For BMRB entry 19628: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.517 0.019 RESID 2 (P): C 176.988 176.988 175.903 1.085 RESID 2 (P): CA 63.332 63.332 62.741 0.591 RESID 2 (P): CB 32.241 32.241 30.074 2.167 RESID 3 (D): N 120.121 120.121 122.543 -2.422 RESID 3 (D): HA 4.626 4.626 4.561 0.065 RESID 3 (D): C 176.550 176.550 176.273 0.277 RESID 3 (D): CA 54.584 54.584 53.672 0.912 RESID 3 (D): CB 41.274 41.274 41.911 -0.637 RESID 4 (K): N 120.298 120.298 121.603 -1.305 RESID 4 (K): HA 4.451 4.451 4.237 0.214 RESID 4 (K): C 176.439 176.439 176.545 -0.106 RESID 4 (K): CA 55.908 55.908 56.404 -0.496 RESID 4 (K): CB 33.819 33.819 31.410 2.409 RESID 5 (Q): N 122.085 122.085 123.319 -1.234 RESID 5 (Q): HA 4.463 4.463 4.327 0.136 RESID 5 (Q): C 175.305 175.305 175.649 -0.344 RESID 5 (Q): CA 56.317 56.317 55.666 0.651 RESID 5 (Q): CB 30.468 30.468 28.739 1.728 RESID 6 (L): N 127.607 127.607 121.697 5.910 RESID 6 (L): HA 4.773 4.773 4.271 0.502 RESID 6 (L): C 176.477 176.477 176.358 0.119 RESID 6 (L): CA 54.069 54.069 55.062 -0.993 RESID 6 (L): CB 42.540 42.540 42.852 -0.312 RESID 7 (L): N 124.306 124.306 123.562 0.744 RESID 7 (L): HA 4.587 4.587 4.917 -0.330 RESID 7 (L): C 176.499 176.499 175.949 0.550 RESID 7 (L): CA 57.062 57.062 53.249 3.813 RESID 7 (L): CB 42.566 42.566 43.107 -0.541 RESID 8 (H): N 124.882 124.882 119.322 5.560 RESID 8 (H): HA 5.791 5.791 5.016 0.775 RESID 8 (H): CA 55.301 55.301 55.293 0.008 RESID 8 (H): CB 33.539 33.539 29.173 4.366 RESID 9 (I): N 119.723 119.723 120.946 -1.223 RESID 9 (I): HA 5.559 5.559 4.494 1.065 RESID 9 (I): CA 59.010 59.010 61.454 -2.444 RESID 9 (I): CB 42.600 42.600 39.001 3.599 RESID 10 (V): N 124.236 124.236 118.635 5.601 RESID 10 (V): HA 5.581 5.581 4.935 0.646 RESID 10 (V): CA 61.294 61.294 60.584 0.710 RESID 10 (V): CB 34.158 34.158 32.601 1.557 RESID 11 (V): N 119.677 119.677 119.751 -0.074 RESID 11 (V): HA 5.743 5.743 4.982 0.761 RESID 11 (V): CA 58.090 58.090 59.618 -1.528 RESID 11 (V): CB 36.591 36.591 35.499 1.092 RESID 12 (G): N 107.410 107.410 106.998 0.412 RESID 12 (G): CA 46.567 46.567 44.271 2.296 RESID 13 (G): N 103.550 103.550 105.041 -1.491 RESID 13 (G): C 172.290 172.290 172.218 0.072 RESID 13 (G): CA 45.021 45.021 44.958 0.063 RESID 14 (E): N 118.735 118.735 119.913 -1.178 RESID 14 (E): HA 4.607 4.607 4.541 0.066 RESID 14 (E): C 177.819 177.819 176.374 1.445 RESID 14 (E): CA 56.488 56.488 56.256 0.232 RESID 14 (E): CB 31.001 31.001 31.056 -0.055 RESID 15 (L): N 125.767 125.767 121.823 3.944 RESID 15 (L): HA 4.872 4.872 4.923 -0.051 RESID 15 (L): C 178.742 178.742 177.932 0.810 RESID 15 (L): CA 54.321 54.321 52.579 1.742 RESID 15 (L): CB 42.981 42.981 43.545 -0.565 RESID 16 (K): N 120.328 120.328 119.527 0.801 RESID 16 (K): HA 4.157 4.157 4.404 -0.247 RESID 16 (K): CA 57.359 57.359 57.352 0.007 RESID 16 (K): CB 34.874 34.874 32.957 1.917 RESID 17 (D): N 121.541 121.541 116.815 4.726 RESID 17 (D): HA 4.864 4.864 4.504 0.360 RESID 17 (D): CA 53.484 53.484 51.970 1.514 RESID 17 (D): CB 40.908 40.908 43.835 -2.927 RESID 18 (V): N 117.413 117.413 115.759 1.654 RESID 18 (V): HA 4.333 4.333 3.863 0.470 RESID 18 (V): C 175.600 175.600 175.963 -0.363 RESID 18 (V): CA 61.089 61.089 64.400 -3.311 RESID 18 (V): CB 34.254 34.254 31.897 2.357 RESID 19 (A): N 122.852 122.852 120.379 2.473 RESID 19 (A): HA 4.393 4.393 4.627 -0.234 RESID 19 (A): C 178.737 178.737 177.999 0.738 RESID 19 (A): CA 52.941 52.941 51.714 1.227 RESID 19 (A): CB 18.997 18.997 20.364 -1.367 RESID 20 (G): N 107.686 107.686 108.158 -0.472 RESID 20 (G): C 173.316 173.316 173.954 -0.638 RESID 20 (G): CA 44.611 44.611 44.595 0.016 RESID 21 (V): N 117.897 117.897 120.915 -3.018 RESID 21 (V): HA 3.950 3.950 3.933 0.017 RESID 21 (V): C 174.804 174.804 175.401 -0.597 RESID 21 (V): CA 62.027 62.027 61.711 0.316 RESID 21 (V): CB 32.034 32.034 31.652 0.382 RESID 22 (E): N 124.637 124.637 122.063 2.574 RESID 22 (E): HA 4.320 4.320 4.222 0.098 RESID 22 (E): CA 54.905 54.905 54.753 0.152 RESID 22 (E): CB 32.883 32.883 27.769 5.114 RESID 23 (F): N 124.102 124.102 124.582 -0.480 RESID 23 (F): HA 4.695 4.695 4.441 0.254 RESID 23 (F): C 177.013 177.013 177.053 -0.040 RESID 23 (F): CA 59.019 59.019 58.898 0.121 RESID 23 (F): CB 38.771 38.771 37.975 0.796 RESID 24 (R): N 121.555 121.555 124.428 -2.873 RESID 24 (R): HA 3.868 3.868 4.066 -0.198 RESID 24 (R): C 176.567 176.567 176.432 0.135 RESID 24 (R): CA 59.302 59.302 58.411 0.891 RESID 24 (R): CB 30.855 30.855 31.012 -0.157 RESID 25 (D): N 116.629 116.629 114.477 2.152 RESID 25 (D): HA 4.791 4.791 4.793 -0.002 RESID 25 (D): C 177.266 177.266 175.274 1.992 RESID 25 (D): CA 52.808 52.808 53.657 -0.849 RESID 25 (D): CB 41.962 41.962 42.686 -0.724 RESID 26 (L): N 125.814 125.814 122.802 3.012 RESID 26 (L): HA 3.956 3.956 4.349 -0.393 RESID 26 (L): C 178.850 178.850 177.922 0.928 RESID 26 (L): CA 57.354 57.354 56.106 1.248 RESID 26 (L): CB 40.910 40.910 42.353 -1.443 RESID 27 (S): N 113.793 113.793 113.909 -0.116 RESID 27 (S): HA 4.454 4.454 4.380 0.074 RESID 27 (S): C 175.696 175.696 175.475 0.221 RESID 27 (S): CA 60.804 60.804 59.669 1.135 RESID 27 (S): CB 63.311 63.311 63.087 0.224 RESID 28 (K): N 120.122 120.122 119.783 0.339 RESID 28 (K): HA 4.621 4.621 4.373 0.248 RESID 28 (K): C 177.281 177.281 176.228 1.053 RESID 28 (K): CA 54.663 54.663 55.335 -0.672 RESID 28 (K): CB 33.076 33.076 32.977 0.099 RESID 29 (V): N 120.916 120.916 121.201 -0.285 RESID 29 (V): HA 3.873 3.873 3.803 0.070 RESID 29 (V): CA 63.625 63.625 62.046 1.579 RESID 29 (V): CB 32.440 32.440 29.922 2.518 RESID 30 (E): N 127.248 127.248 128.174 -0.926 RESID 30 (E): HA 4.394 4.394 4.185 0.209 RESID 30 (E): CA 54.427 54.427 55.822 -1.395 RESID 30 (E): CB 32.178 32.178 29.916 2.262 RESID 31 (F): N 126.351 126.351 126.096 0.255 RESID 31 (F): HA 4.476 4.476 4.465 0.011 RESID 31 (F): CA 56.433 56.433 58.898 -2.465 RESID 31 (F): CB 35.635 35.635 38.078 -2.443 RESID 32 (V): N 128.354 128.354 123.448 4.906 RESID 32 (V): HA 3.867 3.867 3.868 -0.001 RESID 32 (V): CA 64.020 64.020 64.148 -0.128 RESID 32 (V): CB 32.074 32.074 32.276 -0.202 RESID 33 (G): N 107.690 107.690 105.726 1.964 RESID 33 (G): CA 45.766 45.766 44.755 1.011 RESID 34 (A): N 120.706 120.706 123.146 -2.440 RESID 34 (A): HA 5.154 5.154 4.872 0.282 RESID 34 (A): CA 49.819 49.819 52.299 -2.480 RESID 34 (A): CB 21.862 21.862 21.045 0.817 RESID 35 (Y): N 115.457 115.457 123.515 -8.058 RESID 35 (Y): HA 4.943 4.943 4.780 0.163 RESID 35 (Y): CA 56.327 56.327 55.213 1.114 RESID 35 (Y): CB 42.558 42.558 39.290 3.268 RESID 36 (P): HA 4.660 4.660 4.416 0.244 RESID 36 (P): C 174.733 174.733 176.179 -1.446 RESID 36 (P): CA 63.939 63.939 63.798 0.141 RESID 36 (P): CB 32.367 32.367 32.461 -0.094 RESID 37 (S): N 109.883 109.883 111.806 -1.923 RESID 37 (S): HA 4.819 4.819 4.621 0.198 RESID 37 (S): C 173.943 173.943 174.796 -0.853 RESID 37 (S): CA 56.502 56.502 56.218 0.284 RESID 37 (S): CB 66.351 66.351 64.929 1.422 RESID 38 (Y): N 122.819 122.819 126.366 -3.547 RESID 38 (Y): HA 3.051 3.051 4.320 -1.269 RESID 38 (Y): C 177.295 177.295 176.587 0.708 RESID 38 (Y): CA 62.073 62.073 60.720 1.353 RESID 38 (Y): CB 37.664 37.664 38.627 -0.963 RESID 39 (D): N 116.964 116.964 118.908 -1.944 RESID 39 (D): HA 4.221 4.221 4.210 0.011 RESID 39 (D): C 179.740 179.740 178.335 1.405 RESID 39 (D): CA 57.754 57.754 57.399 0.355 RESID 39 (D): CB 40.895 40.895 40.670 0.225 RESID 40 (E): N 116.783 116.783 118.621 -1.838 RESID 40 (E): HA 3.969 3.969 4.155 -0.186 RESID 40 (E): C 178.947 178.947 178.491 0.456 RESID 40 (E): CA 59.212 59.212 58.943 0.269 RESID 40 (E): CB 30.282 30.282 29.237 1.045 RESID 41 (A): N 122.522 122.522 121.973 0.549 RESID 41 (A): HA 3.040 3.040 3.915 -0.875 RESID 41 (A): C 178.474 178.474 179.249 -0.775 RESID 41 (A): CA 54.115 54.115 54.847 -0.732 RESID 41 (A): CB 18.548 18.548 18.297 0.251 RESID 42 (H): N 118.486 118.486 117.244 1.242 RESID 42 (H): HA 3.850 3.850 4.195 -0.345 RESID 42 (H): C 177.400 177.400 177.063 0.337 RESID 42 (H): CA 60.187 60.187 58.589 1.598 RESID 42 (H): CB 29.999 29.999 29.775 0.224 RESID 43 (K): N 118.483 118.483 119.062 -0.579 RESID 43 (K): HA 3.855 3.855 4.062 -0.207 RESID 43 (K): CA 60.084 60.084 57.601 2.483 RESID 43 (K): CB 32.696 32.696 32.116 0.580 RESID 44 (A): N 121.891 121.891 122.286 -0.395 RESID 44 (A): HA 3.967 3.967 3.896 0.071 RESID 44 (A): C 180.412 180.412 178.702 1.710 RESID 44 (A): CA 54.705 54.705 54.773 -0.068 RESID 44 (A): CB 19.059 19.059 17.482 1.577 RESID 45 (W): N 119.065 119.065 120.076 -1.011 RESID 45 (W): HA 3.434 3.434 4.386 -0.952 RESID 45 (W): C 176.748 176.748 177.822 -1.074 RESID 45 (W): CA 62.540 62.540 61.171 1.369 RESID 45 (W): CB 29.142 29.142 29.183 -0.041 RESID 46 (K): N 119.011 119.011 118.662 0.349 RESID 46 (K): HA 2.943 2.943 3.233 -0.290 RESID 46 (K): C 178.523 178.523 178.209 0.314 RESID 46 (K): CA 59.287 59.287 58.023 1.264 RESID 46 (K): CB 32.537 32.537 31.429 1.108 RESID 47 (A): N 118.189 118.189 122.381 -4.192 RESID 47 (A): HA 3.960 3.960 3.990 -0.030 RESID 47 (A): C 180.604 180.604 179.837 0.767 RESID 47 (A): CA 54.203 54.203 55.017 -0.814 RESID 47 (A): CB 18.167 18.167 18.143 0.024 RESID 48 (K): N 116.778 116.778 117.717 -0.939 RESID 48 (K): HA 3.760 3.760 3.948 -0.188 RESID 48 (K): C 178.378 178.378 178.498 -0.120 RESID 48 (K): CA 55.937 55.937 57.832 -1.895 RESID 48 (K): CB 30.409 30.409 32.154 -1.746 RESID 49 (A): N 121.343 121.343 122.100 -0.757 RESID 49 (A): HA 3.760 3.760 4.052 -0.292 RESID 49 (A): C 180.075 180.075 180.132 -0.057 RESID 49 (A): CA 54.077 54.077 54.533 -0.456 RESID 49 (A): CB 17.622 17.622 18.230 -0.608 RESID 50 (Q): N 114.507 114.507 116.619 -2.112 RESID 50 (Q): HA 4.119 4.119 4.040 0.079 RESID 50 (Q): C 176.838 176.838 177.837 -0.999 RESID 50 (Q): CA 56.643 56.643 57.717 -1.074 RESID 50 (Q): CB 28.810 28.810 28.727 0.083 RESID 51 (A): N 121.078 121.078 121.072 0.006 RESID 51 (A): HA 4.378 4.378 4.263 0.115 RESID 51 (A): C 178.394 178.394 178.126 0.268 RESID 51 (A): CA 52.823 52.823 53.675 -0.852 RESID 51 (A): CB 19.355 19.355 18.997 0.358 RESID 52 (T): N 111.735 111.735 109.525 2.210 RESID 52 (T): HA 4.443 4.443 4.565 -0.122 RESID 52 (T): C 175.345 175.345 174.082 1.263 RESID 52 (T): CA 61.884 61.884 59.694 2.190 RESID 52 (T): CB 69.455 69.455 69.027 0.428 RESID 53 (V): N 120.702 120.702 121.031 -0.329 RESID 53 (V): HA 4.135 4.135 3.799 0.336 RESID 53 (V): C 176.425 176.425 176.909 -0.484 RESID 53 (V): CA 63.005 63.005 64.059 -1.054 RESID 53 (V): CB 32.723 32.723 31.826 0.897 RESID 54 (D): N 120.122 120.122 118.463 1.659 RESID 54 (D): HA 4.606 4.606 4.465 0.141 RESID 54 (D): C 176.471 176.471 175.978 0.493 RESID 54 (D): CA 54.740 54.740 55.725 -0.985 RESID 54 (D): CB 41.158 41.158 40.565 0.593 RESID 55 (N): N 117.542 117.542 118.797 -1.255 RESID 55 (N): HA 4.767 4.767 4.712 0.055 RESID 55 (N): C 175.457 175.457 176.029 -0.572 RESID 55 (N): CA 53.082 53.082 53.255 -0.173 RESID 55 (N): CB 38.700 38.700 39.301 -0.601 RESID 56 (A): N 122.962 122.962 127.534 -4.572 RESID 56 (A): HA 4.307 4.307 4.028 0.279 RESID 56 (A): C 178.144 178.144 177.979 0.165 RESID 56 (A): CA 53.189 53.189 54.327 -1.138 RESID 56 (A): CB 19.270 19.270 18.961 0.309 RESID 57 (H): N 114.258 114.258 114.098 0.160 RESID 57 (H): HA 4.718 4.718 4.714 0.004 RESID 57 (H): C 174.283 174.283 173.735 0.548 RESID 57 (H): CA 55.538 55.538 54.182 1.356 RESID 57 (H): CB 29.348 29.348 31.070 -1.722 RESID 58 (A): N 122.364 122.364 124.015 -1.651 RESID 58 (A): HA 4.301 4.301 4.379 -0.078 RESID 58 (A): C 176.549 176.549 176.307 0.242 RESID 58 (A): CA 52.249 52.249 51.940 0.309 RESID 58 (A): CB 19.898 19.898 18.520 1.378 RESID 59 (R): N 120.664 120.664 123.246 -2.582 RESID 59 (R): HA 4.577 4.577 4.561 0.016 RESID 59 (R): C 174.047 174.047 174.745 -0.698 RESID 59 (R): CA 53.959 53.959 54.013 -0.054 RESID 59 (R): CB 34.241 34.241 32.288 1.953 RESID 60 (Y): N 117.222 117.222 123.651 -6.429 RESID 60 (Y): HA 5.403 5.403 4.644 0.759 RESID 60 (Y): C 176.206 176.206 174.684 1.522 RESID 60 (Y): CA 57.256 57.256 57.573 -0.317 RESID 60 (Y): CB 42.214 42.214 37.755 4.459 RESID 61 (F): N 117.727 117.727 121.809 -4.082 RESID 61 (F): HA 5.294 5.294 5.141 0.153 RESID 61 (F): C 174.358 174.358 175.528 -1.170 RESID 61 (F): CA 57.123 57.123 56.573 0.550 RESID 61 (F): CB 45.819 45.819 41.710 4.109 RESID 62 (I): N 118.711 118.711 118.289 0.422 RESID 62 (I): HA 5.114 5.114 4.917 0.197 RESID 62 (I): C 174.937 174.937 175.290 -0.353 RESID 62 (I): CA 60.625 60.625 60.041 0.584 RESID 62 (I): CB 41.174 41.174 41.741 -0.567 RESID 63 (I): N 125.236 125.236 121.436 3.800 RESID 63 (I): HA 4.732 4.732 4.565 0.167 RESID 63 (I): C 176.218 176.218 174.168 2.050 RESID 63 (I): CA 59.821 59.821 59.731 0.090 RESID 63 (I): CB 42.541 42.541 42.824 -0.283 RESID 64 (H): N 127.707 127.707 119.750 7.957 RESID 64 (H): HA 4.553 4.553 4.264 0.289 RESID 64 (H): C 174.365 174.365 174.615 -0.250 RESID 64 (H): CA 53.539 53.539 54.325 -0.786 RESID 64 (H): CB 30.765 30.765 29.241 1.524 RESID 65 (A): N 131.873 131.873 128.135 3.738 RESID 65 (A): HA 4.555 4.555 4.402 0.153 RESID 65 (A): C 174.433 174.433 176.446 -2.013 RESID 65 (A): CA 50.374 50.374 51.653 -1.279 RESID 65 (A): CB 18.767 18.767 19.120 -0.353 RESID 66 (H): N 120.753 120.753 118.319 2.434 RESID 66 (H): HA 4.171 4.171 4.320 -0.149 RESID 66 (H): C 175.249 175.249 175.211 0.038 RESID 66 (H): CA 57.499 57.499 58.587 -1.088 RESID 66 (H): CB 30.570 30.570 30.008 0.562 RESID 67 (K): N 117.601 117.601 119.318 -1.717 RESID 67 (K): HA 4.427 4.427 4.453 -0.026 RESID 67 (K): C 174.799 174.799 175.381 -0.582 RESID 67 (K): CA 55.068 55.068 55.537 -0.469 RESID 67 (K): CB 34.784 34.784 33.258 1.526 RESID 68 (L): N 127.238 127.238 124.767 2.471 RESID 68 (L): HA 4.447 4.447 4.442 0.005 RESID 68 (L): C 175.878 175.878 177.101 -1.223 RESID 68 (L): CA 54.463 54.463 54.141 0.323 RESID 68 (L): CB 41.572 41.572 42.955 -1.383 RESID 69 (L): N 123.968 123.968 123.487 0.481 RESID 69 (L): HA 4.515 4.515 4.289 0.226 RESID 69 (L): C 176.630 176.630 176.291 0.339 RESID 69 (L): CA 55.204 55.204 54.873 0.331 RESID 69 (L): CB 42.232 42.232 40.769 1.463 RESID 70 (D): N 122.630 122.630 124.592 -1.962 RESID 70 (D): HA 5.237 5.237 4.862 0.375 RESID 70 (D): CA 49.989 49.989 51.440 -1.450 RESID 70 (D): CB 42.502 42.502 41.458 1.044 RESID 71 (P): HA 4.307 4.307 4.687 -0.380 RESID 71 (P): C 177.095 177.095 176.982 0.113 RESID 71 (P): CA 62.552 62.552 63.437 -0.885 RESID 71 (P): CB 30.961 30.961 32.129 -1.168 RESID 72 (S): N 114.226 114.226 114.346 -0.120 RESID 72 (S): HA 4.455 4.455 4.317 0.138 RESID 72 (S): C 175.162 175.162 175.687 -0.525 RESID 72 (S): CA 60.232 60.232 60.462 -0.230 RESID 72 (S): CB 63.899 63.899 63.733 0.166 RESID 73 (E): N 121.971 121.971 119.133 2.838 RESID 73 (E): HA 4.408 4.408 4.443 -0.035 RESID 73 (E): C 176.312 176.312 176.902 -0.590 RESID 73 (E): CA 56.613 56.613 56.507 0.106 RESID 73 (E): CB 30.879 30.879 30.785 0.094 N HA C CA CB H RESID 3 (D): -2.422 0.065 0.277 0.912 -0.637 ----- RESID 4 (K): -1.305 0.214 -0.106 -0.496 2.409 ----- RESID 5 (Q): -1.234 0.136 -0.344 0.651 1.728 ----- RESID 6 (L): 5.910 0.502 0.119 -0.993 -0.312 ----- RESID 7 (L): 0.744 -0.330 0.550 3.813 -0.541 ----- RESID 8 (H): 5.560 0.775 ----- 0.008 4.366 ----- RESID 9 (I): -1.223 1.065 ----- -2.444 3.599 ----- RESID 10 (V): 5.601 0.646 ----- 0.710 1.557 ----- RESID 11 (V): -0.074 0.761 ----- -1.528 1.092 ----- RESID 12 (G): 0.412 ----- ----- 2.296 ----- ----- RESID 13 (G): -1.491 ----- 0.072 0.063 ----- ----- RESID 14 (E): -1.178 0.066 1.445 0.232 -0.055 ----- RESID 15 (L): 3.944 -0.051 0.810 1.742 -0.565 ----- RESID 16 (K): 0.801 -0.247 ----- 0.007 1.917 ----- RESID 17 (D): 4.726 0.360 ----- 1.514 -2.927 ----- RESID 18 (V): 1.654 0.470 -0.363 -3.311 2.357 ----- RESID 19 (A): 2.473 -0.234 0.738 1.227 -1.367 ----- RESID 20 (G): -0.472 ----- -0.638 0.016 ----- ----- RESID 21 (V): -3.018 0.017 -0.597 0.316 0.382 ----- RESID 22 (E): 2.574 0.098 ----- 0.152 5.114 ----- RESID 23 (F): -0.480 0.254 -0.040 0.121 0.796 ----- RESID 24 (R): -2.873 -0.198 0.135 0.891 -0.157 ----- RESID 25 (D): 2.152 -0.002 1.992 -0.849 -0.724 ----- RESID 26 (L): 3.012 -0.393 0.928 1.248 -1.443 ----- RESID 27 (S): -0.116 0.074 0.221 1.135 0.224 ----- RESID 28 (K): 0.339 0.248 1.053 -0.672 0.099 ----- RESID 29 (V): -0.285 0.070 ----- 1.579 2.518 ----- RESID 30 (E): -0.926 0.209 ----- -1.395 2.262 ----- RESID 31 (F): 0.255 0.011 ----- -2.465 -2.443 ----- RESID 32 (V): 4.906 -0.001 ----- -0.128 -0.202 ----- RESID 33 (G): 1.964 ----- ----- 1.011 ----- ----- RESID 34 (A): -2.440 0.282 ----- -2.480 0.817 ----- RESID 35 (Y): -8.058 0.163 ----- 1.114 3.268 ----- RESID 36 (P): ----- 0.244 -1.446 0.141 -0.094 ----- RESID 37 (S): -1.923 0.198 -0.853 0.284 1.422 ----- RESID 38 (Y): -3.547 -1.269 0.708 1.353 -0.963 ----- RESID 39 (D): -1.944 0.011 1.405 0.355 0.225 ----- RESID 40 (E): -1.838 -0.186 0.456 0.269 1.045 ----- RESID 41 (A): 0.549 -0.875 -0.775 -0.732 0.251 ----- RESID 42 (H): 1.242 -0.345 0.337 1.598 0.224 ----- RESID 43 (K): -0.579 -0.207 ----- 2.483 0.580 ----- RESID 44 (A): -0.395 0.071 1.710 -0.068 1.577 ----- RESID 45 (W): -1.011 -0.952 -1.074 1.369 -0.041 ----- RESID 46 (K): 0.349 -0.290 0.314 1.264 1.108 ----- RESID 47 (A): -4.192 -0.030 0.767 -0.814 0.024 ----- RESID 48 (K): -0.939 -0.188 -0.120 -1.895 -1.746 ----- RESID 49 (A): -0.757 -0.292 -0.057 -0.456 -0.608 ----- RESID 50 (Q): -2.112 0.079 -0.999 -1.074 0.083 ----- RESID 51 (A): 0.006 0.115 0.268 -0.852 0.358 ----- RESID 52 (T): 2.210 -0.122 1.263 2.190 0.428 ----- RESID 53 (V): -0.329 0.336 -0.484 -1.054 0.897 ----- RESID 54 (D): 1.659 0.141 0.493 -0.985 0.593 ----- RESID 55 (N): -1.255 0.055 -0.572 -0.173 -0.601 ----- RESID 56 (A): -4.572 0.279 0.165 -1.138 0.309 ----- RESID 57 (H): 0.160 0.004 0.548 1.356 -1.722 ----- RESID 58 (A): -1.651 -0.078 0.242 0.309 1.378 ----- RESID 59 (R): -2.582 0.016 -0.698 -0.054 1.953 ----- RESID 60 (Y): -6.429 0.759 1.522 -0.317 4.459 ----- RESID 61 (F): -4.082 0.153 -1.170 0.550 4.109 ----- RESID 62 (I): 0.422 0.197 -0.353 0.584 -0.567 ----- RESID 63 (I): 3.800 0.167 2.050 0.090 -0.283 ----- RESID 64 (H): 7.957 0.289 -0.250 -0.786 1.524 ----- RESID 65 (A): 3.738 0.153 -2.013 -1.279 -0.353 ----- RESID 66 (H): 2.434 -0.149 0.038 -1.088 0.562 ----- RESID 67 (K): -1.717 -0.026 -0.582 -0.469 1.526 ----- RESID 68 (L): 2.471 0.005 -1.223 0.323 -1.383 ----- RESID 69 (L): 0.481 0.226 0.339 0.331 1.463 ----- RESID 70 (D): -1.962 0.375 ----- -1.450 1.044 ----- RESID 71 (P): ----- -0.380 0.113 -0.885 -1.168 ----- RESID 72 (S): -0.120 0.138 -0.525 -0.230 0.166 ----- RESID 73 (E): 2.838 -0.035 -0.590 0.106 0.094 ----- DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 69 Average Difference: -0.084 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 72 Average Difference: -0.045 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 55 Average Difference: -0.114 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 72 Average Difference: -0.052 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.713 ppm Count: 68 Average Difference: -0.635 +/- 1.602 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.647 -0.111 RESID 2 (P): C 176.988 176.988 175.403 1.585 RESID 2 (P): CA 63.332 63.332 62.878 0.454 RESID 2 (P): CB 32.241 32.241 30.112 2.129 RESID 3 (D): N 120.121 120.121 121.892 -1.771 RESID 3 (D): HA 4.626 4.626 4.765 -0.139 RESID 3 (D): C 176.550 176.550 175.495 1.055 RESID 3 (D): CA 54.584 54.584 53.657 0.927 RESID 3 (D): CB 41.274 41.274 42.926 -1.652 RESID 4 (K): N 120.298 120.298 123.344 -3.046 RESID 4 (K): HA 4.451 4.451 4.477 -0.026 RESID 4 (K): C 176.439 176.439 176.317 0.122 RESID 4 (K): CA 55.908 55.908 56.265 -0.357 RESID 4 (K): CB 33.819 33.819 32.799 1.020 RESID 5 (Q): N 122.085 122.085 119.819 2.266 RESID 5 (Q): HA 4.463 4.463 4.472 -0.009 RESID 5 (Q): C 175.305 175.305 174.649 0.656 RESID 5 (Q): CA 56.317 56.317 55.599 0.718 RESID 5 (Q): CB 30.468 30.468 30.189 0.280 RESID 6 (L): N 127.607 127.607 121.823 5.784 RESID 6 (L): HA 4.773 4.773 4.618 0.155 RESID 6 (L): C 176.477 176.477 174.718 1.759 RESID 6 (L): CA 54.069 54.069 55.452 -1.383 RESID 6 (L): CB 42.540 42.540 42.886 -0.346 RESID 7 (L): N 124.306 124.306 120.621 3.685 RESID 7 (L): HA 4.587 4.587 5.003 -0.416 RESID 7 (L): C 176.499 176.499 174.710 1.789 RESID 7 (L): CA 57.062 57.062 53.677 3.385 RESID 7 (L): CB 42.566 42.566 42.931 -0.365 RESID 8 (H): N 124.882 124.882 119.138 5.744 RESID 8 (H): HA 5.791 5.791 5.119 0.672 RESID 8 (H): CA 55.301 55.301 55.054 0.247 RESID 8 (H): CB 33.539 33.539 29.415 4.125 RESID 9 (I): N 119.723 119.723 120.278 -0.555 RESID 9 (I): HA 5.559 5.559 4.316 1.243 RESID 9 (I): CA 59.010 59.010 61.303 -2.293 RESID 9 (I): CB 42.600 42.600 38.969 3.631 RESID 10 (V): N 124.236 124.236 118.329 5.907 RESID 10 (V): HA 5.581 5.581 4.893 0.688 RESID 10 (V): CA 61.294 61.294 61.044 0.251 RESID 10 (V): CB 34.158 34.158 32.557 1.601 RESID 11 (V): N 119.677 119.677 120.056 -0.379 RESID 11 (V): HA 5.743 5.743 4.826 0.917 RESID 11 (V): CA 58.090 58.090 59.830 -1.740 RESID 11 (V): CB 36.591 36.591 35.197 1.394 RESID 12 (G): N 107.410 107.410 110.626 -3.216 RESID 12 (G): CA 46.567 46.567 44.578 1.989 RESID 13 (G): N 103.550 103.550 105.513 -1.963 RESID 13 (G): C 172.290 172.290 172.346 -0.056 RESID 13 (G): CA 45.021 45.021 44.936 0.085 RESID 14 (E): N 118.735 118.735 120.604 -1.869 RESID 14 (E): HA 4.607 4.607 4.555 0.052 RESID 14 (E): C 177.819 177.819 176.622 1.197 RESID 14 (E): CA 56.488 56.488 55.908 0.580 RESID 14 (E): CB 31.001 31.001 30.542 0.459 RESID 15 (L): N 125.767 125.767 125.862 -0.095 RESID 15 (L): HA 4.872 4.872 4.659 0.213 RESID 15 (L): C 178.742 178.742 177.522 1.220 RESID 15 (L): CA 54.321 54.321 53.781 0.540 RESID 15 (L): CB 42.981 42.981 42.030 0.951 RESID 16 (K): N 120.328 120.328 119.186 1.142 RESID 16 (K): HA 4.157 4.157 4.019 0.138 RESID 16 (K): CA 57.359 57.359 58.986 -1.627 RESID 16 (K): CB 34.874 34.874 33.234 1.640 RESID 17 (D): N 121.541 121.541 116.998 4.543 RESID 17 (D): HA 4.864 4.864 4.848 0.016 RESID 17 (D): CA 53.484 53.484 52.853 0.631 RESID 17 (D): CB 40.908 40.908 43.041 -2.133 RESID 18 (V): N 117.413 117.413 119.139 -1.726 RESID 18 (V): HA 4.333 4.333 3.998 0.335 RESID 18 (V): C 175.600 175.600 176.824 -1.224 RESID 18 (V): CA 61.089 61.089 64.807 -3.718 RESID 18 (V): CB 34.254 34.254 32.147 2.107 RESID 19 (A): N 122.852 122.852 122.775 0.077 RESID 19 (A): HA 4.393 4.393 4.459 -0.066 RESID 19 (A): C 178.737 178.737 178.110 0.627 RESID 19 (A): CA 52.941 52.941 52.234 0.707 RESID 19 (A): CB 18.997 18.997 18.988 0.009 RESID 20 (G): N 107.686 107.686 107.058 0.628 RESID 20 (G): C 173.316 173.316 173.452 -0.136 RESID 20 (G): CA 44.611 44.611 44.937 -0.326 RESID 21 (V): N 117.897 117.897 118.875 -0.978 RESID 21 (V): HA 3.950 3.950 4.224 -0.274 RESID 21 (V): C 174.804 174.804 174.762 0.042 RESID 21 (V): CA 62.027 62.027 61.083 0.944 RESID 21 (V): CB 32.034 32.034 32.675 -0.641 RESID 22 (E): N 124.637 124.637 120.721 3.916 RESID 22 (E): HA 4.320 4.320 4.289 0.031 RESID 22 (E): CA 54.905 54.905 54.416 0.489 RESID 22 (E): CB 32.883 32.883 29.539 3.344 RESID 23 (F): N 124.102 124.102 125.359 -1.257 RESID 23 (F): HA 4.695 4.695 4.494 0.201 RESID 23 (F): C 177.013 177.013 176.651 0.362 RESID 23 (F): CA 59.019 59.019 59.074 -0.055 RESID 23 (F): CB 38.771 38.771 38.773 -0.002 RESID 24 (R): N 121.555 121.555 124.819 -3.264 RESID 24 (R): HA 3.868 3.868 4.039 -0.171 RESID 24 (R): C 176.567 176.567 176.140 0.427 RESID 24 (R): CA 59.302 59.302 58.712 0.590 RESID 24 (R): CB 30.855 30.855 30.944 -0.089 RESID 25 (D): N 116.629 116.629 116.700 -0.071 RESID 25 (D): HA 4.791 4.791 4.909 -0.118 RESID 25 (D): C 177.266 177.266 176.911 0.355 RESID 25 (D): CA 52.808 52.808 53.249 -0.442 RESID 25 (D): CB 41.962 41.962 43.856 -1.894 RESID 26 (L): N 125.814 125.814 122.539 3.275 RESID 26 (L): HA 3.956 3.956 4.300 -0.344 RESID 26 (L): C 178.850 178.850 177.720 1.130 RESID 26 (L): CA 57.354 57.354 56.344 1.010 RESID 26 (L): CB 40.910 40.910 42.215 -1.304 RESID 27 (S): N 113.793 113.793 114.125 -0.332 RESID 27 (S): HA 4.454 4.454 4.517 -0.063 RESID 27 (S): C 175.696 175.696 174.503 1.193 RESID 27 (S): CA 60.804 60.804 59.538 1.266 RESID 27 (S): CB 63.311 63.311 63.121 0.190 RESID 28 (K): N 120.122 120.122 119.725 0.397 RESID 28 (K): HA 4.621 4.621 4.598 0.023 RESID 28 (K): C 177.281 177.281 174.458 2.823 RESID 28 (K): CA 54.663 54.663 55.176 -0.513 RESID 28 (K): CB 33.076 33.076 34.303 -1.226 RESID 29 (V): N 120.916 120.916 116.842 4.074 RESID 29 (V): HA 3.873 3.873 4.102 -0.229 RESID 29 (V): CA 63.625 63.625 60.225 3.400 RESID 29 (V): CB 32.440 32.440 31.673 0.767 RESID 30 (E): N 127.248 127.248 127.477 -0.229 RESID 30 (E): HA 4.394 4.394 4.572 -0.178 RESID 30 (E): CA 54.427 54.427 54.269 0.158 RESID 30 (E): CB 32.178 32.178 31.537 0.641 RESID 31 (F): N 126.351 126.351 125.883 0.468 RESID 31 (F): HA 4.476 4.476 4.554 -0.078 RESID 31 (F): CA 56.433 56.433 58.864 -2.431 RESID 31 (F): CB 35.635 35.635 38.054 -2.419 RESID 32 (V): N 128.354 128.354 122.881 5.473 RESID 32 (V): HA 3.867 3.867 4.007 -0.140 RESID 32 (V): CA 64.020 64.020 63.902 0.118 RESID 32 (V): CB 32.074 32.074 32.418 -0.344 RESID 33 (G): N 107.690 107.690 105.253 2.437 RESID 33 (G): CA 45.766 45.766 44.671 1.095 RESID 34 (A): N 120.706 120.706 121.977 -1.271 RESID 34 (A): HA 5.154 5.154 4.873 0.281 RESID 34 (A): CA 49.819 49.819 52.101 -2.282 RESID 34 (A): CB 21.862 21.862 21.258 0.604 RESID 35 (Y): N 115.457 115.457 119.995 -4.538 RESID 35 (Y): HA 4.943 4.943 4.872 0.071 RESID 35 (Y): CA 56.327 56.327 55.631 0.696 RESID 35 (Y): CB 42.558 42.558 41.304 1.254 RESID 36 (P): HA 4.660 4.660 4.442 0.218 RESID 36 (P): C 174.733 174.733 176.004 -1.271 RESID 36 (P): CA 63.939 63.939 63.540 0.399 RESID 36 (P): CB 32.367 32.367 32.528 -0.161 RESID 37 (S): N 109.883 109.883 111.783 -1.900 RESID 37 (S): HA 4.819 4.819 4.593 0.226 RESID 37 (S): C 173.943 173.943 174.240 -0.297 RESID 37 (S): CA 56.502 56.502 56.831 -0.329 RESID 37 (S): CB 66.351 66.351 64.873 1.478 RESID 38 (Y): N 122.819 122.819 127.792 -4.973 RESID 38 (Y): HA 3.051 3.051 4.451 -1.400 RESID 38 (Y): C 177.295 177.295 176.630 0.665 RESID 38 (Y): CA 62.073 62.073 60.026 2.047 RESID 38 (Y): CB 37.664 37.664 38.565 -0.901 RESID 39 (D): N 116.964 116.964 119.429 -2.465 RESID 39 (D): HA 4.221 4.221 4.088 0.133 RESID 39 (D): C 179.740 179.740 178.258 1.482 RESID 39 (D): CA 57.754 57.754 57.900 -0.146 RESID 39 (D): CB 40.895 40.895 40.602 0.293 RESID 40 (E): N 116.783 116.783 118.245 -1.462 RESID 40 (E): HA 3.969 3.969 3.983 -0.014 RESID 40 (E): C 178.947 178.947 178.466 0.481 RESID 40 (E): CA 59.212 59.212 59.024 0.188 RESID 40 (E): CB 30.282 30.282 29.094 1.188 RESID 41 (A): N 122.522 122.522 121.706 0.816 RESID 41 (A): HA 3.040 3.040 4.015 -0.975 RESID 41 (A): C 178.474 178.474 179.318 -0.844 RESID 41 (A): CA 54.115 54.115 54.863 -0.748 RESID 41 (A): CB 18.548 18.548 18.308 0.239 RESID 42 (H): N 118.486 118.486 117.834 0.652 RESID 42 (H): HA 3.850 3.850 4.179 -0.329 RESID 42 (H): C 177.400 177.400 177.133 0.267 RESID 42 (H): CA 60.187 60.187 58.837 1.350 RESID 42 (H): CB 29.999 29.999 29.752 0.247 RESID 43 (K): N 118.483 118.483 119.154 -0.671 RESID 43 (K): HA 3.855 3.855 4.021 -0.166 RESID 43 (K): CA 60.084 60.084 57.615 2.469 RESID 43 (K): CB 32.696 32.696 32.085 0.611 RESID 44 (A): N 121.891 121.891 122.241 -0.350 RESID 44 (A): HA 3.967 3.967 3.971 -0.004 RESID 44 (A): C 180.412 180.412 178.803 1.609 RESID 44 (A): CA 54.705 54.705 54.818 -0.113 RESID 44 (A): CB 19.059 19.059 17.873 1.186 RESID 45 (W): N 119.065 119.065 120.094 -1.029 RESID 45 (W): HA 3.434 3.434 4.277 -0.843 RESID 45 (W): C 176.748 176.748 177.557 -0.809 RESID 45 (W): CA 62.540 62.540 61.420 1.120 RESID 45 (W): CB 29.142 29.142 29.200 -0.058 RESID 46 (K): N 119.011 119.011 118.925 0.086 RESID 46 (K): HA 2.943 2.943 3.275 -0.332 RESID 46 (K): C 178.523 178.523 177.981 0.542 RESID 46 (K): CA 59.287 59.287 58.144 1.143 RESID 46 (K): CB 32.537 32.537 31.447 1.090 RESID 47 (A): N 118.189 118.189 121.888 -3.699 RESID 47 (A): HA 3.960 3.960 4.060 -0.100 RESID 47 (A): C 180.604 180.604 179.004 1.600 RESID 47 (A): CA 54.203 54.203 54.576 -0.373 RESID 47 (A): CB 18.167 18.167 18.121 0.046 RESID 48 (K): N 116.778 116.778 117.124 -0.346 RESID 48 (K): HA 3.760 3.760 4.116 -0.356 RESID 48 (K): C 178.378 178.378 178.125 0.253 RESID 48 (K): CA 55.937 55.937 57.530 -1.593 RESID 48 (K): CB 30.409 30.409 32.487 -2.078 RESID 49 (A): N 121.343 121.343 122.770 -1.427 RESID 49 (A): HA 3.760 3.760 4.050 -0.290 RESID 49 (A): C 180.075 180.075 180.413 -0.338 RESID 49 (A): CA 54.077 54.077 54.836 -0.759 RESID 49 (A): CB 17.622 17.622 18.157 -0.535 RESID 50 (Q): N 114.507 114.507 117.696 -3.189 RESID 50 (Q): HA 4.119 4.119 4.025 0.094 RESID 50 (Q): C 176.838 176.838 177.691 -0.853 RESID 50 (Q): CA 56.643 56.643 57.788 -1.145 RESID 50 (Q): CB 28.810 28.810 28.819 -0.009 RESID 51 (A): N 121.078 121.078 122.208 -1.130 RESID 51 (A): HA 4.378 4.378 4.219 0.159 RESID 51 (A): C 178.394 178.394 178.378 0.016 RESID 51 (A): CA 52.823 52.823 53.799 -0.976 RESID 51 (A): CB 19.355 19.355 18.916 0.439 RESID 52 (T): N 111.735 111.735 112.268 -0.533 RESID 52 (T): HA 4.443 4.443 4.340 0.103 RESID 52 (T): C 175.345 175.345 174.241 1.104 RESID 52 (T): CA 61.884 61.884 61.512 0.372 RESID 52 (T): CB 69.455 69.455 67.604 1.851 RESID 53 (V): N 120.702 120.702 123.403 -2.701 RESID 53 (V): HA 4.135 4.135 3.881 0.254 RESID 53 (V): C 176.425 176.425 176.720 -0.295 RESID 53 (V): CA 63.005 63.005 64.198 -1.193 RESID 53 (V): CB 32.723 32.723 32.120 0.603 RESID 54 (D): N 120.122 120.122 120.110 0.012 RESID 54 (D): HA 4.606 4.606 4.408 0.198 RESID 54 (D): C 176.471 176.471 176.102 0.369 RESID 54 (D): CA 54.740 54.740 56.054 -1.314 RESID 54 (D): CB 41.158 41.158 41.122 0.036 RESID 55 (N): N 117.542 117.542 116.766 0.776 RESID 55 (N): HA 4.767 4.767 4.515 0.252 RESID 55 (N): C 175.457 175.457 174.638 0.819 RESID 55 (N): CA 53.082 53.082 54.714 -1.632 RESID 55 (N): CB 38.700 38.700 39.331 -0.631 RESID 56 (A): N 122.962 122.962 123.533 -0.571 RESID 56 (A): HA 4.307 4.307 4.420 -0.113 RESID 56 (A): C 178.144 178.144 177.499 0.645 RESID 56 (A): CA 53.189 53.189 53.196 -0.007 RESID 56 (A): CB 19.270 19.270 20.615 -1.345 RESID 57 (H): N 114.258 114.258 115.986 -1.728 RESID 57 (H): HA 4.718 4.718 4.741 -0.023 RESID 57 (H): C 174.283 174.283 174.210 0.073 RESID 57 (H): CA 55.538 55.538 54.473 1.065 RESID 57 (H): CB 29.348 29.348 30.381 -1.032 RESID 58 (A): N 122.364 122.364 124.268 -1.904 RESID 58 (A): HA 4.301 4.301 4.388 -0.087 RESID 58 (A): C 176.549 176.549 176.851 -0.302 RESID 58 (A): CA 52.249 52.249 51.411 0.838 RESID 58 (A): CB 19.898 19.898 18.334 1.564 RESID 59 (R): N 120.664 120.664 125.186 -4.522 RESID 59 (R): HA 4.577 4.577 4.305 0.272 RESID 59 (R): C 174.047 174.047 174.819 -0.772 RESID 59 (R): CA 53.959 53.959 54.077 -0.118 RESID 59 (R): CB 34.241 34.241 30.100 4.141 RESID 60 (Y): N 117.222 117.222 124.566 -7.344 RESID 60 (Y): HA 5.403 5.403 4.316 1.087 RESID 60 (Y): C 176.206 176.206 174.492 1.714 RESID 60 (Y): CA 57.256 57.256 59.751 -2.494 RESID 60 (Y): CB 42.214 42.214 38.656 3.558 RESID 61 (F): N 117.727 117.727 119.698 -1.971 RESID 61 (F): HA 5.294 5.294 5.164 0.130 RESID 61 (F): C 174.358 174.358 175.305 -0.947 RESID 61 (F): CA 57.123 57.123 56.480 0.643 RESID 61 (F): CB 45.819 45.819 42.903 2.916 RESID 62 (I): N 118.711 118.711 119.620 -0.909 RESID 62 (I): HA 5.114 5.114 4.900 0.214 RESID 62 (I): C 174.937 174.937 175.207 -0.270 RESID 62 (I): CA 60.625 60.625 60.394 0.231 RESID 62 (I): CB 41.174 41.174 41.353 -0.179 RESID 63 (I): N 125.236 125.236 123.544 1.692 RESID 63 (I): HA 4.732 4.732 4.601 0.131 RESID 63 (I): C 176.218 176.218 174.347 1.871 RESID 63 (I): CA 59.821 59.821 59.507 0.314 RESID 63 (I): CB 42.541 42.541 42.979 -0.438 RESID 64 (H): N 127.707 127.707 120.515 7.192 RESID 64 (H): HA 4.553 4.553 4.270 0.283 RESID 64 (H): C 174.365 174.365 174.489 -0.124 RESID 64 (H): CA 53.539 53.539 54.921 -1.382 RESID 64 (H): CB 30.765 30.765 29.367 1.398 RESID 65 (A): N 131.873 131.873 127.697 4.176 RESID 65 (A): HA 4.555 4.555 4.467 0.088 RESID 65 (A): C 174.433 174.433 176.319 -1.886 RESID 65 (A): CA 50.374 50.374 51.307 -0.933 RESID 65 (A): CB 18.767 18.767 19.378 -0.611 RESID 66 (H): N 120.753 120.753 118.409 2.344 RESID 66 (H): HA 4.171 4.171 4.567 -0.396 RESID 66 (H): C 175.249 175.249 175.344 -0.095 RESID 66 (H): CA 57.499 57.499 58.274 -0.775 RESID 66 (H): CB 30.570 30.570 30.892 -0.322 RESID 67 (K): N 117.601 117.601 121.045 -3.444 RESID 67 (K): HA 4.427 4.427 4.452 -0.025 RESID 67 (K): C 174.799 174.799 175.686 -0.887 RESID 67 (K): CA 55.068 55.068 55.021 0.047 RESID 67 (K): CB 34.784 34.784 31.412 3.372 RESID 68 (L): N 127.238 127.238 125.032 2.206 RESID 68 (L): HA 4.447 4.447 4.401 0.046 RESID 68 (L): C 175.878 175.878 177.298 -1.420 RESID 68 (L): CA 54.463 54.463 53.718 0.745 RESID 68 (L): CB 41.572 41.572 42.600 -1.028 RESID 69 (L): N 123.968 123.968 124.099 -0.131 RESID 69 (L): HA 4.515 4.515 4.315 0.200 RESID 69 (L): C 176.630 176.630 176.201 0.429 RESID 69 (L): CA 55.204 55.204 54.526 0.678 RESID 69 (L): CB 42.232 42.232 41.060 1.172 RESID 70 (D): N 122.630 122.630 124.281 -1.651 RESID 70 (D): HA 5.237 5.237 4.852 0.385 RESID 70 (D): CA 49.989 49.989 51.199 -1.210 RESID 70 (D): CB 42.502 42.502 41.225 1.277 RESID 71 (P): HA 4.307 4.307 4.533 -0.226 RESID 71 (P): C 177.095 177.095 177.541 -0.446 RESID 71 (P): CA 62.552 62.552 63.971 -1.419 RESID 71 (P): CB 30.961 30.961 31.968 -1.007 RESID 72 (S): N 114.226 114.226 112.841 1.385 RESID 72 (S): HA 4.455 4.455 4.296 0.159 RESID 72 (S): C 175.162 175.162 175.380 -0.218 RESID 72 (S): CA 60.232 60.232 60.539 -0.307 RESID 72 (S): CB 63.899 63.899 63.701 0.198 RESID 73 (E): N 121.971 121.971 118.982 2.989 RESID 73 (E): HA 4.408 4.408 4.539 -0.131 RESID 73 (E): C 176.312 176.312 176.931 -0.619 RESID 73 (E): CA 56.613 56.613 56.208 0.405 RESID 73 (E): CB 30.879 30.879 31.638 -0.759 N HA C CA CB H RESID 3 (D): -1.771 -0.139 1.055 0.927 -1.652 ----- RESID 4 (K): -3.046 -0.026 0.122 -0.357 1.020 ----- RESID 5 (Q): 2.266 -0.009 0.656 0.718 0.280 ----- RESID 6 (L): 5.784 0.155 1.759 -1.383 -0.346 ----- RESID 7 (L): 3.685 -0.416 1.789 3.385 -0.365 ----- RESID 8 (H): 5.744 0.672 ----- 0.247 4.125 ----- RESID 9 (I): -0.555 1.243 ----- -2.293 3.631 ----- RESID 10 (V): 5.907 0.688 ----- 0.251 1.601 ----- RESID 11 (V): -0.379 0.917 ----- -1.740 1.394 ----- RESID 12 (G): -3.216 ----- ----- 1.989 ----- ----- RESID 13 (G): -1.963 ----- -0.056 0.085 ----- ----- RESID 14 (E): -1.869 0.052 1.197 0.580 0.459 ----- RESID 15 (L): -0.095 0.213 1.220 0.540 0.951 ----- RESID 16 (K): 1.142 0.138 ----- -1.627 1.640 ----- RESID 17 (D): 4.543 0.016 ----- 0.631 -2.133 ----- RESID 18 (V): -1.726 0.335 -1.224 -3.718 2.107 ----- RESID 19 (A): 0.077 -0.066 0.627 0.707 0.009 ----- RESID 20 (G): 0.628 ----- -0.136 -0.326 ----- ----- RESID 21 (V): -0.978 -0.274 0.042 0.944 -0.641 ----- RESID 22 (E): 3.916 0.031 ----- 0.489 3.344 ----- RESID 23 (F): -1.257 0.201 0.362 -0.055 -0.002 ----- RESID 24 (R): -3.264 -0.171 0.427 0.590 -0.089 ----- RESID 25 (D): -0.071 -0.118 0.355 -0.442 -1.894 ----- RESID 26 (L): 3.275 -0.344 1.130 1.010 -1.304 ----- RESID 27 (S): -0.332 -0.063 1.193 1.266 0.190 ----- RESID 28 (K): 0.397 0.023 2.823 -0.513 -1.226 ----- RESID 29 (V): 4.074 -0.229 ----- 3.400 0.767 ----- RESID 30 (E): -0.229 -0.178 ----- 0.158 0.641 ----- RESID 31 (F): 0.468 -0.078 ----- -2.431 -2.419 ----- RESID 32 (V): 5.473 -0.140 ----- 0.118 -0.344 ----- RESID 33 (G): 2.437 ----- ----- 1.095 ----- ----- RESID 34 (A): -1.271 0.281 ----- -2.282 0.604 ----- RESID 35 (Y): -4.538 0.071 ----- 0.696 1.254 ----- RESID 36 (P): ----- 0.218 -1.271 0.399 -0.161 ----- RESID 37 (S): -1.900 0.226 -0.297 -0.329 1.478 ----- RESID 38 (Y): -4.973 -1.400 0.665 2.047 -0.901 ----- RESID 39 (D): -2.465 0.133 1.482 -0.146 0.293 ----- RESID 40 (E): -1.462 -0.014 0.481 0.188 1.188 ----- RESID 41 (A): 0.816 -0.975 -0.844 -0.748 0.239 ----- RESID 42 (H): 0.652 -0.329 0.267 1.350 0.247 ----- RESID 43 (K): -0.671 -0.166 ----- 2.469 0.611 ----- RESID 44 (A): -0.350 -0.004 1.609 -0.113 1.186 ----- RESID 45 (W): -1.029 -0.843 -0.809 1.120 -0.058 ----- RESID 46 (K): 0.086 -0.332 0.542 1.143 1.090 ----- RESID 47 (A): -3.699 -0.100 1.600 -0.373 0.046 ----- RESID 48 (K): -0.346 -0.356 0.253 -1.593 -2.078 ----- RESID 49 (A): -1.427 -0.290 -0.338 -0.759 -0.535 ----- RESID 50 (Q): -3.189 0.094 -0.853 -1.145 -0.009 ----- RESID 51 (A): -1.130 0.159 0.016 -0.976 0.439 ----- RESID 52 (T): -0.533 0.103 1.104 0.372 1.851 ----- RESID 53 (V): -2.701 0.254 -0.295 -1.193 0.603 ----- RESID 54 (D): 0.012 0.198 0.369 -1.314 0.036 ----- RESID 55 (N): 0.776 0.252 0.819 -1.632 -0.631 ----- RESID 56 (A): -0.571 -0.113 0.645 -0.007 -1.345 ----- RESID 57 (H): -1.728 -0.023 0.073 1.065 -1.032 ----- RESID 58 (A): -1.904 -0.087 -0.302 0.838 1.564 ----- RESID 59 (R): -4.522 0.272 -0.772 -0.118 4.141 ----- RESID 60 (Y): -7.344 1.087 1.714 -2.494 3.558 ----- RESID 61 (F): -1.971 0.130 -0.947 0.643 2.916 ----- RESID 62 (I): -0.909 0.214 -0.270 0.231 -0.179 ----- RESID 63 (I): 1.692 0.131 1.871 0.314 -0.438 ----- RESID 64 (H): 7.192 0.283 -0.124 -1.382 1.398 ----- RESID 65 (A): 4.176 0.088 -1.886 -0.933 -0.611 ----- RESID 66 (H): 2.344 -0.396 -0.095 -0.775 -0.322 ----- RESID 67 (K): -3.444 -0.025 -0.887 0.047 3.372 ----- RESID 68 (L): 2.206 0.046 -1.420 0.745 -1.028 ----- RESID 69 (L): -0.131 0.200 0.429 0.678 1.172 ----- RESID 70 (D): -1.651 0.385 ----- -1.210 1.277 ----- RESID 71 (P): ----- -0.226 -0.446 -1.419 -1.007 ----- RESID 72 (S): 1.385 0.159 -0.218 -0.307 0.198 ----- RESID 73 (E): 2.989 -0.131 -0.619 0.405 -0.759 ----- DATA CS_STAT_INFO N RMS: 2.846 ppm Count: 69 Average Difference: 0.036 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 72 Average Difference: -0.012 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 55 Average Difference: -0.294 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 72 Average Difference: 0.025 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.550 ppm Count: 68 Average Difference: -0.464 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.784 -0.248 RESID 2 (P): C 176.988 176.988 175.780 1.208 RESID 2 (P): CA 63.332 63.332 63.019 0.313 RESID 2 (P): CB 32.241 32.241 30.896 1.345 RESID 3 (D): N 120.121 120.121 121.469 -1.348 RESID 3 (D): HA 4.626 4.626 4.473 0.153 RESID 3 (D): C 176.550 176.550 175.644 0.906 RESID 3 (D): CA 54.584 54.584 54.468 0.117 RESID 3 (D): CB 41.274 41.274 41.205 0.069 RESID 4 (K): N 120.298 120.298 120.857 -0.559 RESID 4 (K): HA 4.451 4.451 4.577 -0.126 RESID 4 (K): C 176.439 176.439 175.977 0.462 RESID 4 (K): CA 55.908 55.908 55.945 -0.037 RESID 4 (K): CB 33.819 33.819 33.070 0.749 RESID 5 (Q): N 122.085 122.085 123.555 -1.470 RESID 5 (Q): HA 4.463 4.463 4.138 0.325 RESID 5 (Q): C 175.305 175.305 176.476 -1.171 RESID 5 (Q): CA 56.317 56.317 57.168 -0.851 RESID 5 (Q): CB 30.468 30.468 28.572 1.896 RESID 6 (L): N 127.607 127.607 123.052 4.555 RESID 6 (L): HA 4.773 4.773 4.462 0.311 RESID 6 (L): C 176.477 176.477 175.253 1.224 RESID 6 (L): CA 54.069 54.069 55.135 -1.066 RESID 6 (L): CB 42.540 42.540 41.792 0.748 RESID 7 (L): N 124.306 124.306 124.713 -0.407 RESID 7 (L): HA 4.587 4.587 5.014 -0.427 RESID 7 (L): C 176.499 176.499 175.420 1.079 RESID 7 (L): CA 57.062 57.062 52.876 4.186 RESID 7 (L): CB 42.566 42.566 43.408 -0.842 RESID 8 (H): N 124.882 124.882 119.491 5.391 RESID 8 (H): HA 5.791 5.791 5.156 0.635 RESID 8 (H): CA 55.301 55.301 55.022 0.279 RESID 8 (H): CB 33.539 33.539 29.038 4.501 RESID 9 (I): N 119.723 119.723 119.999 -0.276 RESID 9 (I): HA 5.559 5.559 4.296 1.263 RESID 9 (I): CA 59.010 59.010 61.239 -2.229 RESID 9 (I): CB 42.600 42.600 38.945 3.655 RESID 10 (V): N 124.236 124.236 116.761 7.475 RESID 10 (V): HA 5.581 5.581 4.711 0.870 RESID 10 (V): CA 61.294 61.294 60.731 0.563 RESID 10 (V): CB 34.158 34.158 33.391 0.767 RESID 11 (V): N 119.677 119.677 124.505 -4.828 RESID 11 (V): HA 5.743 5.743 4.557 1.186 RESID 11 (V): CA 58.090 58.090 59.907 -1.817 RESID 11 (V): CB 36.591 36.591 34.913 1.678 RESID 12 (G): N 107.410 107.410 114.038 -6.628 RESID 12 (G): CA 46.567 46.567 44.463 2.104 RESID 13 (G): N 103.550 103.550 106.227 -2.677 RESID 13 (G): C 172.290 172.290 172.643 -0.353 RESID 13 (G): CA 45.021 45.021 45.289 -0.268 RESID 14 (E): N 118.735 118.735 120.970 -2.235 RESID 14 (E): HA 4.607 4.607 4.755 -0.147 RESID 14 (E): C 177.819 177.819 176.670 1.149 RESID 14 (E): CA 56.488 56.488 55.934 0.554 RESID 14 (E): CB 31.001 31.001 30.738 0.263 RESID 15 (L): N 125.767 125.767 124.976 0.791 RESID 15 (L): HA 4.872 4.872 4.583 0.289 RESID 15 (L): C 178.742 178.742 177.666 1.076 RESID 15 (L): CA 54.321 54.321 53.938 0.383 RESID 15 (L): CB 42.981 42.981 42.613 0.368 RESID 16 (K): N 120.328 120.328 115.532 4.796 RESID 16 (K): HA 4.157 4.157 4.233 -0.076 RESID 16 (K): CA 57.359 57.359 55.777 1.582 RESID 16 (K): CB 34.874 34.874 32.969 1.905 RESID 17 (D): N 121.541 121.541 116.963 4.578 RESID 17 (D): HA 4.864 4.864 4.385 0.479 RESID 17 (D): CA 53.484 53.484 52.693 0.791 RESID 17 (D): CB 40.908 40.908 44.277 -3.369 RESID 18 (V): N 117.413 117.413 116.220 1.193 RESID 18 (V): HA 4.333 4.333 4.286 0.047 RESID 18 (V): C 175.600 175.600 176.506 -0.906 RESID 18 (V): CA 61.089 61.089 63.760 -2.671 RESID 18 (V): CB 34.254 34.254 32.422 1.832 RESID 19 (A): N 122.852 122.852 121.230 1.622 RESID 19 (A): HA 4.393 4.393 4.645 -0.252 RESID 19 (A): C 178.737 178.737 178.600 0.137 RESID 19 (A): CA 52.941 52.941 52.467 0.474 RESID 19 (A): CB 18.997 18.997 19.973 -0.976 RESID 20 (G): N 107.686 107.686 108.033 -0.347 RESID 20 (G): C 173.316 173.316 174.991 -1.675 RESID 20 (G): CA 44.611 44.611 44.353 0.258 RESID 21 (V): N 117.897 117.897 122.485 -4.588 RESID 21 (V): HA 3.950 3.950 3.973 -0.023 RESID 21 (V): C 174.804 174.804 175.051 -0.247 RESID 21 (V): CA 62.027 62.027 61.303 0.723 RESID 21 (V): CB 32.034 32.034 30.994 1.040 RESID 22 (E): N 124.637 124.637 122.806 1.831 RESID 22 (E): HA 4.320 4.320 4.355 -0.035 RESID 22 (E): CA 54.905 54.905 54.202 0.703 RESID 22 (E): CB 32.883 32.883 27.379 5.504 RESID 23 (F): N 124.102 124.102 124.293 -0.191 RESID 23 (F): HA 4.695 4.695 4.301 0.394 RESID 23 (F): C 177.013 177.013 176.382 0.631 RESID 23 (F): CA 59.019 59.019 59.670 -0.651 RESID 23 (F): CB 38.771 38.771 38.507 0.264 RESID 24 (R): N 121.555 121.555 124.851 -3.296 RESID 24 (R): HA 3.868 3.868 4.084 -0.216 RESID 24 (R): C 176.567 176.567 176.334 0.233 RESID 24 (R): CA 59.302 59.302 58.410 0.892 RESID 24 (R): CB 30.855 30.855 30.989 -0.134 RESID 25 (D): N 116.629 116.629 116.080 0.549 RESID 25 (D): HA 4.791 4.791 4.824 -0.033 RESID 25 (D): C 177.266 177.266 176.632 0.634 RESID 25 (D): CA 52.808 52.808 53.588 -0.780 RESID 25 (D): CB 41.962 41.962 42.998 -1.036 RESID 26 (L): N 125.814 125.814 125.707 0.107 RESID 26 (L): HA 3.956 3.956 4.359 -0.403 RESID 26 (L): C 178.850 178.850 177.723 1.127 RESID 26 (L): CA 57.354 57.354 55.714 1.640 RESID 26 (L): CB 40.910 40.910 40.863 0.047 RESID 27 (S): N 113.793 113.793 114.244 -0.451 RESID 27 (S): HA 4.454 4.454 4.424 0.030 RESID 27 (S): C 175.696 175.696 175.392 0.304 RESID 27 (S): CA 60.804 60.804 59.674 1.130 RESID 27 (S): CB 63.311 63.311 63.550 -0.239 RESID 28 (K): N 120.122 120.122 120.685 -0.563 RESID 28 (K): HA 4.621 4.621 4.519 0.102 RESID 28 (K): C 177.281 177.281 175.354 1.927 RESID 28 (K): CA 54.663 54.663 54.530 0.133 RESID 28 (K): CB 33.076 33.076 32.376 0.700 RESID 29 (V): N 120.916 120.916 116.510 4.406 RESID 29 (V): HA 3.873 3.873 4.132 -0.259 RESID 29 (V): CA 63.625 63.625 60.262 3.363 RESID 29 (V): CB 32.440 32.440 30.502 1.938 RESID 30 (E): N 127.248 127.248 128.039 -0.791 RESID 30 (E): HA 4.394 4.394 4.198 0.196 RESID 30 (E): CA 54.427 54.427 55.174 -0.747 RESID 30 (E): CB 32.178 32.178 29.993 2.185 RESID 31 (F): N 126.351 126.351 126.094 0.257 RESID 31 (F): HA 4.476 4.476 4.401 0.075 RESID 31 (F): CA 56.433 56.433 58.771 -2.338 RESID 31 (F): CB 35.635 35.635 38.643 -3.008 RESID 32 (V): N 128.354 128.354 122.452 5.902 RESID 32 (V): HA 3.867 3.867 3.699 0.168 RESID 32 (V): CA 64.020 64.020 63.612 0.408 RESID 32 (V): CB 32.074 32.074 32.159 -0.085 RESID 33 (G): N 107.690 107.690 105.836 1.854 RESID 33 (G): CA 45.766 45.766 44.612 1.154 RESID 34 (A): N 120.706 120.706 121.720 -1.014 RESID 34 (A): HA 5.154 5.154 4.857 0.297 RESID 34 (A): CA 49.819 49.819 52.106 -2.287 RESID 34 (A): CB 21.862 21.862 21.227 0.635 RESID 35 (Y): N 115.457 115.457 119.304 -3.847 RESID 35 (Y): HA 4.943 4.943 4.856 0.087 RESID 35 (Y): CA 56.327 56.327 55.579 0.748 RESID 35 (Y): CB 42.558 42.558 40.415 2.143 RESID 36 (P): HA 4.660 4.660 4.533 0.127 RESID 36 (P): C 174.733 174.733 175.829 -1.096 RESID 36 (P): CA 63.939 63.939 63.425 0.514 RESID 36 (P): CB 32.367 32.367 32.538 -0.172 RESID 37 (S): N 109.883 109.883 111.212 -1.329 RESID 37 (S): HA 4.819 4.819 4.604 0.215 RESID 37 (S): C 173.943 173.943 173.771 0.172 RESID 37 (S): CA 56.502 56.502 56.384 0.118 RESID 37 (S): CB 66.351 66.351 64.865 1.486 RESID 38 (Y): N 122.819 122.819 126.121 -3.302 RESID 38 (Y): HA 3.051 3.051 4.293 -1.242 RESID 38 (Y): C 177.295 177.295 176.813 0.482 RESID 38 (Y): CA 62.073 62.073 61.636 0.437 RESID 38 (Y): CB 37.664 37.664 38.896 -1.232 RESID 39 (D): N 116.964 116.964 117.966 -1.002 RESID 39 (D): HA 4.221 4.221 4.331 -0.110 RESID 39 (D): C 179.740 179.740 178.128 1.612 RESID 39 (D): CA 57.754 57.754 56.368 1.385 RESID 39 (D): CB 40.895 40.895 40.381 0.514 RESID 40 (E): N 116.783 116.783 118.539 -1.756 RESID 40 (E): HA 3.969 3.969 3.953 0.016 RESID 40 (E): C 178.947 178.947 178.080 0.867 RESID 40 (E): CA 59.212 59.212 59.022 0.190 RESID 40 (E): CB 30.282 30.282 28.930 1.352 RESID 41 (A): N 122.522 122.522 121.828 0.694 RESID 41 (A): HA 3.040 3.040 3.827 -0.787 RESID 41 (A): C 178.474 178.474 179.114 -0.640 RESID 41 (A): CA 54.115 54.115 54.675 -0.560 RESID 41 (A): CB 18.548 18.548 18.135 0.413 RESID 42 (H): N 118.486 118.486 117.710 0.776 RESID 42 (H): HA 3.850 3.850 4.040 -0.190 RESID 42 (H): C 177.400 177.400 177.141 0.259 RESID 42 (H): CA 60.187 60.187 59.106 1.081 RESID 42 (H): CB 29.999 29.999 29.664 0.335 RESID 43 (K): N 118.483 118.483 119.432 -0.949 RESID 43 (K): HA 3.855 3.855 3.842 0.013 RESID 43 (K): CA 60.084 60.084 58.481 1.603 RESID 43 (K): CB 32.696 32.696 31.764 0.932 RESID 44 (A): N 121.891 121.891 121.442 0.449 RESID 44 (A): HA 3.967 3.967 4.038 -0.071 RESID 44 (A): C 180.412 180.412 178.897 1.515 RESID 44 (A): CA 54.705 54.705 54.362 0.343 RESID 44 (A): CB 19.059 19.059 17.686 1.373 RESID 45 (W): N 119.065 119.065 120.397 -1.332 RESID 45 (W): HA 3.434 3.434 4.253 -0.819 RESID 45 (W): C 176.748 176.748 177.454 -0.706 RESID 45 (W): CA 62.540 62.540 61.534 1.006 RESID 45 (W): CB 29.142 29.142 28.999 0.143 RESID 46 (K): N 119.011 119.011 118.765 0.246 RESID 46 (K): HA 2.943 2.943 3.183 -0.240 RESID 46 (K): C 178.523 178.523 178.105 0.418 RESID 46 (K): CA 59.287 59.287 58.026 1.261 RESID 46 (K): CB 32.537 32.537 31.197 1.340 RESID 47 (A): N 118.189 118.189 122.410 -4.221 RESID 47 (A): HA 3.960 3.960 3.968 -0.008 RESID 47 (A): C 180.604 180.604 179.942 0.662 RESID 47 (A): CA 54.203 54.203 55.157 -0.954 RESID 47 (A): CB 18.167 18.167 18.189 -0.023 RESID 48 (K): N 116.778 116.778 117.564 -0.786 RESID 48 (K): HA 3.760 3.760 4.246 -0.486 RESID 48 (K): C 178.378 178.378 178.628 -0.250 RESID 48 (K): CA 55.937 55.937 58.187 -2.250 RESID 48 (K): CB 30.409 30.409 32.788 -2.379 RESID 49 (A): N 121.343 121.343 122.473 -1.130 RESID 49 (A): HA 3.760 3.760 3.795 -0.035 RESID 49 (A): C 180.075 180.075 179.755 0.320 RESID 49 (A): CA 54.077 54.077 