For BMRB entry 19916: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 122.301 0.812 RESID 2 (K): HA 4.581 4.581 4.627 -0.046 RESID 2 (K): CA 53.431 53.431 53.383 0.048 RESID 2 (K): CB 33.967 33.967 35.016 -1.049 RESID 2 (K): H 8.631 8.631 8.232 0.399 RESID 3 (K): N 107.836 107.836 120.410 -12.574 RESID 3 (K): HA 5.439 5.439 4.770 0.669 RESID 3 (K): CA 59.908 59.908 55.240 4.668 RESID 3 (K): CB 31.588 31.588 35.431 -3.842 RESID 3 (K): H 7.628 7.628 8.502 -0.874 RESID 4 (G): N 108.617 108.617 110.849 -2.232 RESID 4 (G): CA 46.333 46.333 45.428 0.905 RESID 4 (G): H 8.906 8.906 8.753 0.153 RESID 5 (T): N 119.761 119.761 114.803 4.958 RESID 5 (T): HA 5.071 5.071 4.929 0.142 RESID 5 (T): CA 58.661 58.661 60.607 -1.946 RESID 5 (T): CB 71.890 71.890 69.911 1.979 RESID 5 (T): H 8.174 8.174 8.122 0.052 RESID 6 (V): N 126.750 126.750 121.796 4.954 RESID 6 (V): HA 3.528 3.528 4.348 -0.820 RESID 6 (V): CA 64.982 64.982 60.600 4.382 RESID 6 (V): CB 31.519 31.519 33.623 -2.104 RESID 6 (V): H 8.852 8.852 8.365 0.487 RESID 7 (K): N 105.153 105.153 130.073 -24.920 RESID 7 (K): HA 4.165 4.165 4.297 -0.132 RESID 7 (K): CA 58.873 58.873 59.163 -0.290 RESID 7 (K): CB 34.175 34.175 33.996 0.179 RESID 7 (K): H 9.168 9.168 8.316 0.852 RESID 8 (W): N 110.143 110.143 116.070 -5.927 RESID 8 (W): HA 4.581 4.581 4.748 -0.167 RESID 8 (W): CA 55.935 55.935 56.478 -0.543 RESID 8 (W): CB 30.650 30.650 30.342 0.308 RESID 8 (W): H 7.407 7.407 7.183 0.224 RESID 9 (F): N 120.125 120.125 125.017 -4.892 RESID 9 (F): HA 4.145 4.145 5.025 -0.880 RESID 9 (F): CA 59.379 59.379 56.975 2.404 RESID 9 (F): CB 42.214 42.214 41.187 1.027 RESID 9 (F): H 9.258 9.258 8.536 0.722 RESID 10 (N): N 127.516 127.516 126.191 1.325 RESID 10 (N): HA 4.942 4.942 4.665 0.277 RESID 10 (N): CA 51.906 51.906 52.160 -0.254 RESID 10 (N): CB 39.100 39.100 38.195 0.905 RESID 10 (N): H 8.230 8.230 8.055 0.175 RESID 11 (A): N 129.268 129.268 127.983 1.285 RESID 11 (A): HA 4.233 4.233 4.245 -0.012 RESID 11 (A): CA 54.086 54.086 54.282 -0.197 RESID 11 (A): CB 18.747 18.747 19.189 -0.442 RESID 11 (A): H 9.091 9.091 8.060 1.031 RESID 12 (E): N 116.380 116.380 117.556 -1.176 RESID 12 (E): HA 4.476 4.476 4.163 0.313 RESID 12 (E): CA 56.706 56.706 58.335 -1.629 RESID 12 (E): CB 30.691 30.691 29.469 1.222 RESID 12 (E): H 7.987 7.987 8.478 -0.491 RESID 13 (K): N 114.392 114.392 116.491 -2.099 RESID 13 (K): HA 4.274 4.274 4.469 -0.195 RESID 13 (K): CA 56.386 56.386 56.180 0.206 RESID 13 (K): CB 34.559 34.559 34.433 0.126 RESID 13 (K): H 7.309 7.309 7.304 0.005 RESID 14 (G): N 105.948 105.948 107.914 -1.966 RESID 14 (G): CA 46.658 46.658 45.124 1.534 RESID 14 (G): H 8.278 8.278 8.201 0.077 RESID 15 (Y): N 111.785 111.785 115.537 -3.752 RESID 15 (Y): HA 4.934 4.934 4.865 0.069 RESID 15 (Y): CA 55.327 55.327 54.753 0.574 RESID 15 (Y): CB 42.372 42.372 40.022 2.350 RESID 15 (Y): H 6.569 6.569 7.452 -0.883 RESID 16 (G): N 105.418 105.418 105.581 -0.163 RESID 16 (G): CA 44.883 44.883 45.297 -0.414 RESID 16 (G): H 7.830 7.830 8.222 -0.392 RESID 17 (F): N 114.432 114.432 117.130 -2.698 RESID 17 (F): HA 5.035 5.035 5.381 -0.346 RESID 17 (F): CA 56.843 56.843 56.114 0.729 RESID 17 (F): CB 45.454 45.454 43.159 2.295 RESID 17 (F): H 7.454 7.454 7.940 -0.486 RESID 18 (I): N 121.518 121.518 121.594 -0.076 RESID 18 (I): HA 4.129 4.129 4.379 -0.250 RESID 18 (I): CA 59.659 59.659 59.799 -0.140 RESID 18 (I): CB 42.158 42.158 40.929 1.229 RESID 18 (I): H 9.396 9.396 7.742 1.654 RESID 19 (Q): N 126.502 126.502 121.724 4.778 RESID 19 (Q): HA 4.167 4.167 4.873 -0.706 RESID 19 (Q): CA 59.693 59.693 54.289 5.404 RESID 19 (Q): CB 30.170 30.170 30.765 -0.595 RESID 19 (Q): H 9.361 9.361 8.648 0.713 RESID 20 (Q): HA 4.717 4.717 4.795 -0.078 RESID 21 (E): N 122.894 122.894 118.728 4.166 RESID 21 (E): HA 4.630 4.630 4.061 0.569 RESID 21 (E): CA 56.686 56.686 58.200 -1.514 RESID 21 (E): CB 30.680 30.680 29.503 1.177 RESID 21 (E): H 9.160 9.160 8.907 0.253 RESID 22 (E): N 117.061 117.061 118.955 -1.894 RESID 22 (E): HA 4.543 4.543 4.159 0.384 RESID 22 (E): CA 53.828 53.828 58.065 -4.237 RESID 22 (E): H 7.926 7.926 8.399 -0.473 RESID 23 (G): N 107.682 107.682 106.027 1.655 RESID 23 (G): CA 45.988 45.988 44.965 1.023 RESID 23 (G): H 7.729 7.729 8.098 -0.369 RESID 24 (P): HA 4.137 4.137 4.760 -0.623 RESID 24 (P): CA 57.122 57.122 62.356 -5.234 RESID 24 (P): CB 33.407 33.407 32.029 1.378 RESID 25 (D): N 118.596 118.596 118.173 0.423 RESID 25 (D): HA 4.790 4.790 5.073 -0.283 RESID 25 (D): CA 55.450 55.450 53.115 2.334 RESID 25 (D): CB 41.367 41.367 42.074 -0.707 RESID 25 (D): H 8.072 8.072 8.403 -0.331 RESID 26 (V): N 120.823 120.823 117.273 3.550 RESID 26 (V): HA 4.301 4.301 4.200 0.101 RESID 26 (V): CA 60.962 60.962 60.047 0.915 RESID 26 (V): CB 34.708 34.708 35.511 -0.803 RESID 26 (V): H 9.284 9.284 8.006 1.278 RESID 27 (F): N 130.612 130.612 127.097 3.515 RESID 27 (F): HA 3.414 3.414 3.895 -0.481 RESID 27 (F): CA 58.799 58.799 56.762 2.037 RESID 27 (F): CB 40.113 40.113 39.764 0.349 RESID 27 (F): H 8.424 8.424 8.175 0.249 RESID 28 (V): N 124.051 124.051 123.527 0.524 RESID 28 (V): HA 4.363 4.363 4.603 -0.240 RESID 28 (V): CA 57.827 57.827 58.951 -1.124 RESID 28 (V): CB 34.377 34.377 35.849 -1.472 RESID 28 (V): H 7.451 7.451 7.859 -0.408 RESID 29 (H): N 127.054 127.054 122.819 4.235 RESID 29 (H): HA 4.588 4.588 5.015 -0.427 RESID 29 (H): CA 55.827 55.827 55.307 0.520 RESID 29 (H): CB 33.640 33.640 33.703 -0.063 RESID 29 (H): H 8.538 8.538 8.099 0.439 RESID 30 (F): N 122.786 122.786 120.398 2.388 RESID 30 (F): HA 3.918 3.918 4.423 -0.505 RESID 30 (F): CA 59.878 59.878 60.161 -0.283 RESID 30 (F): CB 36.370 36.370 39.054 -2.684 RESID 30 (F): H 8.075 8.075 8.798 -0.723 RESID 31 (T): N 116.432 116.432 107.896 8.536 RESID 31 (T): HA 3.654 3.654 3.939 -0.285 RESID 31 (T): CA 60.134 60.134 62.049 -1.915 RESID 31 (T): CB 62.685 62.685 68.554 -5.869 RESID 31 (T): H 6.996 6.996 7.530 -0.534 RESID 32 (A): N 124.577 124.577 123.092 1.485 RESID 32 (A): HA 4.393 4.393 4.628 -0.235 RESID 32 (A): CA 52.621 52.621 51.733 0.888 RESID 32 (A): CB 21.069 21.069 20.801 0.268 RESID 32 (A): H 7.955 7.955 7.802 0.153 RESID 33 (I): N 121.037 121.037 120.938 0.099 RESID 33 (I): HA 3.885 3.885 3.859 0.026 RESID 33 (I): CA 62.796 62.796 63.546 -0.750 RESID 33 (I): CB 37.821 37.821 37.960 -0.139 RESID 33 (I): H 7.660 7.660 7.775 -0.115 RESID 34 (E): N 127.241 127.241 128.403 -1.162 RESID 34 (E): HA 4.305 4.305 4.551 -0.246 RESID 34 (E): CA 54.822 54.822 55.436 -0.614 RESID 34 (E): CB 28.145 28.145 29.135 -0.990 RESID 34 (E): H 8.910 8.910 8.196 0.714 RESID 35 (A): N 120.119 120.119 125.123 -5.004 RESID 35 (A): HA 4.623 4.623 4.590 0.033 RESID 35 (A): CA 53.525 53.525 51.631 1.894 RESID 35 (A): CB 20.402 20.402 21.267 -0.865 RESID 35 (A): H 7.462 7.462 7.877 -0.415 RESID 36 (D): N 122.296 122.296 122.114 0.182 RESID 36 (D): HA 4.582 4.582 4.870 -0.288 RESID 36 (D): CA 54.932 54.932 53.749 1.183 RESID 36 (D): CB 41.105 41.105 40.242 0.863 RESID 36 (D): H 8.570 8.570 8.680 -0.110 RESID 37 (G): N 109.695 109.695 109.029 0.666 RESID 37 (G): CA 44.566 44.566 44.521 0.045 RESID 37 (G): H 8.330 8.330 7.990 0.340 RESID 38 (F): N 123.422 123.422 124.842 -1.420 RESID 38 (F): HA 4.046 4.046 4.500 -0.454 RESID 38 (F): CA 59.880 59.880 58.510 1.370 RESID 38 (F): CB 38.434 38.434 38.788 -0.355 RESID 38 (F): H 8.351 8.351 8.392 -0.041 RESID 40 (T): HA 3.777 3.777 4.067 -0.290 RESID 40 (T): CA 56.809 56.809 61.537 -4.728 RESID 40 (T): CB 64.518 64.518 70.530 -6.012 RESID 40 (T): H 7.802 7.802 7.494 0.308 RESID 41 (L): N 118.152 118.152 124.209 -6.057 RESID 41 (L): HA 4.431 4.431 4.419 0.012 RESID 41 (L): CA 52.594 52.594 52.327 0.267 RESID 41 (L): CB 46.718 46.718 43.885 2.833 RESID 41 (L): H 5.742 5.742 7.174 -1.432 RESID 42 (N): N 118.219 118.219 117.916 0.303 RESID 42 (N): HA 4.944 4.944 4.866 0.078 RESID 42 (N): CA 52.316 52.316 52.242 0.074 RESID 42 (N): CB 43.392 43.392 41.351 2.041 RESID 42 (N): H 8.192 8.192 8.391 -0.199 RESID 43 (E): N 121.201 121.201 125.552 -4.351 RESID 43 (E): HA 3.557 3.557 3.911 -0.354 RESID 43 (E): CA 58.368 58.368 58.300 0.069 RESID 43 (E): CB 29.362 29.362 29.705 -0.343 RESID 43 (E): H 8.686 8.686 8.973 -0.287 RESID 44 (G): N 114.085 114.085 115.697 -1.612 RESID 44 (G): CA 45.262 45.262 44.684 0.578 RESID 44 (G): H 9.050 9.050 8.877 0.173 RESID 45 (E): N 121.062 121.062 122.334 -1.272 RESID 45 (E): HA 4.169 4.169 4.184 -0.015 RESID 45 (E): CA 56.376 56.376 55.294 1.082 RESID 45 (E): CB 30.262 30.262 31.396 -1.134 RESID 45 (E): H 7.732 7.732 7.843 -0.111 RESID 46 (H): N 126.237 126.237 119.736 6.501 RESID 46 (H): HA 5.019 5.019 4.919 0.100 RESID 46 (H): CA 56.638 56.638 55.645 0.993 RESID 46 (H): CB 33.163 33.163 30.375 2.788 RESID 46 (H): H 8.779 8.779 8.022 0.757 RESID 47 (V): N 115.625 115.625 114.508 1.117 RESID 47 (V): HA 5.353 5.353 4.911 0.442 RESID 47 (V): CA 58.866 58.866 60.148 -1.282 RESID 47 (V): CB 37.051 37.051 35.500 1.551 RESID 47 (V): H 8.542 8.542 9.125 -0.583 RESID 48 (E): N 114.841 114.841 124.334 -9.493 RESID 48 (E): HA 4.638 4.638 5.193 -0.555 RESID 48 (E): CA 55.993 55.993 55.276 0.717 RESID 48 (E): CB 26.162 26.162 32.570 -6.408 RESID 48 (E): H 9.064 9.064 8.539 0.525 RESID 49 (F): N 117.577 117.577 116.967 0.610 RESID 49 (F): HA 5.225 5.225 5.151 0.074 RESID 49 (F): CA 56.659 56.659 56.927 -0.268 RESID 49 (F): CB 40.430 40.430 41.500 -1.070 RESID 49 (F): H 8.625 8.625 8.893 -0.268 RESID 50 (E): N 110.691 110.691 124.177 -13.486 RESID 50 (E): HA 5.059 5.059 4.596 0.463 RESID 50 (E): CA 60.010 60.010 54.795 5.215 RESID 50 (E): CB 30.479 30.479 30.350 0.129 RESID 50 (E): H 8.987 8.987 8.243 0.744 RESID 51 (V): N 121.237 121.237 121.111 0.126 RESID 51 (V): HA 4.697 4.697 4.844 -0.147 RESID 51 (V): CA 61.447 61.447 62.721 -1.274 RESID 51 (V): CB 39.068 39.068 32.471 6.597 RESID 51 (V): H 8.666 8.666 8.233 0.433 RESID 52 (E): N 127.902 127.902 127.872 0.030 RESID 52 (E): HA 4.678 4.678 4.880 -0.202 RESID 52 (E): CA 53.653 53.653 52.631 1.022 RESID 52 (E): CB 31.635 31.635 31.356 0.279 RESID 52 (E): H 9.288 9.288 8.235 1.053 RESID 54 (G): H 9.310 9.310 8.601 0.709 RESID 55 (R): N 118.579 118.579 121.445 -2.866 RESID 55 (R): HA 4.518 4.518 4.525 -0.007 RESID 55 (R): CA 58.203 58.203 55.814 2.389 RESID 55 (R): CB 33.244 33.244 33.054 0.190 RESID 55 (R): H 8.808 8.808 8.017 0.791 RESID 56 (G): N 113.954 113.954 105.921 8.033 RESID 56 (G): CA 44.341 44.341 43.743 0.598 RESID 56 (G): H 7.784 7.784 7.532 0.252 RESID 57 (G): N 123.476 123.476 109.016 14.460 RESID 57 (G): CA 44.903 44.903 46.846 -1.943 RESID 57 (G): H 8.631 8.631 8.334 0.297 RESID 58 (K): N 114.286 114.286 119.762 -5.476 RESID 58 (K): HA 4.338 4.338 4.151 0.187 RESID 58 (K): CA 55.243 55.243 56.052 -0.809 RESID 58 (K): CB 32.503 32.503 31.217 1.286 RESID 58 (K): H 8.155 8.155 7.707 0.448 RESID 59 (G): N 107.822 107.822 107.195 0.627 RESID 59 (G): CA 44.348 44.348 44.904 -0.556 RESID 59 (G): H 7.284 7.284 7.743 -0.459 RESID 60 (P): HA 4.869 4.869 4.896 -0.027 RESID 60 (P): CA 63.185 63.185 62.722 0.463 RESID 60 (P): CB 32.891 32.891 31.177 1.714 RESID 61 (Q): N 125.734 125.734 124.459 1.275 RESID 61 (Q): HA 5.181 5.181 5.243 -0.062 RESID 61 (Q): CA 50.924 50.924 53.458 -2.534 RESID 61 (Q): CB 22.667 22.667 33.334 -10.667 RESID 61 (Q): H 8.814 8.814 8.065 0.749 RESID 62 (A): N 122.339 122.339 125.130 -2.791 RESID 62 (A): HA 5.051 5.051 4.628 0.423 RESID 62 (A): CA 51.065 51.065 51.727 -0.662 RESID 62 (A): CB 20.215 20.215 17.909 2.306 RESID 62 (A): H 8.976 8.976 8.968 0.008 RESID 63 (K): N 108.503 108.503 119.168 -10.665 RESID 63 (K): HA 4.616 4.616 4.001 0.615 RESID 63 (K): CA 53.434 53.434 58.542 -5.108 RESID 63 (K): H 9.213 9.213 8.012 1.201 RESID 64 (K): N 116.634 116.634 117.872 -1.238 RESID 64 (K): HA 4.132 4.132 4.538 -0.406 RESID 64 (K): CA 54.661 54.661 54.853 -0.192 RESID 64 (K): CB 38.255 38.255 32.631 5.624 RESID 64 (K): H 9.294 9.294 7.428 1.866 RESID 65 (V): N 118.143 118.143 125.194 -7.051 RESID 65 (V): HA 4.648 4.648 4.572 0.076 RESID 65 (V): CA 63.462 63.462 60.661 2.801 RESID 65 (V): CB 31.514 31.514 35.198 -3.684 RESID 65 (V): H 8.124 8.124 7.951 0.173 RESID 66 (R): N 120.977 120.977 125.332 -4.355 RESID 66 (R): HA 4.765 4.765 4.870 -0.105 RESID 66 (R): CA 59.673 59.673 53.616 6.057 RESID 66 (R): CB 31.738 31.738 34.242 -2.504 RESID 66 (R): H 9.062 9.062 8.590 0.472 RESID 67 (R): N 119.118 119.118 122.353 -3.235 RESID 67 (R): HA 4.627 4.627 4.368 0.259 RESID 67 (R): CA 59.469 59.469 56.235 3.234 RESID 67 (R): CB 33.863 33.863 30.718 3.145 RESID 67 (R): H 8.651 8.651 8.479 0.172 N HA C CA CB H RESID 3 (K): -12.574 0.669 ----- 4.668 -3.842 -0.874 RESID 4 (G): -2.232 ----- ----- 0.905 ----- 0.153 RESID 5 (T): 4.958 0.142 ----- -1.946 1.979 0.052 RESID 6 (V): 4.954 -0.820 ----- 4.382 -2.104 0.487 RESID 7 (K): -24.920 -0.132 ----- -0.290 0.179 0.852 RESID 8 (W): -5.927 -0.167 ----- -0.543 0.308 0.224 RESID 9 (F): -4.892 -0.880 ----- 2.404 1.027 0.722 RESID 10 (N): 1.325 0.277 ----- -0.254 0.905 0.175 RESID 11 (A): 1.285 -0.012 ----- -0.197 -0.442 1.031 RESID 12 (E): -1.176 0.313 ----- -1.629 1.222 -0.491 RESID 13 (K): -2.099 -0.195 ----- 0.206 0.126 0.005 RESID 14 (G): -1.966 ----- ----- 1.534 ----- 0.077 RESID 15 (Y): -3.752 0.069 ----- 0.574 2.350 -0.883 RESID 16 (G): -0.163 ----- ----- -0.414 ----- -0.392 RESID 17 (F): -2.698 -0.346 ----- 0.729 2.295 -0.486 RESID 18 (I): -0.076 -0.250 ----- -0.140 1.229 1.654 RESID 19 (Q): 4.778 -0.706 ----- 5.404 -0.595 0.713 RESID 20 (Q): ----- -0.078 ----- ----- ----- ----- RESID 21 (E): 4.166 0.569 ----- -1.514 1.177 0.253 RESID 22 (E): -1.894 0.384 ----- -4.237 ----- -0.473 RESID 23 (G): 1.655 ----- ----- 1.023 ----- -0.369 RESID 24 (P): ----- -0.623 ----- -5.234 1.378 ----- RESID 25 (D): 0.423 -0.283 ----- 2.334 -0.707 -0.331 RESID 26 (V): 3.550 0.101 ----- 0.915 -0.803 1.278 RESID 27 (F): 3.515 -0.481 ----- 2.037 0.349 0.249 RESID 28 (V): 0.524 -0.240 ----- -1.124 -1.472 -0.408 RESID 29 (H): 4.235 -0.427 ----- 0.520 -0.063 0.439 RESID 30 (F): 2.388 -0.505 ----- -0.283 -2.684 -0.723 RESID 31 (T): 8.536 -0.285 ----- -1.915 -5.869 -0.534 RESID 32 (A): 1.485 -0.235 ----- 0.888 0.268 0.153 RESID 33 (I): 0.099 0.026 ----- -0.750 -0.139 -0.115 RESID 34 (E): -1.162 -0.246 ----- -0.614 -0.990 0.714 RESID 35 (A): -5.004 0.033 ----- 1.894 -0.865 -0.415 RESID 36 (D): 0.182 -0.288 ----- 1.183 0.863 -0.110 RESID 37 (G): 0.666 ----- ----- 0.045 ----- 0.340 RESID 38 (F): -1.420 -0.454 ----- 1.370 -0.355 -0.041 RESID 40 (T): ----- -0.290 ----- -4.728 -6.012 0.308 RESID 41 (L): -6.057 0.012 ----- 0.267 2.833 -1.432 RESID 42 (N): 0.303 0.078 ----- 0.074 2.041 -0.199 RESID 43 (E): -4.351 -0.354 ----- 0.069 -0.343 -0.287 RESID 44 (G): -1.612 ----- ----- 0.578 ----- 0.173 RESID 45 (E): -1.272 -0.015 ----- 1.082 -1.134 -0.111 RESID 46 (H): 6.501 0.100 ----- 0.993 2.788 0.757 RESID 47 (V): 1.117 0.442 ----- -1.282 1.551 -0.583 RESID 48 (E): -9.493 -0.555 ----- 0.717 -6.408 0.525 RESID 49 (F): 0.610 0.074 ----- -0.268 -1.070 -0.268 RESID 50 (E): -13.486 0.463 ----- 5.215 0.129 0.744 RESID 51 (V): 0.126 -0.147 ----- -1.274 6.597 0.433 RESID 52 (E): 0.030 -0.202 ----- 1.022 0.279 1.053 RESID 54 (G): ----- ----- ----- ----- ----- 0.709 RESID 55 (R): -2.866 -0.007 ----- 2.389 0.190 0.791 RESID 56 (G): 8.033 ----- ----- 0.598 ----- 0.252 RESID 57 (G): 14.460 ----- ----- -1.943 ----- 0.297 RESID 58 (K): -5.476 0.187 ----- -0.809 1.286 0.448 RESID 59 (G): 0.627 ----- ----- -0.556 ----- -0.459 RESID 60 (P): ----- -0.027 ----- 0.463 1.714 ----- RESID 61 (Q): 1.275 -0.062 ----- -2.534 -10.667 0.749 RESID 62 (A): -2.791 0.423 ----- -0.662 2.306 0.008 RESID 63 (K): -10.665 0.615 ----- -5.108 ----- 1.201 RESID 64 (K): -1.238 -0.406 ----- -0.192 5.624 1.866 RESID 65 (V): -7.051 0.076 ----- 2.801 -3.684 0.173 RESID 66 (R): -4.355 -0.105 ----- 6.057 -2.504 0.472 RESID 67 (R): -3.235 0.259 ----- 3.234 3.145 0.172 DATA CS_STAT_INFO N RMS: 5.849 ppm Count: 59 Average Difference: 1.073 +/- 5.800 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 74 Average Difference: 0.022 +/- 0.511 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.258 ppm Count: 62 Average Difference: -0.293 +/- 2.257 ppm DATA CS_STAT_INFO CB RMS: 2.878 ppm Count: 51 Average Difference: 0.150 +/- 2.903 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 61 Average Difference: -0.182 +/- 0.624 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 122.593 0.520 RESID 2 (K): HA 4.581 4.581 4.510 0.071 RESID 2 (K): CA 53.431 53.431 53.807 -0.376 RESID 2 (K): CB 33.967 33.967 35.862 -1.895 RESID 2 (K): H 8.631 8.631 8.438 0.193 RESID 3 (K): N 107.836 107.836 120.657 -12.821 RESID 3 (K): HA 5.439 5.439 4.632 0.807 RESID 3 (K): CA 59.908 59.908 55.188 4.720 RESID 3 (K): CB 31.588 31.588 35.131 -3.543 RESID 3 (K): H 7.628 7.628 8.738 -1.110 RESID 4 (G): N 108.617 108.617 110.183 -1.566 RESID 4 (G): CA 46.333 46.333 45.480 0.853 RESID 4 (G): H 8.906 8.906 8.638 0.268 RESID 5 (T): N 119.761 119.761 114.376 5.385 RESID 5 (T): HA 5.071 5.071 4.905 0.166 RESID 5 (T): CA 58.661 58.661 61.673 -3.012 RESID 5 (T): CB 71.890 71.890 70.110 1.780 RESID 5 (T): H 8.174 8.174 8.139 0.035 RESID 6 (V): N 126.750 126.750 121.745 5.005 RESID 6 (V): HA 3.528 3.528 4.159 -0.631 RESID 6 (V): CA 64.982 64.982 60.950 4.032 RESID 6 (V): CB 31.519 31.519 33.700 -2.180 RESID 6 (V): H 8.852 8.852 8.432 0.420 RESID 7 (K): N 105.153 105.153 130.602 -25.449 RESID 7 (K): HA 4.165 4.165 4.269 -0.104 RESID 7 (K): CA 58.873 58.873 58.746 0.127 RESID 7 (K): CB 34.175 34.175 33.933 0.242 RESID 7 (K): H 9.168 9.168 8.291 0.877 RESID 8 (W): N 110.143 110.143 115.693 -5.550 RESID 8 (W): HA 4.581 4.581 4.715 -0.134 RESID 8 (W): CA 55.935 55.935 56.800 -0.865 RESID 8 (W): CB 30.650 30.650 30.033 0.617 RESID 8 (W): H 7.407 7.407 7.181 0.226 RESID 9 (F): N 120.125 120.125 124.877 -4.752 RESID 9 (F): HA 4.145 4.145 4.902 -0.756 RESID 9 (F): CA 59.379 59.379 57.073 2.306 RESID 9 (F): CB 42.214 42.214 42.019 0.195 RESID 9 (F): H 9.258 9.258 8.550 0.708 RESID 10 (N): N 127.516 127.516 125.133 2.383 RESID 10 (N): HA 4.942 4.942 4.873 0.069 RESID 10 (N): CA 51.906 51.906 51.879 0.027 RESID 10 (N): CB 39.100 39.100 39.980 -0.880 RESID 10 (N): H 8.230 8.230 8.204 0.026 RESID 11 (A): N 129.268 129.268 128.719 0.549 RESID 11 (A): HA 4.233 4.233 4.274 -0.041 RESID 11 (A): CA 54.086 54.086 54.247 -0.161 RESID 11 (A): CB 18.747 18.747 19.287 -0.540 RESID 11 (A): H 9.091 9.091 8.657 0.434 RESID 12 (E): N 116.380 116.380 118.195 -1.815 RESID 12 (E): HA 4.476 4.476 4.065 0.411 RESID 12 (E): CA 56.706 56.706 58.878 -2.172 RESID 12 (E): CB 30.691 30.691 29.136 1.555 RESID 12 (E): H 7.987 7.987 8.385 -0.398 RESID 13 (K): N 114.392 114.392 116.063 -1.671 RESID 13 (K): HA 4.274 4.274 4.348 -0.074 RESID 13 (K): CA 56.386 56.386 56.022 0.364 RESID 13 (K): CB 34.559 34.559 33.512 1.047 RESID 13 (K): H 7.309 7.309 8.012 -0.703 RESID 14 (G): N 105.948 105.948 107.660 -1.712 RESID 14 (G): CA 46.658 46.658 45.093 1.565 RESID 14 (G): H 8.278 8.278 8.228 0.050 RESID 15 (Y): N 111.785 111.785 115.936 -4.151 RESID 15 (Y): HA 4.934 4.934 4.905 0.029 RESID 15 (Y): CA 55.327 55.327 54.153 1.175 RESID 15 (Y): CB 42.372 42.372 39.816 2.556 RESID 15 (Y): H 6.569 6.569 7.694 -1.125 RESID 16 (G): N 105.418 105.418 105.157 0.261 RESID 16 (G): CA 44.883 44.883 45.208 -0.325 RESID 16 (G): H 7.830 7.830 8.015 -0.185 RESID 17 (F): N 114.432 114.432 116.664 -2.232 RESID 17 (F): HA 5.035 5.035 5.295 -0.260 RESID 17 (F): CA 56.843 56.843 55.868 0.975 RESID 17 (F): CB 45.454 45.454 43.207 2.247 RESID 17 (F): H 7.454 7.454 7.770 -0.316 RESID 18 (I): N 121.518 121.518 121.105 0.413 RESID 18 (I): HA 4.129 4.129 4.313 -0.184 RESID 18 (I): CA 59.659 59.659 59.930 -0.271 RESID 18 (I): CB 42.158 42.158 41.247 0.911 RESID 18 (I): H 9.396 9.396 7.700 1.696 RESID 19 (Q): N 126.502 126.502 122.225 4.277 RESID 19 (Q): HA 4.167 4.167 4.835 -0.668 RESID 19 (Q): CA 59.693 59.693 53.565 6.128 RESID 19 (Q): CB 30.170 30.170 29.253 0.917 RESID 19 (Q): H 9.361 9.361 8.909 0.452 RESID 20 (Q): HA 4.717 4.717 4.763 -0.046 RESID 21 (E): N 122.894 122.894 118.801 4.093 RESID 21 (E): HA 4.630 4.630 4.101 0.529 RESID 21 (E): CA 56.686 56.686 58.231 -1.545 RESID 21 (E): CB 30.680 30.680 29.492 1.188 RESID 21 (E): H 9.160 9.160 8.899 0.261 RESID 22 (E): N 117.061 117.061 118.919 -1.858 RESID 22 (E): HA 4.543 4.543 4.172 0.371 RESID 22 (E): CA 53.828 53.828 58.513 -4.685 RESID 22 (E): H 7.926 7.926 8.390 -0.464 RESID 23 (G): N 107.682 107.682 106.400 1.282 RESID 23 (G): CA 45.988 45.988 45.012 0.976 RESID 23 (G): H 7.729 7.729 8.112 -0.383 RESID 24 (P): HA 4.137 4.137 4.714 -0.577 RESID 24 (P): CA 57.122 57.122 62.376 -5.254 RESID 24 (P): CB 33.407 33.407 32.104 1.303 RESID 25 (D): N 118.596 118.596 118.241 0.355 RESID 25 (D): HA 4.790 4.790 5.146 -0.356 RESID 25 (D): CA 55.450 55.450 53.100 2.349 RESID 25 (D): CB 41.367 41.367 42.075 -0.708 RESID 25 (D): H 8.072 8.072 8.386 -0.314 RESID 26 (V): N 120.823 120.823 117.025 3.798 RESID 26 (V): HA 4.301 4.301 4.170 0.131 RESID 26 (V): CA 60.962 60.962 60.168 0.794 RESID 26 (V): CB 34.708 34.708 34.763 -0.055 RESID 26 (V): H 9.284 9.284 7.683 1.601 RESID 27 (F): N 130.612 130.612 126.610 4.002 RESID 27 (F): HA 3.414 3.414 3.966 -0.552 RESID 27 (F): CA 58.799 58.799 57.672 1.127 RESID 27 (F): CB 40.113 40.113 39.877 0.236 RESID 27 (F): H 8.424 8.424 8.039 0.385 RESID 28 (V): N 124.051 124.051 120.817 3.234 RESID 28 (V): HA 4.363 4.363 4.543 -0.180 RESID 28 (V): CA 57.827 57.827 59.534 -1.707 RESID 28 (V): CB 34.377 34.377 35.451 -1.074 RESID 28 (V): H 7.451 7.451 7.778 -0.327 RESID 29 (H): N 127.054 127.054 122.924 4.130 RESID 29 (H): HA 4.588 4.588 5.110 -0.522 RESID 29 (H): CA 55.827 55.827 55.272 0.555 RESID 29 (H): CB 33.640 33.640 34.257 -0.617 RESID 29 (H): H 8.538 8.538 8.289 0.249 RESID 30 (F): N 122.786 122.786 121.345 1.441 RESID 30 (F): HA 3.918 3.918 4.525 -0.607 RESID 30 (F): CA 59.878 59.878 60.354 -0.476 RESID 30 (F): CB 36.370 36.370 38.769 -2.399 RESID 30 (F): H 8.075 8.075 9.104 -1.029 RESID 31 (T): N 116.432 116.432 113.278 3.154 RESID 31 (T): HA 3.654 3.654 3.865 -0.211 RESID 31 (T): CA 60.134 60.134 63.068 -2.934 RESID 31 (T): CB 62.685 62.685 68.384 -5.699 RESID 31 (T): H 6.996 6.996 8.000 -1.004 RESID 32 (A): N 124.577 124.577 121.689 2.888 RESID 32 (A): HA 4.393 4.393 4.729 -0.336 RESID 32 (A): CA 52.621 52.621 51.161 1.460 RESID 32 (A): CB 21.069 21.069 21.105 -0.036 RESID 32 (A): H 7.955 7.955 7.845 0.110 RESID 33 (I): N 121.037 121.037 120.151 0.886 RESID 33 (I): HA 3.885 3.885 4.124 -0.239 RESID 33 (I): CA 62.796 62.796 61.530 1.266 RESID 33 (I): CB 37.821 37.821 38.824 -1.002 RESID 33 (I): H 7.660 7.660 7.513 0.147 RESID 34 (E): N 127.241 127.241 128.487 -1.246 RESID 34 (E): HA 4.305 4.305 4.574 -0.269 RESID 34 (E): CA 54.822 54.822 55.377 -0.555 RESID 34 (E): CB 28.145 28.145 29.177 -1.032 RESID 34 (E): H 8.910 8.910 8.291 0.619 RESID 35 (A): N 120.119 120.119 124.722 -4.603 RESID 35 (A): HA 4.623 4.623 4.561 0.062 RESID 35 (A): CA 53.525 53.525 51.226 2.299 RESID 35 (A): CB 20.402 20.402 21.167 -0.765 RESID 35 (A): H 7.462 7.462 7.726 -0.264 RESID 36 (D): N 122.296 122.296 121.973 0.323 RESID 36 (D): HA 4.582 4.582 4.813 -0.231 RESID 36 (D): CA 54.932 54.932 54.203 0.729 RESID 36 (D): CB 41.105 41.105 40.114 0.992 RESID 36 (D): H 8.570 8.570 8.596 -0.026 RESID 37 (G): N 109.695 109.695 110.247 -0.552 RESID 37 (G): CA 44.566 44.566 44.488 0.078 RESID 37 (G): H 8.330 8.330 8.075 0.255 RESID 38 (F): N 123.422 123.422 125.204 -1.782 RESID 38 (F): HA 4.046 4.046 4.470 -0.424 RESID 38 (F): CA 59.880 59.880 57.372 2.508 RESID 38 (F): CB 38.434 38.434 39.464 -1.030 RESID 38 (F): H 8.351 8.351 8.620 -0.269 RESID 40 (T): HA 3.777 3.777 4.066 -0.289 RESID 40 (T): CA 56.809 56.809 60.820 -4.011 RESID 40 (T): CB 64.518 64.518 70.514 -5.996 RESID 40 (T): H 7.802 7.802 7.728 0.074 RESID 41 (L): N 118.152 118.152 124.375 -6.223 RESID 41 (L): HA 4.431 4.431 4.474 -0.043 RESID 41 (L): CA 52.594 52.594 53.432 -0.838 RESID 41 (L): CB 46.718 46.718 44.885 1.833 RESID 41 (L): H 5.742 5.742 7.246 -1.504 RESID 42 (N): N 118.219 118.219 119.031 -0.812 RESID 42 (N): HA 4.944 4.944 4.909 0.035 RESID 42 (N): CA 52.316 52.316 52.289 0.027 RESID 42 (N): CB 43.392 43.392 40.921 2.471 RESID 42 (N): H 8.192 8.192 8.531 -0.339 RESID 43 (E): N 121.201 121.201 125.909 -4.708 RESID 43 (E): HA 3.557 3.557 3.894 -0.337 RESID 43 (E): CA 58.368 58.368 58.286 0.082 RESID 43 (E): CB 29.362 29.362 29.580 -0.218 RESID 43 (E): H 8.686 8.686 9.029 -0.343 RESID 44 (G): N 114.085 114.085 115.743 -1.658 RESID 44 (G): CA 45.262 45.262 44.566 0.696 RESID 44 (G): H 9.050 9.050 8.677 0.373 RESID 45 (E): N 121.062 121.062 122.397 -1.335 RESID 45 (E): HA 4.169 4.169 4.118 0.051 RESID 45 (E): CA 56.376 56.376 55.153 1.223 RESID 45 (E): CB 30.262 30.262 31.385 -1.123 RESID 45 (E): H 7.732 7.732 7.928 -0.196 RESID 46 (H): N 126.237 126.237 119.929 6.308 RESID 46 (H): HA 5.019 5.019 4.881 0.138 RESID 46 (H): CA 56.638 56.638 55.404 1.234 RESID 46 (H): CB 33.163 33.163 30.268 2.895 RESID 46 (H): H 8.779 8.779 7.821 0.958 RESID 47 (V): N 115.625 115.625 114.434 1.191 RESID 47 (V): HA 5.353 5.353 4.900 0.453 RESID 47 (V): CA 58.866 58.866 60.163 -1.297 RESID 47 (V): CB 37.051 37.051 35.492 1.559 RESID 47 (V): H 8.542 8.542 9.064 -0.522 RESID 48 (E): N 114.841 114.841 124.260 -9.419 RESID 48 (E): HA 4.638 4.638 5.020 -0.382 RESID 48 (E): CA 55.993 55.993 55.074 0.919 RESID 48 (E): CB 26.162 26.162 32.695 -6.533 RESID 48 (E): H 9.064 9.064 8.490 0.574 RESID 49 (F): N 117.577 117.577 117.094 0.483 RESID 49 (F): HA 5.225 5.225 5.105 0.120 RESID 49 (F): CA 56.659 56.659 56.912 -0.253 RESID 49 (F): CB 40.430 40.430 41.612 -1.182 RESID 49 (F): H 8.625 8.625 8.781 -0.156 RESID 50 (E): N 110.691 110.691 124.243 -13.552 RESID 50 (E): HA 5.059 5.059 4.607 0.452 RESID 50 (E): CA 60.010 60.010 54.817 5.193 RESID 50 (E): CB 30.479 30.479 30.643 -0.164 RESID 50 (E): H 8.987 8.987 8.117 0.870 RESID 51 (V): N 121.237 121.237 122.606 -1.369 RESID 51 (V): HA 4.697 4.697 4.268 0.429 RESID 51 (V): CA 61.447 61.447 63.050 -1.603 RESID 51 (V): CB 39.068 39.068 31.475 7.593 RESID 51 (V): H 8.666 8.666 8.126 0.540 RESID 52 (E): N 127.902 127.902 128.458 -0.556 RESID 52 (E): HA 4.678 4.678 4.430 0.248 RESID 52 (E): CA 53.653 53.653 54.082 -0.429 RESID 52 (E): CB 31.635 31.635 30.917 0.718 RESID 52 (E): H 9.288 9.288 8.179 1.109 RESID 54 (G): H 9.310 9.310 8.518 0.792 RESID 55 (R): N 118.579 118.579 121.067 -2.488 RESID 55 (R): HA 4.518 4.518 4.455 0.063 RESID 55 (R): CA 58.203 58.203 55.667 2.535 RESID 55 (R): CB 33.244 33.244 32.461 0.783 RESID 55 (R): H 8.808 8.808 7.607 1.201 RESID 56 (G): N 113.954 113.954 107.052 6.902 RESID 56 (G): CA 44.341 44.341 44.336 0.005 RESID 56 (G): H 7.784 7.784 7.554 0.230 RESID 57 (G): N 123.476 123.476 110.702 12.774 RESID 57 (G): CA 44.903 44.903 47.071 -2.168 RESID 57 (G): H 8.631 8.631 7.795 0.836 RESID 58 (K): N 114.286 114.286 119.982 -5.696 RESID 58 (K): HA 4.338 4.338 4.443 -0.105 RESID 58 (K): CA 55.243 55.243 55.512 -0.269 RESID 58 (K): CB 32.503 32.503 32.131 0.372 RESID 58 (K): H 8.155 8.155 7.937 0.218 RESID 59 (G): N 107.822 107.822 107.876 -0.054 RESID 59 (G): CA 44.348 44.348 45.057 -0.709 RESID 59 (G): H 7.284 7.284 7.797 -0.513 RESID 60 (P): HA 4.869 4.869 4.902 -0.033 RESID 60 (P): CA 63.185 63.185 62.821 0.364 RESID 60 (P): CB 32.891 32.891 31.528 1.363 RESID 61 (Q): N 125.734 125.734 123.972 1.762 RESID 61 (Q): HA 5.181 5.181 5.315 -0.134 RESID 61 (Q): CA 50.924 50.924 53.509 -2.585 RESID 61 (Q): CB 22.667 22.667 33.388 -10.721 RESID 61 (Q): H 8.814 8.814 8.047 0.767 RESID 62 (A): N 122.339 122.339 121.792 0.547 RESID 62 (A): HA 5.051 5.051 4.702 0.349 RESID 62 (A): CA 51.065 51.065 51.311 -0.246 RESID 62 (A): CB 20.215 20.215 17.868 2.347 RESID 62 (A): H 8.976 8.976 8.622 0.354 RESID 63 (K): N 108.503 108.503 120.434 -11.931 RESID 63 (K): HA 4.616 4.616 4.060 0.556 RESID 63 (K): CA 53.434 53.434 58.910 -5.476 RESID 63 (K): H 9.213 9.213 7.979 1.234 RESID 64 (K): N 116.634 116.634 117.626 -0.992 RESID 64 (K): HA 4.132 4.132 4.464 -0.332 RESID 64 (K): CA 54.661 54.661 55.440 -0.779 RESID 64 (K): CB 38.255 38.255 33.226 5.029 RESID 64 (K): H 9.294 9.294 7.506 1.788 RESID 65 (V): N 118.143 118.143 124.623 -6.480 RESID 65 (V): HA 4.648 4.648 4.435 0.213 RESID 65 (V): CA 63.462 63.462 60.373 3.089 RESID 65 (V): CB 31.514 31.514 34.833 -3.319 RESID 65 (V): H 8.124 8.124 8.208 -0.084 RESID 66 (R): N 120.977 120.977 124.620 -3.643 RESID 66 (R): HA 4.765 4.765 4.997 -0.232 RESID 66 (R): CA 59.673 59.673 53.715 5.958 RESID 66 (R): CB 31.738 31.738 34.412 -2.674 RESID 66 (R): H 9.062 9.062 8.772 0.290 RESID 67 (R): N 119.118 119.118 123.537 -4.419 RESID 67 (R): HA 4.627 4.627 4.354 0.273 RESID 67 (R): CA 59.469 59.469 55.797 3.672 RESID 67 (R): CB 33.863 33.863 30.501 3.362 RESID 67 (R): H 8.651 8.651 8.666 -0.015 N HA C CA CB H RESID 3 (K): -12.821 0.807 ----- 4.720 -3.543 -1.110 RESID 4 (G): -1.566 ----- ----- 0.853 ----- 0.268 RESID 5 (T): 5.385 0.166 ----- -3.012 1.780 0.035 RESID 6 (V): 5.005 -0.631 ----- 4.032 -2.180 0.420 RESID 7 (K): -25.449 -0.104 ----- 0.127 0.242 0.877 RESID 8 (W): -5.550 -0.134 ----- -0.865 0.617 0.226 RESID 9 (F): -4.752 -0.756 ----- 2.306 0.195 0.708 RESID 10 (N): 2.383 0.069 ----- 0.027 -0.880 0.026 RESID 11 (A): 0.549 -0.041 ----- -0.161 -0.540 0.434 RESID 12 (E): -1.815 0.411 ----- -2.172 1.555 -0.398 RESID 13 (K): -1.671 -0.074 ----- 0.364 1.047 -0.703 RESID 14 (G): -1.712 ----- ----- 1.565 ----- 0.050 RESID 15 (Y): -4.151 0.029 ----- 1.175 2.556 -1.125 RESID 16 (G): 0.261 ----- ----- -0.325 ----- -0.185 RESID 17 (F): -2.232 -0.260 ----- 0.975 2.247 -0.316 RESID 18 (I): 0.413 -0.184 ----- -0.271 0.911 1.696 RESID 19 (Q): 4.277 -0.668 ----- 6.128 0.917 0.452 RESID 20 (Q): ----- -0.046 ----- ----- ----- ----- RESID 21 (E): 4.093 0.529 ----- -1.545 1.188 0.261 RESID 22 (E): -1.858 0.371 ----- -4.685 ----- -0.464 RESID 23 (G): 1.282 ----- ----- 0.976 ----- -0.383 RESID 24 (P): ----- -0.577 ----- -5.254 1.303 ----- RESID 25 (D): 0.355 -0.356 ----- 2.349 -0.708 -0.314 RESID 26 (V): 3.798 0.131 ----- 0.794 -0.055 1.601 RESID 27 (F): 4.002 -0.552 ----- 1.127 0.236 0.385 RESID 28 (V): 3.234 -0.180 ----- -1.707 -1.074 -0.327 RESID 29 (H): 4.130 -0.522 ----- 0.555 -0.617 0.249 RESID 30 (F): 1.441 -0.607 ----- -0.476 -2.399 -1.029 RESID 31 (T): 3.154 -0.211 ----- -2.934 -5.699 -1.004 RESID 32 (A): 2.888 -0.336 ----- 1.460 -0.036 0.110 RESID 33 (I): 0.886 -0.239 ----- 1.266 -1.002 0.147 RESID 34 (E): -1.246 -0.269 ----- -0.555 -1.032 0.619 RESID 35 (A): -4.603 0.062 ----- 2.299 -0.765 -0.264 RESID 36 (D): 0.323 -0.231 ----- 0.729 0.992 -0.026 RESID 37 (G): -0.552 ----- ----- 0.078 ----- 0.255 RESID 38 (F): -1.782 -0.424 ----- 2.508 -1.030 -0.269 RESID 40 (T): ----- -0.289 ----- -4.011 -5.996 0.074 RESID 41 (L): -6.223 -0.043 ----- -0.838 1.833 -1.504 RESID 42 (N): -0.812 0.035 ----- 0.027 2.471 -0.339 RESID 43 (E): -4.708 -0.337 ----- 0.082 -0.218 -0.343 RESID 44 (G): -1.658 ----- ----- 0.696 ----- 0.373 RESID 45 (E): -1.335 0.051 ----- 1.223 -1.123 -0.196 RESID 46 (H): 6.308 0.138 ----- 1.234 2.895 0.958 RESID 47 (V): 1.191 0.453 ----- -1.297 1.559 -0.522 RESID 48 (E): -9.419 -0.382 ----- 0.919 -6.533 0.574 RESID 49 (F): 0.483 0.120 ----- -0.253 -1.182 -0.156 RESID 50 (E): -13.552 0.452 ----- 5.193 -0.164 0.870 RESID 51 (V): -1.369 0.429 ----- -1.603 7.593 0.540 RESID 52 (E): -0.556 0.248 ----- -0.429 0.718 1.109 RESID 54 (G): ----- ----- ----- ----- ----- 0.792 RESID 55 (R): -2.488 0.063 ----- 2.535 0.783 1.201 RESID 56 (G): 6.902 ----- ----- 0.005 ----- 0.230 RESID 57 (G): 12.774 ----- ----- -2.168 ----- 0.836 RESID 58 (K): -5.696 -0.105 ----- -0.269 0.372 0.218 RESID 59 (G): -0.054 ----- ----- -0.709 ----- -0.513 RESID 60 (P): ----- -0.033 ----- 0.364 1.363 ----- RESID 61 (Q): 1.762 -0.134 ----- -2.585 -10.721 0.767 RESID 62 (A): 0.547 0.349 ----- -0.246 2.347 0.354 RESID 63 (K): -11.931 0.556 ----- -5.476 ----- 1.234 RESID 64 (K): -0.992 -0.332 ----- -0.779 5.029 1.788 RESID 65 (V): -6.480 0.213 ----- 3.089 -3.319 -0.084 RESID 66 (R): -3.643 -0.232 ----- 5.958 -2.674 0.290 RESID 67 (R): -4.419 0.273 ----- 3.672 3.362 -0.015 DATA CS_STAT_INFO N RMS: 5.761 ppm Count: 59 Average Difference: 1.165 +/- 5.691 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 74 Average Difference: -0.027 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.379 ppm Count: 62 Average Difference: -0.265 +/- 2.383 ppm DATA CS_STAT_INFO CB RMS: 2.897 ppm Count: 51 Average Difference: 0.182 +/- 2.920 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 61 Average Difference: -0.158 +/- 0.682 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 121.779 1.334 RESID 2 (K): HA 4.581 4.581 4.490 0.091 RESID 2 (K): CA 53.431 53.431 53.682 -0.251 RESID 2 (K): CB 33.967 33.967 34.804 -0.837 RESID 2 (K): H 8.631 8.631 8.503 0.128 RESID 3 (K): N 107.836 107.836 122.172 -14.336 RESID 3 (K): HA 5.439 5.439 4.767 0.672 RESID 3 (K): CA 59.908 59.908 55.275 4.633 RESID 3 (K): CB 31.588 31.588 35.346 -3.758 RESID 3 (K): H 7.628 7.628 8.598 -0.970 RESID 4 (G): N 108.617 108.617 110.562 -1.945 RESID 4 (G): CA 46.333 46.333 45.601 0.732 RESID 4 (G): H 8.906 8.906 8.645 0.261 RESID 5 (T): N 119.761 119.761 114.614 5.147 RESID 5 (T): HA 5.071 5.071 4.842 0.229 RESID 5 (T): CA 58.661 58.661 61.136 -2.475 RESID 5 (T): CB 71.890 71.890 70.064 1.826 RESID 5 (T): H 8.174 8.174 8.150 0.024 RESID 6 (V): N 126.750 126.750 121.654 5.096 RESID 6 (V): HA 3.528 3.528 4.234 -0.706 RESID 6 (V): CA 64.982 64.982 60.939 4.043 RESID 6 (V): CB 31.519 31.519 33.355 -1.836 RESID 6 (V): H 8.852 8.852 8.327 0.525 RESID 7 (K): N 105.153 105.153 130.340 -25.187 RESID 7 (K): HA 4.165 4.165 4.211 -0.046 RESID 7 (K): CA 58.873 58.873 58.893 -0.020 RESID 7 (K): CB 34.175 34.175 33.514 0.661 RESID 7 (K): H 9.168 9.168 8.653 0.515 RESID 8 (W): N 110.143 110.143 115.532 -5.389 RESID 8 (W): HA 4.581 4.581 4.763 -0.181 RESID 8 (W): CA 55.935 55.935 56.429 -0.494 RESID 8 (W): CB 30.650 30.650 30.045 0.605 RESID 8 (W): H 7.407 7.407 7.196 0.211 RESID 9 (F): N 120.125 120.125 124.549 -4.424 RESID 9 (F): HA 4.145 4.145 5.053 -0.908 RESID 9 (F): CA 59.379 59.379 57.030 2.349 RESID 9 (F): CB 42.214 42.214 41.194 1.020 RESID 9 (F): H 9.258 9.258 8.711 0.547 RESID 10 (N): N 127.516 127.516 125.970 1.546 RESID 10 (N): HA 4.942 4.942 4.602 0.340 RESID 10 (N): CA 51.906 51.906 51.723 0.183 RESID 10 (N): CB 39.100 39.100 38.332 0.768 RESID 10 (N): H 8.230 8.230 8.071 0.159 RESID 11 (A): N 129.268 129.268 129.871 -0.603 RESID 11 (A): HA 4.233 4.233 4.098 0.135 RESID 11 (A): CA 54.086 54.086 53.953 0.133 RESID 11 (A): CB 18.747 18.747 18.892 -0.145 RESID 11 (A): H 9.091 9.091 8.496 0.595 RESID 12 (E): N 116.380 116.380 118.264 -1.884 RESID 12 (E): HA 4.476 4.476 4.044 0.432 RESID 12 (E): CA 56.706 56.706 58.404 -1.698 RESID 12 (E): CB 30.691 30.691 29.594 1.097 RESID 12 (E): H 7.987 7.987 8.422 -0.435 RESID 13 (K): N 114.392 114.392 115.707 -1.315 RESID 13 (K): HA 4.274 4.274 4.517 -0.243 RESID 13 (K): CA 56.386 56.386 55.706 0.680 RESID 13 (K): CB 34.559 34.559 34.730 -0.171 RESID 13 (K): H 7.309 7.309 7.386 -0.077 RESID 14 (G): N 105.948 105.948 108.311 -2.363 RESID 14 (G): CA 46.658 46.658 45.189 1.469 RESID 14 (G): H 8.278 8.278 8.235 0.043 RESID 15 (Y): N 111.785 111.785 115.819 -4.034 RESID 15 (Y): HA 4.934 4.934 4.966 -0.032 RESID 15 (Y): CA 55.327 55.327 54.712 0.615 RESID 15 (Y): CB 42.372 42.372 40.125 2.247 RESID 15 (Y): H 6.569 6.569 7.471 -0.902 RESID 16 (G): N 105.418 105.418 105.443 -0.025 RESID 16 (G): CA 44.883 44.883 45.396 -0.513 RESID 16 (G): H 7.830 7.830 8.264 -0.434 RESID 17 (F): N 114.432 114.432 116.653 -2.221 RESID 17 (F): HA 5.035 5.035 5.357 -0.322 RESID 17 (F): CA 56.843 56.843 55.897 0.946 RESID 17 (F): CB 45.454 45.454 43.274 2.180 RESID 17 (F): H 7.454 7.454 7.934 -0.480 RESID 18 (I): N 121.518 121.518 121.342 0.176 RESID 18 (I): HA 4.129 4.129 4.368 -0.239 RESID 18 (I): CA 59.659 59.659 59.947 -0.288 RESID 18 (I): CB 42.158 42.158 40.956 1.202 RESID 18 (I): H 9.396 9.396 7.780 1.616 RESID 19 (Q): N 126.502 126.502 122.200 4.302 RESID 19 (Q): HA 4.167 4.167 4.867 -0.700 RESID 19 (Q): CA 59.693 59.693 53.540 6.153 RESID 19 (Q): CB 30.170 30.170 29.722 0.448 RESID 19 (Q): H 9.361 9.361 8.976 0.385 RESID 20 (Q): HA 4.717 4.717 4.836 -0.119 RESID 21 (E): N 122.894 122.894 119.511 3.383 RESID 21 (E): HA 4.630 4.630 4.084 0.546 RESID 21 (E): CA 56.686 56.686 58.399 -1.713 RESID 21 (E): CB 30.680 30.680 29.446 1.234 RESID 21 (E): H 9.160 9.160 8.905 0.255 RESID 22 (E): N 117.061 117.061 118.493 -1.432 RESID 22 (E): HA 4.543 4.543 4.121 0.422 RESID 22 (E): CA 53.828 53.828 58.350 -4.522 RESID 22 (E): H 7.926 7.926 8.199 -0.273 RESID 23 (G): N 107.682 107.682 106.363 1.319 RESID 23 (G): CA 45.988 45.988 45.014 0.974 RESID 23 (G): H 7.729 7.729 8.147 -0.418 RESID 24 (P): HA 4.137 4.137 4.697 -0.560 RESID 24 (P): CA 57.122 57.122 62.418 -5.296 RESID 24 (P): CB 33.407 33.407 32.119 1.288 RESID 25 (D): N 118.596 118.596 118.064 0.532 RESID 25 (D): HA 4.790 4.790 4.806 -0.016 RESID 25 (D): CA 55.450 55.450 53.496 1.954 RESID 25 (D): CB 41.367 41.367 41.666 -0.299 RESID 25 (D): H 8.072 8.072 8.335 -0.263 RESID 26 (V): N 120.823 120.823 117.396 3.427 RESID 26 (V): HA 4.301 4.301 4.243 0.058 RESID 26 (V): CA 60.962 60.962 60.883 0.079 RESID 26 (V): CB 34.708 34.708 35.906 -1.198 RESID 26 (V): H 9.284 9.284 7.731 1.553 RESID 27 (F): N 130.612 130.612 127.147 3.465 RESID 27 (F): HA 3.414 3.414 4.078 -0.664 RESID 27 (F): CA 58.799 58.799 57.636 1.163 RESID 27 (F): CB 40.113 40.113 40.294 -0.181 RESID 27 (F): H 8.424 8.424 8.245 0.179 RESID 28 (V): N 124.051 124.051 123.086 0.965 RESID 28 (V): HA 4.363 4.363 4.713 -0.350 RESID 28 (V): CA 57.827 57.827 59.077 -1.250 RESID 28 (V): CB 34.377 34.377 35.850 -1.473 RESID 28 (V): H 7.451 7.451 7.940 -0.489 RESID 29 (H): N 127.054 127.054 123.223 3.831 RESID 29 (H): HA 4.588 4.588 5.139 -0.551 RESID 29 (H): CA 55.827 55.827 55.314 0.513 RESID 29 (H): CB 33.640 33.640 33.874 -0.234 RESID 29 (H): H 8.538 8.538 8.231 0.307 RESID 30 (F): N 122.786 122.786 121.291 1.495 RESID 30 (F): HA 3.918 3.918 4.529 -0.611 RESID 30 (F): CA 59.878 59.878 59.681 0.197 RESID 30 (F): CB 36.370 36.370 39.002 -2.632 RESID 30 (F): H 8.075 8.075 8.866 -0.791 RESID 31 (T): N 116.432 116.432 113.237 3.195 RESID 31 (T): HA 3.654 3.654 3.986 -0.332 RESID 31 (T): CA 60.134 60.134 62.398 -2.264 RESID 31 (T): CB 62.685 62.685 69.118 -6.433 RESID 31 (T): H 6.996 6.996 7.836 -0.840 RESID 32 (A): N 124.577 124.577 122.528 2.049 RESID 32 (A): HA 4.393 4.393 4.707 -0.314 RESID 32 (A): CA 52.621 52.621 51.409 1.212 RESID 32 (A): CB 21.069 21.069 20.600 0.469 RESID 32 (A): H 7.955 7.955 7.785 0.170 RESID 33 (I): N 121.037 121.037 120.898 0.139 RESID 33 (I): HA 3.885 3.885 3.866 0.019 RESID 33 (I): CA 62.796 62.796 63.516 -0.720 RESID 33 (I): CB 37.821 37.821 37.981 -0.160 RESID 33 (I): H 7.660 7.660 7.724 -0.064 RESID 34 (E): N 127.241 127.241 128.318 -1.077 RESID 34 (E): HA 4.305 4.305 4.543 -0.238 RESID 34 (E): CA 54.822 54.822 55.364 -0.542 RESID 34 (E): CB 28.145 28.145 29.048 -0.903 RESID 34 (E): H 8.910 8.910 8.183 0.727 RESID 35 (A): N 120.119 120.119 126.043 -5.924 RESID 35 (A): HA 4.623 4.623 4.576 0.047 RESID 35 (A): CA 53.525 53.525 51.106 2.418 RESID 35 (A): CB 20.402 20.402 21.086 -0.684 RESID 35 (A): H 7.462 7.462 8.124 -0.662 RESID 36 (D): N 122.296 122.296 121.929 0.367 RESID 36 (D): HA 4.582 4.582 4.708 -0.126 RESID 36 (D): CA 54.932 54.932 53.711 1.221 RESID 36 (D): CB 41.105 41.105 39.856 1.249 RESID 36 (D): H 8.570 8.570 8.501 0.069 RESID 37 (G): N 109.695 109.695 107.966 1.729 RESID 37 (G): CA 44.566 44.566 44.340 0.226 RESID 37 (G): H 8.330 8.330 7.544 0.786 RESID 38 (F): N 123.422 123.422 119.777 3.645 RESID 38 (F): HA 4.046 4.046 4.494 -0.448 RESID 38 (F): CA 59.880 59.880 58.838 1.042 RESID 38 (F): CB 38.434 38.434 39.225 -0.791 RESID 38 (F): H 8.351 8.351 8.085 0.266 RESID 40 (T): HA 3.777 3.777 4.473 -0.696 RESID 40 (T): CA 56.809 56.809 60.522 -3.713 RESID 40 (T): CB 64.518 64.518 70.882 -6.364 RESID 40 (T): H 7.802 7.802 8.106 -0.304 RESID 41 (L): N 118.152 118.152 118.732 -0.580 RESID 41 (L): HA 4.431 4.431 4.411 0.020 RESID 41 (L): CA 52.594 52.594 53.095 -0.501 RESID 41 (L): CB 46.718 46.718 43.736 2.982 RESID 41 (L): H 5.742 5.742 7.322 -1.580 RESID 42 (N): N 118.219 118.219 117.689 0.530 RESID 42 (N): HA 4.944 4.944 4.844 0.100 RESID 42 (N): CA 52.316 52.316 52.152 0.164 RESID 42 (N): CB 43.392 43.392 40.736 2.656 RESID 42 (N): H 8.192 8.192 8.408 -0.216 RESID 43 (E): N 121.201 121.201 125.618 -4.417 RESID 43 (E): HA 3.557 3.557 3.929 -0.372 RESID 43 (E): CA 58.368 58.368 58.238 0.130 RESID 43 (E): CB 29.362 29.362 29.643 -0.281 RESID 43 (E): H 8.686 