For BMRB entry 25856: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 119.981 1.655 RESID 5 (D): HA 4.581 4.581 4.608 -0.027 RESID 5 (D): C 175.317 175.317 176.274 -0.957 RESID 5 (D): CA 54.687 54.687 55.163 -0.476 RESID 5 (D): CB 41.260 41.260 41.024 0.236 RESID 5 (D): H 8.370 8.370 8.298 0.072 RESID 6 (V): N 116.054 116.054 118.398 -2.344 RESID 6 (V): HA 4.555 4.555 4.262 0.293 RESID 6 (V): C 174.969 174.969 175.242 -0.273 RESID 6 (V): CA 60.949 60.949 61.217 -0.268 RESID 6 (V): CB 35.032 35.032 34.969 0.063 RESID 6 (V): H 7.702 7.702 7.689 0.013 RESID 7 (I): N 123.240 123.240 126.302 -3.062 RESID 7 (I): HA 4.382 4.382 4.390 -0.008 RESID 7 (I): C 174.177 174.177 174.882 -0.705 RESID 7 (I): CA 60.100 60.100 60.364 -0.264 RESID 7 (I): CB 40.712 40.712 39.466 1.246 RESID 7 (I): H 8.748 8.748 9.209 -0.461 RESID 8 (E): N 124.266 124.266 127.781 -3.515 RESID 8 (E): HA 5.350 5.350 4.843 0.507 RESID 8 (E): C 175.592 175.592 175.445 0.147 RESID 8 (E): CA 54.724 54.724 55.848 -1.124 RESID 8 (E): CB 33.510 33.510 30.597 2.913 RESID 8 (E): H 8.236 8.236 8.727 -0.491 RESID 9 (L): N 125.462 125.462 125.631 -0.169 RESID 9 (L): HA 4.777 4.777 4.826 -0.049 RESID 9 (L): C 174.654 174.654 175.749 -1.095 RESID 9 (L): CA 53.872 53.872 53.394 0.478 RESID 9 (L): CB 47.173 47.173 46.798 0.375 RESID 9 (L): H 8.947 8.947 8.987 -0.040 RESID 10 (E): N 119.884 119.884 118.507 1.377 RESID 10 (E): HA 5.176 5.176 5.431 -0.255 RESID 10 (E): C 176.424 176.424 175.822 0.602 RESID 10 (E): CA 55.272 55.272 54.511 0.761 RESID 10 (E): CB 31.815 31.815 33.407 -1.591 RESID 10 (E): H 8.697 8.697 8.592 0.105 RESID 11 (G): N 107.302 107.302 106.559 0.743 RESID 11 (G): C 171.493 171.493 172.372 -0.879 RESID 11 (G): CA 45.682 45.682 45.341 0.341 RESID 11 (G): H 8.896 8.896 8.804 0.092 RESID 12 (T): N 115.723 115.723 116.699 -0.976 RESID 12 (T): HA 5.057 5.057 5.246 -0.189 RESID 12 (T): C 174.347 174.347 173.542 0.805 RESID 12 (T): CA 61.226 61.226 61.559 -0.333 RESID 12 (T): CB 71.245 71.245 71.099 0.146 RESID 12 (T): H 8.551 8.551 8.965 -0.414 RESID 13 (V): N 127.141 127.141 127.275 -0.134 RESID 13 (V): HA 3.800 3.800 4.334 -0.534 RESID 13 (V): C 175.760 175.760 174.441 1.319 RESID 13 (V): CA 64.518 64.518 61.110 3.408 RESID 13 (V): CB 31.555 31.555 32.870 -1.315 RESID 13 (V): H 9.135 9.135 8.827 0.308 RESID 14 (L): N 129.942 129.942 128.638 1.304 RESID 14 (L): HA 4.550 4.550 4.513 0.037 RESID 14 (L): C 176.277 176.277 177.031 -0.754 RESID 14 (L): CA 55.675 55.675 55.544 0.131 RESID 14 (L): CB 44.004 44.004 42.987 1.017 RESID 14 (L): H 9.536 9.536 8.397 1.139 RESID 15 (D): N 113.621 113.621 118.351 -4.730 RESID 15 (D): HA 4.978 4.978 4.998 -0.020 RESID 15 (D): C 174.864 174.864 174.792 0.072 RESID 15 (D): CA 53.317 53.317 53.250 0.067 RESID 15 (D): CB 44.770 44.770 44.147 0.623 RESID 15 (D): H 7.609 7.609 7.702 -0.093 RESID 16 (T): N 115.901 115.901 112.727 3.174 RESID 16 (T): HA 4.298 4.298 4.374 -0.076 RESID 16 (T): C 172.704 172.704 173.840 -1.136 RESID 16 (T): CA 60.251 60.251 61.539 -1.288 RESID 16 (T): CB 69.494 69.494 69.447 0.047 RESID 16 (T): H 8.841 8.841 8.240 0.601 RESID 17 (L): N 125.747 125.747 126.188 -0.441 RESID 17 (L): HA 4.683 4.683 4.719 -0.036 RESID 17 (L): C 174.509 174.509 174.694 -0.185 RESID 17 (L): CA 52.794 52.794 51.384 1.410 RESID 17 (L): CB 42.581 42.581 42.441 0.140 RESID 17 (L): H 7.913 7.913 7.542 0.371 RESID 18 (P): HA 4.324 4.324 4.412 -0.088 RESID 18 (P): C 175.973 175.973 176.721 -0.748 RESID 18 (P): CA 63.149 63.149 62.457 0.692 RESID 18 (P): CB 32.228 32.228 32.126 0.102 RESID 19 (N): N 115.147 115.147 119.493 -4.346 RESID 19 (N): HA 4.231 4.231 4.351 -0.120 RESID 19 (N): C 174.180 174.180 175.057 -0.877 RESID 19 (N): CA 54.099 54.099 53.303 0.796 RESID 19 (N): CB 36.910 36.910 37.957 -1.047 RESID 19 (N): H 8.598 8.598 8.712 -0.114 RESID 20 (A): N 116.191 116.191 114.338 1.853 RESID 20 (A): HA 3.801 3.801 3.967 -0.166 RESID 20 (A): C 174.990 174.990 176.236 -1.246 RESID 20 (A): CA 52.956 52.956 53.420 -0.464 RESID 20 (A): CB 16.543 16.543 18.279 -1.736 RESID 20 (A): H 8.335 8.335 8.564 -0.229 RESID 21 (M): N 113.560 113.560 117.280 -3.720 RESID 21 (M): HA 5.124 5.124 5.218 -0.094 RESID 21 (M): C 175.205 175.205 175.012 0.193 RESID 21 (M): CA 54.597 54.597 54.652 -0.055 RESID 21 (M): CB 35.150 35.150 34.360 0.790 RESID 21 (M): H 6.302 6.302 7.114 -0.812 RESID 22 (F): N 117.199 117.199 119.754 -2.555 RESID 22 (F): HA 4.918 4.918 4.738 0.180 RESID 22 (F): C 174.697 174.697 173.817 0.880 RESID 22 (F): CA 57.132 57.132 57.084 0.048 RESID 22 (F): CB 43.134 43.134 43.862 -0.728 RESID 22 (F): H 9.007 9.007 8.908 0.099 RESID 23 (K): N 122.934 122.934 124.548 -1.614 RESID 23 (K): HA 5.117 5.117 4.929 0.188 RESID 23 (K): C 175.853 175.853 174.676 1.177 RESID 23 (K): CA 55.596 55.596 55.652 -0.056 RESID 23 (K): CB 34.022 34.022 33.466 0.556 RESID 23 (K): H 8.340 8.340 8.605 -0.265 RESID 24 (V): N 128.487 128.487 126.726 1.761 RESID 24 (V): HA 4.641 4.641 4.577 0.064 RESID 24 (V): C 173.199 173.199 174.371 -1.172 RESID 24 (V): CA 60.705 60.705 60.057 0.648 RESID 24 (V): CB 35.609 35.609 34.775 0.834 RESID 24 (V): H 9.123 9.123 8.831 0.292 RESID 25 (E): N 127.440 127.440 124.441 2.999 RESID 25 (E): HA 4.713 4.713 5.294 -0.581 RESID 25 (E): C 176.358 176.358 176.503 -0.145 RESID 25 (E): CA 54.907 54.907 54.305 0.602 RESID 25 (E): CB 31.639 31.639 31.658 -0.019 RESID 25 (E): H 9.017 9.017 8.892 0.125 RESID 26 (L): N 128.629 128.629 125.647 2.982 RESID 26 (L): HA 4.804 4.804 4.396 0.408 RESID 26 (L): C 179.339 179.339 179.019 0.320 RESID 26 (L): CA 54.822 54.822 56.134 -1.312 RESID 26 (L): CB 43.568 43.568 42.271 1.297 RESID 26 (L): H 9.101 9.101 9.105 -0.004 RESID 27 (E): N 119.613 119.613 121.311 -1.698 RESID 27 (E): HA 4.162 4.162 4.000 0.162 RESID 27 (E): C 175.724 175.724 177.974 -2.250 RESID 27 (E): CA 58.389 58.389 59.334 -0.945 RESID 27 (E): CB 29.682 29.682 29.143 0.538 RESID 27 (E): H 8.794 8.794 8.468 0.326 RESID 28 (N): N 114.625 114.625 115.507 -0.882 RESID 28 (N): HA 4.611 4.611 4.724 -0.113 RESID 28 (N): C 176.299 176.299 176.035 0.264 RESID 28 (N): CA 52.481 52.481 53.097 -0.616 RESID 28 (N): CB 37.706 37.706 39.195 -1.489 RESID 28 (N): H 7.183 7.183 8.008 -0.825 RESID 29 (G): N 107.903 107.903 107.035 0.868 RESID 29 (G): C 174.243 174.243 173.356 0.887 RESID 29 (G): CA 45.307 45.307 45.295 0.012 RESID 29 (G): H 6.899 6.899 8.113 -1.214 RESID 30 (H): N 118.953 118.953 118.697 0.256 RESID 30 (H): HA 4.664 4.664 4.768 -0.104 RESID 30 (H): C 173.476 173.476 173.921 -0.445 RESID 30 (H): CA 55.947 55.947 54.761 1.186 RESID 30 (H): CB 30.161 30.161 31.336 -1.175 RESID 30 (H): H 7.739 7.739 8.041 -0.302 RESID 31 (E): N 123.512 123.512 122.730 0.782 RESID 31 (E): HA 5.241 5.241 4.824 0.417 RESID 31 (E): C 176.181 176.181 174.975 1.206 RESID 31 (E): CA 55.088 55.088 55.110 -0.022 RESID 31 (E): CB 31.883 31.883 30.046 1.837 RESID 31 (E): H 8.495 8.495 7.945 0.550 RESID 32 (I): N 117.654 117.654 116.299 1.355 RESID 32 (I): HA 4.714 4.714 5.034 -0.320 RESID 32 (I): C 174.438 174.438 173.935 0.503 RESID 32 (I): CA 59.190 59.190 59.421 -0.231 RESID 32 (I): CB 43.234 43.234 42.140 1.094 RESID 32 (I): H 9.005 9.005 8.893 0.112 RESID 33 (L): N 122.166 122.166 123.774 -1.608 RESID 33 (L): HA 5.217 5.217 5.108 0.109 RESID 33 (L): C 176.190 176.190 175.923 0.267 RESID 33 (L): CA 53.843 53.843 53.406 0.437 RESID 33 (L): CB 43.758 43.758 43.098 0.660 RESID 33 (L): H 7.713 7.713 8.903 -1.190 RESID 34 (A): N 125.096 125.096 126.306 -1.210 RESID 34 (A): HA 5.492 5.492 5.154 0.338 RESID 34 (A): C 175.700 175.700 175.942 -0.242 RESID 34 (A): CA 50.257 50.257 49.765 0.492 RESID 34 (A): CB 23.151 23.151 22.478 0.673 RESID 34 (A): H 9.442 9.442 9.129 0.313 RESID 35 (H): N 117.670 117.670 118.156 -0.486 RESID 35 (H): HA 5.508 5.508 5.649 -0.141 RESID 35 (H): C 174.787 174.787 175.535 -0.748 RESID 35 (H): CA 54.429 54.429 54.719 -0.290 RESID 35 (H): CB 33.178 33.178 33.043 0.135 RESID 35 (H): H 7.751 7.751 8.398 -0.647 RESID 36 (V): N 119.236 119.236 120.367 -1.131 RESID 36 (V): HA 4.402 4.402 4.366 0.036 RESID 36 (V): C 175.551 175.551 175.815 -0.264 RESID 36 (V): CA 62.333 62.333 61.184 1.149 RESID 36 (V): CB 33.389 33.389 32.512 0.877 RESID 36 (V): H 9.217 9.217 8.162 1.055 RESID 37 (S): N 119.884 119.884 118.543 1.341 RESID 37 (S): HA 4.425 4.425 4.472 -0.047 RESID 37 (S): C 175.003 175.003 176.163 -1.160 RESID 37 (S): CA 57.971 57.971 58.563 -0.592 RESID 37 (S): CB 64.761 64.761 64.738 0.023 RESID 37 (S): H 8.375 8.375 8.464 -0.089 RESID 38 (G): N 122.166 122.166 108.979 13.187 RESID 38 (G): C 175.253 175.253 175.888 -0.635 RESID 38 (G): CA 46.755 46.755 46.898 -0.143 RESID 38 (G): H 8.822 8.822 8.915 -0.093 RESID 39 (K): N 120.070 120.070 121.724 -1.654 RESID 39 (K): HA 4.057 4.057 4.194 -0.137 RESID 39 (K): C 177.734 177.734 178.447 -0.713 RESID 39 (K): CA 58.036 58.036 58.544 -0.508 RESID 39 (K): CB 32.988 32.988 32.598 0.390 RESID 39 (K): H 8.135 8.135 7.488 0.647 RESID 40 (I): N 117.925 117.925 118.982 -1.057 RESID 40 (I): HA 4.030 4.030 3.959 0.071 RESID 40 (I): C 176.736 176.736 177.101 -0.365 RESID 40 (I): CA 61.757 61.757 63.743 -1.986 RESID 40 (I): CB 37.802 37.802 38.041 -0.239 RESID 40 (I): H 7.416 7.416 7.863 -0.447 RESID 41 (R): N 122.141 122.141 119.765 2.376 RESID 41 (R): HA 4.106 4.106 4.197 -0.091 RESID 41 (R): C 177.543 177.543 177.667 -0.124 RESID 41 (R): CA 58.036 58.036 58.442 -0.406 RESID 41 (R): CB 30.110 30.110 30.603 -0.493 RESID 41 (R): H 7.912 7.912 7.571 0.341 RESID 42 (M): N 118.223 118.223 116.167 2.056 RESID 42 (M): HA 4.281 4.281 4.236 0.045 RESID 42 (M): C 175.862 175.862 176.934 -1.072 RESID 42 (M): CA 56.299 56.299 57.778 -1.479 RESID 42 (M): CB 32.465 32.465 33.416 -0.951 RESID 42 (M): H 8.090 8.090 7.915 0.175 RESID 43 (N): N 117.020 117.020 116.301 0.719 RESID 43 (N): HA 4.622 4.622 4.766 -0.144 RESID 43 (N): C 174.616 174.616 176.394 -1.778 RESID 43 (N): CA 53.276 53.276 52.213 1.063 RESID 43 (N): CB 38.831 38.831 39.819 -0.988 RESID 43 (N): H 7.843 7.843 7.858 -0.015 RESID 44 (Y): N 117.998 117.998 122.949 -4.951 RESID 44 (Y): HA 4.347 4.347 4.387 -0.040 RESID 44 (Y): C 175.211 175.211 176.146 -0.935 RESID 44 (Y): CA 58.652 58.652 58.521 0.131 RESID 44 (Y): CB 37.603 37.603 36.484 1.119 RESID 44 (Y): H 7.712 7.712 9.098 -1.386 RESID 45 (I): N 120.711 120.711 117.293 3.418 RESID 45 (I): HA 3.943 3.943 4.222 -0.279 RESID 45 (I): C 173.895 173.895 175.669 -1.774 RESID 45 (I): CA 61.254 61.254 60.406 0.848 RESID 45 (I): CB 38.574 38.574 36.309 2.265 RESID 45 (I): H 7.466 7.466 8.131 -0.665 RESID 46 (R): N 124.912 124.912 124.434 0.478 RESID 46 (R): HA 4.384 4.384 4.282 0.102 RESID 46 (R): C 174.759 174.759 175.743 -0.984 RESID 46 (R): CA 55.534 55.534 56.043 -0.509 RESID 46 (R): CB 30.762 30.762 31.262 -0.500 RESID 46 (R): H 8.077 8.077 8.000 0.077 RESID 47 (I): N 125.326 125.326 122.567 2.759 RESID 47 (I): HA 4.024 4.024 4.409 -0.385 RESID 47 (I): C 173.922 173.922 175.655 -1.733 RESID 47 (I): CA 60.862 60.862 58.793 2.069 RESID 47 (I): CB 37.726 37.726 37.897 -0.171 RESID 47 (I): H 7.966 7.966 8.379 -0.413 RESID 48 (L): N 128.989 128.989 129.655 -0.666 RESID 48 (L): HA 4.864 4.864 4.993 -0.129 RESID 48 (L): C 174.217 174.217 174.375 -0.158 RESID 48 (L): CA 51.715 51.715 51.217 0.498 RESID 48 (L): CB 43.523 43.523 45.024 -1.501 RESID 48 (L): H 8.765 8.765 9.406 -0.641 RESID 49 (P): HA 3.858 3.858 4.349 -0.491 RESID 49 (P): C 176.960 176.960 177.230 -0.270 RESID 49 (P): CA 63.941 63.941 64.310 -0.369 RESID 49 (P): CB 31.256 31.256 31.487 -0.231 RESID 50 (G): N 114.638 114.638 114.357 0.281 RESID 50 (G): C 174.448 174.448 174.469 -0.021 RESID 50 (G): CA 44.707 44.707 44.712 -0.005 RESID 50 (G): H 9.317 9.317 9.066 0.251 RESID 51 (D): N 121.882 121.882 122.481 -0.599 RESID 51 (D): HA 4.533 4.533 4.662 -0.129 RESID 51 (D): C 175.327 175.327 174.953 0.374 RESID 51 (D): CA 55.393 55.393 54.920 0.473 RESID 51 (D): CB 41.197 41.197 42.030 -0.833 RESID 51 (D): H 8.099 8.099 8.207 -0.108 RESID 52 (K): N 121.338 121.338 122.674 -1.336 RESID 52 (K): HA 5.087 5.087 5.182 -0.095 RESID 52 (K): C 176.315 176.315 175.441 0.874 RESID 52 (K): CA 54.652 54.652 55.528 -0.876 RESID 52 (K): CB 32.597 32.597 34.061 -1.464 RESID 52 (K): H 8.410 8.410 8.634 -0.224 RESID 53 (V): N 114.761 114.761 121.807 -7.046 RESID 53 (V): HA 5.250 5.250 4.777 0.473 RESID 53 (V): C 174.278 174.278 174.299 -0.021 RESID 53 (V): CA 57.980 57.980 59.288 -1.308 RESID 53 (V): CB 36.262 36.262 35.063 1.199 RESID 53 (V): H 8.693 8.693 9.242 -0.549 RESID 54 (T): N 117.231 117.231 120.130 -2.899 RESID 54 (T): HA 4.837 4.837 4.780 0.057 RESID 54 (T): C 173.923 173.923 173.190 0.733 RESID 54 (T): CA 62.448 62.448 62.770 -0.322 RESID 54 (T): CB 69.891 69.891 69.461 0.430 RESID 54 (T): H 8.296 8.296 8.927 -0.631 RESID 55 (V): N 124.203 124.203 127.906 -3.703 RESID 55 (V): HA 4.832 4.832 4.869 -0.037 RESID 55 (V): C 174.106 174.106 173.862 0.244 RESID 55 (V): CA 59.551 59.551 59.256 0.295 RESID 55 (V): CB 34.576 34.576 34.834 -0.258 RESID 55 (V): H 9.331 9.331 9.259 0.072 RESID 56 (E): N 123.984 123.984 128.376 -4.392 RESID 56 (E): HA 5.220 5.220 5.185 0.035 RESID 56 (E): C 176.645 176.645 175.319 1.326 RESID 56 (E): CA 54.402 54.402 54.637 -0.235 RESID 56 (E): CB 32.700 32.700 30.914 1.786 RESID 56 (E): H 9.143 9.143 9.134 0.009 RESID 57 (M): N 123.465 123.465 121.035 2.430 RESID 57 (M): HA 4.795 4.795 4.963 -0.168 RESID 57 (M): C 174.899 174.899 174.457 0.442 RESID 57 (M): CA 54.339 54.339 54.488 -0.149 RESID 57 (M): CB 36.252 36.252 37.022 -0.770 RESID 57 (M): H 9.173 9.173 9.112 0.061 RESID 58 (S): N 117.390 117.390 116.889 0.501 RESID 58 (S): HA 5.039 5.039 5.073 -0.034 RESID 58 (S): C 174.693 174.693 174.570 0.123 RESID 58 (S): CA 54.932 54.932 56.222 -1.290 RESID 58 (S): CB 64.587 64.587 62.703 1.884 RESID 58 (S): H 9.184 9.184 9.091 0.093 RESID 59 (P): HA 4.106 4.106 4.391 -0.285 RESID 59 (P): C 176.290 176.290 176.507 -0.217 RESID 59 (P): CA 63.853 63.853 65.355 -1.502 RESID 59 (P): CB 31.766 31.766 31.762 0.004 RESID 60 (Y): N 113.938 113.938 116.065 -2.127 RESID 60 (Y): HA 4.489 4.489 4.605 -0.116 RESID 60 (Y): C 175.439 175.439 174.648 0.791 RESID 60 (Y): CA 57.342 57.342 57.896 -0.554 RESID 60 (Y): CB 38.293 38.293 38.693 -0.400 RESID 60 (Y): H 7.307 7.307 7.974 -0.667 RESID 61 (D): N 118.283 118.283 118.321 -0.038 RESID 61 (D): HA 4.767 4.767 4.557 0.210 RESID 61 (D): C 174.996 174.996 176.665 -1.669 RESID 61 (D): CA 53.842 53.842 53.849 -0.007 RESID 61 (D): CB 41.422 41.422 43.643 -2.221 RESID 61 (D): H 7.418 7.418 7.768 -0.350 RESID 62 (L): N 124.044 124.044 118.015 6.029 RESID 62 (L): HA 4.487 4.487 3.963 0.524 RESID 62 (L): C 177.109 177.109 175.272 1.837 RESID 62 (L): CA 55.230 55.230 55.389 -0.160 RESID 62 (L): CB 40.930 40.930 41.248 -0.318 RESID 62 (L): H 8.743 8.743 8.410 0.333 RESID 63 (T): N 107.624 107.624 112.738 -5.114 RESID 63 (T): HA 4.608 4.608 4.746 -0.138 RESID 63 (T): C 174.873 174.873 173.766 1.107 RESID 63 (T): CA 62.686 62.686 61.929 0.757 RESID 63 (T): CB 70.393 70.393 70.393 0.000 RESID 63 (T): H 8.415 8.415 8.834 -0.419 RESID 64 (R): N 120.138 120.138 121.254 -1.116 RESID 64 (R): HA 5.619 5.619 5.642 -0.023 RESID 64 (R): C 174.858 174.858 175.485 -0.627 RESID 64 (R): CA 54.218 54.218 54.070 0.148 RESID 64 (R): CB 34.526 34.526 33.932 0.594 RESID 64 (R): H 7.200 7.200 8.870 -1.670 RESID 65 (G): N 106.034 106.034 109.117 -3.083 RESID 65 (G): C 171.075 171.075 171.984 -0.909 RESID 65 (G): CA 45.353 45.353 44.562 0.791 RESID 65 (G): H 8.618 8.618 9.002 -0.384 RESID 66 (R): N 118.635 118.635 119.196 -0.561 RESID 66 (R): HA 4.986 4.986 5.680 -0.694 RESID 66 (R): C 175.345 175.345 174.365 0.980 RESID 66 (R): CA 53.691 53.691 54.568 -0.877 RESID 66 (R): CB 33.411 33.411 33.488 -0.077 RESID 66 (R): H 8.621 8.621 8.224 0.397 RESID 67 (I): N 125.220 125.220 127.618 -2.398 RESID 67 (I): HA 4.402 4.402 5.050 -0.648 RESID 67 (I): C 176.084 176.084 176.202 -0.118 RESID 67 (I): CA 62.299 62.299 59.988 2.311 RESID 67 (I): CB 39.359 39.359 39.443 -0.084 RESID 67 (I): H 9.083 9.083 9.149 -0.066 RESID 68 (T): N 117.584 117.584 119.870 -2.286 RESID 68 (T): HA 4.435 4.435 4.551 -0.116 RESID 68 (T): C 174.406 174.406 174.366 0.040 RESID 68 (T): CA 61.164 61.164 62.181 -1.017 RESID 68 (T): CB 69.514 69.514 70.161 -0.647 RESID 68 (T): H 8.691 8.691 8.366 0.325 RESID 69 (Y): N 120.904 120.904 122.548 -1.644 RESID 69 (Y): HA 4.353 4.353 4.781 -0.428 RESID 69 (Y): C 172.657 172.657 173.243 -0.586 RESID 69 (Y): CA 58.734 58.734 57.427 1.307 RESID 69 (Y): CB 41.431 41.431 41.397 0.035 RESID 69 (Y): H 7.479 7.479 7.489 -0.010 RESID 70 (R): N 125.781 125.781 127.082 -1.301 RESID 70 (R): HA 4.691 4.691 4.283 0.408 RESID 70 (R): C 174.016 174.016 173.985 0.031 RESID 70 (R): CA 54.661 54.661 54.117 0.544 RESID 70 (R): CB 31.816 31.816 31.964 -0.148 RESID 70 (R): H 7.439 7.439 8.063 -0.624 RESID 71 (Y): N 124.942 124.942 126.236 -1.294 RESID 71 (Y): HA 4.251 4.251 3.968 0.283 RESID 71 (Y): C 175.278 175.278 174.423 0.855 RESID 71 (Y): CA 58.445 58.445 59.845 -1.400 RESID 71 (Y): CB 38.803 38.803 39.019 -0.216 RESID 71 (Y): H 8.478 8.478 8.548 -0.070 N HA C CA CB H RESID 6 (V): -2.344 0.293 -0.273 -0.268 0.063 0.013 RESID 7 (I): -3.062 -0.008 -0.705 -0.264 1.246 -0.461 RESID 8 (E): -3.515 0.507 0.147 -1.124 2.913 -0.491 RESID 9 (L): -0.169 -0.049 -1.095 0.478 0.375 -0.040 RESID 10 (E): 1.377 -0.255 0.602 0.761 -1.591 0.105 RESID 11 (G): 0.743 ----- -0.879 0.341 ----- 0.092 RESID 12 (T): -0.976 -0.189 0.805 -0.333 0.146 -0.414 RESID 13 (V): -0.134 -0.534 1.319 3.408 -1.315 0.308 RESID 14 (L): 1.304 0.037 -0.754 0.131 1.017 1.139 RESID 15 (D): -4.730 -0.020 0.072 0.067 0.623 -0.093 RESID 16 (T): 3.174 -0.076 -1.136 -1.288 0.047 0.601 RESID 17 (L): -0.441 -0.036 -0.185 1.410 0.140 0.371 RESID 18 (P): ----- -0.088 -0.748 0.692 0.102 ----- RESID 19 (N): -4.346 -0.120 -0.877 0.796 -1.047 -0.114 RESID 20 (A): 1.853 -0.166 -1.246 -0.464 -1.736 -0.229 RESID 21 (M): -3.720 -0.094 0.193 -0.055 0.790 -0.812 RESID 22 (F): -2.555 0.180 0.880 0.048 -0.728 0.099 RESID 23 (K): -1.614 0.188 1.177 -0.056 0.556 -0.265 RESID 24 (V): 1.761 0.064 -1.172 0.648 0.834 0.292 RESID 25 (E): 2.999 -0.581 -0.145 0.602 -0.019 0.125 RESID 26 (L): 2.982 0.408 0.320 -1.312 1.297 -0.004 RESID 27 (E): -1.698 0.162 -2.250 -0.945 0.538 0.326 RESID 28 (N): -0.882 -0.113 0.264 -0.616 -1.489 -0.825 RESID 29 (G): 0.868 ----- 0.887 0.012 ----- -1.214 RESID 30 (H): 0.256 -0.104 -0.445 1.186 -1.175 -0.302 RESID 31 (E): 0.782 0.417 1.206 -0.022 1.837 0.550 RESID 32 (I): 1.355 -0.320 0.503 -0.231 1.094 0.112 RESID 33 (L): -1.608 0.109 0.267 0.437 0.660 -1.190 RESID 34 (A): -1.210 0.338 -0.242 0.492 0.673 0.313 RESID 35 (H): -0.486 -0.141 -0.748 -0.290 0.135 -0.647 RESID 36 (V): -1.131 0.036 -0.264 1.149 0.877 1.055 RESID 37 (S): 1.341 -0.047 -1.160 -0.592 0.023 -0.089 RESID 38 (G): 13.187 ----- -0.635 -0.143 ----- -0.093 RESID 39 (K): -1.654 -0.137 -0.713 -0.508 0.390 0.647 RESID 40 (I): -1.057 0.071 -0.365 -1.986 -0.239 -0.447 RESID 41 (R): 2.376 -0.091 -0.124 -0.406 -0.493 0.341 RESID 42 (M): 2.056 0.045 -1.072 -1.479 -0.951 0.175 RESID 43 (N): 0.719 -0.144 -1.778 1.063 -0.988 -0.015 RESID 44 (Y): -4.951 -0.040 -0.935 0.131 1.119 -1.386 RESID 45 (I): 3.418 -0.279 -1.774 0.848 2.265 -0.665 RESID 46 (R): 0.478 0.102 -0.984 -0.509 -0.500 0.077 RESID 47 (I): 2.759 -0.385 -1.733 2.069 -0.171 -0.413 RESID 48 (L): -0.666 -0.129 -0.158 0.498 -1.501 -0.641 RESID 49 (P): ----- -0.491 -0.270 -0.369 -0.231 ----- RESID 50 (G): 0.281 ----- -0.021 -0.005 ----- 0.251 RESID 51 (D): -0.599 -0.129 0.374 0.473 -0.833 -0.108 RESID 52 (K): -1.336 -0.095 0.874 -0.876 -1.464 -0.224 RESID 53 (V): -7.046 0.473 -0.021 -1.308 1.199 -0.549 RESID 54 (T): -2.899 0.057 0.733 -0.322 0.430 -0.631 RESID 55 (V): -3.703 -0.037 0.244 0.295 -0.258 0.072 RESID 56 (E): -4.392 0.035 1.326 -0.235 1.786 0.009 RESID 57 (M): 2.430 -0.168 0.442 -0.149 -0.770 0.061 RESID 58 (S): 0.501 -0.034 0.123 -1.290 1.884 0.093 RESID 59 (P): ----- -0.285 -0.217 -1.502 0.004 ----- RESID 60 (Y): -2.127 -0.116 0.791 -0.554 -0.400 -0.667 RESID 61 (D): -0.038 0.210 -1.669 -0.007 -2.221 -0.350 RESID 62 (L): 6.029 0.524 1.837 -0.160 -0.318 0.333 RESID 63 (T): -5.114 -0.138 1.107 0.757 0.000 -0.419 RESID 64 (R): -1.116 -0.023 -0.627 0.148 0.594 -1.670 RESID 65 (G): -3.083 ----- -0.909 0.791 ----- -0.384 RESID 66 (R): -0.561 -0.694 0.980 -0.877 -0.077 0.397 RESID 67 (I): -2.398 -0.648 -0.118 2.311 -0.084 -0.066 RESID 68 (T): -2.286 -0.116 0.040 -1.017 -0.647 0.325 RESID 69 (Y): -1.644 -0.428 -0.586 1.307 0.035 -0.010 RESID 70 (R): -1.301 0.408 0.031 0.544 -0.148 -0.624 RESID 71 (Y): -1.294 0.283 0.855 -1.400 -0.216 -0.070 DATA CS_STAT_INFO N RMS: 2.999 ppm Count: 64 Average Difference: 0.425 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 72 Average Difference: -0.015 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 67 Average Difference: 0.173 +/- 0.878 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 67 Average Difference: -0.007 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 62 Average Difference: -0.070 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 64 Average Difference: 0.129 +/- 0.521 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 117.791 3.845 RESID 5 (D): HA 4.581 4.581 4.583 -0.002 RESID 5 (D): C 175.317 175.317 174.542 0.775 RESID 5 (D): CA 54.687 54.687 54.538 0.149 RESID 5 (D): CB 41.260 41.260 42.067 -0.807 RESID 5 (D): H 8.370 8.370 8.303 0.067 RESID 6 (V): N 116.054 116.054 119.728 -3.674 RESID 6 (V): HA 4.555 4.555 4.455 0.100 RESID 6 (V): C 174.969 174.969 174.489 0.480 RESID 6 (V): CA 60.949 60.949 61.426 -0.477 RESID 6 (V): CB 35.032 35.032 34.287 0.745 RESID 6 (V): H 7.702 7.702 7.732 -0.030 RESID 7 (I): N 123.240 123.240 125.167 -1.927 RESID 7 (I): HA 4.382 4.382 4.459 -0.077 RESID 7 (I): C 174.177 174.177 174.089 0.088 RESID 7 (I): CA 60.100 60.100 59.915 0.185 RESID 7 (I): CB 40.712 40.712 42.217 -1.505 RESID 7 (I): H 8.748 8.748 9.207 -0.459 RESID 8 (E): N 124.266 124.266 125.241 -0.975 RESID 8 (E): HA 5.350 5.350 5.295 0.055 RESID 8 (E): C 175.592 175.592 175.937 -0.345 RESID 8 (E): CA 54.724 54.724 55.250 -0.526 RESID 8 (E): CB 33.510 33.510 30.259 3.252 RESID 8 (E): H 8.236 8.236 8.517 -0.281 RESID 9 (L): N 125.462 125.462 125.136 0.326 RESID 9 (L): HA 4.777 4.777 4.700 0.077 RESID 9 (L): C 174.654 174.654 175.383 -0.729 RESID 9 (L): CA 53.872 53.872 53.285 0.587 RESID 9 (L): CB 47.173 47.173 46.143 1.030 RESID 9 (L): H 8.947 8.947 9.114 -0.167 RESID 10 (E): N 119.884 119.884 120.127 -0.243 RESID 10 (E): HA 5.176 5.176 5.306 -0.130 RESID 10 (E): C 176.424 176.424 175.496 0.928 RESID 10 (E): CA 55.272 55.272 55.115 0.156 RESID 10 (E): CB 31.815 31.815 33.401 -1.586 RESID 10 (E): H 8.697 8.697 9.229 -0.532 RESID 11 (G): N 107.302 107.302 111.130 -3.828 RESID 11 (G): C 171.493 171.493 172.730 -1.237 RESID 11 (G): CA 45.682 45.682 44.411 1.271 RESID 11 (G): H 8.896 8.896 8.074 0.822 RESID 12 (T): N 115.723 115.723 116.732 -1.009 RESID 12 (T): HA 5.057 5.057 5.032 0.025 RESID 12 (T): C 174.347 174.347 173.964 0.383 RESID 12 (T): CA 61.226 61.226 62.173 -0.947 RESID 12 (T): CB 71.245 71.245 70.403 0.842 RESID 12 (T): H 8.551 8.551 9.218 -0.667 RESID 13 (V): N 127.141 127.141 126.810 0.331 RESID 13 (V): HA 3.800 3.800 4.221 -0.421 RESID 13 (V): C 175.760 175.760 174.298 1.462 RESID 13 (V): CA 64.518 64.518 61.214 3.304 RESID 13 (V): CB 31.555 31.555 32.722 -1.167 RESID 13 (V): H 9.135 9.135 8.799 0.336 RESID 14 (L): N 129.942 129.942 130.133 -0.191 RESID 14 (L): HA 4.550 4.550 4.522 0.028 RESID 14 (L): C 176.277 176.277 176.763 -0.486 RESID 14 (L): CA 55.675 55.675 56.142 -0.467 RESID 14 (L): CB 44.004 44.004 42.944 1.060 RESID 14 (L): H 9.536 9.536 8.735 0.801 RESID 15 (D): N 113.621 113.621 119.764 -6.143 RESID 15 (D): HA 4.978 4.978 4.964 0.014 RESID 15 (D): C 174.864 174.864 174.966 -0.102 RESID 15 (D): CA 53.317 53.317 53.190 0.127 RESID 15 (D): CB 44.770 44.770 43.558 1.212 RESID 15 (D): H 7.609 7.609 7.992 -0.383 RESID 16 (T): N 115.901 115.901 114.205 1.696 RESID 16 (T): HA 4.298 4.298 4.453 -0.155 RESID 16 (T): C 172.704 172.704 174.084 -1.380 RESID 16 (T): CA 60.251 60.251 61.491 -1.240 RESID 16 (T): CB 69.494 69.494 68.804 0.690 RESID 16 (T): H 8.841 8.841 8.519 0.322 RESID 17 (L): N 125.747 125.747 126.570 -0.823 RESID 17 (L): HA 4.683 4.683 4.697 -0.014 RESID 17 (L): C 174.509 174.509 176.051 -1.542 RESID 17 (L): CA 52.794 52.794 51.868 0.926 RESID 17 (L): CB 42.581 42.581 41.799 0.782 RESID 17 (L): H 7.913 7.913 7.648 0.265 RESID 18 (P): HA 4.324 4.324 4.231 0.093 RESID 18 (P): C 175.973 175.973 176.619 -0.646 RESID 18 (P): CA 63.149 63.149 63.470 -0.321 RESID 18 (P): CB 32.228 32.228 32.016 0.212 RESID 19 (N): N 115.147 115.147 116.744 -1.597 RESID 19 (N): HA 4.231 4.231 4.342 -0.111 RESID 19 (N): C 174.180 174.180 174.851 -0.671 RESID 19 (N): CA 54.099 54.099 53.786 0.313 RESID 19 (N): CB 36.910 36.910 36.893 0.017 RESID 19 (N): H 8.598 8.598 8.855 -0.257 RESID 20 (A): N 116.191 116.191 113.874 2.317 RESID 20 (A): HA 3.801 3.801 3.646 0.155 RESID 20 (A): C 174.990 174.990 175.207 -0.217 RESID 20 (A): CA 52.956 52.956 52.977 -0.021 RESID 20 (A): CB 16.543 16.543 17.708 -1.165 RESID 20 (A): H 8.335 8.335 8.249 0.086 RESID 21 (M): N 113.560 113.560 116.649 -3.089 RESID 21 (M): HA 5.124 5.124 5.028 0.096 RESID 21 (M): C 175.205 175.205 174.371 0.834 RESID 21 (M): CA 54.597 54.597 54.221 0.376 RESID 21 (M): CB 35.150 35.150 35.911 -0.761 RESID 21 (M): H 6.302 6.302 7.005 -0.703 RESID 22 (F): N 117.199 117.199 119.198 -1.999 RESID 22 (F): HA 4.918 4.918 4.898 0.020 RESID 22 (F): C 174.697 174.697 173.849 0.848 RESID 22 (F): CA 57.132 57.132 57.177 -0.045 RESID 22 (F): CB 43.134 43.134 43.733 -0.600 RESID 22 (F): H 9.007 9.007 9.433 -0.426 RESID 23 (K): N 122.934 122.934 124.461 -1.527 RESID 23 (K): HA 5.117 5.117 5.250 -0.133 RESID 23 (K): C 175.853 175.853 175.021 0.832 RESID 23 (K): CA 55.596 55.596 55.317 0.279 RESID 23 (K): CB 34.022 34.022 33.749 0.272 RESID 23 (K): H 8.340 8.340 8.933 -0.593 RESID 24 (V): N 128.487 128.487 125.734 2.753 RESID 24 (V): HA 4.641 4.641 4.659 -0.018 RESID 24 (V): C 173.199 173.199 174.424 -1.225 RESID 24 (V): CA 60.705 60.705 59.983 0.722 RESID 24 (V): CB 35.609 35.609 34.683 0.926 RESID 24 (V): H 9.123 9.123 8.976 0.147 RESID 25 (E): N 127.440 127.440 125.110 2.330 RESID 25 (E): HA 4.713 4.713 5.296 -0.583 RESID 25 (E): C 176.358 176.358 175.140 1.218 RESID 25 (E): CA 54.907 54.907 54.097 0.810 RESID 25 (E): CB 31.639 31.639 32.253 -0.614 RESID 25 (E): H 9.017 9.017 9.011 0.006 RESID 26 (L): N 128.629 128.629 125.905 2.724 RESID 26 (L): HA 4.804 4.804 4.427 0.377 RESID 26 (L): C 179.339 179.339 178.249 1.090 RESID 26 (L): CA 54.822 54.822 54.158 0.664 RESID 26 (L): CB 43.568 43.568 42.946 0.622 RESID 26 (L): H 9.101 9.101 9.077 0.024 RESID 27 (E): N 119.613 119.613 120.236 -0.623 RESID 27 (E): HA 4.162 4.162 4.069 0.093 RESID 27 (E): C 175.724 175.724 177.234 -1.510 RESID 27 (E): CA 58.389 58.389 59.446 -1.056 RESID 27 (E): CB 29.682 29.682 29.423 0.259 RESID 27 (E): H 8.794 8.794 8.791 0.003 RESID 28 (N): N 114.625 114.625 116.952 -2.327 RESID 28 (N): HA 4.611 4.611 4.708 -0.097 RESID 28 (N): C 176.299 176.299 176.151 0.148 RESID 28 (N): CA 52.481 52.481 53.203 -0.722 RESID 28 (N): CB 37.706 37.706 38.541 -0.835 RESID 28 (N): H 7.183 7.183 7.907 -0.724 RESID 29 (G): N 107.903 107.903 108.099 -0.196 RESID 29 (G): C 174.243 174.243 173.505 0.738 RESID 29 (G): CA 45.307 45.307 45.472 -0.165 RESID 29 (G): H 6.899 6.899 8.139 -1.240 RESID 30 (H): N 118.953 118.953 120.187 -1.234 RESID 30 (H): HA 4.664 4.664 4.789 -0.125 RESID 30 (H): C 173.476 173.476 173.578 -0.102 RESID 30 (H): CA 55.947 55.947 55.487 0.460 RESID 30 (H): CB 30.161 30.161 31.793 -1.632 RESID 30 (H): H 7.739 7.739 7.957 -0.218 RESID 31 (E): N 123.512 123.512 125.110 -1.598 RESID 31 (E): HA 5.241 5.241 5.111 0.130 RESID 31 (E): C 176.181 176.181 175.548 0.633 RESID 31 (E): CA 55.088 55.088 54.914 0.174 RESID 31 (E): CB 31.883 31.883 30.793 1.090 RESID 31 (E): H 8.495 8.495 8.420 0.075 RESID 32 (I): N 117.654 117.654 116.955 0.699 RESID 32 (I): HA 4.714 4.714 4.690 0.024 RESID 32 (I): C 174.438 174.438 173.962 0.476 RESID 32 (I): CA 59.190 59.190 59.129 0.061 RESID 32 (I): CB 43.234 43.234 42.073 1.161 RESID 32 (I): H 9.005 9.005 9.218 -0.213 RESID 33 (L): N 122.166 122.166 121.789 0.377 RESID 33 (L): HA 5.217 5.217 5.302 -0.085 RESID 33 (L): C 176.190 176.190 175.753 0.437 RESID 33 (L): CA 53.843 53.843 53.493 0.349 RESID 33 (L): CB 43.758 43.758 43.381 0.377 RESID 33 (L): H 7.713 7.713 8.044 -0.331 RESID 34 (A): N 125.096 125.096 125.203 -0.107 RESID 34 (A): HA 5.492 5.492 5.339 0.153 RESID 34 (A): C 175.700 175.700 175.154 0.546 RESID 34 (A): CA 50.257 50.257 50.209 0.048 RESID 34 (A): CB 23.151 23.151 23.034 0.117 RESID 34 (A): H 9.442 9.442 9.215 0.227 RESID 35 (H): N 117.670 117.670 120.402 -2.732 RESID 35 (H): HA 5.508 5.508 5.606 -0.098 RESID 35 (H): C 174.787 174.787 175.013 -0.226 RESID 35 (H): CA 54.429 54.429 54.865 -0.436 RESID 35 (H): CB 33.178 33.178 34.208 -1.030 RESID 35 (H): H 7.751 7.751 8.761 -1.010 RESID 36 (V): N 119.236 119.236 121.661 -2.425 RESID 36 (V): HA 4.402 4.402 4.257 0.145 RESID 36 (V): C 175.551 175.551 175.998 -0.447 RESID 36 (V): CA 62.333 62.333 61.316 1.017 RESID 36 (V): CB 33.389 33.389 32.663 0.727 RESID 36 (V): H 9.217 9.217 7.881 1.336 RESID 37 (S): N 119.884 119.884 119.794 0.090 RESID 37 (S): HA 4.425 4.425 4.465 -0.040 RESID 37 (S): C 175.003 175.003 176.139 -1.136 RESID 37 (S): CA 57.971 57.971 58.513 -0.541 RESID 37 (S): CB 64.761 64.761 64.484 0.277 RESID 37 (S): H 8.375 8.375 8.472 -0.097 RESID 38 (G): N 122.166 122.166 108.569 13.597 RESID 38 (G): C 175.253 175.253 176.111 -0.858 RESID 38 (G): CA 46.755 46.755 46.671 0.084 RESID 38 (G): H 8.822 8.822 8.990 -0.168 RESID 39 (K): N 120.070 120.070 122.264 -2.194 RESID 39 (K): HA 4.057 4.057 4.046 0.011 RESID 39 (K): C 177.734 177.734 178.746 -1.012 RESID 39 (K): CA 58.036 58.036 59.386 -1.349 RESID 39 (K): CB 32.988 32.988 32.485 0.503 RESID 39 (K): H 8.135 8.135 7.477 0.658 RESID 40 (I): N 117.925 117.925 118.037 -0.112 RESID 40 (I): HA 4.030 4.030 4.435 -0.405 RESID 40 (I): C 176.736 176.736 177.778 -1.042 RESID 40 (I): CA 61.757 61.757 63.167 -1.410 RESID 40 (I): CB 37.802 37.802 38.091 -0.289 RESID 40 (I): H 7.416 7.416 7.807 -0.391 RESID 41 (R): N 122.141 122.141 121.315 0.826 RESID 41 (R): HA 4.106 4.106 4.238 -0.132 RESID 41 (R): C 177.543 177.543 177.906 -0.363 RESID 41 (R): CA 58.036 58.036 58.977 -0.941 RESID 41 (R): CB 30.110 30.110 30.331 -0.221 RESID 41 (R): H 7.912 7.912 7.761 0.151 RESID 42 (M): N 118.223 118.223 116.135 2.088 RESID 42 (M): HA 4.281 4.281 4.400 -0.119 RESID 42 (M): C 175.862 175.862 177.192 -1.330 RESID 42 (M): CA 56.299 56.299 56.912 -0.613 RESID 42 (M): CB 32.465 32.465 33.442 -0.977 RESID 42 (M): H 8.090 8.090 7.940 0.150 RESID 43 (N): N 117.020 117.020 117.985 -0.965 RESID 43 (N): HA 4.622 4.622 4.960 -0.338 RESID 43 (N): C 174.616 174.616 173.636 0.980 RESID 43 (N): CA 53.276 53.276 52.358 0.919 RESID 43 (N): CB 38.831 38.831 39.337 -0.506 RESID 43 (N): H 7.843 7.843 7.967 -0.124 RESID 44 (Y): N 117.998 117.998 126.983 -8.985 RESID 44 (Y): HA 4.347 4.347 4.627 -0.280 RESID 44 (Y): C 175.211 175.211 175.170 0.041 RESID 44 (Y): CA 58.652 58.652 58.928 -0.276 RESID 44 (Y): CB 37.603 37.603 37.544 0.060 RESID 44 (Y): H 7.712 7.712 8.779 -1.067 RESID 45 (I): N 120.711 120.711 128.544 -7.833 RESID 45 (I): HA 3.943 3.943 4.057 -0.114 RESID 45 (I): C 173.895 173.895 174.838 -0.943 RESID 45 (I): CA 61.254 61.254 60.136 1.118 RESID 45 (I): CB 38.574 38.574 38.955 -0.381 RESID 45 (I): H 7.466 7.466 7.704 -0.238 RESID 46 (R): N 124.912 124.912 127.552 -2.640 RESID 46 (R): HA 4.384 4.384 4.079 0.305 RESID 46 (R): C 174.759 174.759 175.084 -0.325 RESID 46 (R): CA 55.534 55.534 54.856 0.678 RESID 46 (R): CB 30.762 30.762 30.175 0.587 RESID 46 (R): H 8.077 8.077 8.434 -0.357 RESID 47 (I): N 125.326 125.326 126.422 -1.096 RESID 47 (I): HA 4.024 4.024 4.176 -0.152 RESID 47 (I): C 173.922 173.922 175.653 -1.731 RESID 47 (I): CA 60.862 60.862 58.536 2.326 RESID 47 (I): CB 37.726 37.726 38.016 -0.290 RESID 47 (I): H 7.966 7.966 8.474 -0.508 RESID 48 (L): N 128.989 128.989 128.623 0.366 RESID 48 (L): HA 4.864 4.864 4.880 -0.016 RESID 48 (L): C 174.217 174.217 174.652 -0.435 RESID 48 (L): CA 51.715 51.715 51.673 0.042 RESID 48 (L): CB 43.523 43.523 43.948 -0.425 RESID 48 (L): H 8.765 8.765 9.369 -0.604 RESID 49 (P): HA 3.858 3.858 4.482 -0.624 RESID 49 (P): C 176.960 176.960 177.745 -0.785 RESID 49 (P): CA 63.941 63.941 63.958 -0.017 RESID 49 (P): CB 31.256 31.256 31.560 -0.304 RESID 50 (G): N 114.638 114.638 114.603 0.035 RESID 50 (G): C 174.448 174.448 174.390 0.058 RESID 50 (G): CA 44.707 44.707 44.660 0.047 RESID 50 (G): H 9.317 9.317 9.017 0.300 RESID 51 (D): N 121.882 121.882 122.672 -0.790 RESID 51 (D): HA 4.533 4.533 4.664 -0.131 RESID 51 (D): C 175.327 175.327 174.977 0.350 RESID 51 (D): CA 55.393 55.393 54.952 0.441 RESID 51 (D): CB 41.197 41.197 42.413 -1.216 RESID 51 (D): H 8.099 8.099 8.272 -0.173 RESID 52 (K): N 121.338 121.338 121.903 -0.565 RESID 52 (K): HA 5.087 5.087 5.126 -0.039 RESID 52 (K): C 176.315 176.315 175.656 0.659 RESID 52 (K): CA 54.652 54.652 54.930 -0.278 RESID 52 (K): CB 32.597 32.597 34.162 -1.565 RESID 52 (K): H 8.410 8.410 8.297 0.113 RESID 53 (V): N 114.761 114.761 120.386 -5.625 RESID 53 (V): HA 5.250 5.250 4.690 0.560 RESID 53 (V): C 174.278 174.278 174.318 -0.040 RESID 53 (V): CA 57.980 57.980 59.147 -1.167 RESID 53 (V): CB 36.262 36.262 35.459 0.803 RESID 53 (V): H 8.693 8.693 8.238 0.455 RESID 54 (T): N 117.231 117.231 118.787 -1.556 RESID 54 (T): HA 4.837 4.837 4.822 0.015 RESID 54 (T): C 173.923 173.923 173.322 0.601 RESID 54 (T): CA 62.448 62.448 62.625 -0.177 RESID 54 (T): CB 69.891 69.891 69.663 0.228 RESID 54 (T): H 8.296 8.296 8.553 -0.257 RESID 55 (V): N 124.203 124.203 128.153 -3.950 RESID 55 (V): HA 4.832 4.832 5.304 -0.472 RESID 55 (V): C 174.106 174.106 173.956 0.150 RESID 55 (V): CA 59.551 59.551 59.085 0.466 RESID 55 (V): CB 34.576 34.576 34.811 -0.235 RESID 55 (V): H 9.331 9.331 9.306 0.025 RESID 56 (E): N 123.984 123.984 128.859 -4.875 RESID 56 (E): HA 5.220 5.220 5.225 -0.005 RESID 56 (E): C 176.645 176.645 175.198 1.447 RESID 56 (E): CA 54.402 54.402 54.388 0.014 RESID 56 (E): CB 32.700 32.700 30.369 2.331 RESID 56 (E): H 9.143 9.143 8.505 0.638 RESID 57 (M): N 123.465 123.465 120.643 2.822 RESID 57 (M): HA 4.795 4.795 4.897 -0.102 RESID 57 (M): C 174.899 174.899 174.314 0.585 RESID 57 (M): CA 54.339 54.339 54.907 -0.568 RESID 57 (M): CB 36.252 36.252 36.787 -0.535 RESID 57 (M): H 9.173 9.173 9.251 -0.078 RESID 58 (S): N 117.390 117.390 116.897 0.493 RESID 58 (S): HA 5.039 5.039 5.315 -0.276 RESID 58 (S): C 174.693 174.693 174.686 0.007 RESID 58 (S): CA 54.932 54.932 56.044 -1.112 RESID 58 (S): CB 64.587 64.587 63.770 0.817 RESID 58 (S): H 9.184 9.184 9.057 0.127 RESID 59 (P): HA 4.106 4.106 4.483 -0.377 RESID 59 (P): C 176.290 176.290 177.048 -0.758 RESID 59 (P): CA 63.853 63.853 64.683 -0.830 RESID 59 (P): CB 31.766 31.766 31.464 0.302 RESID 60 (Y): N 113.938 113.938 117.630 -3.692 RESID 60 (Y): HA 4.489 4.489 4.420 0.069 RESID 60 (Y): C 175.439 175.439 175.057 0.382 RESID 60 (Y): CA 57.342 57.342 59.127 -1.785 RESID 60 (Y): CB 38.293 38.293 38.756 -0.463 RESID 60 (Y): H 7.307 7.307 8.126 -0.819 RESID 61 (D): N 118.283 118.283 117.610 0.673 RESID 61 (D): HA 4.767 4.767 4.506 0.261 RESID 61 (D): C 174.996 174.996 176.763 -1.767 RESID 61 (D): CA 53.842 53.842 54.094 -0.252 RESID 61 (D): CB 41.422 41.422 43.670 -2.248 RESID 61 (D): H 7.418 7.418 7.797 -0.379 RESID 62 (L): N 124.044 124.044 119.012 5.032 RESID 62 (L): HA 4.487 4.487 3.959 0.528 RESID 62 (L): C 177.109 177.109 176.251 0.858 RESID 62 (L): CA 55.230 55.230 56.249 -1.019 RESID 62 (L): CB 40.930 40.930 41.172 -0.242 RESID 62 (L): H 8.743 8.743 8.333 0.410 RESID 63 (T): N 107.624 107.624 110.667 -3.043 RESID 63 (T): HA 4.608 4.608 4.293 0.315 RESID 63 (T): C 174.873 174.873 173.180 1.693 RESID 63 (T): CA 62.686 62.686 61.763 0.923 RESID 63 (T): CB 70.393 70.393 70.063 0.330 RESID 63 (T): H 8.415 8.415 8.738 -0.323 RESID 64 (R): N 120.138 120.138 120.849 -0.711 RESID 64 (R): HA 5.619 5.619 5.738 -0.119 RESID 64 (R): C 174.858 174.858 175.109 -0.251 RESID 64 (R): CA 54.218 54.218 53.975 0.243 RESID 64 (R): CB 34.526 34.526 33.798 0.728 RESID 64 (R): H 7.200 7.200 8.479 -1.279 RESID 65 (G): N 106.034 106.034 108.486 -2.452 RESID 65 (G): C 171.075 171.075 172.126 -1.051 RESID 65 (G): CA 45.353 45.353 44.945 0.408 RESID 65 (G): H 8.618 8.618 8.126 0.492 RESID 66 (R): N 118.635 118.635 118.664 -0.029 RESID 66 (R): HA 4.986 4.986 5.691 -0.705 RESID 66 (R): C 175.345 175.345 174.355 0.990 RESID 66 (R): CA 53.691 53.691 54.413 -0.722 RESID 66 (R): CB 33.411 33.411 35.090 -1.679 RESID 66 (R): H 8.621 8.621 8.101 0.520 RESID 67 (I): N 125.220 125.220 124.432 0.788 RESID 67 (I): HA 4.402 4.402 4.885 -0.483 RESID 67 (I): C 176.084 176.084 176.589 -0.505 RESID 67 (I): CA 62.299 62.299 60.049 2.250 RESID 67 (I): CB 39.359 39.359 38.441 0.918 RESID 67 (I): H 9.083 9.083 8.947 0.136 RESID 68 (T): N 117.584 117.584 121.037 -3.453 RESID 68 (T): HA 4.435 4.435 4.500 -0.065 RESID 68 (T): C 174.406 174.406 174.442 -0.036 RESID 68 (T): CA 61.164 61.164 62.574 -1.410 RESID 68 (T): CB 69.514 69.514 70.111 -0.597 RESID 68 (T): H 8.691 8.691 8.489 0.202 RESID 69 (Y): N 120.904 120.904 120.507 0.397 RESID 69 (Y): HA 4.353 4.353 4.638 -0.285 RESID 69 (Y): C 172.657 172.657 173.145 -0.488 RESID 69 (Y): CA 58.734 58.734 57.944 0.790 RESID 69 (Y): CB 41.431 41.431 42.178 -0.747 RESID 69 (Y): H 7.479 7.479 7.533 -0.054 RESID 70 (R): N 125.781 125.781 123.426 2.355 RESID 70 (R): HA 4.691 4.691 4.381 0.310 RESID 70 (R): C 174.016 174.016 173.386 0.630 RESID 70 (R): CA 54.661 54.661 54.960 -0.299 RESID 70 (R): CB 31.816 31.816 30.449 1.367 RESID 70 (R): H 7.439 7.439 7.844 -0.405 RESID 71 (Y): N 124.942 124.942 127.005 -2.063 RESID 71 (Y): HA 4.251 4.251 4.550 -0.299 RESID 71 (Y): C 175.278 175.278 174.307 0.971 RESID 71 (Y): CA 58.445 58.445 56.391 2.054 RESID 71 (Y): CB 38.803 38.803 41.533 -2.730 RESID 71 (Y): H 8.478 8.478 8.475 0.003 N HA C CA CB H RESID 6 (V): -3.674 0.100 0.480 -0.477 0.745 -0.030 RESID 7 (I): -1.927 -0.077 0.088 0.185 -1.505 -0.459 RESID 8 (E): -0.975 0.055 -0.345 -0.526 3.252 -0.281 RESID 9 (L): 0.326 0.077 -0.729 0.587 1.030 -0.167 RESID 10 (E): -0.243 -0.130 0.928 0.156 -1.586 -0.532 RESID 11 (G): -3.828 ----- -1.237 1.271 ----- 0.822 RESID 12 (T): -1.009 0.025 0.383 -0.947 0.842 -0.667 RESID 13 (V): 0.331 -0.421 1.462 3.304 -1.167 0.336 RESID 14 (L): -0.191 0.028 -0.486 -0.467 1.060 0.801 RESID 15 (D): -6.143 0.014 -0.102 0.127 1.212 -0.383 RESID 16 (T): 1.696 -0.155 -1.380 -1.240 0.690 0.322 RESID 17 (L): -0.823 -0.014 -1.542 0.926 0.782 0.265 RESID 18 (P): ----- 0.093 -0.646 -0.321 0.212 ----- RESID 19 (N): -1.597 -0.111 -0.671 0.313 0.017 -0.257 RESID 20 (A): 2.317 0.155 -0.217 -0.021 -1.165 0.086 RESID 21 (M): -3.089 0.096 0.834 0.376 -0.761 -0.703 RESID 22 (F): -1.999 0.020 0.848 -0.045 -0.600 -0.426 RESID 23 (K): -1.527 -0.133 0.832 0.279 0.272 -0.593 RESID 24 (V): 2.753 -0.018 -1.225 0.722 0.926 0.147 RESID 25 (E): 2.330 -0.583 1.218 0.810 -0.614 0.006 RESID 26 (L): 2.724 0.377 1.090 0.664 0.622 0.024 RESID 27 (E): -0.623 0.093 -1.510 -1.056 0.259 0.003 RESID 28 (N): -2.327 -0.097 0.148 -0.722 -0.835 -0.724 RESID 29 (G): -0.196 ----- 0.738 -0.165 ----- -1.240 RESID 30 (H): -1.234 -0.125 -0.102 0.460 -1.632 -0.218 RESID 31 (E): -1.598 0.130 0.633 0.174 1.090 0.075 RESID 32 (I): 0.699 0.024 0.476 0.061 1.161 -0.213 RESID 33 (L): 0.377 -0.085 0.437 0.349 0.377 -0.331 RESID 34 (A): -0.107 0.153 0.546 0.048 0.117 0.227 RESID 35 (H): -2.732 -0.098 -0.226 -0.436 -1.030 -1.010 RESID 36 (V): -2.425 0.145 -0.447 1.017 0.727 1.336 RESID 37 (S): 0.090 -0.040 -1.136 -0.541 0.277 -0.097 RESID 38 (G): 13.597 ----- -0.858 0.084 ----- -0.168 RESID 39 (K): -2.194 0.011 -1.012 -1.349 0.503 0.658 RESID 40 (I): -0.112 -0.405 -1.042 -1.410 -0.289 -0.391 RESID 41 (R): 0.826 -0.132 -0.363 -0.941 -0.221 0.151 RESID 42 (M): 2.088 -0.119 -1.330 -0.613 -0.977 0.150 RESID 43 (N): -0.965 -0.338 0.980 0.919 -0.506 -0.124 RESID 44 (Y): -8.985 -0.280 0.041 -0.276 0.060 -1.067 RESID 45 (I): -7.833 -0.114 -0.943 1.118 -0.381 -0.238 RESID 46 (R): -2.640 0.305 -0.325 0.678 0.587 -0.357 RESID 47 (I): -1.096 -0.152 -1.731 2.326 -0.290 -0.508 RESID 48 (L): 0.366 -0.016 -0.435 0.042 -0.425 -0.604 RESID 49 (P): ----- -0.624 -0.785 -0.017 -0.304 ----- RESID 50 (G): 0.035 ----- 0.058 0.047 ----- 0.300 RESID 51 (D): -0.790 -0.131 0.350 0.441 -1.216 -0.173 RESID 52 (K): -0.565 -0.039 0.659 -0.278 -1.565 0.113 RESID 53 (V): -5.625 0.560 -0.040 -1.167 0.803 0.455 RESID 54 (T): -1.556 0.015 0.601 -0.177 0.228 -0.257 RESID 55 (V): -3.950 -0.472 0.150 0.466 -0.235 0.025 RESID 56 (E): -4.875 -0.005 1.447 0.014 2.331 0.638 RESID 57 (M): 2.822 -0.102 0.585 -0.568 -0.535 -0.078 RESID 58 (S): 0.493 -0.276 0.007 -1.112 0.817 0.127 RESID 59 (P): ----- -0.377 -0.758 -0.830 0.302 ----- RESID 60 (Y): -3.692 0.069 0.382 -1.785 -0.463 -0.819 RESID 61 (D): 0.673 0.261 -1.767 -0.252 -2.248 -0.379 RESID 62 (L): 5.032 0.528 0.858 -1.019 -0.242 0.410 RESID 63 (T): -3.043 0.315 1.693 0.923 0.330 -0.323 RESID 64 (R): -0.711 -0.119 -0.251 0.243 0.728 -1.279 RESID 65 (G): -2.452 ----- -1.051 0.408 ----- 0.492 RESID 66 (R): -0.029 -0.705 0.990 -0.722 -1.679 0.520 RESID 67 (I): 0.788 -0.483 -0.505 2.250 0.918 0.136 RESID 68 (T): -3.453 -0.065 -0.036 -1.410 -0.597 0.202 RESID 69 (Y): 0.397 -0.285 -0.488 0.790 -0.747 -0.054 RESID 70 (R): 2.355 0.310 0.630 -0.299 1.367 -0.405 RESID 71 (Y): -2.063 -0.299 0.971 2.054 -2.730 0.003 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 64 Average Difference: 0.749 +/- 3.159 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 72 Average Difference: -0.000 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 67 Average Difference: 0.051 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 67 Average Difference: -0.054 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 62 Average Difference: 0.044 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 64 Average Difference: 0.104 +/- 0.493 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 126.588 -4.952 RESID 5 (D): HA 4.581 4.581 4.440 0.141 RESID 5 (D): C 175.317 175.317 175.186 0.131 RESID 5 (D): CA 54.687 54.687 55.583 -0.896 RESID 5 (D): CB 41.260 41.260 40.957 0.303 RESID 5 (D): H 8.370 8.370 8.293 0.077 RESID 6 (V): N 116.054 116.054 123.125 -7.071 RESID 6 (V): HA 4.555 4.555 4.315 0.240 RESID 6 (V): C 174.969 174.969 174.474 0.495 RESID 6 (V): CA 60.949 60.949 61.435 -0.486 RESID 6 (V): CB 35.032 35.032 35.879 -0.847 RESID 6 (V): H 7.702 7.702 8.015 -0.313 RESID 7 (I): N 123.240 123.240 124.923 -1.683 RESID 7 (I): HA 4.382 4.382 4.391 -0.009 RESID 7 (I): C 174.177 174.177 174.206 -0.029 RESID 7 (I): CA 60.100 60.100 60.286 -0.186 RESID 7 (I): CB 40.712 40.712 40.059 0.652 RESID 7 (I): H 8.748 8.748 9.185 -0.437 RESID 8 (E): N 124.266 124.266 127.151 -2.885 RESID 8 (E): HA 5.350 5.350 5.237 0.113 RESID 8 (E): C 175.592 175.592 175.334 0.258 RESID 8 (E): CA 54.724 54.724 54.637 0.087 RESID 8 (E): CB 33.510 33.510 29.833 3.677 RESID 8 (E): H 8.236 8.236 8.636 -0.400 RESID 9 (L): N 125.462 125.462 125.507 -0.045 RESID 9 (L): HA 4.777 4.777 4.767 0.010 RESID 9 (L): C 174.654 174.654 175.217 -0.563 RESID 9 (L): CA 53.872 53.872 53.447 0.425 RESID 9 (L): CB 47.173 47.173 45.862 1.311 RESID 9 (L): H 8.947 8.947 9.079 -0.132 RESID 10 (E): N 119.884 119.884 119.882 0.002 RESID 10 (E): HA 5.176 5.176 5.414 -0.238 RESID 10 (E): C 176.424 176.424 175.684 0.740 RESID 10 (E): CA 55.272 55.272 54.977 0.295 RESID 10 (E): CB 31.815 31.815 33.383 -1.568 RESID 10 (E): H 8.697 8.697 9.264 -0.567 RESID 11 (G): N 107.302 107.302 110.719 -3.417 RESID 11 (G): C 171.493 171.493 172.833 -1.340 RESID 11 (G): CA 45.682 45.682 44.657 1.025 RESID 11 (G): H 8.896 8.896 8.741 0.155 RESID 12 (T): N 115.723 115.723 116.567 -0.844 RESID 12 (T): HA 5.057 5.057 5.116 -0.059 RESID 12 (T): C 174.347 174.347 173.821 0.526 RESID 12 (T): CA 61.226 61.226 61.891 -0.665 RESID 12 (T): CB 71.245 71.245 70.500 0.745 RESID 12 (T): H 8.551 8.551 9.205 -0.654 RESID 13 (V): N 127.141 127.141 127.073 0.068 RESID 13 (V): HA 3.800 3.800 4.446 -0.646 RESID 13 (V): C 175.760 175.760 174.534 1.226 RESID 13 (V): CA 64.518 64.518 60.956 3.562 RESID 13 (V): CB 31.555 31.555 32.726 -1.171 RESID 13 (V): H 9.135 9.135 8.695 0.440 RESID 14 (L): N 129.942 129.942 130.039 -0.097 RESID 14 (L): HA 4.550 4.550 4.604 -0.054 RESID 14 (L): C 176.277 176.277 176.928 -0.651 RESID 14 (L): CA 55.675 55.675 56.396 -0.721 RESID 14 (L): CB 44.004 44.004 42.957 1.047 RESID 14 (L): H 9.536 9.536 9.169 0.367 RESID 15 (D): N 113.621 113.621 118.621 -5.000 RESID 15 (D): HA 4.978 4.978 5.043 -0.065 RESID 15 (D): C 174.864 174.864 174.990 -0.126 RESID 15 (D): CA 53.317 53.317 53.172 0.145 RESID 15 (D): CB 44.770 44.770 44.684 0.086 RESID 15 (D): H 7.609 7.609 7.818 -0.209 RESID 16 (T): N 115.901 115.901 113.108 2.793 RESID 16 (T): HA 4.298 4.298 4.588 -0.290 RESID 16 (T): C 172.704 172.704 173.947 -1.243 RESID 16 (T): CA 60.251 60.251 61.737 -1.486 RESID 16 (T): CB 69.494 69.494 69.352 0.142 RESID 16 (T): H 8.841 8.841 8.392 0.449 RESID 17 (L): N 125.747 125.747 125.777 -0.030 RESID 17 (L): HA 4.683 4.683 4.765 -0.082 RESID 17 (L): C 174.509 174.509 175.061 -0.552 RESID 17 (L): CA 52.794 52.794 51.359 1.435 RESID 17 (L): CB 42.581 42.581 42.491 0.090 RESID 17 (L): H 7.913 7.913 8.020 -0.107 RESID 18 (P): HA 4.324 4.324 4.223 0.101 RESID 18 (P): C 175.973 175.973 176.655 -0.682 RESID 18 (P): CA 63.149 63.149 63.246 -0.097 RESID 18 (P): CB 32.228 32.228 32.046 0.182 RESID 19 (N): N 115.147 115.147 118.744 -3.597 RESID 19 (N): HA 4.231 4.231 4.272 -0.041 RESID 19 (N): C 174.180 174.180 174.689 -0.509 RESID 19 (N): CA 54.099 54.099 53.536 0.563 RESID 19 (N): CB 36.910 36.910 37.808 -0.898 RESID 19 (N): H 8.598 8.598 8.769 -0.171 RESID 20 (A): N 116.191 116.191 113.838 2.353 RESID 20 (A): HA 3.801 3.801 3.513 0.288 RESID 20 (A): C 174.990 174.990 175.336 -0.346 RESID 20 (A): CA 52.956 52.956 52.943 0.013 RESID 20 (A): CB 16.543 16.543 17.397 -0.854 RESID 20 (A): H 8.335 8.335 7.936 0.399 RESID 21 (M): N 113.560 113.560 116.894 -3.334 RESID 21 (M): HA 5.124 5.124 4.956 0.168 RESID 21 (M): C 175.205 175.205 175.016 0.189 RESID 21 (M): CA 54.597 54.597 54.933 -0.336 RESID 21 (M): CB 35.150 35.150 34.274 0.876 RESID 21 (M): H 6.302 6.302 6.929 -0.627 RESID 22 (F): N 117.199 117.199 118.960 -1.761 RESID 22 (F): HA 4.918 4.918 4.938 -0.020 RESID 22 (F): C 174.697 174.697 174.129 0.568 RESID 22 (F): CA 57.132 57.132 57.068 0.064 RESID 22 (F): CB 43.134 43.134 43.715 -0.581 RESID 22 (F): H 9.007 9.007 9.301 -0.294 RESID 23 (K): N 122.934 122.934 124.188 -1.254 RESID 23 (K): HA 5.117 5.117 5.074 0.043 RESID 23 (K): C 175.853 175.853 175.101 0.752 RESID 23 (K): CA 55.596 55.596 55.624 -0.028 RESID 23 (K): CB 34.022 34.022 33.632 0.390 RESID 23 (K): H 8.340 8.340 8.914 -0.574 RESID 24 (V): N 128.487 128.487 126.060 2.427 RESID 24 (V): HA 4.641 4.641 4.828 -0.187 RESID 24 (V): C 173.199 173.199 174.432 -1.233 RESID 24 (V): CA 60.705 60.705 60.446 0.259 RESID 24 (V): CB 35.609 35.609 35.046 0.563 RESID 24 (V): H 9.123 9.123 8.965 0.158 RESID 25 (E): N 127.440 127.440 124.636 2.804 RESID 25 (E): HA 4.713 4.713 5.212 -0.499 RESID 25 (E): C 176.358 176.358 175.017 1.341 RESID 25 (E): CA 54.907 54.907 54.031 0.876 RESID 25 (E): CB 31.639 31.639 32.231 -0.592 RESID 25 (E): H 9.017 9.017 8.998 0.019 RESID 26 (L): N 128.629 128.629 125.916 2.713 RESID 26 (L): HA 4.804 4.804 4.404 0.400 RESID 26 (L): C 179.339 179.339 178.579 0.760 RESID 26 (L): CA 54.822 54.822 53.992 0.830 RESID 26 (L): CB 43.568 43.568 42.804 0.763 RESID 26 (L): H 9.101 9.101 8.853 0.248 RESID 27 (E): N 119.613 119.613 120.410 -0.797 RESID 27 (E): HA 4.162 4.162 4.066 0.096 RESID 27 (E): C 175.724 175.724 177.615 -1.891 RESID 27 (E): CA 58.389 58.389 59.718 -1.329 RESID 27 (E): CB 29.682 29.682 29.428 0.254 RESID 27 (E): H 8.794 8.794 8.967 -0.173 RESID 28 (N): N 114.625 114.625 116.218 -1.593 RESID 28 (N): HA 4.611 4.611 4.742 -0.131 RESID 28 (N): C 176.299 176.299 176.164 0.135 RESID 28 (N): CA 52.481 52.481 52.959 -0.478 RESID 28 (N): CB 37.706 37.706 38.674 -0.968 RESID 28 (N): H 7.183 7.183 8.016 -0.833 RESID 29 (G): N 107.903 107.903 106.906 0.997 RESID 29 (G): C 174.243 174.243 173.550 0.693 RESID 29 (G): CA 45.307 45.307 45.353 -0.046 RESID 29 (G): H 6.899 6.899 8.025 -1.126 RESID 30 (H): N 118.953 118.953 120.023 -1.070 RESID 30 (H): HA 4.664 4.664 4.721 -0.057 RESID 30 (H): C 173.476 173.476 173.617 -0.141 RESID 30 (H): CA 55.947 55.947 54.453 1.494 RESID 30 (H): CB 30.161 30.161 31.387 -1.226 RESID 30 (H): H 7.739 7.739 7.843 -0.104 RESID 31 (E): N 123.512 123.512 126.516 -3.004 RESID 31 (E): HA 5.241 5.241 5.004 0.237 RESID 31 (E): C 176.181 176.181 175.620 0.561 RESID 31 (E): CA 55.088 55.088 55.018 0.070 RESID 31 (E): CB 31.883 31.883 30.685 1.198 RESID 31 (E): H 8.495 8.495 8.629 -0.134 RESID 32 (I): N 117.654 117.654 117.341 0.313 RESID 32 (I): HA 4.714 4.714 4.823 -0.109 RESID 32 (I): C 174.438 174.438 174.017 0.421 RESID 32 (I): CA 59.190 59.190 59.256 -0.066 RESID 32 (I): CB 43.234 43.234 41.848 1.386 RESID 32 (I): H 9.005 9.005 9.244 -0.239 RESID 33 (L): N 122.166 122.166 122.796 -0.630 RESID 33 (L): HA 5.217 5.217 4.872 0.345 RESID 33 (L): C 176.190 176.190 175.815 0.375 RESID 33 (L): CA 53.843 53.843 53.817 0.026 RESID 33 (L): CB 43.758 43.758 42.838 0.920 RESID 33 (L): H 7.713 7.713 8.087 -0.374 RESID 34 (A): N 125.096 125.096 125.134 -0.038 RESID 34 (A): HA 5.492 5.492 5.287 0.205 RESID 34 (A): C 175.700 175.700 175.147 0.553 RESID 34 (A): CA 50.257 50.257 50.343 -0.086 RESID 34 (A): CB 23.151 23.151 23.125 0.026 RESID 34 (A): H 9.442 9.442 9.086 0.356 RESID 35 (H): N 117.670 117.670 120.063 -2.393 RESID 35 (H): HA 5.508 5.508 5.608 -0.100 RESID 35 (H): C 174.787 174.787 175.217 -0.430 RESID 35 (H): CA 54.429 54.429 54.703 -0.274 RESID 35 (H): CB 33.178 33.178 33.903 -0.725 RESID 35 (H): H 7.751 7.751 8.877 -1.126 RESID 36 (V): N 119.236 119.236 122.690 -3.454 RESID 36 (V): HA 4.402 4.402 4.429 -0.027 RESID 36 (V): C 175.551 175.551 176.045 -0.494 RESID 36 (V): CA 62.333 62.333 61.180 1.153 RESID 36 (V): CB 33.389 33.389 32.448 0.941 RESID 36 (V): H 9.217 9.217 8.003 1.214 RESID 37 (S): N 119.884 119.884 119.353 0.531 RESID 37 (S): HA 4.425 4.425 4.479 -0.054 RESID 37 (S): C 175.003 175.003 176.150 -1.147 RESID 37 (S): CA 57.971 57.971 58.642 -0.671 RESID 37 (S): CB 64.761 64.761 64.478 0.283 RESID 37 (S): H 8.375 8.375 8.949 -0.574 RESID 38 (G): N 122.166 122.166 108.824 13.342 RESID 38 (G): C 175.253 175.253 176.120 -0.867 RESID 38 (G): CA 46.755 46.755 46.737 0.018 RESID 38 (G): H 8.822 8.822 8.990 -0.168 RESID 39 (K): N 120.070 120.070 121.977 -1.907 RESID 39 (K): HA 4.057 4.057 4.086 -0.029 RESID 39 (K): C 177.734 177.734 178.570 -0.836 RESID 39 (K): CA 58.036 58.036 59.515 -1.479 RESID 39 (K): CB 32.988 32.988 32.479 0.509 RESID 39 (K): H 8.135 8.135 7.467 0.668 RESID 40 (I): N 117.925 117.925 119.005 -1.080 RESID 40 (I): HA 4.030 4.030 3.895 0.135 RESID 40 (I): C 176.736 176.736 177.480 -0.744 RESID 40 (I): CA 61.757 61.757 64.173 -2.416 RESID 40 (I): CB 37.802 37.802 38.025 -0.223 RESID 40 (I): H 7.416 7.416 7.669 -0.253 RESID 41 (R): N 122.141 122.141 120.689 1.452 RESID 41 (R): HA 4.106 4.106 4.014 0.092 RESID 41 (R): C 177.543 177.543 178.980 -1.437 RESID 41 (R): CA 58.036 58.036 60.378 -2.342 RESID 41 (R): CB 30.110 30.110 30.459 -0.349 RESID 41 (R): H 7.912 7.912 7.827 0.085 RESID 42 (M): N 118.223 118.223 116.775 1.448 RESID 42 (M): HA 4.281 4.281 4.281 0.000 RESID 42 (M): C 175.862 175.862 177.253 -1.391 RESID 42 (M): CA 56.299 56.299 58.182 -1.883 RESID 42 (M): CB 32.465 32.465 33.154 -0.689 RESID 42 (M): H 8.090 8.090 8.045 0.045 RESID 43 (N): N 117.020 117.020 116.340 0.680 RESID 43 (N): HA 4.622 4.622 4.845 -0.223 RESID 43 (N): C 174.616 174.616 175.238 -0.622 RESID 43 (N): CA 53.276 53.276 53.377 -0.101 RESID 43 (N): CB 38.831 38.831 39.958 -1.127 RESID 43 (N): H 7.843 7.843 7.704 0.139 RESID 44 (Y): N 117.998 117.998 121.021 -3.023 RESID 44 (Y): HA 4.347 4.347 4.378 -0.031 RESID 44 (Y): C 175.211 175.211 175.733 -0.522 RESID 44 (Y): CA 58.652 58.652 59.218 -0.566 RESID 44 (Y): CB 37.603 37.603 38.318 -0.715 RESID 44 (Y): H 7.712 7.712 8.832 -1.120 RESID 45 (I): N 120.711 120.711 117.906 2.805 RESID 45 (I): HA 3.943 3.943 4.044 -0.101 RESID 45 (I): C 173.895 173.895 175.354 -1.459 RESID 45 (I): CA 61.254 61.254 60.490 0.764 RESID 45 (I): CB 38.574 38.574 35.825 2.749 RESID 45 (I): H 7.466 7.466 7.790 -0.324 RESID 46 (R): N 