54.502 -0.425 RESID 49 (A): CB 17.622 17.622 18.178 -0.556 RESID 50 (Q): N 114.507 114.507 116.712 -2.205 RESID 50 (Q): HA 4.119 4.119 3.968 0.151 RESID 50 (Q): C 176.838 176.838 176.958 -0.120 RESID 50 (Q): CA 56.643 56.643 57.743 -1.100 RESID 50 (Q): CB 28.810 28.810 28.684 0.126 RESID 51 (A): N 121.078 121.078 120.578 0.500 RESID 51 (A): HA 4.378 4.378 4.298 0.080 RESID 51 (A): C 178.394 178.394 178.603 -0.209 RESID 51 (A): CA 52.823 52.823 53.611 -0.788 RESID 51 (A): CB 19.355 19.355 19.251 0.104 RESID 52 (T): N 111.735 111.735 112.610 -0.875 RESID 52 (T): HA 4.443 4.443 4.310 0.133 RESID 52 (T): C 175.345 175.345 174.322 1.023 RESID 52 (T): CA 61.884 61.884 61.882 0.002 RESID 52 (T): CB 69.455 69.455 67.175 2.280 RESID 53 (V): N 120.702 120.702 121.638 -0.936 RESID 53 (V): HA 4.135 4.135 3.938 0.197 RESID 53 (V): C 176.425 176.425 176.233 0.192 RESID 53 (V): CA 63.005 63.005 63.161 -0.156 RESID 53 (V): CB 32.723 32.723 32.373 0.350 RESID 54 (D): N 120.122 120.122 120.464 -0.342 RESID 54 (D): HA 4.606 4.606 4.345 0.261 RESID 54 (D): C 176.471 176.471 176.287 0.184 RESID 54 (D): CA 54.740 54.740 55.999 -1.260 RESID 54 (D): CB 41.158 41.158 41.117 0.041 RESID 55 (N): N 117.542 117.542 115.608 1.934 RESID 55 (N): HA 4.767 4.767 4.536 0.231 RESID 55 (N): C 175.457 175.457 175.001 0.456 RESID 55 (N): CA 53.082 53.082 53.615 -0.533 RESID 55 (N): CB 38.700 38.700 38.939 -0.239 RESID 56 (A): N 122.962 122.962 123.542 -0.580 RESID 56 (A): HA 4.307 4.307 4.060 0.247 RESID 56 (A): C 178.144 178.144 177.621 0.523 RESID 56 (A): CA 53.189 53.189 54.030 -0.841 RESID 56 (A): CB 19.270 19.270 19.238 0.032 RESID 57 (H): N 114.258 114.258 114.546 -0.288 RESID 57 (H): HA 4.718 4.718 4.597 0.121 RESID 57 (H): C 174.283 174.283 173.952 0.331 RESID 57 (H): CA 55.538 55.538 55.031 0.507 RESID 57 (H): CB 29.348 29.348 30.676 -1.328 RESID 58 (A): N 122.364 122.364 124.912 -2.548 RESID 58 (A): HA 4.301 4.301 4.583 -0.282 RESID 58 (A): C 176.549 176.549 176.574 -0.025 RESID 58 (A): CA 52.249 52.249 52.346 -0.097 RESID 58 (A): CB 19.898 19.898 18.169 1.729 RESID 59 (R): N 120.664 120.664 125.408 -4.744 RESID 59 (R): HA 4.577 4.577 4.504 0.073 RESID 59 (R): C 174.047 174.047 174.798 -0.751 RESID 59 (R): CA 53.959 53.959 54.094 -0.135 RESID 59 (R): CB 34.241 34.241 32.436 1.805 RESID 60 (Y): N 117.222 117.222 124.819 -7.597 RESID 60 (Y): HA 5.403 5.403 4.656 0.747 RESID 60 (Y): C 176.206 176.206 174.285 1.921 RESID 60 (Y): CA 57.256 57.256 56.828 0.428 RESID 60 (Y): CB 42.214 42.214 39.086 3.128 RESID 61 (F): N 117.727 117.727 118.739 -1.012 RESID 61 (F): HA 5.294 5.294 5.079 0.215 RESID 61 (F): C 174.358 174.358 175.295 -0.937 RESID 61 (F): CA 57.123 57.123 56.786 0.337 RESID 61 (F): CB 45.819 45.819 43.022 2.797 RESID 62 (I): N 118.711 118.711 119.003 -0.292 RESID 62 (I): HA 5.114 5.114 4.741 0.373 RESID 62 (I): C 174.937 174.937 174.811 0.126 RESID 62 (I): CA 60.625 60.625 60.172 0.453 RESID 62 (I): CB 41.174 41.174 42.016 -0.842 RESID 63 (I): N 125.236 125.236 121.845 3.391 RESID 63 (I): HA 4.732 4.732 4.276 0.456 RESID 63 (I): C 176.218 176.218 174.236 1.982 RESID 63 (I): CA 59.821 59.821 59.381 0.440 RESID 63 (I): CB 42.541 42.541 43.239 -0.698 RESID 64 (H): N 127.707 127.707 121.375 6.332 RESID 64 (H): HA 4.553 4.553 4.332 0.221 RESID 64 (H): C 174.365 174.365 174.425 -0.060 RESID 64 (H): CA 53.539 53.539 54.357 -0.818 RESID 64 (H): CB 30.765 30.765 28.270 2.495 RESID 65 (A): N 131.873 131.873 127.736 4.137 RESID 65 (A): HA 4.555 4.555 4.425 0.130 RESID 65 (A): C 174.433 174.433 176.626 -2.193 RESID 65 (A): CA 50.374 50.374 51.942 -1.568 RESID 65 (A): CB 18.767 18.767 19.602 -0.835 RESID 66 (H): N 120.753 120.753 117.348 3.405 RESID 66 (H): HA 4.171 4.171 4.437 -0.266 RESID 66 (H): C 175.249 175.249 175.374 -0.125 RESID 66 (H): CA 57.499 57.499 58.822 -1.323 RESID 66 (H): CB 30.570 30.570 30.215 0.355 RESID 67 (K): N 117.601 117.601 120.240 -2.639 RESID 67 (K): HA 4.427 4.427 4.525 -0.098 RESID 67 (K): C 174.799 174.799 175.154 -0.355 RESID 67 (K): CA 55.068 55.068 55.460 -0.392 RESID 67 (K): CB 34.784 34.784 32.960 1.824 RESID 68 (L): N 127.238 127.238 125.614 1.624 RESID 68 (L): HA 4.447 4.447 4.666 -0.219 RESID 68 (L): C 175.878 175.878 176.863 -0.985 RESID 68 (L): CA 54.463 54.463 53.721 0.742 RESID 68 (L): CB 41.572 41.572 43.643 -2.071 RESID 69 (L): N 123.968 123.968 124.530 -0.562 RESID 69 (L): HA 4.515 4.515 4.340 0.175 RESID 69 (L): C 176.630 176.630 176.488 0.142 RESID 69 (L): CA 55.204 55.204 54.698 0.506 RESID 69 (L): CB 42.232 42.232 41.227 1.005 RESID 70 (D): N 122.630 122.630 125.211 -2.581 RESID 70 (D): HA 5.237 5.237 4.912 0.325 RESID 70 (D): CA 49.989 49.989 51.535 -1.546 RESID 70 (D): CB 42.502 42.502 42.509 -0.007 RESID 71 (P): HA 4.307 4.307 4.437 -0.130 RESID 71 (P): C 177.095 177.095 177.153 -0.058 RESID 71 (P): CA 62.552 62.552 63.577 -1.025 RESID 71 (P): CB 30.961 30.961 32.163 -1.202 RESID 72 (S): N 114.226 114.226 114.832 -0.606 RESID 72 (S): HA 4.455 4.455 4.258 0.197 RESID 72 (S): C 175.162 175.162 175.918 -0.756 RESID 72 (S): CA 60.232 60.232 60.715 -0.483 RESID 72 (S): CB 63.899 63.899 63.809 0.090 RESID 73 (E): N 121.971 121.971 119.389 2.582 RESID 73 (E): HA 4.408 4.408 4.447 -0.039 RESID 73 (E): C 176.312 176.312 177.076 -0.764 RESID 73 (E): CA 56.613 56.613 56.255 0.358 RESID 73 (E): CB 30.879 30.879 30.330 0.549 N HA C CA CB H RESID 3 (D): -1.348 0.153 0.906 0.117 0.069 ----- RESID 4 (K): -0.559 -0.126 0.462 -0.037 0.749 ----- RESID 5 (Q): -1.470 0.325 -1.171 -0.851 1.896 ----- RESID 6 (L): 4.555 0.311 1.224 -1.066 0.748 ----- RESID 7 (L): -0.407 -0.427 1.079 4.186 -0.842 ----- RESID 8 (H): 5.391 0.635 ----- 0.279 4.501 ----- RESID 9 (I): -0.276 1.263 ----- -2.229 3.655 ----- RESID 10 (V): 7.475 0.870 ----- 0.563 0.767 ----- RESID 11 (V): -4.828 1.186 ----- -1.817 1.678 ----- RESID 12 (G): -6.628 ----- ----- 2.104 ----- ----- RESID 13 (G): -2.677 ----- -0.353 -0.268 ----- ----- RESID 14 (E): -2.235 -0.147 1.149 0.554 0.263 ----- RESID 15 (L): 0.791 0.289 1.076 0.383 0.368 ----- RESID 16 (K): 4.796 -0.076 ----- 1.582 1.905 ----- RESID 17 (D): 4.578 0.479 ----- 0.791 -3.369 ----- RESID 18 (V): 1.193 0.047 -0.906 -2.671 1.832 ----- RESID 19 (A): 1.622 -0.252 0.137 0.474 -0.976 ----- RESID 20 (G): -0.347 ----- -1.675 0.258 ----- ----- RESID 21 (V): -4.588 -0.023 -0.247 0.723 1.040 ----- RESID 22 (E): 1.831 -0.035 ----- 0.703 5.504 ----- RESID 23 (F): -0.191 0.394 0.631 -0.651 0.264 ----- RESID 24 (R): -3.296 -0.216 0.233 0.892 -0.134 ----- RESID 25 (D): 0.549 -0.033 0.634 -0.780 -1.036 ----- RESID 26 (L): 0.107 -0.403 1.127 1.640 0.047 ----- RESID 27 (S): -0.451 0.030 0.304 1.130 -0.239 ----- RESID 28 (K): -0.563 0.102 1.927 0.133 0.700 ----- RESID 29 (V): 4.406 -0.259 ----- 3.363 1.938 ----- RESID 30 (E): -0.791 0.196 ----- -0.747 2.185 ----- RESID 31 (F): 0.257 0.075 ----- -2.338 -3.008 ----- RESID 32 (V): 5.902 0.168 ----- 0.408 -0.085 ----- RESID 33 (G): 1.854 ----- ----- 1.154 ----- ----- RESID 34 (A): -1.014 0.297 ----- -2.287 0.635 ----- RESID 35 (Y): -3.847 0.087 ----- 0.748 2.143 ----- RESID 36 (P): ----- 0.127 -1.096 0.514 -0.172 ----- RESID 37 (S): -1.329 0.215 0.172 0.118 1.486 ----- RESID 38 (Y): -3.302 -1.242 0.482 0.437 -1.232 ----- RESID 39 (D): -1.002 -0.110 1.612 1.385 0.514 ----- RESID 40 (E): -1.756 0.016 0.867 0.190 1.352 ----- RESID 41 (A): 0.694 -0.787 -0.640 -0.560 0.413 ----- RESID 42 (H): 0.776 -0.190 0.259 1.081 0.335 ----- RESID 43 (K): -0.949 0.013 ----- 1.603 0.932 ----- RESID 44 (A): 0.449 -0.071 1.515 0.343 1.373 ----- RESID 45 (W): -1.332 -0.819 -0.706 1.006 0.143 ----- RESID 46 (K): 0.246 -0.240 0.418 1.261 1.340 ----- RESID 47 (A): -4.221 -0.008 0.662 -0.954 -0.023 ----- RESID 48 (K): -0.786 -0.486 -0.250 -2.250 -2.379 ----- RESID 49 (A): -1.130 -0.035 0.320 -0.425 -0.556 ----- RESID 50 (Q): -2.205 0.151 -0.120 -1.100 0.126 ----- RESID 51 (A): 0.500 0.080 -0.209 -0.788 0.104 ----- RESID 52 (T): -0.875 0.133 1.023 0.002 2.280 ----- RESID 53 (V): -0.936 0.197 0.192 -0.156 0.350 ----- RESID 54 (D): -0.342 0.261 0.184 -1.260 0.041 ----- RESID 55 (N): 1.934 0.231 0.456 -0.533 -0.239 ----- RESID 56 (A): -0.580 0.247 0.523 -0.841 0.032 ----- RESID 57 (H): -0.288 0.121 0.331 0.507 -1.328 ----- RESID 58 (A): -2.548 -0.282 -0.025 -0.097 1.729 ----- RESID 59 (R): -4.744 0.073 -0.751 -0.135 1.805 ----- RESID 60 (Y): -7.597 0.747 1.921 0.428 3.128 ----- RESID 61 (F): -1.012 0.215 -0.937 0.337 2.797 ----- RESID 62 (I): -0.292 0.373 0.126 0.453 -0.842 ----- RESID 63 (I): 3.391 0.456 1.982 0.440 -0.698 ----- RESID 64 (H): 6.332 0.221 -0.060 -0.818 2.495 ----- RESID 65 (A): 4.137 0.130 -2.193 -1.568 -0.835 ----- RESID 66 (H): 3.405 -0.266 -0.125 -1.323 0.355 ----- RESID 67 (K): -2.639 -0.098 -0.355 -0.392 1.824 ----- RESID 68 (L): 1.624 -0.219 -0.985 0.742 -2.071 ----- RESID 69 (L): -0.562 0.175 0.142 0.506 1.005 ----- RESID 70 (D): -2.581 0.325 ----- -1.546 -0.007 ----- RESID 71 (P): ----- -0.130 -0.058 -1.025 -1.202 ----- RESID 72 (S): -0.606 0.197 -0.756 -0.483 0.090 ----- RESID 73 (E): 2.582 -0.039 -0.764 0.358 0.549 ----- DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 69 Average Difference: 0.112 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 72 Average Difference: -0.041 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 55 Average Difference: -0.198 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 72 Average Difference: -0.031 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.653 ppm Count: 68 Average Difference: -0.582 +/- 1.558 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.680 -0.144 RESID 2 (P): C 176.988 176.988 175.729 1.259 RESID 2 (P): CA 63.332 63.332 62.608 0.724 RESID 2 (P): CB 32.241 32.241 30.464 1.777 RESID 3 (D): N 120.121 120.121 123.555 -3.434 RESID 3 (D): HA 4.626 4.626 4.685 -0.059 RESID 3 (D): C 176.550 176.550 175.506 1.044 RESID 3 (D): CA 54.584 54.584 54.485 0.099 RESID 3 (D): CB 41.274 41.274 41.647 -0.373 RESID 4 (K): N 120.298 120.298 126.224 -5.926 RESID 4 (K): HA 4.451 4.451 4.498 -0.047 RESID 4 (K): C 176.439 176.439 177.111 -0.672 RESID 4 (K): CA 55.908 55.908 55.353 0.555 RESID 4 (K): CB 33.819 33.819 32.393 1.426 RESID 5 (Q): N 122.085 122.085 122.991 -0.906 RESID 5 (Q): HA 4.463 4.463 4.234 0.229 RESID 5 (Q): C 175.305 175.305 176.666 -1.361 RESID 5 (Q): CA 56.317 56.317 56.523 -0.205 RESID 5 (Q): CB 30.468 30.468 28.588 1.880 RESID 6 (L): N 127.607 127.607 121.863 5.744 RESID 6 (L): HA 4.773 4.773 4.262 0.511 RESID 6 (L): C 176.477 176.477 175.507 0.970 RESID 6 (L): CA 54.069 54.069 55.409 -1.340 RESID 6 (L): CB 42.540 42.540 42.274 0.266 RESID 7 (L): N 124.306 124.306 121.813 2.493 RESID 7 (L): HA 4.587 4.587 4.814 -0.227 RESID 7 (L): C 176.499 176.499 175.112 1.387 RESID 7 (L): CA 57.062 57.062 52.781 4.281 RESID 7 (L): CB 42.566 42.566 42.740 -0.174 RESID 8 (H): N 124.882 124.882 120.047 4.835 RESID 8 (H): HA 5.791 5.791 5.059 0.732 RESID 8 (H): CA 55.301 55.301 55.112 0.189 RESID 8 (H): CB 33.539 33.539 28.646 4.893 RESID 9 (I): N 119.723 119.723 119.671 0.052 RESID 9 (I): HA 5.559 5.559 4.291 1.268 RESID 9 (I): CA 59.010 59.010 61.399 -2.389 RESID 9 (I): CB 42.600 42.600 38.932 3.668 RESID 10 (V): N 124.236 124.236 117.001 7.235 RESID 10 (V): HA 5.581 5.581 4.963 0.618 RESID 10 (V): CA 61.294 61.294 60.457 0.837 RESID 10 (V): CB 34.158 34.158 32.625 1.533 RESID 11 (V): N 119.677 119.677 118.133 1.544 RESID 11 (V): HA 5.743 5.743 4.711 1.032 RESID 11 (V): CA 58.090 58.090 59.206 -1.116 RESID 11 (V): CB 36.591 36.591 34.906 1.685 RESID 12 (G): N 107.410 107.410 108.104 -0.694 RESID 12 (G): CA 46.567 46.567 44.654 1.913 RESID 13 (G): N 103.550 103.550 106.881 -3.331 RESID 13 (G): C 172.290 172.290 172.517 -0.227 RESID 13 (G): CA 45.021 45.021 44.184 0.837 RESID 14 (E): N 118.735 118.735 120.922 -2.187 RESID 14 (E): HA 4.607 4.607 4.850 -0.243 RESID 14 (E): C 177.819 177.819 176.792 1.027 RESID 14 (E): CA 56.488 56.488 55.642 0.845 RESID 14 (E): CB 31.001 31.001 31.158 -0.157 RESID 15 (L): N 125.767 125.767 124.274 1.493 RESID 15 (L): HA 4.872 4.872 4.883 -0.011 RESID 15 (L): C 178.742 178.742 176.751 1.991 RESID 15 (L): CA 54.321 54.321 53.831 0.490 RESID 15 (L): CB 42.981 42.981 43.432 -0.451 RESID 16 (K): N 120.328 120.328 117.770 2.558 RESID 16 (K): HA 4.157 4.157 4.138 0.019 RESID 16 (K): CA 57.359 57.359 57.907 -0.548 RESID 16 (K): CB 34.874 34.874 33.293 1.581 RESID 17 (D): N 121.541 121.541 115.883 5.658 RESID 17 (D): HA 4.864 4.864 4.807 0.057 RESID 17 (D): CA 53.484 53.484 52.529 0.955 RESID 17 (D): CB 40.908 40.908 43.380 -2.473 RESID 18 (V): N 117.413 117.413 117.133 0.280 RESID 18 (V): HA 4.333 4.333 4.039 0.294 RESID 18 (V): C 175.600 175.600 177.088 -1.488 RESID 18 (V): CA 61.089 61.089 65.107 -4.018 RESID 18 (V): CB 34.254 34.254 31.986 2.268 RESID 19 (A): N 122.852 122.852 122.302 0.550 RESID 19 (A): HA 4.393 4.393 4.477 -0.084 RESID 19 (A): C 178.737 178.737 178.145 0.592 RESID 19 (A): CA 52.941 52.941 52.709 0.232 RESID 19 (A): CB 18.997 18.997 19.576 -0.579 RESID 20 (G): N 107.686 107.686 107.758 -0.072 RESID 20 (G): C 173.316 173.316 174.156 -0.840 RESID 20 (G): CA 44.611 44.611 44.736 -0.125 RESID 21 (V): N 117.897 117.897 125.782 -7.885 RESID 21 (V): HA 3.950 3.950 3.920 0.030 RESID 21 (V): C 174.804 174.804 175.338 -0.534 RESID 21 (V): CA 62.027 62.027 62.685 -0.659 RESID 21 (V): CB 32.034 32.034 30.344 1.690 RESID 22 (E): N 124.637 124.637 123.735 0.902 RESID 22 (E): HA 4.320 4.320 4.132 0.188 RESID 22 (E): CA 54.905 54.905 54.184 0.721 RESID 22 (E): CB 32.883 32.883 33.719 -0.836 RESID 23 (F): N 124.102 124.102 121.512 2.590 RESID 23 (F): HA 4.695 4.695 4.790 -0.095 RESID 23 (F): C 177.013 177.013 176.479 0.534 RESID 23 (F): CA 59.019 59.019 57.242 1.777 RESID 23 (F): CB 38.771 38.771 38.975 -0.204 RESID 24 (R): N 121.555 121.555 123.940 -2.385 RESID 24 (R): HA 3.868 3.868 4.068 -0.200 RESID 24 (R): C 176.567 176.567 176.528 0.039 RESID 24 (R): CA 59.302 59.302 58.156 1.146 RESID 24 (R): CB 30.855 30.855 30.980 -0.125 RESID 25 (D): N 116.629 116.629 116.773 -0.144 RESID 25 (D): HA 4.791 4.791 4.777 0.014 RESID 25 (D): C 177.266 177.266 176.815 0.451 RESID 25 (D): CA 52.808 52.808 53.490 -0.682 RESID 25 (D): CB 41.962 41.962 42.801 -0.839 RESID 26 (L): N 125.814 125.814 126.032 -0.218 RESID 26 (L): HA 3.956 3.956 4.244 -0.288 RESID 26 (L): C 178.850 178.850 178.148 0.702 RESID 26 (L): CA 57.354 57.354 56.696 0.659 RESID 26 (L): CB 40.910 40.910 41.507 -0.597 RESID 27 (S): N 113.793 113.793 112.470 1.323 RESID 27 (S): HA 4.454 4.454 4.417 0.037 RESID 27 (S): C 175.696 175.696 175.040 0.656 RESID 27 (S): CA 60.804 60.804 59.407 1.397 RESID 27 (S): CB 63.311 63.311 63.165 0.146 RESID 28 (K): N 120.122 120.122 120.439 -0.317 RESID 28 (K): HA 4.621 4.621 4.418 0.203 RESID 28 (K): C 177.281 177.281 175.341 1.940 RESID 28 (K): CA 54.663 54.663 55.161 -0.499 RESID 28 (K): CB 33.076 33.076 33.260 -0.183 RESID 29 (V): N 120.916 120.916 121.292 -0.376 RESID 29 (V): HA 3.873 3.873 3.704 0.169 RESID 29 (V): CA 63.625 63.625 61.957 1.668 RESID 29 (V): CB 32.440 32.440 30.150 2.290 RESID 30 (E): N 127.248 127.248 128.566 -1.318 RESID 30 (E): HA 4.394 4.394 4.265 0.129 RESID 30 (E): CA 54.427 54.427 55.310 -0.884 RESID 30 (E): CB 32.178 32.178 29.911 2.267 RESID 31 (F): N 126.351 126.351 125.757 0.594 RESID 31 (F): HA 4.476 4.476 4.465 0.011 RESID 31 (F): CA 56.433 56.433 58.712 -2.279 RESID 31 (F): CB 35.635 35.635 38.241 -2.606 RESID 32 (V): N 128.354 128.354 122.228 6.126 RESID 32 (V): HA 3.867 3.867 3.773 0.094 RESID 32 (V): CA 64.020 64.020 64.296 -0.276 RESID 32 (V): CB 32.074 32.074 32.205 -0.130 RESID 33 (G): N 107.690 107.690 105.299 2.391 RESID 33 (G): CA 45.766 45.766 44.555 1.211 RESID 34 (A): N 120.706 120.706 121.487 -0.781 RESID 34 (A): HA 5.154 5.154 4.767 0.387 RESID 34 (A): CA 49.819 49.819 52.015 -2.196 RESID 34 (A): CB 21.862 21.862 21.138 0.724 RESID 35 (Y): N 115.457 115.457 119.850 -4.393 RESID 35 (Y): HA 4.943 4.943 4.841 0.102 RESID 35 (Y): CA 56.327 56.327 55.292 1.035 RESID 35 (Y): CB 42.558 42.558 40.875 1.683 RESID 36 (P): HA 4.660 4.660 4.452 0.208 RESID 36 (P): C 174.733 174.733 175.774 -1.041 RESID 36 (P): CA 63.939 63.939 63.385 0.554 RESID 36 (P): CB 32.367 32.367 32.096 0.272 RESID 37 (S): N 109.883 109.883 112.231 -2.348 RESID 37 (S): HA 4.819 4.819 4.793 0.026 RESID 37 (S): C 173.943 173.943 174.366 -0.423 RESID 37 (S): CA 56.502 56.502 57.353 -0.851 RESID 37 (S): CB 66.351 66.351 65.731 0.620 RESID 38 (Y): N 122.819 122.819 125.846 -3.027 RESID 38 (Y): HA 3.051 3.051 4.137 -1.086 RESID 38 (Y): C 177.295 177.295 176.523 0.772 RESID 38 (Y): CA 62.073 62.073 62.318 -0.245 RESID 38 (Y): CB 37.664 37.664 38.781 -1.117 RESID 39 (D): N 116.964 116.964 117.019 -0.055 RESID 39 (D): HA 4.221 4.221 4.167 0.054 RESID 39 (D): C 179.740 179.740 177.888 1.852 RESID 39 (D): CA 57.754 57.754 57.413 0.342 RESID 39 (D): CB 40.895 40.895 40.621 0.274 RESID 40 (E): N 116.783 116.783 118.444 -1.661 RESID 40 (E): HA 3.969 3.969 3.932 0.037 RESID 40 (E): C 178.947 178.947 178.300 0.647 RESID 40 (E): CA 59.212 59.212 59.087 0.125 RESID 40 (E): CB 30.282 30.282 28.822 1.460 RESID 41 (A): N 122.522 122.522 122.658 -0.136 RESID 41 (A): HA 3.040 3.040 4.203 -1.163 RESID 41 (A): C 178.474 178.474 179.360 -0.886 RESID 41 (A): CA 54.115 54.115 54.920 -0.805 RESID 41 (A): CB 18.548 18.548 18.120 0.428 RESID 42 (H): N 118.486 118.486 118.329 0.157 RESID 42 (H): HA 3.850 3.850 4.218 -0.368 RESID 42 (H): C 177.400 177.400 177.417 -0.017 RESID 42 (H): CA 60.187 60.187 59.519 0.668 RESID 42 (H): CB 29.999 29.999 29.887 0.112 RESID 43 (K): N 118.483 118.483 118.842 -0.359 RESID 43 (K): HA 3.855 3.855 3.948 -0.093 RESID 43 (K): CA 60.084 60.084 57.858 2.227 RESID 43 (K): CB 32.696 32.696 32.041 0.655 RESID 44 (A): N 121.891 121.891 122.333 -0.442 RESID 44 (A): HA 3.967 3.967 4.012 -0.045 RESID 44 (A): C 180.412 180.412 178.741 1.671 RESID 44 (A): CA 54.705 54.705 54.837 -0.133 RESID 44 (A): CB 19.059 19.059 18.077 0.982 RESID 45 (W): N 119.065 119.065 120.151 -1.086 RESID 45 (W): HA 3.434 3.434 4.205 -0.771 RESID 45 (W): C 176.748 176.748 177.369 -0.621 RESID 45 (W): CA 62.540 62.540 61.509 1.031 RESID 45 (W): CB 29.142 29.142 28.992 0.150 RESID 46 (K): N 119.011 119.011 118.318 0.693 RESID 46 (K): HA 2.943 2.943 3.138 -0.195 RESID 46 (K): C 178.523 178.523 178.099 0.424 RESID 46 (K): CA 59.287 59.287 58.092 1.195 RESID 46 (K): CB 32.537 32.537 31.179 1.358 RESID 47 (A): N 118.189 118.189 122.250 -4.061 RESID 47 (A): HA 3.960 3.960 3.964 -0.004 RESID 47 (A): C 180.604 180.604 179.911 0.693 RESID 47 (A): CA 54.203 54.203 55.020 -0.817 RESID 47 (A): CB 18.167 18.167 18.143 0.024 RESID 48 (K): N 116.778 116.778 117.970 -1.192 RESID 48 (K): HA 3.760 3.760 3.964 -0.204 RESID 48 (K): C 178.378 178.378 178.706 -0.328 RESID 48 (K): CA 55.937 55.937 57.782 -1.845 RESID 48 (K): CB 30.409 30.409 32.179 -1.770 RESID 49 (A): N 121.343 121.343 122.881 -1.538 RESID 49 (A): HA 3.760 3.760 4.001 -0.241 RESID 49 (A): C 180.075 180.075 180.566 -0.491 RESID 49 (A): CA 54.077 54.077 54.693 -0.616 RESID 49 (A): CB 17.622 17.622 18.061 -0.439 RESID 50 (Q): N 114.507 114.507 118.111 -3.604 RESID 50 (Q): HA 4.119 4.119 3.942 0.177 RESID 50 (Q): C 176.838 176.838 178.251 -1.413 RESID 50 (Q): CA 56.643 56.643 58.328 -1.685 RESID 50 (Q): CB 28.810 28.810 28.607 0.203 RESID 51 (A): N 121.078 121.078 120.226 0.852 RESID 51 (A): HA 4.378 4.378 4.196 0.182 RESID 51 (A): C 178.394 178.394 177.814 0.580 RESID 51 (A): CA 52.823 52.823 53.852 -1.029 RESID 51 (A): CB 19.355 19.355 18.506 0.849 RESID 52 (T): N 111.735 111.735 107.630 4.105 RESID 52 (T): HA 4.443 4.443 4.515 -0.072 RESID 52 (T): C 175.345 175.345 175.067 0.278 RESID 52 (T): CA 61.884 61.884 60.285 1.599 RESID 52 (T): CB 69.455 69.455 69.633 -0.178 RESID 53 (V): N 120.702 120.702 121.007 -0.305 RESID 53 (V): HA 4.135 4.135 3.784 0.351 RESID 53 (V): C 176.425 176.425 176.707 -0.282 RESID 53 (V): CA 63.005 63.005 64.340 -1.335 RESID 53 (V): CB 32.723 32.723 31.763 0.960 RESID 54 (D): N 120.122 120.122 118.782 1.340 RESID 54 (D): HA 4.606 4.606 4.451 0.155 RESID 54 (D): C 176.471 176.471 175.890 0.581 RESID 54 (D): CA 54.740 54.740 55.103 -0.363 RESID 54 (D): CB 41.158 41.158 41.096 0.062 RESID 55 (N): N 117.542 117.542 117.693 -0.151 RESID 55 (N): HA 4.767 4.767 4.697 0.070 RESID 55 (N): C 175.457 175.457 176.238 -0.781 RESID 55 (N): CA 53.082 53.082 52.658 0.424 RESID 55 (N): CB 38.700 38.700 39.393 -0.693 RESID 56 (A): N 122.962 122.962 130.277 -7.315 RESID 56 (A): HA 4.307 4.307 3.946 0.361 RESID 56 (A): C 178.144 178.144 177.761 0.383 RESID 56 (A): CA 53.189 53.189 54.328 -1.139 RESID 56 (A): CB 19.270 19.270 18.816 0.455 RESID 57 (H): N 114.258 114.258 115.624 -1.366 RESID 57 (H): HA 4.718 4.718 4.694 0.024 RESID 57 (H): C 174.283 174.283 174.231 0.052 RESID 57 (H): CA 55.538 55.538 54.724 0.814 RESID 57 (H): CB 29.348 29.348 29.431 -0.083 RESID 58 (A): N 122.364 122.364 123.843 -1.479 RESID 58 (A): HA 4.301 4.301 4.707 -0.406 RESID 58 (A): C 176.549 176.549 177.155 -0.606 RESID 58 (A): CA 52.249 52.249 52.188 0.061 RESID 58 (A): CB 19.898 19.898 19.383 0.515 RESID 59 (R): N 120.664 120.664 125.369 -4.705 RESID 59 (R): HA 4.577 4.577 4.653 -0.076 RESID 59 (R): C 174.047 174.047 174.196 -0.149 RESID 59 (R): CA 53.959 53.959 54.898 -0.939 RESID 59 (R): CB 34.241 34.241 32.293 1.948 RESID 60 (Y): N 117.222 117.222 123.397 -6.175 RESID 60 (Y): HA 5.403 5.403 4.675 0.728 RESID 60 (Y): C 176.206 176.206 174.656 1.550 RESID 60 (Y): CA 57.256 57.256 58.022 -0.766 RESID 60 (Y): CB 42.214 42.214 38.845 3.369 RESID 61 (F): N 117.727 117.727 121.742 -4.015 RESID 61 (F): HA 5.294 5.294 5.153 0.141 RESID 61 (F): C 174.358 174.358 174.358 0.000 RESID 61 (F): CA 57.123 57.123 56.989 0.135 RESID 61 (F): CB 45.819 45.819 42.790 3.029 RESID 62 (I): N 118.711 118.711 118.688 0.023 RESID 62 (I): HA 5.114 5.114 4.811 0.303 RESID 62 (I): C 174.937 174.937 174.979 -0.042 RESID 62 (I): CA 60.625 60.625 60.253 0.372 RESID 62 (I): CB 41.174 41.174 41.786 -0.612 RESID 63 (I): N 125.236 125.236 122.366 2.870 RESID 63 (I): HA 4.732 4.732 4.376 0.356 RESID 63 (I): C 176.218 176.218 174.521 1.697 RESID 63 (I): CA 59.821 59.821 59.528 0.293 RESID 63 (I): CB 42.541 42.541 42.738 -0.197 RESID 64 (H): N 127.707 127.707 119.974 7.733 RESID 64 (H): HA 4.553 4.553 4.365 0.188 RESID 64 (H): C 174.365 174.365 174.914 -0.549 RESID 64 (H): CA 53.539 53.539 55.154 -1.615 RESID 64 (H): CB 30.765 30.765 28.824 1.941 RESID 65 (A): N 131.873 131.873 127.761 4.112 RESID 65 (A): HA 4.555 4.555 4.514 0.041 RESID 65 (A): C 174.433 174.433 176.372 -1.939 RESID 65 (A): CA 50.374 50.374 51.920 -1.546 RESID 65 (A): CB 18.767 18.767 18.786 -0.019 RESID 66 (H): N 120.753 120.753 116.613 4.140 RESID 66 (H): HA 4.171 4.171 4.503 -0.332 RESID 66 (H): C 175.249 175.249 175.289 -0.040 RESID 66 (H): CA 57.499 57.499 57.303 0.196 RESID 66 (H): CB 30.570 30.570 29.904 0.666 RESID 67 (K): N 117.601 117.601 120.889 -3.288 RESID 67 (K): HA 4.427 4.427 4.504 -0.077 RESID 67 (K): C 174.799 174.799 175.599 -0.800 RESID 67 (K): CA 55.068 55.068 55.528 -0.460 RESID 67 (K): CB 34.784 34.784 32.718 2.066 RESID 68 (L): N 127.238 127.238 126.151 1.087 RESID 68 (L): HA 4.447 4.447 4.581 -0.134 RESID 68 (L): C 175.878 175.878 176.730 -0.852 RESID 68 (L): CA 54.463 54.463 53.833 0.630 RESID 68 (L): CB 41.572 41.572 43.176 -1.604 RESID 69 (L): N 123.968 123.968 125.551 -1.583 RESID 69 (L): HA 4.515 4.515 4.258 0.257 RESID 69 (L): C 176.630 176.630 176.805 -0.175 RESID 69 (L): CA 55.204 55.204 54.902 0.302 RESID 69 (L): CB 42.232 42.232 41.655 0.577 RESID 70 (D): N 122.630 122.630 127.025 -4.395 RESID 70 (D): HA 5.237 5.237 4.946 0.291 RESID 70 (D): CA 49.989 49.989 51.169 -1.180 RESID 70 (D): CB 42.502 42.502 42.167 0.335 RESID 71 (P): HA 4.307 4.307 4.408 -0.101 RESID 71 (P): C 177.095 177.095 177.718 -0.623 RESID 71 (P): CA 62.552 62.552 64.130 -1.578 RESID 71 (P): CB 30.961 30.961 31.836 -0.875 RESID 72 (S): N 114.226 114.226 113.125 1.101 RESID 72 (S): HA 4.455 4.455 4.245 0.210 RESID 72 (S): C 175.162 175.162 175.148 0.014 RESID 72 (S): CA 60.232 60.232 60.656 -0.424 RESID 72 (S): CB 63.899 63.899 63.227 0.671 RESID 73 (E): N 121.971 121.971 118.688 3.283 RESID 73 (E): HA 4.408 4.408 4.514 -0.106 RESID 73 (E): C 176.312 176.312 176.443 -0.131 RESID 73 (E): CA 56.613 56.613 56.566 0.048 RESID 73 (E): CB 30.879 30.879 32.142 -1.263 N HA C CA CB H RESID 3 (D): -3.434 -0.059 1.044 0.099 -0.373 ----- RESID 4 (K): -5.926 -0.047 -0.672 0.555 1.426 ----- RESID 5 (Q): -0.906 0.229 -1.361 -0.205 1.880 ----- RESID 6 (L): 5.744 0.511 0.970 -1.340 0.266 ----- RESID 7 (L): 2.493 -0.227 1.387 4.281 -0.174 ----- RESID 8 (H): 4.835 0.732 ----- 0.189 4.893 ----- RESID 9 (I): 0.052 1.268 ----- -2.389 3.668 ----- RESID 10 (V): 7.235 0.618 ----- 0.837 1.533 ----- RESID 11 (V): 1.544 1.032 ----- -1.116 1.685 ----- RESID 12 (G): -0.694 ----- ----- 1.913 ----- ----- RESID 13 (G): -3.331 ----- -0.227 0.837 ----- ----- RESID 14 (E): -2.187 -0.243 1.027 0.845 -0.157 ----- RESID 15 (L): 1.493 -0.011 1.991 0.490 -0.451 ----- RESID 16 (K): 2.558 0.019 ----- -0.548 1.581 ----- RESID 17 (D): 5.658 0.057 ----- 0.955 -2.473 ----- RESID 18 (V): 0.280 0.294 -1.488 -4.018 2.268 ----- RESID 19 (A): 0.550 -0.084 0.592 0.232 -0.579 ----- RESID 20 (G): -0.072 ----- -0.840 -0.125 ----- ----- RESID 21 (V): -7.885 0.030 -0.534 -0.659 1.690 ----- RESID 22 (E): 0.902 0.188 ----- 0.721 -0.836 ----- RESID 23 (F): 2.590 -0.095 0.534 1.777 -0.204 ----- RESID 24 (R): -2.385 -0.200 0.039 1.146 -0.125 ----- RESID 25 (D): -0.144 0.014 0.451 -0.682 -0.839 ----- RESID 26 (L): -0.218 -0.288 0.702 0.659 -0.597 ----- RESID 27 (S): 1.323 0.037 0.656 1.397 0.146 ----- RESID 28 (K): -0.317 0.203 1.940 -0.499 -0.183 ----- RESID 29 (V): -0.376 0.169 ----- 1.668 2.290 ----- RESID 30 (E): -1.318 0.129 ----- -0.884 2.267 ----- RESID 31 (F): 0.594 0.011 ----- -2.279 -2.606 ----- RESID 32 (V): 6.126 0.094 ----- -0.276 -0.130 ----- RESID 33 (G): 2.391 ----- ----- 1.211 ----- ----- RESID 34 (A): -0.781 0.387 ----- -2.196 0.724 ----- RESID 35 (Y): -4.393 0.102 ----- 1.035 1.683 ----- RESID 36 (P): ----- 0.208 -1.041 0.554 0.272 ----- RESID 37 (S): -2.348 0.026 -0.423 -0.851 0.620 ----- RESID 38 (Y): -3.027 -1.086 0.772 -0.245 -1.117 ----- RESID 39 (D): -0.055 0.054 1.852 0.342 0.274 ----- RESID 40 (E): -1.661 0.037 0.647 0.125 1.460 ----- RESID 41 (A): -0.136 -1.163 -0.886 -0.805 0.428 ----- RESID 42 (H): 0.157 -0.368 -0.017 0.668 0.112 ----- RESID 43 (K): -0.359 -0.093 ----- 2.227 0.655 ----- RESID 44 (A): -0.442 -0.045 1.671 -0.133 0.982 ----- RESID 45 (W): -1.086 -0.771 -0.621 1.031 0.150 ----- RESID 46 (K): 0.693 -0.195 0.424 1.195 1.358 ----- RESID 47 (A): -4.061 -0.004 0.693 -0.817 0.024 ----- RESID 48 (K): -1.192 -0.204 -0.328 -1.845 -1.770 ----- RESID 49 (A): -1.538 -0.241 -0.491 -0.616 -0.439 ----- RESID 50 (Q): -3.604 0.177 -1.413 -1.685 0.203 ----- RESID 51 (A): 0.852 0.182 0.580 -1.029 0.849 ----- RESID 52 (T): 4.105 -0.072 0.278 1.599 -0.178 ----- RESID 53 (V): -0.305 0.351 -0.282 -1.335 0.960 ----- RESID 54 (D): 1.340 0.155 0.581 -0.363 0.062 ----- RESID 55 (N): -0.151 0.070 -0.781 0.424 -0.693 ----- RESID 56 (A): -7.315 0.361 0.383 -1.139 0.455 ----- RESID 57 (H): -1.366 0.024 0.052 0.814 -0.083 ----- RESID 58 (A): -1.479 -0.406 -0.606 0.061 0.515 ----- RESID 59 (R): -4.705 -0.076 -0.149 -0.939 1.948 ----- RESID 60 (Y): -6.175 0.728 1.550 -0.766 3.369 ----- RESID 61 (F): -4.015 0.141 0.000 0.135 3.029 ----- RESID 62 (I): 0.023 0.303 -0.042 0.372 -0.612 ----- RESID 63 (I): 2.870 0.356 1.697 0.293 -0.197 ----- RESID 64 (H): 7.733 0.188 -0.549 -1.615 1.941 ----- RESID 65 (A): 4.112 0.041 -1.939 -1.546 -0.019 ----- RESID 66 (H): 4.140 -0.332 -0.040 0.196 0.666 ----- RESID 67 (K): -3.288 -0.077 -0.800 -0.460 2.066 ----- RESID 68 (L): 1.087 -0.134 -0.852 0.630 -1.604 ----- RESID 69 (L): -1.583 0.257 -0.175 0.302 0.577 ----- RESID 70 (D): -4.395 0.291 ----- -1.180 0.335 ----- RESID 71 (P): ----- -0.101 -0.623 -1.578 -0.875 ----- RESID 72 (S): 1.101 0.210 0.014 -0.424 0.671 ----- RESID 73 (E): 3.283 -0.106 -0.131 0.048 -1.263 ----- DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 69 Average Difference: 0.156 +/- 3.249 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 72 Average Difference: -0.051 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 55 Average Difference: -0.118 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 72 Average Difference: 0.056 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 68 Average Difference: -0.517 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.664 -0.128 RESID 2 (P): C 176.988 176.988 176.297 0.691 RESID 2 (P): CA 63.332 63.332 62.634 0.698 RESID 2 (P): CB 32.241 32.241 32.135 0.106 RESID 3 (D): N 120.121 120.121 120.948 -0.827 RESID 3 (D): HA 4.626 4.626 4.644 -0.018 RESID 3 (D): C 176.550 176.550 175.807 0.743 RESID 3 (D): CA 54.584 54.584 53.906 0.678 RESID 3 (D): CB 41.274 41.274 41.608 -0.334 RESID 4 (K): N 120.298 120.298 121.761 -1.463 RESID 4 (K): HA 4.451 4.451 4.549 -0.098 RESID 4 (K): C 176.439 176.439 176.631 -0.192 RESID 4 (K): CA 55.908 55.908 55.733 0.175 RESID 4 (K): CB 33.819 33.819 33.928 -0.109 RESID 5 (Q): N 122.085 122.085 122.195 -0.110 RESID 5 (Q): HA 4.463 4.463 4.203 0.260 RESID 5 (Q): C 175.305 175.305 176.507 -1.202 RESID 5 (Q): CA 56.317 56.317 56.040 0.277 RESID 5 (Q): CB 30.468 30.468 28.888 1.580 RESID 6 (L): N 127.607 127.607 122.071 5.536 RESID 6 (L): HA 4.773 4.773 4.236 0.537 RESID 6 (L): C 176.477 176.477 176.063 0.414 RESID 6 (L): CA 54.069 54.069 55.302 -1.233 RESID 6 (L): CB 42.540 42.540 42.190 0.351 RESID 7 (L): N 124.306 124.306 122.508 1.798 RESID 7 (L): HA 4.587 4.587 4.710 -0.123 RESID 7 (L): C 176.499 176.499 175.382 1.117 RESID 7 (L): CA 57.062 57.062 52.628 4.434 RESID 7 (L): CB 42.566 42.566 43.466 -0.900 RESID 8 (H): N 124.882 124.882 119.275 5.607 RESID 8 (H): HA 5.791 5.791 4.976 0.815 RESID 8 (H): CA 55.301 55.301 54.853 0.448 RESID 8 (H): CB 33.539 33.539 28.873 4.666 RESID 9 (I): N 119.723 119.723 120.122 -0.399 RESID 9 (I): HA 5.559 5.559 4.241 1.318 RESID 9 (I): CA 59.010 59.010 61.945 -2.935 RESID 9 (I): CB 42.600 42.600 38.758 3.842 RESID 10 (V): N 124.236 124.236 116.260 7.976 RESID 10 (V): HA 5.581 5.581 4.803 0.778 RESID 10 (V): CA 61.294 61.294 60.665 0.629 RESID 10 (V): CB 34.158 34.158 34.071 0.087 RESID 11 (V): N 119.677 119.677 123.241 -3.564 RESID 11 (V): HA 5.743 5.743 4.545 1.198 RESID 11 (V): CA 58.090 58.090 59.871 -1.781 RESID 11 (V): CB 36.591 36.591 34.970 1.621 RESID 12 (G): N 107.410 107.410 112.258 -4.848 RESID 12 (G): CA 46.567 46.567 44.262 2.305 RESID 13 (G): N 103.550 103.550 106.043 -2.493 RESID 13 (G): C 172.290 172.290 172.566 -0.276 RESID 13 (G): CA 45.021 45.021 44.351 0.670 RESID 14 (E): N 118.735 118.735 121.041 -2.306 RESID 14 (E): HA 4.607 4.607 4.493 0.114 RESID 14 (E): C 177.819 177.819 176.278 1.541 RESID 14 (E): CA 56.488 56.488 56.559 -0.071 RESID 14 (E): CB 31.001 31.001 30.007 0.994 RESID 15 (L): N 125.767 125.767 125.770 -0.003 RESID 15 (L): HA 4.872 4.872 4.535 0.337 RESID 15 (L): C 178.742 178.742 177.549 1.193 RESID 15 (L): CA 54.321 54.321 54.444 -0.123 RESID 15 (L): CB 42.981 42.981 42.623 0.357 RESID 16 (K): N 120.328 120.328 118.005 2.323 RESID 16 (K): HA 4.157 4.157 4.162 -0.005 RESID 16 (K): CA 57.359 57.359 57.930 -0.571 RESID 16 (K): CB 34.874 34.874 33.269 1.605 RESID 17 (D): N 121.541 121.541 115.326 6.215 RESID 17 (D): HA 4.864 4.864 4.055 0.809 RESID 17 (D): CA 53.484 53.484 51.984 1.500 RESID 17 (D): CB 40.908 40.908 43.685 -2.777 RESID 18 (V): N 117.413 117.413 116.860 0.553 RESID 18 (V): HA 4.333 4.333 4.002 0.331 RESID 18 (V): C 175.600 175.600 176.634 -1.034 RESID 18 (V): CA 61.089 61.089 64.918 -3.829 RESID 18 (V): CB 34.254 34.254 31.977 2.277 RESID 19 (A): N 122.852 122.852 121.288 1.564 RESID 19 (A): HA 4.393 4.393 4.490 -0.097 RESID 19 (A): C 178.737 178.737 178.447 0.290 RESID 19 (A): CA 52.941 52.941 52.699 0.242 RESID 19 (A): CB 18.997 18.997 19.898 -0.901 RESID 20 (G): N 107.686 107.686 107.729 -0.043 RESID 20 (G): C 173.316 173.316 174.904 -1.588 RESID 20 (G): CA 44.611 44.611 44.965 -0.354 RESID 21 (V): N 117.897 117.897 124.635 -6.738 RESID 21 (V): HA 3.950 3.950 4.009 -0.059 RESID 21 (V): C 174.804 174.804 174.848 -0.044 RESID 21 (V): CA 62.027 62.027 61.355 0.672 RESID 21 (V): CB 32.034 32.034 31.440 0.594 RESID 22 (E): N 124.637 124.637 121.211 3.426 RESID 22 (E): HA 4.320 4.320 4.203 0.117 RESID 22 (E): CA 54.905 54.905 54.380 0.525 RESID 22 (E): CB 32.883 32.883 29.552 3.331 RESID 23 (F): N 124.102 124.102 124.860 -0.758 RESID 23 (F): HA 4.695 4.695 4.376 0.319 RESID 23 (F): C 177.013 177.013 176.228 0.785 RESID 23 (F): CA 59.019 59.019 58.397 0.622 RESID 23 (F): CB 38.771 38.771 38.557 0.214 RESID 24 (R): N 121.555 121.555 124.428 -2.873 RESID 24 (R): HA 3.868 3.868 4.090 -0.222 RESID 24 (R): C 176.567 176.567 176.739 -0.172 RESID 24 (R): CA 59.302 59.302 58.674 0.628 RESID 24 (R): CB 30.855 30.855 30.850 0.005 RESID 25 (D): N 116.629 116.629 118.283 -1.654 RESID 25 (D): HA 4.791 4.791 4.928 -0.137 RESID 25 (D): C 177.266 177.266 176.249 1.017 RESID 25 (D): CA 52.808 52.808 53.614 -0.806 RESID 25 (D): CB 41.962 41.962 42.763 -0.800 RESID 26 (L): N 125.814 125.814 124.382 1.432 RESID 26 (L): HA 3.956 3.956 4.181 -0.225 RESID 26 (L): C 178.850 178.850 178.579 0.271 RESID 26 (L): CA 57.354 57.354 57.146 0.208 RESID 26 (L): CB 40.910 40.910 42.089 -1.179 RESID 27 (S): N 113.793 113.793 113.997 -0.204 RESID 27 (S): HA 4.454 4.454 4.347 0.107 RESID 27 (S): C 175.696 175.696 174.900 0.796 RESID 27 (S): CA 60.804 60.804 60.160 0.644 RESID 27 (S): CB 63.311 63.311 62.643 0.668 RESID 28 (K): N 120.122 120.122 119.846 0.276 RESID 28 (K): HA 4.621 4.621 4.604 0.017 RESID 28 (K): C 177.281 177.281 174.928 2.353 RESID 28 (K): CA 54.663 54.663 54.401 0.262 RESID 28 (K): CB 33.076 33.076 33.240 -0.164 RESID 29 (V): N 120.916 120.916 118.516 2.400 RESID 29 (V): HA 3.873 3.873 4.148 -0.275 RESID 29 (V): CA 63.625 63.625 60.465 3.160 RESID 29 (V): CB 32.440 32.440 30.971 1.470 RESID 30 (E): N 127.248 127.248 128.253 -1.005 RESID 30 (E): HA 4.394 4.394 4.500 -0.106 RESID 30 (E): CA 54.427 54.427 54.701 -0.274 RESID 30 (E): CB 32.178 32.178 30.521 1.657 RESID 31 (F): N 126.351 126.351 126.086 0.265 RESID 31 (F): HA 4.476 4.476 4.473 0.003 RESID 31 (F): CA 56.433 56.433 59.149 -2.716 RESID 31 (F): CB 35.635 35.635 38.616 -2.981 RESID 32 (V): N 128.354 128.354 124.452 3.902 RESID 32 (V): HA 3.867 3.867 3.892 -0.025 RESID 32 (V): CA 64.020 64.020 63.813 0.207 RESID 32 (V): CB 32.074 32.074 32.214 -0.140 RESID 33 (G): N 107.690 107.690 105.911 1.779 RESID 33 (G): CA 45.766 45.766 44.696 1.070 RESID 34 (A): N 120.706 120.706 122.444 -1.738 RESID 34 (A): HA 5.154 5.154 4.847 0.307 RESID 34 (A): CA 49.819 49.819 52.273 -2.454 RESID 34 (A): CB 21.862 21.862 21.019 0.843 RESID 35 (Y): N 115.457 115.457 121.031 -5.574 RESID 35 (Y): HA 4.943 4.943 4.866 0.077 RESID 35 (Y): CA 56.327 56.327 54.972 1.355 RESID 35 (Y): CB 42.558 42.558 40.065 2.493 RESID 36 (P): HA 4.660 4.660 4.403 0.257 RESID 36 (P): C 174.733 174.733 175.682 -0.949 RESID 36 (P): CA 63.939 63.939 63.695 0.244 RESID 36 (P): CB 32.367 32.367 32.284 0.083 RESID 37 (S): N 109.883 109.883 112.262 -2.379 RESID 37 (S): HA 4.819 4.819 4.711 0.108 RESID 37 (S): C 173.943 173.943 174.373 -0.430 RESID 37 (S): CA 56.502 56.502 56.927 -0.425 RESID 37 (S): CB 66.351 66.351 66.004 0.347 RESID 38 (Y): N 122.819 122.819 126.288 -3.469 RESID 38 (Y): HA 3.051 3.051 4.252 -1.201 RESID 38 (Y): C 177.295 177.295 177.009 0.286 RESID 38 (Y): CA 62.073 62.073 60.789 1.284 RESID 38 (Y): CB 37.664 37.664 38.405 -0.741 RESID 39 (D): N 116.964 116.964 118.004 -1.040 RESID 39 (D): HA 4.221 4.221 4.138 0.083 RESID 39 (D): C 179.740 179.740 178.341 1.399 RESID 39 (D): CA 57.754 57.754 57.804 -0.050 RESID 39 (D): CB 40.895 40.895 40.420 0.475 RESID 40 (E): N 116.783 116.783 118.331 -1.548 RESID 40 (E): HA 3.969 3.969 4.020 -0.051 RESID 40 (E): C 178.947 178.947 178.414 0.533 RESID 40 (E): CA 59.212 59.212 59.014 0.198 RESID 40 (E): CB 30.282 30.282 28.969 1.313 RESID 41 (A): N 122.522 122.522 122.308 0.214 RESID 41 (A): HA 3.040 3.040 4.021 -0.981 RESID 41 (A): C 178.474 178.474 179.346 -0.872 RESID 41 (A): CA 54.115 54.115 54.695 -0.580 RESID 41 (A): CB 18.548 18.548 18.291 0.257 RESID 42 (H): N 118.486 118.486 116.981 1.505 RESID 42 (H): HA 3.850 3.850 4.297 -0.447 RESID 42 (H): C 177.400 177.400 177.088 0.312 RESID 42 (H): CA 60.187 60.187 58.219 1.968 RESID 42 (H): CB 29.999 29.999 29.620 0.379 RESID 43 (K): N 118.483 118.483 119.050 -0.567 RESID 43 (K): HA 3.855 3.855 4.227 -0.372 RESID 43 (K): CA 60.084 60.084 57.190 2.894 RESID 43 (K): CB 32.696 32.696 32.209 0.487 RESID 44 (A): N 121.891 121.891 123.091 -1.200 RESID 44 (A): HA 3.967 3.967 3.993 -0.026 RESID 44 (A): C 180.412 180.412 178.627 1.785 RESID 44 (A): CA 54.705 54.705 54.993 -0.288 RESID 44 (A): CB 19.059 19.059 17.916 1.143 RESID 45 (W): N 119.065 119.065 119.970 -0.905 RESID 45 (W): HA 3.434 3.434 4.243 -0.809 RESID 45 (W): C 176.748 176.748 177.485 -0.737 RESID 45 (W): CA 62.540 62.540 61.574 0.966 RESID 45 (W): CB 29.142 29.142 29.065 0.077 RESID 46 (K): N 119.011 119.011 118.683 0.328 RESID 46 (K): HA 2.943 2.943 3.061 -0.118 RESID 46 (K): C 178.523 178.523 178.084 0.439 RESID 46 (K): CA 59.287 59.287 58.558 0.729 RESID 46 (K): CB 32.537 32.537 31.340 1.196 RESID 47 (A): N 118.189 118.189 121.967 -3.778 RESID 47 (A): HA 3.960 3.960 3.989 -0.029 RESID 47 (A): C 180.604 180.604 179.705 0.899 RESID 47 (A): CA 54.203 54.203 54.883 -0.680 RESID 47 (A): CB 18.167 18.167 18.118 0.049 RESID 48 (K): N 116.778 116.778 117.283 -0.505 RESID 48 (K): HA 3.760 3.760 4.023 -0.263 RESID 48 (K): C 178.378 178.378 178.534 -0.156 RESID 48 (K): CA 55.937 55.937 57.810 -1.873 RESID 48 (K): CB 30.409 30.409 32.294 -1.885 RESID 49 (A): N 121.343 121.343 122.989 -1.646 RESID 49 (A): HA 3.760 3.760 4.106 -0.346 RESID 49 (A): C 180.075 180.075 180.338 -0.263 RESID 49 (A): CA 54.077 54.077 54.780 -0.703 RESID 49 (A): CB 17.622 17.622 18.208 -0.586 RESID 50 (Q): N 114.507 114.507 116.847 -2.340 RESID 50 (Q): HA 4.119 4.119 4.031 0.088 RESID 50 (Q): C 176.838 176.838 178.046 -1.208 RESID 50 (Q): CA 56.643 56.643 57.873 -1.230 RESID 50 (Q): CB 28.810 28.810 28.654 0.155 RESID 51 (A): N 121.078 121.078 121.437 -0.359 RESID 51 (A): HA 4.378 4.378 4.163 0.215 RESID 51 (A): C 178.394 178.394 178.311 0.083 RESID 51 (A): CA 52.823 52.823 53.751 -0.928 RESID 51 (A): CB 19.355 19.355 18.852 0.503 RESID 52 (T): N 111.735 111.735 110.219 1.516 RESID 52 (T): HA 4.443 4.443 4.501 -0.058 RESID 52 (T): C 175.345 175.345 174.666 0.679 RESID 52 (T): CA 61.884 61.884 60.493 1.391 RESID 52 (T): CB 69.455 69.455 68.273 1.182 RESID 53 (V): N 120.702 120.702 120.441 0.261 RESID 53 (V): HA 4.135 4.135 3.817 0.318 RESID 53 (V): C 176.425 176.425 176.683 -0.258 RESID 53 (V): CA 63.005 63.005 64.160 -1.155 RESID 53 (V): CB 32.723 32.723 31.913 0.810 RESID 54 (D): N 120.122 120.122 119.426 0.696 RESID 54 (D): HA 4.606 4.606 4.440 0.166 RESID 54 (D): C 176.471 176.471 175.984 0.487 RESID 54 (D): CA 54.740 54.740 56.127 -1.387 RESID 54 (D): CB 41.158 41.158 40.876 0.282 RESID 55 (N): N 117.542 117.542 116.189 1.353 RESID 55 (N): HA 4.767 4.767 4.840 -0.073 RESID 55 (N): C 175.457 175.457 174.513 0.944 RESID 55 (N): CA 53.082 53.082 52.796 0.286 RESID 55 (N): CB 38.700 38.700 39.761 -1.061 RESID 56 (A): N 122.962 122.962 124.204 -1.242 RESID 56 (A): HA 4.307 4.307 4.138 0.169 RESID 56 (A): C 178.144 178.144 177.777 0.367 RESID 56 (A): CA 53.189 53.189 53.545 -0.356 RESID 56 (A): CB 19.270 19.270 19.422 -0.152 RESID 57 (H): N 114.258 114.258 116.191 -1.933 RESID 57 (H): HA 4.718 4.718 4.778 -0.060 RESID 57 (H): C 174.283 174.283 174.548 -0.265 RESID 57 (H): CA 55.538 55.538 54.376 1.162 RESID 57 (H): CB 29.348 29.348 30.557 -1.209 RESID 58 (A): N 122.364 122.364 124.744 -2.380 RESID 58 (A): HA 4.301 4.301 4.601 -0.300 RESID 58 (A): C 176.549 176.549 176.868 -0.319 RESID 58 (A): CA 52.249 52.249 52.221 0.028 RESID 58 (A): CB 19.898 19.898 18.035 1.863 RESID 59 (R): N 120.664 120.664 125.144 -4.480 RESID 59 (R): HA 4.577 4.577 4.594 -0.017 RESID 59 (R): C 174.047 174.047 174.517 -0.470 RESID 59 (R): CA 53.959 53.959 54.410 -0.451 RESID 59 (R): CB 34.241 34.241 32.559 1.682 RESID 60 (Y): N 117.222 117.222 124.076 -6.854 RESID 60 (Y): HA 5.403 5.403 4.541 0.862 RESID 60 (Y): C 176.206 176.206 174.680 1.526 RESID 60 (Y): CA 57.256 57.256 57.883 -0.627 RESID 60 (Y): CB 42.214 42.214 39.484 2.730 RESID 61 (F): N 117.727 117.727 121.188 -3.461 RESID 61 (F): HA 5.294 5.294 5.276 0.018 RESID 61 (F): C 174.358 174.358 175.143 -0.785 RESID 61 (F): CA 57.123 57.123 56.471 0.652 RESID 61 (F): CB 45.819 45.819 42.671 3.148 RESID 62 (I): N 118.711 118.711 117.991 0.720 RESID 62 (I): HA 5.114 5.114 4.675 0.439 RESID 62 (I): C 174.937 174.937 175.110 -0.173 RESID 62 (I): CA 60.625 60.625 60.467 0.158 RESID 62 (I): CB 41.174 41.174 40.942 0.232 RESID 63 (I): N 125.236 125.236 123.121 2.115 RESID 63 (I): HA 4.732 4.732 4.374 0.358 RESID 63 (I): C 176.218 176.218 174.629 1.589 RESID 63 (I): CA 59.821 59.821 59.670 0.151 RESID 63 (I): CB 42.541 42.541 42.304 0.237 RESID 64 (H): N 127.707 127.707 122.972 4.735 RESID 64 (H): HA 4.553 4.553 4.280 0.273 RESID 64 (H): C 174.365 174.365 174.806 -0.441 RESID 64 (H): CA 53.539 53.539 55.613 -2.074 RESID 64 (H): CB 30.765 30.765 28.436 2.329 RESID 65 (A): N 131.873 131.873 128.249 3.624 RESID 65 (A): HA 4.555 4.555 4.510 0.045 RESID 65 (A): C 174.433 174.433 176.307 -1.874 RESID 65 (A): CA 50.374 50.374 51.425 -1.051 RESID 65 (A): CB 18.767 18.767 18.969 -0.202 RESID 66 (H): N 120.753 120.753 118.834 1.919 RESID 66 (H): HA 4.171 4.171 4.452 -0.281 RESID 66 (H): C 175.249 175.249 175.499 -0.250 RESID 66 (H): CA 57.499 57.499 58.915 -1.416 RESID 66 (H): CB 30.570 30.570 30.328 0.242 RESID 67 (K): N 117.601 117.601 120.803 -3.202 RESID 67 (K): HA 4.427 4.427 4.435 -0.008 RESID 67 (K): C 174.799 174.799 175.565 -0.766 RESID 67 (K): CA 55.068 55.068 55.312 -0.244 RESID 67 (K): CB 34.784 34.784 32.492 2.292 RESID 68 (L): N 127.238 127.238 125.694 1.544 RESID 68 (L): HA 4.447 4.447 4.389 0.058 RESID 68 (L): C 175.878 175.878 177.047 -1.169 RESID 68 (L): CA 54.463 54.463 53.715 0.748 RESID 68 (L): CB 41.572 41.572 41.574 -0.002 RESID 69 (L): N 123.968 123.968 125.615 -1.647 RESID 69 (L): HA 4.515 4.515 4.268 0.247 RESID 69 (L): C 176.630 176.630 176.663 -0.033 RESID 69 (L): CA 55.204 55.204 54.852 0.352 RESID 69 (L): CB 42.232 42.232 41.176 1.056 RESID 70 (D): N 122.630 122.630 125.786 -3.156 RESID 70 (D): HA 5.237 5.237 4.831 0.406 RESID 70 (D): CA 49.989 49.989 51.919 -1.930 RESID 70 (D): CB 42.502 42.502 41.499 1.003 RESID 71 (P): HA 4.307 4.307 4.500 -0.193 RESID 71 (P): C 177.095 177.095 176.872 0.223 RESID 71 (P): CA 62.552 62.552 63.144 -0.592 RESID 71 (P): CB 30.961 30.961 32.313 -1.352 RESID 72 (S): N 114.226 114.226 114.266 -0.040 RESID 72 (S): HA 4.455 4.455 4.320 0.135 RESID 72 (S): C 175.162 175.162 174.874 0.288 RESID 72 (S): CA 60.232 60.232 60.035 0.197 RESID 72 (S): CB 63.899 63.899 63.519 0.380 RESID 73 (E): N 121.971 121.971 120.575 1.396 RESID 73 (E): HA 4.408 4.408 4.520 -0.112 RESID 73 (E): C 176.312 176.312 176.553 -0.241 RESID 73 (E): CA 56.613 56.613 55.064 1.549 RESID 73 (E): CB 30.879 30.879 30.401 0.478 N HA C CA CB H RESID 3 (D): -0.827 -0.018 0.743 0.678 -0.334 ----- RESID 4 (K): -1.463 -0.098 -0.192 0.175 -0.109 ----- RESID 5 (Q): -0.110 0.260 -1.202 0.277 1.580 ----- RESID 6 (L): 5.536 0.537 0.414 -1.233 0.351 ----- RESID 7 (L): 1.798 -0.123 1.117 4.434 -0.900 ----- RESID 8 (H): 5.607 0.815 ----- 0.448 4.666 ----- RESID 9 (I): -0.399 1.318 ----- -2.935 3.842 ----- RESID 10 (V): 7.976 0.778 ----- 0.629 0.087 ----- RESID 11 (V): -3.564 1.198 ----- -1.781 1.621 ----- RESID 12 (G): -4.848 ----- ----- 2.305 ----- ----- RESID 13 (G): -2.493 ----- -0.276 0.670 ----- ----- RESID 14 (E): -2.306 0.114 1.541 -0.071 0.994 ----- RESID 15 (L): -0.003 0.337 1.193 -0.123 0.357 ----- RESID 16 (K): 2.323 -0.005 ----- -0.571 1.605 ----- RESID 17 (D): 6.215 0.809 ----- 1.500 -2.777 ----- RESID 18 (V): 0.553 0.331 -1.034 -3.829 2.277 ----- RESID 19 (A): 1.564 -0.097 0.290 0.242 -0.901 ----- RESID 20 (G): -0.043 ----- -1.588 -0.354 ----- ----- RESID 21 (V): -6.738 -0.059 -0.044 0.672 0.594 ----- RESID 22 (E): 3.426 0.117 ----- 0.525 3.331 ----- RESID 23 (F): -0.758 0.319 0.785 0.622 0.214 ----- RESID 24 (R): -2.873 -0.222 -0.172 0.628 0.005 ----- RESID 25 (D): -1.654 -0.137 1.017 -0.806 -0.800 ----- RESID 26 (L): 1.432 -0.225 0.271 0.208 -1.179 ----- RESID 27 (S): -0.204 0.107 0.796 0.644 0.668 ----- RESID 28 (K): 0.276 0.017 2.353 0.262 -0.164 ----- RESID 29 (V): 2.400 -0.275 ----- 3.160 1.470 ----- RESID 30 (E): -1.005 -0.106 ----- -0.274 1.657 ----- RESID 31 (F): 0.265 0.003 ----- -2.716 -2.981 ----- RESID 32 (V): 3.902 -0.025 ----- 0.207 -0.140 ----- RESID 33 (G): 1.779 ----- ----- 1.070 ----- ----- RESID 34 (A): -1.738 0.307 ----- -2.454 0.843 ----- RESID 35 (Y): -5.574 0.077 ----- 1.355 2.493 ----- RESID 36 (P): ----- 0.257 -0.949 0.244 0.083 ----- RESID 37 (S): -2.379 0.108 -0.430 -0.425 0.347 ----- RESID 38 (Y): -3.469 -1.201 0.286 1.284 -0.741 ----- RESID 39 (D): -1.040 0.083 1.399 -0.050 0.475 ----- RESID 40 (E): -1.548 -0.051 0.533 0.198 1.313 ----- RESID 41 (A): 0.214 -0.981 -0.872 -0.580 0.257 ----- RESID 42 (H): 1.505 -0.447 0.312 1.968 0.379 ----- RESID 43 (K): -0.567 -0.372 ----- 2.894 0.487 ----- RESID 44 (A): -1.200 -0.026 1.785 -0.288 1.143 ----- RESID 45 (W): -0.905 -0.809 -0.737 0.966 0.077 ----- RESID 46 (K): 0.328 -0.118 0.439 0.729 1.196 ----- RESID 47 (A): -3.778 -0.029 0.899 -0.680 0.049 ----- RESID 48 (K): -0.505 -0.263 -0.156 -1.873 -1.885 ----- RESID 49 (A): -1.646 -0.346 -0.263 -0.703 -0.586 ----- RESID 50 (Q): -2.340 0.088 -1.208 -1.230 0.155 ----- RESID 51 (A): -0.359 0.215 0.083 -0.928 0.503 ----- RESID 52 (T): 1.516 -0.058 0.679 1.391 1.182 ----- RESID 53 (V): 0.261 0.318 -0.258 -1.155 0.810 ----- RESID 54 (D): 0.696 0.166 0.487 -1.387 0.282 ----- RESID 55 (N): 1.353 -0.073 0.944 0.286 -1.061 ----- RESID 56 (A): -1.242 0.169 0.367 -0.356 -0.152 ----- RESID 57 (H): -1.933 -0.060 -0.265 1.162 -1.209 ----- RESID 58 (A): -2.380 -0.300 -0.319 0.028 1.863 ----- RESID 59 (R): -4.480 -0.017 -0.470 -0.451 1.682 ----- RESID 60 (Y): -6.854 0.862 1.526 -0.627 2.730 ----- RESID 61 (F): -3.461 0.018 -0.785 0.652 3.148 ----- RESID 62 (I): 0.720 0.439 -0.173 0.158 0.232 ----- RESID 63 (I): 2.115 0.358 1.589 0.151 0.237 ----- RESID 64 (H): 4.735 0.273 -0.441 -2.074 2.329 ----- RESID 65 (A): 3.624 0.045 -1.874 -1.051 -0.202 ----- RESID 66 (H): 1.919 -0.281 -0.250 -1.416 0.242 ----- RESID 67 (K): -3.202 -0.008 -0.766 -0.244 2.292 ----- RESID 68 (L): 1.544 0.058 -1.169 0.748 -0.002 ----- RESID 69 (L): -1.647 0.247 -0.033 0.352 1.056 ----- RESID 70 (D): -3.156 0.406 ----- -1.930 1.003 ----- RESID 71 (P): ----- -0.193 0.223 -0.592 -1.352 ----- RESID 72 (S): -0.040 0.135 0.288 0.197 0.380 ----- RESID 73 (E): 1.396 -0.112 -0.241 1.549 0.478 ----- DATA CS_STAT_INFO N RMS: 2.879 ppm Count: 69 Average Difference: 0.257 +/- 2.888 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 72 Average Difference: -0.059 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 55 Average Difference: -0.125 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 72 Average Difference: -0.016 +/- 1.365 ppm DATA CS_STAT_INFO CB RMS: 1.478 ppm Count: 68 Average Difference: -0.554 