8.686 8.985 -0.299 RESID 44 (G): N 114.085 114.085 115.797 -1.712 RESID 44 (G): CA 45.262 45.262 44.601 0.661 RESID 44 (G): H 9.050 9.050 8.672 0.378 RESID 45 (E): N 121.062 121.062 122.614 -1.552 RESID 45 (E): HA 4.169 4.169 4.089 0.080 RESID 45 (E): CA 56.376 56.376 55.373 1.004 RESID 45 (E): CB 30.262 30.262 31.209 -0.947 RESID 45 (E): H 7.732 7.732 7.843 -0.111 RESID 46 (H): N 126.237 126.237 120.023 6.214 RESID 46 (H): HA 5.019 5.019 4.826 0.193 RESID 46 (H): CA 56.638 56.638 55.554 1.084 RESID 46 (H): CB 33.163 33.163 30.244 2.919 RESID 46 (H): H 8.779 8.779 7.799 0.980 RESID 47 (V): N 115.625 115.625 114.456 1.169 RESID 47 (V): HA 5.353 5.353 4.910 0.443 RESID 47 (V): CA 58.866 58.866 60.183 -1.317 RESID 47 (V): CB 37.051 37.051 35.472 1.579 RESID 47 (V): H 8.542 8.542 8.951 -0.409 RESID 48 (E): N 114.841 114.841 124.376 -9.535 RESID 48 (E): HA 4.638 4.638 4.978 -0.340 RESID 48 (E): CA 55.993 55.993 55.353 0.640 RESID 48 (E): CB 26.162 26.162 32.624 -6.462 RESID 48 (E): H 9.064 9.064 8.513 0.551 RESID 49 (F): N 117.577 117.577 117.929 -0.352 RESID 49 (F): HA 5.225 5.225 5.175 0.050 RESID 49 (F): CA 56.659 56.659 56.583 0.076 RESID 49 (F): CB 40.430 40.430 41.600 -1.170 RESID 49 (F): H 8.625 8.625 8.845 -0.220 RESID 50 (E): N 110.691 110.691 124.248 -13.557 RESID 50 (E): HA 5.059 5.059 4.557 0.502 RESID 50 (E): CA 60.010 60.010 54.060 5.950 RESID 50 (E): CB 30.479 30.479 29.666 0.813 RESID 50 (E): H 8.987 8.987 8.504 0.483 RESID 51 (V): N 121.237 121.237 120.561 0.676 RESID 51 (V): HA 4.697 4.697 4.910 -0.213 RESID 51 (V): CA 61.447 61.447 62.257 -0.810 RESID 51 (V): CB 39.068 39.068 32.384 6.684 RESID 51 (V): H 8.666 8.666 8.133 0.533 RESID 52 (E): N 127.902 127.902 128.632 -0.730 RESID 52 (E): HA 4.678 4.678 4.941 -0.263 RESID 52 (E): CA 53.653 53.653 52.472 1.181 RESID 52 (E): CB 31.635 31.635 31.665 -0.030 RESID 52 (E): H 9.288 9.288 8.236 1.052 RESID 54 (G): H 9.310 9.310 8.517 0.793 RESID 55 (R): N 118.579 118.579 120.660 -2.081 RESID 55 (R): HA 4.518 4.518 4.579 -0.061 RESID 55 (R): CA 58.203 58.203 55.716 2.487 RESID 55 (R): CB 33.244 33.244 33.171 0.073 RESID 55 (R): H 8.808 8.808 8.101 0.707 RESID 56 (G): N 113.954 113.954 106.688 7.266 RESID 56 (G): CA 44.341 44.341 43.620 0.721 RESID 56 (G): H 7.784 7.784 7.562 0.222 RESID 57 (G): N 123.476 123.476 108.402 15.074 RESID 57 (G): CA 44.903 44.903 46.817 -1.914 RESID 57 (G): H 8.631 8.631 7.976 0.654 RESID 58 (K): N 114.286 114.286 119.757 -5.471 RESID 58 (K): HA 4.338 4.338 4.172 0.166 RESID 58 (K): CA 55.243 55.243 56.132 -0.889 RESID 58 (K): CB 32.503 32.503 31.353 1.150 RESID 58 (K): H 8.155 8.155 7.733 0.422 RESID 59 (G): N 107.822 107.822 107.156 0.666 RESID 59 (G): CA 44.348 44.348 44.910 -0.562 RESID 59 (G): H 7.284 7.284 7.720 -0.436 RESID 60 (P): HA 4.869 4.869 4.891 -0.022 RESID 60 (P): CA 63.185 63.185 62.750 0.435 RESID 60 (P): CB 32.891 32.891 31.267 1.624 RESID 61 (Q): N 125.734 125.734 124.158 1.576 RESID 61 (Q): HA 5.181 5.181 5.285 -0.104 RESID 61 (Q): CA 50.924 50.924 53.520 -2.596 RESID 61 (Q): CB 22.667 22.667 33.474 -10.807 RESID 61 (Q): H 8.814 8.814 8.079 0.735 RESID 62 (A): N 122.339 122.339 125.030 -2.691 RESID 62 (A): HA 5.051 5.051 4.637 0.414 RESID 62 (A): CA 51.065 51.065 51.797 -0.732 RESID 62 (A): CB 20.215 20.215 17.898 2.317 RESID 62 (A): H 8.976 8.976 9.030 -0.054 RESID 63 (K): N 108.503 108.503 119.176 -10.673 RESID 63 (K): HA 4.616 4.616 4.000 0.616 RESID 63 (K): CA 53.434 53.434 58.623 -5.189 RESID 63 (K): H 9.213 9.213 7.975 1.238 RESID 64 (K): N 116.634 116.634 117.561 -0.927 RESID 64 (K): HA 4.132 4.132 4.544 -0.412 RESID 64 (K): CA 54.661 54.661 54.894 -0.233 RESID 64 (K): CB 38.255 38.255 32.831 5.424 RESID 64 (K): H 9.294 9.294 7.435 1.859 RESID 65 (V): N 118.143 118.143 125.776 -7.633 RESID 65 (V): HA 4.648 4.648 4.675 -0.027 RESID 65 (V): CA 63.462 63.462 60.437 3.025 RESID 65 (V): CB 31.514 31.514 34.923 -3.409 RESID 65 (V): H 8.124 8.124 7.992 0.132 RESID 66 (R): N 120.977 120.977 123.969 -2.992 RESID 66 (R): HA 4.765 4.765 4.858 -0.093 RESID 66 (R): CA 59.673 59.673 53.903 5.770 RESID 66 (R): CB 31.738 31.738 34.463 -2.725 RESID 66 (R): H 9.062 9.062 8.782 0.280 RESID 67 (R): N 119.118 119.118 123.449 -4.331 RESID 67 (R): HA 4.627 4.627 4.314 0.313 RESID 67 (R): CA 59.469 59.469 56.419 3.050 RESID 67 (R): CB 33.863 33.863 30.912 2.951 RESID 67 (R): H 8.651 8.651 8.661 -0.010 N HA C CA CB H RESID 3 (K): -14.336 0.672 ----- 4.633 -3.758 -0.970 RESID 4 (G): -1.945 ----- ----- 0.732 ----- 0.261 RESID 5 (T): 5.147 0.229 ----- -2.475 1.826 0.024 RESID 6 (V): 5.096 -0.706 ----- 4.043 -1.836 0.525 RESID 7 (K): -25.187 -0.046 ----- -0.020 0.661 0.515 RESID 8 (W): -5.389 -0.181 ----- -0.494 0.605 0.211 RESID 9 (F): -4.424 -0.908 ----- 2.349 1.020 0.547 RESID 10 (N): 1.546 0.340 ----- 0.183 0.768 0.159 RESID 11 (A): -0.603 0.135 ----- 0.133 -0.145 0.595 RESID 12 (E): -1.884 0.432 ----- -1.698 1.097 -0.435 RESID 13 (K): -1.315 -0.243 ----- 0.680 -0.171 -0.077 RESID 14 (G): -2.363 ----- ----- 1.469 ----- 0.043 RESID 15 (Y): -4.034 -0.032 ----- 0.615 2.247 -0.902 RESID 16 (G): -0.025 ----- ----- -0.513 ----- -0.434 RESID 17 (F): -2.221 -0.322 ----- 0.946 2.180 -0.480 RESID 18 (I): 0.176 -0.239 ----- -0.288 1.202 1.616 RESID 19 (Q): 4.302 -0.700 ----- 6.153 0.448 0.385 RESID 20 (Q): ----- -0.119 ----- ----- ----- ----- RESID 21 (E): 3.383 0.546 ----- -1.713 1.234 0.255 RESID 22 (E): -1.432 0.422 ----- -4.522 ----- -0.273 RESID 23 (G): 1.319 ----- ----- 0.974 ----- -0.418 RESID 24 (P): ----- -0.560 ----- -5.296 1.288 ----- RESID 25 (D): 0.532 -0.016 ----- 1.954 -0.299 -0.263 RESID 26 (V): 3.427 0.058 ----- 0.079 -1.198 1.553 RESID 27 (F): 3.465 -0.664 ----- 1.163 -0.181 0.179 RESID 28 (V): 0.965 -0.350 ----- -1.250 -1.473 -0.489 RESID 29 (H): 3.831 -0.551 ----- 0.513 -0.234 0.307 RESID 30 (F): 1.495 -0.611 ----- 0.197 -2.632 -0.791 RESID 31 (T): 3.195 -0.332 ----- -2.264 -6.433 -0.840 RESID 32 (A): 2.049 -0.314 ----- 1.212 0.469 0.170 RESID 33 (I): 0.139 0.019 ----- -0.720 -0.160 -0.064 RESID 34 (E): -1.077 -0.238 ----- -0.542 -0.903 0.727 RESID 35 (A): -5.924 0.047 ----- 2.418 -0.684 -0.662 RESID 36 (D): 0.367 -0.126 ----- 1.221 1.249 0.069 RESID 37 (G): 1.729 ----- ----- 0.226 ----- 0.786 RESID 38 (F): 3.645 -0.448 ----- 1.042 -0.791 0.266 RESID 40 (T): ----- -0.696 ----- -3.713 -6.364 -0.304 RESID 41 (L): -0.580 0.020 ----- -0.501 2.982 -1.580 RESID 42 (N): 0.530 0.100 ----- 0.164 2.656 -0.216 RESID 43 (E): -4.417 -0.372 ----- 0.130 -0.281 -0.299 RESID 44 (G): -1.712 ----- ----- 0.661 ----- 0.378 RESID 45 (E): -1.552 0.080 ----- 1.004 -0.947 -0.111 RESID 46 (H): 6.214 0.193 ----- 1.084 2.919 0.980 RESID 47 (V): 1.169 0.443 ----- -1.317 1.579 -0.409 RESID 48 (E): -9.535 -0.340 ----- 0.640 -6.462 0.551 RESID 49 (F): -0.352 0.050 ----- 0.076 -1.170 -0.220 RESID 50 (E): -13.557 0.502 ----- 5.950 0.813 0.483 RESID 51 (V): 0.676 -0.213 ----- -0.810 6.684 0.533 RESID 52 (E): -0.730 -0.263 ----- 1.181 -0.030 1.052 RESID 54 (G): ----- ----- ----- ----- ----- 0.793 RESID 55 (R): -2.081 -0.061 ----- 2.487 0.073 0.707 RESID 56 (G): 7.266 ----- ----- 0.721 ----- 0.222 RESID 57 (G): 15.074 ----- ----- -1.914 ----- 0.654 RESID 58 (K): -5.471 0.166 ----- -0.889 1.150 0.422 RESID 59 (G): 0.666 ----- ----- -0.562 ----- -0.436 RESID 60 (P): ----- -0.022 ----- 0.435 1.624 ----- RESID 61 (Q): 1.576 -0.104 ----- -2.596 -10.807 0.735 RESID 62 (A): -2.691 0.414 ----- -0.732 2.317 -0.054 RESID 63 (K): -10.673 0.616 ----- -5.189 ----- 1.238 RESID 64 (K): -0.927 -0.412 ----- -0.233 5.424 1.859 RESID 65 (V): -7.633 -0.027 ----- 3.025 -3.409 0.132 RESID 66 (R): -2.992 -0.093 ----- 5.770 -2.725 0.280 RESID 67 (R): -4.331 0.313 ----- 3.050 2.951 -0.010 DATA CS_STAT_INFO N RMS: 5.808 ppm Count: 59 Average Difference: 1.035 +/- 5.765 ppm DATA CS_STAT_INFO HA RMS: 0.516 ppm Count: 74 Average Difference: 0.003 +/- 0.520 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.288 ppm Count: 62 Average Difference: -0.303 +/- 2.286 ppm DATA CS_STAT_INFO CB RMS: 2.923 ppm Count: 51 Average Difference: 0.127 +/- 2.950 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 61 Average Difference: -0.157 +/- 0.642 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 122.146 0.967 RESID 2 (K): HA 4.581 4.581 4.695 -0.114 RESID 2 (K): CA 53.431 53.431 54.009 -0.578 RESID 2 (K): CB 33.967 33.967 36.924 -2.957 RESID 2 (K): H 8.631 8.631 8.331 0.300 RESID 3 (K): N 107.836 107.836 119.523 -11.687 RESID 3 (K): HA 5.439 5.439 4.574 0.865 RESID 3 (K): CA 59.908 59.908 55.328 4.580 RESID 3 (K): CB 31.588 31.588 34.369 -2.781 RESID 3 (K): H 7.628 7.628 8.343 -0.715 RESID 4 (G): N 108.617 108.617 110.925 -2.308 RESID 4 (G): CA 46.333 46.333 45.446 0.887 RESID 4 (G): H 8.906 8.906 8.694 0.212 RESID 5 (T): N 119.761 119.761 113.983 5.778 RESID 5 (T): HA 5.071 5.071 4.937 0.134 RESID 5 (T): CA 58.661 58.661 61.476 -2.815 RESID 5 (T): CB 71.890 71.890 70.188 1.702 RESID 5 (T): H 8.174 8.174 8.145 0.029 RESID 6 (V): N 126.750 126.750 121.260 5.490 RESID 6 (V): HA 3.528 3.528 4.320 -0.792 RESID 6 (V): CA 64.982 64.982 60.666 4.316 RESID 6 (V): CB 31.519 31.519 33.986 -2.467 RESID 6 (V): H 8.852 8.852 8.379 0.473 RESID 7 (K): N 105.153 105.153 129.948 -24.795 RESID 7 (K): HA 4.165 4.165 4.187 -0.022 RESID 7 (K): CA 58.873 58.873 59.059 -0.186 RESID 7 (K): CB 34.175 34.175 33.483 0.692 RESID 7 (K): H 9.168 9.168 8.355 0.813 RESID 8 (W): N 110.143 110.143 115.287 -5.144 RESID 8 (W): HA 4.581 4.581 4.813 -0.232 RESID 8 (W): CA 55.935 55.935 56.242 -0.307 RESID 8 (W): CB 30.650 30.650 29.968 0.682 RESID 8 (W): H 7.407 7.407 7.084 0.323 RESID 9 (F): N 120.125 120.125 124.407 -4.282 RESID 9 (F): HA 4.145 4.145 5.037 -0.892 RESID 9 (F): CA 59.379 59.379 57.256 2.123 RESID 9 (F): CB 42.214 42.214 41.737 0.477 RESID 9 (F): H 9.258 9.258 8.612 0.646 RESID 10 (N): N 127.516 127.516 124.962 2.554 RESID 10 (N): HA 4.942 4.942 4.616 0.326 RESID 10 (N): CA 51.906 51.906 51.764 0.142 RESID 10 (N): CB 39.100 39.100 39.637 -0.537 RESID 10 (N): H 8.230 8.230 7.866 0.364 RESID 11 (A): N 129.268 129.268 128.637 0.631 RESID 11 (A): HA 4.233 4.233 4.324 -0.091 RESID 11 (A): CA 54.086 54.086 53.532 0.554 RESID 11 (A): CB 18.747 18.747 19.095 -0.348 RESID 11 (A): H 9.091 9.091 8.665 0.426 RESID 12 (E): N 116.380 116.380 118.803 -2.423 RESID 12 (E): HA 4.476 4.476 4.000 0.476 RESID 12 (E): CA 56.706 56.706 58.810 -2.104 RESID 12 (E): CB 30.691 30.691 29.206 1.484 RESID 12 (E): H 7.987 7.987 8.078 -0.091 RESID 13 (K): N 114.392 114.392 115.622 -1.230 RESID 13 (K): HA 4.274 4.274 4.426 -0.152 RESID 13 (K): CA 56.386 56.386 56.215 0.171 RESID 13 (K): CB 34.559 34.559 34.087 0.472 RESID 13 (K): H 7.309 7.309 7.968 -0.659 RESID 14 (G): N 105.948 105.948 108.015 -2.067 RESID 14 (G): CA 46.658 46.658 45.078 1.579 RESID 14 (G): H 8.278 8.278 7.829 0.449 RESID 15 (Y): N 111.785 111.785 115.848 -4.063 RESID 15 (Y): HA 4.934 4.934 4.982 -0.048 RESID 15 (Y): CA 55.327 55.327 54.680 0.647 RESID 15 (Y): CB 42.372 42.372 40.108 2.264 RESID 15 (Y): H 6.569 6.569 7.546 -0.977 RESID 16 (G): N 105.418 105.418 105.439 -0.021 RESID 16 (G): CA 44.883 44.883 45.703 -0.820 RESID 16 (G): H 7.830 7.830 8.302 -0.472 RESID 17 (F): N 114.432 114.432 117.129 -2.697 RESID 17 (F): HA 5.035 5.035 5.540 -0.505 RESID 17 (F): CA 56.843 56.843 56.316 0.527 RESID 17 (F): CB 45.454 45.454 43.735 1.719 RESID 17 (F): H 7.454 7.454 8.224 -0.770 RESID 18 (I): N 121.518 121.518 120.811 0.707 RESID 18 (I): HA 4.129 4.129 4.323 -0.194 RESID 18 (I): CA 59.659 59.659 59.939 -0.280 RESID 18 (I): CB 42.158 42.158 41.136 1.022 RESID 18 (I): H 9.396 9.396 7.812 1.584 RESID 19 (Q): N 126.502 126.502 121.360 5.142 RESID 19 (Q): HA 4.167 4.167 4.857 -0.690 RESID 19 (Q): CA 59.693 59.693 54.328 5.365 RESID 19 (Q): CB 30.170 30.170 30.303 -0.133 RESID 19 (Q): H 9.361 9.361 8.892 0.469 RESID 20 (Q): HA 4.717 4.717 4.799 -0.082 RESID 21 (E): N 122.894 122.894 118.565 4.329 RESID 21 (E): HA 4.630 4.630 4.113 0.517 RESID 21 (E): CA 56.686 56.686 58.168 -1.482 RESID 21 (E): CB 30.680 30.680 29.557 1.123 RESID 21 (E): H 9.160 9.160 8.858 0.302 RESID 22 (E): N 117.061 117.061 118.950 -1.889 RESID 22 (E): HA 4.543 4.543 4.141 0.402 RESID 22 (E): CA 53.828 53.828 58.251 -4.423 RESID 22 (E): H 7.926 7.926 8.361 -0.435 RESID 23 (G): N 107.682 107.682 105.950 1.732 RESID 23 (G): CA 45.988 45.988 44.922 1.066 RESID 23 (G): H 7.729 7.729 8.077 -0.348 RESID 24 (P): HA 4.137 4.137 4.758 -0.621 RESID 24 (P): CA 57.122 57.122 62.356 -5.234 RESID 24 (P): CB 33.407 33.407 32.053 1.354 RESID 25 (D): N 118.596 118.596 118.647 -0.051 RESID 25 (D): HA 4.790 4.790 5.109 -0.319 RESID 25 (D): CA 55.450 55.450 53.677 1.773 RESID 25 (D): CB 41.367 41.367 41.950 -0.583 RESID 25 (D): H 8.072 8.072 8.426 -0.354 RESID 26 (V): N 120.823 120.823 117.061 3.762 RESID 26 (V): HA 4.301 4.301 4.185 0.116 RESID 26 (V): CA 60.962 60.962 60.657 0.305 RESID 26 (V): CB 34.708 34.708 34.926 -0.218 RESID 26 (V): H 9.284 9.284 8.032 1.252 RESID 27 (F): N 130.612 130.612 126.532 4.080 RESID 27 (F): HA 3.414 3.414 4.058 -0.644 RESID 27 (F): CA 58.799 58.799 57.175 1.624 RESID 27 (F): CB 40.113 40.113 39.757 0.356 RESID 27 (F): H 8.424 8.424 8.150 0.274 RESID 28 (V): N 124.051 124.051 123.476 0.575 RESID 28 (V): HA 4.363 4.363 4.640 -0.277 RESID 28 (V): CA 57.827 57.827 59.367 -1.540 RESID 28 (V): CB 34.377 34.377 35.599 -1.222 RESID 28 (V): H 7.451 7.451 8.038 -0.587 RESID 29 (H): N 127.054 127.054 123.032 4.022 RESID 29 (H): HA 4.588 4.588 4.991 -0.403 RESID 29 (H): CA 55.827 55.827 55.457 0.370 RESID 29 (H): CB 33.640 33.640 34.059 -0.419 RESID 29 (H): H 8.538 8.538 8.217 0.321 RESID 30 (F): N 122.786 122.786 121.541 1.245 RESID 30 (F): HA 3.918 3.918 4.425 -0.507 RESID 30 (F): CA 59.878 59.878 61.928 -2.050 RESID 30 (F): CB 36.370 36.370 39.701 -3.331 RESID 30 (F): H 8.075 8.075 9.038 -0.963 RESID 31 (T): N 116.432 116.432 111.609 4.823 RESID 31 (T): HA 3.654 3.654 4.299 -0.645 RESID 31 (T): CA 60.134 60.134 63.580 -3.446 RESID 31 (T): CB 62.685 62.685 68.582 -5.897 RESID 31 (T): H 6.996 6.996 8.574 -1.578 RESID 32 (A): N 124.577 124.577 122.611 1.966 RESID 32 (A): HA 4.393 4.393 4.740 -0.347 RESID 32 (A): CA 52.621 52.621 51.338 1.283 RESID 32 (A): CB 21.069 21.069 20.934 0.135 RESID 32 (A): H 7.955 7.955 8.040 -0.085 RESID 33 (I): N 121.037 121.037 120.122 0.915 RESID 33 (I): HA 3.885 3.885 3.985 -0.100 RESID 33 (I): CA 62.796 62.796 62.008 0.788 RESID 33 (I): CB 37.821 37.821 38.391 -0.570 RESID 33 (I): H 7.660 7.660 7.349 0.311 RESID 34 (E): N 127.241 127.241 128.382 -1.141 RESID 34 (E): HA 4.305 4.305 4.557 -0.252 RESID 34 (E): CA 54.822 54.822 55.356 -0.534 RESID 34 (E): CB 28.145 28.145 29.496 -1.351 RESID 34 (E): H 8.910 8.910 8.198 0.712 RESID 35 (A): N 120.119 120.119 125.491 -5.372 RESID 35 (A): HA 4.623 4.623 4.566 0.057 RESID 35 (A): CA 53.525 53.525 51.459 2.066 RESID 35 (A): CB 20.402 20.402 21.349 -0.947 RESID 35 (A): H 7.462 7.462 7.914 -0.452 RESID 36 (D): N 122.296 122.296 121.779 0.517 RESID 36 (D): HA 4.582 4.582 4.798 -0.216 RESID 36 (D): CA 54.932 54.932 53.648 1.284 RESID 36 (D): CB 41.105 41.105 40.588 0.517 RESID 36 (D): H 8.570 8.570 8.657 -0.087 RESID 37 (G): N 109.695 109.695 110.080 -0.385 RESID 37 (G): CA 44.566 44.566 44.457 0.109 RESID 37 (G): H 8.330 8.330 7.777 0.553 RESID 38 (F): N 123.422 123.422 124.550 -1.128 RESID 38 (F): HA 4.046 4.046 4.649 -0.603 RESID 38 (F): CA 59.880 59.880 57.644 2.236 RESID 38 (F): CB 38.434 38.434 38.600 -0.166 RESID 38 (F): H 8.351 8.351 8.254 0.097 RESID 40 (T): HA 3.777 3.777 4.166 -0.389 RESID 40 (T): CA 56.809 56.809 59.954 -3.145 RESID 40 (T): CB 64.518 64.518 70.178 -5.660 RESID 40 (T): H 7.802 7.802 7.714 0.088 RESID 41 (L): N 118.152 118.152 124.885 -6.733 RESID 41 (L): HA 4.431 4.431 4.427 0.004 RESID 41 (L): CA 52.594 52.594 52.713 -0.119 RESID 41 (L): CB 46.718 46.718 44.052 2.666 RESID 41 (L): H 5.742 5.742 7.133 -1.391 RESID 42 (N): N 118.219 118.219 117.920 0.299 RESID 42 (N): HA 4.944 4.944 4.918 0.026 RESID 42 (N): CA 52.316 52.316 52.089 0.227 RESID 42 (N): CB 43.392 43.392 40.886 2.506 RESID 42 (N): H 8.192 8.192 8.337 -0.145 RESID 43 (E): N 121.201 121.201 125.570 -4.369 RESID 43 (E): HA 3.557 3.557 3.881 -0.324 RESID 43 (E): CA 58.368 58.368 58.390 -0.022 RESID 43 (E): CB 29.362 29.362 29.784 -0.422 RESID 43 (E): H 8.686 8.686 8.986 -0.300 RESID 44 (G): N 114.085 114.085 115.495 -1.410 RESID 44 (G): CA 45.262 45.262 44.782 0.480 RESID 44 (G): H 9.050 9.050 8.741 0.309 RESID 45 (E): N 121.062 121.062 122.277 -1.215 RESID 45 (E): HA 4.169 4.169 4.180 -0.011 RESID 45 (E): CA 56.376 56.376 55.269 1.107 RESID 45 (E): CB 30.262 30.262 31.410 -1.148 RESID 45 (E): H 7.732 7.732 7.834 -0.102 RESID 46 (H): N 126.237 126.237 119.672 6.565 RESID 46 (H): HA 5.019 5.019 4.865 0.154 RESID 46 (H): CA 56.638 56.638 55.412 1.226 RESID 46 (H): CB 33.163 33.163 30.464 2.699 RESID 46 (H): H 8.779 8.779 8.006 0.773 RESID 47 (V): N 115.625 115.625 115.743 -0.118 RESID 47 (V): HA 5.353 5.353 4.805 0.548 RESID 47 (V): CA 58.866 58.866 60.460 -1.594 RESID 47 (V): CB 37.051 37.051 35.562 1.490 RESID 47 (V): H 8.542 8.542 9.057 -0.515 RESID 48 (E): N 114.841 114.841 124.312 -9.471 RESID 48 (E): HA 4.638 4.638 5.124 -0.486 RESID 48 (E): CA 55.993 55.993 55.235 0.758 RESID 48 (E): CB 26.162 26.162 32.516 -6.354 RESID 48 (E): H 9.064 9.064 8.559 0.505 RESID 49 (F): N 117.577 117.577 116.782 0.795 RESID 49 (F): HA 5.225 5.225 5.105 0.120 RESID 49 (F): CA 56.659 56.659 56.853 -0.194 RESID 49 (F): CB 40.430 40.430 41.837 -1.407 RESID 49 (F): H 8.625 8.625 8.822 -0.197 RESID 50 (E): N 110.691 110.691 124.754 -14.063 RESID 50 (E): HA 5.059 5.059 4.646 0.413 RESID 50 (E): CA 60.010 60.010 53.802 6.208 RESID 50 (E): CB 30.479 30.479 30.491 -0.011 RESID 50 (E): H 8.987 8.987 8.248 0.739 RESID 51 (V): N 121.237 121.237 121.476 -0.239 RESID 51 (V): HA 4.697 4.697 4.735 -0.038 RESID 51 (V): CA 61.447 61.447 62.784 -1.337 RESID 51 (V): CB 39.068 39.068 32.490 6.578 RESID 51 (V): H 8.666 8.666 8.304 0.362 RESID 52 (E): N 127.902 127.902 128.011 -0.109 RESID 52 (E): HA 4.678 4.678 4.821 -0.143 RESID 52 (E): CA 53.653 53.653 52.794 0.859 RESID 52 (E): CB 31.635 31.635 32.050 -0.415 RESID 52 (E): H 9.288 9.288 8.227 1.061 RESID 54 (G): H 9.310 9.310 8.493 0.817 RESID 55 (R): N 118.579 118.579 121.923 -3.344 RESID 55 (R): HA 4.518 4.518 4.556 -0.038 RESID 55 (R): CA 58.203 58.203 55.718 2.485 RESID 55 (R): CB 33.244 33.244 32.867 0.377 RESID 55 (R): H 8.808 8.808 7.961 0.847 RESID 56 (G): N 113.954 113.954 106.678 7.276 RESID 56 (G): CA 44.341 44.341 43.814 0.527 RESID 56 (G): H 7.784 7.784 7.610 0.174 RESID 57 (G): N 123.476 123.476 108.640 14.836 RESID 57 (G): CA 44.903 44.903 46.869 -1.966 RESID 57 (G): H 8.631 8.631 8.383 0.248 RESID 58 (K): N 114.286 114.286 119.732 -5.446 RESID 58 (K): HA 4.338 4.338 4.143 0.195 RESID 58 (K): CA 55.243 55.243 56.194 -0.951 RESID 58 (K): CB 32.503 32.503 31.708 0.795 RESID 58 (K): H 8.155 8.155 7.674 0.481 RESID 59 (G): N 107.822 107.822 107.152 0.670 RESID 59 (G): CA 44.348 44.348 44.943 -0.595 RESID 59 (G): H 7.284 7.284 7.724 -0.440 RESID 60 (P): HA 4.869 4.869 4.902 -0.033 RESID 60 (P): CA 63.185 63.185 62.738 0.447 RESID 60 (P): CB 32.891 32.891 31.206 1.685 RESID 61 (Q): N 125.734 125.734 124.383 1.351 RESID 61 (Q): HA 5.181 5.181 5.275 -0.094 RESID 61 (Q): CA 50.924 50.924 53.407 -2.483 RESID 61 (Q): CB 22.667 22.667 33.349 -10.682 RESID 61 (Q): H 8.814 8.814 8.064 0.750 RESID 62 (A): N 122.339 122.339 125.038 -2.699 RESID 62 (A): HA 5.051 5.051 4.540 0.511 RESID 62 (A): CA 51.065 51.065 51.635 -0.570 RESID 62 (A): CB 20.215 20.215 17.394 2.821 RESID 62 (A): H 8.976 8.976 8.967 0.009 RESID 63 (K): N 108.503 108.503 119.818 -11.315 RESID 63 (K): HA 4.616 4.616 3.986 0.630 RESID 63 (K): CA 53.434 53.434 58.856 -5.422 RESID 63 (K): H 9.213 9.213 7.891 1.322 RESID 64 (K): N 116.634 116.634 117.984 -1.350 RESID 64 (K): HA 4.132 4.132 4.491 -0.359 RESID 64 (K): CA 54.661 54.661 55.423 -0.763 RESID 64 (K): CB 38.255 38.255 33.147 5.109 RESID 64 (K): H 9.294 9.294 7.397 1.897 RESID 65 (V): N 118.143 118.143 125.380 -7.237 RESID 65 (V): HA 4.648 4.648 4.587 0.061 RESID 65 (V): CA 63.462 63.462 60.434 3.028 RESID 65 (V): CB 31.514 31.514 34.824 -3.310 RESID 65 (V): H 8.124 8.124 8.088 0.036 RESID 66 (R): N 120.977 120.977 124.255 -3.278 RESID 66 (R): HA 4.765 4.765 4.867 -0.102 RESID 66 (R): CA 59.673 59.673 53.690 5.983 RESID 66 (R): CB 31.738 31.738 34.683 -2.945 RESID 66 (R): H 9.062 9.062 8.714 0.348 RESID 67 (R): N 119.118 119.118 122.418 -3.300 RESID 67 (R): HA 4.627 4.627 4.355 0.272 RESID 67 (R): CA 59.469 59.469 56.118 3.351 RESID 67 (R): CB 33.863 33.863 30.789 3.074 RESID 67 (R): H 8.651 8.651 8.568 0.083 N HA C CA CB H RESID 3 (K): -11.687 0.865 ----- 4.580 -2.781 -0.715 RESID 4 (G): -2.308 ----- ----- 0.887 ----- 0.212 RESID 5 (T): 5.778 0.134 ----- -2.815 1.702 0.029 RESID 6 (V): 5.490 -0.792 ----- 4.316 -2.467 0.473 RESID 7 (K): -24.795 -0.022 ----- -0.186 0.692 0.813 RESID 8 (W): -5.144 -0.232 ----- -0.307 0.682 0.323 RESID 9 (F): -4.282 -0.892 ----- 2.123 0.477 0.646 RESID 10 (N): 2.554 0.326 ----- 0.142 -0.537 0.364 RESID 11 (A): 0.631 -0.091 ----- 0.554 -0.348 0.426 RESID 12 (E): -2.423 0.476 ----- -2.104 1.484 -0.091 RESID 13 (K): -1.230 -0.152 ----- 0.171 0.472 -0.659 RESID 14 (G): -2.067 ----- ----- 1.579 ----- 0.449 RESID 15 (Y): -4.063 -0.048 ----- 0.647 2.264 -0.977 RESID 16 (G): -0.021 ----- ----- -0.820 ----- -0.472 RESID 17 (F): -2.697 -0.505 ----- 0.527 1.719 -0.770 RESID 18 (I): 0.707 -0.194 ----- -0.280 1.022 1.584 RESID 19 (Q): 5.142 -0.690 ----- 5.365 -0.133 0.469 RESID 20 (Q): ----- -0.082 ----- ----- ----- ----- RESID 21 (E): 4.329 0.517 ----- -1.482 1.123 0.302 RESID 22 (E): -1.889 0.402 ----- -4.423 ----- -0.435 RESID 23 (G): 1.732 ----- ----- 1.066 ----- -0.348 RESID 24 (P): ----- -0.621 ----- -5.234 1.354 ----- RESID 25 (D): -0.051 -0.319 ----- 1.773 -0.583 -0.354 RESID 26 (V): 3.762 0.116 ----- 0.305 -0.218 1.252 RESID 27 (F): 4.080 -0.644 ----- 1.624 0.356 0.274 RESID 28 (V): 0.575 -0.277 ----- -1.540 -1.222 -0.587 RESID 29 (H): 4.022 -0.403 ----- 0.370 -0.419 0.321 RESID 30 (F): 1.245 -0.507 ----- -2.050 -3.331 -0.963 RESID 31 (T): 4.823 -0.645 ----- -3.446 -5.897 -1.578 RESID 32 (A): 1.966 -0.347 ----- 1.283 0.135 -0.085 RESID 33 (I): 0.915 -0.100 ----- 0.788 -0.570 0.311 RESID 34 (E): -1.141 -0.252 ----- -0.534 -1.351 0.712 RESID 35 (A): -5.372 0.057 ----- 2.066 -0.947 -0.452 RESID 36 (D): 0.517 -0.216 ----- 1.284 0.517 -0.087 RESID 37 (G): -0.385 ----- ----- 0.109 ----- 0.553 RESID 38 (F): -1.128 -0.603 ----- 2.236 -0.166 0.097 RESID 40 (T): ----- -0.389 ----- -3.145 -5.660 0.088 RESID 41 (L): -6.733 0.004 ----- -0.119 2.666 -1.391 RESID 42 (N): 0.299 0.026 ----- 0.227 2.506 -0.145 RESID 43 (E): -4.369 -0.324 ----- -0.022 -0.422 -0.300 RESID 44 (G): -1.410 ----- ----- 0.480 ----- 0.309 RESID 45 (E): -1.215 -0.011 ----- 1.107 -1.148 -0.102 RESID 46 (H): 6.565 0.154 ----- 1.226 2.699 0.773 RESID 47 (V): -0.118 0.548 ----- -1.594 1.490 -0.515 RESID 48 (E): -9.471 -0.486 ----- 0.758 -6.354 0.505 RESID 49 (F): 0.795 0.120 ----- -0.194 -1.407 -0.197 RESID 50 (E): -14.063 0.413 ----- 6.208 -0.011 0.739 RESID 51 (V): -0.239 -0.038 ----- -1.337 6.578 0.362 RESID 52 (E): -0.109 -0.143 ----- 0.859 -0.415 1.061 RESID 54 (G): ----- ----- ----- ----- ----- 0.817 RESID 55 (R): -3.344 -0.038 ----- 2.485 0.377 0.847 RESID 56 (G): 7.276 ----- ----- 0.527 ----- 0.174 RESID 57 (G): 14.836 ----- ----- -1.966 ----- 0.248 RESID 58 (K): -5.446 0.195 ----- -0.951 0.795 0.481 RESID 59 (G): 0.670 ----- ----- -0.595 ----- -0.440 RESID 60 (P): ----- -0.033 ----- 0.447 1.685 ----- RESID 61 (Q): 1.351 -0.094 ----- -2.483 -10.682 0.750 RESID 62 (A): -2.699 0.511 ----- -0.570 2.821 0.009 RESID 63 (K): -11.315 0.630 ----- -5.422 ----- 1.322 RESID 64 (K): -1.350 -0.359 ----- -0.763 5.109 1.897 RESID 65 (V): -7.237 0.061 ----- 3.028 -3.310 0.036 RESID 66 (R): -3.278 -0.102 ----- 5.983 -2.945 0.348 RESID 67 (R): -3.300 0.272 ----- 3.351 3.074 0.083 DATA CS_STAT_INFO N RMS: 5.816 ppm Count: 59 Average Difference: 1.108 +/- 5.759 ppm DATA CS_STAT_INFO HA RMS: 0.535 ppm Count: 74 Average Difference: 0.023 +/- 0.538 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.344 ppm Count: 62 Average Difference: -0.250 +/- 2.350 ppm DATA CS_STAT_INFO CB RMS: 2.857 ppm Count: 51 Average Difference: 0.245 +/- 2.874 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 61 Average Difference: -0.149 +/- 0.663 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 122.981 0.132 RESID 2 (K): HA 4.581 4.581 4.512 0.069 RESID 2 (K): CA 53.431 53.431 53.482 -0.051 RESID 2 (K): CB 33.967 33.967 34.881 -0.914 RESID 2 (K): H 8.631 8.631 8.393 0.238 RESID 3 (K): N 107.836 107.836 120.783 -12.947 RESID 3 (K): HA 5.439 5.439 4.868 0.571 RESID 3 (K): CA 59.908 59.908 55.373 4.535 RESID 3 (K): CB 31.588 31.588 35.604 -4.016 RESID 3 (K): H 7.628 7.628 8.596 -0.968 RESID 4 (G): N 108.617 108.617 111.184 -2.567 RESID 4 (G): CA 46.333 46.333 45.327 1.006 RESID 4 (G): H 8.906 8.906 8.699 0.207 RESID 5 (T): N 119.761 119.761 114.578 5.183 RESID 5 (T): HA 5.071 5.071 4.812 0.259 RESID 5 (T): CA 58.661 58.661 61.075 -2.414 RESID 5 (T): CB 71.890 71.890 70.042 1.848 RESID 5 (T): H 8.174 8.174 8.104 0.070 RESID 6 (V): N 126.750 126.750 121.717 5.033 RESID 6 (V): HA 3.528 3.528 4.176 -0.648 RESID 6 (V): CA 64.982 64.982 61.092 3.890 RESID 6 (V): CB 31.519 31.519 33.273 -1.754 RESID 6 (V): H 8.852 8.852 8.235 0.617 RESID 7 (K): N 105.153 105.153 130.627 -25.474 RESID 7 (K): HA 4.165 4.165 4.171 -0.006 RESID 7 (K): CA 58.873 58.873 58.944 -0.071 RESID 7 (K): CB 34.175 34.175 33.497 0.678 RESID 7 (K): H 9.168 9.168 8.611 0.557 RESID 8 (W): N 110.143 110.143 115.119 -4.976 RESID 8 (W): HA 4.581 4.581 4.794 -0.213 RESID 8 (W): CA 55.935 55.935 56.517 -0.583 RESID 8 (W): CB 30.650 30.650 29.935 0.715 RESID 8 (W): H 7.407 7.407 7.238 0.169 RESID 9 (F): N 120.125 120.125 124.282 -4.157 RESID 9 (F): HA 4.145 4.145 5.069 -0.924 RESID 9 (F): CA 59.379 59.379 56.161 3.218 RESID 9 (F): CB 42.214 42.214 40.610 1.604 RESID 9 (F): H 9.258 9.258 8.773 0.485 RESID 10 (N): N 127.516 127.516 126.784 0.732 RESID 10 (N): HA 4.942 4.942 4.699 0.243 RESID 10 (N): CA 51.906 51.906 52.733 -0.827 RESID 10 (N): CB 39.100 39.100 38.669 0.431 RESID 10 (N): H 8.230 8.230 8.642 -0.412 RESID 11 (A): N 129.268 129.268 128.112 1.156 RESID 11 (A): HA 4.233 4.233 4.009 0.224 RESID 11 (A): CA 54.086 54.086 54.306 -0.220 RESID 11 (A): CB 18.747 18.747 18.951 -0.204 RESID 11 (A): H 9.091 9.091 7.717 1.374 RESID 12 (E): N 116.380 116.380 117.185 -0.805 RESID 12 (E): HA 4.476 4.476 4.052 0.424 RESID 12 (E): CA 56.706 56.706 58.873 -2.167 RESID 12 (E): CB 30.691 30.691 29.302 1.389 RESID 12 (E): H 7.987 7.987 8.350 -0.363 RESID 13 (K): N 114.392 114.392 115.784 -1.392 RESID 13 (K): HA 4.274 4.274 4.215 0.059 RESID 13 (K): CA 56.386 56.386 55.752 0.634 RESID 13 (K): CB 34.559 34.559 33.681 0.878 RESID 13 (K): H 7.309 7.309 7.329 -0.020 RESID 14 (G): N 105.948 105.948 107.604 -1.656 RESID 14 (G): CA 46.658 46.658 45.038 1.620 RESID 14 (G): H 8.278 8.278 8.120 0.158 RESID 15 (Y): N 111.785 111.785 119.034 -7.249 RESID 15 (Y): HA 4.934 4.934 5.620 -0.686 RESID 15 (Y): CA 55.327 55.327 54.615 0.712 RESID 15 (Y): CB 42.372 42.372 41.278 1.094 RESID 15 (Y): H 6.569 6.569 7.692 -1.123 RESID 16 (G): N 105.418 105.418 105.754 -0.336 RESID 16 (G): CA 44.883 44.883 45.599 -0.716 RESID 16 (G): H 7.830 7.830 8.520 -0.690 RESID 17 (F): N 114.432 114.432 117.649 -3.217 RESID 17 (F): HA 5.035 5.035 5.384 -0.349 RESID 17 (F): CA 56.843 56.843 56.274 0.569 RESID 17 (F): CB 45.454 45.454 42.898 2.557 RESID 17 (F): H 7.454 7.454 8.191 -0.737 RESID 18 (I): N 121.518 121.518 122.463 -0.945 RESID 18 (I): HA 4.129 4.129 4.295 -0.166 RESID 18 (I): CA 59.659 59.659 60.012 -0.353 RESID 18 (I): CB 42.158 42.158 40.611 1.546 RESID 18 (I): H 9.396 9.396 7.762 1.634 RESID 19 (Q): N 126.502 126.502 121.608 4.894 RESID 19 (Q): HA 4.167 4.167 4.773 -0.606 RESID 19 (Q): CA 59.693 59.693 53.558 6.135 RESID 19 (Q): CB 30.170 30.170 30.383 -0.213 RESID 19 (Q): H 9.361 9.361 8.831 0.530 RESID 20 (Q): HA 4.717 4.717 4.710 0.007 RESID 21 (E): N 122.894 122.894 119.299 3.595 RESID 21 (E): HA 4.630 4.630 4.073 0.557 RESID 21 (E): CA 56.686 56.686 58.663 -1.977 RESID 21 (E): CB 30.680 30.680 29.368 1.312 RESID 21 (E): H 9.160 9.160 8.964 0.196 RESID 22 (E): N 117.061 117.061 120.427 -3.366 RESID 22 (E): HA 4.543 4.543 4.098 0.445 RESID 22 (E): CA 53.828 53.828 58.230 -4.402 RESID 22 (E): H 7.926 7.926 8.318 -0.392 RESID 23 (G): N 107.682 107.682 106.228 1.454 RESID 23 (G): CA 45.988 45.988 45.035 0.953 RESID 23 (G): H 7.729 7.729 8.233 -0.504 RESID 24 (P): HA 4.137 4.137 4.702 -0.565 RESID 24 (P): CA 57.122 57.122 62.451 -5.329 RESID 24 (P): CB 33.407 33.407 32.139 1.268 RESID 25 (D): N 118.596 118.596 117.504 1.092 RESID 25 (D): HA 4.790 4.790 5.041 -0.251 RESID 25 (D): CA 55.450 55.450 53.375 2.075 RESID 25 (D): CB 41.367 41.367 41.722 -0.355 RESID 25 (D): H 8.072 8.072 8.424 -0.352 RESID 26 (V): N 120.823 120.823 115.954 4.869 RESID 26 (V): HA 4.301 4.301 4.130 0.171 RESID 26 (V): CA 60.962 60.962 61.347 -0.385 RESID 26 (V): CB 34.708 34.708 35.828 -1.119 RESID 26 (V): H 9.284 9.284 7.875 1.409 RESID 27 (F): N 130.612 130.612 126.790 3.822 RESID 27 (F): HA 3.414 3.414 4.122 -0.708 RESID 27 (F): CA 58.799 58.799 55.666 3.134 RESID 27 (F): CB 40.113 40.113 39.915 0.198 RESID 27 (F): H 8.424 8.424 8.167 0.257 RESID 28 (V): N 124.051 124.051 122.500 1.551 RESID 28 (V): HA 4.363 4.363 4.359 0.004 RESID 28 (V): CA 57.827 57.827 58.343 -0.516 RESID 28 (V): CB 34.377 34.377 35.280 -0.903 RESID 28 (V): H 7.451 7.451 7.877 -0.426 RESID 29 (H): N 127.054 127.054 121.531 5.523 RESID 29 (H): HA 4.588 4.588 5.201 -0.613 RESID 29 (H): CA 55.827 55.827 54.267 1.560 RESID 29 (H): CB 33.640 33.640 33.459 0.181 RESID 29 (H): H 8.538 8.538 7.788 0.750 RESID 30 (F): N 122.786 122.786 121.108 1.678 RESID 30 (F): HA 3.918 3.918 4.346 -0.428 RESID 30 (F): CA 59.878 59.878 61.783 -1.905 RESID 30 (F): CB 36.370 36.370 39.660 -3.290 RESID 30 (F): H 8.075 8.075 9.301 -1.226 RESID 31 (T): N 116.432 116.432 108.324 8.108 RESID 31 (T): HA 3.654 3.654 4.294 -0.640 RESID 31 (T): CA 60.134 60.134 63.001 -2.867 RESID 31 (T): CB 62.685 62.685 69.263 -6.578 RESID 31 (T): H 6.996 6.996 8.361 -1.365 RESID 32 (A): N 124.577 124.577 122.920 1.657 RESID 32 (A): HA 4.393 4.393 4.470 -0.077 RESID 32 (A): CA 52.621 52.621 52.147 0.474 RESID 32 (A): CB 21.069 21.069 20.108 0.961 RESID 32 (A): H 7.955 7.955 7.588 0.367 RESID 33 (I): N 121.037 121.037 119.602 1.435 RESID 33 (I): HA 3.885 3.885 3.847 0.038 RESID 33 (I): CA 62.796 62.796 62.788 0.008 RESID 33 (I): CB 37.821 37.821 38.073 -0.252 RESID 33 (I): H 7.660 7.660 7.502 0.158 RESID 34 (E): N 127.241 127.241 128.843 -1.602 RESID 34 (E): HA 4.305 4.305 4.481 -0.176 RESID 34 (E): CA 54.822 54.822 55.642 -0.821 RESID 34 (E): CB 28.145 28.145 29.224 -1.079 RESID 34 (E): H 8.910 8.910 8.175 0.735 RESID 35 (A): N 120.119 120.119 126.548 -6.429 RESID 35 (A): HA 4.623 4.623 4.594 0.029 RESID 35 (A): CA 53.525 53.525 51.199 2.326 RESID 35 (A): CB 20.402 20.402 21.016 -0.614 RESID 35 (A): H 7.462 7.462 7.991 -0.529 RESID 36 (D): N 122.296 122.296 120.920 1.376 RESID 36 (D): HA 4.582 4.582 4.718 -0.136 RESID 36 (D): CA 54.932 54.932 53.503 1.429 RESID 36 (D): CB 41.105 41.105 40.259 0.846 RESID 36 (D): H 8.570 8.570 8.539 0.031 RESID 37 (G): N 109.695 109.695 109.225 0.470 RESID 37 (G): CA 44.566 44.566 44.203 0.363 RESID 37 (G): H 8.330 8.330 7.736 0.594 RESID 38 (F): N 123.422 123.422 120.531 2.891 RESID 38 (F): HA 4.046 4.046 4.580 -0.534 RESID 38 (F): CA 59.880 59.880 59.261 0.619 RESID 38 (F): CB 38.434 38.434 39.194 -0.760 RESID 38 (F): H 8.351 8.351 8.194 0.157 RESID 40 (T): HA 3.777 3.777 4.419 -0.642 RESID 40 (T): CA 56.809 56.809 61.179 -4.370 RESID 40 (T): CB 64.518 64.518 70.463 -5.945 RESID 40 (T): H 7.802 7.802 8.139 -0.337 RESID 41 (L): N 118.152 118.152 120.291 -2.139 RESID 41 (L): HA 4.431 4.431 4.378 0.053 RESID 41 (L): CA 52.594 52.594 53.514 -0.920 RESID 41 (L): CB 46.718 46.718 43.079 3.639 RESID 41 (L): H 5.742 5.742 7.676 -1.934 RESID 42 (N): N 118.219 118.219 118.475 -0.256 RESID 42 (N): HA 4.944 4.944 4.916 0.028 RESID 42 (N): CA 52.316 52.316 52.139 0.177 RESID 42 (N): CB 43.392 43.392 41.279 2.113 RESID 42 (N): H 8.192 8.192 8.341 -0.149 RESID 43 (E): N 121.201 121.201 125.813 -4.612 RESID 43 (E): HA 3.557 3.557 3.929 -0.372 RESID 43 (E): CA 58.368 58.368 58.316 0.052 RESID 43 (E): CB 29.362 29.362 29.536 -0.174 RESID 43 (E): H 8.686 8.686 9.029 -0.343 RESID 44 (G): N 114.085 114.085 115.776 -1.691 RESID 44 (G): CA 45.262 45.262 44.532 0.730 RESID 44 (G): H 9.050 9.050 8.584 0.466 RESID 45 (E): N 121.062 121.062 122.598 -1.536 RESID 45 (E): HA 4.169 4.169 4.203 -0.034 RESID 45 (E): CA 56.376 56.376 55.443 0.933 RESID 45 (E): CB 30.262 30.262 31.306 -1.044 RESID 45 (E): H 7.732 7.732 7.944 -0.212 RESID 46 (H): N 126.237 126.237 120.013 6.224 RESID 46 (H): HA 5.019 5.019 4.808 0.211 RESID 46 (H): CA 56.638 56.638 55.587 1.050 RESID 46 (H): CB 33.163 33.163 30.444 2.720 RESID 46 (H): H 8.779 8.779 8.033 0.746 RESID 47 (V): N 115.625 115.625 115.578 0.047 RESID 47 (V): HA 5.353 5.353 4.768 0.585 RESID 47 (V): CA 58.866 58.866 60.510 -1.644 RESID 47 (V): CB 37.051 37.051 35.508 1.543 RESID 47 (V): H 8.542 8.542 8.997 -0.455 RESID 48 (E): N 114.841 114.841 124.351 -9.510 RESID 48 (E): HA 4.638 4.638 5.264 -0.626 RESID 48 (E): CA 55.993 55.993 55.248 0.745 RESID 48 (E): CB 26.162 26.162 32.502 -6.340 RESID 48 (E): H 9.064 9.064 8.469 0.595 RESID 49 (F): N 117.577 117.577 117.743 -0.166 RESID 49 (F): HA 5.225 5.225 5.102 0.123 RESID 49 (F): CA 56.659 56.659 56.493 0.166 RESID 49 (F): CB 40.430 40.430 41.810 -1.380 RESID 49 (F): H 8.625 8.625 9.062 -0.437 RESID 50 (E): N 110.691 110.691 124.158 -13.467 RESID 50 (E): HA 5.059 5.059 4.565 0.494 RESID 50 (E): CA 60.010 60.010 54.696 5.314 RESID 50 (E): CB 30.479 30.479 30.762 -0.283 RESID 50 (E): H 8.987 8.987 8.499 0.488 RESID 51 (V): N 121.237 121.237 120.785 0.452 RESID 51 (V): HA 4.697 4.697 4.716 -0.019 RESID 51 (V): CA 61.447 61.447 62.475 -1.028 RESID 51 (V): CB 39.068 39.068 32.139 6.929 RESID 51 (V): H 8.666 8.666 8.116 0.550 RESID 52 (E): N 127.902 127.902 128.825 -0.923 RESID 52 (E): HA 4.678 4.678 4.943 -0.265 RESID 52 (E): CA 53.653 53.653 52.773 0.881 RESID 52 (E): CB 31.635 31.635 32.026 -0.391 RESID 52 (E): H 9.288 9.288 8.196 1.092 RESID 54 (G): H 9.310 9.310 8.672 0.638 RESID 55 (R): N 118.579 118.579 122.227 -3.648 RESID 55 (R): HA 4.518 4.518 4.584 -0.066 RESID 55 (R): CA 58.203 58.203 56.109 2.094 RESID 55 (R): CB 33.244 33.244 33.164 0.080 RESID 55 (R): H 8.808 8.808 7.875 0.933 RESID 56 (G): N 113.954 113.954 106.794 7.160 RESID 56 (G): CA 44.341 44.341 44.017 0.324 RESID 56 (G): H 7.784 7.784 7.527 0.257 RESID 57 (G): N 123.476 123.476 109.986 13.490 RESID 57 (G): CA 44.903 44.903 47.040 -2.137 RESID 57 (G): H 8.631 8.631 8.918 -0.287 RESID 58 (K): N 114.286 114.286 118.766 -4.480 RESID 58 (K): HA 4.338 4.338 4.186 0.152 RESID 58 (K): CA 55.243 55.243 55.957 -0.714 RESID 58 (K): CB 32.503 32.503 31.407 1.096 RESID 58 (K): H 8.155 8.155 7.683 0.472 RESID 59 (G): N 107.822 107.822 107.282 0.540 RESID 59 (G): CA 44.348 44.348 44.973 -0.625 RESID 59 (G): H 7.284 7.284 7.776 -0.492 RESID 60 (P): HA 4.869 4.869 4.932 -0.063 RESID 60 (P): CA 63.185 63.185 62.385 0.800 RESID 60 (P): CB 32.891 32.891 31.246 1.645 RESID 61 (Q): N 125.734 125.734 125.538 0.196 RESID 61 (Q): HA 5.181 5.181 5.138 0.043 RESID 61 (Q): CA 50.924 50.924 53.260 -2.336 RESID 61 (Q): CB 22.667 22.667 32.459 -9.792 RESID 61 (Q): H 8.814 8.814 8.001 0.813 RESID 62 (A): N 122.339 122.339 128.550 -6.211 RESID 62 (A): HA 5.051 5.051 4.458 0.593 RESID 62 (A): CA 51.065 51.065 51.592 -0.527 RESID 62 (A): CB 20.215 20.215 17.370 2.845 RESID 62 (A): H 8.976 8.976 8.783 0.193 RESID 63 (K): N 108.503 108.503 119.820 -11.317 RESID 63 (K): HA 4.616 4.616 3.968 0.648 RESID 63 (K): CA 53.434 53.434 58.649 -5.215 RESID 63 (K): H 9.213 9.213 7.977 1.236 RESID 64 (K): N 116.634 116.634 118.085 -1.451 RESID 64 (K): HA 4.132 4.132 4.539 -0.407 RESID 64 (K): CA 54.661 54.661 55.113 -0.452 RESID 64 (K): CB 38.255 38.255 32.961 5.294 RESID 64 (K): H 9.294 9.294 7.402 1.892 RESID 65 (V): N 118.143 118.143 125.521 -7.378 RESID 65 (V): HA 4.648 4.648 4.573 0.075 RESID 65 (V): CA 63.462 63.462 60.408 3.054 RESID 65 (V): CB 31.514 31.514 35.406 -3.892 RESID 65 (V): H 8.124 8.124 8.048 0.076 RESID 66 (R): N 120.977 120.977 124.176 -3.199 RESID 66 (R): HA 4.765 4.765 4.810 -0.045 RESID 66 (R): CA 59.673 59.673 53.379 6.294 RESID 66 (R): CB 31.738 31.738 34.446 -2.708 RESID 66 (R): H 9.062 9.062 8.762 0.300 RESID 67 (R): N 119.118 119.118 121.521 -2.403 RESID 67 (R): HA 4.627 4.627 4.312 0.315 RESID 67 (R): CA 59.469 59.469 56.151 3.318 RESID 67 (R): CB 33.863 33.863 30.849 3.014 RESID 67 (R): H 8.651 8.651 8.569 0.082 N HA C CA CB H RESID 3 (K): -12.947 0.571 ----- 4.535 -4.016 -0.968 RESID 4 (G): -2.567 ----- ----- 1.006 ----- 0.207 RESID 5 (T): 5.183 0.259 ----- -2.414 1.848 0.070 RESID 6 (V): 5.033 -0.648 ----- 3.890 -1.754 0.617 RESID 7 (K): -25.474 -0.006 ----- -0.071 0.678 0.557 RESID 8 (W): -4.976 -0.213 ----- -0.583 0.715 0.169 RESID 9 (F): -4.157 -0.924 ----- 3.218 1.604 0.485 RESID 10 (N): 0.732 0.243 ----- -0.827 0.431 -0.412 RESID 11 (A): 1.156 0.224 ----- -0.220 -0.204 1.374 RESID 12 (E): -0.805 0.424 ----- -2.167 1.389 -0.363 RESID 13 (K): -1.392 0.059 ----- 0.634 0.878 -0.020 RESID 14 (G): -1.656 ----- ----- 1.620 ----- 0.158 RESID 15 (Y): -7.249 -0.686 ----- 0.712 1.094 -1.123 RESID 16 (G): -0.336 ----- ----- -0.716 ----- -0.690 RESID 17 (F): -3.217 -0.349 ----- 0.569 2.557 -0.737 RESID 18 (I): -0.945 -0.166 ----- -0.353 1.546 1.634 RESID 19 (Q): 4.894 -0.606 ----- 6.135 -0.213 0.530 RESID 20 (Q): ----- 0.007 ----- ----- ----- ----- RESID 21 (E): 3.595 0.557 ----- -1.977 1.312 0.196 RESID 22 (E): -3.366 0.445 ----- -4.402 ----- -0.392 RESID 23 (G): 1.454 ----- ----- 0.953 ----- -0.504 RESID 24 (P): ----- -0.565 ----- -5.329 1.268 ----- RESID 25 (D): 1.092 -0.251 ----- 2.075 -0.355 -0.352 RESID 26 (V): 4.869 0.171 ----- -0.385 -1.119 1.409 RESID 27 (F): 3.822 -0.708 ----- 3.134 0.198 0.257 RESID 28 (V): 1.551 0.004 ----- -0.516 -0.903 -0.426 RESID 29 (H): 5.523 -0.613 ----- 1.560 0.181 0.750 RESID 30 (F): 1.678 -0.428 ----- -1.905 -3.290 -1.226 RESID 31 (T): 8.108 -0.640 ----- -2.867 -6.578 -1.365 RESID 32 (A): 1.657 -0.077 ----- 0.474 0.961 0.367 RESID 33 (I): 1.435 0.038 ----- 0.008 -0.252 0.158 RESID 34 (E): -1.602 -0.176 ----- -0.821 -1.079 0.735 RESID 35 (A): -6.429 0.029 ----- 2.326 -0.614 -0.529 RESID 36 (D): 1.376 -0.136 ----- 1.429 0.846 0.031 RESID 37 (G): 0.470 ----- ----- 0.363 ----- 0.594 RESID 38 (F): 2.891 -0.534 ----- 0.619 -0.760 0.157 RESID 40 (T): ----- -0.642 ----- -4.370 -5.945 -0.337 RESID 41 (L): -2.139 0.053 ----- -0.920 3.639 -1.934 RESID 42 (N): -0.256 0.028 ----- 0.177 2.113 -0.149 RESID 43 (E): -4.612 -0.372 ----- 0.052 -0.174 -0.343 RESID 44 (G): -1.691 ----- ----- 0.730 ----- 0.466 RESID 45 (E): -1.536 -0.034 ----- 0.933 -1.044 -0.212 RESID 46 (H): 6.224 0.211 ----- 1.050 2.720 0.746 RESID 47 (V): 0.047 0.585 ----- -1.644 1.543 -0.455 RESID 48 (E): -9.510 -0.626 ----- 0.745 -6.340 0.595 RESID 49 (F): -0.166 0.123 ----- 0.166 -1.380 -0.437 RESID 50 (E): -13.467 0.494 ----- 5.314 -0.283 0.488 RESID 51 (V): 0.452 -0.019 ----- -1.028 6.929 0.550 RESID 52 (E): -0.923 -0.265 ----- 0.881 -0.391 1.092 RESID 54 (G): ----- ----- ----- ----- ----- 0.638 RESID 55 (R): -3.648 -0.066 ----- 2.094 0.080 0.933 RESID 56 (G): 7.160 ----- ----- 0.324 ----- 0.257 RESID 57 (G): 13.490 ----- ----- -2.137 ----- -0.287 RESID 58 (K): -4.480 0.152 ----- -0.714 1.096 0.472 RESID 59 (G): 0.540 ----- ----- -0.625 ----- -0.492 RESID 60 (P): ----- -0.063 ----- 0.800 1.645 ----- RESID 61 (Q): 0.196 0.043 ----- -2.336 -9.792 0.813 RESID 62 (A): -6.211 0.593 ----- -0.527 2.845 0.193 RESID 63 (K): -11.317 0.648 ----- -5.215 ----- 1.236 RESID 64 (K): -1.451 -0.407 ----- -0.452 5.294 1.892 RESID 65 (V): -7.378 0.075 ----- 3.054 -3.892 0.076 RESID 66 (R): -3.199 -0.045 ----- 6.294 -2.708 0.300 RESID 67 (R): -2.403 0.315 ----- 3.318 3.014 0.082 DATA CS_STAT_INFO N RMS: 5.949 ppm Count: 59 Average Difference: 1.131 +/- 5.890 ppm DATA CS_STAT_INFO HA RMS: 0.550 ppm Count: 74 Average Difference: 0.021 +/- 0.553 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.378 ppm Count: 62 Average Difference: -0.252 +/- 2.384 ppm DATA CS_STAT_INFO CB RMS: 2.888 ppm Count: 51 Average Difference: 0.109 +/- 2.915 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 61 Average Difference: -0.127 +/- 0.726 