124.912 124.912 124.184 0.728 RESID 46 (R): HA 4.384 4.384 4.251 0.133 RESID 46 (R): C 174.759 174.759 176.093 -1.334 RESID 46 (R): CA 55.534 55.534 54.776 0.758 RESID 46 (R): CB 30.762 30.762 30.621 0.141 RESID 46 (R): H 8.077 8.077 7.935 0.142 RESID 47 (I): N 125.326 125.326 124.422 0.904 RESID 47 (I): HA 4.024 4.024 3.998 0.026 RESID 47 (I): C 173.922 173.922 175.218 -1.296 RESID 47 (I): CA 60.862 60.862 60.326 0.536 RESID 47 (I): CB 37.726 37.726 37.412 0.314 RESID 47 (I): H 7.966 7.966 8.252 -0.286 RESID 48 (L): N 128.989 128.989 130.236 -1.247 RESID 48 (L): HA 4.864 4.864 4.854 0.010 RESID 48 (L): C 174.217 174.217 174.216 0.001 RESID 48 (L): CA 51.715 51.715 51.013 0.702 RESID 48 (L): CB 43.523 43.523 44.703 -1.180 RESID 48 (L): H 8.765 8.765 7.962 0.803 RESID 49 (P): HA 3.858 3.858 4.477 -0.619 RESID 49 (P): C 176.960 176.960 177.245 -0.285 RESID 49 (P): CA 63.941 63.941 63.906 0.035 RESID 49 (P): CB 31.256 31.256 31.692 -0.436 RESID 50 (G): N 114.638 114.638 113.741 0.897 RESID 50 (G): C 174.448 174.448 174.155 0.293 RESID 50 (G): CA 44.707 44.707 44.627 0.080 RESID 50 (G): H 9.317 9.317 8.973 0.344 RESID 51 (D): N 121.882 121.882 122.003 -0.121 RESID 51 (D): HA 4.533 4.533 4.688 -0.155 RESID 51 (D): C 175.327 175.327 174.678 0.649 RESID 51 (D): CA 55.393 55.393 53.813 1.580 RESID 51 (D): CB 41.197 41.197 42.795 -1.598 RESID 51 (D): H 8.099 8.099 7.709 0.390 RESID 52 (K): N 121.338 121.338 122.494 -1.156 RESID 52 (K): HA 5.087 5.087 5.172 -0.085 RESID 52 (K): C 176.315 176.315 175.535 0.780 RESID 52 (K): CA 54.652 54.652 54.911 -0.259 RESID 52 (K): CB 32.597 32.597 34.349 -1.752 RESID 52 (K): H 8.410 8.410 8.214 0.196 RESID 53 (V): N 114.761 114.761 121.323 -6.562 RESID 53 (V): HA 5.250 5.250 4.639 0.611 RESID 53 (V): C 174.278 174.278 174.184 0.094 RESID 53 (V): CA 57.980 57.980 59.113 -1.133 RESID 53 (V): CB 36.262 36.262 35.514 0.748 RESID 53 (V): H 8.693 8.693 9.182 -0.489 RESID 54 (T): N 117.231 117.231 119.071 -1.840 RESID 54 (T): HA 4.837 4.837 4.830 0.007 RESID 54 (T): C 173.923 173.923 173.540 0.383 RESID 54 (T): CA 62.448 62.448 62.752 -0.304 RESID 54 (T): CB 69.891 69.891 69.285 0.606 RESID 54 (T): H 8.296 8.296 8.609 -0.313 RESID 55 (V): N 124.203 124.203 127.664 -3.461 RESID 55 (V): HA 4.832 4.832 4.857 -0.025 RESID 55 (V): C 174.106 174.106 173.666 0.440 RESID 55 (V): CA 59.551 59.551 59.440 0.111 RESID 55 (V): CB 34.576 34.576 34.654 -0.078 RESID 55 (V): H 9.331 9.331 9.327 0.004 RESID 56 (E): N 123.984 123.984 129.637 -5.653 RESID 56 (E): HA 5.220 5.220 5.166 0.054 RESID 56 (E): C 176.645 176.645 175.809 0.836 RESID 56 (E): CA 54.402 54.402 55.453 -1.051 RESID 56 (E): CB 32.700 32.700 31.140 1.560 RESID 56 (E): H 9.143 9.143 9.133 0.010 RESID 57 (M): N 123.465 123.465 121.547 1.918 RESID 57 (M): HA 4.795 4.795 5.012 -0.217 RESID 57 (M): C 174.899 174.899 174.568 0.331 RESID 57 (M): CA 54.339 54.339 54.215 0.124 RESID 57 (M): CB 36.252 36.252 36.592 -0.340 RESID 57 (M): H 9.173 9.173 9.165 0.008 RESID 58 (S): N 117.390 117.390 118.391 -1.001 RESID 58 (S): HA 5.039 5.039 4.759 0.280 RESID 58 (S): C 174.693 174.693 174.550 0.143 RESID 58 (S): CA 54.932 54.932 56.592 -1.660 RESID 58 (S): CB 64.587 64.587 63.073 1.514 RESID 58 (S): H 9.184 9.184 9.012 0.172 RESID 59 (P): HA 4.106 4.106 4.359 -0.253 RESID 59 (P): C 176.290 176.290 176.424 -0.134 RESID 59 (P): CA 63.853 63.853 64.916 -1.063 RESID 59 (P): CB 31.766 31.766 31.748 0.018 RESID 60 (Y): N 113.938 113.938 115.764 -1.826 RESID 60 (Y): HA 4.489 4.489 4.654 -0.165 RESID 60 (Y): C 175.439 175.439 174.647 0.792 RESID 60 (Y): CA 57.342 57.342 57.484 -0.142 RESID 60 (Y): CB 38.293 38.293 38.820 -0.527 RESID 60 (Y): H 7.307 7.307 7.824 -0.517 RESID 61 (D): N 118.283 118.283 118.828 -0.545 RESID 61 (D): HA 4.767 4.767 4.522 0.245 RESID 61 (D): C 174.996 174.996 176.579 -1.583 RESID 61 (D): CA 53.842 53.842 54.398 -0.556 RESID 61 (D): CB 41.422 41.422 43.447 -2.026 RESID 61 (D): H 7.418 7.418 7.908 -0.490 RESID 62 (L): N 124.044 124.044 117.198 6.846 RESID 62 (L): HA 4.487 4.487 3.908 0.579 RESID 62 (L): C 177.109 177.109 176.066 1.043 RESID 62 (L): CA 55.230 55.230 55.931 -0.701 RESID 62 (L): CB 40.930 40.930 40.318 0.612 RESID 62 (L): H 8.743 8.743 8.311 0.432 RESID 63 (T): N 107.624 107.624 110.681 -3.057 RESID 63 (T): HA 4.608 4.608 4.284 0.324 RESID 63 (T): C 174.873 174.873 173.451 1.422 RESID 63 (T): CA 62.686 62.686 61.909 0.777 RESID 63 (T): CB 70.393 70.393 70.550 -0.158 RESID 63 (T): H 8.415 8.415 8.703 -0.288 RESID 64 (R): N 120.138 120.138 120.245 -0.107 RESID 64 (R): HA 5.619 5.619 5.718 -0.099 RESID 64 (R): C 174.858 174.858 175.032 -0.174 RESID 64 (R): CA 54.218 54.218 53.752 0.466 RESID 64 (R): CB 34.526 34.526 34.515 0.011 RESID 64 (R): H 7.200 7.200 8.553 -1.353 RESID 65 (G): N 106.034 106.034 106.740 -0.706 RESID 65 (G): C 171.075 171.075 172.047 -0.972 RESID 65 (G): CA 45.353 45.353 45.220 0.133 RESID 65 (G): H 8.618 8.618 8.056 0.562 RESID 66 (R): N 118.635 118.635 119.428 -0.793 RESID 66 (R): HA 4.986 4.986 5.625 -0.639 RESID 66 (R): C 175.345 175.345 174.395 0.950 RESID 66 (R): CA 53.691 53.691 54.322 -0.631 RESID 66 (R): CB 33.411 33.411 34.913 -1.502 RESID 66 (R): H 8.621 8.621 8.727 -0.106 RESID 67 (I): N 125.220 125.220 127.086 -1.866 RESID 67 (I): HA 4.402 4.402 4.904 -0.502 RESID 67 (I): C 176.084 176.084 176.142 -0.058 RESID 67 (I): CA 62.299 62.299 60.388 1.911 RESID 67 (I): CB 39.359 39.359 38.966 0.393 RESID 67 (I): H 9.083 9.083 9.119 -0.036 RESID 68 (T): N 117.584 117.584 119.685 -2.101 RESID 68 (T): HA 4.435 4.435 4.752 -0.317 RESID 68 (T): C 174.406 174.406 174.284 0.122 RESID 68 (T): CA 61.164 61.164 61.123 0.041 RESID 68 (T): CB 69.514 69.514 70.743 -1.230 RESID 68 (T): H 8.691 8.691 8.491 0.200 RESID 69 (Y): N 120.904 120.904 121.522 -0.618 RESID 69 (Y): HA 4.353 4.353 4.693 -0.340 RESID 69 (Y): C 172.657 172.657 173.061 -0.404 RESID 69 (Y): CA 58.734 58.734 58.272 0.462 RESID 69 (Y): CB 41.431 41.431 42.306 -0.875 RESID 69 (Y): H 7.479 7.479 7.570 -0.091 RESID 70 (R): N 125.781 125.781 123.614 2.167 RESID 70 (R): HA 4.691 4.691 4.453 0.238 RESID 70 (R): C 174.016 174.016 174.225 -0.209 RESID 70 (R): CA 54.661 54.661 55.133 -0.472 RESID 70 (R): CB 31.816 31.816 31.284 0.532 RESID 70 (R): H 7.439 7.439 7.933 -0.494 RESID 71 (Y): N 124.942 124.942 126.777 -1.835 RESID 71 (Y): HA 4.251 4.251 4.568 -0.317 RESID 71 (Y): C 175.278 175.278 174.151 1.127 RESID 71 (Y): CA 58.445 58.445 56.933 1.512 RESID 71 (Y): CB 38.803 38.803 41.487 -2.684 RESID 71 (Y): H 8.478 8.478 8.375 0.103 N HA C CA CB H RESID 6 (V): -7.071 0.240 0.495 -0.486 -0.847 -0.313 RESID 7 (I): -1.683 -0.009 -0.029 -0.186 0.652 -0.437 RESID 8 (E): -2.885 0.113 0.258 0.087 3.677 -0.400 RESID 9 (L): -0.045 0.010 -0.563 0.425 1.311 -0.132 RESID 10 (E): 0.002 -0.238 0.740 0.295 -1.568 -0.567 RESID 11 (G): -3.417 ----- -1.340 1.025 ----- 0.155 RESID 12 (T): -0.844 -0.059 0.526 -0.665 0.745 -0.654 RESID 13 (V): 0.068 -0.646 1.226 3.562 -1.171 0.440 RESID 14 (L): -0.097 -0.054 -0.651 -0.721 1.047 0.367 RESID 15 (D): -5.000 -0.065 -0.126 0.145 0.086 -0.209 RESID 16 (T): 2.793 -0.290 -1.243 -1.486 0.142 0.449 RESID 17 (L): -0.030 -0.082 -0.552 1.435 0.090 -0.107 RESID 18 (P): ----- 0.101 -0.682 -0.097 0.182 ----- RESID 19 (N): -3.597 -0.041 -0.509 0.563 -0.898 -0.171 RESID 20 (A): 2.353 0.288 -0.346 0.013 -0.854 0.399 RESID 21 (M): -3.334 0.168 0.189 -0.336 0.876 -0.627 RESID 22 (F): -1.761 -0.020 0.568 0.064 -0.581 -0.294 RESID 23 (K): -1.254 0.043 0.752 -0.028 0.390 -0.574 RESID 24 (V): 2.427 -0.187 -1.233 0.259 0.563 0.158 RESID 25 (E): 2.804 -0.499 1.341 0.876 -0.592 0.019 RESID 26 (L): 2.713 0.400 0.760 0.830 0.763 0.248 RESID 27 (E): -0.797 0.096 -1.891 -1.329 0.254 -0.173 RESID 28 (N): -1.593 -0.131 0.135 -0.478 -0.968 -0.833 RESID 29 (G): 0.997 ----- 0.693 -0.046 ----- -1.126 RESID 30 (H): -1.070 -0.057 -0.141 1.494 -1.226 -0.104 RESID 31 (E): -3.004 0.237 0.561 0.070 1.198 -0.134 RESID 32 (I): 0.313 -0.109 0.421 -0.066 1.386 -0.239 RESID 33 (L): -0.630 0.345 0.375 0.026 0.920 -0.374 RESID 34 (A): -0.038 0.205 0.553 -0.086 0.026 0.356 RESID 35 (H): -2.393 -0.100 -0.430 -0.274 -0.725 -1.126 RESID 36 (V): -3.454 -0.027 -0.494 1.153 0.941 1.214 RESID 37 (S): 0.531 -0.054 -1.147 -0.671 0.283 -0.574 RESID 38 (G): 13.342 ----- -0.867 0.018 ----- -0.168 RESID 39 (K): -1.907 -0.029 -0.836 -1.479 0.509 0.668 RESID 40 (I): -1.080 0.135 -0.744 -2.416 -0.223 -0.253 RESID 41 (R): 1.452 0.092 -1.437 -2.342 -0.349 0.085 RESID 42 (M): 1.448 0.000 -1.391 -1.883 -0.689 0.045 RESID 43 (N): 0.680 -0.223 -0.622 -0.101 -1.127 0.139 RESID 44 (Y): -3.023 -0.031 -0.522 -0.566 -0.715 -1.120 RESID 45 (I): 2.805 -0.101 -1.459 0.764 2.749 -0.324 RESID 46 (R): 0.728 0.133 -1.334 0.758 0.141 0.142 RESID 47 (I): 0.904 0.026 -1.296 0.536 0.314 -0.286 RESID 48 (L): -1.247 0.010 0.001 0.702 -1.180 0.803 RESID 49 (P): ----- -0.619 -0.285 0.035 -0.436 ----- RESID 50 (G): 0.897 ----- 0.293 0.080 ----- 0.344 RESID 51 (D): -0.121 -0.155 0.649 1.580 -1.598 0.390 RESID 52 (K): -1.156 -0.085 0.780 -0.259 -1.752 0.196 RESID 53 (V): -6.562 0.611 0.094 -1.133 0.748 -0.489 RESID 54 (T): -1.840 0.007 0.383 -0.304 0.606 -0.313 RESID 55 (V): -3.461 -0.025 0.440 0.111 -0.078 0.004 RESID 56 (E): -5.653 0.054 0.836 -1.051 1.560 0.010 RESID 57 (M): 1.918 -0.217 0.331 0.124 -0.340 0.008 RESID 58 (S): -1.001 0.280 0.143 -1.660 1.514 0.172 RESID 59 (P): ----- -0.253 -0.134 -1.063 0.018 ----- RESID 60 (Y): -1.826 -0.165 0.792 -0.142 -0.527 -0.517 RESID 61 (D): -0.545 0.245 -1.583 -0.556 -2.026 -0.490 RESID 62 (L): 6.846 0.579 1.043 -0.701 0.612 0.432 RESID 63 (T): -3.057 0.324 1.422 0.777 -0.158 -0.288 RESID 64 (R): -0.107 -0.099 -0.174 0.466 0.011 -1.353 RESID 65 (G): -0.706 ----- -0.972 0.133 ----- 0.562 RESID 66 (R): -0.793 -0.639 0.950 -0.631 -1.502 -0.106 RESID 67 (I): -1.866 -0.502 -0.058 1.911 0.393 -0.036 RESID 68 (T): -2.101 -0.317 0.122 0.041 -1.230 0.200 RESID 69 (Y): -0.618 -0.340 -0.404 0.462 -0.875 -0.091 RESID 70 (R): 2.167 0.238 -0.209 -0.472 0.532 -0.494 RESID 71 (Y): -1.835 -0.317 1.127 1.512 -2.684 0.103 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 64 Average Difference: 0.645 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 72 Average Difference: -0.036 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.808 ppm Count: 67 Average Difference: 0.098 +/- 0.808 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 67 Average Difference: 0.034 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 62 Average Difference: 0.022 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 64 Average Difference: 0.114 +/- 0.473 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 124.005 -2.369 RESID 5 (D): HA 4.581 4.581 4.719 -0.138 RESID 5 (D): C 175.317 175.317 175.427 -0.110 RESID 5 (D): CA 54.687 54.687 53.858 0.829 RESID 5 (D): CB 41.260 41.260 42.122 -0.862 RESID 5 (D): H 8.370 8.370 8.430 -0.060 RESID 6 (V): N 116.054 116.054 119.840 -3.786 RESID 6 (V): HA 4.555 4.555 4.268 0.287 RESID 6 (V): C 174.969 174.969 174.442 0.527 RESID 6 (V): CA 60.949 60.949 60.559 0.390 RESID 6 (V): CB 35.032 35.032 35.718 -0.686 RESID 6 (V): H 7.702 7.702 8.168 -0.466 RESID 7 (I): N 123.240 123.240 124.645 -1.405 RESID 7 (I): HA 4.382 4.382 4.325 0.057 RESID 7 (I): C 174.177 174.177 174.634 -0.457 RESID 7 (I): CA 60.100 60.100 60.354 -0.254 RESID 7 (I): CB 40.712 40.712 39.472 1.240 RESID 7 (I): H 8.748 8.748 9.100 -0.352 RESID 8 (E): N 124.266 124.266 128.231 -3.965 RESID 8 (E): HA 5.350 5.350 5.340 0.010 RESID 8 (E): C 175.592 175.592 174.962 0.630 RESID 8 (E): CA 54.724 54.724 54.259 0.465 RESID 8 (E): CB 33.510 33.510 30.617 2.893 RESID 8 (E): H 8.236 8.236 8.638 -0.402 RESID 9 (L): N 125.462 125.462 125.301 0.161 RESID 9 (L): HA 4.777 4.777 4.836 -0.059 RESID 9 (L): C 174.654 174.654 175.818 -1.164 RESID 9 (L): CA 53.872 53.872 53.316 0.557 RESID 9 (L): CB 47.173 47.173 45.957 1.216 RESID 9 (L): H 8.947 8.947 9.060 -0.113 RESID 10 (E): N 119.884 119.884 118.884 1.000 RESID 10 (E): HA 5.176 5.176 5.395 -0.219 RESID 10 (E): C 176.424 176.424 175.886 0.538 RESID 10 (E): CA 55.272 55.272 54.911 0.361 RESID 10 (E): CB 31.815 31.815 33.101 -1.286 RESID 10 (E): H 8.697 8.697 8.553 0.144 RESID 11 (G): N 107.302 107.302 108.558 -1.256 RESID 11 (G): C 171.493 171.493 172.511 -1.018 RESID 11 (G): CA 45.682 45.682 45.014 0.668 RESID 11 (G): H 8.896 8.896 8.794 0.102 RESID 12 (T): N 115.723 115.723 115.549 0.174 RESID 12 (T): HA 5.057 5.057 5.252 -0.195 RESID 12 (T): C 174.347 174.347 173.469 0.878 RESID 12 (T): CA 61.226 61.226 61.597 -0.371 RESID 12 (T): CB 71.245 71.245 71.582 -0.337 RESID 12 (T): H 8.551 8.551 8.752 -0.201 RESID 13 (V): N 127.141 127.141 127.816 -0.675 RESID 13 (V): HA 3.800 3.800 4.631 -0.831 RESID 13 (V): C 175.760 175.760 174.382 1.378 RESID 13 (V): CA 64.518 64.518 61.165 3.353 RESID 13 (V): CB 31.555 31.555 33.254 -1.699 RESID 13 (V): H 9.135 9.135 8.548 0.587 RESID 14 (L): N 129.942 129.942 130.157 -0.215 RESID 14 (L): HA 4.550 4.550 4.589 -0.039 RESID 14 (L): C 176.277 176.277 176.813 -0.536 RESID 14 (L): CA 55.675 55.675 56.055 -0.380 RESID 14 (L): CB 44.004 44.004 42.957 1.047 RESID 14 (L): H 9.536 9.536 8.780 0.756 RESID 15 (D): N 113.621 113.621 118.552 -4.931 RESID 15 (D): HA 4.978 4.978 4.966 0.012 RESID 15 (D): C 174.864 174.864 175.010 -0.146 RESID 15 (D): CA 53.317 53.317 53.053 0.264 RESID 15 (D): CB 44.770 44.770 44.052 0.718 RESID 15 (D): H 7.609 7.609 7.640 -0.031 RESID 16 (T): N 115.901 115.901 113.427 2.474 RESID 16 (T): HA 4.298 4.298 4.416 -0.118 RESID 16 (T): C 172.704 172.704 173.504 -0.800 RESID 16 (T): CA 60.251 60.251 61.898 -1.647 RESID 16 (T): CB 69.494 69.494 68.853 0.641 RESID 16 (T): H 8.841 8.841 8.317 0.524 RESID 17 (L): N 125.747 125.747 125.992 -0.245 RESID 17 (L): HA 4.683 4.683 4.763 -0.080 RESID 17 (L): C 174.509 174.509 175.375 -0.866 RESID 17 (L): CA 52.794 52.794 51.095 1.699 RESID 17 (L): CB 42.581 42.581 42.663 -0.082 RESID 17 (L): H 7.913 7.913 7.700 0.213 RESID 18 (P): HA 4.324 4.324 4.184 0.140 RESID 18 (P): C 175.973 175.973 176.944 -0.971 RESID 18 (P): CA 63.149 63.149 63.186 -0.037 RESID 18 (P): CB 32.228 32.228 32.024 0.204 RESID 19 (N): N 115.147 115.147 118.675 -3.528 RESID 19 (N): HA 4.231 4.231 4.231 0.000 RESID 19 (N): C 174.180 174.180 174.712 -0.532 RESID 19 (N): CA 54.099 54.099 53.469 0.630 RESID 19 (N): CB 36.910 36.910 38.133 -1.224 RESID 19 (N): H 8.598 8.598 8.768 -0.170 RESID 20 (A): N 116.191 116.191 115.115 1.076 RESID 20 (A): HA 3.801 3.801 3.540 0.261 RESID 20 (A): C 174.990 174.990 175.166 -0.176 RESID 20 (A): CA 52.956 52.956 52.888 0.068 RESID 20 (A): CB 16.543 16.543 17.413 -0.870 RESID 20 (A): H 8.335 8.335 8.035 0.300 RESID 21 (M): N 113.560 113.560 116.733 -3.173 RESID 21 (M): HA 5.124 5.124 4.931 0.193 RESID 21 (M): C 175.205 175.205 174.454 0.751 RESID 21 (M): CA 54.597 54.597 54.372 0.225 RESID 21 (M): CB 35.150 35.150 35.500 -0.350 RESID 21 (M): H 6.302 6.302 6.961 -0.659 RESID 22 (F): N 117.199 117.199 118.707 -1.508 RESID 22 (F): HA 4.918 4.918 4.795 0.123 RESID 22 (F): C 174.697 174.697 173.904 0.793 RESID 22 (F): CA 57.132 57.132 57.049 0.083 RESID 22 (F): CB 43.134 43.134 43.796 -0.662 RESID 22 (F): H 9.007 9.007 9.256 -0.249 RESID 23 (K): N 122.934 122.934 124.189 -1.255 RESID 23 (K): HA 5.117 5.117 4.882 0.235 RESID 23 (K): C 175.853 175.853 175.053 0.800 RESID 23 (K): CA 55.596 55.596 56.013 -0.417 RESID 23 (K): CB 34.022 34.022 33.319 0.703 RESID 23 (K): H 8.340 8.340 8.613 -0.273 RESID 24 (V): N 128.487 128.487 127.090 1.397 RESID 24 (V): HA 4.641 4.641 4.519 0.122 RESID 24 (V): C 173.199 173.199 174.094 -0.895 RESID 24 (V): CA 60.705 60.705 61.572 -0.867 RESID 24 (V): CB 35.609 35.609 34.292 1.317 RESID 24 (V): H 9.123 9.123 8.941 0.182 RESID 25 (E): N 127.440 127.440 126.766 0.674 RESID 25 (E): HA 4.713 4.713 5.075 -0.362 RESID 25 (E): C 176.358 176.358 175.782 0.576 RESID 25 (E): CA 54.907 54.907 54.460 0.447 RESID 25 (E): CB 31.639 31.639 32.602 -0.963 RESID 25 (E): H 9.017 9.017 9.169 -0.152 RESID 26 (L): N 128.629 128.629 126.824 1.805 RESID 26 (L): HA 4.804 4.804 4.373 0.431 RESID 26 (L): C 179.339 179.339 178.808 0.531 RESID 26 (L): CA 54.822 54.822 55.349 -0.527 RESID 26 (L): CB 43.568 43.568 42.761 0.807 RESID 26 (L): H 9.101 9.101 9.045 0.056 RESID 27 (E): N 119.613 119.613 121.189 -1.576 RESID 27 (E): HA 4.162 4.162 4.083 0.079 RESID 27 (E): C 175.724 175.724 177.413 -1.689 RESID 27 (E): CA 58.389 58.389 58.979 -0.590 RESID 27 (E): CB 29.682 29.682 29.093 0.589 RESID 27 (E): H 8.794 8.794 8.984 -0.190 RESID 28 (N): N 114.625 114.625 117.894 -3.269 RESID 28 (N): HA 4.611 4.611 4.678 -0.067 RESID 28 (N): C 176.299 176.299 176.063 0.236 RESID 28 (N): CA 52.481 52.481 53.133 -0.652 RESID 28 (N): CB 37.706 37.706 38.466 -0.760 RESID 28 (N): H 7.183 7.183 7.968 -0.785 RESID 29 (G): N 107.903 107.903 107.503 0.400 RESID 29 (G): C 174.243 174.243 173.471 0.772 RESID 29 (G): CA 45.307 45.307 45.415 -0.108 RESID 29 (G): H 6.899 6.899 7.775 -0.876 RESID 30 (H): N 118.953 118.953 120.367 -1.414 RESID 30 (H): HA 4.664 4.664 4.742 -0.078 RESID 30 (H): C 173.476 173.476 173.541 -0.065 RESID 30 (H): CA 55.947 55.947 55.221 0.726 RESID 30 (H): CB 30.161 30.161 30.918 -0.756 RESID 30 (H): H 7.739 7.739 8.131 -0.392 RESID 31 (E): N 123.512 123.512 125.487 -1.975 RESID 31 (E): HA 5.241 5.241 5.067 0.174 RESID 31 (E): C 176.181 176.181 175.538 0.643 RESID 31 (E): CA 55.088 55.088 55.078 0.010 RESID 31 (E): CB 31.883 31.883 31.081 0.802 RESID 31 (E): H 8.495 8.495 8.601 -0.106 RESID 32 (I): N 117.654 117.654 115.534 2.120 RESID 32 (I): HA 4.714 4.714 5.136 -0.422 RESID 32 (I): C 174.438 174.438 174.009 0.429 RESID 32 (I): CA 59.190 59.190 58.940 0.250 RESID 32 (I): CB 43.234 43.234 42.123 1.111 RESID 32 (I): H 9.005 9.005 9.016 -0.011 RESID 33 (L): N 122.166 122.166 122.866 -0.700 RESID 33 (L): HA 5.217 5.217 5.243 -0.026 RESID 33 (L): C 176.190 176.190 175.912 0.278 RESID 33 (L): CA 53.843 53.843 53.430 0.413 RESID 33 (L): CB 43.758 43.758 43.477 0.281 RESID 33 (L): H 7.713 7.713 8.149 -0.436 RESID 34 (A): N 125.096 125.096 125.687 -0.591 RESID 34 (A): HA 5.492 5.492 5.299 0.193 RESID 34 (A): C 175.700 175.700 175.344 0.356 RESID 34 (A): CA 50.257 50.257 50.176 0.081 RESID 34 (A): CB 23.151 23.151 22.897 0.254 RESID 34 (A): H 9.442 9.442 9.056 0.386 RESID 35 (H): N 117.670 117.670 122.474 -4.804 RESID 35 (H): HA 5.508 5.508 5.472 0.036 RESID 35 (H): C 174.787 174.787 175.369 -0.582 RESID 35 (H): CA 54.429 54.429 55.068 -0.639 RESID 35 (H): CB 33.178 33.178 33.259 -0.081 RESID 35 (H): H 7.751 7.751 8.475 -0.724 RESID 36 (V): N 119.236 119.236 121.180 -1.944 RESID 36 (V): HA 4.402 4.402 4.374 0.028 RESID 36 (V): C 175.551 175.551 175.882 -0.331 RESID 36 (V): CA 62.333 62.333 61.573 0.760 RESID 36 (V): CB 33.389 33.389 32.975 0.414 RESID 36 (V): H 9.217 9.217 8.068 1.149 RESID 37 (S): N 119.884 119.884 118.652 1.232 RESID 37 (S): HA 4.425 4.425 4.480 -0.055 RESID 37 (S): C 175.003 175.003 176.079 -1.076 RESID 37 (S): CA 57.971 57.971 58.345 -0.374 RESID 37 (S): CB 64.761 64.761 64.622 0.139 RESID 37 (S): H 8.375 8.375 8.168 0.207 RESID 38 (G): N 122.166 122.166 108.892 13.274 RESID 38 (G): C 175.253 175.253 176.052 -0.799 RESID 38 (G): CA 46.755 46.755 46.722 0.033 RESID 38 (G): H 8.822 8.822 8.961 -0.139 RESID 39 (K): N 120.070 120.070 121.365 -1.295 RESID 39 (K): HA 4.057 4.057 4.222 -0.165 RESID 39 (K): C 177.734 177.734 178.367 -0.633 RESID 39 (K): CA 58.036 58.036 58.478 -0.442 RESID 39 (K): CB 32.988 32.988 32.577 0.411 RESID 39 (K): H 8.135 8.135 7.506 0.629 RESID 40 (I): N 117.925 117.925 119.235 -1.310 RESID 40 (I): HA 4.030 4.030 3.892 0.138 RESID 40 (I): C 176.736 176.736 177.367 -0.631 RESID 40 (I): CA 61.757 61.757 63.394 -1.637 RESID 40 (I): CB 37.802 37.802 38.134 -0.332 RESID 40 (I): H 7.416 7.416 7.601 -0.185 RESID 41 (R): N 122.141 122.141 120.764 1.377 RESID 41 (R): HA 4.106 4.106 4.116 -0.010 RESID 41 (R): C 177.543 177.543 178.064 -0.521 RESID 41 (R): CA 58.036 58.036 58.640 -0.604 RESID 41 (R): CB 30.110 30.110 30.070 0.040 RESID 41 (R): H 7.912 7.912 7.968 -0.056 RESID 42 (M): N 118.223 118.223 115.868 2.355 RESID 42 (M): HA 4.281 4.281 4.358 -0.077 RESID 42 (M): C 175.862 175.862 177.239 -1.377 RESID 42 (M): CA 56.299 56.299 56.123 0.176 RESID 42 (M): CB 32.465 32.465 32.225 0.240 RESID 42 (M): H 8.090 8.090 7.934 0.156 RESID 43 (N): N 117.020 117.020 118.038 -1.018 RESID 43 (N): HA 4.622 4.622 4.607 0.015 RESID 43 (N): C 174.616 174.616 175.491 -0.875 RESID 43 (N): CA 53.276 53.276 53.229 0.047 RESID 43 (N): CB 38.831 38.831 40.651 -1.820 RESID 43 (N): H 7.843 7.843 7.532 0.311 RESID 44 (Y): N 117.998 117.998 117.389 0.609 RESID 44 (Y): HA 4.347 4.347 4.589 -0.242 RESID 44 (Y): C 175.211 175.211 176.915 -1.704 RESID 44 (Y): CA 58.652 58.652 58.702 -0.050 RESID 44 (Y): CB 37.603 37.603 37.908 -0.305 RESID 44 (Y): H 7.712 7.712 8.824 -1.112 RESID 45 (I): N 120.711 120.711 117.964 2.747 RESID 45 (I): HA 3.943 3.943 4.224 -0.281 RESID 45 (I): C 173.895 173.895 175.123 -1.228 RESID 45 (I): CA 61.254 61.254 60.368 0.886 RESID 45 (I): CB 38.574 38.574 35.977 2.596 RESID 45 (I): H 7.466 7.466 7.613 -0.147 RESID 46 (R): N 124.912 124.912 121.419 3.493 RESID 46 (R): HA 4.384 4.384 4.200 0.184 RESID 46 (R): C 174.759 174.759 176.389 -1.630 RESID 46 (R): CA 55.534 55.534 56.037 -0.503 RESID 46 (R): CB 30.762 30.762 30.900 -0.138 RESID 46 (R): H 8.077 8.077 7.750 0.327 RESID 47 (I): N 125.326 125.326 123.358 1.968 RESID 47 (I): HA 4.024 4.024 3.882 0.142 RESID 47 (I): C 173.922 173.922 175.041 -1.119 RESID 47 (I): CA 60.862 60.862 60.016 0.846 RESID 47 (I): CB 37.726 37.726 37.118 0.608 RESID 47 (I): H 7.966 7.966 8.097 -0.131 RESID 48 (L): N 128.989 128.989 127.820 1.169 RESID 48 (L): HA 4.864 4.864 4.800 0.064 RESID 48 (L): C 174.217 174.217 174.405 -0.188 RESID 48 (L): CA 51.715 51.715 51.056 0.659 RESID 48 (L): CB 43.523 43.523 44.368 -0.845 RESID 48 (L): H 8.765 8.765 8.180 0.585 RESID 49 (P): HA 3.858 3.858 4.177 -0.319 RESID 49 (P): C 176.960 176.960 177.617 -0.657 RESID 49 (P): CA 63.941 63.941 63.941 -0.000 RESID 49 (P): CB 31.256 31.256 31.822 -0.566 RESID 50 (G): N 114.638 114.638 113.947 0.691 RESID 50 (G): C 174.448 174.448 174.367 0.081 RESID 50 (G): CA 44.707 44.707 44.649 0.058 RESID 50 (G): H 9.317 9.317 9.128 0.189 RESID 51 (D): N 121.882 121.882 122.277 -0.395 RESID 51 (D): HA 4.533 4.533 4.780 -0.247 RESID 51 (D): C 175.327 175.327 174.450 0.877 RESID 51 (D): CA 55.393 55.393 52.880 2.513 RESID 51 (D): CB 41.197 41.197 42.506 -1.309 RESID 51 (D): H 8.099 8.099 7.675 0.424 RESID 52 (K): N 121.338 121.338 122.095 -0.757 RESID 52 (K): HA 5.087 5.087 5.043 0.044 RESID 52 (K): C 176.315 176.315 175.529 0.786 RESID 52 (K): CA 54.652 54.652 55.270 -0.618 RESID 52 (K): CB 32.597 32.597 33.817 -1.220 RESID 52 (K): H 8.410 8.410 8.303 0.107 RESID 53 (V): N 114.761 114.761 120.841 -6.080 RESID 53 (V): HA 5.250 5.250 4.634 0.616 RESID 53 (V): C 174.278 174.278 174.355 -0.077 RESID 53 (V): CA 57.980 57.980 59.147 -1.167 RESID 53 (V): CB 36.262 36.262 35.411 0.851 RESID 53 (V): H 8.693 8.693 9.033 -0.340 RESID 54 (T): N 117.231 117.231 118.762 -1.531 RESID 54 (T): HA 4.837 4.837 4.900 -0.063 RESID 54 (T): C 173.923 173.923 173.290 0.633 RESID 54 (T): CA 62.448 62.448 62.407 0.041 RESID 54 (T): CB 69.891 69.891 69.084 0.807 RESID 54 (T): H 8.296 8.296 8.722 -0.426 RESID 55 (V): N 124.203 124.203 126.968 -2.765 RESID 55 (V): HA 4.832 4.832 5.161 -0.329 RESID 55 (V): C 174.106 174.106 173.787 0.319 RESID 55 (V): CA 59.551 59.551 58.742 0.809 RESID 55 (V): CB 34.576 34.576 35.045 -0.469 RESID 55 (V): H 9.331 9.331 9.260 0.071 RESID 56 (E): N 123.984 123.984 127.585 -3.601 RESID 56 (E): HA 5.220 5.220 4.955 0.265 RESID 56 (E): C 176.645 176.645 175.377 1.268 RESID 56 (E): CA 54.402 54.402 54.756 -0.354 RESID 56 (E): CB 32.700 32.700 31.122 1.578 RESID 56 (E): H 9.143 9.143 8.786 0.357 RESID 57 (M): N 123.465 123.465 123.159 0.306 RESID 57 (M): HA 4.795 4.795 4.994 -0.199 RESID 57 (M): C 174.899 174.899 175.461 -0.562 RESID 57 (M): CA 54.339 54.339 53.887 0.452 RESID 57 (M): CB 36.252 36.252 37.610 -1.358 RESID 57 (M): H 9.173 9.173 9.217 -0.044 RESID 58 (S): N 117.390 117.390 117.654 -0.264 RESID 58 (S): HA 5.039 5.039 4.802 0.237 RESID 58 (S): C 174.693 174.693 174.285 0.408 RESID 58 (S): CA 54.932 54.932 56.951 -2.019 RESID 58 (S): CB 64.587 64.587 62.400 2.187 RESID 58 (S): H 9.184 9.184 8.626 0.558 RESID 59 (P): HA 4.106 4.106 4.356 -0.250 RESID 59 (P): C 176.290 176.290 176.861 -0.571 RESID 59 (P): CA 63.853 63.853 64.657 -0.804 RESID 59 (P): CB 31.766 31.766 31.846 -0.080 RESID 60 (Y): N 113.938 113.938 117.850 -3.912 RESID 60 (Y): HA 4.489 4.489 4.539 -0.050 RESID 60 (Y): C 175.439 175.439 175.948 -0.509 RESID 60 (Y): CA 57.342 57.342 58.590 -1.248 RESID 60 (Y): CB 38.293 38.293 39.336 -1.043 RESID 60 (Y): H 7.307 7.307 8.269 -0.962 RESID 61 (D): N 118.283 118.283 118.888 -0.605 RESID 61 (D): HA 4.767 4.767 4.505 0.262 RESID 61 (D): C 174.996 174.996 176.517 -1.521 RESID 61 (D): CA 53.842 53.842 54.288 -0.446 RESID 61 (D): CB 41.422 41.422 42.297 -0.875 RESID 61 (D): H 7.418 7.418 7.904 -0.486 RESID 62 (L): N 124.044 124.044 118.092 5.952 RESID 62 (L): HA 4.487 4.487 3.969 0.518 RESID 62 (L): C 177.109 177.109 176.448 0.661 RESID 62 (L): CA 55.230 55.230 55.877 -0.647 RESID 62 (L): CB 40.930 40.930 40.176 0.754 RESID 62 (L): H 8.743 8.743 8.119 0.624 RESID 63 (T): N 107.624 107.624 112.627 -5.003 RESID 63 (T): HA 4.608 4.608 4.367 0.241 RESID 63 (T): C 174.873 174.873 173.098 1.775 RESID 63 (T): CA 62.686 62.686 62.445 0.241 RESID 63 (T): CB 70.393 70.393 70.581 -0.188 RESID 63 (T): H 8.415 8.415 9.048 -0.633 RESID 64 (R): N 120.138 120.138 120.815 -0.677 RESID 64 (R): HA 5.619 5.619 5.403 0.216 RESID 64 (R): C 174.858 174.858 174.034 0.824 RESID 64 (R): CA 54.218 54.218 54.237 -0.020 RESID 64 (R): CB 34.526 34.526 34.147 0.379 RESID 64 (R): H 7.200 7.200 8.725 -1.524 RESID 65 (G): N 106.034 106.034 110.808 -4.774 RESID 65 (G): C 171.075 171.075 171.914 -0.839 RESID 65 (G): CA 45.353 45.353 45.079 0.274 RESID 65 (G): H 8.618 8.618 8.975 -0.357 RESID 66 (R): N 118.635 118.635 119.044 -0.409 RESID 66 (R): HA 4.986 4.986 5.349 -0.363 RESID 66 (R): C 175.345 175.345 174.462 0.883 RESID 66 (R): CA 53.691 53.691 54.807 -1.117 RESID 66 (R): CB 33.411 33.411 34.809 -1.398 RESID 66 (R): H 8.621 8.621 8.325 0.296 RESID 67 (I): N 125.220 125.220 125.672 -0.452 RESID 67 (I): HA 4.402 4.402 4.714 -0.312 RESID 67 (I): C 176.084 176.084 176.091 -0.007 RESID 67 (I): CA 62.299 62.299 60.965 1.335 RESID 67 (I): CB 39.359 39.359 38.165 1.194 RESID 67 (I): H 9.083 9.083 8.871 0.212 RESID 68 (T): N 117.584 117.584 122.155 -4.571 RESID 68 (T): HA 4.435 4.435 4.505 -0.070 RESID 68 (T): C 174.406 174.406 174.466 -0.060 RESID 68 (T): CA 61.164 61.164 61.713 -0.549 RESID 68 (T): CB 69.514 69.514 70.926 -1.412 RESID 68 (T): H 8.691 8.691 8.347 0.344 RESID 69 (Y): N 120.904 120.904 119.912 0.992 RESID 69 (Y): HA 4.353 4.353 4.663 -0.310 RESID 69 (Y): C 172.657 172.657 173.459 -0.802 RESID 69 (Y): CA 58.734 58.734 57.966 0.768 RESID 69 (Y): CB 41.431 41.431 41.832 -0.401 RESID 69 (Y): H 7.479 7.479 7.484 -0.005 RESID 70 (R): N 125.781 125.781 122.793 2.988 RESID 70 (R): HA 4.691 4.691 4.475 0.216 RESID 70 (R): C 174.016 174.016 173.357 0.659 RESID 70 (R): CA 54.661 54.661 54.676 -0.015 RESID 70 (R): CB 31.816 31.816 30.968 0.848 RESID 70 (R): H 7.439 7.439 7.759 -0.320 RESID 71 (Y): N 124.942 124.942 125.602 -0.660 RESID 71 (Y): HA 4.251 4.251 4.647 -0.396 RESID 71 (Y): C 175.278 175.278 174.586 0.692 RESID 71 (Y): CA 58.445 58.445 57.590 0.855 RESID 71 (Y): CB 38.803 38.803 41.155 -2.352 RESID 71 (Y): H 8.478 8.478 8.576 -0.098 N HA C CA CB H RESID 6 (V): -3.786 0.287 0.527 0.390 -0.686 -0.466 RESID 7 (I): -1.405 0.057 -0.457 -0.254 1.240 -0.352 RESID 8 (E): -3.965 0.010 0.630 0.465 2.893 -0.402 RESID 9 (L): 0.161 -0.059 -1.164 0.557 1.216 -0.113 RESID 10 (E): 1.000 -0.219 0.538 0.361 -1.286 0.144 RESID 11 (G): -1.256 ----- -1.018 0.668 ----- 0.102 RESID 12 (T): 0.174 -0.195 0.878 -0.371 -0.337 -0.201 RESID 13 (V): -0.675 -0.831 1.378 3.353 -1.699 0.587 RESID 14 (L): -0.215 -0.039 -0.536 -0.380 1.047 0.756 RESID 15 (D): -4.931 0.012 -0.146 0.264 0.718 -0.031 RESID 16 (T): 2.474 -0.118 -0.800 -1.647 0.641 0.524 RESID 17 (L): -0.245 -0.080 -0.866 1.699 -0.082 0.213 RESID 18 (P): ----- 0.140 -0.971 -0.037 0.204 ----- RESID 19 (N): -3.528 0.000 -0.532 0.630 -1.224 -0.170 RESID 20 (A): 1.076 0.261 -0.176 0.068 -0.870 0.300 RESID 21 (M): -3.173 0.193 0.751 0.225 -0.350 -0.659 RESID 22 (F): -1.508 0.123 0.793 0.083 -0.662 -0.249 RESID 23 (K): -1.255 0.235 0.800 -0.417 0.703 -0.273 RESID 24 (V): 1.397 0.122 -0.895 -0.867 1.317 0.182 RESID 25 (E): 0.674 -0.362 0.576 0.447 -0.963 -0.152 RESID 26 (L): 1.805 0.431 0.531 -0.527 0.807 0.056 RESID 27 (E): -1.576 0.079 -1.689 -0.590 0.589 -0.190 RESID 28 (N): -3.269 -0.067 0.236 -0.652 -0.760 -0.785 RESID 29 (G): 0.400 ----- 0.772 -0.108 ----- -0.876 RESID 30 (H): -1.414 -0.078 -0.065 0.726 -0.756 -0.392 RESID 31 (E): -1.975 0.174 0.643 0.010 0.802 -0.106 RESID 32 (I): 2.120 -0.422 0.429 0.250 1.111 -0.011 RESID 33 (L): -0.700 -0.026 0.278 0.413 0.281 -0.436 RESID 34 (A): -0.591 0.193 0.356 0.081 0.254 0.386 RESID 35 (H): -4.804 0.036 -0.582 -0.639 -0.081 -0.724 RESID 36 (V): -1.944 0.028 -0.331 0.760 0.414 1.149 RESID 37 (S): 1.232 -0.055 -1.076 -0.374 0.139 0.207 RESID 38 (G): 13.274 ----- -0.799 0.033 ----- -0.139 RESID 39 (K): -1.295 -0.165 -0.633 -0.442 0.411 0.629 RESID 40 (I): -1.310 0.138 -0.631 -1.637 -0.332 -0.185 RESID 41 (R): 1.377 -0.010 -0.521 -0.604 0.040 -0.056 RESID 42 (M): 2.355 -0.077 -1.377 0.176 0.240 0.156 RESID 43 (N): -1.018 0.015 -0.875 0.047 -1.820 0.311 RESID 44 (Y): 0.609 -0.242 -1.704 -0.050 -0.305 -1.112 RESID 45 (I): 2.747 -0.281 -1.228 0.886 2.596 -0.147 RESID 46 (R): 3.493 0.184 -1.630 -0.503 -0.138 0.327 RESID 47 (I): 1.968 0.142 -1.119 0.846 0.608 -0.131 RESID 48 (L): 1.169 0.064 -0.188 0.659 -0.845 0.585 RESID 49 (P): ----- -0.319 -0.657 -0.000 -0.566 ----- RESID 50 (G): 0.691 ----- 0.081 0.058 ----- 0.189 RESID 51 (D): -0.395 -0.247 0.877 2.513 -1.309 0.424 RESID 52 (K): -0.757 0.044 0.786 -0.618 -1.220 0.107 RESID 53 (V): -6.080 0.616 -0.077 -1.167 0.851 -0.340 RESID 54 (T): -1.531 -0.063 0.633 0.041 0.807 -0.426 RESID 55 (V): -2.765 -0.329 0.319 0.809 -0.469 0.071 RESID 56 (E): -3.601 0.265 1.268 -0.354 1.578 0.357 RESID 57 (M): 0.306 -0.199 -0.562 0.452 -1.358 -0.044 RESID 58 (S): -0.264 0.237 0.408 -2.019 2.187 0.558 RESID 59 (P): ----- -0.250 -0.571 -0.804 -0.080 ----- RESID 60 (Y): -3.912 -0.050 -0.509 -1.248 -1.043 -0.962 RESID 61 (D): -0.605 0.262 -1.521 -0.446 -0.875 -0.486 RESID 62 (L): 5.952 0.518 0.661 -0.647 0.754 0.624 RESID 63 (T): -5.003 0.241 1.775 0.241 -0.188 -0.633 RESID 64 (R): -0.677 0.216 0.824 -0.020 0.379 -1.524 RESID 65 (G): -4.774 ----- -0.839 0.274 ----- -0.357 RESID 66 (R): -0.409 -0.363 0.883 -1.117 -1.398 0.296 RESID 67 (I): -0.452 -0.312 -0.007 1.335 1.194 0.212 RESID 68 (T): -4.571 -0.070 -0.060 -0.549 -1.412 0.344 RESID 69 (Y): 0.992 -0.310 -0.802 0.768 -0.401 -0.005 RESID 70 (R): 2.988 0.216 0.659 -0.015 0.848 -0.320 RESID 71 (Y): -0.660 -0.396 0.692 0.855 -2.352 -0.098 DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 64 Average Difference: 0.535 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 72 Average Difference: -0.044 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 67 Average Difference: 0.116 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 67 Average Difference: -0.047 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 62 Average Difference: -0.002 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 64 Average Difference: 0.060 +/- 0.475 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 115.966 5.670 RESID 5 (D): HA 4.581 4.581 4.215 0.366 RESID 5 (D): C 175.317 175.317 175.408 -0.091 RESID 5 (D): CA 54.687 54.687 56.622 -1.935 RESID 5 (D): CB 41.260 41.260 40.112 1.148 RESID 5 (D): H 8.370 8.370 8.661 -0.291 RESID 6 (V): N 116.054 116.054 120.091 -4.037 RESID 6 (V): HA 4.555 4.555 4.321 0.234 RESID 6 (V): C 174.969 174.969 175.612 -0.643 RESID 6 (V): CA 60.949 60.949 60.879 0.070 RESID 6 (V): CB 35.032 35.032 33.368 1.664 RESID 6 (V): H 7.702 7.702 8.123 -0.421 RESID 7 (I): N 123.240 123.240 125.225 -1.985 RESID 7 (I): HA 4.382 4.382 4.440 -0.058 RESID 7 (I): C 174.177 174.177 174.572 -0.395 RESID 7 (I): CA 60.100 60.100 59.879 0.221 RESID 7 (I): CB 40.712 40.712 41.026 -0.314 RESID 7 (I): H 8.748 8.748 9.045 -0.297 RESID 8 (E): N 124.266 124.266 126.139 -1.873 RESID 8 (E): HA 5.350 5.350 5.030 0.320 RESID 8 (E): C 175.592 175.592 174.945 0.647 RESID 8 (E): CA 54.724 54.724 54.697 0.027 RESID 8 (E): CB 33.510 33.510 30.060 3.450 RESID 8 (E): H 8.236 8.236 8.540 -0.304 RESID 9 (L): N 125.462 125.462 125.628 -0.166 RESID 9 (L): HA 4.777 4.777 4.856 -0.079 RESID 9 (L): C 174.654 174.654 175.989 -1.335 RESID 9 (L): CA 53.872 53.872 53.468 0.404 RESID 9 (L): CB 47.173 47.173 45.995 1.178 RESID 9 (L): H 8.947 8.947 9.125 -0.178 RESID 10 (E): N 119.884 119.884 118.814 1.070 RESID 10 (E): HA 5.176 5.176 5.549 -0.373 RESID 10 (E): C 176.424 176.424 176.216 0.208 RESID 10 (E): CA 55.272 55.272 54.629 0.643 RESID 10 (E): CB 31.815 31.815 32.860 -1.045 RESID 10 (E): H 8.697 8.697 8.579 0.118 RESID 11 (G): N 107.302 107.302 107.814 -0.512 RESID 11 (G): C 171.493 171.493 172.145 -0.652 RESID 11 (G): CA 45.682 45.682 45.334 0.347 RESID 11 (G): H 8.896 8.896 8.619 0.277 RESID 12 (T): N 115.723 115.723 116.283 -0.560 RESID 12 (T): HA 5.057 5.057 5.227 -0.170 RESID 12 (T): C 174.347 174.347 173.345 1.002 RESID 12 (T): CA 61.226 61.226 61.902 -0.676 RESID 12 (T): CB 71.245 71.245 71.370 -0.125 RESID 12 (T): H 8.551 8.551 9.012 -0.461 RESID 13 (V): N 127.141 127.141 127.359 -0.218 RESID 13 (V): HA 3.800 3.800 4.424 -0.624 RESID 13 (V): C 175.760 175.760 174.191 1.569 RESID 13 (V): CA 64.518 64.518 61.243 3.275 RESID 13 (V): CB 31.555 31.555 33.250 -1.695 RESID 13 (V): H 9.135 9.135 8.863 0.272 RESID 14 (L): N 129.942 129.942 130.404 -0.462 RESID 14 (L): HA 4.550 4.550 4.618 -0.068 RESID 14 (L): C 176.277 176.277 176.654 -0.377 RESID 14 (L): CA 55.675 55.675 55.893 -0.218 RESID 14 (L): CB 44.004 44.004 42.805 1.199 RESID 14 (L): H 9.536 9.536 8.814 0.722 RESID 15 (D): N 113.621 113.621 118.001 -4.380 RESID 15 (D): HA 4.978 4.978 4.869 0.109 RESID 15 (D): C 174.864 174.864 174.621 0.243 RESID 15 (D): CA 53.317 53.317 52.414 0.903 RESID 15 (D): CB 44.770 44.770 43.764 1.006 RESID 15 (D): H 7.609 7.609 7.731 -0.122 RESID 16 (T): N 115.901 115.901 113.910 1.991 RESID 16 (T): HA 4.298 4.298 4.504 -0.206 RESID 16 (T): C 172.704 172.704 173.669 -0.965 RESID 16 (T): CA 60.251 60.251 61.432 -1.181 RESID 16 (T): CB 69.494 69.494 68.826 0.668 RESID 16 (T): H 8.841 8.841 8.299 0.542 RESID 17 (L): N 125.747 125.747 126.485 -0.738 RESID 17 (L): HA 4.683 4.683 4.777 -0.094 RESID 17 (L): C 174.509 174.509 174.626 -0.117 RESID 17 (L): CA 52.794 52.794 51.342 1.452 RESID 17 (L): CB 42.581 42.581 43.007 -0.426 RESID 17 (L): H 7.913 7.913 7.914 -0.001 RESID 18 (P): HA 4.324 4.324 4.184 0.140 RESID 18 (P): C 175.973 175.973 176.606 -0.633 RESID 18 (P): CA 63.149 63.149 63.465 -0.317 RESID 18 (P): CB 32.228 32.228 31.892 0.336 RESID 19 (N): N 115.147 115.147 118.427 -3.280 RESID 19 (N): HA 4.231 4.231 4.250 -0.019 RESID 19 (N): C 174.180 174.180 174.747 -0.567 RESID 19 (N): CA 54.099 54.099 53.329 0.770 RESID 19 (N): CB 36.910 36.910 38.129 -1.219 RESID 19 (N): H 8.598 8.598 8.726 -0.128 RESID 20 (A): N 116.191 116.191 115.395 0.796 RESID 20 (A): HA 3.801 3.801 3.468 0.333 RESID 20 (A): C 174.990 174.990 175.000 -0.010 RESID 20 (A): CA 52.956 52.956 52.858 0.098 RESID 20 (A): CB 16.543 16.543 17.405 -0.862 RESID 20 (A): H 8.335 8.335 8.075 0.260 RESID 21 (M): N 113.560 113.560 116.355 -2.795 RESID 21 (M): HA 5.124 5.124 5.119 0.005 RESID 21 (M): C 175.205 175.205 174.320 0.885 RESID 21 (M): CA 54.597 54.597 53.931 0.666 RESID 21 (M): CB 35.150 35.150 35.976 -0.826 RESID 21 (M): H 6.302 6.302 6.961 -0.659 RESID 22 (F): N 117.199 117.199 118.474 -1.275 RESID 22 (F): HA 4.918 4.918 4.942 -0.024 RESID 22 (F): C 174.697 174.697 174.027 0.670 RESID 22 (F): CA 57.132 57.132 57.069 0.063 RESID 22 (F): CB 43.134 43.134 43.730 -0.596 RESID 22 (F): H 9.007 9.007 9.063 -0.056 RESID 23 (K): N 122.934 122.934 124.473 -1.539 RESID 23 (K): HA 5.117 5.117 4.779 0.338 RESID 23 (K): C 175.853 175.853 174.893 0.960 RESID 23 (K): CA 55.596 55.596 55.915 -0.319 RESID 23 (K): CB 34.022 34.022 32.953 1.069 RESID 23 (K): H 8.340 8.340 8.898 -0.558 RESID 24 (V): N 128.487 128.487 127.162 1.325 RESID 24 (V): HA 4.641 4.641 4.491 0.150 RESID 24 (V): C 173.199 173.199 174.341 -1.142 RESID 24 (V): CA 60.705 60.705 60.943 -0.238 RESID 24 (V): CB 35.609 35.609 34.337 1.272 RESID 24 (V): H 9.123 9.123 9.038 0.085 RESID 25 (E): N 127.440 127.440 126.766 0.674 RESID 25 (E): HA 4.713 4.713 5.112 -0.399 RESID 25 (E): C 176.358 176.358 176.543 -0.185 RESID 25 (E): CA 54.907 54.907 54.651 0.256 RESID 25 (E): CB 31.639 31.639 30.933 0.706 RESID 25 (E): H 9.017 9.017 9.010 0.007 RESID 26 (L): N 128.629 128.629 126.574 2.055 RESID 26 (L): HA 4.804 4.804 4.295 0.509 RESID 26 (L): C 179.339 179.339 178.720 0.619 RESID 26 (L): CA 54.822 54.822 56.218 -1.396 RESID 26 (L): CB 43.568 43.568 42.259 1.309 RESID 26 (L): H 9.101 9.101 9.129 -0.028 RESID 27 (E): N 119.613 119.613 121.546 -1.933 RESID 27 (E): HA 4.162 4.162 4.002 0.160 RESID 27 (E): C 175.724 175.724 177.761 -2.037 RESID 27 (E): CA 58.389 58.389 59.260 -0.871 RESID 27 (E): CB 29.682 29.682 29.237 0.445 RESID 27 (E): H 8.794 8.794 8.430 0.364 RESID 28 (N): N 114.625 114.625 115.455 -0.830 RESID 28 (N): HA 4.611 4.611 4.745 -0.134 RESID 28 (N): C 176.299 176.299 175.796 0.503 RESID 28 (N): CA 52.481 52.481 52.964 -0.483 RESID 28 (N): CB 37.706 37.706 38.880 -1.175 RESID 28 (N): H 7.183 7.183 7.801 -0.618 RESID 29 (G): N 107.903 107.903 107.413 0.490 RESID 29 (G): C 174.243 174.243 173.377 0.866 RESID 29 (G): CA 45.307 45.307 45.500 -0.193 RESID 29 (G): H 6.899 6.899 8.096 -1.197 RESID 30 (H): N 118.953 118.953 119.572 -0.619 RESID 30 (H): HA 4.664 4.664 4.769 -0.105 RESID 30 (H): C 173.476 173.476 173.490 -0.014 RESID 30 (H): CA 55.947 55.947 54.613 1.334 RESID 30 (H): CB 30.161 30.161 31.542 -1.381 RESID 30 (H): H 7.739 7.739 7.906 -0.167 RESID 31 (E): N 123.512 123.512 124.798 -1.286 RESID 31 (E): HA 5.241 5.241 5.084 0.157 RESID 31 (E): C 176.181 176.181 175.160 1.021 RESID 31 (E): CA 55.088 55.088 54.634 0.454 RESID 31 (E): CB 31.883 31.883 30.597 1.286 RESID 31 (E): H 8.495 8.495 8.313 0.182 RESID 32 (I): N 117.654 117.654 116.264 1.390 RESID 32 (I): HA 4.714 4.714 4.765 -0.051 RESID 32 (I): C 174.438 174.438 173.848 0.590 RESID 32 (I): CA 59.190 59.190 58.865 0.325 RESID 32 (I): CB 43.234 43.234 42.081 1.153 RESID 32 (I): H 9.005 9.005 8.868 0.137 RESID 33 (L): N 122.166 122.166 122.984 -0.818 RESID 33 (L): HA 5.217 5.217 5.313 -0.096 RESID 33 (L): C 176.190 176.190 175.924 0.266 RESID 33 (L): CA 53.843 53.843 53.282 0.561 RESID 33 (L): CB 43.758 43.758 43.069 0.689 RESID 33 (L): H 7.713 7.713 8.651 -0.938 RESID 34 (A): N 125.096 125.096 125.664 -0.568 RESID 34 (A): HA 5.492 5.492 5.297 0.195 RESID 34 (A): C 175.700 175.700 175.457 0.243 RESID 34 (A): CA 50.257 50.257 50.122 0.135 RESID 34 (A): CB 23.151 23.151 22.673 0.478 RESID 34 (A): H 9.442 9.442 9.046 0.396 RESID 35 (H): N 117.670 117.670 123.161 -5.491 RESID 35 (H): HA 5.508 5.508 5.541 -0.033 RESID 35 (H): C 174.787 174.787 175.232 -0.445 RESID 35 (H): CA 54.429 54.429 54.849 -0.420 RESID 35 (H): CB 33.178 33.178 33.594 -0.416 RESID 35 (H): H 7.751 7.751 9.076 -1.325 RESID 36 (V): N 119.236 119.236 123.240 -4.004 RESID 36 (V): HA 4.402 4.402 4.553 -0.151 RESID 36 (V): C 175.551 175.551 176.083 -0.532 RESID 36 (V): CA 62.333 62.333 61.294 1.040 RESID 36 (V): CB 33.389 33.389 32.893 0.496 RESID 36 (V): H 9.217 9.217 7.968 1.249 RESID 37 (S): N 119.884 119.884 119.478 0.406 RESID 37 (S): HA 4.425 4.425 4.461 -0.036 RESID 37 (S): C 175.003 175.003 176.158 -1.155 RESID 37 (S): CA 57.971 57.971 58.610 -0.639 RESID 37 (S): CB 64.761 64.761 64.724 0.037 RESID 37 (S): H 8.375 8.375 8.318 0.057 RESID 38 (G): N 122.166 122.166 109.334 12.832 RESID 38 (G): C 175.253 175.253 176.217 -0.964 RESID 38 (G): CA 46.755 46.755 47.146 -0.391 RESID 38 (G): H 8.822 8.822 9.014 -0.192 RESID 39 (K): N 120.070 120.070 121.979 -1.909 RESID 39 (K): HA 4.057 4.057 4.140 -0.083 RESID 39 (K): C 177.734 177.734 178.681 -0.947 RESID 39 (K): CA 58.036 58.036 58.721 -0.685 RESID 39 (K): CB 32.988 32.988 32.311 0.677 RESID 39 (K): H 8.135 8.135 7.486 0.649 RESID 40 (I): N 117.925 117.925 120.125 -2.200 RESID 40 (I): HA 4.030 4.030 3.847 0.183 RESID 40 (I): C 176.736 176.736 177.618 -0.882 RESID 40 (I): CA 61.757 61.757 64.478 -2.721 RESID 40 (I): CB 37.802 37.802 37.940 -0.138 RESID 40 (I): H 7.416 7.416 7.244 0.172 RESID 41 (R): N 122.141 122.141 119.536 2.605 RESID 41 (R): HA 4.106 4.106 4.059 0.047 RESID 41 (R): C 177.543 177.543 178.596 -1.053 RESID 41 (R): CA 58.036 58.036 58.546 -0.510 RESID 41 (R): CB 30.110 30.110 30.021 0.089 RESID 41 (R): H 7.912 7.912 7.845 0.067 RESID 42 (M): N 118.223 118.223 116.702 1.521 RESID 42 (M): HA 4.281 4.281 4.313 -0.032 RESID 42 (M): C 175.862 175.862 177.348 -1.486 RESID 42 (M): CA 56.299 56.299 56.645 -0.346 RESID 42 (M): CB 32.465 32.465 32.429 0.036 RESID 42 (M): H 8.090 8.090 7.878 0.212 RESID 43 (N): N 117.020 117.020 117.003 0.017 RESID 43 (N): HA 4.622 4.622 4.593 0.029 RESID 43 (N): C 174.616 174.616 175.626 -1.010 RESID 43 (N): CA 53.276 53.276 52.552 0.724 RESID 43 (N): CB 38.831 38.831 40.996 -2.165 RESID 43 (N): H 7.843 7.843 7.729 0.114 RESID 44 (Y): N 117.998 117.998 116.736 1.262 RESID 44 (Y): HA 4.347 4.347 4.574 -0.227 RESID 44 (Y): C 175.211 175.211 177.188 -1.977 RESID 44 (Y): CA 58.652 58.652 58.383 0.269 RESID 44 (Y): CB 37.603 37.603 38.344 -0.741 RESID 44 (Y): H 7.712 7.712 8.766 -1.054 RESID 45 (I): N 120.711 120.711 118.111 2.600 RESID 45 (I): HA 3.943 3.943 4.152 -0.209 RESID 45 (I): C 173.895 173.895 175.169 -1.274 RESID 45 (I): CA 61.254 61.254 60.793 0.461 RESID 45 (I): CB 38.574 38.574 35.762 2.812 RESID 45 (I): H 7.466 7.466 7.635 -0.169 RESID 46 (R): N 124.912 124.912 121.261 3.651 RESID 46 (R): HA 4.384 4.384 4.290 0.094 RESID 46 (R): C 174.759 174.759 175.883 -1.124 RESID 46 (R): CA 55.534 55.534 55.262 0.272 RESID 46 (R): CB 30.762 30.762 31.712 -0.950 RESID 46 (R): H 8.077 8.077 7.897 0.180 RESID 47 (I): N 125.326 125.326 122.056 3.270 RESID 47 (I): HA 4.024 4.024 3.904 0.120 RESID 47 (I): C 173.922 173.922 175.106 -1.184 RESID 47 (I): CA 60.862 60.862 60.968 -0.106 RESID 47 (I): CB 37.726 37.726 37.833 -0.107 RESID 47 (I): H 7.966 7.966 8.181 -0.215 RESID 48 (L): N 128.989 128.989 129.254 -0.265 RESID 48 (L): HA 4.864 4.864 4.857 0.007 RESID 48 (L): C 174.217 174.217 174.343 -0.126 RESID 48 (L): CA 51.715 51.715 51.205 0.510 RESID 48 (L): CB 43.523 43.523 44.400 -0.877 RESID 48 (L): H 8.765 8.765 9.176 -0.411 RESID 49 (P): HA 3.858 3.858 4.186 -0.328 RESID 49 (P): C 176.960 176.960 177.642 -0.682 RESID 49 (P): CA 63.941 63.941 64.261 -0.320 RESID 49 (P): CB 31.256 31.256 31.499 -0.243 RESID 50 (G): N 114.638 114.638 114.449 0.189 RESID 50 (G): C 174.448 174.448 174.445 0.003 RESID 50 (G): CA 44.707 44.707 44.661 0.046 RESID 50 (G): H 9.317 9.317 8.959 0.358 RESID 51 (D): N 121.882 121.882 123.303 -1.421 RESID 51 (D): HA 4.533 4.533 4.509 0.024 RESID 51 (D): C 175.327 175.327 174.769 0.558 RESID 51 (D): CA 55.393 55.393 55.910 -0.517 RESID 51 (D): CB 41.197 41.197 41.880 -0.684 RESID 51 (D): H 8.099 8.099 8.184 -0.085 RESID 52 (K): N 121.338 121.338 123.138 -1.800 RESID 52 (K): HA 5.087 5.087 5.142 -0.055 RESID 52 (K): C 176.315 176.315 175.498 0.817 RESID 52 (K): CA 54.652 54.652 55.337 -0.685 RESID 52 (K): CB 32.597 32.597 34.383 -1.786 RESID 52 (K): H 8.410 8.410 8.573 -0.163 RESID 53 (V): N 114.761 114.761 121.071 -6.310 RESID 53 (V): HA 5.250 5.250 4.777 0.473 RESID 53 (V): C 174.278 174.278 174.304 -0.026 RESID 53 (V): CA 57.980 57.980 59.127 -1.147 RESID 53 (V): CB 36.262 36.262 35.514 0.748 RESID 53 (V): H 8.693 8.693 9.202 -0.509 RESID 54 (T): N 117.231 117.231 119.621 -2.390 RESID 54 (T): HA 4.837 4.837 4.894 -0.057 RESID 54 (T): C 173.923 173.923 173.315 0.608 RESID 54 (T): CA 62.448 62.448 62.775 -0.327 RESID 54 (T): CB 69.891 69.891 69.521 0.370 RESID 54 (T): H 8.296 8.296 8.877 -0.581 RESID 55 (V): N 124.203 124.203 127.928 -3.725 RESID 55 (V): HA 4.832 4.832 4.731 0.101 RESID 55 (V): C 174.106 174.106 173.652 0.454 RESID 55 (V): CA 59.551 59.551 59.468 0.083 RESID 55 (V): CB 34.576 34.576 34.727 -0.151 RESID 55 (V): H 9.331 9.331 9.320 0.011 RESID 56 (E): N 123.984 123.984 129.950 -5.966 RESID 56 (E): HA 5.220 5.220 5.437 -0.217 RESID 56 (E): C 176.645 176.645 175.957 0.688 RESID 56 (E): CA 54.402 54.402 55.184 -0.782 RESID 56 (E): CB 32.700 32.700 31.212 1.488 RESID 56 (E): H 9.143 9.143 9.105 0.038 RESID 57 (M): N 123.465 123.465 121.466 1.999 RESID 57 (M): HA 4.795 4.795 5.024 -0.229 RESID 57 (M): C 174.899 174.899 174.533 0.366 RESID 57 (M): CA 54.339 54.339 54.348 -0.009 RESID 57 (M): CB 36.252 36.252 36.654 -0.402 RESID 57 (M): H 9.173 9.173 9.258 -0.085 RESID 58 (S): N 117.390 117.390 117.725 -0.335 RESID 58 (S): HA 5.039 5.039 4.956 0.083 RESID 58 (S): C 174.693 174.693 174.559 0.134 RESID 58 (S): CA 54.932 54.932 56.245 -1.313 RESID 58 (S): CB 64.587 64.587 63.213 1.374 RESID 58 (S): H 9.184 9.184 9.010 0.174 RESID 59 (P): HA 4.106 4.106 4.382 -0.276 RESID 59 (P): C 176.290 176.290 176.599 -0.309 RESID 59 (P): CA 63.853 63.853 64.860 -1.007 RESID 59 (P): CB 31.766 31.766 31.729 0.037 RESID 60 (Y): N 113.938 113.938 116.114 -2.176 RESID 60 (Y): HA 4.489 4.489 4.609 -0.120 RESID 60 (Y): C 175.439 175.439 174.664 0.775 RESID 60 (Y): CA 57.342 57.342 57.845 -0.503 RESID 60 (Y): CB 38.293 38.293 38.709 -0.416 RESID 60 (Y): H 7.307 7.307 7.932 -0.625 RESID 61 (D): N 118.283 118.283 118.655 -0.372 RESID 61 (D): HA 4.767 4.767 4.514 0.253 RESID 61 (D): C 174.996 174.996 176.607 -1.611 RESID 61 (D): CA 53.842 53.842 54.370 -0.528 RESID 61 (D): CB 41.422 41.422 43.444 -2.022 RESID 61 (D): H 7.418 7.418 7.836 -0.418 RESID 62 (L): N 124.044 124.044 117.423 6.621 RESID 62 (L): HA 4.487 4.487 3.996 0.491 RESID 62 (L): C 177.109 177.109 175.891 1.218 RESID 62 (L): CA 55.230 55.230 55.909 -0.679 RESID 62 (L): CB 40.930 40.930 40.193 0.737 RESID 62 (L): H 8.743 8.743 8.412 0.331 RESID 63 (T): N 107.624 107.624 112.314 -4.690 RESID 63 (T): HA 4.608 4.608 4.600 0.008 RESID 63 (T): C 174.873 174.873 173.559 1.314 RESID 63 (T): CA 62.686 62.686 62.571 0.115 RESID 63 (T): CB 70.393 70.393 70.229 0.164 RESID 63 (T): H 8.415 8.415 8.828 -0.413 RESID 64 (R): N 120.138 120.138 121.658 -1.520 RESID 64 (R): HA 5.619 5.619 5.650 -0.031 RESID 64 (R): C 174.858 174.858 175.159 -0.301 RESID 64 (R): CA 54.218 54.218 54.112 0.106 RESID 64 (R): CB 34.526 34.526 34.037 0.489 RESID 64 (R): H 7.200 7.200 8.780 -1.580 RESID 65 (G): N 106.034 106.034 107.690 -1.656 RESID 65 (G): C 171.075 171.075 172.151 -1.076 RESID 65 (G): CA 45.353 45.353 44.893 0.460 RESID 65 (G): H 8.618 8.618 8.791 -0.173 RESID 66 (R): N 118.635 118.635 120.636 -2.001 RESID 66 (R): HA 4.986 4.986 5.491 -0.505 RESID 66 (R): C 175.345 175.345 174.687 0.658 RESID 66 (R): CA 53.691 53.691 53.900 -0.209 RESID 66 (R): CB 33.411 33.411 34.162 -0.751 RESID 66 (R): H 8.621 8.621 8.851 -0.230 RESID 67 (I): N 125.220 125.220 129.245 -4.025 RESID 67 (I): HA 4.402 4.402 4.941 -0.539 RESID 67 (I): C 176.084 176.084 176.074 0.010 RESID 67 (I): CA 62.299 62.299 61.513 0.786 RESID 67 (I): CB 39.359 39.359 39.732 -0.373 RESID 67 (I): H 9.083 9.083 9.271 -0.188 RESID 68 (T): N 117.584 117.584 120.030 -2.446 RESID 68 (T): HA 4.435 4.435 4.605 -0.170 RESID 68 (T): C 174.406 174.406 174.378 0.028 RESID 68 (T): CA 61.164 61.164 61.897 -0.733 RESID 68 (T): CB 69.514 69.514 70.653 -1.139 RESID 68 (T): H 8.691 8.691 8.399 0.292 RESID 69 (Y): N 120.904 120.904 122.412 -1.508 RESID 69 (Y): HA 4.353 4.353 4.688 -0.335 RESID 69 (Y): C 172.657 172.657 173.037 -0.380 RESID 69 (Y): CA 58.734 58.734 57.434 1.300 RESID 69 (Y): CB 41.431 41.431 41.886 -0.455 RESID 69 (Y): H 7.479 7.479 7.508 -0.029 RESID 70 (R): N 125.781 125.781 126.350 -0.569 RESID 70 (R): HA 4.691 4.691 4.440 0.251 RESID 70 (R): C 174.016 174.016 173.509 0.507 RESID 70 (R): CA 54.661 54.661 54.760 -0.099 RESID 70 (R): CB 31.816 31.816 32.071 -0.255 RESID 70 (R): H 7.439 7.439 7.907 -0.468 RESID 71 (Y): N 124.942 124.942 125.164 -0.222 RESID 71 (Y): HA 4.251 4.251 4.316 -0.065 RESID 71 (Y): C 175.278 175.278 174.383 0.895 RESID 71 (Y): CA 58.445 58.445 58.062 0.383 RESID 71 (Y): CB 38.803 38.803 41.642 -2.839 RESID 71 (Y): H 8.478 8.478 9.093 -0.615 N HA C CA CB H RESID 6 (V): -4.037 0.234 -0.643 0.070 1.664 -0.421 RESID 7 (I): -1.985 -0.058 -0.395 0.221 -0.314 -0.297 RESID 8 (E): -1.873 0.320 0.647 0.027 3.450 -0.304 RESID 9 (L): -0.166 -0.079 -1.335 0.404 1.178 -0.178 RESID 10 (E): 1.070 -0.373 0.208 0.643 -1.045 0.118 RESID 11 (G): -0.512 ----- -0.652 0.347 ----- 0.277 RESID 12 (T): -0.560 -0.170 1.002 -0.676 -0.125 -0.461 RESID 13 (V): -0.218 -0.624 1.569 3.275 -1.695 0.272 RESID 14 (L): -0.462 -0.068 -0.377 -0.218 1.199 0.722 RESID 15 (D): -4.380 0.109 0.243 0.903 1.006 -0.122 RESID 16 (T): 1.991 -0.206 -0.965 -1.181 0.668 0.542 RESID 17 (L): -0.738 -0.094 -0.117 1.452 -0.426 -0.001 RESID 18 (P): ----- 0.140 -0.633 -0.317 0.336 ----- RESID 19 (N): -3.280 -0.019 -0.567 0.770 -1.219 -0.128 RESID 20 (A): 0.796 0.333 -0.010 0.098 -0.862 0.260 RESID 21 (M): -2.795 0.005 0.885 0.666 -0.826 -0.659 RESID 22 (F): -1.275 -0.024 0.670 0.063 -0.596 -0.056 RESID 23 (K): -1.539 0.338 0.960 -0.319 1.069 -0.558 RESID 24 (V): 1.325 0.150 -1.142 -0.238 1.272 0.085 RESID 25 (E): 0.674 -0.399 -0.185 0.256 0.706 0.007 RESID 26 (L): 2.055 0.509 0.619 -1.396 1.309 -0.028 RESID 27 (E): -1.933 0.160 -2.037 -0.871 0.445 0.364 RESID 28 (N): -0.830 -0.134 0.503 -0.483 -1.175 -0.618 RESID 29 (G): 0.490 ----- 0.866 -0.193 ----- -1.197 RESID 30 (H): -0.619 -0.105 -0.014 1.334 -1.381 -0.167 RESID 31 (E): -1.286 0.157 1.021 0.454 1.286 0.182 RESID 32 (I): 1.390 -0.051 0.590 0.325 1.153 0.137 RESID 33 (L): -0.818 -0.096 0.266 0.561 0.689 -0.938 RESID 34 (A): -0.568 0.195 0.243 0.135 0.478 0.396 RESID 35 (H): -5.491 -0.033 -0.445 -0.420 -0.416 -1.325 RESID 36 (V): -4.004 -0.151 -0.532 1.040 0.496 1.249 RESID 37 (S): 0.406 -0.036 -1.155 -0.639 0.037 0.057 RESID 38 (G): 12.832 ----- -0.964 -0.391 ----- -0.192 RESID 39 (K): -1.909 -0.083 -0.947 -0.685 0.677 0.649 RESID 40 (I): -2.200 0.183 -0.882 -2.721 -0.138 0.172 RESID 41 (R): 2.605 0.047 -1.053 -0.510 0.089 0.067 RESID 42 (M): 1.521 -0.032 -1.486 -0.346 0.036 0.212 RESID 43 (N): 0.017 0.029 -1.010 0.724 -2.165 0.114 RESID 44 (Y): 1.262 -0.227 -1.977 0.269 -0.741 -1.054 RESID 45 (I): 2.600 -0.209 -1.274 0.461 2.812 -0.169 RESID 46 (R): 3.651 0.094 -1.124 0.272 -0.950 0.180 RESID 47 (I): 3.270 0.120 -1.184 -0.106 -0.107 -0.215 RESID 48 (L): -0.265 0.007 -0.126 0.510 -0.877 -0.411 RESID 49 (P): ----- -0.328 -0.682 -0.320 -0.243 ----- RESID 50 (G): 0.189 ----- 0.003 0.046 ----- 0.358 RESID 51 (D): -1.421 0.024 0.558 -0.517 -0.684 -0.085 RESID 52 (K): -1.800 -0.055 0.817 -0.685 -1.786 -0.163 RESID 53 (V): -6.310 0.473 -0.026 -1.147 0.748 -0.509 RESID 54 (T): -2.390 -0.057 0.608 -0.327 0.370 -0.581 RESID 55 (V): -3.725 0.101 0.454 0.083 -0.151 0.011 RESID 56 (E): -5.966 -0.217 0.688 -0.782 1.488 0.038 RESID 57 (M): 1.999 -0.229 0.366 -0.009 -0.402 -0.085 RESID 58 (S): -0.335 0.083 0.134 -1.313 1.374 0.174 RESID 59 (P): ----- -0.276 -0.309 -1.007 0.037 ----- RESID 60 (Y): -2.176 -0.120 0.775 -0.503 -0.416 -0.625 RESID 61 (D): -0.372 0.253 -1.611 -0.528 -2.022 -0.418 RESID 62 (L): 6.621 0.491 1.218 -0.679 0.737 0.331 RESID 63 (T): -4.690 0.008 1.314 0.115 0.164 -0.413 RESID 64 (R): -1.520 -0.031 -0.301 0.106 0.489 -1.580 RESID 65 (G): -1.656 ----- -1.076 0.460 ----- -0.173 RESID 66 (R): -2.001 -0.505 0.658 -0.209 -0.751 -0.230 RESID 67 (I): -4.025 -0.539 0.010 0.786 -0.373 -0.188 RESID 68 (T): -2.446 -0.170 0.028 -0.733 -1.139 0.292 RESID 69 (Y): -1.508 -0.335 -0.380 1.300 -0.455 -0.029 RESID 70 (R): -0.569 0.251 0.507 -0.099 -0.255 -0.468 RESID 71 (Y): -0.222 -0.065 0.895 0.383 -2.839 -0.615 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 64 Average Difference: 0.538 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 72 Average Difference: -0.042 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 67 Average Difference: 0.125 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 0.846 ppm Count: 67 Average Difference: 0.059 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 62 Average Difference: -0.033 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 64 Average