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.629 -0.093 RESID 2 (P): C 176.988 176.988 176.109 0.879 RESID 2 (P): CA 63.332 63.332 62.706 0.626 RESID 2 (P): CB 32.241 32.241 32.324 -0.083 RESID 3 (D): N 120.121 120.121 124.529 -4.408 RESID 3 (D): HA 4.626 4.626 4.731 -0.105 RESID 3 (D): C 176.550 176.550 175.585 0.965 RESID 3 (D): CA 54.584 54.584 54.045 0.539 RESID 3 (D): CB 41.274 41.274 40.997 0.277 RESID 4 (K): N 120.298 120.298 125.327 -5.029 RESID 4 (K): HA 4.451 4.451 4.596 -0.145 RESID 4 (K): C 176.439 176.439 176.928 -0.489 RESID 4 (K): CA 55.908 55.908 56.515 -0.607 RESID 4 (K): CB 33.819 33.819 33.181 0.638 RESID 5 (Q): N 122.085 122.085 122.745 -0.660 RESID 5 (Q): HA 4.463 4.463 4.437 0.026 RESID 5 (Q): C 175.305 175.305 176.589 -1.284 RESID 5 (Q): CA 56.317 56.317 56.332 -0.015 RESID 5 (Q): CB 30.468 30.468 28.574 1.894 RESID 6 (L): N 127.607 127.607 123.133 4.474 RESID 6 (L): HA 4.773 4.773 4.255 0.518 RESID 6 (L): C 176.477 176.477 176.078 0.399 RESID 6 (L): CA 54.069 54.069 55.490 -1.421 RESID 6 (L): CB 42.540 42.540 41.832 0.708 RESID 7 (L): N 124.306 124.306 123.766 0.540 RESID 7 (L): HA 4.587 4.587 4.975 -0.388 RESID 7 (L): C 176.499 176.499 175.321 1.178 RESID 7 (L): CA 57.062 57.062 52.900 4.162 RESID 7 (L): CB 42.566 42.566 44.233 -1.667 RESID 8 (H): N 124.882 124.882 118.312 6.570 RESID 8 (H): HA 5.791 5.791 5.224 0.567 RESID 8 (H): CA 55.301 55.301 55.187 0.114 RESID 8 (H): CB 33.539 33.539 29.476 4.064 RESID 9 (I): N 119.723 119.723 119.772 -0.049 RESID 9 (I): HA 5.559 5.559 4.731 0.828 RESID 9 (I): CA 59.010 59.010 60.986 -1.976 RESID 9 (I): CB 42.600 42.600 39.333 3.267 RESID 10 (V): N 124.236 124.236 115.827 8.409 RESID 10 (V): HA 5.581 5.581 4.801 0.780 RESID 10 (V): CA 61.294 61.294 60.486 0.808 RESID 10 (V): CB 34.158 34.158 33.457 0.701 RESID 11 (V): N 119.677 119.677 125.023 -5.346 RESID 11 (V): HA 5.743 5.743 4.568 1.175 RESID 11 (V): CA 58.090 58.090 60.315 -2.224 RESID 11 (V): CB 36.591 36.591 36.419 0.173 RESID 12 (G): N 107.410 107.410 112.377 -4.967 RESID 12 (G): CA 46.567 46.567 43.447 3.120 RESID 13 (G): N 103.550 103.550 105.444 -1.894 RESID 13 (G): C 172.290 172.290 173.379 -1.089 RESID 13 (G): CA 45.021 45.021 45.161 -0.140 RESID 14 (E): N 118.735 118.735 122.472 -3.737 RESID 14 (E): HA 4.607 4.607 4.741 -0.134 RESID 14 (E): C 177.819 177.819 176.339 1.480 RESID 14 (E): CA 56.488 56.488 56.345 0.143 RESID 14 (E): CB 31.001 31.001 30.111 0.890 RESID 15 (L): N 125.767 125.767 125.839 -0.072 RESID 15 (L): HA 4.872 4.872 4.559 0.313 RESID 15 (L): C 178.742 178.742 177.262 1.480 RESID 15 (L): CA 54.321 54.321 53.397 0.924 RESID 15 (L): CB 42.981 42.981 42.054 0.927 RESID 16 (K): N 120.328 120.328 118.126 2.202 RESID 16 (K): HA 4.157 4.157 3.949 0.208 RESID 16 (K): CA 57.359 57.359 59.276 -1.917 RESID 16 (K): CB 34.874 34.874 33.093 1.780 RESID 17 (D): N 121.541 121.541 115.041 6.500 RESID 17 (D): HA 4.864 4.864 4.502 0.362 RESID 17 (D): CA 53.484 53.484 52.029 1.455 RESID 17 (D): CB 40.908 40.908 43.350 -2.442 RESID 18 (V): N 117.413 117.413 116.378 1.035 RESID 18 (V): HA 4.333 4.333 4.020 0.313 RESID 18 (V): C 175.600 175.600 177.079 -1.479 RESID 18 (V): CA 61.089 61.089 65.055 -3.966 RESID 18 (V): CB 34.254 34.254 31.553 2.700 RESID 19 (A): N 122.852 122.852 122.336 0.516 RESID 19 (A): HA 4.393 4.393 4.479 -0.086 RESID 19 (A): C 178.737 178.737 177.653 1.084 RESID 19 (A): CA 52.941 52.941 52.778 0.164 RESID 19 (A): CB 18.997 18.997 19.137 -0.141 RESID 20 (G): N 107.686 107.686 106.279 1.407 RESID 20 (G): C 173.316 173.316 174.107 -0.791 RESID 20 (G): CA 44.611 44.611 44.397 0.214 RESID 21 (V): N 117.897 117.897 121.917 -4.020 RESID 21 (V): HA 3.950 3.950 4.073 -0.123 RESID 21 (V): C 174.804 174.804 174.527 0.277 RESID 21 (V): CA 62.027 62.027 61.127 0.900 RESID 21 (V): CB 32.034 32.034 31.655 0.379 RESID 22 (E): N 124.637 124.637 121.393 3.244 RESID 22 (E): HA 4.320 4.320 4.184 0.136 RESID 22 (E): CA 54.905 54.905 54.253 0.652 RESID 22 (E): CB 32.883 32.883 28.707 4.176 RESID 23 (F): N 124.102 124.102 125.662 -1.560 RESID 23 (F): HA 4.695 4.695 4.442 0.253 RESID 23 (F): C 177.013 177.013 176.563 0.450 RESID 23 (F): CA 59.019 59.019 58.839 0.180 RESID 23 (F): CB 38.771 38.771 37.506 1.265 RESID 24 (R): N 121.555 121.555 124.718 -3.163 RESID 24 (R): HA 3.868 3.868 4.110 -0.242 RESID 24 (R): C 176.567 176.567 176.604 -0.037 RESID 24 (R): CA 59.302 59.302 58.610 0.692 RESID 24 (R): CB 30.855 30.855 30.777 0.078 RESID 25 (D): N 116.629 116.629 118.659 -2.030 RESID 25 (D): HA 4.791 4.791 4.805 -0.014 RESID 25 (D): C 177.266 177.266 176.388 0.878 RESID 25 (D): CA 52.808 52.808 53.148 -0.340 RESID 25 (D): CB 41.962 41.962 41.740 0.222 RESID 26 (L): N 125.814 125.814 124.671 1.143 RESID 26 (L): HA 3.956 3.956 4.205 -0.249 RESID 26 (L): C 178.850 178.850 178.625 0.225 RESID 26 (L): CA 57.354 57.354 56.290 1.064 RESID 26 (L): CB 40.910 40.910 41.133 -0.223 RESID 27 (S): N 113.793 113.793 115.080 -1.287 RESID 27 (S): HA 4.454 4.454 4.302 0.152 RESID 27 (S): C 175.696 175.696 175.446 0.250 RESID 27 (S): CA 60.804 60.804 60.323 0.481 RESID 27 (S): CB 63.311 63.311 63.297 0.014 RESID 28 (K): N 120.122 120.122 119.604 0.518 RESID 28 (K): HA 4.621 4.621 4.381 0.240 RESID 28 (K): C 177.281 177.281 175.696 1.585 RESID 28 (K): CA 54.663 54.663 55.197 -0.534 RESID 28 (K): CB 33.076 33.076 32.652 0.424 RESID 29 (V): N 120.916 120.916 121.830 -0.914 RESID 29 (V): HA 3.873 3.873 3.659 0.214 RESID 29 (V): CA 63.625 63.625 62.404 1.221 RESID 29 (V): CB 32.440 32.440 30.913 1.526 RESID 30 (E): N 127.248 127.248 128.686 -1.438 RESID 30 (E): HA 4.394 4.394 4.312 0.082 RESID 30 (E): CA 54.427 54.427 55.318 -0.891 RESID 30 (E): CB 32.178 32.178 30.051 2.127 RESID 31 (F): N 126.351 126.351 125.914 0.437 RESID 31 (F): HA 4.476 4.476 4.482 -0.006 RESID 31 (F): CA 56.433 56.433 59.019 -2.586 RESID 31 (F): CB 35.635 35.635 38.495 -2.860 RESID 32 (V): N 128.354 128.354 124.002 4.352 RESID 32 (V): HA 3.867 3.867 3.913 -0.046 RESID 32 (V): CA 64.020 64.020 63.947 0.073 RESID 32 (V): CB 32.074 32.074 32.380 -0.306 RESID 33 (G): N 107.690 107.690 105.562 2.128 RESID 33 (G): CA 45.766 45.766 44.641 1.125 RESID 34 (A): N 120.706 120.706 122.175 -1.469 RESID 34 (A): HA 5.154 5.154 4.864 0.290 RESID 34 (A): CA 49.819 49.819 52.125 -2.306 RESID 34 (A): CB 21.862 21.862 21.213 0.649 RESID 35 (Y): N 115.457 115.457 122.215 -6.758 RESID 35 (Y): HA 4.943 4.943 4.839 0.104 RESID 35 (Y): CA 56.327 56.327 55.277 1.050 RESID 35 (Y): CB 42.558 42.558 39.560 2.998 RESID 36 (P): HA 4.660 4.660 4.435 0.225 RESID 36 (P): C 174.733 174.733 175.985 -1.252 RESID 36 (P): CA 63.939 63.939 63.899 0.040 RESID 36 (P): CB 32.367 32.367 32.464 -0.097 RESID 37 (S): N 109.883 109.883 111.349 -1.466 RESID 37 (S): HA 4.819 4.819 4.706 0.113 RESID 37 (S): C 173.943 173.943 174.308 -0.365 RESID 37 (S): CA 56.502 56.502 56.105 0.397 RESID 37 (S): CB 66.351 66.351 65.076 1.275 RESID 38 (Y): N 122.819 122.819 129.364 -6.545 RESID 38 (Y): HA 3.051 3.051 4.285 -1.234 RESID 38 (Y): C 177.295 177.295 176.507 0.788 RESID 38 (Y): CA 62.073 62.073 60.834 1.240 RESID 38 (Y): CB 37.664 37.664 38.478 -0.814 RESID 39 (D): N 116.964 116.964 117.852 -0.888 RESID 39 (D): HA 4.221 4.221 4.159 0.062 RESID 39 (D): C 179.740 179.740 178.087 1.653 RESID 39 (D): CA 57.754 57.754 57.106 0.648 RESID 39 (D): CB 40.895 40.895 40.851 0.044 RESID 40 (E): N 116.783 116.783 118.690 -1.907 RESID 40 (E): HA 3.969 3.969 3.991 -0.022 RESID 40 (E): C 178.947 178.947 178.329 0.618 RESID 40 (E): CA 59.212 59.212 58.478 0.734 RESID 40 (E): CB 30.282 30.282 29.064 1.218 RESID 41 (A): N 122.522 122.522 121.804 0.718 RESID 41 (A): HA 3.040 3.040 3.881 -0.841 RESID 41 (A): C 178.474 178.474 179.163 -0.689 RESID 41 (A): CA 54.115 54.115 54.614 -0.499 RESID 41 (A): CB 18.548 18.548 18.330 0.218 RESID 42 (H): N 118.486 118.486 117.838 0.648 RESID 42 (H): HA 3.850 3.850 4.124 -0.274 RESID 42 (H): C 177.400 177.400 177.124 0.276 RESID 42 (H): CA 60.187 60.187 58.552 1.635 RESID 42 (H): CB 29.999 29.999 29.750 0.249 RESID 43 (K): N 118.483 118.483 118.754 -0.271 RESID 43 (K): HA 3.855 3.855 4.082 -0.227 RESID 43 (K): CA 60.084 60.084 57.858 2.226 RESID 43 (K): CB 32.696 32.696 32.134 0.562 RESID 44 (A): N 121.891 121.891 122.223 -0.332 RESID 44 (A): HA 3.967 3.967 4.022 -0.055 RESID 44 (A): C 180.412 180.412 178.859 1.553 RESID 44 (A): CA 54.705 54.705 54.863 -0.158 RESID 44 (A): CB 19.059 19.059 17.895 1.164 RESID 45 (W): N 119.065 119.065 120.069 -1.004 RESID 45 (W): HA 3.434 3.434 4.321 -0.887 RESID 45 (W): C 176.748 176.748 177.673 -0.925 RESID 45 (W): CA 62.540 62.540 60.956 1.584 RESID 45 (W): CB 29.142 29.142 29.127 0.015 RESID 46 (K): N 119.011 119.011 119.267 -0.256 RESID 46 (K): HA 2.943 2.943 3.203 -0.260 RESID 46 (K): C 178.523 178.523 178.004 0.519 RESID 46 (K): CA 59.287 59.287 58.116 1.171 RESID 46 (K): CB 32.537 32.537 31.381 1.156 RESID 47 (A): N 118.189 118.189 122.657 -4.468 RESID 47 (A): HA 3.960 3.960 3.939 0.021 RESID 47 (A): C 180.604 180.604 179.910 0.694 RESID 47 (A): CA 54.203 54.203 55.217 -1.014 RESID 47 (A): CB 18.167 18.167 18.120 0.047 RESID 48 (K): N 116.778 116.778 117.875 -1.097 RESID 48 (K): HA 3.760 3.760 3.926 -0.166 RESID 48 (K): C 178.378 178.378 178.513 -0.135 RESID 48 (K): CA 55.937 55.937 58.022 -2.085 RESID 48 (K): CB 30.409 30.409 32.065 -1.656 RESID 49 (A): N 121.343 121.343 122.277 -0.934 RESID 49 (A): HA 3.760 3.760 4.003 -0.243 RESID 49 (A): C 180.075 180.075 178.891 1.184 RESID 49 (A): CA 54.077 54.077 54.649 -0.572 RESID 49 (A): CB 17.622 17.622 18.154 -0.532 RESID 50 (Q): N 114.507 114.507 116.240 -1.733 RESID 50 (Q): HA 4.119 4.119 3.986 0.133 RESID 50 (Q): C 176.838 176.838 178.665 -1.827 RESID 50 (Q): CA 56.643 56.643 57.955 -1.312 RESID 50 (Q): CB 28.810 28.810 28.826 -0.016 RESID 51 (A): N 121.078 121.078 121.456 -0.378 RESID 51 (A): HA 4.378 4.378 4.083 0.295 RESID 51 (A): C 178.394 178.394 178.585 -0.191 RESID 51 (A): CA 52.823 52.823 54.319 -1.496 RESID 51 (A): CB 19.355 19.355 18.700 0.655 RESID 52 (T): N 111.735 111.735 109.886 1.849 RESID 52 (T): HA 4.443 4.443 4.400 0.043 RESID 52 (T): C 175.345 175.345 175.743 -0.398 RESID 52 (T): CA 61.884 61.884 59.882 2.002 RESID 52 (T): CB 69.455 69.455 68.116 1.339 RESID 53 (V): N 120.702 120.702 116.725 3.977 RESID 53 (V): HA 4.135 4.135 3.812 0.323 RESID 53 (V): C 176.425 176.425 176.282 0.143 RESID 53 (V): CA 63.005 63.005 64.268 -1.263 RESID 53 (V): CB 32.723 32.723 31.752 0.971 RESID 54 (D): N 120.122 120.122 119.172 0.950 RESID 54 (D): HA 4.606 4.606 4.507 0.099 RESID 54 (D): C 176.471 176.471 176.378 0.093 RESID 54 (D): CA 54.740 54.740 56.055 -1.315 RESID 54 (D): CB 41.158 41.158 40.712 0.446 RESID 55 (N): N 117.542 117.542 119.380 -1.838 RESID 55 (N): HA 4.767 4.767 4.726 0.041 RESID 55 (N): C 175.457 175.457 174.915 0.542 RESID 55 (N): CA 53.082 53.082 53.326 -0.244 RESID 55 (N): CB 38.700 38.700 39.070 -0.370 RESID 56 (A): N 122.962 122.962 127.135 -4.173 RESID 56 (A): HA 4.307 4.307 4.004 0.303 RESID 56 (A): C 178.144 178.144 177.599 0.545 RESID 56 (A): CA 53.189 53.189 54.031 -0.842 RESID 56 (A): CB 19.270 19.270 19.087 0.183 RESID 57 (H): N 114.258 114.258 114.759 -0.501 RESID 57 (H): HA 4.718 4.718 4.754 -0.036 RESID 57 (H): C 174.283 174.283 174.063 0.220 RESID 57 (H): CA 55.538 55.538 54.153 1.385 RESID 57 (H): CB 29.348 29.348 30.832 -1.484 RESID 58 (A): N 122.364 122.364 123.638 -1.274 RESID 58 (A): HA 4.301 4.301 4.689 -0.388 RESID 58 (A): C 176.549 176.549 177.120 -0.571 RESID 58 (A): CA 52.249 52.249 51.781 0.468 RESID 58 (A): CB 19.898 19.898 18.735 1.163 RESID 59 (R): N 120.664 120.664 124.582 -3.918 RESID 59 (R): HA 4.577 4.577 4.550 0.027 RESID 59 (R): C 174.047 174.047 174.549 -0.502 RESID 59 (R): CA 53.959 53.959 54.246 -0.287 RESID 59 (R): CB 34.241 34.241 32.426 1.815 RESID 60 (Y): N 117.222 117.222 122.019 -4.797 RESID 60 (Y): HA 5.403 5.403 4.716 0.687 RESID 60 (Y): C 176.206 176.206 175.013 1.193 RESID 60 (Y): CA 57.256 57.256 57.386 -0.130 RESID 60 (Y): CB 42.214 42.214 37.591 4.623 RESID 61 (F): N 117.727 117.727 121.581 -3.854 RESID 61 (F): HA 5.294 5.294 4.938 0.356 RESID 61 (F): C 174.358 174.358 175.819 -1.461 RESID 61 (F): CA 57.123 57.123 57.227 -0.104 RESID 61 (F): CB 45.819 45.819 41.113 4.706 RESID 62 (I): N 118.711 118.711 117.736 0.975 RESID 62 (I): HA 5.114 5.114 4.831 0.283 RESID 62 (I): C 174.937 174.937 175.201 -0.264 RESID 62 (I): CA 60.625 60.625 60.476 0.149 RESID 62 (I): CB 41.174 41.174 41.299 -0.125 RESID 63 (I): N 125.236 125.236 123.256 1.980 RESID 63 (I): HA 4.732 4.732 4.484 0.248 RESID 63 (I): C 176.218 176.218 174.238 1.980 RESID 63 (I): CA 59.821 59.821 59.736 0.085 RESID 63 (I): CB 42.541 42.541 42.532 0.009 RESID 64 (H): N 127.707 127.707 122.063 5.644 RESID 64 (H): HA 4.553 4.553 3.969 0.584 RESID 64 (H): C 174.365 174.365 174.442 -0.077 RESID 64 (H): CA 53.539 53.539 55.640 -2.101 RESID 64 (H): CB 30.765 30.765 28.718 2.047 RESID 65 (A): N 131.873 131.873 127.847 4.026 RESID 65 (A): HA 4.555 4.555 4.676 -0.121 RESID 65 (A): C 174.433 174.433 175.611 -1.178 RESID 65 (A): CA 50.374 50.374 51.286 -0.912 RESID 65 (A): CB 18.767 18.767 20.036 -1.269 RESID 66 (H): N 120.753 120.753 119.682 1.071 RESID 66 (H): HA 4.171 4.171 4.693 -0.522 RESID 66 (H): C 175.249 175.249 175.124 0.125 RESID 66 (H): CA 57.499 57.499 57.150 0.349 RESID 66 (H): CB 30.570 30.570 31.109 -0.539 RESID 67 (K): N 117.601 117.601 122.112 -4.511 RESID 67 (K): HA 4.427 4.427 4.484 -0.057 RESID 67 (K): C 174.799 174.799 176.239 -1.440 RESID 67 (K): CA 55.068 55.068 55.111 -0.043 RESID 67 (K): CB 34.784 34.784 31.446 3.338 RESID 68 (L): N 127.238 127.238 124.932 2.306 RESID 68 (L): HA 4.447 4.447 4.395 0.052 RESID 68 (L): C 175.878 175.878 177.580 -1.702 RESID 68 (L): CA 54.463 54.463 54.125 0.338 RESID 68 (L): CB 41.572 41.572 42.343 -0.771 RESID 69 (L): N 123.968 123.968 124.099 -0.131 RESID 69 (L): HA 4.515 4.515 4.272 0.243 RESID 69 (L): C 176.630 176.630 176.308 0.322 RESID 69 (L): CA 55.204 55.204 54.639 0.565 RESID 69 (L): CB 42.232 42.232 41.551 0.681 RESID 70 (D): N 122.630 122.630 126.245 -3.615 RESID 70 (D): HA 5.237 5.237 4.970 0.267 RESID 70 (D): CA 49.989 49.989 51.146 -1.157 RESID 70 (D): CB 42.502 42.502 42.387 0.115 RESID 71 (P): HA 4.307 4.307 4.435 -0.128 RESID 71 (P): C 177.095 177.095 176.782 0.313 RESID 71 (P): CA 62.552 62.552 64.135 -1.583 RESID 71 (P): CB 30.961 30.961 31.890 -0.929 RESID 72 (S): N 114.226 114.226 111.911 2.315 RESID 72 (S): HA 4.455 4.455 4.359 0.096 RESID 72 (S): C 175.162 175.162 174.224 0.938 RESID 72 (S): CA 60.232 60.232 58.712 1.520 RESID 72 (S): CB 63.899 63.899 63.086 0.813 RESID 73 (E): N 121.971 121.971 122.945 -0.974 RESID 73 (E): HA 4.408 4.408 4.220 0.188 RESID 73 (E): C 176.312 176.312 176.783 -0.471 RESID 73 (E): CA 56.613 56.613 55.980 0.633 RESID 73 (E): CB 30.879 30.879 28.238 2.640 N HA C CA CB H RESID 3 (D): -4.408 -0.105 0.965 0.539 0.277 ----- RESID 4 (K): -5.029 -0.145 -0.489 -0.607 0.638 ----- RESID 5 (Q): -0.660 0.026 -1.284 -0.015 1.894 ----- RESID 6 (L): 4.474 0.518 0.399 -1.421 0.708 ----- RESID 7 (L): 0.540 -0.388 1.178 4.162 -1.667 ----- RESID 8 (H): 6.570 0.567 ----- 0.114 4.064 ----- RESID 9 (I): -0.049 0.828 ----- -1.976 3.267 ----- RESID 10 (V): 8.409 0.780 ----- 0.808 0.701 ----- RESID 11 (V): -5.346 1.175 ----- -2.224 0.173 ----- RESID 12 (G): -4.967 ----- ----- 3.120 ----- ----- RESID 13 (G): -1.894 ----- -1.089 -0.140 ----- ----- RESID 14 (E): -3.737 -0.134 1.480 0.143 0.890 ----- RESID 15 (L): -0.072 0.313 1.480 0.924 0.927 ----- RESID 16 (K): 2.202 0.208 ----- -1.917 1.780 ----- RESID 17 (D): 6.500 0.362 ----- 1.455 -2.442 ----- RESID 18 (V): 1.035 0.313 -1.479 -3.966 2.700 ----- RESID 19 (A): 0.516 -0.086 1.084 0.164 -0.141 ----- RESID 20 (G): 1.407 ----- -0.791 0.214 ----- ----- RESID 21 (V): -4.020 -0.123 0.277 0.900 0.379 ----- RESID 22 (E): 3.244 0.136 ----- 0.652 4.176 ----- RESID 23 (F): -1.560 0.253 0.450 0.180 1.265 ----- RESID 24 (R): -3.163 -0.242 -0.037 0.692 0.078 ----- RESID 25 (D): -2.030 -0.014 0.878 -0.340 0.222 ----- RESID 26 (L): 1.143 -0.249 0.225 1.064 -0.223 ----- RESID 27 (S): -1.287 0.152 0.250 0.481 0.014 ----- RESID 28 (K): 0.518 0.240 1.585 -0.534 0.424 ----- RESID 29 (V): -0.914 0.214 ----- 1.221 1.526 ----- RESID 30 (E): -1.438 0.082 ----- -0.891 2.127 ----- RESID 31 (F): 0.437 -0.006 ----- -2.586 -2.860 ----- RESID 32 (V): 4.352 -0.046 ----- 0.073 -0.306 ----- RESID 33 (G): 2.128 ----- ----- 1.125 ----- ----- RESID 34 (A): -1.469 0.290 ----- -2.306 0.649 ----- RESID 35 (Y): -6.758 0.104 ----- 1.050 2.998 ----- RESID 36 (P): ----- 0.225 -1.252 0.040 -0.097 ----- RESID 37 (S): -1.466 0.113 -0.365 0.397 1.275 ----- RESID 38 (Y): -6.545 -1.234 0.788 1.240 -0.814 ----- RESID 39 (D): -0.888 0.062 1.653 0.648 0.044 ----- RESID 40 (E): -1.907 -0.022 0.618 0.734 1.218 ----- RESID 41 (A): 0.718 -0.841 -0.689 -0.499 0.218 ----- RESID 42 (H): 0.648 -0.274 0.276 1.635 0.249 ----- RESID 43 (K): -0.271 -0.227 ----- 2.226 0.562 ----- RESID 44 (A): -0.332 -0.055 1.553 -0.158 1.164 ----- RESID 45 (W): -1.004 -0.887 -0.925 1.584 0.015 ----- RESID 46 (K): -0.256 -0.260 0.519 1.171 1.156 ----- RESID 47 (A): -4.468 0.021 0.694 -1.014 0.047 ----- RESID 48 (K): -1.097 -0.166 -0.135 -2.085 -1.656 ----- RESID 49 (A): -0.934 -0.243 1.184 -0.572 -0.532 ----- RESID 50 (Q): -1.733 0.133 -1.827 -1.312 -0.016 ----- RESID 51 (A): -0.378 0.295 -0.191 -1.496 0.655 ----- RESID 52 (T): 1.849 0.043 -0.398 2.002 1.339 ----- RESID 53 (V): 3.977 0.323 0.143 -1.263 0.971 ----- RESID 54 (D): 0.950 0.099 0.093 -1.315 0.446 ----- RESID 55 (N): -1.838 0.041 0.542 -0.244 -0.370 ----- RESID 56 (A): -4.173 0.303 0.545 -0.842 0.183 ----- RESID 57 (H): -0.501 -0.036 0.220 1.385 -1.484 ----- RESID 58 (A): -1.274 -0.388 -0.571 0.468 1.163 ----- RESID 59 (R): -3.918 0.027 -0.502 -0.287 1.815 ----- RESID 60 (Y): -4.797 0.687 1.193 -0.130 4.623 ----- RESID 61 (F): -3.854 0.356 -1.461 -0.104 4.706 ----- RESID 62 (I): 0.975 0.283 -0.264 0.149 -0.125 ----- RESID 63 (I): 1.980 0.248 1.980 0.085 0.009 ----- RESID 64 (H): 5.644 0.584 -0.077 -2.101 2.047 ----- RESID 65 (A): 4.026 -0.121 -1.178 -0.912 -1.269 ----- RESID 66 (H): 1.071 -0.522 0.125 0.349 -0.539 ----- RESID 67 (K): -4.511 -0.057 -1.440 -0.043 3.338 ----- RESID 68 (L): 2.306 0.052 -1.702 0.338 -0.771 ----- RESID 69 (L): -0.131 0.243 0.322 0.565 0.681 ----- RESID 70 (D): -3.615 0.267 ----- -1.157 0.115 ----- RESID 71 (P): ----- -0.128 0.313 -1.583 -0.929 ----- RESID 72 (S): 2.315 0.096 0.938 1.520 0.813 ----- RESID 73 (E): -0.974 0.188 -0.471 0.633 2.640 ----- DATA CS_STAT_INFO N RMS: 3.170 ppm Count: 69 Average Difference: 0.431 +/- 3.164 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 72 Average Difference: -0.043 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 55 Average Difference: -0.113 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 72 Average Difference: -0.012 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.662 ppm Count: 68 Average Difference: -0.692 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.388 0.148 RESID 2 (P): C 176.988 176.988 175.803 1.185 RESID 2 (P): CA 63.332 63.332 63.223 0.109 RESID 2 (P): CB 32.241 32.241 31.148 1.093 RESID 3 (D): N 120.121 120.121 125.036 -4.915 RESID 3 (D): HA 4.626 4.626 4.661 -0.035 RESID 3 (D): C 176.550 176.550 175.619 0.931 RESID 3 (D): CA 54.584 54.584 53.798 0.785 RESID 3 (D): CB 41.274 41.274 41.572 -0.298 RESID 4 (K): N 120.298 120.298 125.283 -4.985 RESID 4 (K): HA 4.451 4.451 4.733 -0.282 RESID 4 (K): C 176.439 176.439 177.114 -0.675 RESID 4 (K): CA 55.908 55.908 54.905 1.003 RESID 4 (K): CB 33.819 33.819 34.336 -0.516 RESID 5 (Q): N 122.085 122.085 121.761 0.324 RESID 5 (Q): HA 4.463 4.463 4.253 0.210 RESID 5 (Q): C 175.305 175.305 176.395 -1.090 RESID 5 (Q): CA 56.317 56.317 56.638 -0.321 RESID 5 (Q): CB 30.468 30.468 29.080 1.388 RESID 6 (L): N 127.607 127.607 120.289 7.318 RESID 6 (L): HA 4.773 4.773 4.405 0.368 RESID 6 (L): C 176.477 176.477 176.072 0.405 RESID 6 (L): CA 54.069 54.069 54.649 -0.580 RESID 6 (L): CB 42.540 42.540 42.917 -0.377 RESID 7 (L): N 124.306 124.306 121.271 3.035 RESID 7 (L): HA 4.587 4.587 4.819 -0.232 RESID 7 (L): C 176.499 176.499 175.348 1.151 RESID 7 (L): CA 57.062 57.062 53.544 3.518 RESID 7 (L): CB 42.566 42.566 43.023 -0.457 RESID 8 (H): N 124.882 124.882 119.824 5.058 RESID 8 (H): HA 5.791 5.791 5.018 0.773 RESID 8 (H): CA 55.301 55.301 55.137 0.164 RESID 8 (H): CB 33.539 33.539 28.839 4.700 RESID 9 (I): N 119.723 119.723 119.923 -0.200 RESID 9 (I): HA 5.559 5.559 4.284 1.275 RESID 9 (I): CA 59.010 59.010 61.646 -2.636 RESID 9 (I): CB 42.600 42.600 38.855 3.745 RESID 10 (V): N 124.236 124.236 117.802 6.434 RESID 10 (V): HA 5.581 5.581 4.731 0.850 RESID 10 (V): CA 61.294 61.294 60.701 0.593 RESID 10 (V): CB 34.158 34.158 32.252 1.906 RESID 11 (V): N 119.677 119.677 118.571 1.106 RESID 11 (V): HA 5.743 5.743 4.831 0.912 RESID 11 (V): CA 58.090 58.090 59.642 -1.552 RESID 11 (V): CB 36.591 36.591 34.889 1.702 RESID 12 (G): N 107.410 107.410 108.319 -0.909 RESID 12 (G): CA 46.567 46.567 44.521 2.046 RESID 13 (G): N 103.550 103.550 106.501 -2.951 RESID 13 (G): C 172.290 172.290 172.586 -0.296 RESID 13 (G): CA 45.021 45.021 44.249 0.772 RESID 14 (E): N 118.735 118.735 120.521 -1.786 RESID 14 (E): HA 4.607 4.607 4.554 0.053 RESID 14 (E): C 177.819 177.819 176.499 1.320 RESID 14 (E): CA 56.488 56.488 55.859 0.629 RESID 14 (E): CB 31.001 31.001 30.774 0.227 RESID 15 (L): N 125.767 125.767 124.586 1.181 RESID 15 (L): HA 4.872 4.872 4.739 0.133 RESID 15 (L): C 178.742 178.742 178.045 0.697 RESID 15 (L): CA 54.321 54.321 53.251 1.071 RESID 15 (L): CB 42.981 42.981 42.551 0.430 RESID 16 (K): N 120.328 120.328 118.874 1.454 RESID 16 (K): HA 4.157 4.157 4.185 -0.028 RESID 16 (K): CA 57.359 57.359 58.662 -1.303 RESID 16 (K): CB 34.874 34.874 33.160 1.714 RESID 17 (D): N 121.541 121.541 117.169 4.372 RESID 17 (D): HA 4.864 4.864 4.241 0.623 RESID 17 (D): CA 53.484 53.484 52.285 1.199 RESID 17 (D): CB 40.908 40.908 43.306 -2.398 RESID 18 (V): N 117.413 117.413 117.556 -0.143 RESID 18 (V): HA 4.333 4.333 3.922 0.411 RESID 18 (V): C 175.600 175.600 176.296 -0.696 RESID 18 (V): CA 61.089 61.089 64.510 -3.421 RESID 18 (V): CB 34.254 34.254 31.821 2.433 RESID 19 (A): N 122.852 122.852 119.814 3.038 RESID 19 (A): HA 4.393 4.393 4.622 -0.229 RESID 19 (A): C 178.737 178.737 178.421 0.316 RESID 19 (A): CA 52.941 52.941 52.151 0.791 RESID 19 (A): CB 18.997 18.997 20.203 -1.206 RESID 20 (G): N 107.686 107.686 108.507 -0.821 RESID 20 (G): C 173.316 173.316 174.190 -0.874 RESID 20 (G): CA 44.611 44.611 45.071 -0.460 RESID 21 (V): N 117.897 117.897 126.371 -8.474 RESID 21 (V): HA 3.950 3.950 3.873 0.077 RESID 21 (V): C 174.804 174.804 175.127 -0.323 RESID 21 (V): CA 62.027 62.027 62.821 -0.794 RESID 21 (V): CB 32.034 32.034 30.303 1.731 RESID 22 (E): N 124.637 124.637 124.762 -0.125 RESID 22 (E): HA 4.320 4.320 4.203 0.117 RESID 22 (E): CA 54.905 54.905 54.772 0.133 RESID 22 (E): CB 32.883 32.883 32.281 0.602 RESID 23 (F): N 124.102 124.102 123.001 1.101 RESID 23 (F): HA 4.695 4.695 4.545 0.150 RESID 23 (F): C 177.013 177.013 176.578 0.435 RESID 23 (F): CA 59.019 59.019 58.310 0.709 RESID 23 (F): CB 38.771 38.771 38.780 -0.009 RESID 24 (R): N 121.555 121.555 124.004 -2.449 RESID 24 (R): HA 3.868 3.868 4.167 -0.299 RESID 24 (R): C 176.567 176.567 176.641 -0.074 RESID 24 (R): CA 59.302 59.302 58.440 0.862 RESID 24 (R): CB 30.855 30.855 31.149 -0.294 RESID 25 (D): N 116.629 116.629 118.482 -1.853 RESID 25 (D): HA 4.791 4.791 4.846 -0.055 RESID 25 (D): C 177.266 177.266 176.338 0.928 RESID 25 (D): CA 52.808 52.808 53.455 -0.646 RESID 25 (D): CB 41.962 41.962 43.407 -1.444 RESID 26 (L): N 125.814 125.814 123.346 2.468 RESID 26 (L): HA 3.956 3.956 4.210 -0.254 RESID 26 (L): C 178.850 178.850 177.488 1.362 RESID 26 (L): CA 57.354 57.354 56.456 0.898 RESID 26 (L): CB 40.910 40.910 41.284 -0.374 RESID 27 (S): N 113.793 113.793 112.644 1.149 RESID 27 (S): HA 4.454 4.454 4.427 0.027 RESID 27 (S): C 175.696 175.696 175.016 0.680 RESID 27 (S): CA 60.804 60.804 58.966 1.838 RESID 27 (S): CB 63.311 63.311 63.207 0.104 RESID 28 (K): N 120.122 120.122 121.200 -1.078 RESID 28 (K): HA 4.621 4.621 4.386 0.235 RESID 28 (K): C 177.281 177.281 176.040 1.241 RESID 28 (K): CA 54.663 54.663 55.682 -1.019 RESID 28 (K): CB 33.076 33.076 33.213 -0.137 RESID 29 (V): N 120.916 120.916 117.940 2.976 RESID 29 (V): HA 3.873 3.873 3.747 0.126 RESID 29 (V): CA 63.625 63.625 60.806 2.819 RESID 29 (V): CB 32.440 32.440 29.081 3.359 RESID 30 (E): N 127.248 127.248 126.274 0.974 RESID 30 (E): HA 4.394 4.394 4.125 0.269 RESID 30 (E): CA 54.427 54.427 55.436 -1.009 RESID 30 (E): CB 32.178 32.178 29.865 2.313 RESID 31 (F): N 126.351 126.351 125.770 0.581 RESID 31 (F): HA 4.476 4.476 4.479 -0.003 RESID 31 (F): CA 56.433 56.433 58.462 -2.029 RESID 31 (F): CB 35.635 35.635 38.231 -2.596 RESID 32 (V): N 128.354 128.354 123.645 4.709 RESID 32 (V): HA 3.867 3.867 3.810 0.057 RESID 32 (V): CA 64.020 64.020 64.058 -0.038 RESID 32 (V): CB 32.074 32.074 32.221 -0.147 RESID 33 (G): N 107.690 107.690 105.477 2.213 RESID 33 (G): CA 45.766 45.766 44.555 1.211 RESID 34 (A): N 120.706 120.706 121.336 -0.630 RESID 34 (A): HA 5.154 5.154 4.682 0.472 RESID 34 (A): CA 49.819 49.819 51.711 -1.892 RESID 34 (A): CB 21.862 21.862 20.963 0.899 RESID 35 (Y): N 115.457 115.457 118.774 -3.317 RESID 35 (Y): HA 4.943 4.943 4.777 0.166 RESID 35 (Y): CA 56.327 56.327 56.305 0.022 RESID 35 (Y): CB 42.558 42.558 40.425 2.133 RESID 36 (P): HA 4.660 4.660 4.506 0.154 RESID 36 (P): C 174.733 174.733 175.864 -1.131 RESID 36 (P): CA 63.939 63.939 63.480 0.459 RESID 36 (P): CB 32.367 32.367 32.389 -0.022 RESID 37 (S): N 109.883 109.883 111.627 -1.744 RESID 37 (S): HA 4.819 4.819 4.638 0.181 RESID 37 (S): C 173.943 173.943 174.239 -0.296 RESID 37 (S): CA 56.502 56.502 56.370 0.132 RESID 37 (S): CB 66.351 66.351 64.934 1.417 RESID 38 (Y): N 122.819 122.819 127.436 -4.617 RESID 38 (Y): HA 3.051 3.051 4.273 -1.222 RESID 38 (Y): C 177.295 177.295 176.680 0.615 RESID 38 (Y): CA 62.073 62.073 61.312 0.761 RESID 38 (Y): CB 37.664 37.664 38.654 -0.990 RESID 39 (D): N 116.964 116.964 118.919 -1.955 RESID 39 (D): HA 4.221 4.221 4.230 -0.009 RESID 39 (D): C 179.740 179.740 178.410 1.330 RESID 39 (D): CA 57.754 57.754 57.782 -0.028 RESID 39 (D): CB 40.895 40.895 40.602 0.293 RESID 40 (E): N 116.783 116.783 118.208 -1.425 RESID 40 (E): HA 3.969 3.969 3.909 0.060 RESID 40 (E): C 178.947 178.947 178.377 0.570 RESID 40 (E): CA 59.212 59.212 58.981 0.231 RESID 40 (E): CB 30.282 30.282 29.001 1.281 RESID 41 (A): N 122.522 122.522 121.487 1.035 RESID 41 (A): HA 3.040 3.040 4.167 -1.127 RESID 41 (A): C 178.474 178.474 179.263 -0.789 RESID 41 (A): CA 54.115 54.115 54.794 -0.679 RESID 41 (A): CB 18.548 18.548 18.363 0.185 RESID 42 (H): N 118.486 118.486 117.897 0.589 RESID 42 (H): HA 3.850 3.850 4.112 -0.262 RESID 42 (H): C 177.400 177.400 177.108 0.292 RESID 42 (H): CA 60.187 60.187 58.808 1.379 RESID 42 (H): CB 29.999 29.999 29.729 0.270 RESID 43 (K): N 118.483 118.483 119.004 -0.521 RESID 43 (K): HA 3.855 3.855 4.011 -0.156 RESID 43 (K): CA 60.084 60.084 57.739 2.345 RESID 43 (K): CB 32.696 32.696 32.039 0.657 RESID 44 (A): N 121.891 121.891 122.348 -0.457 RESID 44 (A): HA 3.967 3.967 4.015 -0.048 RESID 44 (A): C 180.412 180.412 178.729 1.683 RESID 44 (A): CA 54.705 54.705 54.963 -0.258 RESID 44 (A): CB 19.059 19.059 18.065 0.994 RESID 45 (W): N 119.065 119.065 120.025 -0.960 RESID 45 (W): HA 3.434 3.434 4.250 -0.816 RESID 45 (W): C 176.748 176.748 177.608 -0.860 RESID 45 (W): CA 62.540 62.540 61.327 1.213 RESID 45 (W): CB 29.142 29.142 28.997 0.145 RESID 46 (K): N 119.011 119.011 118.809 0.202 RESID 46 (K): HA 2.943 2.943 3.078 -0.135 RESID 46 (K): C 178.523 178.523 178.170 0.353 RESID 46 (K): CA 59.287 59.287 58.122 1.165 RESID 46 (K): CB 32.537 32.537 31.241 1.296 RESID 47 (A): N 118.189 118.189 122.553 -4.364 RESID 47 (A): HA 3.960 3.960 3.932 0.028 RESID 47 (A): C 180.604 180.604 179.829 0.775 RESID 47 (A): CA 54.203 54.203 55.161 -0.958 RESID 47 (A): CB 18.167 18.167 18.146 0.021 RESID 48 (K): N 116.778 116.778 117.890 -1.112 RESID 48 (K): HA 3.760 3.760 3.886 -0.126 RESID 48 (K): C 178.378 178.378 178.613 -0.235 RESID 48 (K): CA 55.937 55.937 58.132 -2.195 RESID 48 (K): CB 30.409 30.409 31.892 -1.483 RESID 49 (A): N 121.343 121.343 121.591 -0.248 RESID 49 (A): HA 3.760 3.760 4.108 -0.348 RESID 49 (A): C 180.075 180.075 178.819 1.256 RESID 49 (A): CA 54.077 54.077 54.621 -0.544 RESID 49 (A): CB 17.622 17.622 18.270 -0.648 RESID 50 (Q): N 114.507 114.507 115.737 -1.230 RESID 50 (Q): HA 4.119 4.119 4.187 -0.068 RESID 50 (Q): C 176.838 176.838 177.674 -0.836 RESID 50 (Q): CA 56.643 56.643 57.041 -0.398 RESID 50 (Q): CB 28.810 28.810 29.141 -0.331 RESID 51 (A): N 121.078 121.078 122.049 -0.971 RESID 51 (A): HA 4.378 4.378 4.317 0.061 RESID 51 (A): C 178.394 178.394 178.626 -0.232 RESID 51 (A): CA 52.823 52.823 54.052 -1.229 RESID 51 (A): CB 19.355 19.355 19.090 0.265 RESID 52 (T): N 111.735 111.735 112.149 -0.414 RESID 52 (T): HA 4.443 4.443 4.413 0.030 RESID 52 (T): C 175.345 175.345 175.608 -0.263 RESID 52 (T): CA 61.884 61.884 60.915 0.969 RESID 52 (T): CB 69.455 69.455 68.279 1.176 RESID 53 (V): N 120.702 120.702 116.611 4.091 RESID 53 (V): HA 4.135 4.135 3.866 0.269 RESID 53 (V): C 176.425 176.425 176.459 -0.034 RESID 53 (V): CA 63.005 63.005 64.093 -1.088 RESID 53 (V): CB 32.723 32.723 31.671 1.052 RESID 54 (D): N 120.122 120.122 119.990 0.132 RESID 54 (D): HA 4.606 4.606 4.477 0.129 RESID 54 (D): C 176.471 176.471 176.602 -0.131 RESID 54 (D): CA 54.740 54.740 55.717 -0.976 RESID 54 (D): CB 41.158 41.158 41.116 0.042 RESID 55 (N): N 117.542 117.542 118.062 -0.520 RESID 55 (N): HA 4.767 4.767 4.556 0.211 RESID 55 (N): C 175.457 175.457 174.885 0.572 RESID 55 (N): CA 53.082 53.082 54.083 -1.001 RESID 55 (N): CB 38.700 38.700 39.439 -0.739 RESID 56 (A): N 122.962 122.962 124.358 -1.396 RESID 56 (A): HA 4.307 4.307 4.139 0.168 RESID 56 (A): C 178.144 178.144 177.814 0.330 RESID 56 (A): CA 53.189 53.189 53.701 -0.512 RESID 56 (A): CB 19.270 19.270 19.300 -0.030 RESID 57 (H): N 114.258 114.258 115.425 -1.167 RESID 57 (H): HA 4.718 4.718 4.796 -0.078 RESID 57 (H): C 174.283 174.283 174.323 -0.040 RESID 57 (H): CA 55.538 55.538 53.511 2.027 RESID 57 (H): CB 29.348 29.348 30.449 -1.101 RESID 58 (A): N 122.364 122.364 124.531 -2.167 RESID 58 (A): HA 4.301 4.301 4.340 -0.039 RESID 58 (A): C 176.549 176.549 176.809 -0.260 RESID 58 (A): CA 52.249 52.249 52.222 0.027 RESID 58 (A): CB 19.898 19.898 18.299 1.599 RESID 59 (R): N 120.664 120.664 126.005 -5.341 RESID 59 (R): HA 4.577 4.577 4.473 0.104 RESID 59 (R): C 174.047 174.047 174.522 -0.475 RESID 59 (R): CA 53.959 53.959 54.410 -0.451 RESID 59 (R): CB 34.241 34.241 31.214 3.027 RESID 60 (Y): N 117.222 117.222 125.634 -8.412 RESID 60 (Y): HA 5.403 5.403 4.585 0.818 RESID 60 (Y): C 176.206 176.206 175.096 1.110 RESID 60 (Y): CA 57.256 57.256 58.521 -1.265 RESID 60 (Y): CB 42.214 42.214 38.142 4.072 RESID 61 (F): N 117.727 117.727 122.534 -4.807 RESID 61 (F): HA 5.294 5.294 4.953 0.341 RESID 61 (F): C 174.358 174.358 175.744 -1.386 RESID 61 (F): CA 57.123 57.123 57.236 -0.113 RESID 61 (F): CB 45.819 45.819 41.741 4.078 RESID 62 (I): N 118.711 118.711 117.443 1.268 RESID 62 (I): HA 5.114 5.114 4.583 0.531 RESID 62 (I): C 174.937 174.937 174.744 0.193 RESID 62 (I): CA 60.625 60.625 60.409 0.216 RESID 62 (I): CB 41.174 41.174 41.780 -0.606 RESID 63 (I): N 125.236 125.236 123.812 1.424 RESID 63 (I): HA 4.732 4.732 4.420 0.312 RESID 63 (I): C 176.218 176.218 174.019 2.199 RESID 63 (I): CA 59.821 59.821 59.379 0.442 RESID 63 (I): CB 42.541 42.541 42.770 -0.230 RESID 64 (H): N 127.707 127.707 123.598 4.109 RESID 64 (H): HA 4.553 4.553 4.576 -0.023 RESID 64 (H): C 174.365 174.365 174.414 -0.049 RESID 64 (H): CA 53.539 53.539 55.186 -1.647 RESID 64 (H): CB 30.765 30.765 28.782 1.983 RESID 65 (A): N 131.873 131.873 128.161 3.712 RESID 65 (A): HA 4.555 4.555 4.379 0.176 RESID 65 (A): C 174.433 174.433 177.398 -2.965 RESID 65 (A): CA 50.374 50.374 52.766 -2.392 RESID 65 (A): CB 18.767 18.767 19.598 -0.831 RESID 66 (H): N 120.753 120.753 118.213 2.540 RESID 66 (H): HA 4.171 4.171 4.476 -0.305 RESID 66 (H): C 175.249 175.249 175.026 0.223 RESID 66 (H): CA 57.499 57.499 57.863 -0.364 RESID 66 (H): CB 30.570 30.570 30.300 0.270 RESID 67 (K): N 117.601 117.601 120.088 -2.487 RESID 67 (K): HA 4.427 4.427 4.571 -0.144 RESID 67 (K): C 174.799 174.799 174.962 -0.163 RESID 67 (K): CA 55.068 55.068 55.471 -0.403 RESID 67 (K): CB 34.784 34.784 33.520 1.264 RESID 68 (L): N 127.238 127.238 125.823 1.415 RESID 68 (L): HA 4.447 4.447 4.644 -0.197 RESID 68 (L): C 175.878 175.878 176.562 -0.684 RESID 68 (L): CA 54.463 54.463 53.653 0.811 RESID 68 (L): CB 41.572 41.572 43.675 -2.103 RESID 69 (L): N 123.968 123.968 124.905 -0.937 RESID 69 (L): HA 4.515 4.515 4.437 0.078 RESID 69 (L): C 176.630 176.630 176.377 0.253 RESID 69 (L): CA 55.204 55.204 55.643 -0.439 RESID 69 (L): CB 42.232 42.232 42.379 -0.147 RESID 70 (D): N 122.630 122.630 122.720 -0.090 RESID 70 (D): HA 5.237 5.237 4.754 0.483 RESID 70 (D): CA 49.989 49.989 52.738 -2.749 RESID 70 (D): CB 42.502 42.502 41.491 1.011 RESID 71 (P): HA 4.307 4.307 4.670 -0.363 RESID 71 (P): C 177.095 177.095 176.838 0.257 RESID 71 (P): CA 62.552 62.552 63.613 -1.061 RESID 71 (P): CB 30.961 30.961 32.388 -1.427 RESID 72 (S): N 114.226 114.226 115.224 -0.998 RESID 72 (S): HA 4.455 4.455 4.356 0.099 RESID 72 (S): C 175.162 175.162 175.862 -0.700 RESID 72 (S): CA 60.232 60.232 60.168 0.064 RESID 72 (S): CB 63.899 63.899 63.994 -0.095 RESID 73 (E): N 121.971 121.971 120.219 1.752 RESID 73 (E): HA 4.408 4.408 4.480 -0.072 RESID 73 (E): C 176.312 176.312 176.961 -0.649 RESID 73 (E): CA 56.613 56.613 56.335 0.278 RESID 73 (E): CB 30.879 30.879 30.578 0.301 N HA C CA CB H RESID 3 (D): -4.915 -0.035 0.931 0.785 -0.298 ----- RESID 4 (K): -4.985 -0.282 -0.675 1.003 -0.516 ----- RESID 5 (Q): 0.324 0.210 -1.090 -0.321 1.388 ----- RESID 6 (L): 7.318 0.368 0.405 -0.580 -0.377 ----- RESID 7 (L): 3.035 -0.232 1.151 3.518 -0.457 ----- RESID 8 (H): 5.058 0.773 ----- 0.164 4.700 ----- RESID 9 (I): -0.200 1.275 ----- -2.636 3.745 ----- RESID 10 (V): 6.434 0.850 ----- 0.593 1.906 ----- RESID 11 (V): 1.106 0.912 ----- -1.552 1.702 ----- RESID 12 (G): -0.909 ----- ----- 2.046 ----- ----- RESID 13 (G): -2.951 ----- -0.296 0.772 ----- ----- RESID 14 (E): -1.786 0.053 1.320 0.629 0.227 ----- RESID 15 (L): 1.181 0.133 0.697 1.071 0.430 ----- RESID 16 (K): 1.454 -0.028 ----- -1.303 1.714 ----- RESID 17 (D): 4.372 0.623 ----- 1.199 -2.398 ----- RESID 18 (V): -0.143 0.411 -0.696 -3.421 2.433 ----- RESID 19 (A): 3.038 -0.229 0.316 0.791 -1.206 ----- RESID 20 (G): -0.821 ----- -0.874 -0.460 ----- ----- RESID 21 (V): -8.474 0.077 -0.323 -0.794 1.731 ----- RESID 22 (E): -0.125 0.117 ----- 0.133 0.602 ----- RESID 23 (F): 1.101 0.150 0.435 0.709 -0.009 ----- RESID 24 (R): -2.449 -0.299 -0.074 0.862 -0.294 ----- RESID 25 (D): -1.853 -0.055 0.928 -0.646 -1.444 ----- RESID 26 (L): 2.468 -0.254 1.362 0.898 -0.374 ----- RESID 27 (S): 1.149 0.027 0.680 1.838 0.104 ----- RESID 28 (K): -1.078 0.235 1.241 -1.019 -0.137 ----- RESID 29 (V): 2.976 0.126 ----- 2.819 3.359 ----- RESID 30 (E): 0.974 0.269 ----- -1.009 2.313 ----- RESID 31 (F): 0.581 -0.003 ----- -2.029 -2.596 ----- RESID 32 (V): 4.709 0.057 ----- -0.038 -0.147 ----- RESID 33 (G): 2.213 ----- ----- 1.211 ----- ----- RESID 34 (A): -0.630 0.472 ----- -1.892 0.899 ----- RESID 35 (Y): -3.317 0.166 ----- 0.022 2.133 ----- RESID 36 (P): ----- 0.154 -1.131 0.459 -0.022 ----- RESID 37 (S): -1.744 0.181 -0.296 0.132 1.417 ----- RESID 38 (Y): -4.617 -1.222 0.615 0.761 -0.990 ----- RESID 39 (D): -1.955 -0.009 1.330 -0.028 0.293 ----- RESID 40 (E): -1.425 0.060 0.570 0.231 1.281 ----- RESID 41 (A): 1.035 -1.127 -0.789 -0.679 0.185 ----- RESID 42 (H): 0.589 -0.262 0.292 1.379 0.270 ----- RESID 43 (K): -0.521 -0.156 ----- 2.345 0.657 ----- RESID 44 (A): -0.457 -0.048 1.683 -0.258 0.994 ----- RESID 45 (W): -0.960 -0.816 -0.860 1.213 0.145 ----- RESID 46 (K): 0.202 -0.135 0.353 1.165 1.296 ----- RESID 47 (A): -4.364 0.028 0.775 -0.958 0.021 ----- RESID 48 (K): -1.112 -0.126 -0.235 -2.195 -1.483 ----- RESID 49 (A): -0.248 -0.348 1.256 -0.544 -0.648 ----- RESID 50 (Q): -1.230 -0.068 -0.836 -0.398 -0.331 ----- RESID 51 (A): -0.971 0.061 -0.232 -1.229 0.265 ----- RESID 52 (T): -0.414 0.030 -0.263 0.969 1.176 ----- RESID 53 (V): 4.091 0.269 -0.034 -1.088 1.052 ----- RESID 54 (D): 0.132 0.129 -0.131 -0.976 0.042 ----- RESID 55 (N): -0.520 0.211 0.572 -1.001 -0.739 ----- RESID 56 (A): -1.396 0.168 0.330 -0.512 -0.030 ----- RESID 57 (H): -1.167 -0.078 -0.040 2.027 -1.101 ----- RESID 58 (A): -2.167 -0.039 -0.260 0.027 1.599 ----- RESID 59 (R): -5.341 0.104 -0.475 -0.451 3.027 ----- RESID 60 (Y): -8.412 0.818 1.110 -1.265 4.072 ----- RESID 61 (F): -4.807 0.341 -1.386 -0.113 4.078 ----- RESID 62 (I): 1.268 0.531 0.193 0.216 -0.606 ----- RESID 63 (I): 1.424 0.312 2.199 0.442 -0.230 ----- RESID 64 (H): 4.109 -0.023 -0.049 -1.647 1.983 ----- RESID 65 (A): 3.712 0.176 -2.965 -2.392 -0.831 ----- RESID 66 (H): 2.540 -0.305 0.223 -0.364 0.270 ----- RESID 67 (K): -2.487 -0.144 -0.163 -0.403 1.264 ----- RESID 68 (L): 1.415 -0.197 -0.684 0.811 -2.103 ----- RESID 69 (L): -0.937 0.078 0.253 -0.439 -0.147 ----- RESID 70 (D): -0.090 0.483 ----- -2.749 1.011 ----- RESID 71 (P): ----- -0.363 0.257 -1.061 -1.427 ----- RESID 72 (S): -0.998 0.099 -0.700 0.064 -0.095 ----- RESID 73 (E): 1.752 -0.072 -0.649 0.278 0.301 ----- DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 69 Average Difference: 0.163 +/- 3.021 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 72 Average Difference: -0.066 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 55 Average Difference: -0.117 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 72 Average Difference: 0.066 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 1.588 ppm Count: 68 Average Difference: -0.532 +/- 1.507 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.509 0.027 RESID 2 (P): C 176.988 176.988 176.407 0.581 RESID 2 (P): CA 63.332 63.332 62.454 0.878 RESID 2 (P): CB 32.241 32.241 32.477 -0.235 RESID 3 (D): N 120.121 120.121 118.276 1.845 RESID 3 (D): HA 4.626 4.626 4.472 0.154 RESID 3 (D): C 176.550 176.550 176.595 -0.045 RESID 3 (D): CA 54.584 54.584 55.143 -0.559 RESID 3 (D): CB 41.274 41.274 41.115 0.159 RESID 4 (K): N 120.298 120.298 121.441 -1.143 RESID 4 (K): HA 4.451 4.451 4.320 0.131 RESID 4 (K): C 176.439 176.439 176.629 -0.190 RESID 4 (K): CA 55.908 55.908 55.734 0.174 RESID 4 (K): CB 33.819 33.819 31.990 1.829 RESID 5 (Q): N 122.085 122.085 123.243 -1.158 RESID 5 (Q): HA 4.463 4.463 4.165 0.298 RESID 5 (Q): C 175.305 175.305 176.380 -1.075 RESID 5 (Q): CA 56.317 56.317 56.011 0.306 RESID 5 (Q): CB 30.468 30.468 28.516 1.952 RESID 6 (L): N 127.607 127.607 122.685 4.922 RESID 6 (L): HA 4.773 4.773 4.332 0.441 RESID 6 (L): C 176.477 176.477 175.463 1.014 RESID 6 (L): CA 54.069 54.069 55.234 -1.165 RESID 6 (L): CB 42.540 42.540 41.338 1.202 RESID 7 (L): N 124.306 124.306 122.565 1.741 RESID 7 (L): HA 4.587 4.587 4.913 -0.326 RESID 7 (L): C 176.499 176.499 175.532 0.967 RESID 7 (L): CA 57.062 57.062 52.635 4.427 RESID 7 (L): CB 42.566 42.566 43.602 -1.036 RESID 8 (H): N 124.882 124.882 118.720 6.162 RESID 8 (H): HA 5.791 5.791 5.093 0.698 RESID 8 (H): CA 55.301 55.301 54.810 0.491 RESID 8 (H): CB 33.539 33.539 29.905 3.634 RESID 9 (I): N 119.723 119.723 120.008 -0.285 RESID 9 (I): HA 5.559 5.559 4.325 1.234 RESID 9 (I): CA 59.010 59.010 61.291 -2.281 RESID 9 (I): CB 42.600 42.600 39.069 3.531 RESID 10 (V): N 124.236 124.236 116.559 7.677 RESID 10 (V): HA 5.581 5.581 4.801 0.780 RESID 10 (V): CA 61.294 61.294 59.995 1.299 RESID 10 (V): CB 34.158 34.158 32.564 1.594 RESID 11 (V): N 119.677 119.677 125.473 -5.796 RESID 11 (V): HA 5.743 5.743 4.760 0.983 RESID 11 (V): CA 58.090 58.090 60.488 -2.398 RESID 11 (V): CB 36.591 36.591 35.610 0.981 RESID 12 (G): N 107.410 107.410 112.737 -5.327 RESID 12 (G): CA 46.567 46.567 44.428 2.139 RESID 13 (G): N 103.550 103.550 107.268 -3.718 RESID 13 (G): C 172.290 172.290 172.882 -0.592 RESID 13 (G): CA 45.021 45.021 44.093 0.928 RESID 14 (E): N 118.735 118.735 120.839 -2.104 RESID 14 (E): HA 4.607 4.607 4.407 0.200 RESID 14 (E): C 177.819 177.819 175.761 2.058 RESID 14 (E): CA 56.488 56.488 56.940 -0.452 RESID 14 (E): CB 31.001 31.001 30.617 0.384 RESID 15 (L): N 125.767 125.767 123.981 1.786 RESID 15 (L): HA 4.872 4.872 4.974 -0.102 RESID 15 (L): C 178.742 178.742 177.789 0.953 RESID 15 (L): CA 54.321 54.321 53.454 0.867 RESID 15 (L): CB 42.981 42.981 44.267 -1.286 RESID 16 (K): N 120.328 120.328 119.689 0.639 RESID 16 (K): HA 4.157 4.157 4.347 -0.190 RESID 16 (K): CA 57.359 57.359 58.534 -1.175 RESID 16 (K): CB 34.874 34.874 33.251 1.623 RESID 17 (D): N 121.541 121.541 116.199 5.342 RESID 17 (D): HA 4.864 4.864 4.663 0.201 RESID 17 (D): CA 53.484 53.484 53.026 0.458 RESID 17 (D): CB 40.908 40.908 43.635 -2.727 RESID 18 (V): N 117.413 117.413 116.015 1.398 RESID 18 (V): HA 4.333 4.333 3.938 0.395 RESID 18 (V): C 175.600 175.600 177.324 -1.724 RESID 18 (V): CA 61.089 61.089 64.646 -3.557 RESID 18 (V): CB 34.254 34.254 32.064 2.190 RESID 19 (A): N 122.852 122.852 122.064 0.788 RESID 19 (A): HA 4.393 4.393 4.448 -0.055 RESID 19 (A): C 178.737 178.737 178.200 0.537 RESID 19 (A): CA 52.941 52.941 52.759 0.182 RESID 19 (A): CB 18.997 18.997 19.333 -0.336 RESID 20 (G): N 107.686 107.686 107.109 0.577 RESID 20 (G): C 173.316 173.316 174.379 -1.063 RESID 20 (G): CA 44.611 44.611 44.837 -0.226 RESID 21 (V): N 117.897 117.897 122.593 -4.696 RESID 21 (V): HA 3.950 3.950 3.754 0.196 RESID 21 (V): C 174.804 174.804 175.638 -0.834 RESID 21 (V): CA 62.027 62.027 62.316 -0.290 RESID 21 (V): CB 32.034 32.034 31.712 0.323 RESID 22 (E): N 124.637 124.637 121.132 3.505 RESID 22 (E): HA 4.320 4.320 4.216 0.104 RESID 22 (E): CA 54.905 54.905 55.165 -0.260 RESID 22 (E): CB 32.883 32.883 28.967 3.916 RESID 23 (F): N 124.102 124.102 125.147 -1.045 RESID 23 (F): HA 4.695 4.695 4.466 0.229 RESID 23 (F): C 177.013 177.013 177.069 -0.056 RESID 23 (F): CA 59.019 59.019 58.147 0.872 RESID 23 (F): CB 38.771 38.771 38.487 0.284 RESID 24 (R): N 121.555 121.555 123.970 -2.415 RESID 24 (R): HA 3.868 3.868 3.965 -0.097 RESID 24 (R): C 176.567 176.567 175.603 0.964 RESID 24 (R): CA 59.302 59.302 58.895 0.407 RESID 24 (R): CB 30.855 30.855 30.968 -0.113 RESID 25 (D): N 116.629 116.629 113.683 2.946 RESID 25 (D): HA 4.791 4.791 4.750 0.041 RESID 25 (D): C 177.266 177.266 175.483 1.783 RESID 25 (D): CA 52.808 52.808 53.684 -0.876 RESID 25 (D): CB 41.962 41.962 43.036 -1.074 RESID 26 (L): N 125.814 125.814 124.628 1.186 RESID 26 (L): HA 3.956 3.956 4.455 -0.499 RESID 26 (L): C 178.850 178.850 177.058 1.792 RESID 26 (L): CA 57.354 57.354 55.653 1.701 RESID 26 (L): CB 40.910 40.910 40.617 0.293 RESID 27 (S): N 113.793 113.793 114.324 -0.531 RESID 27 (S): HA 4.454 4.454 4.531 -0.077 RESID 27 (S): C 175.696 175.696 175.598 0.098 RESID 27 (S): CA 60.804 60.804 58.393 2.411 RESID 27 (S): CB 63.311 63.311 63.767 -0.456 RESID 28 (K): N 120.122 120.122 121.090 -0.968 RESID 28 (K): HA 4.621 4.621 4.319 0.302 RESID 28 (K): C 177.281 177.281 176.699 0.582 RESID 28 (K): CA 54.663 54.663 55.881 -1.218 RESID 28 (K): CB 33.076 33.076 32.720 0.356 RESID 29 (V): N 120.916 120.916 117.821 3.095 RESID 29 (V): HA 3.873 3.873 3.719 0.154 RESID 29 (V): CA 63.625 63.625 62.053 1.572 RESID 29 (V): CB 32.440 32.440 30.538 1.901 RESID 30 (E): N 127.248 127.248 127.949 -0.701 RESID 30 (E): HA 4.394 4.394 4.425 -0.031 RESID 30 (E): CA 54.427 54.427 55.053 -0.626 RESID 30 (E): CB 32.178 32.178 30.418 1.760 RESID 31 (F): N 126.351 126.351 126.974 -0.623 RESID 31 (F): HA 4.476 4.476 4.454 0.022 RESID 31 (F): CA 56.433 56.433 59.115 -2.682 RESID 31 (F): CB 35.635 35.635 38.063 -2.428 RESID 32 (V): N 128.354 128.354 123.509 4.845 RESID 32 (V): HA 3.867 3.867 3.770 0.097 RESID 32 (V): CA 64.020 64.020 63.942 0.078 RESID 32 (V): CB 32.074 32.074 32.068 0.006 RESID 33 (G): N 107.690 107.690 105.622 2.068 RESID 33 (G): CA 45.766 45.766 44.607 1.159 RESID 34 (A): N 120.706 120.706 122.200 -1.494 RESID 34 (A): HA 5.154 5.154 4.806 0.348 RESID 34 (A): CA 49.819 49.819 52.082 -2.263 RESID 34 (A): CB 21.862 21.862 21.295 0.567 RESID 35 (Y): N 115.457 115.457 119.800 -4.343 RESID 35 (Y): HA 4.943 4.943 4.856 0.087 RESID 35 (Y): CA 56.327 56.327 55.608 0.719 RESID 35 (Y): CB 42.558 42.558 41.001 1.557 RESID 36 (P): HA 4.660 4.660 4.564 0.096 RESID 36 (P): C 174.733 174.733 175.880 -1.147 RESID 36 (P): CA 63.939 63.939 63.293 0.646 RESID 36 (P): CB 32.367 32.367 32.332 0.035 RESID 37 (S): N 109.883 109.883 112.626 -2.743 RESID 37 (S): HA 4.819 4.819 4.609 0.210 RESID 37 (S): C 173.943 173.943 174.077 -0.134 RESID 37 (S): CA 56.502 56.502 57.403 -0.901 RESID 37 (S): CB 66.351 66.351 65.051 1.300 RESID 38 (Y): N 122.819 122.819 128.334 -5.515 RESID 38 (Y): HA 3.051 3.051 4.283 -1.232 RESID 38 (Y): C 177.295 177.295 176.552 0.743 RESID 38 (Y): CA 62.073 62.073 60.511 1.562 RESID 38 (Y): CB 37.664 37.664 38.711 -1.047 RESID 39 (D): N 116.964 116.964 117.893 -0.929 RESID 39 (D): HA 4.221 4.221 4.160 0.061 RESID 39 (D): C 179.740 179.740 178.010 1.730 RESID 39 (D): CA 57.754 57.754 57.024 0.730 RESID 39 (D): CB 40.895 40.895 40.763 0.132 RESID 40 (E): N 116.783 116.783 118.674 -1.891 RESID 40 (E): HA 3.969 3.969 3.864 0.105 RESID 40 (E): C 178.947 178.947 178.076 0.871 RESID 40 (E): CA 59.212 59.212 59.015 0.197 RESID 40 (E): CB 30.282 30.282 28.758 1.524 RESID 41 (A): N 122.522 122.522 121.499 1.023 RESID 41 (A): HA 3.040 3.040 4.141 -1.101 RESID 41 (A): C 178.474 178.474 179.131 -0.657 RESID 41 (A): CA 54.115 54.115 54.784 -0.669 RESID 41 (A): CB 18.548 18.548 18.477 0.070 RESID 42 (H): N 118.486 118.486 116.823 1.663 RESID 42 (H): HA 3.850 3.850 4.231 -0.381 RESID 42 (H): C 177.400 177.400 176.979 0.421 RESID 42 (H): CA 60.187 60.187 58.041 2.146 RESID 42 (H): CB 29.999 29.999 29.575 0.424 RESID 43 (K): N 118.483 118.483 118.611 -0.128 RESID 43 (K): HA 3.855 3.855 4.294 -0.439 RESID 43 (K): CA 60.084 60.084 57.235 2.849 RESID 43 (K): CB 32.696 32.696 32.348 0.348 RESID 44 (A): N 121.891 121.891 123.213 -1.322 RESID 44 (A): HA 3.967 3.967 4.013 -0.046 RESID 44 (A): C 180.412 180.412 178.731 1.681 RESID 44 (A): CA 54.705 54.705 54.978 -0.273 RESID 44 (A): CB 19.059 19.059 18.042 1.017 RESID 45 (W): N 119.065 119.065 119.783 -0.718 RESID 45 (W): HA 3.434 3.434 4.269 -0.835 RESID 45 (W): C 176.748 176.748 177.540 -0.792 RESID 45 (W): CA 62.540 62.540 61.108 1.432 RESID 45 (W): CB 29.142 29.142 29.115 0.027 RESID 46 (K): N 119.011 119.011 119.072 -0.061 RESID 46 (K): HA 2.943 2.943 3.190 -0.247 RESID 46 (K): C 178.523 178.523 178.126 0.397 RESID 46 (K): CA 59.287 59.287 58.154 1.133 RESID 46 (K): CB 32.537 32.537 31.360 1.177 RESID 47 (A): N 118.189 118.189 121.915 -3.726 RESID 47 (A): HA 3.960 3.960 4.052 -0.092 RESID 47 (A): C 180.604 180.604 179.049 1.555 RESID 47 (A): CA 54.203 54.203 54.636 -0.433 RESID 47 (A): CB 18.167 18.167 18.212 -0.045 RESID 48 (K): N 116.778 116.778 116.889 -0.111 RESID 48 (K): HA 3.760 3.760 4.167 -0.407 RESID 48 (K): C 178.378 178.378 178.232 0.146 RESID 48 (K): CA 55.937 55.937 57.612 -1.675 RESID 48 (K): CB 30.409 30.409 32.653 -2.244 RESID 49 (A): N 121.343 121.343 122.585 -1.242 RESID 49 (A): HA 3.760 3.760 4.098 -0.338 RESID 49 (A): C 180.075 180.075 180.225 -0.150 RESID 49 (A): CA 54.077 