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 123.177 -0.064 RESID 2 (K): HA 4.581 4.581 4.522 0.059 RESID 2 (K): CA 53.431 53.431 53.641 -0.210 RESID 2 (K): CB 33.967 33.967 34.428 -0.461 RESID 2 (K): H 8.631 8.631 7.954 0.677 RESID 3 (K): N 107.836 107.836 122.698 -14.862 RESID 3 (K): HA 5.439 5.439 4.686 0.753 RESID 3 (K): CA 59.908 59.908 55.464 4.444 RESID 3 (K): CB 31.588 31.588 34.490 -2.902 RESID 3 (K): H 7.628 7.628 8.627 -0.999 RESID 4 (G): N 108.617 108.617 110.796 -2.179 RESID 4 (G): CA 46.333 46.333 45.439 0.894 RESID 4 (G): H 8.906 8.906 8.594 0.312 RESID 5 (T): N 119.761 119.761 114.286 5.475 RESID 5 (T): HA 5.071 5.071 4.954 0.117 RESID 5 (T): CA 58.661 58.661 61.402 -2.741 RESID 5 (T): CB 71.890 71.890 70.221 1.669 RESID 5 (T): H 8.174 8.174 8.157 0.017 RESID 6 (V): N 126.750 126.750 121.189 5.561 RESID 6 (V): HA 3.528 3.528 4.330 -0.802 RESID 6 (V): CA 64.982 64.982 60.871 4.111 RESID 6 (V): CB 31.519 31.519 33.906 -2.387 RESID 6 (V): H 8.852 8.852 8.445 0.407 RESID 7 (K): N 105.153 105.153 129.958 -24.805 RESID 7 (K): HA 4.165 4.165 4.288 -0.123 RESID 7 (K): CA 58.873 58.873 59.184 -0.311 RESID 7 (K): CB 34.175 34.175 33.987 0.188 RESID 7 (K): H 9.168 9.168 8.449 0.719 RESID 8 (W): N 110.143 110.143 115.852 -5.709 RESID 8 (W): HA 4.581 4.581 4.795 -0.214 RESID 8 (W): CA 55.935 55.935 56.442 -0.507 RESID 8 (W): CB 30.650 30.650 30.208 0.442 RESID 8 (W): H 7.407 7.407 7.148 0.259 RESID 9 (F): N 120.125 120.125 125.056 -4.931 RESID 9 (F): HA 4.145 4.145 5.000 -0.855 RESID 9 (F): CA 59.379 59.379 57.199 2.180 RESID 9 (F): CB 42.214 42.214 41.301 0.913 RESID 9 (F): H 9.258 9.258 8.665 0.593 RESID 10 (N): N 127.516 127.516 125.469 2.047 RESID 10 (N): HA 4.942 4.942 4.661 0.281 RESID 10 (N): CA 51.906 51.906 51.703 0.203 RESID 10 (N): CB 39.100 39.100 39.099 0.001 RESID 10 (N): H 8.230 8.230 7.831 0.399 RESID 11 (A): N 129.268 129.268 128.776 0.492 RESID 11 (A): HA 4.233 4.233 4.424 -0.191 RESID 11 (A): CA 54.086 54.086 53.927 0.159 RESID 11 (A): CB 18.747 18.747 19.035 -0.288 RESID 11 (A): H 9.091 9.091 8.616 0.475 RESID 12 (E): N 116.380 116.380 118.479 -2.099 RESID 12 (E): HA 4.476 4.476 3.986 0.490 RESID 12 (E): CA 56.706 56.706 58.749 -2.043 RESID 12 (E): CB 30.691 30.691 29.463 1.228 RESID 12 (E): H 7.987 7.987 8.268 -0.281 RESID 13 (K): N 114.392 114.392 115.246 -0.854 RESID 13 (K): HA 4.274 4.274 4.420 -0.146 RESID 13 (K): CA 56.386 56.386 56.111 0.275 RESID 13 (K): CB 34.559 34.559 34.103 0.456 RESID 13 (K): H 7.309 7.309 7.881 -0.572 RESID 14 (G): N 105.948 105.948 108.028 -2.080 RESID 14 (G): CA 46.658 46.658 45.084 1.573 RESID 14 (G): H 8.278 8.278 7.884 0.394 RESID 15 (Y): N 111.785 111.785 115.910 -4.125 RESID 15 (Y): HA 4.934 4.934 5.005 -0.071 RESID 15 (Y): CA 55.327 55.327 54.703 0.624 RESID 15 (Y): CB 42.372 42.372 40.172 2.200 RESID 15 (Y): H 6.569 6.569 7.651 -1.082 RESID 16 (G): N 105.418 105.418 105.454 -0.036 RESID 16 (G): CA 44.883 44.883 45.431 -0.548 RESID 16 (G): H 7.830 7.830 8.265 -0.435 RESID 17 (F): N 114.432 114.432 116.877 -2.445 RESID 17 (F): HA 5.035 5.035 5.353 -0.318 RESID 17 (F): CA 56.843 56.843 56.097 0.746 RESID 17 (F): CB 45.454 45.454 43.233 2.221 RESID 17 (F): H 7.454 7.454 7.927 -0.473 RESID 18 (I): N 121.518 121.518 120.961 0.557 RESID 18 (I): HA 4.129 4.129 4.319 -0.190 RESID 18 (I): CA 59.659 59.659 59.923 -0.264 RESID 18 (I): CB 42.158 42.158 40.980 1.178 RESID 18 (I): H 9.396 9.396 7.742 1.654 RESID 19 (Q): N 126.502 126.502 121.375 5.127 RESID 19 (Q): HA 4.167 4.167 4.882 -0.715 RESID 19 (Q): CA 59.693 59.693 54.383 5.311 RESID 19 (Q): CB 30.170 30.170 30.337 -0.167 RESID 19 (Q): H 9.361 9.361 8.919 0.442 RESID 20 (Q): HA 4.717 4.717 4.803 -0.086 RESID 21 (E): N 122.894 122.894 118.845 4.049 RESID 21 (E): HA 4.630 4.630 4.064 0.567 RESID 21 (E): CA 56.686 56.686 58.310 -1.624 RESID 21 (E): CB 30.680 30.680 29.671 1.009 RESID 21 (E): H 9.160 9.160 8.905 0.255 RESID 22 (E): N 117.061 117.061 118.195 -1.134 RESID 22 (E): HA 4.543 4.543 4.157 0.386 RESID 22 (E): CA 53.828 53.828 58.423 -4.595 RESID 22 (E): H 7.926 7.926 8.409 -0.483 RESID 23 (G): N 107.682 107.682 106.287 1.395 RESID 23 (G): CA 45.988 45.988 45.027 0.961 RESID 23 (G): H 7.729 7.729 8.145 -0.416 RESID 24 (P): HA 4.137 4.137 4.754 -0.617 RESID 24 (P): CA 57.122 57.122 62.362 -5.240 RESID 24 (P): CB 33.407 33.407 32.044 1.363 RESID 25 (D): N 118.596 118.596 118.646 -0.050 RESID 25 (D): HA 4.790 4.790 5.132 -0.342 RESID 25 (D): CA 55.450 55.450 53.785 1.665 RESID 25 (D): CB 41.367 41.367 42.119 -0.752 RESID 25 (D): H 8.072 8.072 8.374 -0.302 RESID 26 (V): N 120.823 120.823 117.926 2.897 RESID 26 (V): HA 4.301 4.301 4.222 0.079 RESID 26 (V): CA 60.962 60.962 60.227 0.735 RESID 26 (V): CB 34.708 34.708 35.156 -0.448 RESID 26 (V): H 9.284 9.284 7.842 1.442 RESID 27 (F): N 130.612 130.612 126.685 3.927 RESID 27 (F): HA 3.414 3.414 4.038 -0.624 RESID 27 (F): CA 58.799 58.799 57.968 0.831 RESID 27 (F): CB 40.113 40.113 40.125 -0.012 RESID 27 (F): H 8.424 8.424 8.229 0.195 RESID 28 (V): N 124.051 124.051 123.215 0.836 RESID 28 (V): HA 4.363 4.363 4.691 -0.328 RESID 28 (V): CA 57.827 57.827 59.423 -1.597 RESID 28 (V): CB 34.377 34.377 35.635 -1.258 RESID 28 (V): H 7.451 7.451 7.939 -0.488 RESID 29 (H): N 127.054 127.054 123.111 3.943 RESID 29 (H): HA 4.588 4.588 5.035 -0.447 RESID 29 (H): CA 55.827 55.827 55.513 0.314 RESID 29 (H): CB 33.640 33.640 34.166 -0.526 RESID 29 (H): H 8.538 8.538 8.279 0.259 RESID 30 (F): N 122.786 122.786 122.205 0.581 RESID 30 (F): HA 3.918 3.918 4.403 -0.485 RESID 30 (F): CA 59.878 59.878 62.003 -2.125 RESID 30 (F): CB 36.370 36.370 39.648 -3.278 RESID 30 (F): H 8.075 8.075 9.171 -1.096 RESID 31 (T): N 116.432 116.432 111.565 4.867 RESID 31 (T): HA 3.654 3.654 4.285 -0.631 RESID 31 (T): CA 60.134 60.134 63.718 -3.584 RESID 31 (T): CB 62.685 62.685 68.628 -5.943 RESID 31 (T): H 6.996 6.996 8.595 -1.599 RESID 32 (A): N 124.577 124.577 122.417 2.160 RESID 32 (A): HA 4.393 4.393 4.666 -0.273 RESID 32 (A): CA 52.621 52.621 51.840 0.781 RESID 32 (A): CB 21.069 21.069 21.083 -0.014 RESID 32 (A): H 7.955 7.955 7.930 0.025 RESID 33 (I): N 121.037 121.037 120.868 0.169 RESID 33 (I): HA 3.885 3.885 3.767 0.118 RESID 33 (I): CA 62.796 62.796 63.142 -0.346 RESID 33 (I): CB 37.821 37.821 38.067 -0.246 RESID 33 (I): H 7.660 7.660 7.627 0.033 RESID 34 (E): N 127.241 127.241 127.526 -0.285 RESID 34 (E): HA 4.305 4.305 4.493 -0.188 RESID 34 (E): CA 54.822 54.822 55.209 -0.387 RESID 34 (E): CB 28.145 28.145 29.363 -1.218 RESID 34 (E): H 8.910 8.910 8.052 0.858 RESID 35 (A): N 120.119 120.119 125.082 -4.963 RESID 35 (A): HA 4.623 4.623 4.567 0.056 RESID 35 (A): CA 53.525 53.525 51.192 2.333 RESID 35 (A): CB 20.402 20.402 21.285 -0.883 RESID 35 (A): H 7.462 7.462 7.784 -0.322 RESID 36 (D): N 122.296 122.296 121.984 0.312 RESID 36 (D): HA 4.582 4.582 4.776 -0.194 RESID 36 (D): CA 54.932 54.932 53.966 0.966 RESID 36 (D): CB 41.105 41.105 40.325 0.780 RESID 36 (D): H 8.570 8.570 8.665 -0.095 RESID 37 (G): N 109.695 109.695 109.794 -0.099 RESID 37 (G): CA 44.566 44.566 44.448 0.118 RESID 37 (G): H 8.330 8.330 8.131 0.199 RESID 38 (F): N 123.422 123.422 125.831 -2.409 RESID 38 (F): HA 4.046 4.046 4.647 -0.601 RESID 38 (F): CA 59.880 59.880 57.294 2.587 RESID 38 (F): CB 38.434 38.434 39.122 -0.688 RESID 38 (F): H 8.351 8.351 8.172 0.179 RESID 40 (T): HA 3.777 3.777 4.317 -0.540 RESID 40 (T): CA 56.809 56.809 61.690 -4.881 RESID 40 (T): CB 64.518 64.518 71.583 -7.065 RESID 40 (T): H 7.802 7.802 8.102 -0.300 RESID 41 (L): N 118.152 118.152 123.205 -5.053 RESID 41 (L): HA 4.431 4.431 4.265 0.166 RESID 41 (L): CA 52.594 52.594 53.378 -0.784 RESID 41 (L): CB 46.718 46.718 43.463 3.255 RESID 41 (L): H 5.742 5.742 7.464 -1.722 RESID 42 (N): N 118.219 118.219 118.491 -0.272 RESID 42 (N): HA 4.944 4.944 4.924 0.020 RESID 42 (N): CA 52.316 52.316 52.113 0.203 RESID 42 (N): CB 43.392 43.392 41.042 2.350 RESID 42 (N): H 8.192 8.192 8.441 -0.249 RESID 43 (E): N 121.201 121.201 125.519 -4.318 RESID 43 (E): HA 3.557 3.557 3.881 -0.324 RESID 43 (E): CA 58.368 58.368 58.368 0.000 RESID 43 (E): CB 29.362 29.362 29.762 -0.400 RESID 43 (E): H 8.686 8.686 8.984 -0.298 RESID 44 (G): N 114.085 114.085 115.545 -1.460 RESID 44 (G): CA 45.262 45.262 44.767 0.495 RESID 44 (G): H 9.050 9.050 8.814 0.236 RESID 45 (E): N 121.062 121.062 122.332 -1.270 RESID 45 (E): HA 4.169 4.169 4.102 0.067 RESID 45 (E): CA 56.376 56.376 55.195 1.181 RESID 45 (E): CB 30.262 30.262 31.349 -1.087 RESID 45 (E): H 7.732 7.732 7.831 -0.099 RESID 46 (H): N 126.237 126.237 119.593 6.644 RESID 46 (H): HA 5.019 5.019 4.866 0.153 RESID 46 (H): CA 56.638 56.638 55.238 1.400 RESID 46 (H): CB 33.163 33.163 30.353 2.810 RESID 46 (H): H 8.779 8.779 7.832 0.947 RESID 47 (V): N 115.625 115.625 115.498 0.127 RESID 47 (V): HA 5.353 5.353 4.786 0.567 RESID 47 (V): CA 58.866 58.866 60.560 -1.694 RESID 47 (V): CB 37.051 37.051 35.546 1.505 RESID 47 (V): H 8.542 8.542 9.037 -0.495 RESID 48 (E): N 114.841 114.841 124.381 -9.540 RESID 48 (E): HA 4.638 4.638 5.113 -0.475 RESID 48 (E): CA 55.993 55.993 55.096 0.897 RESID 48 (E): CB 26.162 26.162 32.563 -6.401 RESID 48 (E): H 9.064 9.064 8.487 0.577 RESID 49 (F): N 117.577 117.577 116.945 0.632 RESID 49 (F): HA 5.225 5.225 5.142 0.083 RESID 49 (F): CA 56.659 56.659 56.896 -0.237 RESID 49 (F): CB 40.430 40.430 41.482 -1.052 RESID 49 (F): H 8.625 8.625 8.716 -0.091 RESID 50 (E): N 110.691 110.691 124.400 -13.709 RESID 50 (E): HA 5.059 5.059 4.563 0.496 RESID 50 (E): CA 60.010 60.010 54.878 5.132 RESID 50 (E): CB 30.479 30.479 30.426 0.053 RESID 50 (E): H 8.987 8.987 8.290 0.697 RESID 51 (V): N 121.237 121.237 122.949 -1.712 RESID 51 (V): HA 4.697 4.697 4.662 0.035 RESID 51 (V): CA 61.447 61.447 62.908 -1.461 RESID 51 (V): CB 39.068 39.068 32.407 6.660 RESID 51 (V): H 8.666 8.666 8.059 0.607 RESID 52 (E): N 127.902 127.902 127.951 -0.049 RESID 52 (E): HA 4.678 4.678 4.721 -0.043 RESID 52 (E): CA 53.653 53.653 52.957 0.696 RESID 52 (E): CB 31.635 31.635 31.255 0.380 RESID 52 (E): H 9.288 9.288 8.085 1.203 RESID 54 (G): H 9.310 9.310 8.367 0.943 RESID 55 (R): N 118.579 118.579 121.866 -3.287 RESID 55 (R): HA 4.518 4.518 4.507 0.011 RESID 55 (R): CA 58.203 58.203 55.946 2.257 RESID 55 (R): CB 33.244 33.244 33.150 0.094 RESID 55 (R): H 8.808 8.808 7.785 1.023 RESID 56 (G): N 113.954 113.954 106.982 6.972 RESID 56 (G): CA 44.341 44.341 43.810 0.531 RESID 56 (G): H 7.784 7.784 7.562 0.222 RESID 57 (G): N 123.476 123.476 108.645 14.831 RESID 57 (G): CA 44.903 44.903 46.766 -1.863 RESID 57 (G): H 8.631 8.631 7.916 0.715 RESID 58 (K): N 114.286 114.286 119.539 -5.253 RESID 58 (K): HA 4.338 4.338 4.238 0.100 RESID 58 (K): CA 55.243 55.243 56.140 -0.897 RESID 58 (K): CB 32.503 32.503 31.857 0.646 RESID 58 (K): H 8.155 8.155 7.819 0.336 RESID 59 (G): N 107.822 107.822 107.331 0.491 RESID 59 (G): CA 44.348 44.348 44.985 -0.637 RESID 59 (G): H 7.284 7.284 7.732 -0.448 RESID 60 (P): HA 4.869 4.869 4.876 -0.007 RESID 60 (P): CA 63.185 63.185 62.720 0.465 RESID 60 (P): CB 32.891 32.891 31.277 1.614 RESID 61 (Q): N 125.734 125.734 124.251 1.483 RESID 61 (Q): HA 5.181 5.181 5.263 -0.082 RESID 61 (Q): CA 50.924 50.924 53.470 -2.546 RESID 61 (Q): CB 22.667 22.667 33.250 -10.583 RESID 61 (Q): H 8.814 8.814 8.050 0.764 RESID 62 (A): N 122.339 122.339 124.917 -2.578 RESID 62 (A): HA 5.051 5.051 4.550 0.501 RESID 62 (A): CA 51.065 51.065 51.795 -0.730 RESID 62 (A): CB 20.215 20.215 17.731 2.484 RESID 62 (A): H 8.976 8.976 8.999 -0.023 RESID 63 (K): N 108.503 108.503 120.352 -11.849 RESID 63 (K): HA 4.616 4.616 4.012 0.604 RESID 63 (K): CA 53.434 53.434 58.379 -4.945 RESID 63 (K): H 9.213 9.213 8.022 1.191 RESID 64 (K): N 116.634 116.634 117.601 -0.967 RESID 64 (K): HA 4.132 4.132 4.531 -0.399 RESID 64 (K): CA 54.661 54.661 54.415 0.246 RESID 64 (K): CB 38.255 38.255 32.471 5.784 RESID 64 (K): H 9.294 9.294 7.489 1.805 RESID 65 (V): N 118.143 118.143 124.876 -6.733 RESID 65 (V): HA 4.648 4.648 4.665 -0.017 RESID 65 (V): CA 63.462 63.462 60.236 3.226 RESID 65 (V): CB 31.514 31.514 34.220 -2.706 RESID 65 (V): H 8.124 8.124 7.846 0.278 RESID 66 (R): N 120.977 120.977 124.754 -3.777 RESID 66 (R): HA 4.765 4.765 4.813 -0.048 RESID 66 (R): CA 59.673 59.673 53.994 5.679 RESID 66 (R): CB 31.738 31.738 34.180 -2.442 RESID 66 (R): H 9.062 9.062 8.715 0.347 RESID 67 (R): N 119.118 119.118 123.067 -3.949 RESID 67 (R): HA 4.627 4.627 4.281 0.346 RESID 67 (R): CA 59.469 59.469 56.285 3.184 RESID 67 (R): CB 33.863 33.863 30.904 2.959 RESID 67 (R): H 8.651 8.651 8.635 0.016 N HA C CA CB H RESID 3 (K): -14.862 0.753 ----- 4.444 -2.902 -0.999 RESID 4 (G): -2.179 ----- ----- 0.894 ----- 0.312 RESID 5 (T): 5.475 0.117 ----- -2.741 1.669 0.017 RESID 6 (V): 5.561 -0.802 ----- 4.111 -2.387 0.407 RESID 7 (K): -24.805 -0.123 ----- -0.311 0.188 0.719 RESID 8 (W): -5.709 -0.214 ----- -0.507 0.442 0.259 RESID 9 (F): -4.931 -0.855 ----- 2.180 0.913 0.593 RESID 10 (N): 2.047 0.281 ----- 0.203 0.001 0.399 RESID 11 (A): 0.492 -0.191 ----- 0.159 -0.288 0.475 RESID 12 (E): -2.099 0.490 ----- -2.043 1.228 -0.281 RESID 13 (K): -0.854 -0.146 ----- 0.275 0.456 -0.572 RESID 14 (G): -2.080 ----- ----- 1.573 ----- 0.394 RESID 15 (Y): -4.125 -0.071 ----- 0.624 2.200 -1.082 RESID 16 (G): -0.036 ----- ----- -0.548 ----- -0.435 RESID 17 (F): -2.445 -0.318 ----- 0.746 2.221 -0.473 RESID 18 (I): 0.557 -0.190 ----- -0.264 1.178 1.654 RESID 19 (Q): 5.127 -0.715 ----- 5.311 -0.167 0.442 RESID 20 (Q): ----- -0.086 ----- ----- ----- ----- RESID 21 (E): 4.049 0.567 ----- -1.624 1.009 0.255 RESID 22 (E): -1.134 0.386 ----- -4.595 ----- -0.483 RESID 23 (G): 1.395 ----- ----- 0.961 ----- -0.416 RESID 24 (P): ----- -0.617 ----- -5.240 1.363 ----- RESID 25 (D): -0.050 -0.342 ----- 1.665 -0.752 -0.302 RESID 26 (V): 2.897 0.079 ----- 0.735 -0.448 1.442 RESID 27 (F): 3.927 -0.624 ----- 0.831 -0.012 0.195 RESID 28 (V): 0.836 -0.328 ----- -1.597 -1.258 -0.488 RESID 29 (H): 3.943 -0.447 ----- 0.314 -0.526 0.259 RESID 30 (F): 0.581 -0.485 ----- -2.125 -3.278 -1.096 RESID 31 (T): 4.867 -0.631 ----- -3.584 -5.943 -1.599 RESID 32 (A): 2.160 -0.273 ----- 0.781 -0.014 0.025 RESID 33 (I): 0.169 0.118 ----- -0.346 -0.246 0.033 RESID 34 (E): -0.285 -0.188 ----- -0.387 -1.218 0.858 RESID 35 (A): -4.963 0.056 ----- 2.333 -0.883 -0.322 RESID 36 (D): 0.312 -0.194 ----- 0.966 0.780 -0.095 RESID 37 (G): -0.099 ----- ----- 0.118 ----- 0.199 RESID 38 (F): -2.409 -0.601 ----- 2.587 -0.688 0.179 RESID 40 (T): ----- -0.540 ----- -4.881 -7.065 -0.300 RESID 41 (L): -5.053 0.166 ----- -0.784 3.255 -1.722 RESID 42 (N): -0.272 0.020 ----- 0.203 2.350 -0.249 RESID 43 (E): -4.318 -0.324 ----- 0.000 -0.400 -0.298 RESID 44 (G): -1.460 ----- ----- 0.495 ----- 0.236 RESID 45 (E): -1.270 0.067 ----- 1.181 -1.087 -0.099 RESID 46 (H): 6.644 0.153 ----- 1.400 2.810 0.947 RESID 47 (V): 0.127 0.567 ----- -1.694 1.505 -0.495 RESID 48 (E): -9.540 -0.475 ----- 0.897 -6.401 0.577 RESID 49 (F): 0.632 0.083 ----- -0.237 -1.052 -0.091 RESID 50 (E): -13.709 0.496 ----- 5.132 0.053 0.697 RESID 51 (V): -1.712 0.035 ----- -1.461 6.660 0.607 RESID 52 (E): -0.049 -0.043 ----- 0.696 0.380 1.203 RESID 54 (G): ----- ----- ----- ----- ----- 0.943 RESID 55 (R): -3.287 0.011 ----- 2.257 0.094 1.023 RESID 56 (G): 6.972 ----- ----- 0.531 ----- 0.222 RESID 57 (G): 14.831 ----- ----- -1.863 ----- 0.715 RESID 58 (K): -5.253 0.100 ----- -0.897 0.646 0.336 RESID 59 (G): 0.491 ----- ----- -0.637 ----- -0.448 RESID 60 (P): ----- -0.007 ----- 0.465 1.614 ----- RESID 61 (Q): 1.483 -0.082 ----- -2.546 -10.583 0.764 RESID 62 (A): -2.578 0.501 ----- -0.730 2.484 -0.023 RESID 63 (K): -11.849 0.604 ----- -4.945 ----- 1.191 RESID 64 (K): -0.967 -0.399 ----- 0.246 5.784 1.805 RESID 65 (V): -6.733 -0.017 ----- 3.226 -2.706 0.278 RESID 66 (R): -3.777 -0.048 ----- 5.679 -2.442 0.347 RESID 67 (R): -3.949 0.346 ----- 3.184 2.959 0.016 DATA CS_STAT_INFO N RMS: 5.892 ppm Count: 59 Average Difference: 1.243 +/- 5.809 ppm DATA CS_STAT_INFO HA RMS: 0.523 ppm Count: 74 Average Difference: 0.000 +/- 0.527 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.314 ppm Count: 62 Average Difference: -0.171 +/- 2.326 ppm DATA CS_STAT_INFO CB RMS: 2.893 ppm Count: 51 Average Difference: 0.176 +/- 2.917 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 61 Average Difference: -0.153 +/- 0.703 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 122.580 0.533 RESID 2 (K): HA 4.581 4.581 4.506 0.075 RESID 2 (K): CA 53.431 53.431 53.370 0.061 RESID 2 (K): CB 33.967 33.967 35.010 -1.043 RESID 2 (K): H 8.631 8.631 8.231 0.400 RESID 3 (K): N 107.836 107.836 120.251 -12.415 RESID 3 (K): HA 5.439 5.439 4.795 0.644 RESID 3 (K): CA 59.908 59.908 55.315 4.593 RESID 3 (K): CB 31.588 31.588 35.552 -3.964 RESID 3 (K): H 7.628 7.628 8.525 -0.897 RESID 4 (G): N 108.617 108.617 110.858 -2.241 RESID 4 (G): CA 46.333 46.333 45.306 1.027 RESID 4 (G): H 8.906 8.906 8.700 0.206 RESID 5 (T): N 119.761 119.761 114.074 5.687 RESID 5 (T): HA 5.071 5.071 4.896 0.175 RESID 5 (T): CA 58.661 58.661 61.540 -2.879 RESID 5 (T): CB 71.890 71.890 70.071 1.819 RESID 5 (T): H 8.174 8.174 8.166 0.008 RESID 6 (V): N 126.750 126.750 121.210 5.540 RESID 6 (V): HA 3.528 3.528 4.334 -0.806 RESID 6 (V): CA 64.982 64.982 60.453 4.529 RESID 6 (V): CB 31.519 31.519 33.792 -2.273 RESID 6 (V): H 8.852 8.852 8.324 0.528 RESID 7 (K): N 105.153 105.153 129.766 -24.613 RESID 7 (K): HA 4.165 4.165 4.095 0.070 RESID 7 (K): CA 58.873 58.873 58.884 -0.011 RESID 7 (K): CB 34.175 34.175 33.337 0.839 RESID 7 (K): H 9.168 9.168 8.591 0.577 RESID 8 (W): N 110.143 110.143 113.971 -3.828 RESID 8 (W): HA 4.581 4.581 4.690 -0.109 RESID 8 (W): CA 55.935 55.935 56.382 -0.447 RESID 8 (W): CB 30.650 30.650 29.613 1.038 RESID 8 (W): H 7.407 7.407 7.149 0.258 RESID 9 (F): N 120.125 120.125 124.528 -4.403 RESID 9 (F): HA 4.145 4.145 5.071 -0.926 RESID 9 (F): CA 59.379 59.379 57.263 2.116 RESID 9 (F): CB 42.214 42.214 40.918 1.296 RESID 9 (F): H 9.258 9.258 8.467 0.791 RESID 10 (N): N 127.516 127.516 125.722 1.794 RESID 10 (N): HA 4.942 4.942 4.657 0.285 RESID 10 (N): CA 51.906 51.906 51.363 0.543 RESID 10 (N): CB 39.100 39.100 39.194 -0.095 RESID 10 (N): H 8.230 8.230 7.778 0.452 RESID 11 (A): N 129.268 129.268 129.274 -0.006 RESID 11 (A): HA 4.233 4.233 3.784 0.449 RESID 11 (A): CA 54.086 54.086 53.865 0.221 RESID 11 (A): CB 18.747 18.747 18.881 -0.134 RESID 11 (A): H 9.091 9.091 8.374 0.717 RESID 12 (E): N 116.380 116.380 117.170 -0.790 RESID 12 (E): HA 4.476 4.476 4.057 0.419 RESID 12 (E): CA 56.706 56.706 58.424 -1.718 RESID 12 (E): CB 30.691 30.691 29.411 1.280 RESID 12 (E): H 7.987 7.987 8.268 -0.281 RESID 13 (K): N 114.392 114.392 116.152 -1.760 RESID 13 (K): HA 4.274 4.274 4.398 -0.124 RESID 13 (K): CA 56.386 56.386 55.643 0.743 RESID 13 (K): CB 34.559 34.559 34.251 0.308 RESID 13 (K): H 7.309 7.309 7.514 -0.205 RESID 14 (G): N 105.948 105.948 108.186 -2.238 RESID 14 (G): CA 46.658 46.658 45.198 1.460 RESID 14 (G): H 8.278 8.278 8.367 -0.089 RESID 15 (Y): N 111.785 111.785 115.854 -4.069 RESID 15 (Y): HA 4.934 4.934 4.935 -0.001 RESID 15 (Y): CA 55.327 55.327 54.440 0.887 RESID 15 (Y): CB 42.372 42.372 39.883 2.489 RESID 15 (Y): H 6.569 6.569 7.422 -0.853 RESID 16 (G): N 105.418 105.418 106.570 -1.152 RESID 16 (G): CA 44.883 44.883 45.030 -0.147 RESID 16 (G): H 7.830 7.830 8.216 -0.386 RESID 17 (F): N 114.432 114.432 117.114 -2.682 RESID 17 (F): HA 5.035 5.035 5.445 -0.410 RESID 17 (F): CA 56.843 56.843 56.204 0.639 RESID 17 (F): CB 45.454 45.454 43.522 1.932 RESID 17 (F): H 7.454 7.454 8.093 -0.639 RESID 18 (I): N 121.518 121.518 121.558 -0.040 RESID 18 (I): HA 4.129 4.129 4.528 -0.399 RESID 18 (I): CA 59.659 59.659 59.628 0.031 RESID 18 (I): CB 42.158 42.158 41.710 0.448 RESID 18 (I): H 9.396 9.396 7.827 1.569 RESID 19 (Q): N 126.502 126.502 122.002 4.500 RESID 19 (Q): HA 4.167 4.167 4.848 -0.681 RESID 19 (Q): CA 59.693 59.693 53.718 5.975 RESID 19 (Q): CB 30.170 30.170 31.818 -1.648 RESID 19 (Q): H 9.361 9.361 8.753 0.608 RESID 20 (Q): HA 4.717 4.717 4.697 0.020 RESID 21 (E): N 122.894 122.894 118.721 4.173 RESID 21 (E): HA 4.630 4.630 4.093 0.537 RESID 21 (E): CA 56.686 56.686 58.472 -1.786 RESID 21 (E): CB 30.680 30.680 29.310 1.370 RESID 21 (E): H 9.160 9.160 8.925 0.235 RESID 22 (E): N 117.061 117.061 120.192 -3.131 RESID 22 (E): HA 4.543 4.543 4.100 0.443 RESID 22 (E): CA 53.828 53.828 58.086 -4.258 RESID 22 (E): H 7.926 7.926 8.417 -0.491 RESID 23 (G): N 107.682 107.682 105.914 1.768 RESID 23 (G): CA 45.988 45.988 45.001 0.987 RESID 23 (G): H 7.729 7.729 8.330 -0.601 RESID 24 (P): HA 4.137 4.137 4.746 -0.609 RESID 24 (P): CA 57.122 57.122 62.375 -5.253 RESID 24 (P): CB 33.407 33.407 32.021 1.386 RESID 25 (D): N 118.596 118.596 118.649 -0.053 RESID 25 (D): HA 4.790 4.790 5.066 -0.276 RESID 25 (D): CA 55.450 55.450 53.428 2.022 RESID 25 (D): CB 41.367 41.367 42.222 -0.855 RESID 25 (D): H 8.072 8.072 8.402 -0.330 RESID 26 (V): N 120.823 120.823 118.681 2.142 RESID 26 (V): HA 4.301 4.301 4.223 0.078 RESID 26 (V): CA 60.962 60.962 59.633 1.329 RESID 26 (V): CB 34.708 34.708 35.417 -0.709 RESID 26 (V): H 9.284 9.284 8.099 1.185 RESID 27 (F): N 130.612 130.612 127.562 3.050 RESID 27 (F): HA 3.414 3.414 3.987 -0.573 RESID 27 (F): CA 58.799 58.799 56.558 2.241 RESID 27 (F): CB 40.113 40.113 39.856 0.257 RESID 27 (F): H 8.424 8.424 8.068 0.356 RESID 28 (V): N 124.051 124.051 122.366 1.685 RESID 28 (V): HA 4.363 4.363 4.577 -0.214 RESID 28 (V): CA 57.827 57.827 59.140 -1.313 RESID 28 (V): CB 34.377 34.377 35.277 -0.900 RESID 28 (V): H 7.451 7.451 8.039 -0.588 RESID 29 (H): N 127.054 127.054 121.708 5.346 RESID 29 (H): HA 4.588 4.588 5.147 -0.559 RESID 29 (H): CA 55.827 55.827 55.666 0.161 RESID 29 (H): CB 33.640 33.640 34.118 -0.478 RESID 29 (H): H 8.538 8.538 8.157 0.381 RESID 30 (F): N 122.786 122.786 120.735 2.051 RESID 30 (F): HA 3.918 3.918 4.466 -0.548 RESID 30 (F): CA 59.878 59.878 59.726 0.152 RESID 30 (F): CB 36.370 36.370 38.831 -2.461 RESID 30 (F): H 8.075 8.075 9.187 -1.112 RESID 31 (T): N 116.432 116.432 113.235 3.197 RESID 31 (T): HA 3.654 3.654 3.770 -0.116 RESID 31 (T): CA 60.134 60.134 62.249 -2.115 RESID 31 (T): CB 62.685 62.685 69.006 -6.321 RESID 31 (T): H 6.996 6.996 7.915 -0.919 RESID 32 (A): N 124.577 124.577 122.448 2.129 RESID 32 (A): HA 4.393 4.393 4.587 -0.194 RESID 32 (A): CA 52.621 52.621 51.874 0.747 RESID 32 (A): CB 21.069 21.069 20.473 0.596 RESID 32 (A): H 7.955 7.955 7.700 0.255 RESID 33 (I): N 121.037 121.037 122.059 -1.022 RESID 33 (I): HA 3.885 3.885 3.773 0.112 RESID 33 (I): CA 62.796 62.796 63.168 -0.372 RESID 33 (I): CB 37.821 37.821 38.007 -0.186 RESID 33 (I): H 7.660 7.660 7.609 0.051 RESID 34 (E): N 127.241 127.241 127.167 0.074 RESID 34 (E): HA 4.305 4.305 4.659 -0.354 RESID 34 (E): CA 54.822 54.822 54.619 0.203 RESID 34 (E): CB 28.145 28.145 29.078 -0.933 RESID 34 (E): H 8.910 8.910 8.237 0.673 RESID 35 (A): N 120.119 120.119 125.294 -5.175 RESID 35 (A): HA 4.623 4.623 4.532 0.091 RESID 35 (A): CA 53.525 53.525 50.804 2.721 RESID 35 (A): CB 20.402 20.402 20.751 -0.349 RESID 35 (A): H 7.462 7.462 7.842 -0.380 RESID 36 (D): N 122.296 122.296 121.717 0.579 RESID 36 (D): HA 4.582 4.582 4.737 -0.155 RESID 36 (D): CA 54.932 54.932 54.201 0.731 RESID 36 (D): CB 41.105 41.105 39.952 1.153 RESID 36 (D): H 8.570 8.570 8.689 -0.119 RESID 37 (G): N 109.695 109.695 110.232 -0.537 RESID 37 (G): CA 44.566 44.566 44.653 -0.087 RESID 37 (G): H 8.330 8.330 7.840 0.490 RESID 38 (F): N 123.422 123.422 125.311 -1.889 RESID 38 (F): HA 4.046 4.046 4.626 -0.580 RESID 38 (F): CA 59.880 59.880 57.342 2.538 RESID 38 (F): CB 38.434 38.434 39.325 -0.891 RESID 38 (F): H 8.351 8.351 8.771 -0.420 RESID 40 (T): HA 3.777 3.777 4.639 -0.862 RESID 40 (T): CA 56.809 56.809 61.477 -4.668 RESID 40 (T): CB 64.518 64.518 70.900 -6.383 RESID 40 (T): H 7.802 7.802 8.166 -0.364 RESID 41 (L): N 118.152 118.152 122.520 -4.368 RESID 41 (L): HA 4.431 4.431 4.511 -0.080 RESID 41 (L): CA 52.594 52.594 53.334 -0.740 RESID 41 (L): CB 46.718 46.718 43.078 3.640 RESID 41 (L): H 5.742 5.742 7.517 -1.775 RESID 42 (N): N 118.219 118.219 117.421 0.798 RESID 42 (N): HA 4.944 4.944 4.980 -0.036 RESID 42 (N): CA 52.316 52.316 52.285 0.031 RESID 42 (N): CB 43.392 43.392 41.421 1.971 RESID 42 (N): H 8.192 8.192 8.303 -0.111 RESID 43 (E): N 121.201 121.201 124.078 -2.877 RESID 43 (E): HA 3.557 3.557 3.979 -0.422 RESID 43 (E): CA 58.368 58.368 58.323 0.045 RESID 43 (E): CB 29.362 29.362 29.770 -0.408 RESID 43 (E): H 8.686 8.686 8.915 -0.229 RESID 44 (G): N 114.085 114.085 115.663 -1.578 RESID 44 (G): CA 45.262 45.262 44.711 0.551 RESID 44 (G): H 9.050 9.050 8.740 0.310 RESID 45 (E): N 121.062 121.062 121.800 -0.738 RESID 45 (E): HA 4.169 4.169 4.235 -0.066 RESID 45 (E): CA 56.376 56.376 55.374 1.002 RESID 45 (E): CB 30.262 30.262 31.317 -1.055 RESID 45 (E): H 7.732 7.732 7.818 -0.086 RESID 46 (H): N 126.237 126.237 119.837 6.400 RESID 46 (H): HA 5.019 5.019 4.832 0.187 RESID 46 (H): CA 56.638 56.638 55.636 1.002 RESID 46 (H): CB 33.163 33.163 30.358 2.804 RESID 46 (H): H 8.779 8.779 8.001 0.778 RESID 47 (V): N 115.625 115.625 115.576 0.049 RESID 47 (V): HA 5.353 5.353 4.882 0.471 RESID 47 (V): CA 58.866 58.866 59.998 -1.132 RESID 47 (V): CB 37.051 37.051 35.175 1.875 RESID 47 (V): H 8.542 8.542 9.080 -0.538 RESID 48 (E): N 114.841 114.841 124.811 -9.970 RESID 48 (E): HA 4.638 4.638 5.195 -0.557 RESID 48 (E): CA 55.993 55.993 55.265 0.728 RESID 48 (E): CB 26.162 26.162 32.337 -6.175 RESID 48 (E): H 9.064 9.064 8.541 0.523 RESID 49 (F): N 117.577 117.577 117.486 0.091 RESID 49 (F): HA 5.225 5.225 5.162 0.063 RESID 49 (F): CA 56.659 56.659 56.825 -0.166 RESID 49 (F): CB 40.430 40.430 41.694 -1.264 RESID 49 (F): H 8.625 8.625 8.960 -0.335 RESID 50 (E): N 110.691 110.691 124.369 -13.678 RESID 50 (E): HA 5.059 5.059 4.663 0.396 RESID 50 (E): CA 60.010 60.010 54.428 5.582 RESID 50 (E): CB 30.479 30.479 30.403 0.076 RESID 50 (E): H 8.987 8.987 8.264 0.723 RESID 51 (V): N 121.237 121.237 120.556 0.681 RESID 51 (V): HA 4.697 4.697 4.825 -0.128 RESID 51 (V): CA 61.447 61.447 62.629 -1.182 RESID 51 (V): CB 39.068 39.068 32.181 6.887 RESID 51 (V): H 8.666 8.666 8.313 0.353 RESID 52 (E): N 127.902 127.902 128.187 -0.285 RESID 52 (E): HA 4.678 4.678 4.898 -0.220 RESID 52 (E): CA 53.653 53.653 52.659 0.994 RESID 52 (E): CB 31.635 31.635 31.430 0.205 RESID 52 (E): H 9.288 9.288 8.246 1.042 RESID 54 (G): H 9.310 9.310 8.679 0.631 RESID 55 (R): N 118.579 118.579 122.106 -3.527 RESID 55 (R): HA 4.518 4.518 4.578 -0.060 RESID 55 (R): CA 58.203 58.203 56.047 2.155 RESID 55 (R): CB 33.244 33.244 33.288 -0.044 RESID 55 (R): H 8.808 8.808 8.051 0.757 RESID 56 (G): N 113.954 113.954 106.813 7.141 RESID 56 (G): CA 44.341 44.341 43.794 0.547 RESID 56 (G): H 7.784 7.784 7.571 0.213 RESID 57 (G): N 123.476 123.476 108.617 14.859 RESID 57 (G): CA 44.903 44.903 46.851 -1.948 RESID 57 (G): H 8.631 8.631 8.228 0.403 RESID 58 (K): N 114.286 114.286 119.831 -5.545 RESID 58 (K): HA 4.338 4.338 4.175 0.163 RESID 58 (K): CA 55.243 55.243 56.404 -1.161 RESID 58 (K): CB 32.503 32.503 32.018 0.485 RESID 58 (K): H 8.155 8.155 7.873 0.282 RESID 59 (G): N 107.822 107.822 106.911 0.911 RESID 59 (G): CA 44.348 44.348 44.943 -0.595 RESID 59 (G): H 7.284 7.284 7.744 -0.460 RESID 60 (P): HA 4.869 4.869 4.853 0.016 RESID 60 (P): CA 63.185 63.185 62.609 0.576 RESID 60 (P): CB 32.891 32.891 31.413 1.478 RESID 61 (Q): N 125.734 125.734 124.046 1.688 RESID 61 (Q): HA 5.181 5.181 5.244 -0.063 RESID 61 (Q): CA 50.924 50.924 53.414 -2.490 RESID 61 (Q): CB 22.667 22.667 33.616 -10.949 RESID 61 (Q): H 8.814 8.814 8.020 0.794 RESID 62 (A): N 122.339 122.339 124.435 -2.096 RESID 62 (A): HA 5.051 5.051 4.511 0.540 RESID 62 (A): CA 51.065 51.065 51.655 -0.590 RESID 62 (A): CB 20.215 20.215 17.682 2.533 RESID 62 (A): H 8.976 8.976 8.962 0.014 RESID 63 (K): N 108.503 108.503 119.964 -11.461 RESID 63 (K): HA 4.616 4.616 3.963 0.653 RESID 63 (K): CA 53.434 53.434 58.666 -5.232 RESID 63 (K): H 9.213 9.213 7.879 1.334 RESID 64 (K): N 116.634 116.634 117.357 -0.723 RESID 64 (K): HA 4.132 4.132 4.544 -0.412 RESID 64 (K): CA 54.661 54.661 54.794 -0.133 RESID 64 (K): CB 38.255 38.255 33.138 5.117 RESID 64 (K): H 9.294 9.294 7.462 1.832 RESID 65 (V): N 118.143 118.143 125.564 -7.421 RESID 65 (V): HA 4.648 4.648 4.699 -0.051 RESID 65 (V): CA 63.462 63.462 60.248 3.213 RESID 65 (V): CB 31.514 31.514 34.998 -3.483 RESID 65 (V): H 8.124 8.124 8.004 0.120 RESID 66 (R): N 120.977 120.977 125.089 -4.112 RESID 66 (R): HA 4.765 4.765 4.789 -0.024 RESID 66 (R): CA 59.673 59.673 53.910 5.763 RESID 66 (R): CB 31.738 31.738 34.727 -2.989 RESID 66 (R): H 9.062 9.062 8.387 0.675 RESID 67 (R): N 119.118 119.118 121.832 -2.714 RESID 67 (R): HA 4.627 4.627 4.324 0.303 RESID 67 (R): CA 59.469 59.469 56.405 3.064 RESID 67 (R): CB 33.863 33.863 30.755 3.108 RESID 67 (R): H 8.651 8.651 8.478 0.173 N HA C CA CB H RESID 3 (K): -12.415 0.644 ----- 4.593 -3.964 -0.897 RESID 4 (G): -2.241 ----- ----- 1.027 ----- 0.206 RESID 5 (T): 5.687 0.175 ----- -2.879 1.819 0.008 RESID 6 (V): 5.540 -0.806 ----- 4.529 -2.273 0.528 RESID 7 (K): -24.613 0.070 ----- -0.011 0.839 0.577 RESID 8 (W): -3.828 -0.109 ----- -0.447 1.038 0.258 RESID 9 (F): -4.403 -0.926 ----- 2.116 1.296 0.791 RESID 10 (N): 1.794 0.285 ----- 0.543 -0.095 0.452 RESID 11 (A): -0.006 0.449 ----- 0.221 -0.134 0.717 RESID 12 (E): -0.790 0.419 ----- -1.718 1.280 -0.281 RESID 13 (K): -1.760 -0.124 ----- 0.743 0.308 -0.205 RESID 14 (G): -2.238 ----- ----- 1.460 ----- -0.089 RESID 15 (Y): -4.069 -0.001 ----- 0.887 2.489 -0.853 RESID 16 (G): -1.152 ----- ----- -0.147 ----- -0.386 RESID 17 (F): -2.682 -0.410 ----- 0.639 1.932 -0.639 RESID 18 (I): -0.040 -0.399 ----- 0.031 0.448 1.569 RESID 19 (Q): 4.500 -0.681 ----- 5.975 -1.648 0.608 RESID 20 (Q): ----- 0.020 ----- ----- ----- ----- RESID 21 (E): 4.173 0.537 ----- -1.786 1.370 0.235 RESID 22 (E): -3.131 0.443 ----- -4.258 ----- -0.491 RESID 23 (G): 1.768 ----- ----- 0.987 ----- -0.601 RESID 24 (P): ----- -0.609 ----- -5.253 1.386 ----- RESID 25 (D): -0.053 -0.276 ----- 2.022 -0.855 -0.330 RESID 26 (V): 2.142 0.078 ----- 1.329 -0.709 1.185 RESID 27 (F): 3.050 -0.573 ----- 2.241 0.257 0.356 RESID 28 (V): 1.685 -0.214 ----- -1.313 -0.900 -0.588 RESID 29 (H): 5.346 -0.559 ----- 0.161 -0.478 0.381 RESID 30 (F): 2.051 -0.548 ----- 0.152 -2.461 -1.112 RESID 31 (T): 3.197 -0.116 ----- -2.115 -6.321 -0.919 RESID 32 (A): 2.129 -0.194 ----- 0.747 0.596 0.255 RESID 33 (I): -1.022 0.112 ----- -0.372 -0.186 0.051 RESID 34 (E): 0.074 -0.354 ----- 0.203 -0.933 0.673 RESID 35 (A): -5.175 0.091 ----- 2.721 -0.349 -0.380 RESID 36 (D): 0.579 -0.155 ----- 0.731 1.153 -0.119 RESID 37 (G): -0.537 ----- ----- -0.087 ----- 0.490 RESID 38 (F): -1.889 -0.580 ----- 2.538 -0.891 -0.420 RESID 40 (T): ----- -0.862 ----- -4.668 -6.383 -0.364 RESID 41 (L): -4.368 -0.080 ----- -0.740 3.640 -1.775 RESID 42 (N): 0.798 -0.036 ----- 0.031 1.971 -0.111 RESID 43 (E): -2.877 -0.422 ----- 0.045 -0.408 -0.229 RESID 44 (G): -1.578 ----- ----- 0.551 ----- 0.310 RESID 45 (E): -0.738 -0.066 ----- 1.002 -1.055 -0.086 RESID 46 (H): 6.400 0.187 ----- 1.002 2.804 0.778 RESID 47 (V): 0.049 0.471 ----- -1.132 1.875 -0.538 RESID 48 (E): -9.970 -0.557 ----- 0.728 -6.175 0.523 RESID 49 (F): 0.091 0.063 ----- -0.166 -1.264 -0.335 RESID 50 (E): -13.678 0.396 ----- 5.582 0.076 0.723 RESID 51 (V): 0.681 -0.128 ----- -1.182 6.887 0.353 RESID 52 (E): -0.285 -0.220 ----- 0.994 0.205 1.042 RESID 54 (G): ----- ----- ----- ----- ----- 0.631 RESID 55 (R): -3.527 -0.060 ----- 2.155 -0.044 0.757 RESID 56 (G): 7.141 ----- ----- 0.547 ----- 0.213 RESID 57 (G): 14.859 ----- ----- -1.948 ----- 0.403 RESID 58 (K): -5.545 0.163 ----- -1.161 0.485 0.282 RESID 59 (G): 0.911 ----- ----- -0.595 ----- -0.460 RESID 60 (P): ----- 0.016 ----- 0.576 1.478 ----- RESID 61 (Q): 1.688 -0.063 ----- -2.490 -10.949 0.794 RESID 62 (A): -2.096 0.540 ----- -0.590 2.533 0.014 RESID 63 (K): -11.461 0.653 ----- -5.232 ----- 1.334 RESID 64 (K): -0.723 -0.412 ----- -0.133 5.117 1.832 RESID 65 (V): -7.421 -0.051 ----- 3.213 -3.483 0.120 RESID 66 (R): -4.112 -0.024 ----- 5.763 -2.989 0.675 RESID 67 (R): -2.714 0.303 ----- 3.064 3.108 0.173 DATA CS_STAT_INFO N RMS: 5.734 ppm Count: 59 Average Difference: 1.123 +/- 5.671 ppm DATA CS_STAT_INFO HA RMS: 0.543 ppm Count: 74 Average Difference: 0.020 +/- 0.546 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.336 ppm Count: 62 Average Difference: -0.347 +/- 2.329 ppm DATA CS_STAT_INFO CB RMS: 2.945 ppm Count: 51 Average Difference: 0.188 +/- 2.968 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 61 Average Difference: -0.139 +/- 0.662 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 121.311 1.802 RESID 2 (K): HA 4.581 4.581 4.381 0.200 RESID 2 (K): CA 53.431 53.431 53.947 -0.516 RESID 2 (K): CB 33.967 33.967 32.548 1.419 RESID 2 (K): H 8.631 8.631 7.716 0.915 RESID 3 (K): N 107.836 107.836 122.795 -14.959 RESID 3 (K): HA 5.439 5.439 4.777 0.661 RESID 3 (K): CA 59.908 59.908 55.270 4.638 RESID 3 (K): CB 31.588 31.588 35.038 -3.450 RESID 3 (K): H 7.628 7.628 8.673 -1.045 RESID 4 (G): N 108.617 108.617 111.055 -2.438 RESID 4 (G): CA 46.333 46.333 45.554 0.778 RESID 4 (G): H 8.906 8.906 8.694 0.212 RESID 5 (T): N 119.761 119.761 114.660 5.101 RESID 5 (T): HA 5.071 5.071 4.882 0.189 RESID 5 (T): CA 58.661 58.661 60.949 -2.288 RESID 5 (T): CB 71.890 71.890 70.030 1.860 RESID 5 (T): H 8.174 8.174 8.133 0.041 RESID 6 (V): N 126.750 126.750 121.551 5.199 RESID 6 (V): HA 3.528 3.528 4.264 -0.736 RESID 6 (V): CA 64.982 64.982 60.746 4.236 RESID 6 (V): CB 31.519 31.519 33.401 -1.882 RESID 6 (V): H 8.852 8.852 8.300 0.552 RESID 7 (K): N 105.153 105.153 130.219 -25.066 RESID 7 (K): HA 4.165 4.165 4.183 -0.018 RESID 7 (K): CA 58.873 58.873 58.871 0.002 RESID 7 (K): CB 34.175 34.175 33.453 0.722 RESID 7 (K): H 9.168 9.168 8.623 0.545 RESID 8 (W): N 110.143 110.143 115.368 -5.225 RESID 8 (W): HA 4.581 4.581 4.676 -0.095 RESID 8 (W): CA 55.935 55.935 56.396 -0.461 RESID 8 (W): CB 30.650 30.650 30.115 0.535 RESID 8 (W): H 7.407 7.407 7.167 0.240 RESID 9 (F): N 120.125 120.125 124.508 -4.383 RESID 9 (F): HA 4.145 4.145 5.019 -0.874 RESID 9 (F): CA 59.379 59.379 57.245 2.135 RESID 9 (F): CB 42.214 42.214 41.138 1.076 RESID 9 (F): H 9.258 9.258 8.598 0.660 RESID 10 (N): N 127.516 127.516 125.379 2.137 RESID 10 (N): HA 4.942 4.942 4.725 0.217 RESID 10 (N): CA 51.906 51.906 51.799 0.107 RESID 10 (N): CB 39.100 39.100 39.449 -0.349 RESID 10 (N): H 8.230 8.230 7.880 0.350 RESID 11 (A): N 129.268 129.268 129.320 -0.052 RESID 11 (A): HA 4.233 4.233 4.324 -0.091 RESID 11 (A): CA 54.086 54.086 54.437 -0.351 RESID 11 (A): CB 18.747 18.747 18.901 -0.154 RESID 11 (A): H 9.091 9.091 8.700 0.391 RESID 12 (E): N 116.380 116.380 117.438 -1.058 RESID 12 (E): HA 4.476 4.476 4.063 0.413 RESID 12 (E): CA 56.706 56.706 58.447 -1.741 RESID 12 (E): CB 30.691 30.691 29.697 0.994 RESID 12 (E): H 7.987 7.987 8.235 -0.248 RESID 13 (K): N 114.392 114.392 116.048 -1.656 RESID 13 (K): HA 4.274 4.274 4.394 -0.120 RESID 13 (K): CA 56.386 56.386 55.610 0.776 RESID 13 (K): CB 34.559 34.559 34.050 0.509 RESID 13 (K): H 7.309 7.309 7.599 -0.290 RESID 14 (G): N 105.948 105.948 107.923 -1.975 RESID 14 (G): CA 46.658 46.658 45.319 1.339 RESID 14 (G): H 8.278 8.278 8.376 -0.098 RESID 15 (Y): N 111.785 111.785 116.100 -4.315 RESID 15 (Y): HA 4.934 4.934 4.959 -0.025 RESID 15 (Y): CA 55.327 55.327 54.029 1.298 RESID 15 (Y): CB 42.372 42.372 39.785 2.587 RESID 15 (Y): H 6.569 6.569 7.402 -0.833 RESID 16 (G): N 105.418 105.418 105.185 0.233 RESID 16 (G): CA 44.883 44.883 45.273 -0.390 RESID 16 (G): H 7.830 7.830 8.024 -0.194 RESID 17 (F): N 114.432 114.432 116.596 -2.164 RESID 17 (F): HA 5.035 5.035 5.331 -0.296 RESID 17 (F): CA 56.843 56.843 55.745 1.098 RESID 17 (F): CB 45.454 45.454 43.243 2.211 RESID 17 (F): H 7.454 7.454 7.851 -0.397 RESID 18 (I): N 121.518 121.518 121.442 0.076 RESID 18 (I): HA 4.129 4.129 4.362 -0.233 RESID 18 (I): CA 59.659 59.659 59.928 -0.269 RESID 18 (I): CB 42.158 42.158 40.958 1.200 RESID 18 (I): H 9.396 9.396 7.749 1.647 RESID 19 (Q): N 126.502 126.502 122.643 3.859 RESID 19 (Q): HA 4.167 4.167 4.832 -0.665 RESID 19 (Q): CA 59.693 59.693 53.494 6.199 RESID 19 (Q): CB 30.170 30.170 29.517 0.653 RESID 19 (Q): H 9.361 9.361 8.881 0.480 RESID 20 (Q): HA 4.717 4.717 4.817 -0.100 RESID 21 (E): N 122.894 122.894 118.639 4.255 RESID 21 (E): HA 4.630 4.630 4.111 0.519 RESID 21 (E): CA 56.686 56.686 58.180 -1.494 RESID 21 (E): CB 30.680 30.680 29.539 1.141 RESID 21 (E): H 9.160 9.160 8.873 0.287 RESID 22 (E): N 117.061 117.061 119.022 -1.961 RESID 22 (E): HA 4.543 4.543 4.148 0.395 RESID 22 (E): CA 53.828 53.828 58.120 -4.292 RESID 22 (E): H 7.926 7.926 8.321 -0.395 RESID 23 (G): N 107.682 107.682 106.297 1.385 RESID 23 (G): CA 45.988 45.988 45.038 0.950 RESID 23 (G): H 7.729 7.729 8.150 -0.421 RESID 24 (P): HA 4.137 4.137 4.703 -0.566 RESID 24 (P): CA 57.122 57.122 62.413 -5.291 RESID 24 (P): CB 33.407 33.407 32.120 1.288 RESID 25 (D): N 118.596 118.596 118.256 0.340 RESID 25 (D): HA 4.790 4.790 4.766 0.024 RESID 25 (D): CA 55.450 55.450 53.433 2.017 RESID 25 (D): CB 41.367 41.367 41.767 -0.400 RESID 25 (D): H 8.072 8.072 8.351 -0.279 RESID 26 (V): N 120.823 120.823 117.442 3.381 RESID 26 (V): HA 4.301 4.301 4.243 0.058 RESID 26 (V): CA 60.962 60.962 60.113 0.849 RESID 26 (V): CB 34.708 34.708 35.493 -0.785 RESID 26 (V): H 9.284 9.284 7.762 1.522 RESID 27 (F): N 130.612 130.612 127.284 3.328 RESID 27 (F): HA 3.414 3.414 4.048 -0.634 RESID 27 (F): CA 58.799 58.799 57.878 0.921 RESID 27 (F): CB 40.113 40.113 40.218 -0.105 RESID 27 (F): H 8.424 8.424 8.240 0.184 RESID 28 (V): N 124.051 124.051 123.047 1.004 RESID 28 (V): HA 4.363 4.363 4.678 -0.315 RESID 28 (V): CA 57.827 57.827 59.421 -1.594 RESID 28 (V): CB 34.377 34.377 35.619 -1.242 RESID 28 (V): H 7.451 7.451 7.945 -0.494 RESID 29 (H): N 127.054 127.054 123.389 3.665 RESID 29 (H): HA 4.588 4.588 5.153 -0.565 RESID 29 (H): CA 55.827 55.827 55.333 0.494 RESID 29 (H): CB 33.640 33.640 34.309 -0.669 RESID 29 (H): H 8.538 8.538 8.303 0.235 RESID 30 (F): N 122.786 122.786 121.299 1.487 RESID 30 (F): HA 3.918 3.918 4.549 -0.631 RESID 30 (F): CA 59.878 59.878 59.276 0.602 RESID 30 (F): CB 36.370 36.370 38.966 -2.596 RESID 30 (F): H 8.075 8.075 9.040 -0.965 RESID 31 (T): N 116.432 116.432 108.555 7.877 RESID 31 (T): HA 3.654 3.654 3.821 -0.167 RESID 31 (T): CA 60.134 60.134 62.111 -1.977 RESID 31 (T): CB 62.685 62.685 68.960 -6.275 RESID 31 (T): H 6.996 6.996 7.833 -0.837 RESID 32 (A): N 124.577 124.577 122.142 2.435 RESID 32 (A): HA 4.393 4.393 4.613 -0.220 RESID 32 (A): CA 52.621 52.621 51.529 1.092 RESID 32 (A): CB 21.069 21.069 21.041 0.028 RESID 32 (A): H 7.955 7.955 7.698 0.257 RESID 33 (I): N 121.037 121.037 121.051 -0.014 RESID 33 (I): HA 3.885 3.885 3.863 0.022 RESID 33 (I): CA 62.796 62.796 63.412 -0.616 RESID 33 (I): CB 37.821 37.821 37.956 -0.136 RESID 33 (I): H 7.660 7.660 7.681 -0.021 RESID 34 (E): N 127.241 127.241 128.701 -1.460 RESID 34 (E): HA 4.305 4.305 4.534 -0.229 RESID 34 (E): CA 54.822 54.822 55.502 -0.680 RESID 34 (E): CB 28.145 28.145 29.104 -0.959 RESID 34 (E): H 8.910 8.910 8.178 0.732 RESID 35 (A): N 120.119 120.119 126.383 -6.264 RESID 35 (A): HA 4.623 4.623 4.622 0.001 RESID 35 (A): CA 53.525 53.525 51.466 2.059 RESID 35 (A): CB 20.402 20.402 21.197 -0.795 RESID 35 (A): H 7.462 7.462 8.030 -0.568 RESID 36 (D): N 122.296 122.296 121.615 0.681 RESID 36 (D): HA 4.582 4.582 4.762 -0.180 RESID 36 (D): CA 54.932 54.932 53.456 1.476 RESID 36 (D): CB 41.105 41.105 40.352 0.753 RESID 36 (D): H 8.570 8.570 8.554 0.016 RESID 37 (G): N 109.695 109.695 109.415 0.280 RESID 37 (G): CA 44.566 44.566 44.234 0.332 RESID 37 (G): H 8.330 8.330 7.704 0.626 RESID 38 (F): N 123.422 123.422 121.654 1.768 RESID 38 (F): HA 4.046 4.046 4.462 -0.416 RESID 38 (F): CA 59.880 59.880 57.990 1.890 RESID 38 (F): CB 38.434 38.434 39.672 -1.238 RESID 38 (F): H 8.351 8.351 8.353 -0.002 RESID 40 (T): HA 3.777 3.777 4.369 -0.592 RESID 40 (T): CA 56.809 56.809 61.187 -4.378 RESID 40 (T): CB 64.518 64.518 69.835 -5.317 RESID 40 (T): H 7.802 7.802 8.190 -0.388 RESID 41 (L): N 118.152 118.152 120.540 -2.388 RESID 41 (L): HA 4.431 4.431 4.428 0.003 RESID 41 (L): CA 52.594 52.594 53.397 -0.803 RESID 41 (L): CB 46.718 46.718 44.903 1.815 RESID 41 (L): H 5.742 5.742 7.834 -2.092 RESID 42 (N): N 118.219 118.219 119.704 -1.485 RESID 42 (N): HA 4.944 4.944 4.946 -0.002 RESID 42 (N): CA 52.316 52.316 52.319 -0.003 RESID 42 (N): CB 43.392 43.392 40.802 2.590 RESID 42 (N): H 8.192 8.192 8.569 -0.378 RESID 43 (E): N 121.201 121.201 126.132 -4.931 RESID 43 (E): HA 3.557 3.557 3.901 -0.344 RESID 43 (E): CA 58.368 58.368 58.181 0.187 RESID 43 (E): CB 29.362 29.362 29.396 -0.034 RESID 43 (E): H 8.686 8.686 9.030 -0.344 RESID 44 (G): N 114.085 114.085 115.798 -1.713 RESID 44 (G): CA 45.262 45.262 44.481 0.781 RESID 44 (G): H 9.050 9.050 8.586 0.464 RESID 45 (E): N 121.062 121.062 122.669 -1.607 RESID 45 (E): HA 4.169 4.169 4.059 0.110 RESID 45 (E): CA 56.376 56.376 55.471 0.905 RESID 45 (E): CB 30.262 30.262 31.150 -0.888 RESID 45 (E): H 7.732 7.732 7.916 -0.184 RESID 46 (H): N 126.237 126.237 120.177 6.060 RESID 46 (H): HA 5.019 5.019 4.840 0.179 RESID 46 (H): CA 56.638 56.638 55.360 1.278 RESID 46 (H): CB 33.163 33.163 30.258 2.905 RESID 46 (H): H 8.779 8.779 7.823 0.956 RESID 47 (V): N 115.625 115.625 115.542 0.083 RESID 47 (V): HA 5.353 5.353 4.860 0.493 RESID 47 (V): CA 58.866 58.866 59.986 -1.120 RESID 47 (V): CB 37.051 37.051 35.212 1.839 RESID 47 (V): H 8.542 8.542 9.013 -0.471 RESID 48 (E): N 114.841 114.841 124.440 -9.599 RESID 48 (E): HA 4.638 4.638 5.176 -0.538 RESID 48 (E): CA 55.993 55.993 54.944 1.049 RESID 48 (E): CB 26.162 26.162 32.465 -6.303 RESID 48 (E): H 9.064 9.064 8.536 0.528 RESID 49 (F): N 117.577 117.577 117.478 0.099 RESID 49 (F): HA 5.225 5.225 5.170 0.055 RESID 49 (F): CA 56.659 56.659 56.564 0.095 RESID 49 (F): CB 40.430 40.430 41.828 -1.398 RESID 49 (F): H 8.625 8.625 8.840 -0.215 RESID 50 (E): N 110.691 110.691 123.809 -13.118 RESID 50 (E): HA 5.059 5.059 4.518 0.541 RESID 50 (E): CA 60.010 60.010 55.080 4.930 RESID 50 (E): CB 30.479 30.479 30.590 -0.112 RESID 50 (E): H 8.987 8.987 8.609 0.378 RESID 51 (V): N 121.237 121.237 126.139 -4.902 RESID 51 (V): HA 4.697 4.697 4.640 0.057 RESID 51 (V): CA 61.447 61.447 63.251 -1.804 RESID 51 (V): CB 39.068 39.068 32.635 6.433 RESID 51 (V): H 8.666 8.666 8.351 0.315 RESID 52 (E): N 127.902 127.902 129.874 -1.972 RESID 52 (E): HA 4.678 4.678 4.899 -0.221 RESID 52 (E): CA 53.653 53.653 52.693 0.960 RESID 52 (E): CB 31.635 31.635 32.308 -0.673 RESID 52 (E): H 9.288 9.288 8.114 1.174 RESID 54 (G): H 9.310 9.310 8.622 0.688 RESID 55 (R): N 118.579 118.579 121.332 -2.753 RESID 55 (R): HA 4.518 4.518 4.525 -0.007 RESID 55 (R): CA 58.203 58.203 55.890 2.313 RESID 55 (R): CB 33.244 33.244 33.351 -0.107 RESID 55 (R): H 8.808 8.808 7.900 0.908 RESID 56 (G): N 113.954 113.954 106.155 7.799 RESID 56 (G): CA 44.341 44.341 43.597 0.744 RESID 56 (G): H 7.784 7.784 7.501 0.283 RESID 57 (G): N 123.476 123.476 108.781 14.695 RESID 57 (G): CA 44.903 44.903 46.816 -1.913 RESID 57 (G): H 8.631 8.631 8.038 0.593 RESID 58 (K): N 114.286 114.286 119.640 -5.354 RESID 58 (K): HA 4.338 4.338 4.194 0.144 RESID 58 (K): CA 55.243 55.243 56.086 -0.843 RESID 58 (K): CB 32.503 32.503 31.424 1.079 RESID 58 (K): H 8.155 8.155 7.703 0.452 RESID 59 (G): N 107.822 107.822 107.237 0.585 RESID 59 (G): CA 44.348 44.348 44.923 -0.575 RESID 59 (G): H 7.284 7.284 7.731 -0.447 RESID 60 (P): HA 4.869 4.869 4.922 -0.053 RESID 60 (P): CA 63.185 63.185 62.768 0.417 RESID 60 (P): CB 32.891 32.891 31.340 1.551 RESID 61 (Q): N 125.734 125.734 124.169 1.565 RESID 61 (Q): HA 5.181 5.181 5.346 -0.165 RESID 61 (Q): CA 50.924 50.924 53.510 -2.586 RESID 61 (Q): CB 22.667 22.667 33.671 -11.004 RESID 61 (Q): H 8.814 8.814 8.151 0.663 RESID 62 (A): N 122.339 122.339 123.407 -1.068 RESID 62 (A): HA 5.051 5.051 4.757 0.294 RESID 62 (A): CA 51.065 51.065 51.472 -0.407 RESID 62 (A): CB 20.215 20.215 17.954 2.261 RESID 62 (A): H 8.976 8.976 8.805 0.171 RESID 63 (K): N 108.503 108.503 120.526 -12.023 RESID 63 (K): HA 4.616 4.616 4.029 0.587 RESID 63 (K): CA 53.434 53.434 58.400 -4.966 RESID 63 (K): H 9.213 9.213 8.216 0.997 RESID 64 (K): N 116.634 116.634 117.432 -0.798 RESID 64 (K): HA 4.132 4.132 4.535 -0.403 RESID 64 (K): CA 54.661 54.661 54.470 0.191 RESID 64 (K): CB 38.255 38.255 32.681 5.574 RESID 64 (K): H 9.294 9.294 7.482 1.812 RESID 65 (V): N 118.143 118.143 124.761 -6.618 RESID 65 (V): HA 4.648 4.648 4.671 -0.023 RESID 65 (V): CA 63.462 63.462 60.136 3.326 RESID 65 (V): CB 31.514 31.514 34.673 -3.159 RESID 65 (V): H 8.124 8.124 7.899 0.225 RESID 66 (R): N 120.977 120.977 125.000 -4.023 RESID 66 (R): HA 4.765 4.765 4.869 -0.104 RESID 66 (R): CA 59.673 59.673 53.926 5.747 RESID 66 (R): CB 31.738 31.738 34.083 -2.345 RESID 66 (R): H 9.062 9.062 8.603 0.459 RESID 67 (R): N 119.118 119.118 122.538 -3.420 RESID 67 (R): HA 4.627 4.627 4.284 0.343 RESID 67 (R): CA 59.469 59.469 56.528 2.941 RESID 67 (R): CB 33.863 33.863 30.921 2.942 RESID 67 (R): H 8.651 8.651 8.523 0.128 N HA C CA CB H RESID 3 (K): -14.959 0.661 ----- 4.638 -3.450 -1.045 RESID 4 (G): -2.438 ----- ----- 0.778 ----- 0.212 RESID 5 (T): 5.101 0.189 ----- -2.288 1.860 0.041 RESID 6 (V): 5.199 -0.736 ----- 4.236 -1.882 0.552 RESID 7 (K): -25.066 -0.018 ----- 0.002 0.722 0.545 RESID 8 (W): -5.225 -0.095 ----- -0.461 0.535 0.240 RESID 9 (F): -4.383 -0.874 ----- 2.135 1.076 0.660 RESID 10 (N): 2.137 0.217 ----- 0.107 -0.349 0.350 RESID 11 (A): -0.052 -0.091 ----- -0.351 -0.154 0.391 RESID 12 (E): -1.058 0.413 ----- -1.741 0.994 -0.248 RESID 13 (K): -1.656 -0.120 ----- 0.776 0.509 -0.290 RESID 14 (G): -1.975 ----- ----- 1.339 ----- -0.098 RESID 15 (Y): -4.315 -0.025 ----- 1.298 2.587 -0.833 RESID 16 (G): 0.233 ----- ----- -0.390 ----- -0.194 RESID 17 (F): -2.164 -0.296 ----- 1.098 2.211 -0.397 RESID 18 (I): 0.076 -0.233 ----- -0.269 1.200 1.647 RESID 19 (Q): 3.859 -0.665 ----- 6.199 0.653 0.480 RESID 20 (Q): ----- -0.100 ----- ----- ----- ----- RESID 21 (E): 4.255 0.519 ----- -1.494 1.141 0.287 RESID 22 (E): -1.961 0.395 ----- -4.292 ----- -0.395 RESID 23 (G): 1.385 ----- ----- 0.950 ----- -0.421 RESID 24 (P): ----- -0.566 ----- -5.291 1.288 ----- RESID 25 (D): 0.340 0.024 ----- 2.017 -0.400 -0.279 RESID 26 (V): 3.381 0.058 ----- 0.849 -0.785 1.522 RESID 27 (F): 3.328 -0.634 ----- 0.921 -0.105 0.184 RESID 28 (V): 1.004 -0.315 ----- -1.594 -1.242 -0.494 RESID 29 (H): 3.665 -0.565 ----- 0.494 -0.669 0.235 RESID 30 (F): 1.487 -0.631 ----- 0.602 -2.596 -0.965 RESID 31 (T): 7.877 -0.167 ----- -1.977 -6.275 -0.837 RESID 32 (A): 2.435 -0.220 ----- 1.092 0.028 0.257 RESID 33 (I): -0.014 0.022 ----- -0.616 -0.136 -0.021 RESID 34 (E): -1.460 -0.229 ----- -0.680 -0.959 0.732 RESID 35 (A): -6.264 0.001 ----- 2.059 -0.795 -0.568 RESID 36 (D): 0.681 -0.180 ----- 1.476 0.753 0.016 RESID 37 (G): 0.280 ----- ----- 0.332 ----- 0.626 RESID 38 (F): 1.768 -0.416 ----- 1.890 -1.238 -0.002 RESID 40 (T): ----- -0.592 ----- -4.378 -5.317 -0.388 RESID 41 (L): -2.388 0.003 ----- -0.803 1.815 -2.092 RESID 42 (N): -1.485 -0.002 ----- -0.003 2.590 -0.378 RESID 43 (E): -4.931 -0.344 ----- 0.187 -0.034 -0.344 RESID 44 (G): -1.713 ----- ----- 0.781 ----- 0.464 RESID 45 (E): -1.607 0.110 ----- 0.905 -0.888 -0.184 RESID 46 (H): 6.060 0.179 ----- 1.278 2.905 0.956 RESID 47 (V): 0.083 0.493 ----- -1.120 1.839 -0.471 RESID 48 (E): -9.599 -0.538 ----- 1.049 -6.303 0.528 RESID 49 (F): 0.099 0.055 ----- 0.095 -1.398 -0.215 RESID 50 (E): -13.118 0.541 ----- 4.930 -0.112 0.378 RESID 51 (V): -4.902 0.057 ----- -1.804 6.433 0.315 RESID 52 (E): -1.972 -0.221 ----- 0.960 -0.673 1.174 RESID 54 (G): ----- ----- ----- ----- ----- 0.688 RESID 55 (R): -2.753 -0.007 ----- 2.313 -0.107 0.908 RESID 56 (G): 7.799 ----- ----- 0.744 ----- 0.283 RESID 57 (G): 14.695 ----- ----- -1.913 ----- 0.593 RESID 58 (K): -5.354 0.144 ----- -0.843 1.079 0.452 RESID 59 (G): 0.585 ----- ----- -0.575 ----- -0.447 RESID 60 (P): ----- -0.053 ----- 0.417 1.551 ----- RESID 61 (Q): 1.565 -0.165 ----- -2.586 -11.004 0.663 RESID 62 (A): -1.068 0.294 ----- -0.407 2.261 0.171 RESID 63 (K): -12.023 0.587 ----- -4.966 ----- 0.997 RESID 64 (K): -0.798 -0.403 ----- 0.191 5.574 1.812 RESID 65 (V): -6.618 -0.023 ----- 3.326 -3.159 0.225 RESID 66 (R): -4.023 -0.104 ----- 5.747 -2.345 0.459 RESID 67 (R): -3.420 0.343 ----- 2.941 2.942 0.128 DATA CS_STAT_INFO N RMS: 5.949 ppm Count: 59 Average Difference: 1.179 +/- 5.881 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 74 Average Difference: -0.005 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.274 ppm Count: 62 Average Difference: -0.319 +/- 2.270 ppm DATA CS_STAT_INFO CB RMS: 2.844 ppm Count: 51 Average Difference: 0.126 +/- 2.870 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 61 Average Difference: -0.155 +/- 0.674 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 122.960 0.153 RESID 2 (K): HA 4.581 4.581 4.553 0.028 RESID 2 (K): CA 53.431 53.431 53.687 -0.256 RESID 2 (K): CB 33.967 33.967 35.881 -1.914 RESID 2 (K): H 8.631 8.631 8.235 0.396 RESID 3 (K): N 107.836 107.836 120.115 -12.279 RESID 3 (K): HA 5.439 5.439 4.777 0.662 RESID 3 (K): CA 59.908 59.908 55.230 4.678 RESID 3 (K): CB 31.588 31.588 35.652 -4.064 RESID 3 (K): H 7.628 7.628 8.484 -0.856 RESID 4 (G): N 108.617 108.617 110.488 -1.871 RESID 4 (G): CA 46.333 46.333 45.548 0.785 RESID 4 (G): H 8.906 8.906 8.631 0.275 RESID 5 (T): N 119.761 119.761 114.236 5.525 RESID 5 (T): HA 5.071 5.071 4.900 0.171 RESID 5 (T): CA 58.661 58.661 61.431 -2.770 RESID 5 (T): CB 71.890 71.890 70.174 1.716 RESID 5 (T): H 8.174 8.174 8.157 0.017 RESID 6 (V): N 126.750 126.750 121.514 5.236 RESID 6 (V): HA 3.528 3.528 4.260 -0.732 RESID 6 (V): CA 64.982 64.982 60.953 4.029 RESID 6 (V): CB 31.519 31.519 33.491 -1.972 RESID 6 (V): H 8.852 8.852 8.368 0.484 RESID 7 (K): N 105.153 105.153 130.285 -25.132 RESID 7 (K): HA 4.165 4.165 4.188 -0.023 RESID 7 (K): CA 58.873 58.873 58.995 -0.122 RESID 7 (K): CB 34.175 34.175 33.375 0.800 RESID 7 (K): H 9.168 9.168 8.438 0.730 RESID 8 (W): N 110.143 110.143 115.218 -5.075 RESID 8 (W): HA 4.581 4.581 4.697 -0.116 RESID 8 (W): CA 55.935 55.935 56.361 -0.426 RESID 8 (W): CB 30.650 30.650 30.019 0.631 RESID 8 (W): H 7.407 7.407 7.150 0.257 RESID 9 (F): N 120.125 120.125 124.512 -4.387 RESID 9 (F): HA 4.145 4.145 5.005 -0.860 RESID 9 (F): CA 59.379 59.379 57.038 2.341 RESID 9 (F): CB 42.214 42.214 41.467 0.747 RESID 9 (F): H 9.258 9.258 8.550 0.708 RESID 10 (N): N 127.516 127.516 125.483 2.033 RESID 10 (N): HA 4.942 4.942 4.810 0.132 RESID 10 (N): CA 51.906 51.906 51.950 -0.044 RESID 10 (N): CB 39.100 39.100 39.732 -0.632 RESID 10 (N): H 8.230 8.230 8.181 0.049 RESID 11 (A): N 129.268 129.268 128.862 0.406 RESID 11 (A): HA 4.233 4.233 4.342 -0.109 RESID 11 (A): CA 54.086 54.086 54.282 -0.196 RESID 11 (A): CB 18.747 18.747 19.027 -0.280 RESID 11 (A): H 9.091 9.091 8.648 0.443 RESID 12 (E): N 116.380 116.380 118.482 -2.102 RESID 12 (E): HA 4.476 4.476 4.032 0.444 RESID 12 (E): CA 56.706 56.706 58.795 -2.089 RESID 12 (E): CB 30.691 30.691 29.275 1.416 RESID 12 (E): H 7.987 7.987 8.578 -0.591 RESID 13 (K): N 114.392 114.392 115.395 -1.003 RESID 13 (K): HA 4.274 4.274 4.390 -0.116 RESID 13 (K): CA 56.386 56.386 56.120 0.266 RESID 13 (K): CB 34.559 34.559 34.008 0.551 RESID 13 (K): H 7.309 7.309 7.978 -0.669 RESID 14 (G): N 105.948 105.948 108.271 -2.323 RESID 14 (G): CA 46.658 46.658 45.139 1.518 RESID 14 (G): H 8.278 8.278 8.214 0.064 RESID 15 (Y): N 111.785 111.785 116.153 -4.368 RESID 15 (Y): HA 4.934 4.934 4.932 0.002 RESID 15 (Y): CA 55.327 55.327 54.142 1.185 RESID 15 (Y): CB 42.372 42.372 39.695 2.677 RESID 15 (Y): H 6.569 6.569 7.791 -1.222 RESID 16 (G): N 105.418 105.418 105.334 0.084 RESID 16 (G): CA 44.883 44.883 45.352 -0.469 RESID 16 (G): H 7.830 7.830 7.999 -0.169 RESID 17 (F): N 114.432 114.432 116.560 -2.128 RESID 17 (F): HA 5.035 5.035 5.381 -0.346 RESID 17 (F): CA 56.843 56.843 56.057 0.786 RESID 17 (F): CB 45.454 45.454 43.648 1.806 RESID 17 (F): H 7.454 7.454 7.859 -0.405 RESID 18 (I): N 121.518 121.518 121.145 0.373 RESID 18 (I): HA 4.129 4.129 4.342 -0.213 RESID 18 (I): CA 59.659 59.659 59.996 -0.337 RESID 18 (I): CB 42.158 42.158 41.099 1.059 RESID 18 (I): H 9.396 9.396 7.784 1.612 RESID 19 (Q): N 126.502 126.502 123.488 3.014 RESID 19 (Q): HA 4.167 4.167 4.757 -0.590 RESID 19 (Q): CA 59.693 59.693 53.477 6.216 RESID 19 (Q): CB 30.170 30.170 29.331 0.839 RESID 19 (Q): H 9.361 9.361 8.857 0.504 RESID 20 (Q): HA 4.717 4.717 4.746 -0.029 RESID 21 (E): N 122.894 122.894 119.050 3.844 RESID 21 (E): HA 4.630 4.630 4.109 0.521 RESID 21 (E): CA 56.686 56.686 57.993 -1.307 RESID 21 (E): CB 30.680 30.680 29.081 1.599 RESID 21 (E): H 9.160 9.160 8.883 0.277 RESID 22 (E): N 117.061 117.061 120.208 -3.147 RESID 22 (E): HA 4.543 4.543 4.137 0.406 RESID 22 (E): CA 53.828 53.828 57.605 -3.777 RESID 22 (E): H 7.926 7.926 8.288 -0.362 RESID 23 (G): N 107.682 107.682 106.287 1.395 RESID 23 (G): CA 45.988 45.988 45.120 0.868 RESID 23 (G): H 7.729 7.729 8.154 -0.425 RESID 24 (P): HA 4.137 4.137 4.703 -0.566 RESID 24 (P): CA 57.122 57.122 62.367 -5.245 RESID 24 (P): CB 33.407 33.407 32.143 1.264 RESID 25 (D): N 118.596 118.596 118.376 0.220 RESID 25 (D): HA 4.790 4.790 4.997 -0.207 RESID 25 (D): CA 55.450 55.450 53.020 2.429 RESID 25 (D): CB 41.367 41.367 41.736 -0.369 RESID 25 (D): H 8.072 8.072 8.373 -0.301 RESID 26 (V): N 120.823 120.823 116.102 4.721 RESID 26 (V): HA 4.301 4.301 4.235 0.066 RESID 26 (V): CA 60.962 60.962 61.085 -0.123 RESID 26 (V): CB 34.708 34.708 36.081 -1.373 RESID 26 (V): H 9.284 9.284 7.602 1.682 RESID 27 (F): N 130.612 130.612 126.931 3.681 RESID 27 (F): HA 3.414 3.414 4.046 -0.632 RESID 27 (F): CA 58.799 58.799 56.709 2.090 RESID 27 (F): CB 40.113 40.113 39.915 0.198 RESID 27 (F): H 8.424 8.424 8.277 0.147 RESID 28 (V): N 124.051 124.051 123.049 1.002 RESID 28 (V): HA 4.363 4.363 4.637 -0.274 RESID 28 (V): CA 57.827 57.827 58.934 -1.107 RESID 28 (V): CB 34.377 34.377 35.745 -1.368 RESID 28 (V): H 7.451 7.451 7.929 -0.478 RESID 29 (H): N 127.054 127.054 123.044 4.010 RESID 29 (H): HA 4.588 4.588 5.119 -0.531 RESID 29 (H): CA 55.827 55.827 55.398 0.429 RESID 29 (H): CB 33.640 33.640 33.858 -0.218 RESID 29 (H): H 8.538 8.538 8.172 0.366 RESID 30 (F): N 122.786 122.786 121.892 0.894 RESID 30 (F): HA 3.918 3.918 4.570 -0.652 RESID 30 (F): CA 59.878 59.878 59.888 -0.010 RESID 30 (F): CB 36.370 36.370 38.738 -2.368 RESID 30 (F): H 8.075 8.075 9.286 -1.211 RESID 31 (T): N 116.432 116.432 111.816 4.616 RESID 31 (T): HA 3.654 3.654 3.819 -0.165 RESID 31 (T): CA 60.134 60.134 62.016 -1.882 RESID 31 (T): CB 62.685 62.685 68.022 -5.337 RESID 31 (T): H 6.996 6.996 8.058 -1.062 RESID 32 (A): N 124.577 124.577 121.795 2.782 RESID 32 (A): HA 4.393 4.393 4.692 -0.299 RESID 32 (A): CA 52.621 52.621 51.154 1.467 RESID 32 (A): CB 21.069 21.069 21.068 0.001 RESID 32 (A): H 7.955 7.955 7.884 0.071 RESID 33 (I): N 121.037 121.037 120.359 0.678 RESID 33 (I): HA 3.885 3.885 4.131 -0.246 RESID 33 (I): CA 62.796 62.796 61.631 1.165 RESID 33 (I): CB 37.821 37.821 38.665 -0.844 RESID 33 (I): H 7.660 7.660 7.283 0.377 RESID 34 (E): N 127.241 127.241 128.616 -1.375 RESID 34 (E): HA 4.305 4.305 4.552 -0.247 RESID 34 (E): CA 54.822 54.822 55.362 -0.540 RESID 34 (E): CB 28.145 28.145 29.295 -1.150 RESID 34 (E): H 8.910 8.910 8.256 0.654 RESID 35 (A): N 120.119 120.119 126.827 -6.708 RESID 35 (A): HA 4.623 4.623 4.568 0.055 RESID 35 (A): CA 53.525 53.525 51.035 2.490 RESID 35 (A): CB 20.402 20.402 20.926 -0.524 RESID 35 (A): H 7.462 7.462 8.180 -0.718 RESID 36 (D): N 122.296 122.296 121.681 0.615 RESID 36 (D): HA 4.582 4.582 4.710 -0.128 RESID 36 (D): CA 54.932 54.932 53.648 1.284 RESID 36 (D): CB 41.105 41.105 39.686 1.419 RESID 36 (D): H 8.570 8.570 8.446 0.124 RESID 37 (G): N 109.695 109.695 107.747 1.948 RESID 37 (G): CA 44.566 44.566 44.388 0.178 RESID 37 (G): H 8.330 8.330 7.579 0.751 RESID 38 (F): N 123.422 123.422 121.914 1.508 RESID 38 (F): HA 4.046 4.046 4.404 -0.358 RESID 38 (F): CA 59.880 59.880 58.898 0.982 RESID 38 (F): CB 38.434 38.434 39.356 -0.923 RESID 38 (F): H 8.351 8.351 8.348 0.003 RESID 40 (T): HA 3.777 3.777 4.396 -0.619 RESID 40 (T): CA 56.809 56.809 60.745 -3.936 RESID 40 (T): CB 64.518 64.518 70.497 -5.979 RESID 40 (T): H 7.802 7.802 8.221 -0.419 RESID 41 (L): N 118.152 118.152 119.514 -1.362 RESID 41 (L): HA 4.431 4.431 4.325 0.106 RESID 41 (L): CA 52.594 52.594 53.603 -1.009 RESID 41 (L): CB 46.718 46.718 43.912 2.806 RESID 41 (L): H 5.742 5.742 7.307 -1.565 RESID 42 (N): N 118.219 118.219 119.167 -0.948 RESID 42 (N): HA 4.944 4.944 4.917 0.027 RESID 42 (N): CA 52.316 52.316 52.099 0.217 RESID 42 (N): CB 43.392 43.392 40.758 2.634 RESID 42 (N): H 8.192 8.192 8.586 -0.394 RESID 43 (E): N 121.201 121.201 125.097 -3.896 RESID 43 (E): HA 3.557 3.557 3.969 -0.412 RESID 43 (E): CA 58.368 58.368 58.248 0.120 RESID 43 (E): CB 29.362 29.362 29.592 -0.230 RESID 43 (E): H 8.686 8.686 9.008 -0.322 RESID 44 (G): N 114.085 114.085 115.759 -1.674 RESID 44 (G): CA 45.262 45.262 44.546 0.716 RESID 44 (G): H 9.050 9.050 8.633 0.417 RESID 45 (E): N 121.062 121.062 122.568 -1.506 RESID 45 (E): HA 4.169 4.169 4.100 0.069 RESID 45 (E): CA 56.376 56.376 55.296 1.080 RESID 45 (E): CB 30.262 30.262 31.282 -1.020 RESID 45 (E): H 7.732 7.732 7.918 -0.186 RESID 46 (H): N 126.237 126.237 120.175 6.062 RESID 46 (H): HA 5.019 5.019 4.841 0.178 RESID 46 (H): CA 56.638 56.638 55.320 1.318 RESID 46 (H): CB 33.163 33.163 30.313 2.850 RESID 46 (H): H 8.779 8.779 7.865 0.914 RESID 47 (V): N 115.625 115.625 115.598 0.027 RESID 47 (V): HA 5.353 5.353 4.846 0.507 RESID 47 (V): CA 58.866 58.866 60.010 -1.144 RESID 47 (V): CB 37.051 37.051 35.226 1.825 RESID 47 (V): H 8.542 8.542 8.980 -0.438 RESID 48 (E): N 114.841 114.841 124.567 -9.726 RESID 48 (E): HA 4.638 4.638 5.101 -0.463 RESID 48 (E): CA 55.993 55.993 55.081 0.912 RESID 48 (E): CB 26.162 26.162 32.445 -6.283 RESID 48 (E): H 9.064 9.064 8.536 0.528 RESID 49 (F): N 117.577 117.577 117.309 0.268 RESID 49 (F): HA 5.225 5.225 5.127 0.098 RESID 49 (F): CA 56.659 56.659 56.692 -0.033 RESID 49 (F): CB 40.430 40.430 41.868 -1.438 RESID 49 (F): H 8.625 8.625 8.972 -0.347 RESID 50 (E): N 110.691 110.691 124.059 -13.368 RESID 50 (E): HA 5.059 5.059 4.570 0.489 RESID 50 (E): CA 60.010 60.010 54.967 5.043 RESID 50 (E): CB 30.479 30.479 30.606 -0.127 RESID 50 (E): H 8.987 8.987 8.325 0.662 RESID 51 (V): N 121.237 121.237 121.354 -0.117 RESID 51 (V): HA 4.697 4.697 4.873 -0.176 RESID 51 (V): CA 61.447 61.447 62.599 -1.152 RESID 51 (V): CB 39.068 39.068 32.425 6.643 RESID 51 (V): H 8.666 8.666 8.242 0.424 RESID 52 (E): N 127.902 127.902 127.935 -0.033 RESID 52 (E): HA 4.678 4.678 4.820 -0.142 RESID 52 (E): CA 53.653 53.653 52.828 0.825 RESID 52 (E): CB 31.635 31.635 32.090 -0.455 RESID 52 (E): H 9.288 9.288 8.170 1.118 RESID 54 (G): H 9.310 9.310 8.719 0.591 RESID 55 (R): N 118.579 118.579 121.513 -2.934 RESID 55 (R): HA 4.518 4.518 4.555 -0.037 RESID 55 (R): CA 58.203 58.203 55.604 2.599 RESID 55 (R): CB 33.244 33.244 33.006 0.238 RESID 55 (R): H 8.808 8.808 8.058 0.750 RESID 56 (G): N 113.954 113.954 106.773 7.181 RESID 56 (G): CA 44.341 44.341 43.950 0.391 RESID 56 (G): H 7.784 7.784 7.646 0.138 RESID 57 (G): N 123.476 123.476 108.632 14.844 RESID 57 (G): CA 44.903 44.903 47.324 -2.421 RESID 57 (G): H 8.631 8.631 8.517 0.114 RESID 58 (K): N 114.286 114.286 119.830 -5.544 RESID 58 (K): HA 4.338 4.338 4.275 0.063 RESID 58 (K): CA 55.243 55.243 56.115 -0.872 RESID 58 (K): CB 32.503 32.503 32.395 0.108 RESID 58 (K): H 8.155 8.155 7.604 0.551 RESID 59 (G): N 107.822 107.822 107.732 0.090 RESID 59 (G): CA 44.348 44.348 44.876 -0.528 RESID 59 (G): H 7.284 7.284 7.776 -0.492 RESID 60 (P): HA 4.869 4.869 4.935 -0.066 RESID 60 (P): CA 63.185 63.185 62.717 0.468 RESID 60 (P): CB 32.891 32.891 31.329 1.562 RESID 61 (Q): N 125.734 125.734 124.243 1.491 RESID 61 (Q): HA 5.181 5.181 5.292 -0.111 RESID 61 (Q): CA 50.924 50.924 53.498 -2.574 RESID 61 (Q): CB 22.667 22.667 33.329 -10.662 RESID 61 (Q): H 8.814 8.814 8.094 0.720 RESID 62 (A): N 122.339 122.339 124.340 -2.001 RESID 62 (A): HA 5.051 5.051 4.572 0.479 RESID 62 (A): CA 51.065 51.065 51.743 -0.678 RESID 62 (A): CB 20.215 20.215 17.732 2.483 RESID 62 (A): H 8.976 8.976 8.922 0.054 RESID 63 (K): N 108.503 108.503 120.034 -11.531 RESID 63 (K): HA 4.616 4.616 3.970 0.646 RESID 63 (K): CA 53.434 53.434 58.709 -5.275 RESID 63 (K): H 9.213 9.213 8.030 1.183 RESID 64 (K): N 116.634 116.634 117.642 -1.008 RESID 64 (K): HA 4.132 4.132 4.508 -0.376 RESID 64 (K): CA 54.661 54.661 54.871 -0.210 RESID 64 (K): CB 38.255 38.255 33.034 5.221 RESID 64 (K): H 9.294 9.294 7.456 1.838 RESID 65 (V): N 118.143 118.143 125.120 -6.977 RESID 65 (V): HA 4.648 4.648 4.638 0.010 RESID 65 (V): CA 63.462 63.462 60.201 3.261 RESID 65 (V): CB 31.514 31.514 34.917 -3.403 RESID 65 (V): H 8.124 8.124 8.116 0.008 RESID 66 (R): N 120.977 120.977 124.321 -3.344 RESID 66 (R): HA 4.765 4.765 5.046 -0.281 RESID 66 (R): CA 59.673 59.673 53.898 5.775 RESID 66 (R): CB 31.738 31.738 34.353 -2.615 RESID 66 (R): H 9.062 9.062 8.768 0.294 RESID 67 (R): N 119.118 119.118 123.297 -4.179 RESID 67 (R): HA 4.627 4.627 4.315 0.312 RESID 67 (R): CA 59.469 59.469 56.274 3.195 RESID 67 (R): CB 33.863 33.863 30.969 2.894 RESID 67 (R): H 8.651 8.651 8.662 -0.011 N HA C CA CB H RESID 3 (K): -12.279 0.662 ----- 4.678 -4.064 -0.856 RESID 4 (G): -1.871 ----- ----- 0.785 ----- 0.275 RESID 5 (T): 5.525 0.171 ----- -2.770 1.716 0.017 RESID 6 (V): 5.236 -0.732 ----- 4.029 -1.972 0.484 RESID 7 (K): -25.132 -0.023 ----- -0.122 0.800 0.730 RESID 8 (W): -5.075 -0.116 ----- -0.426 0.631 0.257 RESID 9 (F): -4.387 -0.860 ----- 2.341 0.747 0.708 RESID 10 (N): 2.033 0.132 ----- -0.044 -0.632 0.049 RESID 11 (A): 0.406 -0.109 ----- -0.196 -0.280 0.443 RESID 12 (E): -2.102 0.444 ----- -2.089 1.416 -0.591 RESID 13 (K): -1.003 -0.116 ----- 0.266 0.551 -0.669 RESID 14 (G): -2.323 ----- ----- 1.518 ----- 0.064 RESID 15 (Y): -4.368 0.002 ----- 1.185 2.677 -1.222 RESID 16 (G): 0.084 ----- ----- -0.469 ----- -0.169 RESID 17 (F): -2.128 -0.346 ----- 0.786 1.806 -0.405 RESID 18 (I): 0.373 -0.213 ----- -0.337 1.059 1.612 RESID 19 (Q): 3.014 -0.590 ----- 6.216 0.839 0.504 RESID 20 (Q): ----- -0.029 ----- ----- ----- ----- RESID 21 (E): 3.844 0.521 ----- -1.307 1.599 0.277 RESID 22 (E): -3.147 0.406 ----- -3.777 ----- -0.362 RESID 23 (G): 1.395 ----- ----- 0.868 ----- -0.425 RESID 24 (P): ----- -0.566 ----- -5.245 1.264 ----- RESID 25 (D): 0.220 -0.207 ----- 2.429 -0.369 -0.301 RESID 26 (V): 4.721 0.066 ----- -0.123 -1.373 1.682 RESID 27 (F): 3.681 -0.632 ----- 2.090 0.198 0.147 RESID 28 (V): 1.002 -0.274 ----- -1.107 -1.368 -0.478 RESID 29 (H): 4.010 -0.531 ----- 0.429 -0.218 0.366 RESID 30 (F): 0.894 -0.652 ----- -0.010 -2.368 -1.211 RESID 31 (T): 4.616 -0.165 ----- -1.882 -5.337 -1.062 RESID 32 (A): 2.782 -0.299 ----- 1.467 0.001 0.071 RESID 33 (I): 0.678 -0.246 ----- 1.165 -0.844 0.377 RESID 34 (E): -1.375 -0.247 ----- -0.540 -1.150 0.654 RESID 35 (A): -6.708 0.055 ----- 2.490 -0.524 -0.718 RESID 36 (D): 0.615 -0.128 ----- 1.284 1.419 0.124 RESID 37 (G): 1.948 ----- ----- 0.178 ----- 0.751 RESID 38 (F): 1.508 -0.358 ----- 0.982 -0.923 0.003 RESID 40 (T): ----- -0.619 ----- -3.936 -5.979 -0.419 RESID 41 (L): -1.362 0.106 ----- -1.009 2.806 -1.565 RESID 42 (N): -0.948 0.027 ----- 0.217 2.634 -0.394 RESID 43 (E): -3.896 -0.412 ----- 0.120 -0.230 -0.322 RESID 44 (G): -1.674 ----- ----- 0.716 ----- 0.417 RESID 45 (E): -1.506 0.069 ----- 1.080 -1.020 -0.186 RESID 46 (H): 6.062 0.178 ----- 1.318 2.850 0.914 RESID 47 (V): 0.027 0.507 ----- -1.144 1.825 -0.438 RESID 48 (E): -9.726 -0.463 ----- 0.912 -6.283 0.528 RESID 49 (F): 0.268 0.098 ----- -0.033 -1.438 -0.347 RESID 50 (E): -13.368 0.489 ----- 5.043 -0.127 0.662 RESID 51 (V): -0.117 -0.176 ----- -1.152 6.643 0.424 RESID 52 (E): -0.033 -0.142 ----- 0.825 -0.455 1.118 RESID 54 (G): ----- ----- ----- ----- ----- 0.591 RESID 55 (R): -2.934 -0.037 ----- 2.599 0.238 0.750 RESID 56 (G): 7.181 ----- ----- 0.391 ----- 0.138 RESID 57 (G): 14.844 ----- ----- -2.421 ----- 0.114 RESID 58 (K): -5.544 0.063 ----- -0.872 0.108 0.551 RESID 59 (G): 0.090 ----- ----- -0.528 ----- -0.492 RESID 60 (P): ----- -0.066 ----- 0.468 1.562 ----- RESID 61 (Q): 1.491 -0.111 ----- -2.574 -10.662 0.720 RESID 62 (A): -2.001 0.479 ----- -0.678 2.483 0.054 RESID 63 (K): -11.531 0.646 ----- -5.275 ----- 1.183 RESID 64 (K): -1.008 -0.376 ----- -0.210 5.221 1.838 RESID 65 (V): -6.977 0.010 ----- 3.261 -3.403 0.008 RESID 66 (R): -3.344 -0.281 ----- 5.775 -2.615 0.294 RESID 67 (R): -4.179 0.312 ----- 3.195 2.894 -0.011 DATA CS_STAT_INFO N RMS: 5.767 ppm Count: 59 Average Difference: 1.074 +/- 5.714 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 74 Average Difference: 0.007 +/- 0.498 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.289 ppm Count: 62 Average Difference: -0.332 +/- 2.283 ppm DATA CS_STAT_INFO CB RMS: 2.858 ppm Count: 51 Average Difference: 0.187 +/- 2.880 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 61 Average Difference: -0.125 +/- 0.684 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 122.729 0.384 RESID 2 (K): HA 4.581 4.581 4.604 -0.023 RESID 2 (K): CA 53.431 53.431 53.600 -0.169 RESID 2 (K): CB 33.967 33.967 35.846 -1.879 RESID 2 (K): H 8.631 8.631 8.353 0.278 RESID 3 (K): N 107.836 107.836 119.838 -12.002 RESID 3 (K): HA 5.439 5.439 4.580 0.859 RESID 3 (K): CA 59.908 59.908 55.356 4.552 RESID 3 (K): CB 31.588 31.588 35.219 -3.631 RESID 3 (K): H 7.628 7.628 8.485 -0.857 RESID 4 (G): N 108.617 108.617 110.531 -1.914 RESID 4 (G): CA 46.333 46.333 45.599 0.734 RESID 4 (G): H 8.906 8.906 8.651 0.255 RESID 5 (T): N 119.761 119.761 114.586 5.175 RESID 5 (T): HA 5.071 5.071 5.047 0.024 RESID 5 (T): CA 58.661 58.661 60.290 -1.629 RESID 5 (T): CB 71.890 71.890 70.213 1.677 RESID 5 (T): H 8.174 8.174 8.102 0.072 RESID 6 (V): N 126.750 126.750 121.773 4.977 RESID 6 (V): HA 3.528 3.528 4.319 -0.791 RESID 6 (V): CA 64.982 64.982 60.770 4.212 RESID 6 (V): CB 31.519 31.519 33.582 -2.063 RESID 6 (V): H 8.852 8.852 8.193 0.659 RESID 7 (K): N 105.153 105.153 129.571 -24.418 RESID 7 (K): HA 4.165 4.165 4.303 -0.138 RESID 7 (K): CA 58.873 58.873 58.960 -0.087 RESID 7 (K): CB 34.175 34.175 34.195 -0.020 RESID 7 (K): H 9.168 9.168 8.542 0.626 RESID 8 (W): N 110.143 110.143 116.449 -6.306 RESID 8 (W): HA 4.581 4.581 4.780 -0.199 RESID 8 (W): CA 55.935 55.935 56.620 -0.685 RESID 8 (W): CB 30.650 30.650 30.344 0.306 RESID 8 (W): H 7.407 7.407 7.164 0.243 RESID 9 (F): N 120.125 120.125 125.120 -4.995 RESID 9 (F): HA 4.145 4.145 5.049 -0.904 RESID 9 (F): CA 59.379 59.379 57.050 2.329 RESID 9 (F): CB 42.214 42.214 41.357 0.857 RESID 9 (F): H 9.258 9.258 8.670 0.588 RESID 10 (N): N 127.516 127.516 125.743 1.773 RESID 10 (N): HA 4.942 4.942 4.583 0.359 RESID 10 (N): CA 51.906 51.906 51.686 0.220 RESID 10 (N): CB 39.100 39.100 38.466 0.634 RESID 10 (N): H 8.230 8.230 7.944 0.286 RESID 11 (A): N 129.268 129.268 129.572 -0.304 RESID 11 (A): HA 4.233 4.233 4.128 0.105 RESID 11 (A): CA 54.086 54.086 53.960 0.126 RESID 11 (A): CB 18.747 18.747 18.921 -0.174 RESID 11 (A): H 9.091 9.091 8.586 0.505 RESID 12 (E): N 116.380 116.380 118.703 -2.323 RESID 12 (E): HA 4.476 4.476 4.015 0.461 RESID 12 (E): CA 56.706 56.706 58.415 -1.709 RESID 12 (E): CB 30.691 30.691 29.541 1.151 RESID 12 (E): H 7.987 7.987 8.331 -0.344 RESID 13 (K): N 114.392 114.392 115.797 -1.405 RESID 13 (K): HA 4.274 4.274 4.420 -0.146 RESID 13 (K): CA 56.386 56.386 55.804 0.582 RESID 13 (K): CB 34.559 34.559 34.194 0.365 RESID 13 (K): H 7.309 7.309 7.434 -0.125 RESID 14 (G): N 105.948 105.948 108.067 -2.119 RESID 14 (G): CA 46.658 46.658 45.018 1.640 RESID 14 (G): H 8.278 8.278 8.092 0.186 RESID 15 (Y): N 111.785 111.785 115.625 -3.840 RESID 15 (Y): HA 4.934 4.934 5.051 -0.117 RESID 15 (Y): CA 55.327 55.327 54.565 0.762 RESID 15 (Y): CB 42.372 42.372 40.158 2.214 RESID 15 (Y): H 6.569 6.569 7.312 -0.743 RESID 16 (G): N 105.418 105.418 105.461 -0.043 RESID 16 (G): CA 44.883 44.883 45.400 -0.517 RESID 16 (G): H 7.830 7.830 8.332 -0.502 RESID 17 (F): N 114.432 114.432 117.400 -2.968 RESID 17 (F): HA 5.035 5.035 5.426 -0.391 RESID 17 (F): CA 56.843 56.843 55.874 0.969 RESID 17 (F): CB 45.454 45.454 43.127 2.327 RESID 17 (F): H 7.454 7.454 7.776 -0.322 RESID 18 (I): N 121.518 121.518 121.813 -0.295 RESID 18 (I): HA 4.129 4.129 4.505 -0.376 RESID 18 (I): CA 59.659 59.659 59.593 0.066 RESID 18 (I): CB 42.158 42.158 41.462 0.696 RESID 18 (I): H 9.396 9.396 7.812 1.584 RESID 19 (Q): N 126.502 126.502 122.123 4.379 RESID 19 (Q): HA 4.167 4.167 4.842 -0.675 RESID 19 (Q): CA 59.693 59.693 53.888 5.805 RESID 19 (Q): CB 30.170 30.170 30.680 -0.510 RESID 19 (Q): H 9.361 9.361 9.021 0.340 RESID 20 (Q): HA 4.717 4.717 4.770 -0.053 RESID 21 (E): N 122.894 122.894 119.168 3.726 RESID 21 (E): HA 4.630 4.630 4.340 0.290 RESID 21 (E): CA 56.686 56.686 58.116 -1.430 RESID 21 (E): CB 30.680 30.680 30.160 0.520 RESID 21 (E): H 9.160 9.160 8.972 0.188 RESID 22 (E): N 117.061 117.061 118.819 -1.758 RESID 22 (E): HA 4.543 4.543 4.549 -0.006 RESID 22 (E): CA 53.828 53.828 56.162 -2.334 RESID 22 (E): H 7.926 7.926 8.131 -0.205 RESID 23 (G): N 107.682 107.682 109.958 -2.276 RESID 23 (G): CA 45.988 45.988 44.284 1.704 RESID 23 (G): H 7.729 7.729 8.356 -0.627 RESID 24 (P): HA 4.137 4.137 4.661 -0.524 RESID 24 (P): CA 57.122 57.122 62.515 -5.393 RESID 24 (P): CB 33.407 33.407 32.508 0.899 RESID 25 (D): N 118.596 118.596 116.520 2.076 RESID 25 (D): HA 4.790 4.790 4.334 0.456 RESID 25 (D): CA 55.450 55.450 55.387 0.063 RESID 25 (D): CB 41.367 41.367 39.995 1.372 RESID 25 (D): H 8.072 8.072 8.557 -0.485 RESID 26 (V): N 120.823 120.823 119.591 1.232 RESID 26 (V): HA 4.301 4.301 4.195 0.106 RESID 26 (V): CA 60.962 60.962 59.096 1.866 RESID 26 (V): CB 34.708 34.708 34.957 -0.249 RESID 26 (V): H 9.284 9.284 7.972 1.312 RESID 27 (F): N 130.612 130.612 128.125 2.487 RESID 27 (F): HA 3.414 3.414 3.819 -0.405 RESID 27 (F): CA 58.799 58.799 58.448 0.351 RESID 27 (F): CB 40.113 40.113 39.407 0.706 RESID 27 (F): H 8.424 8.424 8.089 0.335 RESID 28 (V): N 124.051 124.051 122.779 1.272 RESID 28 (V): HA 4.363 4.363 4.721 -0.358 RESID 28 (V): CA 57.827 57.827 59.158 -1.331 RESID 28 (V): CB 34.377 34.377 35.934 -1.557 RESID 28 (V): H 7.451 7.451 7.918 -0.467 RESID 29 (H): N 127.054 127.054 123.104 3.950 RESID 29 (H): HA 4.588 4.588 5.235 -0.647 RESID 29 (H): CA 55.827 55.827 55.323 0.504 RESID 29 (H): CB 33.640 33.640 33.992 -0.352 RESID 29 (H): H 8.538 8.538 8.258 0.280 RESID 30 (F): N 122.786 122.786 120.783 2.003 RESID 30 (F): HA 3.918 3.918 4.506 -0.588 RESID 30 (F): CA 59.878 59.878 60.415 -0.537 RESID 30 (F): CB 36.370 36.370 38.998 -2.628 RESID 30 (F): H 8.075 8.075 9.161 -1.086 RESID 31 (T): N 116.432 116.432 112.087 4.345 RESID 31 (T): HA 3.654 3.654 3.862 -0.208 RESID 31 (T): CA 60.134 60.134 62.919 -2.785 RESID 31 (T): CB 62.685 62.685 68.139 -5.454 RESID 31 (T): H 6.996 6.996 8.035 -1.039 RESID 32 (A): N 124.577 124.577 122.835 1.742 RESID 32 (A): HA 4.393 4.393 4.673 -0.280 RESID 32 (A): CA 52.621 52.621 51.529 1.092 RESID 32 (A): CB 21.069 21.069 21.509 -0.440 RESID 32 (A): H 7.955 7.955 7.945 0.010 RESID 33 (I): N 121.037 121.037 120.234 0.803 RESID 33 (I): HA 3.885 3.885 4.097 -0.212 RESID 33 (I): CA 62.796 62.796 61.716 1.080 RESID 33 (I): CB 37.821 37.821 38.952 -1.131 RESID 33 (I): H 7.660 7.660 7.424 0.236 RESID 34 (E): N 127.241 127.241 127.907 -0.666 RESID 34 (E): HA 4.305 4.305 4.595 -0.290 RESID 34 (E): CA 54.822 54.822 55.215 -0.393 RESID 34 (E): CB 28.145 28.145 29.259 -1.114 RESID 34 (E): H 8.910 8.910 8.298 0.612 RESID 35 (A): N 120.119 120.119 124.761 -4.642 RESID 35 (A): HA 4.623 4.623 4.566 0.057 RESID 35 (A): CA 53.525 53.525 50.906 2.619 RESID 35 (A): CB 20.402 20.402 21.035 -0.633 RESID 35 (A): H 7.462 7.462 7.854 -0.392 RESID 36 (D): N 122.296 122.296 121.544 0.752 RESID 36 (D): HA 4.582 4.582 4.783 -0.201 RESID 36 (D): CA 54.932 54.932 53.947 0.985 RESID 36 (D): CB 41.105 41.105 40.176 0.929 RESID 36 (D): H 8.570 8.570 8.668 -0.098 RESID 37 (G): N 109.695 109.695 109.378 0.317 RESID 37 (G): CA 44.566 44.566 44.432 0.134 RESID 37 (G): H 8.330 8.330 8.021 0.309 RESID 38 (F): N 123.422 123.422 125.231 -1.809 RESID 38 (F): HA 4.046 4.046 4.479 -0.433 RESID 38 (F): CA 59.880 59.880 58.092 1.788 RESID 38 (F): CB 38.434 38.434 38.303 0.131 RESID 38 (F): H 8.351 8.351 8.063 0.288 RESID 40 (T): HA 3.777 3.777 4.353 -0.576 RESID 40 (T): CA 56.809 56.809 61.314 -4.505 RESID 40 (T): CB 64.518 64.518 71.115 -6.596 RESID 40 (T): H 7.802 7.802 7.648 0.154 RESID 41 (L): N 118.152 118.152 121.899 -3.747 RESID 41 (L): HA 4.431 4.431 4.421 0.010 RESID 41 (L): CA 52.594 52.594 53.712 -1.118 RESID 41 (L): CB 46.718 46.718 44.360 2.358 RESID 41 (L): H 5.742 5.742 7.422 -1.680 RESID 42 (N): N 118.219 118.219 118.019 0.200 RESID 42 (N): HA 4.944 4.944 4.866 0.078 RESID 42 (N): CA 52.316 52.316 52.134 0.182 RESID 42 (N): CB 43.392 43.392 40.468 2.924 RESID 42 (N): H 8.192 8.192 8.469 -0.277 RESID 43 (E): N 121.201 121.201 125.942 -4.741 RESID 43 (E): HA 3.557 3.557 3.886 -0.329 RESID 43 (E): CA 58.368 58.368 58.291 0.077 RESID 43 (E): CB 29.362 29.362 29.612 -0.250 RESID 43 (E): H 8.686 8.686 9.016 -0.330 RESID 44 (G): N 114.085 114.085 115.707 -1.622 RESID 44 (G): CA 45.262 45.262 44.625 0.637 RESID 44 (G): H 9.050 9.050 8.713 0.337 RESID 45 (E): N 121.062 121.062 122.113 -1.051 RESID 45 (E): HA 4.169 4.169 4.115 0.054 RESID 45 (E): CA 56.376 56.376 55.032 1.344 RESID 45 (E): CB 30.262 30.262 31.461 -1.199 RESID 45 (E): H 7.732 7.732 7.889 -0.157 RESID 46 (H): N 126.237 126.237 119.709 6.528 RESID 46 (H): HA 5.019 5.019 4.868 0.151 RESID 46 (H): CA 56.638 56.638 55.052 1.586 RESID 46 (H): CB 33.163 33.163 30.347 2.816 RESID 46 (H): H 8.779 8.779 7.793 0.986 RESID 47 (V): N 115.625 115.625 115.422 0.203 RESID 47 (V): HA 5.353 5.353 4.800 0.553 RESID 47 (V): CA 58.866 58.866 60.570 -1.704 RESID 47 (V): CB 37.051 37.051 35.650 1.401 RESID 47 (V): H 8.542 8.542 8.983 -0.441 RESID 48 (E): N 114.841 114.841 124.234 -9.393 RESID 48 (E): HA 4.638 4.638 5.121 -0.483 RESID 48 (E): CA 55.993 55.993 55.193 0.800 RESID 48 (E): CB 26.162 26.162 32.538 -6.376 RESID 48 (E): H 9.064 9.064 8.383 0.681 RESID 49 (F): N 117.577 117.577 118.266 -0.689 RESID 49 (F): HA 5.225 5.225 5.195 0.030 RESID 49 (F): CA 56.659 56.659 56.399 0.260 RESID 49 (F): CB 40.430 40.430 42.137 -1.707 RESID 49 (F): H 8.625 8.625 9.065 -0.440 RESID 50 (E): N 110.691 110.691 123.867 -13.176 RESID 50 (E): HA 5.059 5.059 4.578 0.481 RESID 50 (E): CA 60.010 60.010 54.581 5.429 RESID 50 (E): CB 30.479 30.479 30.297 0.182 RESID 50 (E): H 8.987 8.987 8.519 0.468 RESID 51 (V): N 121.237 121.237 121.445 -0.208 RESID 51 (V): HA 4.697 4.697 4.982 -0.285 RESID 51 (V): CA 61.447 61.447 62.593 -1.145 RESID 51 (V): CB 39.068 39.068 32.419 6.649 RESID 51 (V): H 8.666 8.666 8.161 0.505 RESID 52 (E): N 127.902 127.902 128.006 -0.104 RESID 52 (E): HA 4.678 4.678 4.915 -0.237 RESID 52 (E): CA 53.653 53.653 52.705 0.948 RESID 52 (E): CB 31.635 31.635 32.552 -0.917 RESID 52 (E): H 9.288 9.288 8.116 1.172 RESID 54 (G): H 9.310 9.310 8.596 0.714 RESID 55 (R): N 118.579 118.579 121.418 -2.839 RESID 55 (R): HA 4.518 4.518 4.505 0.013 RESID 55 (R): CA 58.203 58.203 55.576 2.627 RESID 55 (R): CB 33.244 33.244 32.985 0.259 RESID 55 (R): H 8.808 8.808 8.008 0.800 RESID 56 (G): N 113.954 113.954 106.364 7.590 RESID 56 (G): CA 44.341 44.341 43.489 0.852 RESID 56 (G): H 7.784 7.784 7.496 0.288 RESID 57 (G): N 123.476 123.476 108.251 15.225 RESID 57 (G): CA 44.903 44.903 46.760 -1.857 RESID 57 (G): H 8.631 8.631 7.669 0.962 RESID 58 (K): N 114.286 114.286 119.651 -5.365 RESID 58 (K): HA 4.338 4.338 4.199 0.139 RESID 58 (K): CA 55.243 55.243 56.186 -0.943 RESID 58 (K): CB 32.503 32.503 31.593 0.910 RESID 58 (K): H 8.155 8.155 7.739 0.416 RESID 59 (G): N 107.822 107.822 107.156 0.666 RESID 59 (G): CA 44.348 44.348 44.925 -0.577 RESID 59 (G): H 7.284 7.284 7.685 -0.401 RESID 60 (P): HA 4.869 4.869 4.861 0.008 RESID 60 (P): CA 63.185 63.185 62.753 0.432 RESID 60 (P): CB 32.891 32.891 31.265 1.627 RESID 61 (Q): N 125.734 125.734 124.008 1.726 RESID 61 (Q): HA 5.181 5.181 5.290 -0.109 RESID 61 (Q): CA 50.924 50.924 53.462 -2.538 RESID 61 (Q): CB 22.667 22.667 33.503 -10.836 RESID 61 (Q): H 8.814 8.814 8.051 0.763 RESID 62 (A): N 122.339 122.339 124.226 -1.887 RESID 62 (A): HA 5.051 5.051 4.666 0.385 RESID 62 (A): CA 51.065 51.065 51.692 -0.627 RESID 62 (A): CB 20.215 20.215 17.790 2.425 RESID 62 (A): H 8.976 8.976 8.952 0.024 RESID 63 (K): N 108.503 108.503 119.948 -11.445 RESID 63 (K): HA 4.616 4.616 3.982 0.634 RESID 63 (K): CA 53.434 53.434 58.701 -5.267 RESID 63 (K): H 9.213 9.213 8.062 1.151 RESID 64 (K): N 116.634 116.634 117.640 -1.006 RESID 64 (K): HA 4.132 4.132 4.533 -0.401 RESID 64 (K): CA 54.661 54.661 54.856 -0.195 RESID 64 (K): CB 38.255 38.255 33.120 5.135 RESID 64 (K): H 9.294 9.294 7.447 1.847 RESID 65 (V): N 118.143 118.143 125.284 -7.141 RESID 65 (V): HA 4.648 4.648 4.785 -0.137 RESID 65 (V): CA 63.462 63.462 59.994 3.468 RESID 65 (V): CB 31.514 31.514 35.263 -3.748 RESID 65 (V): H 8.124 8.124 8.246 -0.122 RESID 66 (R): N 120.977 120.977 124.355 -3.378 RESID 66 (R): HA 4.765 4.765 4.863 -0.098 RESID 66 (R): CA 59.673 59.673 53.258 6.415 RESID 66 (R): CB 31.738 31.738 35.194 -3.456 RESID 66 (R): H 9.062 9.062 8.691 0.371 RESID 67 (R): N 119.118 119.118 123.147 -4.029 RESID 67 (R): HA 4.627 4.627 4.300 0.327 RESID 67 (R): CA 59.469 59.469 56.717 2.752 RESID 67 (R): CB 33.863 33.863 30.942 2.921 RESID 67 (R): H 8.651 8.651 8.689 -0.038 N HA C CA CB H RESID 3 (K): -12.002 0.859 ----- 4.552 -3.631 -0.857 RESID 4 (G): -1.914 ----- ----- 0.734 ----- 0.255 RESID 5 (T): 5.175 0.024 ----- -1.629 1.677 0.072 RESID 6 (V): 4.977 -0.791 ----- 4.212 -2.063 0.659 RESID 7 (K): -24.418 -0.138 ----- -0.087 -0.020 0.626 RESID 8 (W): -6.306 -0.199 ----- -0.685 0.306 0.243 RESID 9 (F): -4.995 -0.904 ----- 2.329 0.857 0.588 RESID 10 (N): 1.773 0.359 ----- 0.220 0.634 0.286 RESID 11 (A): -0.304 0.105 ----- 0.126 -0.174 0.505 RESID 12 (E): -2.323 0.461 ----- -1.709 1.151 -0.344 RESID 13 (K): -1.405 -0.146 ----- 0.582 0.365 -0.125 RESID 14 (G): -2.119 ----- ----- 1.640 ----- 0.186 RESID 15 (Y): -3.840 -0.117 ----- 0.762 2.214 -0.743 RESID 16 (G): -0.043 ----- ----- -0.517 ----- -0.502 RESID 17 (F): -2.968 -0.391 ----- 0.969 2.327 -0.322 RESID 18 (I): -0.295 -0.376 ----- 0.066 0.696 1.584 RESID 19 (Q): 4.379 -0.675 ----- 5.805 -0.510 0.340 RESID 20 (Q): ----- -0.053 ----- ----- ----- ----- RESID 21 (E): 3.726 0.290 ----- -1.430 0.520 0.188 RESID 22 (E): -1.758 -0.006 ----- -2.334 ----- -0.205 RESID 23 (G): -2.276 ----- ----- 1.704 ----- -0.627 RESID 24 (P): ----- -0.524 ----- -5.393 0.899 ----- RESID 25 (D): 2.076 0.456 ----- 0.063 1.372 -0.485 RESID 26 (V): 1.232 0.106 ----- 1.866 -0.249 1.312 RESID 27 (F): 2.487 -0.405 ----- 0.351 0.706 0.335 RESID 28 (V): 1.272 -0.358 ----- -1.331 -1.557 -0.467 RESID 29 (H): 3.950 -0.647 ----- 0.504 -0.352 0.280 RESID 30 (F): 2.003 -0.588 ----- -0.537 -2.628 -1.086 RESID 31 (T): 4.345 -0.208 ----- -2.785 -5.454 -1.039 RESID 32 (A): 1.742 -0.280 ----- 1.092 -0.440 0.010 RESID 33 (I): 0.803 -0.212 ----- 1.080 -1.131 0.236 RESID 34 (E): -0.666 -0.290 ----- -0.393 -1.114 0.612 RESID 35 (A): -4.642 0.057 ----- 2.619 -0.633 -0.392 RESID 36 (D): 0.752 -0.201 ----- 0.985 0.929 -0.098 RESID 37 (G): 0.317 ----- ----- 0.134 ----- 0.309 RESID 38 (F): -1.809 -0.433 ----- 1.788 0.131 0.288 RESID 40 (T): ----- -0.576 ----- -4.505 -6.596 0.154 RESID 41 (L): -3.747 0.010 ----- -1.118 2.358 -1.680 RESID 42 (N): 0.200 0.078 ----- 0.182 2.924 -0.277 RESID 43 (E): -4.741 -0.329 ----- 0.077 -0.250 -0.330 RESID 44 (G): -1.622 ----- ----- 0.637 ----- 0.337 RESID 45 (E): -1.051 0.054 ----- 1.344 -1.199 -0.157 RESID 46 (H): 6.528 0.151 ----- 1.586 2.816 0.986 RESID 47 (V): 0.203 0.553 ----- -1.704 1.401 -0.441 RESID 48 (E): -9.393 -0.483 ----- 0.800 -6.376 0.681 RESID 49 (F): -0.689 0.030 ----- 0.260 -1.707 -0.440 RESID 50 (E): -13.176 0.481 ----- 5.429 0.182 0.468 RESID 51 (V): -0.208 -0.285 ----- -1.145 6.649 0.505 RESID 52 (E): -0.104 -0.237 ----- 0.948 -0.917 1.172 RESID 54 (G): ----- ----- ----- ----- ----- 0.714 RESID 55 (R): -2.839 0.013 ----- 2.627 0.259 0.800 RESID 56 (G): 7.590 ----- ----- 0.852 ----- 0.288 RESID 57 (G): 15.225 ----- ----- -1.857 ----- 0.962 RESID 58 (K): -5.365 0.139 ----- -0.943 0.910 0.416 RESID 59 (G): 0.666 ----- ----- -0.577 ----- -0.401 RESID 60 (P): ----- 0.008 ----- 0.432 1.627 ----- RESID 61 (Q): 1.726 -0.109 ----- -2.538 -10.836 0.763 RESID 62 (A): -1.887 0.385 ----- -0.627 2.425 0.024 RESID 63 (K): -11.445 0.634 ----- -5.267 ----- 1.151 RESID 64 (K): -1.006 -0.401 ----- -0.195 5.135 1.847 RESID 65 (V): -7.141 -0.137 ----- 3.468 -3.748 -0.122 RESID 66 (R): -3.378 -0.098 ----- 6.415 -3.456 0.371 RESID 67 (R): -4.029 0.327 ----- 2.752 2.921 -0.038 DATA CS_STAT_INFO N RMS: 5.692 ppm Count: 59 Average Difference: 1.227 +/- 5.606 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 74 Average Difference: -0.004 +/- 0.524 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.290 ppm Count: 62 Average Difference: -0.363 +/- 2.280 ppm DATA CS_STAT_INFO CB RMS: 2.903 ppm Count: 51 Average Difference: 0.246 +/- 2.921 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 61 Average Difference: -0.158 +/- 0.649 