Difference: 0.136 +/- 0.481 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 120.366 1.270 RESID 5 (D): HA 4.581 4.581 4.442 0.139 RESID 5 (D): C 175.317 175.317 175.762 -0.445 RESID 5 (D): CA 54.687 54.687 55.484 -0.798 RESID 5 (D): CB 41.260 41.260 40.621 0.639 RESID 5 (D): H 8.370 8.370 8.299 0.071 RESID 6 (V): N 116.054 116.054 119.274 -3.220 RESID 6 (V): HA 4.555 4.555 4.346 0.209 RESID 6 (V): C 174.969 174.969 174.983 -0.014 RESID 6 (V): CA 60.949 60.949 60.553 0.396 RESID 6 (V): CB 35.032 35.032 33.961 1.071 RESID 6 (V): H 7.702 7.702 7.888 -0.186 RESID 7 (I): N 123.240 123.240 126.292 -3.052 RESID 7 (I): HA 4.382 4.382 4.663 -0.281 RESID 7 (I): C 174.177 174.177 175.262 -1.085 RESID 7 (I): CA 60.100 60.100 59.862 0.238 RESID 7 (I): CB 40.712 40.712 39.481 1.231 RESID 7 (I): H 8.748 8.748 8.182 0.566 RESID 8 (E): N 124.266 124.266 126.349 -2.083 RESID 8 (E): HA 5.350 5.350 5.387 -0.037 RESID 8 (E): C 175.592 175.592 175.941 -0.349 RESID 8 (E): CA 54.724 54.724 55.459 -0.735 RESID 8 (E): CB 33.510 33.510 31.303 2.207 RESID 8 (E): H 8.236 8.236 8.707 -0.471 RESID 9 (L): N 125.462 125.462 124.570 0.892 RESID 9 (L): HA 4.777 4.777 4.960 -0.183 RESID 9 (L): C 174.654 174.654 175.763 -1.109 RESID 9 (L): CA 53.872 53.872 53.214 0.658 RESID 9 (L): CB 47.173 47.173 45.433 1.740 RESID 9 (L): H 8.947 8.947 9.068 -0.121 RESID 10 (E): N 119.884 119.884 118.622 1.262 RESID 10 (E): HA 5.176 5.176 5.525 -0.349 RESID 10 (E): C 176.424 176.424 176.181 0.243 RESID 10 (E): CA 55.272 55.272 54.465 0.807 RESID 10 (E): CB 31.815 31.815 33.312 -1.497 RESID 10 (E): H 8.697 8.697 8.382 0.315 RESID 11 (G): N 107.302 107.302 106.591 0.711 RESID 11 (G): C 171.493 171.493 172.189 -0.696 RESID 11 (G): CA 45.682 45.682 45.567 0.115 RESID 11 (G): H 8.896 8.896 8.869 0.027 RESID 12 (T): N 115.723 115.723 117.907 -2.184 RESID 12 (T): HA 5.057 5.057 4.987 0.070 RESID 12 (T): C 174.347 174.347 173.924 0.423 RESID 12 (T): CA 61.226 61.226 62.050 -0.824 RESID 12 (T): CB 71.245 71.245 70.362 0.883 RESID 12 (T): H 8.551 8.551 8.884 -0.333 RESID 13 (V): N 127.141 127.141 126.811 0.330 RESID 13 (V): HA 3.800 3.800 4.177 -0.377 RESID 13 (V): C 175.760 175.760 174.248 1.512 RESID 13 (V): CA 64.518 64.518 61.207 3.311 RESID 13 (V): CB 31.555 31.555 32.591 -1.036 RESID 13 (V): H 9.135 9.135 8.910 0.225 RESID 14 (L): N 129.942 129.942 129.429 0.513 RESID 14 (L): HA 4.550 4.550 4.588 -0.037 RESID 14 (L): C 176.277 176.277 177.027 -0.750 RESID 14 (L): CA 55.675 55.675 55.534 0.141 RESID 14 (L): CB 44.004 44.004 42.807 1.196 RESID 14 (L): H 9.536 9.536 8.291 1.245 RESID 15 (D): N 113.621 113.621 118.615 -4.994 RESID 15 (D): HA 4.978 4.978 4.941 0.037 RESID 15 (D): C 174.864 174.864 174.266 0.598 RESID 15 (D): CA 53.317 53.317 52.679 0.638 RESID 15 (D): CB 44.770 44.770 44.345 0.425 RESID 15 (D): H 7.609 7.609 8.058 -0.449 RESID 16 (T): N 115.901 115.901 112.754 3.147 RESID 16 (T): HA 4.298 4.298 4.573 -0.275 RESID 16 (T): C 172.704 172.704 173.923 -1.219 RESID 16 (T): CA 60.251 60.251 60.665 -0.414 RESID 16 (T): CB 69.494 69.494 70.058 -0.564 RESID 16 (T): H 8.841 8.841 8.213 0.628 RESID 17 (L): N 125.747 125.747 125.287 0.460 RESID 17 (L): HA 4.683 4.683 4.791 -0.108 RESID 17 (L): C 174.509 174.509 174.986 -0.477 RESID 17 (L): CA 52.794 52.794 51.206 1.588 RESID 17 (L): CB 42.581 42.581 42.624 -0.043 RESID 17 (L): H 7.913 7.913 7.961 -0.048 RESID 18 (P): HA 4.324 4.324 4.246 0.078 RESID 18 (P): C 175.973 175.973 176.725 -0.752 RESID 18 (P): CA 63.149 63.149 63.022 0.127 RESID 18 (P): CB 32.228 32.228 32.120 0.108 RESID 19 (N): N 115.147 115.147 118.992 -3.845 RESID 19 (N): HA 4.231 4.231 4.266 -0.035 RESID 19 (N): C 174.180 174.180 174.748 -0.568 RESID 19 (N): CA 54.099 54.099 53.468 0.631 RESID 19 (N): CB 36.910 36.910 37.840 -0.930 RESID 19 (N): H 8.598 8.598 8.773 -0.175 RESID 20 (A): N 116.191 116.191 114.612 1.579 RESID 20 (A): HA 3.801 3.801 3.659 0.142 RESID 20 (A): C 174.990 174.990 175.435 -0.445 RESID 20 (A): CA 52.956 52.956 53.117 -0.161 RESID 20 (A): CB 16.543 16.543 17.727 -1.184 RESID 20 (A): H 8.335 8.335 8.056 0.279 RESID 21 (M): N 113.560 113.560 117.365 -3.805 RESID 21 (M): HA 5.124 5.124 4.757 0.367 RESID 21 (M): C 175.205 175.205 174.959 0.246 RESID 21 (M): CA 54.597 54.597 54.466 0.131 RESID 21 (M): CB 35.150 35.150 33.885 1.265 RESID 21 (M): H 6.302 6.302 6.977 -0.675 RESID 22 (F): N 117.199 117.199 120.256 -3.057 RESID 22 (F): HA 4.918 4.918 4.780 0.138 RESID 22 (F): C 174.697 174.697 173.751 0.946 RESID 22 (F): CA 57.132 57.132 57.141 -0.009 RESID 22 (F): CB 43.134 43.134 43.647 -0.513 RESID 22 (F): H 9.007 9.007 9.163 -0.156 RESID 23 (K): N 122.934 122.934 123.980 -1.046 RESID 23 (K): HA 5.117 5.117 5.155 -0.038 RESID 23 (K): C 175.853 175.853 175.059 0.794 RESID 23 (K): CA 55.596 55.596 55.365 0.231 RESID 23 (K): CB 34.022 34.022 33.954 0.068 RESID 23 (K): H 8.340 8.340 8.950 -0.610 RESID 24 (V): N 128.487 128.487 125.675 2.812 RESID 24 (V): HA 4.641 4.641 4.503 0.138 RESID 24 (V): C 173.199 173.199 174.130 -0.931 RESID 24 (V): CA 60.705 60.705 60.828 -0.123 RESID 24 (V): CB 35.609 35.609 35.069 0.540 RESID 24 (V): H 9.123 9.123 8.991 0.132 RESID 25 (E): N 127.440 127.440 124.767 2.673 RESID 25 (E): HA 4.713 4.713 5.086 -0.373 RESID 25 (E): C 176.358 176.358 175.137 1.221 RESID 25 (E): CA 54.907 54.907 54.145 0.762 RESID 25 (E): CB 31.639 31.639 32.195 -0.556 RESID 25 (E): H 9.017 9.017 8.994 0.023 RESID 26 (L): N 128.629 128.629 125.712 2.917 RESID 26 (L): HA 4.804 4.804 4.769 0.035 RESID 26 (L): C 179.339 179.339 178.771 0.568 RESID 26 (L): CA 54.822 54.822 54.086 0.736 RESID 26 (L): CB 43.568 43.568 43.071 0.497 RESID 26 (L): H 9.101 9.101 9.254 -0.153 RESID 27 (E): N 119.613 119.613 121.550 -1.937 RESID 27 (E): HA 4.162 4.162 4.031 0.131 RESID 27 (E): C 175.724 175.724 176.959 -1.235 RESID 27 (E): CA 58.389 58.389 58.597 -0.208 RESID 27 (E): CB 29.682 29.682 28.889 0.793 RESID 27 (E): H 8.794 8.794 8.790 0.004 RESID 28 (N): N 114.625 114.625 117.739 -3.114 RESID 28 (N): HA 4.611 4.611 4.659 -0.048 RESID 28 (N): C 176.299 176.299 176.206 0.093 RESID 28 (N): CA 52.481 52.481 53.157 -0.676 RESID 28 (N): CB 37.706 37.706 38.852 -1.146 RESID 28 (N): H 7.183 7.183 7.828 -0.645 RESID 29 (G): N 107.903 107.903 107.688 0.215 RESID 29 (G): C 174.243 174.243 173.646 0.597 RESID 29 (G): CA 45.307 45.307 45.370 -0.063 RESID 29 (G): H 6.899 6.899 8.211 -1.312 RESID 30 (H): N 118.953 118.953 121.009 -2.056 RESID 30 (H): HA 4.664 4.664 4.807 -0.143 RESID 30 (H): C 173.476 173.476 173.593 -0.117 RESID 30 (H): CA 55.947 55.947 55.432 0.515 RESID 30 (H): CB 30.161 30.161 31.778 -1.617 RESID 30 (H): H 7.739 7.739 7.978 -0.239 RESID 31 (E): N 123.512 123.512 124.569 -1.057 RESID 31 (E): HA 5.241 5.241 5.106 0.135 RESID 31 (E): C 176.181 176.181 175.501 0.680 RESID 31 (E): CA 55.088 55.088 55.039 0.049 RESID 31 (E): CB 31.883 31.883 31.235 0.648 RESID 31 (E): H 8.495 8.495 8.467 0.028 RESID 32 (I): N 117.654 117.654 115.135 2.519 RESID 32 (I): HA 4.714 4.714 5.086 -0.372 RESID 32 (I): C 174.438 174.438 174.222 0.216 RESID 32 (I): CA 59.190 59.190 58.857 0.333 RESID 32 (I): CB 43.234 43.234 41.960 1.274 RESID 32 (I): H 9.005 9.005 9.069 -0.064 RESID 33 (L): N 122.166 122.166 122.985 -0.819 RESID 33 (L): HA 5.217 5.217 5.079 0.138 RESID 33 (L): C 176.190 176.190 175.964 0.226 RESID 33 (L): CA 53.843 53.843 53.694 0.149 RESID 33 (L): CB 43.758 43.758 42.924 0.834 RESID 33 (L): H 7.713 7.713 8.178 -0.465 RESID 34 (A): N 125.096 125.096 126.007 -0.911 RESID 34 (A): HA 5.492 5.492 5.506 -0.014 RESID 34 (A): C 175.700 175.700 175.759 -0.059 RESID 34 (A): CA 50.257 50.257 49.928 0.329 RESID 34 (A): CB 23.151 23.151 23.109 0.042 RESID 34 (A): H 9.442 9.442 9.245 0.197 RESID 35 (H): N 117.670 117.670 118.363 -0.693 RESID 35 (H): HA 5.508 5.508 5.413 0.095 RESID 35 (H): C 174.787 174.787 175.728 -0.941 RESID 35 (H): CA 54.429 54.429 55.031 -0.602 RESID 35 (H): CB 33.178 33.178 33.205 -0.027 RESID 35 (H): H 7.751 7.751 8.563 -0.812 RESID 36 (V): N 119.236 119.236 119.818 -0.582 RESID 36 (V): HA 4.402 4.402 4.316 0.086 RESID 36 (V): C 175.551 175.551 175.682 -0.131 RESID 36 (V): CA 62.333 62.333 61.169 1.164 RESID 36 (V): CB 33.389 33.389 32.434 0.955 RESID 36 (V): H 9.217 9.217 7.882 1.335 RESID 37 (S): N 119.884 119.884 118.572 1.312 RESID 37 (S): HA 4.425 4.425 4.466 -0.041 RESID 37 (S): C 175.003 175.003 176.116 -1.113 RESID 37 (S): CA 57.971 57.971 58.465 -0.494 RESID 37 (S): CB 64.761 64.761 64.536 0.225 RESID 37 (S): H 8.375 8.375 8.137 0.238 RESID 38 (G): N 122.166 122.166 108.996 13.170 RESID 38 (G): C 175.253 175.253 176.164 -0.911 RESID 38 (G): CA 46.755 46.755 46.731 0.024 RESID 38 (G): H 8.822 8.822 8.947 -0.125 RESID 39 (K): N 120.070 120.070 121.798 -1.728 RESID 39 (K): HA 4.057 4.057 4.080 -0.023 RESID 39 (K): C 177.734 177.734 178.464 -0.730 RESID 39 (K): CA 58.036 58.036 59.393 -1.357 RESID 39 (K): CB 32.988 32.988 32.509 0.479 RESID 39 (K): H 8.135 8.135 7.422 0.713 RESID 40 (I): N 117.925 117.925 118.781 -0.856 RESID 40 (I): HA 4.030 4.030 3.934 0.096 RESID 40 (I): C 176.736 176.736 177.592 -0.856 RESID 40 (I): CA 61.757 61.757 63.377 -1.620 RESID 40 (I): CB 37.802 37.802 37.948 -0.146 RESID 40 (I): H 7.416 7.416 7.711 -0.295 RESID 41 (R): N 122.141 122.141 120.530 1.611 RESID 41 (R): HA 4.106 4.106 4.135 -0.029 RESID 41 (R): C 177.543 177.543 177.859 -0.316 RESID 41 (R): CA 58.036 58.036 58.865 -0.829 RESID 41 (R): CB 30.110 30.110 30.250 -0.140 RESID 41 (R): H 7.912 7.912 8.104 -0.192 RESID 42 (M): N 118.223 118.223 115.838 2.385 RESID 42 (M): HA 4.281 4.281 4.246 0.035 RESID 42 (M): C 175.862 175.862 177.292 -1.430 RESID 42 (M): CA 56.299 56.299 58.132 -1.833 RESID 42 (M): CB 32.465 32.465 33.148 -0.683 RESID 42 (M): H 8.090 8.090 7.722 0.368 RESID 43 (N): N 117.020 117.020 117.718 -0.698 RESID 43 (N): HA 4.622 4.622 4.691 -0.069 RESID 43 (N): C 174.616 174.616 175.279 -0.663 RESID 43 (N): CA 53.276 53.276 52.836 0.441 RESID 43 (N): CB 38.831 38.831 40.031 -1.200 RESID 43 (N): H 7.843 7.843 7.518 0.325 RESID 44 (Y): N 117.998 117.998 117.770 0.228 RESID 44 (Y): HA 4.347 4.347 4.534 -0.187 RESID 44 (Y): C 175.211 175.211 176.958 -1.747 RESID 44 (Y): CA 58.652 58.652 58.299 0.353 RESID 44 (Y): CB 37.603 37.603 38.011 -0.409 RESID 44 (Y): H 7.712 7.712 8.833 -1.121 RESID 45 (I): N 120.711 120.711 117.872 2.839 RESID 45 (I): HA 3.943 3.943 4.223 -0.280 RESID 45 (I): C 173.895 173.895 175.234 -1.339 RESID 45 (I): CA 61.254 61.254 60.386 0.868 RESID 45 (I): CB 38.574 38.574 35.657 2.917 RESID 45 (I): H 7.466 7.466 8.080 -0.614 RESID 46 (R): N 124.912 124.912 121.566 3.346 RESID 46 (R): HA 4.384 4.384 4.201 0.183 RESID 46 (R): C 174.759 174.759 176.273 -1.514 RESID 46 (R): CA 55.534 55.534 55.941 -0.406 RESID 46 (R): CB 30.762 30.762 31.016 -0.254 RESID 46 (R): H 8.077 8.077 7.857 0.220 RESID 47 (I): N 125.326 125.326 122.785 2.541 RESID 47 (I): HA 4.024 4.024 3.910 0.114 RESID 47 (I): C 173.922 173.922 175.512 -1.590 RESID 47 (I): CA 60.862 60.862 60.343 0.519 RESID 47 (I): CB 37.726 37.726 36.953 0.773 RESID 47 (I): H 7.966 7.966 8.274 -0.308 RESID 48 (L): N 128.989 128.989 130.073 -1.084 RESID 48 (L): HA 4.864 4.864 4.928 -0.064 RESID 48 (L): C 174.217 174.217 174.439 -0.222 RESID 48 (L): CA 51.715 51.715 51.117 0.598 RESID 48 (L): CB 43.523 43.523 44.488 -0.965 RESID 48 (L): H 8.765 8.765 7.852 0.913 RESID 49 (P): HA 3.858 3.858 4.479 -0.621 RESID 49 (P): C 176.960 176.960 177.276 -0.316 RESID 49 (P): CA 63.941 63.941 63.880 0.061 RESID 49 (P): CB 31.256 31.256 31.804 -0.548 RESID 50 (G): N 114.638 114.638 113.102 1.536 RESID 50 (G): C 174.448 174.448 174.303 0.145 RESID 50 (G): CA 44.707 44.707 44.671 0.036 RESID 50 (G): H 9.317 9.317 9.074 0.243 RESID 51 (D): N 121.882 121.882 122.694 -0.812 RESID 51 (D): HA 4.533 4.533 4.656 -0.123 RESID 51 (D): C 175.327 175.327 174.410 0.917 RESID 51 (D): CA 55.393 55.393 55.400 -0.007 RESID 51 (D): CB 41.197 41.197 42.635 -1.438 RESID 51 (D): H 8.099 8.099 7.598 0.501 RESID 52 (K): N 121.338 121.338 123.151 -1.813 RESID 52 (K): HA 5.087 5.087 5.250 -0.163 RESID 52 (K): C 176.315 176.315 175.297 1.018 RESID 52 (K): CA 54.652 54.652 55.247 -0.595 RESID 52 (K): CB 32.597 32.597 34.735 -2.138 RESID 52 (K): H 8.410 8.410 8.452 -0.042 RESID 53 (V): N 114.761 114.761 121.346 -6.585 RESID 53 (V): HA 5.250 5.250 4.780 0.470 RESID 53 (V): C 174.278 174.278 174.517 -0.239 RESID 53 (V): CA 57.980 57.980 58.849 -0.869 RESID 53 (V): CB 36.262 36.262 35.212 1.050 RESID 53 (V): H 8.693 8.693 9.290 -0.597 RESID 54 (T): N 117.231 117.231 118.418 -1.187 RESID 54 (T): HA 4.837 4.837 4.857 -0.020 RESID 54 (T): C 173.923 173.923 173.091 0.832 RESID 54 (T): CA 62.448 62.448 62.639 -0.191 RESID 54 (T): CB 69.891 69.891 69.770 0.121 RESID 54 (T): H 8.296 8.296 8.764 -0.468 RESID 55 (V): N 124.203 124.203 126.902 -2.699 RESID 55 (V): HA 4.832 4.832 5.031 -0.199 RESID 55 (V): C 174.106 174.106 173.475 0.631 RESID 55 (V): CA 59.551 59.551 59.393 0.158 RESID 55 (V): CB 34.576 34.576 35.318 -0.742 RESID 55 (V): H 9.331 9.331 9.418 -0.087 RESID 56 (E): N 123.984 123.984 130.346 -6.362 RESID 56 (E): HA 5.220 5.220 4.912 0.308 RESID 56 (E): C 176.645 176.645 175.131 1.514 RESID 56 (E): CA 54.402 54.402 55.241 -0.839 RESID 56 (E): CB 32.700 32.700 31.580 1.120 RESID 56 (E): H 9.143 9.143 9.238 -0.095 RESID 57 (M): N 123.465 123.465 122.491 0.974 RESID 57 (M): HA 4.795 4.795 4.995 -0.200 RESID 57 (M): C 174.899 174.899 174.541 0.358 RESID 57 (M): CA 54.339 54.339 54.111 0.228 RESID 57 (M): CB 36.252 36.252 36.777 -0.525 RESID 57 (M): H 9.173 9.173 9.107 0.066 RESID 58 (S): N 117.390 117.390 115.604 1.786 RESID 58 (S): HA 5.039 5.039 4.776 0.263 RESID 58 (S): C 174.693 174.693 174.994 -0.301 RESID 58 (S): CA 54.932 54.932 56.450 -1.518 RESID 58 (S): CB 64.587 64.587 62.783 1.804 RESID 58 (S): H 9.184 9.184 8.879 0.305 RESID 59 (P): HA 4.106 4.106 4.406 -0.300 RESID 59 (P): C 176.290 176.290 176.952 -0.662 RESID 59 (P): CA 63.853 63.853 64.431 -0.578 RESID 59 (P): CB 31.766 31.766 31.775 -0.009 RESID 60 (Y): N 113.938 113.938 117.116 -3.178 RESID 60 (Y): HA 4.489 4.489 4.547 -0.058 RESID 60 (Y): C 175.439 175.439 175.853 -0.414 RESID 60 (Y): CA 57.342 57.342 58.908 -1.566 RESID 60 (Y): CB 38.293 38.293 39.401 -1.108 RESID 60 (Y): H 7.307 7.307 8.282 -0.975 RESID 61 (D): N 118.283 118.283 119.995 -1.712 RESID 61 (D): HA 4.767 4.767 4.532 0.235 RESID 61 (D): C 174.996 174.996 176.246 -1.250 RESID 61 (D): CA 53.842 53.842 55.107 -1.265 RESID 61 (D): CB 41.422 41.422 42.158 -0.736 RESID 61 (D): H 7.418 7.418 7.828 -0.410 RESID 62 (L): N 124.044 124.044 115.908 8.136 RESID 62 (L): HA 4.487 4.487 3.950 0.537 RESID 62 (L): C 177.109 177.109 176.055 1.054 RESID 62 (L): CA 55.230 55.230 55.725 -0.495 RESID 62 (L): CB 40.930 40.930 40.283 0.647 RESID 62 (L): H 8.743 8.743 8.207 0.536 RESID 63 (T): N 107.624 107.624 108.178 -0.554 RESID 63 (T): HA 4.608 4.608 4.213 0.395 RESID 63 (T): C 174.873 174.873 173.224 1.649 RESID 63 (T): CA 62.686 62.686 61.274 1.412 RESID 63 (T): CB 70.393 70.393 69.609 0.784 RESID 63 (T): H 8.415 8.415 7.984 0.431 RESID 64 (R): N 120.138 120.138 119.618 0.520 RESID 64 (R): HA 5.619 5.619 5.362 0.257 RESID 64 (R): C 174.858 174.858 173.697 1.161 RESID 64 (R): CA 54.218 54.218 54.989 -0.771 RESID 64 (R): CB 34.526 34.526 33.754 0.772 RESID 64 (R): H 7.200 7.200 7.583 -0.383 RESID 65 (G): N 106.034 106.034 109.144 -3.110 RESID 65 (G): C 171.075 171.075 171.858 -0.783 RESID 65 (G): CA 45.353 45.353 45.644 -0.291 RESID 65 (G): H 8.618 8.618 8.750 -0.132 RESID 66 (R): N 118.635 118.635 119.585 -0.950 RESID 66 (R): HA 4.986 4.986 5.574 -0.588 RESID 66 (R): C 175.345 175.345 174.600 0.745 RESID 66 (R): CA 53.691 53.691 54.466 -0.775 RESID 66 (R): CB 33.411 33.411 34.765 -1.354 RESID 66 (R): H 8.621 8.621 8.643 -0.022 RESID 67 (I): N 125.220 125.220 127.665 -2.445 RESID 67 (I): HA 4.402 4.402 4.715 -0.313 RESID 67 (I): C 176.084 176.084 176.544 -0.460 RESID 67 (I): CA 62.299 62.299 61.310 0.989 RESID 67 (I): CB 39.359 39.359 37.738 1.621 RESID 67 (I): H 9.083 9.083 9.088 -0.005 RESID 68 (T): N 117.584 117.584 121.619 -4.035 RESID 68 (T): HA 4.435 4.435 4.503 -0.068 RESID 68 (T): C 174.406 174.406 173.717 0.689 RESID 68 (T): CA 61.164 61.164 62.387 -1.223 RESID 68 (T): CB 69.514 69.514 70.581 -1.067 RESID 68 (T): H 8.691 8.691 9.105 -0.414 RESID 69 (Y): N 120.904 120.904 119.871 1.033 RESID 69 (Y): HA 4.353 4.353 4.570 -0.217 RESID 69 (Y): C 172.657 172.657 172.676 -0.019 RESID 69 (Y): CA 58.734 58.734 58.142 0.592 RESID 69 (Y): CB 41.431 41.431 41.680 -0.249 RESID 69 (Y): H 7.479 7.479 7.510 -0.031 RESID 70 (R): N 125.781 125.781 122.119 3.662 RESID 70 (R): HA 4.691 4.691 4.533 0.158 RESID 70 (R): C 174.016 174.016 173.378 0.638 RESID 70 (R): CA 54.661 54.661 54.287 0.374 RESID 70 (R): CB 31.816 31.816 32.916 -1.100 RESID 70 (R): H 7.439 7.439 7.429 0.010 RESID 71 (Y): N 124.942 124.942 123.168 1.774 RESID 71 (Y): HA 4.251 4.251 4.483 -0.232 RESID 71 (Y): C 175.278 175.278 175.285 -0.007 RESID 71 (Y): CA 58.445 58.445 57.584 0.861 RESID 71 (Y): CB 38.803 38.803 39.729 -0.926 RESID 71 (Y): H 8.478 8.478 8.983 -0.505 N HA C CA CB H RESID 6 (V): -3.220 0.209 -0.014 0.396 1.071 -0.186 RESID 7 (I): -3.052 -0.281 -1.085 0.238 1.231 0.566 RESID 8 (E): -2.083 -0.037 -0.349 -0.735 2.207 -0.471 RESID 9 (L): 0.892 -0.183 -1.109 0.658 1.740 -0.121 RESID 10 (E): 1.262 -0.349 0.243 0.807 -1.497 0.315 RESID 11 (G): 0.711 ----- -0.696 0.115 ----- 0.027 RESID 12 (T): -2.184 0.070 0.423 -0.824 0.883 -0.333 RESID 13 (V): 0.330 -0.377 1.512 3.311 -1.036 0.225 RESID 14 (L): 0.513 -0.037 -0.750 0.141 1.196 1.245 RESID 15 (D): -4.994 0.037 0.598 0.638 0.425 -0.449 RESID 16 (T): 3.147 -0.275 -1.219 -0.414 -0.564 0.628 RESID 17 (L): 0.460 -0.108 -0.477 1.588 -0.043 -0.048 RESID 18 (P): ----- 0.078 -0.752 0.127 0.108 ----- RESID 19 (N): -3.845 -0.035 -0.568 0.631 -0.930 -0.175 RESID 20 (A): 1.579 0.142 -0.445 -0.161 -1.184 0.279 RESID 21 (M): -3.805 0.367 0.246 0.131 1.265 -0.675 RESID 22 (F): -3.057 0.138 0.946 -0.009 -0.513 -0.156 RESID 23 (K): -1.046 -0.038 0.794 0.231 0.068 -0.610 RESID 24 (V): 2.812 0.138 -0.931 -0.123 0.540 0.132 RESID 25 (E): 2.673 -0.373 1.221 0.762 -0.556 0.023 RESID 26 (L): 2.917 0.035 0.568 0.736 0.497 -0.153 RESID 27 (E): -1.937 0.131 -1.235 -0.208 0.793 0.004 RESID 28 (N): -3.114 -0.048 0.093 -0.676 -1.146 -0.645 RESID 29 (G): 0.215 ----- 0.597 -0.063 ----- -1.312 RESID 30 (H): -2.056 -0.143 -0.117 0.515 -1.617 -0.239 RESID 31 (E): -1.057 0.135 0.680 0.049 0.648 0.028 RESID 32 (I): 2.519 -0.372 0.216 0.333 1.274 -0.064 RESID 33 (L): -0.819 0.138 0.226 0.149 0.834 -0.465 RESID 34 (A): -0.911 -0.014 -0.059 0.329 0.042 0.197 RESID 35 (H): -0.693 0.095 -0.941 -0.602 -0.027 -0.812 RESID 36 (V): -0.582 0.086 -0.131 1.164 0.955 1.335 RESID 37 (S): 1.312 -0.041 -1.113 -0.494 0.225 0.238 RESID 38 (G): 13.170 ----- -0.911 0.024 ----- -0.125 RESID 39 (K): -1.728 -0.023 -0.730 -1.357 0.479 0.713 RESID 40 (I): -0.856 0.096 -0.856 -1.620 -0.146 -0.295 RESID 41 (R): 1.611 -0.029 -0.316 -0.829 -0.140 -0.192 RESID 42 (M): 2.385 0.035 -1.430 -1.833 -0.683 0.368 RESID 43 (N): -0.698 -0.069 -0.663 0.441 -1.200 0.325 RESID 44 (Y): 0.228 -0.187 -1.747 0.353 -0.409 -1.121 RESID 45 (I): 2.839 -0.280 -1.339 0.868 2.917 -0.614 RESID 46 (R): 3.346 0.183 -1.514 -0.406 -0.254 0.220 RESID 47 (I): 2.541 0.114 -1.590 0.519 0.773 -0.308 RESID 48 (L): -1.084 -0.064 -0.222 0.598 -0.965 0.913 RESID 49 (P): ----- -0.621 -0.316 0.061 -0.548 ----- RESID 50 (G): 1.536 ----- 0.145 0.036 ----- 0.243 RESID 51 (D): -0.812 -0.123 0.917 -0.007 -1.438 0.501 RESID 52 (K): -1.813 -0.163 1.018 -0.595 -2.138 -0.042 RESID 53 (V): -6.585 0.470 -0.239 -0.869 1.050 -0.597 RESID 54 (T): -1.187 -0.020 0.832 -0.191 0.121 -0.468 RESID 55 (V): -2.699 -0.199 0.631 0.158 -0.742 -0.087 RESID 56 (E): -6.362 0.308 1.514 -0.839 1.120 -0.095 RESID 57 (M): 0.974 -0.200 0.358 0.228 -0.525 0.066 RESID 58 (S): 1.786 0.263 -0.301 -1.518 1.804 0.305 RESID 59 (P): ----- -0.300 -0.662 -0.578 -0.009 ----- RESID 60 (Y): -3.178 -0.058 -0.414 -1.566 -1.108 -0.975 RESID 61 (D): -1.712 0.235 -1.250 -1.265 -0.736 -0.410 RESID 62 (L): 8.136 0.537 1.054 -0.495 0.647 0.536 RESID 63 (T): -0.554 0.395 1.649 1.412 0.784 0.431 RESID 64 (R): 0.520 0.257 1.161 -0.771 0.772 -0.383 RESID 65 (G): -3.110 ----- -0.783 -0.291 ----- -0.132 RESID 66 (R): -0.950 -0.588 0.745 -0.775 -1.354 -0.022 RESID 67 (I): -2.445 -0.313 -0.460 0.989 1.621 -0.005 RESID 68 (T): -4.035 -0.068 0.689 -1.223 -1.067 -0.414 RESID 69 (Y): 1.033 -0.217 -0.019 0.592 -0.249 -0.031 RESID 70 (R): 3.662 0.158 0.638 0.374 -1.100 0.010 RESID 71 (Y): 1.774 -0.232 -0.007 0.861 -0.926 -0.505 DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 64 Average Difference: 0.158 +/- 3.107 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 72 Average Difference: -0.048 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 67 Average Difference: 0.127 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 0.847 ppm Count: 67 Average Difference: 0.023 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 62 Average Difference: -0.063 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 64 Average Difference: 0.059 +/- 0.495 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 121.978 -0.342 RESID 5 (D): HA 4.581 4.581 4.560 0.021 RESID 5 (D): C 175.317 175.317 175.843 -0.526 RESID 5 (D): CA 54.687 54.687 56.351 -1.664 RESID 5 (D): CB 41.260 41.260 41.555 -0.295 RESID 5 (D): H 8.370 8.370 8.215 0.155 RESID 6 (V): N 116.054 116.054 115.905 0.149 RESID 6 (V): HA 4.555 4.555 4.260 0.295 RESID 6 (V): C 174.969 174.969 174.619 0.350 RESID 6 (V): CA 60.949 60.949 59.791 1.158 RESID 6 (V): CB 35.032 35.032 36.197 -1.165 RESID 6 (V): H 7.702 7.702 7.492 0.210 RESID 7 (I): N 123.240 123.240 123.913 -0.673 RESID 7 (I): HA 4.382 4.382 4.341 0.041 RESID 7 (I): C 174.177 174.177 174.769 -0.592 RESID 7 (I): CA 60.100 60.100 58.929 1.171 RESID 7 (I): CB 40.712 40.712 37.597 3.115 RESID 7 (I): H 8.748 8.748 9.184 -0.436 RESID 8 (E): N 124.266 124.266 128.216 -3.950 RESID 8 (E): HA 5.350 5.350 4.921 0.429 RESID 8 (E): C 175.592 175.592 175.474 0.118 RESID 8 (E): CA 54.724 54.724 55.830 -1.106 RESID 8 (E): CB 33.510 33.510 30.414 3.096 RESID 8 (E): H 8.236 8.236 8.761 -0.525 RESID 9 (L): N 125.462 125.462 125.569 -0.107 RESID 9 (L): HA 4.777 4.777 4.766 0.011 RESID 9 (L): C 174.654 174.654 174.967 -0.313 RESID 9 (L): CA 53.872 53.872 53.525 0.347 RESID 9 (L): CB 47.173 47.173 47.159 0.014 RESID 9 (L): H 8.947 8.947 8.693 0.254 RESID 10 (E): N 119.884 119.884 119.796 0.088 RESID 10 (E): HA 5.176 5.176 5.062 0.114 RESID 10 (E): C 176.424 176.424 175.493 0.931 RESID 10 (E): CA 55.272 55.272 54.832 0.440 RESID 10 (E): CB 31.815 31.815 32.888 -1.073 RESID 10 (E): H 8.697 8.697 8.602 0.095 RESID 11 (G): N 107.302 107.302 110.624 -3.322 RESID 11 (G): C 171.493 171.493 173.277 -1.784 RESID 11 (G): CA 45.682 45.682 44.800 0.882 RESID 11 (G): H 8.896 8.896 8.813 0.083 RESID 12 (T): N 115.723 115.723 117.980 -2.257 RESID 12 (T): HA 5.057 5.057 4.942 0.115 RESID 12 (T): C 174.347 174.347 173.147 1.200 RESID 12 (T): CA 61.226 61.226 61.913 -0.687 RESID 12 (T): CB 71.245 71.245 71.747 -0.502 RESID 12 (T): H 8.551 8.551 9.080 -0.529 RESID 13 (V): N 127.141 127.141 127.201 -0.060 RESID 13 (V): HA 3.800 3.800 4.383 -0.583 RESID 13 (V): C 175.760 175.760 174.286 1.474 RESID 13 (V): CA 64.518 64.518 61.350 3.168 RESID 13 (V): CB 31.555 31.555 33.172 -1.617 RESID 13 (V): H 9.135 9.135 8.511 0.624 RESID 14 (L): N 129.942 129.942 129.957 -0.015 RESID 14 (L): HA 4.550 4.550 4.609 -0.059 RESID 14 (L): C 176.277 176.277 176.907 -0.630 RESID 14 (L): CA 55.675 55.675 56.402 -0.727 RESID 14 (L): CB 44.004 44.004 43.015 0.989 RESID 14 (L): H 9.536 9.536 9.061 0.475 RESID 15 (D): N 113.621 113.621 118.219 -4.598 RESID 15 (D): HA 4.978 4.978 5.051 -0.073 RESID 15 (D): C 174.864 174.864 175.127 -0.263 RESID 15 (D): CA 53.317 53.317 53.102 0.215 RESID 15 (D): CB 44.770 44.770 44.480 0.290 RESID 15 (D): H 7.609 7.609 7.841 -0.232 RESID 16 (T): N 115.901 115.901 112.476 3.425 RESID 16 (T): HA 4.298 4.298 4.118 0.180 RESID 16 (T): C 172.704 172.704 173.877 -1.173 RESID 16 (T): CA 60.251 60.251 61.486 -1.235 RESID 16 (T): CB 69.494 69.494 69.216 0.278 RESID 16 (T): H 8.841 8.841 8.329 0.512 RESID 17 (L): N 125.747 125.747 126.322 -0.575 RESID 17 (L): HA 4.683 4.683 4.744 -0.061 RESID 17 (L): C 174.509 174.509 175.230 -0.721 RESID 17 (L): CA 52.794 52.794 51.407 1.387 RESID 17 (L): CB 42.581 42.581 42.408 0.173 RESID 17 (L): H 7.913 7.913 8.029 -0.116 RESID 18 (P): HA 4.324 4.324 4.194 0.130 RESID 18 (P): C 175.973 175.973 176.754 -0.781 RESID 18 (P): CA 63.149 63.149 63.621 -0.472 RESID 18 (P): CB 32.228 32.228 32.013 0.215 RESID 19 (N): N 115.147 115.147 118.538 -3.391 RESID 19 (N): HA 4.231 4.231 4.316 -0.085 RESID 19 (N): C 174.180 174.180 174.739 -0.559 RESID 19 (N): CA 54.099 54.099 53.580 0.519 RESID 19 (N): CB 36.910 36.910 37.908 -0.999 RESID 19 (N): H 8.598 8.598 8.775 -0.177 RESID 20 (A): N 116.191 116.191 114.436 1.755 RESID 20 (A): HA 3.801 3.801 3.585 0.216 RESID 20 (A): C 174.990 174.990 175.207 -0.217 RESID 20 (A): CA 52.956 52.956 52.946 0.010 RESID 20 (A): CB 16.543 16.543 17.304 -0.761 RESID 20 (A): H 8.335 8.335 7.900 0.435 RESID 21 (M): N 113.560 113.560 116.756 -3.196 RESID 21 (M): HA 5.124 5.124 4.898 0.226 RESID 21 (M): C 175.205 175.205 174.437 0.768 RESID 21 (M): CA 54.597 54.597 54.148 0.449 RESID 21 (M): CB 35.150 35.150 35.631 -0.481 RESID 21 (M): H 6.302 6.302 7.085 -0.783 RESID 22 (F): N 117.199 117.199 119.618 -2.419 RESID 22 (F): HA 4.918 4.918 4.937 -0.019 RESID 22 (F): C 174.697 174.697 174.157 0.540 RESID 22 (F): CA 57.132 57.132 56.842 0.290 RESID 22 (F): CB 43.134 43.134 43.627 -0.493 RESID 22 (F): H 9.007 9.007 9.420 -0.413 RESID 23 (K): N 122.934 122.934 124.583 -1.649 RESID 23 (K): HA 5.117 5.117 4.859 0.258 RESID 23 (K): C 175.853 175.853 174.971 0.882 RESID 23 (K): CA 55.596 55.596 55.821 -0.225 RESID 23 (K): CB 34.022 34.022 33.248 0.774 RESID 23 (K): H 8.340 8.340 8.609 -0.269 RESID 24 (V): N 128.487 128.487 127.182 1.305 RESID 24 (V): HA 4.641 4.641 4.529 0.112 RESID 24 (V): C 173.199 173.199 174.563 -1.364 RESID 24 (V): CA 60.705 60.705 61.366 -0.661 RESID 24 (V): CB 35.609 35.609 33.925 1.684 RESID 24 (V): H 9.123 9.123 9.223 -0.100 RESID 25 (E): N 127.440 127.440 126.806 0.634 RESID 25 (E): HA 4.713 4.713 5.189 -0.476 RESID 25 (E): C 176.358 176.358 176.470 -0.112 RESID 25 (E): CA 54.907 54.907 54.498 0.409 RESID 25 (E): CB 31.639 31.639 31.361 0.278 RESID 25 (E): H 9.017 9.017 9.022 -0.005 RESID 26 (L): N 128.629 128.629 126.372 2.257 RESID 26 (L): HA 4.804 4.804 4.327 0.477 RESID 26 (L): C 179.339 179.339 178.472 0.867 RESID 26 (L): CA 54.822 54.822 55.959 -1.137 RESID 26 (L): CB 43.568 43.568 42.345 1.223 RESID 26 (L): H 9.101 9.101 9.227 -0.126 RESID 27 (E): N 119.613 119.613 121.816 -2.203 RESID 27 (E): HA 4.162 4.162 4.091 0.071 RESID 27 (E): C 175.724 175.724 177.529 -1.805 RESID 27 (E): CA 58.389 58.389 58.666 -0.277 RESID 27 (E): CB 29.682 29.682 28.909 0.773 RESID 27 (E): H 8.794 8.794 8.490 0.304 RESID 28 (N): N 114.625 114.625 116.472 -1.847 RESID 28 (N): HA 4.611 4.611 4.655 -0.044 RESID 28 (N): C 176.299 176.299 176.474 -0.175 RESID 28 (N): CA 52.481 52.481 53.242 -0.761 RESID 28 (N): CB 37.706 37.706 38.911 -1.205 RESID 28 (N): H 7.183 7.183 8.045 -0.862 RESID 29 (G): N 107.903 107.903 108.577 -0.674 RESID 29 (G): C 174.243 174.243 173.595 0.648 RESID 29 (G): CA 45.307 45.307 45.626 -0.319 RESID 29 (G): H 6.899 6.899 8.092 -1.193 RESID 30 (H): N 118.953 118.953 119.876 -0.923 RESID 30 (H): HA 4.664 4.664 4.702 -0.038 RESID 30 (H): C 173.476 173.476 173.645 -0.169 RESID 30 (H): CA 55.947 55.947 55.080 0.867 RESID 30 (H): CB 30.161 30.161 31.809 -1.648 RESID 30 (H): H 7.739 7.739 7.748 -0.009 RESID 31 (E): N 123.512 123.512 126.008 -2.496 RESID 31 (E): HA 5.241 5.241 5.060 0.181 RESID 31 (E): C 176.181 176.181 175.488 0.693 RESID 31 (E): CA 55.088 55.088 55.279 -0.191 RESID 31 (E): CB 31.883 31.883 30.620 1.263 RESID 31 (E): H 8.495 8.495 8.584 -0.089 RESID 32 (I): N 117.654 117.654 117.999 -0.345 RESID 32 (I): HA 4.714 4.714 5.186 -0.472 RESID 32 (I): C 174.438 174.438 174.051 0.387 RESID 32 (I): CA 59.190 59.190 59.590 -0.400 RESID 32 (I): CB 43.234 43.234 42.164 1.070 RESID 32 (I): H 9.005 9.005 9.156 -0.151 RESID 33 (L): N 122.166 122.166 125.256 -3.090 RESID 33 (L): HA 5.217 5.217 5.448 -0.231 RESID 33 (L): C 176.190 176.190 176.158 0.032 RESID 33 (L): CA 53.843 53.843 53.371 0.472 RESID 33 (L): CB 43.758 43.758 42.938 0.820 RESID 33 (L): H 7.713 7.713 7.995 -0.282 RESID 34 (A): N 125.096 125.096 125.283 -0.187 RESID 34 (A): HA 5.492 5.492 5.280 0.212 RESID 34 (A): C 175.700 175.700 175.148 0.552 RESID 34 (A): CA 50.257 50.257 50.173 0.084 RESID 34 (A): CB 23.151 23.151 23.157 -0.006 RESID 34 (A): H 9.442 9.442 9.133 0.309 RESID 35 (H): N 117.670 117.670 120.128 -2.458 RESID 35 (H): HA 5.508 5.508 5.481 0.027 RESID 35 (H): C 174.787 174.787 175.182 -0.395 RESID 35 (H): CA 54.429 54.429 55.050 -0.621 RESID 35 (H): CB 33.178 33.178 33.758 -0.580 RESID 35 (H): H 7.751 7.751 8.769 -1.018 RESID 36 (V): N 119.236 119.236 120.805 -1.569 RESID 36 (V): HA 4.402 4.402 4.306 0.096 RESID 36 (V): C 175.551 175.551 175.781 -0.230 RESID 36 (V): CA 62.333 62.333 61.373 0.960 RESID 36 (V): CB 33.389 33.389 32.920 0.469 RESID 36 (V): H 9.217 9.217 7.601 1.616 RESID 37 (S): N 119.884 119.884 118.226 1.658 RESID 37 (S): HA 4.425 4.425 4.435 -0.010 RESID 37 (S): C 175.003 175.003 176.098 -1.095 RESID 37 (S): CA 57.971 57.971 58.371 -0.400 RESID 37 (S): CB 64.761 64.761 64.539 0.222 RESID 37 (S): H 8.375 8.375 8.084 0.291 RESID 38 (G): N 122.166 122.166 108.855 13.311 RESID 38 (G): C 175.253 175.253 175.825 -0.572 RESID 38 (G): CA 46.755 46.755 46.869 -0.114 RESID 38 (G): H 8.822 8.822 8.932 -0.110 RESID 39 (K): N 120.070 120.070 121.373 -1.303 RESID 39 (K): HA 4.057 4.057 4.154 -0.097 RESID 39 (K): C 177.734 177.734 178.319 -0.585 RESID 39 (K): CA 58.036 58.036 58.229 -0.193 RESID 39 (K): CB 32.988 32.988 32.534 0.454 RESID 39 (K): H 8.135 8.135 7.463 0.672 RESID 40 (I): N 117.925 117.925 119.135 -1.210 RESID 40 (I): HA 4.030 4.030 4.037 -0.007 RESID 40 (I): C 176.736 176.736 177.870 -1.134 RESID 40 (I): CA 61.757 61.757 64.012 -2.255 RESID 40 (I): CB 37.802 37.802 38.014 -0.212 RESID 40 (I): H 7.416 7.416 7.551 -0.135 RESID 41 (R): N 122.141 122.141 120.485 1.656 RESID 41 (R): HA 4.106 4.106 4.112 -0.006 RESID 41 (R): C 177.543 177.543 177.751 -0.208 RESID 41 (R): CA 58.036 58.036 58.972 -0.937 RESID 41 (R): CB 30.110 30.110 30.728 -0.618 RESID 41 (R): H 7.912 7.912 7.489 0.423 RESID 42 (M): N 118.223 118.223 115.564 2.659 RESID 42 (M): HA 4.281 4.281 4.444 -0.163 RESID 42 (M): C 175.862 175.862 176.920 -1.058 RESID 42 (M): CA 56.299 56.299 55.901 0.398 RESID 42 (M): CB 32.465 32.465 32.441 0.024 RESID 42 (M): H 8.090 8.090 7.987 0.103 RESID 43 (N): N 117.020 117.020 115.795 1.225 RESID 43 (N): HA 4.622 4.622 4.818 -0.196 RESID 43 (N): C 174.616 174.616 174.472 0.144 RESID 43 (N): CA 53.276 53.276 51.795 1.481 RESID 43 (N): CB 38.831 38.831 40.307 -1.476 RESID 43 (N): H 7.843 7.843 7.551 0.292 RESID 44 (Y): N 117.998 117.998 115.069 2.929 RESID 44 (Y): HA 4.347 4.347 4.311 0.036 RESID 44 (Y): C 175.211 175.211 176.651 -1.440 RESID 44 (Y): CA 58.652 58.652 59.162 -0.510 RESID 44 (Y): CB 37.603 37.603 38.065 -0.462 RESID 44 (Y): H 7.712 7.712 8.068 -0.356 RESID 45 (I): N 120.711 120.711 117.574 3.137 RESID 45 (I): HA 3.943 3.943 4.275 -0.332 RESID 45 (I): C 173.895 173.895 174.563 -0.668 RESID 45 (I): CA 61.254 61.254 60.968 0.286 RESID 45 (I): CB 38.574 38.574 36.399 2.175 RESID 45 (I): H 7.466 7.466 7.324 0.142 RESID 46 (R): N 124.912 124.912 125.559 -0.647 RESID 46 (R): HA 4.384 4.384 4.777 -0.393 RESID 46 (R): C 174.759 174.759 175.319 -0.560 RESID 46 (R): CA 55.534 55.534 54.571 0.963 RESID 46 (R): CB 30.762 30.762 33.929 -3.167 RESID 46 (R): H 8.077 8.077 7.695 0.382 RESID 47 (I): N 125.326 125.326 122.162 3.164 RESID 47 (I): HA 4.024 4.024 4.071 -0.047 RESID 47 (I): C 173.922 173.922 175.597 -1.675 RESID 47 (I): CA 60.862 60.862 59.178 1.684 RESID 47 (I): CB 37.726 37.726 37.026 0.700 RESID 47 (I): H 7.966 7.966 8.376 -0.410 RESID 48 (L): N 128.989 128.989 128.958 0.031 RESID 48 (L): HA 4.864 4.864 4.901 -0.037 RESID 48 (L): C 174.217 174.217 174.586 -0.369 RESID 48 (L): CA 51.715 51.715 51.553 0.162 RESID 48 (L): CB 43.523 43.523 43.716 -0.193 RESID 48 (L): H 8.765 8.765 8.295 0.470 RESID 49 (P): HA 3.858 3.858 4.211 -0.353 RESID 49 (P): C 176.960 176.960 177.543 -0.583 RESID 49 (P): CA 63.941 63.941 64.180 -0.239 RESID 49 (P): CB 31.256 31.256 31.586 -0.330 RESID 50 (G): N 114.638 114.638 113.792 0.846 RESID 50 (G): C 174.448 174.448 174.433 0.015 RESID 50 (G): CA 44.707 44.707 44.788 -0.081 RESID 50 (G): H 9.317 9.317 9.092 0.225 RESID 51 (D): N 121.882 121.882 122.447 -0.565 RESID 51 (D): HA 4.533 4.533 4.647 -0.114 RESID 51 (D): C 175.327 175.327 175.064 0.263 RESID 51 (D): CA 55.393 55.393 54.128 1.265 RESID 51 (D): CB 41.197 41.197 42.172 -0.975 RESID 51 (D): H 8.099 8.099 7.864 0.235 RESID 52 (K): N 121.338 121.338 120.432 0.906 RESID 52 (K): HA 5.087 5.087 5.038 0.049 RESID 52 (K): C 176.315 176.315 175.838 0.477 RESID 52 (K): CA 54.652 54.652 54.112 0.540 RESID 52 (K): CB 32.597 32.597 33.355 -0.758 RESID 52 (K): H 8.410 8.410 8.597 -0.187 RESID 53 (V): N 114.761 114.761 121.499 -6.738 RESID 53 (V): HA 5.250 5.250 4.930 0.320 RESID 53 (V): C 174.278 174.278 174.628 -0.350 RESID 53 (V): CA 57.980 57.980 59.996 -2.016 RESID 53 (V): CB 36.262 36.262 35.438 0.824 RESID 53 (V): H 8.693 8.693 8.552 0.141 RESID 54 (T): N 117.231 117.231 121.711 -4.480 RESID 54 (T): HA 4.837 4.837 4.892 -0.055 RESID 54 (T): C 173.923 173.923 173.056 0.867 RESID 54 (T): CA 62.448 62.448 63.056 -0.608 RESID 54 (T): CB 69.891 69.891 69.749 0.142 RESID 54 (T): H 8.296 8.296 8.852 -0.556 RESID 55 (V): N 124.203 124.203 126.379 -2.176 RESID 55 (V): HA 4.832 4.832 5.158 -0.326 RESID 55 (V): C 174.106 174.106 174.007 0.099 RESID 55 (V): CA 59.551 59.551 59.148 0.403 RESID 55 (V): CB 34.576 34.576 35.335 -0.759 RESID 55 (V): H 9.331 9.331 9.118 0.213 RESID 56 (E): N 123.984 123.984 127.883 -3.899 RESID 56 (E): HA 5.220 5.220 5.464 -0.244 RESID 56 (E): C 176.645 176.645 175.486 1.159 RESID 56 (E): CA 54.402 54.402 54.447 -0.045 RESID 56 (E): CB 32.700 32.700 31.184 1.516 RESID 56 (E): H 9.143 9.143 8.689 0.454 RESID 57 (M): N 123.465 123.465 122.891 0.574 RESID 57 (M): HA 4.795 4.795 4.999 -0.204 RESID 57 (M): C 174.899 174.899 175.361 -0.462 RESID 57 (M): CA 54.339 54.339 54.014 0.325 RESID 57 (M): CB 36.252 36.252 37.420 -1.168 RESID 57 (M): H 9.173 9.173 9.074 0.099 RESID 58 (S): N 117.390 117.390 117.474 -0.084 RESID 58 (S): HA 5.039 5.039 4.879 0.160 RESID 58 (S): C 174.693 174.693 174.194 0.499 RESID 58 (S): CA 54.932 54.932 56.801 -1.869 RESID 58 (S): CB 64.587 64.587 62.634 1.953 RESID 58 (S): H 9.184 9.184 8.782 0.402 RESID 59 (P): HA 4.106 4.106 4.318 -0.212 RESID 59 (P): C 176.290 176.290 176.761 -0.471 RESID 59 (P): CA 63.853 63.853 64.921 -1.068 RESID 59 (P): CB 31.766 31.766 31.934 -0.168 RESID 60 (Y): N 113.938 113.938 118.058 -4.120 RESID 60 (Y): HA 4.489 4.489 4.545 -0.056 RESID 60 (Y): C 175.439 175.439 176.016 -0.577 RESID 60 (Y): CA 57.342 57.342 58.867 -1.525 RESID 60 (Y): CB 38.293 38.293 39.259 -0.966 RESID 60 (Y): H 7.307 7.307 8.284 -0.977 RESID 61 (D): N 118.283 118.283 119.012 -0.729 RESID 61 (D): HA 4.767 4.767 4.513 0.254 RESID 61 (D): C 174.996 174.996 176.925 -1.929 RESID 61 (D): CA 53.842 53.842 54.501 -0.659 RESID 61 (D): CB 41.422 41.422 42.646 -1.224 RESID 61 (D): H 7.418 7.418 7.928 -0.510 RESID 62 (L): N 124.044 124.044 117.723 6.321 RESID 62 (L): HA 4.487 4.487 3.919 0.568 RESID 62 (L): C 177.109 177.109 175.957 1.152 RESID 62 (L): CA 55.230 55.230 55.717 -0.486 RESID 62 (L): CB 40.930 40.930 39.813 1.117 RESID 62 (L): H 8.743 8.743 8.215 0.528 RESID 63 (T): N 107.624 107.624 113.137 -5.513 RESID 63 (T): HA 4.608 4.608 4.670 -0.062 RESID 63 (T): C 174.873 174.873 173.627 1.246 RESID 63 (T): CA 62.686 62.686 62.382 0.304 RESID 63 (T): CB 70.393 70.393 70.850 -0.457 RESID 63 (T): H 8.415 8.415 8.994 -0.579 RESID 64 (R): N 120.138 120.138 119.541 0.597 RESID 64 (R): HA 5.619 5.619 5.303 0.316 RESID 64 (R): C 174.858 174.858 174.981 -0.123 RESID 64 (R): CA 54.218 54.218 53.803 0.415 RESID 64 (R): CB 34.526 34.526 34.746 -0.220 RESID 64 (R): H 7.200 7.200 8.905 -1.705 RESID 65 (G): N 106.034 106.034 106.360 -0.326 RESID 65 (G): C 171.075 171.075 171.879 -0.804 RESID 65 (G): CA 45.353 45.353 45.789 -0.436 RESID 65 (G): H 8.618 8.618 7.875 0.743 RESID 66 (R): N 118.635 118.635 119.185 -0.550 RESID 66 (R): HA 4.986 4.986 5.513 -0.527 RESID 66 (R): C 175.345 175.345 174.460 0.885 RESID 66 (R): CA 53.691 53.691 54.102 -0.411 RESID 66 (R): CB 33.411 33.411 34.909 -1.498 RESID 66 (R): H 8.621 8.621 8.466 0.155 RESID 67 (I): N 125.220 125.220 125.130 0.090 RESID 67 (I): HA 4.402 4.402 4.833 -0.431 RESID 67 (I): C 176.084 176.084 175.850 0.234 RESID 67 (I): CA 62.299 62.299 60.544 1.755 RESID 67 (I): CB 39.359 39.359 38.115 1.244 RESID 67 (I): H 9.083 9.083 8.871 0.212 RESID 68 (T): N 117.584 117.584 121.787 -4.203 RESID 68 (T): HA 4.435 4.435 4.549 -0.114 RESID 68 (T): C 174.406 174.406 173.867 0.539 RESID 68 (T): CA 61.164 61.164 62.184 -1.020 RESID 68 (T): CB 69.514 69.514 70.589 -1.075 RESID 68 (T): H 8.691 8.691 8.358 0.333 RESID 69 (Y): N 120.904 120.904 122.584 -1.680 RESID 69 (Y): HA 4.353 4.353 4.756 -0.403 RESID 69 (Y): C 172.657 172.657 173.163 -0.506 RESID 69 (Y): CA 58.734 58.734 56.947 1.787 RESID 69 (Y): CB 41.431 41.431 41.857 -0.426 RESID 69 (Y): H 7.479 7.479 7.493 -0.014 RESID 70 (R): N 125.781 125.781 123.626 2.155 RESID 70 (R): HA 4.691 4.691 4.789 -0.098 RESID 70 (R): C 174.016 174.016 174.356 -0.340 RESID 70 (R): CA 54.661 54.661 54.645 0.016 RESID 70 (R): CB 31.816 31.816 33.439 -1.623 RESID 70 (R): H 7.439 7.439 7.431 0.008 RESID 71 (Y): N 124.942 124.942 124.524 0.418 RESID 71 (Y): HA 4.251 4.251 4.452 -0.201 RESID 71 (Y): C 175.278 175.278 174.679 0.599 RESID 71 (Y): CA 58.445 58.445 58.176 0.269 RESID 71 (Y): CB 38.803 38.803 39.968 -1.165 RESID 71 (Y): H 8.478 8.478 8.790 -0.312 N HA C CA CB H RESID 6 (V): 0.149 0.295 0.350 1.158 -1.165 0.210 RESID 7 (I): -0.673 0.041 -0.592 1.171 3.115 -0.436 RESID 8 (E): -3.950 0.429 0.118 -1.106 3.096 -0.525 RESID 9 (L): -0.107 0.011 -0.313 0.347 0.014 0.254 RESID 10 (E): 0.088 0.114 0.931 0.440 -1.073 0.095 RESID 11 (G): -3.322 ----- -1.784 0.882 ----- 0.083 RESID 12 (T): -2.257 0.115 1.200 -0.687 -0.502 -0.529 RESID 13 (V): -0.060 -0.583 1.474 3.168 -1.617 0.624 RESID 14 (L): -0.015 -0.059 -0.630 -0.727 0.989 0.475 RESID 15 (D): -4.598 -0.073 -0.263 0.215 0.290 -0.232 RESID 16 (T): 3.425 0.180 -1.173 -1.235 0.278 0.512 RESID 17 (L): -0.575 -0.061 -0.721 1.387 0.173 -0.116 RESID 18 (P): ----- 0.130 -0.781 -0.472 0.215 ----- RESID 19 (N): -3.391 -0.085 -0.559 0.519 -0.999 -0.177 RESID 20 (A): 1.755 0.216 -0.217 0.010 -0.761 0.435 RESID 21 (M): -3.196 0.226 0.768 0.449 -0.481 -0.783 RESID 22 (F): -2.419 -0.019 0.540 0.290 -0.493 -0.413 RESID 23 (K): -1.649 0.258 0.882 -0.225 0.774 -0.269 RESID 24 (V): 1.305 0.112 -1.364 -0.661 1.684 -0.100 RESID 25 (E): 0.634 -0.476 -0.112 0.409 0.278 -0.005 RESID 26 (L): 2.257 0.477 0.867 -1.137 1.223 -0.126 RESID 27 (E): -2.203 0.071 -1.805 -0.277 0.773 0.304 RESID 28 (N): -1.847 -0.044 -0.175 -0.761 -1.205 -0.862 RESID 29 (G): -0.674 ----- 0.648 -0.319 ----- -1.193 RESID 30 (H): -0.923 -0.038 -0.169 0.867 -1.648 -0.009 RESID 31 (E): -2.496 0.181 0.693 -0.191 1.263 -0.089 RESID 32 (I): -0.345 -0.472 0.387 -0.400 1.070 -0.151 RESID 33 (L): -3.090 -0.231 0.032 0.472 0.820 -0.282 RESID 34 (A): -0.187 0.212 0.552 0.084 -0.006 0.309 RESID 35 (H): -2.458 0.027 -0.395 -0.621 -0.580 -1.018 RESID 36 (V): -1.569 0.096 -0.230 0.960 0.469 1.616 RESID 37 (S): 1.658 -0.010 -1.095 -0.400 0.222 0.291 RESID 38 (G): 13.311 ----- -0.572 -0.114 ----- -0.110 RESID 39 (K): -1.303 -0.097 -0.585 -0.193 0.454 0.672 RESID 40 (I): -1.210 -0.007 -1.134 -2.255 -0.212 -0.135 RESID 41 (R): 1.656 -0.006 -0.208 -0.937 -0.618 0.423 RESID 42 (M): 2.659 -0.163 -1.058 0.398 0.024 0.103 RESID 43 (N): 1.225 -0.196 0.144 1.481 -1.476 0.292 RESID 44 (Y): 2.929 0.036 -1.440 -0.510 -0.462 -0.356 RESID 45 (I): 3.137 -0.332 -0.668 0.286 2.175 0.142 RESID 46 (R): -0.647 -0.393 -0.560 0.963 -3.167 0.382 RESID 47 (I): 3.164 -0.047 -1.675 1.684 0.700 -0.410 RESID 48 (L): 0.031 -0.037 -0.369 0.162 -0.193 0.470 RESID 49 (P): ----- -0.353 -0.583 -0.239 -0.330 ----- RESID 50 (G): 0.846 ----- 0.015 -0.081 ----- 0.225 RESID 51 (D): -0.565 -0.114 0.263 1.265 -0.975 0.235 RESID 52 (K): 0.906 0.049 0.477 0.540 -0.758 -0.187 RESID 53 (V): -6.738 0.320 -0.350 -2.016 0.824 0.141 RESID 54 (T): -4.480 -0.055 0.867 -0.608 0.142 -0.556 RESID 55 (V): -2.176 -0.326 0.099 0.403 -0.759 0.213 RESID 56 (E): -3.899 -0.244 1.159 -0.045 1.516 0.454 RESID 57 (M): 0.574 -0.204 -0.462 0.325 -1.168 0.099 RESID 58 (S): -0.084 0.160 0.499 -1.869 1.953 0.402 RESID 59 (P): ----- -0.212 -0.471 -1.068 -0.168 ----- RESID 60 (Y): -4.120 -0.056 -0.577 -1.525 -0.966 -0.977 RESID 61 (D): -0.729 0.254 -1.929 -0.659 -1.224 -0.510 RESID 62 (L): 6.321 0.568 1.152 -0.486 1.117 0.528 RESID 63 (T): -5.513 -0.062 1.246 0.304 -0.457 -0.579 RESID 64 (R): 0.597 0.316 -0.123 0.415 -0.220 -1.705 RESID 65 (G): -0.326 ----- -0.804 -0.436 ----- 0.743 RESID 66 (R): -0.550 -0.527 0.885 -0.411 -1.498 0.155 RESID 67 (I): 0.090 -0.431 0.234 1.755 1.244 0.212 RESID 68 (T): -4.203 -0.114 0.539 -1.020 -1.075 0.333 RESID 69 (Y): -1.680 -0.403 -0.506 1.787 -0.426 -0.014 RESID 70 (R): 2.155 -0.098 -0.340 0.016 -1.623 0.008 RESID 71 (Y): 0.418 -0.201 0.599 0.269 -1.165 -0.312 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 64 Average Difference: 0.457 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 72 Average Difference: -0.029 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.812 ppm Count: 67 Average Difference: 0.145 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 67 Average Difference: 0.007 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 62 Average Difference: 0.046 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 64 Average Difference: 0.025 +/- 0.519 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 118.944 2.692 RESID 5 (D): HA 4.581 4.581 4.795 -0.214 RESID 5 (D): C 175.317 175.317 175.673 -0.356 RESID 5 (D): CA 54.687 54.687 55.016 -0.329 RESID 5 (D): CB 41.260 41.260 41.983 -0.723 RESID 5 (D): H 8.370 8.370 8.545 -0.175 RESID 6 (V): N 116.054 116.054 118.349 -2.295 RESID 6 (V): HA 4.555 4.555 4.139 0.416 RESID 6 (V): C 174.969 174.969 175.199 -0.230 RESID 6 (V): CA 60.949 60.949 61.230 -0.281 RESID 6 (V): CB 35.032 35.032 33.861 1.171 RESID 6 (V): H 7.702 7.702 7.461 0.241 RESID 7 (I): N 123.240 123.240 125.922 -2.682 RESID 7 (I): HA 4.382 4.382 4.416 -0.034 RESID 7 (I): C 174.177 174.177 174.656 -0.479 RESID 7 (I): CA 60.100 60.100 59.151 0.949 RESID 7 (I): CB 40.712 40.712 40.968 -0.256 RESID 7 (I): H 8.748 8.748 9.159 -0.410 RESID 8 (E): N 124.266 124.266 125.549 -1.283 RESID 8 (E): HA 5.350 5.350 5.109 0.241 RESID 8 (E): C 175.592 175.592 175.186 0.406 RESID 8 (E): CA 54.724 54.724 54.930 -0.206 RESID 8 (E): CB 33.510 33.510 30.004 3.506 RESID 8 (E): H 8.236 8.236 8.556 -0.320 RESID 9 (L): N 125.462 125.462 125.293 0.169 RESID 9 (L): HA 4.777 4.777 4.845 -0.068 RESID 9 (L): C 174.654 174.654 175.880 -1.226 RESID 9 (L): CA 53.872 53.872 53.178 0.694 RESID 9 (L): CB 47.173 47.173 45.726 1.447 RESID 9 (L): H 8.947 8.947 8.978 -0.031 RESID 10 (E): N 119.884 119.884 119.063 0.821 RESID 10 (E): HA 5.176 5.176 5.482 -0.306 RESID 10 (E): C 176.424 176.424 176.149 0.275 RESID 10 (E): CA 55.272 55.272 54.638 0.634 RESID 10 (E): CB 31.815 31.815 32.219 -0.404 RESID 10 (E): H 8.697 8.697 8.553 0.144 RESID 11 (G): N 107.302 107.302 108.964 -1.662 RESID 11 (G): C 171.493 171.493 172.534 -1.041 RESID 11 (G): CA 45.682 45.682 45.120 0.562 RESID 11 (G): H 8.896 8.896 8.023 0.873 RESID 12 (T): N 115.723 115.723 117.222 -1.499 RESID 12 (T): HA 5.057 5.057 5.240 -0.183 RESID 12 (T): C 174.347 174.347 173.637 0.710 RESID 12 (T): CA 61.226 61.226 61.746 -0.520 RESID 12 (T): CB 71.245 71.245 70.884 0.361 RESID 12 (T): H 8.551 8.551 8.943 -0.392 RESID 13 (V): N 127.141 127.141 127.451 -0.310 RESID 13 (V): HA 3.800 3.800 4.500 -0.700 RESID 13 (V): C 175.760 175.760 174.941 0.819 RESID 13 (V): CA 64.518 64.518 60.827 3.691 RESID 13 (V): CB 31.555 31.555 33.147 -1.592 RESID 13 (V): H 9.135 9.135 8.689 0.446 RESID 14 (L): N 129.942 129.942 129.083 0.859 RESID 14 (L): HA 4.550 4.550 4.476 0.074 RESID 14 (L): C 176.277 176.277 177.081 -0.804 RESID 14 (L): CA 55.675 55.675 56.411 -0.736 RESID 14 (L): CB 44.004 44.004 42.717 1.287 RESID 14 (L): H 9.536 9.536 8.941 0.595 RESID 15 (D): N 113.621 113.621 115.376 -1.755 RESID 15 (D): HA 4.978 4.978 4.736 0.242 RESID 15 (D): C 174.864 174.864 173.925 0.939 RESID 15 (D): CA 53.317 53.317 53.404 -0.087 RESID 15 (D): CB 44.770 44.770 43.897 0.873 RESID 15 (D): H 7.609 7.609 7.480 0.129 RESID 16 (T): N 115.901 115.901 113.770 2.131 RESID 16 (T): HA 4.298 4.298 4.016 0.282 RESID 16 (T): C 172.704 172.704 174.530 -1.826 RESID 16 (T): CA 60.251 60.251 61.015 -0.764 RESID 16 (T): CB 69.494 69.494 69.100 0.394 RESID 16 (T): H 8.841 8.841 8.132 0.709 RESID 17 (L): N 125.747 125.747 126.105 -0.358 RESID 17 (L): HA 4.683 4.683 4.781 -0.098 RESID 17 (L): C 174.509 174.509 175.548 -1.039 RESID 17 (L): CA 52.794 52.794 52.102 0.692 RESID 17 (L): CB 42.581 42.581 41.614 0.967 RESID 17 (L): H 7.913 7.913 8.771 -0.858 RESID 18 (P): HA 4.324 4.324 4.313 0.011 RESID 18 (P): C 175.973 175.973 176.735 -0.762 RESID 18 (P): CA 63.149 63.149 64.125 -0.976 RESID 18 (P): CB 32.228 32.228 31.962 0.266 RESID 19 (N): N 115.147 115.147 116.067 -0.920 RESID 19 (N): HA 4.231 4.231 4.368 -0.137 RESID 19 (N): C 174.180 174.180 175.145 -0.965 RESID 19 (N): CA 54.099 54.099 54.003 0.096 RESID 19 (N): CB 36.910 36.910 37.235 -0.325 RESID 19 (N): H 8.598 8.598 8.872 -0.274 RESID 20 (A): N 116.191 116.191 116.224 -0.033 RESID 20 (A): HA 3.801 3.801 3.935 -0.134 RESID 20 (A): C 174.990 174.990 175.523 -0.533 RESID 20 (A): CA 52.956 52.956 53.230 -0.274 RESID 20 (A): CB 16.543 16.543 17.764 -1.221 RESID 20 (A): H 8.335 8.335 8.098 0.237 RESID 21 (M): N 113.560 113.560 116.182 -2.622 RESID 21 (M): HA 5.124 5.124 5.544 -0.420 RESID 21 (M): C 175.205 175.205 175.702 -0.497 RESID 21 (M): CA 54.597 54.597 53.045 1.552 RESID 21 (M): CB 35.150 35.150 33.603 1.547 RESID 21 (M): H 6.302 6.302 7.505 -1.203 RESID 22 (F): N 117.199 117.199 121.177 -3.978 RESID 22 (F): HA 4.918 4.918 4.834 0.084 RESID 22 (F): C 174.697 174.697 174.438 0.259 RESID 22 (F): CA 57.132 57.132 55.641 1.491 RESID 22 (F): CB 43.134 43.134 41.918 1.216 RESID 22 (F): H 9.007 9.007 9.551 -0.544 RESID 23 (K): N 122.934 122.934 125.563 -2.629 RESID 23 (K): HA 5.117 5.117 4.884 0.233 RESID 23 (K): C 175.853 175.853 174.805 1.048 RESID 23 (K): CA 55.596 55.596 55.846 -0.250 RESID 23 (K): CB 34.022 34.022 32.991 1.031 RESID 23 (K): H 8.340 8.340 8.969 -0.629 RESID 24 (V): N 128.487 128.487 127.215 1.272 RESID 24 (V): HA 4.641 4.641 4.730 -0.089 RESID 24 (V): C 173.199 173.199 174.556 -1.357 RESID 24 (V): CA 60.705 60.705 60.221 0.484 RESID 24 (V): CB 35.609 35.609 34.213 1.396 RESID 24 (V): H 9.123 9.123 8.865 0.258 RESID 25 (E): N 127.440 127.440 126.208 1.232 RESID 25 (E): HA 4.713 4.713 5.155 -0.442 RESID 25 (E): C 176.358 176.358 176.383 -0.025 RESID 25 (E): CA 54.907 54.907 54.725 0.182 RESID 25 (E): CB 31.639 31.639 31.371 0.268 RESID 25 (E): H 9.017 9.017 9.092 -0.075 RESID 26 (L): N 128.629 128.629 125.791 2.838 RESID 26 (L): HA 4.804 4.804 4.448 0.356 RESID 26 (L): C 179.339 179.339 178.980 0.359 RESID 26 (L): CA 54.822 54.822 55.696 -0.874 RESID 26 (L): CB 43.568 43.568 42.496 1.072 RESID 26 (L): H 9.101 9.101 8.975 0.126 RESID 27 (E): N 119.613 119.613 121.230 -1.617 RESID 27 (E): HA 4.162 4.162 4.063 0.099 RESID 27 (E): C 175.724 175.724 177.630 -1.906 RESID 27 (E): CA 58.389 58.389 58.927 -0.538 RESID 27 (E): CB 29.682 29.682 29.082 0.600 RESID 27 (E): H 8.794 8.794 8.555 0.239 RESID 28 (N): N 114.625 114.625 117.621 -2.996 RESID 28 (N): HA 4.611 4.611 4.662 -0.051 RESID 28 (N): C 176.299 176.299 176.225 0.074 RESID 28 (N): CA 52.481 52.481 53.282 -0.801 RESID 28 (N): CB 37.706 37.706 38.696 -0.990 RESID 28 (N): H 7.183 7.183 7.990 -0.807 RESID 29 (G): N 107.903 107.903 107.449 0.454 RESID 29 (G): C 174.243 174.243 173.463 0.780 RESID 29 (G): CA 45.307 45.307 45.438 -0.131 RESID 29 (G): H 6.899 6.899 7.858 -0.959 RESID 30 (H): N 118.953 118.953 119.625 -0.672 RESID 30 (H): HA 4.664 4.664 4.751 -0.087 RESID 30 (H): C 173.476 173.476 173.544 -0.068 RESID 30 (H): CA 55.947 55.947 55.388 0.559 RESID 30 (H): CB 30.161 30.161 31.479 -1.318 RESID 30 (H): H 7.739 7.739 8.134 -0.395 RESID 31 (E): N 123.512 123.512 124.247 -0.735 RESID 31 (E): HA 5.241 5.241 4.917 0.324 RESID 31 (E): C 176.181 176.181 175.242 0.939 RESID 31 (E): CA 55.088 55.088 55.357 -0.269 RESID 31 (E): CB 31.883 31.883 30.774 1.109 RESID 31 (E): H 8.495 8.495 8.522 -0.027 RESID 32 (I): N 117.654 117.654 116.553 1.101 RESID 32 (I): HA 4.714 4.714 4.888 -0.174 RESID 32 (I): C 174.438 174.438 173.890 0.548 RESID 32 (I): CA 59.190 59.190 59.490 -0.300 RESID 32 (I): CB 43.234 43.234 41.744 1.490 RESID 32 (I): H 9.005 9.005 9.090 -0.085 RESID 33 (L): N 122.166 122.166 124.599 -2.433 RESID 33 (L): HA 5.217 5.217 5.213 0.004 RESID 33 (L): C 176.190 176.190 176.750 -0.560 RESID 33 (L): CA 53.843 53.843 53.637 0.206 RESID 33 (L): CB 43.758 43.758 42.803 0.955 RESID 33 (L): H 7.713 7.713 7.975 -0.262 RESID 34 (A): N 125.096 125.096 126.813 -1.717 RESID 34 (A): HA 5.492 5.492 5.170 0.322 RESID 34 (A): C 175.700 175.700 175.242 0.458 RESID 34 (A): CA 50.257 50.257 50.152 0.105 RESID 34 (A): CB 23.151 23.151 23.089 0.062 RESID 34 (A): H 9.442 9.442 9.140 0.302 RESID 35 (H): N 117.670 117.670 120.272 -2.602 RESID 35 (H): HA 5.508 5.508 5.640 -0.132 RESID 35 (H): C 174.787 174.787 175.137 -0.350 RESID 35 (H): CA 54.429 54.429 54.647 -0.218 RESID 35 (H): CB 33.178 33.178 33.648 -0.470 RESID 35 (H): H 7.751 7.751 8.402 -0.651 RESID 36 (V): N 119.236 119.236 121.221 -1.985 RESID 36 (V): HA 4.402 4.402 4.042 0.360 RESID 36 (V): C 175.551 175.551 175.760 -0.209 RESID 36 (V): CA 62.333 62.333 61.251 1.082 RESID 36 (V): CB 33.389 33.389 32.434 0.955 RESID 36 (V): H 9.217 9.217 7.614 1.603 RESID 37 (S): N 119.884 119.884 118.953 0.931 RESID 37 (S): HA 4.425 4.425 4.425 -0.000 RESID 37 (S): C 175.003 175.003 176.057 -1.054 RESID 37 (S): CA 57.971 57.971 58.399 -0.428 RESID 37 (S): CB 64.761 64.761 64.532 0.229 RESID 37 (S): H 8.375 8.375 8.232 0.143 RESID 38 (G): N 122.166 122.166 108.628 13.538 RESID 38 (G): C 175.253 175.253 175.902 -0.649 RESID 38 (G): CA 46.755 46.755 46.656 0.099 RESID 38 (G): H 8.822 8.822 8.953 -0.131 RESID 39 (K): N 120.070 120.070 120.388 -0.318 RESID 39 (K): HA 4.057 4.057 4.002 0.055 RESID 39 (K): C 177.734 177.734 178.059 -0.325 RESID 39 (K): CA 58.036 58.036 59.251 -1.215 RESID 39 (K): CB 32.988 32.988 32.335 0.653 RESID 39 (K): H 8.135 8.135 8.004 0.131 RESID 40 (I): N 117.925 117.925 118.785 -0.860 RESID 40 (I): HA 4.030 4.030 3.910 0.120 RESID 40 (I): C 176.736 176.736 177.820 -1.084 RESID 40 (I): CA 61.757 61.757 63.441 -1.684 RESID 40 (I): CB 37.802 37.802 38.179 -0.377 RESID 40 (I): H 7.416 7.416 7.678 -0.262 RESID 41 (R): N 122.141 122.141 120.921 1.220 RESID 41 (R): HA 4.106 4.106 4.106 -0.000 RESID 41 (R): C 177.543 177.543 178.443 -0.900 RESID 41 (R): CA 58.036 58.036 59.355 -1.319 RESID 41 (R): CB 30.110 30.110 30.205 -0.095 RESID 41 (R): H 7.912 7.912 7.964 -0.052 RESID 42 (M): N 118.223 118.223 117.666 0.557 RESID 42 (M): HA 4.281 4.281 4.427 -0.146 RESID 42 (M): C 175.862 175.862 177.607 -1.745 RESID 42 (M): CA 56.299 56.299 57.167 -0.868 RESID 42 (M): CB 32.465 32.465 32.836 -0.371 RESID 42 (M): H 8.090 8.090 8.222 -0.132 RESID 43 (N): N 117.020 117.020 114.750 2.270 RESID 43 (N): HA 4.622 4.622 4.648 -0.026 RESID 43 (N): C 174.616 174.616 175.382 -0.766 RESID 43 (N): CA 53.276 53.276 54.410 -1.134 RESID 43 (N): CB 38.831 38.831 39.188 -0.357 RESID 43 (N): H 7.843 7.843 7.778 0.065 RESID 44 (Y): N 117.998 117.998 115.955 2.043 RESID 44 (Y): HA 4.347 4.347 4.170 0.177 RESID 44 (Y): C 175.211 175.211 174.567 0.644 RESID 44 (Y): CA 58.652 58.652 59.086 -0.434 RESID 44 (Y): CB 37.603 37.603 36.299 1.304 RESID 44 (Y): H 7.712 7.712 7.745 -0.033 RESID 45 (I): N 120.711 120.711 115.983 4.728 RESID 45 (I): HA 3.943 3.943 4.129 -0.186 RESID 45 (I): C 173.895 173.895 175.109 -1.214 RESID 45 (I): CA 61.254 61.254 60.611 0.643 RESID 45 (I): CB 38.574 38.574 36.128 2.446 RESID 45 (I): H 7.466 7.466 7.426 0.040 RESID 46 (R): N 124.912 124.912 127.421 -2.509 RESID 46 (R): HA 4.384 4.384 4.325 0.059 RESID 46 (R): C 174.759 174.759 175.457 -0.698 RESID 46 (R): CA 55.534 55.534 56.001 -0.467 RESID 46 (R): CB 30.762 30.762 31.270 -0.508 RESID 46 (R): H 8.077 8.077 7.686 0.391 RESID 47 (I): N 125.326 125.326 125.314 0.012 RESID 47 (I): HA 4.024 4.024 4.094 -0.070 RESID 47 (I): C 173.922 173.922 175.384 -1.462 RESID 47 (I): CA 60.862 60.862 61.074 -0.212 RESID 47 (I): CB 37.726 37.726 38.615 -0.889 RESID 47 (I): H 7.966 7.966 8.614 -0.648 RESID 48 (L): N 128.989 128.989 128.365 0.624 RESID 48 (L): HA 4.864 4.864 4.608 0.256 RESID 48 (L): C 174.217 174.217 175.111 -0.894 RESID 48 (L): CA 51.715 51.715 52.413 -0.697 RESID 48 (L): CB 43.523 43.523 41.870 1.653 RESID 48 (L): H 8.765 8.765 8.587 0.178 RESID 49 (P): HA 3.858 3.858 4.430 -0.572 RESID 49 (P): C 176.960 176.960 177.756 -0.796 RESID 49 (P): CA 63.941 63.941 63.898 0.043 RESID 49 (P): CB 31.256 31.256 31.578 -0.322 RESID 50 (G): N 114.638 114.638 114.608 0.030 RESID 50 (G): C 174.448 174.448 174.290 0.158 RESID 50 (G): CA 44.707 44.707 44.770 -0.063 RESID 50 (G): H 9.317 9.317 9.164 0.153 RESID 51 (D): N 121.882 121.882 122.943 -1.061 RESID 51 (D): HA 4.533 4.533 4.813 -0.280 RESID 51 (D): C 175.327 175.327 175.309 0.018 RESID 51 (D): CA 55.393 55.393 53.621 1.772 RESID 51 (D): CB 41.197 41.197 42.409 -1.212 RESID 51 (D): H 8.099 8.099 8.153 -0.054 RESID 52 (K): N 121.338 121.338 119.744 1.594 RESID 52 (K): HA 5.087 5.087 5.578 -0.491 RESID 52 (K): C 176.315 176.315 176.976 -0.661 RESID 52 (K): CA 54.652 54.652 54.900 -0.248 RESID 52 (K): CB 32.597 32.597 34.354 -1.757 RESID 52 (K): H 8.410 8.410 8.301 0.109 RESID 53 (V): N 114.761 114.761 117.408 -2.647 RESID 53 (V): HA 5.250 5.250 4.765 0.485 RESID 53 (V): C 174.278 174.278 174.551 -0.273 RESID 53 (V): CA 57.980 57.980 59.195 -1.215 RESID 53 (V): CB 36.262 36.262 35.255 1.007 RESID 53 (V): H 8.693 8.693 9.029 -0.336 RESID 54 (T): N 117.231 117.231 118.965 -1.734 RESID 54 (T): HA 4.837 4.837 5.100 -0.263 RESID 54 (T): C 173.923 173.923 173.350 0.573 RESID 54 (T): CA 62.448 62.448 62.462 -0.014 RESID 54 (T): CB 69.891 69.891 69.167 0.724 RESID 54 (T): H 8.296 8.296 8.706 -0.410 RESID 55 (V): N 124.203 124.203 128.271 -4.068 RESID 55 (V): HA 4.832 4.832 5.345 -0.513 RESID 55 (V): C 174.106 174.106 173.828 0.278 RESID 55 (V): CA 59.551 59.551 58.983 0.568 RESID 55 (V): CB 34.576 34.576 35.366 -0.790 RESID 55 (V): H 9.331 9.331 9.240 0.091 RESID 56 (E): N 123.984 123.984 128.644 -4.660 RESID 56 (E): HA 5.220 5.220 5.426 -0.206 RESID 56 (E): C 176.645 176.645 175.341 1.304 RESID 56 (E): CA 54.402 54.402 54.310 0.092 RESID 56 (E): CB 32.700 32.700 30.678 2.022 RESID 56 (E): H 9.143 9.143 8.472 0.671 RESID 57 (M): N 123.465 123.465 119.829 3.636 RESID 57 (M): HA 4.795 4.795 4.986 -0.191 RESID 57 (M): C 174.899 174.899 174.662 0.237 RESID 57 (M): CA 54.339 54.339 54.441 -0.101 RESID 57 (M): CB 36.252 36.252 36.803 -0.551 RESID 57 (M): H 9.173 9.173 9.308 -0.135 RESID 58 (S): N 117.390 117.390 115.655 1.735 RESID 58 (S): HA 5.039 5.039 4.924 0.115 RESID 58 (S): C 174.693 174.693 174.500 0.193 RESID 58 (S): CA 54.932 54.932 56.001 -1.069 RESID 58 (S): CB 64.587 64.587 63.168 1.419 RESID 58 (S): H 9.184 9.184 8.911 0.273 RESID 59 (P): HA 4.106 4.106 4.374 -0.268 RESID 59 (P): C 176.290 176.290 176.653 -0.363 RESID 59 (P): CA 63.853 63.853 64.743 -0.890 RESID 59 (P): CB 31.766 31.766 31.621 0.145 RESID 60 (Y): N 113.938 113.938 116.998 -3.060 RESID 60 (Y): HA 4.489 4.489 4.481 0.008 RESID 60 (Y): C 175.439 175.439 175.277 0.162 RESID 60 (Y): CA 57.342 57.342 58.843 -1.501 RESID 60 (Y): CB 38.293 38.293 39.067 -0.774 RESID 60 (Y): H 7.307 7.307 8.078 -0.771 RESID 61 (D): N 118.283 118.283 119.183 -0.900 RESID 61 (D): HA 4.767 4.767 4.578 0.189 RESID 61 (D): C 174.996 174.996 175.847 -0.851 RESID 61 (D): CA 53.842 53.842 54.974 -1.132 RESID 61 (D): CB 41.422 41.422 42.086 -0.664 RESID 61 (D): H 7.418 7.418 7.515 -0.097 RESID 62 (L): N 124.044 124.044 117.994 6.050 RESID 62 (L): HA 4.487 4.487 3.904 0.583 RESID 62 (L): C 177.109 177.109 175.116 1.993 RESID 62 (L): CA 55.230 55.230 55.010 0.220 RESID 62 (L): CB 40.930 40.930 41.136 -0.206 RESID 62 (L): H 8.743 8.743 7.794 0.949 RESID 63 (T): N 107.624 107.624 108.992 -1.368 RESID 63 (T): HA 4.608 4.608 4.361 0.247 RESID 63 (T): C 174.873 174.873 173.075 1.798 RESID 63 (T): CA 62.686 62.686 61.238 1.448 RESID 63 (T): CB 70.393 70.393 69.880 0.513 RESID 63 (T): H 8.415 8.415 7.962 0.453 RESID 64 (R): N 120.138 120.138 119.826 0.312 RESID 64 (R): HA 5.619 5.619 5.393 0.226 RESID 64 (R): C 174.858 174.858 174.151 0.707 RESID 64 (R): CA 54.218 54.218 54.270 -0.052 RESID 64 (R): CB 34.526 34.526 33.499 1.027 RESID 64 (R): H 7.200 7.200 7.561 -0.361 RESID 65 (G): N 106.034 106.034 109.238 -3.204 RESID 65 (G): C 171.075 171.075 171.849 -0.774 RESID 65 (G): CA 45.353 45.353 45.552 -0.199 RESID 65 (G): H 8.618 8.618 7.865 0.753 RESID 66 (R): N 118.635 118.635 118.887 -0.252 RESID 66 (R): HA 4.986 4.986 5.499 -0.513 RESID 66 (R): C 175.345 175.345 174.254 1.091 RESID 66 (R): CA 53.691 53.691 54.062 -0.370 RESID 66 (R): CB 33.411 33.411 34.964 -1.553 RESID 66 (R): H 8.621 8.621 8.331 0.290 RESID 67 (I): N 125.220 125.220 123.958 1.262 RESID 67 (I): HA 4.402 4.402 4.940 -0.538 RESID 67 (I): C 176.084 176.084 176.127 -0.043 RESID 67 (I): CA 62.299 62.299 59.976 2.323 RESID 67 (I): CB 39.359 39.359 38.602 0.757 RESID 67 (I): H 9.083 9.083 8.744 0.339 RESID 68 (T): N 117.584 117.584 120.730 -3.146 RESID 68 (T): HA 4.435 4.435 4.509 -0.074 RESID 68 (T): C 174.406 174.406 174.002 0.404 RESID 68 (T): CA 61.164 61.164 61.449 -0.285 RESID 68 (T): CB 69.514 69.514 70.601 -1.087 RESID 68 (T): H 8.691 8.691 8.433 0.258 RESID 69 (Y): N 120.904 120.904 119.970 0.934 RESID 69 (Y): HA 4.353 4.353 4.894 -0.541 RESID 69 (Y): C 172.657 172.657 174.115 -1.458 RESID 69 (Y): CA 58.734 58.734 56.990 1.744 RESID 69 (Y): CB 41.431 41.431 42.862 -1.431 RESID 69 (Y): H 7.479 7.479 7.403 0.076 RESID 70 (R): N 125.781 125.781 119.970 5.811 RESID 70 (R): HA 4.691 4.691 4.789 -0.098 RESID 70 (R): C 174.016 174.016 174.576 -0.560 RESID 70 (R): CA 54.661 54.661 55.140 -0.479 RESID 70 (R): CB 31.816 31.816 32.306 -0.490 RESID 70 (R): H 7.439 7.439 8.681 -1.242 RESID 71 (Y): N 124.942 124.942 126.183 -1.241 RESID 71 (Y): HA 4.251 4.251 4.573 -0.322 RESID 71 (Y): C 175.278 175.278 174.629 0.649 RESID 71 (Y): CA 58.445 58.445 57.724 0.721 RESID 71 (Y): CB 38.803 38.803 41.600 -2.797 RESID 71 (Y): H 8.478 8.478 8.697 -0.219 N HA C CA CB H RESID 6 (V): -2.295 0.416 -0.230 -0.281 1.171 0.241 RESID 7 (I): -2.682 -0.034 -0.479 0.949 -0.256 -0.410 RESID 8 (E): -1.283 0.241 0.406 -0.206 3.506 -0.320 RESID 9 (L): 0.169 -0.068 -1.226 0.694 1.447 -0.031 RESID 10 (E): 0.821 -0.306 0.275 0.634 -0.404 0.144 RESID 11 (G): -1.662 ----- -1.041 0.562 ----- 0.873 RESID 12 (T): -1.499 -0.183 0.710 -0.520 0.361 -0.392 RESID 13 (V): -0.310 -0.700 0.819 3.691 -1.592 0.446 RESID 14 (L): 0.859 0.074 -0.804 -0.736 1.287 0.595 RESID 15 (D): -1.755 0.242 0.939 -0.087 0.873 0.129 RESID 16 (T): 2.131 0.282 -1.826 -0.764 0.394 0.709 RESID 17 (L): -0.358 -0.098 -1.039 0.692 0.967 -0.858 RESID 18 (P): ----- 0.011 -0.762 -0.976 0.266 ----- RESID 19 (N): -0.920 -0.137 -0.965 0.096 -0.325 -0.274 RESID 20 (A): -0.033 -0.134 -0.533 -0.274 -1.221 0.237 RESID 21 (M): -2.622 -0.420 -0.497 1.552 1.547 -1.203 RESID 22 (F): -3.978 0.084 0.259 1.491 1.216 -0.544 RESID 23 (K): -2.629 0.233 1.048 -0.250 1.031 -0.629 RESID 24 (V): 1.272 -0.089 -1.357 0.484 1.396 0.258 RESID 25 (E): 1.232 -0.442 -0.025 0.182 0.268 -0.075 RESID 26 (L): 2.838 0.356 0.359 -0.874 1.072 0.126 RESID 27 (E): -1.617 0.099 -1.906 -0.538 0.600 0.239 RESID 28 (N): -2.996 -0.051 0.074 -0.801 -0.990 -0.807 RESID 29 (G): 0.454 ----- 0.780 -0.131 ----- -0.959 RESID 30 (H): -0.672 -0.087 -0.068 0.559 -1.318 -0.395 RESID 31 (E): -0.735 0.324 0.939 -0.269 1.109 -0.027 RESID 32 (I): 1.101 -0.174 0.548 -0.300 1.490 -0.085 RESID 33 (L): -2.433 0.004 -0.560 0.206 0.955 -0.262 RESID 34 (A): -1.717 0.322 0.458 0.105 0.062 0.302 RESID 35 (H): -2.602 -0.132 -0.350 -0.218 -0.470 -0.651 RESID 36 (V): -1.985 0.360 -0.209 1.082 0.955 1.603 RESID 37 (S): 0.931 -0.000 -1.054 -0.428 0.229 0.143 RESID 38 (G): 13.538 ----- -0.649 0.099 ----- -0.131 RESID 39 (K): -0.318 0.055 -0.325 -1.215 0.653 0.131 RESID 40 (I): -0.860 0.120 -1.084 -1.684 -0.377 -0.262 RESID 41 (R): 1.220 -0.000 -0.900 -1.319 -0.095 -0.052 RESID 42 (M): 0.557 -0.146 -1.745 -0.868 -0.371 -0.132 RESID 43 (N): 2.270 -0.026 -0.766 -1.134 -0.357 0.065 RESID 44 (Y): 2.043 0.177 0.644 -0.434 1.304 -0.033 RESID 45 (I): 4.728 -0.186 -1.214 0.643 2.446 0.040 RESID 46 (R): -2.509 0.059 -0.698 -0.467 -0.508 0.391 RESID 47 (I): 0.012 -0.070 -1.462 -0.212 -0.889 -0.648 RESID 48 (L): 0.624 0.256 -0.894 -0.697 1.653 0.178 RESID 49 (P): ----- -0.572 -0.796 0.043 -0.322 ----- RESID 50 (G): 0.030 ----- 0.158 -0.063 ----- 0.153 RESID 51 (D): -1.061 -0.280 0.018 1.772 -1.212 -0.054 RESID 52 (K): 1.594 -0.491 -0.661 -0.248 -1.757 0.109 RESID 53 (V): -2.647 0.485 -0.273 -1.215 1.007 -0.336 RESID 54 (T): -1.734 -0.263 0.573 -0.014 0.724 -0.410 RESID 55 (V): -4.068 -0.513 0.278 0.568 -0.790 0.091 RESID 56 (E): -4.660 -0.206 1.304 0.092 2.022 0.671 RESID 57 (M): 3.636 -0.191 0.237 -0.101 -0.551 -0.135 RESID 58 (S): 1.735 0.115 0.193 -1.069 1.419 0.273 RESID 59 (P): ----- -0.268 -0.363 -0.890 0.145 ----- RESID 60 (Y): -3.060 0.008 0.162 -1.501 -0.774 -0.771 RESID 61 (D): -0.900 0.189 -0.851 -1.132 -0.664 -0.097 RESID 62 (L): 6.050 0.583 1.993 0.220 -0.206 0.949 RESID 63 (T): -1.368 0.247 1.798 1.448 0.513 0.453 RESID 64 (R): 0.312 0.226 0.707 -0.052 1.027 -0.361 RESID 65 (G): -3.204 ----- -0.774 -0.199 ----- 0.753 RESID 66 (R): -0.252 -0.513 1.091 -0.370 -1.553 0.290 RESID 67 (I): 1.262 -0.538 -0.043 2.323 0.757 0.339 RESID 68 (T): -3.146 -0.074 0.404 -0.285 -1.087 0.258 RESID 69 (Y): 0.934 -0.541 -1.458 1.744 -1.431 0.076 RESID 70 (R): 5.811 -0.098 -0.560 -0.479 -0.490 -1.242 RESID 71 (Y): -1.241 -0.322 0.649 0.721 -2.797 -0.219 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 64 Average Difference: 0.109 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 72 Average Difference: -0.026 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 67 Average Difference: 0.194 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 67 Average Difference: 0.015 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 62 Average Difference: -0.199 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 64 Average Difference: 0.027 +/- 0.508 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 119.601 2.035 RESID 5 (D): HA 4.581 4.581 4.548 0.033 RESID 5 (D): C 175.317 175.317 176.211 -0.894 RESID 5 (D): CA 54.687 54.687 55.678 -0.991 RESID 5 (D): CB 41.260 41.260 41.096 0.164 RESID 5 (D): H 8.370 8.370 8.302 0.068 RESID 6 (V): N 116.054 116.054 118.334 -2.280 RESID 6 (V): HA 4.555 4.555 4.200 0.355 RESID 6 (V): C 174.969 174.969 174.942 0.027 RESID 6 (V): CA 60.949 60.949 60.296 0.653 RESID 6 (V): CB 35.032 35.032 35.158 -0.126 RESID 6 (V): H 7.702 7.702 7.455 0.247 RESID 7 (I): N 123.240 123.240 125.013 -1.773 RESID 7 (I): HA 4.382 4.382 4.375 0.007 RESID 7 (I): C 174.177 174.177 175.157 -0.980 RESID 7 (I): CA 60.100 60.100 58.255 1.845 RESID 7 (I): CB 40.712 40.712 39.116 1.596 RESID 7 (I): H 8.748 8.748 9.129 -0.381 RESID 8 (E): N 124.266 124.266 127.144 -2.878 RESID 8 (E): HA 5.350 5.350 5.038 0.312 RESID 8 (E): C 175.592 175.592 175.407 0.185 RESID 8 (E): CA 54.724 54.724 55.657 -0.933 RESID 8 (E): CB 33.510 33.510 30.746 2.764 RESID 8 (E): H 8.236 8.236 8.680 -0.444 RESID 9 (L): N 125.462 125.462 125.790 -0.328 RESID 9 (L): HA 4.777 4.777 4.824 -0.047 RESID 9 (L): C 174.654 174.654 175.721 -1.067 RESID 9 (L): CA 53.872 53.872 53.432 0.440 RESID 9 (L): CB 47.173 47.173 46.580 0.593 RESID 9 (L): H 8.947 8.947 9.061 -0.114 RESID 10 (E): N 119.884 119.884 118.182 1.702 RESID 10 (E): HA 5.176 5.176 5.444 -0.268 RESID 10 (E): C 176.424 176.424 175.908 0.516 RESID 10 (E): CA 55.272 55.272 54.477 0.795 RESID 10 (E): CB 31.815 31.815 33.574 -1.759 RESID 10 (E): H 8.697 8.697 8.565 0.132 RESID 11 (G): N 107.302 107.302 107.024 0.278 RESID 11 (G): C 171.493 171.493 172.154 -0.661 RESID 11 (G): CA 45.682 45.682 45.422 0.260 RESID 11 (G): H 8.896 8.896 8.687 0.209 RESID 12 (T): N 115.723 115.723 116.211 -0.488 RESID 12 (T): HA 5.057 5.057 5.247 -0.190 RESID 12 (T): C 174.347 174.347 173.633 0.714 RESID 12 (T): CA 61.226 61.226 61.927 -0.701 RESID 12 (T): CB 71.245 71.245 71.232 0.013 RESID 12 (T): H 8.551 8.551 8.895 -0.344 RESID 13 (V): N 127.141 127.141 127.323 -0.182 RESID 13 (V): HA 3.800 3.800 4.478 -0.678 RESID 13 (V): C 175.760 175.760 174.277 1.483 RESID 13 (V): CA 64.518 64.518 61.054 3.464 RESID 13 (V): CB 31.555 31.555 33.019 -1.464 RESID 13 (V): H 9.135 9.135 8.479 0.656 RESID 14 (L): N 129.942 129.942 129.337 0.605 RESID 14 (L): HA 4.550 4.550 4.578 -0.028 RESID 14 (L): C 176.277 176.277 177.094 -0.817 RESID 14 (L): CA 55.675 55.675 55.736 -0.061 RESID 14 (L): CB 44.004 44.004 42.825 1.179 RESID 14 (L): H 9.536 9.536 8.564 0.972 RESID 15 (D): N 113.621 113.621 118.813 -5.192 RESID 15 (D): HA 4.978 4.978 5.008 -0.030 RESID 15 (D): C 174.864 174.864 174.847 0.017 RESID 15 (D): CA 53.317 53.317 53.422 -0.105 RESID 15 (D): CB 44.770 44.770 44.170 0.600 RESID 15 (D): H 7.609 7.609 7.667 -0.058 RESID 16 (T): N 115.901 115.901 113.613 2.288 RESID 16 (T): HA 4.298 4.298 4.532 -0.234 RESID 16 (T): C 172.704 172.704 173.905 -1.201 RESID 16 (T): CA 60.251 60.251 61.833 -1.582 RESID 16 (T): CB 69.494 69.494 69.264 0.230 RESID 16 (T): H 8.841 8.841 8.347 0.494 RESID 17 (L): N 125.747 125.747 125.444 0.303 RESID 17 (L): HA 4.683 4.683 4.830 -0.147 RESID 17 (L): C 174.509 174.509 175.377 -0.868 RESID 17 (L): CA 52.794 52.794 51.176 1.618 RESID 17 (L): CB 42.581 42.581 42.962 -0.381 RESID 17 (L): H 7.913 7.913 7.837 0.076 RESID 18 (P): HA 4.324 4.324 4.268 0.056 RESID 18 (P): C 175.973 175.973 176.336 -0.363 RESID 18 (P): CA 63.149 63.149 63.261 -0.112 RESID 18 (P): CB 32.228 32.228 31.991 0.237 RESID 19 (N): N 115.147 115.147 117.526 -2.379 RESID 19 (N): HA 4.231 4.231 4.373 -0.142 RESID 19 (N): C 174.180 174.180 174.594 -0.414 RESID 19 (N): CA 54.099 54.099 53.440 0.659 RESID 19 (N): CB 36.910 36.910 37.456 -0.546 RESID 19 (N): H 8.598 8.598 8.787 -0.189 RESID 20 (A): N 116.191 116.191 114.329 1.862 RESID 20 (A): HA 3.801 3.801 3.612 0.189 RESID 20 (A): C 174.990 174.990 175.215 -0.225 RESID 20 (A): CA 52.956 52.956 52.968 -0.012 RESID 20 (A): CB 16.543 16.543 17.824 -1.281 RESID 20 (A): H 8.335 8.335 8.212 0.123 RESID 21 (M): N 113.560 113.560 116.410 -2.850 RESID 21 (M): HA 5.124 5.124 5.380 -0.256 RESID 21 (M): C 175.205 175.205 174.317 0.888 RESID 21 (M): CA 54.597 54.597 54.032 0.565 RESID 21 (M): CB 35.150 35.150 36.106 -0.956 RESID 21 (M): H 6.302 6.302 7.040 -0.738 RESID 22 (F): N 117.199 117.199 118.914 -1.715 RESID 22 (F): HA 4.918 4.918 4.904 0.014 RESID 22 (F): C 174.697 174.697 173.881 0.816 RESID 22 (F): CA 57.132 57.132 57.126 0.006 RESID 22 (F): CB 43.134 43.134 43.913 -0.779 RESID 22 (F): H 9.007 9.007 9.326 -0.319 RESID 23 (K): N 122.934 122.934 123.727 -0.793 RESID 23 (K): HA 5.117 5.117 5.044 0.073 RESID 23 (K): C 175.853 175.853 175.066 0.787 RESID 23 (K): CA 55.596 55.596 55.668 -0.072 RESID 23 (K): CB 34.022 34.022 33.553 0.469 RESID 23 (K): H 8.340 8.340 8.785 -0.445 RESID 24 (V): N 128.487 128.487 126.535 1.952 RESID 24 (V): HA 4.641 4.641 4.426 0.215 RESID 24 (V): C 173.199 173.199 174.168 -0.969 RESID 24 (V): CA 60.705 60.705 61.461 -0.756 RESID 24 (V): CB 35.609 35.609 33.786 1.823 RESID 24 (V): H 9.123 9.123 9.216 -0.093 RESID 25 (E): N 127.440 127.440 127.596 -0.156 RESID 25 (E): HA 4.713 4.713 5.004 -0.291 RESID 25 (E): C 176.358 176.358 175.997 0.361 RESID 25 (E): CA 54.907 54.907 54.397 0.511 RESID 25 (E): CB 31.639 31.639 31.985 -0.346 RESID 25 (E): H 9.017 9.017 9.193 -0.176 RESID 26 (L): N 128.629 128.629 128.204 0.425 RESID 26 (L): HA 4.804 4.804 4.286 0.518 RESID 26 (L): C 179.339 179.339 178.644 0.695 RESID 26 (L): CA 54.822 54.822 56.044 -1.222 RESID 26 (L): CB 43.568 43.568 42.155 1.413 RESID 26 (L): H 9.101 9.101 9.137 -0.036 RESID 27 (E): N 119.613 119.613 123.986 -4.373 RESID 27 (E): HA 4.162 4.162 4.092 0.070 RESID 27 (E): C 175.724 175.724 177.147 -1.423 RESID 27 (E): CA 58.389 58.389 58.644 -0.255 RESID 27 (E): CB 29.682 29.682 29.346 0.336 RESID 27 (E): H 8.794 8.794 8.499 0.295 RESID 28 (N): N 114.625 114.625 117.087 -2.462 RESID 28 (N): HA 4.611 4.611 4.730 -0.119 RESID 28 (N): C 176.299 176.299 175.818 0.481 RESID 28 (N): CA 52.481 52.481 53.112 -0.631 RESID 28 (N): CB 37.706 37.706 38.953 -1.247 RESID 28 (N): H 7.183 7.183 7.938 -0.755 RESID 29 (G): N 107.903 107.903 107.197 0.706 RESID 29 (G): C 174.243 174.243 173.442 0.801 RESID 29 (G): CA 45.307 45.307 45.247 0.060 RESID 29 (G): H 6.899 6.899 8.113 -1.214 RESID 30 (H): N 118.953 118.953 121.000 -2.047 RESID 30 (H): HA 4.664 4.664 4.796 -0.132 RESID 30 (H): C 173.476 173.476 173.497 -0.021 RESID 30 (H): CA 55.947 55.947 55.282 0.665 RESID 30 (H): CB 30.161 30.161 31.259 -1.098 RESID 30 (H): H 7.739 7.739 7.993 -0.254 RESID 31 (E): N 123.512 123.512 125.428 -1.916 RESID 31 (E): HA 5.241 5.241 4.980 0.261 RESID 31 (E): C 176.181 176.181 175.581 0.600 RESID 31 (E): CA 55.088 55.088 55.233 -0.145 RESID 31 (E): CB 31.883 31.883 30.834 1.050 RESID 31 (E): H 8.495 8.495 8.697 -0.202 RESID 32 (I): N 117.654 117.654 116.571 1.083 RESID 32 (I): HA 4.714 4.714 4.800 -0.086 RESID 32 (I): C 174.438 174.438 173.957 0.481 RESID 32 (I): CA 59.190 59.190 59.194 -0.005 RESID 32 (I): CB 43.234 43.234 41.901 1.333 RESID 32 (I): H 9.005 9.005 9.019 -0.014 RESID 33 (L): N 122.166 122.166 122.949 -0.783 RESID 33 (L): HA 5.217 5.217 5.382 -0.165 RESID 33 (L): C 176.190 176.190 176.251 -0.061 RESID 33 (L): CA 53.843 53.843 53.505 0.338 RESID 33 (L): CB 43.758 43.758 42.770 0.988 RESID 33 (L): H 7.713 7.713 7.944 -0.231 RESID 34 (A): N 125.096 125.096 125.914 -0.818 RESID 34 (A): HA 5.492 5.492 5.215 0.277 RESID 34 (A): C 175.700 175.700 175.096 0.604 RESID 34 (A): CA 50.257 50.257 50.371 -0.114 RESID 34 (A): CB 23.151 23.151 23.226 -0.075 RESID 34 (A): H 9.442 9.442 9.160 0.282 RESID 35 (H): N 117.670 117.670 119.798 -2.128 RESID 35 (H): HA 5.508 5.508 5.519 -0.011 RESID 35 (H): C 174.787 174.787 175.679 -0.892 RESID 35 (H): CA 54.429 54.429 54.730 -0.301 RESID 35 (H): CB 33.178 33.178 33.352 -0.173 RESID 35 (H): H 7.751 7.751 8.790 -1.039 RESID 36 (V): N 119.236 119.236 122.989 -3.753 RESID 36 (V): HA 4.402 4.402 4.631 -0.229 RESID 36 (V): C 175.551 175.551 175.906 -0.355 RESID 36 (V): CA 62.333 62.333 60.856 1.477 RESID 36 (V): CB 33.389 33.389 32.717 0.672 RESID 36 (V): H 9.217 9.217 7.942 1.275 RESID 37 (S): N 119.884 119.884 119.555 0.329 RESID 37 (S): HA 4.425 4.425 4.458 -0.033 RESID 37 (S): C 175.003 175.003 176.308 -1.305 RESID 37 (S): CA 57.971 57.971 58.346 -0.375 RESID 37 (S): CB 64.761 64.761 64.044 0.717 RESID 37 (S): H 8.375 8.375 8.804 -0.429 RESID 38 (G): N 122.166 122.166 109.507 12.659 RESID 38 (G): C 175.253 175.253 175.992 -0.739 RESID 38 (G): CA 46.755 46.755 46.765 -0.010 RESID 38 (G): H 8.822 8.822 8.987 -0.165 RESID 39 (K): N 120.070 120.070 121.354 -1.284 RESID 39 (K): HA 4.057 4.057 4.061 -0.004 RESID 39 (K): C 177.734 177.734 178.584 -0.850 RESID 39 (K): CA 58.036 58.036 58.948 -0.912 RESID 39 (K): CB 32.988 32.988 32.428 0.560 RESID 39 (K): H 8.135 8.135 7.454 0.681 RESID 40 (I): N 117.925 117.925 118.259 -0.334 RESID 40 (I): HA 4.030 4.030 3.913 0.117 RESID 40 (I): C 176.736 176.736 177.266 -0.530 RESID 40 (I): CA 61.757 61.757 63.412 -1.655 RESID 40 (I): CB 37.802 37.802 38.060 -0.259 RESID 40 (I): H 7.416 7.416 7.912 -0.496 RESID 41 (R): N 122.141 122.141 120.869 1.272 RESID 41 (R): HA 4.106 4.106 4.200 -0.094 RESID 41 (R): C 177.543 177.543 177.823 -0.280 RESID 41 (R): CA 58.036 58.036 58.589 -0.553 RESID 41 (R): CB 30.110 30.110 30.848 -0.737 RESID 41 (R): H 7.912 7.912 7.422 0.490 RESID 42 (M): N 118.223 118.223 115.204 3.019 RESID 42 (M): HA 4.281 4.281 4.450 -0.169 RESID 42 (M): C 175.862 175.862 176.656 -0.794 RESID 42 (M): CA 56.299 56.299 57.283 -0.984 RESID 42 (M): CB 32.465 32.465 33.164 -0.699 RESID 42 (M): H 8.090 8.090 8.188 -0.098 RESID 43 (N): N 117.020 117.020 117.345 -0.325 RESID 43 (N): HA 4.622 4.622 4.771 -0.149 RESID 43 (N): C 174.616 174.616 174.283 0.333 RESID 43 (N): CA 53.276 53.276 52.053 1.223 RESID 43 (N): CB 38.831 38.831 40.865 -2.034 RESID 43 (N): H 7.843 7.843 7.545 0.298 RESID 44 (Y): N 117.998 117.998 114.478 3.520 RESID 44 (Y): HA 4.347 4.347 4.649 -0.302 RESID 44 (Y): C 175.211 175.211 177.002 -1.791 RESID 44 (Y): CA 58.652 58.652 56.441 2.211 RESID 44 (Y): CB 37.603 37.603 37.875 -0.272 RESID 44 (Y): H 7.712 7.712 8.064 -0.352 RESID 45 (I): N 120.711 120.711 118.401 2.310 RESID 45 (I): HA 3.943 3.943 4.284 -0.341 RESID 45 (I): C 173.895 173.895 175.057 -1.162 RESID 45 (I): CA 61.254 61.254 60.017 1.237 RESID 45 (I): CB 38.574 38.574 35.606 2.968 RESID 45 (I): H 7.466 7.466 7.833 -0.367 RESID 46 (R): N 124.912 124.912 121.251 3.661 RESID 46 (R): HA 4.384 4.384 4.305 0.079 RESID 46 (R): C 174.759 174.759 176.240 -1.481 RESID 46 (R): CA 55.534 55.534 55.792 -0.258 RESID 46 (R): CB 30.762 30.762 30.916 -0.154 RESID 46 (R): H 8.077 8.077 7.964 0.113 RESID 47 (I): N 125.326 125.326 121.757 3.569 RESID 47 (I): HA 4.024 4.024 3.931 0.093 RESID 47 (I): C 173.922 173.922 175.047 -1.125 RESID 47 (I): CA 60.862 60.862 59.819 1.042 RESID 47 (I): CB 37.726 37.726 36.788 0.939 RESID 47 (I): H 7.966 7.966 8.226 -0.260 RESID 48 (L): N 128.989 128.989 128.104 0.885 RESID 48 (L): HA 4.864 4.864 4.907 -0.043 RESID 48 (L): C 174.217 174.217 174.415 -0.198 RESID 48 (L): CA 51.715 51.715 50.603 1.112 RESID 48 (L): CB 43.523 43.523 45.312 -1.789 RESID 48 (L): H 8.765 8.765 8.132 0.633 RESID 49 (P): HA 3.858 3.858 4.324 -0.466 RESID 49 (P): C 176.960 176.960 177.287 -0.327 RESID 49 (P): CA 63.941 63.941 64.036 -0.095 RESID 49 (P): CB 31.256 31.256 31.655 -0.399 RESID 50 (G): N 114.638 114.638 113.710 0.928 RESID 50 (G): C 174.448 174.448 174.374 0.074 RESID 50 (G): CA 44.707 44.707 44.791 -0.084 RESID 50 (G): H 9.317 9.317 9.200 0.117 RESID 51 (D): N 121.882 121.882 120.496 1.386 RESID 51 (D): HA 4.533 4.533 4.812 -0.279 RESID 51 (D): C 175.327 175.327 174.692 0.635 RESID 51 (D): CA 55.393 55.393 53.543 1.850 RESID 51 (D): CB 41.197 41.197 42.287 -1.090 RESID 51 (D): H 8.099 8.099 7.759 0.340 RESID 52 (K): N 121.338 121.338 122.224 -0.886 RESID 52 (K): HA 5.087 5.087 4.984 0.103 RESID 52 (K): C 176.315 176.315 175.325 0.990 RESID 52 (K): CA 54.652 54.652 54.615 0.036 RESID 52 (K): CB 32.597 32.597 33.960 -1.363 RESID 52 (K): H 8.410 8.410 8.273 0.137 RESID 53 (V): N 114.761 114.761 120.762 -6.001 RESID 53 (V): HA 5.250 5.250 4.642 0.608 RESID 53 (V): C 174.278 174.278 174.369 -0.091 RESID 53 (V): CA 57.980 57.980 59.318 -1.338 RESID 53 (V): CB 36.262 36.262 35.497 0.765 RESID 53 (V): H 8.693 8.693 9.103 -0.410 RESID 54 (T): N 117.231 117.231 119.479 -2.248 RESID 54 (T): HA 4.837 4.837 4.708 0.129 RESID 54 (T): C 173.923 173.923 173.232 0.691 RESID 54 (T): CA 62.448 62.448 63.061 -0.613 RESID 54 (T): CB 69.891 69.891 69.416 0.475 RESID 54 (T): H 8.296 8.296 8.640 -0.344 RESID 55 (V): N 124.203 124.203 128.132 -3.929 RESID 55 (V): HA 4.832 4.832 4.949 -0.117 RESID 55 (V): C 174.106 174.106 173.522 0.584 RESID 55 (V): CA 59.551 59.551 59.502 0.049 RESID 55 (V): CB 34.576 34.576 35.603 -1.027 RESID 55 (V): H 9.331 9.331 9.278 0.053 RESID 56 (E): N 123.984 123.984 129.549 -5.565 RESID 56 (E): HA 5.220 5.220 5.030 0.190 RESID 56 (E): C 176.645 176.645 175.812 0.833 RESID 56 (E): CA 54.402 54.402 55.409 -1.007 RESID 56 (E): CB 32.700 32.700 30.621 2.079 RESID 56 (E): H 9.143 9.143 9.125 0.018 RESID 57 (M): N 123.465 123.465 121.446 2.019 RESID 57 (M): HA 4.795 4.795 5.007 -0.212 RESID 57 (M): C 174.899 174.899 174.606 0.293 RESID 57 (M): CA 54.339 54.339 54.266 0.073 RESID 57 (M): CB 36.252 36.252 37.120 -0.868 RESID 57 (M): H 9.173 9.173 9.271 -0.098 RESID 58 (S): N 117.390 117.390 117.445 -0.055 RESID 58 (S): HA 5.039 5.039 4.870 0.169 RESID 58 (S): C 174.693 174.693 174.887 -0.194 RESID 58 (S): CA 54.932 54.932 56.441 -1.509 RESID 58 (S): CB 64.587 64.587 63.020 1.567 RESID 58 (S): H 9.184 9.184 8.552 0.632 RESID 59 (P): HA 4.106 4.106 4.348 -0.242 RESID 59 (P): C 176.290 176.290 176.570 -0.280 RESID 59 (P): CA 63.853 63.853 65.018 -1.165 RESID 59 (P): CB 31.766 31.766 31.660 0.106 RESID 60 (Y): N 113.938 113.938 118.249 -4.311 RESID 60 (Y): HA 4.489 4.489 4.470 0.019 RESID 60 (Y): C 175.439 175.439 175.617 -0.178 RESID 60 (Y): CA 57.342 57.342 58.492 -1.150 RESID 60 (Y): CB 38.293 38.293 39.116 -0.823 RESID 60 (Y): H 7.307 7.307 7.891 -0.584 RESID 61 (D): N 118.283 118.283 117.895 0.388 RESID 61 (D): HA 4.767 4.767 4.512 0.255 RESID 61 (D): C 174.996 174.996 176.820 -1.824 RESID 61 (D): CA 53.842 53.842 54.646 -0.804 RESID 61 (D): CB 41.422 41.422 42.910 -1.488 RESID 61 (D): H 7.418 7.418 7.961 -0.543 RESID 62 (L): N 124.044 124.044 118.386 5.658 RESID 62 (L): HA 4.487 4.487 3.921 0.566 RESID 62 (L): C 177.109 177.109 175.857 1.252 RESID 62 (L): CA 55.230 55.230 55.846 -0.616 RESID 62 (L): CB 40.930 40.930 39.974 0.956 RESID 62 (L): H 8.743 8.743 8.136 0.607 RESID 63 (T): N 107.624 107.624 110.590 -2.966 RESID 63 (T): HA 4.608 4.608 4.198 0.410 RESID 63 (T): C 174.873 174.873 173.509 1.364 RESID 63 (T): CA 62.686 62.686 63.088 -0.402 RESID 63 (T): CB 70.393 70.393 71.365 -0.972 RESID 63 (T): H 8.415 8.415 8.706 -0.291 RESID 64 (R): N 120.138 120.138 122.647 -2.509 RESID 64 (R): HA 5.619 5.619 5.142 0.477 RESID 64 (R): C 174.858 174.858 174.378 0.480 RESID 64 (R): CA 54.218 54.218 53.610 0.608 RESID 64 (R): CB 34.526 34.526 33.507 1.019 RESID 64 (R): H 7.200 7.200 8.777 -1.577 RESID 65 (G): N 106.034 106.034 109.617 -3.583 RESID 65 (G): C 171.075 171.075 171.997 -0.922 RESID 65 (G): CA 45.353 45.353 45.054 0.299 RESID 65 (G): H 8.618 8.618 7.858 0.760 RESID 66 (R): N 118.635 118.635 119.668 -1.033 RESID 66 (R): HA 4.986 4.986 5.536 -0.550 RESID 66 (R): C 175.345 175.345 174.358 0.987 RESID 66 (R): CA 53.691 53.691 54.386 -0.695 RESID 66 (R): CB 33.411 33.411 34.768 -1.357 RESID 66 (R): H 8.621 8.621 8.664 -0.043 RESID 67 (I): N 125.220 125.220 127.530 -2.310 RESID 67 (I): HA 4.402 4.402 5.029 -0.627 RESID 67 (I): C 176.084 176.084 175.917 0.167 RESID 67 (I): CA 62.299 62.299 60.083 2.216 RESID 67 (I): CB 39.359 39.359 38.877 0.482 RESID 67 (I): H 9.083 9.083 9.188 -0.105 RESID 68 (T): N 117.584 117.584 121.287 -3.703 RESID 68 (T): HA 4.435 4.435 4.621 -0.186 RESID 68 (T): C 174.406 174.406 174.178 0.228 RESID 68 (T): CA 61.164 61.164 61.794 -0.630 RESID 68 (T): CB 69.514 69.514 70.471 -0.957 RESID 68 (T): H 8.691 8.691 8.508 0.183 RESID 69 (Y): N 120.904 120.904 121.481 -0.577 RESID 69 (Y): HA 4.353 4.353 4.726 -0.373 RESID 69 (Y): C 172.657 172.657 173.116 -0.459 RESID 69 (Y): CA 58.734 58.734 57.808 0.926 RESID 69 (Y): CB 41.431 41.431 42.395 -0.964 RESID 69 (Y): H 7.479 7.479 7.567 -0.088 RESID 70 (R): N 125.781 125.781 122.389 3.392 RESID 70 (R): HA 4.691 4.691 4.526 0.165 RESID 70 (R): C 174.016 174.016 173.424 0.592 RESID 70 (R): CA 54.661 54.661 54.705 -0.044 RESID 70 (R): CB 31.816 31.816 31.743 0.073 RESID 70 (R): H 7.439 7.439 7.754 -0.315 RESID 71 (Y): N 124.942 124.942 124.977 -0.035 RESID 71 (Y): HA 4.251 4.251 4.522 -0.271 RESID 71 (Y): C 175.278 175.278 174.454 0.824 RESID 71 (Y): CA 58.445 58.445 57.993 0.452 RESID 71 (Y): CB 38.803 38.803 40.064 -1.261 RESID 71 (Y): H 8.478 8.478 8.535 -0.057 N HA C CA CB H RESID 6 (V): -2.280 0.355 0.027 0.653 -0.126 0.247 RESID 7 (I): -1.773 0.007 -0.980 1.845 1.596 -0.381 RESID 8 (E): -2.878 0.312 0.185 -0.933 2.764 -0.444 RESID 9 (L): -0.328 -0.047 -1.067 0.440 0.593 -0.114 RESID 10 (E): 1.702 -0.268 0.516 0.795 -1.759 0.132 RESID 11 (G): 0.278 ----- -0.661 0.260 ----- 0.209 RESID 12 (T): -0.488 -0.190 0.714 -0.701 0.013 -0.344 RESID 13 (V): -0.182 -0.678 1.483 3.464 -1.464 0.656 RESID 14 (L): 0.605 -0.028 -0.817 -0.061 1.179 0.972 RESID 15 (D): -5.192 -0.030 0.017 -0.105 0.600 -0.058 RESID 16 (T): 2.288 -0.234 -1.201 -1.582 0.230 0.494 RESID 17 (L): 0.303 -0.147 -0.868 1.618 -0.381 0.076 RESID 18 (P): ----- 0.056 -0.363 -0.112 0.237 ----- RESID 19 (N): -2.379 -0.142 -0.414 0.659 -0.546 -0.189 RESID 20 (A): 1.862 0.189 -0.225 -0.012 -1.281 0.123 RESID 21 (M): -2.850 -0.256 0.888 0.565 -0.956 -0.738 RESID 22 (F): -1.715 0.014 0.816 0.006 -0.779 -0.319 RESID 23 (K): -0.793 0.073 0.787 -0.072 0.469 -0.445 RESID 24 (V): 1.952 0.215 -0.969 -0.756 1.823 -0.093 RESID 25 (E): -0.156 -0.291 0.361 0.511 -0.346 -0.176 RESID 26 (L): 0.425 0.518 0.695 -1.222 1.413 -0.036 RESID 27 (E): -4.373 0.070 -1.423 -0.255 0.336 0.295 RESID 28 (N): -2.462 -0.119 0.481 -0.631 -1.247 -0.755 RESID 29 (G): 0.706 ----- 0.801 0.060 ----- -1.214 RESID 30 (H): -2.047 -0.132 -0.021 0.665 -1.098 -0.254 RESID 31 (E): -1.916 0.261 0.600 -0.145 1.050 -0.202 RESID 32 (I): 1.083 -0.086 0.481 -0.005 1.333 -0.014 RESID 33 (L): -0.783 -0.165 -0.061 0.338 0.988 -0.231 RESID 34 (A): -0.818 0.277 0.604 -0.114 -0.075 0.282 RESID 35 (H): -2.128 -0.011 -0.892 -0.301 -0.173 -1.039 RESID 36 (V): -3.753 -0.229 -0.355 1.477 0.672 1.275 RESID 37 (S): 0.329 -0.033 -1.305 -0.375 0.717 -0.429 RESID 38 (G): 12.659 ----- -0.739 -0.010 ----- -0.165 RESID 39 (K): -1.284 -0.004 -0.850 -0.912 0.560 0.681 RESID 40 (I): -0.334 0.117 -0.530 -1.655 -0.259 -0.496 RESID 41 (R): 1.272 -0.094 -0.280 -0.553 -0.737 0.490 RESID 42 (M): 3.019 -0.169 -0.794 -0.984 -0.699 -0.098 RESID 43 (N): -0.325 -0.149 0.333 1.223 -2.034 0.298 RESID 44 (Y): 3.520 -0.302 -1.791 2.211 -0.272 -0.352 RESID 45 (I): 2.310 -0.341 -1.162 1.237 2.968 -0.367 RESID 46 (R): 3.661 0.079 -1.481 -0.258 -0.154 0.113 RESID 47 (I): 3.569 0.093 -1.125 1.042 0.939 -0.260 RESID 48 (L): 0.885 -0.043 -0.198 1.112 -1.789 0.633 RESID 49 (P): ----- -0.466 -0.327 -0.095 -0.399 ----- RESID 50 (G): 0.928 ----- 0.074 -0.084 ----- 0.117 RESID 51 (D): 1.386 -0.279 0.635 1.850 -1.090 0.340 RESID 52 (K): -0.886 0.103 0.990 0.036 -1.363 0.137 RESID 53 (V): -6.001 0.608 -0.091 -1.338 0.765 -0.410 RESID 54 (T): -2.248 0.129 0.691 -0.613 0.475 -0.344 RESID 55 (V): -3.929 -0.117 0.584 0.049 -1.027 0.053 RESID 56 (E): -5.565 0.190 0.833 -1.007 2.079 0.018 RESID 57 (M): 2.019 -0.212 0.293 0.073 -0.868 -0.098 RESID 58 (S): -0.055 0.169 -0.194 -1.509 1.567 0.632 RESID 59 (P): ----- -0.242 -0.280 -1.165 0.106 ----- RESID 60 (Y): -4.311 0.019 -0.178 -1.150 -0.823 -0.584 RESID 61 (D): 0.388 0.255 -1.824 -0.804 -1.488 -0.543 RESID 62 (L): 5.658 0.566 1.252 -0.616 0.956 0.607 RESID 63 (T): -2.966 0.410 1.364 -0.402 -0.972 -0.291 RESID 64 (R): -2.509 0.477 0.480 0.608 1.019 -1.577 RESID 65 (G): -3.583 ----- -0.922 0.299 ----- 0.760 RESID 66 (R): -1.033 -0.550 0.987 -0.695 -1.357 -0.043 RESID 67 (I): -2.310 -0.627 0.167 2.216 0.482 -0.105 RESID 68 (T): -3.703 -0.186 0.228 -0.630 -0.957 0.183 RESID 69 (Y): -0.577 -0.373 -0.459 0.926 -0.964 -0.088 RESID 70 (R): 3.392 0.165 0.592 -0.044 0.073 -0.315 RESID 71 (Y): -0.035 -0.271 0.824 0.452 -1.261 -0.057 DATA CS_STAT_INFO N RMS: 2.957 ppm Count: 64 Average Difference: 0.355 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 72 Average Difference: -0.030 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 67 Average Difference: 0.089 +/- 0.807 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 67 Average Difference: -0.057 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 62 Average Difference: 0.009 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 64 Average Difference: 0.059 +/- 0.491 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 119.729 1.907 RESID 5 (D): HA 4.581 4.581 4.786 -0.205 RESID 5 (D): C 175.317 175.317 175.138 0.179 RESID 5 (D): CA 54.687 54.687 53.092 1.595 RESID 5 (D): CB 41.260 41.260 42.733 -1.474 RESID 5 (D): H 8.370 8.370 7.879 0.491 RESID 6 (V): N 116.054 116.054 119.158 -3.104 RESID 6 (V): HA 4.555 4.555 4.479 0.076 RESID 6 (V): C 174.969 174.969 175.298 -0.329 RESID 6 (V): CA 60.949 60.949 61.274 -0.325 RESID 6 (V): CB 35.032 35.032 34.655 0.377 RESID 6 (V): H 7.702 7.702 8.501 -0.799 RESID 7 (I): N 123.240 123.240 126.171 -2.931 RESID 7 (I): HA 4.382 4.382 4.512 -0.130 RESID 7 (I): C 174.177 174.177 174.753 -0.576 RESID 7 (I): CA 60.100 60.100 59.996 0.104 RESID 7 (I): CB 40.712 40.712 42.778 -2.066 RESID 7 (I): H 8.748 8.748 9.194 -0.446 RESID 8 (E): N 124.266 124.266 125.642 -1.376 RESID 8 (E): HA 5.350 5.350 5.441 -0.091 RESID 8 (E): C 175.592 175.592 175.639 -0.047 RESID 8 (E): CA 54.724 54.724 55.407 -0.684 RESID 8 (E): CB 33.510 33.510 31.092 2.418 RESID 8 (E): H 8.236 8.236 8.539 -0.303 RESID 9 (L): N 125.462 125.462 125.099 0.363 RESID 9 (L): HA 4.777 4.777 4.786 -0.009 RESID 9 (L): C 174.654 174.654 176.089 -1.435 RESID 9 (L): CA 53.872 53.872 53.300 0.572 RESID 9 (L): CB 47.173 47.173 46.194 0.979 RESID 9 (L): H 8.947 8.947 9.079 -0.132 RESID 10 (E): N 119.884 119.884 119.515 0.369 RESID 10 (E): HA 5.176 5.176 5.434 -0.258 RESID 10 (E): C 176.424 176.424 176.414 0.010 RESID 10 (E): CA 55.272 55.272 54.773 0.499 RESID 10 (E): CB 31.815 31.815 32.786 -0.971 RESID 10 (E): H 8.697 8.697 8.631 0.066 RESID 11 (G): N 107.302 107.302 109.449 -2.147 RESID 11 (G): C 171.493 171.493 172.352 -0.859 RESID 11 (G): CA 45.682 45.682 45.207 0.475 RESID 11 (G): H 8.896 8.896 8.505 0.391 RESID 12 (T): N 115.723 115.723 116.707 -0.984 RESID 12 (T): HA 5.057 5.057 5.126 -0.069 RESID 12 (T): C 174.347 174.347 173.446 0.901 RESID 12 (T): CA 61.226 61.226 61.764 -0.538 RESID 12 (T): CB 71.245 71.245 71.712 -0.467 RESID 12 (T): H 8.551 8.551 9.059 -0.508 RESID 13 (V): N 127.141 127.141 126.993 0.148 RESID 13 (V): HA 3.800 3.800 4.539 -0.739 RESID 13 (V): C 175.760 175.760 174.493 1.267 RESID 13 (V): CA 64.518 64.518 60.656 3.862 RESID 13 (V): CB 31.555 31.555 33.081 -1.526 RESID 13 (V): H 9.135 9.135 9.110 0.025 RESID 14 (L): N 129.942 129.942 129.569 0.373 RESID 14 (L): HA 4.550 4.550 4.453 0.097 RESID 14 (L): C 176.277 176.277 176.606 -0.329 RESID 14 (L): CA 55.675 55.675 56.119 -0.444 RESID 14 (L): CB 44.004 44.004 42.888 1.116 RESID 14 (L): H 9.536 9.536 8.650 0.886 RESID 15 (D): N 113.621 113.621 115.215 -1.594 RESID 15 (D): HA 4.978 4.978 4.940 0.038 RESID 15 (D): C 174.864 174.864 174.757 0.107 RESID 15 (D): CA 53.317 53.317 52.871 0.446 RESID 15 (D): CB 44.770 44.770 43.145 1.625 RESID 15 (D): H 7.609 7.609 7.777 -0.168 RESID 16 (T): N 115.901 115.901 113.007 2.894 RESID 16 (T): HA 4.298 4.298 4.665 -0.367 RESID 16 (T): C 172.704 172.704 174.060 -1.356 RESID 16 (T): CA 60.251 60.251 61.522 -1.270 RESID 16 (T): CB 69.494 69.494 69.445 0.049 RESID 16 (T): H 8.841 8.841 8.427 0.414 RESID 17 (L): N 125.747 125.747 126.812 -1.065 RESID 17 (L): HA 4.683 4.683 4.738 -0.055 RESID 17 (L): C 174.509 174.509 175.204 -0.695 RESID 17 (L): CA 52.794 52.794 51.681 1.113 RESID 17 (L): CB 42.581 42.581 42.105 0.476 RESID 17 (L): H 7.913 7.913 7.505 0.408 RESID 18 (P): HA 4.324 4.324 4.277 0.047 RESID 18 (P): C 175.973 175.973 176.321 -0.348 RESID 18 (P): CA 63.149 63.149 63.403 -0.254 RESID 18 (P): CB 32.228 32.228 31.932 0.296 RESID 19 (N): N 115.147 115.147 116.695 -1.548 RESID 19 (N): HA 4.231 4.231 4.330 -0.099 RESID 19 (N): C 174.180 174.180 175.088 -0.908 RESID 19 (N): CA 54.099 54.099 53.655 0.444 RESID 19 (N): CB 36.910 36.910 36.705 0.205 RESID 19 (N): H 8.598 8.598 8.787 -0.189 RESID 20 (A): N 116.191 116.191 114.530 1.661 RESID 20 (A): HA 3.801 3.801 3.532 0.269 RESID 20 (A): C 174.990 174.990 174.875 0.115 RESID 20 (A): CA 52.956 52.956 52.902 0.054 RESID 20 (A): CB 16.543 16.543 17.733 -1.190 RESID 20 (A): H 8.335 8.335 8.211 0.124 RESID 21 (M): N 113.560 113.560 116.315 -2.755 RESID 21 (M): HA 5.124 5.124 5.126 -0.002 RESID 21 (M): C 175.205 175.205 174.219 0.986 RESID 21 (M): CA 54.597 54.597 53.826 0.771 RESID 21 (M): CB 35.150 35.150 36.296 -1.146 RESID 21 (M): H 6.302 6.302 6.941 -0.639 RESID 22 (F): N 117.199 117.199 118.719 -1.520 RESID 22 (F): HA 4.918 4.918 4.865 0.053 RESID 22 (F): C 174.697 174.697 173.772 0.925 RESID 22 (F): CA 57.132 57.132 57.160 -0.028 RESID 22 (F): CB 43.134 43.134 43.695 -0.561 RESID 22 (F): H 9.007 9.007 9.292 -0.285 RESID 23 (K): N 122.934 122.934 124.574 -1.640 RESID 23 (K): HA 5.117 5.117 4.981 0.136 RESID 23 (K): C 175.853 175.853 174.968 0.885 RESID 23 (K): CA 55.596 55.596 55.738 -0.142 RESID 23 (K): CB 34.022 34.022 33.066 0.955 RESID 23 (K): H 8.340 8.340 8.428 -0.088 RESID 24 (V): N 128.487 128.487 127.256 1.231 RESID 24 (V): HA 4.641 4.641 4.522 0.119 RESID 24 (V): C 173.199 173.199 174.345 -1.146 RESID 24 (V): CA 60.705 60.705 60.968 -0.263 RESID 24 (V): CB 35.609 35.609 34.438 1.171 RESID 24 (V): H 9.123 9.123 8.961 0.162 RESID 25 (E): N 127.440 127.440 126.514 0.926 RESID 25 (E): HA 4.713 4.713 5.146 -0.433 RESID 25 (E): C 176.358 176.358 176.534 -0.176 RESID 25 (E): CA 54.907 54.907 54.677 0.230 RESID 25 (E): CB 31.639 31.639 31.156 0.483 RESID 25 (E): H 9.017 9.017 8.999 0.018 RESID 26 (L): N 128.629 128.629 126.920 1.709 RESID 26 (L): HA 4.804 4.804 4.301 0.503 RESID 26 (L): C 179.339 179.339 178.676 0.663 RESID 26 (L): CA 54.822 54.822 56.237 -1.415 RESID 26 (L): CB 43.568 43.568 42.249 1.319 RESID 26 (L): H 9.101 9.101 9.242 -0.141 RESID 27 (E): N 119.613 119.613 122.280 -2.667 RESID 27 (E): HA 4.162 4.162 4.060 0.102 RESID 27 (E): C 175.724 175.724 177.706 -1.982 RESID 27 (E): CA 58.389 58.389 58.923 -0.534 RESID 27 (E): CB 29.682 29.682 29.035 0.647 RESID 27 (E): H 8.794 8.794 8.450 0.344 RESID 28 (N): N 114.625 114.625 116.791 -2.166 RESID 28 (N): HA 4.611 4.611 4.677 -0.066 RESID 28 (N): C 176.299 176.299 176.312 -0.013 RESID 28 (N): CA 52.481 52.481 53.370 -0.889 RESID 28 (N): CB 37.706 37.706 39.236 -1.530 RESID 28 (N): H 7.183 7.183 7.974 -0.791 RESID 29 (G): N 107.903 107.903 108.004 -0.101 RESID 29 (G): C 174.243 174.243 173.436 0.807 RESID 29 (G): CA 45.307 45.307 45.378 -0.071 RESID 29 (G): H 6.899 6.899 8.154 -1.255 RESID 30 (H): N 118.953 118.953 120.056 -1.103 RESID 30 (H): HA 4.664 4.664 4.778 -0.114 RESID 30 (H): C 173.476 173.476 173.549 -0.073 RESID 30 (H): CA 55.947 55.947 55.476 0.471 RESID 30 (H): CB 30.161 30.161 31.711 -1.550 RESID 30 (H): H 7.739 7.739 7.913 -0.174 RESID 31 (E): N 123.512 123.512 124.234 -0.722 RESID 31 (E): HA 5.241 5.241 4.975 0.266 RESID 31 (E): C 176.181 176.181 175.232 0.949 RESID 31 (E): CA 55.088 55.088 55.381 -0.293 RESID 31 (E): CB 31.883 31.883 30.694 1.189 RESID 31 (E): H 8.495 8.495 8.602 -0.107 RESID 32 (I): N 117.654 117.654 116.664 0.990 RESID 32 (I): HA 4.714 4.714 5.144 -0.430 RESID 32 (I): C 174.438 174.438 173.968 0.470 RESID 32 (I): CA 59.190 59.190 59.123 0.067 RESID 32 (I): CB 43.234 43.234 42.101 1.133 RESID 32 (I): H 9.005 9.005 9.048 -0.043 RESID 33 (L): N 122.166 122.166 123.861 -1.695 RESID 33 (L): HA 5.217 5.217 5.297 -0.080 RESID 33 (L): C 176.190 176.190 176.041 0.149 RESID 33 (L): CA 53.843 53.843 53.446 0.397 RESID 33 (L): CB 43.758 43.758 43.113 0.645 RESID 33 (L): H 7.713 7.713 8.619 -0.906 RESID 34 (A): N 125.096 125.096 125.573 -0.477 RESID 34 (A): HA 5.492 5.492 5.359 0.133 RESID 34 (A): C 175.700 175.700 175.315 0.385 RESID 34 (A): CA 50.257 50.257 50.081 0.176 RESID 34 (A): CB 23.151 23.151 23.021 0.130 RESID 34 (A): H 9.442 9.442 9.153 0.289 RESID 35 (H): N 117.670 117.670 121.661 -3.991 RESID 35 (H): HA 5.508 5.508 5.553 -0.046 RESID 35 (H): C 174.787 174.787 175.235 -0.448 RESID 35 (H): CA 54.429 54.429 54.897 -0.468 RESID 35 (H): CB 33.178 33.178 33.836 -0.658 RESID 35 (H): H 7.751 7.751 8.627 -0.876 RESID 36 (V): N 119.236 119.236 120.243 -1.007 RESID 36 (V): HA 4.402 4.402 4.320 0.082 RESID 36 (V): C 175.551 175.551 175.733 -0.182 RESID 36 (V): CA 62.333 62.333 61.422 0.911 RESID 36 (V): CB 33.389 33.389 32.894 0.495 RESID 36 (V): H 9.217 9.217 7.816 1.401 RESID 37 (S): N 119.884 119.884 118.607 1.277 RESID 37 (S): HA 4.425 4.425 4.458 -0.033 RESID 37 (S): C 175.003 175.003 176.074 -1.071 RESID 37 (S): CA 57.971 57.971 58.341 -0.370 RESID 37 (S): CB 64.761 64.761 64.598 0.163 RESID 37 (S): H 8.375 8.375 8.103 0.272 RESID 38 (G): N 122.166 122.166 109.081 13.085 RESID 38 (G): C 175.253 175.253 176.276 -1.023 RESID 38 (G): CA 46.755 46.755 47.036 -0.281 RESID 38 (G): H 8.822 8.822 8.958 -0.136 RESID 39 (K): N 120.070 120.070 120.830 -0.760 RESID 39 (K): HA 4.057 4.057 4.224 -0.167 RESID 39 (K): C 177.734 177.734 177.514 0.220 RESID 39 (K): CA 58.036 58.036 57.678 0.358 RESID 39 (K): CB 32.988 32.988 32.247 0.741 RESID 39 (K): H 8.135 8.135 7.473 0.662 RESID 40 (I): N 117.925 117.925 119.085 -1.160 RESID 40 (I): HA 4.030 4.030 3.924 0.106 RESID 40 (I): C 176.736 176.736 178.362 -1.626 RESID 40 (I): CA 61.757 61.757 63.558 -1.801 RESID 40 (I): CB 37.802 37.802 38.489 -0.687 RESID 40 (I): H 7.416 7.416 7.534 -0.118 RESID 41 (R): N 122.141 122.141 121.171 0.970 RESID 41 (R): HA 4.106 4.106 4.041 0.065 RESID 41 (R): C 177.543 177.543 177.627 -0.084 RESID 41 (R): CA 58.036 58.036 59.086 -1.050 RESID 41 (R): CB 30.110 30.110 30.355 -0.245 RESID 41 (R): H 7.912 7.912 8.211 -0.299 RESID 42 (M): N 118.223 118.223 114.977 3.246 RESID 42 (M): HA 4.281 4.281 4.251 0.030 RESID 42 (M): C 175.862 175.862 176.063 -0.201 RESID 42 (M): CA 56.299 56.299 56.890 -0.591 RESID 42 (M): CB 32.465 32.465 32.904 -0.439 RESID 42 (M): H 8.090 8.090 7.562 0.528 RESID 43 (N): N 117.020 117.020 116.421 0.599 RESID 43 (N): HA 4.622 4.622 4.754 -0.132 RESID 43 (N): C 174.616 174.616 174.509 0.107 RESID 43 (N): CA 53.276 53.276 52.277 0.999 RESID 43 (N): CB 38.831 38.831 40.330 -1.499 RESID 43 (N): H 7.843 7.843 7.323 0.520 RESID 44 (Y): N 117.998 117.998 122.396 -4.398 RESID 44 (Y): HA 4.347 4.347 4.538 -0.191 RESID 44 (Y): C 175.211 175.211 175.529 -0.318 RESID 44 (Y): CA 58.652 58.652 58.263 0.389 RESID 44 (Y): CB 37.603 37.603 36.502 1.101 RESID 44 (Y): H 7.712 7.712 8.743 -1.031 RESID 45 (I): N 120.711 120.711 121.312 -0.601 RESID 45 (I): HA 3.943 3.943 4.443 -0.500 RESID 45 (I): C 173.895 173.895 175.877 -1.982 RESID 45 (I): CA 61.254 61.254 59.180 2.074 RESID 45 (I): CB 38.574 38.574 38.742 -0.168 RESID 45 (I): H 7.466 7.466 7.768 -0.302 RESID 46 (R): N 124.912 124.912 122.937 1.975 RESID 46 (R): HA 4.384 4.384 4.708 -0.324 RESID 46 (R): C 174.759 174.759 174.464 0.295 RESID 46 (R): CA 55.534 55.534 55.597 -0.063 RESID 46 (R): CB 30.762 30.762 31.232 -0.470 RESID 46 (R): H 8.077 8.077 8.435 -0.358 RESID 47 (I): N 125.326 125.326 123.814 1.512 RESID 47 (I): HA 4.024 4.024 4.602 -0.578 RESID 47 (I): C 173.922 173.922 175.362 -1.440 RESID 47 (I): CA 60.862 60.862 58.811 2.051 RESID 47 (I): CB 37.726 37.726 38.895 -1.169 RESID 47 (I): H 7.966 7.966 8.461 -0.495 RESID 48 (L): N 128.989 128.989 130.262 -1.273 RESID 48 (L): HA 4.864 4.864 4.927 -0.063 RESID 48 (L): C 174.217 174.217 174.328 -0.111 RESID 48 (L): CA 51.715 51.715 51.166 0.549 RESID 48 (L): CB 43.523 43.523 44.879 -1.356 RESID 48 (L): H 8.765 8.765 9.270 -0.505 RESID 49 (P): HA 3.858 3.858 4.355 -0.497 RESID 49 (P): C 176.960 176.960 177.160 -0.200 RESID 49 (P): CA 63.941 63.941 64.071 -0.130 RESID 49 (P): CB 31.256 31.256 31.496 -0.240 RESID 50 (G): N 114.638 114.638 114.243 0.395 RESID 50 (G): C 174.448 174.448 174.278 0.170 RESID 50 (G): CA 44.707 44.707 44.831 -0.124 RESID 50 (G): H 9.317 9.317 9.350 -0.033 RESID 51 (D): N 121.882 121.882 123.032 -1.150 RESID 51 (D): HA 4.533 4.533 4.791 -0.258 RESID 51 (D): C 175.327 175.327 175.079 0.248 RESID 51 (D): CA 55.393 55.393 54.118 1.275 RESID 51 (D): CB 41.197 41.197 42.201 -1.004 RESID 51 (D): H 8.099 8.099 8.103 -0.004 RESID 52 (K): N 121.338 121.338 119.745 1.593 RESID 52 (K): HA 5.087 5.087 5.371 -0.284 RESID 52 (K): C 176.315 176.315 175.770 0.545 RESID 52 (K): CA 54.652 54.652 54.819 -0.168 RESID 52 (K): CB 32.597 32.597 35.414 -2.817 RESID 52 (K): H 8.410 8.410 8.755 -0.345 RESID 53 (V): N 114.761 114.761 117.869 -3.108 RESID 53 (V): HA 5.250 5.250 4.750 0.500 RESID 53 (V): C 174.278 174.278 174.403 -0.125 RESID 53 (V): CA 57.980 57.980 59.514 -1.534 RESID 53 (V): CB 36.262 36.262 34.895 1.367 RESID 53 (V): H 8.693 8.693 8.873 -0.180 RESID 54 (T): N 117.231 117.231 121.170 -3.939 RESID 54 (T): HA 4.837 4.837 5.001 -0.164 RESID 54 (T): C 173.923 173.923 173.258 0.665 RESID 54 (T): CA 62.448 62.448 62.672 -0.224 RESID 54 (T): CB 69.891 69.891 69.569 0.322 RESID 54 (T): H 8.296 8.296 8.723 -0.427 RESID 55 (V): N 124.203 124.203 127.976 -3.773 RESID 55 (V): HA 4.832 4.832 5.169 -0.337 RESID 55 (V): C 174.106 174.106 173.972 0.134 RESID 55 (V): CA 59.551 59.551 58.996 0.555 RESID 55 (V): CB 34.576 34.576 35.314 -0.738 RESID 55 (V): H 9.331 9.331 9.288 0.043 RESID 56 (E): N 123.984 123.984 128.212 -4.228 RESID 56 (E): HA 5.220 5.220 5.033 0.187 RESID 56 (E): C 176.645 176.645 175.423 1.222 RESID 56 (E): CA 54.402 54.402 54.795 -0.393 RESID 56 (E): CB 32.700 32.700 30.355 2.345 RESID 56 (E): H 9.143 9.143 9.207 -0.064 RESID 57 (M): N 123.465 123.465 121.509 1.956 RESID 57 (M): HA 4.795 4.795 5.005 -0.210 RESID 57 (M): C 174.899 174.899 174.404 0.495 RESID 57 (M): CA 54.339 54.339 54.526 -0.187 RESID 57 (M): CB 36.252 36.252 37.286 -1.034 RESID 57 (M): H 9.173 9.173 9.122 0.051 RESID 58 (S): N 117.390 117.390 115.984 1.406 RESID 58 (S): HA 5.039 5.039 5.143 -0.104 RESID 58 (S): C 174.693 174.693 174.662 0.031 RESID 58 (S): CA 54.932 54.932 55.417 -0.485 RESID 58 (S): CB 64.587 64.587 63.009 1.578 RESID 58 (S): H 9.184 9.184 8.998 0.186 RESID 59 (P): HA 4.106 4.106 4.321 -0.215 RESID 59 (P): C 176.290 176.290 176.793 -0.503 RESID 59 (P): CA 63.853 63.853 64.811 -0.958 RESID 59 (P): CB 31.766 31.766 31.552 0.214 RESID 60 (Y): N 113.938 113.938 116.847 -2.909 RESID 60 (Y): HA 4.489 4.489 4.419 0.070 RESID 60 (Y): C 175.439 175.439 175.804 -0.365 RESID 60 (Y): CA 57.342 57.342 59.504 -2.162 RESID 60 (Y): CB 38.293 38.293 39.025 -0.732 RESID 60 (Y): H 7.307 7.307 8.036 -0.729 RESID 61 (D): N 118.283 118.283 119.177 -0.894 RESID 61 (D): HA 4.767 4.767 4.548 0.219 RESID 61 (D): C 174.996 174.996 176.773 -1.777 RESID 61 (D): CA 53.842 53.842 55.158 -1.316 RESID 61 (D): CB 41.422 41.422 43.523 -2.100 RESID 61 (D): H 7.418 7.418 7.939 -0.521 RESID 62 (L): N 124.044 124.044 117.297 6.747 RESID 62 (L): HA 4.487 4.487 3.887 0.600 RESID 62 (L): C 177.109 177.109 175.007 2.102 RESID 62 (L): CA 55.230 55.230 55.834 -0.604 RESID 62 (L): CB 40.930 40.930 40.870 0.060 RESID 62 (L): H 8.743 8.743 8.115 0.628 RESID 63 (T): N 107.624 107.624 111.186 -3.562 RESID 63 (T): HA 4.608 4.608 4.389 0.219 RESID 63 (T): C 174.873 174.873 173.210 1.663 RESID 63 (T): CA 62.686 62.686 61.960 0.726 RESID 63 (T): CB 70.393 70.393 69.921 0.472 RESID 63 (T): H 8.415 8.415 8.390 0.025 RESID 64 (R): N 120.138 120.138 117.761 2.377 RESID 64 (R): HA 5.619 5.619 5.421 0.198 RESID 64 (R): C 174.858 174.858 173.859 0.999 RESID 64 (R): CA 54.218 54.218 54.209 0.009 RESID 64 (R): CB 34.526 34.526 34.137 0.389 RESID 64 (R): H 7.200 7.200 7.486 -0.286 RESID 65 (G): N 106.034 106.034 106.748 -0.714 RESID 65 (G): C 171.075 171.075 171.713 -0.638 RESID 65 (G): CA 45.353 45.353 45.590 -0.237 RESID 65 (G): H 8.618 8.618 8.035 0.583 RESID 66 (R): N 118.635 118.635 119.186 -0.551 RESID 66 (R): HA 4.986 4.986 5.533 -0.547 RESID 66 (R): C 175.345 175.345 174.808 0.537 RESID 66 (R): CA 53.691 53.691 53.986 -0.295 RESID 66 (R): CB 33.411 33.411 34.786 -1.375 RESID 66 (R): H 8.621 8.621 8.764 -0.143 RESID 67 (I): N 125.220 125.220 126.254 -1.034 RESID 67 (I): HA 4.402 4.402 4.716 -0.314 RESID 67 (I): C 176.084 176.084 176.443 -0.359 RESID 67 (I): CA 62.299 62.299 61.395 0.904 RESID 67 (I): CB 39.359 39.359 37.861 1.498 RESID 67 (I): H 9.083 9.083 9.029 0.054 RESID 68 (T): N 117.584 117.584 122.108 -4.524 RESID 68 (T): HA 4.435 4.435 4.489 -0.054 RESID 68 (T): C 174.406 174.406 174.526 -0.120 RESID 68 (T): CA 61.164 61.164 62.113 -0.949 RESID 68 (T): CB 69.514 69.514 70.773 -1.260 RESID 68 (T): H 8.691 8.691 8.906 -0.215 RESID 69 (Y): N 120.904 120.904 120.228 0.676 RESID 69 (Y): HA 4.353 4.353 4.688 -0.335 RESID 69 (Y): C 172.657 172.657 172.927 -0.270 RESID 69 (Y): CA 58.734 58.734 58.296 0.438 RESID 69 (Y): CB 41.431 41.431 41.680 -0.249 RESID 69 (Y): H 7.479 7.479 7.519 -0.040 RESID 70 (R): N 125.781 125.781 123.522 2.259 RESID 70 (R): HA 4.691 4.691 4.673 0.018 RESID 70 (R): C 174.016 174.016 173.539 0.477 RESID 70 (R): CA 54.661 54.661 54.464 0.197 RESID 70 (R): CB 31.816 31.816 31.215 0.601 RESID 70 (R): H 7.439 7.439 7.778 -0.339 RESID 71 (Y): N 124.942 124.942 125.092 -0.150 RESID 71 (Y): HA 4.251 4.251 4.643 -0.392 RESID 71 (Y): C 175.278 175.278 174.206 1.072 RESID 71 (Y): CA 58.445 58.445 56.957 1.488 RESID 71 (Y): CB 38.803 38.803 42.611 -3.808 RESID 71 (Y): H 8.478 8.478 8.944 -0.466 N HA C CA CB H RESID 6 (V): -3.104 0.076 -0.329 -0.325 0.377 -0.799 RESID 7 (I): -2.931 -0.130 -0.576 0.104 -2.066 -0.446 RESID 8 (E): -1.376 -0.091 -0.047 -0.684 2.418 -0.303 RESID 9 (L): 0.363 -0.009 -1.435 0.572 0.979 -0.132 RESID 10 (E): 0.369 -0.258 0.010 0.499 -0.971 0.066 RESID 11 (G): -2.147 ----- -0.859 0.475 ----- 0.391 RESID 12 (T): -0.984 -0.069 0.901 -0.538 -0.467 -0.508 RESID 13 (V): 0.148 -0.739 1.267 3.862 -1.526 0.025 RESID 14 (L): 0.373 0.097 -0.329 -0.444 1.116 0.886 RESID 15 (D): -1.594 0.038 0.107 0.446 1.625 -0.168 RESID 16 (T): 2.894 -0.367 -1.356 -1.270 0.049 0.414 RESID 17 (L): -1.065 -0.055 -0.695 1.113 0.476 0.408 RESID 18 (P): ----- 0.047 -0.348 -0.254 0.296 ----- RESID 19 (N): -1.548 -0.099 -0.908 0.444 0.205 -0.189 RESID 20 (A): 1.661 0.269 0.115 0.054 -1.190 0.124 RESID 21 (M): -2.755 -0.002 0.986 0.771 -1.146 -0.639 RESID 22 (F): -1.520 0.053 0.925 -0.028 -0.561 -0.285 RESID 23 (K): -1.640 0.136 0.885 -0.142 0.955 -0.088 RESID 24 (V): 1.231 0.119 -1.146 -0.263 1.171 0.162 RESID 25 (E): 0.926 -0.433 -0.176 0.230 0.483 0.018 RESID 26 (L): 1.709 0.503 0.663 -1.415 1.319 -0.141 RESID 27 (E): -2.667 0.102 -1.982 -0.534 0.647 0.344 RESID 28 (N): -2.166 -0.066 -0.013 -0.889 -1.530 -0.791 RESID 29 (G): -0.101 ----- 0.807 -0.071 ----- -1.255 RESID 30 (H): -1.103 -0.114 -0.073 0.471 -1.550 -0.174 RESID 31 (E): -0.722 0.266 0.949 -0.293 1.189 -0.107 RESID 32 (I): 0.990 -0.430 0.470 0.067 1.133 -0.043 RESID 33 (L): -1.695 -0.080 0.149 0.397 0.645 -0.906 RESID 34 (A): -0.477 0.133 0.385 0.176 0.130 0.289 RESID 35 (H): -3.991 -0.046 -0.448 -0.468 -0.658 -0.876 RESID 36 (V): -1.007 0.082 -0.182 0.911 0.495 1.401 RESID 37 (S): 1.277 -0.033 -1.071 -0.370 0.163 0.272 RESID 38 (G): 13.085 ----- -1.023 -0.281 ----- -0.136 RESID 39 (K): -0.760 -0.167 0.220 0.358 0.741 0.662 RESID 40 (I): -1.160 0.106 -1.626 -1.801 -0.687 -0.118 RESID 41 (R): 0.970 0.065 -0.084 -1.050 -0.245 -0.299 RESID 42 (M): 3.246 0.030 -0.201 -0.591 -0.439 0.528 RESID 43 (N): 0.599 -0.132 0.107 0.999 -1.499 0.520 RESID 44 (Y): -4.398 -0.191 -0.318 0.389 1.101 -1.031 RESID 45 (I): -0.601 -0.500 -1.982 2.074 -0.168 -0.302 RESID 46 (R): 1.975 -0.324 0.295 -0.063 -0.470 -0.358 RESID 47 (I): 1.512 -0.578 -1.440 2.051 -1.169 -0.495 RESID 48 (L): -1.273 -0.063 -0.111 0.549 -1.356 -0.505 RESID 49 (P): ----- -0.497 -0.200 -0.130 -0.240 ----- RESID 50 (G): 0.395 ----- 0.170 -0.124 ----- -0.033 RESID 51 (D): -1.150 -0.258 0.248 1.275 -1.004 -0.004 RESID 52 (K): 1.593 -0.284 0.545 -0.168 -2.817 -0.345 RESID 53 (V): -3.108 0.500 -0.125 -1.534 1.367 -0.180 RESID 54 (T): -3.939 -0.164 0.665 -0.224 0.322 -0.427 RESID 55 (V): -3.773 -0.337 0.134 0.555 -0.738 0.043 RESID 56 (E): -4.228 0.187 1.222 -0.393 2.345 -0.064 RESID 57 (M): 1.956 -0.210 0.495 -0.187 -1.034 0.051 RESID 58 (S): 1.406 -0.104 0.031 -0.485 1.578 0.186 RESID 59 (P): ----- -0.215 -0.503 -0.958 0.214 ----- RESID 60 (Y): -2.909 0.070 -0.365 -2.162 -0.732 -0.729 RESID 61 (D): -0.894 0.219 -1.777 -1.316 -2.100 -0.521 RESID 62 (L): 6.747 0.600 2.102 -0.604 0.060 0.628 RESID 63 (T): -3.562 0.219 1.663 0.726 0.472 0.025 RESID 64 (R): 2.377 0.198 0.999 0.009 0.389 -0.286 RESID 65 (G): -0.714 ----- -0.638 -0.237 ----- 0.583 RESID 66 (R): -0.551 -0.547 0.537 -0.295 -1.375 -0.143 RESID 67 (I): -1.034 -0.314 -0.359 0.904 1.498 0.054 RESID 68 (T): -4.524 -0.054 -0.120 -0.949 -1.260 -0.215 RESID 69 (Y): 0.676 -0.335 -0.270 0.438 -0.249 -0.040 RESID 70 (R): 2.259 0.018 0.477 0.197 0.601 -0.339 RESID 71 (Y): -0.150 -0.392 1.072 1.488 -3.808 -0.466 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 64 Average Difference: 0.323 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 72 Average Difference: 0.010 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 67 Average Difference: 0.050 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 67 Average Difference: -0.040 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 62 Average Difference: 0.129 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 64 Average Difference: 0.099 +/- 0.473 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 120.314 1.322 RESID 5 (D): HA 4.581 4.581 4.545 0.036 RESID 5 (D): C 175.317 175.317 176.224 -0.907 RESID 5 (D): CA 54.687 54.687 55.650 -0.963 RESID 5 (D): CB 41.260 41.260 40.640 0.620 RESID 5 (D): H 8.370 8.370 8.445 -0.075 RESID 6 (V): N 116.054 116.054 118.060 -2.006 RESID 6 (V): HA 4.555 4.555 4.195 0.360 RESID 6 (V): C 174.969 174.969 174.760 0.209 RESID 6 (V): CA 60.949 60.949 61.452 -0.503 RESID 6 (V): CB 35.032 35.032 33.904 1.128 RESID 6 (V): H 7.702 7.702 7.574 0.128 RESID 7 (I): N 123.240 123.240 122.571 0.669 RESID 7 (I): HA 4.382 4.382 4.978 -0.596 RESID 7 (I): C 174.177 174.177 174.997 -0.820 RESID 7 (I): CA 60.100 60.100 58.087 2.013 RESID 7 (I): CB 40.712 40.712 40.194 0.518 RESID 7 (I): H 8.748 8.748 9.217 -0.469 RESID 8 (E): N 124.266 124.266 127.194 -2.928 RESID 8 (E): HA 5.350 5.350 5.523 -0.173 RESID 8 (E): C 175.592 175.592 174.828 0.764 RESID 8 (E): CA 54.724 54.724 54.213 0.511 RESID 8 (E): CB 33.510 33.510 31.645 1.865 RESID 8 (E): H 8.236 8.236 8.307 -0.071 RESID 9 (L): N 125.462 125.462 123.862 1.600 RESID 9 (L): HA 4.777 4.777 4.784 -0.007 RESID 9 (L): C 174.654 174.654 175.388 -0.734 RESID 9 (L): CA 53.872 53.872 53.370 0.502 RESID 9 (L): CB 47.173 47.173 46.758 0.415 RESID 9 (L): H 8.947 8.947 9.166 -0.219 RESID 10 (E): N 119.884 119.884 120.695 -0.811 RESID 10 (E): HA 5.176 5.176 5.067 0.109 RESID 10 (E): C 176.424 176.424 175.883 0.541 RESID 10 (E): CA 55.272 55.272 54.880 0.392 RESID 10 (E): CB 31.815 31.815 31.793 0.022 RESID 10 (E): H 8.697 8.697 9.206 -0.509 RESID 11 (G): N 107.302 107.302 111.148 -3.846 RESID 11 (G): C 171.493 171.493 172.656 -1.163 RESID 11 (G): CA 45.682 45.682 44.167 1.515 RESID 11 (G): H 8.896 8.896 9.172 -0.276 RESID 12 (T): N 115.723 115.723 117.019 -1.296 RESID 12 (T): HA 5.057 5.057 5.101 -0.044 RESID 12 (T): C 174.347 174.347 173.465 0.882 RESID 12 (T): CA 61.226 61.226 61.794 -0.568 RESID 12 (T): CB 71.245 71.245 71.285 -0.040 RESID 12 (T): H 8.551 8.551 9.027 -0.476 RESID 13 (V): N 127.141 127.141 127.314 -0.173 RESID 13 (V): HA 3.800 3.800 4.406 -0.606 RESID 13 (V): C 175.760 175.760 174.092 1.668 RESID 13 (V): CA 64.518 64.518 61.159 3.359 RESID 13 (V): CB 31.555 31.555 32.935 -1.380 RESID 13 (V): H 9.135 9.135 8.859 0.276 RESID 14 (L): N 129.942 129.942 130.101 -0.159 RESID 14 (L): HA 4.550 4.550 4.542 0.008 RESID 14 (L): C 176.277 176.277 176.737 -0.460 RESID 14 (L): CA 55.675 55.675 56.011 -0.336 RESID 14 (L): CB 44.004 44.004 43.096 0.908 RESID 14 (L): H 9.536 9.536 8.696 0.840 RESID 15 (D): N 113.621 113.621 118.469 -4.848 RESID 15 (D): HA 4.978 4.978 5.037 -0.059 RESID 15 (D): C 174.864 174.864 174.830 0.034 RESID 15 (D): CA 53.317 53.317 53.160 0.157 RESID 15 (D): CB 44.770 44.770 44.367 0.403 RESID 15 (D): H 7.609 7.609 7.826 -0.217 RESID 16 (T): N 115.901 115.901 112.783 3.118 RESID 16 (T): HA 4.298 4.298 4.531 -0.233 RESID 16 (T): C 172.704 172.704 173.887 -1.183 RESID 16 (T): CA 60.251 60.251 61.625 -1.374 RESID 16 (T): CB 69.494 69.494 69.503 -0.009 RESID 16 (T): H 8.841 8.841 8.289 0.552 RESID 17 (L): N 125.747 125.747 125.235 0.512 RESID 17 (L): HA 4.683 4.683 4.821 -0.138 RESID 17 (L): C 174.509 174.509 175.399 -0.890 RESID 17 (L): CA 52.794 52.794 51.032 1.762 RESID 17 (L): CB 42.581 42.581 42.938 -0.357 RESID 17 (L): H 7.913 7.913 7.843 0.070 RESID 18 (P): HA 4.324 4.324 4.302 0.022 RESID 18 (P): C 175.973 175.973 176.292 -0.319 RESID 18 (P): CA 63.149 63.149 63.336 -0.187 RESID 18 (P): CB 32.228 32.228 31.974 0.254 RESID 19 (N): N 115.147 115.147 117.047 -1.900 RESID 19 (N): HA 4.231 4.231 4.390 -0.159 RESID 19 (N): C 174.180 174.180 174.811 -0.631 RESID 19 (N): CA 54.099 54.099 53.653 0.446 RESID 19 (N): CB 36.910 36.910 36.770 0.140 RESID 19 (N): H 8.598 8.598 8.818 -0.220 RESID 20 (A): N 116.191 116.191 113.498 2.693 RESID 20 (A): HA 3.801 3.801 3.764 0.037 RESID 20 (A): C 174.990 174.990 175.650 -0.660 RESID 20 (A): CA 52.956 52.956 53.189 -0.233 RESID 20 (A): CB 16.543 16.543 18.122 -1.579 RESID 20 (A): H 8.335 8.335 8.355 -0.020 RESID 21 (M): N 113.560 113.560 116.398 -2.838 RESID 21 (M): HA 5.124 5.124 5.508 -0.384 RESID 21 (M): C 175.205 175.205 174.477 0.728 RESID 21 (M): CA 54.597 54.597 54.220 0.377 RESID 21 (M): CB 35.150 35.150 36.010 -0.860 RESID 21 (M): H 6.302 6.302 7.175 -0.873 RESID 22 (F): N 117.199 117.199 119.139 -1.940 RESID 22 (F): HA 4.918 4.918 4.827 0.091 RESID 22 (F): C 174.697 174.697 173.804 0.893 RESID 22 (F): CA 57.132 57.132 57.114 0.018 RESID 22 (F): CB 43.134 43.134 43.881 -0.747 RESID 22 (F): H 9.007 9.007 9.322 -0.315 RESID 23 (K): N 122.934 122.934 124.423 -1.489 RESID 23 (K): HA 5.117 5.117 5.023 0.094 RESID 23 (K): C 175.853 175.853 174.786 1.067 RESID 23 (K): CA 55.596 55.596 55.639 -0.043 RESID 23 (K): CB 34.022 34.022 33.510 0.512 RESID 23 (K): H 8.340 8.340 8.722 -0.382 RESID 24 (V): N 128.487 128.487 126.754 1.733 RESID 24 (V): HA 4.641 4.641 4.623 0.018 RESID 24 (V): C 173.199 173.199 174.523 -1.324 RESID 24 (V): CA 60.705 60.705 60.108 0.597 RESID 24 (V): CB 35.609 35.609 34.727 0.882 RESID 24 (V): H 9.123 9.123 8.984 0.139 RESID 25 (E): N 127.440 127.440 123.966 3.474 RESID 25 (E): HA 4.713 4.713 5.266 -0.553 RESID 25 (E): C 176.358 176.358 176.473 -0.115 RESID 25 (E): CA 54.907 54.907 54.778 0.129 RESID 25 (E): CB 31.639 31.639 31.965 -0.326 RESID 25 (E): H 9.017 9.017 9.014 0.003 RESID 26 (L): N 128.629 128.629 124.275 4.354 RESID 26 (L): HA 4.804 4.804 4.330 0.474 RESID 26 (L): C 179.339 179.339 178.947 0.392 RESID 26 (L): CA 54.822 54.822 55.630 -0.808 RESID 26 (L): CB 43.568 43.568 42.386 1.182 RESID 26 (L): H 9.101 9.101 8.963 0.138 RESID 27 (E): N 119.613 119.613 120.377 -0.764 RESID 27 (E): HA 4.162 4.162 4.074 0.088 RESID 27 (E): C 175.724 175.724 177.718 -1.994 RESID 27 (E): CA 58.389 58.389 59.732 -1.343 RESID 27 (E): CB 29.682 29.682 29.348 0.334 RESID 27 (E): H 8.794 8.794 9.012 -0.218 RESID 28 (N): N 114.625 114.625 115.659 -1.034 RESID 28 (N): HA 4.611 4.611 4.685 -0.074 RESID 28 (N): C 176.299 176.299 176.122 0.177 RESID 28 (N): CA 52.481 52.481 52.745 -0.264 RESID 28 (N): CB 37.706 37.706 38.427 -0.721 RESID 28 (N): H 7.183 7.183 8.175 -0.992 RESID 29 (G): N 107.903 107.903 106.256 1.647 RESID 29 (G): C 174.243 174.243 173.845 0.398 RESID 29 (G): CA 45.307 45.307 45.543 -0.236 RESID 29 (G): H 6.899 6.899 7.931 -1.032 RESID 30 (H): N 118.953 118.953 118.836 0.117 RESID 30 (H): HA 4.664 4.664 4.713 -0.049 RESID 30 (H): C 173.476 173.476 174.150 -0.674 RESID 30 (H): CA 55.947 55.947 54.385 1.562 RESID 30 (H): CB 30.161 30.161 31.358 -1.197 RESID 30 (H): H 7.739 7.739 7.918 -0.179 RESID 31 (E): N 123.512 123.512 122.749 0.763 RESID 31 (E): HA 5.241 5.241 4.827 0.414 RESID 31 (E): C 176.181 176.181 175.827 0.354 RESID 31 (E): CA 55.088 55.088 55.179 -0.091 RESID 31 (E): CB 31.883 31.883 30.856 1.027 RESID 31 (E): H 8.495 8.495 7.984 0.511 RESID 32 (I): N 117.654 117.654 116.129 1.525 RESID 32 (I): HA 4.714 4.714 4.981 -0.267 RESID 32 (I): C 174.438 174.438 174.014 0.424 RESID 32 (I): CA 59.190 59.190 59.600 -0.410 RESID 32 (I): CB 43.234 43.234 41.856 1.378 RESID 32 (I): H 9.005 9.005 9.078 -0.073 RESID 33 (L): N 122.166 122.166 124.177 -2.011 RESID 33 (L): HA 5.217 5.217 5.248 -0.031 RESID 33 (L): C 176.190 176.190 176.718 -0.528 RESID 33 (L): CA 53.843 53.843 53.581 0.262 RESID 33 (L): CB 43.758 43.758 42.851 0.907 RESID 33 (L): H 7.713 7.713 8.528 -0.815 RESID 34 (A): N 125.096 125.096 127.307 -2.211 RESID 34 (A): HA 5.492 5.492 5.440 0.052 RESID 34 (A): C 175.700 175.700 175.386 0.314 RESID 34 (A): CA 50.257 50.257 49.962 0.295 RESID 34 (A): CB 23.151 23.151 23.227 -0.076 RESID 34 (A): H 9.442 9.442 9.402 0.040 RESID 35 (H): N 117.670 117.670 119.871 -2.201 RESID 35 (H): HA 5.508 5.508 5.647 -0.139 RESID 35 (H): C 174.787 174.787 175.479 -0.692 RESID 35 (H): CA 54.429 54.429 54.512 -0.083 RESID 35 (H): CB 33.178 33.178 33.690 -0.512 RESID 35 (H): H 7.751 7.751 8.635 -0.884 RESID 36 (V): N 119.236 119.236 122.758 -3.522 RESID 36 (V): HA 4.402 4.402 4.625 -0.223 RESID 36 (V): C 175.551 175.551 175.804 -0.253 RESID 36 (V): CA 62.333 62.333 60.716 1.617 RESID 36 (V): CB 33.389 33.389 32.648 0.741 RESID 36 (V): H 9.217 9.217 7.983 1.234 RESID 37 (S): N 119.884 119.884 119.180 0.704 RESID 37 (S): HA 4.425 4.425 4.414 0.011 RESID 37 (S): C 175.003 175.003 176.283 -1.280 RESID 37 (S): CA 57.971 57.971 58.297 -0.326 RESID 37 (S): CB 64.761 64.761 63.932 0.829 RESID 37 (S): H 8.375 8.375 8.513 -0.138 RESID 38 (G): N 122.166 122.166 109.145 13.021 RESID 38 (G): C 175.253 175.253 175.470 -0.217 RESID 38 (G): CA 46.755 46.755 46.931 -0.176 RESID 38 (G): H 8.822 8.822 8.921 -0.099 RESID 39 (K): N 120.070 120.070 120.303 -0.233 RESID 39 (K): HA 4.057 4.057 4.154 -0.097 RESID 39 (K): C 177.734 177.734 178.073 -0.339 RESID 39 (K): CA 58.036 58.036 58.673 -0.637 RESID 39 (K): CB 32.988 32.988 32.316 0.672 RESID 39 (K): H 8.135 8.135 7.447 0.688 RESID 40 (I): N 117.925 117.925 119.825 -1.900 RESID 40 (I): HA 4.030 4.030 4.483 -0.453 RESID 40 (I): C 176.736 176.736 177.494 -0.758 RESID 40 (I): CA 61.757 61.757 63.144 -1.387 RESID 40 (I): CB 37.802 37.802 38.002 -0.200 RESID 40 (I): H 7.416 7.416 8.089 -0.673 RESID 41 (R): N 122.141 122.141 121.032 1.109 RESID 41 (R): HA 4.106 4.106 4.240 -0.134 RESID 41 (R): C 177.543 177.543 178.061 -0.518 RESID 41 (R): CA 58.036 58.036 58.642 -0.606 RESID 41 (R): CB 30.110 30.110 30.284 -0.174 RESID 41 (R): H 7.912 7.912 7.388 0.524 RESID 42 (M): N 118.223 118.223 115.932 2.291 RESID 42 (M): HA 4.281 4.281 4.067 0.214 RESID 42 (M): C 175.862 175.862 176.235 -0.373 RESID 42 (M): CA 56.299 56.299 58.539 -2.240 RESID 42 (M): CB 32.465 32.465 33.339 -0.874 RESID 42 (M): H 8.090 8.090 8.041 0.049 RESID 43 (N): N 117.020 117.020 116.698 0.322 RESID 43 (N): HA 4.622 4.622 4.710 -0.088 RESID 43 (N): C 174.616 174.616 173.506 1.110 RESID 43 (N): CA 53.276 53.276 51.597 1.679 RESID 43 (N): CB 38.831 38.831 39.073 -0.242 RESID 43 (N): H 7.843 7.843 7.824 0.019 RESID 44 (Y): N 117.998 117.998 123.119 -5.121 RESID 44 (Y): HA 4.347 4.347 4.731 -0.384 RESID 44 (Y): C 175.211 175.211 176.117 -0.906 RESID 44 (Y): CA 58.652 58.652 57.692 0.960 RESID 44 (Y): CB 37.603 37.603 37.092 0.511 RESID 44 (Y): H 7.712 7.712 8.435 -0.723 RESID 45 (I): N 120.711 120.711 125.458 -4.747 RESID 45 (I): HA 3.943 3.943 4.076 -0.133 RESID 45 (I): C 173.895 173.895 175.856 -1.961 RESID 45 (I): CA 61.254 61.254 59.944 1.310 RESID 45 (I): CB 38.574 38.574 37.861 0.713 RESID 45 (I): H 7.466 7.466 7.881 -0.415 RESID 46 (R): N 124.912 124.912 127.773 -2.861 RESID 46 (R): HA 4.384 4.384 4.355 0.029 RESID 46 (R): C 174.759 174.759 176.132 -1.373 RESID 46 (R): CA 55.534 55.534 55.963 -0.429 RESID 46 (R): CB 30.762 30.762 29.465 1.297 RESID 46 (R): H 8.077 8.077 8.650 -0.573 RESID 47 (I): N 125.326 125.326 125.510 -0.184 RESID 47 (I): HA 4.024 4.024 4.092 -0.068 RESID 47 (I): C 173.922 173.922 175.516 -1.594 RESID 47 (I): CA 60.862 60.862 59.542 1.320 RESID 47 (I): CB 37.726 37.726 37.859 -0.133 RESID 47 (I): H 7.966 7.966 8.228 -0.262 RESID 48 (L): N 128.989 128.989 130.231 -1.242 RESID 48 (L): HA 4.864 4.864 4.900 -0.036 RESID 48 (L): C 174.217 174.217 174.286 -0.069 RESID 48 (L): CA 51.715 51.715 51.157 0.558 RESID 48 (L): CB 43.523 43.523 44.635 -1.112 RESID 48 (L): H 8.765 8.765 8.013 0.752 RESID 49 (P): HA 3.858 3.858 4.448 -0.590 RESID 49 (P): C 176.960 176.960 177.233 -0.273 RESID 49 (P): CA 63.941 63.941 63.998 -0.057 RESID 49 (P): CB 31.256 31.256 31.634 -0.378 RESID 50 (G): N 114.638 114.638 114.686 -0.048 RESID 50 (G): C 174.448 174.448 174.360 0.088 RESID 50 (G): CA 44.707 44.707 44.664 0.043 RESID 50 (G): H 9.317 9.317 9.133 0.184 RESID 51 (D): N 121.882 121.882 122.338 -0.456 RESID 51 (D): HA 4.533 4.533 4.822 -0.289 RESID 51 (D): C 175.327 175.327 174.911 0.416 RESID 51 (D): CA 55.393 55.393 53.415 1.978 RESID 51 (D): CB 41.197 41.197 42.737 -1.540 RESID 51 (D): H 8.099 8.099 7.955 0.144 RESID 52 (K): N 121.338 121.338 119.766 1.572 RESID 52 (K): HA 5.087 5.087 5.157 -0.070 RESID 52 (K): C 176.315 176.315 175.975 0.340 RESID 52 (K): CA 54.652 54.652 55.410 -0.758 RESID 52 (K): CB 32.597 32.597 34.187 -1.590 RESID 52 (K): H 8.410 8.410 8.228 0.182 RESID 53 (V): N 114.761 114.761 116.180 -1.419 RESID 53 (V): HA 5.250 5.250 4.580 0.670 RESID 53 (V): C 174.278 174.278 174.478 -0.200 RESID 53 (V): CA 57.980 57.980 59.293 -1.313 RESID 53 (V): CB 36.262 36.262 35.334 0.928 RESID 53 (V): H 8.693 8.693 9.020 -0.327 RESID 54 (T): N 117.231 117.231 119.420 -2.189 RESID 54 (T): HA 4.837 4.837 5.049 -0.212 RESID 54 (T): C 173.923 173.923 173.239 0.684 RESID 54 (T): CA 62.448 62.448 62.837 -0.389 RESID 54 (T): CB 69.891 69.891 69.088 0.803 RESID 54 (T): H 8.296 8.296 8.732 -0.436 RESID 55 (V): N 124.203 124.203 128.262 -4.059 RESID 55 (V): HA 4.832 4.832 4.917 -0.085 RESID 55 (V): C 174.106 174.106 173.673 0.433 RESID 55 (V): CA 59.551 59.551 59.572 -0.021 RESID 55 (V): CB 34.576 34.576 34.979 -0.403 RESID 55 (V): H 9.331 9.331 9.346 -0.015 RESID 56 (E): N 123.984 123.984 130.005 -6.021 RESID 56 (E): HA 5.220 5.220 5.076 0.144 RESID 56 (E): C 176.645 176.645 175.751 0.894 RESID 56 (E): CA 54.402 54.402 55.541 -1.139 RESID 56 (E): CB 32.700 32.700 30.796 1.904 RESID 56 (E): H 9.143 9.143 9.098 0.045 RESID 57 (M): N 123.465 123.465 121.256 2.209 RESID 57 (M): HA 4.795 4.795 5.002 -0.207 RESID 57 (M): C 174.899 174.899 174.104 0.795 RESID 57 (M): CA 54.339 54.339 54.400 -0.061 RESID 57 (M): CB 36.252 36.252 37.118 -0.866 RESID 57 (M): H 9.173 9.173 9.259 -0.086 RESID 58 (S): N 117.390 117.390 117.054 0.336 RESID 58 (S): HA 5.039 5.039 5.156 -0.117 RESID 58 (S): C 174.693 174.693 174.564 0.129 RESID 58 (S): CA 54.932 54.932 55.631 -0.699 RESID 58 (S): CB 64.587 64.587 63.194 1.393 RESID 58 (S): H 9.184 9.184 8.493 0.691 RESID 59 (P): HA 4.106 4.106 4.278 -0.172 RESID 59 (P): C 176.290 176.290 176.365 -0.075 RESID 59 (P): CA 63.853 63.853 65.322 -1.469 RESID 59 (P): CB 31.766 31.766 31.713 0.053 RESID 60 (Y): N 113.938 113.938 115.853 -1.915 RESID 60 (Y): HA 4.489 4.489 4.490 -0.001 RESID 60 (Y): C 175.439 175.439 175.367 0.072 RESID 60 (Y): CA 57.342 57.342 59.027 -1.685 RESID 60 (Y): CB 38.293 38.293 39.045 -0.752 RESID 60 (Y): H 7.307 7.307 8.206 -0.899 RESID 61 (D): N 118.283 118.283 119.149 -0.866 RESID 61 (D): HA 4.767 4.767 4.563 0.204 RESID 61 (D): C 174.996 174.996 178.146 -3.150 RESID 61 (D): CA 53.842 53.842 55.143 -1.301 RESID 61 (D): CB 41.422 41.422 42.427 -1.005 RESID 61 (D): H 7.418 7.418 7.960 -0.542 RESID 62 (L): N 124.044 124.044 116.632 7.412 RESID 62 (L): HA 4.487 4.487 4.000 0.487 RESID 62 (L): C 177.109 177.109 176.421 0.688 RESID 62 (L): CA 55.230 55.230 56.624 -1.394 RESID 62 (L): CB 40.930 40.930 41.214 -0.284 RESID 62 (L): H 8.743 8.743 8.370 0.373 RESID 63 (T): N 107.624 107.624 112.086 -4.462 RESID 63 (T): HA 4.608 4.608 4.368 0.240 RESID 63 (T): C 174.873 174.873 173.477 1.396 RESID 63 (T): CA 62.686 62.686 62.364 0.322 RESID 63 (T): CB 70.393 70.393 69.634 0.759 RESID 63 (T): H 8.415 8.415 7.663 0.752 RESID 64 (R): N 120.138 120.138 120.324 -0.186 RESID 64 (R): HA 5.619 5.619 5.517 0.102 RESID 64 (R): C 174.858 174.858 174.385 0.473 RESID 64 (R): CA 54.218 54.218 53.911 0.307 RESID 64 (R): CB 34.526 34.526 33.310 1.216 RESID 64 (R): H 7.200 7.200 7.696 -0.496 RESID 65 (G): N 106.034 106.034 109.746 -3.712 RESID 65 (G): C 171.075 171.075 171.965 -0.890 RESID 65 (G): CA 45.353 45.353 45.358 -0.005 RESID 65 (G): H 8.618 8.618 8.097 0.521 RESID 66 (R): N 118.635 118.635 119.275 -0.640 RESID 66 (R): HA 4.986 4.986 5.539 -0.553 RESID 66 (R): C 175.345 175.345 174.305 1.040 RESID 66 (R): CA 53.691 53.691 54.381 -0.690 RESID 66 (R): CB 33.411 33.411 34.981 -1.570 RESID 66 (R): H 8.621 8.621 8.692 -0.071 RESID 67 (I): N 125.220 125.220 126.659 -1.439 RESID 67 (I): HA 4.402 4.402 4.992 -0.590 RESID 67 (I): C 176.084 176.084 175.888 0.196 RESID 67 (I): CA 62.299 62.299 59.850 2.449 RESID 67 (I): CB 39.359 39.359 39.029 0.330 RESID 67 (I): H 9.083 9.083 9.032 0.051 RESID 68 (T): N 117.584 117.584 121.367 -3.783 RESID 68 (T): HA 4.435 4.435 4.612 -0.177 RESID 68 (T): C 174.406 174.406 173.991 0.415 RESID 68 (T): CA 61.164 61.164 61.823 -0.659 RESID 68 (T): CB 69.514 69.514 70.674 -1.160 RESID 68 (T): H 8.691 8.691 8.483 0.208 RESID 69 (Y): N 120.904 120.904 122.630 -1.726 RESID 69 (Y): HA 4.353 4.353 4.910 -0.557 RESID 69 (Y): C 172.657 172.657 173.194 -0.537 RESID 69 (Y): CA 58.734 58.734 56.520 2.214 RESID 69 (Y): CB 41.431 41.431 42.483 -1.052 RESID 69 (Y): H 7.479 7.479 7.521 -0.042 RESID 70 (R): N 125.781 125.781 122.986 2.795 RESID 70 (R): HA 4.691 4.691 4.456 0.235 RESID 70 (R): C 174.016 174.016 173.479 0.537 RESID 70 (R): CA 54.661 54.661 54.986 -0.325 RESID 70 (R): CB 31.816 31.816 31.010 0.806 RESID 70 (R): H 7.439 7.439 7.745 -0.306 RESID 71 (Y): N 124.942 124.942 125.956 -1.014 RESID 71 (Y): HA 4.251 4.251 4.668 -0.417 RESID 71 (Y): C 175.278 175.278 174.102 1.176 RESID 71 (Y): CA 58.445 58.445 57.242 1.203 RESID 71 (Y): CB 38.803 38.803 41.683 -2.880 RESID 71 (Y): H 8.478 8.478 8.406 0.072 N HA C CA CB H RESID 6 (V): -2.006 0.360 0.209 -0.503 1.128 0.128 RESID 7 (I): 0.669 -0.596 -0.820 2.013 0.518 -0.469 RESID 8 (E): -2.928 -0.173 0.764 0.511 1.865 -0.071 RESID 9 (L): 1.600 -0.007 -0.734 0.502 0.415 -0.219 RESID 10 (E): -0.811 0.109 0.541 0.392 0.022 -0.509 RESID 11 (G): -3.846 ----- -1.163 1.515 ----- -0.276 RESID 12 (T): -1.296 -0.044 0.882 -0.568 -0.040 -0.476 RESID 13 (V): -0.173 -0.606 1.668 3.359 -1.380 0.276 RESID 14 (L): -0.159 0.008 -0.460 -0.336 0.908 0.840 RESID 15 (D): -4.848 -0.059 0.034 0.157 0.403 -0.217 RESID 16 (T): 3.118 -0.233 -1.183 -1.374 -0.009 0.552 RESID 17 (L): 0.512 -0.138 -0.890 1.762 -0.357 0.070 RESID 18 (P): ----- 0.022 -0.319 -0.187 0.254 ----- RESID 19 (N): -1.900 -0.159 -0.631 0.446 0.140 -0.220 RESID 20 (A): 2.693 0.037 -0.660 -0.233 -1.579 -0.020 RESID 21 (M): -2.838 -0.384 0.728 0.377 -0.860 -0.873 RESID 22 (F): -1.940 0.091 0.893 0.018 -0.747 -0.315 RESID 23 (K): -1.489 0.094 1.067 -0.043 0.512 -0.382 RESID 24 (V): 1.733 0.018 -1.324 0.597 0.882 0.139 RESID 25 (E): 3.474 -0.553 -0.115 0.129 -0.326 0.003 RESID 26 (L): 4.354 0.474 0.392 -0.808 1.182 0.138 RESID 27 (E): -0.764 0.088 -1.994 -1.343 0.334 -0.218 RESID 28 (N): -1.034 -0.074 0.177 -0.264 -0.721 -0.992 RESID 29 (G): 1.647 ----- 0.398 -0.236 ----- -1.032 RESID 30 (H): 0.117 -0.049 -0.674 1.562 -1.197 -0.179 RESID 31 (E): 0.763 0.414 0.354 -0.091 1.027 0.511 RESID 32 (I): 1.525 -0.267 0.424 -0.410 1.378 -0.073 RESID 33 (L): -2.011 -0.031 -0.528 0.262 0.907 -0.815 RESID 34 (A): -2.211 0.052 0.314 0.295 -0.076 0.040 RESID 35 (H): -2.201 -0.139 -0.692 -0.083 -0.512 -0.884 RESID 36 (V): -3.522 -0.223 -0.253 1.617 0.741 1.234 RESID 37 (S): 0.704 0.011 -1.280 -0.326 0.829 -0.138 RESID 38 (G): 13.021 ----- -0.217 -0.176 ----- -0.099 RESID 39 (K): -0.233 -0.097 -0.339 -0.637 0.672 0.688 RESID 40 (I): -1.900 -0.453 -0.758 -1.387 -0.200 -0.673 RESID 41 (R): 1.109 -0.134 -0.518 -0.606 -0.174 0.524 RESID 42 (M): 2.291 0.214 -0.373 -2.240 -0.874 0.049 RESID 43 (N): 0.322 -0.088 1.110 1.679 -0.242 0.019 RESID 44 (Y): -5.121 -0.384 -0.906 0.960 0.511 -0.723 RESID 45 (I): -4.747 -0.133 -1.961 1.310 0.713 -0.415 RESID 46 (R): -2.861 0.029 -1.373 -0.429 1.297 -0.573 RESID 47 (I): -0.184 -0.068 -1.594 1.320 -0.133 -0.262 RESID 48 (L): -1.242 -0.036 -0.069 0.558 -1.112 0.752 RESID 49 (P): ----- -0.590 -0.273 -0.057 -0.378 ----- RESID 50 (G): -0.048 ----- 0.088 0.043 ----- 0.184 RESID 51 (D): -0.456 -0.289 0.416 1.978 -1.540 0.144 RESID 52 (K): 1.572 -0.070 0.340 -0.758 -1.590 0.182 RESID 53 (V): -1.419 0.670 -0.200 -1.313 0.928 -0.327 RESID 54 (T): -2.189 -0.212 0.684 -0.389 0.803 -0.436 RESID 55 (V): -4.059 -0.085 0.433 -0.021 -0.403 -0.015 RESID 56 (E): -6.021 0.144 0.894 -1.139 1.904 0.045 RESID 57 (M): 2.209 -0.207 0.795 -0.061 -0.866 -0.086 RESID 58 (S): 0.336 -0.117 0.129 -0.699 1.393 0.691 RESID 59 (P): ----- -0.172 -0.075 -1.469 0.053 ----- RESID 60 (Y): -1.915 -0.001 0.072 -1.685 -0.752 -0.899 RESID 61 (D): -0.866 0.204 -3.150 -1.301 -1.005 -0.542 RESID 62 (L): 7.412 0.487 0.688 -1.394 -0.284 0.373 RESID 63 (T): -4.462 0.240 1.396 0.322 0.759 0.752 RESID 64 (R): -0.186 0.102 0.473 0.307 1.216 -0.496 RESID 65 (G): -3.712 ----- -0.890 -0.005 ----- 0.521 RESID 66 (R): -0.640 -0.553 1.040 -0.690 -1.570 -0.071 RESID 67 (I): -1.439 -0.590 0.196 2.449 0.330 0.051 RESID 68 (T): -3.783 -0.177 0.415 -0.659 -1.160 0.208 RESID 69 (Y): -1.726 -0.557 -0.537 2.214 -1.052 -0.042 RESID 70 (R): 2.795 0.235 0.537 -0.325 0.806 -0.306 RESID 71 (Y): -1.014 -0.417 1.176 1.203 -2.880 0.072 DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 64 Average Difference: 0.483 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 72 Average Difference: 0.016 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 67 Average Difference: 0.121 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 67 Average Difference: -0.069 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 62 Average Difference: -0.023 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 64 Average Difference: 0.082 +/- 0.476 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 120.129 1.507 RESID 5 (D): HA 4.581 4.581 4.450 0.131 RESID 5 (D): C 175.317 175.317 175.897 -0.580 RESID 5 (D): CA 54.687 54.687 55.260 -0.573 RESID 5 (D): CB 41.260 41.260 40.635 0.625 RESID 5 (D): H 8.370 8.370 8.627 -0.257 RESID 6 (V): N 116.054 116.054 117.582 -1.528 RESID 6 (V): HA 4.555 4.555 4.276 0.279 RESID 6 (V): C 174.969 174.969 174.588 0.381 RESID 6 (V): CA 60.949 60.949 60.341 0.608 RESID 6 (V): CB 35.032 35.032 35.734 -0.702 RESID 6 (V): H 7.702 7.702 7.566 0.136 RESID 7 (I): N 123.240 123.240 124.451 -1.211 RESID 7 (I): HA 4.382 4.382 4.450 -0.068 RESID 7 (I): C 174.177 174.177 174.904 -0.727 RESID 7 (I): CA 60.100 60.100 58.052 2.048 RESID 7 (I): CB 40.712 40.712 38.377 2.335 RESID 7 (I): H 8.748 8.748 8.936 -0.188 RESID 8 (E): N 124.266 124.266 127.322 -3.056 RESID 8 (E): HA 5.350 5.350 5.404 -0.054 RESID 8 (E): C 175.592 175.592 175.608 -0.016 RESID 8 (E): CA 54.724 54.724 55.196 -0.472 RESID 8 (E): CB 33.510 33.510 30.641 2.869 RESID 8 (E): H 8.236 8.236 8.787 -0.551 RESID 9 (L): N 125.462 125.462 124.059 1.403 RESID 9 (L): HA 4.777 4.777 4.787 -0.010 RESID 9 (L): C 174.654 174.654 175.634 -0.980 RESID 9 (L): CA 53.872 53.872 53.240 0.632 RESID 9 (L): CB 47.173 47.173 46.479 0.694 RESID 9 (L): H 8.947 8.947 9.103 -0.156 RESID 10 (E): N 119.884 119.884 118.879 1.005 RESID 10 (E): HA 5.176 5.176 5.425 -0.249 RESID 10 (E): C 176.424 176.424 175.969 0.455 RESID 10 (E): CA 55.272 55.272 54.852 0.420 RESID 10 (E): CB 31.815 31.815 32.509 -0.694 RESID 10 (E): H 8.697 8.697 8.576 0.121 RESID 11 (G): N 107.302 107.302 108.269 -0.967 RESID 11 (G): C 171.493 171.493 172.538 -1.045 RESID 11 (G): CA 45.682 45.682 44.986 0.696 RESID 11 (G): H 8.896 8.896 8.922 -0.026 RESID 12 (T): N 115.723 115.723 116.422 -0.699 RESID 12 (T): HA 5.057 5.057 5.199 -0.142 RESID 12 (T): C 174.347 174.347 173.332 1.015 RESID 12 (T): CA 61.226 61.226 61.480 -0.254 RESID 12 (T): CB 71.245 71.245 71.492 -0.247 RESID 12 (T): H 8.551 8.551 8.925 -0.374 RESID 13 (V): N 127.141 127.141 127.144 -0.003 RESID 13 (V): HA 3.800 3.800 4.315 -0.515 RESID 13 (V): C 175.760 175.760 174.435 1.325 RESID 13 (V): CA 64.518 64.518 61.084 3.434 RESID 13 (V): CB 31.555 31.555 32.885 -1.330 RESID 13 (V): H 9.135 9.135 8.748 0.387 RESID 14 (L): N 129.942 129.942 128.617 1.325 RESID 14 (L): HA 4.550 4.550 4.513 0.037 RESID 14 (L): C 176.277 176.277 177.037 -0.760 RESID 14 (L): CA 55.675 55.675 55.526 0.149 RESID 14 (L): CB 44.004 44.004 42.995 1.009 RESID 14 (L): H 9.536 9.536 8.360 1.176 RESID 15 (D): N 113.621 113.621 118.258 -4.637 RESID 15 (D): HA 4.978 4.978 5.015 -0.037 RESID 15 (D): C 174.864 174.864 174.852 0.012 RESID 15 (D): CA 53.317 53.317 53.227 0.090 RESID 15 (D): CB 44.770 44.770 44.120 0.650 RESID 15 (D): H 7.609 7.609 7.755 -0.146 RESID 16 (T): N 115.901 115.901 112.640 3.261 RESID 16 (T): HA 4.298 4.298 4.497 -0.199 RESID 16 (T): C 172.704 172.704 173.834 -1.130 RESID 16 (T): CA 60.251 60.251 61.402 -1.151 RESID 16 (T): CB 69.494 69.494 69.779 -0.285 RESID 16 (T): H 8.841 8.841 8.274 0.567 RESID 17 (L): N 125.747 125.747 124.578 1.169 RESID 17 (L): HA 4.683 4.683 4.775 -0.092 RESID 17 (L): C 174.509 174.509 175.075 -0.566 RESID 17 (L): CA 52.794 52.794 51.269 1.525 RESID 17 (L): CB 42.581 42.581 42.702 -0.121 RESID 17 (L): H 7.913 7.913 8.149 -0.236 RESID 18 (P): HA 4.324 4.324 4.266 0.058 RESID 18 (P): C 175.973 175.973 176.393 -0.420 RESID 18 (P): CA 63.149 63.149 63.439 -0.290 RESID 18 (P): CB 32.228 32.228 31.975 0.253 RESID 19 (N): N 115.147 115.147 117.032 -1.885 RESID 19 (N): HA 4.231 4.231 4.288 -0.057 RESID 19 (N): C 174.180 174.180 174.722 -0.542 RESID 19 (N): CA 54.099 54.099 53.745 0.354 RESID 19 (N): CB 36.910 36.910 36.721 0.189 RESID 19 (N): H 8.598 8.598 8.799 -0.201 RESID 20 (A): N 116.191 116.191 113.843 2.348 RESID 20 (A): HA 3.801 3.801 3.661 0.140 RESID 20 (A): C 174.990 174.990 175.472 -0.482 RESID 20 (A): CA 52.956 52.956 53.082 -0.126 RESID 20 (A): CB 16.543 16.543 17.930 -1.387 RESID 20 (A): H 8.335 8.335 8.136 0.199 RESID 21 (M): N 113.560 113.560 116.624 -3.064 RESID 21 (M): HA 5.124 5.124 5.002 0.122 RESID 21 (M): C 175.205 175.205 174.622 0.583 RESID 21 (M): CA 54.597 54.597 54.171 0.426 RESID 21 (M): CB 35.150 35.150 35.581 -0.431 RESID 21 (M): H 6.302 6.302 7.082 -0.780 RESID 22 (F): N 117.199 117.199 118.197 -0.998 RESID 22 (F): HA 4.918 4.918 4.879 0.039 RESID 22 (F): C 174.697 174.697 173.796 0.901 RESID 22 (F): CA 57.132 57.132 57.124 0.008 RESID 22 (F): CB 43.134 43.134 43.702 -0.568 RESID 22 (F): H 9.007 9.007 9.264 -0.257 RESID 23 (K): N 122.934 122.934 124.305 -1.371 RESID 23 (K): HA 5.117 5.117 4.939 0.178 RESID 23 (K): C 175.853 175.853 174.861 0.992 RESID 23 (K): CA 55.596 55.596 55.600 -0.004 RESID 23 (K): CB 34.022 34.022 33.530 0.492 RESID 23 (K): H 8.340 8.340 8.754 -0.414 RESID 24 (V): N 128.487 128.487 126.807 1.680 RESID 24 (V): HA 4.641 4.641 4.556 0.085 RESID 24 (V): C 173.199 173.199 174.515 -1.316 RESID 24 (V): CA 60.705 60.705 60.153 0.552 RESID 24 (V): CB 35.609 35.609 34.367 1.242 RESID 24 (V): H 9.123 9.123 9.108 0.015 RESID 25 (E): N 127.440 127.440 124.360 3.080 RESID 25 (E): HA 4.713 4.713 5.188 -0.475 RESID 25 (E): C 176.358 176.358 176.230 0.128 RESID 25 (E): CA 54.907 54.907 54.763 0.145 RESID 25 (E): CB 31.639 31.639 32.099 -0.460 RESID 25 (E): H 9.017 9.017 8.911 0.106 RESID 26 (L): N 128.629 128.629 124.384 4.245 RESID 26 (L): HA 4.804 4.804 4.413 0.391 RESID 26 (L): C 179.339 179.339 179.096 0.243 RESID 26 (L): CA 54.822 54.822 55.431 -0.609 RESID 26 (L): CB 43.568 43.568 42.639 0.929 RESID 26 (L): H 9.101 9.101 8.857 0.244 RESID 27 (E): N 119.613 119.613 121.260 -1.647 RESID 27 (E): HA 4.162 4.162 4.114 0.048 RESID 27 (E): C 175.724 175.724 177.782 -2.058 RESID 27 (E): CA 58.389 58.389 59.080 -0.691 RESID 27 (E): CB 29.682 29.682 29.142 0.540 RESID 27 (E): H 8.794 8.794 8.823 -0.029 RESID 28 (N): N 114.625 114.625 116.983 -2.358 RESID 28 (N): HA 4.611 4.611 4.625 -0.014 RESID 28 (N): C 176.299 176.299 176.147 0.152 RESID 28 (N): CA 52.481 52.481 52.597 -0.116 RESID 28 (N): CB 37.706 37.706 38.047 -0.341 RESID 28 (N): H 7.183 7.183 8.123 -0.940 RESID 29 (G): N 107.903 107.903 105.381 2.522 RESID 29 (G): C 174.243 174.243 174.068 0.175 RESID 29 (G): CA 45.307 45.307 45.773 -0.466 RESID 29 (G): H 6.899 6.899 7.701 -0.802 RESID 30 (H): N 118.953 118.953 118.724 0.229 RESID 30 (H): HA 4.664 4.664 4.710 -0.046 RESID 30 (H): C 173.476 173.476 173.600 -0.124 RESID 30 (H): CA 55.947 55.947 54.387 1.560 RESID 30 (H): CB 30.161 30.161 31.615 -1.454 RESID 30 (H): H 7.739 7.739 7.878 -0.139 RESID 31 (E): N 123.512 123.512 122.402 1.110 RESID 31 (E): HA 5.241 5.241 4.782 0.459 RESID 31 (E): C 176.181 176.181 174.811 1.370 RESID 31 (E): CA 55.088 55.088 54.657 0.431 RESID 31 (E): CB 31.883 31.883 30.470 1.413 RESID 31 (E): H 8.495 8.495 7.815 0.680 RESID 32 (I): N 117.654 117.654 116.846 0.808 RESID 32 (I): HA 4.714 4.714 5.419 -0.705 RESID 32 (I): C 174.438 174.438 174.229 0.209 RESID 32 (I): CA 59.190 59.190 59.291 -0.101 RESID 32 (I): CB 43.234 43.234 41.635 1.599 RESID 32 (I): H 9.005 9.005 9.130 -0.126 RESID 33 (L): N 122.166 122.166 125.845 -3.679 RESID 33 (L): HA 5.217 5.217 5.108 0.109 RESID 33 (L): C 176.190 176.190 175.927 0.263 RESID 33 (L): CA 53.843 53.843 53.478 0.365 RESID 33 (L): CB 43.758 43.758 42.861 0.897 RESID 33 (L): H 7.713 7.713 8.045 -0.332 RESID 34 (A): N 125.096 125.096 126.139 -1.043 RESID 34 (A): HA 5.492 5.492 5.338 0.154 RESID 34 (A): C 175.700 175.700 175.668 0.032 RESID 34 (A): CA 50.257 50.257 49.759 0.498 RESID 34 (A): CB 23.151 23.151 23.064 0.087 RESID 34 (A): H 9.442 9.442 9.132 0.310 RESID 35 (H): N 117.670 117.670 119.266 -1.596 RESID 35 (H): HA 5.508 5.508 5.044 0.464 RESID 35 (H): C 174.787 174.787 175.610 -0.823 RESID 35 (H): CA 54.429 54.429 55.094 -0.665 RESID 35 (H): CB 33.178 33.178 31.790 1.388 RESID 35 (H): H 7.751 7.751 8.401 -0.650 RESID 36 (V): N 119.236 119.236 120.328 -1.092 RESID 36 (V): HA 4.402 4.402 4.478 -0.076 RESID 36 (V): C 175.551 175.551 176.027 -0.476 RESID 36 (V): CA 62.333 62.333 61.560 0.773 RESID 36 (V): CB 33.389 33.389 32.861 0.528 RESID 36 (V): H 9.217 9.217 8.349 0.868 RESID 37 (S): N 119.884 119.884 120.138 -0.254 RESID 37 (S): HA 4.425 4.425 4.390 0.035 RESID 37 (S): C 175.003 175.003 176.214 -1.211 RESID 37 (S): CA 57.971 57.971 58.822 -0.850 RESID 37 (S): CB 64.761 64.761 63.987 0.774 RESID 37 (S): H 8.375 8.375 8.415 -0.040 RESID 38 (G): N 122.166 122.166 108.602 13.564 RESID 38 (G): C 175.253 175.253 175.995 -0.742 RESID 38 (G): CA 46.755 46.755 46.664 0.090 RESID 38 (G): H 8.822 8.822 8.941 -0.119 RESID 39 (K): N 120.070 120.070 121.899 -1.829 RESID 39 (K): HA 4.057 4.057 4.083 -0.026 RESID 39 (K): C 177.734 177.734 178.454 -0.720 RESID 39 (K): CA 58.036 58.036 59.427 -1.391 RESID 39 (K): CB 32.988 32.988 32.506 0.482 RESID 39 (K): H 8.135 8.135 7.438 0.697 RESID 40 (I): N 117.925 117.925 117.958 -0.033 RESID 40 (I): HA 4.030 4.030 3.908 0.122 RESID 40 (I): C 176.736 176.736 177.422 -0.686 RESID 40 (I): CA 61.757 61.757 63.525 -1.768 RESID 40 (I): CB 37.802 37.802 37.798 0.004 RESID 40 (I): H 7.416 7.416 7.669 -0.253 RESID 41 (R): N 122.141 122.141 119.529 2.612 RESID 41 (R): HA 4.106 4.106 4.015 0.091 RESID 41 (R): C 177.543 177.543 178.662 -1.119 RESID 41 (R): CA 58.036 58.036 59.750 -1.714 RESID 41 (R): CB 30.110 30.110 30.422 -0.312 RESID 41 (R): H 7.912 7.912 7.558 0.354 RESID 42 (M): N 118.223 118.223 115.405 2.818 RESID 42 (M): HA 4.281 4.281 4.306 -0.025 RESID 42 (M): C 175.862 175.862 177.228 -1.366 RESID 42 (M): CA 56.299 56.299 56.972 -0.673 RESID 42 (M): CB 32.465 32.465 32.568 -0.103 RESID 42 (M): H 8.090 8.090 7.722 0.368 RESID 43 (N): N 117.020 117.020 119.003 -1.983 RESID 43 (N): HA 4.622 4.622 4.773 -0.151 RESID 43 (N): C 174.616 174.616 174.977 -0.361 RESID 43 (N): CA 53.276 53.276 52.732 0.544 RESID 43 (N): CB 38.831 38.831 40.226 -1.395 RESID 43 (N): H 7.843 7.843 7.879 -0.036 RESID 44 (Y): N 117.998 117.998 118.875 -0.877 RESID 44 (Y): HA 4.347 4.347 4.607 -0.260 RESID 44 (Y): C 175.211 175.211 177.085 -1.874 RESID 44 (Y): CA 58.652 58.652 58.301 0.351 RESID 44 (Y): CB 37.603 37.603 37.937 -0.334 RESID 44 (Y): H 7.712 7.712 8.828 -1.116 RESID 45 (I): N 120.711 120.711 116.817 3.894 RESID 45 (I): HA 3.943 3.943 4.182 -0.239 RESID 45 (I): C 173.895 173.895 175.338 -1.443 RESID 45 (I): CA 61.254 61.254 60.676 0.578 RESID 45 (I): CB 38.574 38.574 35.672 2.902 RESID 45 (I): H 7.466 7.466 7.960 -0.494 RESID 46 (R): N 124.912 124.912 121.346 3.566 RESID 46 (R): HA 4.384 4.384 4.284 0.100 RESID 46 (R): C 174.759 174.759 175.599 -0.840 RESID 46 (R): CA 55.534 55.534 55.216 0.318 RESID 46 (R): CB 30.762 30.762 31.575 -0.813 RESID 46 (R): H 8.077 8.077 7.569 0.508 RESID 47 (I): N 125.326 125.326 121.026 4.300 RESID 47 (I): HA 4.024 4.024 3.956 0.068 RESID 47 (I): C 173.922 173.922 175.314 -1.392 RESID 47 (I): CA 60.862 60.862 60.764 0.098 RESID 47 (I): CB 37.726 37.726 37.939 -0.213 RESID 47 (I): H 7.966 7.966 7.996 -0.030 RESID 48 (L): N 128.989 128.989 129.741 -0.752 RESID 48 (L): HA 4.864 4.864 4.900 -0.036 RESID 48 (L): C 174.217 174.217 174.277 -0.060 RESID 48 (L): CA 51.715 51.715 51.291 0.424 RESID 48 (L): CB 43.523 43.523 44.671 -1.148 RESID 48 (L): H 8.765 8.765 9.459 -0.694 RESID 49 (P): HA 3.858 3.858 4.197 -0.339 RESID 49 (P): C 176.960 176.960 177.622 -0.662 RESID 49 (P): CA 63.941 63.941 64.296 -0.355 RESID 49 (P): CB 31.256 31.256 31.493 -0.237 RESID 50 (G): N 114.638 114.638 114.314 0.324 RESID 50 (G): C 174.448 174.448 174.583 -0.135 RESID 50 (G): CA 44.707 44.707 44.760 -0.053 RESID 50 (G): H 9.317 9.317 9.050 0.267 RESID 51 (D): N 121.882 121.882 122.368 -0.486 RESID 51 (D): HA 4.533 4.533 4.528 0.005 RESID 51 (D): C 175.327 175.327 174.800 0.527 RESID 51 (D): CA 55.393 55.393 55.558 -0.165 RESID 51 (D): CB 41.197 41.197 41.836 -0.639 RESID 51 (D): H 8.099 8.099 8.226 -0.127 RESID 52 (K): N 121.338 121.338 123.173 -1.835 RESID 52 (K): HA 5.087 5.087 5.140 -0.053 RESID 52 (K): C 176.315 176.315 175.569 0.746 RESID 52 (K): CA 54.652 54.652 55.280 -0.628 RESID 52 (K): CB 32.597 32.597 34.137 -1.540 RESID 52 (K): H 8.410 8.410 8.585 -0.175 RESID 53 (V): N 114.761 114.761 122.484 -7.723 RESID 53 (V): HA 5.250 5.250 4.575 0.675 RESID 53 (V): C 174.278 174.278 174.353 -0.075 RESID 53 (V): CA 57.980 57.980 59.154 -1.174 RESID 53 (V): CB 36.262 36.262 35.036 1.226 RESID 53 (V): H 8.693 8.693 9.123 -0.430 RESID 54 (T): N 117.231 117.231 119.819 -2.588 RESID 54 (T): HA 4.837 4.837 4.888 -0.051 RESID 54 (T): C 173.923 173.923 173.194 0.729 RESID 54 (T): CA 62.448 62.448 62.469 -0.021 RESID 54 (T): CB 69.891 69.891 69.212 0.679 RESID 54 (T): H 8.296 8.296 8.891 -0.595 RESID 55 (V): N 124.203 124.203 127.138 -2.935 RESID 55 (V): HA 4.832 4.832 5.013 -0.181 RESID 55 (V): C 174.106 174.106 173.760 0.346 RESID 55 (V): CA 59.551 59.551 59.292 0.259 RESID 55 (V): CB 34.576 34.576 34.890 -0.314 RESID 55 (V): H 9.331 9.331 9.329 0.002 RESID 56 (E): N 123.984 123.984 130.196 -6.212 RESID 56 (E): HA 5.220 5.220 4.885 0.335 RESID 56 (E): C 176.645 176.645 175.086 1.559 RESID 56 (E): CA 54.402 54.402 55.320 -0.918 RESID 56 (E): CB 32.700 32.700 31.432 1.268 RESID 56 (E): H 9.143 9.143 9.203 -0.060 RESID 57 (M): N 123.465 123.465 122.372 1.093 RESID 57 (M): HA 4.795 4.795 4.996 -0.201 RESID 57 (M): C 174.899 174.899 174.719 0.180 RESID 57 (M): CA 54.339 54.339 54.201 0.138 RESID 57 (M): CB 36.252 36.252 36.700 -0.448 RESID 57 (M): H 9.173 9.173 9.240 -0.067 RESID 58 (S): N 117.390 117.390 117.584 -0.194 RESID 58 (S): HA 5.039 5.039 4.662 0.377 RESID 58 (S): C 174.693 174.693 174.764 -0.071 RESID 58 (S): CA 54.932 54.932 57.247 -2.315 RESID 58 (S): CB 64.587 64.587 62.942 1.645 RESID 58 (S): H 9.184 9.184 9.001 0.183 RESID 59 (P): HA 4.106 4.106 4.379 -0.273 RESID 59 (P): C 176.290 176.290 176.790 -0.500 RESID 59 (P): CA 63.853 63.853 64.680 -0.827 RESID 59 (P): CB 31.766 31.766 31.950 -0.184 RESID 60 (Y): N 113.938 113.938 115.777 -1.839 RESID 60 (Y): HA 4.489 4.489 4.675 -0.186 RESID 60 (Y): C 175.439 175.439 175.422 0.017 RESID 60 (Y): CA 57.342 57.342 57.859 -0.517 RESID 60 (Y): CB 38.293 38.293 39.430 -1.137 RESID 60 (Y): H 7.307 7.307 8.112 -0.805 RESID 61 (D): N 118.283 118.283 120.295 -2.012 RESID 61 (D): HA 4.767 4.767 4.555 0.212 RESID 61 (D): C 174.996 174.996 176.596 -1.600 RESID 61 (D): CA 53.842 53.842 54.911 -1.069 RESID 61 (D): CB 41.422 41.422 43.092 -1.670 RESID 61 (D): H 7.418 7.418 8.066 -0.648 RESID 62 (L): N 124.044 124.044 117.519 6.525 RESID 62 (L): HA 4.487 4.487 4.012 0.475 RESID 62 (L): C 177.109 177.109 177.146 -0.037 RESID 62 (L): CA 55.230 55.230 55.977 -0.747 RESID 62 (L): CB 40.930 40.930 40.264 0.666 RESID 62 (L): H 8.743 8.743 8.415 0.328 RESID 63 (T): N 107.624 107.624 112.301 -4.677 RESID 63 (T): HA 4.608 4.608 4.568 0.040 RESID 63 (T): C 174.873 174.873 173.555 1.318 RESID 63 (T): CA 62.686 62.686 62.718 -0.032 RESID 63 (T): CB 70.393 70.393 70.459 -0.066 RESID 63 (T): H 8.415 8.415 9.086 -0.671 RESID 64 (R): N 120.138 120.138 119.982 0.156 RESID 64 (R): HA 5.619 5.619 5.170 0.449 RESID 64 (R): C 174.858 174.858 175.429 -0.571 RESID 64 (R): CA 54.218 54.218 53.371 0.847 RESID 64 (R): CB 34.526 34.526 33.922 0.604 RESID 64 (R): H 7.200 7.200 8.936 -1.736 RESID 65 (G): N 106.034 106.034 106.726 -0.692 RESID 65 (G): C 171.075 171.075 171.930 -0.855 RESID 65 (G): CA 45.353 45.353 45.577 -0.224 RESID 65 (G): H 8.618 8.618 8.761 -0.143 RESID 66 (R): N 118.635 118.635 119.158 -0.523 RESID 66 (R): HA 4.986 4.986 5.607 -0.622 RESID 66 (R): C 175.345 175.345 174.405 0.940 RESID 66 (R): CA 53.691 53.691 54.256 -0.565 RESID 66 (R): CB 33.411 33.411 35.053 -1.643 RESID 66 (R): H 8.621 8.621 8.820 -0.199 RESID 67 (I): N 125.220 125.220 127.437 -2.217 RESID 67 (I): HA 4.402 4.402 4.764 -0.362 RESID 67 (I): C 176.084 176.084 176.630 -0.546 RESID 67 (I): CA 62.299 62.299 60.971 1.328 RESID 67 (I): CB 39.359 39.359 38.306 1.053 RESID 67 (I): H 9.083 9.083 9.165 -0.082 RESID 68 (T): N 117.584 117.584 121.977 -4.393 RESID 68 (T): HA 4.435 4.435 4.510 -0.075 RESID 68 (T): C 174.406 174.406 174.102 0.304 RESID 68 (T): CA 61.164 61.164 62.985 -1.821 RESID 68 (T): CB 69.514 69.514 70.513 -0.998 RESID 68 (T): H 8.691 8.691 8.463 0.228 RESID 69 (Y): N 120.904 120.904 121.017 -0.113 RESID 69 (Y): HA 4.353 4.353 4.674 -0.321 RESID 69 (Y): C 172.657 172.657 172.894 -0.237 RESID 69 (Y): CA 58.734 58.734 58.138 0.596 RESID 69 (Y): CB 41.431 41.431 41.692 -0.261 RESID 69 (Y): H 7.479 7.479 7.572 -0.093 RESID 70 (R): N 125.781 125.781 123.604 2.177 RESID 70 (R): HA 4.691 4.691 4.394 0.297 RESID 70 (R): C 174.016 174.016 173.602 0.414 RESID 70 (R): CA 54.661 54.661 54.649 0.012 RESID 70 (R): CB 31.816 31.816 31.992 -0.176 RESID 70 (R): H 7.439 7.439 8.047 -0.608 RESID 71 (Y): N 124.942 124.942 126.933 -1.991 RESID 71 (Y): HA 4.251 4.251 4.428 -0.177 RESID 71 (Y): C 175.278 175.278 173.733 1.545 RESID 71 (Y): CA 58.445 58.445 57.440 1.005 RESID 71 (Y): CB 38.803 38.803 40.957 -2.154 RESID 71 (Y): H 8.478 8.478 8.773 -0.295 N HA C CA CB H RESID 6 (V): -1.528 0.279 0.381 0.608 -0.702 0.136 RESID 7 (I): -1.211 -0.068 -0.727 2.048 2.335 -0.188 RESID 8 (E): -3.056 -0.054 -0.016 -0.472 2.869 -0.551 RESID 9 (L): 1.403 -0.010 -0.980 0.632 0.694 -0.156 RESID 10 (E): 1.005 -0.249 0.455 0.420 -0.694 0.121 RESID 11 (G): -0.967 ----- -1.045 0.696 ----- -0.026 RESID 12 (T): -0.699 -0.142 1.015 -0.254 -0.247 -0.374 RESID 13 (V): -0.003 -0.515 1.325 3.434 -1.330 0.387 RESID 14 (L): 1.325 0.037 -0.760 0.149 1.009 1.176 RESID 15 (D): -4.637 -0.037 0.012 0.090 0.650 -0.146 RESID 16 (T): 3.261 -0.199 -1.130 -1.151 -0.285 0.567 RESID 17 (L): 1.169 -0.092 -0.566 1.525 -0.121 -0.236 RESID 18 (P): ----- 0.058 -0.420 -0.290 0.253 ----- RESID 19 (N): -1.885 -0.057 -0.542 0.354 0.189 -0.201 RESID 20 (A): 2.348 0.140 -0.482 -0.126 -1.387 0.199 RESID 21 (M): -3.064 0.122 0.583 0.426 -0.431 -0.780 RESID 22 (F): -0.998 0.039 0.901 0.008 -0.568 -0.257 RESID 23 (K): -1.371 0.178 0.992 -0.004 0.492 -0.414 RESID 24 (V): 1.680 0.085 -1.316 0.552 1.242 0.015 RESID 25 (E): 3.080 -0.475 0.128 0.145 -0.460 0.106 RESID 26 (L): 4.245 0.391 0.243 -0.609 0.929 0.244 RESID 27 (E): -1.647 0.048 -2.058 -0.691 0.540 -0.029 RESID 28 (N): -2.358 -0.014 0.152 -0.116 -0.341 -0.940 RESID 29 (G): 2.522 ----- 0.175 -0.466 ----- -0.802 RESID 30 (H): 0.229 -0.046 -0.124 1.560 -1.454 -0.139 RESID 31 (E): 1.110 0.459 1.370 0.431 1.413 0.680 RESID 32 (I): 0.808 -0.705 0.209 -0.101 1.599 -0.126 RESID 33 (L): -3.679 0.109 0.263 0.365 0.897 -0.332 RESID 34 (A): -1.043 0.154 0.032 0.498 0.087 0.310 RESID 35 (H): -1.596 0.464 -0.823 -0.665 1.388 -0.650 RESID 36 (V): -1.092 -0.076 -0.476 0.773 0.528 0.868 RESID 37 (S): -0.254 0.035 -1.211 -0.850 0.774 -0.040 RESID 38 (G): 13.564 ----- -0.742 0.090 ----- -0.119 RESID 39 (K): -1.829 -0.026 -0.720 -1.391 0.482 0.697 RESID 40 (I): -0.033 0.122 -0.686 -1.768 0.004 -0.253 RESID 41 (R): 2.612 0.091 -1.119 -1.714 -0.312 0.354 RESID 42 (M): 2.818 -0.025 -1.366 -0.673 -0.103 0.368 RESID 43 (N): -1.983 -0.151 -0.361 0.544 -1.395 -0.036 RESID 44 (Y): -0.877 -0.260 -1.874 0.351 -0.334 -1.116 RESID 45 (I): 3.894 -0.239 -1.443 0.578 2.902 -0.494 RESID 46 (R): 3.566 0.100 -0.840 0.318 -0.813 0.508 RESID 47 (I): 4.300 0.068 -1.392 0.098 -0.213 -0.030 RESID 48 (L): -0.752 -0.036 -0.060 0.424 -1.148 -0.694 RESID 49 (P): ----- -0.339 -0.662 -0.355 -0.237 ----- RESID 50 (G): 0.324 ----- -0.135 -0.053 ----- 0.267 RESID 51 (D): -0.486 0.005 0.527 -0.165 -0.639 -0.127 RESID 52 (K): -1.835 -0.053 0.746 -0.628 -1.540 -0.175 RESID 53 (V): -7.723 0.675 -0.075 -1.174 1.226 -0.430 RESID 54 (T): -2.588 -0.051 0.729 -0.021 0.679 -0.595 RESID 55 (V): -2.935 -0.181 0.346 0.259 -0.314 0.002 RESID 56 (E): -6.212 0.335 1.559 -0.918 1.268 -0.060 RESID 57 (M): 1.093 -0.201 0.180 0.138 -0.448 -0.067 RESID 58 (S): -0.194 0.377 -0.071 -2.315 1.645 0.183 RESID 59 (P): ----- -0.273 -0.500 -0.827 -0.184 ----- RESID 60 (Y): -1.839 -0.186 0.017 -0.517 -1.137 -0.805 RESID 61 (D): -2.012 0.212 -1.600 -1.069 -1.670 -0.648 RESID 62 (L): 6.525 0.475 -0.037 -0.747 0.666 0.328 RESID 63 (T): -4.677 0.040 1.318 -0.032 -0.066 -0.671 RESID 64 (R): 0.156 0.449 -0.571 0.847 0.604 -1.736 RESID 65 (G): -0.692 ----- -0.855 -0.224 ----- -0.143 RESID 66 (R): -0.523 -0.622 0.940 -0.565 -1.643 -0.199 RESID 67 (I): -2.217 -0.362 -0.546 1.328 1.053 -0.082 RESID 68 (T): -4.393 -0.075 0.304 -1.821 -0.998 0.228 RESID 69 (Y): -0.113 -0.321 -0.237 0.596 -0.261 -0.093 RESID 70 (R): 2.177 0.297 0.414 0.012 -0.176 -0.608 RESID 71 (Y): -1.991 -0.177 1.545 1.005 -2.154 -0.295 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 64 Average Difference: 0.160 +/- 3.132 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 72 Average Difference: -0.052 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 67 Average Difference: 0.183 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 67 Average Difference: 0.030 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 62 Average Difference: -0.085 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 64 Average Difference: 0.131 +/- 0.485 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 123.447 -1.811 RESID 5 (D): HA 4.581 4.581 4.542 0.039 RESID 5 (D): C 175.317 175.317 175.976 -0.659 RESID 5 (D): CA 54.687 54.687 56.750 -2.063 RESID 5 (D): CB 41.260 41.260 41.353 -0.093 RESID 5 (D): H 8.370 8.370 8.595 -0.225 RESID 6 (V): N 116.054 116.054 116.614 -0.560 RESID 6 (V): HA 4.555 4.555 4.324 0.231 RESID 6 (V): C 174.969 174.969 173.979 0.990 RESID 6 (V): CA 60.949 60.949 60.292 0.657 RESID 6 (V): CB 35.032 35.032 34.527 0.505 RESID 6 (V): H 7.702 7.702 7.520 0.182 RESID 7 (I): N 123.240 123.240 124.857 -1.617 RESID 7 (I): HA 4.382 4.382 4.330 0.052 RESID 7 (I): C 174.177 174.177 174.544 -0.367 RESID 7 (I): CA 60.100 60.100 60.450 -0.350 RESID 7 (I): CB 40.712 40.712 38.945 1.767 RESID 7 (I): H 8.748 8.748 9.226 -0.478 RESID 8 (E): N 124.266 124.266 127.959 -3.693 RESID 8 (E): HA 5.350 5.350 5.056 0.294 RESID 8 (E): C 175.592 175.592 175.595 -0.003 RESID 8 (E): CA 54.724 54.724 55.655 -0.931 RESID 8 (E): CB 33.510 33.510 30.372 3.138 RESID 8 (E): H 8.236 8.236 8.780 -0.544 RESID 9 (L): N 125.462 125.462 125.841 -0.379 RESID 9 (L): HA 4.777 4.777 4.883 -0.106 RESID 9 (L): C 174.654 174.654 175.138 -0.484 RESID 9 (L): CA 53.872 53.872 53.428 0.444 RESID 9 (L): CB 47.173 47.173 46.895 0.278 RESID 9 (L): H 8.947 8.947 8.908 0.039 RESID 10 (E): N 119.884 119.884 118.190 1.694 RESID 10 (E): HA 5.176 5.176 5.406 -0.230 RESID 10 (E): C 176.424 176.424 175.630 0.794 RESID 10 (E): CA 55.272 55.272 54.580 0.692 RESID 10 (E): CB 31.815 31.815 32.898 -1.083 RESID 10 (E): H 8.697 8.697 8.583 0.114 RESID 11 (G): N 107.302 107.302 106.821 0.481 RESID 11 (G): C 171.493 171.493 172.624 -1.131 RESID 11 (G): CA 45.682 45.682 45.330 0.352 RESID 11 (G): H 8.896 8.896 8.859 0.037 RESID 12 (T): N 115.723 115.723 117.118 -1.395 RESID 12 (T): HA 5.057 5.057 4.959 0.098 RESID 12 (T): C 174.347 174.347 174.003 0.344 RESID 12 (T): CA 61.226 61.226 62.540 -1.314 RESID 12 (T): CB 71.245 71.245 70.243 1.002 RESID 12 (T): H 8.551 8.551 8.355 0.196 RESID 13 (V): N 127.141 127.141 126.803 0.338 RESID 13 (V): HA 3.800 3.800 4.128 -0.328 RESID 13 (V): C 175.760 175.760 174.144 1.616 RESID 13 (V): CA 64.518 64.518 61.879 2.639 RESID 13 (V): CB 31.555 31.555 33.040 -1.485 RESID 13 (V): H 9.135 9.135 9.058 0.077 RESID 14 (L): N 129.942 129.942 129.501 0.441 RESID 14 (L): HA 4.550 4.550 4.540 0.010 RESID 14 (L): C 176.277 176.277 176.678 -0.401 RESID 14 (L): CA 55.675 55.675 55.848 -0.173 RESID 14 (L): CB 44.004 44.004 43.072 0.932 RESID 14 (L): H 9.536 9.536 8.617 0.919 RESID 15 (D): N 113.621 113.621 118.761 -5.140 RESID 15 (D): HA 4.978 4.978 5.010 -0.032 RESID 15 (D): C 174.864 174.864 174.612 0.252 RESID 15 (D): CA 53.317 53.317 53.314 0.003 RESID 15 (D): CB 44.770 44.770 44.404 0.366 RESID 15 (D): H 7.609 7.609 7.947 -0.338 RESID 16 (T): N 115.901 115.901 113.257 2.644 RESID 16 (T): HA 4.298 4.298 4.489 -0.191 RESID 16 (T): C 172.704 172.704 173.899 -1.195 RESID 16 (T): CA 60.251 60.251 61.721 -1.470 RESID 16 (T): CB 69.494 69.494 69.355 0.140 RESID 16 (T): H 8.841 8.841 8.283 0.558 RESID 17 (L): N 125.747 125.747 125.636 0.111 RESID 17 (L): HA 4.683 4.683 4.787 -0.104 RESID 17 (L): C 174.509 174.509 175.193 -0.684 RESID 17 (L): CA 52.794 52.794 51.349 1.445 RESID 17 (L): CB 42.581 42.581 42.869 -0.288 RESID 17 (L): H 7.913 7.913 7.623 0.290 RESID 18 (P): HA 4.324 4.324 4.355 -0.031 RESID 18 (P): C 175.973 175.973 176.507 -0.534 RESID 18 (P): CA 63.149 63.149 63.139 0.010 RESID 18 (P): CB 32.228 32.228 32.125 0.103 RESID 19 (N): N 115.147 115.147 116.768 -1.621 RESID 19 (N): HA 4.231 4.231 4.316 -0.085 RESID 19 (N): C 174.180 174.180 174.908 -0.728 RESID 19 (N): CA 54.099 54.099 53.578 0.521 RESID 19 (N): CB 36.910 36.910 36.703 0.207 RESID 19 (N): H 8.598 8.598 8.747 -0.149 RESID 20 (A): N 116.191 116.191 113.680 2.511 RESID 20 (A): HA 3.801 3.801 3.682 0.119 RESID 20 (A): C 174.990 174.990 175.189 -0.199 RESID 20 (A): CA 52.956 52.956 52.953 0.004 RESID 20 (A): CB 16.543 16.543 17.844 -1.301 RESID 20 (A): H 8.335 8.335 8.291 0.044 RESID 21 (M): N 113.560 113.560 116.381 -2.821 RESID 21 (M): HA 5.124 5.124 5.043 0.081 RESID 21 (M): C 175.205 175.205 174.334 0.871 RESID 21 (M): CA 54.597 54.597 54.224 0.373 RESID 21 (M): CB 35.150 35.150 36.158 -1.008 RESID 21 (M): H 6.302 6.302 7.055 -0.753 RESID 22 (F): N 117.199 117.199 119.295 -2.096 RESID 22 (F): HA 4.918 4.918 4.814 0.104 RESID 22 (F): C 174.697 174.697 173.686 1.011 RESID 22 (F): CA 57.132 57.132 57.254 -0.122 RESID 22 (F): CB 43.134 43.134 43.820 -0.686 RESID 22 (F): H 9.007 9.007 9.431 -0.424 RESID 23 (K): N 122.934 122.934 124.659 -1.725 RESID 23 (K): HA 5.117 5.117 5.090 0.027 RESID 23 (K): C 175.853 175.853 174.972 0.881 RESID 23 (K): CA 55.596 55.596 55.516 0.080 RESID 23 (K): CB 34.022 34.022 33.497 0.525 RESID 23 (K): H 8.340 8.340 8.750 -0.410 RESID 24 (V): N 128.487 128.487 126.197 2.290 RESID 24 (V): HA 4.641 4.641 4.567 0.074 RESID 24 (V): C 173.199 173.199 174.167 -0.968 RESID 24 (V): CA 60.705 60.705 60.359 0.346 RESID 24 (V): CB 35.609 35.609 34.683 0.926 RESID 24 (V): H 9.123 9.123 8.984 0.139 RESID 25 (E): N 127.440 127.440 124.612 2.828 RESID 25 (E): HA 4.713 4.713 5.095 -0.382 RESID 25 (E): C 176.358 176.358 175.330 1.028 RESID 25 (E): CA 54.907 54.907 54.194 0.713 RESID 25 (E): CB 31.639 31.639 32.969 -1.330 RESID 25 (E): H 9.017 9.017 9.090 -0.073 RESID 26 (L): N 128.629 128.629 127.012 1.617 RESID 26 (L): HA 4.804 4.804 4.277 0.527 RESID 26 (L): C 179.339 179.339 178.232 1.107 RESID 26 (L): CA 54.822 54.822 55.521 -0.699 RESID 26 (L): CB 43.568 43.568 42.608 0.960 RESID 26 (L): H 9.101 9.101 9.255 -0.154 RESID 27 (E): N 119.613 119.613 122.618 -3.005 RESID 27 (E): HA 4.162 4.162 4.077 0.085 RESID 27 (E): C 175.724 175.724 177.487 -1.763 RESID 27 (E): CA 58.389 58.389 58.785 -0.396 RESID 27 (E): CB 29.682 29.682 29.097 0.585 RESID 27 (E): H 8.794 8.794 8.921 -0.127 RESID 28 (N): N 114.625 114.625 116.088 -1.463 RESID 28 (N): HA 4.611 4.611 4.736 -0.125 RESID 28 (N): C 176.299 176.299 176.117 0.182 RESID 28 (N): CA 52.481 52.481 53.028 -0.547 RESID 28 (N): CB 37.706 37.706 39.105 -1.399 RESID 28 (N): H 7.183 7.183 7.802 -0.619 RESID 29 (G): N 107.903 107.903 107.898 0.005 RESID 29 (G): C 174.243 174.243 173.656 0.587 RESID 29 (G): CA 45.307 45.307 45.180 0.127 RESID 29 (G): H 6.899 6.899 8.274 -1.375 RESID 30 (H): N 118.953 118.953 121.856 -2.903 RESID 30 (H): HA 4.664 4.664 4.782 -0.118 RESID 30 (H): C 173.476 173.476 173.481 -0.005 RESID 30 (H): CA 55.947 55.947 55.188 0.759 RESID 30 (H): CB 30.161 30.161 31.541 -1.380 RESID 30 (H): H 7.739 7.739 7.827 -0.088 RESID 31 (E): N 123.512 123.512 125.808 -2.296 RESID 31 (E): HA 5.241 5.241 5.027 0.214 RESID 31 (E): C 176.181 176.181 175.585 0.596 RESID 31 (E): CA 55.088 55.088 55.202 -0.113 RESID 31 (E): CB 31.883 31.883 31.058 0.825 RESID 31 (E): H 8.495 8.495 8.634 -0.139 RESID 32 (I): N 117.654 117.654 115.802 1.852 RESID 32 (I): HA 4.714 4.714 4.897 -0.183 RESID 32 (I): C 174.438 174.438 173.845 0.593 RESID 32 (I): CA 59.190 59.190 59.194 -0.004 RESID 32 (I): CB 43.234 43.234 41.938 1.296 RESID 32 (I): H 9.005 9.005 9.039 -0.034 RESID 33 (L): N 122.166 122.166 122.890 -0.724 RESID 33 (L): HA 5.217 5.217 5.252 -0.035 RESID 33 (L): C 176.190 176.190 175.699 0.491 RESID 33 (L): CA 53.843 53.843 53.499 0.344 RESID 33 (L): CB 43.758 43.758 43.269 0.489 RESID 33 (L): H 7.713 7.713 8.515 -0.802 RESID 34 (A): N 125.096 125.096 125.112 -0.016 RESID 34 (A): HA 5.492 5.492 5.188 0.304 RESID 34 (A): C 175.700 175.700 175.031 0.669 RESID 34 (A): CA 50.257 50.257 50.538 -0.281 RESID 34 (A): CB 23.151 23.151 23.092 0.059 RESID 34 (A): H 9.442 9.442 9.215 0.227 RESID 35 (H): N 117.670 117.670 120.313 -2.643 RESID 35 (H): HA 5.508 5.508 5.516 -0.008 RESID 35 (H): C 174.787 174.787 175.167 -0.380 RESID 35 (H): CA 54.429 54.429 55.023 -0.594 RESID 35 (H): CB 33.178 33.178 33.802 -0.624 RESID 35 (H): H 7.751 7.751 8.909 -1.158 RESID 36 (V): N 119.236 119.236 120.288 -1.052 RESID 36 (V): HA 4.402 4.402 4.356 0.046 RESID 36 (V): C 175.551 175.551 176.007 -0.456 RESID 36 (V): CA 62.333 62.333 61.681 0.652 RESID 36 (V): CB 33.389 33.389 33.006 0.383 RESID 36 (V): H 9.217 9.217 7.796 1.421 RESID 37 (S): N 119.884 119.884 118.452 1.432 RESID 37 (S): HA 4.425 4.425 4.467 -0.042 RESID 37 (S): C 175.003 175.003 176.280 -1.277 RESID 37 (S): CA 57.971 57.971 58.610 -0.639 RESID 37 (S): CB 64.761 64.761 64.354 0.407 RESID 37 (S): H 8.375 8.375 8.261 0.114 RESID 38 (G): N 122.166 122.166 108.492 13.674 RESID 38 (G): C 175.253 175.253 176.073 -0.820 RESID 38 (G): CA 46.755 46.755 46.901 -0.146 RESID 38 (G): H 8.822 8.822 8.976 -0.154 RESID 39 (K): N 120.070 120.070 121.617 -1.547 RESID 39 (K): HA 4.057 4.057 4.330 -0.273 RESID 39 (K): C 177.734 177.734 178.012 -0.278 RESID 39 (K): CA 58.036 58.036 57.642 0.394 RESID 39 (K): CB 32.988 32.988 32.539 0.449 RESID 39 (K): H 8.135 8.135 7.539 0.596 RESID 40 (I): N 117.925 117.925 119.788 -1.863 RESID 40 (I): HA 4.030 4.030 4.346 -0.316 RESID 40 (I): C 176.736 176.736 178.345 -1.609 RESID 40 (I): CA 61.757 61.757 63.533 -1.776 RESID 40 (I): CB 37.802 37.802 37.715 0.087 RESID 40 (I): H 7.416 7.416 7.864 -0.448 RESID 41 (R): N 122.141 122.141 119.457 2.684 RESID 41 (R): HA 4.106 4.106 4.148 -0.042 RESID 41 (R): C 177.543 177.543 178.114 -0.571 RESID 41 (R): CA 58.036 58.036 58.846 -0.810 RESID 41 (R): CB 30.110 30.110 30.143 -0.033 RESID 41 (R): H 7.912 7.912 7.546 0.366 RESID 42 (M): N 118.223 118.223 118.531 -0.308 RESID 42 (M): HA 4.281 4.281 4.326 -0.045 RESID 42 (M): C 175.862 175.862 176.535 -0.673 RESID 42 (M): CA 56.299 56.299 57.944 -1.645 RESID 42 (M): CB 32.465 32.465 33.900 -1.435 RESID 42 (M): H 8.090 8.090 7.508 0.582 RESID 43 (N): N 117.020 117.020 117.697 -0.677 RESID 43 (N): HA 4.622 4.622 4.976 -0.354 RESID 43 (N): C 174.616 174.616 173.614 1.002 RESID 43 (N): CA 53.276 53.276 51.986 1.290 RESID 43 (N): CB 38.831 38.831 39.208 -0.377 RESID 43 (N): H 7.843 7.843 8.310 -0.467 RESID 44 (Y): N 117.998 117.998 127.253 -9.255 RESID 44 (Y): HA 4.347 4.347 4.785 -0.438 RESID 44 (Y): C 175.211 175.211 175.542 -0.331 RESID 44 (Y): CA 58.652 58.652 57.342 1.310 RESID 44 (Y): CB 37.603 37.603 37.540 0.063 RESID 44 (Y): H 7.712 7.712 8.683 -0.971 RESID 45 (I): N 120.711 120.711 124.076 -3.365 RESID 45 (I): HA 3.943 3.943 4.123 -0.180 RESID 45 (I): C 173.895 173.895 175.029 -1.134 RESID 45 (I): CA 61.254 61.254 60.518 0.736 RESID 45 (I): CB 38.574 38.574 38.537 0.037 RESID 45 (I): H 7.466 7.466 7.702 -0.236 RESID 46 (R): N 124.912 124.912 126.447 -1.535 RESID 46 (R): HA 4.384 4.384 4.104 0.280 RESID 46 (R): C 174.759 174.759 175.353 -0.594 RESID 46 (R): CA 55.534 55.534 55.282 0.252 RESID 46 (R): CB 30.762 30.762 30.278 0.484 RESID 46 (R): H 8.077 8.077 8.333 -0.256 RESID 47 (I): N 125.326 125.326 125.576 -0.250 RESID 47 (I): HA 4.024 4.024 3.938 0.086 RESID 47 (I): C 173.922 173.922 175.128 -1.206 RESID 47 (I): CA 60.862 60.862 59.252 1.610 RESID 47 (I): CB 37.726 37.726 37.633 0.093 RESID 47 (I): H 7.966 7.966 8.205 -0.239 RESID 48 (L): N 128.989 128.989 127.818 1.171 RESID 48 (L): HA 4.864 4.864 4.787 0.077 RESID 48 (L): C 174.217 174.217 174.681 -0.464 RESID 48 (L): CA 51.715 51.715 51.333 0.382 RESID 48 (L): CB 43.523 43.523 42.759 0.764 RESID 48 (L): H 8.765 8.765 8.345 0.420 RESID 49 (P): HA 3.858 3.858 4.257 -0.399 RESID 49 (P): C 176.960 176.960 177.721 -0.761 RESID 49 (P): CA 63.941 63.941 64.125 -0.184 RESID 49 (P): CB 31.256 31.256 31.573 -0.317 RESID 50 (G): N 114.638 114.638 114.118 0.520 RESID 50 (G): C 174.448 174.448 174.307 0.141 RESID 50 (G): CA 44.707 44.707 44.788 -0.080 RESID 50 (G): H 9.317 9.317 9.116 0.201 RESID 51 (D): N 121.882 121.882 121.887 -0.005 RESID 51 (D): HA 4.533 4.533 4.860 -0.327 RESID 51 (D): C 175.327 175.327 174.449 0.878 RESID 51 (D): CA 55.393 55.393 53.806 1.587 RESID 51 (D): CB 41.197 41.197 42.688 -1.490 RESID 51 (D): H 8.099 8.099 8.240 -0.141 RESID 52 (K): N 121.338 121.338 120.182 1.156 RESID 52 (K): HA 5.087 5.087 5.327 -0.240 RESID 52 (K): C 176.315 176.315 175.786 0.529 RESID 52 (K): CA 54.652 54.652 55.189 -0.537 RESID 52 (K): CB 32.597 32.597 34.979 -2.382 RESID 52 (K): H 8.410 8.410 8.592 -0.182 RESID 53 (V): N 114.761 114.761 118.709 -3.948 RESID 53 (V): HA 5.250 5.250 4.732 0.518 RESID 53 (V): C 174.278 174.278 174.217 0.061 RESID 53 (V): CA 57.980 57.980 59.645 -1.665 RESID 53 (V): CB 36.262 36.262 34.900 1.362 RESID 53 (V): H 8.693 8.693 9.099 -0.406 RESID 54 (T): N 117.231 117.231 119.319 -2.088 RESID 54 (T): HA 4.837 4.837 4.859 -0.022 RESID 54 (T): C 173.923 173.923 173.069 0.854 RESID 54 (T): CA 62.448 62.448 62.740 -0.292 RESID 54 (T): CB 69.891 69.891 69.740 0.151 RESID 54 (T): H 8.296 8.296 8.949 -0.653 RESID 55 (V): N 124.203 124.203 127.687 -3.484 RESID 55 (V): HA 4.832 4.832 4.805 0.027 RESID 55 (V): C 174.106 174.106 173.517 0.589 RESID 55 (V): CA 59.551 59.551 59.507 0.044 RESID 55 (V): CB 34.576 34.576 35.711 -1.135 RESID 55 (V): H 9.331 9.331 9.348 -0.017 RESID 56 (E): N 123.984 123.984 129.511 -5.527 RESID 56 (E): HA 5.220 5.220 4.953 0.267 RESID 56 (E): C 176.645 176.645 175.809 0.836 RESID 56 (E): CA 54.402 54.402 55.608 -1.206 RESID 56 (E): CB 32.700 32.700 30.789 1.911 RESID 56 (E): H 9.143 9.143 9.060 0.083 RESID 57 (M): N 123.465 123.465 123.223 0.242 RESID 57 (M): HA 4.795 4.795 4.976 -0.181 RESID 57 (M): C 174.899 174.899 175.301 -0.402 RESID 57 (M): CA 54.339 54.339 54.074 0.265 RESID 57 (M): CB 36.252 36.252 37.292 -1.040 RESID 57 (M): H 9.173 9.173 9.189 -0.016 RESID 58 (S): N 117.390 117.390 117.813 -0.423 RESID 58 (S): HA 5.039 5.039 4.865 0.174 RESID 58 (S): C 174.693 174.693 174.267 0.426 RESID 58 (S): CA 54.932 54.932 56.424 -1.492 RESID 58 (S): CB 64.587 64.587 62.900 1.687 RESID 58 (S): H 9.184 9.184 9.069 0.115 RESID 59 (P): HA 4.106 4.106 4.285 -0.179 RESID 59 (P): C 176.290 176.290 176.246 0.044 RESID 59 (P): CA 63.853 63.853 65.244 -1.391 RESID 59 (P): CB 31.766 31.766 31.825 -0.059 RESID 60 (Y): N 113.938 113.938 115.623 -1.685 RESID 60 (Y): HA 4.489 4.489 4.633 -0.144 RESID 60 (Y): C 175.439 175.439 174.633 0.806 RESID 60 (Y): CA 57.342 57.342 57.599 -0.257 RESID 60 (Y): CB 38.293 38.293 38.619 -0.326 RESID 60 (Y): H 7.307 7.307 7.894 -0.587 RESID 61 (D): N 118.283 118.283 119.031 -0.748 RESID 61 (D): HA 4.767 4.767 4.567 0.200 RESID 61 (D): C 174.996 174.996 176.676 -1.680 RESID 61 (D): CA 53.842 53.842 54.139 -0.297 RESID 61 (D): CB 41.422 41.422 43.751 -2.329 RESID 61 (D): H 7.418 7.418 7.811 -0.393 RESID 62 (L): N 124.044 124.044 118.933 5.111 RESID 62 (L): HA 4.487 4.487 3.970 0.517 RESID 62 (L): C 177.109 177.109 175.356 1.753 RESID 62 (L): CA 55.230 55.230 55.901 -0.671 RESID 62 (L): CB 40.930 40.930 41.114 -0.183 RESID 62 (L): H 8.743 8.743 8.096 0.647 RESID 63 (T): N 107.624 107.624 111.128 -3.504 RESID 63 (T): HA 4.608 4.608 4.364 0.244 RESID 63 (T): C 174.873 174.873 173.445 1.428 RESID 63 (T): CA 62.686 62.686 62.571 0.115 RESID 63 (T): CB 70.393 70.393 70.923 -0.530 RESID 63 (T): H 8.415 8.415 8.773 -0.358 RESID 64 (R): N 120.138 120.138 121.596 -1.458 RESID 64 (R): HA 5.619 5.619 5.822 -0.203 RESID 64 (R): C 174.858 174.858 175.234 -0.376 RESID 64 (R): CA 54.218 54.218 53.663 0.555 RESID 64 (R): CB 34.526 34.526 33.897 0.629 RESID 64 (R): H 7.200 7.200 8.801 -1.601 RESID 65 (G): N 106.034 106.034 107.694 -1.660 RESID 65 (G): C 171.075 171.075 172.127 -1.052 RESID 65 (G): CA 45.353 45.353 45.314 0.039 RESID 65 (G): H 8.618 8.618 7.960 0.658 RESID 66 (R): N 118.635 118.635 119.652 -1.017 RESID 66 (R): HA 4.986 4.986 5.575 -0.589 RESID 66 (R): C 175.345 175.345 174.303 1.042 RESID 66 (R): CA 53.691 53.691 53.954 -0.263 RESID 66 (R): CB 33.411 33.411 34.472 -1.061 RESID 66 (R): H 8.621 8.621 8.527 0.094 RESID 67 (I): N 125.220 125.220 128.589 -3.369 RESID 67 (I): HA 4.402 4.402 5.067 -0.665 RESID 67 (I): C 176.084 176.084 176.153 -0.069 RESID 67 (I): CA 62.299 62.299 60.342 1.957 RESID 67 (I): CB 39.359 39.359 39.359 0.000 RESID 67 (I): H 9.083 9.083 9.208 -0.125 RESID 68 (T): N 117.584 117.584 121.650 -4.066 RESID 68 (T): HA 4.435 4.435 4.505 -0.070 RESID 68 (T): C 174.406 174.406 174.048 0.358 RESID 68 (T): CA 61.164 61.164 62.861 -1.697 RESID 68 (T): CB 69.514 69.514 70.437 -0.923 RESID 68 (T): H 8.691 8.691 8.339 0.352 RESID 69 (Y): N 120.904 120.904 123.623 -2.719 RESID 69 (Y): HA 4.353 4.353 4.618 -0.265 RESID 69 (Y): C 172.657 172.657 172.791 -0.134 RESID 69 (Y): CA 58.734 58.734 56.787 1.947 RESID 69 (Y): CB 41.431 41.431 41.183 0.248 RESID 69 (Y): H 7.479 7.479 7.544 -0.065 RESID 70 (R): N 125.781 125.781 125.407 0.374 RESID 70 (R): HA 4.691 4.691 4.338 0.353 RESID 70 (R): C 174.016 174.016 173.271 0.745 RESID 70 (R): CA 54.661 54.661 53.971 0.690 RESID 70 (R): CB 31.816 31.816 32.241 -0.425 RESID 70 (R): H 7.439 7.439 7.493 -0.054 RESID 71 (Y): N 124.942 124.942 122.892 2.050 RESID 71 (Y): HA 4.251 4.251 4.232 0.019 RESID 71 (Y): C 175.278 175.278 175.394 -0.116 RESID 71 (Y): CA 58.445 58.445 58.231 0.214 RESID 71 (Y): CB 38.803 38.803 39.558 -0.755 RESID 71 (Y): H 8.478 8.478 8.667 -0.189 N HA C CA CB H RESID 6 (V): -0.560 0.231 0.990 0.657 0.505 0.182 RESID 7 (I): -1.617 0.052 -0.367 -0.350 1.767 -0.478 RESID 8 (E): -3.693 0.294 -0.003 -0.931 3.138 -0.544 RESID 9 (L): -0.379 -0.106 -0.484 0.444 0.278 0.039 RESID 10 (E): 1.694 -0.230 0.794 0.692 -1.083 0.114 RESID 11 (G): 0.481 ----- -1.131 0.352 ----- 0.037 RESID 12 (T): -1.395 0.098 0.344 -1.314 1.002 0.196 RESID 13 (V): 0.338 -0.328 1.616 2.639 -1.485 0.077 RESID 14 (L): 0.441 0.010 -0.401 -0.173 0.932 0.919 RESID 15 (D): -5.140 -0.032 0.252 0.003 0.366 -0.338 RESID 16 (T): 2.644 -0.191 -1.195 -1.470 0.140 0.558 RESID 17 (L): 0.111 -0.104 -0.684 1.445 -0.288 0.290 RESID 18 (P): ----- -0.031 -0.534 0.010 0.103 ----- RESID 19 (N): -1.621 -0.085 -0.728 0.521 0.207 -0.149 RESID 20 (A): 2.511 0.119 -0.199 0.004 -1.301 0.044 RESID 21 (M): -2.821 0.081 0.871 0.373 -1.008 -0.753 RESID 22 (F): -2.096 0.104 1.011 -0.122 -0.686 -0.424 RESID 23 (K): -1.725 0.027 0.881 0.080 0.525 -0.410 RESID 24 (V): 2.290 0.074 -0.968 0.346 0.926 0.139 RESID 25 (E): 2.828 -0.382 1.028 0.713 -1.330 -0.073 RESID 26 (L): 1.617 0.527 1.107 -0.699 0.960 -0.154 RESID 27 (E): -3.005 0.085 -1.763 -0.396 0.585 -0.127 RESID 28 (N): -1.463 -0.125 0.182 -0.547 -1.399 -0.619 RESID 29 (G): 0.005 ----- 0.587 0.127 ----- -1.375 RESID 30 (H): -2.903 -0.118 -0.005 0.759 -1.380 -0.088 RESID 31 (E): -2.296 0.214 0.596 -0.113 0.825 -0.139 RESID 32 (I): 1.852 -0.183 0.593 -0.004 1.296 -0.034 RESID 33 (L): -0.724 -0.035 0.491 0.344 0.489 -0.802 RESID 34 (A): -0.016 0.304 0.669 -0.281 0.059 0.227 RESID 35 (H): -2.643 -0.008 -0.380 -0.594 -0.624 -1.158 RESID 36 (V): -1.052 0.046 -0.456 0.652 0.383 1.421 RESID 37 (S): 1.432 -0.042 -1.277 -0.639 0.407 0.114 RESID 38 (G): 13.674 ----- -0.820 -0.146 ----- -0.154 RESID 39 (K): -1.547 -0.273 -0.278 0.394 0.449 0.596 RESID 40 (I): -1.863 -0.316 -1.609 -1.776 0.087 -0.448 RESID 41 (R): 2.684 -0.042 -0.571 -0.810 -0.033 0.366 RESID 42 (M): -0.308 -0.045 -0.673 -1.645 -1.435 0.582 RESID 43 (N): -0.677 -0.354 1.002 1.290 -0.377 -0.467 RESID 44 (Y): -9.255 -0.438 -0.331 1.310 0.063 -0.971 RESID 45 (I): -3.365 -0.180 -1.134 0.736 0.037 -0.236 RESID 46 (R): -1.535 0.280 -0.594 0.252 0.484 -0.256 RESID 47 (I): -0.250 0.086 -1.206 1.610 0.093 -0.239 RESID 48 (L): 1.171 0.077 -0.464 0.382 0.764 0.420 RESID 49 (P): ----- -0.399 -0.761 -0.184 -0.317 ----- RESID 50 (G): 0.520 ----- 0.141 -0.080 ----- 0.201 RESID 51 (D): -0.005 -0.327 0.878 1.587 -1.490 -0.141 RESID 52 (K): 1.156 -0.240 0.529 -0.537 -2.382 -0.182 RESID 53 (V): -3.948 0.518 0.061 -1.665 1.362 -0.406 RESID 54 (T): -2.088 -0.022 0.854 -0.292 0.151 -0.653 RESID 55 (V): -3.484 0.027 0.589 0.044 -1.135 -0.017 RESID 56 (E): -5.527 0.267 0.836 -1.206 1.911 0.083 RESID 57 (M): 0.242 -0.181 -0.402 0.265 -1.040 -0.016 RESID 58 (S): -0.423 0.174 0.426 -1.492 1.687 0.115 RESID 59 (P): ----- -0.179 0.044 -1.391 -0.059 ----- RESID 60 (Y): -1.685 -0.144 0.806 -0.257 -0.326 -0.587 RESID 61 (D): -0.748 0.200 -1.680 -0.297 -2.329 -0.393 RESID 62 (L): 5.111 0.517 1.753 -0.671 -0.183 0.647 RESID 63 (T): -3.504 0.244 1.428 0.115 -0.530 -0.358 RESID 64 (R): -1.458 -0.203 -0.376 0.555 0.629 -1.601 RESID 65 (G): -1.660 ----- -1.052 0.039 ----- 0.658 RESID 66 (R): -1.017 -0.589 1.042 -0.263 -1.061 0.094 RESID 67 (I): -3.369 -0.665 -0.069 1.957 0.000 -0.125 RESID 68 (T): -4.066 -0.070 0.358 -1.697 -0.923 0.352 RESID 69 (Y): -2.719 -0.265 -0.134 1.947 0.248 -0.065 RESID 70 (R): 0.374 0.353 0.745 0.690 -0.425 -0.054 RESID 71 (Y): 2.050 0.019 -0.116 0.214 -0.755 -0.189 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 64 Average Difference: 0.722 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 72 Average Difference: -0.030 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 67 Average Difference: 0.000 +/- 0.835 ppm DATA CS_STAT_INFO CA RMS: 0.948 ppm Count: 67 Average Difference: 0.008 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 62 Average Difference: 0.042 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 64 Average Difference: 0.109 +/- 0.506 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 118.995 2.641 RESID 5 (D): HA 4.581 4.581 4.608 -0.027 RESID 5 (D): C 175.317 175.317 175.408 -0.091 RESID 5 (D): CA 54.687 54.687 54.167 0.520 RESID 5 (D): CB 41.260 41.260 41.133 0.127 RESID 5 (D): H 8.370 8.370 8.084 0.286 RESID 6 (V): N 116.054 116.054 119.983 -3.929 RESID 6 (V): HA 4.555 4.555 4.318 0.237 RESID 6 (V): C 174.969 174.969 175.188 -0.219 RESID 6 (V): CA 60.949 60.949 60.629 0.320 RESID 6 (V): CB 35.032 35.032 34.059 0.973 RESID 6 (V): H 7.702 7.702 7.730 -0.028 RESID 7 (I): N 123.240 123.240 123.184 0.056 RESID 7 (I): HA 4.382 4.382 4.339 0.043 RESID 7 (I): C 174.177 174.177 174.433 -0.256 RESID 7 (I): CA 60.100 60.100 59.329 0.771 RESID 7 (I): CB 40.712 40.712 37.595 3.117 RESID 7 (I): H 8.748 8.748 8.253 0.495 RESID 8 (E): N 124.266 124.266 127.396 -3.130 RESID 8 (E): HA 5.350 5.350 5.511 -0.161 RESID 8 (E): C 175.592 175.592 175.278 0.314 RESID 8 (E): CA 54.724 54.724 54.505 0.219 RESID 8 (E): CB 33.510 33.510 31.733 1.777 RESID 8 (E): H 8.236 8.236 8.514 -0.278 RESID 9 (L): N 125.462 125.462 123.857 1.605 RESID 9 (L): HA 4.777 4.777 4.868 -0.091 RESID 9 (L): C 174.654 174.654 175.708 -1.054 RESID 9 (L): CA 53.872 53.872 53.202 0.670 RESID 9 (L): CB 47.173 47.173 45.822 1.351 RESID 9 (L): H 8.947 8.947 8.956 -0.009 RESID 10 (E): N 119.884 119.884 119.795 0.089 RESID 10 (E): HA 5.176 5.176 5.764 -0.588 RESID 10 (E): C 176.424 176.424 176.666 -0.242 RESID 10 (E): CA 55.272 55.272 54.598 0.674 RESID 10 (E): CB 31.815 31.815 31.735 0.080 RESID 10 (E): H 8.697 8.697 8.668 0.029 RESID 11 (G): N 107.302 107.302 110.335 -3.033 RESID 11 (G): C 171.493 171.493 172.567 -1.074 RESID 11 (G): CA 45.682 45.682 44.987 0.695 RESID 11 (G): H 8.896 8.896 8.502 0.394 RESID 12 (T): N 115.723 115.723 116.615 -0.892 RESID 12 (T): HA 5.057 5.057 5.198 -0.141 RESID 12 (T): C 174.347 174.347 173.646 0.701 RESID 12 (T): CA 61.226 61.226 61.463 -0.237 RESID 12 (T): CB 71.245 71.245 71.117 0.128 RESID 12 (T): H 8.551 8.551 8.842 -0.291 RESID 13 (V): N 127.141 127.141 127.543 -0.402 RESID 13 (V): HA 3.800 3.800 4.478 -0.678 RESID 13 (V): C 175.760 175.760 174.984 0.776 RESID 13 (V): CA 64.518 64.518 60.984 3.534 RESID 13 (V): CB 31.555 31.555 32.865 -1.310 RESID 13 (V): H 9.135 9.135 8.575 0.560 RESID 14 (L): N 129.942 129.942 125.938 4.004 RESID 14 (L): HA 4.550 4.550 4.817 -0.267 RESID 14 (L): C 176.277 176.277 176.694 -0.417 RESID 14 (L): CA 55.675 55.675 55.092 0.583 RESID 14 (L): CB 44.004 44.004 42.979 1.025 RESID 14 (L): H 9.536 9.536 8.214 1.322 RESID 15 (D): N 113.621 113.621 120.426 -6.805 RESID 15 (D): HA 4.978 4.978 5.011 -0.033 RESID 15 (D): C 174.864 174.864 175.329 -0.465 RESID 15 (D): CA 53.317 53.317 53.369 -0.052 RESID 15 (D): CB 44.770 44.770 44.089 0.681 RESID 15 (D): H 7.609 7.609 7.722 -0.113 RESID 16 (T): N 115.901 115.901 113.104 2.797 RESID 16 (T): HA 4.298 4.298 4.437 -0.139 RESID 16 (T): C 172.704 172.704 173.502 -0.798 RESID 16 (T): CA 60.251 60.251 61.617 -1.366 RESID 16 (T): CB 69.494 69.494 69.118 0.376 RESID 16 (T): H 8.841 8.841 8.375 0.466 RESID 17 (L): N 125.747 125.747 126.025 -0.278 RESID 17 (L): HA 4.683 4.683 4.748 -0.065 RESID 17 (L): C 174.509 174.509 175.020 -0.511 RESID 17 (L): CA 52.794 52.794 51.294 1.500 RESID 17 (L): CB 42.581 42.581 42.626 -0.045 RESID 17 (L): H 7.913 7.913 7.798 0.115 RESID 18 (P): HA 4.324 4.324 4.238 0.086 RESID 18 (P): C 175.973 175.973 176.506 -0.533 RESID 18 (P): CA 63.149 63.149 63.454 -0.305 RESID 18 (P): CB 32.228 32.228 31.999 0.229 RESID 19 (N): N 115.147 115.147 118.801 -3.654 RESID 19 (N): HA 4.231 4.231 4.322 -0.091 RESID 19 (N): C 174.180 174.180 174.758 -0.578 RESID 19 (N): CA 54.099 54.099 53.337 0.761 RESID 19 (N): CB 36.910 36.910 37.804 -0.894 RESID 19 (N): H 8.598 8.598 8.748 -0.150 RESID 20 (A): N 116.191 116.191 114.438 1.753 RESID 20 (A): HA 3.801 3.801 3.523 0.278 RESID 20 (A): C 174.990 174.990 175.021 -0.031 RESID 20 (A): CA 52.956 52.956 52.998 -0.042 RESID 20 (A): CB 16.543 16.543 17.453 -0.910 RESID 20 (A): H 8.335 8.335 8.127 0.208 RESID 21 (M): N 113.560 113.560 116.544 -2.984 RESID 21 (M): HA 5.124 5.124 5.107 0.017 RESID 21 (M): C 175.205 175.205 174.350 0.855 RESID 21 (M): CA 54.597 54.597 53.975 0.622 RESID 21 (M): CB 35.150 35.150 35.955 -0.805 RESID 21 (M): H 6.302 6.302 6.965 -0.663 RESID 22 (F): N 117.199 117.199 119.064 -1.865 RESID 22 (F): HA 4.918 4.918 4.885 0.033 RESID 22 (F): C 174.697 174.697 173.958 0.739 RESID 22 (F): CA 57.132 57.132 57.108 0.025 RESID 22 (F): CB 43.134 43.134 43.806 -0.672 RESID 22 (F): H 9.007 9.007 9.330 -0.323 RESID 23 (K): N 122.934 122.934 123.989 -1.055 RESID 23 (K): HA 5.117 5.117 4.976 0.141 RESID 23 (K): C 175.853 175.853 175.036 0.817 RESID 23 (K): CA 55.596 55.596 55.738 -0.142 RESID 23 (K): CB 34.022 34.022 33.445 0.577 RESID 23 (K): H 8.340 8.340 8.633 -0.293 RESID 24 (V): N 128.487 128.487 126.279 2.208 RESID 24 (V): HA 4.641 4.641 4.389 0.252 RESID 24 (V): C 173.199 173.199 174.167 -0.968 RESID 24 (V): CA 60.705 60.705 61.440 -0.735 RESID 24 (V): CB 35.609 35.609 33.913 1.696 RESID 24 (V): H 9.123 9.123 9.102 0.021 RESID 25 (E): N 127.440 127.440 127.149 0.291 RESID 25 (E): HA 4.713 4.713 4.995 -0.282 RESID 25 (E): C 176.358 176.358 175.894 0.464 RESID 25 (E): CA 54.907 54.907 54.488 0.419 RESID 25 (E): CB 31.639 31.639 32.081 -0.442 RESID 25 (E): H 9.017 9.017 9.128 -0.111 RESID 26 (L): N 128.629 128.629 128.041 0.588 RESID 26 (L): HA 4.804 4.804 4.173 0.631 RESID 26 (L): C 179.339 179.339 178.345 0.994 RESID 26 (L): CA 54.822 54.822 55.837 -1.015 RESID 26 (L): CB 43.568 43.568 42.302 1.266 RESID 26 (L): H 9.101 9.101 9.064 0.037 RESID 27 (E): N 119.613 119.613 124.065 -4.452 RESID 27 (E): HA 4.162 4.162 4.075 0.087 RESID 27 (E): C 175.724 175.724 177.238 -1.514 RESID 27 (E): CA 58.389 58.389 58.579 -0.190 RESID 27 (E): CB 29.682 29.682 29.202 0.480 RESID 27 (E): H 8.794 8.794 8.613 0.181 RESID 28 (N): N 114.625 114.625 117.317 -2.692 RESID 28 (N): HA 4.611 4.611 4.685 -0.074 RESID 28 (N): C 176.299 176.299 176.097 0.202 RESID 28 (N): CA 52.481 52.481 53.187 -0.706 RESID 28 (N): CB 37.706 37.706 38.833 -1.127 RESID 28 (N): H 7.183 7.183 7.981 -0.798 RESID 29 (G): N 107.903 107.903 107.243 0.660 RESID 29 (G): C 174.243 174.243 173.621 0.622 RESID 29 (G): CA 45.307 45.307 45.126 0.181 RESID 29 (G): H 6.899 6.899 8.140 -1.241 RESID 30 (H): N 118.953 118.953 121.260 -2.307 RESID 30 (H): HA 4.664 4.664 4.789 -0.125 RESID 30 (H): C 173.476 173.476 173.505 -0.029 RESID 30 (H): CA 55.947 55.947 55.364 0.583 RESID 30 (H): CB 30.161 30.161 31.536 -1.375 RESID 30 (H): H 7.739 7.739 7.899 -0.160 RESID 31 (E): N 123.512 123.512 124.979 -1.467 RESID 31 (E): HA 5.241 5.241 5.031 0.210 RESID 31 (E): C 176.181 176.181 175.523 0.658 RESID 31 (E): CA 55.088 55.088 55.149 -0.061 RESID 31 (E): CB 31.883 31.883 30.996 0.887 RESID 31 (E): H 8.495 8.495 8.634 -0.139 RESID 32 (I): N 117.654 117.654 115.864 1.790 RESID 32 (I): HA 4.714 4.714 4.955 -0.241 RESID 32 (I): C 174.438 174.438 173.906 0.532 RESID 32 (I): CA 59.190 59.190 59.172 0.018 RESID 32 (I): CB 43.234 43.234 42.115 1.119 RESID 32 (I): H 9.005 9.005 9.028 -0.023 RESID 33 (L): N 122.166 122.166 123.110 -0.944 RESID 33 (L): HA 5.217 5.217 5.314 -0.097 RESID 33 (L): C 176.190 176.190 175.877 0.313 RESID 33 (L): CA 53.843 53.843 53.493 0.350 RESID 33 (L): CB 43.758 43.758 42.926 0.832 RESID 33 (L): H 7.713 7.713 8.423 -0.710 RESID 34 (A): N 125.096 125.096 125.130 -0.034 RESID 34 (A): HA 5.492 5.492 5.294 0.198 RESID 34 (A): C 175.700 175.700 175.108 0.592 RESID 34 (A): CA 50.257 50.257 50.435 -0.178 RESID 34 (A): CB 23.151 23.151 23.139 0.012 RESID 34 (A): H 9.442 9.442 9.094 0.348 RESID 35 (H): N 117.670 117.670 120.488 -2.818 RESID 35 (H): HA 5.508 5.508 5.546 -0.038 RESID 35 (H): C 174.787 174.787 175.279 -0.492 RESID 35 (H): CA 54.429 54.429 54.956 -0.527 RESID 35 (H): CB 33.178 33.178 33.626 -0.448 RESID 35 (H): H 7.751 7.751 8.767 -1.016 RESID 36 (V): N 119.236 119.236 121.601 -2.365 RESID 36 (V): HA 4.402 4.402 4.629 -0.227 RESID 36 (V): C 175.551 175.551 176.044 -0.493 RESID 36 (V): CA 62.333 62.333 61.571 0.763 RESID 36 (V): CB 33.389 33.389 33.021 0.368 RESID 36 (V): H 9.217 9.217 7.888 1.329 RESID 37 (S): N 119.884 119.884 118.957 0.927 RESID 37 (S): HA 4.425 4.425 4.481 -0.056 RESID 37 (S): C 175.003 175.003 176.131 -1.128 RESID 37 (S): CA 57.971 57.971 58.638 -0.667 RESID 37 (S): CB 64.761 64.761 64.794 -0.033 RESID 37 (S): H 8.375 8.375 8.564 -0.189 RESID 38 (G): N 122.166 122.166 109.149 13.017 RESID 38 (G): C 175.253 175.253 176.206 -0.953 RESID 38 (G): CA 46.755 46.755 46.863 -0.108 RESID 38 (G): H 8.822 8.822 9.002 -0.180 RESID 39 (K): N 120.070 120.070 121.407 -1.337 RESID 39 (K): HA 4.057 4.057 4.179 -0.122 RESID 39 (K): C 177.734 177.734 178.490 -0.756 RESID 39 (K): CA 58.036 58.036 59.160 -1.124 RESID 39 (K): CB 32.988 32.988 32.576 0.412 RESID 39 (K): H 8.135 8.135 7.503 0.632 RESID 40 (I): N 117.925 117.925 119.798 -1.873 RESID 40 (I): HA 4.030 4.030 3.812 0.218 RESID 40 (I): C 176.736 176.736 177.278 -0.542 RESID 40 (I): CA 61.757 61.757 64.103 -2.346 RESID 40 (I): CB 37.802 37.802 37.974 -0.172 RESID 40 (I): H 7.416 7.416 7.318 0.098 RESID 41 (R): N 122.141 122.141 120.177 1.964 RESID 41 (R): HA 4.106 4.106 4.049 0.057 RESID 41 (R): C 177.543 177.543 178.054 -0.511 RESID 41 (R): CA 58.036 58.036 59.192 -1.156 RESID 41 (R): CB 30.110 30.110 30.483 -0.373 RESID 41 (R): H 7.912 7.912 7.946 -0.034 RESID 42 (M): N 118.223 118.223 115.756 2.467 RESID 42 (M): HA 4.281 4.281 4.383 -0.102 RESID 42 (M): C 175.862 175.862 177.075 -1.213 RESID 42 (M): CA 56.299 56.299 58.141 -1.842 RESID 42 (M): CB 32.465 32.465 33.214 -0.749 RESID 42 (M): H 8.090 8.090 8.029 0.061 RESID 43 (N): N 117.020 117.020 117.843 -0.823 RESID 43 (N): HA 4.622 4.622 4.789 -0.167 RESID 43 (N): C 174.616 174.616 175.287 -0.671 RESID 43 (N): CA 53.276 53.276 52.467 0.810 RESID 43 (N): CB 38.831 38.831 40.004 -1.173 RESID 43 (N): H 7.843 7.843 7.764 0.079 RESID 44 (Y): N 117.998 117.998 122.197 -4.199 RESID 44 (Y): HA 4.347 4.347 4.489 -0.142 RESID 44 (Y): C 175.211 175.211 176.251 -1.040 RESID 44 (Y): CA 58.652 58.652 58.639 0.013 RESID 44 (Y): CB 37.603 37.603 38.255 -0.652 RESID 44 (Y): H 7.712 7.712 8.854 -1.142 RESID 45 (I): N 120.711 120.711 117.304 3.407 RESID 45 (I): HA 3.943 3.943 4.115 -0.172 RESID 45 (I): C 173.895 173.895 175.134 -1.239 RESID 45 (I): CA 61.254 61.254 60.247 1.007 RESID 45 (I): CB 38.574 38.574 35.624 2.950 RESID 45 (I): H 7.466 7.466 8.084 -0.618 RESID 46 (R): N 124.912 124.912 121.557 3.355 RESID 46 (R): HA 4.384 4.384 4.225 0.159 RESID 46 (R): C 174.759 174.759 175.580 -0.821 RESID 46 (R): CA 55.534 55.534 55.419 0.115 RESID 46 (R): CB 30.762 30.762 31.219 -0.457 RESID 46 (R): H 8.077 8.077 7.631 0.446 RESID 47 (I): N 125.326 125.326 121.182 4.144 RESID 47 (I): HA 4.024 4.024 4.006 0.018 RESID 47 (I): C 173.922 173.922 175.068 -1.146 RESID 47 (I): CA 60.862 60.862 60.736 0.126 RESID 47 (I): CB 37.726 37.726 37.675 0.051 RESID 47 (I): H 7.966 7.966 8.081 -0.115 RESID 48 (L): N 128.989 128.989 129.108 -0.119 RESID 48 (L): HA 4.864 4.864 4.920 -0.056 RESID 48 (L): C 174.217 174.217 174.191 0.026 RESID 48 (L): CA 51.715 51.715 50.927 0.788 RESID 48 (L): CB 43.523 43.523 46.245 -2.722 RESID 48 (L): H 8.765 8.765 8.988 -0.223 RESID 49 (P): HA 3.858 3.858 4.214 -0.356 RESID 49 (P): C 176.960 176.960 177.278 -0.318 RESID 49 (P): CA 63.941 63.941 64.439 -0.498 RESID 49 (P): CB 31.256 31.256 31.397 -0.141 RESID 50 (G): N 114.638 114.638 113.910 0.728 RESID 50 (G): C 174.448 174.448 174.592 -0.144 RESID 50 (G): CA 44.707 44.707 44.656 0.051 RESID 50 (G): H 9.317 9.317 9.042 0.275 RESID 51 (D): N 121.882 121.882 123.819 -1.937 RESID 51 (D): HA 4.533 4.533 4.486 0.047 RESID 51 (D): C 175.327 175.327 175.242 0.085 RESID 51 (D): CA 55.393 55.393 56.415 -1.022 RESID 51 (D): CB 41.197 41.197 41.617 -0.420 RESID 51 (D): H 8.099 8.099 8.164 -0.065 RESID 52 (K): N 121.338 121.338 122.164 -0.826 RESID 52 (K): HA 5.087 5.087 5.341 -0.254 RESID 52 (K): C 176.315 176.315 176.002 0.313 RESID 52 (K): CA 54.652 54.652 55.510 -0.858 RESID 52 (K): CB 32.597 32.597 33.895 -1.298 RESID 52 (K): H 8.410 8.410 8.187 0.223 RESID 53 (V): N 114.761 114.761 119.621 -4.860 RESID 53 (V): HA 5.250 5.250 4.968 0.282 RESID 53 (V): C 174.278 174.278 174.770 -0.492 RESID 53 (V): CA 57.980 57.980 58.977 -0.997 RESID 53 (V): CB 36.262 36.262 35.037 1.225 RESID 53 (V): H 8.693 8.693 9.070 -0.377 RESID 54 (T): N 117.231 117.231 120.017 -2.786 RESID 54 (T): HA 4.837 4.837 5.109 -0.272 RESID 54 (T): C 173.923 173.923 173.344 0.579 RESID 54 (T): CA 62.448 62.448 62.844 -0.396 RESID 54 (T): CB 69.891 69.891 69.538 0.353 RESID 54 (T): H 8.296 8.296 8.973 -0.677 RESID 55 (V): N 124.203 124.203 128.284 -4.081 RESID 55 (V): HA 4.832 4.832 5.015 -0.183 RESID 55 (V): C 174.106 174.106 173.870 0.236 RESID 55 (V): CA 59.551 59.551 59.317 0.234 RESID 55 (V): CB 34.576 34.576 34.612 -0.036 RESID 55 (V): H 9.331 9.331 9.314 0.017 RESID 56 (E): N 123.984 123.984 130.103 -6.119 RESID 56 (E): HA 5.220 5.220 4.970 0.250 RESID 56 (E): C 176.645 176.645 175.782 0.863 RESID 56 (E): CA 54.402 54.402 55.509 -1.107 RESID 56 (E): CB 32.700 32.700 30.799 1.901 RESID 56 (E): H 9.143 9.143 9.146 -0.003 RESID 57 (M): N 123.465 123.465 121.821 1.644 RESID 57 (M): HA 4.795 4.795 4.995 -0.200 RESID 57 (M): C 174.899 174.899 174.364 0.535 RESID 57 (M): CA 54.339 54.339 54.357 -0.018 RESID 57 (M): CB 36.252 36.252 36.522 -0.270 RESID 57 (M): H 9.173 9.173 9.082 0.091 RESID 58 (S): N 117.390 117.390 116.912 0.478 RESID 58 (S): HA 5.039 5.039 4.730 0.309 RESID 58 (S): C 174.693 174.693 175.133 -0.440 RESID 58 (S): CA 54.932 54.932 56.201 -1.269 RESID 58 (S): CB 64.587 64.587 63.248 1.339 RESID 58 (S): H 9.184 9.184 8.936 0.248 RESID 59 (P): HA 4.106 4.106 4.328 -0.222 RESID 59 (P): C 176.290 176.290 176.755 -0.465 RESID 59 (P): CA 63.853 63.853 64.927 -1.074 RESID 59 (P): CB 31.766 31.766 31.958 -0.192 RESID 60 (Y): N 113.938 113.938 117.137 -3.199 RESID 60 (Y): HA 4.489 4.489 4.669 -0.180 RESID 60 (Y): C 175.439 175.439 174.980 0.459 RESID 60 (Y): CA 57.342 57.342 57.589 -0.247 RESID 60 (Y): CB 38.293 38.293 39.036 -0.743 RESID 60 (Y): H 7.307 7.307 7.887 -0.580 RESID 61 (D): N 118.283 118.283 119.245 -0.962 RESID 61 (D): HA 4.767 4.767 4.593 0.174 RESID 61 (D): C 174.996 174.996 176.892 -1.896 RESID 61 (D): CA 53.842 53.842 54.191 -0.349 RESID 61 (D): CB 41.422 41.422 43.660 -2.238 RESID 61 (D): H 7.418 7.418 7.810 -0.392 RESID 62 (L): N 124.044 124.044 118.428 5.616 RESID 62 (L): HA 4.487 4.487 3.920 0.567 RESID 62 (L): C 177.109 177.109 176.305 0.804 RESID 62 (L): CA 55.230 55.230 55.736 -0.506 RESID 62 (L): CB 40.930 40.930 41.270 -0.340 RESID 62 (L): H 8.743 8.743 8.045 0.698 RESID 63 (T): N 107.624 107.624 111.563 -3.939 RESID 63 (T): HA 4.608 4.608 4.345 0.263 RESID 63 (T): C 174.873 174.873 173.680 1.193 RESID 63 (T): CA 62.686 62.686 62.078 0.608 RESID 63 (T): CB 70.393 70.393 70.473 -0.080 RESID 63 (T): H 8.415 8.415 8.764 -0.349 RESID 64 (R): N 120.138 120.138 121.175 -1.037 RESID 64 (R): HA 5.619 5.619 5.750 -0.131 RESID 64 (R): C 174.858 174.858 175.140 -0.282 RESID 64 (R): CA 54.218 54.218 53.779 0.439 RESID 64 (R): CB 34.526 34.526 34.174 0.352 RESID 64 (R): H 7.200 7.200 8.706 -1.506 RESID 65 (G): N 106.034 106.034 106.876 -0.842 RESID 65 (G): C 171.075 171.075 172.057 -0.982 RESID 65 (G): CA 45.353 45.353 45.301 0.052 RESID 65 (G): H 8.618 8.618 8.087 0.531 RESID 66 (R): N 118.635 118.635 119.623 -0.988 RESID 66 (R): HA 4.986 4.986 5.437 -0.451 RESID 66 (R): C 175.345 175.345 174.323 1.022 RESID 66 (R): CA 53.691 53.691 54.432 -0.741 RESID 66 (R): CB 33.411 33.411 34.735 -1.324 RESID 66 (R): H 8.621 8.621 8.652 -0.031 RESID 67 (I): N 125.220 125.220 128.249 -3.029 RESID 67 (I): HA 4.402 4.402 5.084 -0.682 RESID 67 (I): C 176.084 176.084 176.219 -0.135 RESID 67 (I): CA 62.299 62.299 60.190 2.109 RESID 67 (I): CB 39.359 39.359 39.036 0.323 RESID 67 (I): H 9.083 9.083 9.293 -0.210 RESID 68 (T): N 117.584 117.584 120.409 -2.825 RESID 68 (T): HA 4.435 4.435 4.536 -0.101 RESID 68 (T): C 174.406 174.406 174.327 0.079 RESID 68 (T): CA 61.164 61.164 62.093 -0.928 RESID 68 (T): CB 69.514 69.514 70.533 -1.019 RESID 68 (T): H 8.691 8.691 8.340 0.351 RESID 69 (Y): N 120.904 120.904 122.341 -1.437 RESID 69 (Y): HA 4.353 4.353 4.613 -0.260 RESID 69 (Y): C 172.657 172.657 173.253 -0.596 RESID 69 (Y): CA 58.734 58.734 57.777 0.957 RESID 69 (Y): CB 41.431 41.431 40.976 0.455 RESID 69 (Y): H 7.479 7.479 7.448 0.031 RESID 70 (R): N 125.781 125.781 125.484 0.297 RESID 70 (R): HA 4.691 4.691 4.602 0.089 RESID 70 (R): C 174.016 174.016 173.239 0.777 RESID 70 (R): CA 54.661 54.661 53.807 0.854 RESID 70 (R): CB 31.816 31.816 32.340 -0.524 RESID 70 (R): H 7.439 7.439 7.622 -0.183 RESID 71 (Y): N 124.942 124.942 122.629 2.313 RESID 71 (Y): HA 4.251 4.251 4.315 -0.064 RESID 71 (Y): C 175.278 175.278 174.772 0.506 RESID 71 (Y): CA 58.445 58.445 58.367 0.078 RESID 71 (Y): CB 38.803 38.803 38.916 -0.113 RESID 71 (Y): H 8.478 8.478 9.152 -0.674 N HA C CA CB H RESID 6 (V): -3.929 0.237 -0.219 0.320 0.973 -0.028 RESID 7 (I): 0.056 0.043 -0.256 0.771 3.117 0.495 RESID 8 (E): -3.130 -0.161 0.314 0.219 1.777 -0.278 RESID 9 (L): 1.605 -0.091 -1.054 0.670 1.351 -0.009 RESID 10 (E): 0.089 -0.588 -0.242 0.674 0.080 0.029 RESID 11 (G): -3.033 ----- -1.074 0.695 ----- 0.394 RESID 12 (T): -0.892 -0.141 0.701 -0.237 0.128 -0.291 RESID 13 (V): -0.402 -0.678 0.776 3.534 -1.310 0.560 RESID 14 (L): 4.004 -0.267 -0.417 0.583 1.025 1.322 RESID 15 (D): -6.805 -0.033 -0.465 -0.052 0.681 -0.113 RESID 16 (T): 2.797 -0.139 -0.798 -1.366 0.376 0.466 RESID 17 (L): -0.278 -0.065 -0.511 1.500 -0.045 0.115 RESID 18 (P): ----- 0.086 -0.533 -0.305 0.229 ----- RESID 19 (N): -3.654 -0.091 -0.578 0.761 -0.894 -0.150 RESID 20 (A): 1.753 0.278 -0.031 -0.042 -0.910 0.208 RESID 21 (M): -2.984 0.017 0.855 0.622 -0.805 -0.663 RESID 22 (F): -1.865 0.033 0.739 0.025 -0.672 -0.323 RESID 23 (K): -1.055 0.141 0.817 -0.142 0.577 -0.293 RESID 24 (V): 2.208 0.252 -0.968 -0.735 1.696 0.021 RESID 25 (E): 0.291 -0.282 0.464 0.419 -0.442 -0.111 RESID 26 (L): 0.588 0.631 0.994 -1.015 1.266 0.037 RESID 27 (E): -4.452 0.087 -1.514 -0.190 0.480 0.181 RESID 28 (N): -2.692 -0.074 0.202 -0.706 -1.127 -0.798 RESID 29 (G): 0.660 ----- 0.622 0.181 ----- -1.241 RESID 30 (H): -2.307 -0.125 -0.029 0.583 -1.375 -0.160 RESID 31 (E): -1.467 0.210 0.658 -0.061 0.887 -0.139 RESID 32 (I): 1.790 -0.241 0.532 0.018 1.119 -0.023 RESID 33 (L): -0.944 -0.097 0.313 0.350 0.832 -0.710 RESID 34 (A): -0.034 0.198 0.592 -0.178 0.012 0.348 RESID 35 (H): -2.818 -0.038 -0.492 -0.527 -0.448 -1.016 RESID 36 (V): -2.365 -0.227 -0.493 0.763 0.368 1.329 RESID 37 (S): 0.927 -0.056 -1.128 -0.667 -0.033 -0.189 RESID 38 (G): 13.017 ----- -0.953 -0.108 ----- -0.180 RESID 39 (K): -1.337 -0.122 -0.756 -1.124 0.412 0.632 RESID 40 (I): -1.873 0.218 -0.542 -2.346 -0.172 0.098 RESID 41 (R): 1.964 0.057 -0.511 -1.156 -0.373 -0.034 RESID 42 (M): 2.467 -0.102 -1.213 -1.842 -0.749 0.061 RESID 43 (N): -0.823 -0.167 -0.671 0.810 -1.173 0.079 RESID 44 (Y): -4.199 -0.142 -1.040 0.013 -0.652 -1.142 RESID 45 (I): 3.407 -0.172 -1.239 1.007 2.950 -0.618 RESID 46 (R): 3.355 0.159 -0.821 0.115 -0.457 0.446 RESID 47 (I): 4.144 0.018 -1.146 0.126 0.051 -0.115 RESID 48 (L): -0.119 -0.056 0.026 0.788 -2.722 -0.223 RESID 49 (P): ----- -0.356 -0.318 -0.498 -0.141 ----- RESID 50 (G): 0.728 ----- -0.144 0.051 ----- 0.275 RESID 51 (D): -1.937 0.047 0.085 -1.022 -0.420 -0.065 RESID 52 (K): -0.826 -0.254 0.313 -0.858 -1.298 0.223 RESID 53 (V): -4.860 0.282 -0.492 -0.997 1.225 -0.377 RESID 54 (T): -2.786 -0.272 0.579 -0.396 0.353 -0.677 RESID 55 (V): -4.081 -0.183 0.236 0.234 -0.036 0.017 RESID 56 (E): -6.119 0.250 0.863 -1.107 1.901 -0.003 RESID 57 (M): 1.644 -0.200 0.535 -0.018 -0.270 0.091 RESID 58 (S): 0.478 0.309 -0.440 -1.269 1.339 0.248 RESID 59 (P): ----- -0.222 -0.465 -1.074 -0.192 ----- RESID 60 (Y): -3.199 -0.180 0.459 -0.247 -0.743 -0.580 RESID 61 (D): -0.962 0.174 -1.896 -0.349 -2.238 -0.392 RESID 62 (L): 5.616 0.567 0.804 -0.506 -0.340 0.698 RESID 63 (T): -3.939 0.263 1.193 0.608 -0.080 -0.349 RESID 64 (R): -1.037 -0.131 -0.282 0.439 0.352 -1.506 RESID 65 (G): -0.842 ----- -0.982 0.052 ----- 0.531 RESID 66 (R): -0.988 -0.451 1.022 -0.741 -1.324 -0.031 RESID 67 (I): -3.029 -0.682 -0.135 2.109 0.323 -0.210 RESID 68 (T): -2.825 -0.101 0.079 -0.928 -1.019 0.351 RESID 69 (Y): -1.437 -0.260 -0.596 0.957 0.455 0.031 RESID 70 (R): 0.297 0.089 0.777 0.854 -0.524 -0.183 RESID 71 (Y): 2.313 -0.064 0.506 0.078 -0.113 -0.674 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 64 Average Difference: 0.523 +/- 3.108 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 72 Average Difference: -0.020 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.726 ppm Count: 67 Average Difference: 0.141 +/- 0.718 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 67 Average Difference: 0.020 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 62 Average Difference: -0.054 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 64 Average Difference: 0.068 +/- 0.513 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 121.086 0.550 RESID 5 (D): HA 4.581 4.581 4.584 -0.003 RESID 5 (D): C 175.317 175.317 175.480 -0.163 RESID 5 (D): CA 54.687 54.687 56.377 -1.690 RESID 5 (D): CB 41.260 41.260 41.574 -0.314 RESID 5 (D): H 8.370 8.370 8.104 0.266 RESID 6 (V): N 116.054 116.054 116.715 -0.661 RESID 6 (V): HA 4.555 4.555 4.337 0.218 RESID 6 (V): C 174.969 174.969 174.133 0.836 RESID 6 (V): CA 60.949 60.949 60.589 0.360 RESID 6 (V): CB 35.032 35.032 35.144 -0.112 RESID 6 (V): H 7.702 7.702 7.610 0.092 RESID 7 (I): N 123.240 123.240 124.629 -1.389 RESID 7 (I): HA 4.382 4.382 4.428 -0.046 RESID 7 (I): C 174.177 174.177 174.814 -0.637 RESID 7 (I): CA 60.100 60.100 58.730 1.370 RESID 7 (I): CB 40.712 40.712 38.935 1.777 RESID 7 (I): H 8.748 8.748 9.264 -0.516 RESID 8 (E): N 124.266 124.266 126.391 -2.125 RESID 8 (E): HA 5.350 5.350 4.944 0.406 RESID 8 (E): C 175.592 175.592 175.536 0.056 RESID 8 (E): CA 54.724 54.724 55.876 -1.151 RESID 8 (E): CB 33.510 33.510 30.285 3.225 RESID 8 (E): H 8.236 8.236 8.715 -0.479 RESID 9 (L): N 125.462 125.462 125.270 0.192 RESID 9 (L): HA 4.777 4.777 4.760 0.017 RESID 9 (L): C 174.654 174.654 175.252 -0.598 RESID 9 (L): CA 53.872 53.872 53.589 0.283 RESID 9 (L): CB 47.173 47.173 46.476 0.697 RESID 9 (L): H 8.947 8.947 9.318 -0.371 RESID 10 (E): N 119.884 119.884 119.624 0.260 RESID 10 (E): HA 5.176 5.176 5.292 -0.116 RESID 10 (E): C 176.424 176.424 175.637 0.787 RESID 10 (E): CA 55.272 55.272 55.056 0.216 RESID 10 (E): CB 31.815 31.815 33.273 -1.458 RESID 10 (E): H 8.697 8.697 9.336 -0.639 RESID 11 (G): N 107.302 107.302 110.958 -3.656 RESID 11 (G): C 171.493 171.493 172.764 -1.271 RESID 11 (G): CA 45.682 45.682 43.834 1.848 RESID 11 (G): H 8.896 8.896 8.815 0.081 RESID 12 (T): N 115.723 115.723 116.867 -1.144 RESID 12 (T): HA 5.057 5.057 5.197 -0.140 RESID 12 (T): C 174.347 174.347 173.668 0.679 RESID 12 (T): CA 61.226 61.226 61.830 -0.603 RESID 12 (T): CB 71.245 71.245 70.853 0.392 RESID 12 (T): H 8.551 8.551 9.001 -0.450 RESID 13 (V): N 127.141 127.141 127.032 0.109 RESID 13 (V): HA 3.800 3.800 4.241 -0.441 RESID 13 (V): C 175.760 175.760 174.280 1.480 RESID 13 (V): CA 64.518 64.518 60.921 3.597 RESID 13 (V): CB 31.555 31.555 32.760 -1.205 RESID 13 (V): H 9.135 9.135 8.883 0.252 RESID 14 (L): N 129.942 129.942 129.221 0.721 RESID 14 (L): HA 4.550 4.550 4.518 0.032 RESID 14 (L): C 176.277 176.277 177.062 -0.785 RESID 14 (L): CA 55.675 55.675 55.674 0.001 RESID 14 (L): CB 44.004 44.004 42.992 1.012 RESID 14 (L): H 9.536 9.536 8.369 1.167 RESID 15 (D): N 113.621 113.621 118.486 -4.865 RESID 15 (D): HA 4.978 4.978 5.009 -0.031 RESID 15 (D): C 174.864 174.864 174.735 0.129 RESID 15 (D): CA 53.317 53.317 53.353 -0.036 RESID 15 (D): CB 44.770 44.770 44.267 0.503 RESID 15 (D): H 7.609 7.609 7.844 -0.235 RESID 16 (T): N 115.901 115.901 112.851 3.050 RESID 16 (T): HA 4.298 4.298 4.599 -0.301 RESID 16 (T): C 172.704 172.704 173.923 -1.219 RESID 16 (T): CA 60.251 60.251 61.586 -1.335 RESID 16 (T): CB 69.494 69.494 69.624 -0.130 RESID 16 (T): H 8.841 8.841 8.287 0.554 RESID 17 (L): N 125.747 125.747 125.442 0.305 RESID 17 (L): HA 4.683 4.683 4.783 -0.100 RESID 17 (L): C 174.509 174.509 175.035 -0.526 RESID 17 (L): CA 52.794 52.794 51.216 1.578 RESID 17 (L): CB 42.581 42.581 42.780 -0.199 RESID 17 (L): H 7.913 7.913 7.726 0.187 RESID 18 (P): HA 4.324 4.324 4.334 -0.010 RESID 18 (P): C 175.973 175.973 176.228 -0.255 RESID 18 (P): CA 63.149 63.149 63.090 0.059 RESID 18 (P): CB 32.228 32.228 32.030 0.198 RESID 19 (N): N 115.147 115.147 117.255 -2.108 RESID 19 (N): HA 4.231 4.231 4.355 -0.124 RESID 19 (N): C 174.180 174.180 174.784 -0.604 RESID 19 (N): CA 54.099 54.099 53.604 0.495 RESID 19 (N): CB 36.910 36.910 36.658 0.252 RESID 19 (N): H 8.598 8.598 8.801 -0.203 RESID 20 (A): N 116.191 116.191 113.098 3.093 RESID 20 (A): HA 3.801 3.801 3.652 0.149 RESID 20 (A): C 174.990 174.990 175.633 -0.643 RESID 20 (A): CA 52.956 52.956 53.142 -0.186 RESID 20 (A): CB 16.543 16.543 18.021 -1.478 RESID 20 (A): H 8.335 8.335 8.365 -0.030 RESID 21 (M): N 113.560 113.560 116.727 -3.167 RESID 21 (M): HA 5.124 5.124 5.290 -0.166 RESID 21 (M): C 175.205 175.205 174.547 0.658 RESID 21 (M): CA 54.597 54.597 54.340 0.257 RESID 21 (M): CB 35.150 35.150 35.388 -0.238 RESID 21 (M): H 6.302 6.302 7.078 -0.776 RESID 22 (F): N 117.199 117.199 119.894 -2.695 RESID 22 (F): HA 4.918 4.918 4.762 0.156 RESID 22 (F): C 174.697 174.697 173.891 0.806 RESID 22 (F): CA 57.132 57.132 57.018 0.114 RESID 22 (F): CB 43.134 43.134 43.626 -0.492 RESID 22 (F): H 9.007 9.007 9.272 -0.265 RESID 23 (K): N 122.934 122.934 124.844 -1.910 RESID 23 (K): HA 5.117 5.117 4.947 0.171 RESID 23 (K): C 175.853 175.853 174.677 1.176 RESID 23 (K): CA 55.596 55.596 55.037 0.559 RESID 23 (K): CB 34.022 34.022 32.749 1.273 RESID 23 (K): H 8.340 8.340 8.657 -0.317 RESID 24 (V): N 128.487 128.487 126.573 1.914 RESID 24 (V): HA 4.641 4.641 4.533 0.108 RESID 24 (V): C 173.199 173.199 174.055 -0.856 RESID 24 (V): CA 60.705 60.705 60.735 -0.030 RESID 24 (V): CB 35.609 35.609 35.498 0.111 RESID 24 (V): H 9.123 9.123 8.954 0.169 RESID 25 (E): N 127.440 127.440 123.480 3.960 RESID 25 (E): HA 4.713 4.713 5.294 -0.581 RESID 25 (E): C 176.358 176.358 176.336 0.022 RESID 25 (E): CA 54.907 54.907 54.280 0.627 RESID 25 (E): CB 31.639 31.639 31.924 -0.285 RESID 25 (E): H 9.017 9.017 8.809 0.208 RESID 26 (L): N 128.629 128.629 124.368 4.261 RESID 26 (L): HA 4.804 4.804 4.310 0.494 RESID 26 (L): C 179.339 179.339 178.688 0.651 RESID 26 (L): CA 54.822 54.822 55.533 -0.712 RESID 26 (L): CB 43.568 43.568 42.303 1.265 RESID 26 (L): H 9.101 9.101 8.981 0.120 RESID 27 (E): N 119.613 119.613 120.978 -1.365 RESID 27 (E): HA 4.162 4.162 4.039 0.123 RESID 27 (E): C 175.724 175.724 176.943 -1.219 RESID 27 (E): CA 58.389 58.389 59.007 -0.618 RESID 27 (E): CB 29.682 29.682 28.936 0.746 RESID 27 (E): H 8.794 8.794 8.882 -0.088 RESID 28 (N): N 114.625 114.625 118.141 -3.516 RESID 28 (N): HA 4.611 4.611 4.645 -0.034 RESID 28 (N): C 176.299 176.299 175.878 0.421 RESID 28 (N): CA 52.481 52.481 53.240 -0.759 RESID 28 (N): CB 37.706 37.706 38.545 -0.839 RESID 28 (N): H 7.183 7.183 7.834 -0.651 RESID 29 (G): N 107.903 107.903 107.302 0.601 RESID 29 (G): C 174.243 174.243 173.430 0.813 RESID 29 (G): CA 45.307 45.307 45.430 -0.123 RESID 29 (G): H 6.899 6.899 7.820 -0.921 RESID 30 (H): N 118.953 118.953 118.858 0.095 RESID 30 (H): HA 4.664 4.664 4.795 -0.131 RESID 30 (H): C 173.476 173.476 173.804 -0.328 RESID 30 (H): CA 55.947 55.947 54.587 1.360 RESID 30 (H): CB 30.161 30.161 31.681 -1.520 RESID 30 (H): H 7.739 7.739 8.078 -0.339 RESID 31 (E): N 123.512 123.512 122.423 1.089 RESID 31 (E): HA 5.241 5.241 4.912 0.329 RESID 31 (E): C 176.181 176.181 174.918 1.263 RESID 31 (E): CA 55.088 55.088 55.061 0.027 RESID 31 (E): CB 31.883 31.883 30.098 1.785 RESID 31 (E): H 8.495 8.495 7.994 0.501 RESID 32 (I): N 117.654 117.654 116.285 1.369 RESID 32 (I): HA 4.714 4.714 4.898 -0.184 RESID 32 (I): C 174.438 174.438 173.897 0.541 RESID 32 (I): CA 59.190 59.190 59.566 -0.377 RESID 32 (I): CB 43.234 43.234 41.977 1.257 RESID 32 (I): H 9.005 9.005 8.917 0.088 RESID 33 (L): N 122.166 122.166 123.797 -1.631 RESID 33 (L): HA 5.217 5.217 5.164 0.053 RESID 33 (L): C 176.190 176.190 176.664 -0.474 RESID 33 (L): CA 53.843 53.843 53.611 0.232 RESID 33 (L): CB 43.758 43.758 42.864 0.894 RESID 33 (L): H 7.713 7.713 8.497 -0.784 RESID 34 (A): N 125.096 125.096 127.404 -2.308 RESID 34 (A): HA 5.492 5.492 5.501 -0.009 RESID 34 (A): C 175.700 175.700 175.468 0.232 RESID 34 (A): CA 50.257 50.257 49.885 0.372 RESID 34 (A): CB 23.151 23.151 23.160 -0.010 RESID 34 (A): H 9.442 9.442 9.455 -0.013 RESID 35 (H): N 117.670 117.670 120.057 -2.387 RESID 35 (H): HA 5.508 5.508 5.701 -0.193 RESID 35 (H): C 174.787 174.787 174.968 -0.181 RESID 35 (H): CA 54.429 54.429 55.102 -0.673 RESID 35 (H): CB 33.178 33.178 33.887 -0.709 RESID 35 (H): H 7.751 7.751 8.731 -0.980 RESID 36 (V): N 119.236 119.236 122.845 -3.609 RESID 36 (V): HA 4.402 4.402 4.572 -0.170 RESID 36 (V): C 175.551 175.551 175.730 -0.179 RESID 36 (V): CA 62.333 62.333 61.087 1.246 RESID 36 (V): CB 33.389 33.389 33.075 0.314 RESID 36 (V): H 9.217 9.217 7.941 1.276 RESID 37 (S): N 119.884 119.884 119.514 0.370 RESID 37 (S): HA 4.425 4.425 4.418 0.007 RESID 37 (S): C 175.003 175.003 176.148 -1.145 RESID 37 (S): CA 57.971 57.971 58.401 -0.430 RESID 37 (S): CB 64.761 64.761 64.611 0.151 RESID 37 (S): H 8.375 8.375 8.517 -0.142 RESID 38 (G): N 122.166 122.166 108.800 13.366 RESID 38 (G): C 175.253 175.253 176.320 -1.067 RESID 38 (G): CA 46.755 46.755 46.844 -0.089 RESID 38 (G): H 8.822 8.822 8.972 -0.150 RESID 39 (K): N 120.070 120.070 121.744 -1.674 RESID 39 (K): HA 4.057 4.057 4.207 -0.150 RESID 39 (K): C 177.734 177.734 178.027 -0.293 RESID 39 (K): CA 58.036 58.036 58.274 -0.238 RESID 39 (K): CB 32.988 32.988 32.306 0.682 RESID 39 (K): H 8.135 8.135 7.469 0.666 RESID 40 (I): N 117.925 117.925 119.326 -1.401 RESID 40 (I): HA 4.030 4.030 3.853 0.177 RESID 40 (I): C 176.736 176.736 178.754 -2.018 RESID 40 (I): CA 61.757 61.757 64.489 -2.732 RESID 40 (I): CB 37.802 37.802 38.189 -0.387 RESID 40 (I): H 7.416 7.416 7.463 -0.047 RESID 41 (R): N 122.141 122.141 120.702 1.439 RESID 41 (R): HA 4.106 4.106 4.081 0.025 RESID 41 (R): C 177.543 177.543 177.743 -0.200 RESID 41 (R): CA 58.036 58.036 58.581 -0.545 RESID 41 (R): CB 30.110 30.110 29.906 0.204 RESID 41 (R): H 7.912 7.912 8.025 -0.113 RESID 42 (M): N 118.223 118.223 116.683 1.540 RESID 42 (M): HA 4.281 4.281 4.309 -0.028 RESID 42 (M): C 175.862 175.862 176.196 -0.334 RESID 42 (M): CA 56.299 56.299 57.066 -0.767 RESID 42 (M): CB 32.465 32.465 32.881 -0.416 RESID 42 (M): H 8.090 8.090 7.899 0.191 RESID 43 (N): N 117.020 117.020 116.821 0.199 RESID 43 (N): HA 4.622 4.622 4.761 -0.139 RESID 43 (N): C 174.616 174.616 174.216 0.400 RESID 43 (N): CA 53.276 53.276 51.785 1.491 RESID 43 (N): CB 38.831 38.831 40.450 -1.619 RESID 43 (N): H 7.843 7.843 7.306 0.537 RESID 44 (Y): N 117.998 117.998 119.173 -1.175 RESID 44 (Y): HA 4.347 4.347 4.546 -0.199 RESID 44 (Y): C 175.211 175.211 175.367 -0.156 RESID 44 (Y): CA 58.652 58.652 58.544 0.108 RESID 44 (Y): CB 37.603 37.603 36.142 1.461 RESID 44 (Y): H 7.712 7.712 8.719 -1.007 RESID 45 (I): N 120.711 120.711 120.819 -0.108 RESID 45 (I): HA 3.943 3.943 4.526 -0.583 RESID 45 (I): C 173.895 173.895 175.894 -1.999 RESID 45 (I): CA 61.254 61.254 59.331 1.923 RESID 45 (I): CB 38.574 38.574 38.928 -0.354 RESID 45 (I): H 7.466 7.466 7.755 -0.289 RESID 46 (R): N 124.912 124.912 123.748 1.164 RESID 46 (R): HA 4.384 4.384 4.635 -0.251 RESID 46 (R): C 174.759 174.759 174.838 -0.079 RESID 46 (R): CA 55.534 55.534 55.569 -0.035 RESID 46 (R): CB 30.762 30.762 30.877 -0.115 RESID 46 (R): H 8.077 8.077 8.409 -0.332 RESID 47 (I): N 125.326 125.326 123.074 2.252 RESID 47 (I): HA 4.024 4.024 4.199 -0.175 RESID 47 (I): C 173.922 173.922 175.292 -1.370 RESID 47 (I): CA 60.862 60.862 59.249 1.613 RESID 47 (I): CB 37.726 37.726 38.543 -0.817 RESID 47 (I): H 7.966 7.966 8.454 -0.488 RESID 48 (L): N 128.989 128.989 129.785 -0.796 RESID 48 (L): HA 4.864 4.864 4.929 -0.065 RESID 48 (L): C 174.217 174.217 174.360 -0.143 RESID 48 (L): CA 51.715 51.715 51.262 0.453 RESID 48 (L): CB 43.523 43.523 44.837 -1.314 RESID 48 (L): H 8.765 8.765 8.095 0.670 RESID 49 (P): HA 3.858 3.858 4.404 -0.546 RESID 49 (P): C 176.960 176.960 177.235 -0.275 RESID 49 (P): CA 63.941 63.941 64.166 -0.225 RESID 49 (P): CB 31.256 31.256 31.496 -0.240 RESID 50 (G): N 114.638 114.638 113.761 0.877 RESID 50 (G): C 174.448 174.448 174.277 0.171 RESID 50 (G): CA 44.707 44.707 44.759 -0.052 RESID 50 (G): H 9.317 9.317 9.150 0.167 RESID 51 (D): N 121.882 121.882 121.217 0.665 RESID 51 (D): HA 4.533 4.533 4.698 -0.165 RESID 51 (D): C 175.327 175.327 174.507 0.820 RESID 51 (D): CA 55.393 55.393 53.772 1.621 RESID 51 (D): CB 41.197 41.197 42.719 -1.522 RESID 51 (D): H 8.099 8.099 7.964 0.135 RESID 52 (K): N 121.338 121.338 121.075 0.263 RESID 52 (K): HA 5.087 5.087 5.071 0.016 RESID 52 (K): C 176.315 176.315 175.114 1.201 RESID 52 (K): CA 54.652 54.652 55.000 -0.348 RESID 52 (K): CB 32.597 32.597 34.397 -1.800 RESID 52 (K): H 8.410 8.410 8.205 0.205 RESID 53 (V): N 114.761 114.761 121.525 -6.764 RESID 53 (V): HA 5.250 5.250 4.472 0.778 RESID 53 (V): C 174.278 174.278 174.135 0.143 RESID 53 (V): CA 57.980 57.980 59.562 -1.582 RESID 53 (V): CB 36.262 36.262 34.993 1.269 RESID 53 (V): H 8.693 8.693 9.081 -0.388 RESID 54 (T): N 117.231 117.231 119.412 -2.181 RESID 54 (T): HA 4.837 4.837 4.815 0.022 RESID 54 (T): C 173.923 173.923 173.376 0.547 RESID 54 (T): CA 62.448 62.448 62.784 -0.336 RESID 54 (T): CB 69.891 69.891 68.706 1.185 RESID 54 (T): H 8.296 8.296 8.766 -0.470 RESID 55 (V): N 124.203 124.203 127.513 -3.310 RESID 55 (V): HA 4.832 4.832 4.958 -0.126 RESID 55 (V): C 174.106 174.106 173.623 0.483 RESID 55 (V): CA 59.551 59.551 59.094 0.457 RESID 55 (V): CB 34.576 34.576 34.831 -0.255 RESID 55 (V): H 9.331 9.331 9.304 0.027 RESID 56 (E): N 123.984 123.984 127.779 -3.795 RESID 56 (E): HA 5.220 5.220 5.504 -0.284 RESID 56 (E): C 176.645 176.645 175.484 1.161 RESID 56 (E): CA 54.402 54.402 54.272 0.130 RESID 56 (E): CB 32.700 32.700 31.567 1.133 RESID 56 (E): H 9.143 9.143 8.997 0.146 RESID 57 (M): N 123.465 123.465 119.366 4.099 RESID 57 (M): HA 4.795 4.795 5.008 -0.213 RESID 57 (M): C 174.899 174.899 174.416 0.483 RESID 57 (M): CA 54.339 54.339 54.318 0.021 RESID 57 (M): CB 36.252 36.252 37.640 -1.388 RESID 57 (M): H 9.173 9.173 9.283 -0.110 RESID 58 (S): N 117.390 117.390 116.720 0.670 RESID 58 (S): HA 5.039 5.039 4.963 0.076 RESID 58 (S): C 174.693 174.693 174.741 -0.048 RESID 58 (S): CA 54.932 54.932 56.600 -1.668 RESID 58 (S): CB 64.587 64.587 62.910 1.677 RESID 58 (S): H 9.184 9.184 9.245 -0.061 RESID 59 (P): HA 4.106 4.106 4.397 -0.291 RESID 59 (P): C 176.290 176.290 176.599 -0.309 RESID 59 (P): CA 63.853 63.853 65.271 -1.418 RESID 59 (P): CB 31.766 31.766 31.499 0.267 RESID 60 (Y): N 113.938 113.938 116.488 -2.550 RESID 60 (Y): HA 4.489 4.489 4.506 -0.017 RESID 60 (Y): C 175.439 175.439 175.603 -0.164 RESID 60 (Y): CA 57.342 57.342 58.242 -0.900 RESID 60 (Y): CB 38.293 38.293 39.241 -0.948 RESID 60 (Y): H 7.307 7.307 7.980 -0.673 RESID 61 (D): N 118.283 118.283 119.301 -1.018 RESID 61 (D): HA 4.767 4.767 4.461 0.306 RESID 61 (D): C 174.996 174.996 176.645 -1.649 RESID 61 (D): CA 53.842 53.842 54.537 -0.695 RESID 61 (D): CB 41.422 41.422 42.045 -0.623 RESID 61 (D): H 7.418 7.418 7.823 -0.405 RESID 62 (L): N 124.044 124.044 117.108 6.936 RESID 62 (L): HA 4.487 4.487 3.984 0.503 RESID 62 (L): C 177.109 177.109 176.235 0.874 RESID 62 (L): CA 55.230 55.230 55.766 -0.536 RESID 62 (L): CB 40.930 40.930 39.670 1.260 RESID 62 (L): H 8.743 8.743 8.446 0.297 RESID 63 (T): N 107.624 107.624 113.691 -6.067 RESID 63 (T): HA 4.608 4.608 4.691 -0.083 RESID 63 (T): C 174.873 174.873 173.188 1.685 RESID 63 (T): CA 62.686 62.686 62.908 -0.222 RESID 63 (T): CB 70.393 70.393 70.714 -0.321 RESID 63 (T): H 8.415 8.415 8.944 -0.529 RESID 64 (R): N 120.138 120.138 123.370 -3.232 RESID 64 (R): HA 5.619 5.619 5.347 0.272 RESID 64 (R): C 174.858 174.858 174.385 0.473 RESID 64 (R): CA 54.218 54.218 53.939 0.279 RESID 64 (R): CB 34.526 34.526 33.277 1.249 RESID 64 (R): H 7.200 7.200 8.880 -1.680 RESID 65 (G): N 106.034 106.034 110.668 -4.634 RESID 65 (G): C 171.075 171.075 172.074 -0.999 RESID 65 (G): CA 45.353 45.353 44.777 0.576 RESID 65 (G): H 8.618 8.618 8.256 0.362 RESID 66 (R): N 118.635 118.635 120.079 -1.444 RESID 66 (R): HA 4.986 4.986 5.502 -0.516 RESID 66 (R): C 175.345 175.345 174.402 0.943 RESID 66 (R): CA 53.691 53.691 53.614 0.077 RESID 66 (R): CB 33.411 33.411 34.551 -1.140 RESID 66 (R): H 8.621 8.621 8.449 0.172 RESID 67 (I): N 125.220 125.220 128.031 -2.811 RESID 67 (I): HA 4.402 4.402 4.917 -0.515 RESID 67 (I): C 176.084 176.084 176.437 -0.353 RESID 67 (I): CA 62.299 62.299 60.213 2.086 RESID 67 (I): CB 39.359 39.359 39.019 0.340 RESID 67 (I): H 9.083 9.083 9.079 0.004 RESID 68 (T): N 117.584 117.584 123.449 -5.865 RESID 68 (T): HA 4.435 4.435 4.489 -0.054 RESID 68 (T): C 174.406 174.406 174.452 -0.046 RESID 68 (T): CA 61.164 61.164 62.897 -1.733 RESID 68 (T): CB 69.514 69.514 69.945 -0.432 RESID 68 (T): H 8.691 8.691 8.497 0.194 RESID 69 (Y): N 120.904 120.904 121.487 -0.583 RESID 69 (Y): HA 4.353 4.353 4.700 -0.347 RESID 69 (Y): C 172.657 172.657 173.256 -0.599 RESID 69 (Y): CA 58.734 58.734 57.441 1.293 RESID 69 (Y): CB 41.431 41.431 41.818 -0.387 RESID 69 (Y): H 7.479 7.479 7.439 0.041 RESID 70 (R): N 125.781 125.781 125.162 0.619 RESID 70 (R): HA 4.691 4.691 4.316 0.375 RESID 70 (R): C 174.016 174.016 173.615 0.401 RESID 70 (R): CA 54.661 54.661 54.969 -0.308 RESID 70 (R): CB 31.816 31.816 31.014 0.802 RESID 70 (R): H 7.439 7.439 8.047 -0.608 RESID 71 (Y): N 124.942 124.942 128.694 -3.752 RESID 71 (Y): HA 4.251 4.251 4.425 -0.174 RESID 71 (Y): C 175.278 175.278 173.250 2.028 RESID 71 (Y): CA 58.445 58.445 56.735 1.710 RESID 71 (Y): CB 38.803 38.803 40.691 -1.888 RESID 71 (Y): H 8.478 8.478 8.084 0.394 N HA C CA CB H RESID 6 (V): -0.661 0.218 0.836 0.360 -0.112 0.092 RESID 7 (I): -1.389 -0.046 -0.637 1.370 1.777 -0.516 RESID 8 (E): -2.125 0.406 0.056 -1.151 3.225 -0.479 RESID 9 (L): 0.192 0.017 -0.598 0.283 0.697 -0.371 RESID 10 (E): 0.260 -0.116 0.787 0.216 -1.458 -0.639 RESID 11 (G): -3.656 ----- -1.271 1.848 ----- 0.081 RESID 12 (T): -1.144 -0.140 0.679 -0.603 0.392 -0.450 RESID 13 (V): 0.109 -0.441 1.480 3.597 -1.205 0.252 RESID 14 (L): 0.721 0.032 -0.785 0.001 1.012 1.167 RESID 15 (D): -4.865 -0.031 0.129 -0.036 0.503 -0.235 RESID 16 (T): 3.050 -0.301 -1.219 -1.335 -0.130 0.554 RESID 17 (L): 0.305 -0.100 -0.526 1.578 -0.199 0.187 RESID 18 (P): ----- -0.010 -0.255 0.059 0.198 ----- RESID 19 (N): -2.108 -0.124 -0.604 0.495 0.252 -0.203 RESID 20 (A): 3.093 0.149 -0.643 -0.186 -1.478 -0.030 RESID 21 (M): -3.167 -0.166 0.658 0.257 -0.238 -0.776 RESID 22 (F): -2.695 0.156 0.806 0.114 -0.492 -0.265 RESID 23 (K): -1.910 0.171 1.176 0.559 1.273 -0.317 RESID 24 (V): 1.914 0.108 -0.856 -0.030 0.111 0.169 RESID 25 (E): 3.960 -0.581 0.022 0.627 -0.285 0.208 RESID 26 (L): 4.261 0.494 0.651 -0.712 1.265 0.120 RESID 27 (E): -1.365 0.123 -1.219 -0.618 0.746 -0.088 RESID 28 (N): -3.516 -0.034 0.421 -0.759 -0.839 -0.651 RESID 29 (G): 0.601 ----- 0.813 -0.123 ----- -0.921 RESID 30 (H): 0.095 -0.131 -0.328 1.360 -1.520 -0.339 RESID 31 (E): 1.089 0.329 1.263 0.027 1.785 0.501 RESID 32 (I): 1.369 -0.184 0.541 -0.377 1.257 0.088 RESID 33 (L): -1.631 0.053 -0.474 0.232 0.894 -0.784 RESID 34 (A): -2.308 -0.009 0.232 0.372 -0.010 -0.013 RESID 35 (H): -2.387 -0.193 -0.181 -0.673 -0.709 -0.980 RESID 36 (V): -3.609 -0.170 -0.179 1.246 0.314 1.276 RESID 37 (S): 0.370 0.007 -1.145 -0.430 0.151 -0.142 RESID 38 (G): 13.366 ----- -1.067 -0.089 ----- -0.150 RESID 39 (K): -1.674 -0.150 -0.293 -0.238 0.682 0.666 RESID 40 (I): -1.401 0.177 -2.018 -2.732 -0.387 -0.047 RESID 41 (R): 1.439 0.025 -0.200 -0.545 0.204 -0.113 RESID 42 (M): 1.540 -0.028 -0.334 -0.767 -0.416 0.191 RESID 43 (N): 0.199 -0.139 0.400 1.491 -1.619 0.537 RESID 44 (Y): -1.175 -0.199 -0.156 0.108 1.461 -1.007 RESID 45 (I): -0.108 -0.583 -1.999 1.923 -0.354 -0.289 RESID 46 (R): 1.164 -0.251 -0.079 -0.035 -0.115 -0.332 RESID 47 (I): 2.252 -0.175 -1.370 1.613 -0.817 -0.488 RESID 48 (L): -0.796 -0.065 -0.143 0.453 -1.314 0.670 RESID 49 (P): ----- -0.546 -0.275 -0.225 -0.240 ----- RESID 50 (G): 0.877 ----- 0.171 -0.052 ----- 0.167 RESID 51 (D): 0.665 -0.165 0.820 1.621 -1.522 0.135 RESID 52 (K): 0.263 0.016 1.201 -0.348 -1.800 0.205 RESID 53 (V): -6.764 0.778 0.143 -1.582 1.269 -0.388 RESID 54 (T): -2.181 0.022 0.547 -0.336 1.185 -0.470 RESID 55 (V): -3.310 -0.126 0.483 0.457 -0.255 0.027 RESID 56 (E): -3.795 -0.284 1.161 0.130 1.133 0.146 RESID 57 (M): 4.099 -0.213 0.483 0.021 -1.388 -0.110 RESID 58 (S): 0.670 0.076 -0.048 -1.668 1.677 -0.061 RESID 59 (P): ----- -0.291 -0.309 -1.418 0.267 ----- RESID 60 (Y): -2.550 -0.017 -0.164 -0.900 -0.948 -0.673 RESID 61 (D): -1.018 0.306 -1.649 -0.695 -0.623 -0.405 RESID 62 (L): 6.936 0.503 0.874 -0.536 1.260 0.297 RESID 63 (T): -6.067 -0.083 1.685 -0.222 -0.321 -0.529 RESID 64 (R): -3.232 0.272 0.473 0.279 1.249 -1.680 RESID 65 (G): -4.634 ----- -0.999 0.576 ----- 0.362 RESID 66 (R): -1.444 -0.516 0.943 0.077 -1.140 0.172 RESID 67 (I): -2.811 -0.515 -0.353 2.086 0.340 0.004 RESID 68 (T): -5.865 -0.054 -0.046 -1.733 -0.432 0.194 RESID 69 (Y): -0.583 -0.347 -0.599 1.293 -0.387 0.041 RESID 70 (R): 0.619 0.375 0.401 -0.308 0.802 -0.608 RESID 71 (Y): -3.752 -0.174 2.028 1.710 -1.888 0.394 DATA CS_STAT_INFO N RMS: 3.179 ppm Count: 64 Average Difference: 0.557 +/- 3.155 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 72 Average Difference: -0.012 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 67 Average Difference: 0.012 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 67 Average Difference: -0.079 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 62 Average Difference: -0.039 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 64 Average Difference: 0.100 +/- 0.504 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 114.156 7.480 RESID 5 (D): HA 4.581 4.581 4.338 0.243 RESID 5 (D): C 175.317 175.317 174.733 0.584 RESID 5 (D): CA 54.687 54.687 55.443 -0.756 RESID 5 (D): CB 41.260 41.260 39.664 1.595 RESID 5 (D): H 8.370 8.370 8.363 0.007 RESID 6 (V): N 116.054 116.054 116.205 -0.151 RESID 6 (V): HA 4.555 4.555 4.188 0.367 RESID 6 (V): C 174.969 174.969 174.650 0.319 RESID 6 (V): CA 60.949 60.949 60.897 0.052 RESID 6 (V): CB 35.032 35.032 34.095 0.937 RESID 6 (V): H 7.702 7.702 7.183 0.519 RESID 7 (I): N 123.240 123.240 122.563 0.677 RESID 7 (I): HA 4.382 4.382 4.341 0.041 RESID 7 (I): C 174.177 174.177 174.551 -0.374 RESID 7 (I): CA 60.100 60.100 58.889 1.211 RESID 7 (I): CB 40.712 40.712 37.119 3.593 RESID 7 (I): H 8.748 8.748 8.729 0.019 RESID 8 (E): N 124.266 124.266 128.357 -4.091 RESID 8 (E): HA 5.350 5.350 5.067 0.283 RESID 8 (E): C 175.592 175.592 175.575 0.017 RESID 8 (E): CA 54.724 54.724 55.739 -1.015 RESID 8 (E): CB 33.510 33.510 30.579 2.930 RESID 8 (E): H 8.236 8.236 8.771 -0.535 RESID 9 (L): N 125.462 125.462 125.608 -0.146 RESID 9 (L): HA 4.777 4.777 4.760 0.017 RESID 9 (L): C 174.654 174.654 175.833 -1.179 RESID 9 (L): CA 53.872 53.872 53.525 0.347 RESID 9 (L): CB 47.173 47.173 46.469 0.704 RESID 9 (L): H 8.947 8.947 9.079 -0.132 RESID 10 (E): N 119.884 119.884 119.666 0.218 RESID 10 (E): HA 5.176 5.176 5.647 -0.471 RESID 10 (E): C 176.424 176.424 176.281 0.143 RESID 10 (E): CA 55.272 55.272 54.277 0.995 RESID 10 (E): CB 31.815 31.815 33.276 -1.461 RESID 10 (E): H 8.697 8.697 8.578 0.119 RESID 11 (G): N 107.302 107.302 109.068 -1.766 RESID 11 (G): C 171.493 171.493 172.455 -0.962 RESID 11 (G): CA 45.682 45.682 45.502 0.180 RESID 11 (G): H 8.896 8.896 7.982 0.914 RESID 12 (T): N 115.723 115.723 117.029 -1.306 RESID 12 (T): HA 5.057 5.057 5.104 -0.047 RESID 12 (T): C 174.347 174.347 173.328 1.019 RESID 12 (T): CA 61.226 61.226 61.782 -0.556 RESID 12 (T): CB 71.245 71.245 71.369 -0.124 RESID 12 (T): H 8.551 8.551 9.027 -0.476 RESID 13 (V): N 127.141 127.141 127.370 -0.229 RESID 13 (V): HA 3.800 3.800 4.347 -0.547 RESID 13 (V): C 175.760 175.760 174.060 1.700 RESID 13 (V): CA 64.518 64.518 61.366 3.152 RESID 13 (V): CB 31.555 31.555 33.126 -1.571 RESID 13 (V): H 9.135 9.135 8.808 0.327 RESID 14 (L): N 129.942 129.942 130.082 -0.140 RESID 14 (L): HA 4.550 4.550 4.551 -0.001 RESID 14 (L): C 176.277 176.277 176.714 -0.437 RESID 14 (L): CA 55.675 55.675 55.959 -0.284 RESID 14 (L): CB 44.004 44.004 43.106 0.898 RESID 14 (L): H 9.536 9.536 8.645 0.891 RESID 15 (D): N 113.621 113.621 118.680 -5.059 RESID 15 (D): HA 4.978 4.978 4.957 0.021 RESID 15 (D): C 174.864 174.864 174.752 0.112 RESID 15 (D): CA 53.317 53.317 53.157 0.161 RESID 15 (D): CB 44.770 44.770 44.201 0.569 RESID 15 (D): H 7.609 7.609 7.860 -0.251 RESID 16 (T): N 115.901 115.901 113.541 2.360 RESID 16 (T): HA 4.298 4.298 4.274 0.024 RESID 16 (T): C 172.704 172.704 173.485 -0.781 RESID 16 (T): CA 60.251 60.251 61.540 -1.289 RESID 16 (T): CB 69.494 69.494 69.031 0.463 RESID 16 (T): H 8.841 8.841 8.297 0.544 RESID 17 (L): N 125.747 125.747 125.558 0.189 RESID 17 (L): HA 4.683 4.683 4.734 -0.051 RESID 17 (L): C 174.509 174.509 174.983 -0.474 RESID 17 (L): CA 52.794 52.794 51.268 1.526 RESID 17 (L): CB 42.581 42.581 42.473 0.108 RESID 17 (L): H 7.913 7.913 8.035 -0.122 RESID 18 (P): HA 4.324 4.324 4.245 0.079 RESID 18 (P): C 175.973 175.973 176.677 -0.704 RESID 18 (P): CA 63.149 63.149 63.275 -0.126 RESID 18 (P): CB 32.228 32.228 32.049 0.179 RESID 19 (N): N 115.147 115.147 118.817 -3.670 RESID 19 (N): HA 4.231 4.231 4.308 -0.077 RESID 19 (N): C 174.180 174.180 174.764 -0.584 RESID 19 (N): CA 54.099 54.099 53.472 0.627 RESID 19 (N): CB 36.910 36.910 37.804 -0.894 RESID 19 (N): H 8.598 8.598 8.788 -0.190 RESID 20 (A): N 116.191 116.191 114.122 2.069 RESID 20 (A): HA 3.801 3.801 3.600 0.201 RESID 20 (A): C 174.990 174.990 175.525 -0.535 RESID 20 (A): CA 52.956 52.956 53.027 -0.071 RESID 20 (A): CB 16.543 16.543 17.472 -0.929 RESID 20 (A): H 8.335 8.335 8.095 0.240 RESID 21 (M): N 113.560 113.560 117.171 -3.611 RESID 21 (M): HA 5.124 5.124 5.019 0.104 RESID 21 (M): C 175.205 175.205 175.255 -0.050 RESID 21 (M): CA 54.597 54.597 54.573 0.024 RESID 21 (M): CB 35.150 35.150 33.929 1.221 RESID 21 (M): H 6.302 6.302 7.044 -0.742 RESID 22 (F): N 117.199 117.199 120.034 -2.835 RESID 22 (F): HA 4.918 4.918 4.834 0.084 RESID 22 (F): C 174.697 174.697 174.181 0.516 RESID 22 (F): CA 57.132 57.132 57.005 0.127 RESID 22 (F): CB 43.134 43.134 43.363 -0.229 RESID 22 (F): H 9.007 9.007 9.410 -0.403 RESID 23 (K): N 122.934 122.934 125.460 -2.526 RESID 23 (K): HA 5.117 5.117 4.882 0.235 RESID 23 (K): C 175.853 175.853 174.875 0.978 RESID 23 (K): CA 55.596 55.596 55.757 -0.161 RESID 23 (K): CB 34.022 34.022 33.154 0.869 RESID 23 (K): H 8.340 8.340 8.918 -0.578 RESID 24 (V): N 128.487 128.487 127.185 1.302 RESID 24 (V): HA 4.641 4.641 4.522 0.119 RESID 24 (V): C 173.199 173.199 174.575 -1.376 RESID 24 (V): CA 60.705 60.705 61.281 -0.576 RESID 24 (V): CB 35.609 35.609 34.480 1.129 RESID 24 (V): H 9.123 9.123 8.855 0.268 RESID 25 (E): N 127.440 127.440 125.337 2.103 RESID 25 (E): HA 4.713 4.713 5.229 -0.516 RESID 25 (E): C 176.358 176.358 176.227 0.131 RESID 25 (E): CA 54.907 54.907 54.298 0.609 RESID 25 (E): CB 31.639 31.639 31.810 -0.171 RESID 25 (E): H 9.017 9.017 9.064 -0.047 RESID 26 (L): N 128.629 128.629 124.768 3.861 RESID 26 (L): HA 4.804 4.804 4.285 0.519 RESID 26 (L): C 179.339 179.339 178.497 0.842 RESID 26 (L): CA 54.822 54.822 55.772 -0.950 RESID 26 (L): CB 43.568 43.568 42.464 1.104 RESID 26 (L): H 9.101 9.101 9.136 -0.035 RESID 27 (E): N 119.613 119.613 121.767 -2.154 RESID 27 (E): HA 4.162 4.162 4.091 0.071 RESID 27 (E): C 175.724 175.724 177.354 -1.630 RESID 27 (E): CA 58.389 58.389 58.838 -0.449 RESID 27 (E): CB 29.682 29.682 29.025 0.657 RESID 27 (E): H 8.794 8.794 8.926 -0.132 RESID 28 (N): N 114.625 114.625 115.989 -1.364 RESID 28 (N): HA 4.611 4.611 4.706 -0.095 RESID 28 (N): C 176.299 176.299 176.126 0.173 RESID 28 (N): CA 52.481 52.481 52.852 -0.371 RESID 28 (N): CB 37.706 37.706 38.885 -1.179 RESID 28 (N): H 7.183 7.183 7.930 -0.747 RESID 29 (G): N 107.903 107.903 107.605 0.298 RESID 29 (G): C 174.243 174.243 173.694 0.549 RESID 29 (G): CA 45.307 45.307 45.464 -0.157 RESID 29 (G): H 6.899 6.899 8.183 -1.284 RESID 30 (H): N 118.953 118.953 119.008 -0.055 RESID 30 (H): HA 4.664 4.664 4.749 -0.085 RESID 30 (H): C 173.476 173.476 173.972 -0.496 RESID 30 (H): CA 55.947 55.947 54.908 1.039 RESID 30 (H): CB 30.161 30.161 31.782 -1.621 RESID 30 (H): H 7.739 7.739 7.794 -0.055 RESID 31 (E): N 123.512 123.512 122.332 1.180 RESID 31 (E): HA 5.241 5.241 4.854 0.387 RESID 31 (E): C 176.181 176.181 175.139 1.042 RESID 31 (E): CA 55.088 55.088 55.137 -0.049 RESID 31 (E): CB 31.883 31.883 30.299 1.584 RESID 31 (E): H 8.495 8.495 7.945 0.550 RESID 32 (I): N 117.654 117.654 116.164 1.490 RESID 32 (I): HA 4.714 4.714 4.864 -0.150 RESID 32 (I): C 174.438 174.438 173.859 0.579 RESID 32 (I): CA 59.190 59.190 59.679 -0.489 RESID 32 (I): CB 43.234 43.234 42.063 1.171 RESID 32 (I): H 9.005 9.005 8.989 0.016 RESID 33 (L): N 122.166 122.166 123.217 -1.051 RESID 33 (L): HA 5.217 5.217 5.203 0.014 RESID 33 (L): C 176.190 176.190 175.808 0.382 RESID 33 (L): CA 53.843 53.843 53.425 0.418 RESID 33 (L): CB 43.758 43.758 43.491 0.267 RESID 33 (L): H 7.713 7.713 8.930 -1.217 RESID 34 (A): N 125.096 125.096 125.363 -0.267 RESID 34 (A): HA 5.492 5.492 5.494 -0.002 RESID 34 (A): C 175.700 175.700 175.373 0.327 RESID 34 (A): CA 50.257 50.257 49.878 0.379 RESID 34 (A): CB 23.151 23.151 23.043 0.108 RESID 34 (A): H 9.442 9.442 9.301 0.141 RESID 35 (H): N 117.670 117.670 120.172 -2.502 RESID 35 (H): HA 5.508 5.508 5.741 -0.233 RESID 35 (H): C 174.787 174.787 175.062 -0.275 RESID 35 (H): CA 54.429 54.429 54.901 -0.472 RESID 35 (H): CB 33.178 33.178 34.065 -0.886 RESID 35 (H): H 7.751 7.751 8.845 -1.094 RESID 36 (V): N 119.236 119.236 121.562 -2.326 RESID 36 (V): HA 4.402 4.402 4.535 -0.133 RESID 36 (V): C 175.551 175.551 176.029 -0.478 RESID 36 (V): CA 62.333 62.333 61.602 0.731 RESID 36 (V): CB 33.389 33.389 32.884 0.505 RESID 36 (V): H 9.217 9.217 7.835 1.382 RESID 37 (S): N 119.884 119.884 118.638 1.246 RESID 37 (S): HA 4.425 4.425 4.461 -0.036 RESID 37 (S): C 175.003 175.003 176.135 -1.132 RESID 37 (S): CA 57.971 57.971 58.557 -0.586 RESID 37 (S): CB 64.761 64.761 64.643 0.118 RESID 37 (S): H 8.375 8.375 8.159 0.216 RESID 38 (G): N 122.166 122.166 109.084 13.082 RESID 38 (G): C 175.253 175.253 176.145 -0.892 RESID 38 (G): CA 46.755 46.755 46.709 0.046 RESID 38 (G): H 8.822 8.822 8.962 -0.140 RESID 39 (K): N 120.070 120.070 121.681 -1.611 RESID 39 (K): HA 4.057 4.057 4.112 -0.055 RESID 39 (K): C 177.734 177.734 178.539 -0.805 RESID 39 (K): CA 58.036 58.036 58.944 -0.908 RESID 39 (K): CB 32.988 32.988 32.428 0.560 RESID 39 (K): H 8.135 8.135 7.447 0.688 RESID 40 (I): N 117.925 117.925 119.883 -1.958 RESID 40 (I): HA 4.030 4.030 3.774 0.256 RESID 40 (I): C 176.736 176.736 177.650 -0.914 RESID 40 (I): CA 61.757 61.757 64.255 -2.498 RESID 40 (I): CB 37.802 37.802 38.076 -0.274 RESID 40 (I): H 7.416 7.416 7.594 -0.178 RESID 41 (R): N 122.141 122.141 119.801 2.340 RESID 41 (R): HA 4.106 4.106 3.863 0.243 RESID 41 (R): C 177.543 177.543 178.579 -1.036 RESID 41 (R): CA 58.036 58.036 59.036 -1.000 RESID 41 (R): CB 30.110 30.110 30.095 0.015 RESID 41 (R): H 7.912 7.912 7.959 -0.047 RESID 42 (M): N 118.223 118.223 117.756 0.467 RESID 42 (M): HA 4.281 4.281 4.222 0.059 RESID 42 (M): C 175.862 175.862 177.522 -1.660 RESID 42 (M): CA 56.299 56.299 57.109 -0.810 RESID 42 (M): CB 32.465 32.465 32.754 -0.289 RESID 42 (M): H 8.090 8.090 8.115 -0.025 RESID 43 (N): N 117.020 117.020 114.707 2.313 RESID 43 (N): HA 4.622 4.622 4.796 -0.174 RESID 43 (N): C 174.616 174.616 174.918 -0.302 RESID 43 (N): CA 53.276 53.276 53.794 -0.518 RESID 43 (N): CB 38.831 38.831 39.403 -0.572 RESID 43 (N): H 7.843 7.843 7.711 0.132 RESID 44 (Y): N 117.998 117.998 113.437 4.561 RESID 44 (Y): HA 4.347 4.347 4.082 0.265 RESID 44 (Y): C 175.211 175.211 174.921 0.290 RESID 44 (Y): CA 58.652 58.652 59.428 -0.776 RESID 44 (Y): CB 37.603 37.603 35.413 2.190 RESID 44 (Y): H 7.712 7.712 7.157 0.555 RESID 45 (I): N 120.711 120.711 114.861 5.850 RESID 45 (I): HA 3.943 3.943 4.128 -0.185 RESID 45 (I): C 173.895 173.895 175.050 -1.155 RESID 45 (I): CA 61.254 61.254 62.037 -0.783 RESID 45 (I): CB 38.574 38.574 38.476 0.098 RESID 45 (I): H 7.466 7.466 7.308 0.158 RESID 46 (R): N 124.912 124.912 124.195 0.717 RESID 46 (R): HA 4.384 4.384 4.681 -0.297 RESID 46 (R): C 174.759 174.759 174.826 -0.067 RESID 46 (R): CA 55.534 55.534 54.709 0.825 RESID 46 (R): CB 30.762 30.762 33.047 -2.285 RESID 46 (R): H 8.077 8.077 8.249 -0.172 RESID 47 (I): N 125.326 125.326 121.146 4.180 RESID 47 (I): HA 4.024 4.024 4.110 -0.086 RESID 47 (I): C 173.922 173.922 175.959 -2.037 RESID 47 (I): CA 60.862 60.862 58.521 2.341 RESID 47 (I): CB 37.726 37.726 37.606 0.120 RESID 47 (I): H 7.966 7.966 8.409 -0.443 RESID 48 (L): N 128.989 128.989 130.014 -1.025 RESID 48 (L): HA 4.864 4.864 4.873 -0.009 RESID 48 (L): C 174.217 174.217 174.618 -0.401 RESID 48 (L): CA 51.715 51.715 51.481 0.234 RESID 48 (L): CB 43.523 43.523 43.495 0.028 RESID 48 (L): H 8.765 8.765 8.541 0.224 RESID 49 (P): HA 3.858 3.858 4.399 -0.541 RESID 49 (P): C 176.960 176.960 177.064 -0.104 RESID 49 (P): CA 63.941 63.941 64.062 -0.121 RESID 49 (P): CB 31.256 31.256 31.528 -0.272 RESID 50 (G): N 114.638 114.638 114.476 0.162 RESID 50 (G): C 174.448 174.448 174.395 0.053 RESID 50 (G): CA 44.707 44.707 44.873 -0.167 RESID 50 (G): H 9.317 9.317 9.269 0.048 RESID 51 (D): N 121.882 121.882 123.332 -1.450 RESID 51 (D): HA 4.533 4.533 4.844 -0.311 RESID 51 (D): C 175.327 175.327 175.207 0.120 RESID 51 (D): CA 55.393 55.393 54.027 1.366 RESID 51 (D): CB 41.197 41.197 41.654 -0.457 RESID 51 (D): H 8.099 8.099 8.100 -0.001 RESID 52 (K): N 121.338 121.338 120.410 0.928 RESID 52 (K): HA 5.087 5.087 5.587 -0.500 RESID 52 (K): C 176.315 176.315 176.096 0.219 RESID 52 (K): CA 54.652 54.652 53.779 0.873 RESID 52 (K): CB 32.597 32.597 34.026 -1.429 RESID 52 (K): H 8.410 8.410 8.571 -0.161 RESID 53 (V): N 114.761 114.761 118.354 -3.593 RESID 53 (V): HA 5.250 5.250 4.883 0.367 RESID 53 (V): C 174.278 174.278 174.829 -0.551 RESID 53 (V): CA 57.980 57.980 59.400 -1.420 RESID 53 (V): CB 36.262 36.262 35.207 1.055 RESID 53 (V): H 8.693 8.693 9.025 -0.332 RESID 54 (T): N 117.231 117.231 120.474 -3.243 RESID 54 (T): HA 4.837 4.837 4.951 -0.114 RESID 54 (T): C 173.923 173.923 173.470 0.453 RESID 54 (T): CA 62.448 62.448 62.579 -0.131 RESID 54 (T): CB 69.891 69.891 68.833 1.058 RESID 54 (T): H 8.296 8.296 8.843 -0.547 RESID 55 (V): N 124.203 124.203 128.021 -3.818 RESID 55 (V): HA 4.832 4.832 4.770 0.062 RESID 55 (V): C 174.106 174.106 173.604 0.502 RESID 55 (V): CA 59.551 59.551 59.438 0.113 RESID 55 (V): CB 34.576 34.576 34.257 0.319 RESID 55 (V): H 9.331 9.331 9.278 0.053 RESID 56 (E): N 123.984 123.984 129.817 -5.833 RESID 56 (E): HA 5.220 5.220 5.157 0.063 RESID 56 (E): C 176.645 176.645 175.895 0.750 RESID 56 (E): CA 54.402 54.402 55.361 -0.959 RESID 56 (E): CB 32.700 32.700 31.209 1.491 RESID 56 (E): H 9.143 9.143 8.996 0.147 RESID 57 (M): N 123.465 123.465 123.254 0.211 RESID 57 (M): HA 4.795 4.795 4.998 -0.203 RESID 57 (M): C 174.899 174.899 175.406 -0.507 RESID 57 (M): CA 54.339 54.339 54.037 0.302 RESID 57 (M): CB 36.252 36.252 37.178 -0.927 RESID 57 (M): H 9.173 9.173 9.255 -0.082 RESID 58 (S): N 117.390 117.390 118.100 -0.710 RESID 58 (S): HA 5.039 5.039 4.669 0.370 RESID 58 (S): C 174.693 174.693 174.026 0.667 RESID 58 (S): CA 54.932 54.932 57.087 -2.155 RESID 58 (S): CB 64.587 64.587 62.706 1.881 RESID 58 (S): H 9.184 9.184 9.058 0.126 RESID 59 (P): HA 4.106 4.106 4.371 -0.265 RESID 59 (P): C 176.290 176.290 176.794 -0.504 RESID 59 (P): CA 63.853 63.853 64.658 -0.805 RESID 59 (P): CB 31.766 31.766 31.951 -0.185 RESID 60 (Y): N 113.938 113.938 115.685 -1.747 RESID 60 (Y): HA 4.489 4.489 4.699 -0.210 RESID 60 (Y): C 175.439 175.439 174.850 0.589 RESID 60 (Y): CA 57.342 57.342 57.324 0.018 RESID 60 (Y): CB 38.293 38.293 39.155 -0.862 RESID 60 (Y): H 7.307 7.307 7.823 -0.516 RESID 61 (D): N 118.283 118.283 119.042 -0.759 RESID 61 (D): HA 4.767 4.767 4.564 0.203 RESID 61 (D): C 174.996 174.996 176.559 -1.563 RESID 61 (D): CA 53.842 53.842 54.419 -0.577 RESID 61 (D): CB 41.422 41.422 43.519 -2.097 RESID 61 (D): H 7.418 7.418 7.993 -0.575 RESID 62 (L): N 124.044 124.044 118.268 5.776 RESID 62 (L): HA 4.487 4.487 4.004 0.483 RESID 62 (L): C 177.109 177.109 177.054 0.055 RESID 62 (L): CA 55.230 55.230 56.054 -0.824 RESID 62 (L): CB 40.930 40.930 40.352 0.578 RESID 62 (L): H 8.743 8.743 8.383 0.360 RESID 63 (T): N 107.624 107.624 112.600 -4.976 RESID 63 (T): HA 4.608 4.608 4.523 0.085 RESID 63 (T): C 174.873 174.873 173.579 1.294 RESID 63 (T): CA 62.686 62.686 62.804 -0.118 RESID 63 (T): CB 70.393 70.393 70.801 -0.408 RESID 63 (T): H 8.415 8.415 8.961 -0.546 RESID 64 (R): N 120.138 120.138 122.786 -2.648 RESID 64 (R): HA 5.619 5.619 5.672 -0.053 RESID 64 (R): C 174.858 174.858 175.370 -0.512 RESID 64 (R): CA 54.218 54.218 53.952 0.266 RESID 64 (R): CB 34.526 34.526 33.098 1.428 RESID 64 (R): H 7.200 7.200 9.023 -1.823 RESID 65 (G): N 106.034 106.034 108.683 -2.649 RESID 65 (G): C 171.075 171.075 172.236 -1.161 RESID 65 (G): CA 45.353 45.353 44.667 0.686 RESID 65 (G): H 8.618 8.618 8.755 -0.137 RESID 66 (R): N 118.635 118.635 120.652 -2.017 RESID 66 (R): HA 4.986 4.986 5.435 -0.449 RESID 66 (R): C 175.345 175.345 174.561 0.784 RESID 66 (R): CA 53.691 53.691 53.664 0.027 RESID 66 (R): CB 33.411 33.411 34.040 -0.629 RESID 66 (R): H 8.621 8.621 8.848 -0.227 RESID 67 (I): N 125.220 125.220 128.319 -3.099 RESID 67 (I): HA 4.402 4.402 4.993 -0.591 RESID 67 (I): C 176.084 176.084 175.960 0.124 RESID 67 (I): CA 62.299 62.299 61.230 1.069 RESID 67 (I): CB 39.359 39.359 39.546 -0.187 RESID 67 (I): H 9.083 9.083 9.131 -0.048 RESID 68 (T): N 117.584 117.584 119.499 -1.915 RESID 68 (T): HA 4.435 4.435 4.598 -0.163 RESID 68 (T): C 174.406 174.406 174.465 -0.059 RESID 68 (T): CA 61.164 61.164 61.860 -0.696 RESID 68 (T): CB 69.514 69.514 70.501 -0.987 RESID 68 (T): H 8.691 8.691 8.283 0.408 RESID 69 (Y): N 120.904 120.904 122.235 -1.331 RESID 69 (Y): HA 4.353 4.353 4.629 -0.276 RESID 69 (Y): C 172.657 172.657 173.203 -0.546 RESID 69 (Y): CA 58.734 58.734 57.669 1.065 RESID 69 (Y): CB 41.431 41.431 42.042 -0.611 RESID 69 (Y): H 7.479 7.479 7.480 -0.001 RESID 70 (R): N 125.781 125.781 127.567 -1.786 RESID 70 (R): HA 4.691 4.691 4.657 0.034 RESID 70 (R): C 174.016 174.016 173.528 0.488 RESID 70 (R): CA 54.661 54.661 54.379 0.282 RESID 70 (R): CB 31.816 31.816 32.073 -0.257 RESID 70 (R): H 7.439 7.439 7.859 -0.420 RESID 71 (Y): N 124.942 124.942 127.636 -2.694 RESID 71 (Y): HA 4.251 4.251 4.503 -0.252 RESID 71 (Y): C 175.278 175.278 173.236 2.042 RESID 71 (Y): CA 58.445 58.445 57.150 1.295 RESID 71 (Y): CB 38.803 38.803 42.107 -3.304 RESID 71 (Y): H 8.478 8.478 8.970 -0.492 N HA C CA CB H RESID 6 (V): -0.151 0.367 0.319 0.052 0.937 0.519 RESID 7 (I): 0.677 0.041 -0.374 1.211 3.593 0.019 RESID 8 (E): -4.091 0.283 0.017 -1.015 2.930 -0.535 RESID 9 (L): -0.146 0.017 -1.179 0.347 0.704 -0.132 RESID 10 (E): 0.218 -0.471 0.143 0.995 -1.461 0.119 RESID 11 (G): -1.766 ----- -0.962 0.180 ----- 0.914 RESID 12 (T): -1.306 -0.047 1.019 -0.556 -0.124 -0.476 RESID 13 (V): -0.229 -0.547 1.700 3.152 -1.571 0.327 RESID 14 (L): -0.140 -0.001 -0.437 -0.284 0.898 0.891 RESID 15 (D): -5.059 0.021 0.112 0.161 0.569 -0.251 RESID 16 (T): 2.360 0.024 -0.781 -1.289 0.463 0.544 RESID 17 (L): 0.189 -0.051 -0.474 1.526 0.108 -0.122 RESID 18 (P): ----- 0.079 -0.704 -0.126 0.179 ----- RESID 19 (N): -3.670 -0.077 -0.584 0.627 -0.894 -0.190 RESID 20 (A): 2.069 0.201 -0.535 -0.071 -0.929 0.240 RESID 21 (M): -3.611 0.104 -0.050 0.024 1.221 -0.742 RESID 22 (F): -2.835 0.084 0.516 0.127 -0.229 -0.403 RESID 23 (K): -2.526 0.235 0.978 -0.161 0.869 -0.578 RESID 24 (V): 1.302 0.119 -1.376 -0.576 1.129 0.268 RESID 25 (E): 2.103 -0.516 0.131 0.609 -0.171 -0.047 RESID 26 (L): 3.861 0.519 0.842 -0.950 1.104 -0.035 RESID 27 (E): -2.154 0.071 -1.630 -0.449 0.657 -0.132 RESID 28 (N): -1.364 -0.095 0.173 -0.371 -1.179 -0.747 RESID 29 (G): 0.298 ----- 0.549 -0.157 ----- -1.284 RESID 30 (H): -0.055 -0.085 -0.496 1.039 -1.621 -0.055 RESID 31 (E): 1.180 0.387 1.042 -0.049 1.584 0.550 RESID 32 (I): 1.490 -0.150 0.579 -0.489 1.171 0.016 RESID 33 (L): -1.051 0.014 0.382 0.418 0.267 -1.217 RESID 34 (A): -0.267 -0.002 0.327 0.379 0.108 0.141 RESID 35 (H): -2.502 -0.233 -0.275 -0.472 -0.886 -1.094 RESID 36 (V): -2.326 -0.133 -0.478 0.731 0.505 1.382 RESID 37 (S): 1.246 -0.036 -1.132 -0.586 0.118 0.216 RESID 38 (G): 13.082 ----- -0.892 0.046 ----- -0.140 RESID 39 (K): -1.611 -0.055 -0.805 -0.908 0.560 0.688 RESID 40 (I): -1.958 0.256 -0.914 -2.498 -0.274 -0.178 RESID 41 (R): 2.340 0.243 -1.036 -1.000 0.015 -0.047 RESID 42 (M): 0.467 0.059 -1.660 -0.810 -0.289 -0.025 RESID 43 (N): 2.313 -0.174 -0.302 -0.518 -0.572 0.132 RESID 44 (Y): 4.561 0.265 0.290 -0.776 2.190 0.555 RESID 45 (I): 5.850 -0.185 -1.155 -0.783 0.098 0.158 RESID 46 (R): 0.717 -0.297 -0.067 0.825 -2.285 -0.172 RESID 47 (I): 4.180 -0.086 -2.037 2.341 0.120 -0.443 RESID 48 (L): -1.025 -0.009 -0.401 0.234 0.028 0.224 RESID 49 (P): ----- -0.541 -0.104 -0.121 -0.272 ----- RESID 50 (G): 0.162 ----- 0.053 -0.167 ----- 0.048 RESID 51 (D): -1.450 -0.311 0.120 1.366 -0.457 -0.001 RESID 52 (K): 0.928 -0.500 0.219 0.873 -1.429 -0.161 RESID 53 (V): -3.593 0.367 -0.551 -1.420 1.055 -0.332 RESID 54 (T): -3.243 -0.114 0.453 -0.131 1.058 -0.547 RESID 55 (V): -3.818 0.062 0.502 0.113 0.319 0.053 RESID 56 (E): -5.833 0.063 0.750 -0.959 1.491 0.147 RESID 57 (M): 0.211 -0.203 -0.507 0.302 -0.927 -0.082 RESID 58 (S): -0.710 0.370 0.667 -2.155 1.881 0.126 RESID 59 (P): ----- -0.265 -0.504 -0.805 -0.185 ----- RESID 60 (Y): -1.747 -0.210 0.589 0.018 -0.862 -0.516 RESID 61 (D): -0.759 0.203 -1.563 -0.577 -2.097 -0.575 RESID 62 (L): 5.776 0.483 0.055 -0.824 0.578 0.360 RESID 63 (T): -4.976 0.085 1.294 -0.118 -0.408 -0.546 RESID 64 (R): -2.648 -0.053 -0.512 0.266 1.428 -1.823 RESID 65 (G): -2.649 ----- -1.161 0.686 ----- -0.137 RESID 66 (R): -2.017 -0.449 0.784 0.027 -0.629 -0.227 RESID 67 (I): -3.099 -0.591 0.124 1.069 -0.187 -0.048 RESID 68 (T): -1.915 -0.163 -0.059 -0.696 -0.987 0.408 RESID 69 (Y): -1.331 -0.276 -0.546 1.065 -0.611 -0.001 RESID 70 (R): -1.786 0.034 0.488 0.282 -0.257 -0.420 RESID 71 (Y): -2.694 -0.252 2.042 1.295 -3.304 -0.492 DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 64 Average Difference: 0.298 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 72 Average Difference: -0.024 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 67 Average Difference: 0.125 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 67 Average Difference: 0.018 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 62 Average Difference: -0.104 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 64 Average Difference: 0.092 +/- 0.526 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 117.721 3.915 RESID 5 (D): HA 4.581 4.581 4.552 0.029 RESID 5 (D): C 175.317 175.317 175.685 -0.368 RESID 5 (D): CA 54.687 54.687 54.580 0.108 RESID 5 (D): CB 41.260 41.260 40.642 0.618 RESID 5 (D): H 8.370 8.370 8.486 -0.116 RESID 6 (V): N 116.054 116.054 119.289 -3.235 RESID 6 (V): HA 4.555 4.555 4.225 0.330 RESID 6 (V): C 174.969 174.969 174.768 0.201 RESID 6 (V): CA 60.949 60.949 60.798 0.151 RESID 6 (V): CB 35.032 35.032 33.883 1.149 RESID 6 (V): H 7.702 7.702 7.282 0.420 RESID 7 (I): N 123.240 123.240 123.303 -0.063 RESID 7 (I): HA 4.382 4.382 4.324 0.058 RESID 7 (I): C 174.177 174.177 174.690 -0.513 RESID 7 (I): CA 60.100 60.100 60.785 -0.685 RESID 7 (I): CB 40.712 40.712 38.587 2.124 RESID 7 (I): H 8.748 8.748 8.310 0.438 RESID 8 (E): N 124.266 124.266 128.136 -3.870 RESID 8 (E): HA 5.350 5.350 5.392 -0.042 RESID 8 (E): C 175.592 175.592 175.547 0.045 RESID 8 (E): CA 54.724 54.724 55.384 -0.660 RESID 8 (E): CB 33.510 33.510 31.402 2.108 RESID 8 (E): H 8.236 8.236 8.699 -0.463 RESID 9 (L): N 125.462 125.462 125.139 0.323 RESID 9 (L): HA 4.777 4.777 4.811 -0.034 RESID 9 (L): C 174.654 174.654 175.962 -1.308 RESID 9 (L): CA 53.872 53.872 53.366 0.506 RESID 9 (L): CB 47.173 47.173 46.266 0.907 RESID 9 (L): H 8.947 8.947 9.020 -0.073 RESID 10 (E): N 119.884 119.884 118.527 1.357 RESID 10 (E): HA 5.176 5.176 5.345 -0.169 RESID 10 (E): C 176.424 176.424 176.001 0.423 RESID 10 (E): CA 55.272 55.272 54.629 0.643 RESID 10 (E): CB 31.815 31.815 32.911 -1.096 RESID 10 (E): H 8.697 8.697 8.557 0.140 RESID 11 (G): N 107.302 107.302 106.624 0.678 RESID 11 (G): C 171.493 171.493 172.154 -0.661 RESID 11 (G): CA 45.682 45.682 45.414 0.268 RESID 11 (G): H 8.896 8.896 8.749 0.147 RESID 12 (T): N 115.723 115.723 117.456 -1.733 RESID 12 (T): HA 5.057 5.057 5.063 -0.006 RESID 12 (T): C 174.347 174.347 173.919 0.428 RESID 12 (T): CA 61.226 61.226 62.123 -0.897 RESID 12 (T): CB 71.245 71.245 70.574 0.671 RESID 12 (T): H 8.551 8.551 8.948 -0.397 RESID 13 (V): N 127.141 127.141 127.455 -0.314 RESID 13 (V): HA 3.800 3.800 4.448 -0.648 RESID 13 (V): C 175.760 175.760 174.870 0.890 RESID 13 (V): CA 64.518 64.518 61.036 3.482 RESID 13 (V): CB 31.555 31.555 33.006 -1.451 RESID 13 (V): H 9.135 9.135 8.943 0.192 RESID 14 (L): N 129.942 129.942 126.282 3.660 RESID 14 (L): HA 4.550 4.550 4.800 -0.250 RESID 14 (L): C 176.277 176.277 176.557 -0.280 RESID 14 (L): CA 55.675 55.675 55.006 0.669 RESID 14 (L): CB 44.004 44.004 43.009 0.995 RESID 14 (L): H 9.536 9.536 8.601 0.935 RESID 15 (D): N 113.621 113.621 119.952 -6.331 RESID 15 (D): HA 4.978 4.978 4.929 0.049 RESID 15 (D): C 174.864 174.864 174.218 0.646 RESID 15 (D): CA 53.317 53.317 53.006 0.311 RESID 15 (D): CB 44.770 44.770 44.239 0.531 RESID 15 (D): H 7.609 7.609 7.786 -0.177 RESID 16 (T): N 115.901 115.901 112.956 2.945 RESID 16 (T): HA 4.298 4.298 4.242 0.056 RESID 16 (T): C 172.704 172.704 173.870 -1.166 RESID 16 (T): CA 60.251 60.251 60.720 -0.469 RESID 16 (T): CB 69.494 69.494 69.536 -0.042 RESID 16 (T): H 8.841 8.841 8.198 0.643 RESID 17 (L): N 125.747 125.747 125.649 0.098 RESID 17 (L): HA 4.683 4.683 4.778 -0.095 RESID 17 (L): C 174.509 174.509 174.770 -0.261 RESID 17 (L): CA 52.794 52.794 51.318 1.476 RESID 17 (L): CB 42.581 42.581 42.674 -0.093 RESID 17 (L): H 7.913 7.913 8.095 -0.182 RESID 18 (P): HA 4.324 4.324 4.210 0.114 RESID 18 (P): C 175.973 175.973 176.801 -0.828 RESID 18 (P): CA 63.149 63.149 63.505 -0.356 RESID 18 (P): CB 32.228 32.228 31.975 0.253 RESID 19 (N): N 115.147 115.147 118.848 -3.701 RESID 19 (N): HA 4.231 4.231 4.301 -0.070 RESID 19 (N): C 174.180 174.180 174.849 -0.669 RESID 19 (N): CA 54.099 54.099 53.607 0.492 RESID 19 (N): CB 36.910 36.910 37.869 -0.959 RESID 19 (N): H 8.598 8.598 8.795 -0.197 RESID 20 (A): N 116.191 116.191 114.645 1.546 RESID 20 (A): HA 3.801 3.801 3.643 0.158 RESID 20 (A): C 174.990 174.990 175.417 -0.427 RESID 20 (A): CA 52.956 52.956 53.051 -0.095 RESID 20 (A): CB 16.543 16.543 17.582 -1.039 RESID 20 (A): H 8.335 8.335 7.983 0.352 RESID 21 (M): N 113.560 113.560 116.865 -3.305 RESID 21 (M): HA 5.124 5.124 5.021 0.103 RESID 21 (M): C 175.205 175.205 175.294 -0.089 RESID 21 (M): CA 54.597 54.597 54.336 0.261 RESID 21 (M): CB 35.150 35.150 34.214 0.936 RESID 21 (M): H 6.302 6.302 7.139 -0.837 RESID 22 (F): N 117.199 117.199 119.752 -2.553 RESID 22 (F): HA 4.918 4.918 4.841 0.077 RESID 22 (F): C 174.697 174.697 174.138 0.559 RESID 22 (F): CA 57.132 57.132 57.049 0.083 RESID 22 (F): CB 43.134 43.134 43.563 -0.429 RESID 22 (F): H 9.007 9.007 9.429 -0.422 RESID 23 (K): N 122.934 122.934 124.990 -2.056 RESID 23 (K): HA 5.117 5.117 4.847 0.270 RESID 23 (K): C 175.853 175.853 174.792 1.061 RESID 23 (K): CA 55.596 55.596 55.862 -0.266 RESID 23 (K): CB 34.022 34.022 33.163 0.859 RESID 23 (K): H 8.340 8.340 8.932 -0.593 RESID 24 (V): N 128.487 128.487 125.884 2.603 RESID 24 (V): HA 4.641 4.641 4.558 0.083 RESID 24 (V): C 173.199 173.199 174.149 -0.950 RESID 24 (V): CA 60.705 60.705 60.215 0.490 RESID 24 (V): CB 35.609 35.609 34.782 0.827 RESID 24 (V): H 9.123 9.123 8.956 0.167 RESID 25 (E): N 127.440 127.440 125.138 2.302 RESID 25 (E): HA 4.713 4.713 5.110 -0.397 RESID 25 (E): C 176.358 176.358 175.948 0.410 RESID 25 (E): CA 54.907 54.907 54.243 0.664 RESID 25 (E): CB 31.639 31.639 32.223 -0.584 RESID 25 (E): H 9.017 9.017 9.048 -0.031 RESID 26 (L): N 128.629 128.629 128.236 0.393 RESID 26 (L): HA 4.804 4.804 4.356 0.448 RESID 26 (L): C 179.339 179.339 178.761 0.578 RESID 26 (L): CA 54.822 54.822 56.042 -1.220 RESID 26 (L): CB 43.568 43.568 42.450 1.118 RESID 26 (L): H 9.101 9.101 9.308 -0.207 RESID 27 (E): N 119.613 119.613 121.354 -1.741 RESID 27 (E): HA 4.162 4.162 3.993 0.169 RESID 27 (E): C 175.724 175.724 177.726 -2.002 RESID 27 (E): CA 58.389 58.389 59.124 -0.735 RESID 27 (E): CB 29.682 29.682 29.003 0.678 RESID 27 (E): H 8.794 8.794 8.402 0.392 RESID 28 (N): N 114.625 114.625 116.054 -1.429 RESID 28 (N): HA 4.611 4.611 4.720 -0.109 RESID 28 (N): C 176.299 176.299 176.276 0.023 RESID 28 (N): CA 52.481 52.481 53.183 -0.702 RESID 28 (N): CB 37.706 37.706 39.278 -1.572 RESID 28 (N): H 7.183 7.183 7.864 -0.681 RESID 29 (G): N 107.903 107.903 108.015 -0.112 RESID 29 (G): C 174.243 174.243 173.457 0.786 RESID 29 (G): CA 45.307 45.307 45.397 -0.090 RESID 29 (G): H 6.899 6.899 8.197 -1.298 RESID 30 (H): N 118.953 118.953 120.172 -1.219 RESID 30 (H): HA 4.664 4.664 4.787 -0.123 RESID 30 (H): C 173.476 173.476 173.537 -0.061 RESID 30 (H): CA 55.947 55.947 55.520 0.427 RESID 30 (H): CB 30.161 30.161 31.762 -1.601 RESID 30 (H): H 7.739 7.739 7.999 -0.260 RESID 31 (E): N 123.512 123.512 124.704 -1.192 RESID 31 (E): HA 5.241 5.241 5.175 0.066 RESID 31 (E): C 176.181 176.181 175.537 0.644 RESID 31 (E): CA 55.088 55.088 55.051 0.037 RESID 31 (E): CB 31.883 31.883 31.320 0.562 RESID 31 (E): H 8.495 8.495 8.408 0.087 RESID 32 (I): N 117.654 117.654 114.834 2.820 RESID 32 (I): HA 4.714 4.714 4.850 -0.136 RESID 32 (I): C 174.438 174.438 173.886 0.552 RESID 32 (I): CA 59.190 59.190 59.295 -0.105 RESID 32 (I): CB 43.234 43.234 41.908 1.326 RESID 32 (I): H 9.005 9.005 8.987 0.018 RESID 33 (L): N 122.166 122.166 123.313 -1.147 RESID 33 (L): HA 5.217 5.217 5.168 0.049 RESID 33 (L): C 176.190 176.190 175.879 0.311 RESID 33 (L): CA 53.843 53.843 53.615 0.228 RESID 33 (L): CB 43.758 43.758 42.979 0.779 RESID 33 (L): H 7.713 7.713 8.208 -0.495 RESID 34 (A): N 125.096 125.096 125.221 -0.125 RESID 34 (A): HA 5.492 5.492 5.439 0.053 RESID 34 (A): C 175.700 175.700 175.291 0.409 RESID 34 (A): CA 50.257 50.257 50.051 0.206 RESID 34 (A): CB 23.151 23.151 23.150 0.001 RESID 34 (A): H 9.442 9.442 9.054 0.388 RESID 35 (H): N 117.670 117.670 119.756 -2.086 RESID 35 (H): HA 5.508 5.508 5.626 -0.118 RESID 35 (H): C 174.787 174.787 174.935 -0.148 RESID 35 (H): CA 54.429 54.429 54.838 -0.409 RESID 35 (H): CB 33.178 33.178 34.073 -0.895 RESID 35 (H): H 7.751 7.751 8.455 -0.704 RESID 36 (V): N 119.236 119.236 119.857 -0.621 RESID 36 (V): HA 4.402 4.402 4.298 0.104 RESID 36 (V): C 175.551 175.551 175.669 -0.118 RESID 36 (V): CA 62.333 62.333 61.281 1.052 RESID 36 (V): CB 33.389 33.389 32.891 0.498 RESID 36 (V): H 9.217 9.217 7.745 1.472 RESID 37 (S): N 119.884 119.884 118.436 1.448 RESID 37 (S): HA 4.425 4.425 4.468 -0.043 RESID 37 (S): C 175.003 175.003 176.065 -1.062 RESID 37 (S): CA 57.971 57.971 58.287 -0.316 RESID 37 (S): CB 64.761 64.761 64.531 0.230 RESID 37 (S): H 8.375 8.375 8.130 0.245 RESID 38 (G): N 122.166 122.166 108.878 13.288 RESID 38 (G): C 175.253 175.253 175.961 -0.708 RESID 38 (G): CA 46.755 46.755 46.764 -0.009 RESID 38 (G): H 8.822 8.822 8.968 -0.146 RESID 39 (K): N 120.070 120.070 121.957 -1.887 RESID 39 (K): HA 4.057 4.057 4.195 -0.138 RESID 39 (K): C 177.734 177.734 178.354 -0.620 RESID 39 (K): CA 58.036 58.036 58.663 -0.626 RESID 39 (K): CB 32.988 32.988 32.555 0.433 RESID 39 (K): H 8.135 8.135 7.426 0.709 RESID 40 (I): N 117.925 117.925 118.907 -0.982 RESID 40 (I): HA 4.030 4.030 3.713 0.317 RESID 40 (I): C 176.736 176.736 176.898 -0.162 RESID 40 (I): CA 61.757 61.757 64.094 -2.337 RESID 40 (I): CB 37.802 37.802 37.834 -0.032 RESID 40 (I): H 7.416 7.416 7.407 0.009 RESID 41 (R): N 122.141 122.141 118.777 3.364 RESID 41 (R): HA 4.106 4.106 4.016 0.090 RESID 41 (R): C 177.543 177.543 178.971 -1.428 RESID 41 (R): CA 58.036 58.036 59.374 -1.338 RESID 41 (R): CB 30.110 30.110 30.851 -0.741 RESID 41 (R): H 7.912 7.912 7.698 0.214 RESID 42 (M): N 118.223 118.223 116.366 1.857 RESID 42 (M): HA 4.281 4.281 4.336 -0.055 RESID 42 (M): C 175.862 175.862 177.705 -1.843 RESID 42 (M): CA 56.299 56.299 56.701 -0.402 RESID 42 (M): CB 32.465 32.465 32.317 0.148 RESID 42 (M): H 8.090 8.090 8.006 0.084 RESID 43 (N): N 117.020 117.020 116.500 0.520 RESID 43 (N): HA 4.622 4.622 4.895 -0.273 RESID 43 (N): C 174.616 174.616 176.070 -1.454 RESID 43 (N): CA 53.276 53.276 52.478 0.798 RESID 43 (N): CB 38.831 38.831 40.035 -1.204 RESID 43 (N): H 7.843 7.843 7.981 -0.138 RESID 44 (Y): N 117.998 117.998 116.842 1.156 RESID 44 (Y): HA 4.347 4.347 4.617 -0.270 RESID 44 (Y): C 175.211 175.211 175.958 -0.747 RESID 44 (Y): CA 58.652 58.652 57.983 0.669 RESID 44 (Y): CB 37.603 37.603 37.650 -0.047 RESID 44 (Y): H 7.712 7.712 8.579 -0.867 RESID 45 (I): N 120.711 120.711 117.096 3.615 RESID 45 (I): HA 3.943 3.943 4.016 -0.072 RESID 45 (I): C 173.895 173.895 175.488 -1.593 RESID 45 (I): CA 61.254 61.254 60.349 0.905 RESID 45 (I): CB 38.574 38.574 35.532 3.042 RESID 45 (I): H 7.466 7.466 7.363 0.103 RESID 46 (R): N 124.912 124.912 122.115 2.797 RESID 46 (R): HA 4.384 4.384 4.352 0.032 RESID 46 (R): C 174.759 174.759 175.921 -1.162 RESID 46 (R): CA 55.534 55.534 54.828 0.706 RESID 46 (R): CB 30.762 30.762 31.601 -0.839 RESID 46 (R): H 8.077 8.077 7.738 0.339 RESID 47 (I): N 125.326 125.326 122.758 2.568 RESID 47 (I): HA 4.024 4.024 4.000 0.024 RESID 47 (I): C 173.922 173.922 175.247 -1.325 RESID 47 (I): CA 60.862 60.862 60.989 -0.127 RESID 47 (I): CB 37.726 37.726 37.944 -0.218 RESID 47 (I): H 7.966 7.966 8.338 -0.372 RESID 48 (L): N 128.989 128.989 128.989 0.000 RESID 48 (L): HA 4.864 4.864 4.948 -0.084 RESID 48 (L): C 174.217 174.217 174.644 -0.427 RESID 48 (L): CA 51.715 51.715 51.414 0.301 RESID 48 (L): CB 43.523 43.523 43.834 -0.311 RESID 48 (L): H 8.765 8.765 8.176 0.589 RESID 49 (P): HA 3.858 3.858 4.284 -0.426 RESID 49 (P): C 176.960 176.960 177.637 -0.677 RESID 49 (P): CA 63.941 63.941 64.041 -0.100 RESID 49 (P): CB 31.256 31.256 31.624 -0.368 RESID 50 (G): N 114.638 114.638 114.745 -0.107 RESID 50 (G): C 174.448 174.448 174.501 -0.053 RESID 50 (G): CA 44.707 44.707 44.757 -0.050 RESID 50 (G): H 9.317 9.317 9.209 0.108 RESID 51 (D): N 121.882 121.882 122.222 -0.340 RESID 51 (D): HA 4.533 4.533 4.886 -0.353 RESID 51 (D): C 175.327 175.327 174.335 0.992 RESID 51 (D): CA 55.393 55.393 53.643 1.750 RESID 51 (D): CB 41.197 41.197 42.973 -1.776 RESID 51 (D): H 8.099 8.099 7.939 0.160 RESID 52 (K): N 121.338 121.338 121.719 -0.381 RESID 52 (K): HA 5.087 5.087 5.094 -0.007 RESID 52 (K): C 176.315 176.315 175.388 0.927 RESID 52 (K): CA 54.652 54.652 55.054 -0.402 RESID 52 (K): CB 32.597 32.597 34.326 -1.729 RESID 52 (K): H 8.410 8.410 8.513 -0.103 RESID 53 (V): N 114.761 114.761 121.060 -6.299 RESID 53 (V): HA 5.250 5.250 4.728 0.522 RESID 53 (V): C 174.278 174.278 174.076 0.202 RESID 53 (V): CA 57.980 57.980 59.252 -1.272 RESID 53 (V): CB 36.262 36.262 35.317 0.945 RESID 53 (V): H 8.693 8.693 9.224 -0.531 RESID 54 (T): N 117.231 117.231 118.470 -1.239 RESID 54 (T): HA 4.837 4.837 4.878 -0.041 RESID 54 (T): C 173.923 173.923 173.256 0.667 RESID 54 (T): CA 62.448 62.448 62.724 -0.276 RESID 54 (T): CB 69.891 69.891 69.781 0.110 RESID 54 (T): H 8.296 8.296 8.785 -0.489 RESID 55 (V): N 124.203 124.203 126.654 -2.451 RESID 55 (V): HA 4.832 4.832 4.867 -0.035 RESID 55 (V): C 174.106 174.106 173.474 0.632 RESID 55 (V): CA 59.551 59.551 59.469 0.082 RESID 55 (V): CB 34.576 34.576 35.749 -1.173 RESID 55 (V): H 9.331 9.331 9.288 0.043 RESID 56 (E): N 123.984 123.984 127.920 -3.936 RESID 56 (E): HA 5.220 5.220 5.094 0.126 RESID 56 (E): C 176.645 176.645 175.371 1.274 RESID 56 (E): CA 54.402 54.402 54.605 -0.203 RESID 56 (E): CB 32.700 32.700 30.936 1.764 RESID 56 (E): H 9.143 9.143 9.248 -0.105 RESID 57 (M): N 123.465 123.465 121.513 1.952 RESID 57 (M): HA 4.795 4.795 5.022 -0.227 RESID 57 (M): C 174.899 174.899 175.028 -0.129 RESID 57 (M): CA 54.339 54.339 54.149 0.190 RESID 57 (M): CB 36.252 36.252 37.066 -0.813 RESID 57 (M): H 9.173 9.173 9.073 0.100 RESID 58 (S): N 117.390 117.390 115.764 1.626 RESID 58 (S): HA 5.039 5.039 4.819 0.220 RESID 58 (S): C 174.693 174.693 174.235 0.458 RESID 58 (S): CA 54.932 54.932 55.983 -1.051 RESID 58 (S): CB 64.587 64.587 62.675 1.912 RESID 58 (S): H 9.184 9.184 8.868 0.316 RESID 59 (P): HA 4.106 4.106 4.306 -0.200 RESID 59 (P): C 176.290 176.290 176.909 -0.619 RESID 59 (P): CA 63.853 63.853 64.697 -0.844 RESID 59 (P): CB 31.766 31.766 31.870 -0.104 RESID 60 (Y): N 113.938 113.938 117.515 -3.577 RESID 60 (Y): HA 4.489 4.489 4.469 0.020 RESID 60 (Y): C 175.439 175.439 175.824 -0.385 RESID 60 (Y): CA 57.342 57.342 59.477 -2.135 RESID 60 (Y): CB 38.293 38.293 39.265 -0.972 RESID 60 (Y): H 7.307 7.307 8.308 -1.001 RESID 61 (D): N 118.283 118.283 118.654 -0.371 RESID 61 (D): HA 4.767 4.767 4.542 0.225 RESID 61 (D): C 174.996 174.996 175.989 -0.993 RESID 61 (D): CA 53.842 53.842 54.691 -0.848 RESID 61 (D): CB 41.422 41.422 42.362 -0.940 RESID 61 (D): H 7.418 7.418 7.737 -0.319 RESID 62 (L): N 124.044 124.044 117.867 6.177 RESID 62 (L): HA 4.487 4.487 3.977 0.510 RESID 62 (L): C 177.109 177.109 175.984 1.125 RESID 62 (L): CA 55.230 55.230 55.982 -0.752 RESID 62 (L): CB 40.930 40.930 41.627 -0.696 RESID 62 (L): H 8.743 8.743 8.295 0.448 RESID 63 (T): N 107.624 107.624 110.121 -2.497 RESID 63 (T): HA 4.608 4.608 4.330 0.278 RESID 63 (T): C 174.873 174.873 173.002 1.871 RESID 63 (T): CA 62.686 62.686 61.570 1.116 RESID 63 (T): CB 70.393 70.393 69.246 1.147 RESID 63 (T): H 8.415 8.415 8.097 0.318 RESID 64 (R): N 120.138 120.138 120.816 -0.678 RESID 64 (R): HA 5.619 5.619 5.607 0.012 RESID 64 (R): C 174.858 174.858 174.310 0.548 RESID 64 (R): CA 54.218 54.218 54.147 0.071 RESID 64 (R): CB 34.526 34.526 33.436 1.090 RESID 64 (R): H 7.200 7.200 7.677 -0.477 RESID 65 (G): N 106.034 106.034 110.907 -4.873 RESID 65 (G): C 171.075 171.075 171.767 -0.692 RESID 65 (G): CA 45.353 45.353 45.678 -0.325 RESID 65 (G): H 8.618 8.618 7.959 0.659 RESID 66 (R): N 118.635 118.635 119.271 -0.636 RESID 66 (R): HA 4.986 4.986 5.484 -0.498 RESID 66 (R): C 175.345 175.345 174.762 0.583 RESID 66 (R): CA 53.691 53.691 54.506 -0.815 RESID 66 (R): CB 33.411 33.411 34.784 -1.373 RESID 66 (R): H 8.621 8.621 8.905 -0.284 RESID 67 (I): N 125.220 125.220 127.659 -2.439 RESID 67 (I): HA 4.402 4.402 4.510 -0.108 RESID 67 (I): C 176.084 176.084 176.641 -0.557 RESID 67 (I): CA 62.299 62.299 61.886 0.413 RESID 67 (I): CB 39.359 39.359 37.700 1.659 RESID 67 (I): H 9.083 9.083 8.941 0.142 RESID 68 (T): N 117.584 117.584 120.986 -3.402 RESID 68 (T): HA 4.435 4.435 4.435 0.000 RESID 68 (T): C 174.406 174.406 174.560 -0.154 RESID 68 (T): CA 61.164 61.164 62.260 -1.096 RESID 68 (T): CB 69.514 69.514 70.590 -1.076 RESID 68 (T): H 8.691 8.691 8.565 0.126 RESID 69 (Y): N 120.904 120.904 121.206 -0.302 RESID 69 (Y): HA 4.353 4.353 4.709 -0.356 RESID 69 (Y): C 172.657 172.657 173.018 -0.361 RESID 69 (Y): CA 58.734 58.734 58.175 0.559 RESID 69 (Y): CB 41.431 41.431 42.128 -0.697 RESID 69 (Y): H 7.479 7.479 7.494 -0.015 RESID 70 (R): N 125.781 125.781 125.940 -0.159 RESID 70 (R): HA 4.691 4.691 4.342 0.349 RESID 70 (R): C 174.016 174.016 173.696 0.320 RESID 70 (R): CA 54.661 54.661 54.425 0.236 RESID 70 (R): CB 31.816 31.816 30.037 1.780 RESID 70 (R): H 7.439 7.439 8.132 -0.693 RESID 71 (Y): N 124.942 124.942 125.754 -0.812 RESID 71 (Y): HA 4.251 4.251 4.221 0.030 RESID 71 (Y): C 175.278 175.278 174.482 0.796 RESID 71 (Y): CA 58.445 58.445 59.087 -0.642 RESID 71 (Y): CB 38.803 38.803 40.316 -1.513 RESID 71 (Y): H 8.478 8.478 8.392 0.086 N HA C CA CB H RESID 6 (V): -3.235 0.330 0.201 0.151 1.149 0.420 RESID 7 (I): -0.063 0.058 -0.513 -0.685 2.124 0.438 RESID 8 (E): -3.870 -0.042 0.045 -0.660 2.108 -0.463 RESID 9 (L): 0.323 -0.034 -1.308 0.506 0.907 -0.073 RESID 10 (E): 1.357 -0.169 0.423 0.643 -1.096 0.140 RESID 11 (G): 0.678 ----- -0.661 0.268 ----- 0.147 RESID 12 (T): -1.733 -0.006 0.428 -0.897 0.671 -0.397 RESID 13 (V): -0.314 -0.648 0.890 3.482 -1.451 0.192 RESID 14 (L): 3.660 -0.250 -0.280 0.669 0.995 0.935 RESID 15 (D): -6.331 0.049 0.646 0.311 0.531 -0.177 RESID 16 (T): 2.945 0.056 -1.166 -0.469 -0.042 0.643 RESID 17 (L): 0.098 -0.095 -0.261 1.476 -0.093 -0.182 RESID 18 (P): ----- 0.114 -0.828 -0.356 0.253 ----- RESID 19 (N): -3.701 -0.070 -0.669 0.492 -0.959 -0.197 RESID 20 (A): 1.546 0.158 -0.427 -0.095 -1.039 0.352 RESID 21 (M): -3.305 0.103 -0.089 0.261 0.936 -0.837 RESID 22 (F): -2.553 0.077 0.559 0.083 -0.429 -0.422 RESID 23 (K): -2.056 0.270 1.061 -0.266 0.859 -0.593 RESID 24 (V): 2.603 0.083 -0.950 0.490 0.827 0.167 RESID 25 (E): 2.302 -0.397 0.410 0.664 -0.584 -0.031 RESID 26 (L): 0.393 0.448 0.578 -1.220 1.118 -0.207 RESID 27 (E): -1.741 0.169 -2.002 -0.735 0.678 0.392 RESID 28 (N): -1.429 -0.109 0.023 -0.702 -1.572 -0.681 RESID 29 (G): -0.112 ----- 0.786 -0.090 ----- -1.298 RESID 30 (H): -1.219 -0.123 -0.061 0.427 -1.601 -0.260 RESID 31 (E): -1.192 0.066 0.644 0.037 0.562 0.087 RESID 32 (I): 2.820 -0.136 0.552 -0.105 1.326 0.018 RESID 33 (L): -1.147 0.049 0.311 0.228 0.779 -0.495 RESID 34 (A): -0.125 0.053 0.409 0.206 0.001 0.388 RESID 35 (H): -2.086 -0.118 -0.148 -0.409 -0.895 -0.704 RESID 36 (V): -0.621 0.104 -0.118 1.052 0.498 1.472 RESID 37 (S): 1.448 -0.043 -1.062 -0.316 0.230 0.245 RESID 38 (G): 13.288 ----- -0.708 -0.009 ----- -0.146 RESID 39 (K): -1.887 -0.138 -0.620 -0.626 0.433 0.709 RESID 40 (I): -0.982 0.317 -0.162 -2.337 -0.032 0.009 RESID 41 (R): 3.364 0.090 -1.428 -1.338 -0.741 0.214 RESID 42 (M): 1.857 -0.055 -1.843 -0.402 0.148 0.084 RESID 43 (N): 0.520 -0.273 -1.454 0.798 -1.204 -0.138 RESID 44 (Y): 1.156 -0.270 -0.747 0.669 -0.047 -0.867 RESID 45 (I): 3.615 -0.072 -1.593 0.905 3.042 0.103 RESID 46 (R): 2.797 0.032 -1.162 0.706 -0.839 0.339 RESID 47 (I): 2.568 0.024 -1.325 -0.127 -0.218 -0.372 RESID 48 (L): 0.000 -0.084 -0.427 0.301 -0.311 0.589 RESID 49 (P): ----- -0.426 -0.677 -0.100 -0.368 ----- RESID 50 (G): -0.107 ----- -0.053 -0.050 ----- 0.108 RESID 51 (D): -0.340 -0.353 0.992 1.750 -1.776 0.160 RESID 52 (K): -0.381 -0.007 0.927 -0.402 -1.729 -0.103 RESID 53 (V): -6.299 0.522 0.202 -1.272 0.945 -0.531 RESID 54 (T): -1.239 -0.041 0.667 -0.276 0.110 -0.489 RESID 55 (V): -2.451 -0.035 0.632 0.082 -1.173 0.043 RESID 56 (E): -3.936 0.126 1.274 -0.203 1.764 -0.105 RESID 57 (M): 1.952 -0.227 -0.129 0.190 -0.813 0.100 RESID 58 (S): 1.626 0.220 0.458 -1.051 1.912 0.316 RESID 59 (P): ----- -0.200 -0.619 -0.844 -0.104 ----- RESID 60 (Y): -3.577 0.020 -0.385 -2.135 -0.972 -1.001 RESID 61 (D): -0.371 0.225 -0.993 -0.848 -0.940 -0.319 RESID 62 (L): 6.177 0.510 1.125 -0.752 -0.696 0.448 RESID 63 (T): -2.497 0.278 1.871 1.116 1.147 0.318 RESID 64 (R): -0.678 0.012 0.548 0.071 1.090 -0.477 RESID 65 (G): -4.873 ----- -0.692 -0.325 ----- 0.659 RESID 66 (R): -0.636 -0.498 0.583 -0.815 -1.373 -0.284 RESID 67 (I): -2.439 -0.108 -0.557 0.413 1.659 0.142 RESID 68 (T): -3.402 0.000 -0.154 -1.096 -1.076 0.126 RESID 69 (Y): -0.302 -0.356 -0.361 0.559 -0.697 -0.015 RESID 70 (R): -0.159 0.349 0.320 0.236 1.780 -0.693 RESID 71 (Y): -0.812 0.030 0.796 -0.642 -1.513 0.086 DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 64 Average Difference: 0.175 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 72 Average Difference: -0.052 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 67 Average Difference: 0.129 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 67 Average Difference: 0.049 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 62 Average Difference: -0.078 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 64 Average Difference: 0.032 +/- 0.478 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 119.364 2.272 RESID 5 (D): HA 4.581 4.581 4.616 -0.035 RESID 5 (D): C 175.317 175.317 175.493 -0.176 RESID 5 (D): CA 54.687 54.687 55.222 -0.535 RESID 5 (D): CB 41.260 41.260 41.667 -0.407 RESID 5 (D): H 8.370 8.370 8.877 -0.507 RESID 6 (V): N 116.054 116.054 117.949 -1.895 RESID 6 (V): HA 4.555 4.555 4.277 0.278 RESID 6 (V): C 174.969 174.969 174.987 -0.018 RESID 6 (V): CA 60.949 60.949 60.534 0.415 RESID 6 (V): CB 35.032 35.032 33.704 1.328 RESID 6 (V): H 7.702 7.702 7.605 0.097 RESID 7 (I): N 123.240 123.240 125.120 -1.880 RESID 7 (I): HA 4.382 4.382 4.367 0.015 RESID 7 (I): C 174.177 174.177 174.708 -0.531 RESID 7 (I): CA 60.100 60.100 58.924 1.176 RESID 7 (I): CB 40.712 40.712 38.354 2.358 RESID 7 (I): H 8.748 8.748 9.110 -0.362 RESID 8 (E): N 124.266 124.266 127.483 -3.217 RESID 8 (E): HA 5.350 5.350 5.196 0.154 RESID 8 (E): C 175.592 175.592 175.232 0.360 RESID 8 (E): CA 54.724 54.724 55.090 -0.366 RESID 8 (E): CB 33.510 33.510 30.627 2.883 RESID 8 (E): H 8.236 8.236 8.688 -0.452 RESID 9 (L): N 125.462 125.462 125.018 0.444 RESID 9 (L): HA 4.777 4.777 4.838 -0.061 RESID 9 (L): C 174.654 174.654 175.576 -0.922 RESID 9 (L): CA 53.872 53.872 53.545 0.327 RESID 9 (L): CB 47.173 47.173 46.578 0.595 RESID 9 (L): H 8.947 8.947 9.247 -0.300 RESID 10 (E): N 119.884 119.884 119.737 0.147 RESID 10 (E): HA 5.176 5.176 5.703 -0.527 RESID 10 (E): C 176.424 176.424 176.063 0.361 RESID 10 (E): CA 55.272 55.272 54.255 1.017 RESID 10 (E): CB 31.815 31.815 33.605 -1.790 RESID 10 (E): H 8.697 8.697 8.625 0.072 RESID 11 (G): N 107.302 107.302 109.006 -1.704 RESID 11 (G): C 171.493 171.493 172.374 -0.881 RESID 11 (G): CA 45.682 45.682 45.532 0.150 RESID 11 (G): H 8.896 8.896 8.089 0.807 RESID 12 (T): N 115.723 115.723 116.731 -1.008 RESID 12 (T): HA 5.057 5.057 5.013 0.044 RESID 12 (T): C 174.347 174.347 173.317 1.030 RESID 12 (T): CA 61.226 61.226 61.589 -0.363 RESID 12 (T): CB 71.245 71.245 70.935 0.310 RESID 12 (T): H 8.551 8.551 8.646 -0.095 RESID 13 (V): N 127.141 127.141 127.141 0.000 RESID 13 (V): HA 3.800 3.800 4.242 -0.442 RESID 13 (V): C 175.760 175.760 174.889 0.871 RESID 13 (V): CA 64.518 64.518 60.970 3.548 RESID 13 (V): CB 31.555 31.555 32.918 -1.363 RESID 13 (V): H 9.135 9.135 8.695 0.440 RESID 14 (L): N 129.942 129.942 125.997 3.945 RESID 14 (L): HA 4.550 4.550 4.817 -0.267 RESID 14 (L): C 176.277 176.277 176.747 -0.470 RESID 14 (L): CA 55.675 55.675 55.087 0.588 RESID 14 (L): CB 44.004 44.004 42.979 1.025 RESID 14 (L): H 9.536 9.536 8.174 1.362 RESID 15 (D): N 113.621 113.621 120.480 -6.859 RESID 15 (D): HA 4.978 4.978 5.013 -0.035 RESID 15 (D): C 174.864 174.864 175.214 -0.350 RESID 15 (D): CA 53.317 53.317 53.387 -0.070 RESID 15 (D): CB 44.770 44.770 44.157 0.613 RESID 15 (D): H 7.609 7.609 7.902 -0.293 RESID 16 (T): N 115.901 115.901 112.925 2.976 RESID 16 (T): HA 4.298 4.298 4.498 -0.200 RESID 16 (T): C 172.704 172.704 173.547 -0.843 RESID 16 (T): CA 60.251 60.251 61.384 -1.133 RESID 16 (T): CB 69.494 69.494 69.488 0.006 RESID 16 (T): H 8.841 8.841 8.374 0.467 RESID 17 (L): N 125.747 125.747 124.893 0.854 RESID 17 (L): HA 4.683 4.683 4.806 -0.123 RESID 17 (L): C 174.509 174.509 175.376 -0.867 RESID 17 (L): CA 52.794 52.794 51.166 1.627 RESID 17 (L): CB 42.581 42.581 42.563 0.018 RESID 17 (L): H 7.913 7.913 8.169 -0.256 RESID 18 (P): HA 4.324 4.324 4.221 0.103 RESID 18 (P): C 175.973 175.973 176.869 -0.896 RESID 18 (P): CA 63.149 63.149 63.281 -0.132 RESID 18 (P): CB 32.228 32.228 32.065 0.163 RESID 19 (N): N 115.147 115.147 118.783 -3.636 RESID 19 (N): HA 4.231 4.231 4.286 -0.055 RESID 19 (N): C 174.180 174.180 174.803 -0.623 RESID 19 (N): CA 54.099 54.099 53.634 0.465 RESID 19 (N): CB 36.910 36.910 37.894 -0.984 RESID 19 (N): H 8.598 8.598 8.792 -0.194 RESID 20 (A): N 116.191 116.191 114.974 1.217 RESID 20 (A): HA 3.801 3.801 3.630 0.171 RESID 20 (A): C 174.990 174.990 175.610 -0.620 RESID 20 (A): CA 52.956 52.956 53.131 -0.175 RESID 20 (A): CB 16.543 16.543 17.581 -1.038 RESID 20 (A): H 8.335 8.335 8.004 0.331 RESID 21 (M): N 113.560 113.560 117.211 -3.651 RESID 21 (M): HA 5.124 5.124 5.185 -0.061 RESID 21 (M): C 175.205 175.205 175.074 0.131 RESID 21 (M): CA 54.597 54.597 54.410 0.187 RESID 21 (M): CB 35.150 35.150 34.366 0.784 RESID 21 (M): H 6.302 6.302 7.130 -0.828 RESID 22 (F): N 117.199 117.199 119.437 -2.238 RESID 22 (F): HA 4.918 4.918 4.846 0.072 RESID 22 (F): C 174.697 174.697 174.038 0.659 RESID 22 (F): CA 57.132 57.132 57.110 0.022 RESID 22 (F): CB 43.134 43.134 43.561 -0.427 RESID 22 (F): H 9.007 9.007 9.443 -0.436 RESID 23 (K): N 122.934 122.934 124.938 -2.004 RESID 23 (K): HA 5.117 5.117 4.973 0.144 RESID 23 (K): C 175.853 175.853 174.939 0.914 RESID 23 (K): CA 55.596 55.596 55.572 0.024 RESID 23 (K): CB 34.022 34.022 33.393 0.629 RESID 23 (K): H 8.340 8.340 8.837 -0.497 RESID 24 (V): N 128.487 128.487 127.033 1.454 RESID 24 (V): HA 4.641 4.641 4.483 0.158 RESID 24 (V): C 173.199 173.199 174.456 -1.257 RESID 24 (V): CA 60.705 60.705 61.269 -0.564 RESID 24 (V): CB 35.609 35.609 34.486 1.123 RESID 24 (V): H 9.123 9.123 8.775 0.348 RESID 25 (E): N 127.440 127.440 124.909 2.531 RESID 25 (E): HA 4.713 4.713 5.064 -0.351 RESID 25 (E): C 176.358 176.358 176.105 0.253 RESID 25 (E): CA 54.907 54.907 54.622 0.285 RESID 25 (E): CB 31.639 31.639 32.033 -0.394 RESID 25 (E): H 9.017 9.017 8.705 0.312 RESID 26 (L): N 128.629 128.629 125.111 3.518 RESID 26 (L): HA 4.804 4.804 4.230 0.574 RESID 26 (L): C 179.339 179.339 178.559 0.780 RESID 26 (L): CA 54.822 54.822 55.942 -1.120 RESID 26 (L): CB 43.568 43.568 42.385 1.183 RESID 26 (L): H 9.101 9.101 9.062 0.039 RESID 27 (E): N 119.613 119.613 122.475 -2.862 RESID 27 (E): HA 4.162 4.162 4.072 0.090 RESID 27 (E): C 175.724 175.724 177.417 -1.693 RESID 27 (E): CA 58.389 58.389 58.851 -0.462 RESID 27 (E): CB 29.682 29.682 29.007 0.675 RESID 27 (E): H 8.794 8.794 8.769 0.025 RESID 28 (N): N 114.625 114.625 116.579 -1.954 RESID 28 (N): HA 4.611 4.611 4.695 -0.084 RESID 28 (N): C 176.299 176.299 176.210 0.089 RESID 28 (N): CA 52.481 52.481 53.329 -0.848 RESID 28 (N): CB 37.706 37.706 39.160 -1.454 RESID 28 (N): H 7.183 7.183 7.825 -0.642 RESID 29 (G): N 107.903 107.903 107.587 0.316 RESID 29 (G): C 174.243 174.243 173.700 0.543 RESID 29 (G): CA 45.307 45.307 45.382 -0.075 RESID 29 (G): H 6.899 6.899 8.282 -1.383 RESID 30 (H): N 118.953 118.953 118.890 0.063 RESID 30 (H): HA 4.664 4.664 4.746 -0.082 RESID 30 (H): C 173.476 173.476 174.059 -0.583 RESID 30 (H): CA 55.947 55.947 54.263 1.684 RESID 30 (H): CB 30.161 30.161 31.398 -1.237 RESID 30 (H): H 7.739 7.739 8.024 -0.285 RESID 31 (E): N 123.512 123.512 121.974 1.538 RESID 31 (E): HA 5.241 5.241 4.410 0.831 RESID 31 (E): C 176.181 176.181 175.436 0.745 RESID 31 (E): CA 55.088 55.088 55.207 -0.119 RESID 31 (E): CB 31.883 31.883 30.755 1.128 RESID 31 (E): H 8.495 8.495 8.098 0.397 RESID 32 (I): N 117.654 117.654 115.486 2.168 RESID 32 (I): HA 4.714 4.714 4.775 -0.061 RESID 32 (I): C 174.438 174.438 173.920 0.518 RESID 32 (I): CA 59.190 59.190 59.641 -0.451 RESID 32 (I): CB 43.234 43.234 41.517 1.718 RESID 32 (I): H 9.005 9.005 8.807 0.198 RESID 33 (L): N 122.166 122.166 125.520 -3.354 RESID 33 (L): HA 5.217 5.217 5.097 0.120 RESID 33 (L): C 176.190 176.190 175.957 0.233 RESID 33 (L): CA 53.843 53.843 53.641 0.202 RESID 33 (L): CB 43.758 43.758 43.080 0.678 RESID 33 (L): H 7.713 7.713 8.574 -0.861 RESID 34 (A): N 125.096 125.096 125.829 -0.733 RESID 34 (A): HA 5.492 5.492 5.525 -0.033 RESID 34 (A): C 175.700 175.700 175.336 0.364 RESID 34 (A): CA 50.257 50.257 49.968 0.290 RESID 34 (A): CB 23.151 23.151 23.225 -0.074 RESID 34 (A): H 9.442 9.442 9.284 0.158 RESID 35 (H): N 117.670 117.670 120.056 -2.386 RESID 35 (H): HA 5.508 5.508 5.562 -0.054 RESID 35 (H): C 174.787 174.787 175.245 -0.458 RESID 35 (H): CA 54.429 54.429 54.713 -0.284 RESID 35 (H): CB 33.178 33.178 33.752 -0.574 RESID 35 (H): H 7.751 7.751 8.861 -1.110 RESID 36 (V): N 119.236 119.236 122.435 -3.199 RESID 36 (V): HA 4.402 4.402 4.445 -0.043 RESID 36 (V): C 175.551 175.551 175.558 -0.007 RESID 36 (V): CA 62.333 62.333 60.976 1.357 RESID 36 (V): CB 33.389 33.389 32.809 0.580 RESID 36 (V): H 9.217 9.217 7.693 1.524 RESID 37 (S): N 119.884 119.884 118.868 1.016 RESID 37 (S): HA 4.425 4.425 4.347 0.078 RESID 37 (S): C 175.003 175.003 176.053 -1.050 RESID 37 (S): CA 57.971 57.971 58.609 -0.638 RESID 37 (S): CB 64.761 64.761 64.436 0.325 RESID 37 (S): H 8.375 8.375 8.365 0.010 RESID 38 (G): N 122.166 122.166 109.272 12.894 RESID 38 (G): C 175.253 175.253 176.007 -0.754 RESID 38 (G): CA 46.755 46.755 46.880 -0.125 RESID 38 (G): H 8.822 8.822 8.951 -0.129 RESID 39 (K): N 120.070 120.070 122.000 -1.930 RESID 39 (K): HA 4.057 4.057 4.130 -0.073 RESID 39 (K): C 177.734 177.734 178.450 -0.716 RESID 39 (K): CA 58.036 58.036 58.745 -0.709 RESID 39 (K): CB 32.988 32.988 32.529 0.459 RESID 39 (K): H 8.135 8.135 7.392 0.743 RESID 40 (I): N 117.925 117.925 119.797 -1.872 RESID 40 (I): HA 4.030 4.030 3.613 0.417 RESID 40 (I): C 176.736 176.736 177.806 -1.070 RESID 40 (I): CA 61.757 61.757 64.835 -3.078 RESID 40 (I): CB 37.802 37.802 37.873 -0.071 RESID 40 (I): H 7.416 7.416 7.432 -0.016 RESID 41 (R): N 122.141 122.141 119.783 2.358 RESID 41 (R): HA 4.106 4.106 3.959 0.147 RESID 41 (R): C 177.543 177.543 178.942 -1.399 RESID 41 (R): CA 58.036 58.036 59.467 -1.431 RESID 41 (R): CB 30.110 30.110 30.315 -0.205 RESID 41 (R): H 7.912 7.912 7.800 0.112 RESID 42 (M): N 118.223 118.223 115.947 2.276 RESID 42 (M): HA 4.281 4.281 4.137 0.144 RESID 42 (M): C 175.862 175.862 178.023 -2.161 RESID 42 (M): CA 56.299 56.299 56.030 0.269 RESID 42 (M): CB 32.465 32.465 32.004 0.461 RESID 42 (M): H 8.090 8.090 7.789 0.301 RESID 43 (N): N 117.020 117.020 116.103 0.917 RESID 43 (N): HA 4.622 4.622 4.670 -0.048 RESID 43 (N): C 174.616 174.616 174.977 -0.361 RESID 43 (N): CA 53.276 53.276 53.355 -0.079 RESID 43 (N): CB 38.831 38.831 39.262 -0.431 RESID 43 (N): H 7.843 7.843 7.832 0.011 RESID 44 (Y): N 117.998 117.998 112.821 5.177 RESID 44 (Y): HA 4.347 4.347 4.122 0.225 RESID 44 (Y): C 175.211 175.211 175.989 -0.778 RESID 44 (Y): CA 58.652 58.652 59.458 -0.806 RESID 44 (Y): CB 37.603 37.603 35.610 1.993 RESID 44 (Y): H 7.712 7.712 7.265 0.447 RESID 45 (I): N 120.711 120.711 116.665 4.046 RESID 45 (I): HA 3.943 3.943 4.311 -0.368 RESID 45 (I): C 173.895 173.895 175.339 -1.444 RESID 45 (I): CA 61.254 61.254 60.343 0.911 RESID 45 (I): CB 38.574 38.574 35.470 3.104 RESID 45 (I): H 7.466 7.466 7.397 0.069 RESID 46 (R): N 124.912 124.912 123.693 1.219 RESID 46 (R): HA 4.384 4.384 4.361 0.023 RESID 46 (R): C 174.759 174.759 175.604 -0.845 RESID 46 (R): CA 55.534 55.534 55.875 -0.341 RESID 46 (R): CB 30.762 30.762 30.894 -0.132 RESID 46 (R): H 8.077 8.077 8.131 -0.054 RESID 47 (I): N 125.326 125.326 120.682 4.644 RESID 47 (I): HA 4.024 4.024 4.307 -0.283 RESID 47 (I): C 173.922 173.922 175.401 -1.479 RESID 47 (I): CA 60.862 60.862 58.840 2.022 RESID 47 (I): CB 37.726 37.726 37.020 0.706 RESID 47 (I): H 7.966 7.966 8.214 -0.248 RESID 48 (L): N 128.989 128.989 128.311 0.678 RESID 48 (L): HA 4.864 4.864 4.968 -0.104 RESID 48 (L): C 174.217 174.217 174.240 -0.023 RESID 48 (L): CA 51.715 51.715 51.027 0.688 RESID 48 (L): CB 43.523 43.523 45.769 -2.246 RESID 48 (L): H 8.765 8.765 9.503 -0.738 RESID 49 (P): HA 3.858 3.858 4.312 -0.455 RESID 49 (P): C 176.960 176.960 177.221 -0.261 RESID 49 (P): CA 63.941 63.941 64.341 -0.400 RESID 49 (P): CB 31.256 31.256 31.446 -0.190 RESID 50 (G): N 114.638 114.638 114.309 0.329 RESID 50 (G): C 174.448 174.448 174.402 0.046 RESID 50 (G): CA 44.707 44.707 44.670 0.037 RESID 50 (G): H 9.317 9.317 9.028 0.289 RESID 51 (D): N 121.882 121.882 123.190 -1.308 RESID 51 (D): HA 4.533 4.533 4.670 -0.137 RESID 51 (D): C 175.327 175.327 175.188 0.139 RESID 51 (D): CA 55.393 55.393 54.730 0.664 RESID 51 (D): CB 41.197 41.197 41.979 -0.782 RESID 51 (D): H 8.099 8.099 8.405 -0.306 RESID 52 (K): N 121.338 121.338 118.848 2.490 RESID 52 (K): HA 5.087 5.087 5.206 -0.119 RESID 52 (K): C 176.315 176.315 175.681 0.634 RESID 52 (K): CA 54.652 54.652 54.826 -0.174 RESID 52 (K): CB 32.597 32.597 34.646 -2.049 RESID 52 (K): H 8.410 8.410 8.085 0.325 RESID 53 (V): N 114.761 114.761 117.414 -2.653 RESID 53 (V): HA 5.250 5.250 4.925 0.325 RESID 53 (V): C 174.278 174.278 174.508 -0.230 RESID 53 (V): CA 57.980 57.980 59.902 -1.922 RESID 53 (V): CB 36.262 36.262 35.298 0.964 RESID 53 (V): H 8.693 8.693 8.906 -0.213 RESID 54 (T): N 117.231 117.231 119.893 -2.662 RESID 54 (T): HA 4.837 4.837 4.861 -0.024 RESID 54 (T): C 173.923 173.923 173.169 0.754 RESID 54 (T): CA 62.448 62.448 62.889 -0.440 RESID 54 (T): CB 69.891 69.891 69.585 0.306 RESID 54 (T): H 8.296 8.296 8.859 -0.563 RESID 55 (V): N 124.203 124.203 127.941 -3.738 RESID 55 (V): HA 4.832 4.832 4.761 0.071 RESID 55 (V): C 174.106 174.106 173.688 0.418 RESID 55 (V): CA 59.551 59.551 59.416 0.135 RESID 55 (V): CB 34.576 34.576 34.777 -0.201 RESID 55 (V): H 9.331 9.331 9.296 0.035 RESID 56 (E): N 123.984 123.984 130.046 -6.062 RESID 56 (E): HA 5.220 5.220 5.150 0.070 RESID 56 (E): C 176.645 176.645 175.882 0.763 RESID 56 (E): CA 54.402 54.402 55.412 -1.010 RESID 56 (E): CB 32.700 32.700 30.982 1.718 RESID 56 (E): H 9.143 9.143 9.037 0.106 RESID 57 (M): N 123.465 123.465 121.654 1.811 RESID 57 (M): HA 4.795 4.795 5.014 -0.219 RESID 57 (M): C 174.899 174.899 174.070 0.829 RESID 57 (M): CA 54.339 54.339 53.593 0.746 RESID 57 (M): CB 36.252 36.252 36.375 -0.123 RESID 57 (M): H 9.173 9.173 9.093 0.080 RESID 58 (S): N 117.390 117.390 115.143 2.247 RESID 58 (S): HA 5.039 5.039 4.870 0.169 RESID 58 (S): C 174.693 174.693 174.524 0.169 RESID 58 (S): CA 54.932 54.932 55.542 -0.610 RESID 58 (S): CB 64.587 64.587 63.190 1.397 RESID 58 (S): H 9.184 9.184 8.711 0.473 RESID 59 (P): HA 4.106 4.106 4.355 -0.249 RESID 59 (P): C 176.290 176.290 176.976 -0.686 RESID 59 (P): CA 63.853 63.853 64.936 -1.083 RESID 59 (P): CB 31.766 31.766 31.916 -0.150 RESID 60 (Y): N 113.938 113.938 118.158 -4.220 RESID 60 (Y): HA 4.489 4.489 4.524 -0.035 RESID 60 (Y): C 175.439 175.439 175.857 -0.418 RESID 60 (Y): CA 57.342 57.342 59.264 -1.922 RESID 60 (Y): CB 38.293 38.293 39.555 -1.262 RESID 60 (Y): H 7.307 7.307 8.338 -1.031 RESID 61 (D): N 118.283 118.283 119.545 -1.262 RESID 61 (D): HA 4.767 4.767 4.569 0.198 RESID 61 (D): C 174.996 174.996 176.287 -1.291 RESID 61 (D): CA 53.842 53.842 54.953 -1.111 RESID 61 (D): CB 41.422 41.422 42.677 -1.255 RESID 61 (D): H 7.418 7.418 7.864 -0.447 RESID 62 (L): N 124.044 124.044 115.697 8.347 RESID 62 (L): HA 4.487 4.487 4.010 0.477 RESID 62 (L): C 177.109 177.109 176.336 0.773 RESID 62 (L): CA 55.230 55.230 56.118 -0.888 RESID 62 (L): CB 40.930 40.930 39.914 1.016 RESID 62 (L): H 8.743 8.743 8.270 0.473 RESID 63 (T): N 107.624 107.624 110.190 -2.566 RESID 63 (T): HA 4.608 4.608 4.715 -0.107 RESID 63 (T): C 174.873 174.873 173.122 1.751 RESID 63 (T): CA 62.686 62.686 60.391 2.295 RESID 63 (T): CB 70.393 70.393 69.113 1.280 RESID 63 (T): H 8.415 8.415 8.475 -0.060 RESID 64 (R): N 120.138 120.138 119.167 0.971 RESID 64 (R): HA 5.619 5.619 5.782 -0.163 RESID 64 (R): C 174.858 174.858 174.918 -0.060 RESID 64 (R): CA 54.218 54.218 53.025 1.193 RESID 64 (R): CB 34.526 34.526 34.595 -0.069 RESID 64 (R): H 7.200 7.200 7.589 -0.389 RESID 65 (G): N 106.034 106.034 105.866 0.168 RESID 65 (G): C 171.075 171.075 171.897 -0.822 RESID 65 (G): CA 45.353 45.353 45.780 -0.427 RESID 65 (G): H 8.618 8.618 8.110 0.508 RESID 66 (R): N 118.635 118.635 120.433 -1.798 RESID 66 (R): HA 4.986 4.986 5.576 -0.590 RESID 66 (R): C 175.345 175.345 174.423 0.922 RESID 66 (R): CA 53.691 53.691 53.849 -0.158 RESID 66 (R): CB 33.411 33.411 34.508 -1.097 RESID 66 (R): H 8.621 8.621 8.849 -0.228 RESID 67 (I): N 125.220 125.220 128.071 -2.851 RESID 67 (I): HA 4.402 4.402 5.027 -0.625 RESID 67 (I): C 176.084 176.084 176.239 -0.155 RESID 67 (I): CA 62.299 62.299 60.206 2.093 RESID 67 (I): CB 39.359 39.359 39.111 0.248 RESID 67 (I): H 9.083 9.083 8.985 0.098 RESID 68 (T): N 117.584 117.584 120.122 -2.538 RESID 68 (T): HA 4.435 4.435 4.530 -0.095 RESID 68 (T): C 174.406 174.406 174.462 -0.056 RESID 68 (T): CA 61.164 61.164 62.170 -1.006 RESID 68 (T): CB 69.514 69.514 70.129 -0.615 RESID 68 (T): H 8.691 8.691 8.319 0.372 RESID 69 (Y): N 120.904 120.904 122.019 -1.115 RESID 69 (Y): HA 4.353 4.353 4.756 -0.403 RESID 69 (Y): C 172.657 172.657 173.322 -0.665 RESID 69 (Y): CA 58.734 58.734 57.945 0.789 RESID 69 (Y): CB 41.431 41.431 41.748 -0.317 RESID 69 (Y): H 7.479 7.479 7.481 -0.002 RESID 70 (R): N 125.781 125.781 125.523 0.258 RESID 70 (R): HA 4.691 4.691 4.608 0.083 RESID 70 (R): C 174.016 174.016 174.426 -0.410 RESID 70 (R): CA 54.661 54.661 54.353 0.307 RESID 70 (R): CB 31.816 31.816 32.737 -0.921 RESID 70 (R): H 7.439 7.439 7.798 -0.359 RESID 71 (Y): N 124.942 124.942 123.919 1.023 RESID 71 (Y): HA 4.251 4.251 4.396 -0.145 RESID 71 (Y): C 175.278 175.278 175.571 -0.293 RESID 71 (Y): CA 58.445 58.445 59.896 -1.451 RESID 71 (Y): CB 38.803 38.803 38.603 0.200 RESID 71 (Y): H 8.478 8.478 8.259 0.219 N HA C CA CB H RESID 6 (V): -1.895 0.278 -0.018 0.415 1.328 0.097 RESID 7 (I): -1.880 0.015 -0.531 1.176 2.358 -0.362 RESID 8 (E): -3.217 0.154 0.360 -0.366 2.883 -0.452 RESID 9 (L): 0.444 -0.061 -0.922 0.327 0.595 -0.300 RESID 10 (E): 0.147 -0.527 0.361 1.017 -1.790 0.072 RESID 11 (G): -1.704 ----- -0.881 0.150 ----- 0.807 RESID 12 (T): -1.008 0.044 1.030 -0.363 0.310 -0.095 RESID 13 (V): 0.000 -0.442 0.871 3.548 -1.363 0.440 RESID 14 (L): 3.945 -0.267 -0.470 0.588 1.025 1.362 RESID 15 (D): -6.859 -0.035 -0.350 -0.070 0.613 -0.293 RESID 16 (T): 2.976 -0.200 -0.843 -1.133 0.006 0.467 RESID 17 (L): 0.854 -0.123 -0.867 1.627 0.018 -0.256 RESID 18 (P): ----- 0.103 -0.896 -0.132 0.163 ----- RESID 19 (N): -3.636 -0.055 -0.623 0.465 -0.984 -0.194 RESID 20 (A): 1.217 0.171 -0.620 -0.175 -1.038 0.331 RESID 21 (M): -3.651 -0.061 0.131 0.187 0.784 -0.828 RESID 22 (F): -2.238 0.072 0.659 0.022 -0.427 -0.436 RESID 23 (K): -2.004 0.144 0.914 0.024 0.629 -0.497 RESID 24 (V): 1.454 0.158 -1.257 -0.564 1.123 0.348 RESID 25 (E): 2.531 -0.351 0.253 0.285 -0.394 0.312 RESID 26 (L): 3.518 0.574 0.780 -1.120 1.183 0.039 RESID 27 (E): -2.862 0.090 -1.693 -0.462 0.675 0.025 RESID 28 (N): -1.954 -0.084 0.089 -0.848 -1.454 -0.642 RESID 29 (G): 0.316 ----- 0.543 -0.075 ----- -1.383 RESID 30 (H): 0.063 -0.082 -0.583 1.684 -1.237 -0.285 RESID 31 (E): 1.538 0.831 0.745 -0.119 1.128 0.397 RESID 32 (I): 2.168 -0.061 0.518 -0.451 1.718 0.198 RESID 33 (L): -3.354 0.120 0.233 0.202 0.678 -0.861 RESID 34 (A): -0.733 -0.033 0.364 0.290 -0.074 0.158 RESID 35 (H): -2.386 -0.054 -0.458 -0.284 -0.574 -1.110 RESID 36 (V): -3.199 -0.043 -0.007 1.357 0.580 1.524 RESID 37 (S): 1.016 0.078 -1.050 -0.638 0.325 0.010 RESID 38 (G): 12.894 ----- -0.754 -0.125 ----- -0.129 RESID 39 (K): -1.930 -0.073 -0.716 -0.709 0.459 0.743 RESID 40 (I): -1.872 0.417 -1.070 -3.078 -0.071 -0.016 RESID 41 (R): 2.358 0.147 -1.399 -1.431 -0.205 0.112 RESID 42 (M): 2.276 0.144 -2.161 0.269 0.461 0.301 RESID 43 (N): 0.917 -0.048 -0.361 -0.079 -0.431 0.011 RESID 44 (Y): 5.177 0.225 -0.778 -0.806 1.993 0.447 RESID 45 (I): 4.046 -0.368 -1.444 0.911 3.104 0.069 RESID 46 (R): 1.219 0.023 -0.845 -0.341 -0.132 -0.054 RESID 47 (I): 4.644 -0.283 -1.479 2.022 0.706 -0.248 RESID 48 (L): 0.678 -0.104 -0.023 0.688 -2.246 -0.738 RESID 49 (P): ----- -0.455 -0.261 -0.400 -0.190 ----- RESID 50 (G): 0.329 ----- 0.046 0.037 ----- 0.289 RESID 51 (D): -1.308 -0.137 0.139 0.664 -0.782 -0.306 RESID 52 (K): 2.490 -0.119 0.634 -0.174 -2.049 0.325 RESID 53 (V): -2.653 0.325 -0.230 -1.922 0.964 -0.213 RESID 54 (T): -2.662 -0.024 0.754 -0.440 0.306 -0.563 RESID 55 (V): -3.738 0.071 0.418 0.135 -0.201 0.035 RESID 56 (E): -6.062 0.070 0.763 -1.010 1.718 0.106 RESID 57 (M): 1.811 -0.219 0.829 0.746 -0.123 0.080 RESID 58 (S): 2.247 0.169 0.169 -0.610 1.397 0.473 RESID 59 (P): ----- -0.249 -0.686 -1.083 -0.150 ----- RESID 60 (Y): -4.220 -0.035 -0.418 -1.922 -1.262 -1.031 RESID 61 (D): -1.262 0.198 -1.291 -1.111 -1.255 -0.447 RESID 62 (L): 8.347 0.477 0.773 -0.888 1.016 0.473 RESID 63 (T): -2.566 -0.107 1.751 2.295 1.280 -0.060 RESID 64 (R): 0.971 -0.163 -0.060 1.193 -0.069 -0.389 RESID 65 (G): 0.168 ----- -0.822 -0.427 ----- 0.508 RESID 66 (R): -1.798 -0.590 0.922 -0.158 -1.097 -0.228 RESID 67 (I): -2.851 -0.625 -0.155 2.093 0.248 0.098 RESID 68 (T): -2.538 -0.095 -0.056 -1.006 -0.615 0.372 RESID 69 (Y): -1.115 -0.403 -0.665 0.789 -0.317 -0.002 RESID 70 (R): 0.258 0.083 -0.410 0.307 -0.921 -0.359 RESID 71 (Y): 1.023 -0.145 -0.293 -1.451 0.200 0.219 DATA CS_STAT_INFO N RMS: 3.198 ppm Count: 64 Average Difference: 0.044 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 72 Average Difference: -0.046 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 67 Average Difference: 0.203 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 67 Average Difference: 0.015 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 62 Average Difference: -0.163 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 64 Average Difference: 0.032 +/- 0.516 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 121.793 -0.157 RESID 5 (D): HA 4.581 4.581 4.538 0.043 RESID 5 (D): C 175.317 175.317 174.906 0.411 RESID 5 (D): CA 54.687 54.687 56.158 -1.471 RESID 5 (D): CB 41.260 41.260 41.285 -0.025 RESID 5 (D): H 8.370 8.370 8.712 -0.342 RESID 6 (V): N 116.054 116.054 116.808 -0.754 RESID 6 (V): HA 4.555 4.555 4.454 0.101 RESID 6 (V): C 174.969 174.969 174.063 0.906 RESID 6 (V): CA 60.949 60.949 61.044 -0.095 RESID 6 (V): CB 35.032 35.032 35.419 -0.387 RESID 6 (V): H 7.702 7.702 7.460 0.242 RESID 7 (I): N 123.240 123.240 125.126 -1.886 RESID 7 (I): HA 4.382 4.382 4.459 -0.077 RESID 7 (I): C 174.177 174.177 174.906 -0.729 RESID 7 (I): CA 60.100 60.100 60.278 -0.178 RESID 7 (I): CB 40.712 40.712 39.985 0.727 RESID 7 (I): H 8.748 8.748 9.159 -0.411 RESID 8 (E): N 124.266 124.266 127.840 -3.574 RESID 8 (E): HA 5.350 5.350 5.542 -0.192 RESID 8 (E): C 175.592 175.592 175.590 0.002 RESID 8 (E): CA 54.724 54.724 55.352 -0.628 RESID 8 (E): CB 33.510 33.510 31.435 2.075 RESID 8 (E): H 8.236 8.236 8.699 -0.463 RESID 9 (L): N 125.462 125.462 125.177 0.285 RESID 9 (L): HA 4.777 4.777 4.831 -0.054 RESID 9 (L): C 174.654 174.654 175.764 -1.110 RESID 9 (L): CA 53.872 53.872 53.262 0.610 RESID 9 (L): CB 47.173 47.173 46.714 0.459 RESID 9 (L): H 8.947 8.947 8.875 0.072 RESID 10 (E): N 119.884 119.884 119.184 0.700 RESID 10 (E): HA 5.176 5.176 5.505 -0.329 RESID 10 (E): C 176.424 176.424 176.072 0.352 RESID 10 (E): CA 55.272 55.272 55.064 0.208 RESID 10 (E): CB 31.815 31.815 32.099 -0.284 RESID 10 (E): H 8.697 8.697 8.639 0.058 RESID 11 (G): N 107.302 107.302 109.662 -2.360 RESID 11 (G): C 171.493 171.493 172.456 -0.963 RESID 11 (G): CA 45.682 45.682 44.503 1.179 RESID 11 (G): H 8.896 8.896 8.966 -0.070 RESID 12 (T): N 115.723 115.723 116.976 -1.253 RESID 12 (T): HA 5.057 5.057 5.217 -0.160 RESID 12 (T): C 174.347 174.347 173.613 0.734 RESID 12 (T): CA 61.226 61.226 61.557 -0.331 RESID 12 (T): CB 71.245 71.245 71.544 -0.299 RESID 12 (T): H 8.551 8.551 8.916 -0.365 RESID 13 (V): N 127.141 127.141 127.127 0.014 RESID 13 (V): HA 3.800 3.800 4.459 -0.659 RESID 13 (V): C 175.760 175.760 174.440 1.320 RESID 13 (V): CA 64.518 64.518 61.164 3.354 RESID 13 (V): CB 31.555 31.555 32.962 -1.407 RESID 13 (V): H 9.135 9.135 8.748 0.387 RESID 14 (L): N 129.942 129.942 129.088 0.854 RESID 14 (L): HA 4.550 4.550 4.620 -0.070 RESID 14 (L): C 176.277 176.277 177.181 -0.904 RESID 14 (L): CA 55.675 55.675 55.812 -0.137 RESID 14 (L): CB 44.004 44.004 42.980 1.024 RESID 14 (L): H 9.536 9.536 9.095 0.441 RESID 15 (D): N 113.621 113.621 118.337 -4.716 RESID 15 (D): HA 4.978 4.978 5.018 -0.040 RESID 15 (D): C 174.864 174.864 175.225 -0.361 RESID 15 (D): CA 53.317 53.317 53.163 0.154 RESID 15 (D): CB 44.770 44.770 44.058 0.712 RESID 15 (D): H 7.609 7.609 7.752 -0.143 RESID 16 (T): N 115.901 115.901 113.025 2.876 RESID 16 (T): HA 4.298 4.298 4.543 -0.245 RESID 16 (T): C 172.704 172.704 173.578 -0.874 RESID 16 (T): CA 60.251 60.251 61.688 -1.437 RESID 16 (T): CB 69.494 69.494 69.076 0.418 RESID 16 (T): H 8.841 8.841 8.397 0.444 RESID 17 (L): N 125.747 125.747 125.971 -0.224 RESID 17 (L): HA 4.683 4.683 4.799 -0.116 RESID 17 (L): C 174.509 174.509 175.448 -0.939 RESID 17 (L): CA 52.794 52.794 51.185 1.609 RESID 17 (L): CB 42.581 42.581 42.362 0.219 RESID 17 (L): H 7.913 7.913 8.118 -0.205 RESID 18 (P): HA 4.324 4.324 4.198 0.126 RESID 18 (P): C 175.973 175.973 176.972 -0.999 RESID 18 (P): CA 63.149 63.149 63.276 -0.127 RESID 18 (P): CB 32.228 32.228 32.031 0.197 RESID 19 (N): N 115.147 115.147 118.601 -3.454 RESID 19 (N): HA 4.231 4.231 4.233 -0.002 RESID 19 (N): C 174.180 174.180 174.802 -0.622 RESID 19 (N): CA 54.099 54.099 53.717 0.383 RESID 19 (N): CB 36.910 36.910 38.196 -1.286 RESID 19 (N): H 8.598 8.598 8.802 -0.204 RESID 20 (A): N 116.191 116.191 115.468 0.723 RESID 20 (A): HA 3.801 3.801 3.599 0.202 RESID 20 (A): C 174.990 174.990 175.372 -0.382 RESID 20 (A): CA 52.956 52.956 52.858 0.098 RESID 20 (A): CB 16.543 16.543 17.432 -0.889 RESID 20 (A): H 8.335 8.335 7.947 0.388 RESID 21 (M): N 113.560 113.560 117.109 -3.549 RESID 21 (M): HA 5.124 5.124 5.078 0.046 RESID 21 (M): C 175.205 175.205 174.849 0.356 RESID 21 (M): CA 54.597 54.597 54.671 -0.074 RESID 21 (M): CB 35.150 35.150 35.038 0.112 RESID 21 (M): H 6.302 6.302 7.112 -0.810 RESID 22 (F): N 117.199 117.199 118.616 -1.417 RESID 22 (F): HA 4.918 4.918 4.958 -0.040 RESID 22 (F): C 174.697 174.697 174.005 0.692 RESID 22 (F): CA 57.132 57.132 57.120 0.012 RESID 22 (F): CB 43.134 43.134 43.669 -0.535 RESID 22 (F): H 9.007 9.007 9.420 -0.413 RESID 23 (K): N 122.934 122.934 124.473 -1.539 RESID 23 (K): HA 5.117 5.117 4.858 0.259 RESID 23 (K): C 175.853 175.853 174.927 0.926 RESID 23 (K): CA 55.596 55.596 55.815 -0.219 RESID 23 (K): CB 34.022 34.022 33.367 0.655 RESID 23 (K): H 8.340 8.340 8.855 -0.515 RESID 24 (V): N 128.487 128.487 127.000 1.487 RESID 24 (V): HA 4.641 4.641 4.571 0.070 RESID 24 (V): C 173.199 173.199 174.438 -1.239 RESID 24 (V): CA 60.705 60.705 61.380 -0.675 RESID 24 (V): CB 35.609 35.609 34.165 1.444 RESID 24 (V): H 9.123 9.123 8.236 0.887 RESID 25 (E): N 127.440 127.440 125.049 2.391 RESID 25 (E): HA 4.713 4.713 4.917 -0.204 RESID 25 (E): C 176.358 176.358 175.783 0.575 RESID 25 (E): CA 54.907 54.907 54.455 0.452 RESID 25 (E): CB 31.639 31.639 32.777 -1.138 RESID 25 (E): H 9.017 9.017 8.987 0.030 RESID 26 (L): N 128.629 128.629 124.872 3.757 RESID 26 (L): HA 4.804 4.804 4.567 0.237 RESID 26 (L): C 179.339 179.339 178.867 0.472 RESID 26 (L): CA 54.822 54.822 54.813 0.009 RESID 26 (L): CB 43.568 43.568 42.846 0.722 RESID 26 (L): H 9.101 9.101 8.842 0.259 RESID 27 (E): N 119.613 119.613 122.032 -2.419 RESID 27 (E): HA 4.162 4.162 4.103 0.059 RESID 27 (E): C 175.724 175.724 177.625 -1.901 RESID 27 (E): CA 58.389 58.389 58.996 -0.607 RESID 27 (E): CB 29.682 29.682 29.133 0.549 RESID 27 (E): H 8.794 8.794 8.909 -0.115 RESID 28 (N): N 114.625 114.625 117.635 -3.010 RESID 28 (N): HA 4.611 4.611 4.681 -0.070 RESID 28 (N): C 176.299 176.299 176.132 0.167 RESID 28 (N): CA 52.481 52.481 53.310 -0.829 RESID 28 (N): CB 37.706 37.706 38.664 -0.958 RESID 28 (N): H 7.183 7.183 7.963 -0.780 RESID 29 (G): N 107.903 107.903 107.355 0.548 RESID 29 (G): C 174.243 174.243 173.617 0.626 RESID 29 (G): CA 45.307 45.307 45.352 -0.045 RESID 29 (G): H 6.899 6.899 7.659 -0.760 RESID 30 (H): N 118.953 118.953 119.763 -0.810 RESID 30 (H): HA 4.664 4.664 4.713 -0.049 RESID 30 (H): C 173.476 173.476 173.853 -0.377 RESID 30 (H): CA 55.947 55.947 56.174 -0.227 RESID 30 (H): CB 30.161 30.161 31.470 -1.309 RESID 30 (H): H 7.739 7.739 8.181 -0.442 RESID 31 (E): N 123.512 123.512 125.215 -1.703 RESID 31 (E): HA 5.241 5.241 5.245 -0.004 RESID 31 (E): C 176.181 176.181 175.573 0.608 RESID 31 (E): CA 55.088 55.088 55.146 -0.058 RESID 31 (E): CB 31.883 31.883 30.628 1.255 RESID 31 (E): H 8.495 8.495 8.535 -0.040 RESID 32 (I): N 117.654 117.654 116.613 1.041 RESID 32 (I): HA 4.714 4.714 5.118 -0.404 RESID 32 (I): C 174.438 174.438 174.098 0.340 RESID 32 (I): CA 59.190 59.190 59.237 -0.048 RESID 32 (I): CB 43.234 43.234 41.925 1.309 RESID 32 (I): H 9.005 9.005 8.294 0.711 RESID 33 (L): N 122.166 122.166 122.856 -0.690 RESID 33 (L): HA 5.217 5.217 4.975 0.242 RESID 33 (L): C 176.190 176.190 175.497 0.693 RESID 33 (L): CA 53.843 53.843 53.611 0.231 RESID 33 (L): CB 43.758 43.758 44.452 -0.694 RESID 33 (L): H 7.713 7.713 8.209 -0.496 RESID 34 (A): N 125.096 125.096 125.287 -0.191 RESID 34 (A): HA 5.492 5.492 5.396 0.096 RESID 34 (A): C 175.700 175.700 175.065 0.635 RESID 34 (A): CA 50.257 50.257 50.157 0.100 RESID 34 (A): CB 23.151 23.151 23.194 -0.043 RESID 34 (A): H 9.442 9.442 8.933 0.509 RESID 35 (H): N 117.670 117.670 120.069 -2.399 RESID 35 (H): HA 5.508 5.508 5.429 0.079 RESID 35 (H): C 174.787 174.787 175.492 -0.705 RESID 35 (H): CA 54.429 54.429 54.551 -0.122 RESID 35 (H): CB 33.178 33.178 33.453 -0.275 RESID 35 (H): H 7.751 7.751 8.671 -0.920 RESID 36 (V): N 119.236 119.236 123.873 -4.637 RESID 36 (V): HA 4.402 4.402 4.329 0.073 RESID 36 (V): C 175.551 175.551 175.333 0.218 RESID 36 (V): CA 62.333 62.333 61.327 1.006 RESID 36 (V): CB 33.389 33.389 32.988 0.401 RESID 36 (V): H 9.217 9.217 7.796 1.421 RESID 37 (S): N 119.884 119.884 119.037 0.847 RESID 37 (S): HA 4.425 4.425 4.399 0.026 RESID 37 (S): C 175.003 175.003 176.187 -1.184 RESID 37 (S): CA 57.971 57.971 58.524 -0.553 RESID 37 (S): CB 64.761 64.761 64.128 0.633 RESID 37 (S): H 8.375 8.375 7.993 0.382 RESID 38 (G): N 122.166 122.166 108.768 13.398 RESID 38 (G): C 175.253 175.253 175.859 -0.606 RESID 38 (G): CA 46.755 46.755 46.614 0.141 RESID 38 (G): H 8.822 8.822 8.972 -0.150 RESID 39 (K): N 120.070 120.070 122.069 -1.999 RESID 39 (K): HA 4.057 4.057 4.016 0.041 RESID 39 (K): C 177.734 177.734 178.723 -0.989 RESID 39 (K): CA 58.036 58.036 59.243 -1.207 RESID 39 (K): CB 32.988 32.988 32.451 0.537 RESID 39 (K): H 8.135 8.135 7.426 0.709 RESID 40 (I): N 117.925 117.925 117.748 0.177 RESID 40 (I): HA 4.030 4.030 3.978 0.052 RESID 40 (I): C 176.736 176.736 177.429 -0.693 RESID 40 (I): CA 61.757 61.757 63.417 -1.660 RESID 40 (I): CB 37.802 37.802 37.862 -0.060 RESID 40 (I): H 7.416 7.416 7.784 -0.368 RESID 41 (R): N 122.141 122.141 120.473 1.668 RESID 41 (R): HA 4.106 4.106 4.127 -0.021 RESID 41 (R): C 177.543 177.543 178.913 -1.370 RESID 41 (R): CA 58.036 58.036 59.738 -1.702 RESID 41 (R): CB 30.110 30.110 30.218 -0.108 RESID 41 (R): H 7.912 7.912 7.451 0.461 RESID 42 (M): N 118.223 118.223 117.095 1.128 RESID 42 (M): HA 4.281 4.281 4.219 0.062 RESID 42 (M): C 175.862 175.862 176.688 -0.826 RESID 42 (M): CA 56.299 56.299 57.066 -0.767 RESID 42 (M): CB 32.465 32.465 32.597 -0.132 RESID 42 (M): H 8.090 8.090 8.099 -0.009 RESID 43 (N): N 117.020 117.020 117.048 -0.028 RESID 43 (N): HA 4.622 4.622 4.540 0.082 RESID 43 (N): C 174.616 174.616 175.492 -0.876 RESID 43 (N): CA 53.276 53.276 52.392 0.884 RESID 43 (N): CB 38.831 38.831 40.318 -1.487 RESID 43 (N): H 7.843 7.843 7.538 0.305 RESID 44 (Y): N 117.998 117.998 117.012 0.986 RESID 44 (Y): HA 4.347 4.347 4.393 -0.046 RESID 44 (Y): C 175.211 175.211 176.782 -1.571 RESID 44 (Y): CA 58.652 58.652 58.504 0.148 RESID 44 (Y): CB 37.603 37.603 37.871 -0.268 RESID 44 (Y): H 7.712 7.712 8.711 -0.999 RESID 45 (I): N 120.711 120.711 118.208 2.503 RESID 45 (I): HA 3.943 3.943 4.218 -0.275 RESID 45 (I): C 173.895 173.895 175.306 -1.411 RESID 45 (I): CA 61.254 61.254 60.273 0.981 RESID 45 (I): CB 38.574 38.574 35.680 2.894 RESID 45 (I): H 7.466 7.466 7.868 -0.402 RESID 46 (R): N 124.912 124.912 121.974 2.938 RESID 46 (R): HA 4.384 4.384 4.207 0.177 RESID 46 (R): C 174.759 174.759 176.246 -1.487 RESID 46 (R): CA 55.534 55.534 55.549 -0.015 RESID 46 (R): CB 30.762 30.762 30.706 0.056 RESID 46 (R): H 8.077 8.077 7.952 0.124 RESID 47 (I): N 125.326 125.326 122.912 2.414 RESID 47 (I): HA 4.024 4.024 4.143 -0.119 RESID 47 (I): C 173.922 173.922 175.950 -2.028 RESID 47 (I): CA 60.862 60.862 59.318 1.544 RESID 47 (I): CB 37.726 37.726 36.954 0.772 RESID 47 (I): H 7.966 7.966 8.220 -0.254 RESID 48 (L): N 128.989 128.989 130.059 -1.070 RESID 48 (L): HA 4.864 4.864 4.938 -0.074 RESID 48 (L): C 174.217 174.217 174.355 -0.138 RESID 48 (L): CA 51.715 51.715 51.167 0.548 RESID 48 (L): CB 43.523 43.523 44.936 -1.413 RESID 48 (L): H 8.765 8.765 9.382 -0.617 RESID 49 (P): HA 3.858 3.858 4.292 -0.434 RESID 49 (P): C 176.960 176.960 177.175 -0.215 RESID 49 (P): CA 63.941 63.941 64.303 -0.362 RESID 49 (P): CB 31.256 31.256 31.501 -0.245 RESID 50 (G): N 114.638 114.638 114.210 0.428 RESID 50 (G): C 174.448 174.448 174.579 -0.131 RESID 50 (G): CA 44.707 44.707 44.801 -0.094 RESID 50 (G): H 9.317 9.317 9.027 0.290 RESID 51 (D): N 121.882 121.882 121.800 0.082 RESID 51 (D): HA 4.533 4.533 4.604 -0.071 RESID 51 (D): C 175.327 175.327 174.726 0.601 RESID 51 (D): CA 55.393 55.393 54.915 0.478 RESID 51 (D): CB 41.197 41.197 41.846 -0.649 RESID 51 (D): H 8.099 8.099 8.085 0.014 RESID 52 (K): N 121.338 121.338 122.254 -0.916 RESID 52 (K): HA 5.087 5.087 5.253 -0.166 RESID 52 (K): C 176.315 176.315 175.615 0.700 RESID 52 (K): CA 54.652 54.652 55.262 -0.610 RESID 52 (K): CB 32.597 32.597 34.245 -1.648 RESID 52 (K): H 8.410 8.410 8.587 -0.177 RESID 53 (V): N 114.761 114.761 121.044 -6.283 RESID 53 (V): HA 5.250 5.250 4.732 0.518 RESID 53 (V): C 174.278 174.278 174.408 -0.130 RESID 53 (V): CA 57.980 57.980 59.091 -1.111 RESID 53 (V): CB 36.262 36.262 35.483 0.779 RESID 53 (V): H 8.693 8.693 9.125 -0.432 RESID 54 (T): N 117.231 117.231 118.804 -1.573 RESID 54 (T): HA 4.837 4.837 5.145 -0.308 RESID 54 (T): C 173.923 173.923 173.242 0.681 RESID 54 (T): CA 62.448 62.448 62.258 0.190 RESID 54 (T): CB 69.891 69.891 69.508 0.383 RESID 54 (T): H 8.296 8.296 8.712 -0.416 RESID 55 (V): N 124.203 124.203 127.422 -3.219 RESID 55 (V): HA 4.832 4.832 5.063 -0.231 RESID 55 (V): C 174.106 174.106 173.878 0.228 RESID 55 (V): CA 59.551 59.551 58.903 0.648 RESID 55 (V): CB 34.576 34.576 35.249 -0.673 RESID 55 (V): H 9.331 9.331 9.364 -0.033 RESID 56 (E): N 123.984 123.984 128.057 -4.073 RESID 56 (E): HA 5.220 5.220 4.991 0.229 RESID 56 (E): C 176.645 176.645 175.316 1.329 RESID 56 (E): CA 54.402 54.402 54.870 -0.468 RESID 56 (E): CB 32.700 32.700 30.706 1.994 RESID 56 (E): H 9.143 9.143 9.171 -0.028 RESID 57 (M): N 123.465 123.465 123.930 -0.465 RESID 57 (M): HA 4.795 4.795 4.956 -0.161 RESID 57 (M): C 174.899 174.899 175.546 -0.647 RESID 57 (M): CA 54.339 54.339 54.117 0.222 RESID 57 (M): CB 36.252 36.252 37.427 -1.175 RESID 57 (M): H 9.173 9.173 9.126 0.047 RESID 58 (S): N 117.390 117.390 117.917 -0.527 RESID 58 (S): HA 5.039 5.039 4.950 0.089 RESID 58 (S): C 174.693 174.693 174.142 0.551 RESID 58 (S): CA 54.932 54.932 56.352 -1.420 RESID 58 (S): CB 64.587 64.587 63.035 1.552 RESID 58 (S): H 9.184 9.184 9.048 0.136 RESID 59 (P): HA 4.106 4.106 4.301 -0.195 RESID 59 (P): C 176.290 176.290 176.291 -0.001 RESID 59 (P): CA 63.853 63.853 65.138 -1.284 RESID 59 (P): CB 31.766 31.766 31.795 -0.029 RESID 60 (Y): N 113.938 113.938 115.941 -2.003 RESID 60 (Y): HA 4.489 4.489 4.553 -0.064 RESID 60 (Y): C 175.439 175.439 175.187 0.252 RESID 60 (Y): CA 57.342 57.342 58.308 -0.966 RESID 60 (Y): CB 38.293 38.293 39.017 -0.724 RESID 60 (Y): H 7.307 7.307 7.838 -0.531 RESID 61 (D): N 118.283 118.283 119.823 -1.540 RESID 61 (D): HA 4.767 4.767 4.580 0.187 RESID 61 (D): C 174.996 174.996 176.497 -1.501 RESID 61 (D): CA 53.842 53.842 54.439 -0.597 RESID 61 (D): CB 41.422 41.422 43.421 -1.999 RESID 61 (D): H 7.418 7.418 7.867 -0.449 RESID 62 (L): N 124.044 124.044 117.817 6.227 RESID 62 (L): HA 4.487 4.487 3.973 0.514 RESID 62 (L): C 177.109 177.109 175.242 1.867 RESID 62 (L): CA 55.230 55.230 55.909 -0.679 RESID 62 (L): CB 40.930 40.930 41.210 -0.280 RESID 62 (L): H 8.743 8.743 8.218 0.525 RESID 63 (T): N 107.624 107.624 111.128 -3.504 RESID 63 (T): HA 4.608 4.608 4.423 0.185 RESID 63 (T): C 174.873 174.873 173.481 1.392 RESID 63 (T): CA 62.686 62.686 62.583 0.103 RESID 63 (T): CB 70.393 70.393 70.666 -0.273 RESID 63 (T): H 8.415 8.415 8.949 -0.534 RESID 64 (R): N 120.138 120.138 120.334 -0.196 RESID 64 (R): HA 5.619 5.619 5.680 -0.061 RESID 64 (R): C 174.858 174.858 175.333 -0.475 RESID 64 (R): CA 54.218 54.218 52.752 1.466 RESID 64 (R): CB 34.526 34.526 33.564 0.962 RESID 64 (R): H 7.200 7.200 8.912 -1.712 RESID 65 (G): N 106.034 106.034 108.160 -2.126 RESID 65 (G): C 171.075 171.075 171.810 -0.735 RESID 65 (G): CA 45.353 45.353 45.535 -0.181 RESID 65 (G): H 8.618 8.618 8.078 0.540 RESID 66 (R): N 118.635 118.635 118.960 -0.325 RESID 66 (R): HA 4.986 4.986 5.617 -0.631 RESID 66 (R): C 175.345 175.345 174.705 0.640 RESID 66 (R): CA 53.691 53.691 53.922 -0.231 RESID 66 (R): CB 33.411 33.411 34.931 -1.520 RESID 66 (R): H 8.621 8.621 8.537 0.084 RESID 67 (I): N 125.220 125.220 126.049 -0.829 RESID 67 (I): HA 4.402 4.402 4.721 -0.319 RESID 67 (I): C 176.084 176.084 176.707 -0.623 RESID 67 (I): CA 62.299 62.299 60.888 1.411 RESID 67 (I): CB 39.359 39.359 37.787 1.572 RESID 67 (I): H 9.083 9.083 8.705 0.378 RESID 68 (T): N 117.584 117.584 121.068 -3.484 RESID 68 (T): HA 4.435 4.435 4.389 0.046 RESID 68 (T): C 174.406 174.406 174.193 0.213 RESID 68 (T): CA 61.164 61.164 62.637 -1.473 RESID 68 (T): CB 69.514 69.514 70.305 -0.791 RESID 68 (T): H 8.691 8.691 8.684 0.007 RESID 69 (Y): N 120.904 120.904 120.687 0.217 RESID 69 (Y): HA 4.353 4.353 4.616 -0.263 RESID 69 (Y): C 172.657 172.657 172.670 -0.013 RESID 69 (Y): CA 58.734 58.734 58.077 0.657 RESID 69 (Y): CB 41.431 41.431 41.947 -0.516 RESID 69 (Y): H 7.479 7.479 7.514 -0.035 RESID 70 (R): N 125.781 125.781 123.652 2.129 RESID 70 (R): HA 4.691 4.691 4.368 0.323 RESID 70 (R): C 174.016 174.016 173.809 0.207 RESID 70 (R): CA 54.661 54.661 54.102 0.559 RESID 70 (R): CB 31.816 31.816 32.278 -0.462 RESID 70 (R): H 7.439 7.439 7.814 -0.375 RESID 71 (Y): N 124.942 124.942 124.526 0.416 RESID 71 (Y): HA 4.251 4.251 4.102 0.149 RESID 71 (Y): C 175.278 175.278 175.075 0.203 RESID 71 (Y): CA 58.445 58.445 59.282 -0.837 RESID 71 (Y): CB 38.803 38.803 38.813 -0.010 RESID 71 (Y): H 8.478 8.478 8.224 0.254 N HA C CA CB H RESID 6 (V): -0.754 0.101 0.906 -0.095 -0.387 0.242 RESID 7 (I): -1.886 -0.077 -0.729 -0.178 0.727 -0.411 RESID 8 (E): -3.574 -0.192 0.002 -0.628 2.075 -0.463 RESID 9 (L): 0.285 -0.054 -1.110 0.610 0.459 0.072 RESID 10 (E): 0.700 -0.329 0.352 0.208 -0.284 0.058 RESID 11 (G): -2.360 ----- -0.963 1.179 ----- -0.070 RESID 12 (T): -1.253 -0.160 0.734 -0.331 -0.299 -0.365 RESID 13 (V): 0.014 -0.659 1.320 3.354 -1.407 0.387 RESID 14 (L): 0.854 -0.070 -0.904 -0.137 1.024 0.441 RESID 15 (D): -4.716 -0.040 -0.361 0.154 0.712 -0.143 RESID 16 (T): 2.876 -0.245 -0.874 -1.437 0.418 0.444 RESID 17 (L): -0.224 -0.116 -0.939 1.609 0.219 -0.205 RESID 18 (P): ----- 0.126 -0.999 -0.127 0.197 ----- RESID 19 (N): -3.454 -0.002 -0.622 0.383 -1.286 -0.204 RESID 20 (A): 0.723 0.202 -0.382 0.098 -0.889 0.388 RESID 21 (M): -3.549 0.046 0.356 -0.074 0.112 -0.810 RESID 22 (F): -1.417 -0.040 0.692 0.012 -0.535 -0.413 RESID 23 (K): -1.539 0.259 0.926 -0.219 0.655 -0.515 RESID 24 (V): 1.487 0.070 -1.239 -0.675 1.444 0.887 RESID 25 (E): 2.391 -0.204 0.575 0.452 -1.138 0.030 RESID 26 (L): 3.757 0.237 0.472 0.009 0.722 0.259 RESID 27 (E): -2.419 0.059 -1.901 -0.607 0.549 -0.115 RESID 28 (N): -3.010 -0.070 0.167 -0.829 -0.958 -0.780 RESID 29 (G): 0.548 ----- 0.626 -0.045 ----- -0.760 RESID 30 (H): -0.810 -0.049 -0.377 -0.227 -1.309 -0.442 RESID 31 (E): -1.703 -0.004 0.608 -0.058 1.255 -0.040 RESID 32 (I): 1.041 -0.404 0.340 -0.048 1.309 0.711 RESID 33 (L): -0.690 0.242 0.693 0.231 -0.694 -0.496 RESID 34 (A): -0.191 0.096 0.635 0.100 -0.043 0.509 RESID 35 (H): -2.399 0.079 -0.705 -0.122 -0.275 -0.920 RESID 36 (V): -4.637 0.073 0.218 1.006 0.401 1.421 RESID 37 (S): 0.847 0.026 -1.184 -0.553 0.633 0.382 RESID 38 (G): 13.398 ----- -0.606 0.141 ----- -0.150 RESID 39 (K): -1.999 0.041 -0.989 -1.207 0.537 0.709 RESID 40 (I): 0.177 0.052 -0.693 -1.660 -0.060 -0.368 RESID 41 (R): 1.668 -0.021 -1.370 -1.702 -0.108 0.461 RESID 42 (M): 1.128 0.062 -0.826 -0.767 -0.132 -0.009 RESID 43 (N): -0.028 0.082 -0.876 0.884 -1.487 0.305 RESID 44 (Y): 0.986 -0.046 -1.571 0.148 -0.268 -0.999 RESID 45 (I): 2.503 -0.275 -1.411 0.981 2.894 -0.402 RESID 46 (R): 2.938 0.177 -1.487 -0.015 0.056 0.124 RESID 47 (I): 2.414 -0.119 -2.028 1.544 0.772 -0.254 RESID 48 (L): -1.070 -0.074 -0.138 0.548 -1.413 -0.617 RESID 49 (P): ----- -0.434 -0.215 -0.362 -0.245 ----- RESID 50 (G): 0.428 ----- -0.131 -0.094 ----- 0.290 RESID 51 (D): 0.082 -0.071 0.601 0.478 -0.649 0.014 RESID 52 (K): -0.916 -0.166 0.700 -0.610 -1.648 -0.177 RESID 53 (V): -6.283 0.518 -0.130 -1.111 0.779 -0.432 RESID 54 (T): -1.573 -0.308 0.681 0.190 0.383 -0.416 RESID 55 (V): -3.219 -0.231 0.228 0.648 -0.673 -0.033 RESID 56 (E): -4.073 0.229 1.329 -0.468 1.994 -0.028 RESID 57 (M): -0.465 -0.161 -0.647 0.222 -1.175 0.047 RESID 58 (S): -0.527 0.089 0.551 -1.420 1.552 0.136 RESID 59 (P): ----- -0.195 -0.001 -1.284 -0.029 ----- RESID 60 (Y): -2.003 -0.064 0.252 -0.966 -0.724 -0.531 RESID 61 (D): -1.540 0.187 -1.501 -0.597 -1.999 -0.449 RESID 62 (L): 6.227 0.514 1.867 -0.679 -0.280 0.525 RESID 63 (T): -3.504 0.185 1.392 0.103 -0.273 -0.534 RESID 64 (R): -0.196 -0.061 -0.475 1.466 0.962 -1.712 RESID 65 (G): -2.126 ----- -0.735 -0.181 ----- 0.540 RESID 66 (R): -0.325 -0.631 0.640 -0.231 -1.520 0.084 RESID 67 (I): -0.829 -0.319 -0.623 1.411 1.572 0.378 RESID 68 (T): -3.484 0.046 0.213 -1.473 -0.791 0.007 RESID 69 (Y): 0.217 -0.263 -0.013 0.657 -0.516 -0.035 RESID 70 (R): 2.129 0.323 0.207 0.559 -0.462 -0.375 RESID 71 (Y): 0.416 0.149 0.203 -0.837 -0.010 0.254 DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 64 Average Difference: 0.385 +/- 2.836 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 72 Average Difference: -0.027 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 67 Average Difference: 0.162 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 67 Average Difference: 0.062 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 62 Average Difference: -0.007 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 64 Average Difference: 0.077 +/- 0.507 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (D): N 121.636 121.636 119.691 1.945 RESID 5 (D): HA 4.581 4.581 4.773 -0.192 RESID 5 (D): C 175.317 175.317 175.550 -0.233 RESID 5 (D): CA 54.687 54.687 55.162 -0.475 RESID 5 (D): CB 41.260 41.260 42.833 -1.573 RESID 5 (D): H 8.370 8.370 8.493 -0.123 RESID 6 (V): N 116.054 116.054 118.628 -2.574 RESID 6 (V): HA 4.555 4.555 4.316 0.239 RESID 6 (V): C 174.969 174.969 174.080 0.889 RESID 6 (V): CA 60.949 60.949 61.197 -0.247 RESID 6 (V): CB 35.032 35.032 35.638 -0.606 RESID 6 (V): H 7.702 7.702 7.530 0.172 RESID 7 (I): N 123.240 123.240 125.004 -1.764 RESID 7 (I): HA 4.382 4.382 4.462 -0.080 RESID 7 (I): C 174.177 174.177 174.863 -0.686 RESID 7 (I): CA 60.100 60.100 58.878 1.222 RESID 7 (I): CB 40.712 40.712 39.165 1.547 RESID 7 (I): H 8.748 8.748 9.299 -0.551 RESID 8 (E): N 124.266 124.266 126.168 -1.902 RESID 8 (E): HA 5.350 5.350 4.806 0.544 RESID 8 (E): C 175.592 175.592 175.604 -0.012 RESID 8 (E): CA 54.724 54.724 55.873 -1.149 RESID 8 (E): CB 33.510 33.510 29.863 3.647 RESID 8 (E): H 8.236 8.236 8.574 -0.338 RESID 9 (L): N 125.462 125.462 125.390 0.072 RESID 9 (L): HA 4.777 4.777 4.728 0.049 RESID 9 (L): C 174.654 174.654 175.856 -1.202 RESID 9 (L): CA 53.872 53.872 53.252 0.620 RESID 9 (L): CB 47.173 47.173 45.725 1.448 RESID 9 (L): H 8.947 8.947 9.005 -0.058 RESID 10 (E): N 119.884 119.884 119.394 0.490 RESID 10 (E): HA 5.176 5.176 5.062 0.114 RESID 10 (E): C 176.424 176.424 176.092 0.332 RESID 10 (E): CA 55.272 55.272 55.012 0.260 RESID 10 (E): CB 31.815 31.815 32.670 -0.855 RESID 10 (E): H 8.697 8.697 8.602 0.095 RESID 11 (G): N 107.302 107.302 109.039 -1.737 RESID 11 (G): C 171.493 171.493 172.255 -0.762 RESID 11 (G): CA 45.682 45.682 45.384 0.298 RESID 11 (G): H 8.896 8.896 8.922 -0.026 RESID 12 (T): N 115.723 115.723 116.781 -1.058 RESID 12 (T): HA 5.057 5.057 4.994 0.063 RESID 12 (T): C 174.347 174.347 173.154 1.193 RESID 12 (T): CA 61.226 61.226 61.787 -0.561 RESID 12 (T): CB 71.245 71.245 71.872 -0.627 RESID 12 (T): H 8.551 8.551 9.007 -0.456 RESID 13 (V): N 127.141 127.141 126.859 0.282 RESID 13 (V): HA 3.800 3.800 4.198 -0.398 RESID 13 (V): C 175.760 175.760 174.283 1.477 RESID 13 (V): CA 64.518 64.518 61.252 3.266 RESID 13 (V): CB 31.555 31.555 33.081 -1.526 RESID 13 (V): H 9.135 9.135 8.726 0.409 RESID 14 (L): N 129.942 129.942 128.557 1.385 RESID 14 (L): HA 4.550 4.550 4.487 0.063 RESID 14 (L): C 176.277 176.277 177.061 -0.784 RESID 14 (L): CA 55.675 55.675 55.643 0.032 RESID 14 (L): CB 44.004 44.004 42.920 1.084 RESID 14 (L): H 9.536 9.536 8.258 1.278 RESID 15 (D): N 113.621 113.621 117.767 -4.146 RESID 15 (D): HA 4.978 4.978 4.950 0.028 RESID 15 (D): C 174.864 174.864 174.713 0.151 RESID 15 (D): CA 53.317 53.317 53.252 0.065 RESID 15 (D): CB 44.770 44.770 44.264 0.506 RESID 15 (D): H 7.609 7.609 7.572 0.037 RESID 16 (T): N 115.901 115.901 112.924 2.977 RESID 16 (T): HA 4.298 4.298 4.405 -0.107 RESID 16 (T): C 172.704 172.704 173.477 -0.773 RESID 16 (T): CA 60.251 60.251 61.623 -1.372 RESID 16 (T): CB 69.494 69.494 69.243 0.251 RESID 16 (T): H 8.841 8.841 8.244 0.597 RESID 17 (L): N 125.747 125.747 124.570 1.177 RESID 17 (L): HA 4.683 4.683 4.781 -0.098 RESID 17 (L): C 174.509 174.509 175.392 -0.883 RESID 17 (L): CA 52.794 52.794 51.107 1.687 RESID 17 (L): CB 42.581 42.581 42.723 -0.142 RESID 17 (L): H 7.913 7.913 7.653 0.260 RESID 18 (P): HA 4.324 4.324 4.316 0.008 RESID 18 (P): C 175.973 175.973 176.651 -0.678 RESID 18 (P): CA 63.149 63.149 63.307 -0.158 RESID 18 (P): CB 32.228 32.228 32.054 0.174 RESID 19 (N): N 115.147 115.147 119.172 -4.025 RESID 19 (N): HA 4.231 4.231 4.484 -0.253 RESID 19 (N): C 174.180 174.180 174.980 -0.800 RESID 19 (N): CA 54.099 54.099 53.307 0.792 RESID 19 (N): CB 36.910 36.910 38.116 -1.206 RESID 19 (N): H 8.598 8.598 8.512 0.086 RESID 20 (A): N 116.191 116.191 114.281 1.910 RESID 20 (A): HA 3.801 3.801 3.640 0.161 RESID 20 (A): C 174.990 174.990 175.302 -0.312 RESID 20 (A): CA 52.956 52.956 53.275 -0.319 RESID 20 (A): CB 16.543 16.543 17.797 -1.254 RESID 20 (A): H 8.335 8.335 8.333 0.002 RESID 21 (M): N 113.560 113.560 116.082 -2.522 RESID 21 (M): HA 5.124 5.124 5.407 -0.283 RESID 21 (M): C 175.205 175.205 174.416 0.789 RESID 21 (M): CA 54.597 54.597 54.146 0.451 RESID 21 (M): CB 35.150 35.150 35.987 -0.837 RESID 21 (M): H 6.302 6.302 7.125 -0.823 RESID 22 (F): N 117.199 117.199 119.829 -2.630 RESID 22 (F): HA 4.918 4.918 4.862 0.056 RESID 22 (F): C 174.697 174.697 173.634 1.063 RESID 22 (F): CA 57.132 57.132 56.977 0.155 RESID 22 (F): CB 43.134 43.134 43.661 -0.527 RESID 22 (F): H 9.007 9.007 9.439 -0.432 RESID 23 (K): N 122.934 122.934 123.694 -0.760 RESID 23 (K): HA 5.117 5.117 5.165 -0.048 RESID 23 (K): C 175.853 175.853 175.169 0.684 RESID 23 (K): CA 55.596 55.596 55.195 0.401 RESID 23 (K): CB 34.022 34.022 32.798 1.224 RESID 23 (K): H 8.340 8.340 8.515 -0.175 RESID 24 (V): N 128.487 128.487 125.226 3.261 RESID 24 (V): HA 4.641 4.641 4.396 0.245 RESID 24 (V): C 173.199 173.199 174.676 -1.477 RESID 24 (V): CA 60.705 60.705 60.407 0.298 RESID 24 (V): CB 35.609 35.609 34.460 1.149 RESID 24 (V): H 9.123 9.123 9.111 0.012 RESID 25 (E): N 127.440 127.440 123.748 3.692 RESID 25 (E): HA 4.713 4.713 5.315 -0.602 RESID 25 (E): C 176.358 176.358 176.488 -0.130 RESID 25 (E): CA 54.907 54.907 54.424 0.483 RESID 25 (E): CB 31.639 31.639 31.601 0.038 RESID 25 (E): H 9.017 9.017 8.904 0.113 RESID 26 (L): N 128.629 128.629 125.403 3.226 RESID 26 (L): HA 4.804 4.804 4.467 0.337 RESID 26 (L): C 179.339 179.339 178.855 0.484 RESID 26 (L): CA 54.822 54.822 55.693 -0.871 RESID 26 (L): CB 43.568 43.568 42.437 1.131 RESID 26 (L): H 9.101 9.101 9.076 0.025 RESID 27 (E): N 119.613 119.613 121.815 -2.202 RESID 27 (E): HA 4.162 4.162 4.026 0.136 RESID 27 (E): C 175.724 175.724 177.784 -2.060 RESID 27 (E): CA 58.389 58.389 59.114 -0.725 RESID 27 (E): CB 29.682 29.682 29.041 0.641 RESID 27 (E): H 8.794 8.794 8.533 0.261 RESID 28 (N): N 114.625 114.625 116.212 -1.587 RESID 28 (N): HA 4.611 4.611 4.698 -0.087 RESID 28 (N): C 176.299 176.299 176.256 0.043 RESID 28 (N): CA 52.481 52.481 53.212 -0.731 RESID 28 (N): CB 37.706 37.706 39.155 -1.449 RESID 28 (N): H 7.183 7.183 7.935 -0.752 RESID 29 (G): N 107.903 107.903 107.561 0.342 RESID 29 (G): C 174.243 174.243 173.443 0.800 RESID 29 (G): CA 45.307 45.307 45.327 -0.020 RESID 29 (G): H 6.899 6.899 8.178 -1.279 RESID 30 (H): N 118.953 118.953 119.130 -0.177 RESID 30 (H): HA 4.664 4.664 4.767 -0.103 RESID 30 (H): C 173.476 173.476 174.004 -0.528 RESID 30 (H): CA 55.947 55.947 55.088 0.859 RESID 30 (H): CB 30.161 30.161 31.642 -1.481 RESID 30 (H): H 7.739 7.739 7.793 -0.054 RESID 31 (E): N 123.512 123.512 122.855 0.657 RESID 31 (E): HA 5.241 5.241 4.786 0.455 RESID 31 (E): C 176.181 176.181 174.885 1.296 RESID 31 (E): CA 55.088 55.088 55.045 0.043 RESID 31 (E): CB 31.883 31.883 30.201 1.682 RESID 31 (E): H 8.495 8.495 7.936 0.559 RESID 32 (I): N 117.654 117.654 116.175 1.479 RESID 32 (I): HA 4.714 4.714 4.886 -0.172 RESID 32 (I): C 174.438 174.438 173.927 0.511 RESID 32 (I): CA 59.190 59.190 59.572 -0.382 RESID 32 (I): CB 43.234 43.234 41.887 1.347 RESID 32 (I): H 9.005 9.005 8.980 0.025 RESID 33 (L): N 122.166 122.166 124.722 -2.556 RESID 33 (L): HA 5.217 5.217 5.181 0.036 RESID 33 (L): C 176.190 176.190 175.847 0.343 RESID 33 (L): CA 53.843 53.843 53.549 0.294 RESID 33 (L): CB 43.758 43.758 43.022 0.737 RESID 33 (L): H 7.713 7.713 8.845 -1.132 RESID 34 (A): N 125.096 125.096 125.878 -0.782 RESID 34 (A): HA 5.492 5.492 5.386 0.106 RESID 34 (A): C 175.700 175.700 175.098 0.602 RESID 34 (A): CA 50.257 50.257 50.199 0.058 RESID 34 (A): CB 23.151 23.151 23.155 -0.004 RESID 34 (A): H 9.442 9.442 9.334 0.108 RESID 35 (H): N 117.670 117.670 120.508 -2.838 RESID 35 (H): HA 5.508 5.508 5.585 -0.077 RESID 35 (H): C 174.787 174.787 175.590 -0.803 RESID 35 (H): CA 54.429 54.429 54.593 -0.164 RESID 35 (H): CB 33.178 33.178 33.602 -0.424 RESID 35 (H): H 7.751 7.751 8.998 -1.247 RESID 36 (V): N 119.236 119.236 122.657 -3.421 RESID 36 (V): HA 4.402 4.402 4.614 -0.212 RESID 36 (V): C 175.551 175.551 175.919 -0.368 RESID 36 (V): CA 62.333 62.333 61.056 1.277 RESID 36 (V): CB 33.389 33.389 32.790 0.599 RESID 36 (V): H 9.217 9.217 8.130 1.087 RESID 37 (S): N 119.884 119.884 119.277 0.607 RESID 37 (S): HA 4.425 4.425 4.427 -0.002 RESID 37 (S): C 175.003 175.003 176.073 -1.070 RESID 37 (S): CA 57.971 57.971 58.592 -0.621 RESID 37 (S): CB 64.761 64.761 64.407 0.354 RESID 37 (S): H 8.375 8.375 8.484 -0.109 RESID 38 (G): N 122.166 122.166 108.980 13.186 RESID 38 (G): C 175.253 175.253 176.224 -0.971 RESID 38 (G): CA 46.755 46.755 46.717 0.038 RESID 38 (G): H 8.822 8.822 8.964 -0.142 RESID 39 (K): N 120.070 120.070 121.763 -1.693 RESID 39 (K): HA 4.057 4.057 4.133 -0.076 RESID 39 (K): C 177.734 177.734 178.397 -0.663 RESID 39 (K): CA 58.036 58.036 58.774 -0.738 RESID 39 (K): CB 32.988 32.988 32.437 0.551 RESID 39 (K): H 8.135 8.135 7.394 0.741 RESID 40 (I): N 117.925 117.925 120.254 -2.329 RESID 40 (I): HA 4.030 4.030 3.677 0.353 RESID 40 (I): C 176.736 176.736 177.889 -1.153 RESID 40 (I): CA 61.757 61.757 64.821 -3.064 RESID 40 (I): CB 37.802 37.802 37.899 -0.097 RESID 40 (I): H 7.416 7.416 7.425 -0.009 RESID 41 (R): N 122.141 122.141 120.192 1.949 RESID 41 (R): HA 4.106 4.106 3.939 0.167 RESID 41 (R): C 177.543 177.543 178.549 -1.006 RESID 41 (R): CA 58.036 58.036 58.917 -0.881 RESID 41 (R): CB 30.110 30.110 29.948 0.162 RESID 41 (R): H 7.912 7.912 7.857 0.055 RESID 42 (M): N 118.223 118.223 116.406 1.817 RESID 42 (M): HA 4.281 4.281 4.113 0.168 RESID 42 (M): C 175.862 175.862 177.949 -2.087 RESID 42 (M): CA 56.299 56.299 56.151 0.148 RESID 42 (M): CB 32.465 32.465 32.095 0.370 RESID 42 (M): H 8.090 8.090 7.995 0.095 RESID 43 (N): N 117.020 117.020 115.456 1.564 RESID 43 (N): HA 4.622 4.622 4.717 -0.095 RESID 43 (N): C 174.616 174.616 175.068 -0.452 RESID 43 (N): CA 53.276 53.276 53.640 -0.364 RESID 43 (N): CB 38.831 38.831 39.301 -0.470 RESID 43 (N): H 7.843 7.843 7.948 -0.105 RESID 44 (Y): N 117.998 117.998 113.667 4.331 RESID 44 (Y): HA 4.347 4.347 4.106 0.241 RESID 44 (Y): C 175.211 175.211 175.475 -0.264 RESID 44 (Y): CA 58.652 58.652 59.087 -0.435 RESID 44 (Y): CB 37.603 37.603 35.324 2.279 RESID 44 (Y): H 7.712 7.712 7.279 0.433 RESID 45 (I): N 120.711 120.711 116.158 4.553 RESID 45 (I): HA 3.943 3.943 4.181 -0.238 RESID 45 (I): C 173.895 173.895 175.451 -1.556 RESID 45 (I): CA 61.254 61.254 60.794 0.460 RESID 45 (I): CB 38.574 38.574 36.015 2.559 RESID 45 (I): H 7.466 7.466 7.369 0.097 RESID 46 (R): N 124.912 124.912 126.355 -1.443 RESID 46 (R): HA 4.384 4.384 4.316 0.068 RESID 46 (R): C 174.759 174.759 175.793 -1.034 RESID 46 (R): CA 55.534 55.534 56.124 -0.591 RESID 46 (R): CB 30.762 30.762 30.743 0.019 RESID 46 (R): H 8.077 8.077 7.839 0.238 RESID 47 (I): N 125.326 125.326 123.425 1.901 RESID 47 (I): HA 4.024 4.024 4.058 -0.034 RESID 47 (I): C 173.922 173.922 176.103 -2.181 RESID 47 (I): CA 60.862 60.862 60.323 0.539 RESID 47 (I): CB 37.726 37.726 38.329 -0.603 RESID 47 (I): H 7.966 7.966 8.337 -0.371 RESID 48 (L): N 128.989 128.989 130.861 -1.872 RESID 48 (L): HA 4.864 4.864 4.906 -0.042 RESID 48 (L): C 174.217 174.217 174.445 -0.228 RESID 48 (L): CA 51.715 51.715 51.410 0.305 RESID 48 (L): CB 43.523 43.523 43.609 -0.086 RESID 48 (L): H 8.765 8.765 8.265 0.500 RESID 49 (P): HA 3.858 3.858 4.303 -0.445 RESID 49 (P): C 176.960 176.960 177.380 -0.420 RESID 49 (P): CA 63.941 63.941 64.183 -0.242 RESID 49 (P): CB 31.256 31.256 31.644 -0.388 RESID 50 (G): N 114.638 114.638 115.227 -0.589 RESID 50 (G): C 174.448 174.448 174.225 0.223 RESID 50 (G): CA 44.707 44.707 44.744 -0.037 RESID 50 (G): H 9.317 9.317 9.091 0.226 RESID 51 (D): N 121.882 121.882 121.886 -0.004 RESID 51 (D): HA 4.533 4.533 4.695 -0.162 RESID 51 (D): C 175.327 175.327 174.777 0.550 RESID 51 (D): CA 55.393 55.393 54.056 1.337 RESID 51 (D): CB 41.197 41.197 42.611 -1.414 RESID 51 (D): H 8.099 8.099 7.970 0.129 RESID 52 (K): N 121.338 121.338 121.162 0.176 RESID 52 (K): HA 5.087 5.087 4.878 0.209 RESID 52 (K): C 176.315 176.315 175.511 0.804 RESID 52 (K): CA 54.652 54.652 54.457 0.195 RESID 52 (K): CB 32.597 32.597 33.902 -1.305 RESID 52 (K): H 8.410 8.410 8.565 -0.155 RESID 53 (V): N 114.761 114.761 121.268 -6.507 RESID 53 (V): HA 5.250 5.250 4.824 0.426 RESID 53 (V): C 174.278 174.278 174.249 0.029 RESID 53 (V): CA 57.980 57.980 59.495 -1.516 RESID 53 (V): CB 36.262 36.262 35.484 0.778 RESID 53 (V): H 8.693 8.693 9.259 -0.566 RESID 54 (T): N 117.231 117.231 120.101 -2.870 RESID 54 (T): HA 4.837 4.837 4.958 -0.121 RESID 54 (T): C 173.923 173.923 173.044 0.879 RESID 54 (T): CA 62.448 62.448 62.503 -0.055 RESID 54 (T): CB 69.891 69.891 69.284 0.607 RESID 54 (T): H 8.296 8.296 8.898 -0.602 RESID 55 (V): N 124.203 124.203 128.008 -3.805 RESID 55 (V): HA 4.832 4.832 4.824 0.008 RESID 55 (V): C 174.106 174.106 173.704 0.402 RESID 55 (V): CA 59.551 59.551 59.225 0.326 RESID 55 (V): CB 34.576 34.576 34.613 -0.037 RESID 55 (V): H 9.331 9.331 9.213 0.118 RESID 56 (E): N 123.984 123.984 130.014 -6.030 RESID 56 (E): HA 5.220 5.220 5.227 -0.007 RESID 56 (E): C 176.645 176.645 175.791 0.854 RESID 56 (E): CA 54.402 54.402 55.347 -0.945 RESID 56 (E): CB 32.700 32.700 31.120 1.580 RESID 56 (E): H 9.143 9.143 9.108 0.035 RESID 57 (M): N 123.465 123.465 120.747 2.718 RESID 57 (M): HA 4.795 4.795 4.998 -0.203 RESID 57 (M): C 174.899 174.899 174.400 0.499 RESID 57 (M): CA 54.339 54.339 54.377 -0.038 RESID 57 (M): CB 36.252 36.252 37.067 -0.815 RESID 57 (M): H 9.173 9.173 9.300 -0.127 RESID 58 (S): N 117.390 117.390 118.242 -0.852 RESID 58 (S): HA 5.039 5.039 4.873 0.166 RESID 58 (S): C 174.693 174.693 174.627 0.066 RESID 58 (S): CA 54.932 54.932 56.798 -1.866 RESID 58 (S): CB 64.587 64.587 62.569 2.018 RESID 58 (S): H 9.184 9.184 8.610 0.574 RESID 59 (P): HA 4.106 4.106 4.330 -0.224 RESID 59 (P): C 176.290 176.290 176.577 -0.287 RESID 59 (P): CA 63.853 63.853 65.076 -1.223 RESID 59 (P): CB 31.766 31.766 31.662 0.104 RESID 60 (Y): N 113.938 113.938 115.946 -2.008 RESID 60 (Y): HA 4.489 4.489 4.556 -0.067 RESID 60 (Y): C 175.439 175.439 174.763 0.676 RESID 60 (Y): CA 57.342 57.342 57.911 -0.569 RESID 60 (Y): CB 38.293 38.293 38.939 -0.646 RESID 60 (Y): H 7.307 7.307 8.052 -0.745 RESID 61 (D): N 118.283 118.283 119.565 -1.282 RESID 61 (D): HA 4.767 4.767 4.533 0.234 RESID 61 (D): C 174.996 174.996 176.581 -1.585 RESID 61 (D): CA 53.842 53.842 55.658 -1.816 RESID 61 (D): CB 41.422 41.422 42.423 -1.001 RESID 61 (D): H 7.418 7.418 8.016 -0.598 RESID 62 (L): N 124.044 124.044 114.911 9.133 RESID 62 (L): HA 4.487 4.487 4.002 0.485 RESID 62 (L): C 177.109 177.109 176.364 0.745 RESID 62 (L): CA 55.230 55.230 55.973 -0.743 RESID 62 (L): CB 40.930 40.930 40.226 0.704 RESID 62 (L): H 8.743 8.743 8.615 0.128 RESID 63 (T): N 107.624 107.624 109.943 -2.319 RESID 63 (T): HA 4.608 4.608 4.529 0.079 RESID 63 (T): C 174.873 174.873 173.363 1.510 RESID 63 (T): CA 62.686 62.686 61.188 1.498 RESID 63 (T): CB 70.393 70.393 69.723 0.670 RESID 63 (T): H 8.415 8.415 8.207 0.208 RESID 64 (R): N 120.138 120.138 119.500 0.638 RESID 64 (R): HA 5.619 5.619 5.822 -0.203 RESID 64 (R): C 174.858 174.858 175.111 -0.253 RESID 64 (R): CA 54.218 54.218 54.003 0.215 RESID 64 (R): CB 34.526 34.526 34.593 -0.067 RESID 64 (R): H 7.200 7.200 7.698 -0.498 RESID 65 (G): N 106.034 106.034 106.966 -0.932 RESID 65 (G): C 171.075 171.075 172.148 -1.073 RESID 65 (G): CA 45.353 45.353 45.407 -0.054 RESID 65 (G): H 8.618 8.618 8.210 0.408 RESID 66 (R): N 118.635 118.635 119.794 -1.159 RESID 66 (R): HA 4.986 4.986 5.604 -0.618 RESID 66 (R): C 175.345 175.345 174.271 1.074 RESID 66 (R): CA 53.691 53.691 53.972 -0.281 RESID 66 (R): CB 33.411 33.411 34.394 -0.983 RESID 66 (R): H 8.621 8.621 8.798 -0.177 RESID 67 (I): N 125.220 125.220 128.595 -3.375 RESID 67 (I): HA 4.402 4.402 5.021 -0.619 RESID 67 (I): C 176.084 176.084 176.180 -0.096 RESID 67 (I): CA 62.299 62.299 60.228 2.071 RESID 67 (I): CB 39.359 39.359 39.679 -0.320 RESID 67 (I): H 9.083 9.083 9.036 0.047 RESID 68 (T): N 117.584 117.584 120.079 -2.495 RESID 68 (T): HA 4.435 4.435 4.598 -0.163 RESID 68 (T): C 174.406 174.406 174.235 0.171 RESID 68 (T): CA 61.164 61.164 62.024 -0.860 RESID 68 (T): CB 69.514 69.514 70.513 -0.999 RESID 68 (T): H 8.691 8.691 8.390 0.301 RESID 69 (Y): N 120.904 120.904 122.759 -1.855 RESID 69 (Y): HA 4.353 4.353 4.749 -0.396 RESID 69 (Y): C 172.657 172.657 173.198 -0.541 RESID 69 (Y): CA 58.734 58.734 57.568 1.166 RESID 69 (Y): CB 41.431 41.431 41.312 0.119 RESID 69 (Y): H 7.479 7.479 7.449 0.030 RESID 70 (R): N 125.781 125.781 126.771 -0.990 RESID 70 (R): HA 4.691 4.691 4.506 0.185 RESID 70 (R): C 174.016 174.016 173.683 0.333 RESID 70 (R): CA 54.661 54.661 54.309 0.352 RESID 70 (R): CB 31.816 31.816 31.553 0.263 RESID 70 (R): H 7.439 7.439 8.054 -0.615 RESID 71 (Y): N 124.942 124.942 124.805 0.137 RESID 71 (Y): HA 4.251 4.251 4.374 -0.123 RESID 71 (Y): C 175.278 175.278 173.634 1.644 RESID 71 (Y): CA 58.445 58.445 57.368 1.077 RESID 71 (Y): CB 38.803 38.803 40.742 -1.939 RESID 71 (Y): H 8.478 8.478 8.934 -0.456 N HA C CA CB H RESID 6 (V): -2.574 0.239 0.889 -0.247 -0.606 0.172 RESID 7 (I): -1.764 -0.080 -0.686 1.222 1.547 -0.551 RESID 8 (E): -1.902 0.544 -0.012 -1.149 3.647 -0.338 RESID 9 (L): 0.072 0.049 -1.202 0.620 1.448 -0.058 RESID 10 (E): 0.490 0.114 0.332 0.260 -0.855 0.095 RESID 11 (G): -1.737 ----- -0.762 0.298 ----- -0.026 RESID 12 (T): -1.058 0.063 1.193 -0.561 -0.627 -0.456 RESID 13 (V): 0.282 -0.398 1.477 3.266 -1.526 0.409 RESID 14 (L): 1.385 0.063 -0.784 0.032 1.084 1.278 RESID 15 (D): -4.146 0.028 0.151 0.065 0.506 0.037 RESID 16 (T): 2.977 -0.107 -0.773 -1.372 0.251 0.597 RESID 17 (L): 1.177 -0.098 -0.883 1.687 -0.142 0.260 RESID 18 (P): ----- 0.008 -0.678 -0.158 0.174 ----- RESID 19 (N): -4.025 -0.253 -0.800 0.792 -1.206 0.086 RESID 20 (A): 1.910 0.161 -0.312 -0.319 -1.254 0.002 RESID 21 (M): -2.522 -0.283 0.789 0.451 -0.837 -0.823 RESID 22 (F): -2.630 0.056 1.063 0.155 -0.527 -0.432 RESID 23 (K): -0.760 -0.048 0.684 0.401 1.224 -0.175 RESID 24 (V): 3.261 0.245 -1.477 0.298 1.149 0.012 RESID 25 (E): 3.692 -0.602 -0.130 0.483 0.038 0.113 RESID 26 (L): 3.226 0.337 0.484 -0.871 1.131 0.025 RESID 27 (E): -2.202 0.136 -2.060 -0.725 0.641 0.261 RESID 28 (N): -1.587 -0.087 0.043 -0.731 -1.449 -0.752 RESID 29 (G): 0.342 ----- 0.800 -0.020 ----- -1.279 RESID 30 (H): -0.177 -0.103 -0.528 0.859 -1.481 -0.054 RESID 31 (E): 0.657 0.455 1.296 0.043 1.682 0.559 RESID 32 (I): 1.479 -0.172 0.511 -0.382 1.347 0.025 RESID 33 (L): -2.556 0.036 0.343 0.294 0.737 -1.132 RESID 34 (A): -0.782 0.106 0.602 0.058 -0.004 0.108 RESID 35 (H): -2.838 -0.077 -0.803 -0.164 -0.424 -1.247 RESID 36 (V): -3.421 -0.212 -0.368 1.277 0.599 1.087 RESID 37 (S): 0.607 -0.002 -1.070 -0.621 0.354 -0.109 RESID 38 (G): 13.186 ----- -0.971 0.038 ----- -0.142 RESID 39 (K): -1.693 -0.076 -0.663 -0.738 0.551 0.741 RESID 40 (I): -2.329 0.353 -1.153 -3.064 -0.097 -0.009 RESID 41 (R): 1.949 0.167 -1.006 -0.881 0.162 0.055 RESID 42 (M): 1.817 0.168 -2.087 0.148 0.370 0.095 RESID 43 (N): 1.564 -0.095 -0.452 -0.364 -0.470 -0.105 RESID 44 (Y): 4.331 0.241 -0.264 -0.435 2.279 0.433 RESID 45 (I): 4.553 -0.238 -1.556 0.460 2.559 0.097 RESID 46 (R): -1.443 0.068 -1.034 -0.591 0.019 0.238 RESID 47 (I): 1.901 -0.034 -2.181 0.539 -0.603 -0.371 RESID 48 (L): -1.872 -0.042 -0.228 0.305 -0.086 0.500 RESID 49 (P): ----- -0.445 -0.420 -0.242 -0.388 ----- RESID 50 (G): -0.589 ----- 0.223 -0.037 ----- 0.226 RESID 51 (D): -0.004 -0.162 0.550 1.337 -1.414 0.129 RESID 52 (K): 0.176 0.209 0.804 0.195 -1.305 -0.155 RESID 53 (V): -6.507 0.426 0.029 -1.516 0.778 -0.566 RESID 54 (T): -2.870 -0.121 0.879 -0.055 0.607 -0.602 RESID 55 (V): -3.805 0.008 0.402 0.326 -0.037 0.118 RESID 56 (E): -6.030 -0.007 0.854 -0.945 1.580 0.035 RESID 57 (M): 2.718 -0.203 0.499 -0.038 -0.815 -0.127 RESID 58 (S): -0.852 0.166 0.066 -1.866 2.018 0.574 RESID 59 (P): ----- -0.224 -0.287 -1.223 0.104 ----- RESID 60 (Y): -2.008 -0.067 0.676 -0.569 -0.646 -0.745 RESID 61 (D): -1.282 0.234 -1.585 -1.816 -1.001 -0.598 RESID 62 (L): 9.133 0.485 0.745 -0.743 0.704 0.128 RESID 63 (T): -2.319 0.079 1.510 1.498 0.670 0.208 RESID 64 (R): 0.638 -0.203 -0.253 0.215 -0.067 -0.498 RESID 65 (G): -0.932 ----- -1.073 -0.054 ----- 0.408 RESID 66 (R): -1.159 -0.618 1.074 -0.281 -0.983 -0.177 RESID 67 (I): -3.375 -0.619 -0.096 2.071 -0.320 0.047 RESID 68 (T): -2.495 -0.163 0.171 -0.860 -0.999 0.301 RESID 69 (Y): -1.855 -0.396 -0.541 1.166 0.119 0.030 RESID 70 (R): -0.990 0.185 0.333 0.352 0.263 -0.615 RESID 71 (Y): 0.137 -0.123 1.644 1.077 -1.939 -0.456 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 64 Average Difference: 0.242 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 72 Average Difference: -0.039 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 67 Average Difference: 0.124 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 67 Average Difference: 0.027 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 62 Average Difference: -0.107 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 64 Average Difference: 0.051 +/- 0.484 ppm