54.077 54.750 -0.673 RESID 49 (A): CB 17.622 17.622 18.259 -0.637 RESID 50 (Q): N 114.507 114.507 117.360 -2.853 RESID 50 (Q): HA 4.119 4.119 4.033 0.086 RESID 50 (Q): C 176.838 176.838 177.459 -0.621 RESID 50 (Q): CA 56.643 56.643 57.642 -0.999 RESID 50 (Q): CB 28.810 28.810 28.857 -0.047 RESID 51 (A): N 121.078 121.078 122.582 -1.504 RESID 51 (A): HA 4.378 4.378 4.261 0.117 RESID 51 (A): C 178.394 178.394 178.011 0.383 RESID 51 (A): CA 52.823 52.823 53.449 -0.626 RESID 51 (A): CB 19.355 19.355 19.192 0.163 RESID 52 (T): N 111.735 111.735 111.222 0.513 RESID 52 (T): HA 4.443 4.443 4.400 0.043 RESID 52 (T): C 175.345 175.345 174.350 0.995 RESID 52 (T): CA 61.884 61.884 61.642 0.242 RESID 52 (T): CB 69.455 69.455 69.072 0.383 RESID 53 (V): N 120.702 120.702 124.243 -3.541 RESID 53 (V): HA 4.135 4.135 4.078 0.057 RESID 53 (V): C 176.425 176.425 177.452 -1.027 RESID 53 (V): CA 63.005 63.005 63.664 -0.659 RESID 53 (V): CB 32.723 32.723 32.666 0.057 RESID 54 (D): N 120.122 120.122 122.141 -2.019 RESID 54 (D): HA 4.606 4.606 4.357 0.249 RESID 54 (D): C 176.471 176.471 177.164 -0.693 RESID 54 (D): CA 54.740 54.740 56.837 -2.098 RESID 54 (D): CB 41.158 41.158 40.380 0.778 RESID 55 (N): N 117.542 117.542 116.494 1.048 RESID 55 (N): HA 4.767 4.767 4.619 0.148 RESID 55 (N): C 175.457 175.457 175.336 0.121 RESID 55 (N): CA 53.082 53.082 53.650 -0.568 RESID 55 (N): CB 38.700 38.700 38.691 0.009 RESID 56 (A): N 122.962 122.962 122.863 0.099 RESID 56 (A): HA 4.307 4.307 3.805 0.502 RESID 56 (A): C 178.144 178.144 178.061 0.083 RESID 56 (A): CA 53.189 53.189 54.789 -1.600 RESID 56 (A): CB 19.270 19.270 16.854 2.416 RESID 57 (H): N 114.258 114.258 118.969 -4.711 RESID 57 (H): HA 4.718 4.718 4.387 0.331 RESID 57 (H): C 174.283 174.283 175.252 -0.969 RESID 57 (H): CA 55.538 55.538 55.698 -0.160 RESID 57 (H): CB 29.348 29.348 29.781 -0.433 RESID 58 (A): N 122.364 122.364 123.581 -1.217 RESID 58 (A): HA 4.301 4.301 4.209 0.092 RESID 58 (A): C 176.549 176.549 176.823 -0.274 RESID 58 (A): CA 52.249 52.249 52.081 0.168 RESID 58 (A): CB 19.898 19.898 18.310 1.588 RESID 59 (R): N 120.664 120.664 126.036 -5.372 RESID 59 (R): HA 4.577 4.577 4.392 0.185 RESID 59 (R): C 174.047 174.047 174.273 -0.226 RESID 59 (R): CA 53.959 53.959 54.398 -0.439 RESID 59 (R): CB 34.241 34.241 30.573 3.668 RESID 60 (Y): N 117.222 117.222 123.150 -5.928 RESID 60 (Y): HA 5.403 5.403 4.402 1.001 RESID 60 (Y): C 176.206 176.206 174.724 1.482 RESID 60 (Y): CA 57.256 57.256 58.952 -1.696 RESID 60 (Y): CB 42.214 42.214 38.808 3.406 RESID 61 (F): N 117.727 117.727 121.269 -3.542 RESID 61 (F): HA 5.294 5.294 5.184 0.110 RESID 61 (F): C 174.358 174.358 174.850 -0.492 RESID 61 (F): CA 57.123 57.123 56.520 0.603 RESID 61 (F): CB 45.819 45.819 43.100 2.719 RESID 62 (I): N 118.711 118.711 118.426 0.285 RESID 62 (I): HA 5.114 5.114 4.812 0.302 RESID 62 (I): C 174.937 174.937 174.993 -0.056 RESID 62 (I): CA 60.625 60.625 60.491 0.134 RESID 62 (I): CB 41.174 41.174 41.080 0.094 RESID 63 (I): N 125.236 125.236 124.034 1.202 RESID 63 (I): HA 4.732 4.732 4.422 0.310 RESID 63 (I): C 176.218 176.218 174.239 1.979 RESID 63 (I): CA 59.821 59.821 59.621 0.200 RESID 63 (I): CB 42.541 42.541 42.610 -0.069 RESID 64 (H): N 127.707 127.707 122.566 5.141 RESID 64 (H): HA 4.553 4.553 4.304 0.249 RESID 64 (H): C 174.365 174.365 174.760 -0.395 RESID 64 (H): CA 53.539 53.539 55.587 -2.048 RESID 64 (H): CB 30.765 30.765 28.927 1.837 RESID 65 (A): N 131.873 131.873 126.431 5.442 RESID 65 (A): HA 4.555 4.555 4.403 0.152 RESID 65 (A): C 174.433 174.433 176.431 -1.998 RESID 65 (A): CA 50.374 50.374 51.936 -1.562 RESID 65 (A): CB 18.767 18.767 19.811 -1.044 RESID 66 (H): N 120.753 120.753 118.817 1.936 RESID 66 (H): HA 4.171 4.171 4.567 -0.396 RESID 66 (H): C 175.249 175.249 174.183 1.066 RESID 66 (H): CA 57.499 57.499 56.459 1.040 RESID 66 (H): CB 30.570 30.570 30.880 -0.310 RESID 67 (K): N 117.601 117.601 125.429 -7.828 RESID 67 (K): HA 4.427 4.427 4.036 0.391 RESID 67 (K): C 174.799 174.799 174.638 0.161 RESID 67 (K): CA 55.068 55.068 56.798 -1.730 RESID 67 (K): CB 34.784 34.784 31.614 3.170 RESID 68 (L): N 127.238 127.238 123.488 3.750 RESID 68 (L): HA 4.447 4.447 4.529 -0.082 RESID 68 (L): C 175.878 175.878 177.979 -2.101 RESID 68 (L): CA 54.463 54.463 54.033 0.430 RESID 68 (L): CB 41.572 41.572 42.523 -0.951 RESID 69 (L): N 123.968 123.968 124.009 -0.041 RESID 69 (L): HA 4.515 4.515 4.376 0.139 RESID 69 (L): C 176.630 176.630 176.190 0.440 RESID 69 (L): CA 55.204 55.204 54.461 0.743 RESID 69 (L): CB 42.232 42.232 40.948 1.284 RESID 70 (D): N 122.630 122.630 124.418 -1.788 RESID 70 (D): HA 5.237 5.237 4.876 0.361 RESID 70 (D): CA 49.989 49.989 51.318 -1.329 RESID 70 (D): CB 42.502 42.502 42.736 -0.234 RESID 71 (P): HA 4.307 4.307 4.318 -0.011 RESID 71 (P): C 177.095 177.095 177.235 -0.140 RESID 71 (P): CA 62.552 62.552 64.602 -2.050 RESID 71 (P): CB 30.961 30.961 31.969 -1.008 RESID 72 (S): N 114.226 114.226 113.712 0.514 RESID 72 (S): HA 4.455 4.455 4.260 0.195 RESID 72 (S): C 175.162 175.162 175.810 -0.648 RESID 72 (S): CA 60.232 60.232 60.712 -0.480 RESID 72 (S): CB 63.899 63.899 63.469 0.430 RESID 73 (E): N 121.971 121.971 120.468 1.503 RESID 73 (E): HA 4.408 4.408 4.368 0.040 RESID 73 (E): C 176.312 176.312 177.685 -1.373 RESID 73 (E): CA 56.613 56.613 56.644 -0.031 RESID 73 (E): CB 30.879 30.879 30.197 0.682 N HA C CA CB H RESID 3 (D): 1.845 0.154 -0.045 -0.559 0.159 ----- RESID 4 (K): -1.143 0.131 -0.190 0.174 1.829 ----- RESID 5 (Q): -1.158 0.298 -1.075 0.306 1.952 ----- RESID 6 (L): 4.922 0.441 1.014 -1.165 1.202 ----- RESID 7 (L): 1.741 -0.326 0.967 4.427 -1.036 ----- RESID 8 (H): 6.162 0.698 ----- 0.491 3.634 ----- RESID 9 (I): -0.285 1.234 ----- -2.281 3.531 ----- RESID 10 (V): 7.677 0.780 ----- 1.299 1.594 ----- RESID 11 (V): -5.796 0.983 ----- -2.398 0.981 ----- RESID 12 (G): -5.327 ----- ----- 2.139 ----- ----- RESID 13 (G): -3.718 ----- -0.592 0.928 ----- ----- RESID 14 (E): -2.104 0.200 2.058 -0.452 0.384 ----- RESID 15 (L): 1.786 -0.102 0.953 0.867 -1.286 ----- RESID 16 (K): 0.639 -0.190 ----- -1.175 1.623 ----- RESID 17 (D): 5.342 0.201 ----- 0.458 -2.727 ----- RESID 18 (V): 1.398 0.395 -1.724 -3.557 2.190 ----- RESID 19 (A): 0.788 -0.055 0.537 0.182 -0.336 ----- RESID 20 (G): 0.577 ----- -1.063 -0.226 ----- ----- RESID 21 (V): -4.696 0.196 -0.834 -0.290 0.323 ----- RESID 22 (E): 3.505 0.104 ----- -0.260 3.916 ----- RESID 23 (F): -1.045 0.229 -0.056 0.872 0.284 ----- RESID 24 (R): -2.415 -0.097 0.964 0.407 -0.113 ----- RESID 25 (D): 2.946 0.041 1.783 -0.876 -1.074 ----- RESID 26 (L): 1.186 -0.499 1.792 1.701 0.293 ----- RESID 27 (S): -0.531 -0.077 0.098 2.411 -0.456 ----- RESID 28 (K): -0.968 0.302 0.582 -1.218 0.356 ----- RESID 29 (V): 3.095 0.154 ----- 1.572 1.901 ----- RESID 30 (E): -0.701 -0.031 ----- -0.626 1.760 ----- RESID 31 (F): -0.623 0.022 ----- -2.682 -2.428 ----- RESID 32 (V): 4.845 0.097 ----- 0.078 0.006 ----- RESID 33 (G): 2.068 ----- ----- 1.159 ----- ----- RESID 34 (A): -1.494 0.348 ----- -2.263 0.567 ----- RESID 35 (Y): -4.343 0.087 ----- 0.719 1.557 ----- RESID 36 (P): ----- 0.096 -1.147 0.646 0.035 ----- RESID 37 (S): -2.743 0.210 -0.134 -0.901 1.300 ----- RESID 38 (Y): -5.515 -1.232 0.743 1.562 -1.047 ----- RESID 39 (D): -0.929 0.061 1.730 0.730 0.132 ----- RESID 40 (E): -1.891 0.105 0.871 0.197 1.524 ----- RESID 41 (A): 1.023 -1.101 -0.657 -0.669 0.070 ----- RESID 42 (H): 1.663 -0.381 0.421 2.146 0.424 ----- RESID 43 (K): -0.128 -0.439 ----- 2.849 0.348 ----- RESID 44 (A): -1.322 -0.046 1.681 -0.273 1.017 ----- RESID 45 (W): -0.718 -0.835 -0.792 1.432 0.027 ----- RESID 46 (K): -0.061 -0.247 0.397 1.133 1.177 ----- RESID 47 (A): -3.726 -0.092 1.555 -0.433 -0.045 ----- RESID 48 (K): -0.111 -0.407 0.146 -1.675 -2.244 ----- RESID 49 (A): -1.242 -0.338 -0.150 -0.673 -0.637 ----- RESID 50 (Q): -2.853 0.086 -0.621 -0.999 -0.047 ----- RESID 51 (A): -1.504 0.117 0.383 -0.626 0.163 ----- RESID 52 (T): 0.513 0.043 0.995 0.242 0.383 ----- RESID 53 (V): -3.541 0.057 -1.027 -0.659 0.057 ----- RESID 54 (D): -2.019 0.249 -0.693 -2.098 0.778 ----- RESID 55 (N): 1.048 0.148 0.121 -0.568 0.009 ----- RESID 56 (A): 0.099 0.502 0.083 -1.600 2.416 ----- RESID 57 (H): -4.711 0.331 -0.969 -0.160 -0.433 ----- RESID 58 (A): -1.217 0.092 -0.274 0.168 1.588 ----- RESID 59 (R): -5.372 0.185 -0.226 -0.439 3.668 ----- RESID 60 (Y): -5.928 1.001 1.482 -1.696 3.406 ----- RESID 61 (F): -3.542 0.110 -0.492 0.603 2.719 ----- RESID 62 (I): 0.285 0.302 -0.056 0.134 0.094 ----- RESID 63 (I): 1.202 0.310 1.979 0.200 -0.069 ----- RESID 64 (H): 5.141 0.249 -0.395 -2.048 1.837 ----- RESID 65 (A): 5.442 0.152 -1.998 -1.562 -1.044 ----- RESID 66 (H): 1.936 -0.396 1.066 1.040 -0.310 ----- RESID 67 (K): -7.828 0.391 0.161 -1.730 3.170 ----- RESID 68 (L): 3.750 -0.082 -2.101 0.430 -0.951 ----- RESID 69 (L): -0.041 0.139 0.440 0.743 1.284 ----- RESID 70 (D): -1.788 0.361 ----- -1.329 -0.234 ----- RESID 71 (P): ----- -0.011 -0.140 -2.050 -1.008 ----- RESID 72 (S): 0.514 0.195 -0.648 -0.480 0.430 ----- RESID 73 (E): 1.503 0.040 -1.373 -0.031 0.682 ----- DATA CS_STAT_INFO N RMS: 3.168 ppm Count: 69 Average Difference: 0.296 +/- 3.177 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 72 Average Difference: -0.077 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 55 Average Difference: -0.111 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.392 ppm Count: 72 Average Difference: 0.103 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.544 ppm Count: 68 Average Difference: -0.603 +/- 1.432 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.483 0.053 RESID 2 (P): C 176.988 176.988 176.507 0.481 RESID 2 (P): CA 63.332 63.332 62.322 1.010 RESID 2 (P): CB 32.241 32.241 32.378 -0.137 RESID 3 (D): N 120.121 120.121 121.844 -1.723 RESID 3 (D): HA 4.626 4.626 4.677 -0.051 RESID 3 (D): C 176.550 176.550 175.445 1.105 RESID 3 (D): CA 54.584 54.584 54.912 -0.328 RESID 3 (D): CB 41.274 41.274 39.332 1.942 RESID 4 (K): N 120.298 120.298 121.434 -1.136 RESID 4 (K): HA 4.451 4.451 4.436 0.015 RESID 4 (K): C 176.439 176.439 176.078 0.361 RESID 4 (K): CA 55.908 55.908 56.338 -0.430 RESID 4 (K): CB 33.819 33.819 32.852 0.967 RESID 5 (Q): N 122.085 122.085 120.069 2.016 RESID 5 (Q): HA 4.463 4.463 4.249 0.214 RESID 5 (Q): C 175.305 175.305 176.211 -0.906 RESID 5 (Q): CA 56.317 56.317 55.997 0.320 RESID 5 (Q): CB 30.468 30.468 28.634 1.834 RESID 6 (L): N 127.607 127.607 121.253 6.354 RESID 6 (L): HA 4.773 4.773 4.278 0.495 RESID 6 (L): C 176.477 176.477 175.970 0.507 RESID 6 (L): CA 54.069 54.069 55.593 -1.524 RESID 6 (L): CB 42.540 42.540 42.529 0.011 RESID 7 (L): N 124.306 124.306 122.822 1.484 RESID 7 (L): HA 4.587 4.587 4.854 -0.267 RESID 7 (L): C 176.499 176.499 175.435 1.064 RESID 7 (L): CA 57.062 57.062 53.154 3.909 RESID 7 (L): CB 42.566 42.566 44.309 -1.742 RESID 8 (H): N 124.882 124.882 119.714 5.168 RESID 8 (H): HA 5.791 5.791 5.064 0.727 RESID 8 (H): CA 55.301 55.301 55.313 -0.012 RESID 8 (H): CB 33.539 33.539 28.774 4.765 RESID 9 (I): N 119.723 119.723 120.523 -0.800 RESID 9 (I): HA 5.559 5.559 4.587 0.972 RESID 9 (I): CA 59.010 59.010 61.346 -2.336 RESID 9 (I): CB 42.600 42.600 39.116 3.484 RESID 10 (V): N 124.236 124.236 118.322 5.914 RESID 10 (V): HA 5.581 5.581 4.813 0.768 RESID 10 (V): CA 61.294 61.294 60.105 1.190 RESID 10 (V): CB 34.158 34.158 32.095 2.063 RESID 11 (V): N 119.677 119.677 118.005 1.672 RESID 11 (V): HA 5.743 5.743 4.884 0.859 RESID 11 (V): CA 58.090 58.090 59.576 -1.486 RESID 11 (V): CB 36.591 36.591 34.855 1.736 RESID 12 (G): N 107.410 107.410 109.469 -2.059 RESID 12 (G): CA 46.567 46.567 45.095 1.472 RESID 13 (G): N 103.550 103.550 107.652 -4.102 RESID 13 (G): C 172.290 172.290 172.519 -0.229 RESID 13 (G): CA 45.021 45.021 44.157 0.864 RESID 14 (E): N 118.735 118.735 121.970 -3.235 RESID 14 (E): HA 4.607 4.607 4.356 0.251 RESID 14 (E): C 177.819 177.819 176.481 1.338 RESID 14 (E): CA 56.488 56.488 56.787 -0.299 RESID 14 (E): CB 31.001 31.001 30.230 0.771 RESID 15 (L): N 125.767 125.767 125.901 -0.134 RESID 15 (L): HA 4.872 4.872 4.689 0.183 RESID 15 (L): C 178.742 178.742 176.674 2.068 RESID 15 (L): CA 54.321 54.321 53.788 0.533 RESID 15 (L): CB 42.981 42.981 43.245 -0.264 RESID 16 (K): N 120.328 120.328 117.844 2.484 RESID 16 (K): HA 4.157 4.157 4.030 0.127 RESID 16 (K): CA 57.359 57.359 58.370 -1.011 RESID 16 (K): CB 34.874 34.874 33.013 1.861 RESID 17 (D): N 121.541 121.541 115.883 5.658 RESID 17 (D): HA 4.864 4.864 4.440 0.424 RESID 17 (D): CA 53.484 53.484 52.429 1.055 RESID 17 (D): CB 40.908 40.908 43.993 -3.085 RESID 18 (V): N 117.413 117.413 116.577 0.836 RESID 18 (V): HA 4.333 4.333 4.053 0.280 RESID 18 (V): C 175.600 175.600 177.528 -1.928 RESID 18 (V): CA 61.089 61.089 64.820 -3.731 RESID 18 (V): CB 34.254 34.254 31.802 2.452 RESID 19 (A): N 122.852 122.852 121.822 1.030 RESID 19 (A): HA 4.393 4.393 4.502 -0.109 RESID 19 (A): C 178.737 178.737 178.128 0.609 RESID 19 (A): CA 52.941 52.941 52.449 0.492 RESID 19 (A): CB 18.997 18.997 18.553 0.444 RESID 20 (G): N 107.686 107.686 107.011 0.675 RESID 20 (G): C 173.316 173.316 173.968 -0.652 RESID 20 (G): CA 44.611 44.611 44.711 -0.100 RESID 21 (V): N 117.897 117.897 117.286 0.611 RESID 21 (V): HA 3.950 3.950 4.238 -0.288 RESID 21 (V): C 174.804 174.804 174.790 0.014 RESID 21 (V): CA 62.027 62.027 61.981 0.046 RESID 21 (V): CB 32.034 32.034 32.781 -0.747 RESID 22 (E): N 124.637 124.637 120.257 4.380 RESID 22 (E): HA 4.320 4.320 4.035 0.285 RESID 22 (E): CA 54.905 54.905 54.721 0.184 RESID 22 (E): CB 32.883 32.883 29.821 3.062 RESID 23 (F): N 124.102 124.102 123.096 1.006 RESID 23 (F): HA 4.695 4.695 4.445 0.250 RESID 23 (F): C 177.013 177.013 176.985 0.028 RESID 23 (F): CA 59.019 59.019 57.270 1.749 RESID 23 (F): CB 38.771 38.771 39.025 -0.254 RESID 24 (R): N 121.555 121.555 123.408 -1.853 RESID 24 (R): HA 3.868 3.868 4.011 -0.143 RESID 24 (R): C 176.567 176.567 176.017 0.550 RESID 24 (R): CA 59.302 59.302 58.565 0.737 RESID 24 (R): CB 30.855 30.855 31.038 -0.183 RESID 25 (D): N 116.629 116.629 112.893 3.736 RESID 25 (D): HA 4.791 4.791 4.760 0.031 RESID 25 (D): C 177.266 177.266 176.775 0.491 RESID 25 (D): CA 52.808 52.808 53.538 -0.730 RESID 25 (D): CB 41.962 41.962 43.153 -1.191 RESID 26 (L): N 125.814 125.814 124.872 0.942 RESID 26 (L): HA 3.956 3.956 4.322 -0.366 RESID 26 (L): C 178.850 178.850 177.403 1.447 RESID 26 (L): CA 57.354 57.354 56.219 1.135 RESID 26 (L): CB 40.910 40.910 40.716 0.194 RESID 27 (S): N 113.793 113.793 114.030 -0.237 RESID 27 (S): HA 4.454 4.454 4.440 0.014 RESID 27 (S): C 175.696 175.696 175.518 0.178 RESID 27 (S): CA 60.804 60.804 59.011 1.793 RESID 27 (S): CB 63.311 63.311 63.762 -0.451 RESID 28 (K): N 120.122 120.122 120.385 -0.263 RESID 28 (K): HA 4.621 4.621 4.380 0.241 RESID 28 (K): C 177.281 177.281 176.249 1.032 RESID 28 (K): CA 54.663 54.663 55.183 -0.520 RESID 28 (K): CB 33.076 33.076 32.409 0.667 RESID 29 (V): N 120.916 120.916 115.837 5.079 RESID 29 (V): HA 3.873 3.873 4.044 -0.171 RESID 29 (V): CA 63.625 63.625 60.062 3.563 RESID 29 (V): CB 32.440 32.440 31.959 0.481 RESID 30 (E): N 127.248 127.248 127.273 -0.025 RESID 30 (E): HA 4.394 4.394 4.389 0.005 RESID 30 (E): CA 54.427 54.427 54.991 -0.564 RESID 30 (E): CB 32.178 32.178 30.393 1.784 RESID 31 (F): N 126.351 126.351 125.400 0.951 RESID 31 (F): HA 4.476 4.476 4.463 0.013 RESID 31 (F): CA 56.433 56.433 58.889 -2.456 RESID 31 (F): CB 35.635 35.635 38.511 -2.876 RESID 32 (V): N 128.354 128.354 124.057 4.297 RESID 32 (V): HA 3.867 3.867 3.809 0.058 RESID 32 (V): CA 64.020 64.020 63.971 0.049 RESID 32 (V): CB 32.074 32.074 32.118 -0.044 RESID 33 (G): N 107.690 107.690 105.526 2.164 RESID 33 (G): CA 45.766 45.766 44.573 1.193 RESID 34 (A): N 120.706 120.706 121.829 -1.123 RESID 34 (A): HA 5.154 5.154 4.867 0.287 RESID 34 (A): CA 49.819 49.819 51.753 -1.934 RESID 34 (A): CB 21.862 21.862 21.403 0.459 RESID 35 (Y): N 115.457 115.457 119.477 -4.020 RESID 35 (Y): HA 4.943 4.943 4.861 0.082 RESID 35 (Y): CA 56.327 56.327 55.503 0.824 RESID 35 (Y): CB 42.558 42.558 41.041 1.516 RESID 36 (P): HA 4.660 4.660 4.433 0.227 RESID 36 (P): C 174.733 174.733 175.705 -0.972 RESID 36 (P): CA 63.939 63.939 63.458 0.481 RESID 36 (P): CB 32.367 32.367 32.389 -0.022 RESID 37 (S): N 109.883 109.883 111.895 -2.012 RESID 37 (S): HA 4.819 4.819 4.690 0.129 RESID 37 (S): C 173.943 173.943 173.963 -0.020 RESID 37 (S): CA 56.502 56.502 56.895 -0.393 RESID 37 (S): CB 66.351 66.351 66.028 0.324 RESID 38 (Y): N 122.819 122.819 125.949 -3.130 RESID 38 (Y): HA 3.051 3.051 4.182 -1.131 RESID 38 (Y): C 177.295 177.295 177.092 0.203 RESID 38 (Y): CA 62.073 62.073 61.985 0.088 RESID 38 (Y): CB 37.664 37.664 38.587 -0.923 RESID 39 (D): N 116.964 116.964 116.939 0.025 RESID 39 (D): HA 4.221 4.221 4.178 0.043 RESID 39 (D): C 179.740 179.740 178.182 1.558 RESID 39 (D): CA 57.754 57.754 56.952 0.802 RESID 39 (D): CB 40.895 40.895 40.364 0.531 RESID 40 (E): N 116.783 116.783 118.929 -2.146 RESID 40 (E): HA 3.969 3.969 3.957 0.012 RESID 40 (E): C 178.947 178.947 178.321 0.626 RESID 40 (E): CA 59.212 59.212 58.830 0.382 RESID 40 (E): CB 30.282 30.282 29.017 1.264 RESID 41 (A): N 122.522 122.522 121.703 0.819 RESID 41 (A): HA 3.040 3.040 4.001 -0.961 RESID 41 (A): C 178.474 178.474 179.209 -0.735 RESID 41 (A): CA 54.115 54.115 54.734 -0.619 RESID 41 (A): CB 18.548 18.548 18.378 0.170 RESID 42 (H): N 118.486 118.486 117.135 1.351 RESID 42 (H): HA 3.850 3.850 4.136 -0.286 RESID 42 (H): C 177.400 177.400 177.150 0.250 RESID 42 (H): CA 60.187 60.187 58.386 1.801 RESID 42 (H): CB 29.999 29.999 29.603 0.396 RESID 43 (K): N 118.483 118.483 118.744 -0.261 RESID 43 (K): HA 3.855 3.855 4.255 -0.400 RESID 43 (K): CA 60.084 60.084 57.830 2.254 RESID 43 (K): CB 32.696 32.696 32.323 0.373 RESID 44 (A): N 121.891 121.891 122.797 -0.906 RESID 44 (A): HA 3.967 3.967 3.975 -0.008 RESID 44 (A): C 180.412 180.412 178.723 1.689 RESID 44 (A): CA 54.705 54.705 54.857 -0.152 RESID 44 (A): CB 19.059 19.059 17.874 1.185 RESID 45 (W): N 119.065 119.065 120.009 -0.944 RESID 45 (W): HA 3.434 3.434 4.234 -0.800 RESID 45 (W): C 176.748 176.748 177.561 -0.813 RESID 45 (W): CA 62.540 62.540 61.050 1.490 RESID 45 (W): CB 29.142 29.142 29.032 0.110 RESID 46 (K): N 119.011 119.011 119.254 -0.243 RESID 46 (K): HA 2.943 2.943 3.110 -0.167 RESID 46 (K): C 178.523 178.523 178.186 0.337 RESID 46 (K): CA 59.287 59.287 58.393 0.894 RESID 46 (K): CB 32.537 32.537 31.433 1.104 RESID 47 (A): N 118.189 118.189 121.963 -3.774 RESID 47 (A): HA 3.960 3.960 3.973 -0.013 RESID 47 (A): C 180.604 180.604 180.033 0.571 RESID 47 (A): CA 54.203 54.203 55.085 -0.882 RESID 47 (A): CB 18.167 18.167 18.122 0.045 RESID 48 (K): N 116.778 116.778 117.871 -1.093 RESID 48 (K): HA 3.760 3.760 3.958 -0.198 RESID 48 (K): C 178.378 178.378 178.483 -0.105 RESID 48 (K): CA 55.937 55.937 57.838 -1.901 RESID 48 (K): CB 30.409 30.409 32.005 -1.596 RESID 49 (A): N 121.343 121.343 122.144 -0.801 RESID 49 (A): HA 3.760 3.760 4.078 -0.318 RESID 49 (A): C 180.075 180.075 178.936 1.139 RESID 49 (A): CA 54.077 54.077 54.535 -0.458 RESID 49 (A): CB 17.622 17.622 18.182 -0.560 RESID 50 (Q): N 114.507 114.507 116.095 -1.588 RESID 50 (Q): HA 4.119 4.119 4.080 0.039 RESID 50 (Q): C 176.838 176.838 178.543 -1.705 RESID 50 (Q): CA 56.643 56.643 57.846 -1.203 RESID 50 (Q): CB 28.810 28.810 28.943 -0.133 RESID 51 (A): N 121.078 121.078 121.895 -0.817 RESID 51 (A): HA 4.378 4.378 4.143 0.235 RESID 51 (A): C 178.394 178.394 178.829 -0.435 RESID 51 (A): CA 52.823 52.823 54.581 -1.758 RESID 51 (A): CB 19.355 19.355 18.610 0.745 RESID 52 (T): N 111.735 111.735 110.220 1.515 RESID 52 (T): HA 4.443 4.443 4.424 0.019 RESID 52 (T): C 175.345 175.345 174.962 0.383 RESID 52 (T): CA 61.884 61.884 61.285 0.599 RESID 52 (T): CB 69.455 69.455 68.454 1.001 RESID 53 (V): N 120.702 120.702 120.976 -0.274 RESID 53 (V): HA 4.135 4.135 3.799 0.336 RESID 53 (V): C 176.425 176.425 176.758 -0.333 RESID 53 (V): CA 63.005 63.005 65.111 -2.106 RESID 53 (V): CB 32.723 32.723 31.686 1.037 RESID 54 (D): N 120.122 120.122 119.285 0.837 RESID 54 (D): HA 4.606 4.606 4.401 0.205 RESID 54 (D): C 176.471 176.471 176.033 0.438 RESID 54 (D): CA 54.740 54.740 56.081 -1.341 RESID 54 (D): CB 41.158 41.158 41.169 -0.011 RESID 55 (N): N 117.542 117.542 116.759 0.783 RESID 55 (N): HA 4.767 4.767 4.670 0.097 RESID 55 (N): C 175.457 175.457 174.364 1.093 RESID 55 (N): CA 53.082 53.082 53.303 -0.221 RESID 55 (N): CB 38.700 38.700 39.816 -1.117 RESID 56 (A): N 122.962 122.962 124.856 -1.894 RESID 56 (A): HA 4.307 4.307 4.286 0.021 RESID 56 (A): C 178.144 178.144 176.540 1.604 RESID 56 (A): CA 53.189 53.189 51.806 1.383 RESID 56 (A): CB 19.270 19.270 19.459 -0.189 RESID 57 (H): N 114.258 114.258 116.400 -2.142 RESID 57 (H): HA 4.718 4.718 4.101 0.617 RESID 57 (H): C 174.283 174.283 174.329 -0.046 RESID 57 (H): CA 55.538 55.538 56.555 -1.017 RESID 57 (H): CB 29.348 29.348 27.999 1.349 RESID 58 (A): N 122.364 122.364 122.328 0.036 RESID 58 (A): HA 4.301 4.301 4.564 -0.263 RESID 58 (A): C 176.549 176.549 177.318 -0.769 RESID 58 (A): CA 52.249 52.249 51.807 0.442 RESID 58 (A): CB 19.898 19.898 18.957 0.941 RESID 59 (R): N 120.664 120.664 124.379 -3.715 RESID 59 (R): HA 4.577 4.577 4.612 -0.035 RESID 59 (R): C 174.047 174.047 174.700 -0.653 RESID 59 (R): CA 53.959 53.959 53.911 0.048 RESID 59 (R): CB 34.241 34.241 32.176 2.065 RESID 60 (Y): N 117.222 117.222 123.152 -5.930 RESID 60 (Y): HA 5.403 5.403 4.654 0.749 RESID 60 (Y): C 176.206 176.206 174.778 1.428 RESID 60 (Y): CA 57.256 57.256 57.977 -0.722 RESID 60 (Y): CB 42.214 42.214 39.431 2.783 RESID 61 (F): N 117.727 117.727 121.814 -4.087 RESID 61 (F): HA 5.294 5.294 5.123 0.171 RESID 61 (F): C 174.358 174.358 175.334 -0.976 RESID 61 (F): CA 57.123 57.123 56.691 0.432 RESID 61 (F): CB 45.819 45.819 42.490 3.329 RESID 62 (I): N 118.711 118.711 117.833 0.878 RESID 62 (I): HA 5.114 5.114 4.834 0.280 RESID 62 (I): C 174.937 174.937 174.958 -0.021 RESID 62 (I): CA 60.625 60.625 60.617 0.008 RESID 62 (I): CB 41.174 41.174 41.545 -0.371 RESID 63 (I): N 125.236 125.236 123.452 1.784 RESID 63 (I): HA 4.732 4.732 4.597 0.135 RESID 63 (I): C 176.218 176.218 174.364 1.854 RESID 63 (I): CA 59.821 59.821 59.633 0.188 RESID 63 (I): CB 42.541 42.541 42.556 -0.015 RESID 64 (H): N 127.707 127.707 120.979 6.728 RESID 64 (H): HA 4.553 4.553 4.383 0.170 RESID 64 (H): C 174.365 174.365 174.930 -0.565 RESID 64 (H): CA 53.539 53.539 55.619 -2.080 RESID 64 (H): CB 30.765 30.765 28.908 1.857 RESID 65 (A): N 131.873 131.873 128.433 3.440 RESID 65 (A): HA 4.555 4.555 4.388 0.167 RESID 65 (A): C 174.433 174.433 176.809 -2.376 RESID 65 (A): CA 50.374 50.374 51.993 -1.619 RESID 65 (A): CB 18.767 18.767 19.274 -0.507 RESID 66 (H): N 120.753 120.753 118.210 2.543 RESID 66 (H): HA 4.171 4.171 4.515 -0.344 RESID 66 (H): C 175.249 175.249 175.021 0.228 RESID 66 (H): CA 57.499 57.499 58.079 -0.580 RESID 66 (H): CB 30.570 30.570 30.790 -0.220 RESID 67 (K): N 117.601 117.601 121.235 -3.634 RESID 67 (K): HA 4.427 4.427 4.384 0.043 RESID 67 (K): C 174.799 174.799 175.640 -0.841 RESID 67 (K): CA 55.068 55.068 55.788 -0.721 RESID 67 (K): CB 34.784 34.784 32.149 2.635 RESID 68 (L): N 127.238 127.238 125.626 1.612 RESID 68 (L): HA 4.447 4.447 4.596 -0.149 RESID 68 (L): C 175.878 175.878 177.024 -1.146 RESID 68 (L): CA 54.463 54.463 53.883 0.581 RESID 68 (L): CB 41.572 41.572 43.972 -2.400 RESID 69 (L): N 123.968 123.968 125.411 -1.443 RESID 69 (L): HA 4.515 4.515 4.437 0.078 RESID 69 (L): C 176.630 176.630 176.627 0.003 RESID 69 (L): CA 55.204 55.204 54.182 1.022 RESID 69 (L): CB 42.232 42.232 40.719 1.513 RESID 70 (D): N 122.630 122.630 124.074 -1.444 RESID 70 (D): HA 5.237 5.237 4.809 0.428 RESID 70 (D): CA 49.989 49.989 51.754 -1.765 RESID 70 (D): CB 42.502 42.502 42.443 0.059 RESID 71 (P): HA 4.307 4.307 4.307 -0.000 RESID 71 (P): C 177.095 177.095 177.955 -0.860 RESID 71 (P): CA 62.552 62.552 64.539 -1.987 RESID 71 (P): CB 30.961 30.961 31.824 -0.863 RESID 72 (S): N 114.226 114.226 114.023 0.203 RESID 72 (S): HA 4.455 4.455 4.269 0.186 RESID 72 (S): C 175.162 175.162 175.708 -0.546 RESID 72 (S): CA 60.232 60.232 60.662 -0.430 RESID 72 (S): CB 63.899 63.899 63.209 0.690 RESID 73 (E): N 121.971 121.971 121.110 0.861 RESID 73 (E): HA 4.408 4.408 4.395 0.013 RESID 73 (E): C 176.312 176.312 177.233 -0.921 RESID 73 (E): CA 56.613 56.613 56.604 0.009 RESID 73 (E): CB 30.879 30.879 30.640 0.239 N HA C CA CB H RESID 3 (D): -1.723 -0.051 1.105 -0.328 1.942 ----- RESID 4 (K): -1.136 0.015 0.361 -0.430 0.967 ----- RESID 5 (Q): 2.016 0.214 -0.906 0.320 1.834 ----- RESID 6 (L): 6.354 0.495 0.507 -1.524 0.011 ----- RESID 7 (L): 1.484 -0.267 1.064 3.909 -1.742 ----- RESID 8 (H): 5.168 0.727 ----- -0.012 4.765 ----- RESID 9 (I): -0.800 0.972 ----- -2.336 3.484 ----- RESID 10 (V): 5.914 0.768 ----- 1.190 2.063 ----- RESID 11 (V): 1.672 0.859 ----- -1.486 1.736 ----- RESID 12 (G): -2.059 ----- ----- 1.472 ----- ----- RESID 13 (G): -4.102 ----- -0.229 0.864 ----- ----- RESID 14 (E): -3.235 0.251 1.338 -0.299 0.771 ----- RESID 15 (L): -0.134 0.183 2.068 0.533 -0.264 ----- RESID 16 (K): 2.484 0.127 ----- -1.011 1.861 ----- RESID 17 (D): 5.658 0.424 ----- 1.055 -3.085 ----- RESID 18 (V): 0.836 0.280 -1.928 -3.731 2.452 ----- RESID 19 (A): 1.030 -0.109 0.609 0.492 0.444 ----- RESID 20 (G): 0.675 ----- -0.652 -0.100 ----- ----- RESID 21 (V): 0.611 -0.288 0.014 0.046 -0.747 ----- RESID 22 (E): 4.380 0.285 ----- 0.184 3.062 ----- RESID 23 (F): 1.006 0.250 0.028 1.749 -0.254 ----- RESID 24 (R): -1.853 -0.143 0.550 0.737 -0.183 ----- RESID 25 (D): 3.736 0.031 0.491 -0.730 -1.191 ----- RESID 26 (L): 0.942 -0.366 1.447 1.135 0.194 ----- RESID 27 (S): -0.237 0.014 0.178 1.793 -0.451 ----- RESID 28 (K): -0.263 0.241 1.032 -0.520 0.667 ----- RESID 29 (V): 5.079 -0.171 ----- 3.563 0.481 ----- RESID 30 (E): -0.025 0.005 ----- -0.564 1.784 ----- RESID 31 (F): 0.951 0.013 ----- -2.456 -2.876 ----- RESID 32 (V): 4.297 0.058 ----- 0.049 -0.044 ----- RESID 33 (G): 2.164 ----- ----- 1.193 ----- ----- RESID 34 (A): -1.123 0.287 ----- -1.934 0.459 ----- RESID 35 (Y): -4.020 0.082 ----- 0.824 1.516 ----- RESID 36 (P): ----- 0.227 -0.972 0.481 -0.022 ----- RESID 37 (S): -2.012 0.129 -0.020 -0.393 0.324 ----- RESID 38 (Y): -3.130 -1.131 0.203 0.088 -0.923 ----- RESID 39 (D): 0.025 0.043 1.558 0.802 0.531 ----- RESID 40 (E): -2.146 0.012 0.626 0.382 1.264 ----- RESID 41 (A): 0.819 -0.961 -0.735 -0.619 0.170 ----- RESID 42 (H): 1.351 -0.286 0.250 1.801 0.396 ----- RESID 43 (K): -0.261 -0.400 ----- 2.254 0.373 ----- RESID 44 (A): -0.906 -0.008 1.689 -0.152 1.185 ----- RESID 45 (W): -0.944 -0.800 -0.813 1.490 0.110 ----- RESID 46 (K): -0.243 -0.167 0.337 0.894 1.104 ----- RESID 47 (A): -3.774 -0.013 0.571 -0.882 0.045 ----- RESID 48 (K): -1.093 -0.198 -0.105 -1.901 -1.596 ----- RESID 49 (A): -0.801 -0.318 1.139 -0.458 -0.560 ----- RESID 50 (Q): -1.588 0.039 -1.705 -1.203 -0.133 ----- RESID 51 (A): -0.817 0.235 -0.435 -1.758 0.745 ----- RESID 52 (T): 1.515 0.019 0.383 0.599 1.001 ----- RESID 53 (V): -0.274 0.336 -0.333 -2.106 1.037 ----- RESID 54 (D): 0.837 0.205 0.438 -1.341 -0.011 ----- RESID 55 (N): 0.783 0.097 1.093 -0.221 -1.117 ----- RESID 56 (A): -1.894 0.021 1.604 1.383 -0.189 ----- RESID 57 (H): -2.142 0.617 -0.046 -1.017 1.349 ----- RESID 58 (A): 0.036 -0.263 -0.769 0.442 0.941 ----- RESID 59 (R): -3.715 -0.035 -0.653 0.048 2.065 ----- RESID 60 (Y): -5.930 0.749 1.428 -0.722 2.783 ----- RESID 61 (F): -4.087 0.171 -0.976 0.432 3.329 ----- RESID 62 (I): 0.878 0.280 -0.021 0.008 -0.371 ----- RESID 63 (I): 1.784 0.135 1.854 0.188 -0.015 ----- RESID 64 (H): 6.728 0.170 -0.565 -2.080 1.857 ----- RESID 65 (A): 3.440 0.167 -2.376 -1.619 -0.507 ----- RESID 66 (H): 2.543 -0.344 0.228 -0.580 -0.220 ----- RESID 67 (K): -3.634 0.043 -0.841 -0.721 2.635 ----- RESID 68 (L): 1.612 -0.149 -1.146 0.581 -2.400 ----- RESID 69 (L): -1.443 0.078 0.003 1.022 1.513 ----- RESID 70 (D): -1.444 0.428 ----- -1.765 0.059 ----- RESID 71 (P): ----- -0.000 -0.860 -1.987 -0.863 ----- RESID 72 (S): 0.203 0.186 -0.546 -0.430 0.690 ----- RESID 73 (E): 0.861 0.013 -0.921 0.009 0.239 ----- DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 69 Average Difference: -0.245 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 72 Average Difference: -0.065 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 55 Average Difference: -0.111 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.347 ppm Count: 72 Average Difference: 0.061 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 68 Average Difference: -0.534 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.668 -0.132 RESID 2 (P): C 176.988 176.988 175.712 1.276 RESID 2 (P): CA 63.332 63.332 62.471 0.861 RESID 2 (P): CB 32.241 32.241 32.722 -0.481 RESID 3 (D): N 120.121 120.121 120.145 -0.024 RESID 3 (D): HA 4.626 4.626 4.650 -0.024 RESID 3 (D): C 176.550 176.550 175.242 1.308 RESID 3 (D): CA 54.584 54.584 54.304 0.280 RESID 3 (D): CB 41.274 41.274 39.965 1.310 RESID 4 (K): N 120.298 120.298 123.738 -3.440 RESID 4 (K): HA 4.451 4.451 4.433 0.018 RESID 4 (K): C 176.439 176.439 176.001 0.438 RESID 4 (K): CA 55.908 55.908 56.421 -0.513 RESID 4 (K): CB 33.819 33.819 33.673 0.146 RESID 5 (Q): N 122.085 122.085 122.820 -0.735 RESID 5 (Q): HA 4.463 4.463 4.201 0.262 RESID 5 (Q): C 175.305 175.305 176.007 -0.702 RESID 5 (Q): CA 56.317 56.317 56.612 -0.295 RESID 5 (Q): CB 30.468 30.468 28.795 1.673 RESID 6 (L): N 127.607 127.607 121.350 6.257 RESID 6 (L): HA 4.773 4.773 4.304 0.469 RESID 6 (L): C 176.477 176.477 175.851 0.626 RESID 6 (L): CA 54.069 54.069 54.845 -0.776 RESID 6 (L): CB 42.540 42.540 42.761 -0.222 RESID 7 (L): N 124.306 124.306 120.731 3.575 RESID 7 (L): HA 4.587 4.587 4.873 -0.286 RESID 7 (L): C 176.499 176.499 175.062 1.437 RESID 7 (L): CA 57.062 57.062 53.005 4.057 RESID 7 (L): CB 42.566 42.566 43.233 -0.667 RESID 8 (H): N 124.882 124.882 119.640 5.242 RESID 8 (H): HA 5.791 5.791 4.913 0.878 RESID 8 (H): CA 55.301 55.301 55.131 0.170 RESID 8 (H): CB 33.539 33.539 28.477 5.062 RESID 9 (I): N 119.723 119.723 120.119 -0.396 RESID 9 (I): HA 5.559 5.559 4.242 1.317 RESID 9 (I): CA 59.010 59.010 61.972 -2.962 RESID 9 (I): CB 42.600 42.600 38.808 3.792 RESID 10 (V): N 124.236 124.236 117.724 6.512 RESID 10 (V): HA 5.581 5.581 4.778 0.803 RESID 10 (V): CA 61.294 61.294 60.605 0.688 RESID 10 (V): CB 34.158 34.158 32.330 1.828 RESID 11 (V): N 119.677 119.677 121.133 -1.456 RESID 11 (V): HA 5.743 5.743 4.675 1.068 RESID 11 (V): CA 58.090 58.090 59.820 -1.730 RESID 11 (V): CB 36.591 36.591 34.722 1.869 RESID 12 (G): N 107.410 107.410 109.585 -2.175 RESID 12 (G): CA 46.567 46.567 43.973 2.594 RESID 13 (G): N 103.550 103.550 105.988 -2.438 RESID 13 (G): C 172.290 172.290 172.469 -0.179 RESID 13 (G): CA 45.021 45.021 45.255 -0.234 RESID 14 (E): N 118.735 118.735 121.055 -2.320 RESID 14 (E): HA 4.607 4.607 4.557 0.050 RESID 14 (E): C 177.819 177.819 176.367 1.452 RESID 14 (E): CA 56.488 56.488 56.635 -0.147 RESID 14 (E): CB 31.001 31.001 30.469 0.532 RESID 15 (L): N 125.767 125.767 124.301 1.466 RESID 15 (L): HA 4.872 4.872 5.026 -0.154 RESID 15 (L): C 178.742 178.742 178.303 0.439 RESID 15 (L): CA 54.321 54.321 52.930 1.391 RESID 15 (L): CB 42.981 42.981 42.856 0.125 RESID 16 (K): N 120.328 120.328 120.714 -0.386 RESID 16 (K): HA 4.157 4.157 4.274 -0.117 RESID 16 (K): CA 57.359 57.359 59.007 -1.648 RESID 16 (K): CB 34.874 34.874 32.902 1.972 RESID 17 (D): N 121.541 121.541 118.098 3.443 RESID 17 (D): HA 4.864 4.864 4.525 0.339 RESID 17 (D): CA 53.484 53.484 52.922 0.562 RESID 17 (D): CB 40.908 40.908 42.327 -1.419 RESID 18 (V): N 117.413 117.413 115.284 2.129 RESID 18 (V): HA 4.333 4.333 3.559 0.774 RESID 18 (V): C 175.600 175.600 176.100 -0.500 RESID 18 (V): CA 61.089 61.089 64.464 -3.375 RESID 18 (V): CB 34.254 34.254 31.990 2.264 RESID 19 (A): N 122.852 122.852 120.485 2.367 RESID 19 (A): HA 4.393 4.393 4.593 -0.200 RESID 19 (A): C 178.737 178.737 178.267 0.470 RESID 19 (A): CA 52.941 52.941 51.597 1.344 RESID 19 (A): CB 18.997 18.997 20.650 -1.653 RESID 20 (G): N 107.686 107.686 109.290 -1.604 RESID 20 (G): C 173.316 173.316 174.073 -0.757 RESID 20 (G): CA 44.611 44.611 45.119 -0.508 RESID 21 (V): N 117.897 117.897 124.758 -6.861 RESID 21 (V): HA 3.950 3.950 3.924 0.026 RESID 21 (V): C 174.804 174.804 174.964 -0.160 RESID 21 (V): CA 62.027 62.027 62.553 -0.526 RESID 21 (V): CB 32.034 32.034 30.630 1.404 RESID 22 (E): N 124.637 124.637 124.547 0.090 RESID 22 (E): HA 4.320 4.320 4.294 0.026 RESID 22 (E): CA 54.905 54.905 54.681 0.224 RESID 22 (E): CB 32.883 32.883 32.313 0.570 RESID 23 (F): N 124.102 124.102 124.100 0.002 RESID 23 (F): HA 4.695 4.695 4.802 -0.107 RESID 23 (F): C 177.013 177.013 177.004 0.009 RESID 23 (F): CA 59.019 59.019 58.174 0.845 RESID 23 (F): CB 38.771 38.771 38.457 0.314 RESID 24 (R): N 121.555 121.555 124.500 -2.945 RESID 24 (R): HA 3.868 3.868 4.120 -0.252 RESID 24 (R): C 176.567 176.567 176.260 0.307 RESID 24 (R): CA 59.302 59.302 58.155 1.147 RESID 24 (R): CB 30.855 30.855 30.947 -0.092 RESID 25 (D): N 116.629 116.629 116.631 -0.002 RESID 25 (D): HA 4.791 4.791 4.799 -0.008 RESID 25 (D): C 177.266 177.266 174.942 2.324 RESID 25 (D): CA 52.808 52.808 53.394 -0.586 RESID 25 (D): CB 41.962 41.962 43.857 -1.895 RESID 26 (L): N 125.814 125.814 121.961 3.853 RESID 26 (L): HA 3.956 3.956 4.242 -0.286 RESID 26 (L): C 178.850 178.850 178.323 0.527 RESID 26 (L): CA 57.354 57.354 56.355 0.999 RESID 26 (L): CB 40.910 40.910 41.882 -0.972 RESID 27 (S): N 113.793 113.793 113.104 0.689 RESID 27 (S): HA 4.454 4.454 4.267 0.187 RESID 27 (S): C 175.696 175.696 175.343 0.353 RESID 27 (S): CA 60.804 60.804 60.101 0.703 RESID 27 (S): CB 63.311 63.311 63.032 0.279 RESID 28 (K): N 120.122 120.122 119.123 0.999 RESID 28 (K): HA 4.621 4.621 4.381 0.240 RESID 28 (K): C 177.281 177.281 176.298 0.983 RESID 28 (K): CA 54.663 54.663 55.556 -0.893 RESID 28 (K): CB 33.076 33.076 32.260 0.816 RESID 29 (V): N 120.916 120.916 120.849 0.067 RESID 29 (V): HA 3.873 3.873 3.795 0.078 RESID 29 (V): CA 63.625 63.625 61.818 1.807 RESID 29 (V): CB 32.440 32.440 29.673 2.767 RESID 30 (E): N 127.248 127.248 127.947 -0.699 RESID 30 (E): HA 4.394 4.394 4.341 0.053 RESID 30 (E): CA 54.427 54.427 55.508 -1.081 RESID 30 (E): CB 32.178 32.178 29.934 2.244 RESID 31 (F): N 126.351 126.351 125.938 0.413 RESID 31 (F): HA 4.476 4.476 4.476 -0.000 RESID 31 (F): CA 56.433 56.433 59.306 -2.873 RESID 31 (F): CB 35.635 35.635 38.798 -3.163 RESID 32 (V): N 128.354 128.354 124.952 3.402 RESID 32 (V): HA 3.867 3.867 3.962 -0.095 RESID 32 (V): CA 64.020 64.020 63.420 0.600 RESID 32 (V): CB 32.074 32.074 32.409 -0.335 RESID 33 (G): N 107.690 107.690 106.195 1.495 RESID 33 (G): CA 45.766 45.766 44.554 1.212 RESID 34 (A): N 120.706 120.706 120.826 -0.120 RESID 34 (A): HA 5.154 5.154 4.969 0.185 RESID 34 (A): CA 49.819 49.819 51.860 -2.041 RESID 34 (A): CB 21.862 21.862 21.165 0.697 RESID 35 (Y): N 115.457 115.457 120.221 -4.764 RESID 35 (Y): HA 4.943 4.943 4.918 0.025 RESID 35 (Y): CA 56.327 56.327 55.402 0.925 RESID 35 (Y): CB 42.558 42.558 40.473 2.085 RESID 36 (P): HA 4.660 4.660 4.382 0.278 RESID 36 (P): C 174.733 174.733 176.027 -1.294 RESID 36 (P): CA 63.939 63.939 64.196 -0.257 RESID 36 (P): CB 32.367 32.367 32.699 -0.332 RESID 37 (S): N 109.883 109.883 109.952 -0.069 RESID 37 (S): HA 4.819 4.819 4.588 0.231 RESID 37 (S): C 173.943 173.943 174.205 -0.262 RESID 37 (S): CA 56.502 56.502 56.464 0.038 RESID 37 (S): CB 66.351 66.351 64.840 1.511 RESID 38 (Y): N 122.819 122.819 124.942 -2.123 RESID 38 (Y): HA 3.051 3.051 4.348 -1.297 RESID 38 (Y): C 177.295 177.295 176.685 0.610 RESID 38 (Y): CA 62.073 62.073 60.707 1.366 RESID 38 (Y): CB 37.664 37.664 38.635 -0.971 RESID 39 (D): N 116.964 116.964 118.169 -1.205 RESID 39 (D): HA 4.221 4.221 4.087 0.134 RESID 39 (D): C 179.740 179.740 178.054 1.686 RESID 39 (D): CA 57.754 57.754 57.075 0.679 RESID 39 (D): CB 40.895 40.895 40.339 0.556 RESID 40 (E): N 116.783 116.783 118.694 -1.911 RESID 40 (E): HA 3.969 3.969 4.019 -0.050 RESID 40 (E): C 178.947 178.947 178.383 0.564 RESID 40 (E): CA 59.212 59.212 59.148 0.064 RESID 40 (E): CB 30.282 30.282 29.129 1.153 RESID 41 (A): N 122.522 122.522 121.699 0.823 RESID 41 (A): HA 3.040 3.040 3.774 -0.734 RESID 41 (A): C 178.474 178.474 179.287 -0.813 RESID 41 (A): CA 54.115 54.115 54.805 -0.690 RESID 41 (A): CB 18.548 18.548 18.386 0.162 RESID 42 (H): N 118.486 118.486 118.240 0.246 RESID 42 (H): HA 3.850 3.850 4.251 -0.401 RESID 42 (H): C 177.400 177.400 177.598 -0.198 RESID 42 (H): CA 60.187 60.187 59.089 1.099 RESID 42 (H): CB 29.999 29.999 29.889 0.111 RESID 43 (K): N 118.483 118.483 118.846 -0.363 RESID 43 (K): HA 3.855 3.855 4.208 -0.353 RESID 43 (K): CA 60.084 60.084 58.169 1.915 RESID 43 (K): CB 32.696 32.696 32.039 0.657 RESID 44 (A): N 121.891 121.891 122.335 -0.444 RESID 44 (A): HA 3.967 3.967 4.006 -0.039 RESID 44 (A): C 180.412 180.412 178.856 1.556 RESID 44 (A): CA 54.705 54.705 54.612 0.093 RESID 44 (A): CB 19.059 19.059 17.715 1.344 RESID 45 (W): N 119.065 119.065 120.275 -1.210 RESID 45 (W): HA 3.434 3.434 4.217 -0.783 RESID 45 (W): C 176.748 176.748 177.521 -0.773 RESID 45 (W): CA 62.540 62.540 61.386 1.154 RESID 45 (W): CB 29.142 29.142 28.966 0.176 RESID 46 (K): N 119.011 119.011 118.986 0.025 RESID 46 (K): HA 2.943 2.943 3.128 -0.185 RESID 46 (K): C 178.523 178.523 178.065 0.458 RESID 46 (K): CA 59.287 59.287 58.366 0.921 RESID 46 (K): CB 32.537 32.537 31.415 1.122 RESID 47 (A): N 118.189 118.189 121.485 -3.296 RESID 47 (A): HA 3.960 3.960 4.025 -0.065 RESID 47 (A): C 180.604 180.604 179.590 1.014 RESID 47 (A): CA 54.203 54.203 54.702 -0.499 RESID 47 (A): CB 18.167 18.167 18.109 0.058 RESID 48 (K): N 116.778 116.778 117.590 -0.812 RESID 48 (K): HA 3.760 3.760 3.997 -0.237 RESID 48 (K): C 178.378 178.378 178.279 0.099 RESID 48 (K): CA 55.937 55.937 57.891 -1.954 RESID 48 (K): CB 30.409 30.409 32.133 -1.724 RESID 49 (A): N 121.343 121.343 122.021 -0.678 RESID 49 (A): HA 3.760 3.760 4.144 -0.384 RESID 49 (A): C 180.075 180.075 179.331 0.744 RESID 49 (A): CA 54.077 54.077 54.819 -0.742 RESID 49 (A): CB 17.622 17.622 18.279 -0.657 RESID 50 (Q): N 114.507 114.507 116.060 -1.553 RESID 50 (Q): HA 4.119 4.119 4.097 0.022 RESID 50 (Q): C 176.838 176.838 177.759 -0.921 RESID 50 (Q): CA 56.643 56.643 57.452 -0.809 RESID 50 (Q): CB 28.810 28.810 28.890 -0.080 RESID 51 (A): N 121.078 121.078 122.310 -1.232 RESID 51 (A): HA 4.378 4.378 4.219 0.159 RESID 51 (A): C 178.394 178.394 178.262 0.132 RESID 51 (A): CA 52.823 52.823 53.828 -1.005 RESID 51 (A): CB 19.355 19.355 18.848 0.507 RESID 52 (T): N 111.735 111.735 113.702 -1.967 RESID 52 (T): HA 4.443 4.443 4.427 0.016 RESID 52 (T): C 175.345 175.345 174.467 0.878 RESID 52 (T): CA 61.884 61.884 60.315 1.569 RESID 52 (T): CB 69.455 69.455 68.270 1.185 RESID 53 (V): N 120.702 120.702 126.753 -6.051 RESID 53 (V): HA 4.135 4.135 3.979 0.156 RESID 53 (V): C 176.425 176.425 176.536 -0.111 RESID 53 (V): CA 63.005 63.005 63.277 -0.272 RESID 53 (V): CB 32.723 32.723 32.024 0.699 RESID 54 (D): N 120.122 120.122 118.851 1.271 RESID 54 (D): HA 4.606 4.606 4.354 0.252 RESID 54 (D): C 176.471 176.471 176.569 -0.098 RESID 54 (D): CA 54.740 54.740 56.475 -1.735 RESID 54 (D): CB 41.158 41.158 40.759 0.399 RESID 55 (N): N 117.542 117.542 118.039 -0.497 RESID 55 (N): HA 4.767 4.767 4.561 0.206 RESID 55 (N): C 175.457 175.457 176.318 -0.861 RESID 55 (N): CA 53.082 53.082 52.656 0.426 RESID 55 (N): CB 38.700 38.700 39.484 -0.784 RESID 56 (A): N 122.962 122.962 129.652 -6.690 RESID 56 (A): HA 4.307 4.307 4.060 0.247 RESID 56 (A): C 178.144 178.144 177.941 0.203 RESID 56 (A): CA 53.189 53.189 54.283 -1.094 RESID 56 (A): CB 19.270 19.270 18.999 0.271 RESID 57 (H): N 114.258 114.258 115.920 -1.662 RESID 57 (H): HA 4.718 4.718 4.580 0.138 RESID 57 (H): C 174.283 174.283 173.688 0.595 RESID 57 (H): CA 55.538 55.538 54.461 1.077 RESID 57 (H): CB 29.348 29.348 30.474 -1.126 RESID 58 (A): N 122.364 122.364 123.671 -1.307 RESID 58 (A): HA 4.301 4.301 4.230 0.071 RESID 58 (A): C 176.549 176.549 176.948 -0.399 RESID 58 (A): CA 52.249 52.249 52.071 0.178 RESID 58 (A): CB 19.898 19.898 17.840 2.058 RESID 59 (R): N 120.664 120.664 125.880 -5.216 RESID 59 (R): HA 4.577 4.577 4.247 0.330 RESID 59 (R): C 174.047 174.047 174.573 -0.526 RESID 59 (R): CA 53.959 53.959 53.993 -0.034 RESID 59 (R): CB 34.241 34.241 31.083 3.158 RESID 60 (Y): N 117.222 117.222 126.242 -9.020 RESID 60 (Y): HA 5.403 5.403 4.403 1.000 RESID 60 (Y): C 176.206 176.206 174.643 1.563 RESID 60 (Y): CA 57.256 57.256 59.363 -2.107 RESID 60 (Y): CB 42.214 42.214 38.230 3.984 RESID 61 (F): N 117.727 117.727 120.753 -3.026 RESID 61 (F): HA 5.294 5.294 4.952 0.342 RESID 61 (F): C 174.358 174.358 175.602 -1.244 RESID 61 (F): CA 57.123 57.123 56.715 0.408 RESID 61 (F): CB 45.819 45.819 42.267 3.552 RESID 62 (I): N 118.711 118.711 119.142 -0.431 RESID 62 (I): HA 5.114 5.114 4.766 0.348 RESID 62 (I): C 174.937 174.937 175.040 -0.103 RESID 62 (I): CA 60.625 60.625 60.285 0.340 RESID 62 (I): CB 41.174 41.174 41.678 -0.504 RESID 63 (I): N 125.236 125.236 123.297 1.939 RESID 63 (I): HA 4.732 4.732 4.551 0.181 RESID 63 (I): C 176.218 176.218 174.148 2.070 RESID 63 (I): CA 59.821 59.821 59.624 0.197 RESID 63 (I): CB 42.541 42.541 43.104 -0.563 RESID 64 (H): N 127.707 127.707 120.525 7.182 RESID 64 (H): HA 4.553 4.553 4.313 0.240 RESID 64 (H): C 174.365 174.365 174.507 -0.142 RESID 64 (H): CA 53.539 53.539 54.879 -1.340 RESID 64 (H): CB 30.765 30.765 29.697 1.068 RESID 65 (A): N 131.873 131.873 127.983 3.890 RESID 65 (A): HA 4.555 4.555 4.333 0.222 RESID 65 (A): C 174.433 174.433 176.686 -2.253 RESID 65 (A): CA 50.374 50.374 51.549 -1.175 RESID 65 (A): CB 18.767 18.767 19.327 -0.560 RESID 66 (H): N 120.753 120.753 117.602 3.151 RESID 66 (H): HA 4.171 4.171 4.409 -0.238 RESID 66 (H): C 175.249 175.249 175.265 -0.016 RESID 66 (H): CA 57.499 57.499 58.477 -0.978 RESID 66 (H): CB 30.570 30.570 30.366 0.204 RESID 67 (K): N 117.601 117.601 120.391 -2.790 RESID 67 (K): HA 4.427 4.427 4.362 0.065 RESID 67 (K): C 174.799 174.799 175.893 -1.094 RESID 67 (K): CA 55.068 55.068 54.877 0.191 RESID 67 (K): CB 34.784 34.784 31.575 3.209 RESID 68 (L): N 127.238 127.238 125.255 1.983 RESID 68 (L): HA 4.447 4.447 4.414 0.033 RESID 68 (L): C 175.878 175.878 176.962 -1.084 RESID 68 (L): CA 54.463 54.463 53.933 0.530 RESID 68 (L): CB 41.572 41.572 42.340 -0.768 RESID 69 (L): N 123.968 123.968 121.087 2.881 RESID 69 (L): HA 4.515 4.515 4.612 -0.097 RESID 69 (L): C 176.630 176.630 176.195 0.435 RESID 69 (L): CA 55.204 55.204 53.692 1.512 RESID 69 (L): CB 42.232 42.232 42.422 -0.190 RESID 70 (D): N 122.630 122.630 123.097 -0.467 RESID 70 (D): HA 5.237 5.237 4.755 0.482 RESID 70 (D): CA 49.989 49.989 52.952 -2.963 RESID 70 (D): CB 42.502 42.502 41.260 1.242 RESID 71 (P): HA 4.307 4.307 4.345 -0.038 RESID 71 (P): C 177.095 177.095 176.985 0.110 RESID 71 (P): CA 62.552 62.552 63.798 -1.246 RESID 71 (P): CB 30.961 30.961 32.429 -1.468 RESID 72 (S): N 114.226 114.226 114.551 -0.325 RESID 72 (S): HA 4.455 4.455 4.351 0.104 RESID 72 (S): C 175.162 175.162 174.795 0.367 RESID 72 (S): CA 60.232 60.232 59.216 1.016 RESID 72 (S): CB 63.899 63.899 63.547 0.351 RESID 73 (E): N 121.971 121.971 120.463 1.508 RESID 73 (E): HA 4.408 4.408 4.520 -0.112 RESID 73 (E): C 176.312 176.312 176.215 0.097 RESID 73 (E): CA 56.613 56.613 55.031 1.582 RESID 73 (E): CB 30.879 30.879 31.314 -0.435 N HA C CA CB H RESID 3 (D): -0.024 -0.024 1.308 0.280 1.310 ----- RESID 4 (K): -3.440 0.018 0.438 -0.513 0.146 ----- RESID 5 (Q): -0.735 0.262 -0.702 -0.295 1.673 ----- RESID 6 (L): 6.257 0.469 0.626 -0.776 -0.222 ----- RESID 7 (L): 3.575 -0.286 1.437 4.057 -0.667 ----- RESID 8 (H): 5.242 0.878 ----- 0.170 5.062 ----- RESID 9 (I): -0.396 1.317 ----- -2.962 3.792 ----- RESID 10 (V): 6.512 0.803 ----- 0.688 1.828 ----- RESID 11 (V): -1.456 1.068 ----- -1.730 1.869 ----- RESID 12 (G): -2.175 ----- ----- 2.594 ----- ----- RESID 13 (G): -2.438 ----- -0.179 -0.234 ----- ----- RESID 14 (E): -2.320 0.050 1.452 -0.147 0.532 ----- RESID 15 (L): 1.466 -0.154 0.439 1.391 0.125 ----- RESID 16 (K): -0.386 -0.117 ----- -1.648 1.972 ----- RESID 17 (D): 3.443 0.339 ----- 0.562 -1.419 ----- RESID 18 (V): 2.129 0.774 -0.500 -3.375 2.264 ----- RESID 19 (A): 2.367 -0.200 0.470 1.344 -1.653 ----- RESID 20 (G): -1.604 ----- -0.757 -0.508 ----- ----- RESID 21 (V): -6.861 0.026 -0.160 -0.526 1.404 ----- RESID 22 (E): 0.090 0.026 ----- 0.224 0.570 ----- RESID 23 (F): 0.002 -0.107 0.009 0.845 0.314 ----- RESID 24 (R): -2.945 -0.252 0.307 1.147 -0.092 ----- RESID 25 (D): -0.002 -0.008 2.324 -0.586 -1.895 ----- RESID 26 (L): 3.853 -0.286 0.527 0.999 -0.972 ----- RESID 27 (S): 0.689 0.187 0.353 0.703 0.279 ----- RESID 28 (K): 0.999 0.240 0.983 -0.893 0.816 ----- RESID 29 (V): 0.067 0.078 ----- 1.807 2.767 ----- RESID 30 (E): -0.699 0.053 ----- -1.081 2.244 ----- RESID 31 (F): 0.413 -0.000 ----- -2.873 -3.163 ----- RESID 32 (V): 3.402 -0.095 ----- 0.600 -0.335 ----- RESID 33 (G): 1.495 ----- ----- 1.212 ----- ----- RESID 34 (A): -0.120 0.185 ----- -2.041 0.697 ----- RESID 35 (Y): -4.764 0.025 ----- 0.925 2.085 ----- RESID 36 (P): ----- 0.278 -1.294 -0.257 -0.332 ----- RESID 37 (S): -0.069 0.231 -0.262 0.038 1.511 ----- RESID 38 (Y): -2.123 -1.297 0.610 1.366 -0.971 ----- RESID 39 (D): -1.205 0.134 1.686 0.679 0.556 ----- RESID 40 (E): -1.911 -0.050 0.564 0.064 1.153 ----- RESID 41 (A): 0.823 -0.734 -0.813 -0.690 0.162 ----- RESID 42 (H): 0.246 -0.401 -0.198 1.099 0.111 ----- RESID 43 (K): -0.363 -0.353 ----- 1.915 0.657 ----- RESID 44 (A): -0.444 -0.039 1.556 0.093 1.344 ----- RESID 45 (W): -1.210 -0.783 -0.773 1.154 0.176 ----- RESID 46 (K): 0.025 -0.185 0.458 0.921 1.122 ----- RESID 47 (A): -3.296 -0.065 1.014 -0.499 0.058 ----- RESID 48 (K): -0.812 -0.237 0.099 -1.954 -1.724 ----- RESID 49 (A): -0.678 -0.384 0.744 -0.742 -0.657 ----- RESID 50 (Q): -1.553 0.022 -0.921 -0.809 -0.080 ----- RESID 51 (A): -1.232 0.159 0.132 -1.005 0.507 ----- RESID 52 (T): -1.967 0.016 0.878 1.569 1.185 ----- RESID 53 (V): -6.051 0.156 -0.111 -0.272 0.699 ----- RESID 54 (D): 1.271 0.252 -0.098 -1.735 0.399 ----- RESID 55 (N): -0.497 0.206 -0.861 0.426 -0.784 ----- RESID 56 (A): -6.690 0.247 0.203 -1.094 0.271 ----- RESID 57 (H): -1.662 0.138 0.595 1.077 -1.126 ----- RESID 58 (A): -1.307 0.071 -0.399 0.178 2.058 ----- RESID 59 (R): -5.216 0.330 -0.526 -0.034 3.158 ----- RESID 60 (Y): -9.020 1.000 1.563 -2.107 3.984 ----- RESID 61 (F): -3.026 0.342 -1.244 0.408 3.552 ----- RESID 62 (I): -0.431 0.348 -0.103 0.340 -0.504 ----- RESID 63 (I): 1.939 0.181 2.070 0.197 -0.563 ----- RESID 64 (H): 7.182 0.240 -0.142 -1.340 1.068 ----- RESID 65 (A): 3.890 0.222 -2.253 -1.175 -0.560 ----- RESID 66 (H): 3.151 -0.238 -0.016 -0.978 0.204 ----- RESID 67 (K): -2.790 0.065 -1.094 0.191 3.209 ----- RESID 68 (L): 1.983 0.033 -1.084 0.530 -0.768 ----- RESID 69 (L): 2.881 -0.097 0.435 1.512 -0.190 ----- RESID 70 (D): -0.467 0.482 ----- -2.963 1.242 ----- RESID 71 (P): ----- -0.038 0.110 -1.246 -1.468 ----- RESID 72 (S): -0.325 0.104 0.367 1.016 0.351 ----- RESID 73 (E): 1.508 -0.112 0.097 1.582 -0.435 ----- DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 69 Average Difference: 0.258 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 72 Average Difference: -0.061 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 55 Average Difference: -0.193 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 72 Average Difference: 0.032 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.615 ppm Count: 68 Average Difference: -0.580 