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 122.615 0.498 RESID 2 (K): HA 4.581 4.581 4.549 0.032 RESID 2 (K): CA 53.431 53.431 53.220 0.211 RESID 2 (K): CB 33.967 33.967 35.450 -1.483 RESID 2 (K): H 8.631 8.631 8.325 0.306 RESID 3 (K): N 107.836 107.836 119.960 -12.124 RESID 3 (K): HA 5.439 5.439 4.645 0.794 RESID 3 (K): CA 59.908 59.908 55.246 4.662 RESID 3 (K): CB 31.588 31.588 35.274 -3.686 RESID 3 (K): H 7.628 7.628 8.479 -0.851 RESID 4 (G): N 108.617 108.617 111.004 -2.387 RESID 4 (G): CA 46.333 46.333 45.528 0.805 RESID 4 (G): H 8.906 8.906 8.725 0.181 RESID 5 (T): N 119.761 119.761 115.025 4.736 RESID 5 (T): HA 5.071 5.071 4.929 0.142 RESID 5 (T): CA 58.661 58.661 60.945 -2.284 RESID 5 (T): CB 71.890 71.890 70.202 1.688 RESID 5 (T): H 8.174 8.174 8.151 0.023 RESID 6 (V): N 126.750 126.750 121.702 5.048 RESID 6 (V): HA 3.528 3.528 4.244 -0.716 RESID 6 (V): CA 64.982 64.982 60.935 4.047 RESID 6 (V): CB 31.519 31.519 33.650 -2.131 RESID 6 (V): H 8.852 8.852 8.431 0.421 RESID 7 (K): N 105.153 105.153 129.898 -24.745 RESID 7 (K): HA 4.165 4.165 4.363 -0.198 RESID 7 (K): CA 58.873 58.873 58.695 0.178 RESID 7 (K): CB 34.175 34.175 34.418 -0.243 RESID 7 (K): H 9.168 9.168 8.474 0.694 RESID 8 (W): N 110.143 110.143 116.402 -6.259 RESID 8 (W): HA 4.581 4.581 4.788 -0.207 RESID 8 (W): CA 55.935 55.935 56.736 -0.801 RESID 8 (W): CB 30.650 30.650 30.336 0.314 RESID 8 (W): H 7.407 7.407 7.208 0.199 RESID 9 (F): N 120.125 120.125 125.753 -5.628 RESID 9 (F): HA 4.145 4.145 5.025 -0.880 RESID 9 (F): CA 59.379 59.379 57.105 2.274 RESID 9 (F): CB 42.214 42.214 41.172 1.042 RESID 9 (F): H 9.258 9.258 8.789 0.469 RESID 10 (N): N 127.516 127.516 126.856 0.660 RESID 10 (N): HA 4.942 4.942 4.690 0.252 RESID 10 (N): CA 51.906 51.906 52.101 -0.195 RESID 10 (N): CB 39.100 39.100 38.157 0.943 RESID 10 (N): H 8.230 8.230 8.344 -0.114 RESID 11 (A): N 129.268 129.268 128.775 0.493 RESID 11 (A): HA 4.233 4.233 4.030 0.203 RESID 11 (A): CA 54.086 54.086 54.703 -0.617 RESID 11 (A): CB 18.747 18.747 18.932 -0.185 RESID 11 (A): H 9.091 9.091 8.035 1.056 RESID 12 (E): N 116.380 116.380 117.804 -1.424 RESID 12 (E): HA 4.476 4.476 4.035 0.441 RESID 12 (E): CA 56.706 56.706 58.657 -1.951 RESID 12 (E): CB 30.691 30.691 29.171 1.520 RESID 12 (E): H 7.987 7.987 8.407 -0.420 RESID 13 (K): N 114.392 114.392 115.741 -1.349 RESID 13 (K): HA 4.274 4.274 4.083 0.191 RESID 13 (K): CA 56.386 56.386 55.908 0.478 RESID 13 (K): CB 34.559 34.559 33.408 1.151 RESID 13 (K): H 7.309 7.309 7.451 -0.142 RESID 14 (G): N 105.948 105.948 106.014 -0.066 RESID 14 (G): CA 46.658 46.658 44.797 1.861 RESID 14 (G): H 8.278 8.278 8.023 0.255 RESID 15 (Y): N 111.785 111.785 118.298 -6.513 RESID 15 (Y): HA 4.934 4.934 5.207 -0.273 RESID 15 (Y): CA 55.327 55.327 54.556 0.771 RESID 15 (Y): CB 42.372 42.372 40.969 1.403 RESID 15 (Y): H 6.569 6.569 7.041 -0.472 RESID 16 (G): N 105.418 105.418 105.187 0.231 RESID 16 (G): CA 44.883 44.883 45.419 -0.536 RESID 16 (G): H 7.830 7.830 8.224 -0.394 RESID 17 (F): N 114.432 114.432 117.429 -2.997 RESID 17 (F): HA 5.035 5.035 5.447 -0.412 RESID 17 (F): CA 56.843 56.843 55.890 0.953 RESID 17 (F): CB 45.454 45.454 42.994 2.460 RESID 17 (F): H 7.454 7.454 7.860 -0.406 RESID 18 (I): N 121.518 121.518 121.349 0.169 RESID 18 (I): HA 4.129 4.129 4.325 -0.196 RESID 18 (I): CA 59.659 59.659 59.977 -0.318 RESID 18 (I): CB 42.158 42.158 40.964 1.194 RESID 18 (I): H 9.396 9.396 7.830 1.566 RESID 19 (Q): N 126.502 126.502 122.214 4.288 RESID 19 (Q): HA 4.167 4.167 4.767 -0.600 RESID 19 (Q): CA 59.693 59.693 54.704 4.989 RESID 19 (Q): CB 30.170 30.170 30.659 -0.489 RESID 19 (Q): H 9.361 9.361 8.948 0.413 RESID 20 (Q): HA 4.717 4.717 4.782 -0.065 RESID 21 (E): N 122.894 122.894 119.806 3.088 RESID 21 (E): HA 4.630 4.630 4.323 0.307 RESID 21 (E): CA 56.686 56.686 58.140 -1.454 RESID 21 (E): CB 30.680 30.680 30.201 0.479 RESID 21 (E): H 9.160 9.160 8.918 0.242 RESID 22 (E): N 117.061 117.061 118.572 -1.511 RESID 22 (E): HA 4.543 4.543 4.565 -0.022 RESID 22 (E): CA 53.828 53.828 55.894 -2.066 RESID 22 (E): H 7.926 7.926 8.111 -0.185 RESID 23 (G): N 107.682 107.682 109.550 -1.868 RESID 23 (G): CA 45.988 45.988 44.223 1.765 RESID 23 (G): H 7.729 7.729 8.507 -0.778 RESID 24 (P): HA 4.137 4.137 4.631 -0.494 RESID 24 (P): CA 57.122 57.122 62.481 -5.359 RESID 24 (P): CB 33.407 33.407 32.753 0.654 RESID 25 (D): N 118.596 118.596 114.456 4.140 RESID 25 (D): HA 4.790 4.790 4.318 0.472 RESID 25 (D): CA 55.450 55.450 55.030 0.420 RESID 25 (D): CB 41.367 41.367 39.269 2.098 RESID 25 (D): H 8.072 8.072 8.543 -0.471 RESID 26 (V): N 120.823 120.823 118.645 2.178 RESID 26 (V): HA 4.301 4.301 4.089 0.212 RESID 26 (V): CA 60.962 60.962 61.377 -0.415 RESID 26 (V): CB 34.708 34.708 34.264 0.444 RESID 26 (V): H 9.284 9.284 7.747 1.537 RESID 27 (F): N 130.612 130.612 128.195 2.417 RESID 27 (F): HA 3.414 3.414 3.935 -0.521 RESID 27 (F): CA 58.799 58.799 57.340 1.459 RESID 27 (F): CB 40.113 40.113 39.190 0.923 RESID 27 (F): H 8.424 8.424 8.099 0.325 RESID 28 (V): N 124.051 124.051 122.766 1.285 RESID 28 (V): HA 4.363 4.363 4.666 -0.303 RESID 28 (V): CA 57.827 57.827 59.113 -1.286 RESID 28 (V): CB 34.377 34.377 35.786 -1.409 RESID 28 (V): H 7.451 7.451 7.950 -0.499 RESID 29 (H): N 127.054 127.054 123.546 3.508 RESID 29 (H): HA 4.588 4.588 5.352 -0.764 RESID 29 (H): CA 55.827 55.827 54.650 1.177 RESID 29 (H): CB 33.640 33.640 33.715 -0.075 RESID 29 (H): H 8.538 8.538 8.298 0.240 RESID 30 (F): N 122.786 122.786 121.831 0.955 RESID 30 (F): HA 3.918 3.918 4.587 -0.669 RESID 30 (F): CA 59.878 59.878 59.315 0.563 RESID 30 (F): CB 36.370 36.370 39.030 -2.660 RESID 30 (F): H 8.075 8.075 9.412 -1.337 RESID 31 (T): N 116.432 116.432 112.062 4.370 RESID 31 (T): HA 3.654 3.654 3.951 -0.297 RESID 31 (T): CA 60.134 60.134 62.912 -2.778 RESID 31 (T): CB 62.685 62.685 68.936 -6.251 RESID 31 (T): H 6.996 6.996 8.021 -1.025 RESID 32 (A): N 124.577 124.577 122.994 1.583 RESID 32 (A): HA 4.393 4.393 4.505 -0.112 RESID 32 (A): CA 52.621 52.621 51.870 0.750 RESID 32 (A): CB 21.069 21.069 20.944 0.125 RESID 32 (A): H 7.955 7.955 7.600 0.355 RESID 33 (I): N 121.037 121.037 120.295 0.742 RESID 33 (I): HA 3.885 3.885 3.934 -0.049 RESID 33 (I): CA 62.796 62.796 62.923 -0.127 RESID 33 (I): CB 37.821 37.821 38.349 -0.528 RESID 33 (I): H 7.660 7.660 7.448 0.212 RESID 34 (E): N 127.241 127.241 128.359 -1.118 RESID 34 (E): HA 4.305 4.305 4.631 -0.326 RESID 34 (E): CA 54.822 54.822 55.238 -0.416 RESID 34 (E): CB 28.145 28.145 29.461 -1.316 RESID 34 (E): H 8.910 8.910 8.206 0.704 RESID 35 (A): N 120.119 120.119 126.914 -6.795 RESID 35 (A): HA 4.623 4.623 4.550 0.073 RESID 35 (A): CA 53.525 53.525 51.256 2.269 RESID 35 (A): CB 20.402 20.402 21.205 -0.803 RESID 35 (A): H 7.462 7.462 8.356 -0.894 RESID 36 (D): N 122.296 122.296 121.780 0.516 RESID 36 (D): HA 4.582 4.582 4.717 -0.135 RESID 36 (D): CA 54.932 54.932 53.433 1.499 RESID 36 (D): CB 41.105 41.105 39.506 1.599 RESID 36 (D): H 8.570 8.570 8.466 0.104 RESID 37 (G): N 109.695 109.695 109.535 0.160 RESID 37 (G): CA 44.566 44.566 44.558 0.008 RESID 37 (G): H 8.330 8.330 7.582 0.748 RESID 38 (F): N 123.422 123.422 122.446 0.976 RESID 38 (F): HA 4.046 4.046 4.558 -0.512 RESID 38 (F): CA 59.880 59.880 59.005 0.875 RESID 38 (F): CB 38.434 38.434 39.441 -1.007 RESID 38 (F): H 8.351 8.351 8.406 -0.055 RESID 40 (T): HA 3.777 3.777 4.326 -0.549 RESID 40 (T): CA 56.809 56.809 59.735 -2.926 RESID 40 (T): CB 64.518 64.518 69.853 -5.335 RESID 40 (T): H 7.802 7.802 7.926 -0.124 RESID 41 (L): N 118.152 118.152 120.750 -2.598 RESID 41 (L): HA 4.431 4.431 4.424 0.007 RESID 41 (L): CA 52.594 52.594 53.348 -0.754 RESID 41 (L): CB 46.718 46.718 43.500 3.218 RESID 41 (L): H 5.742 5.742 7.732 -1.990 RESID 42 (N): N 118.219 118.219 118.965 -0.746 RESID 42 (N): HA 4.944 4.944 4.916 0.028 RESID 42 (N): CA 52.316 52.316 52.010 0.306 RESID 42 (N): CB 43.392 43.392 40.996 2.396 RESID 42 (N): H 8.192 8.192 8.567 -0.375 RESID 43 (E): N 121.201 121.201 125.039 -3.838 RESID 43 (E): HA 3.557 3.557 3.942 -0.385 RESID 43 (E): CA 58.368 58.368 58.238 0.130 RESID 43 (E): CB 29.362 29.362 29.605 -0.243 RESID 43 (E): H 8.686 8.686 9.020 -0.334 RESID 44 (G): N 114.085 114.085 115.714 -1.629 RESID 44 (G): CA 45.262 45.262 44.585 0.677 RESID 44 (G): H 9.050 9.050 8.932 0.118 RESID 45 (E): N 121.062 121.062 122.320 -1.258 RESID 45 (E): HA 4.169 4.169 4.105 0.064 RESID 45 (E): CA 56.376 56.376 55.174 1.202 RESID 45 (E): CB 30.262 30.262 31.362 -1.100 RESID 45 (E): H 7.732 7.732 7.879 -0.147 RESID 46 (H): N 126.237 126.237 119.857 6.380 RESID 46 (H): HA 5.019 5.019 4.869 0.150 RESID 46 (H): CA 56.638 56.638 55.271 1.367 RESID 46 (H): CB 33.163 33.163 30.377 2.786 RESID 46 (H): H 8.779 8.779 7.821 0.958 RESID 47 (V): N 115.625 115.625 114.464 1.161 RESID 47 (V): HA 5.353 5.353 4.897 0.456 RESID 47 (V): CA 58.866 58.866 60.147 -1.281 RESID 47 (V): CB 37.051 37.051 35.515 1.536 RESID 47 (V): H 8.542 8.542 8.826 -0.284 RESID 48 (E): N 114.841 114.841 124.213 -9.372 RESID 48 (E): HA 4.638 4.638 5.161 -0.523 RESID 48 (E): CA 55.993 55.993 55.175 0.818 RESID 48 (E): CB 26.162 26.162 32.622 -6.460 RESID 48 (E): H 9.064 9.064 8.514 0.550 RESID 49 (F): N 117.577 117.577 117.765 -0.188 RESID 49 (F): HA 5.225 5.225 5.163 0.062 RESID 49 (F): CA 56.659 56.659 56.649 0.010 RESID 49 (F): CB 40.430 40.430 41.914 -1.484 RESID 49 (F): H 8.625 8.625 9.021 -0.396 RESID 50 (E): N 110.691 110.691 124.524 -13.833 RESID 50 (E): HA 5.059 5.059 4.563 0.496 RESID 50 (E): CA 60.010 60.010 54.600 5.410 RESID 50 (E): CB 30.479 30.479 30.604 -0.125 RESID 50 (E): H 8.987 8.987 8.577 0.410 RESID 51 (V): N 121.237 121.237 120.746 0.491 RESID 51 (V): HA 4.697 4.697 4.784 -0.087 RESID 51 (V): CA 61.447 61.447 62.551 -1.104 RESID 51 (V): CB 39.068 39.068 32.082 6.986 RESID 51 (V): H 8.666 8.666 8.262 0.404 RESID 52 (E): N 127.902 127.902 128.936 -1.034 RESID 52 (E): HA 4.678 4.678 4.865 -0.187 RESID 52 (E): CA 53.653 53.653 52.710 0.943 RESID 52 (E): CB 31.635 31.635 32.775 -1.140 RESID 52 (E): H 9.288 9.288 8.162 1.126 RESID 54 (G): H 9.310 9.310 8.476 0.834 RESID 55 (R): N 118.579 118.579 121.873 -3.294 RESID 55 (R): HA 4.518 4.518 4.519 -0.000 RESID 55 (R): CA 58.203 58.203 55.545 2.658 RESID 55 (R): CB 33.244 33.244 32.732 0.512 RESID 55 (R): H 8.808 8.808 7.858 0.950 RESID 56 (G): N 113.954 113.954 106.832 7.122 RESID 56 (G): CA 44.341 44.341 43.840 0.501 RESID 56 (G): H 7.784 7.784 7.553 0.231 RESID 57 (G): N 123.476 123.476 108.783 14.693 RESID 57 (G): CA 44.903 44.903 46.847 -1.944 RESID 57 (G): H 8.631 8.631 8.240 0.391 RESID 58 (K): N 114.286 114.286 119.181 -4.895 RESID 58 (K): HA 4.338 4.338 4.156 0.182 RESID 58 (K): CA 55.243 55.243 55.882 -0.639 RESID 58 (K): CB 32.503 32.503 31.356 1.147 RESID 58 (K): H 8.155 8.155 7.466 0.689 RESID 59 (G): N 107.822 107.822 107.248 0.574 RESID 59 (G): CA 44.348 44.348 44.957 -0.609 RESID 59 (G): H 7.284 7.284 7.682 -0.398 RESID 60 (P): HA 4.869 4.869 4.852 0.017 RESID 60 (P): CA 63.185 63.185 62.698 0.487 RESID 60 (P): CB 32.891 32.891 31.296 1.595 RESID 61 (Q): N 125.734 125.734 124.044 1.690 RESID 61 (Q): HA 5.181 5.181 5.280 -0.099 RESID 61 (Q): CA 50.924 50.924 53.439 -2.515 RESID 61 (Q): CB 22.667 22.667 33.333 -10.666 RESID 61 (Q): H 8.814 8.814 8.050 0.764 RESID 62 (A): N 122.339 122.339 124.650 -2.311 RESID 62 (A): HA 5.051 5.051 4.578 0.473 RESID 62 (A): CA 51.065 51.065 51.642 -0.577 RESID 62 (A): CB 20.215 20.215 17.751 2.464 RESID 62 (A): H 8.976 8.976 8.924 0.052 RESID 63 (K): N 108.503 108.503 120.330 -11.827 RESID 63 (K): HA 4.616 4.616 4.002 0.614 RESID 63 (K): CA 53.434 53.434 58.680 -5.246 RESID 63 (K): H 9.213 9.213 8.087 1.126 RESID 64 (K): N 116.634 116.634 119.267 -2.633 RESID 64 (K): HA 4.132 4.132 4.491 -0.359 RESID 64 (K): CA 54.661 54.661 55.389 -0.728 RESID 64 (K): CB 38.255 38.255 33.157 5.098 RESID 64 (K): H 9.294 9.294 7.472 1.822 RESID 65 (V): N 118.143 118.143 126.048 -7.905 RESID 65 (V): HA 4.648 4.648 4.663 -0.015 RESID 65 (V): CA 63.462 63.462 60.389 3.073 RESID 65 (V): CB 31.514 31.514 34.931 -3.417 RESID 65 (V): H 8.124 8.124 8.021 0.103 RESID 66 (R): N 120.977 120.977 123.897 -2.920 RESID 66 (R): HA 4.765 4.765 5.097 -0.332 RESID 66 (R): CA 59.673 59.673 53.601 6.072 RESID 66 (R): CB 31.738 31.738 34.750 -3.012 RESID 66 (R): H 9.062 9.062 8.839 0.223 RESID 67 (R): N 119.118 119.118 122.289 -3.171 RESID 67 (R): HA 4.627 4.627 4.392 0.235 RESID 67 (R): CA 59.469 59.469 56.148 3.321 RESID 67 (R): CB 33.863 33.863 30.936 2.927 RESID 67 (R): H 8.651 8.651 8.592 0.059 N HA C CA CB H RESID 3 (K): -12.124 0.794 ----- 4.662 -3.686 -0.851 RESID 4 (G): -2.387 ----- ----- 0.805 ----- 0.181 RESID 5 (T): 4.736 0.142 ----- -2.284 1.688 0.023 RESID 6 (V): 5.048 -0.716 ----- 4.047 -2.131 0.421 RESID 7 (K): -24.745 -0.198 ----- 0.178 -0.243 0.694 RESID 8 (W): -6.259 -0.207 ----- -0.801 0.314 0.199 RESID 9 (F): -5.628 -0.880 ----- 2.274 1.042 0.469 RESID 10 (N): 0.660 0.252 ----- -0.195 0.943 -0.114 RESID 11 (A): 0.493 0.203 ----- -0.617 -0.185 1.056 RESID 12 (E): -1.424 0.441 ----- -1.951 1.520 -0.420 RESID 13 (K): -1.349 0.191 ----- 0.478 1.151 -0.142 RESID 14 (G): -0.066 ----- ----- 1.861 ----- 0.255 RESID 15 (Y): -6.513 -0.273 ----- 0.771 1.403 -0.472 RESID 16 (G): 0.231 ----- ----- -0.536 ----- -0.394 RESID 17 (F): -2.997 -0.412 ----- 0.953 2.460 -0.406 RESID 18 (I): 0.169 -0.196 ----- -0.318 1.194 1.566 RESID 19 (Q): 4.288 -0.600 ----- 4.989 -0.489 0.413 RESID 20 (Q): ----- -0.065 ----- ----- ----- ----- RESID 21 (E): 3.088 0.307 ----- -1.454 0.479 0.242 RESID 22 (E): -1.511 -0.022 ----- -2.066 ----- -0.185 RESID 23 (G): -1.868 ----- ----- 1.765 ----- -0.778 RESID 24 (P): ----- -0.494 ----- -5.359 0.654 ----- RESID 25 (D): 4.140 0.472 ----- 0.420 2.098 -0.471 RESID 26 (V): 2.178 0.212 ----- -0.415 0.444 1.537 RESID 27 (F): 2.417 -0.521 ----- 1.459 0.923 0.325 RESID 28 (V): 1.285 -0.303 ----- -1.286 -1.409 -0.499 RESID 29 (H): 3.508 -0.764 ----- 1.177 -0.075 0.240 RESID 30 (F): 0.955 -0.669 ----- 0.563 -2.660 -1.337 RESID 31 (T): 4.370 -0.297 ----- -2.778 -6.251 -1.025 RESID 32 (A): 1.583 -0.112 ----- 0.750 0.125 0.355 RESID 33 (I): 0.742 -0.049 ----- -0.127 -0.528 0.212 RESID 34 (E): -1.118 -0.326 ----- -0.416 -1.316 0.704 RESID 35 (A): -6.795 0.073 ----- 2.269 -0.803 -0.894 RESID 36 (D): 0.516 -0.135 ----- 1.499 1.599 0.104 RESID 37 (G): 0.160 ----- ----- 0.008 ----- 0.748 RESID 38 (F): 0.976 -0.512 ----- 0.875 -1.007 -0.055 RESID 40 (T): ----- -0.549 ----- -2.926 -5.335 -0.124 RESID 41 (L): -2.598 0.007 ----- -0.754 3.218 -1.990 RESID 42 (N): -0.746 0.028 ----- 0.306 2.396 -0.375 RESID 43 (E): -3.838 -0.385 ----- 0.130 -0.243 -0.334 RESID 44 (G): -1.629 ----- ----- 0.677 ----- 0.118 RESID 45 (E): -1.258 0.064 ----- 1.202 -1.100 -0.147 RESID 46 (H): 6.380 0.150 ----- 1.367 2.786 0.958 RESID 47 (V): 1.161 0.456 ----- -1.281 1.536 -0.284 RESID 48 (E): -9.372 -0.523 ----- 0.818 -6.460 0.550 RESID 49 (F): -0.188 0.062 ----- 0.010 -1.484 -0.396 RESID 50 (E): -13.833 0.496 ----- 5.410 -0.125 0.410 RESID 51 (V): 0.491 -0.087 ----- -1.104 6.986 0.404 RESID 52 (E): -1.034 -0.187 ----- 0.943 -1.140 1.126 RESID 54 (G): ----- ----- ----- ----- ----- 0.834 RESID 55 (R): -3.294 -0.000 ----- 2.658 0.512 0.950 RESID 56 (G): 7.122 ----- ----- 0.501 ----- 0.231 RESID 57 (G): 14.693 ----- ----- -1.944 ----- 0.391 RESID 58 (K): -4.895 0.182 ----- -0.639 1.147 0.689 RESID 59 (G): 0.574 ----- ----- -0.609 ----- -0.398 RESID 60 (P): ----- 0.017 ----- 0.487 1.595 ----- RESID 61 (Q): 1.690 -0.099 ----- -2.515 -10.666 0.764 RESID 62 (A): -2.311 0.473 ----- -0.577 2.464 0.052 RESID 63 (K): -11.827 0.614 ----- -5.246 ----- 1.126 RESID 64 (K): -2.633 -0.359 ----- -0.728 5.098 1.822 RESID 65 (V): -7.905 -0.015 ----- 3.073 -3.417 0.103 RESID 66 (R): -2.920 -0.332 ----- 6.072 -3.012 0.223 RESID 67 (R): -3.171 0.235 ----- 3.321 2.927 0.059 DATA CS_STAT_INFO N RMS: 5.784 ppm Count: 59 Average Difference: 1.256 +/- 5.695 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 74 Average Difference: -0.001 +/- 0.511 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.185 ppm Count: 62 Average Difference: -0.324 +/- 2.179 ppm DATA CS_STAT_INFO CB RMS: 2.898 ppm Count: 51 Average Difference: 0.128 +/- 2.924 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 61 Average Difference: -0.144 +/- 0.691 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 122.073 1.040 RESID 2 (K): HA 4.581 4.581 4.623 -0.042 RESID 2 (K): CA 53.431 53.431 53.554 -0.123 RESID 2 (K): CB 33.967 33.967 35.467 -1.500 RESID 2 (K): H 8.631 8.631 8.181 0.450 RESID 3 (K): N 107.836 107.836 118.656 -10.820 RESID 3 (K): HA 5.439 5.439 4.645 0.794 RESID 3 (K): CA 59.908 59.908 55.510 4.399 RESID 3 (K): CB 31.588 31.588 36.060 -4.472 RESID 3 (K): H 7.628 7.628 8.465 -0.837 RESID 4 (G): N 108.617 108.617 110.690 -2.073 RESID 4 (G): CA 46.333 46.333 45.391 0.942 RESID 4 (G): H 8.906 8.906 8.756 0.150 RESID 5 (T): N 119.761 119.761 114.163 5.598 RESID 5 (T): HA 5.071 5.071 5.016 0.055 RESID 5 (T): CA 58.661 58.661 61.083 -2.422 RESID 5 (T): CB 71.890 71.890 70.249 1.641 RESID 5 (T): H 8.174 8.174 8.102 0.072 RESID 6 (V): N 126.750 126.750 121.396 5.354 RESID 6 (V): HA 3.528 3.528 4.296 -0.768 RESID 6 (V): CA 64.982 64.982 60.637 4.345 RESID 6 (V): CB 31.519 31.519 33.850 -2.331 RESID 6 (V): H 8.852 8.852 8.289 0.563 RESID 7 (K): N 105.153 105.153 129.625 -24.472 RESID 7 (K): HA 4.165 4.165 4.143 0.022 RESID 7 (K): CA 58.873 58.873 58.800 0.073 RESID 7 (K): CB 34.175 34.175 33.548 0.627 RESID 7 (K): H 9.168 9.168 8.720 0.448 RESID 8 (W): N 110.143 110.143 115.058 -4.915 RESID 8 (W): HA 4.581 4.581 4.734 -0.153 RESID 8 (W): CA 55.935 55.935 56.483 -0.548 RESID 8 (W): CB 30.650 30.650 29.759 0.891 RESID 8 (W): H 7.407 7.407 7.120 0.287 RESID 9 (F): N 120.125 120.125 124.233 -4.108 RESID 9 (F): HA 4.145 4.145 5.022 -0.877 RESID 9 (F): CA 59.379 59.379 56.766 2.613 RESID 9 (F): CB 42.214 42.214 41.089 1.125 RESID 9 (F): H 9.258 9.258 8.551 0.707 RESID 10 (N): N 127.516 127.516 125.238 2.278 RESID 10 (N): HA 4.942 4.942 4.510 0.432 RESID 10 (N): CA 51.906 51.906 52.122 -0.216 RESID 10 (N): CB 39.100 39.100 38.865 0.235 RESID 10 (N): H 8.230 8.230 7.668 0.562 RESID 11 (A): N 129.268 129.268 129.314 -0.046 RESID 11 (A): HA 4.233 4.233 4.299 -0.066 RESID 11 (A): CA 54.086 54.086 54.287 -0.201 RESID 11 (A): CB 18.747 18.747 18.805 -0.058 RESID 11 (A): H 9.091 9.091 8.656 0.435 RESID 12 (E): N 116.380 116.380 118.562 -2.182 RESID 12 (E): HA 4.476 4.476 4.084 0.392 RESID 12 (E): CA 56.706 56.706 58.554 -1.848 RESID 12 (E): CB 30.691 30.691 29.609 1.082 RESID 12 (E): H 7.987 7.987 8.401 -0.414 RESID 13 (K): N 114.392 114.392 116.013 -1.621 RESID 13 (K): HA 4.274 4.274 4.494 -0.220 RESID 13 (K): CA 56.386 56.386 55.783 0.603 RESID 13 (K): CB 34.559 34.559 34.357 0.202 RESID 13 (K): H 7.309 7.309 7.441 -0.132 RESID 14 (G): N 105.948 105.948 108.332 -2.384 RESID 14 (G): CA 46.658 46.658 45.150 1.508 RESID 14 (G): H 8.278 8.278 8.245 0.033 RESID 15 (Y): N 111.785 111.785 116.343 -4.558 RESID 15 (Y): HA 4.934 4.934 4.967 -0.033 RESID 15 (Y): CA 55.327 55.327 54.422 0.905 RESID 15 (Y): CB 42.372 42.372 40.315 2.057 RESID 15 (Y): H 6.569 6.569 7.320 -0.751 RESID 16 (G): N 105.418 105.418 105.252 0.166 RESID 16 (G): CA 44.883 44.883 45.466 -0.583 RESID 16 (G): H 7.830 7.830 8.215 -0.385 RESID 17 (F): N 114.432 114.432 117.723 -3.291 RESID 17 (F): HA 5.035 5.035 5.542 -0.507 RESID 17 (F): CA 56.843 56.843 56.009 0.834 RESID 17 (F): CB 45.454 45.454 43.330 2.124 RESID 17 (F): H 7.454 7.454 8.120 -0.666 RESID 18 (I): N 121.518 121.518 121.893 -0.375 RESID 18 (I): HA 4.129 4.129 4.508 -0.379 RESID 18 (I): CA 59.659 59.659 59.624 0.035 RESID 18 (I): CB 42.158 42.158 41.498 0.660 RESID 18 (I): H 9.396 9.396 7.922 1.474 RESID 19 (Q): N 126.502 126.502 121.827 4.675 RESID 19 (Q): HA 4.167 4.167 4.777 -0.610 RESID 19 (Q): CA 59.693 59.693 54.041 5.652 RESID 19 (Q): CB 30.170 30.170 31.625 -1.455 RESID 19 (Q): H 9.361 9.361 8.892 0.469 RESID 20 (Q): HA 4.717 4.717 4.717 -0.000 RESID 21 (E): N 122.894 122.894 119.931 2.963 RESID 21 (E): HA 4.630 4.630 4.183 0.447 RESID 21 (E): CA 56.686 56.686 58.287 -1.601 RESID 21 (E): CB 30.680 30.680 29.883 0.797 RESID 21 (E): H 9.160 9.160 9.012 0.148 RESID 22 (E): N 117.061 117.061 118.866 -1.805 RESID 22 (E): HA 4.543 4.543 4.501 0.042 RESID 22 (E): CA 53.828 53.828 56.042 -2.214 RESID 22 (E): H 7.926 7.926 8.034 -0.108 RESID 23 (G): N 107.682 107.682 110.428 -2.746 RESID 23 (G): CA 45.988 45.988 44.287 1.701 RESID 23 (G): H 7.729 7.729 8.302 -0.573 RESID 24 (P): HA 4.137 4.137 4.602 -0.465 RESID 24 (P): CA 57.122 57.122 62.471 -5.349 RESID 24 (P): CB 33.407 33.407 32.756 0.651 RESID 25 (D): N 118.596 118.596 114.814 3.782 RESID 25 (D): HA 4.790 4.790 4.270 0.520 RESID 25 (D): CA 55.450 55.450 54.974 0.477 RESID 25 (D): CB 41.367 41.367 39.367 2.000 RESID 25 (D): H 8.072 8.072 8.483 -0.411 RESID 26 (V): N 120.823 120.823 119.255 1.568 RESID 26 (V): HA 4.301 4.301 4.154 0.147 RESID 26 (V): CA 60.962 60.962 61.046 -0.084 RESID 26 (V): CB 34.708 34.708 34.762 -0.054 RESID 26 (V): H 9.284 9.284 7.999 1.285 RESID 27 (F): N 130.612 130.612 127.747 2.865 RESID 27 (F): HA 3.414 3.414 4.030 -0.616 RESID 27 (F): CA 58.799 58.799 58.488 0.311 RESID 27 (F): CB 40.113 40.113 39.931 0.182 RESID 27 (F): H 8.424 8.424 8.073 0.351 RESID 28 (V): N 124.051 124.051 123.079 0.972 RESID 28 (V): HA 4.363 4.363 4.696 -0.333 RESID 28 (V): CA 57.827 57.827 59.514 -1.687 RESID 28 (V): CB 34.377 34.377 35.712 -1.335 RESID 28 (V): H 7.451 7.451 7.972 -0.521 RESID 29 (H): N 127.054 127.054 123.117 3.937 RESID 29 (H): HA 4.588 4.588 5.165 -0.577 RESID 29 (H): CA 55.827 55.827 55.306 0.521 RESID 29 (H): CB 33.640 33.640 34.274 -0.634 RESID 29 (H): H 8.538 8.538 8.282 0.256 RESID 30 (F): N 122.786 122.786 121.308 1.478 RESID 30 (F): HA 3.918 3.918 4.508 -0.590 RESID 30 (F): CA 59.878 59.878 59.768 0.110 RESID 30 (F): CB 36.370 36.370 39.004 -2.634 RESID 30 (F): H 8.075 8.075 9.032 -0.957 RESID 31 (T): N 116.432 116.432 109.063 7.369 RESID 31 (T): HA 3.654 3.654 3.902 -0.248 RESID 31 (T): CA 60.134 60.134 62.044 -1.910 RESID 31 (T): CB 62.685 62.685 68.357 -5.672 RESID 31 (T): H 6.996 6.996 7.824 -0.828 RESID 32 (A): N 124.577 124.577 123.568 1.009 RESID 32 (A): HA 4.393 4.393 4.642 -0.249 RESID 32 (A): CA 52.621 52.621 51.809 0.812 RESID 32 (A): CB 21.069 21.069 20.864 0.205 RESID 32 (A): H 7.955 7.955 7.844 0.111 RESID 33 (I): N 121.037 121.037 120.952 0.085 RESID 33 (I): HA 3.885 3.885 3.860 0.025 RESID 33 (I): CA 62.796 62.796 63.331 -0.535 RESID 33 (I): CB 37.821 37.821 37.937 -0.116 RESID 33 (I): H 7.660 7.660 7.702 -0.042 RESID 34 (E): N 127.241 127.241 128.581 -1.340 RESID 34 (E): HA 4.305 4.305 4.488 -0.183 RESID 34 (E): CA 54.822 54.822 55.663 -0.841 RESID 34 (E): CB 28.145 28.145 28.770 -0.625 RESID 34 (E): H 8.910 8.910 8.190 0.720 RESID 35 (A): N 120.119 120.119 126.365 -6.246 RESID 35 (A): HA 4.623 4.623 4.596 0.027 RESID 35 (A): CA 53.525 53.525 51.304 2.221 RESID 35 (A): CB 20.402 20.402 21.235 -0.833 RESID 35 (A): H 7.462 7.462 7.790 -0.328 RESID 36 (D): N 122.296 122.296 122.017 0.279 RESID 36 (D): HA 4.582 4.582 4.847 -0.265 RESID 36 (D): CA 54.932 54.932 53.258 1.674 RESID 36 (D): CB 41.105 41.105 39.781 1.324 RESID 36 (D): H 8.570 8.570 8.504 0.066 RESID 37 (G): N 109.695 109.695 109.982 -0.287 RESID 37 (G): CA 44.566 44.566 44.528 0.038 RESID 37 (G): H 8.330 8.330 7.715 0.615 RESID 38 (F): N 123.422 123.422 122.983 0.439 RESID 38 (F): HA 4.046 4.046 4.766 -0.720 RESID 38 (F): CA 59.880 59.880 57.122 2.758 RESID 38 (F): CB 38.434 38.434 39.152 -0.718 RESID 38 (F): H 8.351 8.351 8.435 -0.084 RESID 40 (T): HA 3.777 3.777 3.882 -0.105 RESID 40 (T): CA 56.809 56.809 60.637 -3.828 RESID 40 (T): CB 64.518 64.518 69.622 -5.104 RESID 40 (T): H 7.802 7.802 7.610 0.192 RESID 41 (L): N 118.152 118.152 118.793 -0.641 RESID 41 (L): HA 4.431 4.431 4.401 0.030 RESID 41 (L): CA 52.594 52.594 53.581 -0.987 RESID 41 (L): CB 46.718 46.718 43.556 3.162 RESID 41 (L): H 5.742 5.742 7.289 -1.547 RESID 42 (N): N 118.219 118.219 118.695 -0.476 RESID 42 (N): HA 4.944 4.944 4.860 0.084 RESID 42 (N): CA 52.316 52.316 52.205 0.112 RESID 42 (N): CB 43.392 43.392 41.074 2.318 RESID 42 (N): H 8.192 8.192 8.486 -0.294 RESID 43 (E): N 121.201 121.201 125.832 -4.631 RESID 43 (E): HA 3.557 3.557 3.861 -0.304 RESID 43 (E): CA 58.368 58.368 58.307 0.061 RESID 43 (E): CB 29.362 29.362 29.690 -0.328 RESID 43 (E): H 8.686 8.686 8.984 -0.298 RESID 44 (G): N 114.085 114.085 115.650 -1.565 RESID 44 (G): CA 45.262 45.262 44.659 0.603 RESID 44 (G): H 9.050 9.050 8.669 0.381 RESID 45 (E): N 121.062 121.062 121.546 -0.484 RESID 45 (E): HA 4.169 4.169 4.203 -0.034 RESID 45 (E): CA 56.376 56.376 55.028 1.348 RESID 45 (E): CB 30.262 30.262 31.404 -1.142 RESID 45 (E): H 7.732 7.732 7.819 -0.087 RESID 46 (H): N 126.237 126.237 119.851 6.386 RESID 46 (H): HA 5.019 5.019 4.934 0.085 RESID 46 (H): CA 56.638 56.638 55.223 1.415 RESID 46 (H): CB 33.163 33.163 30.352 2.811 RESID 46 (H): H 8.779 8.779 7.821 0.958 RESID 47 (V): N 115.625 115.625 115.644 -0.019 RESID 47 (V): HA 5.353 5.353 4.826 0.527 RESID 47 (V): CA 58.866 58.866 60.067 -1.201 RESID 47 (V): CB 37.051 37.051 35.268 1.783 RESID 47 (V): H 8.542 8.542 9.152 -0.610 RESID 48 (E): N 114.841 114.841 125.514 -10.673 RESID 48 (E): HA 4.638 4.638 5.104 -0.466 RESID 48 (E): CA 55.993 55.993 55.144 0.849 RESID 48 (E): CB 26.162 26.162 32.255 -6.093 RESID 48 (E): H 9.064 9.064 8.455 0.609 RESID 49 (F): N 117.577 117.577 117.702 -0.125 RESID 49 (F): HA 5.225 5.225 5.171 0.054 RESID 49 (F): CA 56.659 56.659 56.536 0.123 RESID 49 (F): CB 40.430 40.430 42.153 -1.723 RESID 49 (F): H 8.625 8.625 8.637 -0.012 RESID 50 (E): N 110.691 110.691 124.553 -13.862 RESID 50 (E): HA 5.059 5.059 4.500 0.559 RESID 50 (E): CA 60.010 60.010 54.624 5.386 RESID 50 (E): CB 30.479 30.479 30.782 -0.303 RESID 50 (E): H 8.987 8.987 8.221 0.766 RESID 51 (V): N 121.237 121.237 121.468 -0.231 RESID 51 (V): HA 4.697 4.697 4.817 -0.120 RESID 51 (V): CA 61.447 61.447 61.821 -0.374 RESID 51 (V): CB 39.068 39.068 32.056 7.012 RESID 51 (V): H 8.666 8.666 8.218 0.448 RESID 52 (E): N 127.902 127.902 128.296 -0.394 RESID 52 (E): HA 4.678 4.678 4.846 -0.168 RESID 52 (E): CA 53.653 53.653 52.455 1.198 RESID 52 (E): CB 31.635 31.635 32.965 -1.330 RESID 52 (E): H 9.288 9.288 8.025 1.263 RESID 54 (G): H 9.310 9.310 8.468 0.842 RESID 55 (R): N 118.579 118.579 121.920 -3.341 RESID 55 (R): HA 4.518 4.518 4.501 0.017 RESID 55 (R): CA 58.203 58.203 55.608 2.595 RESID 55 (R): CB 33.244 33.244 32.790 0.454 RESID 55 (R): H 8.808 8.808 7.941 0.867 RESID 56 (G): N 113.954 113.954 106.598 7.356 RESID 56 (G): CA 44.341 44.341 43.566 0.775 RESID 56 (G): H 7.784 7.784 7.487 0.297 RESID 57 (G): N 123.476 123.476 108.393 15.083 RESID 57 (G): CA 44.903 44.903 46.738 -1.835 RESID 57 (G): H 8.631 8.631 7.777 0.854 RESID 58 (K): N 114.286 114.286 119.551 -5.265 RESID 58 (K): HA 4.338 4.338 4.200 0.138 RESID 58 (K): CA 55.243 55.243 56.254 -1.011 RESID 58 (K): CB 32.503 32.503 31.853 0.650 RESID 58 (K): H 8.155 8.155 7.717 0.438 RESID 59 (G): N 107.822 107.822 107.031 0.791 RESID 59 (G): CA 44.348 44.348 44.940 -0.592 RESID 59 (G): H 7.284 7.284 7.654 -0.370 RESID 60 (P): HA 4.869 4.869 4.852 0.017 RESID 60 (P): CA 63.185 63.185 62.721 0.464 RESID 60 (P): CB 32.891 32.891 31.266 1.625 RESID 61 (Q): N 125.734 125.734 124.096 1.638 RESID 61 (Q): HA 5.181 5.181 5.293 -0.112 RESID 61 (Q): CA 50.924 50.924 53.436 -2.512 RESID 61 (Q): CB 22.667 22.667 33.406 -10.739 RESID 61 (Q): H 8.814 8.814 8.054 0.760 RESID 62 (A): N 122.339 122.339 124.293 -1.954 RESID 62 (A): HA 5.051 5.051 4.579 0.472 RESID 62 (A): CA 51.065 51.065 51.695 -0.630 RESID 62 (A): CB 20.215 20.215 17.763 2.452 RESID 62 (A): H 8.976 8.976 8.935 0.041 RESID 63 (K): N 108.503 108.503 120.123 -11.620 RESID 63 (K): HA 4.616 4.616 3.961 0.655 RESID 63 (K): CA 53.434 53.434 58.836 -5.402 RESID 63 (K): H 9.213 9.213 7.985 1.228 RESID 64 (K): N 116.634 116.634 117.331 -0.697 RESID 64 (K): HA 4.132 4.132 4.549 -0.417 RESID 64 (K): CA 54.661 54.661 55.040 -0.379 RESID 64 (K): CB 38.255 38.255 32.844 5.411 RESID 64 (K): H 9.294 9.294 7.448 1.846 RESID 65 (V): N 118.143 118.143 125.467 -7.324 RESID 65 (V): HA 4.648 4.648 4.752 -0.104 RESID 65 (V): CA 63.462 63.462 60.343 3.119 RESID 65 (V): CB 31.514 31.514 34.975 -3.461 RESID 65 (V): H 8.124 8.124 7.979 0.145 RESID 66 (R): N 120.977 120.977 124.536 -3.559 RESID 66 (R): HA 4.765 4.765 4.814 -0.049 RESID 66 (R): CA 59.673 59.673 54.076 5.597 RESID 66 (R): CB 31.738 31.738 35.340 -3.603 RESID 66 (R): H 9.062 9.062 8.939 0.123 RESID 67 (R): N 119.118 119.118 122.022 -2.904 RESID 67 (R): HA 4.627 4.627 4.321 0.306 RESID 67 (R): CA 59.469 59.469 56.780 2.689 RESID 67 (R): CB 33.863 33.863 31.134 2.729 RESID 67 (R): H 8.651 8.651 8.608 0.043 N HA C CA CB H RESID 3 (K): -10.820 0.794 ----- 4.399 -4.472 -0.837 RESID 4 (G): -2.073 ----- ----- 0.942 ----- 0.150 RESID 5 (T): 5.598 0.055 ----- -2.422 1.641 0.072 RESID 6 (V): 5.354 -0.768 ----- 4.345 -2.331 0.563 RESID 7 (K): -24.472 0.022 ----- 0.073 0.627 0.448 RESID 8 (W): -4.915 -0.153 ----- -0.548 0.891 0.287 RESID 9 (F): -4.108 -0.877 ----- 2.613 1.125 0.707 RESID 10 (N): 2.278 0.432 ----- -0.216 0.235 0.562 RESID 11 (A): -0.046 -0.066 ----- -0.201 -0.058 0.435 RESID 12 (E): -2.182 0.392 ----- -1.848 1.082 -0.414 RESID 13 (K): -1.621 -0.220 ----- 0.603 0.202 -0.132 RESID 14 (G): -2.384 ----- ----- 1.508 ----- 0.033 RESID 15 (Y): -4.558 -0.033 ----- 0.905 2.057 -0.751 RESID 16 (G): 0.166 ----- ----- -0.583 ----- -0.385 RESID 17 (F): -3.291 -0.507 ----- 0.834 2.124 -0.666 RESID 18 (I): -0.375 -0.379 ----- 0.035 0.660 1.474 RESID 19 (Q): 4.675 -0.610 ----- 5.652 -1.455 0.469 RESID 20 (Q): ----- -0.000 ----- ----- ----- ----- RESID 21 (E): 2.963 0.447 ----- -1.601 0.797 0.148 RESID 22 (E): -1.805 0.042 ----- -2.214 ----- -0.108 RESID 23 (G): -2.746 ----- ----- 1.701 ----- -0.573 RESID 24 (P): ----- -0.465 ----- -5.349 0.651 ----- RESID 25 (D): 3.782 0.520 ----- 0.477 2.000 -0.411 RESID 26 (V): 1.568 0.147 ----- -0.084 -0.054 1.285 RESID 27 (F): 2.865 -0.616 ----- 0.311 0.182 0.351 RESID 28 (V): 0.972 -0.333 ----- -1.687 -1.335 -0.521 RESID 29 (H): 3.937 -0.577 ----- 0.521 -0.634 0.256 RESID 30 (F): 1.478 -0.590 ----- 0.110 -2.634 -0.957 RESID 31 (T): 7.369 -0.248 ----- -1.910 -5.672 -0.828 RESID 32 (A): 1.009 -0.249 ----- 0.812 0.205 0.111 RESID 33 (I): 0.085 0.025 ----- -0.535 -0.116 -0.042 RESID 34 (E): -1.340 -0.183 ----- -0.841 -0.625 0.720 RESID 35 (A): -6.246 0.027 ----- 2.221 -0.833 -0.328 RESID 36 (D): 0.279 -0.265 ----- 1.674 1.324 0.066 RESID 37 (G): -0.287 ----- ----- 0.038 ----- 0.615 RESID 38 (F): 0.439 -0.720 ----- 2.758 -0.718 -0.084 RESID 40 (T): ----- -0.105 ----- -3.828 -5.104 0.192 RESID 41 (L): -0.641 0.030 ----- -0.987 3.162 -1.547 RESID 42 (N): -0.476 0.084 ----- 0.112 2.318 -0.294 RESID 43 (E): -4.631 -0.304 ----- 0.061 -0.328 -0.298 RESID 44 (G): -1.565 ----- ----- 0.603 ----- 0.381 RESID 45 (E): -0.484 -0.034 ----- 1.348 -1.142 -0.087 RESID 46 (H): 6.386 0.085 ----- 1.415 2.811 0.958 RESID 47 (V): -0.019 0.527 ----- -1.201 1.783 -0.610 RESID 48 (E): -10.673 -0.466 ----- 0.849 -6.093 0.609 RESID 49 (F): -0.125 0.054 ----- 0.123 -1.723 -0.012 RESID 50 (E): -13.862 0.559 ----- 5.386 -0.303 0.766 RESID 51 (V): -0.231 -0.120 ----- -0.374 7.012 0.448 RESID 52 (E): -0.394 -0.168 ----- 1.198 -1.330 1.263 RESID 54 (G): ----- ----- ----- ----- ----- 0.842 RESID 55 (R): -3.341 0.017 ----- 2.595 0.454 0.867 RESID 56 (G): 7.356 ----- ----- 0.775 ----- 0.297 RESID 57 (G): 15.083 ----- ----- -1.835 ----- 0.854 RESID 58 (K): -5.265 0.138 ----- -1.011 0.650 0.438 RESID 59 (G): 0.791 ----- ----- -0.592 ----- -0.370 RESID 60 (P): ----- 0.017 ----- 0.464 1.625 ----- RESID 61 (Q): 1.638 -0.112 ----- -2.512 -10.739 0.760 RESID 62 (A): -1.954 0.472 ----- -0.630 2.452 0.041 RESID 63 (K): -11.620 0.655 ----- -5.402 ----- 1.228 RESID 64 (K): -0.697 -0.417 ----- -0.379 5.411 1.846 RESID 65 (V): -7.324 -0.104 ----- 3.119 -3.461 0.145 RESID 66 (R): -3.559 -0.049 ----- 5.597 -3.603 0.123 RESID 67 (R): -2.904 0.306 ----- 2.689 2.729 0.043 DATA CS_STAT_INFO N RMS: 5.769 ppm Count: 59 Average Difference: 1.117 +/- 5.708 ppm DATA CS_STAT_INFO HA RMS: 0.509 ppm Count: 74 Average Difference: -0.004 +/- 0.513 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.216 ppm Count: 62 Average Difference: -0.322 +/- 2.210 ppm DATA CS_STAT_INFO CB RMS: 2.892 ppm Count: 51 Average Difference: 0.197 +/- 2.914 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 61 Average Difference: -0.181 +/- 0.639 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 121.937 1.176 RESID 2 (K): HA 4.581 4.581 4.687 -0.106 RESID 2 (K): CA 53.431 53.431 53.715 -0.284 RESID 2 (K): CB 33.967 33.967 34.426 -0.459 RESID 2 (K): H 8.631 8.631 8.370 0.261 RESID 3 (K): N 107.836 107.836 117.666 -9.830 RESID 3 (K): HA 5.439 5.439 4.707 0.732 RESID 3 (K): CA 59.908 59.908 55.495 4.413 RESID 3 (K): CB 31.588 31.588 35.849 -4.261 RESID 3 (K): H 7.628 7.628 8.190 -0.562 RESID 4 (G): N 108.617 108.617 110.369 -1.752 RESID 4 (G): CA 46.333 46.333 45.600 0.733 RESID 4 (G): H 8.906 8.906 8.710 0.196 RESID 5 (T): N 119.761 119.761 114.747 5.014 RESID 5 (T): HA 5.071 5.071 4.886 0.185 RESID 5 (T): CA 58.661 58.661 61.200 -2.539 RESID 5 (T): CB 71.890 71.890 69.836 2.054 RESID 5 (T): H 8.174 8.174 8.149 0.025 RESID 6 (V): N 126.750 126.750 121.746 5.004 RESID 6 (V): HA 3.528 3.528 4.301 -0.773 RESID 6 (V): CA 64.982 64.982 60.706 4.276 RESID 6 (V): CB 31.519 31.519 33.716 -2.197 RESID 6 (V): H 8.852 8.852 8.402 0.450 RESID 7 (K): N 105.153 105.153 129.787 -24.634 RESID 7 (K): HA 4.165 4.165 4.129 0.036 RESID 7 (K): CA 58.873 58.873 58.958 -0.085 RESID 7 (K): CB 34.175 34.175 33.342 0.833 RESID 7 (K): H 9.168 9.168 8.735 0.433 RESID 8 (W): N 110.143 110.143 115.153 -5.010 RESID 8 (W): HA 4.581 4.581 4.794 -0.213 RESID 8 (W): CA 55.935 55.935 56.365 -0.430 RESID 8 (W): CB 30.650 30.650 29.751 0.899 RESID 8 (W): H 7.407 7.407 7.165 0.242 RESID 9 (F): N 120.125 120.125 124.676 -4.551 RESID 9 (F): HA 4.145 4.145 5.277 -1.132 RESID 9 (F): CA 59.379 59.379 56.691 2.688 RESID 9 (F): CB 42.214 42.214 40.540 1.674 RESID 9 (F): H 9.258 9.258 8.705 0.553 RESID 10 (N): N 127.516 127.516 126.273 1.243 RESID 10 (N): HA 4.942 4.942 4.787 0.155 RESID 10 (N): CA 51.906 51.906 53.183 -1.277 RESID 10 (N): CB 39.100 39.100 39.493 -0.393 RESID 10 (N): H 8.230 8.230 8.684 -0.454 RESID 11 (A): N 129.268 129.268 129.158 0.110 RESID 11 (A): HA 4.233 4.233 4.359 -0.126 RESID 11 (A): CA 54.086 54.086 54.495 -0.409 RESID 11 (A): CB 18.747 18.747 18.982 -0.235 RESID 11 (A): H 9.091 9.091 8.654 0.437 RESID 12 (E): N 116.380 116.380 118.299 -1.919 RESID 12 (E): HA 4.476 4.476 4.055 0.421 RESID 12 (E): CA 56.706 56.706 58.642 -1.936 RESID 12 (E): CB 30.691 30.691 29.144 1.547 RESID 12 (E): H 7.987 7.987 8.554 -0.567 RESID 13 (K): N 114.392 114.392 115.978 -1.586 RESID 13 (K): HA 4.274 4.274 4.291 -0.017 RESID 13 (K): CA 56.386 56.386 55.630 0.756 RESID 13 (K): CB 34.559 34.559 33.617 0.942 RESID 13 (K): H 7.309 7.309 7.795 -0.486 RESID 14 (G): N 105.948 105.948 107.390 -1.442 RESID 14 (G): CA 46.658 46.658 44.809 1.849 RESID 14 (G): H 8.278 8.278 8.068 0.210 RESID 15 (Y): N 111.785 111.785 118.152 -6.367 RESID 15 (Y): HA 4.934 4.934 5.271 -0.337 RESID 15 (Y): CA 55.327 55.327 55.160 0.167 RESID 15 (Y): CB 42.372 42.372 41.657 0.715 RESID 15 (Y): H 6.569 6.569 7.645 -1.076 RESID 16 (G): N 105.418 105.418 105.604 -0.186 RESID 16 (G): CA 44.883 44.883 45.456 -0.574 RESID 16 (G): H 7.830 7.830 8.681 -0.851 RESID 17 (F): N 114.432 114.432 117.887 -3.455 RESID 17 (F): HA 5.035 5.035 5.381 -0.346 RESID 17 (F): CA 56.843 56.843 56.122 0.721 RESID 17 (F): CB 45.454 45.454 43.038 2.416 RESID 17 (F): H 7.454 7.454 8.077 -0.623 RESID 18 (I): N 121.518 121.518 122.219 -0.701 RESID 18 (I): HA 4.129 4.129 4.547 -0.418 RESID 18 (I): CA 59.659 59.659 59.586 0.073 RESID 18 (I): CB 42.158 42.158 41.702 0.456 RESID 18 (I): H 9.396 9.396 7.796 1.600 RESID 19 (Q): N 126.502 126.502 121.901 4.601 RESID 19 (Q): HA 4.167 4.167 4.865 -0.698 RESID 19 (Q): CA 59.693 59.693 53.587 6.106 RESID 19 (Q): CB 30.170 30.170 31.595 -1.425 RESID 19 (Q): H 9.361 9.361 8.903 0.458 RESID 20 (Q): HA 4.717 4.717 4.827 -0.110 RESID 21 (E): N 122.894 122.894 119.338 3.556 RESID 21 (E): HA 4.630 4.630 4.050 0.580 RESID 21 (E): CA 56.686 56.686 58.504 -1.818 RESID 21 (E): CB 30.680 30.680 29.530 1.150 RESID 21 (E): H 9.160 9.160 8.938 0.222 RESID 22 (E): N 117.061 117.061 118.740 -1.679 RESID 22 (E): HA 4.543 4.543 4.109 0.434 RESID 22 (E): CA 53.828 53.828 58.212 -4.384 RESID 22 (E): H 7.926 7.926 8.329 -0.403 RESID 23 (G): N 107.682 107.682 105.758 1.924 RESID 23 (G): CA 45.988 45.988 44.950 1.038 RESID 23 (G): H 7.729 7.729 8.387 -0.658 RESID 24 (P): HA 4.137 4.137 4.723 -0.586 RESID 24 (P): CA 57.122 57.122 62.330 -5.208 RESID 24 (P): CB 33.407 33.407 32.033 1.374 RESID 25 (D): N 118.596 118.596 117.718 0.878 RESID 25 (D): HA 4.790 4.790 4.963 -0.173 RESID 25 (D): CA 55.450 55.450 52.984 2.466 RESID 25 (D): CB 41.367 41.367 41.863 -0.496 RESID 25 (D): H 8.072 8.072 8.295 -0.223 RESID 26 (V): N 120.823 120.823 117.071 3.752 RESID 26 (V): HA 4.301 4.301 4.085 0.216 RESID 26 (V): CA 60.962 60.962 60.681 0.281 RESID 26 (V): CB 34.708 34.708 35.812 -1.104 RESID 26 (V): H 9.284 9.284 8.050 1.234 RESID 27 (F): N 130.612 130.612 126.713 3.899 RESID 27 (F): HA 3.414 3.414 3.963 -0.549 RESID 27 (F): CA 58.799 58.799 56.067 2.732 RESID 27 (F): CB 40.113 40.113 39.961 0.152 RESID 27 (F): H 8.424 8.424 8.086 0.338 RESID 28 (V): N 124.051 124.051 123.340 0.711 RESID 28 (V): HA 4.363 4.363 4.795 -0.432 RESID 28 (V): CA 57.827 57.827 59.233 -1.406 RESID 28 (V): CB 34.377 34.377 35.901 -1.524 RESID 28 (V): H 7.451 7.451 8.450 -0.999 RESID 29 (H): N 127.054 127.054 123.540 3.514 RESID 29 (H): HA 4.588 4.588 5.417 -0.829 RESID 29 (H): CA 55.827 55.827 54.763 1.064 RESID 29 (H): CB 33.640 33.640 33.815 -0.175 RESID 29 (H): H 8.538 8.538 8.331 0.207 RESID 30 (F): N 122.786 122.786 122.064 0.722 RESID 30 (F): HA 3.918 3.918 4.385 -0.467 RESID 30 (F): CA 59.878 59.878 59.343 0.535 RESID 30 (F): CB 36.370 36.370 38.703 -2.333 RESID 30 (F): H 8.075 8.075 9.394 -1.319 RESID 31 (T): N 116.432 116.432 113.124 3.308 RESID 31 (T): HA 3.654 3.654 3.917 -0.263 RESID 31 (T): CA 60.134 60.134 62.071 -1.937 RESID 31 (T): CB 62.685 62.685 68.774 -6.089 RESID 31 (T): H 6.996 6.996 7.613 -0.617 RESID 32 (A): N 124.577 124.577 122.916 1.661 RESID 32 (A): HA 4.393 4.393 4.468 -0.075 RESID 32 (A): CA 52.621 52.621 52.028 0.593 RESID 32 (A): CB 21.069 21.069 20.988 0.080 RESID 32 (A): H 7.955 7.955 7.987 -0.032 RESID 33 (I): N 121.037 121.037 120.533 0.504 RESID 33 (I): HA 3.885 3.885 3.967 -0.082 RESID 33 (I): CA 62.796 62.796 63.212 -0.416 RESID 33 (I): CB 37.821 37.821 38.179 -0.358 RESID 33 (I): H 7.660 7.660 7.736 -0.076 RESID 34 (E): N 127.241 127.241 128.611 -1.370 RESID 34 (E): HA 4.305 4.305 4.567 -0.262 RESID 34 (E): CA 54.822 54.822 55.291 -0.469 RESID 34 (E): CB 28.145 28.145 29.289 -1.144 RESID 34 (E): H 8.910 8.910 8.261 0.649 RESID 35 (A): N 120.119 120.119 126.453 -6.334 RESID 35 (A): HA 4.623 4.623 4.565 0.058 RESID 35 (A): CA 53.525 53.525 50.885 2.640 RESID 35 (A): CB 20.402 20.402 20.397 0.005 RESID 35 (A): H 7.462 7.462 8.221 -0.759 RESID 36 (D): N 122.296 122.296 121.216 1.080 RESID 36 (D): HA 4.582 4.582 4.742 -0.160 RESID 36 (D): CA 54.932 54.932 53.679 1.253 RESID 36 (D): CB 41.105 41.105 39.935 1.170 RESID 36 (D): H 8.570 8.570 8.502 0.068 RESID 37 (G): N 109.695 109.695 107.692 2.003 RESID 37 (G): CA 44.566 44.566 44.439 0.127 RESID 37 (G): H 8.330 8.330 7.754 0.576 RESID 38 (F): N 123.422 123.422 120.616 2.806 RESID 38 (F): HA 4.046 4.046 4.482 -0.436 RESID 38 (F): CA 59.880 59.880 59.196 0.684 RESID 38 (F): CB 38.434 38.434 39.331 -0.897 RESID 38 (F): H 8.351 8.351 8.310 0.041 RESID 40 (T): HA 3.777 3.777 4.065 -0.288 RESID 40 (T): CA 56.809 56.809 59.593 -2.784 RESID 40 (T): CB 64.518 64.518 70.423 -5.905 RESID 40 (T): H 7.802 7.802 7.891 -0.089 RESID 41 (L): N 118.152 118.152 119.021 -0.869 RESID 41 (L): HA 4.431 4.431 4.457 -0.026 RESID 41 (L): CA 52.594 52.594 53.845 -1.251 RESID 41 (L): CB 46.718 46.718 44.183 2.535 RESID 41 (L): H 5.742 5.742 7.150 -1.408 RESID 42 (N): N 118.219 118.219 118.496 -0.277 RESID 42 (N): HA 4.944 4.944 4.910 0.034 RESID 42 (N): CA 52.316 52.316 52.263 0.053 RESID 42 (N): CB 43.392 43.392 41.280 2.112 RESID 42 (N): H 8.192 8.192 8.484 -0.292 RESID 43 (E): N 121.201 121.201 125.142 -3.941 RESID 43 (E): HA 3.557 3.557 3.998 -0.441 RESID 43 (E): CA 58.368 58.368 58.280 0.088 RESID 43 (E): CB 29.362 29.362 29.478 -0.116 RESID 43 (E): H 8.686 8.686 9.022 -0.336 RESID 44 (G): N 114.085 114.085 115.830 -1.745 RESID 44 (G): CA 45.262 45.262 44.505 0.757 RESID 44 (G): H 9.050 9.050 8.591 0.459 RESID 45 (E): N 121.062 121.062 121.936 -0.874 RESID 45 (E): HA 4.169 4.169 4.185 -0.016 RESID 45 (E): CA 56.376 56.376 55.191 1.185 RESID 45 (E): CB 30.262 30.262 31.346 -1.084 RESID 45 (E): H 7.732 7.732 7.978 -0.246 RESID 46 (H): N 126.237 126.237 119.676 6.561 RESID 46 (H): HA 5.019 5.019 4.925 0.094 RESID 46 (H): CA 56.638 56.638 55.317 1.321 RESID 46 (H): CB 33.163 33.163 30.152 3.011 RESID 46 (H): H 8.779 8.779 7.742 1.037 RESID 47 (V): N 115.625 115.625 115.228 0.397 RESID 47 (V): HA 5.353 5.353 4.976 0.377 RESID 47 (V): CA 58.866 58.866 60.325 -1.459 RESID 47 (V): CB 37.051 37.051 35.335 1.716 RESID 47 (V): H 8.542 8.542 9.187 -0.645 RESID 48 (E): N 114.841 114.841 123.831 -8.990 RESID 48 (E): HA 4.638 4.638 5.097 -0.459 RESID 48 (E): CA 55.993 55.993 55.529 0.464 RESID 48 (E): CB 26.162 26.162 31.496 -5.334 RESID 48 (E): H 9.064 9.064 8.467 0.597 RESID 49 (F): N 117.577 117.577 115.937 1.640 RESID 49 (F): HA 5.225 5.225 5.122 0.103 RESID 49 (F): CA 56.659 56.659 56.575 0.084 RESID 49 (F): CB 40.430 40.430 42.306 -1.875 RESID 49 (F): H 8.625 8.625 8.701 -0.076 RESID 50 (E): N 110.691 110.691 124.593 -13.902 RESID 50 (E): HA 5.059 5.059 4.517 0.542 RESID 50 (E): CA 60.010 60.010 54.695 5.315 RESID 50 (E): CB 30.479 30.479 30.721 -0.242 RESID 50 (E): H 8.987 8.987 8.272 0.715 RESID 51 (V): N 121.237 121.237 121.781 -0.544 RESID 51 (V): HA 4.697 4.697 4.849 -0.152 RESID 51 (V): CA 61.447 61.447 61.556 -0.109 RESID 51 (V): CB 39.068 39.068 31.892 7.176 RESID 51 (V): H 8.666 8.666 8.200 0.466 RESID 52 (E): N 127.902 127.902 128.889 -0.987 RESID 52 (E): HA 4.678 4.678 4.918 -0.240 RESID 52 (E): CA 53.653 53.653 52.471 1.181 RESID 52 (E): CB 31.635 31.635 32.138 -0.503 RESID 52 (E): H 9.288 9.288 8.110 1.178 RESID 54 (G): H 9.310 9.310 8.488 0.822 RESID 55 (R): N 118.579 118.579 121.452 -2.873 RESID 55 (R): HA 4.518 4.518 4.457 0.061 RESID 55 (R): CA 58.203 58.203 55.621 2.582 RESID 55 (R): CB 33.244 33.244 32.740 0.503 RESID 55 (R): H 8.808 8.808 7.848 0.960 RESID 56 (G): N 113.954 113.954 106.657 7.297 RESID 56 (G): CA 44.341 44.341 43.728 0.613 RESID 56 (G): H 7.784 7.784 7.528 0.256 RESID 57 (G): N 123.476 123.476 108.887 14.589 RESID 57 (G): CA 44.903 44.903 46.984 -2.082 RESID 57 (G): H 8.631 8.631 8.202 0.429 RESID 58 (K): N 114.286 114.286 119.966 -5.680 RESID 58 (K): HA 4.338 4.338 4.333 0.005 RESID 58 (K): CA 55.243 55.243 56.151 -0.909 RESID 58 (K): CB 32.503 32.503 31.509 0.994 RESID 58 (K): H 8.155 8.155 8.210 -0.055 RESID 59 (G): N 107.822 107.822 107.484 0.338 RESID 59 (G): CA 44.348 44.348 44.990 -0.642 RESID 59 (G): H 7.284 7.284 7.849 -0.565 RESID 60 (P): HA 4.869 4.869 4.879 -0.010 RESID 60 (P): CA 63.185 63.185 62.724 0.461 RESID 60 (P): CB 32.891 32.891 31.157 1.734 RESID 61 (Q): N 125.734 125.734 124.313 1.421 RESID 61 (Q): HA 5.181 5.181 5.219 -0.038 RESID 61 (Q): CA 50.924 50.924 53.389 -2.465 RESID 61 (Q): CB 22.667 22.667 33.223 -10.556 RESID 61 (Q): H 8.814 8.814 8.039 0.775 RESID 62 (A): N 122.339 122.339 124.822 -2.483 RESID 62 (A): HA 5.051 5.051 4.552 0.499 RESID 62 (A): CA 51.065 51.065 51.785 -0.720 RESID 62 (A): CB 20.215 20.215 17.788 2.427 RESID 62 (A): H 8.976 8.976 8.894 0.082 RESID 63 (K): N 108.503 108.503 120.128 -11.625 RESID 63 (K): HA 4.616 4.616 3.937 0.679 RESID 63 (K): CA 53.434 53.434 58.751 -5.317 RESID 63 (K): H 9.213 9.213 8.099 1.114 RESID 64 (K): N 116.634 116.634 117.882 -1.248 RESID 64 (K): HA 4.132 4.132 4.549 -0.417 RESID 64 (K): CA 54.661 54.661 55.208 -0.547 RESID 64 (K): CB 38.255 38.255 32.934 5.321 RESID 64 (K): H 9.294 9.294 7.413 1.881 RESID 65 (V): N 118.143 118.143 125.570 -7.427 RESID 65 (V): HA 4.648 4.648 4.704 -0.056 RESID 65 (V): CA 63.462 63.462 60.662 2.800 RESID 65 (V): CB 31.514 31.514 35.084 -3.570 RESID 65 (V): H 8.124 8.124 7.993 0.131 RESID 66 (R): N 120.977 120.977 124.677 -3.700 RESID 66 (R): HA 4.765 4.765 4.896 -0.131 RESID 66 (R): CA 59.673 59.673 53.528 6.145 RESID 66 (R): CB 31.738 31.738 34.700 -2.962 RESID 66 (R): H 9.062 9.062 8.953 0.109 RESID 67 (R): N 119.118 119.118 121.951 -2.833 RESID 67 (R): HA 4.627 4.627 4.362 0.265 RESID 67 (R): CA 59.469 59.469 56.546 2.923 RESID 67 (R): CB 33.863 33.863 31.021 2.842 RESID 67 (R): H 8.651 8.651 8.609 0.042 N HA C CA CB H RESID 3 (K): -9.830 0.732 ----- 4.413 -4.261 -0.562 RESID 4 (G): -1.752 ----- ----- 0.733 ----- 0.196 RESID 5 (T): 5.014 0.185 ----- -2.539 2.054 0.025 RESID 6 (V): 5.004 -0.773 ----- 4.276 -2.197 0.450 RESID 7 (K): -24.634 0.036 ----- -0.085 0.833 0.433 RESID 8 (W): -5.010 -0.213 ----- -0.430 0.899 0.242 RESID 9 (F): -4.551 -1.132 ----- 2.688 1.674 0.553 RESID 10 (N): 1.243 0.155 ----- -1.277 -0.393 -0.454 RESID 11 (A): 0.110 -0.126 ----- -0.409 -0.235 0.437 RESID 12 (E): -1.919 0.421 ----- -1.936 1.547 -0.567 RESID 13 (K): -1.586 -0.017 ----- 0.756 0.942 -0.486 RESID 14 (G): -1.442 ----- ----- 1.849 ----- 0.210 RESID 15 (Y): -6.367 -0.337 ----- 0.167 0.715 -1.076 RESID 16 (G): -0.186 ----- ----- -0.574 ----- -0.851 RESID 17 (F): -3.455 -0.346 ----- 0.721 2.416 -0.623 RESID 18 (I): -0.701 -0.418 ----- 0.073 0.456 1.600 RESID 19 (Q): 4.601 -0.698 ----- 6.106 -1.425 0.458 RESID 20 (Q): ----- -0.110 ----- ----- ----- ----- RESID 21 (E): 3.556 0.580 ----- -1.818 1.150 0.222 RESID 22 (E): -1.679 0.434 ----- -4.384 ----- -0.403 RESID 23 (G): 1.924 ----- ----- 1.038 ----- -0.658 RESID 24 (P): ----- -0.586 ----- -5.208 1.374 ----- RESID 25 (D): 0.878 -0.173 ----- 2.466 -0.496 -0.223 RESID 26 (V): 3.752 0.216 ----- 0.281 -1.104 1.234 RESID 27 (F): 3.899 -0.549 ----- 2.732 0.152 0.338 RESID 28 (V): 0.711 -0.432 ----- -1.406 -1.524 -0.999 RESID 29 (H): 3.514 -0.829 ----- 1.064 -0.175 0.207 RESID 30 (F): 0.722 -0.467 ----- 0.535 -2.333 -1.319 RESID 31 (T): 3.308 -0.263 ----- -1.937 -6.089 -0.617 RESID 32 (A): 1.661 -0.075 ----- 0.593 0.080 -0.032 RESID 33 (I): 0.504 -0.082 ----- -0.416 -0.358 -0.076 RESID 34 (E): -1.370 -0.262 ----- -0.469 -1.144 0.649 RESID 35 (A): -6.334 0.058 ----- 2.640 0.005 -0.759 RESID 36 (D): 1.080 -0.160 ----- 1.253 1.170 0.068 RESID 37 (G): 2.003 ----- ----- 0.127 ----- 0.576 RESID 38 (F): 2.806 -0.436 ----- 0.684 -0.897 0.041 RESID 40 (T): ----- -0.288 ----- -2.784 -5.905 -0.089 RESID 41 (L): -0.869 -0.026 ----- -1.251 2.535 -1.408 RESID 42 (N): -0.277 0.034 ----- 0.053 2.112 -0.292 RESID 43 (E): -3.941 -0.441 ----- 0.088 -0.116 -0.336 RESID 44 (G): -1.745 ----- ----- 0.757 ----- 0.459 RESID 45 (E): -0.874 -0.016 ----- 1.185 -1.084 -0.246 RESID 46 (H): 6.561 0.094 ----- 1.321 3.011 1.037 RESID 47 (V): 0.397 0.377 ----- -1.459 1.716 -0.645 RESID 48 (E): -8.990 -0.459 ----- 0.464 -5.334 0.597 RESID 49 (F): 1.640 0.103 ----- 0.084 -1.875 -0.076 RESID 50 (E): -13.902 0.542 ----- 5.315 -0.242 0.715 RESID 51 (V): -0.544 -0.152 ----- -0.109 7.176 0.466 RESID 52 (E): -0.987 -0.240 ----- 1.181 -0.503 1.178 RESID 54 (G): ----- ----- ----- ----- ----- 0.822 RESID 55 (R): -2.873 0.061 ----- 2.582 0.503 0.960 RESID 56 (G): 7.297 ----- ----- 0.613 ----- 0.256 RESID 57 (G): 14.589 ----- ----- -2.082 ----- 0.429 RESID 58 (K): -5.680 0.005 ----- -0.909 0.994 -0.055 RESID 59 (G): 0.338 ----- ----- -0.642 ----- -0.565 RESID 60 (P): ----- -0.010 ----- 0.461 1.734 ----- RESID 61 (Q): 1.421 -0.038 ----- -2.465 -10.556 0.775 RESID 62 (A): -2.483 0.499 ----- -0.720 2.427 0.082 RESID 63 (K): -11.625 0.679 ----- -5.317 ----- 1.114 RESID 64 (K): -1.248 -0.417 ----- -0.547 5.321 1.881 RESID 65 (V): -7.427 -0.056 ----- 2.800 -3.570 0.131 RESID 66 (R): -3.700 -0.131 ----- 6.145 -2.962 0.109 RESID 67 (R): -2.833 0.265 ----- 2.923 2.842 0.042 DATA CS_STAT_INFO N RMS: 5.659 ppm Count: 59 Average Difference: 1.036 +/- 5.611 ppm DATA CS_STAT_INFO HA RMS: 0.542 ppm Count: 74 Average Difference: 0.026 +/- 0.545 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.301 ppm Count: 62 Average Difference: -0.318 +/- 2.298 ppm DATA CS_STAT_INFO CB RMS: 2.867 ppm Count: 51 Average Difference: 0.184 +/- 2.889 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 61 Average Difference: -0.096 +/- 0.677 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 120.573 2.540 RESID 2 (K): HA 4.581 4.581 4.488 0.093 RESID 2 (K): CA 53.431 53.431 54.046 -0.615 RESID 2 (K): CB 33.967 33.967 34.543 -0.576 RESID 2 (K): H 8.631 8.631 7.811 0.820 RESID 3 (K): N 107.836 107.836 121.002 -13.166 RESID 3 (K): HA 5.439 5.439 4.795 0.644 RESID 3 (K): CA 59.908 59.908 55.274 4.634 RESID 3 (K): CB 31.588 31.588 35.001 -3.413 RESID 3 (K): H 7.628 7.628 8.560 -0.932 RESID 4 (G): N 108.617 108.617 110.374 -1.757 RESID 4 (G): CA 46.333 46.333 45.498 0.835 RESID 4 (G): H 8.906 8.906 8.648 0.258 RESID 5 (T): N 119.761 119.761 114.946 4.815 RESID 5 (T): HA 5.071 5.071 4.916 0.155 RESID 5 (T): CA 58.661 58.661 61.758 -3.097 RESID 5 (T): CB 71.890 71.890 69.886 2.003 RESID 5 (T): H 8.174 8.174 8.156 0.018 RESID 6 (V): N 126.750 126.750 124.388 2.362 RESID 6 (V): HA 3.528 3.528 3.884 -0.356 RESID 6 (V): CA 64.982 64.982 62.317 2.665 RESID 6 (V): CB 31.519 31.519 33.052 -1.533 RESID 6 (V): H 8.852 8.852 8.565 0.287 RESID 7 (K): N 105.153 105.153 130.405 -25.252 RESID 7 (K): HA 4.165 4.165 4.184 -0.019 RESID 7 (K): CA 58.873 58.873 58.707 0.166 RESID 7 (K): CB 34.175 34.175 33.609 0.566 RESID 7 (K): H 9.168 9.168 8.445 0.723 RESID 8 (W): N 110.143 110.143 115.660 -5.517 RESID 8 (W): HA 4.581 4.581 4.733 -0.152 RESID 8 (W): CA 55.935 55.935 56.636 -0.701 RESID 8 (W): CB 30.650 30.650 30.139 0.511 RESID 8 (W): H 7.407 7.407 7.270 0.137 RESID 9 (F): N 120.125 120.125 124.389 -4.264 RESID 9 (F): HA 4.145 4.145 4.983 -0.838 RESID 9 (F): CA 59.379 59.379 57.249 2.130 RESID 9 (F): CB 42.214 42.214 41.438 0.776 RESID 9 (F): H 9.258 9.258 8.621 0.637 RESID 10 (N): N 127.516 127.516 126.055 1.461 RESID 10 (N): HA 4.942 4.942 4.761 0.181 RESID 10 (N): CA 51.906 51.906 51.811 0.095 RESID 10 (N): CB 39.100 39.100 38.962 0.138 RESID 10 (N): H 8.230 8.230 8.056 0.174 RESID 11 (A): N 129.268 129.268 129.126 0.142 RESID 11 (A): HA 4.233 4.233 4.142 0.091 RESID 11 (A): CA 54.086 54.086 54.387 -0.301 RESID 11 (A): CB 18.747 18.747 19.111 -0.364 RESID 11 (A): H 9.091 9.091 8.215 0.876 RESID 12 (E): N 116.380 116.380 117.242 -0.862 RESID 12 (E): HA 4.476 4.476 4.090 0.386 RESID 12 (E): CA 56.706 56.706 58.628 -1.922 RESID 12 (E): CB 30.691 30.691 29.460 1.230 RESID 12 (E): H 7.987 7.987 8.267 -0.280 RESID 13 (K): N 114.392 114.392 116.167 -1.775 RESID 13 (K): HA 4.274 4.274 4.457 -0.183 RESID 13 (K): CA 56.386 56.386 55.684 0.702 RESID 13 (K): CB 34.559 34.559 34.114 0.445 RESID 13 (K): H 7.309 7.309 7.661 -0.352 RESID 14 (G): N 105.948 105.948 107.768 -1.820 RESID 14 (G): CA 46.658 46.658 45.364 1.294 RESID 14 (G): H 8.278 8.278 8.500 -0.222 RESID 15 (Y): N 111.785 111.785 116.560 -4.775 RESID 15 (Y): HA 4.934 4.934 4.943 -0.009 RESID 15 (Y): CA 55.327 55.327 53.893 1.434 RESID 15 (Y): CB 42.372 42.372 39.682 2.690 RESID 15 (Y): H 6.569 6.569 7.425 -0.856 RESID 16 (G): N 105.418 105.418 104.968 0.450 RESID 16 (G): CA 44.883 44.883 45.320 -0.437 RESID 16 (G): H 7.830 7.830 7.883 -0.053 RESID 17 (F): N 114.432 114.432 116.511 -2.079 RESID 17 (F): HA 5.035 5.035 5.363 -0.328 RESID 17 (F): CA 56.843 56.843 56.018 0.825 RESID 17 (F): CB 45.454 45.454 43.480 1.974 RESID 17 (F): H 7.454 7.454 7.886 -0.432 RESID 18 (I): N 121.518 121.518 120.830 0.688 RESID 18 (I): HA 4.129 4.129 4.102 0.027 RESID 18 (I): CA 59.659 59.659 60.107 -0.448 RESID 18 (I): CB 42.158 42.158 40.602 1.556 RESID 18 (I): H 9.396 9.396 7.857 1.539 RESID 19 (Q): N 126.502 126.502 122.812 3.690 RESID 19 (Q): HA 4.167 4.167 4.791 -0.624 RESID 19 (Q): CA 59.693 59.693 53.465 6.228 RESID 19 (Q): CB 30.170 30.170 29.129 1.041 RESID 19 (Q): H 9.361 9.361 8.639 0.722 RESID 20 (Q): HA 4.717 4.717 4.790 -0.073 RESID 21 (E): N 122.894 122.894 118.906 3.988 RESID 21 (E): HA 4.630 4.630 4.127 0.503 RESID 21 (E): CA 56.686 56.686 58.361 -1.675 RESID 21 (E): CB 30.680 30.680 29.500 1.180 RESID 21 (E): H 9.160 9.160 8.919 0.241 RESID 22 (E): N 117.061 117.061 118.971 -1.910 RESID 22 (E): HA 4.543 4.543 4.158 0.385 RESID 22 (E): CA 53.828 53.828 58.451 -4.623 RESID 22 (E): H 7.926 7.926 8.384 -0.458 RESID 23 (G): N 107.682 107.682 106.325 1.357 RESID 23 (G): CA 45.988 45.988 44.992 0.996 RESID 23 (G): H 7.729 7.729 8.143 -0.414 RESID 24 (P): HA 4.137 4.137 4.683 -0.546 RESID 24 (P): CA 57.122 57.122 62.308 -5.186 RESID 24 (P): CB 33.407 33.407 32.062 1.345 RESID 25 (D): N 118.596 118.596 118.603 -0.007 RESID 25 (D): HA 4.790 4.790 4.985 -0.195 RESID 25 (D): CA 55.450 55.450 53.910 1.540 RESID 25 (D): CB 41.367 41.367 41.800 -0.433 RESID 25 (D): H 8.072 8.072 8.332 -0.260 RESID 26 (V): N 120.823 120.823 118.420 2.403 RESID 26 (V): HA 4.301 4.301 4.288 0.013 RESID 26 (V): CA 60.962 60.962 60.936 0.026 RESID 26 (V): CB 34.708 34.708 36.022 -1.314 RESID 26 (V): H 9.284 9.284 7.945 1.339 RESID 27 (F): N 130.612 130.612 127.287 3.325 RESID 27 (F): HA 3.414 3.414 4.180 -0.766 RESID 27 (F): CA 58.799 58.799 57.167 1.632 RESID 27 (F): CB 40.113 40.113 40.127 -0.014 RESID 27 (F): H 8.424 8.424 8.274 0.150 RESID 28 (V): N 124.051 124.051 123.060 0.991 RESID 28 (V): HA 4.363 4.363 4.606 -0.243 RESID 28 (V): CA 57.827 57.827 59.384 -1.557 RESID 28 (V): CB 34.377 34.377 35.544 -1.167 RESID 28 (V): H 7.451 7.451 7.993 -0.542 RESID 29 (H): N 127.054 127.054 123.199 3.855 RESID 29 (H): HA 4.588 4.588 5.063 -0.475 RESID 29 (H): CA 55.827 55.827 55.077 0.750 RESID 29 (H): CB 33.640 33.640 34.068 -0.428 RESID 29 (H): H 8.538 8.538 8.207 0.332 RESID 30 (F): N 122.786 122.786 121.406 1.380 RESID 30 (F): HA 3.918 3.918 4.519 -0.601 RESID 30 (F): CA 59.878 59.878 59.848 0.030 RESID 30 (F): CB 36.370 36.370 38.986 -2.616 RESID 30 (F): H 8.075 8.075 8.898 -0.823 RESID 31 (T): N 116.432 116.432 112.597 3.835 RESID 31 (T): HA 3.654 3.654 3.969 -0.315 RESID 31 (T): CA 60.134 60.134 62.203 -2.068 RESID 31 (T): CB 62.685 62.685 69.032 -6.347 RESID 31 (T): H 6.996 6.996 7.732 -0.736 RESID 32 (A): N 124.577 124.577 121.626 2.951 RESID 32 (A): HA 4.393 4.393 4.642 -0.249 RESID 32 (A): CA 52.621 52.621 51.287 1.334 RESID 32 (A): CB 21.069 21.069 20.703 0.366 RESID 32 (A): H 7.955 7.955 7.756 0.199 RESID 33 (I): N 121.037 121.037 120.553 0.484 RESID 33 (I): HA 3.885 3.885 3.913 -0.028 RESID 33 (I): CA 62.796 62.796 62.941 -0.145 RESID 33 (I): CB 37.821 37.821 38.174 -0.353 RESID 33 (I): H 7.660 7.660 7.547 0.113 RESID 34 (E): N 127.241 127.241 128.705 -1.464 RESID 34 (E): HA 4.305 4.305 4.509 -0.204 RESID 34 (E): CA 54.822 54.822 55.556 -0.734 RESID 34 (E): CB 28.145 28.145 28.715 -0.570 RESID 34 (E): H 8.910 8.910 8.195 0.715 RESID 35 (A): N 120.119 120.119 126.202 -6.083 RESID 35 (A): HA 4.623 4.623 4.585 0.038 RESID 35 (A): CA 53.525 53.525 51.187 2.338 RESID 35 (A): CB 20.402 20.402 21.169 -0.767 RESID 35 (A): H 7.462 7.462 7.825 -0.363 RESID 36 (D): N 122.296 122.296 121.367 0.929 RESID 36 (D): HA 4.582 4.582 4.713 -0.131 RESID 36 (D): CA 54.932 54.932 53.935 0.997 RESID 36 (D): CB 41.105 41.105 39.885 1.220 RESID 36 (D): H 8.570 8.570 8.455 0.115 RESID 37 (G): N 109.695 109.695 110.692 -0.997 RESID 37 (G): CA 44.566 44.566 44.381 0.185 RESID 37 (G): H 8.330 8.330 7.750 0.580 RESID 38 (F): N 123.422 123.422 119.148 4.274 RESID 38 (F): HA 4.046 4.046 5.053 -1.007 RESID 38 (F): CA 59.880 59.880 57.238 2.642 RESID 38 (F): CB 38.434 38.434 39.657 -1.223 RESID 38 (F): H 8.351 8.351 8.198 0.153 RESID 40 (T): HA 3.777 3.777 4.298 -0.521 RESID 40 (T): CA 56.809 56.809 60.788 -3.979 RESID 40 (T): CB 64.518 64.518 70.494 -5.976 RESID 40 (T): H 7.802 7.802 8.105 -0.303 RESID 41 (L): N 118.152 118.152 119.071 -0.919 RESID 41 (L): HA 4.431 4.431 4.416 0.015 RESID 41 (L): CA 52.594 52.594 53.091 -0.497 RESID 41 (L): CB 46.718 46.718 43.409 3.309 RESID 41 (L): H 5.742 5.742 7.296 -1.554 RESID 42 (N): N 118.219 118.219 118.783 -0.564 RESID 42 (N): HA 4.944 4.944 4.886 0.058 RESID 42 (N): CA 52.316 52.316 52.277 0.039 RESID 42 (N): CB 43.392 43.392 40.783 2.609 RESID 42 (N): H 8.192 8.192 8.537 -0.345 RESID 43 (E): N 121.201 121.201 126.079 -4.878 RESID 43 (E): HA 3.557 3.557 3.913 -0.356 RESID 43 (E): CA 58.368 58.368 58.176 0.192 RESID 43 (E): CB 29.362 29.362 29.512 -0.150 RESID 43 (E): H 8.686 8.686 9.034 -0.348 RESID 44 (G): N 114.085 114.085 115.719 -1.634 RESID 44 (G): CA 45.262 45.262 44.568 0.694 RESID 44 (G): H 9.050 9.050 8.567 0.483 RESID 45 (E): N 121.062 121.062 121.245 -0.183 RESID 45 (E): HA 4.169 4.169 4.285 -0.116 RESID 45 (E): CA 56.376 56.376 54.617 1.759 RESID 45 (E): CB 30.262 30.262 31.641 -1.379 RESID 45 (E): H 7.732 7.732 7.910 -0.178 RESID 46 (H): N 126.237 126.237 120.394 5.843 RESID 46 (H): HA 5.019 5.019 4.909 0.110 RESID 46 (H): CA 56.638 56.638 55.275 1.363 RESID 46 (H): CB 33.163 33.163 30.145 3.018 RESID 46 (H): H 8.779 8.779 7.838 0.941 RESID 47 (V): N 115.625 115.625 115.701 -0.076 RESID 47 (V): HA 5.353 5.353 4.854 0.499 RESID 47 (V): CA 58.866 58.866 60.112 -1.246 RESID 47 (V): CB 37.051 37.051 35.193 1.859 RESID 47 (V): H 8.542 8.542 9.016 -0.474 RESID 48 (E): N 114.841 114.841 124.809 -9.968 RESID 48 (E): HA 4.638 4.638 5.262 -0.624 RESID 48 (E): CA 55.993 55.993 54.783 1.210 RESID 48 (E): CB 26.162 26.162 32.610 -6.448 RESID 48 (E): H 9.064 9.064 8.418 0.646 RESID 49 (F): N 117.577 117.577 117.435 0.142 RESID 49 (F): HA 5.225 5.225 5.230 -0.005 RESID 49 (F): CA 56.659 56.659 56.485 0.174 RESID 49 (F): CB 40.430 40.430 42.177 -1.747 RESID 49 (F): H 8.625 8.625 8.986 -0.361 RESID 50 (E): N 110.691 110.691 124.547 -13.856 RESID 50 (E): HA 5.059 5.059 4.610 0.449 RESID 50 (E): CA 60.010 60.010 54.312 5.698 RESID 50 (E): CB 30.479 30.479 30.886 -0.407 RESID 50 (E): H 8.987 8.987 8.550 0.437 RESID 51 (V): N 121.237 121.237 121.869 -0.632 RESID 51 (V): HA 4.697 4.697 4.820 -0.123 RESID 51 (V): CA 61.447 61.447 61.742 -0.295 RESID 51 (V): CB 39.068 39.068 31.924 7.144 RESID 51 (V): H 8.666 8.666 8.252 0.414 RESID 52 (E): N 127.902 127.902 128.312 -0.410 RESID 52 (E): HA 4.678 4.678 4.830 -0.152 RESID 52 (E): CA 53.653 53.653 52.860 0.793 RESID 52 (E): CB 31.635 31.635 32.010 -0.375 RESID 52 (E): H 9.288 9.288 8.189 1.099 RESID 54 (G): H 9.310 9.310 8.554 0.756 RESID 55 (R): N 118.579 118.579 121.892 -3.313 RESID 55 (R): HA 4.518 4.518 4.534 -0.016 RESID 55 (R): CA 58.203 58.203 55.682 2.521 RESID 55 (R): CB 33.244 33.244 32.764 0.480 RESID 55 (R): H 8.808 8.808 7.956 0.852 RESID 56 (G): N 113.954 113.954 106.697 7.257 RESID 56 (G): CA 44.341 44.341 43.777 0.564 RESID 56 (G): H 7.784 7.784 7.610 0.174 RESID 57 (G): N 123.476 123.476 108.492 14.984 RESID 57 (G): CA 44.903 44.903 46.861 -1.958 RESID 57 (G): H 8.631 8.631 8.331 0.300 RESID 58 (K): N 114.286 114.286 119.654 -5.368 RESID 58 (K): HA 4.338 4.338 4.135 0.203 RESID 58 (K): CA 55.243 55.243 56.135 -0.892 RESID 58 (K): CB 32.503 32.503 31.539 0.964 RESID 58 (K): H 8.155 8.155 7.618 0.537 RESID 59 (G): N 107.822 107.822 107.202 0.620 RESID 59 (G): CA 44.348 44.348 44.942 -0.594 RESID 59 (G): H 7.284 7.284 7.729 -0.445 RESID 60 (P): HA 4.869 4.869 4.910 -0.041 RESID 60 (P): CA 63.185 63.185 62.756 0.429 RESID 60 (P): CB 32.891 32.891 31.330 1.561 RESID 61 (Q): N 125.734 125.734 124.202 1.532 RESID 61 (Q): HA 5.181 5.181 5.322 -0.141 RESID 61 (Q): CA 50.924 50.924 53.444 -2.520 RESID 61 (Q): CB 22.667 22.667 33.477 -10.810 RESID 61 (Q): H 8.814 8.814 8.095 0.719 RESID 62 (A): N 122.339 122.339 124.756 -2.417 RESID 62 (A): HA 5.051 5.051 4.551 0.500 RESID 62 (A): CA 51.065 51.065 51.862 -0.797 RESID 62 (A): CB 20.215 20.215 17.855 2.360 RESID 62 (A): H 8.976 8.976 8.946 0.030 RESID 63 (K): N 108.503 108.503 119.265 -10.762 RESID 63 (K): HA 4.616 4.616 4.020 0.596 RESID 63 (K): CA 53.434 53.434 58.519 -5.085 RESID 63 (K): H 9.213 9.213 8.050 1.163 RESID 64 (K): N 116.634 116.634 118.766 -2.132 RESID 64 (K): HA 4.132 4.132 4.477 -0.345 RESID 64 (K): CA 54.661 54.661 55.302 -0.641 RESID 64 (K): CB 38.255 38.255 33.450 4.805 RESID 64 (K): H 9.294 9.294 7.496 1.798 RESID 65 (V): N 118.143 118.143 125.192 -7.049 RESID 65 (V): HA 4.648 4.648 4.807 -0.159 RESID 65 (V): CA 63.462 63.462 60.155 3.307 RESID 65 (V): CB 31.514 31.514 34.890 -3.376 RESID 65 (V): H 8.124 8.124 8.028 0.096 RESID 66 (R): N 120.977 120.977 124.912 -3.935 RESID 66 (R): HA 4.765 4.765 4.811 -0.046 RESID 66 (R): CA 59.673 59.673 53.312 6.362 RESID 66 (R): CB 31.738 31.738 35.206 -3.468 RESID 66 (R): H 9.062 9.062 8.864 0.198 RESID 67 (R): N 119.118 119.118 122.304 -3.186 RESID 67 (R): HA 4.627 4.627 4.426 0.201 RESID 67 (R): CA 59.469 59.469 56.004 3.465 RESID 67 (R): CB 33.863 33.863 30.871 2.992 RESID 67 (R): H 8.651 8.651 8.609 0.042 N HA C CA CB H RESID 3 (K): -13.166 0.644 ----- 4.634 -3.413 -0.932 RESID 4 (G): -1.757 ----- ----- 0.835 ----- 0.258 RESID 5 (T): 4.815 0.155 ----- -3.097 2.003 0.018 RESID 6 (V): 2.362 -0.356 ----- 2.665 -1.533 0.287 RESID 7 (K): -25.252 -0.019 ----- 0.166 0.566 0.723 RESID 8 (W): -5.517 -0.152 ----- -0.701 0.511 0.137 RESID 9 (F): -4.264 -0.838 ----- 2.130 0.776 0.637 RESID 10 (N): 1.461 0.181 ----- 0.095 0.138 0.174 RESID 11 (A): 0.142 0.091 ----- -0.301 -0.364 0.876 RESID 12 (E): -0.862 0.386 ----- -1.922 1.230 -0.280 RESID 13 (K): -1.775 -0.183 ----- 0.702 0.445 -0.352 RESID 14 (G): -1.820 ----- ----- 1.294 ----- -0.222 RESID 15 (Y): -4.775 -0.009 ----- 1.434 2.690 -0.856 RESID 16 (G): 0.450 ----- ----- -0.437 ----- -0.053 RESID 17 (F): -2.079 -0.328 ----- 0.825 1.974 -0.432 RESID 18 (I): 0.688 0.027 ----- -0.448 1.556 1.539 RESID 19 (Q): 3.690 -0.624 ----- 6.228 1.041 0.722 RESID 20 (Q): ----- -0.073 ----- ----- ----- ----- RESID 21 (E): 3.988 0.503 ----- -1.675 1.180 0.241 RESID 22 (E): -1.910 0.385 ----- -4.623 ----- -0.458 RESID 23 (G): 1.357 ----- ----- 0.996 ----- -0.414 RESID 24 (P): ----- -0.546 ----- -5.186 1.345 ----- RESID 25 (D): -0.007 -0.195 ----- 1.540 -0.433 -0.260 RESID 26 (V): 2.403 0.013 ----- 0.026 -1.314 1.339 RESID 27 (F): 3.325 -0.766 ----- 1.632 -0.014 0.150 RESID 28 (V): 0.991 -0.243 ----- -1.557 -1.167 -0.542 RESID 29 (H): 3.855 -0.475 ----- 0.750 -0.428 0.332 RESID 30 (F): 1.380 -0.601 ----- 0.030 -2.616 -0.823 RESID 31 (T): 3.835 -0.315 ----- -2.068 -6.347 -0.736 RESID 32 (A): 2.951 -0.249 ----- 1.334 0.366 0.199 RESID 33 (I): 0.484 -0.028 ----- -0.145 -0.353 0.113 RESID 34 (E): -1.464 -0.204 ----- -0.734 -0.570 0.715 RESID 35 (A): -6.083 0.038 ----- 2.338 -0.767 -0.363 RESID 36 (D): 0.929 -0.131 ----- 0.997 1.220 0.115 RESID 37 (G): -0.997 ----- ----- 0.185 ----- 0.580 RESID 38 (F): 4.274 -1.007 ----- 2.642 -1.223 0.153 RESID 40 (T): ----- -0.521 ----- -3.979 -5.976 -0.303 RESID 41 (L): -0.919 0.015 ----- -0.497 3.309 -1.554 RESID 42 (N): -0.564 0.058 ----- 0.039 2.609 -0.345 RESID 43 (E): -4.878 -0.356 ----- 0.192 -0.150 -0.348 RESID 44 (G): -1.634 ----- ----- 0.694 ----- 0.483 RESID 45 (E): -0.183 -0.116 ----- 1.759 -1.379 -0.178 RESID 46 (H): 5.843 0.110 ----- 1.363 3.018 0.941 RESID 47 (V): -0.076 0.499 ----- -1.246 1.859 -0.474 RESID 48 (E): -9.968 -0.624 ----- 1.210 -6.448 0.646 RESID 49 (F): 0.142 -0.005 ----- 0.174 -1.747 -0.361 RESID 50 (E): -13.856 0.449 ----- 5.698 -0.407 0.437 RESID 51 (V): -0.632 -0.123 ----- -0.295 7.144 0.414 RESID 52 (E): -0.410 -0.152 ----- 0.793 -0.375 1.099 RESID 54 (G): ----- ----- ----- ----- ----- 0.756 RESID 55 (R): -3.313 -0.016 ----- 2.521 0.480 0.852 RESID 56 (G): 7.257 ----- ----- 0.564 ----- 0.174 RESID 57 (G): 14.984 ----- ----- -1.958 ----- 0.300 RESID 58 (K): -5.368 0.203 ----- -0.892 0.964 0.537 RESID 59 (G): 0.620 ----- ----- -0.594 ----- -0.445 RESID 60 (P): ----- -0.041 ----- 0.429 1.561 ----- RESID 61 (Q): 1.532 -0.141 ----- -2.520 -10.810 0.719 RESID 62 (A): -2.417 0.500 ----- -0.797 2.360 0.030 RESID 63 (K): -10.762 0.596 ----- -5.085 ----- 1.163 RESID 64 (K): -2.132 -0.345 ----- -0.641 4.805 1.798 RESID 65 (V): -7.049 -0.159 ----- 3.307 -3.376 0.096 RESID 66 (R): -3.935 -0.046 ----- 6.362 -3.468 0.198 RESID 67 (R): -3.186 0.201 ----- 3.465 2.992 0.042 DATA CS_STAT_INFO N RMS: 5.767 ppm Count: 59 Average Difference: 1.131 +/- 5.704 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 74 Average Difference: 0.016 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.337 ppm Count: 62 Average Difference: -0.323 +/- 2.334 ppm DATA CS_STAT_INFO CB RMS: 2.935 ppm Count: 51 Average Difference: 0.139 +/- 2.961 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 61 Average Difference: -0.165 +/- 0.634 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 124.202 -1.089 RESID 2 (K): HA 4.581 4.581 4.496 0.085 RESID 2 (K): CA 53.431 53.431 53.614 -0.183 RESID 2 (K): CB 33.967 33.967 35.924 -1.957 RESID 2 (K): H 8.631 8.631 8.000 0.631 RESID 3 (K): N 107.836 107.836 118.975 -11.139 RESID 3 (K): HA 5.439 5.439 4.825 0.614 RESID 3 (K): CA 59.908 59.908 55.314 4.594 RESID 3 (K): CB 31.588 31.588 36.185 -4.597 RESID 3 (K): H 7.628 7.628 8.401 -0.773 RESID 4 (G): N 108.617 108.617 111.057 -2.440 RESID 4 (G): CA 46.333 46.333 45.531 0.802 RESID 4 (G): H 8.906 8.906 8.817 0.089 RESID 5 (T): N 119.761 119.761 114.621 5.140 RESID 5 (T): HA 5.071 5.071 4.943 0.128 RESID 5 (T): CA 58.661 58.661 61.156 -2.495 RESID 5 (T): CB 71.890 71.890 70.221 1.669 RESID 5 (T): H 8.174 8.174 8.127 0.047 RESID 6 (V): N 126.750 126.750 121.800 4.950 RESID 6 (V): HA 3.528 3.528 4.336 -0.808 RESID 6 (V): CA 64.982 64.982 60.867 4.115 RESID 6 (V): CB 31.519 31.519 33.530 -2.011 RESID 6 (V): H 8.852 8.852 8.317 0.535 RESID 7 (K): N 105.153 105.153 129.730 -24.577 RESID 7 (K): HA 4.165 4.165 4.153 0.012 RESID 7 (K): CA 58.873 58.873 58.868 0.005 RESID 7 (K): CB 34.175 34.175 33.486 0.689 RESID 7 (K): H 9.168 9.168 8.725 0.443 RESID 8 (W): N 110.143 110.143 115.396 -5.253 RESID 8 (W): HA 4.581 4.581 4.741 -0.160 RESID 8 (W): CA 55.935 55.935 56.332 -0.397 RESID 8 (W): CB 30.650 30.650 29.890 0.760 RESID 8 (W): H 7.407 7.407 7.161 0.246 RESID 9 (F): N 120.125 120.125 124.190 -4.065 RESID 9 (F): HA 4.145 4.145 5.125 -0.980 RESID 9 (F): CA 59.379 59.379 56.947 2.432 RESID 9 (F): CB 42.214 42.214 42.027 0.187 RESID 9 (F): H 9.258 9.258 8.541 0.717 RESID 10 (N): N 127.516 127.516 124.878 2.638 RESID 10 (N): HA 4.942 4.942 4.772 0.170 RESID 10 (N): CA 51.906 51.906 51.310 0.596 RESID 10 (N): CB 39.100 39.100 39.583 -0.483 RESID 10 (N): H 8.230 8.230 7.989 0.241 RESID 11 (A): N 129.268 129.268 129.301 -0.033 RESID 11 (A): HA 4.233 4.233 4.342 -0.109 RESID 11 (A): CA 54.086 54.086 53.869 0.217 RESID 11 (A): CB 18.747 18.747 18.988 -0.240 RESID 11 (A): H 9.091 9.091 8.809 0.282 RESID 12 (E): N 116.380 116.380 118.519 -2.139 RESID 12 (E): HA 4.476 4.476 4.009 0.467 RESID 12 (E): CA 56.706 56.706 58.673 -1.967 RESID 12 (E): CB 30.691 30.691 29.535 1.156 RESID 12 (E): H 7.987 7.987 8.451 -0.464 RESID 13 (K): N 114.392 114.392 115.337 -0.945 RESID 13 (K): HA 4.274 4.274 4.462 -0.188 RESID 13 (K): CA 56.386 56.386 56.210 0.176 RESID 13 (K): CB 34.559 34.559 34.817 -0.258 RESID 13 (K): H 7.309 7.309 7.730 -0.421 RESID 14 (G): N 105.948 105.948 108.537 -2.589 RESID 14 (G): CA 46.658 46.658 45.085 1.573 RESID 14 (G): H 8.278 8.278 7.965 0.314 RESID 15 (Y): N 111.785 111.785 115.738 -3.953 RESID 15 (Y): HA 4.934 4.934 4.907 0.027 RESID 15 (Y): CA 55.327 55.327 54.671 0.656 RESID 15 (Y): CB 42.372 42.372 40.157 2.216 RESID 15 (Y): H 6.569 6.569 7.461 -0.892 RESID 16 (G): N 105.418 105.418 105.592 -0.174 RESID 16 (G): CA 44.883 44.883 45.470 -0.587 RESID 16 (G): H 7.830 7.830 8.370 -0.540 RESID 17 (F): N 114.432 114.432 117.594 -3.162 RESID 17 (F): HA 5.035 5.035 5.480 -0.445 RESID 17 (F): CA 56.843 56.843 56.206 0.637 RESID 17 (F): CB 45.454 45.454 43.400 2.054 RESID 17 (F): H 7.454 7.454 8.111 -0.657 RESID 18 (I): N 121.518 121.518 122.140 -0.622 RESID 18 (I): HA 4.129 4.129 4.615 -0.486 RESID 18 (I): CA 59.659 59.659 59.581 0.077 RESID 18 (I): CB 42.158 42.158 41.635 0.524 RESID 18 (I): H 9.396 9.396 7.853 1.543 RESID 19 (Q): N 126.502 126.502 122.134 4.368 RESID 19 (Q): HA 4.167 4.167 4.877 -0.710 RESID 19 (Q): CA 59.693 59.693 53.588 6.105 RESID 19 (Q): CB 30.170 30.170 30.849 -0.679 RESID 19 (Q): H 9.361 9.361 9.031 0.330 RESID 20 (Q): HA 4.717 4.717 4.775 -0.058 RESID 21 (E): N 122.894 122.894 117.986 4.908 RESID 21 (E): HA 4.630 4.630 4.124 0.506 RESID 21 (E): CA 56.686 56.686 58.308 -1.622 RESID 21 (E): CB 30.680 30.680 29.256 1.424 RESID 21 (E): H 9.160 9.160 8.771 0.389 RESID 22 (E): N 117.061 117.061 120.255 -3.194 RESID 22 (E): HA 4.543 4.543 4.127 0.416 RESID 22 (E): CA 53.828 53.828 58.350 -4.522 RESID 22 (E): H 7.926 7.926 8.291 -0.365 RESID 23 (G): N 107.682 107.682 106.413 1.269 RESID 23 (G): CA 45.988 45.988 45.016 0.972 RESID 23 (G): H 7.729 7.729 8.105 -0.376 RESID 24 (P): HA 4.137 4.137 4.756 -0.619 RESID 24 (P): CA 57.122 57.122 62.364 -5.242 RESID 24 (P): CB 33.407 33.407 32.052 1.355 RESID 25 (D): N 118.596 118.596 117.958 0.638 RESID 25 (D): HA 4.790 4.790 5.096 -0.306 RESID 25 (D): CA 55.450 55.450 53.064 2.386 RESID 25 (D): CB 41.367 41.367 42.094 -0.727 RESID 25 (D): H 8.072 8.072 8.368 -0.296 RESID 26 (V): N 120.823 120.823 117.392 3.431 RESID 26 (V): HA 4.301 4.301 4.199 0.102 RESID 26 (V): CA 60.962 60.962 60.033 0.929 RESID 26 (V): CB 34.708 34.708 35.520 -0.812 RESID 26 (V): H 9.284 9.284 8.044 1.240 RESID 27 (F): N 130.612 130.612 127.335 3.277 RESID 27 (F): HA 3.414 3.414 3.970 -0.556 RESID 27 (F): CA 58.799 58.799 56.629 2.171 RESID 27 (F): CB 40.113 40.113 39.953 0.160 RESID 27 (F): H 8.424 8.424 8.071 0.353 RESID 28 (V): N 124.051 124.051 122.599 1.452 RESID 28 (V): HA 4.363 4.363 4.570 -0.207 RESID 28 (V): CA 57.827 57.827 59.272 -1.445 RESID 28 (V): CB 34.377 34.377 35.184 -0.808 RESID 28 (V): H 7.451 7.451 8.046 -0.595 RESID 29 (H): N 127.054 127.054 122.423 4.631 RESID 29 (H): HA 4.588 4.588 4.954 -0.366 RESID 29 (H): CA 55.827 55.827 55.573 0.254 RESID 29 (H): CB 33.640 33.640 34.062 -0.422 RESID 29 (H): H 8.538 8.538 8.086 0.452 RESID 30 (F): N 122.786 122.786 121.499 1.287 RESID 30 (F): HA 3.918 3.918 4.349 -0.431 RESID 30 (F): CA 59.878 59.878 61.056 -1.178 RESID 30 (F): CB 36.370 36.370 39.544 -3.174 RESID 30 (F): H 8.075 8.075 8.916 -0.841 RESID 31 (T): N 116.432 116.432 108.677 7.755 RESID 31 (T): HA 3.654 3.654 4.268 -0.614 RESID 31 (T): CA 60.134 60.134 62.298 -2.164 RESID 31 (T): CB 62.685 62.685 68.848 -6.163 RESID 31 (T): H 6.996 6.996 8.450 -1.454 RESID 32 (A): N 124.577 124.577 122.713 1.864 RESID 32 (A): HA 4.393 4.393 4.674 -0.281 RESID 32 (A): CA 52.621 52.621 51.704 0.917 RESID 32 (A): CB 21.069 21.069 20.864 0.205 RESID 32 (A): H 7.955 7.955 7.856 0.099 RESID 33 (I): N 121.037 121.037 120.822 0.215 RESID 33 (I): HA 3.885 3.885 3.760 0.125 RESID 33 (I): CA 62.796 62.796 63.341 -0.545 RESID 33 (I): CB 37.821 37.821 37.691 0.130 RESID 33 (I): H 7.660 7.660 7.799 -0.139 RESID 34 (E): N 127.241 127.241 129.065 -1.824 RESID 34 (E): HA 4.305 4.305 4.426 -0.121 RESID 34 (E): CA 54.822 54.822 55.248 -0.426 RESID 34 (E): CB 28.145 28.145 28.471 -0.326 RESID 34 (E): H 8.910 8.910 8.133 0.777 RESID 35 (A): N 120.119 120.119 125.486 -5.367 RESID 35 (A): HA 4.623 4.623 4.606 0.017 RESID 35 (A): CA 53.525 53.525 51.246 2.279 RESID 35 (A): CB 20.402 20.402 21.235 -0.833 RESID 35 (A): H 7.462 7.462 7.750 -0.288 RESID 36 (D): N 122.296 122.296 121.402 0.894 RESID 36 (D): HA 4.582 4.582 4.770 -0.188 RESID 36 (D): CA 54.932 54.932 53.676 1.256 RESID 36 (D): CB 41.105 41.105 40.217 0.888 RESID 36 (D): H 8.570 8.570 8.450 0.120 RESID 37 (G): N 109.695 109.695 109.056 0.639 RESID 37 (G): CA 44.566 44.566 44.364 0.202 RESID 37 (G): H 8.330 8.330 8.012 0.318 RESID 38 (F): N 123.422 123.422 122.365 1.057 RESID 38 (F): HA 4.046 4.046 4.884 -0.838 RESID 38 (F): CA 59.880 59.880 58.151 1.729 RESID 38 (F): CB 38.434 38.434 39.624 -1.190 RESID 38 (F): H 8.351 8.351 8.505 -0.154 RESID 40 (T): HA 3.777 3.777 4.265 -0.488 RESID 40 (T): CA 56.809 56.809 60.544 -3.735 RESID 40 (T): CB 64.518 64.518 70.648 -6.130 RESID 40 (T): H 7.802 7.802 7.856 -0.054 RESID 41 (L): N 118.152 118.152 119.213 -1.061 RESID 41 (L): HA 4.431 4.431 4.438 -0.007 RESID 41 (L): CA 52.594 52.594 53.447 -0.853 RESID 41 (L): CB 46.718 46.718 43.130 3.588 RESID 41 (L): H 5.742 5.742 7.234 -1.492 RESID 42 (N): N 118.219 118.219 118.619 -0.400 RESID 42 (N): HA 4.944 4.944 4.901 0.043 RESID 42 (N): CA 52.316 52.316 52.173 0.143 RESID 42 (N): CB 43.392 43.392 41.428 1.964 RESID 42 (N): H 8.192 8.192 8.423 -0.231 RESID 43 (E): N 121.201 121.201 124.590 -3.389 RESID 43 (E): HA 3.557 3.557 3.965 -0.408 RESID 43 (E): CA 58.368 58.368 58.359 0.009 RESID 43 (E): CB 29.362 29.362 29.725 -0.363 RESID 43 (E): H 8.686 8.686 8.972 -0.286 RESID 44 (G): N 114.085 114.085 115.699 -1.614 RESID 44 (G): CA 45.262 45.262 44.636 0.626 RESID 44 (G): H 9.050 9.050 8.637 0.413 RESID 45 (E): N 121.062 121.062 121.802 -0.740 RESID 45 (E): HA 4.169 4.169 4.197 -0.028 RESID 45 (E): CA 56.376 56.376 54.983 1.393 RESID 45 (E): CB 30.262 30.262 31.412 -1.150 RESID 45 (E): H 7.732 7.732 7.861 -0.129 RESID 46 (H): N 126.237 126.237 119.664 6.573 RESID 46 (H): HA 5.019 5.019 4.955 0.064 RESID 46 (H): CA 56.638 56.638 55.123 1.515 RESID 46 (H): CB 33.163 33.163 30.262 2.901 RESID 46 (H): H 8.779 8.779 7.743 1.036 RESID 47 (V): N 115.625 115.625 115.122 0.503 RESID 47 (V): HA 5.353 5.353 4.928 0.425 RESID 47 (V): CA 58.866 58.866 60.257 -1.391 RESID 47 (V): CB 37.051 37.051 35.241 1.810 RESID 47 (V): H 8.542 8.542 9.146 -0.604 RESID 48 (E): N 114.841 114.841 123.776 -8.935 RESID 48 (E): HA 4.638 4.638 5.191 -0.553 RESID 48 (E): CA 55.993 55.993 55.697 0.297 RESID 48 (E): CB 26.162 26.162 31.468 -5.306 RESID 48 (E): H 9.064 9.064 8.420 0.644 RESID 49 (F): N 117.577 117.577 115.193 2.384 RESID 49 (F): HA 5.225 5.225 5.079 0.146 RESID 49 (F): CA 56.659 56.659 56.912 -0.253 RESID 49 (F): CB 40.430 40.430 41.791 -1.361 RESID 49 (F): H 8.625 8.625 8.866 -0.241 RESID 50 (E): N 110.691 110.691 124.028 -13.337 RESID 50 (E): HA 5.059 5.059 4.553 0.506 RESID 50 (E): CA 60.010 60.010 54.848 5.162 RESID 50 (E): CB 30.479 30.479 30.347 0.132 RESID 50 (E): H 8.987 8.987 8.071 0.916 RESID 51 (V): N 121.237 121.237 121.262 -0.025 RESID 51 (V): HA 4.697 4.697 4.785 -0.088 RESID 51 (V): CA 61.447 61.447 62.674 -1.227 RESID 51 (V): CB 39.068 39.068 32.412 6.656 RESID 51 (V): H 8.666 8.666 8.240 0.426 RESID 52 (E): N 127.902 127.902 128.423 -0.521 RESID 52 (E): HA 4.678 4.678 4.914 -0.236 RESID 52 (E): CA 53.653 53.653 52.710 0.943 RESID 52 (E): CB 31.635 31.635 31.847 -0.212 RESID 52 (E): H 9.288 9.288 8.178 1.110 RESID 54 (G): H 9.310 9.310 8.544 0.766 RESID 55 (R): N 118.579 118.579 120.605 -2.026 RESID 55 (R): HA 4.518 4.518 4.628 -0.110 RESID 55 (R): CA 58.203 58.203 55.893 2.310 RESID 55 (R): CB 33.244 33.244 33.228 0.016 RESID 55 (R): H 8.808 8.808 8.272 0.536 RESID 56 (G): N 113.954 113.954 106.844 7.110 RESID 56 (G): CA 44.341 44.341 43.802 0.539 RESID 56 (G): H 7.784 7.784 7.589 0.195 RESID 57 (G): N 123.476 123.476 108.476 15.000 RESID 57 (G): CA 44.903 44.903 46.834 -1.931 RESID 57 (G): H 8.631 8.631 8.145 0.486 RESID 58 (K): N 114.286 114.286 119.690 -5.404 RESID 58 (K): HA 4.338 4.338 4.166 0.172 RESID 58 (K): CA 55.243 55.243 56.251 -1.008 RESID 58 (K): CB 32.503 32.503 31.711 0.792 RESID 58 (K): H 8.155 8.155 7.825 0.330 RESID 59 (G): N 107.822 107.822 107.064 0.758 RESID 59 (G): CA 44.348 44.348 44.934 -0.586 RESID 59 (G): H 7.284 7.284 7.769 -0.485 RESID 60 (P): HA 4.869 4.869 4.856 0.013 RESID 60 (P): CA 63.185 63.185 62.609 0.576 RESID 60 (P): CB 32.891 32.891 31.461 1.430 RESID 61 (Q): N 125.734 125.734 123.988 1.746 RESID 61 (Q): HA 5.181 5.181 5.255 -0.074 RESID 61 (Q): CA 50.924 50.924 53.420 -2.496 RESID 61 (Q): CB 22.667 22.667 33.654 -10.987 RESID 61 (Q): H 8.814 8.814 8.048 0.766 RESID 62 (A): N 122.339 122.339 124.635 -2.296 RESID 62 (A): HA 5.051 5.051 4.521 0.530 RESID 62 (A): CA 51.065 51.065 51.716 -0.651 RESID 62 (A): CB 20.215 20.215 17.921 2.294 RESID 62 (A): H 8.976 8.976 9.024 -0.048 RESID 63 (K): N 108.503 108.503 119.375 -10.872 RESID 63 (K): HA 4.616 4.616 3.989 0.627 RESID 63 (K): CA 53.434 53.434 58.660 -5.226 RESID 63 (K): H 9.213 9.213 7.857 1.356 RESID 64 (K): N 116.634 116.634 117.988 -1.354 RESID 64 (K): HA 4.132 4.132 4.502 -0.370 RESID 64 (K): CA 54.661 54.661 55.127 -0.466 RESID 64 (K): CB 38.255 38.255 32.856 5.399 RESID 64 (K): H 9.294 9.294 7.447 1.847 RESID 65 (V): N 118.143 118.143 125.415 -7.272 RESID 65 (V): HA 4.648 4.648 4.609 0.039 RESID 65 (V): CA 63.462 63.462 60.768 2.694 RESID 65 (V): CB 31.514 31.514 34.795 -3.281 RESID 65 (V): H 8.124 8.124 7.927 0.197 RESID 66 (R): N 120.977 120.977 124.726 -3.749 RESID 66 (R): HA 4.765 4.765 4.782 -0.017 RESID 66 (R): CA 59.673 59.673 53.647 6.026 RESID 66 (R): CB 31.738 31.738 34.378 -2.640 RESID 66 (R): H 9.062 9.062 8.649 0.413 RESID 67 (R): N 119.118 119.118 122.445 -3.327 RESID 67 (R): HA 4.627 4.627 4.284 0.343 RESID 67 (R): CA 59.469 59.469 56.203 3.267 RESID 67 (R): CB 33.863 33.863 30.910 2.953 RESID 67 (R): H 8.651 8.651 8.593 0.058 N HA C CA CB H RESID 3 (K): -11.139 0.614 ----- 4.594 -4.597 -0.773 RESID 4 (G): -2.440 ----- ----- 0.802 ----- 0.089 RESID 5 (T): 5.140 0.128 ----- -2.495 1.669 0.047 RESID 6 (V): 4.950 -0.808 ----- 4.115 -2.011 0.535 RESID 7 (K): -24.577 0.012 ----- 0.005 0.689 0.443 RESID 8 (W): -5.253 -0.160 ----- -0.397 0.760 0.246 RESID 9 (F): -4.065 -0.980 ----- 2.432 0.187 0.717 RESID 10 (N): 2.638 0.170 ----- 0.596 -0.483 0.241 RESID 11 (A): -0.033 -0.109 ----- 0.217 -0.240 0.282 RESID 12 (E): -2.139 0.467 ----- -1.967 1.156 -0.464 RESID 13 (K): -0.945 -0.188 ----- 0.176 -0.258 -0.421 RESID 14 (G): -2.589 ----- ----- 1.573 ----- 0.314 RESID 15 (Y): -3.953 0.027 ----- 0.656 2.216 -0.892 RESID 16 (G): -0.174 ----- ----- -0.587 ----- -0.540 RESID 17 (F): -3.162 -0.445 ----- 0.637 2.054 -0.657 RESID 18 (I): -0.622 -0.486 ----- 0.077 0.524 1.543 RESID 19 (Q): 4.368 -0.710 ----- 6.105 -0.679 0.330 RESID 20 (Q): ----- -0.058 ----- ----- ----- ----- RESID 21 (E): 4.908 0.506 ----- -1.622 1.424 0.389 RESID 22 (E): -3.194 0.416 ----- -4.522 ----- -0.365 RESID 23 (G): 1.269 ----- ----- 0.972 ----- -0.376 RESID 24 (P): ----- -0.619 ----- -5.242 1.355 ----- RESID 25 (D): 0.638 -0.306 ----- 2.386 -0.727 -0.296 RESID 26 (V): 3.431 0.102 ----- 0.929 -0.812 1.240 RESID 27 (F): 3.277 -0.556 ----- 2.171 0.160 0.353 RESID 28 (V): 1.452 -0.207 ----- -1.445 -0.808 -0.595 RESID 29 (H): 4.631 -0.366 ----- 0.254 -0.422 0.452 RESID 30 (F): 1.287 -0.431 ----- -1.178 -3.174 -0.841 RESID 31 (T): 7.755 -0.614 ----- -2.164 -6.163 -1.454 RESID 32 (A): 1.864 -0.281 ----- 0.917 0.205 0.099 RESID 33 (I): 0.215 0.125 ----- -0.545 0.130 -0.139 RESID 34 (E): -1.824 -0.121 ----- -0.426 -0.326 0.777 RESID 35 (A): -5.367 0.017 ----- 2.279 -0.833 -0.288 RESID 36 (D): 0.894 -0.188 ----- 1.256 0.888 0.120 RESID 37 (G): 0.639 ----- ----- 0.202 ----- 0.318 RESID 38 (F): 1.057 -0.838 ----- 1.729 -1.190 -0.154 RESID 40 (T): ----- -0.488 ----- -3.735 -6.130 -0.054 RESID 41 (L): -1.061 -0.007 ----- -0.853 3.588 -1.492 RESID 42 (N): -0.400 0.043 ----- 0.143 1.964 -0.231 RESID 43 (E): -3.389 -0.408 ----- 0.009 -0.363 -0.286 RESID 44 (G): -1.614 ----- ----- 0.626 ----- 0.413 RESID 45 (E): -0.740 -0.028 ----- 1.393 -1.150 -0.129 RESID 46 (H): 6.573 0.064 ----- 1.515 2.901 1.036 RESID 47 (V): 0.503 0.425 ----- -1.391 1.810 -0.604 RESID 48 (E): -8.935 -0.553 ----- 0.297 -5.306 0.644 RESID 49 (F): 2.384 0.146 ----- -0.253 -1.361 -0.241 RESID 50 (E): -13.337 0.506 ----- 5.162 0.132 0.916 RESID 51 (V): -0.025 -0.088 ----- -1.227 6.656 0.426 RESID 52 (E): -0.521 -0.236 ----- 0.943 -0.212 1.110 RESID 54 (G): ----- ----- ----- ----- ----- 0.766 RESID 55 (R): -2.026 -0.110 ----- 2.310 0.016 0.536 RESID 56 (G): 7.110 ----- ----- 0.539 ----- 0.195 RESID 57 (G): 15.000 ----- ----- -1.931 ----- 0.486 RESID 58 (K): -5.404 0.172 ----- -1.008 0.792 0.330 RESID 59 (G): 0.758 ----- ----- -0.586 ----- -0.485 RESID 60 (P): ----- 0.013 ----- 0.576 1.430 ----- RESID 61 (Q): 1.746 -0.074 ----- -2.496 -10.987 0.766 RESID 62 (A): -2.296 0.530 ----- -0.651 2.294 -0.048 RESID 63 (K): -10.872 0.627 ----- -5.226 ----- 1.356 RESID 64 (K): -1.354 -0.370 ----- -0.466 5.399 1.847 RESID 65 (V): -7.272 0.039 ----- 2.694 -3.281 0.197 RESID 66 (R): -3.749 -0.017 ----- 6.026 -2.640 0.413 RESID 67 (R): -3.327 0.343 ----- 3.267 2.953 0.058 DATA CS_STAT_INFO N RMS: 5.698 ppm Count: 59 Average Difference: 0.922 +/- 5.671 ppm DATA CS_STAT_INFO HA RMS: 0.545 ppm Count: 74 Average Difference: 0.031 +/- 0.548 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.301 ppm Count: 62 Average Difference: -0.290 +/- 2.301 ppm DATA CS_STAT_INFO CB RMS: 2.895 ppm Count: 51 Average Difference: 0.250 +/- 2.913 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 61 Average Difference: -0.145 +/- 0.659 