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.539 -0.003 RESID 2 (P): C 176.988 176.988 176.085 0.903 RESID 2 (P): CA 63.332 63.332 62.673 0.659 RESID 2 (P): CB 32.241 32.241 32.344 -0.103 RESID 3 (D): N 120.121 120.121 122.952 -2.831 RESID 3 (D): HA 4.626 4.626 4.578 0.048 RESID 3 (D): C 176.550 176.550 176.200 0.350 RESID 3 (D): CA 54.584 54.584 53.653 0.931 RESID 3 (D): CB 41.274 41.274 40.517 0.757 RESID 4 (K): N 120.298 120.298 126.999 -6.701 RESID 4 (K): HA 4.451 4.451 4.402 0.049 RESID 4 (K): C 176.439 176.439 176.202 0.237 RESID 4 (K): CA 55.908 55.908 55.793 0.115 RESID 4 (K): CB 33.819 33.819 30.985 2.834 RESID 5 (Q): N 122.085 122.085 118.946 3.139 RESID 5 (Q): HA 4.463 4.463 4.336 0.127 RESID 5 (Q): C 175.305 175.305 176.159 -0.854 RESID 5 (Q): CA 56.317 56.317 55.273 1.044 RESID 5 (Q): CB 30.468 30.468 29.135 1.333 RESID 6 (L): N 127.607 127.607 122.577 5.030 RESID 6 (L): HA 4.773 4.773 4.381 0.392 RESID 6 (L): C 176.477 176.477 175.560 0.917 RESID 6 (L): CA 54.069 54.069 55.133 -1.063 RESID 6 (L): CB 42.540 42.540 42.464 0.076 RESID 7 (L): N 124.306 124.306 121.531 2.775 RESID 7 (L): HA 4.587 4.587 4.882 -0.295 RESID 7 (L): C 176.499 176.499 175.049 1.450 RESID 7 (L): CA 57.062 57.062 52.850 4.212 RESID 7 (L): CB 42.566 42.566 43.362 -0.796 RESID 8 (H): N 124.882 124.882 119.788 5.094 RESID 8 (H): HA 5.791 5.791 4.909 0.882 RESID 8 (H): CA 55.301 55.301 55.611 -0.310 RESID 8 (H): CB 33.539 33.539 28.932 4.607 RESID 9 (I): N 119.723 119.723 119.533 0.190 RESID 9 (I): HA 5.559 5.559 4.590 0.969 RESID 9 (I): CA 59.010 59.010 60.973 -1.963 RESID 9 (I): CB 42.600 42.600 39.150 3.450 RESID 10 (V): N 124.236 124.236 118.407 5.829 RESID 10 (V): HA 5.581 5.581 4.863 0.718 RESID 10 (V): CA 61.294 61.294 60.545 0.749 RESID 10 (V): CB 34.158 34.158 32.449 1.709 RESID 11 (V): N 119.677 119.677 117.678 1.999 RESID 11 (V): HA 5.743 5.743 5.024 0.719 RESID 11 (V): CA 58.090 58.090 59.254 -1.164 RESID 11 (V): CB 36.591 36.591 35.463 1.128 RESID 12 (G): N 107.410 107.410 107.456 -0.046 RESID 12 (G): CA 46.567 46.567 45.431 1.136 RESID 13 (G): N 103.550 103.550 107.478 -3.928 RESID 13 (G): C 172.290 172.290 172.737 -0.447 RESID 13 (G): CA 45.021 45.021 44.494 0.527 RESID 14 (E): N 118.735 118.735 121.056 -2.321 RESID 14 (E): HA 4.607 4.607 4.561 0.046 RESID 14 (E): C 177.819 177.819 176.593 1.226 RESID 14 (E): CA 56.488 56.488 56.551 -0.063 RESID 14 (E): CB 31.001 31.001 30.715 0.286 RESID 15 (L): N 125.767 125.767 124.202 1.565 RESID 15 (L): HA 4.872 4.872 4.818 0.054 RESID 15 (L): C 178.742 178.742 177.859 0.883 RESID 15 (L): CA 54.321 54.321 52.942 1.379 RESID 15 (L): CB 42.981 42.981 43.383 -0.402 RESID 16 (K): N 120.328 120.328 121.746 -1.418 RESID 16 (K): HA 4.157 4.157 4.095 0.062 RESID 16 (K): CA 57.359 57.359 59.550 -2.191 RESID 16 (K): CB 34.874 34.874 32.956 1.918 RESID 17 (D): N 121.541 121.541 115.810 5.731 RESID 17 (D): HA 4.864 4.864 4.785 0.079 RESID 17 (D): CA 53.484 53.484 52.724 0.760 RESID 17 (D): CB 40.908 40.908 43.441 -2.533 RESID 18 (V): N 117.413 117.413 118.051 -0.638 RESID 18 (V): HA 4.333 4.333 3.636 0.697 RESID 18 (V): C 175.600 175.600 176.471 -0.871 RESID 18 (V): CA 61.089 61.089 63.996 -2.907 RESID 18 (V): CB 34.254 34.254 31.994 2.260 RESID 19 (A): N 122.852 122.852 121.419 1.433 RESID 19 (A): HA 4.393 4.393 4.496 -0.103 RESID 19 (A): C 178.737 178.737 178.320 0.417 RESID 19 (A): CA 52.941 52.941 52.785 0.156 RESID 19 (A): CB 18.997 18.997 19.089 -0.092 RESID 20 (G): N 107.686 107.686 107.581 0.105 RESID 20 (G): C 173.316 173.316 174.263 -0.947 RESID 20 (G): CA 44.611 44.611 44.882 -0.271 RESID 21 (V): N 117.897 117.897 126.106 -8.209 RESID 21 (V): HA 3.950 3.950 3.863 0.087 RESID 21 (V): C 174.804 174.804 175.012 -0.208 RESID 21 (V): CA 62.027 62.027 62.227 -0.200 RESID 21 (V): CB 32.034 32.034 30.037 1.997 RESID 22 (E): N 124.637 124.637 123.764 0.873 RESID 22 (E): HA 4.320 4.320 4.315 0.005 RESID 22 (E): CA 54.905 54.905 54.181 0.724 RESID 22 (E): CB 32.883 32.883 31.815 1.068 RESID 23 (F): N 124.102 124.102 123.789 0.313 RESID 23 (F): HA 4.695 4.695 4.563 0.132 RESID 23 (F): C 177.013 177.013 176.793 0.220 RESID 23 (F): CA 59.019 59.019 59.107 -0.088 RESID 23 (F): CB 38.771 38.771 39.513 -0.742 RESID 24 (R): N 121.555 121.555 123.205 -1.650 RESID 24 (R): HA 3.868 3.868 4.118 -0.250 RESID 24 (R): C 176.567 176.567 176.280 0.287 RESID 24 (R): CA 59.302 59.302 58.293 1.009 RESID 24 (R): CB 30.855 30.855 31.122 -0.267 RESID 25 (D): N 116.629 116.629 113.484 3.145 RESID 25 (D): HA 4.791 4.791 4.735 0.056 RESID 25 (D): C 177.266 177.266 174.779 2.487 RESID 25 (D): CA 52.808 52.808 53.584 -0.776 RESID 25 (D): CB 41.962 41.962 43.445 -1.483 RESID 26 (L): N 125.814 125.814 121.745 4.069 RESID 26 (L): HA 3.956 3.956 4.234 -0.278 RESID 26 (L): C 178.850 178.850 178.307 0.543 RESID 26 (L): CA 57.354 57.354 55.569 1.785 RESID 26 (L): CB 40.910 40.910 42.370 -1.460 RESID 27 (S): N 113.793 113.793 114.664 -0.871 RESID 27 (S): HA 4.454 4.454 4.351 0.103 RESID 27 (S): C 175.696 175.696 174.961 0.735 RESID 27 (S): CA 60.804 60.804 60.163 0.641 RESID 27 (S): CB 63.311 63.311 63.456 -0.145 RESID 28 (K): N 120.122 120.122 120.000 0.122 RESID 28 (K): HA 4.621 4.621 4.512 0.109 RESID 28 (K): C 177.281 177.281 174.380 2.901 RESID 28 (K): CA 54.663 54.663 55.041 -0.378 RESID 28 (K): CB 33.076 33.076 32.545 0.531 RESID 29 (V): N 120.916 120.916 116.047 4.869 RESID 29 (V): HA 3.873 3.873 3.968 -0.095 RESID 29 (V): CA 63.625 63.625 59.761 3.864 RESID 29 (V): CB 32.440 32.440 32.610 -0.170 RESID 30 (E): N 127.248 127.248 124.875 2.373 RESID 30 (E): HA 4.394 4.394 4.514 -0.120 RESID 30 (E): CA 54.427 54.427 54.286 0.141 RESID 30 (E): CB 32.178 32.178 31.046 1.132 RESID 31 (F): N 126.351 126.351 125.551 0.800 RESID 31 (F): HA 4.476 4.476 4.503 -0.027 RESID 31 (F): CA 56.433 56.433 58.698 -2.265 RESID 31 (F): CB 35.635 35.635 37.974 -2.338 RESID 32 (V): N 128.354 128.354 123.493 4.861 RESID 32 (V): HA 3.867 3.867 3.859 0.008 RESID 32 (V): CA 64.020 64.020 63.824 0.196 RESID 32 (V): CB 32.074 32.074 32.230 -0.156 RESID 33 (G): N 107.690 107.690 105.649 2.041 RESID 33 (G): CA 45.766 45.766 44.606 1.160 RESID 34 (A): N 120.706 120.706 121.853 -1.147 RESID 34 (A): HA 5.154 5.154 4.885 0.269 RESID 34 (A): CA 49.819 49.819 51.780 -1.961 RESID 34 (A): CB 21.862 21.862 21.288 0.574 RESID 35 (Y): N 115.457 115.457 118.830 -3.373 RESID 35 (Y): HA 4.943 4.943 4.810 0.133 RESID 35 (Y): CA 56.327 56.327 55.707 0.620 RESID 35 (Y): CB 42.558 42.558 40.526 2.031 RESID 36 (P): HA 4.660 4.660 4.420 0.240 RESID 36 (P): C 174.733 174.733 176.060 -1.327 RESID 36 (P): CA 63.939 63.939 63.773 0.166 RESID 36 (P): CB 32.367 32.367 32.548 -0.181 RESID 37 (S): N 109.883 109.883 112.006 -2.123 RESID 37 (S): HA 4.819 4.819 4.680 0.139 RESID 37 (S): C 173.943 173.943 174.262 -0.319 RESID 37 (S): CA 56.502 56.502 55.956 0.546 RESID 37 (S): CB 66.351 66.351 64.827 1.524 RESID 38 (Y): N 122.819 122.819 127.105 -4.286 RESID 38 (Y): HA 3.051 3.051 4.250 -1.199 RESID 38 (Y): C 177.295 177.295 176.624 0.671 RESID 38 (Y): CA 62.073 62.073 61.290 0.783 RESID 38 (Y): CB 37.664 37.664 38.707 -1.043 RESID 39 (D): N 116.964 116.964 118.279 -1.315 RESID 39 (D): HA 4.221 4.221 4.263 -0.042 RESID 39 (D): C 179.740 179.740 178.221 1.519 RESID 39 (D): CA 57.754 57.754 56.640 1.114 RESID 39 (D): CB 40.895 40.895 40.438 0.457 RESID 40 (E): N 116.783 116.783 118.787 -2.004 RESID 40 (E): HA 3.969 3.969 3.998 -0.028 RESID 40 (E): C 178.947 178.947 178.229 0.718 RESID 40 (E): CA 59.212 59.212 58.908 0.304 RESID 40 (E): CB 30.282 30.282 29.021 1.261 RESID 41 (A): N 122.522 122.522 121.787 0.735 RESID 41 (A): HA 3.040 3.040 3.874 -0.834 RESID 41 (A): C 178.474 178.474 179.146 -0.672 RESID 41 (A): CA 54.115 54.115 54.695 -0.580 RESID 41 (A): CB 18.548 18.548 18.246 0.302 RESID 42 (H): N 118.486 118.486 117.417 1.069 RESID 42 (H): HA 3.850 3.850 4.102 -0.252 RESID 42 (H): C 177.400 177.400 177.068 0.332 RESID 42 (H): CA 60.187 60.187 58.834 1.353 RESID 42 (H): CB 29.999 29.999 29.695 0.304 RESID 43 (K): N 118.483 118.483 118.930 -0.447 RESID 43 (K): HA 3.855 3.855 4.042 -0.187 RESID 43 (K): CA 60.084 60.084 57.528 2.556 RESID 43 (K): CB 32.696 32.696 31.984 0.712 RESID 44 (A): N 121.891 121.891 122.404 -0.513 RESID 44 (A): HA 3.967 3.967 3.951 0.016 RESID 44 (A): C 180.412 180.412 178.765 1.647 RESID 44 (A): CA 54.705 54.705 54.658 0.047 RESID 44 (A): CB 19.059 19.059 17.746 1.313 RESID 45 (W): N 119.065 119.065 120.302 -1.237 RESID 45 (W): HA 3.434 3.434 4.204 -0.770 RESID 45 (W): C 176.748 176.748 177.449 -0.701 RESID 45 (W): CA 62.540 62.540 61.339 1.201 RESID 45 (W): CB 29.142 29.142 28.901 0.241 RESID 46 (K): N 119.011 119.011 118.389 0.622 RESID 46 (K): HA 2.943 2.943 3.266 -0.323 RESID 46 (K): C 178.523 178.523 178.012 0.511 RESID 46 (K): CA 59.287 59.287 57.770 1.517 RESID 46 (K): CB 32.537 32.537 31.071 1.466 RESID 47 (A): N 118.189 118.189 122.501 -4.312 RESID 47 (A): HA 3.960 3.960 4.015 -0.055 RESID 47 (A): C 180.604 180.604 179.568 1.036 RESID 47 (A): CA 54.203 54.203 54.865 -0.662 RESID 47 (A): CB 18.167 18.167 18.144 0.023 RESID 48 (K): N 116.778 116.778 117.901 -1.123 RESID 48 (K): HA 3.760 3.760 3.986 -0.226 RESID 48 (K): C 178.378 178.378 178.503 -0.125 RESID 48 (K): CA 55.937 55.937 57.977 -2.039 RESID 48 (K): CB 30.409 30.409 32.157 -1.748 RESID 49 (A): N 121.343 121.343 122.611 -1.268 RESID 49 (A): HA 3.760 3.760 4.131 -0.371 RESID 49 (A): C 180.075 180.075 179.163 0.912 RESID 49 (A): CA 54.077 54.077 54.885 -0.808 RESID 49 (A): CB 17.622 17.622 18.248 -0.626 RESID 50 (Q): N 114.507 114.507 115.911 -1.404 RESID 50 (Q): HA 4.119 4.119 4.048 0.071 RESID 50 (Q): C 176.838 176.838 178.450 -1.612 RESID 50 (Q): CA 56.643 56.643 57.839 -1.196 RESID 50 (Q): CB 28.810 28.810 28.738 0.072 RESID 51 (A): N 121.078 121.078 121.549 -0.471 RESID 51 (A): HA 4.378 4.378 4.293 0.085 RESID 51 (A): C 178.394 178.394 178.619 -0.225 RESID 51 (A): CA 52.823 52.823 54.104 -1.281 RESID 51 (A): CB 19.355 19.355 18.953 0.402 RESID 52 (T): N 111.735 111.735 110.586 1.149 RESID 52 (T): HA 4.443 4.443 4.526 -0.083 RESID 52 (T): C 175.345 175.345 175.167 0.178 RESID 52 (T): CA 61.884 61.884 60.212 1.672 RESID 52 (T): CB 69.455 69.455 68.934 0.521 RESID 53 (V): N 120.702 120.702 117.253 3.449 RESID 53 (V): HA 4.135 4.135 3.863 0.272 RESID 53 (V): C 176.425 176.425 176.676 -0.251 RESID 53 (V): CA 63.005 63.005 63.883 -0.878 RESID 53 (V): CB 32.723 32.723 31.580 1.143 RESID 54 (D): N 120.122 120.122 119.134 0.988 RESID 54 (D): HA 4.606 4.606 4.462 0.144 RESID 54 (D): C 176.471 176.471 176.157 0.314 RESID 54 (D): CA 54.740 54.740 55.326 -0.586 RESID 54 (D): CB 41.158 41.158 41.127 0.032 RESID 55 (N): N 117.542 117.542 118.868 -1.326 RESID 55 (N): HA 4.767 4.767 4.666 0.101 RESID 55 (N): C 175.457 175.457 174.687 0.770 RESID 55 (N): CA 53.082 53.082 52.725 0.357 RESID 55 (N): CB 38.700 38.700 39.236 -0.536 RESID 56 (A): N 122.962 122.962 129.822 -6.860 RESID 56 (A): HA 4.307 4.307 4.302 0.005 RESID 56 (A): C 178.144 178.144 177.496 0.648 RESID 56 (A): CA 53.189 53.189 53.258 -0.069 RESID 56 (A): CB 19.270 19.270 18.747 0.523 RESID 57 (H): N 114.258 114.258 115.253 -0.995 RESID 57 (H): HA 4.718 4.718 4.106 0.612 RESID 57 (H): C 174.283 174.283 174.345 -0.062 RESID 57 (H): CA 55.538 55.538 56.361 -0.823 RESID 57 (H): CB 29.348 29.348 28.046 1.302 RESID 58 (A): N 122.364 122.364 122.275 0.089 RESID 58 (A): HA 4.301 4.301 4.561 -0.260 RESID 58 (A): C 176.549 176.549 176.520 0.029 RESID 58 (A): CA 52.249 52.249 51.407 0.842 RESID 58 (A): CB 19.898 19.898 18.870 1.028 RESID 59 (R): N 120.664 120.664 124.135 -3.471 RESID 59 (R): HA 4.577 4.577 4.510 0.067 RESID 59 (R): C 174.047 174.047 174.899 -0.852 RESID 59 (R): CA 53.959 53.959 54.368 -0.409 RESID 59 (R): CB 34.241 34.241 30.958 3.283 RESID 60 (Y): N 117.222 117.222 124.148 -6.926 RESID 60 (Y): HA 5.403 5.403 4.724 0.679 RESID 60 (Y): C 176.206 176.206 175.149 1.057 RESID 60 (Y): CA 57.256 57.256 58.647 -1.391 RESID 60 (Y): CB 42.214 42.214 39.725 2.489 RESID 61 (F): N 117.727 117.727 121.745 -4.018 RESID 61 (F): HA 5.294 5.294 5.097 0.197 RESID 61 (F): C 174.358 174.358 174.257 0.101 RESID 61 (F): CA 57.123 57.123 57.189 -0.066 RESID 61 (F): CB 45.819 45.819 42.934 2.885 RESID 62 (I): N 118.711 118.711 118.713 -0.002 RESID 62 (I): HA 5.114 5.114 4.838 0.276 RESID 62 (I): C 174.937 174.937 174.967 -0.030 RESID 62 (I): CA 60.625 60.625 60.245 0.380 RESID 62 (I): CB 41.174 41.174 41.847 -0.673 RESID 63 (I): N 125.236 125.236 121.399 3.837 RESID 63 (I): HA 4.732 4.732 4.512 0.220 RESID 63 (I): C 176.218 176.218 174.421 1.797 RESID 63 (I): CA 59.821 59.821 59.391 0.430 RESID 63 (I): CB 42.541 42.541 42.749 -0.208 RESID 64 (H): N 127.707 127.707 119.147 8.560 RESID 64 (H): HA 4.553 4.553 4.116 0.437 RESID 64 (H): C 174.365 174.365 174.450 -0.085 RESID 64 (H): CA 53.539 53.539 55.267 -1.728 RESID 64 (H): CB 30.765 30.765 30.263 0.502 RESID 65 (A): N 131.873 131.873 127.291 4.582 RESID 65 (A): HA 4.555 4.555 4.503 0.052 RESID 65 (A): C 174.433 174.433 176.315 -1.882 RESID 65 (A): CA 50.374 50.374 51.843 -1.469 RESID 65 (A): CB 18.767 18.767 19.875 -1.108 RESID 66 (H): N 120.753 120.753 118.918 1.835 RESID 66 (H): HA 4.171 4.171 4.450 -0.279 RESID 66 (H): C 175.249 175.249 175.380 -0.131 RESID 66 (H): CA 57.499 57.499 58.408 -0.909 RESID 66 (H): CB 30.570 30.570 30.159 0.411 RESID 67 (K): N 117.601 117.601 120.085 -2.484 RESID 67 (K): HA 4.427 4.427 4.526 -0.099 RESID 67 (K): C 174.799 174.799 175.232 -0.433 RESID 67 (K): CA 55.068 55.068 55.275 -0.207 RESID 67 (K): CB 34.784 34.784 33.658 1.125 RESID 68 (L): N 127.238 127.238 124.688 2.550 RESID 68 (L): HA 4.447 4.447 4.542 -0.095 RESID 68 (L): C 175.878 175.878 177.163 -1.285 RESID 68 (L): CA 54.463 54.463 54.017 0.446 RESID 68 (L): CB 41.572 41.572 42.853 -1.281 RESID 69 (L): N 123.968 123.968 122.013 1.955 RESID 69 (L): HA 4.515 4.515 4.398 0.117 RESID 69 (L): C 176.630 176.630 176.309 0.321 RESID 69 (L): CA 55.204 55.204 54.993 0.211 RESID 69 (L): CB 42.232 42.232 41.537 0.695 RESID 70 (D): N 122.630 122.630 125.929 -3.299 RESID 70 (D): HA 5.237 5.237 4.885 0.352 RESID 70 (D): CA 49.989 49.989 51.189 -1.200 RESID 70 (D): CB 42.502 42.502 41.655 0.847 RESID 71 (P): HA 4.307 4.307 4.359 -0.052 RESID 71 (P): C 177.095 177.095 177.153 -0.058 RESID 71 (P): CA 62.552 62.552 64.027 -1.475 RESID 71 (P): CB 30.961 30.961 31.788 -0.827 RESID 72 (S): N 114.226 114.226 113.116 1.110 RESID 72 (S): HA 4.455 4.455 4.269 0.186 RESID 72 (S): C 175.162 175.162 175.453 -0.291 RESID 72 (S): CA 60.232 60.232 60.242 -0.010 RESID 72 (S): CB 63.899 63.899 63.307 0.592 RESID 73 (E): N 121.971 121.971 120.131 1.840 RESID 73 (E): HA 4.408 4.408 4.502 -0.094 RESID 73 (E): C 176.312 176.312 177.137 -0.825 RESID 73 (E): CA 56.613 56.613 56.085 0.528 RESID 73 (E): CB 30.879 30.879 31.559 -0.680 N HA C CA CB H RESID 3 (D): -2.831 0.048 0.350 0.931 0.757 ----- RESID 4 (K): -6.701 0.049 0.237 0.115 2.834 ----- RESID 5 (Q): 3.139 0.127 -0.854 1.044 1.333 ----- RESID 6 (L): 5.030 0.392 0.917 -1.063 0.076 ----- RESID 7 (L): 2.775 -0.295 1.450 4.212 -0.796 ----- RESID 8 (H): 5.094 0.882 ----- -0.310 4.607 ----- RESID 9 (I): 0.190 0.969 ----- -1.963 3.450 ----- RESID 10 (V): 5.829 0.718 ----- 0.749 1.709 ----- RESID 11 (V): 1.999 0.719 ----- -1.164 1.128 ----- RESID 12 (G): -0.046 ----- ----- 1.136 ----- ----- RESID 13 (G): -3.928 ----- -0.447 0.527 ----- ----- RESID 14 (E): -2.321 0.046 1.226 -0.063 0.286 ----- RESID 15 (L): 1.565 0.054 0.883 1.379 -0.402 ----- RESID 16 (K): -1.418 0.062 ----- -2.191 1.918 ----- RESID 17 (D): 5.731 0.079 ----- 0.760 -2.533 ----- RESID 18 (V): -0.638 0.697 -0.871 -2.907 2.260 ----- RESID 19 (A): 1.433 -0.103 0.417 0.156 -0.092 ----- RESID 20 (G): 0.105 ----- -0.947 -0.271 ----- ----- RESID 21 (V): -8.209 0.087 -0.208 -0.200 1.997 ----- RESID 22 (E): 0.873 0.005 ----- 0.724 1.068 ----- RESID 23 (F): 0.313 0.132 0.220 -0.088 -0.742 ----- RESID 24 (R): -1.650 -0.250 0.287 1.009 -0.267 ----- RESID 25 (D): 3.145 0.056 2.487 -0.776 -1.483 ----- RESID 26 (L): 4.069 -0.278 0.543 1.785 -1.460 ----- RESID 27 (S): -0.871 0.103 0.735 0.641 -0.145 ----- RESID 28 (K): 0.122 0.109 2.901 -0.378 0.531 ----- RESID 29 (V): 4.869 -0.095 ----- 3.864 -0.170 ----- RESID 30 (E): 2.373 -0.120 ----- 0.141 1.132 ----- RESID 31 (F): 0.800 -0.027 ----- -2.265 -2.338 ----- RESID 32 (V): 4.861 0.008 ----- 0.196 -0.156 ----- RESID 33 (G): 2.041 ----- ----- 1.160 ----- ----- RESID 34 (A): -1.147 0.269 ----- -1.961 0.574 ----- RESID 35 (Y): -3.373 0.133 ----- 0.620 2.031 ----- RESID 36 (P): ----- 0.240 -1.327 0.166 -0.181 ----- RESID 37 (S): -2.123 0.139 -0.319 0.546 1.524 ----- RESID 38 (Y): -4.286 -1.199 0.671 0.783 -1.043 ----- RESID 39 (D): -1.315 -0.042 1.519 1.114 0.457 ----- RESID 40 (E): -2.004 -0.028 0.718 0.304 1.261 ----- RESID 41 (A): 0.735 -0.834 -0.672 -0.580 0.302 ----- RESID 42 (H): 1.069 -0.252 0.332 1.353 0.304 ----- RESID 43 (K): -0.447 -0.187 ----- 2.556 0.712 ----- RESID 44 (A): -0.513 0.016 1.647 0.047 1.313 ----- RESID 45 (W): -1.237 -0.770 -0.701 1.201 0.241 ----- RESID 46 (K): 0.622 -0.323 0.511 1.517 1.466 ----- RESID 47 (A): -4.312 -0.055 1.036 -0.662 0.023 ----- RESID 48 (K): -1.123 -0.226 -0.125 -2.039 -1.748 ----- RESID 49 (A): -1.268 -0.371 0.912 -0.808 -0.626 ----- RESID 50 (Q): -1.404 0.071 -1.612 -1.196 0.072 ----- RESID 51 (A): -0.471 0.085 -0.225 -1.281 0.402 ----- RESID 52 (T): 1.149 -0.083 0.178 1.672 0.521 ----- RESID 53 (V): 3.449 0.272 -0.251 -0.878 1.143 ----- RESID 54 (D): 0.988 0.144 0.314 -0.586 0.032 ----- RESID 55 (N): -1.326 0.101 0.770 0.357 -0.536 ----- RESID 56 (A): -6.860 0.005 0.648 -0.069 0.523 ----- RESID 57 (H): -0.995 0.612 -0.062 -0.823 1.302 ----- RESID 58 (A): 0.089 -0.260 0.029 0.842 1.028 ----- RESID 59 (R): -3.471 0.067 -0.852 -0.409 3.283 ----- RESID 60 (Y): -6.926 0.679 1.057 -1.391 2.489 ----- RESID 61 (F): -4.018 0.197 0.101 -0.066 2.885 ----- RESID 62 (I): -0.002 0.276 -0.030 0.380 -0.673 ----- RESID 63 (I): 3.837 0.220 1.797 0.430 -0.208 ----- RESID 64 (H): 8.560 0.437 -0.085 -1.728 0.502 ----- RESID 65 (A): 4.582 0.052 -1.882 -1.469 -1.108 ----- RESID 66 (H): 1.835 -0.279 -0.131 -0.909 0.411 ----- RESID 67 (K): -2.484 -0.099 -0.433 -0.207 1.125 ----- RESID 68 (L): 2.550 -0.095 -1.285 0.446 -1.281 ----- RESID 69 (L): 1.955 0.117 0.321 0.211 0.695 ----- RESID 70 (D): -3.299 0.352 ----- -1.200 0.847 ----- RESID 71 (P): ----- -0.052 -0.058 -1.475 -0.827 ----- RESID 72 (S): 1.110 0.186 -0.291 -0.010 0.592 ----- RESID 73 (E): 1.840 -0.094 -0.825 0.528 -0.680 ----- DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 69 Average Difference: -0.112 +/- 3.274 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 72 Average Difference: -0.050 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 55 Average Difference: -0.211 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 72 Average Difference: -0.040 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 68 Average Difference: -0.493 +/- 1.340 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.485 0.051 RESID 2 (P): C 176.988 176.988 176.450 0.538 RESID 2 (P): CA 63.332 63.332 62.198 1.134 RESID 2 (P): CB 32.241 32.241 32.355 -0.114 RESID 3 (D): N 120.121 120.121 120.527 -0.406 RESID 3 (D): HA 4.626 4.626 4.512 0.114 RESID 3 (D): C 176.550 176.550 175.370 1.180 RESID 3 (D): CA 54.584 54.584 54.400 0.184 RESID 3 (D): CB 41.274 41.274 40.108 1.165 RESID 4 (K): N 120.298 120.298 125.953 -5.655 RESID 4 (K): HA 4.451 4.451 4.641 -0.190 RESID 4 (K): C 176.439 176.439 175.964 0.475 RESID 4 (K): CA 55.908 55.908 55.292 0.616 RESID 4 (K): CB 33.819 33.819 31.788 2.031 RESID 5 (Q): N 122.085 122.085 122.101 -0.016 RESID 5 (Q): HA 4.463 4.463 4.498 -0.035 RESID 5 (Q): C 175.305 175.305 175.001 0.304 RESID 5 (Q): CA 56.317 56.317 55.238 1.079 RESID 5 (Q): CB 30.468 30.468 29.332 1.136 RESID 6 (L): N 127.607 127.607 122.115 5.492 RESID 6 (L): HA 4.773 4.773 4.604 0.170 RESID 6 (L): C 176.477 176.477 175.930 0.547 RESID 6 (L): CA 54.069 54.069 55.224 -1.155 RESID 6 (L): CB 42.540 42.540 43.003 -0.463 RESID 7 (L): N 124.306 124.306 121.880 2.426 RESID 7 (L): HA 4.587 4.587 4.962 -0.375 RESID 7 (L): C 176.499 176.499 175.407 1.092 RESID 7 (L): CA 57.062 57.062 53.504 3.558 RESID 7 (L): CB 42.566 42.566 43.193 -0.627 RESID 8 (H): N 124.882 124.882 119.557 5.325 RESID 8 (H): HA 5.791 5.791 5.152 0.639 RESID 8 (H): CA 55.301 55.301 55.130 0.171 RESID 8 (H): CB 33.539 33.539 29.237 4.302 RESID 9 (I): N 119.723 119.723 119.906 -0.183 RESID 9 (I): HA 5.559 5.559 4.247 1.312 RESID 9 (I): CA 59.010 59.010 61.976 -2.966 RESID 9 (I): CB 42.600 42.600 38.790 3.810 RESID 10 (V): N 124.236 124.236 115.613 8.623 RESID 10 (V): HA 5.581 5.581 4.787 0.794 RESID 10 (V): CA 61.294 61.294 60.457 0.837 RESID 10 (V): CB 34.158 34.158 33.822 0.336 RESID 11 (V): N 119.677 119.677 123.979 -4.302 RESID 11 (V): HA 5.743 5.743 4.519 1.224 RESID 11 (V): CA 58.090 58.090 59.826 -1.736 RESID 11 (V): CB 36.591 36.591 35.120 1.471 RESID 12 (G): N 107.410 107.410 111.734 -4.324 RESID 12 (G): CA 46.567 46.567 43.520 3.047 RESID 13 (G): N 103.550 103.550 105.202 -1.652 RESID 13 (G): C 172.290 172.290 172.192 0.098 RESID 13 (G): CA 45.021 45.021 45.033 -0.013 RESID 14 (E): N 118.735 118.735 120.314 -1.579 RESID 14 (E): HA 4.607 4.607 4.541 0.066 RESID 14 (E): C 177.819 177.819 176.212 1.607 RESID 14 (E): CA 56.488 56.488 56.262 0.226 RESID 14 (E): CB 31.001 31.001 30.946 0.055 RESID 15 (L): N 125.767 125.767 124.325 1.442 RESID 15 (L): HA 4.872 4.872 4.750 0.122 RESID 15 (L): C 178.742 178.742 177.290 1.452 RESID 15 (L): CA 54.321 54.321 52.934 1.387 RESID 15 (L): CB 42.981 42.981 42.636 0.345 RESID 16 (K): N 120.328 120.328 119.916 0.412 RESID 16 (K): HA 4.157 4.157 4.038 0.119 RESID 16 (K): CA 57.359 57.359 58.242 -0.883 RESID 16 (K): CB 34.874 34.874 33.119 1.755 RESID 17 (D): N 121.541 121.541 116.119 5.422 RESID 17 (D): HA 4.864 4.864 4.724 0.140 RESID 17 (D): CA 53.484 53.484 52.335 1.149 RESID 17 (D): CB 40.908 40.908 43.763 -2.855 RESID 18 (V): N 117.413 117.413 117.819 -0.406 RESID 18 (V): HA 4.333 4.333 4.100 0.233 RESID 18 (V): C 175.600 175.600 176.532 -0.932 RESID 18 (V): CA 61.089 61.089 64.544 -3.455 RESID 18 (V): CB 34.254 34.254 31.835 2.419 RESID 19 (A): N 122.852 122.852 121.498 1.354 RESID 19 (A): HA 4.393 4.393 4.520 -0.127 RESID 19 (A): C 178.737 178.737 178.260 0.477 RESID 19 (A): CA 52.941 52.941 52.556 0.385 RESID 19 (A): CB 18.997 18.997 19.916 -0.919 RESID 20 (G): N 107.686 107.686 107.558 0.128 RESID 20 (G): C 173.316 173.316 174.286 -0.970 RESID 20 (G): CA 44.611 44.611 44.672 -0.061 RESID 21 (V): N 117.897 117.897 125.617 -7.720 RESID 21 (V): HA 3.950 3.950 3.997 -0.047 RESID 21 (V): C 174.804 174.804 175.185 -0.381 RESID 21 (V): CA 62.027 62.027 62.082 -0.055 RESID 21 (V): CB 32.034 32.034 30.352 1.682 RESID 22 (E): N 124.637 124.637 122.800 1.837 RESID 22 (E): HA 4.320 4.320 4.301 0.019 RESID 22 (E): CA 54.905 54.905 54.065 0.840 RESID 22 (E): CB 32.883 32.883 31.780 1.103 RESID 23 (F): N 124.102 124.102 123.793 0.309 RESID 23 (F): HA 4.695 4.695 4.708 -0.013 RESID 23 (F): C 177.013 177.013 177.076 -0.063 RESID 23 (F): CA 59.019 59.019 58.078 0.941 RESID 23 (F): CB 38.771 38.771 38.827 -0.056 RESID 24 (R): N 121.555 121.555 125.399 -3.844 RESID 24 (R): HA 3.868 3.868 4.061 -0.193 RESID 24 (R): C 176.567 176.567 176.204 0.363 RESID 24 (R): CA 59.302 59.302 58.286 1.016 RESID 24 (R): CB 30.855 30.855 30.989 -0.134 RESID 25 (D): N 116.629 116.629 114.727 1.902 RESID 25 (D): HA 4.791 4.791 4.742 0.049 RESID 25 (D): C 177.266 177.266 174.991 2.275 RESID 25 (D): CA 52.808 52.808 53.552 -0.744 RESID 25 (D): CB 41.962 41.962 42.910 -0.948 RESID 26 (L): N 125.814 125.814 124.061 1.753 RESID 26 (L): HA 3.956 3.956 4.331 -0.375 RESID 26 (L): C 178.850 178.850 177.419 1.431 RESID 26 (L): CA 57.354 57.354 56.117 1.237 RESID 26 (L): CB 40.910 40.910 41.350 -0.440 RESID 27 (S): N 113.793 113.793 114.452 -0.659 RESID 27 (S): HA 4.454 4.454 4.362 0.092 RESID 27 (S): C 175.696 175.696 175.709 -0.013 RESID 27 (S): CA 60.804 60.804 59.656 1.148 RESID 27 (S): CB 63.311 63.311 63.491 -0.180 RESID 28 (K): N 120.122 120.122 120.002 0.120 RESID 28 (K): HA 4.621 4.621 4.211 0.410 RESID 28 (K): C 177.281 177.281 176.733 0.548 RESID 28 (K): CA 54.663 54.663 55.659 -0.996 RESID 28 (K): CB 33.076 33.076 32.403 0.673 RESID 29 (V): N 120.916 120.916 120.381 0.535 RESID 29 (V): HA 3.873 3.873 3.677 0.196 RESID 29 (V): CA 63.625 63.625 62.240 1.385 RESID 29 (V): CB 32.440 32.440 29.660 2.780 RESID 30 (E): N 127.248 127.248 127.884 -0.636 RESID 30 (E): HA 4.394 4.394 4.397 -0.003 RESID 30 (E): CA 54.427 54.427 55.165 -0.738 RESID 30 (E): CB 32.178 32.178 30.227 1.950 RESID 31 (F): N 126.351 126.351 127.112 -0.761 RESID 31 (F): HA 4.476 4.476 4.429 0.047 RESID 31 (F): CA 56.433 56.433 59.031 -2.598 RESID 31 (F): CB 35.635 35.635 38.656 -3.021 RESID 32 (V): N 128.354 128.354 122.621 5.733 RESID 32 (V): HA 3.867 3.867 3.912 -0.045 RESID 32 (V): CA 64.020 64.020 63.806 0.213 RESID 32 (V): CB 32.074 32.074 32.084 -0.009 RESID 33 (G): N 107.690 107.690 106.390 1.300 RESID 33 (G): CA 45.766 45.766 44.797 0.969 RESID 34 (A): N 120.706 120.706 122.237 -1.531 RESID 34 (A): HA 5.154 5.154 4.819 0.335 RESID 34 (A): CA 49.819 49.819 52.058 -2.239 RESID 34 (A): CB 21.862 21.862 21.223 0.639 RESID 35 (Y): N 115.457 115.457 119.827 -4.370 RESID 35 (Y): HA 4.943 4.943 4.845 0.098 RESID 35 (Y): CA 56.327 56.327 55.265 1.062 RESID 35 (Y): CB 42.558 42.558 40.329 2.229 RESID 36 (P): HA 4.660 4.660 4.488 0.172 RESID 36 (P): C 174.733 174.733 175.491 -0.758 RESID 36 (P): CA 63.939 63.939 63.441 0.498 RESID 36 (P): CB 32.367 32.367 32.191 0.175 RESID 37 (S): N 109.883 109.883 113.193 -3.310 RESID 37 (S): HA 4.819 4.819 4.803 0.016 RESID 37 (S): C 173.943 173.943 174.417 -0.474 RESID 37 (S): CA 56.502 56.502 56.828 -0.326 RESID 37 (S): CB 66.351 66.351 66.043 0.308 RESID 38 (Y): N 122.819 122.819 126.405 -3.586 RESID 38 (Y): HA 3.051 3.051 4.165 -1.114 RESID 38 (Y): C 177.295 177.295 176.906 0.389 RESID 38 (Y): CA 62.073 62.073 61.526 0.547 RESID 38 (Y): CB 37.664 37.664 38.419 -0.755 RESID 39 (D): N 116.964 116.964 118.061 -1.097 RESID 39 (D): HA 4.221 4.221 4.182 0.039 RESID 39 (D): C 179.740 179.740 178.303 1.437 RESID 39 (D): CA 57.754 57.754 57.569 0.185 RESID 39 (D): CB 40.895 40.895 40.352 0.543 RESID 40 (E): N 116.783 116.783 118.412 -1.629 RESID 40 (E): HA 3.969 3.969 3.938 0.031 RESID 40 (E): C 178.947 178.947 178.355 0.592 RESID 40 (E): CA 59.212 59.212 58.987 0.225 RESID 40 (E): CB 30.282 30.282 28.967 1.315 RESID 41 (A): N 122.522 122.522 121.494 1.028 RESID 41 (A): HA 3.040 3.040 4.171 -1.131 RESID 41 (A): C 178.474 178.474 179.233 -0.759 RESID 41 (A): CA 54.115 54.115 54.889 -0.774 RESID 41 (A): CB 18.548 18.548 18.400 0.148 RESID 42 (H): N 118.486 118.486 117.473 1.013 RESID 42 (H): HA 3.850 3.850 4.150 -0.300 RESID 42 (H): C 177.400 177.400 177.225 0.175 RESID 42 (H): CA 60.187 60.187 58.552 1.635 RESID 42 (H): CB 29.999 29.999 29.625 0.374 RESID 43 (K): N 118.483 118.483 119.184 -0.701 RESID 43 (K): HA 3.855 3.855 4.133 -0.278 RESID 43 (K): CA 60.084 60.084 57.658 2.426 RESID 43 (K): CB 32.696 32.696 31.967 0.729 RESID 44 (A): N 121.891 121.891 122.779 -0.888 RESID 44 (A): HA 3.967 3.967 4.026 -0.059 RESID 44 (A): C 180.412 180.412 178.763 1.649 RESID 44 (A): CA 54.705 54.705 54.999 -0.294 RESID 44 (A): CB 19.059 19.059 18.022 1.037 RESID 45 (W): N 119.065 119.065 120.106 -1.041 RESID 45 (W): HA 3.434 3.434 4.409 -0.975 RESID 45 (W): C 176.748 176.748 177.726 -0.978 RESID 45 (W): CA 62.540 62.540 61.053 1.487 RESID 45 (W): CB 29.142 29.142 29.098 0.044 RESID 46 (K): N 119.011 119.011 119.016 -0.005 RESID 46 (K): HA 2.943 2.943 2.933 0.010 RESID 46 (K): C 178.523 178.523 178.288 0.235 RESID 46 (K): CA 59.287 59.287 58.419 0.868 RESID 46 (K): CB 32.537 32.537 31.425 1.112 RESID 47 (A): N 118.189 118.189 121.635 -3.446 RESID 47 (A): HA 3.960 3.960 3.947 0.013 RESID 47 (A): C 180.604 180.604 179.758 0.846 RESID 47 (A): CA 54.203 54.203 55.011 -0.808 RESID 47 (A): CB 18.167 18.167 18.189 -0.022 RESID 48 (K): N 116.778 116.778 117.040 -0.262 RESID 48 (K): HA 3.760 3.760 4.010 -0.250 RESID 48 (K): C 178.378 178.378 178.514 -0.136 RESID 48 (K): CA 55.937 55.937 57.782 -1.845 RESID 48 (K): CB 30.409 30.409 32.401 -1.992 RESID 49 (A): N 121.343 121.343 122.308 -0.965 RESID 49 (A): HA 3.760 3.760 4.124 -0.364 RESID 49 (A): C 180.075 180.075 179.762 0.313 RESID 49 (A): CA 54.077 54.077 54.454 -0.377 RESID 49 (A): CB 17.622 17.622 18.341 -0.719 RESID 50 (Q): N 114.507 114.507 116.514 -2.007 RESID 50 (Q): HA 4.119 4.119 4.083 0.036 RESID 50 (Q): C 176.838 176.838 177.003 -0.165 RESID 50 (Q): CA 56.643 56.643 57.215 -0.572 RESID 50 (Q): CB 28.810 28.810 28.866 -0.056 RESID 51 (A): N 121.078 121.078 121.695 -0.617 RESID 51 (A): HA 4.378 4.378 4.275 0.103 RESID 51 (A): C 178.394 178.394 178.435 -0.041 RESID 51 (A): CA 52.823 52.823 53.993 -1.171 RESID 51 (A): CB 19.355 19.355 19.086 0.269 RESID 52 (T): N 111.735 111.735 111.207 0.528 RESID 52 (T): HA 4.443 4.443 4.310 0.133 RESID 52 (T): C 175.345 175.345 174.744 0.601 RESID 52 (T): CA 61.884 61.884 60.950 0.934 RESID 52 (T): CB 69.455 69.455 67.306 2.149 RESID 53 (V): N 120.702 120.702 122.119 -1.417 RESID 53 (V): HA 4.135 4.135 3.808 0.327 RESID 53 (V): C 176.425 176.425 176.818 -0.393 RESID 53 (V): CA 63.005 63.005 64.296 -1.291 RESID 53 (V): CB 32.723 32.723 31.371 1.352 RESID 54 (D): N 120.122 120.122 118.477 1.645 RESID 54 (D): HA 4.606 4.606 4.466 0.140 RESID 54 (D): C 176.471 176.471 176.045 0.426 RESID 54 (D): CA 54.740 54.740 55.097 -0.357 RESID 54 (D): CB 41.158 41.158 41.283 -0.125 RESID 55 (N): N 117.542 117.542 118.007 -0.465 RESID 55 (N): HA 4.767 4.767 4.683 0.084 RESID 55 (N): C 175.457 175.457 174.732 0.725 RESID 55 (N): CA 53.082 53.082 53.764 -0.682 RESID 55 (N): CB 38.700 38.700 39.500 -0.800 RESID 56 (A): N 122.962 122.962 125.216 -2.254 RESID 56 (A): HA 4.307 4.307 4.105 0.202 RESID 56 (A): C 178.144 178.144 177.821 0.323 RESID 56 (A): CA 53.189 53.189 54.066 -0.876 RESID 56 (A): CB 19.270 19.270 19.345 -0.075 RESID 57 (H): N 114.258 114.258 113.692 0.566 RESID 57 (H): HA 4.718 4.718 4.724 -0.006 RESID 57 (H): C 174.283 174.283 173.698 0.585 RESID 57 (H): CA 55.538 55.538 55.106 0.432 RESID 57 (H): CB 29.348 29.348 31.366 -2.018 RESID 58 (A): N 122.364 122.364 124.482 -2.118 RESID 58 (A): HA 4.301 4.301 4.674 -0.373 RESID 58 (A): C 176.549 176.549 176.510 0.039 RESID 58 (A): CA 52.249 52.249 51.694 0.555 RESID 58 (A): CB 19.898 19.898 18.999 0.899 RESID 59 (R): N 120.664 120.664 123.729 -3.065 RESID 59 (R): HA 4.577 4.577 4.550 0.027 RESID 59 (R): C 174.047 174.047 174.826 -0.779 RESID 59 (R): CA 53.959 53.959 53.442 0.517 RESID 59 (R): CB 34.241 34.241 31.436 2.805 RESID 60 (Y): N 117.222 117.222 124.002 -6.780 RESID 60 (Y): HA 5.403 5.403 4.530 0.873 RESID 60 (Y): C 176.206 176.206 174.804 1.402 RESID 60 (Y): CA 57.256 57.256 58.059 -0.803 RESID 60 (Y): CB 42.214 42.214 37.455 4.759 RESID 61 (F): N 117.727 117.727 122.237 -4.510 RESID 61 (F): HA 5.294 5.294 5.004 0.290 RESID 61 (F): C 174.358 174.358 175.917 -1.559 RESID 61 (F): CA 57.123 57.123 57.018 0.105 RESID 61 (F): CB 45.819 45.819 41.204 4.615 RESID 62 (I): N 118.711 118.711 118.774 -0.063 RESID 62 (I): HA 5.114 5.114 4.609 0.505 RESID 62 (I): C 174.937 174.937 175.214 -0.277 RESID 62 (I): CA 60.625 60.625 60.278 0.347 RESID 62 (I): CB 41.174 41.174 41.491 -0.317 RESID 63 (I): N 125.236 125.236 122.082 3.154 RESID 63 (I): HA 4.732 4.732 4.530 0.202 RESID 63 (I): C 176.218 176.218 174.390 1.828 RESID 63 (I): CA 59.821 59.821 59.684 0.137 RESID 63 (I): CB 42.541 42.541 42.716 -0.175 RESID 64 (H): N 127.707 127.707 121.410 6.297 RESID 64 (H): HA 4.553 4.553 4.318 0.235 RESID 64 (H): C 174.365 174.365 174.194 0.171 RESID 64 (H): CA 53.539 53.539 54.314 -0.775 RESID 64 (H): CB 30.765 30.765 29.158 1.607 RESID 65 (A): N 131.873 131.873 128.298 3.575 RESID 65 (A): HA 4.555 4.555 4.555 -0.000 RESID 65 (A): C 174.433 174.433 175.242 -0.809 RESID 65 (A): CA 50.374 50.374 51.242 -0.868 RESID 65 (A): CB 18.767 18.767 18.969 -0.202 RESID 66 (H): N 120.753 120.753 120.856 -0.103 RESID 66 (H): HA 4.171 4.171 4.586 -0.415 RESID 66 (H): C 175.249 175.249 174.757 0.492 RESID 66 (H): CA 57.499 57.499 57.166 0.333 RESID 66 (H): CB 30.570 30.570 31.646 -1.076 RESID 67 (K): N 117.601 117.601 122.966 -5.365 RESID 67 (K): HA 4.427 4.427 4.440 -0.013 RESID 67 (K): C 174.799 174.799 175.495 -0.696 RESID 67 (K): CA 55.068 55.068 55.727 -0.659 RESID 67 (K): CB 34.784 34.784 31.831 2.953 RESID 68 (L): N 127.238 127.238 125.155 2.083 RESID 68 (L): HA 4.447 4.447 4.478 -0.031 RESID 68 (L): C 175.878 175.878 176.887 -1.009 RESID 68 (L): CA 54.463 54.463 53.050 1.413 RESID 68 (L): CB 41.572 41.572 42.617 -1.045 RESID 69 (L): N 123.968 123.968 123.162 0.806 RESID 69 (L): HA 4.515 4.515 4.315 0.200 RESID 69 (L): C 176.630 176.630 176.452 0.178 RESID 69 (L): CA 55.204 55.204 54.838 0.366 RESID 69 (L): CB 42.232 42.232 41.755 0.477 RESID 70 (D): N 122.630 122.630 127.457 -4.827 RESID 70 (D): HA 5.237 5.237 4.923 0.314 RESID 70 (D): CA 49.989 49.989 52.153 -2.164 RESID 70 (D): CB 42.502 42.502 41.675 0.827 RESID 71 (P): HA 4.307 4.307 4.890 -0.583 RESID 71 (P): C 177.095 177.095 177.132 -0.037 RESID 71 (P): CA 62.552 62.552 63.152 -0.600 RESID 71 (P): CB 30.961 30.961 32.459 -1.498 RESID 72 (S): N 114.226 114.226 113.626 0.600 RESID 72 (S): HA 4.455 4.455 4.333 0.122 RESID 72 (S): C 175.162 175.162 175.839 -0.677 RESID 72 (S): CA 60.232 60.232 59.938 0.294 RESID 72 (S): CB 63.899 63.899 63.296 0.603 RESID 73 (E): N 121.971 121.971 119.983 1.988 RESID 73 (E): HA 4.408 4.408 4.386 0.022 RESID 73 (E): C 176.312 176.312 176.526 -0.214 RESID 73 (E): CA 56.613 56.613 56.214 0.399 RESID 73 (E): CB 30.879 30.879 30.303 0.576 N HA C CA CB H RESID 3 (D): -0.406 0.114 1.180 0.184 1.165 ----- RESID 4 (K): -5.655 -0.190 0.475 0.616 2.031 ----- RESID 5 (Q): -0.016 -0.035 0.304 1.079 1.136 ----- RESID 6 (L): 5.492 0.170 0.547 -1.155 -0.463 ----- RESID 7 (L): 2.426 -0.375 1.092 3.558 -0.627 ----- RESID 8 (H): 5.325 0.639 ----- 0.171 4.302 ----- RESID 9 (I): -0.183 1.312 ----- -2.966 3.810 ----- RESID 10 (V): 8.623 0.794 ----- 0.837 0.336 ----- RESID 11 (V): -4.302 1.224 ----- -1.736 1.471 ----- RESID 12 (G): -4.324 ----- ----- 3.047 ----- ----- RESID 13 (G): -1.652 ----- 0.098 -0.013 ----- ----- RESID 14 (E): -1.579 0.066 1.607 0.226 0.055 ----- RESID 15 (L): 1.442 0.122 1.452 1.387 0.345 ----- RESID 16 (K): 0.412 0.119 ----- -0.883 1.755 ----- RESID 17 (D): 5.422 0.140 ----- 1.149 -2.855 ----- RESID 18 (V): -0.406 0.233 -0.932 -3.455 2.419 ----- RESID 19 (A): 1.354 -0.127 0.477 0.385 -0.919 ----- RESID 20 (G): 0.128 ----- -0.970 -0.061 ----- ----- RESID 21 (V): -7.720 -0.047 -0.381 -0.055 1.682 ----- RESID 22 (E): 1.837 0.019 ----- 0.840 1.103 ----- RESID 23 (F): 0.309 -0.013 -0.063 0.941 -0.056 ----- RESID 24 (R): -3.844 -0.193 0.363 1.016 -0.134 ----- RESID 25 (D): 1.902 0.049 2.275 -0.744 -0.948 ----- RESID 26 (L): 1.753 -0.375 1.431 1.237 -0.440 ----- RESID 27 (S): -0.659 0.092 -0.013 1.148 -0.180 ----- RESID 28 (K): 0.120 0.410 0.548 -0.996 0.673 ----- RESID 29 (V): 0.535 0.196 ----- 1.385 2.780 ----- RESID 30 (E): -0.636 -0.003 ----- -0.738 1.950 ----- RESID 31 (F): -0.761 0.047 ----- -2.598 -3.021 ----- RESID 32 (V): 5.733 -0.045 ----- 0.213 -0.009 ----- RESID 33 (G): 1.300 ----- ----- 0.969 ----- ----- RESID 34 (A): -1.531 0.335 ----- -2.239 0.639 ----- RESID 35 (Y): -4.370 0.098 ----- 1.062 2.229 ----- RESID 36 (P): ----- 0.172 -0.758 0.498 0.175 ----- RESID 37 (S): -3.310 0.016 -0.474 -0.326 0.308 ----- RESID 38 (Y): -3.586 -1.114 0.389 0.547 -0.755 ----- RESID 39 (D): -1.097 0.039 1.437 0.185 0.543 ----- RESID 40 (E): -1.629 0.031 0.592 0.225 1.315 ----- RESID 41 (A): 1.028 -1.131 -0.759 -0.774 0.148 ----- RESID 42 (H): 1.013 -0.300 0.175 1.635 0.374 ----- RESID 43 (K): -0.701 -0.278 ----- 2.426 0.729 ----- RESID 44 (A): -0.888 -0.059 1.649 -0.294 1.037 ----- RESID 45 (W): -1.041 -0.975 -0.978 1.487 0.044 ----- RESID 46 (K): -0.005 0.010 0.235 0.868 1.112 ----- RESID 47 (A): -3.446 0.013 0.846 -0.808 -0.022 ----- RESID 48 (K): -0.262 -0.250 -0.136 -1.845 -1.992 ----- RESID 49 (A): -0.965 -0.364 0.313 -0.377 -0.719 ----- RESID 50 (Q): -2.007 0.036 -0.165 -0.572 -0.056 ----- RESID 51 (A): -0.617 0.103 -0.041 -1.171 0.269 ----- RESID 52 (T): 0.528 0.133 0.601 0.934 2.149 ----- RESID 53 (V): -1.417 0.327 -0.393 -1.291 1.352 ----- RESID 54 (D): 1.645 0.140 0.426 -0.357 -0.125 ----- RESID 55 (N): -0.465 0.084 0.725 -0.682 -0.800 ----- RESID 56 (A): -2.254 0.202 0.323 -0.876 -0.075 ----- RESID 57 (H): 0.566 -0.006 0.585 0.432 -2.018 ----- RESID 58 (A): -2.118 -0.373 0.039 0.555 0.899 ----- RESID 59 (R): -3.065 0.027 -0.779 0.517 2.805 ----- RESID 60 (Y): -6.780 0.873 1.402 -0.803 4.759 ----- RESID 61 (F): -4.510 0.290 -1.559 0.105 4.615 ----- RESID 62 (I): -0.063 0.505 -0.277 0.347 -0.317 ----- RESID 63 (I): 3.154 0.202 1.828 0.137 -0.175 ----- RESID 64 (H): 6.297 0.235 0.171 -0.775 1.607 ----- RESID 65 (A): 3.575 -0.000 -0.809 -0.868 -0.202 ----- RESID 66 (H): -0.103 -0.415 0.492 0.333 -1.076 ----- RESID 67 (K): -5.365 -0.013 -0.696 -0.659 2.953 ----- RESID 68 (L): 2.083 -0.031 -1.009 1.413 -1.045 ----- RESID 69 (L): 0.806 0.200 0.178 0.366 0.477 ----- RESID 70 (D): -4.827 0.314 ----- -2.164 0.827 ----- RESID 71 (P): ----- -0.583 -0.037 -0.600 -1.498 ----- RESID 72 (S): 0.600 0.122 -0.677 0.294 0.603 ----- RESID 73 (E): 1.988 0.022 -0.214 0.399 0.576 ----- DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 69 Average Difference: 0.307 +/- 3.084 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 72 Average Difference: -0.032 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 55 Average Difference: -0.230 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 72 Average Difference: -0.047 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.645 ppm Count: 68 Average Difference: -0.572 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.492 0.044 RESID 2 (P): C 176.988 176.988 176.358 0.630 RESID 2 (P): CA 63.332 63.332 62.927 0.405 RESID 2 (P): CB 32.241 32.241 32.372 -0.131 RESID 3 (D): N 120.121 120.121 123.475 -3.354 RESID 3 (D): HA 4.626 4.626 4.581 0.045 RESID 3 (D): C 176.550 176.550 175.706 0.844 RESID 3 (D): CA 54.584 54.584 53.889 0.695 RESID 3 (D): CB 41.274 41.274 40.287 0.987 RESID 4 (K): N 120.298 120.298 125.513 -5.215 RESID 4 (K): HA 4.451 4.451 4.517 -0.066 RESID 4 (K): C 176.439 176.439 176.805 -0.366 RESID 4 (K): CA 55.908 55.908 55.501 0.407 RESID 4 (K): CB 33.819 33.819 32.207 1.612 RESID 5 (Q): N 122.085 122.085 122.045 0.040 RESID 5 (Q): HA 4.463 4.463 4.160 0.303 RESID 5 (Q): C 175.305 175.305 176.706 -1.401 RESID 5 (Q): CA 56.317 56.317 55.848 0.469 RESID 5 (Q): CB 30.468 30.468 28.373 2.095 RESID 6 (L): N 127.607 127.607 121.600 6.007 RESID 6 (L): HA 4.773 4.773 4.207 0.566 RESID 6 (L): C 176.477 176.477 175.808 0.669 RESID 6 (L): CA 54.069 54.069 55.553 -1.484 RESID 6 (L): CB 42.540 42.540 41.934 0.606 RESID 7 (L): N 124.306 124.306 122.141 2.165 RESID 7 (L): HA 4.587 4.587 4.906 -0.319 RESID 7 (L): C 176.499 176.499 175.732 0.767 RESID 7 (L): CA 57.062 57.062 53.331 3.732 RESID 7 (L): CB 42.566 42.566 44.145 -1.579 RESID 8 (H): N 124.882 124.882 119.775 5.107 RESID 8 (H): HA 5.791 5.791 5.150 0.641 RESID 8 (H): CA 55.301 55.301 54.907 0.394 RESID 8 (H): CB 33.539 33.539 29.373 4.166 RESID 9 (I): N 119.723 119.723 120.136 -0.413 RESID 9 (I): HA 5.559 5.559 4.317 1.242 RESID 9 (I): CA 59.010 59.010 61.070 -2.060 RESID 9 (I): CB 42.600 42.600 39.030 3.570 RESID 10 (V): N 124.236 124.236 115.387 8.849 RESID 10 (V): HA 5.581 5.581 4.765 0.816 RESID 10 (V): CA 61.294 61.294 60.711 0.583 RESID 10 (V): CB 34.158 34.158 33.613 0.545 RESID 11 (V): N 119.677 119.677 122.810 -3.133 RESID 11 (V): HA 5.743 5.743 4.604 1.139 RESID 11 (V): CA 58.090 58.090 59.569 -1.479 RESID 11 (V): CB 36.591 36.591 35.421 1.170 RESID 12 (G): N 107.410 107.410 109.743 -2.333 RESID 12 (G): CA 46.567 46.567 44.562 2.005 RESID 13 (G): N 103.550 103.550 106.928 -3.378 RESID 13 (G): C 172.290 172.290 172.706 -0.416 RESID 13 (G): CA 45.021 45.021 44.241 0.780 RESID 14 (E): N 118.735 118.735 120.404 -1.669 RESID 14 (E): HA 4.607 4.607 4.732 -0.125 RESID 14 (E): C 177.819 177.819 176.547 1.272 RESID 14 (E): CA 56.488 56.488 55.856 0.632 RESID 14 (E): CB 31.001 31.001 31.220 -0.219 RESID 15 (L): N 125.767 125.767 123.230 2.537 RESID 15 (L): HA 4.872 4.872 5.007 -0.135 RESID 15 (L): C 178.742 178.742 177.855 0.887 RESID 15 (L): CA 54.321 54.321 52.437 1.884 RESID 15 (L): CB 42.981 42.981 43.717 -0.736 RESID 16 (K): N 120.328 120.328 119.237 1.091 RESID 16 (K): HA 4.157 4.157 4.203 -0.046 RESID 16 (K): CA 57.359 57.359 58.796 -1.437 RESID 16 (K): CB 34.874 34.874 33.114 1.760 RESID 17 (D): N 121.541 121.541 114.931 6.610 RESID 17 (D): HA 4.864 4.864 4.123 0.741 RESID 17 (D): CA 53.484 53.484 52.005 1.480 RESID 17 (D): CB 40.908 40.908 43.477 -2.570 RESID 18 (V): N 117.413 117.413 116.512 0.901 RESID 18 (V): HA 4.333 4.333 3.890 0.443 RESID 18 (V): C 175.600 175.600 176.748 -1.148 RESID 18 (V): CA 61.089 61.089 65.156 -4.067 RESID 18 (V): CB 34.254 34.254 31.736 2.518 RESID 19 (A): N 122.852 122.852 120.956 1.896 RESID 19 (A): HA 4.393 4.393 4.489 -0.096 RESID 19 (A): C 178.737 178.737 178.275 0.462 RESID 19 (A): CA 52.941 52.941 52.733 0.208 RESID 19 (A): CB 18.997 18.997 19.371 -0.374 RESID 20 (G): N 107.686 107.686 107.908 -0.222 RESID 20 (G): C 173.316 173.316 173.974 -0.658 RESID 20 (G): CA 44.611 44.611 44.832 -0.221 RESID 21 (V): N 117.897 117.897 126.174 -8.277 RESID 21 (V): HA 3.950 3.950 3.953 -0.003 RESID 21 (V): C 174.804 174.804 175.196 -0.392 RESID 21 (V): CA 62.027 62.027 62.671 -0.644 RESID 21 (V): CB 32.034 32.034 30.507 1.527 RESID 22 (E): N 124.637 124.637 125.024 -0.387 RESID 22 (E): HA 4.320 4.320 4.232 0.088 RESID 22 (E): CA 54.905 54.905 54.572 0.333 RESID 22 (E): CB 32.883 32.883 32.193 0.690 RESID 23 (F): N 124.102 124.102 123.975 0.127 RESID 23 (F): HA 4.695 4.695 4.543 0.152 RESID 23 (F): C 177.013 177.013 176.999 0.014 RESID 23 (F): CA 59.019 59.019 58.026 0.993 RESID 23 (F): CB 38.771 38.771 38.409 0.362 RESID 24 (R): N 121.555 121.555 124.821 -3.266 RESID 24 (R): HA 3.868 3.868 4.043 -0.175 RESID 24 (R): C 176.567 176.567 176.412 0.155 RESID 24 (R): CA 59.302 59.302 58.754 0.548 RESID 24 (R): CB 30.855 30.855 30.952 -0.097 RESID 25 (D): N 116.629 116.629 115.518 1.111 RESID 25 (D): HA 4.791 4.791 4.842 -0.051 RESID 25 (D): C 177.266 177.266 176.717 0.549 RESID 25 (D): CA 52.808 52.808 53.354 -0.546 RESID 25 (D): CB 41.962 41.962 42.995 -1.033 RESID 26 (L): N 125.814 125.814 125.354 0.460 RESID 26 (L): HA 3.956 3.956 4.296 -0.340 RESID 26 (L): C 178.850 178.850 177.040 1.810 RESID 26 (L): CA 57.354 57.354 56.376 0.979 RESID 26 (L): CB 40.910 40.910 41.018 -0.108 RESID 27 (S): N 113.793 113.793 112.052 1.741 RESID 27 (S): HA 4.454 4.454 4.551 -0.097 RESID 27 (S): C 175.696 175.696 174.596 1.100 RESID 27 (S): CA 60.804 60.804 58.385 2.419 RESID 27 (S): CB 63.311 63.311 64.240 -0.929 RESID 28 (K): N 120.122 120.122 120.324 -0.202 RESID 28 (K): HA 4.621 4.621 4.398 0.223 RESID 28 (K): C 177.281 177.281 175.743 1.538 RESID 28 (K): CA 54.663 54.663 55.570 -0.907 RESID 28 (K): CB 33.076 33.076 33.544 -0.468 RESID 29 (V): N 120.916 120.916 122.302 -1.386 RESID 29 (V): HA 3.873 3.873 3.649 0.224 RESID 29 (V): CA 63.625 63.625 60.706 2.919 RESID 29 (V): CB 32.440 32.440 30.716 1.724 RESID 30 (E): N 127.248 127.248 128.643 -1.395 RESID 30 (E): HA 4.394 4.394 4.103 0.291 RESID 30 (E): CA 54.427 54.427 55.831 -1.404 RESID 30 (E): CB 32.178 32.178 29.699 2.479 RESID 31 (F): N 126.351 126.351 125.797 0.554 RESID 31 (F): HA 4.476 4.476 4.511 -0.035 RESID 31 (F): CA 56.433 56.433 58.432 -2.000 RESID 31 (F): CB 35.635 35.635 38.882 -3.247 RESID 32 (V): N 128.354 128.354 122.529 5.825 RESID 32 (V): HA 3.867 3.867 3.951 -0.084 RESID 32 (V): CA 64.020 64.020 63.761 0.259 RESID 32 (V): CB 32.074 32.074 32.287 -0.213 RESID 33 (G): N 107.690 107.690 106.055 1.635 RESID 33 (G): CA 45.766 45.766 44.724 1.042 RESID 34 (A): N 120.706 120.706 122.351 -1.645 RESID 34 (A): HA 5.154 5.154 4.860 0.294 RESID 34 (A): CA 49.819 49.819 52.093 -2.274 RESID 34 (A): CB 21.862 21.862 21.304 0.558 RESID 35 (Y): N 115.457 115.457 121.360 -5.903 RESID 35 (Y): HA 4.943 4.943 4.841 0.102 RESID 35 (Y): CA 56.327 56.327 55.246 1.081 RESID 35 (Y): CB 42.558 42.558 39.765 2.793 RESID 36 (P): HA 4.660 4.660 4.439 0.221 RESID 36 (P): C 174.733 174.733 175.792 -1.059 RESID 36 (P): CA 63.939 63.939 63.727 0.212 RESID 36 (P): CB 32.367 32.367 32.114 0.253 RESID 37 (S): N 109.883 109.883 112.133 -2.250 RESID 37 (S): HA 4.819 4.819 4.752 0.067 RESID 37 (S): C 173.943 173.943 174.554 -0.611 RESID 37 (S): CA 56.502 56.502 56.738 -0.236 RESID 37 (S): CB 66.351 66.351 65.583 0.768 RESID 38 (Y): N 122.819 122.819 127.385 -4.566 RESID 38 (Y): HA 3.051 3.051 4.260 -1.209 RESID 38 (Y): C 177.295 177.295 177.051 0.244 RESID 38 (Y): CA 62.073 62.073 61.256 0.817 RESID 38 (Y): CB 37.664 37.664 38.628 -0.964 RESID 39 (D): N 116.964 116.964 118.163 -1.199 RESID 39 (D): HA 4.221 4.221 4.097 0.124 RESID 39 (D): C 179.740 179.740 178.316 1.424 RESID 39 (D): CA 57.754 57.754 58.316 -0.561 RESID 39 (D): CB 40.895 40.895 40.469 0.426 RESID 40 (E): N 116.783 116.783 118.233 -1.450 RESID 40 (E): HA 3.969 3.969 3.978 -0.009 RESID 40 (E): C 178.947 178.947 178.300 0.647 RESID 40 (E): CA 59.212 59.212 58.934 0.279 RESID 40 (E): CB 30.282 30.282 29.096 1.186 RESID 41 (A): N 122.522 122.522 121.495 1.027 RESID 41 (A): HA 3.040 3.040 3.861 -0.821 RESID 41 (A): C 178.474 178.474 179.320 -0.846 RESID 41 (A): CA 54.115 54.115 54.626 -0.511 RESID 41 (A): CB 18.548 18.548 18.292 0.256 RESID 42 (H): N 118.486 118.486 117.597 0.889 RESID 42 (H): HA 3.850 3.850 4.168 -0.318 RESID 42 (H): C 177.400 177.400 177.118 0.282 RESID 42 (H): CA 60.187 60.187 58.377 1.810 RESID 42 (H): CB 29.999 29.999 29.763 0.236 RESID 43 (K): N 118.483 118.483 119.167 -0.684 RESID 43 (K): HA 3.855 3.855 4.126 -0.271 RESID 43 (K): CA 60.084 60.084 57.741 2.343 RESID 43 (K): CB 32.696 32.696 32.116 0.580 RESID 44 (A): N 121.891 121.891 122.212 -0.321 RESID 44 (A): HA 3.967 3.967 4.002 -0.035 RESID 44 (A): C 180.412 180.412 178.726 1.686 RESID 44 (A): CA 54.705 54.705 54.796 -0.091 RESID 44 (A): CB 19.059 19.059 17.777 1.282 RESID 45 (W): N 119.065 119.065 119.938 -0.873 RESID 45 (W): HA 3.434 3.434 4.265 -0.831 RESID 45 (W): C 176.748 176.748 177.452 -0.704 RESID 45 (W): CA 62.540 62.540 60.976 1.564 RESID 45 (W): CB 29.142 29.142 29.110 0.032 RESID 46 (K): N 119.011 119.011 119.363 -0.352 RESID 46 (K): HA 2.943 2.943 3.123 -0.180 RESID 46 (K): C 178.523 178.523 178.239 0.284 RESID 46 (K): CA 59.287 59.287 58.437 0.850 RESID 46 (K): CB 32.537 32.537 31.486 1.051 RESID 47 (A): N 118.189 118.189 121.975 -3.786 RESID 47 (A): HA 3.960 3.960 3.962 -0.002 RESID 47 (A): C 180.604 180.604 179.962 0.642 RESID 47 (A): CA 54.203 54.203 55.047 -0.844 RESID 47 (A): CB 18.167 18.167 18.115 0.052 RESID 48 (K): N 116.778 116.778 117.511 -0.733 RESID 48 (K): HA 3.760 3.760 3.977 -0.217 RESID 48 (K): C 178.378 178.378 178.725 -0.347 RESID 48 (K): CA 55.937 55.937 57.865 -1.928 RESID 48 (K): CB 30.409 30.409 32.219 -1.810 RESID 49 (A): N 121.343 121.343 123.082 -1.739 RESID 49 (A): HA 3.760 3.760 4.076 -0.316 RESID 49 (A): C 180.075 180.075 180.008 0.067 RESID 49 (A): CA 54.077 54.077 54.529 -0.452 RESID 49 (A): CB 17.622 17.622 18.066 -0.444 RESID 50 (Q): N 114.507 114.507 117.064 -2.557 RESID 50 (Q): HA 4.119 4.119 4.023 0.096 RESID 50 (Q): C 176.838 176.838 178.537 -1.699 RESID 50 (Q): CA 56.643 56.643 58.152 -1.509 RESID 50 (Q): CB 28.810 28.810 28.739 0.071 RESID 51 (A): N 121.078 121.078 121.038 0.040 RESID 51 (A): HA 4.378 4.378 4.160 0.218 RESID 51 (A): C 178.394 178.394 178.536 -0.142 RESID 51 (A): CA 52.823 52.823 54.241 -1.418 RESID 51 (A): CB 19.355 19.355 18.703 0.652 RESID 52 (T): N 111.735 111.735 108.110 3.625 RESID 52 (T): HA 4.443 4.443 4.499 -0.056 RESID 52 (T): C 175.345 175.345 174.670 0.675 RESID 52 (T): CA 61.884 61.884 60.355 1.529 RESID 52 (T): CB 69.455 69.455 68.915 0.540 RESID 53 (V): N 120.702 120.702 120.766 -0.064 RESID 53 (V): HA 4.135 4.135 3.717 0.418 RESID 53 (V): C 176.425 176.425 176.795 -0.370 RESID 53 (V): CA 63.005 63.005 65.004 -1.999 RESID 53 (V): CB 32.723 32.723 31.964 0.759 RESID 54 (D): N 120.122 120.122 118.770 1.352 RESID 54 (D): HA 4.606 4.606 4.389 0.217 RESID 54 (D): C 176.471 176.471 176.205 0.266 RESID 54 (D): CA 54.740 54.740 55.929 -1.190 RESID 54 (D): CB 41.158 41.158 41.069 0.089 RESID 55 (N): N 117.542 117.542 117.857 -0.315 RESID 55 (N): HA 4.767 4.767 4.634 0.133 RESID 55 (N): C 175.457 175.457 175.709 -0.252 RESID 55 (N): CA 53.082 53.082 53.665 -0.583 RESID 55 (N): CB 38.700 38.700 38.878 -0.178 RESID 56 (A): N 122.962 122.962 124.185 -1.223 RESID 56 (A): HA 4.307 4.307 4.058 0.249 RESID 56 (A): C 178.144 178.144 177.823 0.321 RESID 56 (A): CA 53.189 53.189 54.386 -1.197 RESID 56 (A): CB 19.270 19.270 19.247 0.023 RESID 57 (H): N 114.258 114.258 113.804 0.454 RESID 57 (H): HA 4.718 4.718 4.749 -0.031 RESID 57 (H): C 174.283 174.283 173.699 0.584 RESID 57 (H): CA 55.538 55.538 54.077 1.461 RESID 57 (H): CB 29.348 29.348 30.517 -1.169 RESID 58 (A): N 122.364 122.364 124.437 -2.073 RESID 58 (A): HA 4.301 4.301 4.573 -0.272 RESID 58 (A): C 176.549 176.549 177.137 -0.588 RESID 58 (A): CA 52.249 52.249 51.791 0.458 RESID 58 (A): CB 19.898 19.898 18.523 1.375 RESID 59 (R): N 120.664 120.664 124.632 -3.968 RESID 59 (R): HA 4.577 4.577 4.644 -0.067 RESID 59 (R): C 174.047 174.047 174.477 -0.430 RESID 59 (R): CA 53.959 53.959 53.296 0.663 RESID 59 (R): CB 34.241 34.241 30.464 3.777 RESID 60 (Y): N 117.222 117.222 123.513 -6.291 RESID 60 (Y): HA 5.403 5.403 4.534 0.869 RESID 60 (Y): C 176.206 176.206 174.601 1.605 RESID 60 (Y): CA 57.256 57.256 58.529 -1.273 RESID 60 (Y): CB 42.214 42.214 38.958 3.256 RESID 61 (F): N 117.727 117.727 121.231 -3.504 RESID 61 (F): HA 5.294 5.294 5.230 0.064 RESID 61 (F): C 174.358 174.358 174.621 -0.263 RESID 61 (F): CA 57.123 57.123 57.027 0.096 RESID 61 (F): CB 45.819 45.819 42.107 3.712 RESID 62 (I): N 118.711 118.711 117.820 0.891 RESID 62 (I): HA 5.114 5.114 4.682 0.432 RESID 62 (I): C 174.937 174.937 174.925 0.012 RESID 62 (I): CA 60.625 60.625 60.248 0.377 RESID 62 (I): CB 41.174 41.174 41.411 -0.237 RESID 63 (I): N 125.236 125.236 122.437 2.799 RESID 63 (I): HA 4.732 4.732 4.370 0.362 RESID 63 (I): C 176.218 176.218 174.395 1.823 RESID 63 (I): CA 59.821 59.821 59.866 -0.045 RESID 63 (I): CB 42.541 42.541 42.669 -0.128 RESID 64 (H): N 127.707 127.707 123.130 4.577 RESID 64 (H): HA 4.553 4.553 4.342 0.211 RESID 64 (H): C 174.365 174.365 174.430 -0.065 RESID 64 (H): CA 53.539 53.539 54.819 -1.280 RESID 64 (H): CB 30.765 30.765 28.101 2.664 RESID 65 (A): N 131.873 131.873 127.380 4.493 RESID 65 (A): HA 4.555 4.555 4.453 0.102 RESID 65 (A): C 174.433 174.433 176.565 -2.132 RESID 65 (A): CA 50.374 50.374 51.954 -1.580 RESID 65 (A): CB 18.767 18.767 19.643 -0.876 RESID 66 (H): N 120.753 120.753 117.740 3.013 RESID 66 (H): HA 4.171 4.171 4.440 -0.269 RESID 66 (H): C 175.249 175.249 175.089 0.160 RESID 66 (H): CA 57.499 57.499 58.252 -0.753 RESID 66 (H): CB 30.570 30.570 30.008 0.562 RESID 67 (K): N 117.601 117.601 120.401 -2.800 RESID 67 (K): HA 4.427 4.427 4.485 -0.058 RESID 67 (K): C 174.799 174.799 175.011 -0.212 RESID 67 (K): CA 55.068 55.068 55.736 -0.668 RESID 67 (K): CB 34.784 34.784 33.112 1.672 RESID 68 (L): N 127.238 127.238 125.101 2.137 RESID 68 (L): HA 4.447 4.447 4.360 0.087 RESID 68 (L): C 175.878 175.878 177.273 -1.395 RESID 68 (L): CA 54.463 54.463 54.556 -0.093 RESID 68 (L): CB 41.572 41.572 42.773 -1.200 RESID 69 (L): N 123.968 123.968 122.475 1.493 RESID 69 (L): HA 4.515 4.515 4.410 0.105 RESID 69 (L): C 176.630 176.630 175.953 0.677 RESID 69 (L): CA 55.204 55.204 54.895 0.309 RESID 69 (L): CB 42.232 42.232 41.436 0.796 RESID 70 (D): N 122.630 122.630 126.696 -4.066 RESID 70 (D): HA 5.237 5.237 4.911 0.326 RESID 70 (D): CA 49.989 49.989 51.675 -1.686 RESID 70 (D): CB 42.502 42.502 41.364 1.138 RESID 71 (P): HA 4.307 4.307 4.343 -0.036 RESID 71 (P): C 177.095 177.095 178.276 -1.181 RESID 71 (P): CA 62.552 62.552 64.177 -1.625 RESID 71 (P): CB 30.961 30.961 32.014 -1.053 RESID 72 (S): N 114.226 114.226 113.780 0.446 RESID 72 (S): HA 4.455 4.455 4.347 0.108 RESID 72 (S): C 175.162 175.162 174.814 0.348 RESID 72 (S): CA 60.232 60.232 60.506 -0.274 RESID 72 (S): CB 63.899 63.899 63.212 0.687 RESID 73 (E): N 121.971 121.971 120.516 1.455 RESID 73 (E): HA 4.408 4.408 4.573 -0.165 RESID 73 (E): C 176.312 176.312 176.392 -0.080 RESID 73 (E): CA 56.613 56.613 55.205 1.408 RESID 73 (E): CB 30.879 30.879 29.865 1.014 N HA C CA CB H RESID 3 (D): -3.354 0.045 0.844 0.695 0.987 ----- RESID 4 (K): -5.215 -0.066 -0.366 0.407 1.612 ----- RESID 5 (Q): 0.040 0.303 -1.401 0.469 2.095 ----- RESID 6 (L): 6.007 0.566 0.669 -1.484 0.606 ----- RESID 7 (L): 2.165 -0.319 0.767 3.732 -1.579 ----- RESID 8 (H): 5.107 0.641 ----- 0.394 4.166 ----- RESID 9 (I): -0.413 1.242 ----- -2.060 3.570 ----- RESID 10 (V): 8.849 0.816 ----- 0.583 0.545 ----- RESID 11 (V): -3.133 1.139 ----- -1.479 1.170 ----- RESID 12 (G): -2.333 ----- ----- 2.005 ----- ----- RESID 13 (G): -3.378 ----- -0.416 0.780 ----- ----- RESID 14 (E): -1.669 -0.125 1.272 0.632 -0.219 ----- RESID 15 (L): 2.537 -0.135 0.887 1.884 -0.736 ----- RESID 16 (K): 1.091 -0.046 ----- -1.437 1.760 ----- RESID 17 (D): 6.610 0.741 ----- 1.480 -2.570 ----- RESID 18 (V): 0.901 0.443 -1.148 -4.067 2.518 ----- RESID 19 (A): 1.896 -0.096 0.462 0.208 -0.374 ----- RESID 20 (G): -0.222 ----- -0.658 -0.221 ----- ----- RESID 21 (V): -8.277 -0.003 -0.392 -0.644 1.527 ----- RESID 22 (E): -0.387 0.088 ----- 0.333 0.690 ----- RESID 23 (F): 0.127 0.152 0.014 0.993 0.362 ----- RESID 24 (R): -3.266 -0.175 0.155 0.548 -0.097 ----- RESID 25 (D): 1.111 -0.051 0.549 -0.546 -1.033 ----- RESID 26 (L): 0.460 -0.340 1.810 0.979 -0.108 ----- RESID 27 (S): 1.741 -0.097 1.100 2.419 -0.929 ----- RESID 28 (K): -0.202 0.223 1.538 -0.907 -0.468 ----- RESID 29 (V): -1.386 0.224 ----- 2.919 1.724 ----- RESID 30 (E): -1.395 0.291 ----- -1.404 2.479 ----- RESID 31 (F): 0.554 -0.035 ----- -2.000 -3.247 ----- RESID 32 (V): 5.825 -0.084 ----- 0.259 -0.213 ----- RESID 33 (G): 1.635 ----- ----- 1.042 ----- ----- RESID 34 (A): -1.645 0.294 ----- -2.274 0.558 ----- RESID 35 (Y): -5.903 0.102 ----- 1.081 2.793 ----- RESID 36 (P): ----- 0.221 -1.059 0.212 0.253 ----- RESID 37 (S): -2.250 0.067 -0.611 -0.236 0.768 ----- RESID 38 (Y): -4.566 -1.209 0.244 0.817 -0.964 ----- RESID 39 (D): -1.199 0.124 1.424 -0.561 0.426 ----- RESID 40 (E): -1.450 -0.009 0.647 0.279 1.186 ----- RESID 41 (A): 1.027 -0.821 -0.846 -0.511 0.256 ----- RESID 42 (H): 0.889 -0.318 0.282 1.810 0.236 ----- RESID 43 (K): -0.684 -0.271 ----- 2.343 0.580 ----- RESID 44 (A): -0.321 -0.035 1.686 -0.091 1.282 ----- RESID 45 (W): -0.873 -0.831 -0.704 1.564 0.032 ----- RESID 46 (K): -0.352 -0.180 0.284 0.850 1.051 ----- RESID 47 (A): -3.786 -0.002 0.642 -0.844 0.052 ----- RESID 48 (K): -0.733 -0.217 -0.347 -1.928 -1.810 ----- RESID 49 (A): -1.739 -0.316 0.067 -0.452 -0.444 ----- RESID 50 (Q): -2.557 0.096 -1.699 -1.509 0.071 ----- RESID 51 (A): 0.040 0.218 -0.142 -1.418 0.652 ----- RESID 52 (T): 3.625 -0.056 0.675 1.529 0.540 ----- RESID 53 (V): -0.064 0.418 -0.370 -1.999 0.759 ----- RESID 54 (D): 1.352 0.217 0.266 -1.190 0.089 ----- RESID 55 (N): -0.315 0.133 -0.252 -0.583 -0.178 ----- RESID 56 (A): -1.223 0.249 0.321 -1.197 0.023 ----- RESID 57 (H): 0.454 -0.031 0.584 1.461 -1.169 ----- RESID 58 (A): -2.073 -0.272 -0.588 0.458 1.375 ----- RESID 59 (R): -3.968 -0.067 -0.430 0.663 3.777 ----- RESID 60 (Y): -6.291 0.869 1.605 -1.273 3.256 ----- RESID 61 (F): -3.504 0.064 -0.263 0.096 3.712 ----- RESID 62 (I): 0.891 0.432 0.012 0.377 -0.237 ----- RESID 63 (I): 2.799 0.362 1.823 -0.045 -0.128 ----- RESID 64 (H): 4.577 0.211 -0.065 -1.280 2.664 ----- RESID 65 (A): 4.493 0.102 -2.132 -1.580 -0.876 ----- RESID 66 (H): 3.013 -0.269 0.160 -0.753 0.562 ----- RESID 67 (K): -2.800 -0.058 -0.212 -0.668 1.672 ----- RESID 68 (L): 2.137 0.087 -1.395 -0.093 -1.200 ----- RESID 69 (L): 1.493 0.105 0.677 0.309 0.796 ----- RESID 70 (D): -4.066 0.326 ----- -1.686 1.138 ----- RESID 71 (P): ----- -0.036 -1.181 -1.625 -1.053 ----- RESID 72 (S): 0.446 0.108 0.348 -0.274 0.687 ----- RESID 73 (E): 1.455 -0.165 -0.080 1.408 1.014 ----- DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 69 Average Difference: 0.169 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 72 Average Difference: -0.075 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 55 Average Difference: -0.103 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 72 Average Difference: 0.026 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 1.546 ppm Count: 68 Average Difference: -0.563 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.644 -0.108 RESID 2 (P): C 176.988 176.988 176.277 0.711 RESID 2 (P): CA 63.332 63.332 62.605 0.727 RESID 2 (P): CB 32.241 32.241 32.505 -0.264 RESID 3 (D): N 120.121 120.121 118.641 1.480 RESID 3 (D): HA 4.626 4.626 4.544 0.082 RESID 3 (D): C 176.550 176.550 175.422 1.128 RESID 3 (D): CA 54.584 54.584 53.316 1.268 RESID 3 (D): CB 41.274 41.274 39.252 2.022 RESID 4 (K): N 120.298 120.298 121.641 -1.343 RESID 4 (K): HA 4.451 4.451 4.296 0.155 RESID 4 (K): C 176.439 176.439 177.064 -0.625 RESID 4 (K): CA 55.908 55.908 55.774 0.134 RESID 4 (K): CB 33.819 33.819 32.050 1.769 RESID 5 (Q): N 122.085 122.085 123.424 -1.339 RESID 5 (Q): HA 4.463 4.463 4.298 0.165 RESID 5 (Q): C 175.305 175.305 176.138 -0.833 RESID 5 (Q): CA 56.317 56.317 56.939 -0.622 RESID 5 (Q): CB 30.468 30.468 28.432 2.036 RESID 6 (L): N 127.607 127.607 121.638 5.969 RESID 6 (L): HA 4.773 4.773 4.441 0.332 RESID 6 (L): C 176.477 176.477 176.112 0.365 RESID 6 (L): CA 54.069 54.069 55.101 -1.032 RESID 6 (L): CB 42.540 42.540 41.772 0.768 RESID 7 (L): N 124.306 124.306 123.689 0.617 RESID 7 (L): HA 4.587 4.587 4.972 -0.385 RESID 7 (L): C 176.499 176.499 175.473 1.026 RESID 7 (L): CA 57.062 57.062 53.099 3.963 RESID 7 (L): CB 42.566 42.566 44.707 -2.141 RESID 8 (H): N 124.882 124.882 118.802 6.080 RESID 8 (H): HA 5.791 5.791 5.191 0.600 RESID 8 (H): CA 55.301 55.301 55.186 0.115 RESID 8 (H): CB 33.539 33.539 28.994 4.545 RESID 9 (I): N 119.723 119.723 119.739 -0.016 RESID 9 (I): HA 5.559 5.559 4.620 0.939 RESID 9 (I): CA 59.010 59.010 61.273 -2.263 RESID 9 (I): CB 42.600 42.600 39.196 3.404 RESID 10 (V): N 124.236 124.236 115.862 8.374 RESID 10 (V): HA 5.581 5.581 4.963 0.618 RESID 10 (V): CA 61.294 61.294 60.352 0.942 RESID 10 (V): CB 34.158 34.158 33.101 1.057 RESID 11 (V): N 119.677 119.677 119.471 0.206 RESID 11 (V): HA 5.743 5.743 5.003 0.740 RESID 11 (V): CA 58.090 58.090 59.167 -1.077 RESID 11 (V): CB 36.591 36.591 35.248 1.343 RESID 12 (G): N 107.410 107.410 106.959 0.451 RESID 12 (G): CA 46.567 46.567 45.063 1.504 RESID 13 (G): N 103.550 103.550 107.591 -4.041 RESID 13 (G): C 172.290 172.290 172.502 -0.212 RESID 13 (G): CA 45.021 45.021 44.384 0.637 RESID 14 (E): N 118.735 118.735 120.360 -1.625 RESID 14 (E): HA 4.607 4.607 4.683 -0.076 RESID 14 (E): C 177.819 177.819 176.524 1.295 RESID 14 (E): CA 56.488 56.488 55.758 0.730 RESID 14 (E): CB 31.001 31.001 31.341 -0.340 RESID 15 (L): N 125.767 125.767 123.047 2.720 RESID 15 (L): HA 4.872 4.872 4.953 -0.081 RESID 15 (L): C 178.742 178.742 177.037 1.705 RESID 15 (L): CA 54.321 54.321 52.766 1.556 RESID 15 (L): CB 42.981 42.981 43.470 -0.489 RESID 16 (K): N 120.328 120.328 118.939 1.389 RESID 16 (K): HA 4.157 4.157 4.181 -0.024 RESID 16 (K): CA 57.359 57.359 58.324 -0.965 RESID 16 (K): CB 34.874 34.874 33.125 1.749 RESID 17 (D): N 121.541 121.541 116.943 4.598 RESID 17 (D): HA 4.864 4.864 4.895 -0.031 RESID 17 (D): CA 53.484 53.484 52.759 0.725 RESID 17 (D): CB 40.908 40.908 43.420 -2.512 RESID 18 (V): N 117.413 117.413 115.577 1.836 RESID 18 (V): HA 4.333 4.333 4.172 0.161 RESID 18 (V): C 175.600 175.600 176.427 -0.827 RESID 18 (V): CA 61.089 61.089 64.336 -3.247 RESID 18 (V): CB 34.254 34.254 32.733 1.521 RESID 19 (A): N 122.852 122.852 122.720 0.132 RESID 19 (A): HA 4.393 4.393 4.498 -0.105 RESID 19 (A): C 178.737 178.737 178.395 0.342 RESID 19 (A): CA 52.941 52.941 52.717 0.224 RESID 19 (A): CB 18.997 18.997 19.256 -0.259 RESID 20 (G): N 107.686 107.686 107.607 0.079 RESID 20 (G): C 173.316 173.316 174.965 -1.649 RESID 20 (G): CA 44.611 44.611 44.544 0.067 RESID 21 (V): N 117.897 117.897 123.708 -5.811 RESID 21 (V): HA 3.950 3.950 4.014 -0.064 RESID 21 (V): C 174.804 174.804 175.434 -0.630 RESID 21 (V): CA 62.027 62.027 61.206 0.821 RESID 21 (V): CB 32.034 32.034 30.612 1.422 RESID 22 (E): N 124.637 124.637 122.698 1.939 RESID 22 (E): HA 4.320 4.320 4.320 0.000 RESID 22 (E): CA 54.905 54.905 54.399 0.506 RESID 22 (E): CB 32.883 32.883 28.911 3.972 RESID 23 (F): N 124.102 124.102 125.088 -0.986 RESID 23 (F): HA 4.695 4.695 4.420 0.275 RESID 23 (F): C 177.013 177.013 176.905 0.108 RESID 23 (F): CA 59.019 59.019 59.518 -0.499 RESID 23 (F): CB 38.771 38.771 38.517 0.254 RESID 24 (R): N 121.555 121.555 124.492 -2.937 RESID 24 (R): HA 3.868 3.868 4.058 -0.190 RESID 24 (R): C 176.567 176.567 176.035 0.532 RESID 24 (R): CA 59.302 59.302 58.458 0.844 RESID 24 (R): CB 30.855 30.855 31.040 -0.185 RESID 25 (D): N 116.629 116.629 116.039 0.590 RESID 25 (D): HA 4.791 4.791 4.727 0.064 RESID 25 (D): C 177.266 177.266 176.549 0.717 RESID 25 (D): CA 52.808 52.808 53.248 -0.441 RESID 25 (D): CB 41.962 41.962 42.874 -0.912 RESID 26 (L): N 125.814 125.814 124.175 1.639 RESID 26 (L): HA 3.956 3.956 4.300 -0.344 RESID 26 (L): C 178.850 178.850 178.066 0.784 RESID 26 (L): CA 57.354 57.354 55.909 1.445 RESID 26 (L): CB 40.910 40.910 41.202 -0.292 RESID 27 (S): N 113.793 113.793 114.306 -0.513 RESID 27 (S): HA 4.454 4.454 4.356 0.098 RESID 27 (S): C 175.696 175.696 175.000 0.696 RESID 27 (S): CA 60.804 60.804 60.373 0.431 RESID 27 (S): CB 63.311 63.311 63.271 0.040 RESID 28 (K): N 120.122 120.122 120.109 0.013 RESID 28 (K): HA 4.621 4.621 4.339 0.282 RESID 28 (K): C 177.281 177.281 175.430 1.851 RESID 28 (K): CA 54.663 54.663 55.391 -0.728 RESID 28 (K): CB 33.076 33.076 32.642 0.434 RESID 29 (V): N 120.916 120.916 121.079 -0.163 RESID 29 (V): HA 3.873 3.873 3.689 0.184 RESID 29 (V): CA 63.625 63.625 62.077 1.548 RESID 29 (V): CB 32.440 32.440 31.065 1.375 RESID 30 (E): N 127.248 127.248 128.500 -1.252 RESID 30 (E): HA 4.394 4.394 4.228 0.166 RESID 30 (E): CA 54.427 54.427 55.465 -1.038 RESID 30 (E): CB 32.178 32.178 29.895 2.283 RESID 31 (F): N 126.351 126.351 126.286 0.065 RESID 31 (F): HA 4.476 4.476 4.485 -0.009 RESID 31 (F): CA 56.433 56.433 58.837 -2.404 RESID 31 (F): CB 35.635 35.635 38.391 -2.756 RESID 32 (V): N 128.354 128.354 123.635 4.719 RESID 32 (V): HA 3.867 3.867 3.844 0.023 RESID 32 (V): CA 64.020 64.020 64.033 -0.013 RESID 32 (V): CB 32.074 32.074 32.428 -0.354 RESID 33 (G): N 107.690 107.690 105.007 2.683 RESID 33 (G): CA 45.766 45.766 44.650 1.116 RESID 34 (A): N 120.706 120.706 121.508 -0.802 RESID 34 (A): HA 5.154 5.154 4.842 0.312 RESID 34 (A): CA 49.819 49.819 52.095 -2.276 RESID 34 (A): CB 21.862 21.862 21.008 0.854 RESID 35 (Y): N 115.457 115.457 118.408 -2.951 RESID 35 (Y): HA 4.943 4.943 4.853 0.090 RESID 35 (Y): CA 56.327 56.327 55.541 0.786 RESID 35 (Y): CB 42.558 42.558 40.916 1.642 RESID 36 (P): HA 4.660 4.660 4.441 0.219 RESID 36 (P): C 174.733 174.733 175.690 -0.957 RESID 36 (P): CA 63.939 63.939 63.593 0.346 RESID 36 (P): CB 32.367 32.367 32.169 0.198 RESID 37 (S): N 109.883 109.883 111.943 -2.060 RESID 37 (S): HA 4.819 4.819 4.814 0.005 RESID 37 (S): C 173.943 173.943 174.386 -0.443 RESID 37 (S): CA 56.502 56.502 57.159 -0.657 RESID 37 (S): CB 66.351 66.351 65.626 0.725 RESID 38 (Y): N 122.819 122.819 126.981 -4.162 RESID 38 (Y): HA 3.051 3.051 4.052 -1.001 RESID 38 (Y): C 177.295 177.295 176.836 0.459 RESID 38 (Y): CA 62.073 62.073 61.774 0.299 RESID 38 (Y): CB 37.664 37.664 38.313 -0.649 RESID 39 (D): N 116.964 116.964 116.238 0.726 RESID 39 (D): HA 4.221 4.221 3.991 0.230 RESID 39 (D): C 179.740 179.740 178.086 1.654 RESID 39 (D): CA 57.754 57.754 56.446 1.308 RESID 39 (D): CB 40.895 40.895 40.316 0.579 RESID 40 (E): N 116.783 116.783 118.492 -1.709 RESID 40 (E): HA 3.969 3.969 3.914 0.055 RESID 40 (E): C 178.947 178.947 177.876 1.071 RESID 40 (E): CA 59.212 59.212 58.358 0.854 RESID 40 (E): CB 30.282 30.282 28.911 1.371 RESID 41 (A): N 122.522 122.522 122.159 0.363 RESID 41 (A): HA 3.040 3.040 4.058 -1.018 RESID 41 (A): C 178.474 178.474 179.011 -0.537 RESID 41 (A): CA 54.115 54.115 54.734 -0.619 RESID 41 (A): CB 18.548 18.548 18.280 0.268 RESID 42 (H): N 118.486 118.486 117.493 0.993 RESID 42 (H): HA 3.850 3.850 4.133 -0.283 RESID 42 (H): C 177.400 177.400 177.189 0.211 RESID 42 (H): CA 60.187 60.187 58.921 1.266 RESID 42 (H): CB 29.999 29.999 29.639 0.360 RESID 43 (K): N 118.483 118.483 118.555 -0.072 RESID 43 (K): HA 3.855 3.855 3.973 -0.118 RESID 43 (K): CA 60.084 60.084 58.329 1.755 RESID 43 (K): CB 32.696 32.696 31.862 0.834 RESID 44 (A): N 121.891 121.891 122.239 -0.348 RESID 44 (A): HA 3.967 3.967 4.051 -0.084 RESID 44 (A): C 180.412 180.412 179.114 1.298 RESID 44 (A): CA 54.705 54.705 54.709 -0.004 RESID 44 (A): CB 19.059 19.059 18.037 1.022 RESID 45 (W): N 119.065 119.065 120.279 -1.214 RESID 45 (W): HA 3.434 3.434 4.247 -0.813 RESID 45 (W): C 176.748 176.748 177.345 -0.597 RESID 45 (W): CA 62.540 62.540 61.369 1.171 RESID 45 (W): CB 29.142 29.142 28.964 0.178 RESID 46 (K): N 119.011 119.011 118.927 0.084 RESID 46 (K): HA 2.943 2.943 3.031 -0.088 RESID 46 (K): C 178.523 178.523 178.230 0.293 RESID 46 (K): CA 59.287 59.287 58.211 1.076 RESID 46 (K): CB 32.537 32.537 31.196 1.341 RESID 47 (A): N 118.189 118.189 122.126 -3.937 RESID 47 (A): HA 3.960 3.960 3.943 0.017 RESID 47 (A): C 180.604 180.604 179.894 0.710 RESID 47 (A): CA 54.203 54.203 55.120 -0.917 RESID 47 (A): CB 18.167 18.167 18.159 0.008 RESID 48 (K): N 116.778 116.778 118.167 -1.389 RESID 48 (K): HA 3.760 3.760 3.875 -0.115 RESID 48 (K): C 178.378 178.378 178.567 -0.189 RESID 48 (K): CA 55.937 55.937 58.109 -2.172 RESID 48 (K): CB 30.409 30.409 31.826 -1.417 RESID 49 (A): N 121.343 121.343 121.908 -0.565 RESID 49 (A): HA 3.760 3.760 4.221 -0.461 RESID 49 (A): C 180.075 180.075 179.941 0.134 RESID 49 (A): CA 54.077 54.077 54.662 -0.585 RESID 49 (A): CB 17.622 17.622 18.366 -0.744 RESID 50 (Q): N 114.507 114.507 116.282 -1.775 RESID 50 (Q): HA 4.119 4.119 4.078 0.041 RESID 50 (Q): C 176.838 176.838 176.962 -0.124 RESID 50 (Q): CA 56.643 56.643 57.397 -0.754 RESID 50 (Q): CB 28.810 28.810 28.797 0.012 RESID 51 (A): N 121.078 121.078 121.770 -0.692 RESID 51 (A): HA 4.378 4.378 4.278 0.100 RESID 51 (A): C 178.394 178.394 178.678 -0.284 RESID 51 (A): CA 52.823 52.823 53.900 -1.077 RESID 51 (A): CB 19.355 19.355 19.250 0.105 RESID 52 (T): N 111.735 111.735 112.584 -0.849 RESID 52 (T): HA 4.443 4.443 4.320 0.123 RESID 52 (T): C 175.345 175.345 174.631 0.714 RESID 52 (T): CA 61.884 61.884 61.437 0.447 RESID 52 (T): CB 69.455 69.455 67.381 2.074 RESID 53 (V): N 120.702 120.702 118.830 1.872 RESID 53 (V): HA 4.135 4.135 3.959 0.176 RESID 53 (V): C 176.425 176.425 176.983 -0.558 RESID 53 (V): CA 63.005 63.005 64.157 -1.152 RESID 53 (V): CB 32.723 32.723 31.874 0.849 RESID 54 (D): N 120.122 120.122 121.782 -1.660 RESID 54 (D): HA 4.606 4.606 4.380 0.226 RESID 54 (D): C 176.471 176.471 176.061 0.410 RESID 54 (D): CA 54.740 54.740 56.349 -1.609 RESID 54 (D): CB 41.158 41.158 40.825 0.333 RESID 55 (N): N 117.542 117.542 117.374 0.168 RESID 55 (N): HA 4.767 4.767 4.738 0.029 RESID 55 (N): C 175.457 175.457 175.553 -0.096 RESID 55 (N): CA 53.082 53.082 52.631 0.451 RESID 55 (N): CB 38.700 38.700 38.879 -0.179 RESID 56 (A): N 122.962 122.962 130.592 -7.630 RESID 56 (A): HA 4.307 4.307 4.148 0.159 RESID 56 (A): C 178.144 178.144 177.970 0.174 RESID 56 (A): CA 53.189 53.189 54.464 -1.275 RESID 56 (A): CB 19.270 19.270 19.041 0.229 RESID 57 (H): N 114.258 114.258 115.045 -0.787 RESID 57 (H): HA 4.718 4.718 4.627 0.091 RESID 57 (H): C 174.283 174.283 174.330 -0.047 RESID 57 (H): CA 55.538 55.538 55.099 0.439 RESID 57 (H): CB 29.348 29.348 29.856 -0.508 RESID 58 (A): N 122.364 122.364 123.738 -1.374 RESID 58 (A): HA 4.301 4.301 4.445 -0.144 RESID 58 (A): C 176.549 176.549 176.282 0.267 RESID 58 (A): CA 52.249 52.249 51.411 0.838 RESID 58 (A): CB 19.898 19.898 18.647 1.251 RESID 59 (R): N 120.664 120.664 124.301 -3.637 RESID 59 (R): HA 4.577 4.577 4.519 0.058 RESID 59 (R): C 174.047 174.047 174.398 -0.351 RESID 59 (R): CA 53.959 53.959 53.999 -0.040 RESID 59 (R): CB 34.241 34.241 30.942 3.299 RESID 60 (Y): N 117.222 117.222 123.280 -6.058 RESID 60 (Y): HA 5.403 5.403 4.374 1.029 RESID 60 (Y): C 176.206 176.206 175.067 1.139 RESID 60 (Y): CA 57.256 57.256 59.076 -1.820 RESID 60 (Y): CB 42.214 42.214 39.031 3.183 RESID 61 (F): N 117.727 117.727 120.894 -3.167 RESID 61 (F): HA 5.294 5.294 5.111 0.183 RESID 61 (F): C 174.358 174.358 174.783 -0.425 RESID 61 (F): CA 57.123 57.123 56.229 0.894 RESID 61 (F): CB 45.819 45.819 43.275 2.544 RESID 62 (I): N 118.711 118.711 119.509 -0.798 RESID 62 (I): HA 5.114 5.114 4.883 0.231 RESID 62 (I): C 174.937 174.937 175.213 -0.276 RESID 62 (I): CA 60.625 60.625 60.272 0.353 RESID 62 (I): CB 41.174 41.174 41.233 -0.059 RESID 63 (I): N 125.236 125.236 122.926 2.310 RESID 63 (I): HA 4.732 4.732 4.534 0.198 RESID 63 (I): C 176.218 176.218 174.256 1.962 RESID 63 (I): CA 59.821 59.821 59.435 0.386 RESID 63 (I): CB 42.541 42.541 42.841 -0.300 RESID 64 (H): N 127.707 127.707 120.635 7.072 RESID 64 (H): HA 4.553 4.553 4.369 0.184 RESID 64 (H): C 174.365 174.365 174.403 -0.038 RESID 64 (H): CA 53.539 53.539 55.205 -1.666 RESID 64 (H): CB 30.765 30.765 29.556 1.209 RESID 65 (A): N 131.873 131.873 127.676 4.197 RESID 65 (A): HA 4.555 4.555 4.488 0.067 RESID 65 (A): C 174.433 174.433 176.519 -2.086 RESID 65 (A): CA 50.374 50.374 51.167 -0.793 RESID 65 (A): CB 18.767 18.767 19.935 -1.168 RESID 66 (H): N 120.753 120.753 118.269 2.484 RESID 66 (H): HA 4.171 4.171 4.470 -0.298 RESID 66 (H): C 175.249 175.249 175.449 -0.200 RESID 66 (H): CA 57.499 57.499 58.451 -0.952 RESID 66 (H): CB 30.570 30.570 30.361 0.209 RESID 67 (K): N 117.601 117.601 120.267 -2.666 RESID 67 (K): HA 4.427 4.427 4.435 -0.008 RESID 67 (K): C 174.799 174.799 175.199 -0.400 RESID 67 (K): CA 55.068 55.068 55.427 -0.359 RESID 67 (K): CB 34.784 34.784 33.587 1.197 RESID 68 (L): N 127.238 127.238 124.934 2.304 RESID 68 (L): HA 4.447 4.447 4.457 -0.010 RESID 68 (L): C 175.878 175.878 177.534 -1.656 RESID 68 (L): CA 54.463 54.463 53.955 0.508 RESID 68 (L): CB 41.572 41.572 42.348 -0.776 RESID 69 (L): N 123.968 123.968 124.736 -0.768 RESID 69 (L): HA 4.515 4.515 4.323 0.192 RESID 69 (L): C 176.630 176.630 176.402 0.228 RESID 69 (L): CA 55.204 55.204 54.490 0.714 RESID 69 (L): CB 42.232 42.232 41.541 0.691 RESID 70 (D): N 122.630 122.630 126.789 -4.159 RESID 70 (D): HA 5.237 5.237 4.846 0.391 RESID 70 (D): CA 49.989 49.989 51.820 -1.831 RESID 70 (D): CB 42.502 42.502 42.191 0.311 RESID 71 (P): HA 4.307 4.307 4.669 -0.362 RESID 71 (P): C 177.095 177.095 176.346 0.749 RESID 71 (P): CA 62.552 62.552 63.139 -0.587 RESID 71 (P): CB 30.961 30.961 32.345 -1.384 RESID 72 (S): N 114.226 114.226 114.627 -0.401 RESID 72 (S): HA 4.455 4.455 4.357 0.098 RESID 72 (S): C 175.162 175.162 175.212 -0.050 RESID 72 (S): CA 60.232 60.232 60.253 -0.021 RESID 72 (S): CB 63.899 63.899 63.776 0.123 RESID 73 (E): N 121.971 121.971 117.246 4.725 RESID 73 (E): HA 4.408 4.408 4.540 -0.132 RESID 73 (E): C 176.312 176.312 177.476 -1.164 RESID 73 (E): CA 56.613 56.613 56.289 0.324 RESID 73 (E): CB 30.879 30.879 31.305 -0.426 N HA C CA CB H RESID 3 (D): 1.480 0.082 1.128 1.268 2.022 ----- RESID 4 (K): -1.343 0.155 -0.625 0.134 1.769 ----- RESID 5 (Q): -1.339 0.165 -0.833 -0.622 2.036 ----- RESID 6 (L): 5.969 0.332 0.365 -1.032 0.768 ----- RESID 7 (L): 0.617 -0.385 1.026 3.963 -2.141 ----- RESID 8 (H): 6.080 0.600 ----- 0.115 4.545 ----- RESID 9 (I): -0.016 0.939 ----- -2.263 3.404 ----- RESID 10 (V): 8.374 0.618 ----- 0.942 1.057 ----- RESID 11 (V): 0.206 0.740 ----- -1.077 1.343 ----- RESID 12 (G): 0.451 ----- ----- 1.504 ----- ----- RESID 13 (G): -4.041 ----- -0.212 0.637 ----- ----- RESID 14 (E): -1.625 -0.076 1.295 0.730 -0.340 ----- RESID 15 (L): 2.720 -0.081 1.705 1.556 -0.489 ----- RESID 16 (K): 1.389 -0.024 ----- -0.965 1.749 ----- RESID 17 (D): 4.598 -0.031 ----- 0.725 -2.512 ----- RESID 18 (V): 1.836 0.161 -0.827 -3.247 1.521 ----- RESID 19 (A): 0.132 -0.105 0.342 0.224 -0.259 ----- RESID 20 (G): 0.079 ----- -1.649 0.067 ----- ----- RESID 21 (V): -5.811 -0.064 -0.630 0.821 1.422 ----- RESID 22 (E): 1.939 0.000 ----- 0.506 3.972 ----- RESID 23 (F): -0.986 0.275 0.108 -0.499 0.254 ----- RESID 24 (R): -2.937 -0.190 0.532 0.844 -0.185 ----- RESID 25 (D): 0.590 0.064 0.717 -0.441 -0.912 ----- RESID 26 (L): 1.639 -0.344 0.784 1.445 -0.292 ----- RESID 27 (S): -0.513 0.098 0.696 0.431 0.040 ----- RESID 28 (K): 0.013 0.282 1.851 -0.728 0.434 ----- RESID 29 (V): -0.163 0.184 ----- 1.548 1.375 ----- RESID 30 (E): -1.252 0.166 ----- -1.038 2.283 ----- RESID 31 (F): 0.065 -0.009 ----- -2.404 -2.756 ----- RESID 32 (V): 4.719 0.023 ----- -0.013 -0.354 ----- RESID 33 (G): 2.683 ----- ----- 1.116 ----- ----- RESID 34 (A): -0.802 0.312 ----- -2.276 0.854 ----- RESID 35 (Y): -2.951 0.090 ----- 0.786 1.642 ----- RESID 36 (P): ----- 0.219 -0.957 0.346 0.198 ----- RESID 37 (S): -2.060 0.005 -0.443 -0.657 0.725 ----- RESID 38 (Y): -4.162 -1.001 0.459 0.299 -0.649 ----- RESID 39 (D): 0.726 0.230 1.654 1.308 0.579 ----- RESID 40 (E): -1.709 0.055 1.071 0.854 1.371 ----- RESID 41 (A): 0.363 -1.018 -0.537 -0.619 0.268 ----- RESID 42 (H): 0.993 -0.283 0.211 1.266 0.360 ----- RESID 43 (K): -0.072 -0.118 ----- 1.755 0.834 ----- RESID 44 (A): -0.348 -0.084 1.298 -0.004 1.022 ----- RESID 45 (W): -1.214 -0.813 -0.597 1.171 0.178 ----- RESID 46 (K): 0.084 -0.088 0.293 1.076 1.341 ----- RESID 47 (A): -3.937 0.017 0.710 -0.917 0.008 ----- RESID 48 (K): -1.389 -0.115 -0.189 -2.172 -1.417 ----- RESID 49 (A): -0.565 -0.461 0.134 -0.585 -0.744 ----- RESID 50 (Q): -1.775 0.041 -0.124 -0.754 0.012 ----- RESID 51 (A): -0.692 0.100 -0.284 -1.077 0.105 ----- RESID 52 (T): -0.849 0.123 0.714 0.447 2.074 ----- RESID 53 (V): 1.872 0.176 -0.558 -1.152 0.849 ----- RESID 54 (D): -1.660 0.226 0.410 -1.609 0.333 ----- RESID 55 (N): 0.168 0.029 -0.096 0.451 -0.179 ----- RESID 56 (A): -7.630 0.159 0.174 -1.275 0.229 ----- RESID 57 (H): -0.787 0.091 -0.047 0.439 -0.508 ----- RESID 58 (A): -1.374 -0.144 0.267 0.838 1.251 ----- RESID 59 (R): -3.637 0.058 -0.351 -0.040 3.299 ----- RESID 60 (Y): -6.058 1.029 1.139 -1.820 3.183 ----- RESID 61 (F): -3.167 0.183 -0.425 0.894 2.544 ----- RESID 62 (I): -0.798 0.231 -0.276 0.353 -0.059 ----- RESID 63 (I): 2.310 0.198 1.962 0.386 -0.300 ----- RESID 64 (H): 7.072 0.184 -0.038 -1.666 1.209 ----- RESID 65 (A): 4.197 0.067 -2.086 -0.793 -1.168 ----- RESID 66 (H): 2.484 -0.298 -0.200 -0.952 0.209 ----- RESID 67 (K): -2.666 -0.008 -0.400 -0.359 1.197 ----- RESID 68 (L): 2.304 -0.010 -1.656 0.508 -0.776 ----- RESID 69 (L): -0.768 0.192 0.228 0.714 0.691 ----- RESID 70 (D): -4.159 0.391 ----- -1.831 0.311 ----- RESID 71 (P): ----- -0.362 0.749 -0.587 -1.384 ----- RESID 72 (S): -0.401 0.098 -0.050 -0.021 0.123 ----- RESID 73 (E): 4.725 -0.132 -1.164 0.324 -0.426 ----- DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 69 Average Difference: 0.040 +/- 2.976 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 72 Average Difference: -0.044 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.875 ppm Count: 55 Average Difference: -0.136 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 72 Average Difference: 0.027 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 68 Average Difference: -0.572 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.387 0.149 RESID 2 (P): C 176.988 176.988 175.836 1.152 RESID 2 (P): CA 63.332 63.332 62.850 0.482 RESID 2 (P): CB 32.241 32.241 31.206 1.036 RESID 3 (D): N 120.121 120.121 124.114 -3.993 RESID 3 (D): HA 4.626 4.626 4.695 -0.069 RESID 3 (D): C 176.550 176.550 175.578 0.972 RESID 3 (D): CA 54.584 54.584 53.597 0.987 RESID 3 (D): CB 41.274 41.274 41.859 -0.585 RESID 4 (K): N 120.298 120.298 125.771 -5.473 RESID 4 (K): HA 4.451 4.451 4.499 -0.048 RESID 4 (K): C 176.439 176.439 177.282 -0.843 RESID 4 (K): CA 55.908 55.908 55.970 -0.062 RESID 4 (K): CB 33.819 33.819 33.156 0.663 RESID 5 (Q): N 122.085 122.085 122.523 -0.438 RESID 5 (Q): HA 4.463 4.463 4.143 0.320 RESID 5 (Q): C 175.305 175.305 176.424 -1.119 RESID 5 (Q): CA 56.317 56.317 56.087 0.230 RESID 5 (Q): CB 30.468 30.468 28.695 1.773 RESID 6 (L): N 127.607 127.607 123.020 4.587 RESID 6 (L): HA 4.773 4.773 4.361 0.412 RESID 6 (L): C 176.477 176.477 176.452 0.025 RESID 6 (L): CA 54.069 54.069 55.880 -1.811 RESID 6 (L): CB 42.540 42.540 42.251 0.290 RESID 7 (L): N 124.306 124.306 124.220 0.086 RESID 7 (L): HA 4.587 4.587 4.947 -0.360 RESID 7 (L): C 176.499 176.499 174.941 1.558 RESID 7 (L): CA 57.062 57.062 52.870 4.192 RESID 7 (L): CB 42.566 42.566 44.163 -1.597 RESID 8 (H): N 124.882 124.882 119.488 5.394 RESID 8 (H): HA 5.791 5.791 4.963 0.828 RESID 8 (H): CA 55.301 55.301 55.593 -0.292 RESID 8 (H): CB 33.539 33.539 28.691 4.848 RESID 9 (I): N 119.723 119.723 119.865 -0.142 RESID 9 (I): HA 5.559 5.559 4.279 1.280 RESID 9 (I): CA 59.010 59.010 61.531 -2.521 RESID 9 (I): CB 42.600 42.600 38.788 3.812 RESID 10 (V): N 124.236 124.236 117.734 6.502 RESID 10 (V): HA 5.581 5.581 5.039 0.542 RESID 10 (V): CA 61.294 61.294 60.709 0.585 RESID 10 (V): CB 34.158 34.158 32.626 1.532 RESID 11 (V): N 119.677 119.677 119.472 0.205 RESID 11 (V): HA 5.743 5.743 4.847 0.896 RESID 11 (V): CA 58.090 58.090 59.548 -1.458 RESID 11 (V): CB 36.591 36.591 35.202 1.389 RESID 12 (G): N 107.410 107.410 107.047 0.363 RESID 12 (G): CA 46.567 46.567 45.225 1.342 RESID 13 (G): N 103.550 103.550 107.113 -3.563 RESID 13 (G): C 172.290 172.290 172.398 -0.108 RESID 13 (G): CA 45.021 45.021 44.350 0.671 RESID 14 (E): N 118.735 118.735 121.448 -2.713 RESID 14 (E): HA 4.607 4.607 4.599 0.008 RESID 14 (E): C 177.819 177.819 176.450 1.369 RESID 14 (E): CA 56.488 56.488 56.240 0.248 RESID 14 (E): CB 31.001 31.001 30.340 0.661 RESID 15 (L): N 125.767 125.767 125.041 0.726 RESID 15 (L): HA 4.872 4.872 4.713 0.159 RESID 15 (L): C 178.742 178.742 176.967 1.775 RESID 15 (L): CA 54.321 54.321 53.866 0.455 RESID 15 (L): CB 42.981 42.981 43.126 -0.145 RESID 16 (K): N 120.328 120.328 117.636 2.692 RESID 16 (K): HA 4.157 4.157 4.013 0.144 RESID 16 (K): CA 57.359 57.359 58.176 -0.817 RESID 16 (K): CB 34.874 34.874 33.345 1.529 RESID 17 (D): N 121.541 121.541 115.971 5.570 RESID 17 (D): HA 4.864 4.864 4.855 0.009 RESID 17 (D): CA 53.484 53.484 52.843 0.642 RESID 17 (D): CB 40.908 40.908 43.171 -2.263 RESID 18 (V): N 117.413 117.413 116.431 0.982 RESID 18 (V): HA 4.333 4.333 3.922 0.411 RESID 18 (V): C 175.600 175.600 177.130 -1.530 RESID 18 (V): CA 61.089 61.089 65.037 -3.948 RESID 18 (V): CB 34.254 34.254 31.955 2.299 RESID 19 (A): N 122.852 122.852 120.985 1.867 RESID 19 (A): HA 4.393 4.393 4.577 -0.184 RESID 19 (A): C 178.737 178.737 178.301 0.436 RESID 19 (A): CA 52.941 52.941 52.566 0.375 RESID 19 (A): CB 18.997 18.997 19.520 -0.523 RESID 20 (G): N 107.686 107.686 107.759 -0.073 RESID 20 (G): C 173.316 173.316 174.478 -1.162 RESID 20 (G): CA 44.611 44.611 45.233 -0.622 RESID 21 (V): N 117.897 117.897 123.290 -5.393 RESID 21 (V): HA 3.950 3.950 3.969 -0.019 RESID 21 (V): C 174.804 174.804 175.479 -0.675 RESID 21 (V): CA 62.027 62.027 62.225 -0.198 RESID 21 (V): CB 32.034 32.034 32.356 -0.322 RESID 22 (E): N 124.637 124.637 119.851 4.786 RESID 22 (E): HA 4.320 4.320 4.057 0.263 RESID 22 (E): CA 54.905 54.905 55.086 -0.181 RESID 22 (E): CB 32.883 32.883 30.368 2.515 RESID 23 (F): N 124.102 124.102 122.804 1.298 RESID 23 (F): HA 4.695 4.695 4.493 0.202 RESID 23 (F): C 177.013 177.013 176.761 0.252 RESID 23 (F): CA 59.019 59.019 57.468 1.551 RESID 23 (F): CB 38.771 38.771 38.065 0.706 RESID 24 (R): N 121.555 121.555 124.001 -2.446 RESID 24 (R): HA 3.868 3.868 3.876 -0.008 RESID 24 (R): C 176.567 176.567 175.974 0.593 RESID 24 (R): CA 59.302 59.302 58.816 0.486 RESID 24 (R): CB 30.855 30.855 30.546 0.309 RESID 25 (D): N 116.629 116.629 114.543 2.086 RESID 25 (D): HA 4.791 4.791 4.748 0.043 RESID 25 (D): C 177.266 177.266 175.494 1.772 RESID 25 (D): CA 52.808 52.808 53.713 -0.905 RESID 25 (D): CB 41.962 41.962 42.850 -0.888 RESID 26 (L): N 125.814 125.814 123.919 1.895 RESID 26 (L): HA 3.956 3.956 4.310 -0.354 RESID 26 (L): C 178.850 178.850 177.186 1.664 RESID 26 (L): CA 57.354 57.354 55.931 1.423 RESID 26 (L): CB 40.910 40.910 41.166 -0.256 RESID 27 (S): N 113.793 113.793 113.933 -0.140 RESID 27 (S): HA 4.454 4.454 4.489 -0.035 RESID 27 (S): C 175.696 175.696 175.451 0.245 RESID 27 (S): CA 60.804 60.804 59.034 1.770 RESID 27 (S): CB 63.311 63.311 64.691 -1.380 RESID 28 (K): N 120.122 120.122 120.567 -0.445 RESID 28 (K): HA 4.621 4.621 4.410 0.211 RESID 28 (K): C 177.281 177.281 176.438 0.843 RESID 28 (K): CA 54.663 54.663 54.978 -0.315 RESID 28 (K): CB 33.076 33.076 32.306 0.770 RESID 29 (V): N 120.916 120.916 114.552 6.364 RESID 29 (V): HA 3.873 3.873 3.769 0.104 RESID 29 (V): CA 63.625 63.625 61.373 2.252 RESID 29 (V): CB 32.440 32.440 31.740 0.700 RESID 30 (E): N 127.248 127.248 124.020 3.228 RESID 30 (E): HA 4.394 4.394 4.500 -0.106 RESID 30 (E): CA 54.427 54.427 54.406 0.021 RESID 30 (E): CB 32.178 32.178 31.931 0.247 RESID 31 (F): N 126.351 126.351 124.126 2.225 RESID 31 (F): HA 4.476 4.476 4.507 -0.031 RESID 31 (F): CA 56.433 56.433 58.614 -2.181 RESID 31 (F): CB 35.635 35.635 38.365 -2.730 RESID 32 (V): N 128.354 128.354 122.859 5.495 RESID 32 (V): HA 3.867 3.867 3.793 0.074 RESID 32 (V): CA 64.020 64.020 64.000 0.020 RESID 32 (V): CB 32.074 32.074 32.225 -0.151 RESID 33 (G): N 107.690 107.690 105.500 2.190 RESID 33 (G): CA 45.766 45.766 44.566 1.200 RESID 34 (A): N 120.706 120.706 121.505 -0.799 RESID 34 (A): HA 5.154 5.154 4.827 0.327 RESID 34 (A): CA 49.819 49.819 51.914 -2.095 RESID 34 (A): CB 21.862 21.862 21.209 0.653 RESID 35 (Y): N 115.457 115.457 118.607 -3.150 RESID 35 (Y): HA 4.943 4.943 4.903 0.040 RESID 35 (Y): CA 56.327 56.327 55.350 0.977 RESID 35 (Y): CB 42.558 42.558 41.084 1.474 RESID 36 (P): HA 4.660 4.660 4.562 0.098 RESID 36 (P): C 174.733 174.733 175.886 -1.153 RESID 36 (P): CA 63.939 63.939 63.528 0.411 RESID 36 (P): CB 32.367 32.367 32.569 -0.202 RESID 37 (S): N 109.883 109.883 112.043 -2.160 RESID 37 (S): HA 4.819 4.819 4.635 0.184 RESID 37 (S): C 173.943 173.943 174.105 -0.162 RESID 37 (S): CA 56.502 56.502 56.704 -0.202 RESID 37 (S): CB 66.351 66.351 64.733 1.618 RESID 38 (Y): N 122.819 122.819 126.352 -3.533 RESID 38 (Y): HA 3.051 3.051 4.380 -1.329 RESID 38 (Y): C 177.295 177.295 176.576 0.719 RESID 38 (Y): CA 62.073 62.073 60.530 1.543 RESID 38 (Y): CB 37.664 37.664 38.613 -0.949 RESID 39 (D): N 116.964 116.964 119.339 -2.375 RESID 39 (D): HA 4.221 4.221 4.224 -0.003 RESID 39 (D): C 179.740 179.740 178.252 1.488 RESID 39 (D): CA 57.754 57.754 57.293 0.461 RESID 39 (D): CB 40.895 40.895 40.558 0.337 RESID 40 (E): N 116.783 116.783 118.400 -1.617 RESID 40 (E): HA 3.969 3.969 3.959 0.010 RESID 40 (E): C 178.947 178.947 178.333 0.614 RESID 40 (E): CA 59.212 59.212 58.945 0.267 RESID 40 (E): CB 30.282 30.282 28.967 1.315 RESID 41 (A): N 122.522 122.522 121.862 0.660 RESID 41 (A): HA 3.040 3.040 4.001 -0.961 RESID 41 (A): C 178.474 178.474 179.276 -0.802 RESID 41 (A): CA 54.115 54.115 54.883 -0.767 RESID 41 (A): CB 18.548 18.548 18.347 0.201 RESID 42 (H): N 118.486 118.486 118.238 0.248 RESID 42 (H): HA 3.850 3.850 4.222 -0.372 RESID 42 (H): C 177.400 177.400 177.412 -0.012 RESID 42 (H): CA 60.187 60.187 59.056 1.131 RESID 42 (H): CB 29.999 29.999 29.865 0.134 RESID 43 (K): N 118.483 118.483 119.345 -0.862 RESID 43 (K): HA 3.855 3.855 3.991 -0.136 RESID 43 (K): CA 60.084 60.084 57.928 2.156 RESID 43 (K): CB 32.696 32.696 31.992 0.704 RESID 44 (A): N 121.891 121.891 121.895 -0.004 RESID 44 (A): HA 3.967 3.967 4.034 -0.067 RESID 44 (A): C 180.412 180.412 178.828 1.584 RESID 44 (A): CA 54.705 54.705 54.551 0.154 RESID 44 (A): CB 19.059 19.059 17.939 1.120 RESID 45 (W): N 119.065 119.065 120.501 -1.436 RESID 45 (W): HA 3.434 3.434 4.275 -0.841 RESID 45 (W): C 176.748 176.748 177.252 -0.504 RESID 45 (W): CA 62.540 62.540 61.238 1.302 RESID 45 (W): CB 29.142 29.142 29.046 0.096 RESID 46 (K): N 119.011 119.011 118.759 0.252 RESID 46 (K): HA 2.943 2.943 3.230 -0.287 RESID 46 (K): C 178.523 178.523 178.207 0.316 RESID 46 (K): CA 59.287 59.287 57.636 1.651 RESID 46 (K): CB 32.537 32.537 31.195 1.342 RESID 47 (A): N 118.189 118.189 122.743 -4.554 RESID 47 (A): HA 3.960 3.960 3.951 0.009 RESID 47 (A): C 180.604 180.604 179.782 0.822 RESID 47 (A): CA 54.203 54.203 55.104 -0.901 RESID 47 (A): CB 18.167 18.167 18.147 0.020 RESID 48 (K): N 116.778 116.778 118.107 -1.329 RESID 48 (K): HA 3.760 3.760 3.918 -0.158 RESID 48 (K): C 178.378 178.378 178.555 -0.177 RESID 48 (K): CA 55.937 55.937 57.997 -2.060 RESID 48 (K): CB 30.409 30.409 32.084 -1.675 RESID 49 (A): N 121.343 121.343 122.135 -0.792 RESID 49 (A): HA 3.760 3.760 4.072 -0.312 RESID 49 (A): C 180.075 180.075 180.306 -0.231 RESID 49 (A): CA 54.077 54.077 54.770 -0.693 RESID 49 (A): CB 17.622 17.622 18.236 -0.614 RESID 50 (Q): N 114.507 114.507 117.143 -2.636 RESID 50 (Q): HA 4.119 4.119 4.027 0.092 RESID 50 (Q): C 176.838 176.838 177.265 -0.427 RESID 50 (Q): CA 56.643 56.643 57.660 -1.017 RESID 50 (Q): CB 28.810 28.810 28.752 0.058 RESID 51 (A): N 121.078 121.078 120.437 0.641 RESID 51 (A): HA 4.378 4.378 4.231 0.147 RESID 51 (A): C 178.394 178.394 178.285 0.109 RESID 51 (A): CA 52.823 52.823 53.517 -0.694 RESID 51 (A): CB 19.355 19.355 18.820 0.535 RESID 52 (T): N 111.735 111.735 111.820 -0.085 RESID 52 (T): HA 4.443 4.443 4.605 -0.162 RESID 52 (T): C 175.345 175.345 173.894 1.451 RESID 52 (T): CA 61.884 61.884 60.073 1.811 RESID 52 (T): CB 69.455 69.455 67.901 1.554 RESID 53 (V): N 120.702 120.702 122.112 -1.410 RESID 53 (V): HA 4.135 4.135 3.846 0.289 RESID 53 (V): C 176.425 176.425 176.620 -0.195 RESID 53 (V): CA 63.005 63.005 63.972 -0.967 RESID 53 (V): CB 32.723 32.723 32.021 0.702 RESID 54 (D): N 120.122 120.122 119.579 0.543 RESID 54 (D): HA 4.606 4.606 4.437 0.169 RESID 54 (D): C 176.471 176.471 176.082 0.389 RESID 54 (D): CA 54.740 54.740 56.066 -1.326 RESID 54 (D): CB 41.158 41.158 40.693 0.465 RESID 55 (N): N 117.542 117.542 117.086 0.456 RESID 55 (N): HA 4.767 4.767 4.676 0.091 RESID 55 (N): C 175.457 175.457 175.880 -0.423 RESID 55 (N): CA 53.082 53.082 53.725 -0.643 RESID 55 (N): CB 38.700 38.700 39.277 -0.577 RESID 56 (A): N 122.962 122.962 126.209 -3.247 RESID 56 (A): HA 4.307 4.307 4.020 0.287 RESID 56 (A): C 178.144 178.144 177.644 0.500 RESID 56 (A): CA 53.189 53.189 53.856 -0.667 RESID 56 (A): CB 19.270 19.270 19.195 0.076 RESID 57 (H): N 114.258 114.258 114.292 -0.034 RESID 57 (H): HA 4.718 4.718 4.733 -0.015 RESID 57 (H): C 174.283 174.283 174.023 0.260 RESID 57 (H): CA 55.538 55.538 54.550 0.988 RESID 57 (H): CB 29.348 29.348 31.110 -1.762 RESID 58 (A): N 122.364 122.364 124.497 -2.133 RESID 58 (A): HA 4.301 4.301 4.571 -0.270 RESID 58 (A): C 176.549 176.549 177.199 -0.650 RESID 58 (A): CA 52.249 52.249 52.161 0.088 RESID 58 (A): CB 19.898 19.898 19.303 0.595 RESID 59 (R): N 120.664 120.664 124.574 -3.910 RESID 59 (R): HA 4.577 4.577 4.538 0.039 RESID 59 (R): C 174.047 174.047 173.999 0.048 RESID 59 (R): CA 53.959 53.959 53.972 -0.013 RESID 59 (R): CB 34.241 34.241 32.976 1.265 RESID 60 (Y): N 117.222 117.222 121.582 -4.360 RESID 60 (Y): HA 5.403 5.403 4.578 0.825 RESID 60 (Y): C 176.206 176.206 174.566 1.640 RESID 60 (Y): CA 57.256 57.256 57.589 -0.333 RESID 60 (Y): CB 42.214 42.214 40.267 1.947 RESID 61 (F): N 117.727 117.727 120.656 -2.929 RESID 61 (F): HA 5.294 5.294 5.167 0.127 RESID 61 (F): C 174.358 174.358 174.782 -0.424 RESID 61 (F): CA 57.123 57.123 56.166 0.957 RESID 61 (F): CB 45.819 45.819 43.029 2.790 RESID 62 (I): N 118.711 118.711 119.437 -0.726 RESID 62 (I): HA 5.114 5.114 4.960 0.154 RESID 62 (I): C 174.937 174.937 175.347 -0.410 RESID 62 (I): CA 60.625 60.625 60.240 0.385 RESID 62 (I): CB 41.174 41.174 41.080 0.094 RESID 63 (I): N 125.236 125.236 121.812 3.424 RESID 63 (I): HA 4.732 4.732 4.440 0.292 RESID 63 (I): C 176.218 176.218 174.452 1.766 RESID 63 (I): CA 59.821 59.821 59.407 0.413 RESID 63 (I): CB 42.541 42.541 42.779 -0.237 RESID 64 (H): N 127.707 127.707 119.749 7.958 RESID 64 (H): HA 4.553 4.553 4.186 0.367 RESID 64 (H): C 174.365 174.365 174.451 -0.086 RESID 64 (H): CA 53.539 53.539 54.148 -0.609 RESID 64 (H): CB 30.765 30.765 28.203 2.562 RESID 65 (A): N 131.873 131.873 128.334 3.539 RESID 65 (A): HA 4.555 4.555 4.560 -0.005 RESID 65 (A): C 174.433 174.433 175.349 -0.916 RESID 65 (A): CA 50.374 50.374 51.431 -1.057 RESID 65 (A): CB 18.767 18.767 18.566 0.201 RESID 66 (H): N 120.753 120.753 121.276 -0.523 RESID 66 (H): HA 4.171 4.171 4.616 -0.445 RESID 66 (H): C 175.249 175.249 175.046 0.203 RESID 66 (H): CA 57.499 57.499 57.397 0.102 RESID 66 (H): CB 30.570 30.570 31.741 -1.171 RESID 67 (K): N 117.601 117.601 123.464 -5.863 RESID 67 (K): HA 4.427 4.427 4.469 -0.042 RESID 67 (K): C 174.799 174.799 176.002 -1.203 RESID 67 (K): CA 55.068 55.068 55.058 0.010 RESID 67 (K): CB 34.784 34.784 31.364 3.420 RESID 68 (L): N 127.238 127.238 125.094 2.144 RESID 68 (L): HA 4.447 4.447 4.399 0.048 RESID 68 (L): C 175.878 175.878 177.296 -1.418 RESID 68 (L): CA 54.463 54.463 53.935 0.528 RESID 68 (L): CB 41.572 41.572 42.425 -0.853 RESID 69 (L): N 123.968 123.968 124.471 -0.503 RESID 69 (L): HA 4.515 4.515 4.274 0.241 RESID 69 (L): C 176.630 176.630 176.332 0.298 RESID 69 (L): CA 55.204 55.204 54.658 0.546 RESID 69 (L): CB 42.232 42.232 41.477 0.755 RESID 70 (D): N 122.630 122.630 126.005 -3.375 RESID 70 (D): HA 5.237 5.237 4.978 0.259 RESID 70 (D): CA 49.989 49.989 50.964 -0.975 RESID 70 (D): CB 42.502 42.502 42.505 -0.003 RESID 71 (P): HA 4.307 4.307 4.482 -0.175 RESID 71 (P): C 177.095 177.095 176.860 0.235 RESID 71 (P): CA 62.552 62.552 63.734 -1.183 RESID 71 (P): CB 30.961 30.961 31.886 -0.925 RESID 72 (S): N 114.226 114.226 114.700 -0.474 RESID 72 (S): HA 4.455 4.455 4.266 0.189 RESID 72 (S): C 175.162 175.162 175.555 -0.393 RESID 72 (S): CA 60.232 60.232 60.761 -0.529 RESID 72 (S): CB 63.899 63.899 63.802 0.097 RESID 73 (E): N 121.971 121.971 119.222 2.749 RESID 73 (E): HA 4.408 4.408 4.517 -0.109 RESID 73 (E): C 176.312 176.312 177.301 -0.989 RESID 73 (E): CA 56.613 56.613 55.598 1.015 RESID 73 (E): CB 30.879 30.879 30.522 0.357 N HA C CA CB H RESID 3 (D): -3.993 -0.069 0.972 0.987 -0.585 ----- RESID 4 (K): -5.473 -0.048 -0.843 -0.062 0.663 ----- RESID 5 (Q): -0.438 0.320 -1.119 0.230 1.773 ----- RESID 6 (L): 4.587 0.412 0.025 -1.811 0.290 ----- RESID 7 (L): 0.086 -0.360 1.558 4.192 -1.597 ----- RESID 8 (H): 5.394 0.828 ----- -0.292 4.848 ----- RESID 9 (I): -0.142 1.280 ----- -2.521 3.812 ----- RESID 10 (V): 6.502 0.542 ----- 0.585 1.532 ----- RESID 11 (V): 0.205 0.896 ----- -1.458 1.389 ----- RESID 12 (G): 0.363 ----- ----- 1.342 ----- ----- RESID 13 (G): -3.563 ----- -0.108 0.671 ----- ----- RESID 14 (E): -2.713 0.008 1.369 0.248 0.661 ----- RESID 15 (L): 0.726 0.159 1.775 0.455 -0.145 ----- RESID 16 (K): 2.692 0.144 ----- -0.817 1.529 ----- RESID 17 (D): 5.570 0.009 ----- 0.642 -2.263 ----- RESID 18 (V): 0.982 0.411 -1.530 -3.948 2.299 ----- RESID 19 (A): 1.867 -0.184 0.436 0.375 -0.523 ----- RESID 20 (G): -0.073 ----- -1.162 -0.622 ----- ----- RESID 21 (V): -5.393 -0.019 -0.675 -0.198 -0.322 ----- RESID 22 (E): 4.786 0.263 ----- -0.181 2.515 ----- RESID 23 (F): 1.298 0.202 0.252 1.551 0.706 ----- RESID 24 (R): -2.446 -0.008 0.593 0.486 0.309 ----- RESID 25 (D): 2.086 0.043 1.772 -0.905 -0.888 ----- RESID 26 (L): 1.895 -0.354 1.664 1.423 -0.256 ----- RESID 27 (S): -0.140 -0.035 0.245 1.770 -1.380 ----- RESID 28 (K): -0.445 0.211 0.843 -0.315 0.770 ----- RESID 29 (V): 6.364 0.104 ----- 2.252 0.700 ----- RESID 30 (E): 3.228 -0.106 ----- 0.021 0.247 ----- RESID 31 (F): 2.225 -0.031 ----- -2.181 -2.730 ----- RESID 32 (V): 5.495 0.074 ----- 0.020 -0.151 ----- RESID 33 (G): 2.190 ----- ----- 1.200 ----- ----- RESID 34 (A): -0.799 0.327 ----- -2.095 0.653 ----- RESID 35 (Y): -3.150 0.040 ----- 0.977 1.474 ----- RESID 36 (P): ----- 0.098 -1.153 0.411 -0.202 ----- RESID 37 (S): -2.160 0.184 -0.162 -0.202 1.618 ----- RESID 38 (Y): -3.533 -1.329 0.719 1.543 -0.949 ----- RESID 39 (D): -2.375 -0.003 1.488 0.461 0.337 ----- RESID 40 (E): -1.617 0.010 0.614 0.267 1.315 ----- RESID 41 (A): 0.660 -0.961 -0.802 -0.767 0.201 ----- RESID 42 (H): 0.248 -0.372 -0.012 1.131 0.134 ----- RESID 43 (K): -0.862 -0.136 ----- 2.156 0.704 ----- RESID 44 (A): -0.004 -0.067 1.584 0.154 1.120 ----- RESID 45 (W): -1.436 -0.841 -0.504 1.302 0.096 ----- RESID 46 (K): 0.252 -0.287 0.316 1.651 1.342 ----- RESID 47 (A): -4.554 0.009 0.822 -0.901 0.020 ----- RESID 48 (K): -1.329 -0.158 -0.177 -2.060 -1.675 ----- RESID 49 (A): -0.792 -0.312 -0.231 -0.693 -0.614 ----- RESID 50 (Q): -2.636 0.092 -0.427 -1.017 0.058 ----- RESID 51 (A): 0.641 0.147 0.109 -0.694 0.535 ----- RESID 52 (T): -0.085 -0.162 1.451 1.811 1.554 ----- RESID 53 (V): -1.410 0.289 -0.195 -0.967 0.702 ----- RESID 54 (D): 0.543 0.169 0.389 -1.326 0.465 ----- RESID 55 (N): 0.456 0.091 -0.423 -0.643 -0.577 ----- RESID 56 (A): -3.247 0.287 0.500 -0.667 0.076 ----- RESID 57 (H): -0.034 -0.015 0.260 0.988 -1.762 ----- RESID 58 (A): -2.133 -0.270 -0.650 0.088 0.595 ----- RESID 59 (R): -3.910 0.039 0.048 -0.013 1.265 ----- RESID 60 (Y): -4.360 0.825 1.640 -0.333 1.947 ----- RESID 61 (F): -2.929 0.127 -0.424 0.957 2.790 ----- RESID 62 (I): -0.726 0.154 -0.410 0.385 0.094 ----- RESID 63 (I): 3.424 0.292 1.766 0.413 -0.237 ----- RESID 64 (H): 7.958 0.367 -0.086 -0.609 2.562 ----- RESID 65 (A): 3.539 -0.005 -0.916 -1.057 0.201 ----- RESID 66 (H): -0.523 -0.445 0.203 0.102 -1.171 ----- RESID 67 (K): -5.863 -0.042 -1.203 0.010 3.420 ----- RESID 68 (L): 2.144 0.048 -1.418 0.528 -0.853 ----- RESID 69 (L): -0.503 0.241 0.298 0.546 0.755 ----- RESID 70 (D): -3.375 0.259 ----- -0.975 -0.003 ----- RESID 71 (P): ----- -0.175 0.235 -1.183 -0.925 ----- RESID 72 (S): -0.474 0.189 -0.393 -0.529 0.097 ----- RESID 73 (E): 2.749 -0.109 -0.989 1.015 0.357 ----- DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 69 Average Difference: -0.022 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 72 Average Difference: -0.051 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 55 Average Difference: -0.165 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 72 Average Difference: -0.053 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 68 Average Difference: -0.467 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.535 