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 121.868 1.245 RESID 2 (K): HA 4.581 4.581 4.508 0.073 RESID 2 (K): CA 53.431 53.431 53.471 -0.040 RESID 2 (K): CB 33.967 33.967 34.360 -0.393 RESID 2 (K): H 8.631 8.631 7.987 0.644 RESID 3 (K): N 107.836 107.836 121.302 -13.466 RESID 3 (K): HA 5.439 5.439 4.621 0.818 RESID 3 (K): CA 59.908 59.908 55.270 4.638 RESID 3 (K): CB 31.588 31.588 35.111 -3.523 RESID 3 (K): H 7.628 7.628 8.571 -0.943 RESID 4 (G): N 108.617 108.617 110.508 -1.891 RESID 4 (G): CA 46.333 46.333 45.447 0.886 RESID 4 (G): H 8.906 8.906 8.638 0.268 RESID 5 (T): N 119.761 119.761 114.059 5.702 RESID 5 (T): HA 5.071 5.071 5.034 0.037 RESID 5 (T): CA 58.661 58.661 61.321 -2.660 RESID 5 (T): CB 71.890 71.890 70.306 1.584 RESID 5 (T): H 8.174 8.174 8.148 0.026 RESID 6 (V): N 126.750 126.750 121.311 5.439 RESID 6 (V): HA 3.528 3.528 4.329 -0.801 RESID 6 (V): CA 64.982 64.982 60.855 4.127 RESID 6 (V): CB 31.519 31.519 34.009 -2.490 RESID 6 (V): H 8.852 8.852 8.450 0.402 RESID 7 (K): N 105.153 105.153 129.874 -24.721 RESID 7 (K): HA 4.165 4.165 4.310 -0.145 RESID 7 (K): CA 58.873 58.873 58.997 -0.124 RESID 7 (K): CB 34.175 34.175 34.287 -0.112 RESID 7 (K): H 9.168 9.168 8.448 0.720 RESID 8 (W): N 110.143 110.143 116.135 -5.992 RESID 8 (W): HA 4.581 4.581 4.760 -0.179 RESID 8 (W): CA 55.935 55.935 56.516 -0.581 RESID 8 (W): CB 30.650 30.650 30.312 0.338 RESID 8 (W): H 7.407 7.407 7.136 0.271 RESID 9 (F): N 120.125 120.125 125.358 -5.233 RESID 9 (F): HA 4.145 4.145 4.918 -0.773 RESID 9 (F): CA 59.379 59.379 57.247 2.132 RESID 9 (F): CB 42.214 42.214 41.133 1.081 RESID 9 (F): H 9.258 9.258 8.614 0.644 RESID 10 (N): N 127.516 127.516 125.304 2.212 RESID 10 (N): HA 4.942 4.942 4.835 0.107 RESID 10 (N): CA 51.906 51.906 51.930 -0.024 RESID 10 (N): CB 39.100 39.100 39.876 -0.776 RESID 10 (N): H 8.230 8.230 7.745 0.485 RESID 11 (A): N 129.268 129.268 129.220 0.048 RESID 11 (A): HA 4.233 4.233 4.361 -0.128 RESID 11 (A): CA 54.086 54.086 53.684 0.401 RESID 11 (A): CB 18.747 18.747 19.031 -0.284 RESID 11 (A): H 9.091 9.091 8.874 0.217 RESID 12 (E): N 116.380 116.380 119.108 -2.728 RESID 12 (E): HA 4.476 4.476 4.021 0.455 RESID 12 (E): CA 56.706 56.706 58.770 -2.064 RESID 12 (E): CB 30.691 30.691 29.584 1.107 RESID 12 (E): H 7.987 7.987 8.506 -0.519 RESID 13 (K): N 114.392 114.392 115.879 -1.487 RESID 13 (K): HA 4.274 4.274 4.448 -0.174 RESID 13 (K): CA 56.386 56.386 56.299 0.087 RESID 13 (K): CB 34.559 34.559 34.057 0.501 RESID 13 (K): H 7.309 7.309 8.034 -0.725 RESID 14 (G): N 105.948 105.948 108.045 -2.097 RESID 14 (G): CA 46.658 46.658 45.185 1.473 RESID 14 (G): H 8.278 8.278 8.046 0.232 RESID 15 (Y): N 111.785 111.785 116.860 -5.075 RESID 15 (Y): HA 4.934 4.934 5.048 -0.114 RESID 15 (Y): CA 55.327 55.327 53.898 1.429 RESID 15 (Y): CB 42.372 42.372 40.011 2.361 RESID 15 (Y): H 6.569 6.569 7.699 -1.130 RESID 16 (G): N 105.418 105.418 105.209 0.209 RESID 16 (G): CA 44.883 44.883 45.230 -0.347 RESID 16 (G): H 7.830 7.830 7.956 -0.126 RESID 17 (F): N 114.432 114.432 117.281 -2.849 RESID 17 (F): HA 5.035 5.035 5.406 -0.371 RESID 17 (F): CA 56.843 56.843 55.783 1.060 RESID 17 (F): CB 45.454 45.454 43.088 2.366 RESID 17 (F): H 7.454 7.454 7.679 -0.226 RESID 18 (I): N 121.518 121.518 121.771 -0.253 RESID 18 (I): HA 4.129 4.129 4.299 -0.170 RESID 18 (I): CA 59.659 59.659 59.916 -0.257 RESID 18 (I): CB 42.158 42.158 40.697 1.461 RESID 18 (I): H 9.396 9.396 7.768 1.628 RESID 19 (Q): N 126.502 126.502 122.943 3.559 RESID 19 (Q): HA 4.167 4.167 4.832 -0.665 RESID 19 (Q): CA 59.693 59.693 54.563 5.130 RESID 19 (Q): CB 30.170 30.170 30.415 -0.244 RESID 19 (Q): H 9.361 9.361 8.998 0.363 RESID 20 (Q): HA 4.717 4.717 4.789 -0.072 RESID 21 (E): N 122.894 122.894 119.563 3.331 RESID 21 (E): HA 4.630 4.630 4.308 0.322 RESID 21 (E): CA 56.686 56.686 58.095 -1.409 RESID 21 (E): CB 30.680 30.680 30.114 0.566 RESID 21 (E): H 9.160 9.160 8.897 0.263 RESID 22 (E): N 117.061 117.061 118.906 -1.845 RESID 22 (E): HA 4.543 4.543 4.535 0.008 RESID 22 (E): CA 53.828 53.828 56.007 -2.179 RESID 22 (E): H 7.926 7.926 8.094 -0.168 RESID 23 (G): N 107.682 107.682 109.671 -1.989 RESID 23 (G): CA 45.988 45.988 44.187 1.801 RESID 23 (G): H 7.729 7.729 8.288 -0.559 RESID 24 (P): HA 4.137 4.137 4.584 -0.447 RESID 24 (P): CA 57.122 57.122 62.532 -5.410 RESID 24 (P): CB 33.407 33.407 32.481 0.926 RESID 25 (D): N 118.596 118.596 115.849 2.747 RESID 25 (D): HA 4.790 4.790 4.328 0.462 RESID 25 (D): CA 55.450 55.450 55.332 0.118 RESID 25 (D): CB 41.367 41.367 39.605 1.762 RESID 25 (D): H 8.072 8.072 8.116 -0.044 RESID 26 (V): N 120.823 120.823 118.482 2.341 RESID 26 (V): HA 4.301 4.301 4.193 0.108 RESID 26 (V): CA 60.962 60.962 59.556 1.406 RESID 26 (V): CB 34.708 34.708 34.696 0.012 RESID 26 (V): H 9.284 9.284 7.844 1.440 RESID 27 (F): N 130.612 130.612 127.093 3.519 RESID 27 (F): HA 3.414 3.414 3.935 -0.521 RESID 27 (F): CA 58.799 58.799 57.555 1.244 RESID 27 (F): CB 40.113 40.113 38.959 1.154 RESID 27 (F): H 8.424 8.424 8.057 0.367 RESID 28 (V): N 124.051 124.051 122.817 1.234 RESID 28 (V): HA 4.363 4.363 4.620 -0.257 RESID 28 (V): CA 57.827 57.827 59.073 -1.246 RESID 28 (V): CB 34.377 34.377 35.839 -1.462 RESID 28 (V): H 7.451 7.451 7.904 -0.453 RESID 29 (H): N 127.054 127.054 122.697 4.357 RESID 29 (H): HA 4.588 4.588 5.139 -0.551 RESID 29 (H): CA 55.827 55.827 55.242 0.585 RESID 29 (H): CB 33.640 33.640 33.746 -0.106 RESID 29 (H): H 8.538 8.538 8.138 0.400 RESID 30 (F): N 122.786 122.786 120.629 2.157 RESID 30 (F): HA 3.918 3.918 4.517 -0.599 RESID 30 (F): CA 59.878 59.878 59.619 0.259 RESID 30 (F): CB 36.370 36.370 38.947 -2.578 RESID 30 (F): H 8.075 8.075 8.811 -0.736 RESID 31 (T): N 116.432 116.432 113.154 3.278 RESID 31 (T): HA 3.654 3.654 3.957 -0.303 RESID 31 (T): CA 60.134 60.134 61.948 -1.814 RESID 31 (T): CB 62.685 62.685 69.062 -6.377 RESID 31 (T): H 6.996 6.996 7.769 -0.773 RESID 32 (A): N 124.577 124.577 121.200 3.377 RESID 32 (A): HA 4.393 4.393 4.609 -0.216 RESID 32 (A): CA 52.621 52.621 51.481 1.140 RESID 32 (A): CB 21.069 21.069 20.702 0.367 RESID 32 (A): H 7.955 7.955 7.645 0.310 RESID 33 (I): N 121.037 121.037 120.926 0.111 RESID 33 (I): HA 3.885 3.885 3.843 0.042 RESID 33 (I): CA 62.796 62.796 63.448 -0.652 RESID 33 (I): CB 37.821 37.821 37.929 -0.108 RESID 33 (I): H 7.660 7.660 7.649 0.011 RESID 34 (E): N 127.241 127.241 128.544 -1.303 RESID 34 (E): HA 4.305 4.305 4.510 -0.205 RESID 34 (E): CA 54.822 54.822 55.450 -0.628 RESID 34 (E): CB 28.145 28.145 29.149 -1.004 RESID 34 (E): H 8.910 8.910 8.160 0.750 RESID 35 (A): N 120.119 120.119 125.915 -5.796 RESID 35 (A): HA 4.623 4.623 4.605 0.018 RESID 35 (A): CA 53.525 53.525 51.155 2.370 RESID 35 (A): CB 20.402 20.402 21.100 -0.698 RESID 35 (A): H 7.462 7.462 7.928 -0.466 RESID 36 (D): N 122.296 122.296 121.774 0.522 RESID 36 (D): HA 4.582 4.582 4.682 -0.100 RESID 36 (D): CA 54.932 54.932 53.481 1.451 RESID 36 (D): CB 41.105 41.105 39.994 1.111 RESID 36 (D): H 8.570 8.570 8.574 -0.004 RESID 37 (G): N 109.695 109.695 107.995 1.700 RESID 37 (G): CA 44.566 44.566 44.227 0.339 RESID 37 (G): H 8.330 8.330 7.360 0.970 RESID 38 (F): N 123.422 123.422 119.718 3.704 RESID 38 (F): HA 4.046 4.046 4.490 -0.444 RESID 38 (F): CA 59.880 59.880 59.065 0.815 RESID 38 (F): CB 38.434 38.434 39.309 -0.875 RESID 38 (F): H 8.351 8.351 8.185 0.166 RESID 40 (T): HA 3.777 3.777 4.474 -0.697 RESID 40 (T): CA 56.809 56.809 60.596 -3.787 RESID 40 (T): CB 64.518 64.518 69.887 -5.369 RESID 40 (T): H 7.802 7.802 8.079 -0.277 RESID 41 (L): N 118.152 118.152 121.302 -3.150 RESID 41 (L): HA 4.431 4.431 4.373 0.058 RESID 41 (L): CA 52.594 52.594 53.743 -1.149 RESID 41 (L): CB 46.718 46.718 44.002 2.716 RESID 41 (L): H 5.742 5.742 7.603 -1.861 RESID 42 (N): N 118.219 118.219 118.774 -0.555 RESID 42 (N): HA 4.944 4.944 4.922 0.022 RESID 42 (N): CA 52.316 52.316 51.796 0.520 RESID 42 (N): CB 43.392 43.392 40.569 2.823 RESID 42 (N): H 8.192 8.192 8.523 -0.331 RESID 43 (E): N 121.201 121.201 124.932 -3.731 RESID 43 (E): HA 3.557 3.557 3.922 -0.365 RESID 43 (E): CA 58.368 58.368 58.264 0.104 RESID 43 (E): CB 29.362 29.362 29.680 -0.318 RESID 43 (E): H 8.686 8.686 9.000 -0.314 RESID 44 (G): N 114.085 114.085 115.663 -1.578 RESID 44 (G): CA 45.262 45.262 44.617 0.645 RESID 44 (G): H 9.050 9.050 8.856 0.194 RESID 45 (E): N 121.062 121.062 122.364 -1.302 RESID 45 (E): HA 4.169 4.169 4.136 0.033 RESID 45 (E): CA 56.376 56.376 55.283 1.093 RESID 45 (E): CB 30.262 30.262 31.354 -1.092 RESID 45 (E): H 7.732 7.732 7.857 -0.125 RESID 46 (H): N 126.237 126.237 120.011 6.226 RESID 46 (H): HA 5.019 5.019 4.939 0.080 RESID 46 (H): CA 56.638 56.638 55.367 1.271 RESID 46 (H): CB 33.163 33.163 30.397 2.766 RESID 46 (H): H 8.779 8.779 7.977 0.802 RESID 47 (V): N 115.625 115.625 115.804 -0.179 RESID 47 (V): HA 5.353 5.353 4.869 0.484 RESID 47 (V): CA 58.866 58.866 59.937 -1.071 RESID 47 (V): CB 37.051 37.051 35.155 1.896 RESID 47 (V): H 8.542 8.542 9.097 -0.555 RESID 48 (E): N 114.841 114.841 124.631 -9.790 RESID 48 (E): HA 4.638 4.638 5.201 -0.563 RESID 48 (E): CA 55.993 55.993 55.131 0.862 RESID 48 (E): CB 26.162 26.162 32.444 -6.282 RESID 48 (E): H 9.064 9.064 8.559 0.505 RESID 49 (F): N 117.577 117.577 116.975 0.602 RESID 49 (F): HA 5.225 5.225 5.137 0.088 RESID 49 (F): CA 56.659 56.659 56.733 -0.073 RESID 49 (F): CB 40.430 40.430 41.650 -1.220 RESID 49 (F): H 8.625 8.625 8.889 -0.264 RESID 50 (E): N 110.691 110.691 123.509 -12.818 RESID 50 (E): HA 5.059 5.059 4.683 0.376 RESID 50 (E): CA 60.010 60.010 55.295 4.715 RESID 50 (E): CB 30.479 30.479 30.634 -0.155 RESID 50 (E): H 8.987 8.987 8.336 0.651 RESID 51 (V): N 121.237 121.237 121.322 -0.085 RESID 51 (V): HA 4.697 4.697 4.916 -0.219 RESID 51 (V): CA 61.447 61.447 62.434 -0.987 RESID 51 (V): CB 39.068 39.068 32.369 6.699 RESID 51 (V): H 8.666 8.666 8.193 0.473 RESID 52 (E): N 127.902 127.902 128.344 -0.442 RESID 52 (E): HA 4.678 4.678 4.881 -0.203 RESID 52 (E): CA 53.653 53.653 52.653 1.000 RESID 52 (E): CB 31.635 31.635 32.873 -1.238 RESID 52 (E): H 9.288 9.288 8.090 1.198 RESID 54 (G): H 9.310 9.310 8.540 0.770 RESID 55 (R): N 118.579 118.579 120.518 -1.939 RESID 55 (R): HA 4.518 4.518 4.489 0.029 RESID 55 (R): CA 58.203 58.203 55.709 2.494 RESID 55 (R): CB 33.244 33.244 33.594 -0.350 RESID 55 (R): H 8.808 8.808 8.238 0.570 RESID 56 (G): N 113.954 113.954 106.757 7.197 RESID 56 (G): CA 44.341 44.341 43.824 0.517 RESID 56 (G): H 7.784 7.784 7.613 0.171 RESID 57 (G): N 123.476 123.476 108.656 14.820 RESID 57 (G): CA 44.903 44.903 46.911 -2.008 RESID 57 (G): H 8.631 8.631 8.402 0.229 RESID 58 (K): N 114.286 114.286 119.613 -5.327 RESID 58 (K): HA 4.338 4.338 4.118 0.220 RESID 58 (K): CA 55.243 55.243 56.054 -0.811 RESID 58 (K): CB 32.503 32.503 31.223 1.280 RESID 58 (K): H 8.155 8.155 7.480 0.675 RESID 59 (G): N 107.822 107.822 107.051 0.771 RESID 59 (G): CA 44.348 44.348 44.918 -0.570 RESID 59 (G): H 7.284 7.284 7.685 -0.401 RESID 60 (P): HA 4.869 4.869 4.856 0.013 RESID 60 (P): CA 63.185 63.185 62.777 0.408 RESID 60 (P): CB 32.891 32.891 31.313 1.578 RESID 61 (Q): N 125.734 125.734 123.969 1.765 RESID 61 (Q): HA 5.181 5.181 5.314 -0.133 RESID 61 (Q): CA 50.924 50.924 53.478 -2.554 RESID 61 (Q): CB 22.667 22.667 33.596 -10.928 RESID 61 (Q): H 8.814 8.814 8.080 0.734 RESID 62 (A): N 122.339 122.339 124.403 -2.064 RESID 62 (A): HA 5.051 5.051 4.558 0.493 RESID 62 (A): CA 51.065 51.065 51.738 -0.673 RESID 62 (A): CB 20.215 20.215 17.882 2.333 RESID 62 (A): H 8.976 8.976 8.958 0.018 RESID 63 (K): N 108.503 108.503 119.482 -10.979 RESID 63 (K): HA 4.616 4.616 3.979 0.637 RESID 63 (K): CA 53.434 53.434 58.662 -5.228 RESID 63 (K): H 9.213 9.213 7.962 1.251 RESID 64 (K): N 116.634 116.634 118.161 -1.527 RESID 64 (K): HA 4.132 4.132 4.488 -0.356 RESID 64 (K): CA 54.661 54.661 54.444 0.217 RESID 64 (K): CB 38.255 38.255 32.857 5.398 RESID 64 (K): H 9.294 9.294 7.465 1.829 RESID 65 (V): N 118.143 118.143 126.460 -8.317 RESID 65 (V): HA 4.648 4.648 4.686 -0.038 RESID 65 (V): CA 63.462 63.462 60.205 3.257 RESID 65 (V): CB 31.514 31.514 34.531 -3.017 RESID 65 (V): H 8.124 8.124 7.939 0.185 RESID 66 (R): N 120.977 120.977 125.201 -4.224 RESID 66 (R): HA 4.765 4.765 4.798 -0.033 RESID 66 (R): CA 59.673 59.673 53.599 6.074 RESID 66 (R): CB 31.738 31.738 34.363 -2.625 RESID 66 (R): H 9.062 9.062 8.661 0.401 RESID 67 (R): N 119.118 119.118 122.564 -3.446 RESID 67 (R): HA 4.627 4.627 4.366 0.261 RESID 67 (R): CA 59.469 59.469 56.035 3.434 RESID 67 (R): CB 33.863 33.863 30.412 3.451 RESID 67 (R): H 8.651 8.651 8.501 0.150 N HA C CA CB H RESID 3 (K): -13.466 0.818 ----- 4.638 -3.523 -0.943 RESID 4 (G): -1.891 ----- ----- 0.886 ----- 0.268 RESID 5 (T): 5.702 0.037 ----- -2.660 1.584 0.026 RESID 6 (V): 5.439 -0.801 ----- 4.127 -2.490 0.402 RESID 7 (K): -24.721 -0.145 ----- -0.124 -0.112 0.720 RESID 8 (W): -5.992 -0.179 ----- -0.581 0.338 0.271 RESID 9 (F): -5.233 -0.773 ----- 2.132 1.081 0.644 RESID 10 (N): 2.212 0.107 ----- -0.024 -0.776 0.485 RESID 11 (A): 0.048 -0.128 ----- 0.401 -0.284 0.217 RESID 12 (E): -2.728 0.455 ----- -2.064 1.107 -0.519 RESID 13 (K): -1.487 -0.174 ----- 0.087 0.501 -0.725 RESID 14 (G): -2.097 ----- ----- 1.473 ----- 0.232 RESID 15 (Y): -5.075 -0.114 ----- 1.429 2.361 -1.130 RESID 16 (G): 0.209 ----- ----- -0.347 ----- -0.126 RESID 17 (F): -2.849 -0.371 ----- 1.060 2.366 -0.226 RESID 18 (I): -0.253 -0.170 ----- -0.257 1.461 1.628 RESID 19 (Q): 3.559 -0.665 ----- 5.130 -0.244 0.363 RESID 20 (Q): ----- -0.072 ----- ----- ----- ----- RESID 21 (E): 3.331 0.322 ----- -1.409 0.566 0.263 RESID 22 (E): -1.845 0.008 ----- -2.179 ----- -0.168 RESID 23 (G): -1.989 ----- ----- 1.801 ----- -0.559 RESID 24 (P): ----- -0.447 ----- -5.410 0.926 ----- RESID 25 (D): 2.747 0.462 ----- 0.118 1.762 -0.044 RESID 26 (V): 2.341 0.108 ----- 1.406 0.012 1.440 RESID 27 (F): 3.519 -0.521 ----- 1.244 1.154 0.367 RESID 28 (V): 1.234 -0.257 ----- -1.246 -1.462 -0.453 RESID 29 (H): 4.357 -0.551 ----- 0.585 -0.106 0.400 RESID 30 (F): 2.157 -0.599 ----- 0.259 -2.578 -0.736 RESID 31 (T): 3.278 -0.303 ----- -1.814 -6.377 -0.773 RESID 32 (A): 3.377 -0.216 ----- 1.140 0.367 0.310 RESID 33 (I): 0.111 0.042 ----- -0.652 -0.108 0.011 RESID 34 (E): -1.303 -0.205 ----- -0.628 -1.004 0.750 RESID 35 (A): -5.796 0.018 ----- 2.370 -0.698 -0.466 RESID 36 (D): 0.522 -0.100 ----- 1.451 1.111 -0.004 RESID 37 (G): 1.700 ----- ----- 0.339 ----- 0.970 RESID 38 (F): 3.704 -0.444 ----- 0.815 -0.875 0.166 RESID 40 (T): ----- -0.697 ----- -3.787 -5.369 -0.277 RESID 41 (L): -3.150 0.058 ----- -1.149 2.716 -1.861 RESID 42 (N): -0.555 0.022 ----- 0.520 2.823 -0.331 RESID 43 (E): -3.731 -0.365 ----- 0.104 -0.318 -0.314 RESID 44 (G): -1.578 ----- ----- 0.645 ----- 0.194 RESID 45 (E): -1.302 0.033 ----- 1.093 -1.092 -0.125 RESID 46 (H): 6.226 0.080 ----- 1.271 2.766 0.802 RESID 47 (V): -0.179 0.484 ----- -1.071 1.896 -0.555 RESID 48 (E): -9.790 -0.563 ----- 0.862 -6.282 0.505 RESID 49 (F): 0.602 0.088 ----- -0.073 -1.220 -0.264 RESID 50 (E): -12.818 0.376 ----- 4.715 -0.155 0.651 RESID 51 (V): -0.085 -0.219 ----- -0.987 6.699 0.473 RESID 52 (E): -0.442 -0.203 ----- 1.000 -1.238 1.198 RESID 54 (G): ----- ----- ----- ----- ----- 0.770 RESID 55 (R): -1.939 0.029 ----- 2.494 -0.350 0.570 RESID 56 (G): 7.197 ----- ----- 0.517 ----- 0.171 RESID 57 (G): 14.820 ----- ----- -2.008 ----- 0.229 RESID 58 (K): -5.327 0.220 ----- -0.811 1.280 0.675 RESID 59 (G): 0.771 ----- ----- -0.570 ----- -0.401 RESID 60 (P): ----- 0.013 ----- 0.408 1.578 ----- RESID 61 (Q): 1.765 -0.133 ----- -2.554 -10.928 0.734 RESID 62 (A): -2.064 0.493 ----- -0.673 2.333 0.018 RESID 63 (K): -10.979 0.637 ----- -5.228 ----- 1.251 RESID 64 (K): -1.527 -0.356 ----- 0.217 5.398 1.829 RESID 65 (V): -8.317 -0.038 ----- 3.257 -3.017 0.185 RESID 66 (R): -4.224 -0.033 ----- 6.074 -2.625 0.401 RESID 67 (R): -3.446 0.261 ----- 3.434 3.451 0.150 DATA CS_STAT_INFO N RMS: 5.812 ppm Count: 59 Average Difference: 1.119 +/- 5.752 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 74 Average Difference: 0.004 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.188 ppm Count: 62 Average Difference: -0.341 +/- 2.179 ppm DATA CS_STAT_INFO CB RMS: 2.894 ppm Count: 51 Average Difference: 0.117 +/- 2.920 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 61 Average Difference: -0.170 +/- 0.664 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 123.060 0.053 RESID 2 (K): HA 4.581 4.581 4.609 -0.028 RESID 2 (K): CA 53.431 53.431 53.545 -0.114 RESID 2 (K): CB 33.967 33.967 37.600 -3.634 RESID 2 (K): H 8.631 8.631 8.152 0.479 RESID 3 (K): N 107.836 107.836 119.737 -11.901 RESID 3 (K): HA 5.439 5.439 4.745 0.694 RESID 3 (K): CA 59.908 59.908 55.184 4.724 RESID 3 (K): CB 31.588 31.588 34.960 -3.372 RESID 3 (K): H 7.628 7.628 8.315 -0.687 RESID 4 (G): N 108.617 108.617 110.325 -1.708 RESID 4 (G): CA 46.333 46.333 45.247 1.086 RESID 4 (G): H 8.906 8.906 8.744 0.162 RESID 5 (T): N 119.761 119.761 114.326 5.435 RESID 5 (T): HA 5.071 5.071 4.963 0.108 RESID 5 (T): CA 58.661 58.661 61.620 -2.959 RESID 5 (T): CB 71.890 71.890 70.086 1.804 RESID 5 (T): H 8.174 8.174 8.169 0.005 RESID 6 (V): N 126.750 126.750 122.475 4.275 RESID 6 (V): HA 3.528 3.528 4.221 -0.693 RESID 6 (V): CA 64.982 64.982 61.085 3.897 RESID 6 (V): CB 31.519 31.519 33.521 -2.002 RESID 6 (V): H 8.852 8.852 8.315 0.537 RESID 7 (K): N 105.153 105.153 130.107 -24.954 RESID 7 (K): HA 4.165 4.165 4.082 0.083 RESID 7 (K): CA 58.873 58.873 58.939 -0.066 RESID 7 (K): CB 34.175 34.175 33.183 0.992 RESID 7 (K): H 9.168 9.168 8.825 0.343 RESID 8 (W): N 110.143 110.143 114.921 -4.778 RESID 8 (W): HA 4.581 4.581 4.680 -0.099 RESID 8 (W): CA 55.935 55.935 56.141 -0.206 RESID 8 (W): CB 30.650 30.650 30.082 0.568 RESID 8 (W): H 7.407 7.407 7.133 0.274 RESID 9 (F): N 120.125 120.125 123.825 -3.700 RESID 9 (F): HA 4.145 4.145 5.010 -0.865 RESID 9 (F): CA 59.379 59.379 57.109 2.270 RESID 9 (F): CB 42.214 42.214 41.052 1.162 RESID 9 (F): H 9.258 9.258 8.496 0.762 RESID 10 (N): N 127.516 127.516 125.079 2.437 RESID 10 (N): HA 4.942 4.942 4.770 0.172 RESID 10 (N): CA 51.906 51.906 51.988 -0.082 RESID 10 (N): CB 39.100 39.100 39.658 -0.558 RESID 10 (N): H 8.230 8.230 7.732 0.498 RESID 11 (A): N 129.268 129.268 128.896 0.372 RESID 11 (A): HA 4.233 4.233 4.314 -0.081 RESID 11 (A): CA 54.086 54.086 53.581 0.505 RESID 11 (A): CB 18.747 18.747 19.019 -0.272 RESID 11 (A): H 9.091 9.091 8.778 0.313 RESID 12 (E): N 116.380 116.380 118.677 -2.297 RESID 12 (E): HA 4.476 4.476 4.066 0.410 RESID 12 (E): CA 56.706 56.706 58.459 -1.753 RESID 12 (E): CB 30.691 30.691 29.361 1.330 RESID 12 (E): H 7.987 7.987 8.351 -0.364 RESID 13 (K): N 114.392 114.392 115.794 -1.402 RESID 13 (K): HA 4.274 4.274 4.443 -0.169 RESID 13 (K): CA 56.386 56.386 56.217 0.169 RESID 13 (K): CB 34.559 34.559 34.354 0.205 RESID 13 (K): H 7.309 7.309 7.936 -0.627 RESID 14 (G): N 105.948 105.948 108.193 -2.245 RESID 14 (G): CA 46.658 46.658 45.101 1.557 RESID 14 (G): H 8.278 8.278 8.130 0.148 RESID 15 (Y): N 111.785 111.785 116.320 -4.535 RESID 15 (Y): HA 4.934 4.934 4.802 0.132 RESID 15 (Y): CA 55.327 55.327 54.050 1.277 RESID 15 (Y): CB 42.372 42.372 39.935 2.437 RESID 15 (Y): H 6.569 6.569 7.542 -0.973 RESID 16 (G): N 105.418 105.418 105.631 -0.213 RESID 16 (G): CA 44.883 44.883 44.803 0.079 RESID 16 (G): H 7.830 7.830 8.021 -0.191 RESID 17 (F): N 114.432 114.432 117.430 -2.998 RESID 17 (F): HA 5.035 5.035 5.468 -0.433 RESID 17 (F): CA 56.843 56.843 56.431 0.412 RESID 17 (F): CB 45.454 45.454 42.968 2.486 RESID 17 (F): H 7.454 7.454 8.026 -0.572 RESID 18 (I): N 121.518 121.518 122.161 -0.643 RESID 18 (I): HA 4.129 4.129 4.553 -0.424 RESID 18 (I): CA 59.659 59.659 59.457 0.202 RESID 18 (I): CB 42.158 42.158 41.349 0.809 RESID 18 (I): H 9.396 9.396 7.769 1.627 RESID 19 (Q): N 126.502 126.502 120.646 5.856 RESID 19 (Q): HA 4.167 4.167 4.987 -0.820 RESID 19 (Q): CA 59.693 59.693 53.868 5.825 RESID 19 (Q): CB 30.170 30.170 31.529 -1.359 RESID 19 (Q): H 9.361 9.361 8.566 0.795 RESID 20 (Q): HA 4.717 4.717 4.688 0.029 RESID 21 (E): N 122.894 122.894 120.013 2.881 RESID 21 (E): HA 4.630 4.630 4.029 0.601 RESID 21 (E): CA 56.686 56.686 58.412 -1.726 RESID 21 (E): CB 30.680 30.680 29.430 1.250 RESID 21 (E): H 9.160 9.160 8.802 0.358 RESID 22 (E): N 117.061 117.061 118.027 -0.966 RESID 22 (E): HA 4.543 4.543 4.144 0.399 RESID 22 (E): CA 53.828 53.828 58.106 -4.278 RESID 22 (E): H 7.926 7.926 8.226 -0.300 RESID 23 (G): N 107.682 107.682 105.694 1.988 RESID 23 (G): CA 45.988 45.988 44.950 1.038 RESID 23 (G): H 7.729 7.729 8.462 -0.733 RESID 24 (P): HA 4.137 4.137 4.749 -0.612 RESID 24 (P): CA 57.122 57.122 62.357 -5.235 RESID 24 (P): CB 33.407 33.407 32.109 1.298 RESID 25 (D): N 118.596 118.596 118.312 0.284 RESID 25 (D): HA 4.790 4.790 4.956 -0.166 RESID 25 (D): CA 55.450 55.450 53.258 2.192 RESID 25 (D): CB 41.367 41.367 42.092 -0.725 RESID 25 (D): H 8.072 8.072 8.347 -0.275 RESID 26 (V): N 120.823 120.823 116.888 3.935 RESID 26 (V): HA 4.301 4.301 4.221 0.080 RESID 26 (V): CA 60.962 60.962 60.722 0.240 RESID 26 (V): CB 34.708 34.708 36.223 -1.515 RESID 26 (V): H 9.284 9.284 8.092 1.192 RESID 27 (F): N 130.612 130.612 126.930 3.682 RESID 27 (F): HA 3.414 3.414 4.105 -0.691 RESID 27 (F): CA 58.799 58.799 56.680 2.119 RESID 27 (F): CB 40.113 40.113 40.122 -0.009 RESID 27 (F): H 8.424 8.424 8.133 0.291 RESID 28 (V): N 124.051 124.051 121.951 2.100 RESID 28 (V): HA 4.363 4.363 4.605 -0.242 RESID 28 (V): CA 57.827 57.827 59.483 -1.656 RESID 28 (V): CB 34.377 34.377 35.531 -1.154 RESID 28 (V): H 7.451 7.451 7.923 -0.472 RESID 29 (H): N 127.054 127.054 120.919 6.135 RESID 29 (H): HA 4.588 4.588 5.092 -0.504 RESID 29 (H): CA 55.827 55.827 55.529 0.298 RESID 29 (H): CB 33.640 33.640 34.303 -0.663 RESID 29 (H): H 8.538 8.538 8.169 0.369 RESID 30 (F): N 122.786 122.786 120.650 2.136 RESID 30 (F): HA 3.918 3.918 4.533 -0.615 RESID 30 (F): CA 59.878 59.878 59.640 0.238 RESID 30 (F): CB 36.370 36.370 39.066 -2.696 RESID 30 (F): H 8.075 8.075 9.047 -0.972 RESID 31 (T): N 116.432 116.432 109.024 7.408 RESID 31 (T): HA 3.654 3.654 3.814 -0.160 RESID 31 (T): CA 60.134 60.134 61.923 -1.790 RESID 31 (T): CB 62.685 62.685 68.523 -5.838 RESID 31 (T): H 6.996 6.996 7.847 -0.851 RESID 32 (A): N 124.577 124.577 122.749 1.828 RESID 32 (A): HA 4.393 4.393 4.619 -0.226 RESID 32 (A): CA 52.621 52.621 51.733 0.888 RESID 32 (A): CB 21.069 21.069 20.886 0.183 RESID 32 (A): H 7.955 7.955 7.761 0.194 RESID 33 (I): N 121.037 121.037 120.777 0.260 RESID 33 (I): HA 3.885 3.885 3.849 0.036 RESID 33 (I): CA 62.796 62.796 63.556 -0.760 RESID 33 (I): CB 37.821 37.821 38.010 -0.189 RESID 33 (I): H 7.660 7.660 7.703 -0.043 RESID 34 (E): N 127.241 127.241 128.181 -0.940 RESID 34 (E): HA 4.305 4.305 4.555 -0.250 RESID 34 (E): CA 54.822 54.822 55.367 -0.545 RESID 34 (E): CB 28.145 28.145 29.142 -0.997 RESID 34 (E): H 8.910 8.910 8.216 0.694 RESID 35 (A): N 120.119 120.119 124.806 -4.687 RESID 35 (A): HA 4.623 4.623 4.633 -0.010 RESID 35 (A): CA 53.525 53.525 51.590 1.935 RESID 35 (A): CB 20.402 20.402 21.264 -0.862 RESID 35 (A): H 7.462 7.462 7.926 -0.464 RESID 36 (D): N 122.296 122.296 121.952 0.344 RESID 36 (D): HA 4.582 4.582 4.796 -0.214 RESID 36 (D): CA 54.932 54.932 53.684 1.248 RESID 36 (D): CB 41.105 41.105 40.727 0.378 RESID 36 (D): H 8.570 8.570 8.723 -0.153 RESID 37 (G): N 109.695 109.695 109.725 -0.030 RESID 37 (G): CA 44.566 44.566 44.387 0.179 RESID 37 (G): H 8.330 8.330 7.805 0.525 RESID 38 (F): N 123.422 123.422 125.093 -1.671 RESID 38 (F): HA 4.046 4.046 4.432 -0.386 RESID 38 (F): CA 59.880 59.880 57.568 2.312 RESID 38 (F): CB 38.434 38.434 38.885 -0.451 RESID 38 (F): H 8.351 8.351 8.091 0.260 RESID 40 (T): HA 3.777 3.777 3.985 -0.208 RESID 40 (T): CA 56.809 56.809 60.591 -3.782 RESID 40 (T): CB 64.518 64.518 70.517 -5.999 RESID 40 (T): H 7.802 7.802 7.376 0.426 RESID 41 (L): N 118.152 118.152 124.825 -6.673 RESID 41 (L): HA 4.431 4.431 4.409 0.022 RESID 41 (L): CA 52.594 52.594 52.429 0.165 RESID 41 (L): CB 46.718 46.718 44.438 2.280 RESID 41 (L): H 5.742 5.742 7.204 -1.462 RESID 42 (N): N 118.219 118.219 118.093 0.126 RESID 42 (N): HA 4.944 4.944 4.831 0.113 RESID 42 (N): CA 52.316 52.316 52.111 0.205 RESID 42 (N): CB 43.392 43.392 40.654 2.738 RESID 42 (N): H 8.192 8.192 8.389 -0.197 RESID 43 (E): N 121.201 121.201 125.749 -4.548 RESID 43 (E): HA 3.557 3.557 3.908 -0.351 RESID 43 (E): CA 58.368 58.368 58.301 0.067 RESID 43 (E): CB 29.362 29.362 29.730 -0.368 RESID 43 (E): H 8.686 8.686 8.973 -0.287 RESID 44 (G): N 114.085 114.085 115.580 -1.495 RESID 44 (G): CA 45.262 45.262 44.715 0.547 RESID 44 (G): H 9.050 9.050 8.657 0.393 RESID 45 (E): N 121.062 121.062 121.578 -0.516 RESID 45 (E): HA 4.169 4.169 4.216 -0.047 RESID 45 (E): CA 56.376 56.376 55.073 1.303 RESID 45 (E): CB 30.262 30.262 31.402 -1.140 RESID 45 (E): H 7.732 7.732 7.835 -0.103 RESID 46 (H): N 126.237 126.237 120.048 6.189 RESID 46 (H): HA 5.019 5.019 4.973 0.046 RESID 46 (H): CA 56.638 56.638 55.267 1.371 RESID 46 (H): CB 33.163 33.163 30.273 2.890 RESID 46 (H): H 8.779 8.779 7.880 0.899 RESID 47 (V): N 115.625 115.625 115.588 0.037 RESID 47 (V): HA 5.353 5.353 4.849 0.504 RESID 47 (V): CA 58.866 58.866 60.111 -1.244 RESID 47 (V): CB 37.051 37.051 35.147 1.904 RESID 47 (V): H 8.542 8.542 9.026 -0.484 RESID 48 (E): N 114.841 114.841 124.968 -10.127 RESID 48 (E): HA 4.638 4.638 5.143 -0.505 RESID 48 (E): CA 55.993 55.993 55.166 0.827 RESID 48 (E): CB 26.162 26.162 32.316 -6.154 RESID 48 (E): H 9.064 9.064 8.432 0.632 RESID 49 (F): N 117.577 117.577 117.340 0.237 RESID 49 (F): HA 5.225 5.225 5.224 0.001 RESID 49 (F): CA 56.659 56.659 56.525 0.134 RESID 49 (F): CB 40.430 40.430 41.712 -1.282 RESID 49 (F): H 8.625 8.625 8.671 -0.046 RESID 50 (E): N 110.691 110.691 124.036 -13.345 RESID 50 (E): HA 5.059 5.059 4.746 0.313 RESID 50 (E): CA 60.010 60.010 54.606 5.404 RESID 50 (E): CB 30.479 30.479 30.490 -0.011 RESID 50 (E): H 8.987 8.987 8.558 0.429 RESID 51 (V): N 121.237 121.237 120.785 0.452 RESID 51 (V): HA 4.697 4.697 4.677 0.020 RESID 51 (V): CA 61.447 61.447 62.707 -1.260 RESID 51 (V): CB 39.068 39.068 32.155 6.913 RESID 51 (V): H 8.666 8.666 8.371 0.295 RESID 52 (E): N 127.902 127.902 128.886 -0.984 RESID 52 (E): HA 4.678 4.678 4.973 -0.295 RESID 52 (E): CA 53.653 53.653 52.800 0.853 RESID 52 (E): CB 31.635 31.635 32.422 -0.787 RESID 52 (E): H 9.288 9.288 8.262 1.026 RESID 54 (G): H 9.310 9.310 8.609 0.701 RESID 55 (R): N 118.579 118.579 120.549 -1.970 RESID 55 (R): HA 4.518 4.518 4.579 -0.061 RESID 55 (R): CA 58.203 58.203 55.910 2.293 RESID 55 (R): CB 33.244 33.244 33.205 0.039 RESID 55 (R): H 8.808 8.808 7.949 0.859 RESID 56 (G): N 113.954 113.954 106.943 7.011 RESID 56 (G): CA 44.341 44.341 43.864 0.477 RESID 56 (G): H 7.784 7.784 7.609 0.175 RESID 57 (G): N 123.476 123.476 109.035 14.441 RESID 57 (G): CA 44.903 44.903 47.114 -2.212 RESID 57 (G): H 8.631 8.631 8.257 0.374 RESID 58 (K): N 114.286 114.286 119.561 -5.275 RESID 58 (K): HA 4.338 4.338 4.203 0.135 RESID 58 (K): CA 55.243 55.243 56.527 -1.284 RESID 58 (K): CB 32.503 32.503 32.207 0.296 RESID 58 (K): H 8.155 8.155 7.860 0.295 RESID 59 (G): N 107.822 107.822 106.665 1.157 RESID 59 (G): CA 44.348 44.348 44.832 -0.484 RESID 59 (G): H 7.284 7.284 7.641 -0.357 RESID 60 (P): HA 4.869 4.869 4.909 -0.040 RESID 60 (P): CA 63.185 63.185 62.644 0.541 RESID 60 (P): CB 32.891 32.891 31.129 1.762 RESID 61 (Q): N 125.734 125.734 125.385 0.349 RESID 61 (Q): HA 5.181 5.181 5.203 -0.022 RESID 61 (Q): CA 50.924 50.924 53.505 -2.582 RESID 61 (Q): CB 22.667 22.667 32.873 -10.206 RESID 61 (Q): H 8.814 8.814 8.095 0.719 RESID 62 (A): N 122.339 122.339 127.082 -4.743 RESID 62 (A): HA 5.051 5.051 4.589 0.462 RESID 62 (A): CA 51.065 51.065 51.881 -0.816 RESID 62 (A): CB 20.215 20.215 17.744 2.471 RESID 62 (A): H 8.976 8.976 8.936 0.040 RESID 63 (K): N 108.503 108.503 120.026 -11.523 RESID 63 (K): HA 4.616 4.616 3.989 0.627 RESID 63 (K): CA 53.434 53.434 58.356 -4.922 RESID 63 (K): H 9.213 9.213 8.128 1.085 RESID 64 (K): N 116.634 116.634 117.838 -1.204 RESID 64 (K): HA 4.132 4.132 4.545 -0.413 RESID 64 (K): CA 54.661 54.661 54.675 -0.014 RESID 64 (K): CB 38.255 38.255 32.659 5.596 RESID 64 (K): H 9.294 9.294 7.468 1.826 RESID 65 (V): N 118.143 118.143 125.461 -7.318 RESID 65 (V): HA 4.648 4.648 4.629 0.019 RESID 65 (V): CA 63.462 63.462 60.550 2.912 RESID 65 (V): CB 31.514 31.514 35.009 -3.495 RESID 65 (V): H 8.124 8.124 7.929 0.195 RESID 66 (R): N 120.977 120.977 124.251 -3.274 RESID 66 (R): HA 4.765 4.765 4.852 -0.087 RESID 66 (R): CA 59.673 59.673 53.575 6.098 RESID 66 (R): CB 31.738 31.738 34.247 -2.509 RESID 66 (R): H 9.062 9.062 8.810 0.252 RESID 67 (R): N 119.118 119.118 122.156 -3.038 RESID 67 (R): HA 4.627 4.627 4.340 0.287 RESID 67 (R): CA 59.469 59.469 56.527 2.942 RESID 67 (R): CB 33.863 33.863 31.044 2.819 RESID 67 (R): H 8.651 8.651 8.641 0.010 N HA C CA CB H RESID 3 (K): -11.901 0.694 ----- 4.724 -3.372 -0.687 RESID 4 (G): -1.708 ----- ----- 1.086 ----- 0.162 RESID 5 (T): 5.435 0.108 ----- -2.959 1.804 0.005 RESID 6 (V): 4.275 -0.693 ----- 3.897 -2.002 0.537 RESID 7 (K): -24.954 0.083 ----- -0.066 0.992 0.343 RESID 8 (W): -4.778 -0.099 ----- -0.206 0.568 0.274 RESID 9 (F): -3.700 -0.865 ----- 2.270 1.162 0.762 RESID 10 (N): 2.437 0.172 ----- -0.082 -0.558 0.498 RESID 11 (A): 0.372 -0.081 ----- 0.505 -0.272 0.313 RESID 12 (E): -2.297 0.410 ----- -1.753 1.330 -0.364 RESID 13 (K): -1.402 -0.169 ----- 0.169 0.205 -0.627 RESID 14 (G): -2.245 ----- ----- 1.557 ----- 0.148 RESID 15 (Y): -4.535 0.132 ----- 1.277 2.437 -0.973 RESID 16 (G): -0.213 ----- ----- 0.079 ----- -0.191 RESID 17 (F): -2.998 -0.433 ----- 0.412 2.486 -0.572 RESID 18 (I): -0.643 -0.424 ----- 0.202 0.809 1.627 RESID 19 (Q): 5.856 -0.820 ----- 5.825 -1.359 0.795 RESID 20 (Q): ----- 0.029 ----- ----- ----- ----- RESID 21 (E): 2.881 0.601 ----- -1.726 1.250 0.358 RESID 22 (E): -0.966 0.399 ----- -4.278 ----- -0.300 RESID 23 (G): 1.988 ----- ----- 1.038 ----- -0.733 RESID 24 (P): ----- -0.612 ----- -5.235 1.298 ----- RESID 25 (D): 0.284 -0.166 ----- 2.192 -0.725 -0.275 RESID 26 (V): 3.935 0.080 ----- 0.240 -1.515 1.192 RESID 27 (F): 3.682 -0.691 ----- 2.119 -0.009 0.291 RESID 28 (V): 2.100 -0.242 ----- -1.656 -1.154 -0.472 RESID 29 (H): 6.135 -0.504 ----- 0.298 -0.663 0.369 RESID 30 (F): 2.136 -0.615 ----- 0.238 -2.696 -0.972 RESID 31 (T): 7.408 -0.160 ----- -1.790 -5.838 -0.851 RESID 32 (A): 1.828 -0.226 ----- 0.888 0.183 0.194 RESID 33 (I): 0.260 0.036 ----- -0.760 -0.189 -0.043 RESID 34 (E): -0.940 -0.250 ----- -0.545 -0.997 0.694 RESID 35 (A): -4.687 -0.010 ----- 1.935 -0.862 -0.464 RESID 36 (D): 0.344 -0.214 ----- 1.248 0.378 -0.153 RESID 37 (G): -0.030 ----- ----- 0.179 ----- 0.525 RESID 38 (F): -1.671 -0.386 ----- 2.312 -0.451 0.260 RESID 40 (T): ----- -0.208 ----- -3.782 -5.999 0.426 RESID 41 (L): -6.673 0.022 ----- 0.165 2.280 -1.462 RESID 42 (N): 0.126 0.113 ----- 0.205 2.738 -0.197 RESID 43 (E): -4.548 -0.351 ----- 0.067 -0.368 -0.287 RESID 44 (G): -1.495 ----- ----- 0.547 ----- 0.393 RESID 45 (E): -0.516 -0.047 ----- 1.303 -1.140 -0.103 RESID 46 (H): 6.189 0.046 ----- 1.371 2.890 0.899 RESID 47 (V): 0.037 0.504 ----- -1.244 1.904 -0.484 RESID 48 (E): -10.127 -0.505 ----- 0.827 -6.154 0.632 RESID 49 (F): 0.237 0.001 ----- 0.134 -1.282 -0.046 RESID 50 (E): -13.345 0.313 ----- 5.404 -0.011 0.429 RESID 51 (V): 0.452 0.020 ----- -1.260 6.913 0.295 RESID 52 (E): -0.984 -0.295 ----- 0.853 -0.787 1.026 RESID 54 (G): ----- ----- ----- ----- ----- 0.701 RESID 55 (R): -1.970 -0.061 ----- 2.293 0.039 0.859 RESID 56 (G): 7.011 ----- ----- 0.477 ----- 0.175 RESID 57 (G): 14.441 ----- ----- -2.212 ----- 0.374 RESID 58 (K): -5.275 0.135 ----- -1.284 0.296 0.295 RESID 59 (G): 1.157 ----- ----- -0.484 ----- -0.357 RESID 60 (P): ----- -0.040 ----- 0.541 1.762 ----- RESID 61 (Q): 0.349 -0.022 ----- -2.582 -10.206 0.719 RESID 62 (A): -4.743 0.462 ----- -0.816 2.471 0.040 RESID 63 (K): -11.523 0.627 ----- -4.922 ----- 1.085 RESID 64 (K): -1.204 -0.413 ----- -0.014 5.596 1.826 RESID 65 (V): -7.318 0.019 ----- 2.912 -3.495 0.195 RESID 66 (R): -3.274 -0.087 ----- 6.098 -2.509 0.252 RESID 67 (R): -3.038 0.287 ----- 2.942 2.819 0.010 DATA CS_STAT_INFO N RMS: 5.846 ppm Count: 59 Average Difference: 1.090 +/- 5.793 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 74 Average Difference: 0.009 +/- 0.514 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.280 ppm Count: 62 Average Difference: -0.340 +/- 2.273 ppm DATA CS_STAT_INFO CB RMS: 2.883 ppm Count: 51 Average Difference: 0.267 +/- 2.899 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 61 Average Difference: -0.161 +/- 0.623 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 122.952 0.161 RESID 2 (K): HA 4.581 4.581 4.554 0.027 RESID 2 (K): CA 53.431 53.431 53.813 -0.382 RESID 2 (K): CB 33.967 33.967 35.813 -1.846 RESID 2 (K): H 8.631 8.631 8.161 0.470 RESID 3 (K): N 107.836 107.836 120.671 -12.835 RESID 3 (K): HA 5.439 5.439 4.662 0.777 RESID 3 (K): CA 59.908 59.908 55.327 4.581 RESID 3 (K): CB 31.588 31.588 35.661 -4.073 RESID 3 (K): H 7.628 7.628 8.509 -0.881 RESID 4 (G): N 108.617 108.617 110.804 -2.187 RESID 4 (G): CA 46.333 46.333 45.557 0.776 RESID 4 (G): H 8.906 8.906 8.654 0.252 RESID 5 (T): N 119.761 119.761 114.536 5.225 RESID 5 (T): HA 5.071 5.071 4.863 0.208 RESID 5 (T): CA 58.661 58.661 61.309 -2.648 RESID 5 (T): CB 71.890 71.890 70.156 1.734 RESID 5 (T): H 8.174 8.174 8.144 0.030 RESID 6 (V): N 126.750 126.750 121.596 5.154 RESID 6 (V): HA 3.528 3.528 4.200 -0.672 RESID 6 (V): CA 64.982 64.982 61.011 3.971 RESID 6 (V): CB 31.519 31.519 33.274 -1.755 RESID 6 (V): H 8.852 8.852 8.323 0.529 RESID 7 (K): N 105.153 105.153 130.392 -25.239 RESID 7 (K): HA 4.165 4.165 4.176 -0.011 RESID 7 (K): CA 58.873 58.873 58.933 -0.060 RESID 7 (K): CB 34.175 34.175 33.399 0.776 RESID 7 (K): H 9.168 9.168 8.681 0.487 RESID 8 (W): N 110.143 110.143 115.412 -5.269 RESID 8 (W): HA 4.581 4.581 4.743 -0.162 RESID 8 (W): CA 55.935 55.935 56.331 -0.396 RESID 8 (W): CB 30.650 30.650 30.044 0.606 RESID 8 (W): H 7.407 7.407 7.155 0.252 RESID 9 (F): N 120.125 120.125 124.376 -4.251 RESID 9 (F): HA 4.145 4.145 5.033 -0.888 RESID 9 (F): CA 59.379 59.379 57.334 2.045 RESID 9 (F): CB 42.214 42.214 41.552 0.662 RESID 9 (F): H 9.258 9.258 8.694 0.564 RESID 10 (N): N 127.516 127.516 126.155 1.361 RESID 10 (N): HA 4.942 4.942 4.846 0.096 RESID 10 (N): CA 51.906 51.906 51.576 0.330 RESID 10 (N): CB 39.100 39.100 39.061 0.039 RESID 10 (N): H 8.230 8.230 8.032 0.198 RESID 11 (A): N 129.268 129.268 129.044 0.224 RESID 11 (A): HA 4.233 4.233 4.096 0.137 RESID 11 (A): CA 54.086 54.086 54.379 -0.293 RESID 11 (A): CB 18.747 18.747 19.147 -0.400 RESID 11 (A): H 9.091 9.091 8.385 0.706 RESID 12 (E): N 116.380 116.380 117.304 -0.924 RESID 12 (E): HA 4.476 4.476 4.072 0.404 RESID 12 (E): CA 56.706 56.706 58.619 -1.913 RESID 12 (E): CB 30.691 30.691 29.435 1.256 RESID 12 (E): H 7.987 7.987 8.284 -0.297 RESID 13 (K): N 114.392 114.392 116.190 -1.798 RESID 13 (K): HA 4.274 4.274 4.411 -0.137 RESID 13 (K): CA 56.386 56.386 55.645 0.741 RESID 13 (K): CB 34.559 34.559 34.070 0.489 RESID 13 (K): H 7.309 7.309 7.623 -0.314 RESID 14 (G): N 105.948 105.948 107.824 -1.876 RESID 14 (G): CA 46.658 46.658 45.193 1.465 RESID 14 (G): H 8.278 8.278 8.427 -0.149 RESID 15 (Y): N 111.785 111.785 116.095 -4.310 RESID 15 (Y): HA 4.934 4.934 4.998 -0.064 RESID 15 (Y): CA 55.327 55.327 54.105 1.222 RESID 15 (Y): CB 42.372 42.372 39.795 2.576 RESID 15 (Y): H 6.569 6.569 7.478 -0.909 RESID 16 (G): N 105.418 105.418 105.312 0.106 RESID 16 (G): CA 44.883 44.883 45.180 -0.297 RESID 16 (G): H 7.830 7.830 8.095 -0.265 RESID 17 (F): N 114.432 114.432 116.620 -2.188 RESID 17 (F): HA 5.035 5.035 5.248 -0.213 RESID 17 (F): CA 56.843 56.843 55.845 0.998 RESID 17 (F): CB 45.454 45.454 43.240 2.214 RESID 17 (F): H 7.454 7.454 7.834 -0.380 RESID 18 (I): N 121.518 121.518 121.765 -0.247 RESID 18 (I): HA 4.129 4.129 4.326 -0.197 RESID 18 (I): CA 59.659 59.659 60.037 -0.378 RESID 18 (I): CB 42.158 42.158 40.740 1.418 RESID 18 (I): H 9.396 9.396 7.771 1.625 RESID 19 (Q): N 126.502 126.502 124.125 2.377 RESID 19 (Q): HA 4.167 4.167 4.744 -0.577 RESID 19 (Q): CA 59.693 59.693 53.479 6.214 RESID 19 (Q): CB 30.170 30.170 29.364 0.806 RESID 19 (Q): H 9.361 9.361 8.836 0.525 RESID 20 (Q): HA 4.717 4.717 4.755 -0.038 RESID 21 (E): N 122.894 122.894 118.837 4.057 RESID 21 (E): HA 4.630 4.630 4.168 0.462 RESID 21 (E): CA 56.686 56.686 58.108 -1.422 RESID 21 (E): CB 30.680 30.680 29.446 1.234 RESID 21 (E): H 9.160 9.160 8.976 0.184 RESID 22 (E): N 117.061 117.061 119.009 -1.948 RESID 22 (E): HA 4.543 4.543 4.189 0.354 RESID 22 (E): CA 53.828 53.828 57.772 -3.944 RESID 22 (E): H 7.926 7.926 8.358 -0.432 RESID 23 (G): N 107.682 107.682 106.277 1.405 RESID 23 (G): CA 45.988 45.988 45.094 0.894 RESID 23 (G): H 7.729 7.729 8.160 -0.431 RESID 24 (P): HA 4.137 4.137 4.705 -0.568 RESID 24 (P): CA 57.122 57.122 62.449 -5.327 RESID 24 (P): CB 33.407 33.407 32.187 1.220 RESID 25 (D): N 118.596 118.596 117.673 0.923 RESID 25 (D): HA 4.790 4.790 4.807 -0.017 RESID 25 (D): CA 55.450 55.450 53.169 2.281 RESID 25 (D): CB 41.367 41.367 42.024 -0.657 RESID 25 (D): H 8.072 8.072 8.437 -0.365 RESID 26 (V): N 120.823 120.823 115.999 4.824 RESID 26 (V): HA 4.301 4.301 4.187 0.114 RESID 26 (V): CA 60.962 60.962 60.742 0.221 RESID 26 (V): CB 34.708 34.708 34.860 -0.152 RESID 26 (V): H 9.284 9.284 7.799 1.485 RESID 27 (F): N 130.612 130.612 126.186 4.426 RESID 27 (F): HA 3.414 3.414 4.116 -0.702 RESID 27 (F): CA 58.799 58.799 57.640 1.159 RESID 27 (F): CB 40.113 40.113 40.163 -0.050 RESID 27 (F): H 8.424 8.424 8.143 0.281 RESID 28 (V): N 124.051 124.051 121.969 2.082 RESID 28 (V): HA 4.363 4.363 4.744 -0.381 RESID 28 (V): CA 57.827 57.827 59.606 -1.779 RESID 28 (V): CB 34.377 34.377 35.400 -1.022 RESID 28 (V): H 7.451 7.451 8.023 -0.572 RESID 29 (H): N 127.054 127.054 122.461 4.593 RESID 29 (H): HA 4.588 4.588 5.232 -0.644 RESID 29 (H): CA 55.827 55.827 55.337 0.490 RESID 29 (H): CB 33.640 33.640 34.344 -0.704 RESID 29 (H): H 8.538 8.538 8.343 0.195 RESID 30 (F): N 122.786 122.786 120.680 2.106 RESID 30 (F): HA 3.918 3.918 4.506 -0.588 RESID 30 (F): CA 59.878 59.878 59.580 0.298 RESID 30 (F): CB 36.370 36.370 38.910 -2.540 RESID 30 (F): H 8.075 8.075 9.229 -1.154 RESID 31 (T): N 116.432 116.432 112.948 3.484 RESID 31 (T): HA 3.654 3.654 3.853 -0.199 RESID 31 (T): CA 60.134 60.134 62.235 -2.101 RESID 31 (T): CB 62.685 62.685 68.829 -6.144 RESID 31 (T): H 6.996 6.996 8.034 -1.038 RESID 32 (A): N 124.577 124.577 122.680 1.897 RESID 32 (A): HA 4.393 4.393 4.601 -0.208 RESID 32 (A): CA 52.621 52.621 51.927 0.694 RESID 32 (A): CB 21.069 21.069 21.014 0.055 RESID 32 (A): H 7.955 7.955 7.699 0.256 RESID 33 (I): N 121.037 121.037 121.080 -0.043 RESID 33 (I): HA 3.885 3.885 3.863 0.022 RESID 33 (I): CA 62.796 62.796 63.477 -0.681 RESID 33 (I): CB 37.821 37.821 37.893 -0.072 RESID 33 (I): H 7.660 7.660 7.711 -0.051 RESID 34 (E): N 127.241 127.241 128.413 -1.172 RESID 34 (E): HA 4.305 4.305 4.538 -0.233 RESID 34 (E): CA 54.822 54.822 55.442 -0.620 RESID 34 (E): CB 28.145 28.145 29.272 -1.127 RESID 34 (E): H 8.910 8.910 8.153 0.757 RESID 35 (A): N 120.119 120.119 125.051 -4.932 RESID 35 (A): HA 4.623 4.623 4.587 0.036 RESID 35 (A): CA 53.525 53.525 51.115 2.410 RESID 35 (A): CB 20.402 20.402 21.201 -0.799 RESID 35 (A): H 7.462 7.462 7.819 -0.357 RESID 36 (D): N 122.296 122.296 121.886 0.410 RESID 36 (D): HA 4.582 4.582 4.785 -0.203 RESID 36 (D): CA 54.932 54.932 54.066 0.867 RESID 36 (D): CB 41.105 41.105 40.082 1.023 RESID 36 (D): H 8.570 8.570 8.669 -0.099 RESID 37 (G): N 109.695 109.695 109.144 0.551 RESID 37 (G): CA 44.566 44.566 44.493 0.073 RESID 37 (G): H 8.330 8.330 7.907 0.423 RESID 38 (F): N 123.422 123.422 124.487 -1.065 RESID 38 (F): HA 4.046 4.046 4.461 -0.415 RESID 38 (F): CA 59.880 59.880 58.296 1.584 RESID 38 (F): CB 38.434 38.434 39.182 -0.748 RESID 38 (F): H 8.351 8.351 8.659 -0.308 RESID 40 (T): HA 3.777 3.777 4.127 -0.350 RESID 40 (T): CA 56.809 56.809 61.349 -4.540 RESID 40 (T): CB 64.518 64.518 70.361 -5.843 RESID 40 (T): H 7.802 7.802 8.255 -0.453 RESID 41 (L): N 118.152 118.152 124.119 -5.967 RESID 41 (L): HA 4.431 4.431 4.390 0.041 RESID 41 (L): CA 52.594 52.594 53.553 -0.959 RESID 41 (L): CB 46.718 46.718 43.916 2.802 RESID 41 (L): H 5.742 5.742 7.516 -1.774 RESID 42 (N): N 118.219 118.219 118.930 -0.711 RESID 42 (N): HA 4.944 4.944 4.882 0.062 RESID 42 (N): CA 52.316 52.316 52.117 0.199 RESID 42 (N): CB 43.392 43.392 40.476 2.916 RESID 42 (N): H 8.192 8.192 8.432 -0.240 RESID 43 (E): N 121.201 121.201 124.957 -3.756 RESID 43 (E): HA 3.557 3.557 3.974 -0.417 RESID 43 (E): CA 58.368 58.368 58.262 0.106 RESID 43 (E): CB 29.362 29.362 29.634 -0.272 RESID 43 (E): H 8.686 8.686 8.984 -0.298 RESID 44 (G): N 114.085 114.085 115.701 -1.616 RESID 44 (G): CA 45.262 45.262 44.593 0.669 RESID 44 (G): H 9.050 9.050 8.613 0.437 RESID 45 (E): N 121.062 121.062 122.594 -1.532 RESID 45 (E): HA 4.169 4.169 4.118 0.051 RESID 45 (E): CA 56.376 56.376 55.316 1.060 RESID 45 (E): CB 30.262 30.262 31.263 -1.001 RESID 45 (E): H 7.732 7.732 7.928 -0.196 RESID 46 (H): N 126.237 126.237 120.093 6.144 RESID 46 (H): HA 5.019 5.019 4.831 0.188 RESID 46 (H): CA 56.638 56.638 55.568 1.070 RESID 46 (H): CB 33.163 33.163 30.215 2.948 RESID 46 (H): H 8.779 8.779 7.850 0.929 RESID 47 (V): N 115.625 115.625 114.428 1.197 RESID 47 (V): HA 5.353 5.353 4.900 0.453 RESID 47 (V): CA 58.866 58.866 60.182 -1.316 RESID 47 (V): CB 37.051 37.051 35.502 1.549 RESID 47 (V): H 8.542 8.542 9.051 -0.509 RESID 48 (E): N 114.841 114.841 124.265 -9.424 RESID 48 (E): HA 4.638 4.638 5.188 -0.550 RESID 48 (E): CA 55.993 55.993 55.166 0.827 RESID 48 (E): CB 26.162 26.162 32.682 -6.520 RESID 48 (E): H 9.064 9.064 8.513 0.551 RESID 49 (F): N 117.577 117.577 116.853 0.724 RESID 49 (F): HA 5.225 5.225 5.168 0.057 RESID 49 (F): CA 56.659 56.659 56.761 -0.103 RESID 49 (F): CB 40.430 40.430 41.922 -1.492 RESID 49 (F): H 8.625 8.625 9.017 -0.392 RESID 50 (E): N 110.691 110.691 124.763 -14.072 RESID 50 (E): HA 5.059 5.059 4.640 0.419 RESID 50 (E): CA 60.010 60.010 53.913 6.097 RESID 50 (E): CB 30.479 30.479 30.445 0.034 RESID 50 (E): H 8.987 8.987 8.568 0.419 RESID 51 (V): N 121.237 121.237 121.492 -0.255 RESID 51 (V): HA 4.697 4.697 4.852 -0.155 RESID 51 (V): CA 61.447 61.447 62.654 -1.207 RESID 51 (V): CB 39.068 39.068 32.452 6.616 RESID 51 (V): H 8.666 8.666 8.214 0.452 RESID 52 (E): N 127.902 127.902 128.206 -0.304 RESID 52 (E): HA 4.678 4.678 4.903 -0.225 RESID 52 (E): CA 53.653 53.653 52.823 0.830 RESID 52 (E): CB 31.635 31.635 32.068 -0.433 RESID 52 (E): H 9.288 9.288 8.122 1.166 RESID 54 (G): H 9.310 9.310 8.611 0.699 RESID 55 (R): N 118.579 118.579 121.492 -2.913 RESID 55 (R): HA 4.518 4.518 4.503 0.015 RESID 55 (R): CA 58.203 58.203 56.136 2.067 RESID 55 (R): CB 33.244 33.244 33.507 -0.263 RESID 55 (R): H 8.808 8.808 7.871 0.937 RESID 56 (G): N 113.954 113.954 105.996 7.958 RESID 56 (G): CA 44.341 44.341 43.603 0.738 RESID 56 (G): H 7.784 7.784 7.485 0.299 RESID 57 (G): N 123.476 123.476 108.864 14.612 RESID 57 (G): CA 44.903 44.903 46.803 -1.900 RESID 57 (G): H 8.631 8.631 8.043 0.588 RESID 58 (K): N 114.286 114.286 119.773 -5.487 RESID 58 (K): HA 4.338 4.338 4.210 0.128 RESID 58 (K): CA 55.243 55.243 56.120 -0.877 RESID 58 (K): CB 32.503 32.503 31.378 1.125 RESID 58 (K): H 8.155 8.155 7.796 0.359 RESID 59 (G): N 107.822 107.822 107.216 0.606 RESID 59 (G): CA 44.348 44.348 44.919 -0.571 RESID 59 (G): H 7.284 7.284 7.737 -0.453 RESID 60 (P): HA 4.869 4.869 4.923 -0.054 RESID 60 (P): CA 63.185 63.185 62.686 0.499 RESID 60 (P): CB 32.891 32.891 31.232 1.659 RESID 61 (Q): N 125.734 125.734 124.712 1.022 RESID 61 (Q): HA 5.181 5.181 5.259 -0.078 RESID 61 (Q): CA 50.924 50.924 53.397 -2.473 RESID 61 (Q): CB 22.667 22.667 33.108 -10.441 RESID 61 (Q): H 8.814 8.814 8.060 0.754 RESID 62 (A): N 122.339 122.339 125.338 -2.999 RESID 62 (A): HA 5.051 5.051 4.591 0.460 RESID 62 (A): CA 51.065 51.065 51.537 -0.472 RESID 62 (A): CB 20.215 20.215 17.451 2.764 RESID 62 (A): H 8.976 8.976 8.900 0.076 RESID 63 (K): N 108.503 108.503 120.035 -11.532 RESID 63 (K): HA 4.616 4.616 4.045 0.571 RESID 63 (K): CA 53.434 53.434 58.597 -5.163 RESID 63 (K): H 9.213 9.213 7.943 1.270 RESID 64 (K): N 116.634 116.634 119.143 -2.509 RESID 64 (K): HA 4.132 4.132 4.550 -0.418 RESID 64 (K): CA 54.661 54.661 54.848 -0.187 RESID 64 (K): CB 38.255 38.255 32.765 5.490 RESID 64 (K): H 9.294 9.294 7.510 1.784 RESID 65 (V): N 118.143 118.143 125.594 -7.451 RESID 65 (V): HA 4.648 4.648 4.624 0.024 RESID 65 (V): CA 63.462 63.462 60.682 2.780 RESID 65 (V): CB 31.514 31.514 35.078 -3.564 RESID 65 (V): H 8.124 8.124 7.968 0.156 RESID 66 (R): N 120.977 120.977 124.494 -3.517 RESID 66 (R): HA 4.765 4.765 4.861 -0.096 RESID 66 (R): CA 59.673 59.673 53.713 5.960 RESID 66 (R): CB 31.738 31.738 34.218 -2.480 RESID 66 (R): H 9.062 9.062 8.855 0.207 RESID 67 (R): N 119.118 119.118 122.338 -3.220 RESID 67 (R): HA 4.627 4.627 4.337 0.290 RESID 67 (R): CA 59.469 59.469 56.520 2.949 RESID 67 (R): CB 33.863 33.863 31.029 2.834 RESID 67 (R): H 8.651 8.651 8.644 0.007 N HA C CA CB H RESID 3 (K): -12.835 0.777 ----- 4.581 -4.073 -0.881 RESID 4 (G): -2.187 ----- ----- 0.776 ----- 0.252 RESID 5 (T): 5.225 0.208 ----- -2.648 1.734 0.030 RESID 6 (V): 5.154 -0.672 ----- 3.971 -1.755 0.529 RESID 7 (K): -25.239 -0.011 ----- -0.060 0.776 0.487 RESID 8 (W): -5.269 -0.162 ----- -0.396 0.606 0.252 RESID 9 (F): -4.251 -0.888 ----- 2.045 0.662 0.564 RESID 10 (N): 1.361 0.096 ----- 0.330 0.039 0.198 RESID 11 (A): 0.224 0.137 ----- -0.293 -0.400 0.706 RESID 12 (E): -0.924 0.404 ----- -1.913 1.256 -0.297 RESID 13 (K): -1.798 -0.137 ----- 0.741 0.489 -0.314 RESID 14 (G): -1.876 ----- ----- 1.465 ----- -0.149 RESID 15 (Y): -4.310 -0.064 ----- 1.222 2.576 -0.909 RESID 16 (G): 0.106 ----- ----- -0.297 ----- -0.265 RESID 17 (F): -2.188 -0.213 ----- 0.998 2.214 -0.380 RESID 18 (I): -0.247 -0.197 ----- -0.378 1.418 1.625 RESID 19 (Q): 2.377 -0.577 ----- 6.214 0.806 0.525 RESID 20 (Q): ----- -0.038 ----- ----- ----- ----- RESID 21 (E): 4.057 0.462 ----- -1.422 1.234 0.184 RESID 22 (E): -1.948 0.354 ----- -3.944 ----- -0.432 RESID 23 (G): 1.405 ----- ----- 0.894 ----- -0.431 RESID 24 (P): ----- -0.568 ----- -5.327 1.220 ----- RESID 25 (D): 0.923 -0.017 ----- 2.281 -0.657 -0.365 RESID 26 (V): 4.824 0.114 ----- 0.221 -0.152 1.485 RESID 27 (F): 4.426 -0.702 ----- 1.159 -0.050 0.281 RESID 28 (V): 2.082 -0.381 ----- -1.779 -1.022 -0.572 RESID 29 (H): 4.593 -0.644 ----- 0.490 -0.704 0.195 RESID 30 (F): 2.106 -0.588 ----- 0.298 -2.540 -1.154 RESID 31 (T): 3.484 -0.199 ----- -2.101 -6.144 -1.038 RESID 32 (A): 1.897 -0.208 ----- 0.694 0.055 0.256 RESID 33 (I): -0.043 0.022 ----- -0.681 -0.072 -0.051 RESID 34 (E): -1.172 -0.233 ----- -0.620 -1.127 0.757 RESID 35 (A): -4.932 0.036 ----- 2.410 -0.799 -0.357 RESID 36 (D): 0.410 -0.203 ----- 0.867 1.023 -0.099 RESID 37 (G): 0.551 ----- ----- 0.073 ----- 0.423 RESID 38 (F): -1.065 -0.415 ----- 1.584 -0.748 -0.308 RESID 40 (T): ----- -0.350 ----- -4.540 -5.843 -0.453 RESID 41 (L): -5.967 0.041 ----- -0.959 2.802 -1.774 RESID 42 (N): -0.711 0.062 ----- 0.199 2.916 -0.240 RESID 43 (E): -3.756 -0.417 ----- 0.106 -0.272 -0.298 RESID 44 (G): -1.616 ----- ----- 0.669 ----- 0.437 RESID 45 (E): -1.532 0.051 ----- 1.060 -1.001 -0.196 RESID 46 (H): 6.144 0.188 ----- 1.070 2.948 0.929 RESID 47 (V): 1.197 0.453 ----- -1.316 1.549 -0.509 RESID 48 (E): -9.424 -0.550 ----- 0.827 -6.520 0.551 RESID 49 (F): 0.724 0.057 ----- -0.103 -1.492 -0.392 RESID 50 (E): -14.072 0.419 ----- 6.097 0.034 0.419 RESID 51 (V): -0.255 -0.155 ----- -1.207 6.616 0.452 RESID 52 (E): -0.304 -0.225 ----- 0.830 -0.433 1.166 RESID 54 (G): ----- ----- ----- ----- ----- 0.699 RESID 55 (R): -2.913 0.015 ----- 2.067 -0.263 0.937 RESID 56 (G): 7.958 ----- ----- 0.738 ----- 0.299 RESID 57 (G): 14.612 ----- ----- -1.900 ----- 0.588 RESID 58 (K): -5.487 0.128 ----- -0.877 1.125 0.359 RESID 59 (G): 0.606 ----- ----- -0.571 ----- -0.453 RESID 60 (P): ----- -0.054 ----- 0.499 1.659 ----- RESID 61 (Q): 1.022 -0.078 ----- -2.473 -10.441 0.754 RESID 62 (A): -2.999 0.460 ----- -0.472 2.764 0.076 RESID 63 (K): -11.532 0.571 ----- -5.163 ----- 1.270 RESID 64 (K): -2.509 -0.418 ----- -0.187 5.490 1.784 RESID 65 (V): -7.451 0.024 ----- 2.780 -3.564 0.156 RESID 66 (R): -3.517 -0.096 ----- 5.960 -2.480 0.207 RESID 67 (R): -3.220 0.290 ----- 2.949 2.834 0.007 DATA CS_STAT_INFO N RMS: 5.835 ppm Count: 59 Average Difference: 1.185 +/- 5.763 ppm DATA CS_STAT_INFO HA RMS: 0.488 ppm Count: 74 Average Difference: -0.002 +/- 0.491 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.304 ppm Count: 62 Average Difference: -0.277 +/- 2.306 ppm DATA CS_STAT_INFO CB RMS: 2.889 ppm Count: 51 Average Difference: 0.148 +/- 2.913 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 61 Average Difference: -0.131 +/- 0.669 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 121.406 1.707 RESID 2 (K): HA 4.581 4.581 4.541 0.040 RESID 2 (K): CA 53.431 53.431 54.711 -1.280 RESID 2 (K): CB 33.967 33.967 35.999 -2.032 RESID 2 (K): H 8.631 8.631 8.591 0.040 RESID 3 (K): N 107.836 107.836 120.825 -12.989 RESID 3 (K): HA 5.439 5.439 4.810 0.629 RESID 3 (K): CA 59.908 59.908 54.971 4.937 RESID 3 (K): CB 31.588 31.588 35.224 -3.636 RESID 3 (K): H 7.628 7.628 8.393 -0.765 RESID 4 (G): N 108.617 108.617 109.891 -1.274 RESID 4 (G): CA 46.333 46.333 45.673 0.660 RESID 4 (G): H 8.906 8.906 8.735 0.171 RESID 5 (T): N 119.761 119.761 114.693 5.068 RESID 5 (T): HA 5.071 5.071 4.909 0.162 RESID 5 (T): CA 58.661 58.661 61.242 -2.581 RESID 5 (T): CB 71.890 71.890 70.155 1.735 RESID 5 (T): H 8.174 8.174 8.173 0.001 RESID 6 (V): N 126.750 126.750 121.567 5.183 RESID 6 (V): HA 3.528 3.528 4.388 -0.860 RESID 6 (V): CA 64.982 64.982 60.715 4.267 RESID 6 (V): CB 31.519 31.519 33.578 -2.059 RESID 6 (V): H 8.852 8.852 8.336 0.516 RESID 7 (K): N 105.153 105.153 130.645 -25.492 RESID 7 (K): HA 4.165 4.165 4.308 -0.143 RESID 7 (K): CA 58.873 58.873 59.119 -0.246 RESID 7 (K): CB 34.175 34.175 34.027 0.148 RESID 7 (K): H 9.168 9.168 8.386 0.782 RESID 8 (W): N 110.143 110.143 116.158 -6.015 RESID 8 (W): HA 4.581 4.581 4.746 -0.165 RESID 8 (W): CA 55.935 55.935 56.851 -0.916 RESID 8 (W): CB 30.650 30.650 30.823 -0.173 RESID 8 (W): H 7.407 7.407 7.272 0.135 RESID 9 (F): N 120.125 120.125 125.452 -5.327 RESID 9 (F): HA 4.145 4.145 5.074 -0.929 RESID 9 (F): CA 59.379 59.379 57.371 2.008 RESID 9 (F): CB 42.214 42.214 41.114 1.100 RESID 9 (F): H 9.258 9.258 8.722 0.536 RESID 10 (N): N 127.516 127.516 127.302 0.214 RESID 10 (N): HA 4.942 4.942 4.803 0.139 RESID 10 (N): CA 51.906 51.906 51.579 0.327 RESID 10 (N): CB 39.100 39.100 37.992 1.108 RESID 10 (N): H 8.230 8.230 8.431 -0.201 RESID 11 (A): N 129.268 129.268 128.287 0.981 RESID 11 (A): HA 4.233 4.233 4.095 0.138 RESID 11 (A): CA 54.086 54.086 54.472 -0.386 RESID 11 (A): CB 18.747 18.747 18.890 -0.143 RESID 11 (A): H 9.091 9.091 8.192 0.899 RESID 12 (E): N 116.380 116.380 117.110 -0.730 RESID 12 (E): HA 4.476 4.476 4.037 0.439 RESID 12 (E): CA 56.706 56.706 58.386 -1.680 RESID 12 (E): CB 30.691 30.691 29.791 0.900 RESID 12 (E): H 7.987 7.987 8.061 -0.074 RESID 13 (K): N 114.392 114.392 116.104 -1.712 RESID 13 (K): HA 4.274 4.274 4.104 0.170 RESID 13 (K): CA 56.386 56.386 55.554 0.832 RESID 13 (K): CB 34.559 34.559 33.367 1.192 RESID 13 (K): H 7.309 7.309 7.471 -0.162 RESID 14 (G): N 105.948 105.948 106.481 -0.533 RESID 14 (G): CA 46.658 46.658 44.874 1.784 RESID 14 (G): H 8.278 8.278 8.136 0.142 RESID 15 (Y): N 111.785 111.785 117.981 -6.196 RESID 15 (Y): HA 4.934 4.934 5.062 -0.128 RESID 15 (Y): CA 55.327 55.327 54.770 0.557 RESID 15 (Y): CB 42.372 42.372 40.983 1.389 RESID 15 (Y): H 6.569 6.569 6.756 -0.187 RESID 16 (G): N 105.418 105.418 105.424 -0.006 RESID 16 (G): CA 44.883 44.883 45.330 -0.447 RESID 16 (G): H 7.830 7.830 8.309 -0.479 RESID 17 (F): N 114.432 114.432 117.612 -3.180 RESID 17 (F): HA 5.035 5.035 5.364 -0.329 RESID 17 (F): CA 56.843 56.843 56.034 0.809 RESID 17 (F): CB 45.454 45.454 42.867 2.587 RESID 17 (F): H 7.454 7.454 7.947 -0.493 RESID 18 (I): N 121.518 121.518 121.901 -0.383 RESID 18 (I): HA 4.129 4.129 4.409 -0.280 RESID 18 (I): CA 59.659 59.659 59.801 -0.142 RESID 18 (I): CB 42.158 42.158 40.896 1.262 RESID 18 (I): H 9.396 9.396 7.722 1.674 RESID 19 (Q): N 126.502 126.502 121.169 5.333 RESID 19 (Q): HA 4.167 4.167 4.899 -0.732 RESID 19 (Q): CA 59.693 59.693 54.344 5.349 RESID 19 (Q): CB 30.170 30.170 30.517 -0.347 RESID 19 (Q): H 9.361 9.361 8.761 0.600 RESID 20 (Q): HA 4.717 4.717 4.873 -0.156 RESID 21 (E): N 122.894 122.894 118.770 4.124 RESID 21 (E): HA 4.630 4.630 4.100 0.530 RESID 21 (E): CA 56.686 56.686 57.894 -1.208 RESID 21 (E): CB 30.680 30.680 29.304 1.376 RESID 21 (E): H 9.160 9.160 8.829 0.331 RESID 22 (E): N 117.061 117.061 118.884 -1.823 RESID 22 (E): HA 4.543 4.543 4.142 0.401 RESID 22 (E): CA 53.828 53.828 58.428 -4.600 RESID 22 (E): H 7.926 7.926 8.304 -0.378 RESID 23 (G): N 107.682 107.682 106.384 1.298 RESID 23 (G): CA 45.988 45.988 45.013 0.975 RESID 23 (G): H 7.729 7.729 8.119 -0.390 RESID 24 (P): HA 4.137 4.137 4.773 -0.636 RESID 24 (P): CA 57.122 57.122 62.337 -5.215 RESID 24 (P): CB 33.407 33.407 31.989 1.418 RESID 25 (D): N 118.596 118.596 117.784 0.812 RESID 25 (D): HA 4.790 4.790 5.103 -0.313 RESID 25 (D): CA 55.450 55.450 53.311 2.139 RESID 25 (D): CB 41.367 41.367 41.704 -0.337 RESID 25 (D): H 8.072 8.072 8.492 -0.420 RESID 26 (V): N 120.823 120.823 116.087 4.736 RESID 26 (V): HA 4.301 4.301 4.130 0.171 RESID 26 (V): CA 60.962 60.962 61.097 -0.135 RESID 26 (V): CB 34.708 34.708 35.754 -1.046 RESID 26 (V): H 9.284 9.284 7.870 1.414 RESID 27 (F): N 130.612 130.612 126.966 3.646 RESID 27 (F): HA 3.414 3.414 4.075 -0.661 RESID 27 (F): CA 58.799 58.799 56.720 2.079 RESID 27 (F): CB 40.113 40.113 40.119 -0.006 RESID 27 (F): H 8.424 8.424 8.128 0.296 RESID 28 (V): N 124.051 124.051 123.526 0.525 RESID 28 (V): HA 4.363 4.363 4.625 -0.262 RESID 28 (V): CA 57.827 57.827 59.440 -1.613 RESID 28 (V): CB 34.377 34.377 35.571 -1.194 RESID 28 (V): H 7.451 7.451 7.985 -0.534 RESID 29 (H): N 127.054 127.054 123.575 3.479 RESID 29 (H): HA 4.588 4.588 5.249 -0.661 RESID 29 (H): CA 55.827 55.827 54.634 1.193 RESID 29 (H): CB 33.640 33.640 34.120 -0.480 RESID 29 (H): H 8.538 8.538 8.292 0.246 RESID 30 (F): N 122.786 122.786 122.058 0.728 RESID 30 (F): HA 3.918 3.918 4.481 -0.563 RESID 30 (F): CA 59.878 59.878 59.441 0.437 RESID 30 (F): CB 36.370 36.370 38.958 -2.588 RESID 30 (F): H 8.075 8.075 9.373 -1.298 RESID 31 (T): N 116.432 116.432 112.593 3.839 RESID 31 (T): HA 3.654 3.654 3.931 -0.277 RESID 31 (T): CA 60.134 60.134 63.280 -3.146 RESID 31 (T): CB 62.685 62.685 69.082 -6.397 RESID 31 (T): H 6.996 6.996 7.934 -0.938 RESID 32 (A): N 124.577 124.577 122.709 1.868 RESID 32 (A): HA 4.393 4.393 4.629 -0.236 RESID 32 (A): CA 52.621 52.621 51.619 1.002 RESID 32 (A): CB 21.069 21.069 20.887 0.182 RESID 32 (A): H 7.955 7.955 7.788 0.167 RESID 33 (I): N 121.037 121.037 120.595 0.442 RESID 33 (I): HA 3.885 3.885 3.912 -0.027 RESID 33 (I): CA 62.796 62.796 63.087 -0.291 RESID 33 (I): CB 37.821 37.821 38.074 -0.253 RESID 33 (I): H 7.660 7.660 7.572 0.088 RESID 34 (E): N 127.241 127.241 128.676 -1.435 RESID 34 (E): HA 4.305 4.305 4.525 -0.220 RESID 34 (E): CA 54.822 54.822 55.354 -0.532 RESID 34 (E): CB 28.145 28.145 29.266 -1.121 RESID 34 (E): H 8.910 8.910 8.225 0.685 RESID 35 (A): N 120.119 120.119 126.446 -6.327 RESID 35 (A): HA 4.623 4.623 4.558 0.065 RESID 35 (A): CA 53.525 53.525 50.986 2.539 RESID 35 (A): CB 20.402 20.402 21.014 -0.612 RESID 35 (A): H 7.462 7.462 8.087 -0.625 RESID 36 (D): N 122.296 122.296 121.740 0.556 RESID 36 (D): HA 4.582 4.582 4.674 -0.092 RESID 36 (D): CA 54.932 54.932 53.527 1.405 RESID 36 (D): CB 41.105 41.105 39.446 1.659 RESID 36 (D): H 8.570 8.570 8.447 0.123 RESID 37 (G): N 109.695 109.695 107.683 2.012 RESID 37 (G): CA 44.566 44.566 44.384 0.182 RESID 37 (G): H 8.330 8.330 7.402 0.928 RESID 38 (F): N 123.422 123.422 119.890 3.532 RESID 38 (F): HA 4.046 4.046 4.540 -0.494 RESID 38 (F): CA 59.880 59.880 59.029 0.851 RESID 38 (F): CB 38.434 38.434 39.068 -0.634 RESID 38 (F): H 8.351 8.351 8.053 0.298 RESID 40 (T): HA 3.777 3.777 4.490 -0.713 RESID 40 (T): CA 56.809 56.809 60.457 -3.648 RESID 40 (T): CB 64.518 64.518 70.476 -5.958 RESID 40 (T): H 7.802 7.802 8.160 -0.358 RESID 41 (L): N 118.152 118.152 120.912 -2.760 RESID 41 (L): HA 4.431 4.431 4.472 -0.041 RESID 41 (L): CA 52.594 52.594 53.614 -1.020 RESID 41 (L): CB 46.718 46.718 43.378 3.340 RESID 41 (L): H 5.742 5.742 7.566 -1.824 RESID 42 (N): N 118.219 118.219 118.273 -0.054 RESID 42 (N): HA 4.944 4.944 4.917 0.027 RESID 42 (N): CA 52.316 52.316 52.098 0.218 RESID 42 (N): CB 43.392 43.392 40.581 2.811 RESID 42 (N): H 8.192 8.192 8.369 -0.177 RESID 43 (E): N 121.201 121.201 125.967 -4.766 RESID 43 (E): HA 3.557 3.557 3.921 -0.364 RESID 43 (E): CA 58.368 58.368 58.304 0.064 RESID 43 (E): CB 29.362 29.362 29.671 -0.309 RESID 43 (E): H 8.686 8.686 9.047 -0.361 RESID 44 (G): N 114.085 114.085 115.748 -1.663 RESID 44 (G): CA 45.262 45.262 44.615 0.647 RESID 44 (G): H 9.050 9.050 8.851 0.199 RESID 45 (E): N 121.062 121.062 121.851 -0.789 RESID 45 (E): HA 4.169 4.169 4.177 -0.008 RESID 45 (E): CA 56.376 56.376 55.103 1.273 RESID 45 (E): CB 30.262 30.262 31.349 -1.087 RESID 45 (E): H 7.732 7.732 7.886 -0.154 RESID 46 (H): N 126.237 126.237 119.859 6.378 RESID 46 (H): HA 5.019 5.019 4.908 0.111 RESID 46 (H): CA 56.638 56.638 55.027 1.611 RESID 46 (H): CB 33.163 33.163 30.372 2.792 RESID 46 (H): H 8.779 8.779 7.730 1.049 RESID 47 (V): N 115.625 115.625 115.264 0.361 RESID 47 (V): HA 5.353 5.353 4.936 0.417 RESID 47 (V): CA 58.866 58.866 60.285 -1.419 RESID 47 (V): CB 37.051 37.051 35.236 1.815 RESID 47 (V): H 8.542 8.542 8.910 -0.368 RESID 48 (E): N 114.841 114.841 123.823 -8.982 RESID 48 (E): HA 4.638 4.638 4.562 0.076 RESID 48 (E): CA 55.993 55.993 55.928 0.065 RESID 48 (E): CB 26.162 26.162 31.381 -5.219 RESID 48 (E): H 9.064 9.064 8.412 0.652 RESID 49 (F): N 117.577 117.577 116.391 1.186 RESID 49 (F): HA 5.225 5.225 5.116 0.109 RESID 49 (F): CA 56.659 56.659 56.541 0.118 RESID 49 (F): CB 40.430 40.430 41.942 -1.512 RESID 49 (F): H 8.625 8.625 8.868 -0.243 RESID 50 (E): N 110.691 110.691 124.453 -13.762 RESID 50 (E): HA 5.059 5.059 4.521 0.538 RESID 50 (E): CA 60.010 60.010 54.069 5.941 RESID 50 (E): CB 30.479 30.479 29.648 0.831 RESID 50 (E): H 8.987 8.987 8.459 0.528 RESID 51 (V): N 121.237 121.237 121.272 -0.035 RESID 51 (V): HA 4.697 4.697 4.951 -0.254 RESID 51 (V): CA 61.447 61.447 61.642 -0.195 RESID 51 (V): CB 39.068 39.068 32.113 6.955 RESID 51 (V): H 8.666 8.666 8.143 0.523 RESID 52 (E): N 127.902 127.902 128.262 -0.360 RESID 52 (E): HA 4.678 4.678 4.892 -0.214 RESID 52 (E): CA 53.653 53.653 52.769 0.884 RESID 52 (E): CB 31.635 31.635 30.918 0.717 RESID 52 (E): H 9.288 9.288 8.143 1.145 RESID 54 (G): H 9.310 9.310 8.611 0.699 RESID 55 (R): N 118.579 118.579 121.511 -2.932 RESID 55 (R): HA 4.518 4.518 4.544 -0.026 RESID 55 (R): CA 58.203 58.203 55.530 2.673 RESID 55 (R): CB 33.244 33.244 32.952 0.292 RESID 55 (R): H 8.808 8.808 7.966 0.842 RESID 56 (G): N 113.954 113.954 106.603 7.351 RESID 56 (G): CA 44.341 44.341 43.800 0.541 RESID 56 (G): H 7.784 7.784 7.579 0.205 RESID 57 (G): N 123.476 123.476 108.797 14.679 RESID 57 (G): CA 44.903 44.903 46.928 -2.025 RESID 57 (G): H 8.631 8.631 8.498 0.133 RESID 58 (K): N 114.286 114.286 119.626 -5.340 RESID 58 (K): HA 4.338 4.338 4.149 0.189 RESID 58 (K): CA 55.243 55.243 55.955 -0.712 RESID 58 (K): CB 32.503 32.503 31.223 1.280 RESID 58 (K): H 8.155 8.155 7.648 0.507 RESID 59 (G): N 107.822 107.822 107.336 0.486 RESID 59 (G): CA 44.348 44.348 44.925 -0.577 RESID 59 (G): H 7.284 7.284 7.757 -0.473 RESID 60 (P): HA 4.869 4.869 4.859 0.010 RESID 60 (P): CA 63.185 63.185 62.730 0.455 RESID 60 (P): CB 32.891 32.891 31.190 1.701 RESID 61 (Q): N 125.734 125.734 124.205 1.529 RESID 61 (Q): HA 5.181 5.181 5.240 -0.059 RESID 61 (Q): CA 50.924 50.924 53.500 -2.576 RESID 61 (Q): CB 22.667 22.667 33.330 -10.663 RESID 61 (Q): H 8.814 8.814 8.028 0.786 RESID 62 (A): N 122.339 122.339 125.644 -3.305 RESID 62 (A): HA 5.051 5.051 4.527 0.524 RESID 62 (A): CA 51.065 51.065 51.618 -0.553 RESID 62 (A): CB 20.215 20.215 17.398 2.817 RESID 62 (A): H 8.976 8.976 8.885 0.091 RESID 63 (K): N 108.503 108.503 120.027 -11.524 RESID 63 (K): HA 4.616 4.616 3.969 0.647 RESID 63 (K): CA 53.434 53.434 58.781 -5.347 RESID 63 (K): H 9.213 9.213 7.959 1.254 RESID 64 (K): N 116.634 116.634 117.457 -0.823 RESID 64 (K): HA 4.132 4.132 4.529 -0.397 RESID 64 (K): CA 54.661 54.661 55.105 -0.444 RESID 64 (K): CB 38.255 38.255 33.014 5.240 RESID 64 (K): H 9.294 9.294 7.401 1.893 RESID 65 (V): N 118.143 118.143 125.114 -6.971 RESID 65 (V): HA 4.648 4.648 4.644 0.004 RESID 65 (V): CA 63.462 63.462 60.481 2.981 RESID 65 (V): CB 31.514 31.514 34.456 -2.942 RESID 65 (V): H 8.124 8.124 7.932 0.192 RESID 66 (R): N 120.977 120.977 124.064 -3.087 RESID 66 (R): HA 4.765 4.765 4.888 -0.123 RESID 66 (R): CA 59.673 59.673 53.425 6.248 RESID 66 (R): CB 31.738 31.738 34.827 -3.089 RESID 66 (R): H 9.062 9.062 8.907 0.155 RESID 67 (R): N 119.118 119.118 121.599 -2.481 RESID 67 (R): HA 4.627 4.627 4.409 0.218 RESID 67 (R): CA 59.469 59.469 56.042 3.427 RESID 67 (R): CB 33.863 33.863 31.015 2.848 RESID 67 (R): H 8.651 8.651 8.539 0.112 N HA C CA CB H RESID 3 (K): -12.989 0.629 ----- 4.937 -3.636 -0.765 RESID 4 (G): -1.274 ----- ----- 0.660 ----- 0.171 RESID 5 (T): 5.068 0.162 ----- -2.581 1.735 0.001 RESID 6 (V): 5.183 -0.860 ----- 4.267 -2.059 0.516 RESID 7 (K): -25.492 -0.143 ----- -0.246 0.148 0.782 RESID 8 (W): -6.015 -0.165 ----- -0.916 -0.173 0.135 RESID 9 (F): -5.327 -0.929 ----- 2.008 1.100 0.536 RESID 10 (N): 0.214 0.139 ----- 0.327 1.108 -0.201 RESID 11 (A): 0.981 0.138 ----- -0.386 -0.143 0.899 RESID 12 (E): -0.730 0.439 ----- -1.680 0.900 -0.074 RESID 13 (K): -1.712 0.170 ----- 0.832 1.192 -0.162 RESID 14 (G): -0.533 ----- ----- 1.784 ----- 0.142 RESID 15 (Y): -6.196 -0.128 ----- 0.557 1.389 -0.187 RESID 16 (G): -0.006 ----- ----- -0.447 ----- -0.479 RESID 17 (F): -3.180 -0.329 ----- 0.809 2.587 -0.493 RESID 18 (I): -0.383 -0.280 ----- -0.142 1.262 1.674 RESID 19 (Q): 5.333 -0.732 ----- 5.349 -0.347 0.600 RESID 20 (Q): ----- -0.156 ----- ----- ----- ----- RESID 21 (E): 4.124 0.530 ----- -1.208 1.376 0.331 RESID 22 (E): -1.823 0.401 ----- -4.600 ----- -0.378 RESID 23 (G): 1.298 ----- ----- 0.975 ----- -0.390 RESID 24 (P): ----- -0.636 ----- -5.215 1.418 ----- RESID 25 (D): 0.812 -0.313 ----- 2.139 -0.337 -0.420 RESID 26 (V): 4.736 0.171 ----- -0.135 -1.046 1.414 RESID 27 (F): 3.646 -0.661 ----- 2.079 -0.006 0.296 RESID 28 (V): 0.525 -0.262 ----- -1.613 -1.194 -0.534 RESID 29 (H): 3.479 -0.661 ----- 1.193 -0.480 0.246 RESID 30 (F): 0.728 -0.563 ----- 0.437 -2.588 -1.298 RESID 31 (T): 3.839 -0.277 ----- -3.146 -6.397 -0.938 RESID 32 (A): 1.868 -0.236 ----- 1.002 0.182 0.167 RESID 33 (I): 0.442 -0.027 ----- -0.291 -0.253 0.088 RESID 34 (E): -1.435 -0.220 ----- -0.532 -1.121 0.685 RESID 35 (A): -6.327 0.065 ----- 2.539 -0.612 -0.625 RESID 36 (D): 0.556 -0.092 ----- 1.405 1.659 0.123 RESID 37 (G): 2.012 ----- ----- 0.182 ----- 0.928 RESID 38 (F): 3.532 -0.494 ----- 0.851 -0.634 0.298 RESID 40 (T): ----- -0.713 ----- -3.648 -5.958 -0.358 RESID 41 (L): -2.760 -0.041 ----- -1.020 3.340 -1.824 RESID 42 (N): -0.054 0.027 ----- 0.218 2.811 -0.177 RESID 43 (E): -4.766 -0.364 ----- 0.064 -0.309 -0.361 RESID 44 (G): -1.663 ----- ----- 0.647 ----- 0.199 RESID 45 (E): -0.789 -0.008 ----- 1.273 -1.087 -0.154 RESID 46 (H): 6.378 0.111 ----- 1.611 2.792 1.049 RESID 47 (V): 0.361 0.417 ----- -1.419 1.815 -0.368 RESID 48 (E): -8.982 0.076 ----- 0.065 -5.219 0.652 RESID 49 (F): 1.186 0.109 ----- 0.118 -1.512 -0.243 RESID 50 (E): -13.762 0.538 ----- 5.941 0.831 0.528 RESID 51 (V): -0.035 -0.254 ----- -0.195 6.955 0.523 RESID 52 (E): -0.360 -0.214 ----- 0.884 0.717 1.145 RESID 54 (G): ----- ----- ----- ----- ----- 0.699 RESID 55 (R): -2.932 -0.026 ----- 2.673 0.292 0.842 RESID 56 (G): 7.351 ----- ----- 0.541 ----- 0.205 RESID 57 (G): 14.679 ----- ----- -2.025 ----- 0.133 RESID 58 (K): -5.340 0.189 ----- -0.712 1.280 0.507 RESID 59 (G): 0.486 ----- ----- -0.577 ----- -0.473 RESID 60 (P): ----- 0.010 ----- 0.455 1.701 ----- RESID 61 (Q): 1.529 -0.059 ----- -2.576 -10.663 0.786 RESID 62 (A): -3.305 0.524 ----- -0.553 2.817 0.091 RESID 63 (K): -11.524 0.647 ----- -5.347 ----- 1.254 RESID 64 (K): -0.823 -0.397 ----- -0.444 5.240 1.893 RESID 65 (V): -6.971 0.004 ----- 2.981 -2.942 0.192 RESID 66 (R): -3.087 -0.123 ----- 6.248 -3.089 0.155 RESID 67 (R): -2.481 0.218 ----- 3.427 2.848 0.112 DATA CS_STAT_INFO N RMS: 5.873 ppm Count: 59 Average Difference: 1.034 +/- 5.830 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 74 Average Difference: 0.002 +/- 0.524 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.350 ppm Count: 62 Average Difference: -0.299 +/- 2.350 ppm DATA CS_STAT_INFO CB RMS: 2.887 ppm Count: 51 Average Difference: 0.085 +/- 2.914 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 61 Average Difference: -0.166 +/- 0.671 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 123.113 123.113 121.808 1.305 RESID 2 (K): HA 4.581 4.581 4.399 0.182 RESID 2 (K): CA 53.431 53.431 54.277 -0.846 RESID 2 (K): CB 33.967 33.967 32.983 0.985 RESID 2 (K): H 8.631 8.631 7.637 0.994 RESID 3 (K): N 107.836 107.836 122.605 -14.769 RESID 3 (K): HA 5.439 5.439 4.743 0.696 RESID 3 (K): CA 59.908 59.908 55.311 4.597 RESID 3 (K): CB 31.588 31.588 34.710 -3.122 RESID 3 (K): H 7.628 7.628 8.652 -1.024 RESID 4 (G): N 108.617 108.617 111.618 -3.001 RESID 4 (G): CA 46.333 46.333 45.501 0.832 RESID 4 (G): H 8.906 8.906 8.742 0.164 RESID 5 (T): N 119.761 119.761 114.507 5.254 RESID 5 (T): HA 5.071 5.071 5.014 0.057 RESID 5 (T): CA 58.661 58.661 60.728 -2.067 RESID 5 (T): CB 71.890 71.890 70.312 1.578 RESID 5 (T): H 8.174 8.174 8.134 0.040 RESID 6 (V): N 126.750 126.750 121.686 5.064 RESID 6 (V): HA 3.528 3.528 4.382 -0.854 RESID 6 (V): CA 64.982 64.982 60.734 4.248 RESID 6 (V): CB 31.519 31.519 33.568 -2.049 RESID 6 (V): H 8.852 8.852 8.292 0.560 RESID 7 (K): N 105.153 105.153 130.577 -25.424 RESID 7 (K): HA 4.165 4.165 4.270 -0.105 RESID 7 (K): CA 58.873 58.873 58.981 -0.108 RESID 7 (K): CB 34.175 34.175 33.858 0.317 RESID 7 (K): H 9.168 9.168 8.334 0.834 RESID 8 (W): N 110.143 110.143 115.685 -5.542 RESID 8 (W): HA 4.581 4.581 4.749 -0.168 RESID 8 (W): CA 55.935 55.935 56.585 -0.650 RESID 8 (W): CB 30.650 30.650 30.140 0.510 RESID 8 (W): H 7.407 7.407 7.226 0.181 RESID 9 (F): N 120.125 120.125 124.945 -4.820 RESID 9 (F): HA 4.145 4.145 4.949 -0.804 RESID 9 (F): CA 59.379 59.379 57.139 2.240 RESID 9 (F): CB 42.214 42.214 41.206 1.008 RESID 9 (F): H 9.258 9.258 8.726 0.532 RESID 10 (N): N 127.516 127.516 127.312 0.204 RESID 10 (N): HA 4.942 4.942 4.774 0.168 RESID 10 (N): CA 51.906 51.906 51.467 0.439 RESID 10 (N): CB 39.100 39.100 37.999 1.101 RESID 10 (N): H 8.230 8.230 8.399 -0.169 RESID 11 (A): N 129.268 129.268 127.933 1.335 RESID 11 (A): HA 4.233 4.233 4.010 0.223 RESID 11 (A): CA 54.086 54.086 54.355 -0.269 RESID 11 (A): CB 18.747 18.747 18.832 -0.085 RESID 11 (A): H 9.091 9.091 8.042 1.049 RESID 12 (E): N 116.380 116.380 116.893 -0.513 RESID 12 (E): HA 4.476 4.476 4.072 0.404 RESID 12 (E): CA 56.706 56.706 58.347 -1.641 RESID 12 (E): CB 30.691 30.691 29.654 1.037 RESID 12 (E): H 7.987 7.987 8.186 -0.199 RESID 13 (K): N 114.392 114.392 116.236 -1.844 RESID 13 (K): HA 4.274 4.274 4.096 0.178 RESID 13 (K): CA 56.386 56.386 55.817 0.569 RESID 13 (K): CB 34.559 34.559 33.736 0.823 RESID 13 (K): H 7.309 7.309 7.242 0.067 RESID 14 (G): N 105.948 105.948 107.219 -1.271 RESID 14 (G): CA 46.658 46.658 44.755 1.903 RESID 14 (G): H 8.278 8.278 8.075 0.203 RESID 15 (Y): N 111.785 111.785 118.523 -6.738 RESID 15 (Y): HA 4.934 4.934 5.122 -0.188 RESID 15 (Y): CA 55.327 55.327 54.451 0.876 RESID 15 (Y): CB 42.372 42.372 40.896 1.476 RESID 15 (Y): H 6.569 6.569 6.959 -0.390 RESID 16 (G): N 105.418 105.418 105.445 -0.027 RESID 16 (G): CA 44.883 44.883 45.364 -0.481 RESID 16 (G): H 7.830 7.830 8.283 -0.453 RESID 17 (F): N 114.432 114.432 117.431 -2.999 RESID 17 (F): HA 5.035 5.035 5.242 -0.207 RESID 17 (F): CA 56.843 56.843 56.036 0.807 RESID 17 (F): CB 45.454 45.454 42.959 2.495 RESID 17 (F): H 7.454 7.454 8.091 -0.637 RESID 18 (I): N 121.518 121.518 121.928 -0.410 RESID 18 (I): HA 4.129 4.129 4.378 -0.249 RESID 18 (I): CA 59.659 59.659 59.841 -0.182 RESID 18 (I): CB 42.158 42.158 41.114 1.044 RESID 18 (I): H 9.396 9.396 7.775 1.621 RESID 19 (Q): N 126.502 126.502 122.083 4.419 RESID 19 (Q): HA 4.167 4.167 4.838 -0.671 RESID 19 (Q): CA 59.693 59.693 53.447 6.246 RESID 19 (Q): CB 30.170 30.170 29.377 0.793 RESID 19 (Q): H 9.361 9.361 8.887 0.474 RESID 20 (Q): HA 4.717 4.717 4.743 -0.026 RESID 21 (E): N 122.894 122.894 117.350 5.544 RESID 21 (E): HA 4.630 4.630 4.141 0.489 RESID 21 (E): CA 56.686 56.686 57.801 -1.115 RESID 21 (E): CB 30.680 30.680 29.397 1.283 RESID 21 (E): H 9.160 9.160 8.818 0.342 RESID 22 (E): N 117.061 117.061 120.866 -3.805 RESID 22 (E): HA 4.543 4.543 4.125 0.418 RESID 22 (E): CA 53.828 53.828 58.378 -4.550 RESID 22 (E): H 7.926 7.926 8.348 -0.422 RESID 23 (G): N 107.682 107.682 106.448 1.234 RESID 23 (G): CA 45.988 45.988 44.986 1.002 RESID 23 (G): H 7.729 7.729 8.130 -0.401 RESID 24 (P): HA 4.137 4.137 4.706 -0.569 RESID 24 (P): CA 57.122 57.122 62.278 -5.156 RESID 24 (P): CB 33.407 33.407 32.260 1.147 RESID 25 (D): N 118.596 118.596 119.524 -0.928 RESID 25 (D): HA 4.790 4.790 4.779 0.011 RESID 25 (D): CA 55.450 55.450 54.218 1.232 RESID 25 (D): CB 41.367 41.367 42.226 -0.859 RESID 25 (D): H 8.072 8.072 8.429 -0.357 RESID 26 (V): N 120.823 120.823 117.470 3.353 RESID 26 (V): HA 4.301 4.301 4.220 0.081 RESID 26 (V): CA 60.962 60.962 60.871 0.091 RESID 26 (V): CB 34.708 34.708 36.036 -1.328 RESID 26 (V): H 9.284 9.284 7.868 1.416 RESID 27 (F): N 130.612 130.612 126.884 3.728 RESID 27 (F): HA 3.414 3.414 4.212 -0.798 RESID 27 (F): CA 58.799 58.799 56.625 2.174 RESID 27 (F): CB 40.113 40.113 40.486 -0.373 RESID 27 (F): H 8.424 8.424 8.152 0.272 RESID 28 (V): N 124.051 124.051 123.310 0.741 RESID 28 (V): HA 4.363 4.363 4.626 -0.263 RESID 28 (V): CA 57.827 57.827 59.404 -1.577 RESID 28 (V): CB 34.377 34.377 35.557 -1.180 RESID 28 (V): H 7.451 7.451 7.976 -0.525 RESID 29 (H): N 127.054 127.054 123.556 3.498 RESID 29 (H): HA 4.588 4.588 5.257 -0.669 RESID 29 (H): CA 55.827 55.827 54.541 1.286 RESID 29 (H): CB 33.640 33.640 34.060 -0.420 RESID 29 (H): H 8.538 8.538 8.298 0.240 RESID 30 (F): N 122.786 122.786 122.004 0.782 RESID 30 (F): HA 3.918 3.918 4.496 -0.578 RESID 30 (F): CA 59.878 59.878 59.353 0.525 RESID 30 (F): CB 36.370 36.370 38.973 -2.603 RESID 30 (F): H 8.075 8.075 9.363 -1.288 RESID 31 (T): N 116.432 116.432 108.610 7.822 RESID 31 (T): HA 3.654 3.654 3.816 -0.162 RESID 31 (T): CA 60.134 60.134 61.695 -1.561 RESID 31 (T): CB 62.685 62.685 68.596 -5.911 RESID 31 (T): H 6.996 6.996 7.865 -0.869 RESID 32 (A): N 124.577 124.577 122.321 2.256 RESID 32 (A): HA 4.393 4.393 4.557 -0.164 RESID 32 (A): CA 52.621 52.621 51.715 0.906 RESID 32 (A): CB 21.069 21.069 20.944 0.125 RESID 32 (A): H 7.955 7.955 7.648 0.307 RESID 33 (I): N 121.037 121.037 120.774 0.263 RESID 33 (I): HA 3.885 3.885 3.876 0.009 RESID 33 (I): CA 62.796 62.796 63.245 -0.449 RESID 33 (I): CB 37.821 37.821 38.013 -0.192 RESID 33 (I): H 7.660 7.660 7.559 0.101 RESID 34 (E): N 127.241 127.241 128.756 -1.515 RESID 34 (E): HA 4.305 4.305 4.551 -0.246 RESID 34 (E): CA 54.822 54.822 55.438 -0.616 RESID 34 (E): CB 28.145 28.145 29.332 -1.187 RESID 34 (E): H 8.910 8.910 8.184 0.726 RESID 35 (A): N 120.119 120.119 126.788 -6.669 RESID 35 (A): HA 4.623 4.623 4.577 0.046 RESID 35 (A): CA 53.525 53.525 51.088 2.437 RESID 35 (A): CB 20.402 20.402 21.178 -0.776 RESID 35 (A): H 7.462 7.462 8.227 -0.765 RESID 36 (D): N 122.296 122.296 121.338 0.958 RESID 36 (D): HA 4.582 4.582 4.768 -0.186 RESID 36 (D): CA 54.932 54.932 53.868 1.064 RESID 36 (D): CB 41.105 41.105 39.913 1.192 RESID 36 (D): H 8.570 8.570 8.544 0.026 RESID 37 (G): N 109.695 109.695 109.138 0.557 RESID 37 (G): CA 44.566 44.566 44.389 0.177 RESID 37 (G): H 8.330 8.330 7.659 0.671 RESID 38 (F): N 123.422 123.422 122.345 1.077 RESID 38 (F): HA 4.046 4.046 4.547 -0.501 RESID 38 (F): CA 59.880 59.880 58.698 1.182 RESID 38 (F): CB 38.434 38.434 39.309 -0.875 RESID 38 (F): H 8.351 8.351 8.472 -0.121 RESID 40 (T): HA 3.777 3.777 4.301 -0.524 RESID 40 (T): CA 56.809 56.809 59.199 -2.390 RESID 40 (T): CB 64.518 64.518 70.430 -5.912 RESID 40 (T): H 7.802 7.802 7.851 -0.049 RESID 41 (L): N 118.152 118.152 119.620 -1.468 RESID 41 (L): HA 4.431 4.431 4.299 0.132 RESID 41 (L): CA 52.594 52.594 53.368 -0.774 RESID 41 (L): CB 46.718 46.718 43.910 2.808 RESID 41 (L): H 5.742 5.742 7.149 -1.407 RESID 42 (N): N 118.219 118.219 118.246 -0.027 RESID 42 (N): HA 4.944 4.944 4.884 0.060 RESID 42 (N): CA 52.316 52.316 52.023 0.293 RESID 42 (N): CB 43.392 43.392 40.404 2.988 RESID 42 (N): H 8.192 8.192 8.460 -0.268 RESID 43 (E): N 121.201 121.201 125.971 -4.770 RESID 43 (E): HA 3.557 3.557 3.911 -0.354 RESID 43 (E): CA 58.368 58.368 58.292 0.076 RESID 43 (E): CB 29.362 29.362 29.608 -0.246 RESID 43 (E): H 8.686 8.686 9.030 -0.344 RESID 44 (G): N 114.085 114.085 115.741 -1.656 RESID 44 (G): CA 45.262 45.262 44.592 0.670 RESID 44 (G): H 9.050 9.050 8.680 0.370 RESID 45 (E): N 121.062 121.062 122.352 -1.290 RESID 45 (E): HA 4.169 4.169 4.103 0.066 RESID 45 (E): CA 56.376 56.376 55.152 1.224 RESID 45 (E): CB 30.262 30.262 31.384 -1.122 RESID 45 (E): H 7.732 7.732 7.896 -0.164 RESID 46 (H): N 126.237 126.237 119.647 6.590 RESID 46 (H): HA 5.019 5.019 4.952 0.067 RESID 46 (H): CA 56.638 56.638 54.996 1.642 RESID 46 (H): CB 33.163 33.163 30.345 2.818 RESID 46 (H): H 8.779 8.779 7.796 0.983 RESID 47 (V): N 115.625 115.625 115.577 0.048 RESID 47 (V): HA 5.353 5.353 4.788 0.565 RESID 47 (V): CA 58.866 58.866 60.581 -1.715 RESID 47 (V): CB 37.051 37.051 35.618 1.433 RESID 47 (V): H 8.542 8.542 9.098 -0.556 RESID 48 (E): N 114.841 114.841 124.294 -9.453 RESID 48 (E): HA 4.638 4.638 5.242 -0.604 RESID 48 (E): CA 55.993 55.993 54.929 1.064 RESID 48 (E): CB 26.162 26.162 32.619 -6.457 RESID 48 (E): H 9.064 9.064 8.441 0.623 RESID 49 (F): N 117.577 117.577 117.707 -0.130 RESID 49 (F): HA 5.225 5.225 5.168 0.057 RESID 49 (F): CA 56.659 56.659 56.516 0.143 RESID 49 (F): CB 40.430 40.430 41.947 -1.517 RESID 49 (F): H 8.625 8.625 8.805 -0.180 RESID 50 (E): N 110.691 110.691 124.278 -13.587 RESID 50 (E): HA 5.059 5.059 4.610 0.449 RESID 50 (E): CA 60.010 60.010 54.577 5.433 RESID 50 (E): CB 30.479 30.479 30.646 -0.167 RESID 50 (E): H 8.987 8.987 8.468 0.519 RESID 51 (V): N 121.237 121.237 120.999 0.238 RESID 51 (V): HA 4.697 4.697 4.915 -0.218 RESID 51 (V): CA 61.447 61.447 62.437 -0.990 RESID 51 (V): CB 39.068 39.068 32.114 6.954 RESID 51 (V): H 8.666 8.666 8.223 0.443 RESID 52 (E): N 127.902 127.902 128.980 -1.078 RESID 52 (E): HA 4.678 4.678 4.958 -0.280 RESID 52 (E): CA 53.653 53.653 52.694 0.959 RESID 52 (E): CB 31.635 31.635 32.321 -0.685 RESID 52 (E): H 9.288 9.288 8.101 1.187 RESID 54 (G): H 9.310 9.310 8.621 0.689 RESID 55 (R): N 118.579 118.579 120.397 -1.818 RESID 55 (R): HA 4.518 4.518 4.567 -0.049 RESID 55 (R): CA 58.203 58.203 55.910 2.293 RESID 55 (R): CB 33.244 33.244 33.268 -0.024 RESID 55 (R): H 8.808 8.808 7.960 0.848 RESID 56 (G): N 113.954 113.954 106.428 7.526 RESID 56 (G): CA 44.341 44.341 43.792 0.549 RESID 56 (G): H 7.784 7.784 7.558 0.226 RESID 57 (G): N 123.476 123.476 109.150 14.326 RESID 57 (G): CA 44.903 44.903 46.897 -1.994 RESID 57 (G): H 8.631 8.631 8.593 0.038 RESID 58 (K): N 114.286 114.286 119.736 -5.450 RESID 58 (K): HA 4.338 4.338 4.129 0.209 RESID 58 (K): CA 55.243 55.243 56.000 -0.757 RESID 58 (K): CB 32.503 32.503 31.215 1.288 RESID 58 (K): H 8.155 8.155 7.655 0.500 RESID 59 (G): N 107.822 107.822 107.222 0.600 RESID 59 (G): CA 44.348 44.348 44.910 -0.562 RESID 59 (G): H 7.284 7.284 7.726 -0.442 RESID 60 (P): HA 4.869 4.869 4.895 -0.026 RESID 60 (P): CA 63.185 63.185 62.714 0.471 RESID 60 (P): CB 32.891 32.891 31.214 1.677 RESID 61 (Q): N 125.734 125.734 124.364 1.370 RESID 61 (Q): HA 5.181 5.181 5.313 -0.132 RESID 61 (Q): CA 50.924 50.924 53.352 -2.428 RESID 61 (Q): CB 22.667 22.667 33.346 -10.679 RESID 61 (Q): H 8.814 8.814 8.050 0.764 RESID 62 (A): N 122.339 122.339 124.679 -2.340 RESID 62 (A): HA 5.051 5.051 4.565 0.486 RESID 62 (A): CA 51.065 51.065 51.777 -0.712 RESID 62 (A): CB 20.215 20.215 17.744 2.471 RESID 62 (A): H 8.976 8.976 8.915 0.061 RESID 63 (K): N 108.503 108.503 120.291 -11.788 RESID 63 (K): HA 4.616 4.616 3.948 0.668 RESID 63 (K): CA 53.434 53.434 58.641 -5.207 RESID 63 (K): H 9.213 9.213 8.097 1.116 RESID 64 (K): N 116.634 116.634 117.717 -1.083 RESID 64 (K): HA 4.132 4.132 4.544 -0.412 RESID 64 (K): CA 54.661 54.661 54.972 -0.311 RESID 64 (K): CB 38.255 38.255 32.767 5.488 RESID 64 (K): H 9.294 9.294 7.421 1.873 RESID 65 (V): N 118.143 118.143 125.688 -7.545 RESID 65 (V): HA 4.648 4.648 4.678 -0.030 RESID 65 (V): CA 63.462 63.462 60.497 2.965 RESID 65 (V): CB 31.514 31.514 34.812 -3.298 RESID 65 (V): H 8.124 8.124 7.944 0.180 RESID 66 (R): N 120.977 120.977 124.051 -3.074 RESID 66 (R): HA 4.765 4.765 4.896 -0.131 RESID 66 (R): CA 59.673 59.673 53.705 5.968 RESID 66 (R): CB 31.738 31.738 34.553 -2.815 RESID 66 (R): H 9.062 9.062 8.899 0.163 RESID 67 (R): N 119.118 119.118 122.054 -2.936 RESID 67 (R): HA 4.627 4.627 4.348 0.279 RESID 67 (R): CA 59.469 59.469 56.322 3.147 RESID 67 (R): CB 33.863 33.863 30.924 2.939 RESID 67 (R): H 8.651 8.651 8.622 0.029 N HA C CA CB H RESID 3 (K): -14.769 0.696 ----- 4.597 -3.122 -1.024 RESID 4 (G): -3.001 ----- ----- 0.832 ----- 0.164 RESID 5 (T): 5.254 0.057 ----- -2.067 1.578 0.040 RESID 6 (V): 5.064 -0.854 ----- 4.248 -2.049 0.560 RESID 7 (K): -25.424 -0.105 ----- -0.108 0.317 0.834 RESID 8 (W): -5.542 -0.168 ----- -0.650 0.510 0.181 RESID 9 (F): -4.820 -0.804 ----- 2.240 1.008 0.532 RESID 10 (N): 0.204 0.168 ----- 0.439 1.101 -0.169 RESID 11 (A): 1.335 0.223 ----- -0.269 -0.085 1.049 RESID 12 (E): -0.513 0.404 ----- -1.641 1.037 -0.199 RESID 13 (K): -1.844 0.178 ----- 0.569 0.823 0.067 RESID 14 (G): -1.271 ----- ----- 1.903 ----- 0.203 RESID 15 (Y): -6.738 -0.188 ----- 0.876 1.476 -0.390 RESID 16 (G): -0.027 ----- ----- -0.481 ----- -0.453 RESID 17 (F): -2.999 -0.207 ----- 0.807 2.495 -0.637 RESID 18 (I): -0.410 -0.249 ----- -0.182 1.044 1.621 RESID 19 (Q): 4.419 -0.671 ----- 6.246 0.793 0.474 RESID 20 (Q): ----- -0.026 ----- ----- ----- ----- RESID 21 (E): 5.544 0.489 ----- -1.115 1.283 0.342 RESID 22 (E): -3.805 0.418 ----- -4.550 ----- -0.422 RESID 23 (G): 1.234 ----- ----- 1.002 ----- -0.401 RESID 24 (P): ----- -0.569 ----- -5.156 1.147 ----- RESID 25 (D): -0.928 0.011 ----- 1.232 -0.859 -0.357 RESID 26 (V): 3.353 0.081 ----- 0.091 -1.328 1.416 RESID 27 (F): 3.728 -0.798 ----- 2.174 -0.373 0.272 RESID 28 (V): 0.741 -0.263 ----- -1.577 -1.180 -0.525 RESID 29 (H): 3.498 -0.669 ----- 1.286 -0.420 0.240 RESID 30 (F): 0.782 -0.578 ----- 0.525 -2.603 -1.288 RESID 31 (T): 7.822 -0.162 ----- -1.561 -5.911 -0.869 RESID 32 (A): 2.256 -0.164 ----- 0.906 0.125 0.307 RESID 33 (I): 0.263 0.009 ----- -0.449 -0.192 0.101 RESID 34 (E): -1.515 -0.246 ----- -0.616 -1.187 0.726 RESID 35 (A): -6.669 0.046 ----- 2.437 -0.776 -0.765 RESID 36 (D): 0.958 -0.186 ----- 1.064 1.192 0.026 RESID 37 (G): 0.557 ----- ----- 0.177 ----- 0.671 RESID 38 (F): 1.077 -0.501 ----- 1.182 -0.875 -0.121 RESID 40 (T): ----- -0.524 ----- -2.390 -5.912 -0.049 RESID 41 (L): -1.468 0.132 ----- -0.774 2.808 -1.407 RESID 42 (N): -0.027 0.060 ----- 0.293 2.988 -0.268 RESID 43 (E): -4.770 -0.354 ----- 0.076 -0.246 -0.344 RESID 44 (G): -1.656 ----- ----- 0.670 ----- 0.370 RESID 45 (E): -1.290 0.066 ----- 1.224 -1.122 -0.164 RESID 46 (H): 6.590 0.067 ----- 1.642 2.818 0.983 RESID 47 (V): 0.048 0.565 ----- -1.715 1.433 -0.556 RESID 48 (E): -9.453 -0.604 ----- 1.064 -6.457 0.623 RESID 49 (F): -0.130 0.057 ----- 0.143 -1.517 -0.180 RESID 50 (E): -13.587 0.449 ----- 5.433 -0.167 0.519 RESID 51 (V): 0.238 -0.218 ----- -0.990 6.954 0.443 RESID 52 (E): -1.078 -0.280 ----- 0.959 -0.685 1.187 RESID 54 (G): ----- ----- ----- ----- ----- 0.689 RESID 55 (R): -1.818 -0.049 ----- 2.293 -0.024 0.848 RESID 56 (G): 7.526 ----- ----- 0.549 ----- 0.226 RESID 57 (G): 14.326 ----- ----- -1.994 ----- 0.038 RESID 58 (K): -5.450 0.209 ----- -0.757 1.288 0.500 RESID 59 (G): 0.600 ----- ----- -0.562 ----- -0.442 RESID 60 (P): ----- -0.026 ----- 0.471 1.677 ----- RESID 61 (Q): 1.370 -0.132 ----- -2.428 -10.679 0.764 RESID 62 (A): -2.340 0.486 ----- -0.712 2.471 0.061 RESID 63 (K): -11.788 0.668 ----- -5.207 ----- 1.116 RESID 64 (K): -1.083 -0.412 ----- -0.311 5.488 1.873 RESID 65 (V): -7.545 -0.030 ----- 2.965 -3.298 0.180 RESID 66 (R): -3.074 -0.131 ----- 5.968 -2.815 0.163 RESID 67 (R): -2.936 0.279 ----- 3.147 2.939 0.029 DATA CS_STAT_INFO N RMS: 6.010 ppm Count: 59 Average Difference: 1.181 +/- 5.943 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 74 Average Difference: 0.007 +/- 0.525 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.256 ppm Count: 62 Average Difference: -0.365 +/- 2.245 ppm DATA CS_STAT_INFO CB RMS: 2.880 ppm Count: 51 Average Difference: 0.120 +/- 2.906 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 61 Average Difference: -0.170 +/- 0.665 ppm