0.001 RESID 2 (P): C 176.988 176.988 175.806 1.182 RESID 2 (P): CA 63.332 63.332 62.973 0.359 RESID 2 (P): CB 32.241 32.241 31.434 0.807 RESID 3 (D): N 120.121 120.121 121.578 -1.457 RESID 3 (D): HA 4.626 4.626 4.513 0.113 RESID 3 (D): C 176.550 176.550 175.715 0.835 RESID 3 (D): CA 54.584 54.584 55.086 -0.502 RESID 3 (D): CB 41.274 41.274 41.170 0.104 RESID 4 (K): N 120.298 120.298 125.326 -5.028 RESID 4 (K): HA 4.451 4.451 4.692 -0.241 RESID 4 (K): C 176.439 176.439 177.252 -0.813 RESID 4 (K): CA 55.908 55.908 54.838 1.070 RESID 4 (K): CB 33.819 33.819 35.214 -1.395 RESID 5 (Q): N 122.085 122.085 121.094 0.991 RESID 5 (Q): HA 4.463 4.463 4.093 0.370 RESID 5 (Q): C 175.305 175.305 176.550 -1.245 RESID 5 (Q): CA 56.317 56.317 57.380 -1.063 RESID 5 (Q): CB 30.468 30.468 28.849 1.619 RESID 6 (L): N 127.607 127.607 122.671 4.936 RESID 6 (L): HA 4.773 4.773 4.443 0.330 RESID 6 (L): C 176.477 176.477 175.331 1.146 RESID 6 (L): CA 54.069 54.069 55.232 -1.163 RESID 6 (L): CB 42.540 42.540 42.057 0.483 RESID 7 (L): N 124.306 124.306 124.328 -0.022 RESID 7 (L): HA 4.587 4.587 4.908 -0.321 RESID 7 (L): C 176.499 176.499 175.154 1.345 RESID 7 (L): CA 57.062 57.062 53.050 4.012 RESID 7 (L): CB 42.566 42.566 43.400 -0.834 RESID 8 (H): N 124.882 124.882 119.699 5.183 RESID 8 (H): HA 5.791 5.791 5.140 0.651 RESID 8 (H): CA 55.301 55.301 55.166 0.135 RESID 8 (H): CB 33.539 33.539 28.897 4.642 RESID 9 (I): N 119.723 119.723 120.293 -0.570 RESID 9 (I): HA 5.559 5.559 4.277 1.282 RESID 9 (I): CA 59.010 59.010 61.689 -2.679 RESID 9 (I): CB 42.600 42.600 38.955 3.645 RESID 10 (V): N 124.236 124.236 115.105 9.131 RESID 10 (V): HA 5.581 5.581 4.900 0.681 RESID 10 (V): CA 61.294 61.294 60.359 0.935 RESID 10 (V): CB 34.158 34.158 33.778 0.380 RESID 11 (V): N 119.677 119.677 124.171 -4.494 RESID 11 (V): HA 5.743 5.743 4.963 0.780 RESID 11 (V): CA 58.090 58.090 59.941 -1.851 RESID 11 (V): CB 36.591 36.591 35.127 1.464 RESID 12 (G): N 107.410 107.410 112.562 -5.152 RESID 12 (G): CA 46.567 46.567 44.751 1.816 RESID 13 (G): N 103.550 103.550 107.926 -4.376 RESID 13 (G): C 172.290 172.290 172.321 -0.031 RESID 13 (G): CA 45.021 45.021 44.358 0.663 RESID 14 (E): N 118.735 118.735 120.723 -1.988 RESID 14 (E): HA 4.607 4.607 4.904 -0.297 RESID 14 (E): C 177.819 177.819 176.211 1.608 RESID 14 (E): CA 56.488 56.488 55.584 0.904 RESID 14 (E): CB 31.001 31.001 31.433 -0.432 RESID 15 (L): N 125.767 125.767 123.649 2.118 RESID 15 (L): HA 4.872 4.872 4.940 -0.068 RESID 15 (L): C 178.742 178.742 177.299 1.443 RESID 15 (L): CA 54.321 54.321 52.545 1.776 RESID 15 (L): CB 42.981 42.981 43.555 -0.574 RESID 16 (K): N 120.328 120.328 120.017 0.311 RESID 16 (K): HA 4.157 4.157 4.144 0.013 RESID 16 (K): CA 57.359 57.359 58.923 -1.564 RESID 16 (K): CB 34.874 34.874 32.922 1.952 RESID 17 (D): N 121.541 121.541 117.442 4.099 RESID 17 (D): HA 4.864 4.864 4.522 0.342 RESID 17 (D): CA 53.484 53.484 52.396 1.088 RESID 17 (D): CB 40.908 40.908 43.290 -2.382 RESID 18 (V): N 117.413 117.413 116.385 1.028 RESID 18 (V): HA 4.333 4.333 4.106 0.227 RESID 18 (V): C 175.600 175.600 176.706 -1.106 RESID 18 (V): CA 61.089 61.089 64.183 -3.094 RESID 18 (V): CB 34.254 34.254 32.037 2.217 RESID 19 (A): N 122.852 122.852 121.214 1.638 RESID 19 (A): HA 4.393 4.393 4.634 -0.241 RESID 19 (A): C 178.737 178.737 178.146 0.591 RESID 19 (A): CA 52.941 52.941 51.879 1.062 RESID 19 (A): CB 18.997 18.997 19.688 -0.691 RESID 20 (G): N 107.686 107.686 107.871 -0.185 RESID 20 (G): C 173.316 173.316 173.994 -0.678 RESID 20 (G): CA 44.611 44.611 44.669 -0.058 RESID 21 (V): N 117.897 117.897 120.234 -2.337 RESID 21 (V): HA 3.950 3.950 4.057 -0.107 RESID 21 (V): C 174.804 174.804 174.963 -0.159 RESID 21 (V): CA 62.027 62.027 61.295 0.732 RESID 21 (V): CB 32.034 32.034 31.875 0.159 RESID 22 (E): N 124.637 124.637 121.597 3.040 RESID 22 (E): HA 4.320 4.320 4.243 0.077 RESID 22 (E): CA 54.905 54.905 54.767 0.138 RESID 22 (E): CB 32.883 32.883 27.904 4.979 RESID 23 (F): N 124.102 124.102 124.778 -0.676 RESID 23 (F): HA 4.695 4.695 4.374 0.321 RESID 23 (F): C 177.013 177.013 176.909 0.104 RESID 23 (F): CA 59.019 59.019 59.253 -0.234 RESID 23 (F): CB 38.771 38.771 38.224 0.547 RESID 24 (R): N 121.555 121.555 124.405 -2.850 RESID 24 (R): HA 3.868 3.868 4.090 -0.222 RESID 24 (R): C 176.567 176.567 176.430 0.137 RESID 24 (R): CA 59.302 59.302 58.222 1.080 RESID 24 (R): CB 30.855 30.855 31.148 -0.292 RESID 25 (D): N 116.629 116.629 115.512 1.117 RESID 25 (D): HA 4.791 4.791 4.767 0.024 RESID 25 (D): C 177.266 177.266 175.178 2.088 RESID 25 (D): CA 52.808 52.808 53.481 -0.673 RESID 25 (D): CB 41.962 41.962 42.931 -0.968 RESID 26 (L): N 125.814 125.814 122.940 2.874 RESID 26 (L): HA 3.956 3.956 4.366 -0.410 RESID 26 (L): C 178.850 178.850 177.688 1.162 RESID 26 (L): CA 57.354 57.354 55.481 1.873 RESID 26 (L): CB 40.910 40.910 41.213 -0.303 RESID 27 (S): N 113.793 113.793 114.489 -0.696 RESID 27 (S): HA 4.454 4.454 4.366 0.088 RESID 27 (S): C 175.696 175.696 175.422 0.274 RESID 27 (S): CA 60.804 60.804 59.797 1.006 RESID 27 (S): CB 63.311 63.311 63.368 -0.057 RESID 28 (K): N 120.122 120.122 119.396 0.726 RESID 28 (K): HA 4.621 4.621 4.477 0.144 RESID 28 (K): C 177.281 177.281 176.056 1.225 RESID 28 (K): CA 54.663 54.663 55.433 -0.770 RESID 28 (K): CB 33.076 33.076 32.359 0.717 RESID 29 (V): N 120.916 120.916 116.626 4.290 RESID 29 (V): HA 3.873 3.873 3.954 -0.081 RESID 29 (V): CA 63.625 63.625 60.605 3.019 RESID 29 (V): CB 32.440 32.440 30.488 1.952 RESID 30 (E): N 127.248 127.248 127.970 -0.722 RESID 30 (E): HA 4.394 4.394 4.375 0.019 RESID 30 (E): CA 54.427 54.427 55.195 -0.768 RESID 30 (E): CB 32.178 32.178 30.372 1.806 RESID 31 (F): N 126.351 126.351 126.893 -0.542 RESID 31 (F): HA 4.476 4.476 4.486 -0.010 RESID 31 (F): CA 56.433 56.433 59.086 -2.653 RESID 31 (F): CB 35.635 35.635 38.272 -2.637 RESID 32 (V): N 128.354 128.354 123.097 5.257 RESID 32 (V): HA 3.867 3.867 3.826 0.041 RESID 32 (V): CA 64.020 64.020 63.878 0.142 RESID 32 (V): CB 32.074 32.074 32.374 -0.300 RESID 33 (G): N 107.690 107.690 105.380 2.310 RESID 33 (G): CA 45.766 45.766 44.596 1.170 RESID 34 (A): N 120.706 120.706 121.427 -0.721 RESID 34 (A): HA 5.154 5.154 4.758 0.396 RESID 34 (A): CA 49.819 49.819 52.197 -2.378 RESID 34 (A): CB 21.862 21.862 20.887 0.975 RESID 35 (Y): N 115.457 115.457 120.574 -5.117 RESID 35 (Y): HA 4.943 4.943 4.869 0.074 RESID 35 (Y): CA 56.327 56.327 55.216 1.111 RESID 35 (Y): CB 42.558 42.558 40.246 2.312 RESID 36 (P): HA 4.660 4.660 4.479 0.181 RESID 36 (P): C 174.733 174.733 176.009 -1.276 RESID 36 (P): CA 63.939 63.939 63.724 0.215 RESID 36 (P): CB 32.367 32.367 32.633 -0.266 RESID 37 (S): N 109.883 109.883 112.502 -2.619 RESID 37 (S): HA 4.819 4.819 4.671 0.148 RESID 37 (S): C 173.943 173.943 174.303 -0.360 RESID 37 (S): CA 56.502 56.502 56.054 0.448 RESID 37 (S): CB 66.351 66.351 64.759 1.592 RESID 38 (Y): N 122.819 122.819 127.039 -4.220 RESID 38 (Y): HA 3.051 3.051 4.283 -1.232 RESID 38 (Y): C 177.295 177.295 176.603 0.692 RESID 38 (Y): CA 62.073 62.073 61.236 0.838 RESID 38 (Y): CB 37.664 37.664 38.715 -1.051 RESID 39 (D): N 116.964 116.964 117.492 -0.528 RESID 39 (D): HA 4.221 4.221 4.248 -0.027 RESID 39 (D): C 179.740 179.740 178.128 1.612 RESID 39 (D): CA 57.754 57.754 57.014 0.740 RESID 39 (D): CB 40.895 40.895 40.722 0.173 RESID 40 (E): N 116.783 116.783 118.976 -2.193 RESID 40 (E): HA 3.969 3.969 3.939 0.030 RESID 40 (E): C 178.947 178.947 178.403 0.544 RESID 40 (E): CA 59.212 59.212 58.949 0.263 RESID 40 (E): CB 30.282 30.282 28.963 1.319 RESID 41 (A): N 122.522 122.522 121.059 1.463 RESID 41 (A): HA 3.040 3.040 4.140 -1.100 RESID 41 (A): C 178.474 178.474 179.209 -0.735 RESID 41 (A): CA 54.115 54.115 54.517 -0.402 RESID 41 (A): CB 18.548 18.548 18.378 0.170 RESID 42 (H): N 118.486 118.486 118.882 -0.396 RESID 42 (H): HA 3.850 3.850 4.090 -0.240 RESID 42 (H): C 177.400 177.400 177.078 0.322 RESID 42 (H): CA 60.187 60.187 59.319 0.869 RESID 42 (H): CB 29.999 29.999 29.838 0.161 RESID 43 (K): N 118.483 118.483 119.093 -0.610 RESID 43 (K): HA 3.855 3.855 3.882 -0.027 RESID 43 (K): CA 60.084 60.084 58.115 1.969 RESID 43 (K): CB 32.696 32.696 31.987 0.709 RESID 44 (A): N 121.891 121.891 120.990 0.901 RESID 44 (A): HA 3.967 3.967 3.988 -0.021 RESID 44 (A): C 180.412 180.412 178.821 1.591 RESID 44 (A): CA 54.705 54.705 54.914 -0.209 RESID 44 (A): CB 19.059 19.059 17.998 1.061 RESID 45 (W): N 119.065 119.065 119.788 -0.723 RESID 45 (W): HA 3.434 3.434 4.270 -0.836 RESID 45 (W): C 176.748 176.748 177.598 -0.850 RESID 45 (W): CA 62.540 62.540 60.976 1.564 RESID 45 (W): CB 29.142 29.142 28.991 0.152 RESID 46 (K): N 119.011 119.011 118.937 0.074 RESID 46 (K): HA 2.943 2.943 3.154 -0.211 RESID 46 (K): C 178.523 178.523 178.183 0.340 RESID 46 (K): CA 59.287 59.287 58.088 1.199 RESID 46 (K): CB 32.537 32.537 31.188 1.349 RESID 47 (A): N 118.189 118.189 122.054 -3.865 RESID 47 (A): HA 3.960 3.960 3.987 -0.027 RESID 47 (A): C 180.604 180.604 179.853 0.751 RESID 47 (A): CA 54.203 54.203 55.054 -0.851 RESID 47 (A): CB 18.167 18.167 18.181 -0.014 RESID 48 (K): N 116.778 116.778 117.754 -0.976 RESID 48 (K): HA 3.760 3.760 3.985 -0.225 RESID 48 (K): C 178.378 178.378 178.416 -0.038 RESID 48 (K): CA 55.937 55.937 57.934 -1.998 RESID 48 (K): CB 30.409 30.409 32.069 -1.660 RESID 49 (A): N 121.343 121.343 122.004 -0.661 RESID 49 (A): HA 3.760 3.760 4.137 -0.377 RESID 49 (A): C 180.075 180.075 178.595 1.480 RESID 49 (A): CA 54.077 54.077 54.495 -0.418 RESID 49 (A): CB 17.622 17.622 18.221 -0.599 RESID 50 (Q): N 114.507 114.507 115.721 -1.214 RESID 50 (Q): HA 4.119 4.119 4.153 -0.034 RESID 50 (Q): C 176.838 176.838 178.126 -1.288 RESID 50 (Q): CA 56.643 56.643 57.496 -0.853 RESID 50 (Q): CB 28.810 28.810 29.029 -0.219 RESID 51 (A): N 121.078 121.078 122.339 -1.261 RESID 51 (A): HA 4.378 4.378 4.266 0.112 RESID 51 (A): C 178.394 178.394 178.815 -0.421 RESID 51 (A): CA 52.823 52.823 54.346 -1.523 RESID 51 (A): CB 19.355 19.355 19.004 0.351 RESID 52 (T): N 111.735 111.735 111.281 0.454 RESID 52 (T): HA 4.443 4.443 4.364 0.079 RESID 52 (T): C 175.345 175.345 175.771 -0.426 RESID 52 (T): CA 61.884 61.884 61.200 0.684 RESID 52 (T): CB 69.455 69.455 67.938 1.517 RESID 53 (V): N 120.702 120.702 118.573 2.129 RESID 53 (V): HA 4.135 4.135 3.918 0.217 RESID 53 (V): C 176.425 176.425 176.354 0.071 RESID 53 (V): CA 63.005 63.005 64.329 -1.324 RESID 53 (V): CB 32.723 32.723 31.250 1.473 RESID 54 (D): N 120.122 120.122 119.187 0.935 RESID 54 (D): HA 4.606 4.606 4.595 0.011 RESID 54 (D): C 176.471 176.471 176.007 0.464 RESID 54 (D): CA 54.740 54.740 55.412 -0.672 RESID 54 (D): CB 41.158 41.158 40.907 0.251 RESID 55 (N): N 117.542 117.542 118.461 -0.919 RESID 55 (N): HA 4.767 4.767 4.653 0.114 RESID 55 (N): C 175.457 175.457 174.731 0.726 RESID 55 (N): CA 53.082 53.082 53.101 -0.019 RESID 55 (N): CB 38.700 38.700 39.667 -0.967 RESID 56 (A): N 122.962 122.962 126.014 -3.052 RESID 56 (A): HA 4.307 4.307 4.183 0.124 RESID 56 (A): C 178.144 178.144 176.607 1.537 RESID 56 (A): CA 53.189 53.189 52.157 1.032 RESID 56 (A): CB 19.270 19.270 18.897 0.373 RESID 57 (H): N 114.258 114.258 116.249 -1.991 RESID 57 (H): HA 4.718 4.718 4.053 0.665 RESID 57 (H): C 174.283 174.283 174.285 -0.002 RESID 57 (H): CA 55.538 55.538 56.350 -0.812 RESID 57 (H): CB 29.348 29.348 27.887 1.461 RESID 58 (A): N 122.364 122.364 122.153 0.211 RESID 58 (A): HA 4.301 4.301 4.678 -0.377 RESID 58 (A): C 176.549 176.549 176.951 -0.402 RESID 58 (A): CA 52.249 52.249 51.518 0.731 RESID 58 (A): CB 19.898 19.898 19.257 0.641 RESID 59 (R): N 120.664 120.664 124.118 -3.454 RESID 59 (R): HA 4.577 4.577 4.558 0.019 RESID 59 (R): C 174.047 174.047 174.243 -0.196 RESID 59 (R): CA 53.959 53.959 53.479 0.480 RESID 59 (R): CB 34.241 34.241 32.037 2.204 RESID 60 (Y): N 117.222 117.222 122.241 -5.019 RESID 60 (Y): HA 5.403 5.403 4.428 0.975 RESID 60 (Y): C 176.206 176.206 174.630 1.576 RESID 60 (Y): CA 57.256 57.256 58.182 -0.926 RESID 60 (Y): CB 42.214 42.214 40.073 2.141 RESID 61 (F): N 117.727 117.727 120.770 -3.043 RESID 61 (F): HA 5.294 5.294 5.136 0.158 RESID 61 (F): C 174.358 174.358 175.092 -0.734 RESID 61 (F): CA 57.123 57.123 56.163 0.960 RESID 61 (F): CB 45.819 45.819 42.808 3.011 RESID 62 (I): N 118.711 118.711 119.372 -0.661 RESID 62 (I): HA 5.114 5.114 4.869 0.245 RESID 62 (I): C 174.937 174.937 175.166 -0.229 RESID 62 (I): CA 60.625 60.625 60.320 0.305 RESID 62 (I): CB 41.174 41.174 41.233 -0.059 RESID 63 (I): N 125.236 125.236 122.559 2.677 RESID 63 (I): HA 4.732 4.732 4.474 0.258 RESID 63 (I): C 176.218 176.218 174.163 2.055 RESID 63 (I): CA 59.821 59.821 59.293 0.528 RESID 63 (I): CB 42.541 42.541 43.100 -0.559 RESID 64 (H): N 127.707 127.707 119.407 8.300 RESID 64 (H): HA 4.553 4.553 4.434 0.119 RESID 64 (H): C 174.365 174.365 174.602 -0.237 RESID 64 (H): CA 53.539 53.539 55.281 -1.742 RESID 64 (H): CB 30.765 30.765 29.393 1.372 RESID 65 (A): N 131.873 131.873 126.700 5.173 RESID 65 (A): HA 4.555 4.555 4.362 0.193 RESID 65 (A): C 174.433 174.433 176.799 -2.366 RESID 65 (A): CA 50.374 50.374 51.913 -1.539 RESID 65 (A): CB 18.767 18.767 19.904 -1.137 RESID 66 (H): N 120.753 120.753 120.091 0.662 RESID 66 (H): HA 4.171 4.171 4.433 -0.262 RESID 66 (H): C 175.249 175.249 174.653 0.596 RESID 66 (H): CA 57.499 57.499 57.239 0.260 RESID 66 (H): CB 30.570 30.570 29.728 0.842 RESID 67 (K): N 117.601 117.601 124.461 -6.860 RESID 67 (K): HA 4.427 4.427 4.005 0.422 RESID 67 (K): C 174.799 174.799 174.341 0.458 RESID 67 (K): CA 55.068 55.068 56.847 -1.779 RESID 67 (K): CB 34.784 34.784 31.804 2.980 RESID 68 (L): N 127.238 127.238 123.284 3.954 RESID 68 (L): HA 4.447 4.447 4.436 0.011 RESID 68 (L): C 175.878 175.878 177.717 -1.839 RESID 68 (L): CA 54.463 54.463 54.476 -0.013 RESID 68 (L): CB 41.572 41.572 42.455 -0.883 RESID 69 (L): N 123.968 123.968 124.079 -0.111 RESID 69 (L): HA 4.515 4.515 4.317 0.198 RESID 69 (L): C 176.630 176.630 176.483 0.147 RESID 69 (L): CA 55.204 55.204 54.639 0.565 RESID 69 (L): CB 42.232 42.232 40.815 1.417 RESID 70 (D): N 122.630 122.630 124.616 -1.986 RESID 70 (D): HA 5.237 5.237 4.856 0.381 RESID 70 (D): CA 49.989 49.989 51.508 -1.519 RESID 70 (D): CB 42.502 42.502 41.536 0.966 RESID 71 (P): HA 4.307 4.307 4.746 -0.439 RESID 71 (P): C 177.095 177.095 176.767 0.328 RESID 71 (P): CA 62.552 62.552 63.777 -1.225 RESID 71 (P): CB 30.961 30.961 32.011 -1.050 RESID 72 (S): N 114.226 114.226 114.104 0.122 RESID 72 (S): HA 4.455 4.455 4.281 0.174 RESID 72 (S): C 175.162 175.162 175.918 -0.756 RESID 72 (S): CA 60.232 60.232 60.145 0.087 RESID 72 (S): CB 63.899 63.899 63.405 0.494 RESID 73 (E): N 121.971 121.971 120.286 1.685 RESID 73 (E): HA 4.408 4.408 4.487 -0.079 RESID 73 (E): C 176.312 176.312 177.799 -1.487 RESID 73 (E): CA 56.613 56.613 56.248 0.365 RESID 73 (E): CB 30.879 30.879 30.054 0.825 N HA C CA CB H RESID 3 (D): -1.457 0.113 0.835 -0.502 0.104 ----- RESID 4 (K): -5.028 -0.241 -0.813 1.070 -1.395 ----- RESID 5 (Q): 0.991 0.370 -1.245 -1.063 1.619 ----- RESID 6 (L): 4.936 0.330 1.146 -1.163 0.483 ----- RESID 7 (L): -0.022 -0.321 1.345 4.012 -0.834 ----- RESID 8 (H): 5.183 0.651 ----- 0.135 4.642 ----- RESID 9 (I): -0.570 1.282 ----- -2.679 3.645 ----- RESID 10 (V): 9.131 0.681 ----- 0.935 0.380 ----- RESID 11 (V): -4.494 0.780 ----- -1.851 1.464 ----- RESID 12 (G): -5.152 ----- ----- 1.816 ----- ----- RESID 13 (G): -4.376 ----- -0.031 0.663 ----- ----- RESID 14 (E): -1.988 -0.297 1.608 0.904 -0.432 ----- RESID 15 (L): 2.118 -0.068 1.443 1.776 -0.574 ----- RESID 16 (K): 0.311 0.013 ----- -1.564 1.952 ----- RESID 17 (D): 4.099 0.342 ----- 1.088 -2.382 ----- RESID 18 (V): 1.028 0.227 -1.106 -3.094 2.217 ----- RESID 19 (A): 1.638 -0.241 0.591 1.062 -0.691 ----- RESID 20 (G): -0.185 ----- -0.678 -0.058 ----- ----- RESID 21 (V): -2.337 -0.107 -0.159 0.732 0.159 ----- RESID 22 (E): 3.040 0.077 ----- 0.138 4.979 ----- RESID 23 (F): -0.676 0.321 0.104 -0.234 0.547 ----- RESID 24 (R): -2.850 -0.222 0.137 1.080 -0.292 ----- RESID 25 (D): 1.117 0.024 2.088 -0.673 -0.968 ----- RESID 26 (L): 2.874 -0.410 1.162 1.873 -0.303 ----- RESID 27 (S): -0.696 0.088 0.274 1.006 -0.057 ----- RESID 28 (K): 0.726 0.144 1.225 -0.770 0.717 ----- RESID 29 (V): 4.290 -0.081 ----- 3.019 1.952 ----- RESID 30 (E): -0.722 0.019 ----- -0.768 1.806 ----- RESID 31 (F): -0.542 -0.010 ----- -2.653 -2.637 ----- RESID 32 (V): 5.257 0.041 ----- 0.142 -0.300 ----- RESID 33 (G): 2.310 ----- ----- 1.170 ----- ----- RESID 34 (A): -0.721 0.396 ----- -2.378 0.975 ----- RESID 35 (Y): -5.117 0.074 ----- 1.111 2.312 ----- RESID 36 (P): ----- 0.181 -1.276 0.215 -0.266 ----- RESID 37 (S): -2.619 0.148 -0.360 0.448 1.592 ----- RESID 38 (Y): -4.220 -1.232 0.692 0.838 -1.051 ----- RESID 39 (D): -0.528 -0.027 1.612 0.740 0.173 ----- RESID 40 (E): -2.193 0.030 0.544 0.263 1.319 ----- RESID 41 (A): 1.463 -1.100 -0.735 -0.402 0.170 ----- RESID 42 (H): -0.396 -0.240 0.322 0.869 0.161 ----- RESID 43 (K): -0.610 -0.027 ----- 1.969 0.709 ----- RESID 44 (A): 0.901 -0.021 1.591 -0.209 1.061 ----- RESID 45 (W): -0.723 -0.836 -0.850 1.564 0.152 ----- RESID 46 (K): 0.074 -0.211 0.340 1.199 1.349 ----- RESID 47 (A): -3.865 -0.027 0.751 -0.851 -0.014 ----- RESID 48 (K): -0.976 -0.225 -0.038 -1.998 -1.660 ----- RESID 49 (A): -0.661 -0.377 1.480 -0.418 -0.599 ----- RESID 50 (Q): -1.214 -0.034 -1.288 -0.853 -0.219 ----- RESID 51 (A): -1.261 0.112 -0.421 -1.523 0.351 ----- RESID 52 (T): 0.454 0.079 -0.426 0.684 1.517 ----- RESID 53 (V): 2.129 0.217 0.071 -1.324 1.473 ----- RESID 54 (D): 0.935 0.011 0.464 -0.672 0.251 ----- RESID 55 (N): -0.919 0.114 0.726 -0.019 -0.967 ----- RESID 56 (A): -3.052 0.124 1.537 1.032 0.373 ----- RESID 57 (H): -1.991 0.665 -0.002 -0.812 1.461 ----- RESID 58 (A): 0.211 -0.377 -0.402 0.731 0.641 ----- RESID 59 (R): -3.454 0.019 -0.196 0.480 2.204 ----- RESID 60 (Y): -5.019 0.975 1.576 -0.926 2.141 ----- RESID 61 (F): -3.043 0.158 -0.734 0.960 3.011 ----- RESID 62 (I): -0.661 0.245 -0.229 0.305 -0.059 ----- RESID 63 (I): 2.677 0.258 2.055 0.528 -0.559 ----- RESID 64 (H): 8.300 0.119 -0.237 -1.742 1.372 ----- RESID 65 (A): 5.173 0.193 -2.366 -1.539 -1.137 ----- RESID 66 (H): 0.662 -0.262 0.596 0.260 0.842 ----- RESID 67 (K): -6.860 0.422 0.458 -1.779 2.980 ----- RESID 68 (L): 3.954 0.011 -1.839 -0.013 -0.883 ----- RESID 69 (L): -0.111 0.198 0.147 0.565 1.417 ----- RESID 70 (D): -1.986 0.381 ----- -1.519 0.966 ----- RESID 71 (P): ----- -0.439 0.328 -1.225 -1.050 ----- RESID 72 (S): 0.122 0.174 -0.756 0.087 0.494 ----- RESID 73 (E): 1.685 -0.079 -1.487 0.365 0.825 ----- DATA CS_STAT_INFO N RMS: 3.101 ppm Count: 69 Average Difference: 0.080 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 72 Average Difference: -0.038 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 55 Average Difference: -0.196 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 72 Average Difference: -0.013 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 68 Average Difference: -0.595 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.608 -0.072 RESID 2 (P): C 176.988 176.988 175.737 1.251 RESID 2 (P): CA 63.332 63.332 62.887 0.445 RESID 2 (P): CB 32.241 32.241 30.951 1.290 RESID 3 (D): N 120.121 120.121 120.212 -0.091 RESID 3 (D): HA 4.626 4.626 4.457 0.169 RESID 3 (D): C 176.550 176.550 175.990 0.560 RESID 3 (D): CA 54.584 54.584 53.916 0.668 RESID 3 (D): CB 41.274 41.274 40.455 0.820 RESID 4 (K): N 120.298 120.298 126.221 -5.923 RESID 4 (K): HA 4.451 4.451 4.299 0.152 RESID 4 (K): C 176.439 176.439 176.597 -0.158 RESID 4 (K): CA 55.908 55.908 55.789 0.119 RESID 4 (K): CB 33.819 33.819 31.547 2.272 RESID 5 (Q): N 122.085 122.085 120.725 1.360 RESID 5 (Q): HA 4.463 4.463 4.496 -0.033 RESID 5 (Q): C 175.305 175.305 176.399 -1.094 RESID 5 (Q): CA 56.317 56.317 56.234 0.083 RESID 5 (Q): CB 30.468 30.468 28.734 1.734 RESID 6 (L): N 127.607 127.607 122.446 5.161 RESID 6 (L): HA 4.773 4.773 4.202 0.571 RESID 6 (L): C 176.477 176.477 175.829 0.648 RESID 6 (L): CA 54.069 54.069 55.370 -1.301 RESID 6 (L): CB 42.540 42.540 42.173 0.367 RESID 7 (L): N 124.306 124.306 121.459 2.847 RESID 7 (L): HA 4.587 4.587 4.891 -0.304 RESID 7 (L): C 176.499 176.499 174.539 1.960 RESID 7 (L): CA 57.062 57.062 53.136 3.926 RESID 7 (L): CB 42.566 42.566 43.130 -0.564 RESID 8 (H): N 124.882 124.882 119.411 5.471 RESID 8 (H): HA 5.791 5.791 5.038 0.753 RESID 8 (H): CA 55.301 55.301 55.001 0.300 RESID 8 (H): CB 33.539 33.539 29.055 4.484 RESID 9 (I): N 119.723 119.723 119.521 0.202 RESID 9 (I): HA 5.559 5.559 4.296 1.263 RESID 9 (I): CA 59.010 59.010 61.658 -2.648 RESID 9 (I): CB 42.600 42.600 38.744 3.856 RESID 10 (V): N 124.236 124.236 117.408 6.828 RESID 10 (V): HA 5.581 5.581 4.752 0.829 RESID 10 (V): CA 61.294 61.294 60.715 0.579 RESID 10 (V): CB 34.158 34.158 33.459 0.699 RESID 11 (V): N 119.677 119.677 124.340 -4.663 RESID 11 (V): HA 5.743 5.743 4.760 0.983 RESID 11 (V): CA 58.090 58.090 60.279 -2.188 RESID 11 (V): CB 36.591 36.591 36.175 0.416 RESID 12 (G): N 107.410 107.410 111.916 -4.506 RESID 12 (G): CA 46.567 46.567 44.705 1.863 RESID 13 (G): N 103.550 103.550 106.207 -2.657 RESID 13 (G): C 172.290 172.290 172.505 -0.215 RESID 13 (G): CA 45.021 45.021 44.393 0.628 RESID 14 (E): N 118.735 118.735 120.472 -1.737 RESID 14 (E): HA 4.607 4.607 4.552 0.055 RESID 14 (E): C 177.819 177.819 176.414 1.405 RESID 14 (E): CA 56.488 56.488 55.874 0.614 RESID 14 (E): CB 31.001 31.001 31.067 -0.066 RESID 15 (L): N 125.767 125.767 123.582 2.185 RESID 15 (L): HA 4.872 4.872 4.823 0.049 RESID 15 (L): C 178.742 178.742 178.151 0.591 RESID 15 (L): CA 54.321 54.321 53.051 1.270 RESID 15 (L): CB 42.981 42.981 42.822 0.160 RESID 16 (K): N 120.328 120.328 120.741 -0.413 RESID 16 (K): HA 4.157 4.157 4.088 0.069 RESID 16 (K): CA 57.359 57.359 59.157 -1.798 RESID 16 (K): CB 34.874 34.874 32.981 1.893 RESID 17 (D): N 121.541 121.541 117.597 3.944 RESID 17 (D): HA 4.864 4.864 4.832 0.032 RESID 17 (D): CA 53.484 53.484 52.824 0.660 RESID 17 (D): CB 40.908 40.908 43.244 -2.336 RESID 18 (V): N 117.413 117.413 116.328 1.085 RESID 18 (V): HA 4.333 4.333 3.627 0.706 RESID 18 (V): C 175.600 175.600 176.279 -0.679 RESID 18 (V): CA 61.089 61.089 64.397 -3.308 RESID 18 (V): CB 34.254 34.254 31.863 2.391 RESID 19 (A): N 122.852 122.852 120.430 2.422 RESID 19 (A): HA 4.393 4.393 4.581 -0.188 RESID 19 (A): C 178.737 178.737 178.074 0.663 RESID 19 (A): CA 52.941 52.941 51.657 1.284 RESID 19 (A): CB 18.997 18.997 19.127 -0.130 RESID 20 (G): N 107.686 107.686 107.713 -0.027 RESID 20 (G): C 173.316 173.316 173.718 -0.402 RESID 20 (G): CA 44.611 44.611 45.278 -0.667 RESID 21 (V): N 117.897 117.897 117.776 0.121 RESID 21 (V): HA 3.950 3.950 4.185 -0.235 RESID 21 (V): C 174.804 174.804 174.580 0.224 RESID 21 (V): CA 62.027 62.027 61.850 0.177 RESID 21 (V): CB 32.034 32.034 32.516 -0.482 RESID 22 (E): N 124.637 124.637 120.988 3.649 RESID 22 (E): HA 4.320 4.320 4.337 -0.017 RESID 22 (E): CA 54.905 54.905 54.352 0.553 RESID 22 (E): CB 32.883 32.883 29.036 3.847 RESID 23 (F): N 124.102 124.102 125.497 -1.395 RESID 23 (F): HA 4.695 4.695 4.434 0.261 RESID 23 (F): C 177.013 177.013 176.748 0.265 RESID 23 (F): CA 59.019 59.019 58.994 0.025 RESID 23 (F): CB 38.771 38.771 38.873 -0.102 RESID 24 (R): N 121.555 121.555 124.488 -2.933 RESID 24 (R): HA 3.868 3.868 4.055 -0.187 RESID 24 (R): C 176.567 176.567 176.081 0.486 RESID 24 (R): CA 59.302 59.302 58.554 0.748 RESID 24 (R): CB 30.855 30.855 31.154 -0.299 RESID 25 (D): N 116.629 116.629 116.247 0.382 RESID 25 (D): HA 4.791 4.791 4.756 0.035 RESID 25 (D): C 177.266 177.266 176.642 0.624 RESID 25 (D): CA 52.808 52.808 53.090 -0.282 RESID 25 (D): CB 41.962 41.962 42.840 -0.878 RESID 26 (L): N 125.814 125.814 124.922 0.892 RESID 26 (L): HA 3.956 3.956 4.319 -0.363 RESID 26 (L): C 178.850 178.850 177.126 1.724 RESID 26 (L): CA 57.354 57.354 55.466 1.888 RESID 26 (L): CB 40.910 40.910 40.400 0.510 RESID 27 (S): N 113.793 113.793 114.584 -0.791 RESID 27 (S): HA 4.454 4.454 4.372 0.082 RESID 27 (S): C 175.696 175.696 175.327 0.369 RESID 27 (S): CA 60.804 60.804 60.517 0.288 RESID 27 (S): CB 63.311 63.311 63.859 -0.548 RESID 28 (K): N 120.122 120.122 119.136 0.986 RESID 28 (K): HA 4.621 4.621 4.489 0.132 RESID 28 (K): C 177.281 177.281 176.188 1.093 RESID 28 (K): CA 54.663 54.663 54.871 -0.208 RESID 28 (K): CB 33.076 33.076 32.853 0.223 RESID 29 (V): N 120.916 120.916 117.103 3.813 RESID 29 (V): HA 3.873 3.873 3.960 -0.087 RESID 29 (V): CA 63.625 63.625 61.129 2.496 RESID 29 (V): CB 32.440 32.440 31.129 1.311 RESID 30 (E): N 127.248 127.248 127.419 -0.171 RESID 30 (E): HA 4.394 4.394 4.498 -0.104 RESID 30 (E): CA 54.427 54.427 54.486 -0.059 RESID 30 (E): CB 32.178 32.178 30.721 1.456 RESID 31 (F): N 126.351 126.351 126.582 -0.231 RESID 31 (F): HA 4.476 4.476 4.454 0.022 RESID 31 (F): CA 56.433 56.433 59.233 -2.800 RESID 31 (F): CB 35.635 35.635 38.144 -2.509 RESID 32 (V): N 128.354 128.354 123.532 4.822 RESID 32 (V): HA 3.867 3.867 3.846 0.021 RESID 32 (V): CA 64.020 64.020 64.194 -0.174 RESID 32 (V): CB 32.074 32.074 32.377 -0.303 RESID 33 (G): N 107.690 107.690 105.140 2.550 RESID 33 (G): CA 45.766 45.766 44.697 1.069 RESID 34 (A): N 120.706 120.706 121.888 -1.182 RESID 34 (A): HA 5.154 5.154 4.867 0.287 RESID 34 (A): CA 49.819 49.819 52.342 -2.523 RESID 34 (A): CB 21.862 21.862 20.961 0.901 RESID 35 (Y): N 115.457 115.457 121.625 -6.168 RESID 35 (Y): HA 4.943 4.943 4.842 0.101 RESID 35 (Y): CA 56.327 56.327 55.040 1.287 RESID 35 (Y): CB 42.558 42.558 39.672 2.886 RESID 36 (P): HA 4.660 4.660 4.492 0.168 RESID 36 (P): C 174.733 174.733 176.005 -1.272 RESID 36 (P): CA 63.939 63.939 63.625 0.314 RESID 36 (P): CB 32.367 32.367 32.325 0.042 RESID 37 (S): N 109.883 109.883 111.767 -1.884 RESID 37 (S): HA 4.819 4.819 4.637 0.182 RESID 37 (S): C 173.943 173.943 174.004 -0.061 RESID 37 (S): CA 56.502 56.502 56.680 -0.178 RESID 37 (S): CB 66.351 66.351 64.867 1.484 RESID 38 (Y): N 122.819 122.819 125.735 -2.916 RESID 38 (Y): HA 3.051 3.051 4.256 -1.205 RESID 38 (Y): C 177.295 177.295 176.625 0.670 RESID 38 (Y): CA 62.073 62.073 60.605 1.468 RESID 38 (Y): CB 37.664 37.664 38.520 -0.856 RESID 39 (D): N 116.964 116.964 117.993 -1.029 RESID 39 (D): HA 4.221 4.221 4.150 0.071 RESID 39 (D): C 179.740 179.740 178.115 1.625 RESID 39 (D): CA 57.754 57.754 56.603 1.151 RESID 39 (D): CB 40.895 40.895 40.305 0.590 RESID 40 (E): N 116.783 116.783 118.064 -1.281 RESID 40 (E): HA 3.969 3.969 3.970 -0.001 RESID 40 (E): C 178.947 178.947 178.005 0.942 RESID 40 (E): CA 59.212 59.212 58.886 0.326 RESID 40 (E): CB 30.282 30.282 29.014 1.268 RESID 41 (A): N 122.522 122.522 121.524 0.998 RESID 41 (A): HA 3.040 3.040 3.893 -0.853 RESID 41 (A): C 178.474 178.474 179.131 -0.657 RESID 41 (A): CA 54.115 54.115 54.435 -0.320 RESID 41 (A): CB 18.548 18.548 18.490 0.058 RESID 42 (H): N 118.486 118.486 117.299 1.187 RESID 42 (H): HA 3.850 3.850 4.265 -0.415 RESID 42 (H): C 177.400 177.400 177.226 0.174 RESID 42 (H): CA 60.187 60.187 58.360 1.827 RESID 42 (H): CB 29.999 29.999 29.680 0.320 RESID 43 (K): N 118.483 118.483 118.965 -0.482 RESID 43 (K): HA 3.855 3.855 4.168 -0.313 RESID 43 (K): CA 60.084 60.084 58.250 1.834 RESID 43 (K): CB 32.696 32.696 32.086 0.610 RESID 44 (A): N 121.891 121.891 122.138 -0.247 RESID 44 (A): HA 3.967 3.967 4.099 -0.132 RESID 44 (A): C 180.412 180.412 179.195 1.217 RESID 44 (A): CA 54.705 54.705 54.548 0.157 RESID 44 (A): CB 19.059 19.059 18.031 1.028 RESID 45 (W): N 119.065 119.065 120.252 -1.187 RESID 45 (W): HA 3.434 3.434 4.271 -0.837 RESID 45 (W): C 176.748 176.748 177.384 -0.636 RESID 45 (W): CA 62.540 62.540 61.074 1.466 RESID 45 (W): CB 29.142 29.142 29.054 0.088 RESID 46 (K): N 119.011 119.011 119.019 -0.008 RESID 46 (K): HA 2.943 2.943 3.110 -0.167 RESID 46 (K): C 178.523 178.523 178.232 0.291 RESID 46 (K): CA 59.287 59.287 58.199 1.088 RESID 46 (K): CB 32.537 32.537 31.345 1.192 RESID 47 (A): N 118.189 118.189 121.901 -3.712 RESID 47 (A): HA 3.960 3.960 3.974 -0.014 RESID 47 (A): C 180.604 180.604 179.981 0.623 RESID 47 (A): CA 54.203 54.203 55.085 -0.882 RESID 47 (A): CB 18.167 18.167 18.170 -0.003 RESID 48 (K): N 116.778 116.778 118.005 -1.227 RESID 48 (K): HA 3.760 3.760 3.963 -0.203 RESID 48 (K): C 178.378 178.378 178.428 -0.050 RESID 48 (K): CA 55.937 55.937 57.823 -1.886 RESID 48 (K): CB 30.409 30.409 32.055 -1.646 RESID 49 (A): N 121.343 121.343 122.526 -1.183 RESID 49 (A): HA 3.760 3.760 4.044 -0.284 RESID 49 (A): C 180.075 180.075 180.149 -0.074 RESID 49 (A): CA 54.077 54.077 54.624 -0.547 RESID 49 (A): CB 17.622 17.622 18.181 -0.559 RESID 50 (Q): N 114.507 114.507 117.721 -3.214 RESID 50 (Q): HA 4.119 4.119 3.978 0.141 RESID 50 (Q): C 176.838 176.838 177.642 -0.804 RESID 50 (Q): CA 56.643 56.643 57.908 -1.265 RESID 50 (Q): CB 28.810 28.810 28.775 0.035 RESID 51 (A): N 121.078 121.078 121.589 -0.511 RESID 51 (A): HA 4.378 4.378 4.195 0.183 RESID 51 (A): C 178.394 178.394 178.044 0.350 RESID 51 (A): CA 52.823 52.823 53.615 -0.792 RESID 51 (A): CB 19.355 19.355 19.326 0.029 RESID 52 (T): N 111.735 111.735 110.912 0.823 RESID 52 (T): HA 4.443 4.443 4.393 0.050 RESID 52 (T): C 175.345 175.345 174.392 0.953 RESID 52 (T): CA 61.884 61.884 61.582 0.302 RESID 52 (T): CB 69.455 69.455 68.108 1.347 RESID 53 (V): N 120.702 120.702 123.476 -2.774 RESID 53 (V): HA 4.135 4.135 3.975 0.160 RESID 53 (V): C 176.425 176.425 176.919 -0.494 RESID 53 (V): CA 63.005 63.005 63.689 -0.684 RESID 53 (V): CB 32.723 32.723 32.644 0.079 RESID 54 (D): N 120.122 120.122 120.797 -0.675 RESID 54 (D): HA 4.606 4.606 4.395 0.211 RESID 54 (D): C 176.471 176.471 176.537 -0.066 RESID 54 (D): CA 54.740 54.740 56.244 -1.504 RESID 54 (D): CB 41.158 41.158 40.895 0.263 RESID 55 (N): N 117.542 117.542 117.545 -0.003 RESID 55 (N): HA 4.767 4.767 4.773 -0.006 RESID 55 (N): C 175.457 175.457 175.372 0.085 RESID 55 (N): CA 53.082 53.082 52.189 0.893 RESID 55 (N): CB 38.700 38.700 39.342 -0.642 RESID 56 (A): N 122.962 122.962 128.930 -5.968 RESID 56 (A): HA 4.307 4.307 4.157 0.150 RESID 56 (A): C 178.144 178.144 178.637 -0.493 RESID 56 (A): CA 53.189 53.189 54.511 -1.322 RESID 56 (A): CB 19.270 19.270 19.347 -0.077 RESID 57 (H): N 114.258 114.258 114.930 -0.672 RESID 57 (H): HA 4.718 4.718 4.626 0.092 RESID 57 (H): C 174.283 174.283 174.047 0.236 RESID 57 (H): CA 55.538 55.538 54.223 1.315 RESID 57 (H): CB 29.348 29.348 29.776 -0.428 RESID 58 (A): N 122.364 122.364 123.850 -1.486 RESID 58 (A): HA 4.301 4.301 4.500 -0.199 RESID 58 (A): C 176.549 176.549 176.338 0.211 RESID 58 (A): CA 52.249 52.249 51.741 0.508 RESID 58 (A): CB 19.898 19.898 18.977 0.921 RESID 59 (R): N 120.664 120.664 123.419 -2.755 RESID 59 (R): HA 4.577 4.577 4.639 -0.062 RESID 59 (R): C 174.047 174.047 174.277 -0.230 RESID 59 (R): CA 53.959 53.959 53.353 0.606 RESID 59 (R): CB 34.241 34.241 32.270 1.971 RESID 60 (Y): N 117.222 117.222 122.333 -5.111 RESID 60 (Y): HA 5.403 5.403 4.490 0.913 RESID 60 (Y): C 176.206 176.206 174.603 1.603 RESID 60 (Y): CA 57.256 57.256 57.928 -0.673 RESID 60 (Y): CB 42.214 42.214 39.195 3.019 RESID 61 (F): N 117.727 117.727 121.688 -3.961 RESID 61 (F): HA 5.294 5.294 5.123 0.171 RESID 61 (F): C 174.358 174.358 174.601 -0.243 RESID 61 (F): CA 57.123 57.123 56.910 0.213 RESID 61 (F): CB 45.819 45.819 42.218 3.601 RESID 62 (I): N 118.711 118.711 118.481 0.230 RESID 62 (I): HA 5.114 5.114 4.627 0.487 RESID 62 (I): C 174.937 174.937 174.972 -0.035 RESID 62 (I): CA 60.625 60.625 60.196 0.429 RESID 62 (I): CB 41.174 41.174 41.806 -0.631 RESID 63 (I): N 125.236 125.236 121.100 4.136 RESID 63 (I): HA 4.732 4.732 4.364 0.368 RESID 63 (I): C 176.218 176.218 174.443 1.775 RESID 63 (I): CA 59.821 59.821 59.422 0.399 RESID 63 (I): CB 42.541 42.541 42.712 -0.171 RESID 64 (H): N 127.707 127.707 120.409 7.298 RESID 64 (H): HA 4.553 4.553 4.032 0.521 RESID 64 (H): C 174.365 174.365 174.170 0.195 RESID 64 (H): CA 53.539 53.539 54.173 -0.634 RESID 64 (H): CB 30.765 30.765 27.833 2.932 RESID 65 (A): N 131.873 131.873 127.897 3.976 RESID 65 (A): HA 4.555 4.555 4.522 0.033 RESID 65 (A): C 174.433 174.433 175.594 -1.161 RESID 65 (A): CA 50.374 50.374 51.590 -1.216 RESID 65 (A): CB 18.767 18.767 19.829 -1.062 RESID 66 (H): N 120.753 120.753 122.118 -1.365 RESID 66 (H): HA 4.171 4.171 4.561 -0.390 RESID 66 (H): C 175.249 175.249 174.771 0.478 RESID 66 (H): CA 57.499 57.499 57.090 0.409 RESID 66 (H): CB 30.570 30.570 30.888 -0.318 RESID 67 (K): N 117.601 117.601 123.946 -6.345 RESID 67 (K): HA 4.427 4.427 4.471 -0.044 RESID 67 (K): C 174.799 174.799 176.285 -1.486 RESID 67 (K): CA 55.068 55.068 55.857 -0.789 RESID 67 (K): CB 34.784 34.784 31.738 3.046 RESID 68 (L): N 127.238 127.238 126.456 0.782 RESID 68 (L): HA 4.447 4.447 4.471 -0.024 RESID 68 (L): C 175.878 175.878 176.914 -1.036 RESID 68 (L): CA 54.463 54.463 54.099 0.364 RESID 68 (L): CB 41.572 41.572 42.966 -1.394 RESID 69 (L): N 123.968 123.968 126.353 -2.385 RESID 69 (L): HA 4.515 4.515 4.250 0.265 RESID 69 (L): C 176.630 176.630 176.437 0.193 RESID 69 (L): CA 55.204 55.204 54.713 0.491 RESID 69 (L): CB 42.232 42.232 41.288 0.944 RESID 70 (D): N 122.630 122.630 126.302 -3.672 RESID 70 (D): HA 5.237 5.237 4.953 0.284 RESID 70 (D): CA 49.989 49.989 51.031 -1.042 RESID 70 (D): CB 42.502 42.502 42.270 0.232 RESID 71 (P): HA 4.307 4.307 4.486 -0.179 RESID 71 (P): C 177.095 177.095 177.671 -0.576 RESID 71 (P): CA 62.552 62.552 64.361 -1.809 RESID 71 (P): CB 30.961 30.961 31.949 -0.988 RESID 72 (S): N 114.226 114.226 113.676 0.550 RESID 72 (S): HA 4.455 4.455 4.258 0.197 RESID 72 (S): C 175.162 175.162 175.881 -0.719 RESID 72 (S): CA 60.232 60.232 60.625 -0.393 RESID 72 (S): CB 63.899 63.899 63.760 0.139 RESID 73 (E): N 121.971 121.971 119.910 2.061 RESID 73 (E): HA 4.408 4.408 4.361 0.047 RESID 73 (E): C 176.312 176.312 177.305 -0.993 RESID 73 (E): CA 56.613 56.613 56.640 -0.027 RESID 73 (E): CB 30.879 30.879 30.762 0.117 N HA C CA CB H RESID 3 (D): -0.091 0.169 0.560 0.668 0.820 ----- RESID 4 (K): -5.923 0.152 -0.158 0.119 2.272 ----- RESID 5 (Q): 1.360 -0.033 -1.094 0.083 1.734 ----- RESID 6 (L): 5.161 0.571 0.648 -1.301 0.367 ----- RESID 7 (L): 2.847 -0.304 1.960 3.926 -0.564 ----- RESID 8 (H): 5.471 0.753 ----- 0.300 4.484 ----- RESID 9 (I): 0.202 1.263 ----- -2.648 3.856 ----- RESID 10 (V): 6.828 0.829 ----- 0.579 0.699 ----- RESID 11 (V): -4.663 0.983 ----- -2.188 0.416 ----- RESID 12 (G): -4.506 ----- ----- 1.863 ----- ----- RESID 13 (G): -2.657 ----- -0.215 0.628 ----- ----- RESID 14 (E): -1.737 0.055 1.405 0.614 -0.066 ----- RESID 15 (L): 2.185 0.049 0.591 1.270 0.160 ----- RESID 16 (K): -0.413 0.069 ----- -1.798 1.893 ----- RESID 17 (D): 3.944 0.032 ----- 0.660 -2.336 ----- RESID 18 (V): 1.085 0.706 -0.679 -3.308 2.391 ----- RESID 19 (A): 2.422 -0.188 0.663 1.284 -0.130 ----- RESID 20 (G): -0.027 ----- -0.402 -0.667 ----- ----- RESID 21 (V): 0.121 -0.235 0.224 0.177 -0.482 ----- RESID 22 (E): 3.649 -0.017 ----- 0.553 3.847 ----- RESID 23 (F): -1.395 0.261 0.265 0.025 -0.102 ----- RESID 24 (R): -2.933 -0.187 0.486 0.748 -0.299 ----- RESID 25 (D): 0.382 0.035 0.624 -0.282 -0.878 ----- RESID 26 (L): 0.892 -0.363 1.724 1.888 0.510 ----- RESID 27 (S): -0.791 0.082 0.369 0.288 -0.548 ----- RESID 28 (K): 0.986 0.132 1.093 -0.208 0.223 ----- RESID 29 (V): 3.813 -0.087 ----- 2.496 1.311 ----- RESID 30 (E): -0.171 -0.104 ----- -0.059 1.456 ----- RESID 31 (F): -0.231 0.022 ----- -2.800 -2.509 ----- RESID 32 (V): 4.822 0.021 ----- -0.174 -0.303 ----- RESID 33 (G): 2.550 ----- ----- 1.069 ----- ----- RESID 34 (A): -1.182 0.287 ----- -2.523 0.901 ----- RESID 35 (Y): -6.168 0.101 ----- 1.287 2.886 ----- RESID 36 (P): ----- 0.168 -1.272 0.314 0.042 ----- RESID 37 (S): -1.884 0.182 -0.061 -0.178 1.484 ----- RESID 38 (Y): -2.916 -1.205 0.670 1.468 -0.856 ----- RESID 39 (D): -1.029 0.071 1.625 1.151 0.590 ----- RESID 40 (E): -1.281 -0.001 0.942 0.326 1.268 ----- RESID 41 (A): 0.998 -0.853 -0.657 -0.320 0.058 ----- RESID 42 (H): 1.187 -0.415 0.174 1.827 0.320 ----- RESID 43 (K): -0.482 -0.313 ----- 1.834 0.610 ----- RESID 44 (A): -0.247 -0.132 1.217 0.157 1.028 ----- RESID 45 (W): -1.187 -0.837 -0.636 1.466 0.088 ----- RESID 46 (K): -0.008 -0.167 0.291 1.088 1.192 ----- RESID 47 (A): -3.712 -0.014 0.623 -0.882 -0.003 ----- RESID 48 (K): -1.227 -0.203 -0.050 -1.886 -1.646 ----- RESID 49 (A): -1.183 -0.284 -0.074 -0.547 -0.559 ----- RESID 50 (Q): -3.214 0.141 -0.804 -1.265 0.035 ----- RESID 51 (A): -0.511 0.183 0.350 -0.792 0.029 ----- RESID 52 (T): 0.823 0.050 0.953 0.302 1.347 ----- RESID 53 (V): -2.774 0.160 -0.494 -0.684 0.079 ----- RESID 54 (D): -0.675 0.211 -0.066 -1.504 0.263 ----- RESID 55 (N): -0.003 -0.006 0.085 0.893 -0.642 ----- RESID 56 (A): -5.968 0.150 -0.493 -1.322 -0.077 ----- RESID 57 (H): -0.672 0.092 0.236 1.315 -0.428 ----- RESID 58 (A): -1.486 -0.199 0.211 0.508 0.921 ----- RESID 59 (R): -2.755 -0.062 -0.230 0.606 1.971 ----- RESID 60 (Y): -5.111 0.913 1.603 -0.673 3.019 ----- RESID 61 (F): -3.961 0.171 -0.243 0.213 3.601 ----- RESID 62 (I): 0.230 0.487 -0.035 0.429 -0.631 ----- RESID 63 (I): 4.136 0.368 1.775 0.399 -0.171 ----- RESID 64 (H): 7.298 0.521 0.195 -0.634 2.932 ----- RESID 65 (A): 3.976 0.033 -1.161 -1.216 -1.062 ----- RESID 66 (H): -1.365 -0.390 0.478 0.409 -0.318 ----- RESID 67 (K): -6.345 -0.044 -1.486 -0.789 3.046 ----- RESID 68 (L): 0.782 -0.024 -1.036 0.364 -1.394 ----- RESID 69 (L): -2.385 0.265 0.193 0.491 0.944 ----- RESID 70 (D): -3.672 0.284 ----- -1.042 0.232 ----- RESID 71 (P): ----- -0.179 -0.576 -1.809 -0.988 ----- RESID 72 (S): 0.550 0.197 -0.719 -0.393 0.139 ----- RESID 73 (E): 2.061 0.047 -0.993 -0.027 0.117 ----- DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 69 Average Difference: 0.263 +/- 3.041 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 72 Average Difference: -0.060 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 55 Average Difference: -0.179 +/- 0.832 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 72 Average Difference: -0.036 +/- 1.285 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 68 Average Difference: -0.586 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.547 -0.011 RESID 2 (P): C 176.988 176.988 176.206 0.782 RESID 2 (P): CA 63.332 63.332 62.860 0.472 RESID 2 (P): CB 32.241 32.241 31.699 0.542 RESID 3 (D): N 120.121 120.121 122.071 -1.950 RESID 3 (D): HA 4.626 4.626 4.763 -0.137 RESID 3 (D): C 176.550 176.550 175.353 1.197 RESID 3 (D): CA 54.584 54.584 53.701 0.883 RESID 3 (D): CB 41.274 41.274 42.287 -1.013 RESID 4 (K): N 120.298 120.298 121.570 -1.272 RESID 4 (K): HA 4.451 4.451 4.715 -0.264 RESID 4 (K): C 176.439 176.439 176.927 -0.488 RESID 4 (K): CA 55.908 55.908 55.523 0.385 RESID 4 (K): CB 33.819 33.819 32.797 1.022 RESID 5 (Q): N 122.085 122.085 120.598 1.487 RESID 5 (Q): HA 4.463 4.463 4.175 0.288 RESID 5 (Q): C 175.305 175.305 176.274 -0.969 RESID 5 (Q): CA 56.317 56.317 56.170 0.147 RESID 5 (Q): CB 30.468 30.468 28.851 1.617 RESID 6 (L): N 127.607 127.607 120.323 7.284 RESID 6 (L): HA 4.773 4.773 4.198 0.575 RESID 6 (L): C 176.477 176.477 175.834 0.643 RESID 6 (L): CA 54.069 54.069 54.956 -0.887 RESID 6 (L): CB 42.540 42.540 42.769 -0.229 RESID 7 (L): N 124.306 124.306 122.023 2.283 RESID 7 (L): HA 4.587 4.587 4.877 -0.290 RESID 7 (L): C 176.499 176.499 175.585 0.914 RESID 7 (L): CA 57.062 57.062 53.532 3.530 RESID 7 (L): CB 42.566 42.566 42.812 -0.246 RESID 8 (H): N 124.882 124.882 119.839 5.043 RESID 8 (H): HA 5.791 5.791 5.078 0.713 RESID 8 (H): CA 55.301 55.301 55.048 0.253 RESID 8 (H): CB 33.539 33.539 29.009 4.530 RESID 9 (I): N 119.723 119.723 120.009 -0.286 RESID 9 (I): HA 5.559 5.559 4.281 1.278 RESID 9 (I): CA 59.010 59.010 61.682 -2.672 RESID 9 (I): CB 42.600 42.600 38.823 3.777 RESID 10 (V): N 124.236 124.236 117.638 6.598 RESID 10 (V): HA 5.581 5.581 4.779 0.802 RESID 10 (V): CA 61.294 61.294 60.056 1.238 RESID 10 (V): CB 34.158 34.158 32.824 1.334 RESID 11 (V): N 119.677 119.677 125.602 -5.925 RESID 11 (V): HA 5.743 5.743 4.777 0.966 RESID 11 (V): CA 58.090 58.090 59.987 -1.897 RESID 11 (V): CB 36.591 36.591 35.395 1.196 RESID 12 (G): N 107.410 107.410 113.546 -6.136 RESID 12 (G): CA 46.567 46.567 43.996 2.571 RESID 13 (G): N 103.550 103.550 104.948 -1.398 RESID 13 (G): C 172.290 172.290 172.606 -0.316 RESID 13 (G): CA 45.021 45.021 44.892 0.129 RESID 14 (E): N 118.735 118.735 120.316 -1.581 RESID 14 (E): HA 4.607 4.607 4.418 0.189 RESID 14 (E): C 177.819 177.819 176.173 1.646 RESID 14 (E): CA 56.488 56.488 56.955 -0.466 RESID 14 (E): CB 31.001 31.001 30.645 0.356 RESID 15 (L): N 125.767 125.767 122.962 2.805 RESID 15 (L): HA 4.872 4.872 5.165 -0.293 RESID 15 (L): C 178.742 178.742 178.293 0.449 RESID 15 (L): CA 54.321 54.321 53.237 1.084 RESID 15 (L): CB 42.981 42.981 44.432 -1.451 RESID 16 (K): N 120.328 120.328 120.177 0.151 RESID 16 (K): HA 4.157 4.157 4.047 0.110 RESID 16 (K): CA 57.359 57.359 59.746 -2.387 RESID 16 (K): CB 34.874 34.874 32.988 1.886 RESID 17 (D): N 121.541 121.541 114.856 6.685 RESID 17 (D): HA 4.864 4.864 4.679 0.185 RESID 17 (D): CA 53.484 53.484 52.275 1.209 RESID 17 (D): CB 40.908 40.908 42.938 -2.030 RESID 18 (V): N 117.413 117.413 116.473 0.940 RESID 18 (V): HA 4.333 4.333 3.539 0.794 RESID 18 (V): C 175.600 175.600 176.084 -0.484 RESID 18 (V): CA 61.089 61.089 64.533 -3.444 RESID 18 (V): CB 34.254 34.254 31.739 2.515 RESID 19 (A): N 122.852 122.852 120.507 2.345 RESID 19 (A): HA 4.393 4.393 4.613 -0.220 RESID 19 (A): C 178.737 178.737 177.995 0.742 RESID 19 (A): CA 52.941 52.941 51.924 1.017 RESID 19 (A): CB 18.997 18.997 19.924 -0.926 RESID 20 (G): N 107.686 107.686 108.228 -0.542 RESID 20 (G): C 173.316 173.316 174.296 -0.980 RESID 20 (G): CA 44.611 44.611 44.975 -0.364 RESID 21 (V): N 117.897 117.897 125.834 -7.937 RESID 21 (V): HA 3.950 3.950 3.930 0.020 RESID 21 (V): C 174.804 174.804 175.270 -0.466 RESID 21 (V): CA 62.027 62.027 62.268 -0.241 RESID 21 (V): CB 32.034 32.034 30.231 1.803 RESID 22 (E): N 124.637 124.637 124.414 0.223 RESID 22 (E): HA 4.320 4.320 4.298 0.022 RESID 22 (E): CA 54.905 54.905 54.187 0.718 RESID 22 (E): CB 32.883 32.883 31.735 1.148 RESID 23 (F): N 124.102 124.102 124.651 -0.549 RESID 23 (F): HA 4.695 4.695 4.726 -0.031 RESID 23 (F): C 177.013 177.013 176.763 0.250 RESID 23 (F): CA 59.019 59.019 57.792 1.227 RESID 23 (F): CB 38.771 38.771 37.972 0.799 RESID 24 (R): N 121.555 121.555 124.239 -2.684 RESID 24 (R): HA 3.868 3.868 4.028 -0.160 RESID 24 (R): C 176.567 176.567 176.291 0.276 RESID 24 (R): CA 59.302 59.302 58.442 0.860 RESID 24 (R): CB 30.855 30.855 30.542 0.313 RESID 25 (D): N 116.629 116.629 117.162 -0.533 RESID 25 (D): HA 4.791 4.791 4.812 -0.021 RESID 25 (D): C 177.266 177.266 176.156 1.110 RESID 25 (D): CA 52.808 52.808 53.423 -0.615 RESID 25 (D): CB 41.962 41.962 42.273 -0.311 RESID 26 (L): N 125.814 125.814 125.551 0.263 RESID 26 (L): HA 3.956 3.956 4.374 -0.418 RESID 26 (L): C 178.850 178.850 176.803 2.047 RESID 26 (L): CA 57.354 57.354 55.942 1.412 RESID 26 (L): CB 40.910 40.910 40.821 0.089 RESID 27 (S): N 113.793 113.793 114.197 -0.404 RESID 27 (S): HA 4.454 4.454 4.347 0.107 RESID 27 (S): C 175.696 175.696 175.022 0.674 RESID 27 (S): CA 60.804 60.804 60.396 0.408 RESID 27 (S): CB 63.311 63.311 63.529 -0.218 RESID 28 (K): N 120.122 120.122 120.385 -0.263 RESID 28 (K): HA 4.621 4.621 4.410 0.211 RESID 28 (K): C 177.281 177.281 175.718 1.563 RESID 28 (K): CA 54.663 54.663 55.747 -1.084 RESID 28 (K): CB 33.076 33.076 33.115 -0.039 RESID 29 (V): N 120.916 120.916 116.090 4.826 RESID 29 (V): HA 3.873 3.873 3.949 -0.076 RESID 29 (V): CA 63.625 63.625 60.837 2.788 RESID 29 (V): CB 32.440 32.440 31.221 1.219 RESID 30 (E): N 127.248 127.248 127.857 -0.609 RESID 30 (E): HA 4.394 4.394 4.412 -0.018 RESID 30 (E): CA 54.427 54.427 55.299 -0.872 RESID 30 (E): CB 32.178 32.178 30.559 1.619 RESID 31 (F): N 126.351 126.351 126.928 -0.577 RESID 31 (F): HA 4.476 4.476 4.512 -0.036 RESID 31 (F): CA 56.433 56.433 58.688 -2.255 RESID 31 (F): CB 35.635 35.635 37.771 -2.136 RESID 32 (V): N 128.354 128.354 121.652 6.702 RESID 32 (V): HA 3.867 3.867 3.919 -0.052 RESID 32 (V): CA 64.020 64.020 64.327 -0.307 RESID 32 (V): CB 32.074 32.074 32.242 -0.168 RESID 33 (G): N 107.690 107.690 105.148 2.542 RESID 33 (G): CA 45.766 45.766 44.649 1.117 RESID 34 (A): N 120.706 120.706 121.952 -1.246 RESID 34 (A): HA 5.154 5.154 4.847 0.307 RESID 34 (A): CA 49.819 49.819 52.260 -2.441 RESID 34 (A): CB 21.862 21.862 21.013 0.849 RESID 35 (Y): N 115.457 115.457 120.649 -5.192 RESID 35 (Y): HA 4.943 4.943 4.881 0.062 RESID 35 (Y): CA 56.327 56.327 54.959 1.368 RESID 35 (Y): CB 42.558 42.558 40.111 2.447 RESID 36 (P): HA 4.660 4.660 4.592 0.068 RESID 36 (P): C 174.733 174.733 176.013 -1.280 RESID 36 (P): CA 63.939 63.939 63.218 0.721 RESID 36 (P): CB 32.367 32.367 32.242 0.125 RESID 37 (S): N 109.883 109.883 112.842 -2.959 RESID 37 (S): HA 4.819 4.819 4.647 0.172 RESID 37 (S): C 173.943 173.943 174.191 -0.248 RESID 37 (S): CA 56.502 56.502 56.786 -0.284 RESID 37 (S): CB 66.351 66.351 64.866 1.485 RESID 38 (Y): N 122.819 122.819 127.681 -4.862 RESID 38 (Y): HA 3.051 3.051 4.216 -1.165 RESID 38 (Y): C 177.295 177.295 176.501 0.794 RESID 38 (Y): CA 62.073 62.073 61.621 0.452 RESID 38 (Y): CB 37.664 37.664 38.588 -0.924 RESID 39 (D): N 116.964 116.964 116.897 0.067 RESID 39 (D): HA 4.221 4.221 4.284 -0.063 RESID 39 (D): C 179.740 179.740 177.934 1.806 RESID 39 (D): CA 57.754 57.754 56.191 1.563 RESID 39 (D): CB 40.895 40.895 40.610 0.285 RESID 40 (E): N 116.783 116.783 118.704 -1.921 RESID 40 (E): HA 3.969 3.969 3.970 -0.001 RESID 40 (E): C 178.947 178.947 177.998 0.949 RESID 40 (E): CA 59.212 59.212 58.944 0.268 RESID 40 (E): CB 30.282 30.282 28.942 1.340 RESID 41 (A): N 122.522 122.522 122.136 0.386 RESID 41 (A): HA 3.040 3.040 3.893 -0.853 RESID 41 (A): C 178.474 178.474 179.151 -0.677 RESID 41 (A): CA 54.115 54.115 54.645 -0.530 RESID 41 (A): CB 18.548 18.548 18.196 0.352 RESID 42 (H): N 118.486 118.486 118.219 0.267 RESID 42 (H): HA 3.850 3.850 4.107 -0.257 RESID 42 (H): C 177.400 177.400 177.349 0.051 RESID 42 (H): CA 60.187 60.187 59.271 0.916 RESID 42 (H): CB 29.999 29.999 29.724 0.275 RESID 43 (K): N 118.483 118.483 118.802 -0.319 RESID 43 (K): HA 3.855 3.855 4.048 -0.193 RESID 43 (K): CA 60.084 60.084 57.556 2.529 RESID 43 (K): CB 32.696 32.696 31.949 0.747 RESID 44 (A): N 121.891 121.891 122.634 -0.743 RESID 44 (A): HA 3.967 3.967 3.989 -0.022 RESID 44 (A): C 180.412 180.412 178.800 1.612 RESID 44 (A): CA 54.705 54.705 54.799 -0.094 RESID 44 (A): CB 19.059 19.059 17.877 1.182 RESID 45 (W): N 119.065 119.065 120.183 -1.118 RESID 45 (W): HA 3.434 3.434 4.224 -0.790 RESID 45 (W): C 176.748 176.748 177.540 -0.792 RESID 45 (W): CA 62.540 62.540 61.395 1.145 RESID 45 (W): CB 29.142 29.142 29.010 0.132 RESID 46 (K): N 119.011 119.011 118.896 0.115 RESID 46 (K): HA 2.943 2.943 3.200 -0.257 RESID 46 (K): C 178.523 178.523 177.979 0.544 RESID 46 (K): CA 59.287 59.287 58.265 1.022 RESID 46 (K): CB 32.537 32.537 31.267 1.270 RESID 47 (A): N 118.189 118.189 121.895 -3.706 RESID 47 (A): HA 3.960 3.960 4.000 -0.040 RESID 47 (A): C 180.604 180.604 179.575 1.029 RESID 47 (A): CA 54.203 54.203 54.823 -0.620 RESID 47 (A): CB 18.167 18.167 18.088 0.079 RESID 48 (K): N 116.778 116.778 117.677 -0.899 RESID 48 (K): HA 3.760 3.760 3.983 -0.223 RESID 48 (K): C 178.378 178.378 178.371 0.007 RESID 48 (K): CA 55.937 55.937 57.815 -1.878 RESID 48 (K): CB 30.409 30.409 32.216 -1.807 RESID 49 (A): N 121.343 121.343 122.435 -1.092 RESID 49 (A): HA 3.760 3.760 4.041 -0.281 RESID 49 (A): C 180.075 180.075 180.280 -0.205 RESID 49 (A): CA 54.077 54.077 54.656 -0.579 RESID 49 (A): CB 17.622 17.622 18.194 -0.572 RESID 50 (Q): N 114.507 114.507 117.236 -2.729 RESID 50 (Q): HA 4.119 4.119 3.989 0.130 RESID 50 (Q): C 176.838 176.838 178.407 -1.569 RESID 50 (Q): CA 56.643 56.643 58.040 -1.397 RESID 50 (Q): CB 28.810 28.810 28.690 0.120 RESID 51 (A): N 121.078 121.078 121.253 -0.175 RESID 51 (A): HA 4.378 4.378 4.220 0.158 RESID 51 (A): C 178.394 178.394 178.462 -0.068 RESID 51 (A): CA 52.823 52.823 54.172 -1.349 RESID 51 (A): CB 19.355 19.355 18.476 0.879 RESID 52 (T): N 111.735 111.735 111.332 0.403 RESID 52 (T): HA 4.443 4.443 4.431 0.012 RESID 52 (T): C 175.345 175.345 175.250 0.095 RESID 52 (T): CA 61.884 61.884 60.395 1.489 RESID 52 (T): CB 69.455 69.455 68.033 1.422 RESID 53 (V): N 120.702 120.702 119.130 1.572 RESID 53 (V): HA 4.135 4.135 3.798 0.337 RESID 53 (V): C 176.425 176.425 176.459 -0.034 RESID 53 (V): CA 63.005 63.005 64.223 -1.218 RESID 53 (V): CB 32.723 32.723 31.246 1.477 RESID 54 (D): N 120.122 120.122 118.919 1.203 RESID 54 (D): HA 4.606 4.606 4.465 0.141 RESID 54 (D): C 176.471 176.471 176.381 0.090 RESID 54 (D): CA 54.740 54.740 55.614 -0.874 RESID 54 (D): CB 41.158 41.158 41.125 0.033 RESID 55 (N): N 117.542 117.542 118.865 -1.323 RESID 55 (N): HA 4.767 4.767 4.729 0.038 RESID 55 (N): C 175.457 175.457 175.115 0.342 RESID 55 (N): CA 53.082 53.082 53.634 -0.552 RESID 55 (N): CB 38.700 38.700 39.189 -0.489 RESID 56 (A): N 122.962 122.962 127.269 -4.307 RESID 56 (A): HA 4.307 4.307 4.219 0.088 RESID 56 (A): C 178.144 178.144 178.148 -0.004 RESID 56 (A): CA 53.189 53.189 53.842 -0.652 RESID 56 (A): CB 19.270 19.270 19.412 -0.142 RESID 57 (H): N 114.258 114.258 115.266 -1.008 RESID 57 (H): HA 4.718 4.718 4.690 0.028 RESID 57 (H): C 174.283 174.283 174.092 0.191 RESID 57 (H): CA 55.538 55.538 54.580 0.958 RESID 57 (H): CB 29.348 29.348 30.852 -1.504 RESID 58 (A): N 122.364 122.364 123.565 -1.201 RESID 58 (A): HA 4.301 4.301 4.379 -0.078 RESID 58 (A): C 176.549 176.549 176.936 -0.387 RESID 58 (A): CA 52.249 52.249 51.533 0.716 RESID 58 (A): CB 19.898 19.898 18.286 1.612 RESID 59 (R): N 120.664 120.664 124.551 -3.887 RESID 59 (R): HA 4.577 4.577 4.458 0.119 RESID 59 (R): C 174.047 174.047 174.700 -0.653 RESID 59 (R): CA 53.959 53.959 53.532 0.427 RESID 59 (R): CB 34.241 34.241 31.278 2.963 RESID 60 (Y): N 117.222 117.222 123.303 -6.081 RESID 60 (Y): HA 5.403 5.403 4.402 1.001 RESID 60 (Y): C 176.206 176.206 174.945 1.261 RESID 60 (Y): CA 57.256 57.256 58.484 -1.228 RESID 60 (Y): CB 42.214 42.214 38.498 3.716 RESID 61 (F): N 117.727 117.727 122.237 -4.510 RESID 61 (F): HA 5.294 5.294 5.044 0.250 RESID 61 (F): C 174.358 174.358 175.411 -1.053 RESID 61 (F): CA 57.123 57.123 56.285 0.839 RESID 61 (F): CB 45.819 45.819 42.322 3.497 RESID 62 (I): N 118.711 118.711 119.038 -0.327 RESID 62 (I): HA 5.114 5.114 4.820 0.294 RESID 62 (I): C 174.937 174.937 175.121 -0.184 RESID 62 (I): CA 60.625 60.625 60.202 0.423 RESID 62 (I): CB 41.174 41.174 41.580 -0.406 RESID 63 (I): N 125.236 125.236 122.030 3.206 RESID 63 (I): HA 4.732 4.732 4.339 0.393 RESID 63 (I): C 176.218 176.218 174.102 2.116 RESID 63 (I): CA 59.821 59.821 59.274 0.547 RESID 63 (I): CB 42.541 42.541 42.974 -0.433 RESID 64 (H): N 127.707 127.707 119.522 8.185 RESID 64 (H): HA 4.553 4.553 4.159 0.394 RESID 64 (H): C 174.365 174.365 174.685 -0.320 RESID 64 (H): CA 53.539 53.539 54.977 -1.438 RESID 64 (H): CB 30.765 30.765 29.314 1.451 RESID 65 (A): N 131.873 131.873 127.768 4.105 RESID 65 (A): HA 4.555 4.555 4.672 -0.117 RESID 65 (A): C 174.433 174.433 176.274 -1.841 RESID 65 (A): CA 50.374 50.374 51.255 -0.881 RESID 65 (A): CB 18.767 18.767 20.098 -1.331 RESID 66 (H): N 120.753 120.753 118.818 1.935 RESID 66 (H): HA 4.171 4.171 4.479 -0.308 RESID 66 (H): C 175.249 175.249 175.495 -0.246 RESID 66 (H): CA 57.499 57.499 58.557 -1.058 RESID 66 (H): CB 30.570 30.570 30.300 0.269 RESID 67 (K): N 117.601 117.601 121.093 -3.492 RESID 67 (K): HA 4.427 4.427 4.461 -0.034 RESID 67 (K): C 174.799 174.799 175.738 -0.939 RESID 67 (K): CA 55.068 55.068 55.389 -0.321 RESID 67 (K): CB 34.784 34.784 32.492 2.292 RESID 68 (L): N 127.238 127.238 125.492 1.746 RESID 68 (L): HA 4.447 4.447 4.517 -0.070 RESID 68 (L): C 175.878 175.878 177.201 -1.323 RESID 68 (L): CA 54.463 54.463 54.228 0.235 RESID 68 (L): CB 41.572 41.572 42.545 -0.973 RESID 69 (L): N 123.968 123.968 122.706 1.262 RESID 69 (L): HA 4.515 4.515 4.485 0.030 RESID 69 (L): C 176.630 176.630 176.246 0.384 RESID 69 (L): CA 55.204 55.204 54.675 0.528 RESID 69 (L): CB 42.232 42.232 42.397 -0.165 RESID 70 (D): N 122.630 122.630 125.221 -2.591 RESID 70 (D): HA 5.237 5.237 4.926 0.311 RESID 70 (D): CA 49.989 49.989 51.803 -1.814 RESID 70 (D): CB 42.502 42.502 43.931 -1.429 RESID 71 (P): HA 4.307 4.307 4.439 -0.132 RESID 71 (P): C 177.095 177.095 177.033 0.062 RESID 71 (P): CA 62.552 62.552 63.662 -1.110 RESID 71 (P): CB 30.961 30.961 32.124 -1.163 RESID 72 (S): N 114.226 114.226 113.446 0.780 RESID 72 (S): HA 4.455 4.455 4.405 0.050 RESID 72 (S): C 175.162 175.162 175.011 0.151 RESID 72 (S): CA 60.232 60.232 58.483 1.749 RESID 72 (S): CB 63.899 63.899 63.824 0.075 RESID 73 (E): N 121.971 121.971 122.645 -0.674 RESID 73 (E): HA 4.408 4.408 4.350 0.058 RESID 73 (E): C 176.312 176.312 176.680 -0.368 RESID 73 (E): CA 56.613 56.613 56.454 0.159 RESID 73 (E): CB 30.879 30.879 30.213 0.666 N HA C CA CB H RESID 3 (D): -1.950 -0.137 1.197 0.883 -1.013 ----- RESID 4 (K): -1.272 -0.264 -0.488 0.385 1.022 ----- RESID 5 (Q): 1.487 0.288 -0.969 0.147 1.617 ----- RESID 6 (L): 7.284 0.575 0.643 -0.887 -0.229 ----- RESID 7 (L): 2.283 -0.290 0.914 3.530 -0.246 ----- RESID 8 (H): 5.043 0.713 ----- 0.253 4.530 ----- RESID 9 (I): -0.286 1.278 ----- -2.672 3.777 ----- RESID 10 (V): 6.598 0.802 ----- 1.238 1.334 ----- RESID 11 (V): -5.925 0.966 ----- -1.897 1.196 ----- RESID 12 (G): -6.136 ----- ----- 2.571 ----- ----- RESID 13 (G): -1.398 ----- -0.316 0.129 ----- ----- RESID 14 (E): -1.581 0.189 1.646 -0.466 0.356 ----- RESID 15 (L): 2.805 -0.293 0.449 1.084 -1.451 ----- RESID 16 (K): 0.151 0.110 ----- -2.387 1.886 ----- RESID 17 (D): 6.685 0.185 ----- 1.209 -2.030 ----- RESID 18 (V): 0.940 0.794 -0.484 -3.444 2.515 ----- RESID 19 (A): 2.345 -0.220 0.742 1.017 -0.926 ----- RESID 20 (G): -0.542 ----- -0.980 -0.364 ----- ----- RESID 21 (V): -7.937 0.020 -0.466 -0.241 1.803 ----- RESID 22 (E): 0.223 0.022 ----- 0.718 1.148 ----- RESID 23 (F): -0.549 -0.031 0.250 1.227 0.799 ----- RESID 24 (R): -2.684 -0.160 0.276 0.860 0.313 ----- RESID 25 (D): -0.533 -0.021 1.110 -0.615 -0.311 ----- RESID 26 (L): 0.263 -0.418 2.047 1.412 0.089 ----- RESID 27 (S): -0.404 0.107 0.674 0.408 -0.218 ----- RESID 28 (K): -0.263 0.211 1.563 -1.084 -0.039 ----- RESID 29 (V): 4.826 -0.076 ----- 2.788 1.219 ----- RESID 30 (E): -0.609 -0.018 ----- -0.872 1.619 ----- RESID 31 (F): -0.577 -0.036 ----- -2.255 -2.136 ----- RESID 32 (V): 6.702 -0.052 ----- -0.307 -0.168 ----- RESID 33 (G): 2.542 ----- ----- 1.117 ----- ----- RESID 34 (A): -1.246 0.307 ----- -2.441 0.849 ----- RESID 35 (Y): -5.192 0.062 ----- 1.368 2.447 ----- RESID 36 (P): ----- 0.068 -1.280 0.721 0.125 ----- RESID 37 (S): -2.959 0.172 -0.248 -0.284 1.485 ----- RESID 38 (Y): -4.862 -1.165 0.794 0.452 -0.924 ----- RESID 39 (D): 0.067 -0.063 1.806 1.563 0.285 ----- RESID 40 (E): -1.921 -0.001 0.949 0.268 1.340 ----- RESID 41 (A): 0.386 -0.853 -0.677 -0.530 0.352 ----- RESID 42 (H): 0.267 -0.257 0.051 0.916 0.275 ----- RESID 43 (K): -0.319 -0.193 ----- 2.529 0.747 ----- RESID 44 (A): -0.743 -0.022 1.612 -0.094 1.182 ----- RESID 45 (W): -1.118 -0.790 -0.792 1.145 0.132 ----- RESID 46 (K): 0.115 -0.257 0.544 1.022 1.270 ----- RESID 47 (A): -3.706 -0.040 1.029 -0.620 0.079 ----- RESID 48 (K): -0.899 -0.223 0.007 -1.878 -1.807 ----- RESID 49 (A): -1.092 -0.281 -0.205 -0.579 -0.572 ----- RESID 50 (Q): -2.729 0.130 -1.569 -1.397 0.120 ----- RESID 51 (A): -0.175 0.158 -0.068 -1.349 0.879 ----- RESID 52 (T): 0.403 0.012 0.095 1.489 1.422 ----- RESID 53 (V): 1.572 0.337 -0.034 -1.218 1.477 ----- RESID 54 (D): 1.203 0.141 0.090 -0.874 0.033 ----- RESID 55 (N): -1.323 0.038 0.342 -0.552 -0.489 ----- RESID 56 (A): -4.307 0.088 -0.004 -0.652 -0.142 ----- RESID 57 (H): -1.008 0.028 0.191 0.958 -1.504 ----- RESID 58 (A): -1.201 -0.078 -0.387 0.716 1.612 ----- RESID 59 (R): -3.887 0.119 -0.653 0.427 2.963 ----- RESID 60 (Y): -6.081 1.001 1.261 -1.228 3.716 ----- RESID 61 (F): -4.510 0.250 -1.053 0.839 3.497 ----- RESID 62 (I): -0.327 0.294 -0.184 0.423 -0.406 ----- RESID 63 (I): 3.206 0.393 2.116 0.547 -0.433 ----- RESID 64 (H): 8.185 0.394 -0.320 -1.438 1.451 ----- RESID 65 (A): 4.105 -0.117 -1.841 -0.881 -1.331 ----- RESID 66 (H): 1.935 -0.308 -0.246 -1.058 0.269 ----- RESID 67 (K): -3.492 -0.034 -0.939 -0.321 2.292 ----- RESID 68 (L): 1.746 -0.070 -1.323 0.235 -0.973 ----- RESID 69 (L): 1.262 0.030 0.384 0.528 -0.165 ----- RESID 70 (D): -2.591 0.311 ----- -1.814 -1.429 ----- RESID 71 (P): ----- -0.132 0.062 -1.110 -1.163 ----- RESID 72 (S): 0.780 0.050 0.151 1.749 0.075 ----- RESID 73 (E): -0.674 0.058 -0.368 0.159 0.666 ----- DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 69 Average Difference: 0.197 +/- 3.270 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 72 Average Difference: -0.044 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 55 Average Difference: -0.143 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 72 Average Difference: -0.024 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.498 ppm Count: 68 Average Difference: -0.540 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.614 -0.078 RESID 2 (P): C 176.988 176.988 176.240 0.748 RESID 2 (P): CA 63.332 63.332 62.883 0.449 RESID 2 (P): CB 32.241 32.241 32.110 0.131 RESID 3 (D): N 120.121 120.121 123.087 -2.966 RESID 3 (D): HA 4.626 4.626 4.756 -0.130 RESID 3 (D): C 176.550 176.550 176.181 0.369 RESID 3 (D): CA 54.584 54.584 53.712 0.872 RESID 3 (D): CB 41.274 41.274 42.614 -1.340 RESID 4 (K): N 120.298 120.298 122.468 -2.170 RESID 4 (K): HA 4.451 4.451 4.703 -0.252 RESID 4 (K): C 176.439 176.439 176.247 0.192 RESID 4 (K): CA 55.908 55.908 55.528 0.380 RESID 4 (K): CB 33.819 33.819 33.551 0.268 RESID 5 (Q): N 122.085 122.085 120.581 1.504 RESID 5 (Q): HA 4.463 4.463 4.375 0.088 RESID 5 (Q): C 175.305 175.305 175.278 0.027 RESID 5 (Q): CA 56.317 56.317 56.060 0.257 RESID 5 (Q): CB 30.468 30.468 29.136 1.332 RESID 6 (L): N 127.607 127.607 122.240 5.367 RESID 6 (L): HA 4.773 4.773 4.496 0.277 RESID 6 (L): C 176.477 176.477 175.507 0.970 RESID 6 (L): CA 54.069 54.069 54.528 -0.459 RESID 6 (L): CB 42.540 42.540 42.663 -0.124 RESID 7 (L): N 124.306 124.306 121.626 2.680 RESID 7 (L): HA 4.587 4.587 4.633 -0.046 RESID 7 (L): C 176.499 176.499 174.695 1.804 RESID 7 (L): CA 57.062 57.062 53.089 3.973 RESID 7 (L): CB 42.566 42.566 43.355 -0.789 RESID 8 (H): N 124.882 124.882 119.268 5.614 RESID 8 (H): HA 5.791 5.791 4.660 1.131 RESID 8 (H): CA 55.301 55.301 55.661 -0.360 RESID 8 (H): CB 33.539 33.539 29.444 4.095 RESID 9 (I): N 119.723 119.723 119.206 0.517 RESID 9 (I): HA 5.559 5.559 4.684 0.875 RESID 9 (I): CA 59.010 59.010 60.707 -1.697 RESID 9 (I): CB 42.600 42.600 39.397 3.203 RESID 10 (V): N 124.236 124.236 116.576 7.660 RESID 10 (V): HA 5.581 5.581 4.897 0.684 RESID 10 (V): CA 61.294 61.294 60.386 0.908 RESID 10 (V): CB 34.158 34.158 32.945 1.213 RESID 11 (V): N 119.677 119.677 119.753 -0.076 RESID 11 (V): HA 5.743 5.743 4.728 1.015 RESID 11 (V): CA 58.090 58.090 59.137 -1.047 RESID 11 (V): CB 36.591 36.591 35.104 1.487 RESID 12 (G): N 107.410 107.410 107.990 -0.580 RESID 12 (G): CA 46.567 46.567 44.620 1.947 RESID 13 (G): N 103.550 103.550 109.832 -6.282 RESID 13 (G): C 172.290 172.290 173.444 -1.154 RESID 13 (G): CA 45.021 45.021 43.353 1.667 RESID 14 (E): N 118.735 118.735 124.597 -5.862 RESID 14 (E): HA 4.607 4.607 4.232 0.375 RESID 14 (E): C 177.819 177.819 176.122 1.697 RESID 14 (E): CA 56.488 56.488 56.902 -0.414 RESID 14 (E): CB 31.001 31.001 29.572 1.429 RESID 15 (L): N 125.767 125.767 126.003 -0.236 RESID 15 (L): HA 4.872 4.872 4.810 0.062 RESID 15 (L): C 178.742 178.742 177.811 0.931 RESID 15 (L): CA 54.321 54.321 54.014 0.307 RESID 15 (L): CB 42.981 42.981 42.915 0.066 RESID 16 (K): N 120.328 120.328 119.371 0.957 RESID 16 (K): HA 4.157 4.157 4.276 -0.119 RESID 16 (K): CA 57.359 57.359 58.834 -1.476 RESID 16 (K): CB 34.874 34.874 33.057 1.817 RESID 17 (D): N 121.541 121.541 117.018 4.523 RESID 17 (D): HA 4.864 4.864 4.514 0.350 RESID 17 (D): CA 53.484 53.484 52.327 1.157 RESID 17 (D): CB 40.908 40.908 43.024 -2.116 RESID 18 (V): N 117.413 117.413 120.066 -2.653 RESID 18 (V): HA 4.333 4.333 3.917 0.416 RESID 18 (V): C 175.600 175.600 176.297 -0.697 RESID 18 (V): CA 61.089 61.089 64.296 -3.207 RESID 18 (V): CB 34.254 34.254 32.180 2.074 RESID 19 (A): N 122.852 122.852 121.086 1.766 RESID 19 (A): HA 4.393 4.393 4.709 -0.316 RESID 19 (A): C 178.737 178.737 177.168 1.569 RESID 19 (A): CA 52.941 52.941 51.523 1.418 RESID 19 (A): CB 18.997 18.997 18.951 0.046 RESID 20 (G): N 107.686 107.686 107.542 0.144 RESID 20 (G): C 173.316 173.316 174.082 -0.766 RESID 20 (G): CA 44.611 44.611 44.685 -0.074 RESID 21 (V): N 117.897 117.897 122.870 -4.973 RESID 21 (V): HA 3.950 3.950 4.027 -0.077 RESID 21 (V): C 174.804 174.804 175.987 -1.183 RESID 21 (V): CA 62.027 62.027 62.542 -0.515 RESID 21 (V): CB 32.034 32.034 31.643 0.391 RESID 22 (E): N 124.637 124.637 122.525 2.112 RESID 22 (E): HA 4.320 4.320 4.174 0.146 RESID 22 (E): CA 54.905 54.905 56.083 -1.177 RESID 22 (E): CB 32.883 32.883 27.973 4.910 RESID 23 (F): N 124.102 124.102 124.798 -0.696 RESID 23 (F): HA 4.695 4.695 4.335 0.360 RESID 23 (F): C 177.013 177.013 176.875 0.138 RESID 23 (F): CA 59.019 59.019 56.494 2.525 RESID 23 (F): CB 38.771 38.771 37.523 1.248 RESID 24 (R): N 121.555 121.555 123.882 -2.327 RESID 24 (R): HA 3.868 3.868 3.979 -0.111 RESID 24 (R): C 176.567 176.567 175.836 0.731 RESID 24 (R): CA 59.302 59.302 58.950 0.352 RESID 24 (R): CB 30.855 30.855 30.844 0.011 RESID 25 (D): N 116.629 116.629 114.627 2.002 RESID 25 (D): HA 4.791 4.791 4.811 -0.020 RESID 25 (D): C 177.266 177.266 176.778 0.488 RESID 25 (D): CA 52.808 52.808 53.575 -0.767 RESID 25 (D): CB 41.962 41.962 42.828 -0.866 RESID 26 (L): N 125.814 125.814 124.967 0.847 RESID 26 (L): HA 3.956 3.956 4.505 -0.549 RESID 26 (L): C 178.850 178.850 177.499 1.351 RESID 26 (L): CA 57.354 57.354 56.839 0.515 RESID 26 (L): CB 40.910 40.910 41.410 -0.500 RESID 27 (S): N 113.793 113.793 113.015 0.778 RESID 27 (S): HA 4.454 4.454 4.498 -0.044 RESID 27 (S): C 175.696 175.696 175.005 0.691 RESID 27 (S): CA 60.804 60.804 59.375 1.429 RESID 27 (S): CB 63.311 63.311 64.027 -0.716 RESID 28 (K): N 120.122 120.122 120.035 0.087 RESID 28 (K): HA 4.621 4.621 4.400 0.221 RESID 28 (K): C 177.281 177.281 175.484 1.797 RESID 28 (K): CA 54.663 54.663 54.998 -0.335 RESID 28 (K): CB 33.076 33.076 32.471 0.605 RESID 29 (V): N 120.916 120.916 121.041 -0.125 RESID 29 (V): HA 3.873 3.873 3.764 0.109 RESID 29 (V): CA 63.625 63.625 60.100 3.525 RESID 29 (V): CB 32.440 32.440 31.079 1.361 RESID 30 (E): N 127.248 127.248 129.922 -2.674 RESID 30 (E): HA 4.394 4.394 4.191 0.203 RESID 30 (E): CA 54.427 54.427 55.271 -0.844 RESID 30 (E): CB 32.178 32.178 30.057 2.121 RESID 31 (F): N 126.351 126.351 126.195 0.156 RESID 31 (F): HA 4.476 4.476 4.400 0.076 RESID 31 (F): CA 56.433 56.433 58.682 -2.249 RESID 31 (F): CB 35.635 35.635 38.418 -2.783 RESID 32 (V): N 128.354 128.354 123.040 5.314 RESID 32 (V): HA 3.867 3.867 3.884 -0.017 RESID 32 (V): CA 64.020 64.020 63.775 0.245 RESID 32 (V): CB 32.074 32.074 32.373 -0.299 RESID 33 (G): N 107.690 107.690 105.580 2.110 RESID 33 (G): CA 45.766 45.766 44.564 1.202 RESID 34 (A): N 120.706 120.706 121.974 -1.268 RESID 34 (A): HA 5.154 5.154 4.868 0.286 RESID 34 (A): CA 49.819 49.819 51.660 -1.841 RESID 34 (A): CB 21.862 21.862 21.376 0.486 RESID 35 (Y): N 115.457 115.457 118.505 -3.048 RESID 35 (Y): HA 4.943 4.943 4.871 0.072 RESID 35 (Y): CA 56.327 56.327 55.211 1.116 RESID 35 (Y): CB 42.558 42.558 40.617 1.942 RESID 36 (P): HA 4.660 4.660 4.457 0.203 RESID 36 (P): C 174.733 174.733 175.400 -0.667 RESID 36 (P): CA 63.939 63.939 63.390 0.549 RESID 36 (P): CB 32.367 32.367 32.193 0.174 RESID 37 (S): N 109.883 109.883 111.703 -1.820 RESID 37 (S): HA 4.819 4.819 4.679 0.140 RESID 37 (S): C 173.943 173.943 174.201 -0.258 RESID 37 (S): CA 56.502 56.502 57.377 -0.875 RESID 37 (S): CB 66.351 66.351 65.914 0.437 RESID 38 (Y): N 122.819 122.819 126.480 -3.661 RESID 38 (Y): HA 3.051 3.051 4.220 -1.169 RESID 38 (Y): C 177.295 177.295 176.971 0.324 RESID 38 (Y): CA 62.073 62.073 60.633 1.440 RESID 38 (Y): CB 37.664 37.664 38.407 -0.743 RESID 39 (D): N 116.964 116.964 117.770 -0.806 RESID 39 (D): HA 4.221 4.221 4.107 0.114 RESID 39 (D): C 179.740 179.740 178.200 1.540 RESID 39 (D): CA 57.754 57.754 57.137 0.617 RESID 39 (D): CB 40.895 40.895 40.241 0.654 RESID 40 (E): N 116.783 116.783 118.401 -1.618 RESID 40 (E): HA 3.969 3.969 4.048 -0.079 RESID 40 (E): C 178.947 178.947 178.328 0.619 RESID 40 (E): CA 59.212 59.212 58.977 0.235 RESID 40 (E): CB 30.282 30.282 28.975 1.307 RESID 41 (A): N 122.522 122.522 122.412 0.110 RESID 41 (A): HA 3.040 3.040 4.069 -1.029 RESID 41 (A): C 178.474 178.474 179.512 -1.038 RESID 41 (A): CA 54.115 54.115 54.920 -0.805 RESID 41 (A): CB 18.548 18.548 18.430 0.118 RESID 42 (H): N 118.486 118.486 117.676 0.810 RESID 42 (H): HA 3.850 3.850 4.283 -0.433 RESID 42 (H): C 177.400 177.400 177.235 0.165 RESID 42 (H): CA 60.187 60.187 58.766 1.421 RESID 42 (H): CB 29.999 29.999 29.910 0.089 RESID 43 (K): N 118.483 118.483 118.485 -0.002 RESID 43 (K): HA 3.855 3.855 4.320 -0.465 RESID 43 (K): CA 60.084 60.084 57.911 2.173 RESID 43 (K): CB 32.696 32.696 32.468 0.228 RESID 44 (A): N 121.891 121.891 122.454 -0.563 RESID 44 (A): HA 3.967 3.967 4.036 -0.069 RESID 44 (A): C 180.412 180.412 178.605 1.807 RESID 44 (A): CA 54.705 54.705 54.504 0.201 RESID 44 (A): CB 19.059 19.059 17.736 1.323 RESID 45 (W): N 119.065 119.065 120.625 -1.560 RESID 45 (W): HA 3.434 3.434 4.434 -1.000 RESID 45 (W): C 176.748 176.748 177.716 -0.968 RESID 45 (W): CA 62.540 62.540 61.026 1.514 RESID 45 (W): CB 29.142 29.142 28.996 0.146 RESID 46 (K): N 119.011 119.011 118.800 0.211 RESID 46 (K): HA 2.943 2.943 3.202 -0.259 RESID 46 (K): C 178.523 178.523 178.310 0.213 RESID 46 (K): CA 59.287 59.287 58.332 0.955 RESID 46 (K): CB 32.537 32.537 31.322 1.215 RESID 47 (A): N 118.189 118.189 122.039 -3.850 RESID 47 (A): HA 3.960 3.960 3.999 -0.039 RESID 47 (A): C 180.604 180.604 180.050 0.554 RESID 47 (A): CA 54.203 54.203 55.080 -0.877 RESID 47 (A): CB 18.167 18.167 18.209 -0.042 RESID 48 (K): N 116.778 116.778 117.883 -1.105 RESID 48 (K): HA 3.760 3.760 4.057 -0.297 RESID 48 (K): C 178.378 178.378 178.477 -0.099 RESID 48 (K): CA 55.937 55.937 57.862 -1.925 RESID 48 (K): CB 30.409 30.409 32.356 -1.947 RESID 49 (A): N 121.343 121.343 123.172 -1.829 RESID 49 (A): HA 3.760 3.760 3.995 -0.235 RESID 49 (A): C 180.075 180.075 180.221 -0.146 RESID 49 (A): CA 54.077 54.077 54.933 -0.856 RESID 49 (A): CB 17.622 17.622 18.275 -0.653 RESID 50 (Q): N 114.507 114.507 117.663 -3.156 RESID 50 (Q): HA 4.119 4.119 4.000 0.119 RESID 50 (Q): C 176.838 176.838 177.722 -0.884 RESID 50 (Q): CA 56.643 56.643 57.993 -1.350 RESID 50 (Q): CB 28.810 28.810 28.688 0.122 RESID 51 (A): N 121.078 121.078 121.451 -0.373 RESID 51 (A): HA 4.378 4.378 4.185 0.193 RESID 51 (A): C 178.394 178.394 178.252 0.142 RESID 51 (A): CA 52.823 52.823 53.658 -0.835 RESID 51 (A): CB 19.355 19.355 19.124 0.231 RESID 52 (T): N 111.735 111.735 111.554 0.181 RESID 52 (T): HA 4.443 4.443 4.257 0.186 RESID 52 (T): C 175.345 175.345 174.760 0.585 RESID 52 (T): CA 61.884 61.884 61.360 0.524 RESID 52 (T): CB 69.455 69.455 67.241 2.214 RESID 53 (V): N 120.702 120.702 122.615 -1.913 RESID 53 (V): HA 4.135 4.135 3.738 0.397 RESID 53 (V): C 176.425 176.425 177.113 -0.688 RESID 53 (V): CA 63.005 63.005 64.980 -1.975 RESID 53 (V): CB 32.723 32.723 32.105 0.619 RESID 54 (D): N 120.122 120.122 119.331 0.791 RESID 54 (D): HA 4.606 4.606 4.360 0.246 RESID 54 (D): C 176.471 176.471 176.281 0.190 RESID 54 (D): CA 54.740 54.740 55.820 -1.080 RESID 54 (D): CB 41.158 41.158 41.012 0.146 RESID 55 (N): N 117.542 117.542 118.738 -1.196 RESID 55 (N): HA 4.767 4.767 4.602 0.165 RESID 55 (N): C 175.457 175.457 174.387 1.070 RESID 55 (N): CA 53.082 53.082 52.842 0.241 RESID 55 (N): CB 38.700 38.700 38.412 0.288 RESID 56 (A): N 122.962 122.962 128.452 -5.490 RESID 56 (A): HA 4.307 4.307 4.423 -0.116 RESID 56 (A): C 178.144 178.144 177.110 1.034 RESID 56 (A): CA 53.189 53.189 52.183 1.006 RESID 56 (A): CB 19.270 19.270 19.760 -0.490 RESID 57 (H): N 114.258 114.258 114.583 -0.325 RESID 57 (H): HA 4.718 4.718 4.115 0.603 RESID 57 (H): C 174.283 174.283 174.315 -0.032 RESID 57 (H): CA 55.538 55.538 56.667 -1.129 RESID 57 (H): CB 29.348 29.348 28.611 0.737 RESID 58 (A): N 122.364 122.364 122.111 0.253 RESID 58 (A): HA 4.301 4.301 4.821 -0.520 RESID 58 (A): C 176.549 176.549 177.152 -0.603 RESID 58 (A): CA 52.249 52.249 51.094 1.155 RESID 58 (A): CB 19.898 19.898 19.281 0.617 RESID 59 (R): N 120.664 120.664 125.206 -4.542 RESID 59 (R): HA 4.577 4.577 4.306 0.271 RESID 59 (R): C 174.047 174.047 175.268 -1.221 RESID 59 (R): CA 53.959 53.959 53.919 0.040 RESID 59 (R): CB 34.241 34.241 29.329 4.912 RESID 60 (Y): N 117.222 117.222 126.130 -8.908 RESID 60 (Y): HA 5.403 5.403 4.590 0.813 RESID 60 (Y): C 176.206 176.206 175.059 1.147 RESID 60 (Y): CA 57.256 57.256 58.424 -1.168 RESID 60 (Y): CB 42.214 42.214 36.326 5.888 RESID 61 (F): N 117.727 117.727 120.927 -3.200 RESID 61 (F): HA 5.294 5.294 4.956 0.338 RESID 61 (F): C 174.358 174.358 175.597 -1.239 RESID 61 (F): CA 57.123 57.123 55.437 1.686 RESID 61 (F): CB 45.819 45.819 41.068 4.751 RESID 62 (I): N 118.711 118.711 117.678 1.033 RESID 62 (I): HA 5.114 5.114 4.793 0.321 RESID 62 (I): C 174.937 174.937 175.133 -0.196 RESID 62 (I): CA 60.625 60.625 60.273 0.352 RESID 62 (I): CB 41.174 41.174 41.118 0.056 RESID 63 (I): N 125.236 125.236 123.475 1.761 RESID 63 (I): HA 4.732 4.732 4.541 0.191 RESID 63 (I): C 176.218 176.218 174.905 1.313 RESID 63 (I): CA 59.821 59.821 59.329 0.492 RESID 63 (I): CB 42.541 42.541 42.005 0.536 RESID 64 (H): N 127.707 127.707 123.016 4.691 RESID 64 (H): HA 4.553 4.553 4.124 0.429 RESID 64 (H): C 174.365 174.365 174.238 0.127 RESID 64 (H): CA 53.539 53.539 56.041 -2.502 RESID 64 (H): CB 30.765 30.765 29.542 1.223 RESID 65 (A): N 131.873 131.873 127.893 3.980 RESID 65 (A): HA 4.555 4.555 4.665 -0.110 RESID 65 (A): C 174.433 174.433 174.958 -0.525 RESID 65 (A): CA 50.374 50.374 51.369 -0.995 RESID 65 (A): CB 18.767 18.767 20.197 -1.430 RESID 66 (H): N 120.753 120.753 120.605 0.148 RESID 66 (H): HA 4.171 4.171 4.642 -0.471 RESID 66 (H): C 175.249 175.249 174.355 0.894 RESID 66 (H): CA 57.499 57.499 56.994 0.505 RESID 66 (H): CB 30.570 30.570 31.417 -0.847 RESID 67 (K): N 117.601 117.601 122.639 -5.038 RESID 67 (K): HA 4.427 4.427 4.493 -0.066 RESID 67 (K): C 174.799 174.799 175.922 -1.123 RESID 67 (K): CA 55.068 55.068 55.877 -0.809 RESID 67 (K): CB 34.784 34.784 32.279 2.505 RESID 68 (L): N 127.238 127.238 125.456 1.782 RESID 68 (L): HA 4.447 4.447 4.618 -0.171 RESID 68 (L): C 175.878 175.878 177.124 -1.246 RESID 68 (L): CA 54.463 54.463 53.931 0.532 RESID 68 (L): CB 41.572 41.572 43.539 -1.967 RESID 69 (L): N 123.968 123.968 123.846 0.122 RESID 69 (L): HA 4.515 4.515 4.328 0.187 RESID 69 (L): C 176.630 176.630 176.395 0.235 RESID 69 (L): CA 55.204 55.204 54.654 0.550 RESID 69 (L): CB 42.232 42.232 41.071 1.161 RESID 70 (D): N 122.630 122.630 126.105 -3.475 RESID 70 (D): HA 5.237 5.237 4.838 0.399 RESID 70 (D): CA 49.989 49.989 51.419 -1.430 RESID 70 (D): CB 42.502 42.502 42.902 -0.400 RESID 71 (P): HA 4.307 4.307 4.505 -0.198 RESID 71 (P): C 177.095 177.095 177.505 -0.410 RESID 71 (P): CA 62.552 62.552 64.612 -2.060 RESID 71 (P): CB 30.961 30.961 32.206 -1.244 RESID 72 (S): N 114.226 114.226 111.300 2.926 RESID 72 (S): HA 4.455 4.455 4.347 0.108 RESID 72 (S): C 175.162 175.162 175.677 -0.515 RESID 72 (S): CA 60.232 60.232 60.175 0.057 RESID 72 (S): CB 63.899 63.899 63.108 0.791 RESID 73 (E): N 121.971 121.971 118.702 3.269 RESID 73 (E): HA 4.408 4.408 4.440 -0.032 RESID 73 (E): C 176.312 176.312 176.593 -0.281 RESID 73 (E): CA 56.613 56.613 56.461 0.152 RESID 73 (E): CB 30.879 30.879 30.794 0.085 N HA C CA CB H RESID 3 (D): -2.966 -0.130 0.369 0.872 -1.340 ----- RESID 4 (K): -2.170 -0.252 0.192 0.380 0.268 ----- RESID 5 (Q): 1.504 0.088 0.027 0.257 1.332 ----- RESID 6 (L): 5.367 0.277 0.970 -0.459 -0.124 ----- RESID 7 (L): 2.680 -0.046 1.804 3.973 -0.789 ----- RESID 8 (H): 5.614 1.131 ----- -0.360 4.095 ----- RESID 9 (I): 0.517 0.875 ----- -1.697 3.203 ----- RESID 10 (V): 7.660 0.684 ----- 0.908 1.213 ----- RESID 11 (V): -0.076 1.015 ----- -1.047 1.487 ----- RESID 12 (G): -0.580 ----- ----- 1.947 ----- ----- RESID 13 (G): -6.282 ----- -1.154 1.667 ----- ----- RESID 14 (E): -5.862 0.375 1.697 -0.414 1.429 ----- RESID 15 (L): -0.236 0.062 0.931 0.307 0.066 ----- RESID 16 (K): 0.957 -0.119 ----- -1.476 1.817 ----- RESID 17 (D): 4.523 0.350 ----- 1.157 -2.116 ----- RESID 18 (V): -2.653 0.416 -0.697 -3.207 2.074 ----- RESID 19 (A): 1.766 -0.316 1.569 1.418 0.046 ----- RESID 20 (G): 0.144 ----- -0.766 -0.074 ----- ----- RESID 21 (V): -4.973 -0.077 -1.183 -0.515 0.391 ----- RESID 22 (E): 2.112 0.146 ----- -1.177 4.910 ----- RESID 23 (F): -0.696 0.360 0.138 2.525 1.248 ----- RESID 24 (R): -2.327 -0.111 0.731 0.352 0.011 ----- RESID 25 (D): 2.002 -0.020 0.488 -0.767 -0.866 ----- RESID 26 (L): 0.847 -0.549 1.351 0.515 -0.500 ----- RESID 27 (S): 0.778 -0.044 0.691 1.429 -0.716 ----- RESID 28 (K): 0.087 0.221 1.797 -0.335 0.605 ----- RESID 29 (V): -0.125 0.109 ----- 3.525 1.361 ----- RESID 30 (E): -2.674 0.203 ----- -0.844 2.121 ----- RESID 31 (F): 0.156 0.076 ----- -2.249 -2.783 ----- RESID 32 (V): 5.314 -0.017 ----- 0.245 -0.299 ----- RESID 33 (G): 2.110 ----- ----- 1.202 ----- ----- RESID 34 (A): -1.268 0.286 ----- -1.841 0.486 ----- RESID 35 (Y): -3.048 0.072 ----- 1.116 1.942 ----- RESID 36 (P): ----- 0.203 -0.667 0.549 0.174 ----- RESID 37 (S): -1.820 0.140 -0.258 -0.875 0.437 ----- RESID 38 (Y): -3.661 -1.169 0.324 1.440 -0.743 ----- RESID 39 (D): -0.806 0.114 1.540 0.617 0.654 ----- RESID 40 (E): -1.618 -0.079 0.619 0.235 1.307 ----- RESID 41 (A): 0.110 -1.029 -1.038 -0.805 0.118 ----- RESID 42 (H): 0.810 -0.433 0.165 1.421 0.089 ----- RESID 43 (K): -0.002 -0.465 ----- 2.173 0.228 ----- RESID 44 (A): -0.563 -0.069 1.807 0.201 1.323 ----- RESID 45 (W): -1.560 -1.000 -0.968 1.514 0.146 ----- RESID 46 (K): 0.211 -0.259 0.213 0.955 1.215 ----- RESID 47 (A): -3.850 -0.039 0.554 -0.877 -0.042 ----- RESID 48 (K): -1.105 -0.297 -0.099 -1.925 -1.947 ----- RESID 49 (A): -1.829 -0.235 -0.146 -0.856 -0.653 ----- RESID 50 (Q): -3.156 0.119 -0.884 -1.350 0.122 ----- RESID 51 (A): -0.373 0.193 0.142 -0.835 0.231 ----- RESID 52 (T): 0.181 0.186 0.585 0.524 2.214 ----- RESID 53 (V): -1.913 0.397 -0.688 -1.975 0.619 ----- RESID 54 (D): 0.791 0.246 0.190 -1.080 0.146 ----- RESID 55 (N): -1.196 0.165 1.070 0.241 0.288 ----- RESID 56 (A): -5.490 -0.116 1.034 1.006 -0.490 ----- RESID 57 (H): -0.325 0.603 -0.032 -1.129 0.737 ----- RESID 58 (A): 0.253 -0.520 -0.603 1.155 0.617 ----- RESID 59 (R): -4.542 0.271 -1.221 0.040 4.912 ----- RESID 60 (Y): -8.908 0.813 1.147 -1.168 5.888 ----- RESID 61 (F): -3.200 0.338 -1.239 1.686 4.751 ----- RESID 62 (I): 1.033 0.321 -0.196 0.352 0.056 ----- RESID 63 (I): 1.761 0.191 1.313 0.492 0.536 ----- RESID 64 (H): 4.691 0.429 0.127 -2.502 1.223 ----- RESID 65 (A): 3.980 -0.110 -0.525 -0.995 -1.430 ----- RESID 66 (H): 0.148 -0.471 0.894 0.505 -0.847 ----- RESID 67 (K): -5.038 -0.066 -1.123 -0.809 2.505 ----- RESID 68 (L): 1.782 -0.171 -1.246 0.532 -1.967 ----- RESID 69 (L): 0.122 0.187 0.235 0.550 1.161 ----- RESID 70 (D): -3.475 0.399 ----- -1.430 -0.400 ----- RESID 71 (P): ----- -0.198 -0.410 -2.060 -1.244 ----- RESID 72 (S): 2.926 0.108 -0.515 0.057 0.791 ----- RESID 73 (E): 3.269 -0.032 -0.281 0.152 0.085 ----- DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 69 Average Difference: 0.350 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 72 Average Difference: -0.039 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.906 ppm Count: 55 Average Difference: -0.173 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 72 Average Difference: -0.049 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.765 ppm Count: 68 Average Difference: -0.640 +/- 1.657 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.536 4.536 4.556 -0.020 RESID 2 (P): C 176.988 176.988 176.020 0.968 RESID 2 (P): CA 63.332 63.332 62.934 0.398 RESID 2 (P): CB 32.241 32.241 32.200 0.041 RESID 3 (D): N 120.121 120.121 124.697 -4.576 RESID 3 (D): HA 4.626 4.626 4.527 0.099 RESID 3 (D): C 176.550 176.550 175.830 0.720 RESID 3 (D): CA 54.584 54.584 54.228 0.356 RESID 3 (D): CB 41.274 41.274 40.884 0.390 RESID 4 (K): N 120.298 120.298 126.844 -6.546 RESID 4 (K): HA 4.451 4.451 4.612 -0.161 RESID 4 (K): C 176.439 176.439 176.865 -0.426 RESID 4 (K): CA 55.908 55.908 54.733 1.175 RESID 4 (K): CB 33.819 33.819 32.054 1.765 RESID 5 (Q): N 122.085 122.085 121.787 0.298 RESID 5 (Q): HA 4.463 4.463 4.471 -0.008 RESID 5 (Q): C 175.305 175.305 176.093 -0.788 RESID 5 (Q): CA 56.317 56.317 56.325 -0.008 RESID 5 (Q): CB 30.468 30.468 28.611 1.857 RESID 6 (L): N 127.607 127.607 122.026 5.581 RESID 6 (L): HA 4.773 4.773 4.373 0.400 RESID 6 (L): C 176.477 176.477 176.141 0.336 RESID 6 (L): CA 54.069 54.069 55.394 -1.325 RESID 6 (L): CB 42.540 42.540 42.396 0.144 RESID 7 (L): N 124.306 124.306 121.787 2.519 RESID 7 (L): HA 4.587 4.587 4.892 -0.305 RESID 7 (L): C 176.499 176.499 175.090 1.409 RESID 7 (L): CA 57.062 57.062 52.803 4.259 RESID 7 (L): CB 42.566 42.566 43.211 -0.645 RESID 8 (H): N 124.882 124.882 119.707 5.175 RESID 8 (H): HA 5.791 5.791 5.013 0.778 RESID 8 (H): CA 55.301 55.301 55.197 0.103 RESID 8 (H): CB 33.539 33.539 28.910 4.629 RESID 9 (I): N 119.723 119.723 120.183 -0.460 RESID 9 (I): HA 5.559 5.559 4.285 1.274 RESID 9 (I): CA 59.010 59.010 61.695 -2.685 RESID 9 (I): CB 42.600 42.600 38.881 3.719 RESID 10 (V): N 124.236 124.236 115.803 8.433 RESID 10 (V): HA 5.581 5.581 4.802 0.779 RESID 10 (V): CA 61.294 61.294 60.336 0.959 RESID 10 (V): CB 34.158 34.158 33.586 0.572 RESID 11 (V): N 119.677 119.677 123.803 -4.126 RESID 11 (V): HA 5.743 5.743 4.832 0.911 RESID 11 (V): CA 58.090 58.090 59.588 -1.498 RESID 11 (V): CB 36.591 36.591 35.198 1.393 RESID 12 (G): N 107.410 107.410 111.574 -4.164 RESID 12 (G): CA 46.567 46.567 45.389 1.178 RESID 13 (G): N 103.550 103.550 106.996 -3.446 RESID 13 (G): C 172.290 172.290 172.770 -0.480 RESID 13 (G): CA 45.021 45.021 44.374 0.647 RESID 14 (E): N 118.735 118.735 120.631 -1.896 RESID 14 (E): HA 4.607 4.607 4.767 -0.160 RESID 14 (E): C 177.819 177.819 176.756 1.063 RESID 14 (E): CA 56.488 56.488 56.004 0.484 RESID 14 (E): CB 31.001 31.001 30.826 0.175 RESID 15 (L): N 125.767 125.767 124.648 1.119 RESID 15 (L): HA 4.872 4.872 4.710 0.162 RESID 15 (L): C 178.742 178.742 176.800 1.942 RESID 15 (L): CA 54.321 54.321 53.793 0.528 RESID 15 (L): CB 42.981 42.981 43.326 -0.345 RESID 16 (K): N 120.328 120.328 117.429 2.899 RESID 16 (K): HA 4.157 4.157 4.061 0.096 RESID 16 (K): CA 57.359 57.359 58.604 -1.245 RESID 16 (K): CB 34.874 34.874 33.269 1.605 RESID 17 (D): N 121.541 121.541 117.239 4.302 RESID 17 (D): HA 4.864 4.864 5.018 -0.154 RESID 17 (D): CA 53.484 53.484 52.955 0.530 RESID 17 (D): CB 40.908 40.908 44.414 -3.506 RESID 18 (V): N 117.413 117.413 119.244 -1.831 RESID 18 (V): HA 4.333 4.333 3.845 0.488 RESID 18 (V): C 175.600 175.600 176.288 -0.688 RESID 18 (V): CA 61.089 61.089 65.029 -3.940 RESID 18 (V): CB 34.254 34.254 31.518 2.736 RESID 19 (A): N 122.852 122.852 120.134 2.718 RESID 19 (A): HA 4.393 4.393 4.609 -0.216 RESID 19 (A): C 178.737 178.737 177.250 1.487 RESID 19 (A): CA 52.941 52.941 52.013 0.928 RESID 19 (A): CB 18.997 18.997 18.383 0.614 RESID 20 (G): N 107.686 107.686 107.620 0.066 RESID 20 (G): C 173.316 173.316 173.748 -0.432 RESID 20 (G): CA 44.611 44.611 44.910 -0.299 RESID 21 (V): N 117.897 117.897 121.765 -3.868 RESID 21 (V): HA 3.950 3.950 3.889 0.061 RESID 21 (V): C 174.804 174.804 175.414 -0.610 RESID 21 (V): CA 62.027 62.027 62.473 -0.446 RESID 21 (V): CB 32.034 32.034 31.484 0.550 RESID 22 (E): N 124.637 124.637 121.660 2.977 RESID 22 (E): HA 4.320 4.320 4.089 0.231 RESID 22 (E): CA 54.905 54.905 55.408 -0.503 RESID 22 (E): CB 32.883 32.883 29.228 3.655 RESID 23 (F): N 124.102 124.102 124.399 -0.297 RESID 23 (F): HA 4.695 4.695 4.342 0.353 RESID 23 (F): C 177.013 177.013 176.841 0.172 RESID 23 (F): CA 59.019 59.019 58.468 0.551 RESID 23 (F): CB 38.771 38.771 38.802 -0.031 RESID 24 (R): N 121.555 121.555 123.414 -1.859 RESID 24 (R): HA 3.868 3.868 3.938 -0.070 RESID 24 (R): C 176.567 176.567 175.640 0.927 RESID 24 (R): CA 59.302 59.302 58.876 0.426 RESID 24 (R): CB 30.855 30.855 30.933 -0.078 RESID 25 (D): N 116.629 116.629 114.252 2.377 RESID 25 (D): HA 4.791 4.791 4.763 0.028 RESID 25 (D): C 177.266 177.266 176.505 0.761 RESID 25 (D): CA 52.808 52.808 53.436 -0.628 RESID 25 (D): CB 41.962 41.962 42.673 -0.711 RESID 26 (L): N 125.814 125.814 124.539 1.275 RESID 26 (L): HA 3.956 3.956 4.346 -0.390 RESID 26 (L): C 178.850 178.850 177.087 1.763 RESID 26 (L): CA 57.354 57.354 56.019 1.335 RESID 26 (L): CB 40.910 40.910 40.718 0.192 RESID 27 (S): N 113.793 113.793 113.101 0.692 RESID 27 (S): HA 4.454 4.454 4.481 -0.027 RESID 27 (S): C 175.696 175.696 175.030 0.666 RESID 27 (S): CA 60.804 60.804 59.229 1.575 RESID 27 (S): CB 63.311 63.311 64.055 -0.744 RESID 28 (K): N 120.122 120.122 120.557 -0.435 RESID 28 (K): HA 4.621 4.621 4.484 0.137 RESID 28 (K): C 177.281 177.281 175.064 2.217 RESID 28 (K): CA 54.663 54.663 55.877 -1.214 RESID 28 (K): CB 33.076 33.076 33.460 -0.384 RESID 29 (V): N 120.916 120.916 116.037 4.879 RESID 29 (V): HA 3.873 3.873 4.105 -0.232 RESID 29 (V): CA 63.625 63.625 60.251 3.374 RESID 29 (V): CB 32.440 32.440 31.733 0.707 RESID 30 (E): N 127.248 127.248 127.313 -0.065 RESID 30 (E): HA 4.394 4.394 4.616 -0.222 RESID 30 (E): CA 54.427 54.427 54.583 -0.156 RESID 30 (E): CB 32.178 32.178 31.294 0.884 RESID 31 (F): N 126.351 126.351 126.551 -0.200 RESID 31 (F): HA 4.476 4.476 4.548 -0.072 RESID 31 (F): CA 56.433 56.433 58.833 -2.400 RESID 31 (F): CB 35.635 35.635 38.123 -2.488 RESID 32 (V): N 128.354 128.354 122.077 6.277 RESID 32 (V): HA 3.867 3.867 3.920 -0.053 RESID 32 (V): CA 64.020 64.020 64.099 -0.079 RESID 32 (V): CB 32.074 32.074 32.323 -0.249 RESID 33 (G): N 107.690 107.690 105.087 2.603 RESID 33 (G): CA 45.766 45.766 44.570 1.196 RESID 34 (A): N 120.706 120.706 121.570 -0.864 RESID 34 (A): HA 5.154 5.154 4.881 0.273 RESID 34 (A): CA 49.819 49.819 51.849 -2.030 RESID 34 (A): CB 21.862 21.862 21.311 0.551 RESID 35 (Y): N 115.457 115.457 119.259 -3.802 RESID 35 (Y): HA 4.943 4.943 4.857 0.086 RESID 35 (Y): CA 56.327 56.327 55.240 1.087 RESID 35 (Y): CB 42.558 42.558 40.645 1.913 RESID 36 (P): HA 4.660 4.660 4.449 0.211 RESID 36 (P): C 174.733 174.733 176.114 -1.381 RESID 36 (P): CA 63.939 63.939 63.961 -0.022 RESID 36 (P): CB 32.367 32.367 32.615 -0.248 RESID 37 (S): N 109.883 109.883 111.858 -1.975 RESID 37 (S): HA 4.819 4.819 4.716 0.103 RESID 37 (S): C 173.943 173.943 174.295 -0.352 RESID 37 (S): CA 56.502 56.502 56.507 -0.005 RESID 37 (S): CB 66.351 66.351 64.609 1.742 RESID 38 (Y): N 122.819 122.819 125.506 -2.687 RESID 38 (Y): HA 3.051 3.051 4.251 -1.200 RESID 38 (Y): C 177.295 177.295 176.668 0.627 RESID 38 (Y): CA 62.073 62.073 61.553 0.520 RESID 38 (Y): CB 37.664 37.664 38.678 -1.014 RESID 39 (D): N 116.964 116.964 118.286 -1.322 RESID 39 (D): HA 4.221 4.221 4.145 0.076 RESID 39 (D): C 179.740 179.740 178.176 1.564 RESID 39 (D): CA 57.754 57.754 57.096 0.658 RESID 39 (D): CB 40.895 40.895 40.465 0.430 RESID 40 (E): N 116.783 116.783 118.053 -1.270 RESID 40 (E): HA 3.969 3.969 3.975 -0.006 RESID 40 (E): C 178.947 178.947 178.158 0.789 RESID 40 (E): CA 59.212 59.212 59.020 0.192 RESID 40 (E): CB 30.282 30.282 28.933 1.349 RESID 41 (A): N 122.522 122.522 121.891 0.631 RESID 41 (A): HA 3.040 3.040 3.973 -0.933 RESID 41 (A): C 178.474 178.474 179.170 -0.696 RESID 41 (A): CA 54.115 54.115 54.617 -0.502 RESID 41 (A): CB 18.548 18.548 18.402 0.146 RESID 42 (H): N 118.486 118.486 118.008 0.478 RESID 42 (H): HA 3.850 3.850 4.235 -0.385 RESID 42 (H): C 177.400 177.400 177.386 0.014 RESID 42 (H): CA 60.187 60.187 58.782 1.405 RESID 42 (H): CB 29.999 29.999 29.780 0.219 RESID 43 (K): N 118.483 118.483 118.966 -0.483 RESID 43 (K): HA 3.855 3.855 4.098 -0.243 RESID 43 (K): CA 60.084 60.084 57.682 2.402 RESID 43 (K): CB 32.696 32.696 32.159 0.537 RESID 44 (A): N 121.891 121.891 122.547 -0.656 RESID 44 (A): HA 3.967 3.967 3.972 -0.005 RESID 44 (A): C 180.412 180.412 178.923 1.489 RESID 44 (A): CA 54.705 54.705 54.787 -0.082 RESID 44 (A): CB 19.059 19.059 17.862 1.197 RESID 45 (W): N 119.065 119.065 120.263 -1.198 RESID 45 (W): HA 3.434 3.434 4.276 -0.842 RESID 45 (W): C 176.748 176.748 177.507 -0.759 RESID 45 (W): CA 62.540 62.540 61.179 1.361 RESID 45 (W): CB 29.142 29.142 29.123 0.019 RESID 46 (K): N 119.011 119.011 118.778 0.233 RESID 46 (K): HA 2.943 2.943 3.290 -0.347 RESID 46 (K): C 178.523 178.523 178.203 0.320 RESID 46 (K): CA 59.287 59.287 57.837 1.450 RESID 46 (K): CB 32.537 32.537 31.383 1.154 RESID 47 (A): N 118.189 118.189 122.548 -4.359 RESID 47 (A): HA 3.960 3.960 3.990 -0.030 RESID 47 (A): C 180.604 180.604 179.833 0.771 RESID 47 (A): CA 54.203 54.203 55.081 -0.878 RESID 47 (A): CB 18.167 18.167 18.160 0.007 RESID 48 (K): N 116.778 116.778 118.180 -1.402 RESID 48 (K): HA 3.760 3.760 3.940 -0.180 RESID 48 (K): C 178.378 178.378 178.440 -0.062 RESID 48 (K): CA 55.937 55.937 57.989 -2.052 RESID 48 (K): CB 30.409 30.409 31.932 -1.523 RESID 49 (A): N 121.343 121.343 122.481 -1.138 RESID 49 (A): HA 3.760 3.760 4.096 -0.336 RESID 49 (A): C 180.075 180.075 180.424 -0.349 RESID 49 (A): CA 54.077 54.077 54.921 -0.844 RESID 49 (A): CB 17.622 17.622 18.190 -0.568 RESID 50 (Q): N 114.507 114.507 117.626 -3.119 RESID 50 (Q): HA 4.119 4.119 4.048 0.071 RESID 50 (Q): C 176.838 176.838 177.752 -0.914 RESID 50 (Q): CA 56.643 56.643 57.869 -1.226 RESID 50 (Q): CB 28.810 28.810 28.793 0.017 RESID 51 (A): N 121.078 121.078 122.187 -1.109 RESID 51 (A): HA 4.378 4.378 4.149 0.229 RESID 51 (A): C 178.394 178.394 178.147 0.247 RESID 51 (A): CA 52.823 52.823 53.920 -1.097 RESID 51 (A): CB 19.355 19.355 19.199 0.156 RESID 52 (T): N 111.735 111.735 111.261 0.474 RESID 52 (T): HA 4.443 4.443 4.350 0.093 RESID 52 (T): C 175.345 175.345 174.455 0.890 RESID 52 (T): CA 61.884 61.884 61.414 0.470 RESID 52 (T): CB 69.455 69.455 68.500 0.955 RESID 53 (V): N 120.702 120.702 123.898 -3.196 RESID 53 (V): HA 4.135 4.135 3.817 0.318 RESID 53 (V): C 176.425 176.425 176.960 -0.535 RESID 53 (V): CA 63.005 63.005 64.595 -1.590 RESID 53 (V): CB 32.723 32.723 32.235 0.488 RESID 54 (D): N 120.122 120.122 119.575 0.547 RESID 54 (D): HA 4.606 4.606 4.431 0.175 RESID 54 (D): C 176.471 176.471 176.336 0.135 RESID 54 (D): CA 54.740 54.740 55.972 -1.232 RESID 54 (D): CB 41.158 41.158 40.878 0.280 RESID 55 (N): N 117.542 117.542 118.435 -0.893 RESID 55 (N): HA 4.767 4.767 4.516 0.251 RESID 55 (N): C 175.457 175.457 175.168 0.289 RESID 55 (N): CA 53.082 53.082 53.220 -0.138 RESID 55 (N): CB 38.700 38.700 38.587 0.113 RESID 56 (A): N 122.962 122.962 128.519 -5.557 RESID 56 (A): HA 4.307 4.307 4.122 0.185 RESID 56 (A): C 178.144 178.144 178.193 -0.049 RESID 56 (A): CA 53.189 53.189 54.111 -0.922 RESID 56 (A): CB 19.270 19.270 19.237 0.033 RESID 57 (H): N 114.258 114.258 115.482 -1.224 RESID 57 (H): HA 4.718 4.718 4.622 0.096 RESID 57 (H): C 174.283 174.283 174.191 0.092 RESID 57 (H): CA 55.538 55.538 55.919 -0.381 RESID 57 (H): CB 29.348 29.348 30.169 -0.821 RESID 58 (A): N 122.364 122.364 122.934 -0.570 RESID 58 (A): HA 4.301 4.301 4.258 0.043 RESID 58 (A): C 176.549 176.549 177.065 -0.516 RESID 58 (A): CA 52.249 52.249 52.490 -0.242 RESID 58 (A): CB 19.898 19.898 18.894 1.004 RESID 59 (R): N 120.664 120.664 126.495 -5.831 RESID 59 (R): HA 4.577 4.577 4.434 0.143 RESID 59 (R): C 174.047 174.047 174.180 -0.133 RESID 59 (R): CA 53.959 53.959 54.504 -0.545 RESID 59 (R): CB 34.241 34.241 31.270 2.971 RESID 60 (Y): N 117.222 117.222 123.180 -5.958 RESID 60 (Y): HA 5.403 5.403 4.336 1.067 RESID 60 (Y): C 176.206 176.206 175.211 0.995 RESID 60 (Y): CA 57.256 57.256 59.323 -2.067 RESID 60 (Y): CB 42.214 42.214 38.357 3.857 RESID 61 (F): N 117.727 117.727 122.051 -4.324 RESID 61 (F): HA 5.294 5.294 5.173 0.121 RESID 61 (F): C 174.358 174.358 174.964 -0.606 RESID 61 (F): CA 57.123 57.123 56.512 0.611 RESID 61 (F): CB 45.819 45.819 42.676 3.143 RESID 62 (I): N 118.711 118.711 117.563 1.148 RESID 62 (I): HA 5.114 5.114 4.709 0.405 RESID 62 (I): C 174.937 174.937 174.882 0.055 RESID 62 (I): CA 60.625 60.625 60.266 0.359 RESID 62 (I): CB 41.174 41.174 41.847 -0.673 RESID 63 (I): N 125.236 125.236 122.938 2.298 RESID 63 (I): HA 4.732 4.732 4.341 0.391 RESID 63 (I): C 176.218 176.218 174.464 1.754 RESID 63 (I): CA 59.821 59.821 59.936 -0.115 RESID 63 (I): CB 42.541 42.541 42.380 0.161 RESID 64 (H): N 127.707 127.707 123.773 3.934 RESID 64 (H): HA 4.553 4.553 4.304 0.249 RESID 64 (H): C 174.365 174.365 174.420 -0.055 RESID 64 (H): CA 53.539 53.539 55.061 -1.522 RESID 64 (H): CB 30.765 30.765 28.187 2.578 RESID 65 (A): N 131.873 131.873 127.671 4.202 RESID 65 (A): HA 4.555 4.555 4.363 0.192 RESID 65 (A): C 174.433 174.433 176.786 -2.353 RESID 65 (A): CA 50.374 50.374 52.285 -1.911 RESID 65 (A): CB 18.767 18.767 19.252 -0.485 RESID 66 (H): N 120.753 120.753 117.780 2.973 RESID 66 (H): HA 4.171 4.171 4.493 -0.322 RESID 66 (H): C 175.249 175.249 175.372 -0.123 RESID 66 (H): CA 57.499 57.499 58.705 -1.206 RESID 66 (H): CB 30.570 30.570 30.348 0.222 RESID 67 (K): N 117.601 117.601 120.384 -2.783 RESID 67 (K): HA 4.427 4.427 4.556 -0.129 RESID 67 (K): C 174.799 174.799 175.563 -0.764 RESID 67 (K): CA 55.068 55.068 55.041 0.027 RESID 67 (K): CB 34.784 34.784 32.348 2.436 RESID 68 (L): N 127.238 127.238 125.209 2.029 RESID 68 (L): HA 4.447 4.447 4.549 -0.102 RESID 68 (L): C 175.878 175.878 177.479 -1.601 RESID 68 (L): CA 54.463 54.463 53.675 0.788 RESID 68 (L): CB 41.572 41.572 42.476 -0.904 RESID 69 (L): N 123.968 123.968 122.004 1.964 RESID 69 (L): HA 4.515 4.515 4.605 -0.090 RESID 69 (L): C 176.630 176.630 175.900 0.730 RESID 69 (L): CA 55.204 55.204 54.117 1.087 RESID 69 (L): CB 42.232 42.232 42.232 0.000 RESID 70 (D): N 122.630 122.630 125.514 -2.884 RESID 70 (D): HA 5.237 5.237 4.890 0.347 RESID 70 (D): CA 49.989 49.989 51.211 -1.222 RESID 70 (D): CB 42.502 42.502 42.748 -0.246 RESID 71 (P): HA 4.307 4.307 4.396 -0.089 RESID 71 (P): C 177.095 177.095 177.652 -0.557 RESID 71 (P): CA 62.552 62.552 64.421 -1.869 RESID 71 (P): CB 30.961 30.961 32.111 -1.150 RESID 72 (S): N 114.226 114.226 112.847 1.379 RESID 72 (S): HA 4.455 4.455 4.271 0.184 RESID 72 (S): C 175.162 175.162 176.122 -0.960 RESID 72 (S): CA 60.232 60.232 60.503 -0.271 RESID 72 (S): CB 63.899 63.899 63.384 0.515 RESID 73 (E): N 121.971 121.971 119.321 2.650 RESID 73 (E): HA 4.408 4.408 4.269 0.139 RESID 73 (E): C 176.312 176.312 177.363 -1.051 RESID 73 (E): CA 56.613 56.613 56.521 0.092 RESID 73 (E): CB 30.879 30.879 30.118 0.761 N HA C CA CB H RESID 3 (D): -4.576 0.099 0.720 0.356 0.390 ----- RESID 4 (K): -6.546 -0.161 -0.426 1.175 1.765 ----- RESID 5 (Q): 0.298 -0.008 -0.788 -0.008 1.857 ----- RESID 6 (L): 5.581 0.400 0.336 -1.325 0.144 ----- RESID 7 (L): 2.519 -0.305 1.409 4.259 -0.645 ----- RESID 8 (H): 5.175 0.778 ----- 0.103 4.629 ----- RESID 9 (I): -0.460 1.274 ----- -2.685 3.719 ----- RESID 10 (V): 8.433 0.779 ----- 0.959 0.572 ----- RESID 11 (V): -4.126 0.911 ----- -1.498 1.393 ----- RESID 12 (G): -4.164 ----- ----- 1.178 ----- ----- RESID 13 (G): -3.446 ----- -0.480 0.647 ----- ----- RESID 14 (E): -1.896 -0.160 1.063 0.484 0.175 ----- RESID 15 (L): 1.119 0.162 1.942 0.528 -0.345 ----- RESID 16 (K): 2.899 0.096 ----- -1.245 1.605 ----- RESID 17 (D): 4.302 -0.154 ----- 0.530 -3.506 ----- RESID 18 (V): -1.831 0.488 -0.688 -3.940 2.736 ----- RESID 19 (A): 2.718 -0.216 1.487 0.928 0.614 ----- RESID 20 (G): 0.066 ----- -0.432 -0.299 ----- ----- RESID 21 (V): -3.868 0.061 -0.610 -0.446 0.550 ----- RESID 22 (E): 2.977 0.231 ----- -0.503 3.655 ----- RESID 23 (F): -0.297 0.353 0.172 0.551 -0.031 ----- RESID 24 (R): -1.859 -0.070 0.927 0.426 -0.078 ----- RESID 25 (D): 2.377 0.028 0.761 -0.628 -0.711 ----- RESID 26 (L): 1.275 -0.390 1.763 1.335 0.192 ----- RESID 27 (S): 0.692 -0.027 0.666 1.575 -0.744 ----- RESID 28 (K): -0.435 0.137 2.217 -1.214 -0.384 ----- RESID 29 (V): 4.879 -0.232 ----- 3.374 0.707 ----- RESID 30 (E): -0.065 -0.222 ----- -0.156 0.884 ----- RESID 31 (F): -0.200 -0.072 ----- -2.400 -2.488 ----- RESID 32 (V): 6.277 -0.053 ----- -0.079 -0.249 ----- RESID 33 (G): 2.603 ----- ----- 1.196 ----- ----- RESID 34 (A): -0.864 0.273 ----- -2.030 0.551 ----- RESID 35 (Y): -3.802 0.086 ----- 1.087 1.913 ----- RESID 36 (P): ----- 0.211 -1.381 -0.022 -0.248 ----- RESID 37 (S): -1.975 0.103 -0.352 -0.005 1.742 ----- RESID 38 (Y): -2.687 -1.200 0.627 0.520 -1.014 ----- RESID 39 (D): -1.322 0.076 1.564 0.658 0.430 ----- RESID 40 (E): -1.270 -0.006 0.789 0.192 1.349 ----- RESID 41 (A): 0.631 -0.933 -0.696 -0.502 0.146 ----- RESID 42 (H): 0.478 -0.385 0.014 1.405 0.219 ----- RESID 43 (K): -0.483 -0.243 ----- 2.402 0.537 ----- RESID 44 (A): -0.656 -0.005 1.489 -0.082 1.197 ----- RESID 45 (W): -1.198 -0.842 -0.759 1.361 0.019 ----- RESID 46 (K): 0.233 -0.347 0.320 1.450 1.154 ----- RESID 47 (A): -4.359 -0.030 0.771 -0.878 0.007 ----- RESID 48 (K): -1.402 -0.180 -0.062 -2.052 -1.523 ----- RESID 49 (A): -1.138 -0.336 -0.349 -0.844 -0.568 ----- RESID 50 (Q): -3.119 0.071 -0.914 -1.226 0.017 ----- RESID 51 (A): -1.109 0.229 0.247 -1.097 0.156 ----- RESID 52 (T): 0.474 0.093 0.890 0.470 0.955 ----- RESID 53 (V): -3.196 0.318 -0.535 -1.590 0.488 ----- RESID 54 (D): 0.547 0.175 0.135 -1.232 0.280 ----- RESID 55 (N): -0.893 0.251 0.289 -0.138 0.113 ----- RESID 56 (A): -5.557 0.185 -0.049 -0.922 0.033 ----- RESID 57 (H): -1.224 0.096 0.092 -0.381 -0.821 ----- RESID 58 (A): -0.570 0.043 -0.516 -0.242 1.004 ----- RESID 59 (R): -5.831 0.143 -0.133 -0.545 2.971 ----- RESID 60 (Y): -5.958 1.067 0.995 -2.067 3.857 ----- RESID 61 (F): -4.324 0.121 -0.606 0.611 3.143 ----- RESID 62 (I): 1.148 0.405 0.055 0.359 -0.673 ----- RESID 63 (I): 2.298 0.391 1.754 -0.115 0.161 ----- RESID 64 (H): 3.934 0.249 -0.055 -1.522 2.578 ----- RESID 65 (A): 4.202 0.192 -2.353 -1.911 -0.485 ----- RESID 66 (H): 2.973 -0.322 -0.123 -1.206 0.222 ----- RESID 67 (K): -2.783 -0.129 -0.764 0.027 2.436 ----- RESID 68 (L): 2.029 -0.102 -1.601 0.788 -0.904 ----- RESID 69 (L): 1.964 -0.090 0.730 1.087 0.000 ----- RESID 70 (D): -2.884 0.347 ----- -1.222 -0.246 ----- RESID 71 (P): ----- -0.089 -0.557 -1.869 -1.150 ----- RESID 72 (S): 1.379 0.184 -0.960 -0.271 0.515 ----- RESID 73 (E): 2.650 0.139 -1.051 0.092 0.761 ----- DATA CS_STAT_INFO N RMS: 3.124 ppm Count: 69 Average Difference: 0.192 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 72 Average Difference: -0.051 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 55 Average Difference: -0.145 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 72 Average Difference: 0.110 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.528 ppm Count: 68 Average Difference: -0.555 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm