For BMRB entry 25446: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 122.619 1.152 RESID 2 (Q): HA 4.130 4.130 4.477 -0.347 RESID 2 (Q): CA 57.549 57.549 55.386 2.163 RESID 2 (Q): CB 30.162 30.162 30.131 0.031 RESID 2 (Q): H 9.634 9.634 8.483 1.151 RESID 3 (H): N 119.013 119.013 115.967 3.046 RESID 3 (H): HA 5.184 5.184 4.168 1.016 RESID 3 (H): CA 55.003 55.003 56.585 -1.582 RESID 3 (H): CB 31.088 31.088 27.686 3.402 RESID 3 (H): H 9.946 9.946 8.559 1.387 RESID 4 (A): N 122.550 122.550 120.842 1.708 RESID 4 (A): HA 3.891 3.891 3.974 -0.083 RESID 4 (A): CA 56.560 56.560 54.862 1.698 RESID 4 (A): CB 18.792 18.792 18.916 -0.124 RESID 4 (A): H 7.524 7.524 8.386 -0.862 RESID 5 (S): N 112.310 112.310 112.832 -0.522 RESID 5 (S): HA 4.295 4.295 4.184 0.111 RESID 5 (S): CA 62.089 62.089 60.987 1.102 RESID 5 (S): CB 62.421 62.421 62.626 -0.205 RESID 5 (S): H 8.772 8.772 8.073 0.699 RESID 6 (V): N 122.625 122.625 122.781 -0.156 RESID 6 (V): HA 4.111 4.111 3.828 0.283 RESID 6 (V): CA 65.708 65.708 66.435 -0.727 RESID 6 (V): CB 32.740 32.740 31.500 1.240 RESID 6 (V): H 7.657 7.657 7.518 0.139 RESID 7 (I): N 121.536 121.536 120.801 0.735 RESID 7 (I): HA 4.226 4.226 3.621 0.605 RESID 7 (I): CA 65.293 65.293 65.978 -0.685 RESID 7 (I): CB 38.631 38.631 37.227 1.404 RESID 7 (I): H 8.526 8.526 7.454 1.072 RESID 8 (A): N 121.229 121.229 121.267 -0.038 RESID 8 (A): HA 3.896 3.896 4.020 -0.124 RESID 8 (A): CA 56.242 56.242 55.478 0.764 RESID 8 (A): CB 18.731 18.731 18.041 0.690 RESID 8 (A): H 8.946 8.946 7.832 1.114 RESID 9 (Q): N 114.998 114.998 119.458 -4.460 RESID 9 (Q): HA 3.873 3.873 4.084 -0.211 RESID 9 (Q): CA 58.959 58.959 59.139 -0.180 RESID 9 (Q): CB 27.813 27.813 28.810 -0.997 RESID 9 (Q): H 7.731 7.731 8.254 -0.523 RESID 10 (F): N 120.075 120.075 121.052 -0.977 RESID 10 (F): HA 4.078 4.078 4.214 -0.136 RESID 10 (F): CA 60.853 60.853 61.834 -0.981 RESID 10 (F): CB 38.823 38.823 39.542 -0.719 RESID 10 (F): H 7.299 7.299 8.742 -1.443 RESID 11 (V): N 117.458 117.458 116.863 0.595 RESID 11 (V): HA 3.307 3.307 3.942 -0.635 RESID 11 (V): CA 66.444 66.444 65.820 0.623 RESID 11 (V): CB 31.688 31.688 32.008 -0.320 RESID 11 (V): H 8.363 8.363 8.276 0.087 RESID 12 (V): N 117.722 117.722 120.964 -3.242 RESID 12 (V): HA 3.747 3.747 3.923 -0.176 RESID 12 (V): CA 65.919 65.919 67.275 -1.356 RESID 12 (V): CB 31.267 31.267 31.110 0.157 RESID 12 (V): H 8.289 8.289 8.784 -0.495 RESID 13 (E): N 117.827 117.827 119.110 -1.283 RESID 13 (E): HA 3.742 3.742 3.980 -0.238 RESID 13 (E): CA 59.193 59.193 59.063 0.130 RESID 13 (E): CB 29.494 29.494 29.579 -0.085 RESID 13 (E): H 7.758 7.758 7.928 -0.170 RESID 14 (E): N 113.425 113.425 117.207 -3.782 RESID 14 (E): HA 3.772 3.772 3.902 -0.130 RESID 14 (E): CA 56.607 56.607 58.218 -1.611 RESID 14 (E): CB 29.499 29.499 29.101 0.398 RESID 14 (E): H 7.604 7.604 7.638 -0.034 RESID 15 (F): N 114.097 114.097 115.497 -1.400 RESID 15 (F): HA 4.941 4.941 4.519 0.422 RESID 15 (F): CA 57.993 57.993 59.775 -1.782 RESID 15 (F): CB 41.992 41.992 40.189 1.803 RESID 15 (F): H 7.916 7.916 7.119 0.797 RESID 16 (L): N 121.405 121.405 120.089 1.316 RESID 16 (L): HA 4.967 4.967 4.862 0.105 RESID 16 (L): CA 52.317 52.317 52.295 0.022 RESID 16 (L): CB 44.735 44.735 43.996 0.739 RESID 16 (L): H 8.046 8.046 8.383 -0.337 RESID 17 (P): HA 4.374 4.374 4.542 -0.168 RESID 17 (P): CA 64.665 64.665 63.750 0.915 RESID 18 (D): N 116.413 116.413 117.549 -1.136 RESID 18 (D): HA 4.584 4.584 4.629 -0.045 RESID 18 (D): CB 40.590 40.590 40.667 -0.077 RESID 18 (D): H 8.415 8.415 8.639 -0.224 RESID 19 (V): N 122.077 122.077 119.943 2.134 RESID 19 (V): HA 4.113 4.113 4.178 -0.065 RESID 19 (V): CA 61.347 61.347 60.462 0.885 RESID 19 (V): CB 33.387 33.387 34.092 -0.705 RESID 19 (V): H 7.771 7.771 7.299 0.472 RESID 20 (A): N 129.197 129.197 128.916 0.281 RESID 20 (A): HA 4.588 4.588 4.387 0.201 RESID 20 (A): CA 50.228 50.228 50.995 -0.767 RESID 20 (A): CB 17.423 17.423 18.110 -0.687 RESID 20 (A): H 8.765 8.765 8.481 0.284 RESID 21 (P): HA 4.074 4.074 4.240 -0.166 RESID 21 (P): CA 66.141 66.141 65.264 0.876 RESID 21 (P): CB 31.338 31.338 31.943 -0.605 RESID 22 (A): N 115.949 115.949 117.930 -1.981 RESID 22 (A): HA 4.117 4.117 4.222 -0.105 RESID 22 (A): CA 53.783 53.783 53.850 -0.067 RESID 22 (A): CB 18.752 18.752 18.369 0.383 RESID 22 (A): H 8.074 8.074 8.015 0.059 RESID 23 (D): N 115.451 115.451 118.256 -2.805 RESID 23 (D): HA 4.652 4.652 4.757 -0.105 RESID 23 (D): CA 54.444 54.444 54.127 0.317 RESID 23 (D): CB 41.140 41.140 40.941 0.199 RESID 23 (D): H 8.023 8.023 7.868 0.155 RESID 24 (V): N 121.382 121.382 120.947 0.435 RESID 24 (V): HA 3.828 3.828 4.116 -0.288 RESID 24 (V): CA 62.311 62.311 61.467 0.845 RESID 24 (V): CB 31.864 31.864 33.464 -1.600 RESID 24 (V): H 7.072 7.072 7.324 -0.252 RESID 25 (D): N 129.258 129.258 127.738 1.520 RESID 25 (D): HA 4.572 4.572 4.578 -0.006 RESID 25 (D): CA 54.470 54.470 54.699 -0.229 RESID 25 (D): H 8.499 8.499 8.848 -0.349 RESID 26 (V): N 121.736 121.736 118.709 3.027 RESID 26 (V): HA 4.108 4.108 3.852 0.256 RESID 26 (V): CA 64.476 64.476 63.785 0.691 RESID 26 (V): CB 31.217 31.217 31.911 -0.694 RESID 26 (V): H 8.566 8.566 7.860 0.706 RESID 27 (D): N 116.233 116.233 118.212 -1.979 RESID 27 (D): HA 5.154 5.154 4.687 0.467 RESID 27 (D): CA 54.123 54.123 54.208 -0.084 RESID 27 (D): CB 42.592 42.592 40.257 2.335 RESID 27 (D): H 8.638 8.638 7.966 0.672 RESID 28 (L): N 125.046 125.046 122.827 2.219 RESID 28 (L): HA 4.026 4.026 4.435 -0.409 RESID 28 (L): CA 55.867 55.867 54.717 1.150 RESID 28 (L): CB 43.408 43.408 43.420 -0.012 RESID 28 (L): H 7.389 7.389 7.447 -0.058 RESID 29 (D): N 125.807 125.807 126.120 -0.313 RESID 29 (D): HA 4.831 4.831 4.758 0.073 RESID 29 (D): H 8.731 8.731 8.634 0.097 RESID 30 (L): N 130.007 130.007 125.798 4.209 RESID 30 (L): HA 3.898 3.898 4.027 -0.129 RESID 30 (L): CA 56.419 56.419 56.964 -0.545 RESID 30 (L): CB 42.123 42.123 41.674 0.449 RESID 30 (L): H 9.744 9.744 8.690 1.054 RESID 31 (V): N 121.093 121.093 122.716 -1.623 RESID 31 (V): HA 4.226 4.226 3.668 0.558 RESID 31 (V): CA 64.391 64.391 65.640 -1.249 RESID 31 (V): CB 32.181 32.181 31.061 1.120 RESID 31 (V): H 8.166 8.166 7.865 0.301 RESID 32 (D): N 124.657 124.657 119.870 4.787 RESID 32 (D): HA 4.364 4.364 4.346 0.018 RESID 32 (D): CA 57.119 57.119 57.033 0.086 RESID 32 (D): CB 40.760 40.760 40.108 0.652 RESID 32 (D): H 9.365 9.365 8.088 1.277 RESID 33 (N): N 111.260 111.260 117.487 -6.227 RESID 33 (N): HA 4.740 4.740 4.542 0.198 RESID 33 (N): CA 53.812 53.812 52.791 1.021 RESID 33 (N): CB 39.106 39.106 37.633 1.474 RESID 33 (N): H 7.423 7.423 8.035 -0.612 RESID 34 (G): N 106.935 106.935 109.558 -2.623 RESID 34 (G): CA 46.624 46.624 46.960 -0.336 RESID 34 (G): H 7.648 7.648 8.624 -0.976 RESID 35 (V): N 120.307 120.307 121.454 -1.147 RESID 35 (V): HA 3.780 3.780 3.617 0.163 RESID 35 (V): CA 65.025 65.025 64.937 0.088 RESID 35 (V): CB 31.789 31.789 31.807 -0.018 RESID 35 (V): H 7.838 7.838 7.489 0.349 RESID 36 (I): N 116.154 116.154 118.953 -2.799 RESID 36 (I): HA 3.759 3.759 3.928 -0.169 RESID 36 (I): CA 60.576 60.576 63.463 -2.887 RESID 36 (I): CB 39.225 39.225 37.837 1.388 RESID 36 (I): H 7.337 7.337 8.776 -1.439 RESID 37 (D): N 126.730 126.730 120.461 6.269 RESID 37 (D): HA 4.729 4.729 3.556 1.173 RESID 37 (D): CA 51.637 51.637 56.590 -4.953 RESID 37 (D): CB 41.251 41.251 40.334 0.917 RESID 37 (D): H 7.921 7.921 8.042 -0.121 RESID 38 (S): N 113.176 113.176 113.593 -0.417 RESID 38 (S): HA 4.122 4.122 4.550 -0.428 RESID 38 (S): CA 61.062 61.062 59.708 1.354 RESID 39 (L): N 122.521 122.521 123.420 -0.899 RESID 39 (L): HA 4.273 4.273 4.175 0.098 RESID 39 (L): CA 57.370 57.370 58.242 -0.872 RESID 39 (L): CB 41.259 41.259 41.923 -0.664 RESID 39 (L): H 7.675 7.675 7.689 -0.014 RESID 40 (G): N 111.971 111.971 106.685 5.286 RESID 40 (G): CA 48.120 48.120 46.938 1.182 RESID 40 (G): H 8.776 8.776 7.599 1.177 RESID 41 (L): N 122.579 122.579 123.691 -1.112 RESID 41 (L): HA 3.845 3.845 4.123 -0.278 RESID 41 (L): CA 58.265 58.265 57.868 0.397 RESID 41 (L): CB 41.579 41.579 42.082 -0.503 RESID 41 (L): H 8.551 8.551 8.767 -0.216 RESID 42 (L): N 116.126 116.126 119.473 -3.347 RESID 42 (L): HA 4.009 4.009 3.974 0.035 RESID 42 (L): CA 58.101 58.101 58.325 -0.224 RESID 42 (L): CB 40.947 40.947 41.733 -0.786 RESID 42 (L): H 7.213 7.213 7.790 -0.577 RESID 43 (K): N 119.793 119.793 119.366 0.427 RESID 43 (K): HA 4.282 4.282 4.104 0.178 RESID 43 (K): CA 59.570 59.570 60.029 -0.459 RESID 43 (K): CB 32.537 32.537 32.565 -0.028 RESID 43 (K): H 7.664 7.664 7.533 0.131 RESID 44 (V): N 121.147 121.147 121.231 -0.084 RESID 44 (V): HA 3.937 3.937 3.928 0.009 RESID 44 (V): CA 66.818 66.818 67.028 -0.210 RESID 44 (V): CB 31.559 31.559 31.998 -0.439 RESID 44 (V): H 8.278 8.278 8.838 -0.560 RESID 45 (I): N 119.222 119.222 120.412 -1.190 RESID 45 (I): HA 3.405 3.405 3.708 -0.303 RESID 45 (I): CA 66.061 66.061 64.322 1.739 RESID 45 (I): CB 38.239 38.239 37.200 1.039 RESID 45 (I): H 8.127 8.127 8.669 -0.542 RESID 46 (A): N 121.011 121.011 122.583 -1.572 RESID 46 (A): HA 4.232 4.232 4.140 0.092 RESID 46 (A): CA 54.960 54.960 55.199 -0.239 RESID 46 (A): CB 18.340 18.340 18.320 0.020 RESID 46 (A): H 7.811 7.811 7.861 -0.050 RESID 47 (W): N 121.158 121.158 121.310 -0.152 RESID 47 (W): HA 4.235 4.235 4.479 -0.244 RESID 47 (W): CA 61.834 61.834 59.962 1.872 RESID 47 (W): CB 28.220 28.220 29.600 -1.380 RESID 47 (W): H 8.094 8.094 8.382 -0.288 RESID 48 (L): N 118.890 118.890 121.184 -2.294 RESID 48 (L): HA 3.573 3.573 3.211 0.362 RESID 48 (L): CA 58.192 58.192 58.398 -0.206 RESID 48 (L): CB 42.254 42.254 41.560 0.694 RESID 48 (L): H 8.704 8.704 8.667 0.037 RESID 49 (E): N 118.917 118.917 118.279 0.638 RESID 49 (E): HA 4.046 4.046 3.967 0.079 RESID 49 (E): CA 59.708 59.708 59.227 0.481 RESID 49 (E): CB 29.616 29.616 28.730 0.885 RESID 49 (E): H 7.808 7.808 8.344 -0.536 RESID 50 (D): N 119.614 119.614 120.008 -0.394 RESID 50 (D): HA 4.240 4.240 4.404 -0.164 RESID 50 (D): CA 57.009 57.009 56.553 0.456 RESID 50 (D): CB 42.377 42.377 41.088 1.289 RESID 50 (D): H 7.677 7.677 7.599 0.078 RESID 51 (R): N 116.918 116.918 117.841 -0.923 RESID 51 (R): HA 3.725 3.725 3.981 -0.256 RESID 51 (R): CA 56.288 56.288 58.369 -2.081 RESID 51 (R): CB 29.284 29.284 30.293 -1.009 RESID 51 (R): H 8.876 8.876 7.929 0.947 RESID 52 (F): N 112.278 112.278 113.947 -1.669 RESID 52 (F): HA 4.657 4.657 4.631 0.026 RESID 52 (F): CA 57.050 57.050 58.300 -1.250 RESID 52 (F): CB 40.752 40.752 39.809 0.943 RESID 52 (F): H 7.330 7.330 7.619 -0.289 RESID 53 (G): N 109.717 109.717 109.512 0.205 RESID 53 (G): CA 46.646 46.646 45.683 0.963 RESID 53 (G): H 7.411 7.411 8.242 -0.831 RESID 54 (I): N 119.148 119.148 120.880 -1.732 RESID 54 (I): HA 3.943 3.943 4.088 -0.145 RESID 54 (I): CA 60.600 60.600 60.653 -0.053 RESID 54 (I): CB 39.509 39.509 38.489 1.020 RESID 54 (I): H 6.901 6.901 7.608 -0.707 RESID 55 (A): N 129.774 129.774 130.433 -0.659 RESID 55 (A): HA 4.402 4.402 4.313 0.089 RESID 55 (A): CA 51.648 51.648 51.961 -0.313 RESID 55 (A): H 8.538 8.538 8.529 0.009 RESID 56 (A): N 126.034 126.034 125.252 0.782 RESID 56 (A): HA 4.273 4.273 4.005 0.268 RESID 56 (A): CA 53.612 53.612 54.367 -0.755 RESID 56 (A): CB 19.122 19.122 18.375 0.747 RESID 56 (A): H 8.620 8.620 8.832 -0.212 RESID 57 (D): N 115.649 115.649 116.971 -1.322 RESID 57 (D): HA 4.476 4.476 4.343 0.133 RESID 57 (D): CA 55.170 55.170 56.265 -1.095 RESID 57 (D): H 8.321 8.321 8.596 -0.275 RESID 58 (D): N 118.298 118.298 118.702 -0.404 RESID 58 (D): HA 4.668 4.668 4.393 0.275 RESID 58 (D): CA 54.802 54.802 55.880 -1.078 RESID 58 (D): H 7.971 7.971 7.878 0.093 RESID 59 (V): N 118.443 118.443 118.392 0.051 RESID 59 (V): HA 4.209 4.209 4.124 0.085 RESID 59 (V): CA 62.070 62.070 61.005 1.065 RESID 59 (V): CB 33.330 33.330 34.810 -1.480 RESID 59 (V): H 7.700 7.700 7.473 0.227 RESID 60 (E): N 122.777 122.777 126.308 -3.531 RESID 60 (E): HA 4.283 4.283 4.367 -0.084 RESID 60 (E): CA 56.318 56.318 55.646 0.672 RESID 60 (E): CB 29.877 29.877 30.776 -0.899 RESID 60 (E): H 8.416 8.416 8.202 0.214 RESID 61 (L): N 124.910 124.910 124.933 -0.023 RESID 61 (L): HA 4.357 4.357 4.531 -0.174 RESID 61 (L): CA 55.162 55.162 54.843 0.319 RESID 61 (L): CB 41.845 41.845 42.679 -0.834 RESID 61 (L): H 8.249 8.249 8.416 -0.167 RESID 62 (S): N 118.228 118.228 117.354 0.874 RESID 62 (S): HA 4.816 4.816 4.861 -0.045 RESID 62 (S): CB 63.963 63.963 65.402 -1.439 RESID 62 (S): H 8.025 8.025 8.223 -0.198 RESID 63 (P): HA 4.254 4.254 4.651 -0.397 RESID 63 (P): CA 64.894 64.894 64.963 -0.069 RESID 64 (E): N 116.457 116.457 117.770 -1.313 RESID 64 (E): HA 3.867 3.867 4.112 -0.245 RESID 64 (E): CA 58.746 58.746 58.870 -0.124 RESID 64 (E): CB 28.707 28.707 28.839 -0.132 RESID 64 (E): H 8.310 8.310 8.874 -0.564 RESID 65 (H): N 114.998 114.998 119.966 -4.968 RESID 65 (H): HA 4.297 4.297 4.230 0.067 RESID 65 (H): CA 57.365 57.365 58.359 -0.994 RESID 65 (H): CB 29.607 29.607 29.639 -0.032 RESID 65 (H): H 7.324 7.324 7.813 -0.489 RESID 66 (F): N 115.965 115.965 115.260 0.705 RESID 66 (F): HA 4.782 4.782 4.562 0.220 RESID 66 (F): CA 55.666 55.666 58.419 -2.753 RESID 66 (F): CB 38.984 38.984 38.851 0.133 RESID 66 (F): H 7.245 7.245 7.762 -0.517 RESID 67 (R): N 112.179 112.179 120.391 -8.212 RESID 67 (R): HA 4.084 4.084 4.007 0.077 RESID 67 (R): CA 58.291 58.291 58.472 -0.181 RESID 67 (R): CB 31.637 31.637 30.804 0.833 RESID 67 (R): H 6.632 6.632 7.560 -0.928 RESID 68 (S): N 109.181 109.181 108.172 1.009 RESID 68 (S): HA 4.985 4.985 4.619 0.366 RESID 68 (S): CA 55.664 55.664 56.515 -0.851 RESID 68 (S): CB 67.608 67.608 64.309 3.299 RESID 68 (S): H 8.139 8.139 7.512 0.627 RESID 69 (I): N 122.526 122.526 126.628 -4.102 RESID 69 (I): HA 3.682 3.682 3.791 -0.109 RESID 69 (I): CA 66.738 66.738 65.031 1.707 RESID 69 (I): CB 36.988 36.988 37.991 -1.003 RESID 69 (I): H 9.770 9.770 9.169 0.601 RESID 70 (R): N 118.671 118.671 120.556 -1.885 RESID 70 (R): HA 3.968 3.968 4.122 -0.153 RESID 70 (R): CA 60.329 60.329 59.943 0.386 RESID 70 (R): CB 30.300 30.300 29.882 0.418 RESID 70 (R): H 8.860 8.860 7.716 1.144 RESID 71 (S): N 117.722 117.722 115.091 2.631 RESID 71 (S): HA 4.346 4.346 4.153 0.193 RESID 71 (S): CB 62.962 62.962 62.779 0.183 RESID 71 (S): H 8.534 8.534 7.606 0.928 RESID 72 (I): N 127.380 127.380 122.359 5.021 RESID 72 (I): HA 3.925 3.925 3.751 0.174 RESID 72 (I): CA 66.745 66.745 65.189 1.556 RESID 72 (I): CB 37.361 37.361 37.430 -0.069 RESID 72 (I): H 8.789 8.789 7.318 1.471 RESID 73 (D): N 121.443 121.443 120.673 0.770 RESID 73 (D): HA 4.012 4.012 4.222 -0.210 RESID 73 (D): CA 59.100 59.100 57.659 1.441 RESID 73 (D): CB 43.680 43.680 39.812 3.868 RESID 73 (D): H 8.699 8.699 8.197 0.502 RESID 74 (A): N 118.799 118.799 122.223 -3.424 RESID 74 (A): HA 4.039 4.039 3.998 0.041 RESID 74 (A): CA 55.235 55.235 54.935 0.300 RESID 74 (A): CB 17.949 17.949 18.109 -0.160 RESID 74 (A): H 8.042 8.042 7.642 0.400 RESID 75 (F): N 121.125 121.125 117.932 3.193 RESID 75 (F): HA 4.045 4.045 4.168 -0.123 RESID 75 (F): CA 60.951 60.951 61.881 -0.930 RESID 75 (F): CB 38.871 38.871 38.642 0.229 RESID 75 (F): H 8.369 8.369 7.532 0.837 RESID 76 (V): N 120.715 120.715 119.467 1.248 RESID 76 (V): HA 2.950 2.950 3.617 -0.667 RESID 76 (V): CA 66.829 66.829 67.091 -0.262 RESID 76 (V): CB 31.227 31.227 31.343 -0.116 RESID 76 (V): H 8.555 8.555 8.593 -0.038 RESID 77 (V): N 121.286 121.286 119.048 2.238 RESID 77 (V): HA 3.493 3.493 3.540 -0.047 RESID 77 (V): CA 66.778 66.778 66.222 0.557 RESID 77 (V): CB 31.866 31.866 31.622 0.244 RESID 77 (V): H 8.770 8.770 8.288 0.482 RESID 78 (G): N 106.349 106.349 106.054 0.295 RESID 78 (G): CA 46.632 46.632 46.706 -0.074 RESID 78 (G): H 7.976 7.976 8.033 -0.057 RESID 79 (A): N 120.998 120.998 122.376 -1.378 RESID 79 (A): HA 4.207 4.207 4.658 -0.451 RESID 79 (A): CA 52.796 52.796 53.030 -0.234 RESID 79 (A): CB 19.266 19.266 20.707 -1.441 RESID 79 (A): H 7.647 7.647 7.518 0.129 RESID 80 (T): N 107.402 107.402 113.945 -6.543 RESID 80 (T): HA 4.454 4.454 4.435 0.019 RESID 80 (T): CA 61.337 61.337 61.878 -0.541 RESID 80 (T): CB 70.703 70.703 70.899 -0.196 RESID 80 (T): H 7.469 7.469 8.115 -0.646 RESID 81 (T): N 119.746 119.746 117.677 2.069 RESID 81 (T): HA 4.668 4.668 4.565 0.103 RESID 81 (T): CA 60.448 60.448 58.487 1.961 RESID 81 (T): CB 70.062 70.062 69.514 0.548 RESID 81 (T): H 7.684 7.684 8.004 -0.320 RESID 82 (P): HA 4.699 4.699 4.785 -0.086 RESID 82 (P): CA 61.610 61.610 60.723 0.887 RESID 82 (P): CB 31.004 31.004 31.738 -0.734 RESID 83 (P): HA 4.473 4.473 4.386 0.087 RESID 83 (P): CA 62.811 62.811 62.241 0.570 RESID 83 (P): CB 32.081 32.081 32.299 -0.218 RESID 84 (V): N 120.611 120.611 122.422 -1.811 RESID 84 (V): HA 4.047 4.047 4.316 -0.269 RESID 84 (V): CA 62.313 62.313 59.912 2.401 RESID 84 (V): CB 32.872 32.872 35.434 -2.562 RESID 84 (V): H 8.240 8.240 8.228 0.012 RESID 85 (E): N 125.076 125.076 126.371 -1.295 RESID 85 (E): H 8.434 8.434 8.655 -0.221 RESID 86 (A): N 126.280 126.280 117.805 8.475 RESID 86 (A): CA 52.288 52.288 50.951 1.337 RESID 86 (A): H 8.340 8.340 7.518 0.822 RESID 87 (K): N 121.709 121.709 121.438 0.271 RESID 87 (K): CB 33.204 33.204 32.912 0.292 RESID 87 (K): H 8.334 8.334 8.437 -0.103 RESID 88 (L): N 125.379 125.379 126.075 -0.696 RESID 88 (L): HA 0.000 0.000 4.398 -4.398 RESID 88 (L): H 8.435 8.435 8.620 -0.185 N HA C CA CB H RESID 3 (H): 3.046 1.016 ----- -1.582 3.402 1.387 RESID 4 (A): 1.708 -0.083 ----- 1.698 -0.124 -0.862 RESID 5 (S): -0.522 0.111 ----- 1.102 -0.205 0.699 RESID 6 (V): -0.156 0.283 ----- -0.727 1.240 0.139 RESID 7 (I): 0.735 0.605 ----- -0.685 1.404 1.072 RESID 8 (A): -0.038 -0.124 ----- 0.764 0.690 1.114 RESID 9 (Q): -4.460 -0.211 ----- -0.180 -0.997 -0.523 RESID 10 (F): -0.977 -0.136 ----- -0.981 -0.719 -1.443 RESID 11 (V): 0.595 -0.635 ----- 0.623 -0.320 0.087 RESID 12 (V): -3.242 -0.176 ----- -1.356 0.157 -0.495 RESID 13 (E): -1.283 -0.238 ----- 0.130 -0.085 -0.170 RESID 14 (E): -3.782 -0.130 ----- -1.611 0.398 -0.034 RESID 15 (F): -1.400 0.422 ----- -1.782 1.803 0.797 RESID 16 (L): 1.316 0.105 ----- 0.022 0.739 -0.337 RESID 17 (P): ----- -0.168 ----- 0.915 ----- ----- RESID 18 (D): -1.136 -0.045 ----- ----- -0.077 -0.224 RESID 19 (V): 2.134 -0.065 ----- 0.885 -0.705 0.472 RESID 20 (A): 0.281 0.201 ----- -0.767 -0.687 0.284 RESID 21 (P): ----- -0.166 ----- 0.876 -0.605 ----- RESID 22 (A): -1.981 -0.105 ----- -0.067 0.383 0.059 RESID 23 (D): -2.805 -0.105 ----- 0.317 0.199 0.155 RESID 24 (V): 0.435 -0.288 ----- 0.845 -1.600 -0.252 RESID 25 (D): 1.520 -0.006 ----- -0.229 ----- -0.349 RESID 26 (V): 3.027 0.256 ----- 0.691 -0.694 0.706 RESID 27 (D): -1.979 0.467 ----- -0.084 2.335 0.672 RESID 28 (L): 2.219 -0.409 ----- 1.150 -0.012 -0.058 RESID 29 (D): -0.313 0.073 ----- ----- ----- 0.097 RESID 30 (L): 4.209 -0.129 ----- -0.545 0.449 1.054 RESID 31 (V): -1.623 0.558 ----- -1.249 1.120 0.301 RESID 32 (D): 4.787 0.018 ----- 0.086 0.652 1.277 RESID 33 (N): -6.227 0.198 ----- 1.021 1.474 -0.612 RESID 34 (G): -2.623 ----- ----- -0.336 ----- -0.976 RESID 35 (V): -1.147 0.163 ----- 0.088 -0.018 0.349 RESID 36 (I): -2.799 -0.169 ----- -2.887 1.388 -1.439 RESID 37 (D): 6.269 1.173 ----- -4.953 0.917 -0.121 RESID 38 (S): -0.417 -0.428 ----- 1.354 ----- ----- RESID 39 (L): -0.899 0.098 ----- -0.872 -0.664 -0.014 RESID 40 (G): 5.286 ----- ----- 1.182 ----- 1.177 RESID 41 (L): -1.112 -0.278 ----- 0.397 -0.503 -0.216 RESID 42 (L): -3.347 0.035 ----- -0.224 -0.786 -0.577 RESID 43 (K): 0.427 0.178 ----- -0.459 -0.028 0.131 RESID 44 (V): -0.084 0.009 ----- -0.210 -0.439 -0.560 RESID 45 (I): -1.190 -0.303 ----- 1.739 1.039 -0.542 RESID 46 (A): -1.572 0.092 ----- -0.239 0.020 -0.050 RESID 47 (W): -0.152 -0.244 ----- 1.872 -1.380 -0.288 RESID 48 (L): -2.294 0.362 ----- -0.206 0.694 0.037 RESID 49 (E): 0.638 0.079 ----- 0.481 0.885 -0.536 RESID 50 (D): -0.394 -0.164 ----- 0.456 1.289 0.078 RESID 51 (R): -0.923 -0.256 ----- -2.081 -1.009 0.947 RESID 52 (F): -1.669 0.026 ----- -1.250 0.943 -0.289 RESID 53 (G): 0.205 ----- ----- 0.963 ----- -0.831 RESID 54 (I): -1.732 -0.145 ----- -0.053 1.020 -0.707 RESID 55 (A): -0.659 0.089 ----- -0.313 ----- 0.009 RESID 56 (A): 0.782 0.268 ----- -0.755 0.747 -0.212 RESID 57 (D): -1.322 0.133 ----- -1.095 ----- -0.275 RESID 58 (D): -0.404 0.275 ----- -1.078 ----- 0.093 RESID 59 (V): 0.051 0.085 ----- 1.065 -1.480 0.227 RESID 60 (E): -3.531 -0.084 ----- 0.672 -0.899 0.214 RESID 61 (L): -0.023 -0.174 ----- 0.319 -0.834 -0.167 RESID 62 (S): 0.874 -0.045 ----- ----- -1.439 -0.198 RESID 63 (P): ----- -0.397 ----- -0.069 ----- ----- RESID 64 (E): -1.313 -0.245 ----- -0.124 -0.132 -0.564 RESID 65 (H): -4.968 0.067 ----- -0.994 -0.032 -0.489 RESID 66 (F): 0.705 0.220 ----- -2.753 0.133 -0.517 RESID 67 (R): -8.212 0.077 ----- -0.181 0.833 -0.928 RESID 68 (S): 1.009 0.366 ----- -0.851 3.299 0.627 RESID 69 (I): -4.102 -0.109 ----- 1.707 -1.003 0.601 RESID 70 (R): -1.885 -0.153 ----- 0.386 0.418 1.144 RESID 71 (S): 2.631 0.193 ----- ----- 0.183 0.928 RESID 72 (I): 5.021 0.174 ----- 1.556 -0.069 1.471 RESID 73 (D): 0.770 -0.210 ----- 1.441 3.868 0.502 RESID 74 (A): -3.424 0.041 ----- 0.300 -0.160 0.400 RESID 75 (F): 3.193 -0.123 ----- -0.930 0.229 0.837 RESID 76 (V): 1.248 -0.667 ----- -0.262 -0.116 -0.038 RESID 77 (V): 2.238 -0.047 ----- 0.557 0.244 0.482 RESID 78 (G): 0.295 ----- ----- -0.074 ----- -0.057 RESID 79 (A): -1.378 -0.451 ----- -0.234 -1.441 0.129 RESID 80 (T): -6.543 0.019 ----- -0.541 -0.196 -0.646 RESID 81 (T): 2.069 0.103 ----- 1.961 0.548 -0.320 RESID 82 (P): ----- -0.086 ----- 0.887 -0.734 ----- RESID 83 (P): ----- 0.087 ----- 0.570 -0.218 ----- RESID 84 (V): -1.811 -0.269 ----- 2.401 -2.562 0.012 RESID 85 (E): -1.295 ----- ----- ----- ----- -0.221 RESID 86 (A): 8.475 ----- ----- 1.337 ----- 0.822 RESID 87 (K): 0.271 ----- ----- ----- 0.292 -0.103 RESID 88 (L): -0.696 -4.398 ----- ----- ----- -0.185 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 82 Average Difference: 0.320 +/- 2.745 ppm DATA CS_STAT_INFO HA RMS: 0.575 ppm Count: 80 Average Difference: 0.054 +/- 0.576 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 80 Average Difference: -0.014 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 72 Average Difference: -0.173 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 81 Average Difference: -0.066 +/- 0.637 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 122.754 1.017 RESID 2 (Q): HA 4.130 4.130 4.407 -0.277 RESID 2 (Q): CA 57.549 57.549 55.574 1.975 RESID 2 (Q): CB 30.162 30.162 29.317 0.845 RESID 2 (Q): H 9.634 9.634 8.384 1.250 RESID 3 (H): N 119.013 119.013 120.224 -1.211 RESID 3 (H): HA 5.184 5.184 4.135 1.049 RESID 3 (H): CA 55.003 55.003 56.334 -1.331 RESID 3 (H): CB 31.088 31.088 27.835 3.253 RESID 3 (H): H 9.946 9.946 9.020 0.926 RESID 4 (A): N 122.550 122.550 120.812 1.738 RESID 4 (A): HA 3.891 3.891 4.140 -0.249 RESID 4 (A): CA 56.560 56.560 54.987 1.573 RESID 4 (A): CB 18.792 18.792 19.010 -0.218 RESID 4 (A): H 7.524 7.524 8.229 -0.705 RESID 5 (S): N 112.310 112.310 112.874 -0.564 RESID 5 (S): HA 4.295 4.295 4.137 0.158 RESID 5 (S): CA 62.089 62.089 60.918 1.171 RESID 5 (S): CB 62.421 62.421 62.630 -0.209 RESID 5 (S): H 8.772 8.772 8.269 0.503 RESID 6 (V): N 122.625 122.625 122.783 -0.158 RESID 6 (V): HA 4.111 4.111 3.768 0.343 RESID 6 (V): CA 65.708 65.708 66.217 -0.509 RESID 6 (V): CB 32.740 32.740 31.842 0.898 RESID 6 (V): H 7.657 7.657 7.400 0.257 RESID 7 (I): N 121.536 121.536 119.940 1.596 RESID 7 (I): HA 4.226 4.226 3.744 0.482 RESID 7 (I): CA 65.293 65.293 65.145 0.148 RESID 7 (I): CB 38.631 38.631 37.417 1.214 RESID 7 (I): H 8.526 8.526 7.390 1.136 RESID 8 (A): N 121.229 121.229 121.767 -0.538 RESID 8 (A): HA 3.896 3.896 4.052 -0.156 RESID 8 (A): CA 56.242 56.242 55.573 0.669 RESID 8 (A): CB 18.731 18.731 18.174 0.557 RESID 8 (A): H 8.946 8.946 7.741 1.205 RESID 9 (Q): N 114.998 114.998 119.192 -4.194 RESID 9 (Q): HA 3.873 3.873 4.065 -0.192 RESID 9 (Q): CA 58.959 58.959 58.355 0.605 RESID 9 (Q): CB 27.813 27.813 28.235 -0.422 RESID 9 (Q): H 7.731 7.731 8.167 -0.436 RESID 10 (F): N 120.075 120.075 121.316 -1.241 RESID 10 (F): HA 4.078 4.078 4.124 -0.046 RESID 10 (F): CA 60.853 60.853 61.923 -1.070 RESID 10 (F): CB 38.823 38.823 39.395 -0.572 RESID 10 (F): H 7.299 7.299 8.684 -1.385 RESID 11 (V): N 117.458 117.458 118.617 -1.159 RESID 11 (V): HA 3.307 3.307 3.881 -0.574 RESID 11 (V): CA 66.444 66.444 66.195 0.249 RESID 11 (V): CB 31.688 31.688 32.313 -0.625 RESID 11 (V): H 8.363 8.363 8.339 0.024 RESID 12 (V): N 117.722 117.722 119.845 -2.123 RESID 12 (V): HA 3.747 3.747 2.585 1.162 RESID 12 (V): CA 65.919 65.919 65.883 0.035 RESID 12 (V): CB 31.267 31.267 30.957 0.310 RESID 12 (V): H 8.289 8.289 8.222 0.067 RESID 13 (E): N 117.827 117.827 118.613 -0.786 RESID 13 (E): HA 3.742 3.742 3.853 -0.111 RESID 13 (E): CA 59.193 59.193 58.953 0.240 RESID 13 (E): CB 29.494 29.494 28.907 0.587 RESID 13 (E): H 7.758 7.758 7.851 -0.093 RESID 14 (E): N 113.425 113.425 118.558 -5.133 RESID 14 (E): HA 3.772 3.772 4.048 -0.276 RESID 14 (E): CA 56.607 56.607 58.089 -1.482 RESID 14 (E): CB 29.499 29.499 29.980 -0.481 RESID 14 (E): H 7.604 7.604 7.703 -0.099 RESID 15 (F): N 114.097 114.097 112.085 2.012 RESID 15 (F): HA 4.941 4.941 4.781 0.160 RESID 15 (F): CA 57.993 57.993 57.588 0.405 RESID 15 (F): CB 41.992 41.992 40.949 1.043 RESID 15 (F): H 7.916 7.916 6.985 0.931 RESID 16 (L): N 121.405 121.405 122.352 -0.947 RESID 16 (L): HA 4.967 4.967 4.727 0.240 RESID 16 (L): CA 52.317 52.317 52.026 0.291 RESID 16 (L): CB 44.735 44.735 43.752 0.983 RESID 16 (L): H 8.046 8.046 7.366 0.680 RESID 17 (P): HA 4.374 4.374 4.439 -0.065 RESID 17 (P): CA 64.665 64.665 63.049 1.616 RESID 18 (D): N 116.413 116.413 118.103 -1.690 RESID 18 (D): HA 4.584 4.584 4.468 0.116 RESID 18 (D): CB 40.590 40.590 40.217 0.374 RESID 18 (D): H 8.415 8.415 8.643 -0.228 RESID 19 (V): N 122.077 122.077 118.951 3.126 RESID 19 (V): HA 4.113 4.113 4.088 0.025 RESID 19 (V): CA 61.347 61.347 61.145 0.202 RESID 19 (V): CB 33.387 33.387 34.834 -1.447 RESID 19 (V): H 7.771 7.771 7.093 0.678 RESID 20 (A): N 129.197 129.197 128.074 1.123 RESID 20 (A): HA 4.588 4.588 4.376 0.212 RESID 20 (A): CA 50.228 50.228 50.766 -0.538 RESID 20 (A): CB 17.423 17.423 18.135 -0.712 RESID 20 (A): H 8.765 8.765 8.536 0.229 RESID 21 (P): HA 4.074 4.074 4.182 -0.108 RESID 21 (P): CA 66.141 66.141 65.076 1.065 RESID 21 (P): CB 31.338 31.338 31.850 -0.512 RESID 22 (A): N 115.949 115.949 118.949 -3.000 RESID 22 (A): HA 4.117 4.117 4.203 -0.086 RESID 22 (A): CA 53.783 53.783 53.775 0.008 RESID 22 (A): CB 18.752 18.752 18.447 0.305 RESID 22 (A): H 8.074 8.074 7.992 0.082 RESID 23 (D): N 115.451 115.451 116.731 -1.280 RESID 23 (D): HA 4.652 4.652 4.669 -0.017 RESID 23 (D): CA 54.444 54.444 53.271 1.173 RESID 23 (D): CB 41.140 41.140 40.625 0.515 RESID 23 (D): H 8.023 8.023 7.780 0.243 RESID 24 (V): N 121.382 121.382 121.115 0.267 RESID 24 (V): HA 3.828 3.828 4.114 -0.286 RESID 24 (V): CA 62.311 62.311 61.963 0.348 RESID 24 (V): CB 31.864 31.864 33.029 -1.165 RESID 24 (V): H 7.072 7.072 7.346 -0.274 RESID 25 (D): N 129.258 129.258 126.864 2.394 RESID 25 (D): HA 4.572 4.572 4.590 -0.018 RESID 25 (D): CA 54.470 54.470 53.763 0.707 RESID 25 (D): H 8.499 8.499 8.827 -0.328 RESID 26 (V): N 121.736 121.736 120.222 1.514 RESID 26 (V): HA 4.108 4.108 3.946 0.162 RESID 26 (V): CA 64.476 64.476 63.488 0.988 RESID 26 (V): CB 31.217 31.217 31.057 0.160 RESID 26 (V): H 8.566 8.566 8.154 0.412 RESID 27 (D): N 116.233 116.233 119.152 -2.919 RESID 27 (D): HA 5.154 5.154 4.699 0.455 RESID 27 (D): CA 54.123 54.123 53.519 0.604 RESID 27 (D): CB 42.592 42.592 41.493 1.099 RESID 27 (D): H 8.638 8.638 7.898 0.740 RESID 28 (L): N 125.046 125.046 122.389 2.657 RESID 28 (L): HA 4.026 4.026 4.470 -0.444 RESID 28 (L): CA 55.867 55.867 54.378 1.489 RESID 28 (L): CB 43.408 43.408 43.952 -0.544 RESID 28 (L): H 7.389 7.389 7.564 -0.175 RESID 29 (D): N 125.807 125.807 124.787 1.020 RESID 29 (D): HA 4.831 4.831 4.662 0.169 RESID 29 (D): H 8.731 8.731 8.552 0.179 RESID 30 (L): N 130.007 130.007 123.125 6.882 RESID 30 (L): HA 3.898 3.898 4.098 -0.200 RESID 30 (L): CA 56.419 56.419 56.537 -0.118 RESID 30 (L): CB 42.123 42.123 41.328 0.795 RESID 30 (L): H 9.744 9.744 8.498 1.246 RESID 31 (V): N 121.093 121.093 122.189 -1.096 RESID 31 (V): HA 4.226 4.226 3.591 0.635 RESID 31 (V): CA 64.391 64.391 66.528 -2.136 RESID 31 (V): CB 32.181 32.181 30.959 1.222 RESID 31 (V): H 8.166 8.166 7.946 0.220 RESID 32 (D): N 124.657 124.657 119.561 5.096 RESID 32 (D): HA 4.364 4.364 4.359 0.005 RESID 32 (D): CA 57.119 57.119 56.954 0.165 RESID 32 (D): CB 40.760 40.760 40.028 0.732 RESID 32 (D): H 9.365 9.365 7.984 1.381 RESID 33 (N): N 111.260 111.260 117.862 -6.602 RESID 33 (N): HA 4.740 4.740 4.573 0.167 RESID 33 (N): CA 53.812 53.812 52.949 0.863 RESID 33 (N): CB 39.106 39.106 37.898 1.208 RESID 33 (N): H 7.423 7.423 7.968 -0.545 RESID 34 (G): N 106.935 106.935 109.725 -2.790 RESID 34 (G): CA 46.624 46.624 47.176 -0.552 RESID 34 (G): H 7.648 7.648 8.638 -0.990 RESID 35 (V): N 120.307 120.307 121.733 -1.426 RESID 35 (V): HA 3.780 3.780 3.629 0.151 RESID 35 (V): CA 65.025 65.025 64.647 0.378 RESID 35 (V): CB 31.789 31.789 31.540 0.249 RESID 35 (V): H 7.838 7.838 7.399 0.439 RESID 36 (I): N 116.154 116.154 119.330 -3.176 RESID 36 (I): HA 3.759 3.759 3.782 -0.023 RESID 36 (I): CA 60.576 60.576 63.971 -3.395 RESID 36 (I): CB 39.225 39.225 37.707 1.518 RESID 36 (I): H 7.337 7.337 8.753 -1.416 RESID 37 (D): N 126.730 126.730 120.255 6.475 RESID 37 (D): HA 4.729 4.729 3.812 0.917 RESID 37 (D): CA 51.637 51.637 56.572 -4.935 RESID 37 (D): CB 41.251 41.251 40.064 1.187 RESID 37 (D): H 7.921 7.921 7.880 0.041 RESID 38 (S): N 113.176 113.176 113.916 -0.740 RESID 38 (S): HA 4.122 4.122 4.544 -0.422 RESID 38 (S): CA 61.062 61.062 60.044 1.018 RESID 39 (L): N 122.521 122.521 122.774 -0.253 RESID 39 (L): HA 4.273 4.273 4.125 0.148 RESID 39 (L): CA 57.370 57.370 58.485 -1.115 RESID 39 (L): CB 41.259 41.259 42.015 -0.756 RESID 39 (L): H 7.675 7.675 7.715 -0.040 RESID 40 (G): N 111.971 111.971 106.630 5.341 RESID 40 (G): CA 48.120 48.120 46.921 1.199 RESID 40 (G): H 8.776 8.776 7.563 1.213 RESID 41 (L): N 122.579 122.579 123.679 -1.100 RESID 41 (L): HA 3.845 3.845 4.197 -0.352 RESID 41 (L): CA 58.265 58.265 57.820 0.445 RESID 41 (L): CB 41.579 41.579 42.067 -0.488 RESID 41 (L): H 8.551 8.551 8.522 0.029 RESID 42 (L): N 116.126 116.126 119.449 -3.323 RESID 42 (L): HA 4.009 4.009 3.924 0.085 RESID 42 (L): CA 58.101 58.101 58.676 -0.575 RESID 42 (L): CB 40.947 40.947 41.687 -0.740 RESID 42 (L): H 7.213 7.213 7.930 -0.717 RESID 43 (K): N 119.793 119.793 119.221 0.572 RESID 43 (K): HA 4.282 4.282 4.067 0.215 RESID 43 (K): CA 59.570 59.570 59.865 -0.295 RESID 43 (K): CB 32.537 32.537 32.318 0.219 RESID 43 (K): H 7.664 7.664 7.443 0.221 RESID 44 (V): N 121.147 121.147 121.163 -0.016 RESID 44 (V): HA 3.937 3.937 4.068 -0.131 RESID 44 (V): CA 66.818 66.818 67.299 -0.481 RESID 44 (V): CB 31.559 31.559 31.837 -0.278 RESID 44 (V): H 8.278 8.278 8.513 -0.235 RESID 45 (I): N 119.222 119.222 120.545 -1.323 RESID 45 (I): HA 3.405 3.405 3.819 -0.414 RESID 45 (I): CA 66.061 66.061 63.736 2.325 RESID 45 (I): CB 38.239 38.239 35.962 2.277 RESID 45 (I): H 8.127 8.127 8.843 -0.716 RESID 46 (A): N 121.011 121.011 123.090 -2.079 RESID 46 (A): HA 4.232 4.232 4.485 -0.253 RESID 46 (A): CA 54.960 54.960 54.902 0.058 RESID 46 (A): CB 18.340 18.340 18.492 -0.152 RESID 46 (A): H 7.811 7.811 8.163 -0.352 RESID 47 (W): N 121.158 121.158 121.060 0.098 RESID 47 (W): HA 4.235 4.235 4.469 -0.234 RESID 47 (W): CA 61.834 61.834 60.615 1.218 RESID 47 (W): CB 28.220 28.220 29.890 -1.671 RESID 47 (W): H 8.094 8.094 8.003 0.091 RESID 48 (L): N 118.890 118.890 121.309 -2.419 RESID 48 (L): HA 3.573 3.573 2.805 0.768 RESID 48 (L): CA 58.192 58.192 58.041 0.151 RESID 48 (L): CB 42.254 42.254 41.674 0.580 RESID 48 (L): H 8.704 8.704 8.963 -0.259 RESID 49 (E): N 118.917 118.917 118.109 0.808 RESID 49 (E): HA 4.046 4.046 3.910 0.136 RESID 49 (E): CA 59.708 59.708 59.359 0.349 RESID 49 (E): CB 29.616 29.616 28.905 0.711 RESID 49 (E): H 7.808 7.808 8.650 -0.842 RESID 50 (D): N 119.614 119.614 120.549 -0.935 RESID 50 (D): HA 4.240 4.240 4.421 -0.181 RESID 50 (D): CA 57.009 57.009 56.356 0.653 RESID 50 (D): CB 42.377 42.377 40.681 1.696 RESID 50 (D): H 7.677 7.677 7.607 0.070 RESID 51 (R): N 116.918 116.918 117.685 -0.767 RESID 51 (R): HA 3.725 3.725 3.931 -0.206 RESID 51 (R): CA 56.288 56.288 58.427 -2.139 RESID 51 (R): CB 29.284 29.284 30.493 -1.209 RESID 51 (R): H 8.876 8.876 7.358 1.518 RESID 52 (F): N 112.278 112.278 114.752 -2.474 RESID 52 (F): HA 4.657 4.657 4.598 0.059 RESID 52 (F): CA 57.050 57.050 58.229 -1.179 RESID 52 (F): CB 40.752 40.752 39.602 1.150 RESID 52 (F): H 7.330 7.330 7.601 -0.271 RESID 53 (G): N 109.717 109.717 109.675 0.042 RESID 53 (G): CA 46.646 46.646 45.696 0.950 RESID 53 (G): H 7.411 7.411 8.290 -0.879 RESID 54 (I): N 119.148 119.148 120.827 -1.679 RESID 54 (I): HA 3.943 3.943 4.096 -0.153 RESID 54 (I): CA 60.600 60.600 60.509 0.091 RESID 54 (I): CB 39.509 39.509 38.558 0.951 RESID 54 (I): H 6.901 6.901 7.416 -0.515 RESID 55 (A): N 129.774 129.774 129.880 -0.106 RESID 55 (A): HA 4.402 4.402 4.280 0.122 RESID 55 (A): CA 51.648 51.648 52.152 -0.504 RESID 55 (A): H 8.538 8.538 8.216 0.322 RESID 56 (A): N 126.034 126.034 126.111 -0.077 RESID 56 (A): HA 4.273 4.273 4.031 0.242 RESID 56 (A): CA 53.612 53.612 54.863 -1.251 RESID 56 (A): CB 19.122 19.122 18.550 0.572 RESID 56 (A): H 8.620 8.620 9.027 -0.407 RESID 57 (D): N 115.649 115.649 116.812 -1.163 RESID 57 (D): HA 4.476 4.476 4.392 0.084 RESID 57 (D): CA 55.170 55.170 56.192 -1.022 RESID 57 (D): H 8.321 8.321 8.625 -0.304 RESID 58 (D): N 118.298 118.298 117.868 0.430 RESID 58 (D): HA 4.668 4.668 4.429 0.239 RESID 58 (D): CA 54.802 54.802 55.975 -1.173 RESID 58 (D): H 7.971 7.971 7.831 0.140 RESID 59 (V): N 118.443 118.443 114.463 3.980 RESID 59 (V): HA 4.209 4.209 4.398 -0.189 RESID 59 (V): CA 62.070 62.070 60.772 1.298 RESID 59 (V): CB 33.330 33.330 35.212 -1.882 RESID 59 (V): H 7.700 7.700 7.510 0.190 RESID 60 (E): N 122.777 122.777 123.070 -0.293 RESID 60 (E): HA 4.283 4.283 4.498 -0.215 RESID 60 (E): CA 56.318 56.318 55.448 0.870 RESID 60 (E): CB 29.877 29.877 31.504 -1.627 RESID 60 (E): H 8.416 8.416 8.259 0.157 RESID 61 (L): N 124.910 124.910 124.200 0.710 RESID 61 (L): HA 4.357 4.357 4.412 -0.055 RESID 61 (L): CA 55.162 55.162 53.922 1.240 RESID 61 (L): CB 41.845 41.845 42.615 -0.770 RESID 61 (L): H 8.249 8.249 8.415 -0.166 RESID 62 (S): N 118.228 118.228 117.404 0.824 RESID 62 (S): HA 4.816 4.816 4.935 -0.119 RESID 62 (S): CB 63.963 63.963 65.013 -1.050 RESID 62 (S): H 8.025 8.025 8.021 0.004 RESID 63 (P): HA 4.254 4.254 4.484 -0.230 RESID 63 (P): CA 64.894 64.894 65.411 -0.517 RESID 64 (E): N 116.457 116.457 117.190 -0.733 RESID 64 (E): HA 3.867 3.867 4.125 -0.258 RESID 64 (E): CA 58.746 58.746 59.225 -0.479 RESID 64 (E): CB 28.707 28.707 29.108 -0.401 RESID 64 (E): H 8.310 8.310 9.060 -0.750 RESID 65 (H): N 114.998 114.998 119.293 -4.295 RESID 65 (H): HA 4.297 4.297 4.198 0.099 RESID 65 (H): CA 57.365 57.365 58.719 -1.354 RESID 65 (H): CB 29.607 29.607 29.757 -0.150 RESID 65 (H): H 7.324 7.324 8.102 -0.778 RESID 66 (F): N 115.965 115.965 115.380 0.585 RESID 66 (F): HA 4.782 4.782 4.639 0.143 RESID 66 (F): CA 55.666 55.666 58.148 -2.482 RESID 66 (F): CB 38.984 38.984 38.378 0.606 RESID 66 (F): H 7.245 7.245 7.560 -0.315 RESID 67 (R): N 112.179 112.179 120.330 -8.151 RESID 67 (R): HA 4.084 4.084 4.043 0.041 RESID 67 (R): CA 58.291 58.291 58.543 -0.252 RESID 67 (R): CB 31.637 31.637 30.632 1.005 RESID 67 (R): H 6.632 6.632 7.457 -0.825 RESID 68 (S): N 109.181 109.181 109.110 0.071 RESID 68 (S): HA 4.985 4.985 4.703 0.282 RESID 68 (S): CA 55.664 55.664 57.190 -1.526 RESID 68 (S): CB 67.608 67.608 65.898 1.710 RESID 68 (S): H 8.139 8.139 7.497 0.642 RESID 69 (I): N 122.526 122.526 124.690 -2.164 RESID 69 (I): HA 3.682 3.682 3.692 -0.010 RESID 69 (I): CA 66.738 66.738 65.488 1.250 RESID 69 (I): CB 36.988 36.988 37.955 -0.967 RESID 69 (I): H 9.770 9.770 8.935 0.835 RESID 70 (R): N 118.671 118.671 120.083 -1.412 RESID 70 (R): HA 3.968 3.968 4.025 -0.057 RESID 70 (R): CA 60.329 60.329 60.286 0.043 RESID 70 (R): CB 30.300 30.300 29.234 1.066 RESID 70 (R): H 8.860 8.860 8.627 0.233 RESID 71 (S): N 117.722 117.722 115.210 2.512 RESID 71 (S): HA 4.346 4.346 4.176 0.170 RESID 71 (S): CB 62.962 62.962 62.331 0.631 RESID 71 (S): H 8.534 8.534 8.091 0.443 RESID 72 (I): N 127.380 127.380 122.567 4.813 RESID 72 (I): HA 3.925 3.925 3.413 0.512 RESID 72 (I): CA 66.745 66.745 64.758 1.987 RESID 72 (I): CB 37.361 37.361 37.629 -0.268 RESID 72 (I): H 8.789 8.789 7.242 1.547 RESID 73 (D): N 121.443 121.443 120.899 0.544 RESID 73 (D): HA 4.012 4.012 4.273 -0.261 RESID 73 (D): CA 59.100 59.100 57.378 1.722 RESID 73 (D): CB 43.680 43.680 40.614 3.066 RESID 73 (D): H 8.699 8.699 8.124 0.575 RESID 74 (A): N 118.799 118.799 121.729 -2.930 RESID 74 (A): HA 4.039 4.039 4.075 -0.036 RESID 74 (A): CA 55.235 55.235 55.023 0.212 RESID 74 (A): CB 17.949 17.949 18.262 -0.313 RESID 74 (A): H 8.042 8.042 7.705 0.337 RESID 75 (F): N 121.125 121.125 119.713 1.412 RESID 75 (F): HA 4.045 4.045 4.127 -0.082 RESID 75 (F): CA 60.951 60.951 61.831 -0.880 RESID 75 (F): CB 38.871 38.871 39.557 -0.686 RESID 75 (F): H 8.369 8.369 7.741 0.628 RESID 76 (V): N 120.715 120.715 119.585 1.130 RESID 76 (V): HA 2.950 2.950 3.433 -0.483 RESID 76 (V): CA 66.829 66.829 67.134 -0.305 RESID 76 (V): CB 31.227 31.227 31.970 -0.743 RESID 76 (V): H 8.555 8.555 8.200 0.355 RESID 77 (V): N 121.286 121.286 118.924 2.362 RESID 77 (V): HA 3.493 3.493 3.671 -0.178 RESID 77 (V): CA 66.778 66.778 65.982 0.796 RESID 77 (V): CB 31.866 31.866 31.684 0.182 RESID 77 (V): H 8.770 8.770 8.286 0.484 RESID 78 (G): N 106.349 106.349 105.447 0.902 RESID 78 (G): CA 46.632 46.632 46.467 0.165 RESID 78 (G): H 7.976 7.976 7.979 -0.003 RESID 79 (A): N 120.998 120.998 122.865 -1.867 RESID 79 (A): HA 4.207 4.207 4.445 -0.238 RESID 79 (A): CA 52.796 52.796 52.833 -0.037 RESID 79 (A): CB 19.266 19.266 20.174 -0.908 RESID 79 (A): H 7.647 7.647 7.441 0.206 RESID 80 (T): N 107.402 107.402 108.772 -1.370 RESID 80 (T): HA 4.454 4.454 4.379 0.075 RESID 80 (T): CA 61.337 61.337 61.240 0.097 RESID 80 (T): CB 70.703 70.703 70.883 -0.180 RESID 80 (T): H 7.469 7.469 8.070 -0.601 RESID 81 (T): N 119.746 119.746 116.678 3.068 RESID 81 (T): HA 4.668 4.668 4.665 0.003 RESID 81 (T): CA 60.448 60.448 58.934 1.514 RESID 81 (T): CB 70.062 70.062 69.293 0.769 RESID 81 (T): H 7.684 7.684 8.389 -0.705 RESID 82 (P): HA 4.699 4.699 4.982 -0.283 RESID 82 (P): CA 61.610 61.610 61.121 0.489 RESID 82 (P): CB 31.004 31.004 31.666 -0.662 RESID 83 (P): HA 4.473 4.473 4.507 -0.034 RESID 83 (P): CA 62.811 62.811 62.497 0.314 RESID 83 (P): CB 32.081 32.081 32.667 -0.586 RESID 84 (V): N 120.611 120.611 122.803 -2.192 RESID 84 (V): HA 4.047 4.047 4.280 -0.233 RESID 84 (V): CA 62.313 62.313 60.425 1.887 RESID 84 (V): CB 32.872 32.872 34.857 -1.985 RESID 84 (V): H 8.240 8.240 8.281 -0.041 RESID 85 (E): N 125.076 125.076 125.181 -0.105 RESID 85 (E): H 8.434 8.434 8.711 -0.277 RESID 86 (A): N 126.280 126.280 118.912 7.368 RESID 86 (A): CA 52.288 52.288 50.860 1.428 RESID 86 (A): H 8.340 8.340 7.512 0.828 RESID 87 (K): N 121.709 121.709 121.234 0.475 RESID 87 (K): CB 33.204 33.204 32.348 0.856 RESID 87 (K): H 8.334 8.334 8.251 0.083 RESID 88 (L): N 125.379 125.379 124.790 0.589 RESID 88 (L): HA 0.000 0.000 4.283 -4.283 RESID 88 (L): H 8.435 8.435 7.969 0.466 N HA C CA CB H RESID 3 (H): -1.211 1.049 ----- -1.331 3.253 0.926 RESID 4 (A): 1.738 -0.249 ----- 1.573 -0.218 -0.705 RESID 5 (S): -0.564 0.158 ----- 1.171 -0.209 0.503 RESID 6 (V): -0.158 0.343 ----- -0.509 0.898 0.257 RESID 7 (I): 1.596 0.482 ----- 0.148 1.214 1.136 RESID 8 (A): -0.538 -0.156 ----- 0.669 0.557 1.205 RESID 9 (Q): -4.194 -0.192 ----- 0.605 -0.422 -0.436 RESID 10 (F): -1.241 -0.046 ----- -1.070 -0.572 -1.385 RESID 11 (V): -1.159 -0.574 ----- 0.249 -0.625 0.024 RESID 12 (V): -2.123 1.162 ----- 0.035 0.310 0.067 RESID 13 (E): -0.786 -0.111 ----- 0.240 0.587 -0.093 RESID 14 (E): -5.133 -0.276 ----- -1.482 -0.481 -0.099 RESID 15 (F): 2.012 0.160 ----- 0.405 1.043 0.931 RESID 16 (L): -0.947 0.240 ----- 0.291 0.983 0.680 RESID 17 (P): ----- -0.065 ----- 1.616 ----- ----- RESID 18 (D): -1.690 0.116 ----- ----- 0.374 -0.228 RESID 19 (V): 3.126 0.025 ----- 0.202 -1.447 0.678 RESID 20 (A): 1.123 0.212 ----- -0.538 -0.712 0.229 RESID 21 (P): ----- -0.108 ----- 1.065 -0.512 ----- RESID 22 (A): -3.000 -0.086 ----- 0.008 0.305 0.082 RESID 23 (D): -1.280 -0.017 ----- 1.173 0.515 0.243 RESID 24 (V): 0.267 -0.286 ----- 0.348 -1.165 -0.274 RESID 25 (D): 2.394 -0.018 ----- 0.707 ----- -0.328 RESID 26 (V): 1.514 0.162 ----- 0.988 0.160 0.412 RESID 27 (D): -2.919 0.455 ----- 0.604 1.099 0.740 RESID 28 (L): 2.657 -0.444 ----- 1.489 -0.544 -0.175 RESID 29 (D): 1.020 0.169 ----- ----- ----- 0.179 RESID 30 (L): 6.882 -0.200 ----- -0.118 0.795 1.246 RESID 31 (V): -1.096 0.635 ----- -2.136 1.222 0.220 RESID 32 (D): 5.096 0.005 ----- 0.165 0.732 1.381 RESID 33 (N): -6.602 0.167 ----- 0.863 1.208 -0.545 RESID 34 (G): -2.790 ----- ----- -0.552 ----- -0.990 RESID 35 (V): -1.426 0.151 ----- 0.378 0.249 0.439 RESID 36 (I): -3.176 -0.023 ----- -3.395 1.518 -1.416 RESID 37 (D): 6.475 0.917 ----- -4.935 1.187 0.041 RESID 38 (S): -0.740 -0.422 ----- 1.018 ----- ----- RESID 39 (L): -0.253 0.148 ----- -1.115 -0.756 -0.040 RESID 40 (G): 5.341 ----- ----- 1.199 ----- 1.213 RESID 41 (L): -1.100 -0.352 ----- 0.445 -0.488 0.029 RESID 42 (L): -3.323 0.085 ----- -0.575 -0.740 -0.717 RESID 43 (K): 0.572 0.215 ----- -0.295 0.219 0.221 RESID 44 (V): -0.016 -0.131 ----- -0.481 -0.278 -0.235 RESID 45 (I): -1.323 -0.414 ----- 2.325 2.277 -0.716 RESID 46 (A): -2.079 -0.253 ----- 0.058 -0.152 -0.352 RESID 47 (W): 0.098 -0.234 ----- 1.218 -1.671 0.091 RESID 48 (L): -2.419 0.768 ----- 0.151 0.580 -0.259 RESID 49 (E): 0.808 0.136 ----- 0.349 0.711 -0.842 RESID 50 (D): -0.935 -0.181 ----- 0.653 1.696 0.070 RESID 51 (R): -0.767 -0.206 ----- -2.139 -1.209 1.518 RESID 52 (F): -2.474 0.059 ----- -1.179 1.150 -0.271 RESID 53 (G): 0.042 ----- ----- 0.950 ----- -0.879 RESID 54 (I): -1.679 -0.153 ----- 0.091 0.951 -0.515 RESID 55 (A): -0.106 0.122 ----- -0.504 ----- 0.322 RESID 56 (A): -0.077 0.242 ----- -1.251 0.572 -0.407 RESID 57 (D): -1.163 0.084 ----- -1.022 ----- -0.304 RESID 58 (D): 0.430 0.239 ----- -1.173 ----- 0.140 RESID 59 (V): 3.980 -0.189 ----- 1.298 -1.882 0.190 RESID 60 (E): -0.293 -0.215 ----- 0.870 -1.627 0.157 RESID 61 (L): 0.710 -0.055 ----- 1.240 -0.770 -0.166 RESID 62 (S): 0.824 -0.119 ----- ----- -1.050 0.004 RESID 63 (P): ----- -0.230 ----- -0.517 ----- ----- RESID 64 (E): -0.733 -0.258 ----- -0.479 -0.401 -0.750 RESID 65 (H): -4.295 0.099 ----- -1.354 -0.150 -0.778 RESID 66 (F): 0.585 0.143 ----- -2.482 0.606 -0.315 RESID 67 (R): -8.151 0.041 ----- -0.252 1.005 -0.825 RESID 68 (S): 0.071 0.282 ----- -1.526 1.710 0.642 RESID 69 (I): -2.164 -0.010 ----- 1.250 -0.967 0.835 RESID 70 (R): -1.412 -0.057 ----- 0.043 1.066 0.233 RESID 71 (S): 2.512 0.170 ----- ----- 0.631 0.443 RESID 72 (I): 4.813 0.512 ----- 1.987 -0.268 1.547 RESID 73 (D): 0.544 -0.261 ----- 1.722 3.066 0.575 RESID 74 (A): -2.930 -0.036 ----- 0.212 -0.313 0.337 RESID 75 (F): 1.412 -0.082 ----- -0.880 -0.686 0.628 RESID 76 (V): 1.130 -0.483 ----- -0.305 -0.743 0.355 RESID 77 (V): 2.362 -0.178 ----- 0.796 0.182 0.484 RESID 78 (G): 0.902 ----- ----- 0.165 ----- -0.003 RESID 79 (A): -1.867 -0.238 ----- -0.037 -0.908 0.206 RESID 80 (T): -1.370 0.075 ----- 0.097 -0.180 -0.601 RESID 81 (T): 3.068 0.003 ----- 1.514 0.769 -0.705 RESID 82 (P): ----- -0.283 ----- 0.489 -0.662 ----- RESID 83 (P): ----- -0.034 ----- 0.314 -0.586 ----- RESID 84 (V): -2.192 -0.233 ----- 1.887 -1.985 -0.041 RESID 85 (E): -0.105 ----- ----- ----- ----- -0.277 RESID 86 (A): 7.368 ----- ----- 1.428 ----- 0.828 RESID 87 (K): 0.475 ----- ----- ----- 0.856 0.083 RESID 88 (L): 0.589 -4.283 ----- ----- ----- 0.466 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 82 Average Difference: 0.127 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.576 ppm Count: 80 Average Difference: 0.034 +/- 0.578 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 80 Average Difference: -0.089 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 72 Average Difference: -0.163 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 81 Average Difference: -0.096 +/- 0.647 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 118.586 5.185 RESID 2 (Q): HA 4.130 4.130 4.094 0.036 RESID 2 (Q): CA 57.549 57.549 58.550 -1.001 RESID 2 (Q): CB 30.162 30.162 29.342 0.820 RESID 2 (Q): H 9.634 9.634 8.572 1.062 RESID 3 (H): N 119.013 119.013 112.413 6.600 RESID 3 (H): HA 5.184 5.184 4.661 0.523 RESID 3 (H): CA 55.003 55.003 55.787 -0.784 RESID 3 (H): CB 31.088 31.088 29.306 1.782 RESID 3 (H): H 9.946 9.946 8.358 1.588 RESID 4 (A): N 122.550 122.550 123.528 -0.978 RESID 4 (A): HA 3.891 3.891 4.119 -0.228 RESID 4 (A): CA 56.560 56.560 54.853 1.707 RESID 4 (A): CB 18.792 18.792 18.431 0.360 RESID 4 (A): H 7.524 7.524 8.335 -0.811 RESID 5 (S): N 112.310 112.310 113.856 -1.546 RESID 5 (S): HA 4.295 4.295 4.179 0.116 RESID 5 (S): CA 62.089 62.089 61.527 0.562 RESID 5 (S): CB 62.421 62.421 62.687 -0.266 RESID 5 (S): H 8.772 8.772 8.210 0.562 RESID 6 (V): N 122.625 122.625 120.967 1.658 RESID 6 (V): HA 4.111 4.111 3.732 0.379 RESID 6 (V): CA 65.708 65.708 66.038 -0.330 RESID 6 (V): CB 32.740 32.740 31.526 1.214 RESID 6 (V): H 7.657 7.657 7.249 0.408 RESID 7 (I): N 121.536 121.536 120.770 0.766 RESID 7 (I): HA 4.226 4.226 3.634 0.592 RESID 7 (I): CA 65.293 65.293 66.051 -0.758 RESID 7 (I): CB 38.631 38.631 37.282 1.349 RESID 7 (I): H 8.526 8.526 7.507 1.019 RESID 8 (A): N 121.229 121.229 121.404 -0.175 RESID 8 (A): HA 3.896 3.896 4.000 -0.104 RESID 8 (A): CA 56.242 56.242 55.464 0.778 RESID 8 (A): CB 18.731 18.731 18.022 0.709 RESID 8 (A): H 8.946 8.946 8.051 0.895 RESID 9 (Q): N 114.998 114.998 119.372 -4.374 RESID 9 (Q): HA 3.873 3.873 4.044 -0.171 RESID 9 (Q): CA 58.959 58.959 59.083 -0.124 RESID 9 (Q): CB 27.813 27.813 28.826 -1.013 RESID 9 (Q): H 7.731 7.731 8.278 -0.547 RESID 10 (F): N 120.075 120.075 120.392 -0.317 RESID 10 (F): HA 4.078 4.078 4.146 -0.068 RESID 10 (F): CA 60.853 60.853 61.601 -0.748 RESID 10 (F): CB 38.823 38.823 39.275 -0.452 RESID 10 (F): H 7.299 7.299 8.756 -1.457 RESID 11 (V): N 117.458 117.458 116.433 1.025 RESID 11 (V): HA 3.307 3.307 3.703 -0.396 RESID 11 (V): CA 66.444 66.444 65.884 0.560 RESID 11 (V): CB 31.688 31.688 31.700 -0.012 RESID 11 (V): H 8.363 8.363 8.184 0.179 RESID 12 (V): N 117.722 117.722 120.646 -2.924 RESID 12 (V): HA 3.747 3.747 3.781 -0.034 RESID 12 (V): CA 65.919 65.919 67.142 -1.223 RESID 12 (V): CB 31.267 31.267 30.935 0.332 RESID 12 (V): H 8.289 8.289 8.466 -0.177 RESID 13 (E): N 117.827 117.827 117.922 -0.095 RESID 13 (E): HA 3.742 3.742 3.960 -0.218 RESID 13 (E): CA 59.193 59.193 58.767 0.425 RESID 13 (E): CB 29.494 29.494 29.359 0.135 RESID 13 (E): H 7.758 7.758 7.737 0.021 RESID 14 (E): N 113.425 113.425 117.193 -3.768 RESID 14 (E): HA 3.772 3.772 3.771 0.001 RESID 14 (E): CA 56.607 56.607 58.016 -1.409 RESID 14 (E): CB 29.499 29.499 29.100 0.399 RESID 14 (E): H 7.604 7.604 7.358 0.246 RESID 15 (F): N 114.097 114.097 116.344 -2.247 RESID 15 (F): HA 4.941 4.941 4.562 0.379 RESID 15 (F): CA 57.993 57.993 59.200 -1.207 RESID 15 (F): CB 41.992 41.992 40.367 1.625 RESID 15 (F): H 7.916 7.916 7.005 0.911 RESID 16 (L): N 121.405 121.405 119.909 1.496 RESID 16 (L): HA 4.967 4.967 4.831 0.136 RESID 16 (L): CA 52.317 52.317 52.239 0.078 RESID 16 (L): CB 44.735 44.735 44.308 0.427 RESID 16 (L): H 8.046 8.046 8.408 -0.362 RESID 17 (P): HA 4.374 4.374 4.550 -0.176 RESID 17 (P): CA 64.665 64.665 63.402 1.263 RESID 18 (D): N 116.413 116.413 118.155 -1.742 RESID 18 (D): HA 4.584 4.584 4.596 -0.012 RESID 18 (D): CB 40.590 40.590 40.535 0.055 RESID 18 (D): H 8.415 8.415 8.665 -0.250 RESID 19 (V): N 122.077 122.077 119.911 2.166 RESID 19 (V): HA 4.113 4.113 4.154 -0.041 RESID 19 (V): CA 61.347 61.347 60.855 0.492 RESID 19 (V): CB 33.387 33.387 34.556 -1.169 RESID 19 (V): H 7.771 7.771 7.184 0.587 RESID 20 (A): N 129.197 129.197 128.645 0.552 RESID 20 (A): HA 4.588 4.588 4.375 0.213 RESID 20 (A): CA 50.228 50.228 50.812 -0.584 RESID 20 (A): CB 17.423 17.423 18.048 -0.625 RESID 20 (A): H 8.765 8.765 8.534 0.231 RESID 21 (P): HA 4.074 4.074 4.218 -0.144 RESID 21 (P): CA 66.141 66.141 65.108 1.033 RESID 21 (P): CB 31.338 31.338 31.953 -0.615 RESID 22 (A): N 115.949 115.949 118.389 -2.440 RESID 22 (A): HA 4.117 4.117 4.196 -0.079 RESID 22 (A): CA 53.783 53.783 53.807 -0.024 RESID 22 (A): CB 18.752 18.752 18.287 0.465 RESID 22 (A): H 8.074 8.074 7.985 0.089 RESID 23 (D): N 115.451 115.451 117.594 -2.143 RESID 23 (D): HA 4.652 4.652 4.733 -0.081 RESID 23 (D): CA 54.444 54.444 54.226 0.218 RESID 23 (D): CB 41.140 41.140 41.022 0.118 RESID 23 (D): H 8.023 8.023 7.750 0.273 RESID 24 (V): N 121.382 121.382 120.645 0.737 RESID 24 (V): HA 3.828 3.828 4.088 -0.260 RESID 24 (V): CA 62.311 62.311 61.417 0.894 RESID 24 (V): CB 31.864 31.864 32.916 -1.052 RESID 24 (V): H 7.072 7.072 7.299 -0.227 RESID 25 (D): N 129.258 129.258 126.690 2.568 RESID 25 (D): HA 4.572 4.572 4.594 -0.022 RESID 25 (D): CA 54.470 54.470 53.935 0.535 RESID 25 (D): H 8.499 8.499 8.821 -0.322 RESID 26 (V): N 121.736 121.736 118.966 2.770 RESID 26 (V): HA 4.108 4.108 3.930 0.178 RESID 26 (V): CA 64.476 64.476 63.810 0.665 RESID 26 (V): CB 31.217 31.217 31.250 -0.033 RESID 26 (V): H 8.566 8.566 8.132 0.434 RESID 27 (D): N 116.233 116.233 118.656 -2.423 RESID 27 (D): HA 5.154 5.154 4.770 0.384 RESID 27 (D): CA 54.123 54.123 54.364 -0.241 RESID 27 (D): CB 42.592 42.592 41.173 1.419 RESID 27 (D): H 8.638 8.638 7.763 0.875 RESID 28 (L): N 125.046 125.046 122.115 2.931 RESID 28 (L): HA 4.026 4.026 4.445 -0.419 RESID 28 (L): CA 55.867 55.867 54.534 1.333 RESID 28 (L): CB 43.408 43.408 43.931 -0.523 RESID 28 (L): H 7.389 7.389 7.612 -0.223 RESID 29 (D): N 125.807 125.807 124.625 1.182 RESID 29 (D): HA 4.831 4.831 4.640 0.191 RESID 29 (D): H 8.731 8.731 8.534 0.197 RESID 30 (L): N 130.007 130.007 121.184 8.823 RESID 30 (L): HA 3.898 3.898 4.370 -0.472 RESID 30 (L): CA 56.419 56.419 56.258 0.161 RESID 30 (L): CB 42.123 42.123 41.501 0.622 RESID 30 (L): H 9.744 9.744 8.399 1.345 RESID 31 (V): N 121.093 121.093 122.363 -1.270 RESID 31 (V): HA 4.226 4.226 3.643 0.583 RESID 31 (V): CA 64.391 64.391 65.889 -1.498 RESID 31 (V): CB 32.181 32.181 31.325 0.856 RESID 31 (V): H 8.166 8.166 7.870 0.296 RESID 32 (D): N 124.657 124.657 119.500 5.157 RESID 32 (D): HA 4.364 4.364 4.381 -0.017 RESID 32 (D): CA 57.119 57.119 56.982 0.137 RESID 32 (D): CB 40.760 40.760 40.144 0.616 RESID 32 (D): H 9.365 9.365 8.002 1.363 RESID 33 (N): N 111.260 111.260 117.890 -6.630 RESID 33 (N): HA 4.740 4.740 4.632 0.108 RESID 33 (N): CA 53.812 53.812 52.970 0.842 RESID 33 (N): CB 39.106 39.106 38.037 1.069 RESID 33 (N): H 7.423 7.423 7.972 -0.549 RESID 34 (G): N 106.935 106.935 109.739 -2.804 RESID 34 (G): CA 46.624 46.624 47.076 -0.452 RESID 34 (G): H 7.648 7.648 8.529 -0.881 RESID 35 (V): N 120.307 120.307 122.911 -2.604 RESID 35 (V): HA 3.780 3.780 3.581 0.199 RESID 35 (V): CA 65.025 65.025 64.550 0.475 RESID 35 (V): CB 31.789 31.789 31.371 0.418 RESID 35 (V): H 7.838 7.838 7.404 0.434 RESID 36 (I): N 116.154 116.154 119.670 -3.516 RESID 36 (I): HA 3.759 3.759 3.773 -0.014 RESID 36 (I): CA 60.576 60.576 63.872 -3.296 RESID 36 (I): CB 39.225 39.225 37.697 1.528 RESID 36 (I): H 7.337 7.337 8.544 -1.207 RESID 37 (D): N 126.730 126.730 120.226 6.504 RESID 37 (D): HA 4.729 4.729 3.713 1.016 RESID 37 (D): CA 51.637 51.637 56.655 -5.018 RESID 37 (D): CB 41.251 41.251 40.060 1.191 RESID 37 (D): H 7.921 7.921 8.143 -0.222 RESID 38 (S): N 113.176 113.176 113.861 -0.685 RESID 38 (S): HA 4.122 4.122 4.541 -0.419 RESID 38 (S): CA 61.062 61.062 59.893 1.169 RESID 39 (L): N 122.521 122.521 122.576 -0.055 RESID 39 (L): HA 4.273 4.273 4.218 0.055 RESID 39 (L): CA 57.370 57.370 57.738 -0.368 RESID 39 (L): CB 41.259 41.259 41.265 -0.006 RESID 39 (L): H 7.675 7.675 7.774 -0.099 RESID 40 (G): N 111.971 111.971 106.903 5.068 RESID 40 (G): CA 48.120 48.120 47.017 1.103 RESID 40 (G): H 8.776 8.776 7.669 1.107 RESID 41 (L): N 122.579 122.579 123.467 -0.888 RESID 41 (L): HA 3.845 3.845 4.140 -0.295 RESID 41 (L): CA 58.265 58.265 57.857 0.408 RESID 41 (L): CB 41.579 41.579 42.062 -0.483 RESID 41 (L): H 8.551 8.551 8.467 0.084 RESID 42 (L): N 116.126 116.126 119.153 -3.027 RESID 42 (L): HA 4.009 4.009 3.983 0.026 RESID 42 (L): CA 58.101 58.101 58.374 -0.273 RESID 42 (L): CB 40.947 40.947 41.773 -0.826 RESID 42 (L): H 7.213 7.213 7.786 -0.573 RESID 43 (K): N 119.793 119.793 119.479 0.314 RESID 43 (K): HA 4.282 4.282 4.057 0.225 RESID 43 (K): CA 59.570 59.570 59.840 -0.270 RESID 43 (K): CB 32.537 32.537 32.263 0.274 RESID 43 (K): H 7.664 7.664 7.526 0.138 RESID 44 (V): N 121.147 121.147 120.447 0.700 RESID 44 (V): HA 3.937 3.937 4.097 -0.160 RESID 44 (V): CA 66.818 66.818 66.917 -0.099 RESID 44 (V): CB 31.559 31.559 31.333 0.226 RESID 44 (V): H 8.278 8.278 8.526 -0.248 RESID 45 (I): N 119.222 119.222 120.993 -1.771 RESID 45 (I): HA 3.405 3.405 3.779 -0.374 RESID 45 (I): CA 66.061 66.061 65.149 0.912 RESID 45 (I): CB 38.239 38.239 37.295 0.943 RESID 45 (I): H 8.127 8.127 7.734 0.393 RESID 46 (A): N 121.011 121.011 122.995 -1.984 RESID 46 (A): HA 4.232 4.232 4.146 0.086 RESID 46 (A): CA 54.960 54.960 55.033 -0.073 RESID 46 (A): CB 18.340 18.340 18.573 -0.233 RESID 46 (A): H 7.811 7.811 7.704 0.107 RESID 47 (W): N 121.158 121.158 121.536 -0.378 RESID 47 (W): HA 4.235 4.235 4.426 -0.191 RESID 47 (W): CA 61.834 61.834 60.686 1.148 RESID 47 (W): CB 28.220 28.220 29.669 -1.449 RESID 47 (W): H 8.094 8.094 8.688 -0.594 RESID 48 (L): N 118.890 118.890 121.511 -2.621 RESID 48 (L): HA 3.573 3.573 2.999 0.574 RESID 48 (L): CA 58.192 58.192 58.728 -0.536 RESID 48 (L): CB 42.254 42.254 41.698 0.556 RESID 48 (L): H 8.704 8.704 9.094 -0.390 RESID 49 (E): N 118.917 118.917 119.025 -0.108 RESID 49 (E): HA 4.046 4.046 4.127 -0.081 RESID 49 (E): CA 59.708 59.708 59.247 0.461 RESID 49 (E): CB 29.616 29.616 29.432 0.184 RESID 49 (E): H 7.808 7.808 8.132 -0.324 RESID 50 (D): N 119.614 119.614 118.790 0.824 RESID 50 (D): HA 4.240 4.240 4.387 -0.147 RESID 50 (D): CA 57.009 57.009 56.652 0.357 RESID 50 (D): CB 42.377 42.377 40.681 1.696 RESID 50 (D): H 7.677 7.677 7.827 -0.150 RESID 51 (R): N 116.918 116.918 117.914 -0.996 RESID 51 (R): HA 3.725 3.725 4.006 -0.281 RESID 51 (R): CA 56.288 56.288 58.050 -1.762 RESID 51 (R): CB 29.284 29.284 30.587 -1.303 RESID 51 (R): H 8.876 8.876 7.673 1.203 RESID 52 (F): N 112.278 112.278 114.681 -2.403 RESID 52 (F): HA 4.657 4.657 4.541 0.116 RESID 52 (F): CA 57.050 57.050 58.374 -1.324 RESID 52 (F): CB 40.752 40.752 39.452 1.300 RESID 52 (F): H 7.330 7.330 7.860 -0.530 RESID 53 (G): N 109.717 109.717 108.779 0.938 RESID 53 (G): CA 46.646 46.646 45.618 1.028 RESID 53 (G): H 7.411 7.411 7.947 -0.536 RESID 54 (I): N 119.148 119.148 120.767 -1.619 RESID 54 (I): HA 3.943 3.943 4.160 -0.217 RESID 54 (I): CA 60.600 60.600 60.128 0.472 RESID 54 (I): CB 39.509 39.509 39.414 0.095 RESID 54 (I): H 6.901 6.901 7.210 -0.309 RESID 55 (A): N 129.774 129.774 128.418 1.356 RESID 55 (A): HA 4.402 4.402 4.243 0.159 RESID 55 (A): CA 51.648 51.648 52.815 -1.167 RESID 55 (A): H 8.538 8.538 8.404 0.134 RESID 56 (A): N 126.034 126.034 123.630 2.404 RESID 56 (A): HA 4.273 4.273 4.145 0.128 RESID 56 (A): CA 53.612 53.612 53.393 0.219 RESID 56 (A): CB 19.122 19.122 19.005 0.117 RESID 56 (A): H 8.620 8.620 8.448 0.172 RESID 57 (D): N 115.649 115.649 116.725 -1.076 RESID 57 (D): HA 4.476 4.476 4.527 -0.051 RESID 57 (D): CA 55.170 55.170 54.845 0.325 RESID 57 (D): H 8.321 8.321 8.277 0.044 RESID 58 (D): N 118.298 118.298 118.766 -0.468 RESID 58 (D): HA 4.668 4.668 4.389 0.279 RESID 58 (D): CA 54.802 54.802 55.389 -0.587 RESID 58 (D): H 7.971 7.971 8.451 -0.480 RESID 59 (V): N 118.443 118.443 121.680 -3.237 RESID 59 (V): HA 4.209 4.209 4.366 -0.157 RESID 59 (V): CA 62.070 62.070 60.420 1.650 RESID 59 (V): CB 33.330 33.330 34.689 -1.359 RESID 59 (V): H 7.700 7.700 8.116 -0.416 RESID 60 (E): N 122.777 122.777 126.372 -3.595 RESID 60 (E): HA 4.283 4.283 4.476 -0.193 RESID 60 (E): CA 56.318 56.318 56.007 0.311 RESID 60 (E): CB 29.877 29.877 30.303 -0.426 RESID 60 (E): H 8.416 8.416 8.468 -0.052 RESID 61 (L): N 124.910 124.910 125.385 -0.475 RESID 61 (L): HA 4.357 4.357 4.625 -0.268 RESID 61 (L): CA 55.162 55.162 53.925 1.237 RESID 61 (L): CB 41.845 41.845 43.689 -1.844 RESID 61 (L): H 8.249 8.249 8.587 -0.338 RESID 62 (S): N 118.228 118.228 117.872 0.356 RESID 62 (S): HA 4.816 4.816 4.888 -0.072 RESID 62 (S): CB 63.963 63.963 64.267 -0.305 RESID 62 (S): H 8.025 8.025 8.279 -0.254 RESID 63 (P): HA 4.254 4.254 4.546 -0.292 RESID 63 (P): CA 64.894 64.894 65.238 -0.344 RESID 64 (E): N 116.457 116.457 118.086 -1.629 RESID 64 (E): HA 3.867 3.867 4.134 -0.267 RESID 64 (E): CA 58.746 58.746 59.284 -0.538 RESID 64 (E): CB 28.707 28.707 29.023 -0.316 RESID 64 (E): H 8.310 8.310 9.049 -0.739 RESID 65 (H): N 114.998 114.998 119.387 -4.389 RESID 65 (H): HA 4.297 4.297 4.280 0.017 RESID 65 (H): CA 57.365 57.365 58.581 -1.216 RESID 65 (H): CB 29.607 29.607 29.815 -0.208 RESID 65 (H): H 7.324 7.324 7.795 -0.471 RESID 66 (F): N 115.965 115.965 114.990 0.975 RESID 66 (F): HA 4.782 4.782 4.519 0.263 RESID 66 (F): CA 55.666 55.666 58.234 -2.568 RESID 66 (F): CB 38.984 38.984 38.532 0.452 RESID 66 (F): H 7.245 7.245 7.580 -0.335 RESID 67 (R): N 112.179 112.179 119.823 -7.644 RESID 67 (R): HA 4.084 4.084 3.996 0.088 RESID 67 (R): CA 58.291 58.291 58.139 0.152 RESID 67 (R): CB 31.637 31.637 30.859 0.778 RESID 67 (R): H 6.632 6.632 7.634 -1.002 RESID 68 (S): N 109.181 109.181 108.274 0.907 RESID 68 (S): HA 4.985 4.985 4.687 0.298 RESID 68 (S): CA 55.664 55.664 56.155 -0.491 RESID 68 (S): CB 67.608 67.608 66.376 1.232 RESID 68 (S): H 8.139 8.139 7.368 0.771 RESID 69 (I): N 122.526 122.526 123.387 -0.861 RESID 69 (I): HA 3.682 3.682 3.765 -0.083 RESID 69 (I): CA 66.738 66.738 64.373 2.365 RESID 69 (I): CB 36.988 36.988 37.727 -0.739 RESID 69 (I): H 9.770 9.770 8.818 0.952 RESID 70 (R): N 118.671 118.671 120.233 -1.562 RESID 70 (R): HA 3.968 3.968 4.117 -0.149 RESID 70 (R): CA 60.329 60.329 59.551 0.778 RESID 70 (R): CB 30.300 30.300 29.712 0.588 RESID 70 (R): H 8.860 8.860 8.275 0.585 RESID 71 (S): N 117.722 117.722 114.234 3.488 RESID 71 (S): HA 4.346 4.346 4.106 0.240 RESID 71 (S): CB 62.962 62.962 62.678 0.284 RESID 71 (S): H 8.534 8.534 7.432 1.102 RESID 72 (I): N 127.380 127.380 121.589 5.791 RESID 72 (I): HA 3.925 3.925 3.549 0.376 RESID 72 (I): CA 66.745 66.745 65.105 1.640 RESID 72 (I): CB 37.361 37.361 37.666 -0.305 RESID 72 (I): H 8.789 8.789 7.112 1.677 RESID 73 (D): N 121.443 121.443 120.393 1.050 RESID 73 (D): HA 4.012 4.012 4.338 -0.326 RESID 73 (D): CA 59.100 59.100 57.696 1.404 RESID 73 (D): CB 43.680 43.680 39.895 3.785 RESID 73 (D): H 8.699 8.699 8.134 0.565 RESID 74 (A): N 118.799 118.799 122.332 -3.533 RESID 74 (A): HA 4.039 4.039 4.078 -0.039 RESID 74 (A): CA 55.235 55.235 55.418 -0.183 RESID 74 (A): CB 17.949 17.949 18.328 -0.379 RESID 74 (A): H 8.042 8.042 7.726 0.316 RESID 75 (F): N 121.125 121.125 119.531 1.594 RESID 75 (F): HA 4.045 4.045 4.228 -0.183 RESID 75 (F): CA 60.951 60.951 61.336 -0.385 RESID 75 (F): CB 38.871 38.871 39.343 -0.472 RESID 75 (F): H 8.369 8.369 7.568 0.801 RESID 76 (V): N 120.715 120.715 119.423 1.292 RESID 76 (V): HA 2.950 2.950 3.611 -0.661 RESID 76 (V): CA 66.829 66.829 66.877 -0.048 RESID 76 (V): CB 31.227 31.227 31.494 -0.268 RESID 76 (V): H 8.555 8.555 8.244 0.311 RESID 77 (V): N 121.286 121.286 119.441 1.845 RESID 77 (V): HA 3.493 3.493 3.866 -0.373 RESID 77 (V): CA 66.778 66.778 65.757 1.021 RESID 77 (V): CB 31.866 31.866 31.726 0.140 RESID 77 (V): H 8.770 8.770 8.509 0.261 RESID 78 (G): N 106.349 106.349 105.562 0.787 RESID 78 (G): CA 46.632 46.632 46.424 0.208 RESID 78 (G): H 7.976 7.976 7.844 0.132 RESID 79 (A): N 120.998 120.998 122.646 -1.648 RESID 79 (A): HA 4.207 4.207 4.394 -0.187 RESID 79 (A): CA 52.796 52.796 52.619 0.177 RESID 79 (A): CB 19.266 19.266 20.243 -0.977 RESID 79 (A): H 7.647 7.647 7.221 0.426 RESID 80 (T): N 107.402 107.402 115.184 -7.782 RESID 80 (T): HA 4.454 4.454 4.383 0.071 RESID 80 (T): CA 61.337 61.337 61.843 -0.506 RESID 80 (T): CB 70.703 70.703 70.899 -0.196 RESID 80 (T): H 7.469 7.469 8.173 -0.704 RESID 81 (T): N 119.746 119.746 120.531 -0.785 RESID 81 (T): HA 4.668 4.668 4.804 -0.136 RESID 81 (T): CA 60.448 60.448 57.930 2.518 RESID 81 (T): CB 70.062 70.062 69.499 0.563 RESID 81 (T): H 7.684 7.684 8.316 -0.632 RESID 82 (P): HA 4.699 4.699 4.468 0.231 RESID 82 (P): CA 61.610 61.610 61.893 -0.283 RESID 82 (P): CB 31.004 31.004 30.387 0.617 RESID 83 (P): HA 4.473 4.473 4.423 0.050 RESID 83 (P): CA 62.811 62.811 62.978 -0.167 RESID 83 (P): CB 32.081 32.081 32.209 -0.128 RESID 84 (V): N 120.611 120.611 120.490 0.121 RESID 84 (V): HA 4.047 4.047 4.584 -0.537 RESID 84 (V): CA 62.313 62.313 62.421 -0.108 RESID 84 (V): CB 32.872 32.872 32.879 -0.007 RESID 84 (V): H 8.240 8.240 8.466 -0.226 RESID 85 (E): N 125.076 125.076 127.559 -2.483 RESID 85 (E): H 8.434 8.434 8.586 -0.152 RESID 86 (A): N 126.280 126.280 123.790 2.490 RESID 86 (A): CA 52.288 52.288 52.727 -0.439 RESID 86 (A): H 8.340 8.340 8.438 -0.098 RESID 87 (K): N 121.709 121.709 122.641 -0.932 RESID 87 (K): CB 33.204 33.204 32.343 0.861 RESID 87 (K): H 8.334 8.334 8.681 -0.347 RESID 88 (L): N 125.379 125.379 116.025 9.354 RESID 88 (L): HA 0.000 0.000 4.126 -4.126 RESID 88 (L): H 8.435 8.435 7.866 0.569 N HA C CA CB H RESID 3 (H): 6.600 0.523 ----- -0.784 1.782 1.588 RESID 4 (A): -0.978 -0.228 ----- 1.707 0.360 -0.811 RESID 5 (S): -1.546 0.116 ----- 0.562 -0.266 0.562 RESID 6 (V): 1.658 0.379 ----- -0.330 1.214 0.408 RESID 7 (I): 0.766 0.592 ----- -0.758 1.349 1.019 RESID 8 (A): -0.175 -0.104 ----- 0.778 0.709 0.895 RESID 9 (Q): -4.374 -0.171 ----- -0.124 -1.013 -0.547 RESID 10 (F): -0.317 -0.068 ----- -0.748 -0.452 -1.457 RESID 11 (V): 1.025 -0.396 ----- 0.560 -0.012 0.179 RESID 12 (V): -2.924 -0.034 ----- -1.223 0.332 -0.177 RESID 13 (E): -0.095 -0.218 ----- 0.425 0.135 0.021 RESID 14 (E): -3.768 0.001 ----- -1.409 0.399 0.246 RESID 15 (F): -2.247 0.379 ----- -1.207 1.625 0.911 RESID 16 (L): 1.496 0.136 ----- 0.078 0.427 -0.362 RESID 17 (P): ----- -0.176 ----- 1.263 ----- ----- RESID 18 (D): -1.742 -0.012 ----- ----- 0.055 -0.250 RESID 19 (V): 2.166 -0.041 ----- 0.492 -1.169 0.587 RESID 20 (A): 0.552 0.213 ----- -0.584 -0.625 0.231 RESID 21 (P): ----- -0.144 ----- 1.033 -0.615 ----- RESID 22 (A): -2.440 -0.079 ----- -0.024 0.465 0.089 RESID 23 (D): -2.143 -0.081 ----- 0.218 0.118 0.273 RESID 24 (V): 0.737 -0.260 ----- 0.894 -1.052 -0.227 RESID 25 (D): 2.568 -0.022 ----- 0.535 ----- -0.322 RESID 26 (V): 2.770 0.178 ----- 0.665 -0.033 0.434 RESID 27 (D): -2.423 0.384 ----- -0.241 1.419 0.875 RESID 28 (L): 2.931 -0.419 ----- 1.333 -0.523 -0.223 RESID 29 (D): 1.182 0.191 ----- ----- ----- 0.197 RESID 30 (L): 8.823 -0.472 ----- 0.161 0.622 1.345 RESID 31 (V): -1.270 0.583 ----- -1.498 0.856 0.296 RESID 32 (D): 5.157 -0.017 ----- 0.137 0.616 1.363 RESID 33 (N): -6.630 0.108 ----- 0.842 1.069 -0.549 RESID 34 (G): -2.804 ----- ----- -0.452 ----- -0.881 RESID 35 (V): -2.604 0.199 ----- 0.475 0.418 0.434 RESID 36 (I): -3.516 -0.014 ----- -3.296 1.528 -1.207 RESID 37 (D): 6.504 1.016 ----- -5.018 1.191 -0.222 RESID 38 (S): -0.685 -0.419 ----- 1.169 ----- ----- RESID 39 (L): -0.055 0.055 ----- -0.368 -0.006 -0.099 RESID 40 (G): 5.068 ----- ----- 1.103 ----- 1.107 RESID 41 (L): -0.888 -0.295 ----- 0.408 -0.483 0.084 RESID 42 (L): -3.027 0.026 ----- -0.273 -0.826 -0.573 RESID 43 (K): 0.314 0.225 ----- -0.270 0.274 0.138 RESID 44 (V): 0.700 -0.160 ----- -0.099 0.226 -0.248 RESID 45 (I): -1.771 -0.374 ----- 0.912 0.943 0.393 RESID 46 (A): -1.984 0.086 ----- -0.073 -0.233 0.107 RESID 47 (W): -0.378 -0.191 ----- 1.148 -1.449 -0.594 RESID 48 (L): -2.621 0.574 ----- -0.536 0.556 -0.390 RESID 49 (E): -0.108 -0.081 ----- 0.461 0.184 -0.324 RESID 50 (D): 0.824 -0.147 ----- 0.357 1.696 -0.150 RESID 51 (R): -0.996 -0.281 ----- -1.762 -1.303 1.203 RESID 52 (F): -2.403 0.116 ----- -1.324 1.300 -0.530 RESID 53 (G): 0.938 ----- ----- 1.028 ----- -0.536 RESID 54 (I): -1.619 -0.217 ----- 0.472 0.095 -0.309 RESID 55 (A): 1.356 0.159 ----- -1.167 ----- 0.134 RESID 56 (A): 2.404 0.128 ----- 0.219 0.117 0.172 RESID 57 (D): -1.076 -0.051 ----- 0.325 ----- 0.044 RESID 58 (D): -0.468 0.279 ----- -0.587 ----- -0.480 RESID 59 (V): -3.237 -0.157 ----- 1.650 -1.359 -0.416 RESID 60 (E): -3.595 -0.193 ----- 0.311 -0.426 -0.052 RESID 61 (L): -0.475 -0.268 ----- 1.237 -1.844 -0.338 RESID 62 (S): 0.356 -0.072 ----- ----- -0.305 -0.254 RESID 63 (P): ----- -0.292 ----- -0.344 ----- ----- RESID 64 (E): -1.629 -0.267 ----- -0.538 -0.316 -0.739 RESID 65 (H): -4.389 0.017 ----- -1.216 -0.208 -0.471 RESID 66 (F): 0.975 0.263 ----- -2.568 0.452 -0.335 RESID 67 (R): -7.644 0.088 ----- 0.152 0.778 -1.002 RESID 68 (S): 0.907 0.298 ----- -0.491 1.232 0.771 RESID 69 (I): -0.861 -0.083 ----- 2.365 -0.739 0.952 RESID 70 (R): -1.562 -0.149 ----- 0.778 0.588 0.585 RESID 71 (S): 3.488 0.240 ----- ----- 0.284 1.102 RESID 72 (I): 5.791 0.376 ----- 1.640 -0.305 1.677 RESID 73 (D): 1.050 -0.326 ----- 1.404 3.785 0.565 RESID 74 (A): -3.533 -0.039 ----- -0.183 -0.379 0.316 RESID 75 (F): 1.594 -0.183 ----- -0.385 -0.472 0.801 RESID 76 (V): 1.292 -0.661 ----- -0.048 -0.268 0.311 RESID 77 (V): 1.845 -0.373 ----- 1.021 0.140 0.261 RESID 78 (G): 0.787 ----- ----- 0.208 ----- 0.132 RESID 79 (A): -1.648 -0.187 ----- 0.177 -0.977 0.426 RESID 80 (T): -7.782 0.071 ----- -0.506 -0.196 -0.704 RESID 81 (T): -0.785 -0.136 ----- 2.518 0.563 -0.632 RESID 82 (P): ----- 0.231 ----- -0.283 0.617 ----- RESID 83 (P): ----- 0.050 ----- -0.167 -0.128 ----- RESID 84 (V): 0.121 -0.537 ----- -0.108 -0.007 -0.226 RESID 85 (E): -2.483 ----- ----- ----- ----- -0.152 RESID 86 (A): 2.490 ----- ----- -0.439 ----- -0.098 RESID 87 (K): -0.932 ----- ----- ----- 0.861 -0.347 RESID 88 (L): 9.354 -4.126 ----- ----- ----- 0.569 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 82 Average Difference: 0.108 +/- 3.156 ppm DATA CS_STAT_INFO HA RMS: 0.541 ppm Count: 80 Average Difference: 0.061 +/- 0.541 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 80 Average Difference: -0.010 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 0.924 ppm Count: 72 Average Difference: -0.197 +/- 0.909 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 81 Average Difference: -0.094 +/- 0.647 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 118.550 5.221 RESID 2 (Q): HA 4.130 4.130 3.989 0.141 RESID 2 (Q): CA 57.549 57.549 58.570 -1.021 RESID 2 (Q): CB 30.162 30.162 28.947 1.215 RESID 2 (Q): H 9.634 9.634 8.198 1.436 RESID 3 (H): N 119.013 119.013 113.716 5.297 RESID 3 (H): HA 5.184 5.184 4.815 0.369 RESID 3 (H): CA 55.003 55.003 54.634 0.369 RESID 3 (H): CB 31.088 31.088 30.317 0.771 RESID 3 (H): H 9.946 9.946 8.654 1.292 RESID 4 (A): N 122.550 122.550 124.007 -1.457 RESID 4 (A): HA 3.891 3.891 4.076 -0.185 RESID 4 (A): CA 56.560 56.560 55.694 0.867 RESID 4 (A): CB 18.792 18.792 18.339 0.453 RESID 4 (A): H 7.524 7.524 8.010 -0.486 RESID 5 (S): N 112.310 112.310 114.521 -2.211 RESID 5 (S): HA 4.295 4.295 4.087 0.208 RESID 5 (S): CA 62.089 62.089 61.849 0.240 RESID 5 (S): CB 62.421 62.421 62.748 -0.327 RESID 5 (S): H 8.772 8.772 8.488 0.284 RESID 6 (V): N 122.625 122.625 122.911 -0.286 RESID 6 (V): HA 4.111 4.111 3.763 0.348 RESID 6 (V): CA 65.708 65.708 66.302 -0.594 RESID 6 (V): CB 32.740 32.740 31.717 1.023 RESID 6 (V): H 7.657 7.657 7.437 0.220 RESID 7 (I): N 121.536 121.536 120.382 1.154 RESID 7 (I): HA 4.226 4.226 3.660 0.566 RESID 7 (I): CA 65.293 65.293 65.733 -0.440 RESID 7 (I): CB 38.631 38.631 37.459 1.172 RESID 7 (I): H 8.526 8.526 7.826 0.700 RESID 8 (A): N 121.229 121.229 121.597 -0.368 RESID 8 (A): HA 3.896 3.896 4.056 -0.160 RESID 8 (A): CA 56.242 56.242 55.576 0.666 RESID 8 (A): CB 18.731 18.731 18.239 0.492 RESID 8 (A): H 8.946 8.946 8.672 0.274 RESID 9 (Q): N 114.998 114.998 119.384 -4.386 RESID 9 (Q): HA 3.873 3.873 4.133 -0.260 RESID 9 (Q): CA 58.959 58.959 58.424 0.535 RESID 9 (Q): CB 27.813 27.813 28.276 -0.463 RESID 9 (Q): H 7.731 7.731 8.629 -0.898 RESID 10 (F): N 120.075 120.075 122.313 -2.238 RESID 10 (F): HA 4.078 4.078 4.220 -0.142 RESID 10 (F): CA 60.853 60.853 61.596 -0.743 RESID 10 (F): CB 38.823 38.823 39.464 -0.641 RESID 10 (F): H 7.299 7.299 8.816 -1.517 RESID 11 (V): N 117.458 117.458 119.704 -2.246 RESID 11 (V): HA 3.307 3.307 3.890 -0.583 RESID 11 (V): CA 66.444 66.444 65.175 1.269 RESID 11 (V): CB 31.688 31.688 31.931 -0.243 RESID 11 (V): H 8.363 8.363 8.145 0.218 RESID 12 (V): N 117.722 117.722 120.055 -2.333 RESID 12 (V): HA 3.747 3.747 3.789 -0.042 RESID 12 (V): CA 65.919 65.919 67.086 -1.167 RESID 12 (V): CB 31.267 31.267 31.175 0.092 RESID 12 (V): H 8.289 8.289 8.422 -0.133 RESID 13 (E): N 117.827 117.827 119.678 -1.851 RESID 13 (E): HA 3.742 3.742 3.948 -0.206 RESID 13 (E): CA 59.193 59.193 59.246 -0.053 RESID 13 (E): CB 29.494 29.494 29.248 0.246 RESID 13 (E): H 7.758 7.758 8.142 -0.384 RESID 14 (E): N 113.425 113.425 117.882 -4.457 RESID 14 (E): HA 3.772 3.772 3.852 -0.080 RESID 14 (E): CA 56.607 56.607 58.161 -1.554 RESID 14 (E): CB 29.499 29.499 29.567 -0.068 RESID 14 (E): H 7.604 7.604 7.663 -0.059 RESID 15 (F): N 114.097 114.097 115.253 -1.156 RESID 15 (F): HA 4.941 4.941 4.537 0.404 RESID 15 (F): CA 57.993 57.993 59.665 -1.672 RESID 15 (F): CB 41.992 41.992 40.492 1.500 RESID 15 (F): H 7.916 7.916 7.447 0.469 RESID 16 (L): N 121.405 121.405 120.913 0.492 RESID 16 (L): HA 4.967 4.967 4.778 0.189 RESID 16 (L): CA 52.317 52.317 51.785 0.532 RESID 16 (L): CB 44.735 44.735 43.706 1.029 RESID 16 (L): H 8.046 8.046 8.205 -0.159 RESID 17 (P): HA 4.374 4.374 4.533 -0.159 RESID 17 (P): CA 64.665 64.665 63.225 1.440 RESID 18 (D): N 116.413 116.413 118.595 -2.182 RESID 18 (D): HA 4.584 4.584 4.602 -0.018 RESID 18 (D): CB 40.590 40.590 40.507 0.083 RESID 18 (D): H 8.415 8.415 8.753 -0.338 RESID 19 (V): N 122.077 122.077 119.309 2.768 RESID 19 (V): HA 4.113 4.113 4.154 -0.041 RESID 19 (V): CA 61.347 61.347 61.005 0.342 RESID 19 (V): CB 33.387 33.387 35.136 -1.749 RESID 19 (V): H 7.771 7.771 7.099 0.672 RESID 20 (A): N 129.197 129.197 128.095 1.102 RESID 20 (A): HA 4.588 4.588 4.378 0.210 RESID 20 (A): CA 50.228 50.228 50.883 -0.654 RESID 20 (A): CB 17.423 17.423 18.151 -0.728 RESID 20 (A): H 8.765 8.765 8.446 0.319 RESID 21 (P): HA 4.074 4.074 4.255 -0.181 RESID 21 (P): CA 66.141 66.141 65.082 1.059 RESID 21 (P): CB 31.338 31.338 31.932 -0.594 RESID 22 (A): N 115.949 115.949 118.833 -2.884 RESID 22 (A): HA 4.117 4.117 4.158 -0.041 RESID 22 (A): CA 53.783 53.783 54.134 -0.351 RESID 22 (A): CB 18.752 18.752 18.116 0.636 RESID 22 (A): H 8.074 8.074 7.997 0.077 RESID 23 (D): N 115.451 115.451 117.218 -1.767 RESID 23 (D): HA 4.652 4.652 4.631 0.021 RESID 23 (D): CA 54.444 54.444 53.891 0.553 RESID 23 (D): CB 41.140 41.140 41.544 -0.404 RESID 23 (D): H 8.023 8.023 7.751 0.272 RESID 24 (V): N 121.382 121.382 118.074 3.308 RESID 24 (V): HA 3.828 3.828 4.121 -0.293 RESID 24 (V): CA 62.311 62.311 61.644 0.667 RESID 24 (V): CB 31.864 31.864 32.135 -0.271 RESID 24 (V): H 7.072 7.072 7.394 -0.322 RESID 25 (D): N 129.258 129.258 125.984 3.274 RESID 25 (D): HA 4.572 4.572 4.600 -0.028 RESID 25 (D): CA 54.470 54.470 54.561 -0.091 RESID 25 (D): H 8.499 8.499 8.664 -0.165 RESID 26 (V): N 121.736 121.736 119.077 2.659 RESID 26 (V): HA 4.108 4.108 3.884 0.224 RESID 26 (V): CA 64.476 64.476 63.674 0.802 RESID 26 (V): CB 31.217 31.217 31.800 -0.583 RESID 26 (V): H 8.566 8.566 8.084 0.482 RESID 27 (D): N 116.233 116.233 117.337 -1.104 RESID 27 (D): HA 5.154 5.154 4.705 0.449 RESID 27 (D): CA 54.123 54.123 54.527 -0.404 RESID 27 (D): CB 42.592 42.592 40.508 2.084 RESID 27 (D): H 8.638 8.638 7.920 0.718 RESID 28 (L): N 125.046 125.046 122.181 2.865 RESID 28 (L): HA 4.026 4.026 4.495 -0.469 RESID 28 (L): CA 55.867 55.867 54.568 1.299 RESID 28 (L): CB 43.408 43.408 44.028 -0.620 RESID 28 (L): H 7.389 7.389 7.538 -0.149 RESID 29 (D): N 125.807 125.807 124.703 1.104 RESID 29 (D): HA 4.831 4.831 4.571 0.260 RESID 29 (D): H 8.731 8.731 8.545 0.186 RESID 30 (L): N 130.007 130.007 120.965 9.042 RESID 30 (L): HA 3.898 3.898 4.320 -0.422 RESID 30 (L): CA 56.419 56.419 56.659 -0.240 RESID 30 (L): CB 42.123 42.123 41.584 0.539 RESID 30 (L): H 9.744 9.744 8.351 1.393 RESID 31 (V): N 121.093 121.093 122.223 -1.130 RESID 31 (V): HA 4.226 4.226 3.593 0.633 RESID 31 (V): CA 64.391 64.391 67.009 -2.618 RESID 31 (V): CB 32.181 32.181 31.476 0.705 RESID 31 (V): H 8.166 8.166 7.910 0.256 RESID 32 (D): N 124.657 124.657 119.827 4.830 RESID 32 (D): HA 4.364 4.364 4.357 0.007 RESID 32 (D): CA 57.119 57.119 56.926 0.193 RESID 32 (D): CB 40.760 40.760 39.989 0.771 RESID 32 (D): H 9.365 9.365 8.012 1.353 RESID 33 (N): N 111.260 111.260 117.799 -6.539 RESID 33 (N): HA 4.740 4.740 4.633 0.107 RESID 33 (N): CA 53.812 53.812 52.732 1.080 RESID 33 (N): CB 39.106 39.106 37.800 1.306 RESID 33 (N): H 7.423 7.423 7.798 -0.375 RESID 34 (G): N 106.935 106.935 109.557 -2.622 RESID 34 (G): CA 46.624 46.624 47.048 -0.424 RESID 34 (G): H 7.648 7.648 8.711 -1.063 RESID 35 (V): N 120.307 120.307 122.626 -2.319 RESID 35 (V): HA 3.780 3.780 3.657 0.123 RESID 35 (V): CA 65.025 65.025 64.965 0.060 RESID 35 (V): CB 31.789 31.789 32.061 -0.272 RESID 35 (V): H 7.838 7.838 7.409 0.429 RESID 36 (I): N 116.154 116.154 118.600 -2.446 RESID 36 (I): HA 3.759 3.759 3.846 -0.087 RESID 36 (I): CA 60.576 60.576 63.872 -3.296 RESID 36 (I): CB 39.225 39.225 37.749 1.476 RESID 36 (I): H 7.337 7.337 8.674 -1.337 RESID 37 (D): N 126.730 126.730 120.247 6.483 RESID 37 (D): HA 4.729 4.729 3.935 0.794 RESID 37 (D): CA 51.637 51.637 56.785 -5.148 RESID 37 (D): CB 41.251 41.251 40.297 0.954 RESID 37 (D): H 7.921 7.921 8.204 -0.283 RESID 38 (S): N 113.176 113.176 113.940 -0.764 RESID 38 (S): HA 4.122 4.122 4.534 -0.412 RESID 38 (S): CA 61.062 61.062 60.285 0.777 RESID 39 (L): N 122.521 122.521 122.300 0.221 RESID 39 (L): HA 4.273 4.273 4.176 0.097 RESID 39 (L): CA 57.370 57.370 58.117 -0.747 RESID 39 (L): CB 41.259 41.259 42.083 -0.824 RESID 39 (L): H 7.675 7.675 7.710 -0.035 RESID 40 (G): N 111.971 111.971 106.846 5.125 RESID 40 (G): CA 48.120 48.120 46.987 1.133 RESID 40 (G): H 8.776 8.776 7.605 1.171 RESID 41 (L): N 122.579 122.579 123.565 -0.986 RESID 41 (L): HA 3.845 3.845 4.053 -0.208 RESID 41 (L): CA 58.265 58.265 57.869 0.396 RESID 41 (L): CB 41.579 41.579 42.018 -0.439 RESID 41 (L): H 8.551 8.551 8.697 -0.146 RESID 42 (L): N 116.126 116.126 119.370 -3.244 RESID 42 (L): HA 4.009 4.009 3.942 0.067 RESID 42 (L): CA 58.101 58.101 58.306 -0.205 RESID 42 (L): CB 40.947 40.947 41.664 -0.717 RESID 42 (L): H 7.213 7.213 7.670 -0.457 RESID 43 (K): N 119.793 119.793 119.144 0.649 RESID 43 (K): HA 4.282 4.282 4.062 0.220 RESID 43 (K): CA 59.570 59.570 60.000 -0.430 RESID 43 (K): CB 32.537 32.537 32.385 0.152 RESID 43 (K): H 7.664 7.664 7.465 0.199 RESID 44 (V): N 121.147 121.147 121.707 -0.560 RESID 44 (V): HA 3.937 3.937 4.028 -0.091 RESID 44 (V): CA 66.818 66.818 67.429 -0.611 RESID 44 (V): CB 31.559 31.559 31.934 -0.375 RESID 44 (V): H 8.278 8.278 8.466 -0.188 RESID 45 (I): N 119.222 119.222 119.782 -0.560 RESID 45 (I): HA 3.405 3.405 3.777 -0.372 RESID 45 (I): CA 66.061 66.061 63.219 2.842 RESID 45 (I): CB 38.239 38.239 35.953 2.286 RESID 45 (I): H 8.127 8.127 8.450 -0.323 RESID 46 (A): N 121.011 121.011 123.286 -2.275 RESID 46 (A): HA 4.232 4.232 4.197 0.035 RESID 46 (A): CA 54.960 54.960 54.926 0.034 RESID 46 (A): CB 18.340 18.340 18.726 -0.386 RESID 46 (A): H 7.811 7.811 7.900 -0.089 RESID 47 (W): N 121.158 121.158 121.109 0.049 RESID 47 (W): HA 4.235 4.235 4.421 -0.186 RESID 47 (W): CA 61.834 61.834 60.488 1.346 RESID 47 (W): CB 28.220 28.220 29.783 -1.563 RESID 47 (W): H 8.094 8.094 8.464 -0.370 RESID 48 (L): N 118.890 118.890 121.518 -2.628 RESID 48 (L): HA 3.573 3.573 2.924 0.649 RESID 48 (L): CA 58.192 58.192 58.562 -0.370 RESID 48 (L): CB 42.254 42.254 41.635 0.620 RESID 48 (L): H 8.704 8.704 9.040 -0.336 RESID 49 (E): N 118.917 118.917 119.324 -0.407 RESID 49 (E): HA 4.046 4.046 4.108 -0.062 RESID 49 (E): CA 59.708 59.708 59.340 0.368 RESID 49 (E): CB 29.616 29.616 29.436 0.179 RESID 49 (E): H 7.808 7.808 8.026 -0.218 RESID 50 (D): N 119.614 119.614 118.383 1.231 RESID 50 (D): HA 4.240 4.240 4.386 -0.146 RESID 50 (D): CA 57.009 57.009 56.596 0.413 RESID 50 (D): CB 42.377 42.377 41.065 1.312 RESID 50 (D): H 7.677 7.677 7.491 0.186 RESID 51 (R): N 116.918 116.918 117.806 -0.888 RESID 51 (R): HA 3.725 3.725 4.071 -0.346 RESID 51 (R): CA 56.288 56.288 58.140 -1.852 RESID 51 (R): CB 29.284 29.284 30.707 -1.423 RESID 51 (R): H 8.876 8.876 7.629 1.247 RESID 52 (F): N 112.278 112.278 114.748 -2.470 RESID 52 (F): HA 4.657 4.657 4.530 0.127 RESID 52 (F): CA 57.050 57.050 58.503 -1.453 RESID 52 (F): CB 40.752 40.752 39.750 1.002 RESID 52 (F): H 7.330 7.330 7.830 -0.500 RESID 53 (G): N 109.717 109.717 108.515 1.202 RESID 53 (G): CA 46.646 46.646 45.524 1.122 RESID 53 (G): H 7.411 7.411 7.781 -0.370 RESID 54 (I): N 119.148 119.148 121.564 -2.416 RESID 54 (I): HA 3.943 3.943 4.136 -0.193 RESID 54 (I): CA 60.600 60.600 60.370 0.230 RESID 54 (I): CB 39.509 39.509 38.792 0.717 RESID 54 (I): H 6.901 6.901 7.207 -0.306 RESID 55 (A): N 129.774 129.774 128.868 0.906 RESID 55 (A): HA 4.402 4.402 4.229 0.173 RESID 55 (A): CA 51.648 51.648 52.621 -0.973 RESID 55 (A): H 8.538 8.538 8.661 -0.123 RESID 56 (A): N 126.034 126.034 125.670 0.364 RESID 56 (A): HA 4.273 4.273 4.103 0.170 RESID 56 (A): CA 53.612 53.612 54.662 -1.050 RESID 56 (A): CB 19.122 19.122 18.611 0.511 RESID 56 (A): H 8.620 8.620 8.913 -0.293 RESID 57 (D): N 115.649 115.649 115.158 0.491 RESID 57 (D): HA 4.476 4.476 4.624 -0.148 RESID 57 (D): CA 55.170 55.170 54.101 1.069 RESID 57 (D): H 8.321 8.321 8.379 -0.058 RESID 58 (D): N 118.298 118.298 120.323 -2.025 RESID 58 (D): HA 4.668 4.668 4.470 0.198 RESID 58 (D): CA 54.802 54.802 56.159 -1.357 RESID 58 (D): H 7.971 7.971 7.819 0.152 RESID 59 (V): N 118.443 118.443 112.288 6.155 RESID 59 (V): HA 4.209 4.209 4.463 -0.254 RESID 59 (V): CA 62.070 62.070 60.485 1.585 RESID 59 (V): CB 33.330 33.330 35.059 -1.729 RESID 59 (V): H 7.700 7.700 7.372 0.328 RESID 60 (E): N 122.777 122.777 122.869 -0.092 RESID 60 (E): HA 4.283 4.283 4.646 -0.363 RESID 60 (E): CA 56.318 56.318 55.467 0.851 RESID 60 (E): CB 29.877 29.877 31.220 -1.343 RESID 60 (E): H 8.416 8.416 8.381 0.035 RESID 61 (L): N 124.910 124.910 124.173 0.737 RESID 61 (L): HA 4.357 4.357 4.496 -0.139 RESID 61 (L): CA 55.162 55.162 54.085 1.077 RESID 61 (L): CB 41.845 41.845 43.256 -1.411 RESID 61 (L): H 8.249 8.249 8.462 -0.213 RESID 62 (S): N 118.228 118.228 118.204 0.024 RESID 62 (S): HA 4.816 4.816 4.938 -0.122 RESID 62 (S): CB 63.963 63.963 64.788 -0.825 RESID 62 (S): H 8.025 8.025 8.187 -0.162 RESID 63 (P): HA 4.254 4.254 4.520 -0.266 RESID 63 (P): CA 64.894 64.894 65.278 -0.384 RESID 64 (E): N 116.457 116.457 118.251 -1.794 RESID 64 (E): HA 3.867 3.867 4.148 -0.281 RESID 64 (E): CA 58.746 58.746 58.639 0.107 RESID 64 (E): CB 28.707 28.707 28.709 -0.002 RESID 64 (E): H 8.310 8.310 8.286 0.024 RESID 65 (H): N 114.998 114.998 119.994 -4.996 RESID 65 (H): HA 4.297 4.297 4.276 0.021 RESID 65 (H): CA 57.365 57.365 58.376 -1.011 RESID 65 (H): CB 29.607 29.607 29.579 0.028 RESID 65 (H): H 7.324 7.324 7.668 -0.344 RESID 66 (F): N 115.965 115.965 115.432 0.533 RESID 66 (F): HA 4.782 4.782 4.471 0.311 RESID 66 (F): CA 55.666 55.666 58.535 -2.869 RESID 66 (F): CB 38.984 38.984 38.495 0.489 RESID 66 (F): H 7.245 7.245 7.560 -0.315 RESID 67 (R): N 112.179 112.179 119.781 -7.602 RESID 67 (R): HA 4.084 4.084 4.049 0.035 RESID 67 (R): CA 58.291 58.291 58.108 0.183 RESID 67 (R): CB 31.637 31.637 30.834 0.803 RESID 67 (R): H 6.632 6.632 7.556 -0.924 RESID 68 (S): N 109.181 109.181 109.182 -0.001 RESID 68 (S): HA 4.985 4.985 4.687 0.298 RESID 68 (S): CA 55.664 55.664 56.413 -0.749 RESID 68 (S): CB 67.608 67.608 65.629 1.979 RESID 68 (S): H 8.139 8.139 7.378 0.761 RESID 69 (I): N 122.526 122.526 122.554 -0.028 RESID 69 (I): HA 3.682 3.682 3.723 -0.041 RESID 69 (I): CA 66.738 66.738 65.317 1.421 RESID 69 (I): CB 36.988 36.988 37.708 -0.720 RESID 69 (I): H 9.770 9.770 8.846 0.924 RESID 70 (R): N 118.671 118.671 118.849 -0.178 RESID 70 (R): HA 3.968 3.968 3.912 0.056 RESID 70 (R): CA 60.329 60.329 59.670 0.659 RESID 70 (R): CB 30.300 30.300 29.522 0.778 RESID 70 (R): H 8.860 8.860 8.157 0.703 RESID 71 (S): N 117.722 117.722 115.125 2.597 RESID 71 (S): HA 4.346 4.346 4.132 0.214 RESID 71 (S): CB 62.962 62.962 62.660 0.302 RESID 71 (S): H 8.534 8.534 7.533 1.001 RESID 72 (I): N 127.380 127.380 121.813 5.567 RESID 72 (I): HA 3.925 3.925 3.673 0.252 RESID 72 (I): CA 66.745 66.745 64.753 1.992 RESID 72 (I): CB 37.361 37.361 37.668 -0.307 RESID 72 (I): H 8.789 8.789 7.153 1.636 RESID 73 (D): N 121.443 121.443 120.738 0.705 RESID 73 (D): HA 4.012 4.012 4.351 -0.339 RESID 73 (D): CA 59.100 59.100 57.349 1.751 RESID 73 (D): CB 43.680 43.680 40.570 3.110 RESID 73 (D): H 8.699 8.699 7.954 0.745 RESID 74 (A): N 118.799 118.799 122.058 -3.259 RESID 74 (A): HA 4.039 4.039 4.014 0.025 RESID 74 (A): CA 55.235 55.235 55.370 -0.135 RESID 74 (A): CB 17.949 17.949 18.412 -0.463 RESID 74 (A): H 8.042 8.042 7.607 0.435 RESID 75 (F): N 121.125 121.125 119.500 1.625 RESID 75 (F): HA 4.045 4.045 4.131 -0.086 RESID 75 (F): CA 60.951 60.951 61.593 -0.642 RESID 75 (F): CB 38.871 38.871 39.461 -0.590 RESID 75 (F): H 8.369 8.369 7.808 0.561 RESID 76 (V): N 120.715 120.715 119.454 1.261 RESID 76 (V): HA 2.950 2.950 3.396 -0.446 RESID 76 (V): CA 66.829 66.829 67.249 -0.420 RESID 76 (V): CB 31.227 31.227 31.818 -0.591 RESID 76 (V): H 8.555 8.555 8.524 0.031 RESID 77 (V): N 121.286 121.286 119.279 2.007 RESID 77 (V): HA 3.493 3.493 3.960 -0.467 RESID 77 (V): CA 66.778 66.778 65.691 1.087 RESID 77 (V): CB 31.866 31.866 31.844 0.022 RESID 77 (V): H 8.770 8.770 8.348 0.422 RESID 78 (G): N 106.349 106.349 105.159 1.190 RESID 78 (G): CA 46.632 46.632 46.355 0.277 RESID 78 (G): H 7.976 7.976 7.934 0.042 RESID 79 (A): N 120.998 120.998 121.857 -0.859 RESID 79 (A): HA 4.207 4.207 4.355 -0.148 RESID 79 (A): CA 52.796 52.796 52.581 0.215 RESID 79 (A): CB 19.266 19.266 20.335 -1.069 RESID 79 (A): H 7.647 7.647 7.170 0.477 RESID 80 (T): N 107.402 107.402 110.791 -3.389 RESID 80 (T): HA 4.454 4.454 4.506 -0.052 RESID 80 (T): CA 61.337 61.337 61.317 0.020 RESID 80 (T): CB 70.703 70.703 70.327 0.376 RESID 80 (T): H 7.469 7.469 8.081 -0.612 RESID 81 (T): N 119.746 119.746 117.783 1.963 RESID 81 (T): HA 4.668 4.668 4.521 0.147 RESID 81 (T): CA 60.448 60.448 58.390 2.058 RESID 81 (T): CB 70.062 70.062 69.382 0.680 RESID 81 (T): H 7.684 7.684 8.316 -0.632 RESID 82 (P): HA 4.699 4.699 4.740 -0.041 RESID 82 (P): CA 61.610 61.610 60.815 0.796 RESID 82 (P): CB 31.004 31.004 31.150 -0.146 RESID 83 (P): HA 4.473 4.473 4.443 0.030 RESID 83 (P): CA 62.811 62.811 62.935 -0.124 RESID 83 (P): CB 32.081 32.081 32.517 -0.436 RESID 84 (V): N 120.611 120.611 121.688 -1.077 RESID 84 (V): HA 4.047 4.047 4.438 -0.391 RESID 84 (V): CA 62.313 62.313 60.855 1.458 RESID 84 (V): CB 32.872 32.872 34.809 -1.937 RESID 84 (V): H 8.240 8.240 8.160 0.080 RESID 85 (E): N 125.076 125.076 126.479 -1.403 RESID 85 (E): H 8.434 8.434 8.803 -0.369 RESID 86 (A): N 126.280 126.280 121.044 5.236 RESID 86 (A): CA 52.288 52.288 51.348 0.940 RESID 86 (A): H 8.340 8.340 7.491 0.849 RESID 87 (K): N 121.709 121.709 115.651 6.058 RESID 87 (K): CB 33.204 33.204 30.691 2.513 RESID 87 (K): H 8.334 8.334 8.576 -0.242 RESID 88 (L): N 125.379 125.379 118.674 6.705 RESID 88 (L): HA 0.000 0.000 3.964 -3.964 RESID 88 (L): H 8.435 8.435 8.343 0.092 N HA C CA CB H RESID 3 (H): 5.297 0.369 ----- 0.369 0.771 1.292 RESID 4 (A): -1.457 -0.185 ----- 0.867 0.453 -0.486 RESID 5 (S): -2.211 0.208 ----- 0.240 -0.327 0.284 RESID 6 (V): -0.286 0.348 ----- -0.594 1.023 0.220 RESID 7 (I): 1.154 0.566 ----- -0.440 1.172 0.700 RESID 8 (A): -0.368 -0.160 ----- 0.666 0.492 0.274 RESID 9 (Q): -4.386 -0.260 ----- 0.535 -0.463 -0.898 RESID 10 (F): -2.238 -0.142 ----- -0.743 -0.641 -1.517 RESID 11 (V): -2.246 -0.583 ----- 1.269 -0.243 0.218 RESID 12 (V): -2.333 -0.042 ----- -1.167 0.092 -0.133 RESID 13 (E): -1.851 -0.206 ----- -0.053 0.246 -0.384 RESID 14 (E): -4.457 -0.080 ----- -1.554 -0.068 -0.059 RESID 15 (F): -1.156 0.404 ----- -1.672 1.500 0.469 RESID 16 (L): 0.492 0.189 ----- 0.532 1.029 -0.159 RESID 17 (P): ----- -0.159 ----- 1.440 ----- ----- RESID 18 (D): -2.182 -0.018 ----- ----- 0.083 -0.338 RESID 19 (V): 2.768 -0.041 ----- 0.342 -1.749 0.672 RESID 20 (A): 1.102 0.210 ----- -0.654 -0.728 0.319 RESID 21 (P): ----- -0.181 ----- 1.059 -0.594 ----- RESID 22 (A): -2.884 -0.041 ----- -0.351 0.636 0.077 RESID 23 (D): -1.767 0.021 ----- 0.553 -0.404 0.272 RESID 24 (V): 3.308 -0.293 ----- 0.667 -0.271 -0.322 RESID 25 (D): 3.274 -0.028 ----- -0.091 ----- -0.165 RESID 26 (V): 2.659 0.224 ----- 0.802 -0.583 0.482 RESID 27 (D): -1.104 0.449 ----- -0.404 2.084 0.718 RESID 28 (L): 2.865 -0.469 ----- 1.299 -0.620 -0.149 RESID 29 (D): 1.104 0.260 ----- ----- ----- 0.186 RESID 30 (L): 9.042 -0.422 ----- -0.240 0.539 1.393 RESID 31 (V): -1.130 0.633 ----- -2.618 0.705 0.256 RESID 32 (D): 4.830 0.007 ----- 0.193 0.771 1.353 RESID 33 (N): -6.539 0.107 ----- 1.080 1.306 -0.375 RESID 34 (G): -2.622 ----- ----- -0.424 ----- -1.063 RESID 35 (V): -2.319 0.123 ----- 0.060 -0.272 0.429 RESID 36 (I): -2.446 -0.087 ----- -3.296 1.476 -1.337 RESID 37 (D): 6.483 0.794 ----- -5.148 0.954 -0.283 RESID 38 (S): -0.764 -0.412 ----- 0.777 ----- ----- RESID 39 (L): 0.221 0.097 ----- -0.747 -0.824 -0.035 RESID 40 (G): 5.125 ----- ----- 1.133 ----- 1.171 RESID 41 (L): -0.986 -0.208 ----- 0.396 -0.439 -0.146 RESID 42 (L): -3.244 0.067 ----- -0.205 -0.717 -0.457 RESID 43 (K): 0.649 0.220 ----- -0.430 0.152 0.199 RESID 44 (V): -0.560 -0.091 ----- -0.611 -0.375 -0.188 RESID 45 (I): -0.560 -0.372 ----- 2.842 2.286 -0.323 RESID 46 (A): -2.275 0.035 ----- 0.034 -0.386 -0.089 RESID 47 (W): 0.049 -0.186 ----- 1.346 -1.563 -0.370 RESID 48 (L): -2.628 0.649 ----- -0.370 0.620 -0.336 RESID 49 (E): -0.407 -0.062 ----- 0.368 0.179 -0.218 RESID 50 (D): 1.231 -0.146 ----- 0.413 1.312 0.186 RESID 51 (R): -0.888 -0.346 ----- -1.852 -1.423 1.247 RESID 52 (F): -2.470 0.127 ----- -1.453 1.002 -0.500 RESID 53 (G): 1.202 ----- ----- 1.122 ----- -0.370 RESID 54 (I): -2.416 -0.193 ----- 0.230 0.717 -0.306 RESID 55 (A): 0.906 0.173 ----- -0.973 ----- -0.123 RESID 56 (A): 0.364 0.170 ----- -1.050 0.511 -0.293 RESID 57 (D): 0.491 -0.148 ----- 1.069 ----- -0.058 RESID 58 (D): -2.025 0.198 ----- -1.357 ----- 0.152 RESID 59 (V): 6.155 -0.254 ----- 1.585 -1.729 0.328 RESID 60 (E): -0.092 -0.363 ----- 0.851 -1.343 0.035 RESID 61 (L): 0.737 -0.139 ----- 1.077 -1.411 -0.213 RESID 62 (S): 0.024 -0.122 ----- ----- -0.825 -0.162 RESID 63 (P): ----- -0.266 ----- -0.384 ----- ----- RESID 64 (E): -1.794 -0.281 ----- 0.107 -0.002 0.024 RESID 65 (H): -4.996 0.021 ----- -1.011 0.028 -0.344 RESID 66 (F): 0.533 0.311 ----- -2.869 0.489 -0.315 RESID 67 (R): -7.602 0.035 ----- 0.183 0.803 -0.924 RESID 68 (S): -0.001 0.298 ----- -0.749 1.979 0.761 RESID 69 (I): -0.028 -0.041 ----- 1.421 -0.720 0.924 RESID 70 (R): -0.178 0.056 ----- 0.659 0.778 0.703 RESID 71 (S): 2.597 0.214 ----- ----- 0.302 1.001 RESID 72 (I): 5.567 0.252 ----- 1.992 -0.307 1.636 RESID 73 (D): 0.705 -0.339 ----- 1.751 3.110 0.745 RESID 74 (A): -3.259 0.025 ----- -0.135 -0.463 0.435 RESID 75 (F): 1.625 -0.086 ----- -0.642 -0.590 0.561 RESID 76 (V): 1.261 -0.446 ----- -0.420 -0.591 0.031 RESID 77 (V): 2.007 -0.467 ----- 1.087 0.022 0.422 RESID 78 (G): 1.190 ----- ----- 0.277 ----- 0.042 RESID 79 (A): -0.859 -0.148 ----- 0.215 -1.069 0.477 RESID 80 (T): -3.389 -0.052 ----- 0.020 0.376 -0.612 RESID 81 (T): 1.963 0.147 ----- 2.058 0.680 -0.632 RESID 82 (P): ----- -0.041 ----- 0.796 -0.146 ----- RESID 83 (P): ----- 0.030 ----- -0.124 -0.436 ----- RESID 84 (V): -1.077 -0.391 ----- 1.458 -1.937 0.080 RESID 85 (E): -1.403 ----- ----- ----- ----- -0.369 RESID 86 (A): 5.236 ----- ----- 0.940 ----- 0.849 RESID 87 (K): 6.058 ----- ----- ----- 2.513 -0.242 RESID 88 (L): 6.705 -3.964 ----- ----- ----- 0.092 DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 82 Average Difference: -0.150 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 80 Average Difference: 0.060 +/- 0.520 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 80 Average Difference: -0.029 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 72 Average Difference: -0.141 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 81 Average Difference: -0.097 +/- 0.619 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 119.835 3.936 RESID 2 (Q): HA 4.130 4.130 3.879 0.251 RESID 2 (Q): CA 57.549 57.549 57.411 0.138 RESID 2 (Q): CB 30.162 30.162 28.884 1.278 RESID 2 (Q): H 9.634 9.634 8.486 1.148 RESID 3 (H): N 119.013 119.013 112.948 6.065 RESID 3 (H): HA 5.184 5.184 4.771 0.413 RESID 3 (H): CA 55.003 55.003 55.411 -0.408 RESID 3 (H): CB 31.088 31.088 29.744 1.344 RESID 3 (H): H 9.946 9.946 7.905 2.041 RESID 4 (A): N 122.550 122.550 124.230 -1.680 RESID 4 (A): HA 3.891 3.891 3.961 -0.070 RESID 4 (A): CA 56.560 56.560 54.910 1.650 RESID 4 (A): CB 18.792 18.792 19.089 -0.297 RESID 4 (A): H 7.524 7.524 8.052 -0.528 RESID 5 (S): N 112.310 112.310 114.245 -1.935 RESID 5 (S): HA 4.295 4.295 4.173 0.122 RESID 5 (S): CA 62.089 62.089 62.188 -0.099 RESID 5 (S): CB 62.421 62.421 62.636 -0.214 RESID 5 (S): H 8.772 8.772 8.356 0.416 RESID 6 (V): N 122.625 122.625 121.943 0.682 RESID 6 (V): HA 4.111 4.111 3.834 0.277 RESID 6 (V): CA 65.708 65.708 65.853 -0.145 RESID 6 (V): CB 32.740 32.740 31.186 1.554 RESID 6 (V): H 7.657 7.657 7.355 0.302 RESID 7 (I): N 121.536 121.536 121.289 0.247 RESID 7 (I): HA 4.226 4.226 3.616 0.610 RESID 7 (I): CA 65.293 65.293 66.130 -0.837 RESID 7 (I): CB 38.631 38.631 37.181 1.450 RESID 7 (I): H 8.526 8.526 7.647 0.879 RESID 8 (A): N 121.229 121.229 121.757 -0.528 RESID 8 (A): HA 3.896 3.896 3.970 -0.074 RESID 8 (A): CA 56.242 56.242 55.747 0.495 RESID 8 (A): CB 18.731 18.731 18.133 0.598 RESID 8 (A): H 8.946 8.946 8.061 0.885 RESID 9 (Q): N 114.998 114.998 119.421 -4.423 RESID 9 (Q): HA 3.873 3.873 4.053 -0.180 RESID 9 (Q): CA 58.959 58.959 58.922 0.037 RESID 9 (Q): CB 27.813 27.813 28.867 -1.054 RESID 9 (Q): H 7.731 7.731 8.016 -0.285 RESID 10 (F): N 120.075 120.075 121.214 -1.139 RESID 10 (F): HA 4.078 4.078 4.253 -0.175 RESID 10 (F): CA 60.853 60.853 61.736 -0.883 RESID 10 (F): CB 38.823 38.823 39.282 -0.459 RESID 10 (F): H 7.299 7.299 8.960 -1.661 RESID 11 (V): N 117.458 117.458 118.405 -0.947 RESID 11 (V): HA 3.307 3.307 3.944 -0.637 RESID 11 (V): CA 66.444 66.444 65.642 0.802 RESID 11 (V): CB 31.688 31.688 31.585 0.103 RESID 11 (V): H 8.363 8.363 8.564 -0.201 RESID 12 (V): N 117.722 117.722 120.809 -3.087 RESID 12 (V): HA 3.747 3.747 3.005 0.742 RESID 12 (V): CA 65.919 65.919 65.809 0.110 RESID 12 (V): CB 31.267 31.267 30.643 0.624 RESID 12 (V): H 8.289 8.289 8.791 -0.502 RESID 13 (E): N 117.827 117.827 120.145 -2.318 RESID 13 (E): HA 3.742 3.742 3.825 -0.083 RESID 13 (E): CA 59.193 59.193 59.352 -0.159 RESID 13 (E): CB 29.494 29.494 29.081 0.413 RESID 13 (E): H 7.758 7.758 8.621 -0.863 RESID 14 (E): N 113.425 113.425 119.848 -6.423 RESID 14 (E): HA 3.772 3.772 4.157 -0.385 RESID 14 (E): CA 56.607 56.607 58.448 -1.841 RESID 14 (E): CB 29.499 29.499 30.377 -0.878 RESID 14 (E): H 7.604 7.604 7.712 -0.108 RESID 15 (F): N 114.097 114.097 114.480 -0.383 RESID 15 (F): HA 4.941 4.941 4.790 0.151 RESID 15 (F): CA 57.993 57.993 55.498 2.495 RESID 15 (F): CB 41.992 41.992 39.398 2.594 RESID 15 (F): H 7.916 7.916 7.559 0.357 RESID 16 (L): N 121.405 121.405 121.553 -0.148 RESID 16 (L): HA 4.967 4.967 4.369 0.598 RESID 16 (L): CA 52.317 52.317 53.061 -0.744 RESID 16 (L): CB 44.735 44.735 41.534 3.201 RESID 16 (L): H 8.046 8.046 7.360 0.686 RESID 17 (P): HA 4.374 4.374 4.482 -0.108 RESID 17 (P): CA 64.665 64.665 62.485 2.180 RESID 18 (D): N 116.413 116.413 117.954 -1.541 RESID 18 (D): HA 4.584 4.584 4.471 0.113 RESID 18 (D): CB 40.590 40.590 40.212 0.378 RESID 18 (D): H 8.415 8.415 8.473 -0.058 RESID 19 (V): N 122.077 122.077 118.684 3.393 RESID 19 (V): HA 4.113 4.113 4.090 0.023 RESID 19 (V): CA 61.347 61.347 60.553 0.794 RESID 19 (V): CB 33.387 33.387 33.868 -0.481 RESID 19 (V): H 7.771 7.771 7.280 0.491 RESID 20 (A): N 129.197 129.197 130.121 -0.924 RESID 20 (A): HA 4.588 4.588 4.518 0.070 RESID 20 (A): CA 50.228 50.228 50.193 0.035 RESID 20 (A): CB 17.423 17.423 18.316 -0.893 RESID 20 (A): H 8.765 8.765 8.420 0.345 RESID 21 (P): HA 4.074 4.074 4.082 -0.008 RESID 21 (P): CA 66.141 66.141 65.663 0.478 RESID 21 (P): CB 31.338 31.338 31.695 -0.357 RESID 22 (A): N 115.949 115.949 117.309 -1.360 RESID 22 (A): HA 4.117 4.117 4.156 -0.039 RESID 22 (A): CA 53.783 53.783 54.167 -0.384 RESID 22 (A): CB 18.752 18.752 18.428 0.324 RESID 22 (A): H 8.074 8.074 7.951 0.123 RESID 23 (D): N 115.451 115.451 116.873 -1.422 RESID 23 (D): HA 4.652 4.652 4.763 -0.111 RESID 23 (D): CA 54.444 54.444 54.114 0.330 RESID 23 (D): CB 41.140 41.140 41.182 -0.042 RESID 23 (D): H 8.023 8.023 8.354 -0.331 RESID 24 (V): N 121.382 121.382 120.883 0.499 RESID 24 (V): HA 3.828 3.828 4.129 -0.301 RESID 24 (V): CA 62.311 62.311 61.202 1.109 RESID 24 (V): CB 31.864 31.864 33.515 -1.651 RESID 24 (V): H 7.072 7.072 7.457 -0.386 RESID 25 (D): N 129.258 129.258 127.170 2.088 RESID 25 (D): HA 4.572 4.572 4.604 -0.032 RESID 25 (D): CA 54.470 54.470 54.414 0.056 RESID 25 (D): H 8.499 8.499 8.821 -0.322 RESID 26 (V): N 121.736 121.736 120.557 1.179 RESID 26 (V): HA 4.108 4.108 3.852 0.256 RESID 26 (V): CA 64.476 64.476 63.828 0.648 RESID 26 (V): CB 31.217 31.217 31.878 -0.661 RESID 26 (V): H 8.566 8.566 7.947 0.619 RESID 27 (D): N 116.233 116.233 117.543 -1.310 RESID 27 (D): HA 5.154 5.154 4.691 0.463 RESID 27 (D): CA 54.123 54.123 54.261 -0.138 RESID 27 (D): CB 42.592 42.592 40.487 2.105 RESID 27 (D): H 8.638 8.638 7.971 0.667 RESID 28 (L): N 125.046 125.046 122.550 2.496 RESID 28 (L): HA 4.026 4.026 4.411 -0.385 RESID 28 (L): CA 55.867 55.867 54.898 0.969 RESID 28 (L): CB 43.408 43.408 43.392 0.016 RESID 28 (L): H 7.389 7.389 7.476 -0.087 RESID 29 (D): N 125.807 125.807 125.449 0.358 RESID 29 (D): HA 4.831 4.831 4.741 0.090 RESID 29 (D): H 8.731 8.731 8.594 0.137 RESID 30 (L): N 130.007 130.007 125.520 4.487 RESID 30 (L): HA 3.898 3.898 4.223 -0.325 RESID 30 (L): CA 56.419 56.419 55.841 0.578 RESID 30 (L): CB 42.123 42.123 41.439 0.684 RESID 30 (L): H 9.744 9.744 8.693 1.051 RESID 31 (V): N 121.093 121.093 121.122 -0.029 RESID 31 (V): HA 4.226 4.226 3.565 0.661 RESID 31 (V): CA 64.391 64.391 65.591 -1.200 RESID 31 (V): CB 32.181 32.181 31.075 1.106 RESID 31 (V): H 8.166 8.166 7.830 0.336 RESID 32 (D): N 124.657 124.657 119.435 5.222 RESID 32 (D): HA 4.364 4.364 4.348 0.016 RESID 32 (D): CA 57.119 57.119 56.840 0.279 RESID 32 (D): CB 40.760 40.760 40.582 0.178 RESID 32 (D): H 9.365 9.365 7.970 1.395 RESID 33 (N): N 111.260 111.260 118.038 -6.778 RESID 33 (N): HA 4.740 4.740 4.559 0.181 RESID 33 (N): CA 53.812 53.812 52.517 1.295 RESID 33 (N): CB 39.106 39.106 37.888 1.218 RESID 33 (N): H 7.423 7.423 7.891 -0.468 RESID 34 (G): N 106.935 106.935 110.154 -3.219 RESID 34 (G): CA 46.624 46.624 47.026 -0.402 RESID 34 (G): H 7.648 7.648 8.774 -1.126 RESID 35 (V): N 120.307 120.307 123.081 -2.774 RESID 35 (V): HA 3.780 3.780 3.677 0.103 RESID 35 (V): CA 65.025 65.025 64.739 0.286 RESID 35 (V): CB 31.789 31.789 31.424 0.365 RESID 35 (V): H 7.838 7.838 7.539 0.299 RESID 36 (I): N 116.154 116.154 118.384 -2.230 RESID 36 (I): HA 3.759 3.759 3.842 -0.083 RESID 36 (I): CA 60.576 60.576 62.312 -1.736 RESID 36 (I): CB 39.225 39.225 37.470 1.755 RESID 36 (I): H 7.337 7.337 8.439 -1.102 RESID 37 (D): N 126.730 126.730 120.616 6.114 RESID 37 (D): HA 4.729 4.729 3.974 0.755 RESID 37 (D): CA 51.637 51.637 56.902 -5.265 RESID 37 (D): CB 41.251 41.251 40.012 1.239 RESID 37 (D): H 7.921 7.921 8.364 -0.443 RESID 38 (S): N 113.176 113.176 113.901 -0.725 RESID 38 (S): HA 4.122 4.122 4.490 -0.368 RESID 38 (S): CA 61.062 61.062 59.086 1.976 RESID 39 (L): N 122.521 122.521 123.439 -0.918 RESID 39 (L): HA 4.273 4.273 4.088 0.185 RESID 39 (L): CA 57.370 57.370 58.424 -1.054 RESID 39 (L): CB 41.259 41.259 41.939 -0.680 RESID 39 (L): H 7.675 7.675 8.416 -0.741 RESID 40 (G): N 111.971 111.971 106.250 5.721 RESID 40 (G): CA 48.120 48.120 46.947 1.173 RESID 40 (G): H 8.776 8.776 7.590 1.186 RESID 41 (L): N 122.579 122.579 123.607 -1.028 RESID 41 (L): HA 3.845 3.845 4.121 -0.276 RESID 41 (L): CA 58.265 58.265 57.673 0.592 RESID 41 (L): CB 41.579 41.579 42.019 -0.440 RESID 41 (L): H 8.551 8.551 8.227 0.324 RESID 42 (L): N 116.126 116.126 119.401 -3.275 RESID 42 (L): HA 4.009 4.009 3.903 0.106 RESID 42 (L): CA 58.101 58.101 58.656 -0.555 RESID 42 (L): CB 40.947 40.947 41.698 -0.751 RESID 42 (L): H 7.213 7.213 8.387 -1.174 RESID 43 (K): N 119.793 119.793 119.139 0.654 RESID 43 (K): HA 4.282 4.282 4.079 0.203 RESID 43 (K): CA 59.570 59.570 59.809 -0.239 RESID 43 (K): CB 32.537 32.537 32.345 0.192 RESID 43 (K): H 7.664 7.664 7.504 0.160 RESID 44 (V): N 121.147 121.147 121.461 -0.314 RESID 44 (V): HA 3.937 3.937 4.007 -0.070 RESID 44 (V): CA 66.818 66.818 66.808 0.010 RESID 44 (V): CB 31.559 31.559 31.303 0.256 RESID 44 (V): H 8.278 8.278 8.420 -0.142 RESID 45 (I): N 119.222 119.222 120.488 -1.266 RESID 45 (I): HA 3.405 3.405 3.748 -0.343 RESID 45 (I): CA 66.061 66.061 63.930 2.131 RESID 45 (I): CB 38.239 38.239 35.956 2.283 RESID 45 (I): H 8.127 8.127 8.508 -0.381 RESID 46 (A): N 121.011 121.011 122.692 -1.681 RESID 46 (A): HA 4.232 4.232 4.171 0.061 RESID 46 (A): CA 54.960 54.960 55.022 -0.062 RESID 46 (A): CB 18.340 18.340 18.569 -0.229 RESID 46 (A): H 7.811 7.811 7.759 0.052 RESID 47 (W): N 121.158 121.158 121.029 0.129 RESID 47 (W): HA 4.235 4.235 4.506 -0.271 RESID 47 (W): CA 61.834 61.834 59.150 2.684 RESID 47 (W): CB 28.220 28.220 29.662 -1.442 RESID 47 (W): H 8.094 8.094 8.460 -0.366 RESID 48 (L): N 118.890 118.890 121.595 -2.705 RESID 48 (L): HA 3.573 3.573 3.286 0.287 RESID 48 (L): CA 58.192 58.192 58.475 -0.283 RESID 48 (L): CB 42.254 42.254 41.508 0.746 RESID 48 (L): H 8.704 8.704 8.770 -0.066 RESID 49 (E): N 118.917 118.917 118.944 -0.027 RESID 49 (E): HA 4.046 4.046 4.078 -0.032 RESID 49 (E): CA 59.708 59.708 59.297 0.411 RESID 49 (E): CB 29.616 29.616 29.351 0.265 RESID 49 (E): H 7.808 7.808 7.896 -0.088 RESID 50 (D): N 119.614 119.614 119.672 -0.058 RESID 50 (D): HA 4.240 4.240 4.471 -0.231 RESID 50 (D): CA 57.009 57.009 56.325 0.684 RESID 50 (D): CB 42.377 42.377 40.929 1.448 RESID 50 (D): H 7.677 7.677 7.543 0.134 RESID 51 (R): N 116.918 116.918 118.540 -1.622 RESID 51 (R): HA 3.725 3.725 4.034 -0.309 RESID 51 (R): CA 56.288 56.288 58.753 -2.465 RESID 51 (R): CB 29.284 29.284 30.435 -1.151 RESID 51 (R): H 8.876 8.876 7.975 0.901 RESID 52 (F): N 112.278 112.278 114.999 -2.721 RESID 52 (F): HA 4.657 4.657 4.735 -0.078 RESID 52 (F): CA 57.050 57.050 58.258 -1.208 RESID 52 (F): CB 40.752 40.752 39.861 0.891 RESID 52 (F): H 7.330 7.330 7.719 -0.389 RESID 53 (G): N 109.717 109.717 109.418 0.299 RESID 53 (G): CA 46.646 46.646 45.781 0.865 RESID 53 (G): H 7.411 7.411 8.386 -0.975 RESID 54 (I): N 119.148 119.148 115.250 3.898 RESID 54 (I): HA 3.943 3.943 4.536 -0.593 RESID 54 (I): CA 60.600 60.600 59.193 1.407 RESID 54 (I): CB 39.509 39.509 40.273 -0.764 RESID 54 (I): H 6.901 6.901 7.430 -0.529 RESID 55 (A): N 129.774 129.774 126.380 3.394 RESID 55 (A): HA 4.402 4.402 4.254 0.148 RESID 55 (A): CA 51.648 51.648 52.469 -0.821 RESID 55 (A): H 8.538 8.538 8.419 0.119 RESID 56 (A): N 126.034 126.034 123.705 2.329 RESID 56 (A): HA 4.273 4.273 4.127 0.146 RESID 56 (A): CA 53.612 53.612 53.301 0.311 RESID 56 (A): CB 19.122 19.122 18.849 0.273 RESID 56 (A): H 8.620 8.620 8.575 0.045 RESID 57 (D): N 115.649 115.649 116.402 -0.753 RESID 57 (D): HA 4.476 4.476 4.484 -0.008 RESID 57 (D): CA 55.170 55.170 54.773 0.397 RESID 57 (D): H 8.321 8.321 8.620 -0.299 RESID 58 (D): N 118.298 118.298 116.680 1.618 RESID 58 (D): HA 4.668 4.668 4.575 0.093 RESID 58 (D): CA 54.802 54.802 52.944 1.858 RESID 58 (D): H 7.971 7.971 8.096 -0.125 RESID 59 (V): N 118.443 118.443 120.155 -1.712 RESID 59 (V): HA 4.209 4.209 3.802 0.407 RESID 59 (V): CA 62.070 62.070 63.993 -1.923 RESID 59 (V): CB 33.330 33.330 32.183 1.147 RESID 59 (V): H 7.700 7.700 8.071 -0.371 RESID 60 (E): N 122.777 122.777 119.420 3.357 RESID 60 (E): HA 4.283 4.283 4.459 -0.176 RESID 60 (E): CA 56.318 56.318 55.657 0.661 RESID 60 (E): CB 29.877 29.877 30.546 -0.669 RESID 60 (E): H 8.416 8.416 7.876 0.540 RESID 61 (L): N 124.910 124.910 123.746 1.164 RESID 61 (L): HA 4.357 4.357 4.733 -0.376 RESID 61 (L): CA 55.162 55.162 54.437 0.725 RESID 61 (L): CB 41.845 41.845 43.174 -1.329 RESID 61 (L): H 8.249 8.249 8.489 -0.240 RESID 62 (S): N 118.228 118.228 117.921 0.307 RESID 62 (S): HA 4.816 4.816 4.919 -0.103 RESID 62 (S): CB 63.963 63.963 65.052 -1.089 RESID 62 (S): H 8.025 8.025 8.213 -0.188 RESID 63 (P): HA 4.254 4.254 4.452 -0.198 RESID 63 (P): CA 64.894 64.894 65.061 -0.167 RESID 64 (E): N 116.457 116.457 119.063 -2.606 RESID 64 (E): HA 3.867 3.867 4.064 -0.197 RESID 64 (E): CA 58.746 58.746 58.992 -0.246 RESID 64 (E): CB 28.707 28.707 29.197 -0.490 RESID 64 (E): H 8.310 8.310 8.163 0.147 RESID 65 (H): N 114.998 114.998 119.274 -4.276 RESID 65 (H): HA 4.297 4.297 4.185 0.112 RESID 65 (H): CA 57.365 57.365 58.100 -0.735 RESID 65 (H): CB 29.607 29.607 29.698 -0.091 RESID 65 (H): H 7.324 7.324 7.723 -0.399 RESID 66 (F): N 115.965 115.965 114.993 0.972 RESID 66 (F): HA 4.782 4.782 4.561 0.221 RESID 66 (F): CA 55.666 55.666 57.831 -2.165 RESID 66 (F): CB 38.984 38.984 38.916 0.068 RESID 66 (F): H 7.245 7.245 7.590 -0.345 RESID 67 (R): N 112.179 112.179 119.127 -6.948 RESID 67 (R): HA 4.084 4.084 4.079 0.005 RESID 67 (R): CA 58.291 58.291 57.891 0.400 RESID 67 (R): CB 31.637 31.637 30.614 1.023 RESID 67 (R): H 6.632 6.632 7.529 -0.897 RESID 68 (S): N 109.181 109.181 109.643 -0.462 RESID 68 (S): HA 4.985 4.985 4.709 0.276 RESID 68 (S): CA 55.664 55.664 56.905 -1.241 RESID 68 (S): CB 67.608 67.608 66.051 1.557 RESID 68 (S): H 8.139 8.139 7.268 0.871 RESID 69 (I): N 122.526 122.526 122.683 -0.157 RESID 69 (I): HA 3.682 3.682 3.771 -0.089 RESID 69 (I): CA 66.738 66.738 64.873 1.865 RESID 69 (I): CB 36.988 36.988 37.851 -0.863 RESID 69 (I): H 9.770 9.770 8.974 0.796 RESID 70 (R): N 118.671 118.671 118.837 -0.166 RESID 70 (R): HA 3.968 3.968 3.923 0.045 RESID 70 (R): CA 60.329 60.329 59.742 0.587 RESID 70 (R): CB 30.300 30.300 29.683 0.617 RESID 70 (R): H 8.860 8.860 8.513 0.347 RESID 71 (S): N 117.722 117.722 115.473 2.249 RESID 71 (S): HA 4.346 4.346 4.160 0.186 RESID 71 (S): CB 62.962 62.962 62.852 0.110 RESID 71 (S): H 8.534 8.534 7.644 0.890 RESID 72 (I): N 127.380 127.380 122.953 4.427 RESID 72 (I): HA 3.925 3.925 3.529 0.396 RESID 72 (I): CA 66.745 66.745 64.912 1.833 RESID 72 (I): CB 37.361 37.361 37.519 -0.158 RESID 72 (I): H 8.789 8.789 7.102 1.687 RESID 73 (D): N 121.443 121.443 120.984 0.459 RESID 73 (D): HA 4.012 4.012 4.219 -0.207 RESID 73 (D): CA 59.100 59.100 57.450 1.650 RESID 73 (D): CB 43.680 43.680 40.519 3.161 RESID 73 (D): H 8.699 8.699 8.137 0.562 RESID 74 (A): N 118.799 118.799 121.731 -2.932 RESID 74 (A): HA 4.039 4.039 4.074 -0.035 RESID 74 (A): CA 55.235 55.235 55.075 0.160 RESID 74 (A): CB 17.949 17.949 18.256 -0.307 RESID 74 (A): H 8.042 8.042 7.662 0.380 RESID 75 (F): N 121.125 121.125 119.631 1.494 RESID 75 (F): HA 4.045 4.045 4.143 -0.098 RESID 75 (F): CA 60.951 60.951 61.708 -0.757 RESID 75 (F): CB 38.871 38.871 39.512 -0.641 RESID 75 (F): H 8.369 8.369 7.675 0.694 RESID 76 (V): N 120.715 120.715 119.218 1.497 RESID 76 (V): HA 2.950 2.950 3.600 -0.650 RESID 76 (V): CA 66.829 66.829 66.905 -0.076 RESID 76 (V): CB 31.227 31.227 31.265 -0.038 RESID 76 (V): H 8.555 8.555 8.547 0.008 RESID 77 (V): N 121.286 121.286 119.462 1.824 RESID 77 (V): HA 3.493 3.493 3.618 -0.125 RESID 77 (V): CA 66.778 66.778 65.823 0.955 RESID 77 (V): CB 31.866 31.866 31.345 0.521 RESID 77 (V): H 8.770 8.770 8.300 0.470 RESID 78 (G): N 106.349 106.349 106.024 0.325 RESID 78 (G): CA 46.632 46.632 46.577 0.055 RESID 78 (G): H 7.976 7.976 7.979 -0.003 RESID 79 (A): N 120.998 120.998 122.005 -1.007 RESID 79 (A): HA 4.207 4.207 4.499 -0.292 RESID 79 (A): CA 52.796 52.796 52.879 -0.083 RESID 79 (A): CB 19.266 19.266 20.517 -1.251 RESID 79 (A): H 7.647 7.647 7.211 0.436 RESID 80 (T): N 107.402 107.402 113.321 -5.919 RESID 80 (T): HA 4.454 4.454 4.395 0.059 RESID 80 (T): CA 61.337 61.337 62.365 -1.028 RESID 80 (T): CB 70.703 70.703 71.019 -0.316 RESID 80 (T): H 7.469 7.469 7.948 -0.479 RESID 81 (T): N 119.746 119.746 118.031 1.715 RESID 81 (T): HA 4.668 4.668 4.596 0.072 RESID 81 (T): CA 60.448 60.448 57.886 2.562 RESID 81 (T): CB 70.062 70.062 69.055 1.007 RESID 81 (T): H 7.684 7.684 7.952 -0.268 RESID 82 (P): HA 4.699 4.699 4.682 0.017 RESID 82 (P): CA 61.610 61.610 60.745 0.866 RESID 82 (P): CB 31.004 31.004 31.439 -0.435 RESID 83 (P): HA 4.473 4.473 4.399 0.074 RESID 83 (P): CA 62.811 62.811 62.406 0.405 RESID 83 (P): CB 32.081 32.081 32.543 -0.462 RESID 84 (V): N 120.611 120.611 122.752 -2.141 RESID 84 (V): HA 4.047 4.047 4.278 -0.231 RESID 84 (V): CA 62.313 62.313 60.985 1.328 RESID 84 (V): CB 32.872 32.872 34.678 -1.806 RESID 84 (V): H 8.240 8.240 8.165 0.075 RESID 85 (E): N 125.076 125.076 124.536 0.540 RESID 85 (E): H 8.434 8.434 8.787 -0.353 RESID 86 (A): N 126.280 126.280 118.408 7.872 RESID 86 (A): CA 52.288 52.288 51.093 1.195 RESID 86 (A): H 8.340 8.340 7.537 0.803 RESID 87 (K): N 121.709 121.709 122.033 -0.324 RESID 87 (K): CB 33.204 33.204 32.250 0.954 RESID 87 (K): H 8.334 8.334 9.482 -1.148 RESID 88 (L): N 125.379 125.379 117.629 7.750 RESID 88 (L): HA 0.000 0.000 4.034 -4.034 RESID 88 (L): H 8.435 8.435 7.843 0.592 N HA C CA CB H RESID 3 (H): 6.065 0.413 ----- -0.408 1.344 2.041 RESID 4 (A): -1.680 -0.070 ----- 1.650 -0.297 -0.528 RESID 5 (S): -1.935 0.122 ----- -0.099 -0.214 0.416 RESID 6 (V): 0.682 0.277 ----- -0.145 1.554 0.302 RESID 7 (I): 0.247 0.610 ----- -0.837 1.450 0.879 RESID 8 (A): -0.528 -0.074 ----- 0.495 0.598 0.885 RESID 9 (Q): -4.423 -0.180 ----- 0.037 -1.054 -0.285 RESID 10 (F): -1.139 -0.175 ----- -0.883 -0.459 -1.661 RESID 11 (V): -0.947 -0.637 ----- 0.802 0.103 -0.201 RESID 12 (V): -3.087 0.742 ----- 0.110 0.624 -0.502 RESID 13 (E): -2.318 -0.083 ----- -0.159 0.413 -0.863 RESID 14 (E): -6.423 -0.385 ----- -1.841 -0.878 -0.108 RESID 15 (F): -0.383 0.151 ----- 2.495 2.594 0.357 RESID 16 (L): -0.148 0.598 ----- -0.744 3.201 0.686 RESID 17 (P): ----- -0.108 ----- 2.180 ----- ----- RESID 18 (D): -1.541 0.113 ----- ----- 0.378 -0.058 RESID 19 (V): 3.393 0.023 ----- 0.794 -0.481 0.491 RESID 20 (A): -0.924 0.070 ----- 0.035 -0.893 0.345 RESID 21 (P): ----- -0.008 ----- 0.478 -0.357 ----- RESID 22 (A): -1.360 -0.039 ----- -0.384 0.324 0.123 RESID 23 (D): -1.422 -0.111 ----- 0.330 -0.042 -0.331 RESID 24 (V): 0.499 -0.301 ----- 1.109 -1.651 -0.386 RESID 25 (D): 2.088 -0.032 ----- 0.056 ----- -0.322 RESID 26 (V): 1.179 0.256 ----- 0.648 -0.661 0.619 RESID 27 (D): -1.310 0.463 ----- -0.138 2.105 0.667 RESID 28 (L): 2.496 -0.385 ----- 0.969 0.016 -0.087 RESID 29 (D): 0.358 0.090 ----- ----- ----- 0.137 RESID 30 (L): 4.487 -0.325 ----- 0.578 0.684 1.051 RESID 31 (V): -0.029 0.661 ----- -1.200 1.106 0.336 RESID 32 (D): 5.222 0.016 ----- 0.279 0.178 1.395 RESID 33 (N): -6.778 0.181 ----- 1.295 1.218 -0.468 RESID 34 (G): -3.219 ----- ----- -0.402 ----- -1.126 RESID 35 (V): -2.774 0.103 ----- 0.286 0.365 0.299 RESID 36 (I): -2.230 -0.083 ----- -1.736 1.755 -1.102 RESID 37 (D): 6.114 0.755 ----- -5.265 1.239 -0.443 RESID 38 (S): -0.725 -0.368 ----- 1.976 ----- ----- RESID 39 (L): -0.918 0.185 ----- -1.054 -0.680 -0.741 RESID 40 (G): 5.721 ----- ----- 1.173 ----- 1.186 RESID 41 (L): -1.028 -0.276 ----- 0.592 -0.440 0.324 RESID 42 (L): -3.275 0.106 ----- -0.555 -0.751 -1.174 RESID 43 (K): 0.654 0.203 ----- -0.239 0.192 0.160 RESID 44 (V): -0.314 -0.070 ----- 0.010 0.256 -0.142 RESID 45 (I): -1.266 -0.343 ----- 2.131 2.283 -0.381 RESID 46 (A): -1.681 0.061 ----- -0.062 -0.229 0.052 RESID 47 (W): 0.129 -0.271 ----- 2.684 -1.442 -0.366 RESID 48 (L): -2.705 0.287 ----- -0.283 0.746 -0.066 RESID 49 (E): -0.027 -0.032 ----- 0.411 0.265 -0.088 RESID 50 (D): -0.058 -0.231 ----- 0.684 1.448 0.134 RESID 51 (R): -1.622 -0.309 ----- -2.465 -1.151 0.901 RESID 52 (F): -2.721 -0.078 ----- -1.208 0.891 -0.389 RESID 53 (G): 0.299 ----- ----- 0.865 ----- -0.975 RESID 54 (I): 3.898 -0.593 ----- 1.407 -0.764 -0.529 RESID 55 (A): 3.394 0.148 ----- -0.821 ----- 0.119 RESID 56 (A): 2.329 0.146 ----- 0.311 0.273 0.045 RESID 57 (D): -0.753 -0.008 ----- 0.397 ----- -0.299 RESID 58 (D): 1.618 0.093 ----- 1.858 ----- -0.125 RESID 59 (V): -1.712 0.407 ----- -1.923 1.147 -0.371 RESID 60 (E): 3.357 -0.176 ----- 0.661 -0.669 0.540 RESID 61 (L): 1.164 -0.376 ----- 0.725 -1.329 -0.240 RESID 62 (S): 0.307 -0.103 ----- ----- -1.089 -0.188 RESID 63 (P): ----- -0.198 ----- -0.167 ----- ----- RESID 64 (E): -2.606 -0.197 ----- -0.246 -0.490 0.147 RESID 65 (H): -4.276 0.112 ----- -0.735 -0.091 -0.399 RESID 66 (F): 0.972 0.221 ----- -2.165 0.068 -0.345 RESID 67 (R): -6.948 0.005 ----- 0.400 1.023 -0.897 RESID 68 (S): -0.462 0.276 ----- -1.241 1.557 0.871 RESID 69 (I): -0.157 -0.089 ----- 1.865 -0.863 0.796 RESID 70 (R): -0.166 0.045 ----- 0.587 0.617 0.347 RESID 71 (S): 2.249 0.186 ----- ----- 0.110 0.890 RESID 72 (I): 4.427 0.396 ----- 1.833 -0.158 1.687 RESID 73 (D): 0.459 -0.207 ----- 1.650 3.161 0.562 RESID 74 (A): -2.932 -0.035 ----- 0.160 -0.307 0.380 RESID 75 (F): 1.494 -0.098 ----- -0.757 -0.641 0.694 RESID 76 (V): 1.497 -0.650 ----- -0.076 -0.038 0.008 RESID 77 (V): 1.824 -0.125 ----- 0.955 0.521 0.470 RESID 78 (G): 0.325 ----- ----- 0.055 ----- -0.003 RESID 79 (A): -1.007 -0.292 ----- -0.083 -1.251 0.436 RESID 80 (T): -5.919 0.059 ----- -1.028 -0.316 -0.479 RESID 81 (T): 1.715 0.072 ----- 2.562 1.007 -0.268 RESID 82 (P): ----- 0.017 ----- 0.866 -0.435 ----- RESID 83 (P): ----- 0.074 ----- 0.405 -0.462 ----- RESID 84 (V): -2.141 -0.231 ----- 1.328 -1.806 0.075 RESID 85 (E): 0.540 ----- ----- ----- ----- -0.353 RESID 86 (A): 7.872 ----- ----- 1.195 ----- 0.803 RESID 87 (K): -0.324 ----- ----- ----- 0.954 -1.148 RESID 88 (L): 7.750 -4.034 ----- ----- ----- 0.592 DATA CS_STAT_INFO N RMS: 2.974 ppm Count: 82 Average Difference: -0.005 +/- 2.993 ppm DATA CS_STAT_INFO HA RMS: 0.534 ppm Count: 80 Average Difference: 0.042 +/- 0.536 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 80 Average Difference: -0.189 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 72 Average Difference: -0.231 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 81 Average Difference: -0.074 +/- 0.674 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 119.823 3.948 RESID 2 (Q): HA 4.130 4.130 3.922 0.208 RESID 2 (Q): CA 57.549 57.549 57.963 -0.414 RESID 2 (Q): CB 30.162 30.162 28.511 1.651 RESID 2 (Q): H 9.634 9.634 8.543 1.091 RESID 3 (H): N 119.013 119.013 112.615 6.398 RESID 3 (H): HA 5.184 5.184 4.908 0.276 RESID 3 (H): CA 55.003 55.003 54.559 0.444 RESID 3 (H): CB 31.088 31.088 29.391 1.697 RESID 3 (H): H 9.946 9.946 8.098 1.848 RESID 4 (A): N 122.550 122.550 123.745 -1.195 RESID 4 (A): HA 3.891 3.891 4.111 -0.220 RESID 4 (A): CA 56.560 56.560 55.092 1.468 RESID 4 (A): CB 18.792 18.792 18.415 0.377 RESID 4 (A): H 7.524 7.524 7.120 0.404 RESID 5 (S): N 112.310 112.310 113.796 -1.486 RESID 5 (S): HA 4.295 4.295 4.168 0.127 RESID 5 (S): CA 62.089 62.089 61.683 0.406 RESID 5 (S): CB 62.421 62.421 62.861 -0.440 RESID 5 (S): H 8.772 8.772 8.462 0.310 RESID 6 (V): N 122.625 122.625 121.368 1.257 RESID 6 (V): HA 4.111 4.111 3.837 0.274 RESID 6 (V): CA 65.708 65.708 65.789 -0.081 RESID 6 (V): CB 32.740 32.740 31.642 1.098 RESID 6 (V): H 7.657 7.657 7.479 0.178 RESID 7 (I): N 121.536 121.536 120.894 0.642 RESID 7 (I): HA 4.226 4.226 3.638 0.588 RESID 7 (I): CA 65.293 65.293 66.129 -0.836 RESID 7 (I): CB 38.631 38.631 37.290 1.341 RESID 7 (I): H 8.526 8.526 7.705 0.821 RESID 8 (A): N 121.229 121.229 121.380 -0.151 RESID 8 (A): HA 3.896 3.896 4.014 -0.118 RESID 8 (A): CA 56.242 56.242 55.482 0.760 RESID 8 (A): CB 18.731 18.731 18.049 0.682 RESID 8 (A): H 8.946 8.946 8.565 0.381 RESID 9 (Q): N 114.998 114.998 119.445 -4.447 RESID 9 (Q): HA 3.873 3.873 4.070 -0.197 RESID 9 (Q): CA 58.959 58.959 59.100 -0.141 RESID 9 (Q): CB 27.813 27.813 28.868 -1.055 RESID 9 (Q): H 7.731 7.731 8.320 -0.589 RESID 10 (F): N 120.075 120.075 121.469 -1.394 RESID 10 (F): HA 4.078 4.078 4.150 -0.072 RESID 10 (F): CA 60.853 60.853 61.684 -0.831 RESID 10 (F): CB 38.823 38.823 39.359 -0.536 RESID 10 (F): H 7.299 7.299 8.873 -1.574 RESID 11 (V): N 117.458 117.458 118.911 -1.453 RESID 11 (V): HA 3.307 3.307 3.829 -0.522 RESID 11 (V): CA 66.444 66.444 66.414 0.030 RESID 11 (V): CB 31.688 31.688 32.245 -0.557 RESID 11 (V): H 8.363 8.363 8.372 -0.009 RESID 12 (V): N 117.722 117.722 119.854 -2.132 RESID 12 (V): HA 3.747 3.747 3.751 -0.004 RESID 12 (V): CA 65.919 65.919 66.031 -0.112 RESID 12 (V): CB 31.267 31.267 31.214 0.053 RESID 12 (V): H 8.289 8.289 8.343 -0.054 RESID 13 (E): N 117.827 117.827 119.520 -1.693 RESID 13 (E): HA 3.742 3.742 3.941 -0.199 RESID 13 (E): CA 59.193 59.193 59.020 0.173 RESID 13 (E): CB 29.494 29.494 29.350 0.144 RESID 13 (E): H 7.758 7.758 8.021 -0.263 RESID 14 (E): N 113.425 113.425 117.385 -3.960 RESID 14 (E): HA 3.772 3.772 3.782 -0.010 RESID 14 (E): CA 56.607 56.607 58.098 -1.491 RESID 14 (E): CB 29.499 29.499 29.480 0.020 RESID 14 (E): H 7.604 7.604 7.675 -0.071 RESID 15 (F): N 114.097 114.097 115.581 -1.484 RESID 15 (F): HA 4.941 4.941 4.579 0.362 RESID 15 (F): CA 57.993 57.993 59.258 -1.264 RESID 15 (F): CB 41.992 41.992 40.587 1.405 RESID 15 (F): H 7.916 7.916 7.311 0.605 RESID 16 (L): N 121.405 121.405 120.388 1.017 RESID 16 (L): HA 4.967 4.967 4.794 0.173 RESID 16 (L): CA 52.317 52.317 52.368 -0.051 RESID 16 (L): CB 44.735 44.735 43.581 1.154 RESID 16 (L): H 8.046 8.046 8.140 -0.094 RESID 17 (P): HA 4.374 4.374 4.554 -0.180 RESID 17 (P): CA 64.665 64.665 63.352 1.313 RESID 18 (D): N 116.413 116.413 117.746 -1.333 RESID 18 (D): HA 4.584 4.584 4.482 0.102 RESID 18 (D): CB 40.590 40.590 40.094 0.496 RESID 18 (D): H 8.415 8.415 8.581 -0.166 RESID 19 (V): N 122.077 122.077 119.915 2.162 RESID 19 (V): HA 4.113 4.113 4.200 -0.087 RESID 19 (V): CA 61.347 61.347 60.687 0.660 RESID 19 (V): CB 33.387 33.387 34.680 -1.293 RESID 19 (V): H 7.771 7.771 7.138 0.633 RESID 20 (A): N 129.197 129.197 129.503 -0.306 RESID 20 (A): HA 4.588 4.588 4.424 0.164 RESID 20 (A): CA 50.228 50.228 50.937 -0.709 RESID 20 (A): CB 17.423 17.423 17.932 -0.509 RESID 20 (A): H 8.765 8.765 8.440 0.325 RESID 21 (P): HA 4.074 4.074 4.239 -0.165 RESID 21 (P): CA 66.141 66.141 65.099 1.042 RESID 21 (P): CB 31.338 31.338 31.928 -0.590 RESID 22 (A): N 115.949 115.949 118.642 -2.693 RESID 22 (A): HA 4.117 4.117 4.170 -0.053 RESID 22 (A): CA 53.783 53.783 54.077 -0.294 RESID 22 (A): CB 18.752 18.752 18.105 0.647 RESID 22 (A): H 8.074 8.074 7.979 0.095 RESID 23 (D): N 115.451 115.451 117.531 -2.080 RESID 23 (D): HA 4.652 4.652 4.627 0.025 RESID 23 (D): CA 54.444 54.444 53.712 0.732 RESID 23 (D): CB 41.140 41.140 41.209 -0.069 RESID 23 (D): H 8.023 8.023 7.713 0.310 RESID 24 (V): N 121.382 121.382 121.113 0.269 RESID 24 (V): HA 3.828 3.828 3.917 -0.089 RESID 24 (V): CA 62.311 62.311 63.444 -1.133 RESID 24 (V): CB 31.864 31.864 32.169 -0.305 RESID 24 (V): H 7.072 7.072 7.410 -0.338 RESID 25 (D): N 129.258 129.258 127.178 2.080 RESID 25 (D): HA 4.572 4.572 4.533 0.039 RESID 25 (D): CA 54.470 54.470 54.071 0.399 RESID 25 (D): H 8.499 8.499 8.694 -0.195 RESID 26 (V): N 121.736 121.736 123.599 -1.863 RESID 26 (V): HA 4.108 4.108 3.919 0.189 RESID 26 (V): CA 64.476 64.476 63.786 0.690 RESID 26 (V): CB 31.217 31.217 31.728 -0.511 RESID 26 (V): H 8.566 8.566 8.231 0.335 RESID 27 (D): N 116.233 116.233 118.385 -2.152 RESID 27 (D): HA 5.154 5.154 4.712 0.442 RESID 27 (D): CA 54.123 54.123 54.047 0.076 RESID 27 (D): CB 42.592 42.592 41.495 1.097 RESID 27 (D): H 8.638 8.638 7.766 0.872 RESID 28 (L): N 125.046 125.046 122.496 2.550 RESID 28 (L): HA 4.026 4.026 4.484 -0.458 RESID 28 (L): CA 55.867 55.867 54.623 1.244 RESID 28 (L): CB 43.408 43.408 44.133 -0.725 RESID 28 (L): H 7.389 7.389 7.694 -0.305 RESID 29 (D): N 125.807 125.807 124.888 0.919 RESID 29 (D): HA 4.831 4.831 4.675 0.156 RESID 29 (D): H 8.731 8.731 8.633 0.098 RESID 30 (L): N 130.007 130.007 122.073 7.934 RESID 30 (L): HA 3.898 3.898 4.356 -0.458 RESID 30 (L): CA 56.419 56.419 56.500 -0.081 RESID 30 (L): CB 42.123 42.123 41.665 0.458 RESID 30 (L): H 9.744 9.744 8.386 1.358 RESID 31 (V): N 121.093 121.093 122.623 -1.530 RESID 31 (V): HA 4.226 4.226 3.653 0.573 RESID 31 (V): CA 64.391 64.391 65.804 -1.413 RESID 31 (V): CB 32.181 32.181 31.188 0.993 RESID 31 (V): H 8.166 8.166 7.760 0.406 RESID 32 (D): N 124.657 124.657 119.832 4.825 RESID 32 (D): HA 4.364 4.364 4.371 -0.007 RESID 32 (D): CA 57.119 57.119 57.017 0.103 RESID 32 (D): CB 40.760 40.760 40.116 0.644 RESID 32 (D): H 9.365 9.365 8.005 1.360 RESID 33 (N): N 111.260 111.260 117.786 -6.526 RESID 33 (N): HA 4.740 4.740 4.628 0.112 RESID 33 (N): CA 53.812 53.812 52.744 1.068 RESID 33 (N): CB 39.106 39.106 37.832 1.274 RESID 33 (N): H 7.423 7.423 8.025 -0.602 RESID 34 (G): N 106.935 106.935 109.327 -2.392 RESID 34 (G): CA 46.624 46.624 47.033 -0.409 RESID 34 (G): H 7.648 7.648 8.567 -0.919 RESID 35 (V): N 120.307 120.307 122.897 -2.590 RESID 35 (V): HA 3.780 3.780 3.529 0.251 RESID 35 (V): CA 65.025 65.025 65.836 -0.811 RESID 35 (V): CB 31.789 31.789 31.748 0.041 RESID 35 (V): H 7.838 7.838 7.357 0.481 RESID 36 (I): N 116.154 116.154 119.573 -3.419 RESID 36 (I): HA 3.759 3.759 3.851 -0.092 RESID 36 (I): CA 60.576 60.576 63.529 -2.953 RESID 36 (I): CB 39.225 39.225 37.843 1.382 RESID 36 (I): H 7.337 7.337 8.575 -1.238 RESID 37 (D): N 126.730 126.730 120.519 6.211 RESID 37 (D): HA 4.729 4.729 3.581 1.148 RESID 37 (D): CA 51.637 51.637 56.733 -5.096 RESID 37 (D): CB 41.251 41.251 40.129 1.123 RESID 37 (D): H 7.921 7.921 8.302 -0.381 RESID 38 (S): N 113.176 113.176 114.047 -0.871 RESID 38 (S): HA 4.122 4.122 4.551 -0.429 RESID 38 (S): CA 61.062 61.062 59.656 1.406 RESID 39 (L): N 122.521 122.521 123.618 -1.097 RESID 39 (L): HA 4.273 4.273 4.122 0.151 RESID 39 (L): CA 57.370 57.370 58.381 -1.011 RESID 39 (L): CB 41.259 41.259 41.997 -0.738 RESID 39 (L): H 7.675 7.675 7.793 -0.118 RESID 40 (G): N 111.971 111.971 106.351 5.620 RESID 40 (G): CA 48.120 48.120 47.070 1.050 RESID 40 (G): H 8.776 8.776 7.681 1.095 RESID 41 (L): N 122.579 122.579 123.786 -1.207 RESID 41 (L): HA 3.845 3.845 4.169 -0.324 RESID 41 (L): CA 58.265 58.265 57.860 0.405 RESID 41 (L): CB 41.579 41.579 42.038 -0.459 RESID 41 (L): H 8.551 8.551 8.481 0.070 RESID 42 (L): N 116.126 116.126 119.807 -3.681 RESID 42 (L): HA 4.009 4.009 3.992 0.017 RESID 42 (L): CA 58.101 58.101 58.716 -0.615 RESID 42 (L): CB 40.947 40.947 41.797 -0.850 RESID 42 (L): H 7.213 7.213 8.286 -1.073 RESID 43 (K): N 119.793 119.793 119.411 0.382 RESID 43 (K): HA 4.282 4.282 4.067 0.215 RESID 43 (K): CA 59.570 59.570 60.057 -0.487 RESID 43 (K): CB 32.537 32.537 32.405 0.132 RESID 43 (K): H 7.664 7.664 7.483 0.181 RESID 44 (V): N 121.147 121.147 121.019 0.128 RESID 44 (V): HA 3.937 3.937 4.118 -0.181 RESID 44 (V): CA 66.818 66.818 67.076 -0.258 RESID 44 (V): CB 31.559 31.559 31.681 -0.122 RESID 44 (V): H 8.278 8.278 8.645 -0.367 RESID 45 (I): N 119.222 119.222 121.122 -1.900 RESID 45 (I): HA 3.405 3.405 3.742 -0.337 RESID 45 (I): CA 66.061 66.061 64.454 1.607 RESID 45 (I): CB 38.239 38.239 37.256 0.983 RESID 45 (I): H 8.127 8.127 8.624 -0.497 RESID 46 (A): N 121.011 121.011 123.043 -2.032 RESID 46 (A): HA 4.232 4.232 4.162 0.070 RESID 46 (A): CA 54.960 54.960 55.095 -0.135 RESID 46 (A): CB 18.340 18.340 18.545 -0.205 RESID 46 (A): H 7.811 7.811 8.086 -0.275 RESID 47 (W): N 121.158 121.158 121.078 0.080 RESID 47 (W): HA 4.235 4.235 4.416 -0.181 RESID 47 (W): CA 61.834 61.834 60.661 1.173 RESID 47 (W): CB 28.220 28.220 29.852 -1.632 RESID 47 (W): H 8.094 8.094 8.421 -0.327 RESID 48 (L): N 118.890 118.890 121.567 -2.677 RESID 48 (L): HA 3.573 3.573 3.009 0.564 RESID 48 (L): CA 58.192 58.192 58.631 -0.439 RESID 48 (L): CB 42.254 42.254 41.682 0.572 RESID 48 (L): H 8.704 8.704 9.074 -0.370 RESID 49 (E): N 118.917 118.917 119.326 -0.409 RESID 49 (E): HA 4.046 4.046 4.110 -0.064 RESID 49 (E): CA 59.708 59.708 59.293 0.415 RESID 49 (E): CB 29.616 29.616 29.510 0.106 RESID 49 (E): H 7.808 7.808 8.291 -0.483 RESID 50 (D): N 119.614 119.614 118.627 0.987 RESID 50 (D): HA 4.240 4.240 4.397 -0.157 RESID 50 (D): CA 57.009 57.009 56.340 0.669 RESID 50 (D): CB 42.377 42.377 40.971 1.405 RESID 50 (D): H 7.677 7.677 7.634 0.043 RESID 51 (R): N 116.918 116.918 117.827 -0.909 RESID 51 (R): HA 3.725 3.725 4.000 -0.275 RESID 51 (R): CA 56.288 56.288 57.998 -1.710 RESID 51 (R): CB 29.284 29.284 30.645 -1.361 RESID 51 (R): H 8.876 8.876 7.572 1.304 RESID 52 (F): N 112.278 112.278 114.731 -2.453 RESID 52 (F): HA 4.657 4.657 4.538 0.119 RESID 52 (F): CA 57.050 57.050 58.414 -1.364 RESID 52 (F): CB 40.752 40.752 39.494 1.258 RESID 52 (F): H 7.330 7.330 7.937 -0.607 RESID 53 (G): N 109.717 109.717 108.737 0.980 RESID 53 (G): CA 46.646 46.646 45.572 1.075 RESID 53 (G): H 7.411 7.411 7.891 -0.480 RESID 54 (I): N 119.148 119.148 120.971 -1.823 RESID 54 (I): HA 3.943 3.943 4.141 -0.198 RESID 54 (I): CA 60.600 60.600 60.312 0.288 RESID 54 (I): CB 39.509 39.509 39.182 0.327 RESID 54 (I): H 6.901 6.901 7.211 -0.310 RESID 55 (A): N 129.774 129.774 128.906 0.868 RESID 55 (A): HA 4.402 4.402 4.244 0.158 RESID 55 (A): CA 51.648 51.648 52.812 -1.164 RESID 55 (A): H 8.538 8.538 8.422 0.116 RESID 56 (A): N 126.034 126.034 123.366 2.668 RESID 56 (A): HA 4.273 4.273 4.130 0.143 RESID 56 (A): CA 53.612 53.612 53.316 0.297 RESID 56 (A): CB 19.122 19.122 19.036 0.086 RESID 56 (A): H 8.620 8.620 8.429 0.191 RESID 57 (D): N 115.649 115.649 115.010 0.639 RESID 57 (D): HA 4.476 4.476 4.461 0.015 RESID 57 (D): CA 55.170 55.170 54.853 0.317 RESID 57 (D): H 8.321 8.321 8.342 -0.021 RESID 58 (D): N 118.298 118.298 116.966 1.332 RESID 58 (D): HA 4.668 4.668 4.618 0.050 RESID 58 (D): CA 54.802 54.802 53.426 1.375 RESID 58 (D): H 7.971 7.971 8.470 -0.499 RESID 59 (V): N 118.443 118.443 119.276 -0.833 RESID 59 (V): HA 4.209 4.209 3.847 0.362 RESID 59 (V): CA 62.070 62.070 63.927 -1.857 RESID 59 (V): CB 33.330 33.330 32.077 1.253 RESID 59 (V): H 7.700 7.700 7.802 -0.102 RESID 60 (E): N 122.777 122.777 119.520 3.257 RESID 60 (E): HA 4.283 4.283 4.479 -0.196 RESID 60 (E): CA 56.318 56.318 55.901 0.417 RESID 60 (E): CB 29.877 29.877 30.466 -0.589 RESID 60 (E): H 8.416 8.416 8.210 0.206 RESID 61 (L): N 124.910 124.910 123.096 1.814 RESID 61 (L): HA 4.357 4.357 4.688 -0.331 RESID 61 (L): CA 55.162 55.162 54.961 0.201 RESID 61 (L): CB 41.845 41.845 43.964 -2.119 RESID 61 (L): H 8.249 8.249 8.368 -0.119 RESID 62 (S): N 118.228 118.228 116.900 1.328 RESID 62 (S): HA 4.816 4.816 4.986 -0.170 RESID 62 (S): CB 63.963 63.963 65.269 -1.306 RESID 62 (S): H 8.025 8.025 8.315 -0.290 RESID 63 (P): HA 4.254 4.254 4.677 -0.423 RESID 63 (P): CA 64.894 64.894 64.917 -0.023 RESID 64 (E): N 116.457 116.457 118.418 -1.961 RESID 64 (E): HA 3.867 3.867 4.116 -0.249 RESID 64 (E): CA 58.746 58.746 59.372 -0.626 RESID 64 (E): CB 28.707 28.707 29.004 -0.297 RESID 64 (E): H 8.310 8.310 8.986 -0.676 RESID 65 (H): N 114.998 114.998 118.898 -3.900 RESID 65 (H): HA 4.297 4.297 4.264 0.033 RESID 65 (H): CA 57.365 57.365 57.861 -0.496 RESID 65 (H): CB 29.607 29.607 29.713 -0.106 RESID 65 (H): H 7.324 7.324 7.683 -0.359 RESID 66 (F): N 115.965 115.965 115.102 0.863 RESID 66 (F): HA 4.782 4.782 4.481 0.301 RESID 66 (F): CA 55.666 55.666 58.314 -2.648 RESID 66 (F): CB 38.984 38.984 38.518 0.466 RESID 66 (F): H 7.245 7.245 7.451 -0.206 RESID 67 (R): N 112.179 112.179 117.858 -5.679 RESID 67 (R): HA 4.084 4.084 4.029 0.055 RESID 67 (R): CA 58.291 58.291 57.983 0.309 RESID 67 (R): CB 31.637 31.637 30.889 0.748 RESID 67 (R): H 6.632 6.632 7.491 -0.859 RESID 68 (S): N 109.181 109.181 109.548 -0.367 RESID 68 (S): HA 4.985 4.985 4.665 0.320 RESID 68 (S): CA 55.664 55.664 56.524 -0.860 RESID 68 (S): CB 67.608 67.608 65.824 1.784 RESID 68 (S): H 8.139 8.139 7.373 0.766 RESID 69 (I): N 122.526 122.526 123.107 -0.581 RESID 69 (I): HA 3.682 3.682 3.769 -0.087 RESID 69 (I): CA 66.738 66.738 64.492 2.246 RESID 69 (I): CB 36.988 36.988 37.938 -0.950 RESID 69 (I): H 9.770 9.770 8.779 0.991 RESID 70 (R): N 118.671 118.671 119.105 -0.434 RESID 70 (R): HA 3.968 3.968 4.149 -0.181 RESID 70 (R): CA 60.329 60.329 59.601 0.728 RESID 70 (R): CB 30.300 30.300 29.565 0.735 RESID 70 (R): H 8.860 8.860 8.265 0.595 RESID 71 (S): N 117.722 117.722 115.047 2.675 RESID 71 (S): HA 4.346 4.346 4.189 0.157 RESID 71 (S): CB 62.962 62.962 62.752 0.210 RESID 71 (S): H 8.534 8.534 7.571 0.963 RESID 72 (I): N 127.380 127.380 121.376 6.004 RESID 72 (I): HA 3.925 3.925 3.667 0.258 RESID 72 (I): CA 66.745 66.745 65.123 1.622 RESID 72 (I): CB 37.361 37.361 37.574 -0.213 RESID 72 (I): H 8.789 8.789 7.149 1.640 RESID 73 (D): N 121.443 121.443 121.125 0.318 RESID 73 (D): HA 4.012 4.012 4.307 -0.295 RESID 73 (D): CA 59.100 59.100 57.845 1.255 RESID 73 (D): CB 43.680 43.680 39.868 3.812 RESID 73 (D): H 8.699 8.699 8.348 0.351 RESID 74 (A): N 118.799 118.799 122.335 -3.536 RESID 74 (A): HA 4.039 4.039 4.129 -0.090 RESID 74 (A): CA 55.235 55.235 55.117 0.118 RESID 74 (A): CB 17.949 17.949 18.375 -0.426 RESID 74 (A): H 8.042 8.042 7.901 0.141 RESID 75 (F): N 121.125 121.125 119.624 1.501 RESID 75 (F): HA 4.045 4.045 4.156 -0.111 RESID 75 (F): CA 60.951 60.951 61.688 -0.737 RESID 75 (F): CB 38.871 38.871 39.500 -0.629 RESID 75 (F): H 8.369 8.369 7.734 0.635 RESID 76 (V): N 120.715 120.715 118.930 1.785 RESID 76 (V): HA 2.950 2.950 3.577 -0.627 RESID 76 (V): CA 66.829 66.829 67.018 -0.189 RESID 76 (V): CB 31.227 31.227 31.502 -0.275 RESID 76 (V): H 8.555 8.555 8.706 -0.151 RESID 77 (V): N 121.286 121.286 119.327 1.959 RESID 77 (V): HA 3.493 3.493 3.991 -0.498 RESID 77 (V): CA 66.778 66.778 65.804 0.974 RESID 77 (V): CB 31.866 31.866 31.345 0.521 RESID 77 (V): H 8.770 8.770 8.566 0.204 RESID 78 (G): N 106.349 106.349 105.490 0.859 RESID 78 (G): CA 46.632 46.632 46.414 0.218 RESID 78 (G): H 7.976 7.976 8.031 -0.055 RESID 79 (A): N 120.998 120.998 121.843 -0.845 RESID 79 (A): HA 4.207 4.207 4.518 -0.311 RESID 79 (A): CA 52.796 52.796 52.479 0.317 RESID 79 (A): CB 19.266 19.266 20.316 -1.050 RESID 79 (A): H 7.647 7.647 7.173 0.474 RESID 80 (T): N 107.402 107.402 114.864 -7.462 RESID 80 (T): HA 4.454 4.454 4.426 0.029 RESID 80 (T): CA 61.337 61.337 61.654 -0.316 RESID 80 (T): CB 70.703 70.703 71.192 -0.489 RESID 80 (T): H 7.469 7.469 8.230 -0.761 RESID 81 (T): N 119.746 119.746 120.614 -0.868 RESID 81 (T): HA 4.668 4.668 4.520 0.148 RESID 81 (T): CA 60.448 60.448 57.904 2.544 RESID 81 (T): CB 70.062 70.062 69.144 0.918 RESID 81 (T): H 7.684 7.684 8.189 -0.505 RESID 82 (P): HA 4.699 4.699 4.494 0.205 RESID 82 (P): CA 61.610 61.610 61.746 -0.136 RESID 82 (P): CB 31.004 31.004 30.622 0.382 RESID 83 (P): HA 4.473 4.473 4.436 0.037 RESID 83 (P): CA 62.811 62.811 63.157 -0.346 RESID 83 (P): CB 32.081 32.081 32.133 -0.052 RESID 84 (V): N 120.611 120.611 123.421 -2.810 RESID 84 (V): HA 4.047 4.047 4.584 -0.537 RESID 84 (V): CA 62.313 62.313 61.914 0.399 RESID 84 (V): CB 32.872 32.872 32.938 -0.066 RESID 84 (V): H 8.240 8.240 8.367 -0.127 RESID 85 (E): N 125.076 125.076 125.379 -0.303 RESID 85 (E): H 8.434 8.434 8.545 -0.111 RESID 86 (A): N 126.280 126.280 124.208 2.072 RESID 86 (A): CA 52.288 52.288 51.340 0.948 RESID 86 (A): H 8.340 8.340 8.777 -0.437 RESID 87 (K): N 121.709 121.709 124.061 -2.352 RESID 87 (K): CB 33.204 33.204 32.425 0.779 RESID 87 (K): H 8.334 8.334 8.682 -0.348 RESID 88 (L): N 125.379 125.379 118.917 6.462 RESID 88 (L): HA 0.000 0.000 4.123 -4.123 RESID 88 (L): H 8.435 8.435 7.813 0.622 N HA C CA CB H RESID 3 (H): 6.398 0.276 ----- 0.444 1.697 1.848 RESID 4 (A): -1.195 -0.220 ----- 1.468 0.377 0.404 RESID 5 (S): -1.486 0.127 ----- 0.406 -0.440 0.310 RESID 6 (V): 1.257 0.274 ----- -0.081 1.098 0.178 RESID 7 (I): 0.642 0.588 ----- -0.836 1.341 0.821 RESID 8 (A): -0.151 -0.118 ----- 0.760 0.682 0.381 RESID 9 (Q): -4.447 -0.197 ----- -0.141 -1.055 -0.589 RESID 10 (F): -1.394 -0.072 ----- -0.831 -0.536 -1.574 RESID 11 (V): -1.453 -0.522 ----- 0.030 -0.557 -0.009 RESID 12 (V): -2.132 -0.004 ----- -0.112 0.053 -0.054 RESID 13 (E): -1.693 -0.199 ----- 0.173 0.144 -0.263 RESID 14 (E): -3.960 -0.010 ----- -1.491 0.020 -0.071 RESID 15 (F): -1.484 0.362 ----- -1.264 1.405 0.605 RESID 16 (L): 1.017 0.173 ----- -0.051 1.154 -0.094 RESID 17 (P): ----- -0.180 ----- 1.313 ----- ----- RESID 18 (D): -1.333 0.102 ----- ----- 0.496 -0.166 RESID 19 (V): 2.162 -0.087 ----- 0.660 -1.293 0.633 RESID 20 (A): -0.306 0.164 ----- -0.709 -0.509 0.325 RESID 21 (P): ----- -0.165 ----- 1.042 -0.590 ----- RESID 22 (A): -2.693 -0.053 ----- -0.294 0.647 0.095 RESID 23 (D): -2.080 0.025 ----- 0.732 -0.069 0.310 RESID 24 (V): 0.269 -0.089 ----- -1.133 -0.305 -0.338 RESID 25 (D): 2.080 0.039 ----- 0.399 ----- -0.195 RESID 26 (V): -1.863 0.189 ----- 0.690 -0.511 0.335 RESID 27 (D): -2.152 0.442 ----- 0.076 1.097 0.872 RESID 28 (L): 2.550 -0.458 ----- 1.244 -0.725 -0.305 RESID 29 (D): 0.919 0.156 ----- ----- ----- 0.098 RESID 30 (L): 7.934 -0.458 ----- -0.081 0.458 1.358 RESID 31 (V): -1.530 0.573 ----- -1.413 0.993 0.406 RESID 32 (D): 4.825 -0.007 ----- 0.103 0.644 1.360 RESID 33 (N): -6.526 0.112 ----- 1.068 1.274 -0.602 RESID 34 (G): -2.392 ----- ----- -0.409 ----- -0.919 RESID 35 (V): -2.590 0.251 ----- -0.811 0.041 0.481 RESID 36 (I): -3.419 -0.092 ----- -2.953 1.382 -1.238 RESID 37 (D): 6.211 1.148 ----- -5.096 1.123 -0.381 RESID 38 (S): -0.871 -0.429 ----- 1.406 ----- ----- RESID 39 (L): -1.097 0.151 ----- -1.011 -0.738 -0.118 RESID 40 (G): 5.620 ----- ----- 1.050 ----- 1.095 RESID 41 (L): -1.207 -0.324 ----- 0.405 -0.459 0.070 RESID 42 (L): -3.681 0.017 ----- -0.615 -0.850 -1.073 RESID 43 (K): 0.382 0.215 ----- -0.487 0.132 0.181 RESID 44 (V): 0.128 -0.181 ----- -0.258 -0.122 -0.367 RESID 45 (I): -1.900 -0.337 ----- 1.607 0.983 -0.497 RESID 46 (A): -2.032 0.070 ----- -0.135 -0.205 -0.275 RESID 47 (W): 0.080 -0.181 ----- 1.173 -1.632 -0.327 RESID 48 (L): -2.677 0.564 ----- -0.439 0.572 -0.370 RESID 49 (E): -0.409 -0.064 ----- 0.415 0.106 -0.483 RESID 50 (D): 0.987 -0.157 ----- 0.669 1.405 0.043 RESID 51 (R): -0.909 -0.275 ----- -1.710 -1.361 1.304 RESID 52 (F): -2.453 0.119 ----- -1.364 1.258 -0.607 RESID 53 (G): 0.980 ----- ----- 1.075 ----- -0.480 RESID 54 (I): -1.823 -0.198 ----- 0.288 0.327 -0.310 RESID 55 (A): 0.868 0.158 ----- -1.164 ----- 0.116 RESID 56 (A): 2.668 0.143 ----- 0.297 0.086 0.191 RESID 57 (D): 0.639 0.015 ----- 0.317 ----- -0.021 RESID 58 (D): 1.332 0.050 ----- 1.375 ----- -0.499 RESID 59 (V): -0.833 0.362 ----- -1.857 1.253 -0.102 RESID 60 (E): 3.257 -0.196 ----- 0.417 -0.589 0.206 RESID 61 (L): 1.814 -0.331 ----- 0.201 -2.119 -0.119 RESID 62 (S): 1.328 -0.170 ----- ----- -1.306 -0.290 RESID 63 (P): ----- -0.423 ----- -0.023 ----- ----- RESID 64 (E): -1.961 -0.249 ----- -0.626 -0.297 -0.676 RESID 65 (H): -3.900 0.033 ----- -0.496 -0.106 -0.359 RESID 66 (F): 0.863 0.301 ----- -2.648 0.466 -0.206 RESID 67 (R): -5.679 0.055 ----- 0.309 0.748 -0.859 RESID 68 (S): -0.367 0.320 ----- -0.860 1.784 0.766 RESID 69 (I): -0.581 -0.087 ----- 2.246 -0.950 0.991 RESID 70 (R): -0.434 -0.181 ----- 0.728 0.735 0.595 RESID 71 (S): 2.675 0.157 ----- ----- 0.210 0.963 RESID 72 (I): 6.004 0.258 ----- 1.622 -0.213 1.640 RESID 73 (D): 0.318 -0.295 ----- 1.255 3.812 0.351 RESID 74 (A): -3.536 -0.090 ----- 0.118 -0.426 0.141 RESID 75 (F): 1.501 -0.111 ----- -0.737 -0.629 0.635 RESID 76 (V): 1.785 -0.627 ----- -0.189 -0.275 -0.151 RESID 77 (V): 1.959 -0.498 ----- 0.974 0.521 0.204 RESID 78 (G): 0.859 ----- ----- 0.218 ----- -0.055 RESID 79 (A): -0.845 -0.311 ----- 0.317 -1.050 0.474 RESID 80 (T): -7.462 0.029 ----- -0.316 -0.489 -0.761 RESID 81 (T): -0.868 0.148 ----- 2.544 0.918 -0.505 RESID 82 (P): ----- 0.205 ----- -0.136 0.382 ----- RESID 83 (P): ----- 0.037 ----- -0.346 -0.052 ----- RESID 84 (V): -2.810 -0.537 ----- 0.399 -0.066 -0.127 RESID 85 (E): -0.303 ----- ----- ----- ----- -0.111 RESID 86 (A): 2.072 ----- ----- 0.948 ----- -0.437 RESID 87 (K): -2.352 ----- ----- ----- 0.779 -0.348 RESID 88 (L): 6.462 -4.123 ----- ----- ----- 0.622 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 82 Average Difference: 0.152 +/- 2.897 ppm DATA CS_STAT_INFO HA RMS: 0.545 ppm Count: 80 Average Difference: 0.059 +/- 0.546 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 80 Average Difference: 0.007 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 0.979 ppm Count: 72 Average Difference: -0.191 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 81 Average Difference: -0.064 +/- 0.641 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 123.029 0.742 RESID 2 (Q): HA 4.130 4.130 4.362 -0.232 RESID 2 (Q): CA 57.549 57.549 55.210 2.339 RESID 2 (Q): CB 30.162 30.162 29.680 0.482 RESID 2 (Q): H 9.634 9.634 8.613 1.021 RESID 3 (H): N 119.013 119.013 117.280 1.733 RESID 3 (H): HA 5.184 5.184 4.176 1.008 RESID 3 (H): CA 55.003 55.003 56.625 -1.622 RESID 3 (H): CB 31.088 31.088 27.336 3.752 RESID 3 (H): H 9.946 9.946 8.568 1.378 RESID 4 (A): N 122.550 122.550 121.038 1.512 RESID 4 (A): HA 3.891 3.891 3.985 -0.094 RESID 4 (A): CA 56.560 56.560 54.891 1.669 RESID 4 (A): CB 18.792 18.792 19.073 -0.281 RESID 4 (A): H 7.524 7.524 8.110 -0.586 RESID 5 (S): N 112.310 112.310 111.963 0.347 RESID 5 (S): HA 4.295 4.295 4.144 0.151 RESID 5 (S): CA 62.089 62.089 61.044 1.045 RESID 5 (S): CB 62.421 62.421 62.286 0.135 RESID 5 (S): H 8.772 8.772 8.149 0.623 RESID 6 (V): N 122.625 122.625 122.281 0.344 RESID 6 (V): HA 4.111 4.111 3.809 0.302 RESID 6 (V): CA 65.708 65.708 65.939 -0.231 RESID 6 (V): CB 32.740 32.740 31.294 1.446 RESID 6 (V): H 7.657 7.657 7.408 0.249 RESID 7 (I): N 121.536 121.536 120.644 0.892 RESID 7 (I): HA 4.226 4.226 3.694 0.532 RESID 7 (I): CA 65.293 65.293 65.991 -0.698 RESID 7 (I): CB 38.631 38.631 37.152 1.479 RESID 7 (I): H 8.526 8.526 7.441 1.085 RESID 8 (A): N 121.229 121.229 122.115 -0.886 RESID 8 (A): HA 3.896 3.896 4.006 -0.110 RESID 8 (A): CA 56.242 56.242 55.678 0.564 RESID 8 (A): CB 18.731 18.731 18.332 0.399 RESID 8 (A): H 8.946 8.946 7.865 1.081 RESID 9 (Q): N 114.998 114.998 119.307 -4.309 RESID 9 (Q): HA 3.873 3.873 4.081 -0.208 RESID 9 (Q): CA 58.959 58.959 58.171 0.788 RESID 9 (Q): CB 27.813 27.813 28.178 -0.365 RESID 9 (Q): H 7.731 7.731 7.997 -0.266 RESID 10 (F): N 120.075 120.075 122.060 -1.985 RESID 10 (F): HA 4.078 4.078 4.321 -0.243 RESID 10 (F): CA 60.853 60.853 61.388 -0.535 RESID 10 (F): CB 38.823 38.823 39.413 -0.590 RESID 10 (F): H 7.299 7.299 8.773 -1.474 RESID 11 (V): N 117.458 117.458 119.422 -1.964 RESID 11 (V): HA 3.307 3.307 3.732 -0.425 RESID 11 (V): CA 66.444 66.444 67.253 -0.809 RESID 11 (V): CB 31.688 31.688 32.093 -0.404 RESID 11 (V): H 8.363 8.363 8.686 -0.323 RESID 12 (V): N 117.722 117.722 119.857 -2.135 RESID 12 (V): HA 3.747 3.747 2.797 0.950 RESID 12 (V): CA 65.919 65.919 66.230 -0.311 RESID 12 (V): CB 31.267 31.267 31.096 0.171 RESID 12 (V): H 8.289 8.289 8.379 -0.090 RESID 13 (E): N 117.827 117.827 119.880 -2.053 RESID 13 (E): HA 3.742 3.742 3.817 -0.075 RESID 13 (E): CA 59.193 59.193 59.299 -0.106 RESID 13 (E): CB 29.494 29.494 29.225 0.269 RESID 13 (E): H 7.758 7.758 8.267 -0.509 RESID 14 (E): N 113.425 113.425 119.723 -6.298 RESID 14 (E): HA 3.772 3.772 4.153 -0.381 RESID 14 (E): CA 56.607 56.607 58.458 -1.851 RESID 14 (E): CB 29.499 29.499 30.340 -0.841 RESID 14 (E): H 7.604 7.604 7.670 -0.066 RESID 15 (F): N 114.097 114.097 114.547 -0.450 RESID 15 (F): HA 4.941 4.941 4.797 0.144 RESID 15 (F): CA 57.993 57.993 55.457 2.536 RESID 15 (F): CB 41.992 41.992 39.297 2.696 RESID 15 (F): H 7.916 7.916 7.459 0.457 RESID 16 (L): N 121.405 121.405 121.537 -0.132 RESID 16 (L): HA 4.967 4.967 4.409 0.558 RESID 16 (L): CA 52.317 52.317 53.030 -0.713 RESID 16 (L): CB 44.735 44.735 41.569 3.166 RESID 16 (L): H 8.046 8.046 7.354 0.692 RESID 17 (P): HA 4.374 4.374 4.488 -0.114 RESID 17 (P): CA 64.665 64.665 62.483 2.182 RESID 18 (D): N 116.413 116.413 117.689 -1.276 RESID 18 (D): HA 4.584 4.584 4.471 0.113 RESID 18 (D): CB 40.590 40.590 40.256 0.334 RESID 18 (D): H 8.415 8.415 8.460 -0.045 RESID 19 (V): N 122.077 122.077 119.036 3.041 RESID 19 (V): HA 4.113 4.113 4.112 0.001 RESID 19 (V): CA 61.347 61.347 60.864 0.483 RESID 19 (V): CB 33.387 33.387 34.347 -0.960 RESID 19 (V): H 7.771 7.771 7.340 0.431 RESID 20 (A): N 129.197 129.197 130.198 -1.001 RESID 20 (A): HA 4.588 4.588 4.485 0.103 RESID 20 (A): CA 50.228 50.228 50.172 0.056 RESID 20 (A): CB 17.423 17.423 18.329 -0.906 RESID 20 (A): H 8.765 8.765 8.211 0.554 RESID 21 (P): HA 4.074 4.074 4.051 0.023 RESID 21 (P): CA 66.141 66.141 65.676 0.465 RESID 21 (P): CB 31.338 31.338 31.582 -0.244 RESID 22 (A): N 115.949 115.949 117.494 -1.545 RESID 22 (A): HA 4.117 4.117 4.096 0.021 RESID 22 (A): CA 53.783 53.783 53.964 -0.181 RESID 22 (A): CB 18.752 18.752 18.282 0.470 RESID 22 (A): H 8.074 8.074 8.322 -0.248 RESID 23 (D): N 115.451 115.451 116.971 -1.520 RESID 23 (D): HA 4.652 4.652 4.749 -0.097 RESID 23 (D): CA 54.444 54.444 53.856 0.588 RESID 23 (D): CB 41.140 41.140 41.276 -0.137 RESID 23 (D): H 8.023 8.023 8.318 -0.295 RESID 24 (V): N 121.382 121.382 120.864 0.518 RESID 24 (V): HA 3.828 3.828 4.138 -0.310 RESID 24 (V): CA 62.311 62.311 60.440 1.871 RESID 24 (V): CB 31.864 31.864 33.476 -1.612 RESID 24 (V): H 7.072 7.072 7.396 -0.324 RESID 25 (D): N 129.258 129.258 127.259 1.999 RESID 25 (D): HA 4.572 4.572 4.637 -0.065 RESID 25 (D): CA 54.470 54.470 54.537 -0.067 RESID 25 (D): H 8.499 8.499 8.817 -0.318 RESID 26 (V): N 121.736 121.736 118.965 2.771 RESID 26 (V): HA 4.108 4.108 3.851 0.257 RESID 26 (V): CA 64.476 64.476 63.743 0.733 RESID 26 (V): CB 31.217 31.217 31.901 -0.683 RESID 26 (V): H 8.566 8.566 7.831 0.735 RESID 27 (D): N 116.233 116.233 118.286 -2.053 RESID 27 (D): HA 5.154 5.154 4.713 0.441 RESID 27 (D): CA 54.123 54.123 54.236 -0.113 RESID 27 (D): CB 42.592 42.592 40.466 2.126 RESID 27 (D): H 8.638 8.638 7.977 0.661 RESID 28 (L): N 125.046 125.046 122.983 2.063 RESID 28 (L): HA 4.026 4.026 4.443 -0.417 RESID 28 (L): CA 55.867 55.867 55.016 0.851 RESID 28 (L): CB 43.408 43.408 43.415 -0.007 RESID 28 (L): H 7.389 7.389 7.486 -0.097 RESID 29 (D): N 125.807 125.807 126.527 -0.720 RESID 29 (D): HA 4.831 4.831 4.786 0.045 RESID 29 (D): H 8.731 8.731 8.657 0.074 RESID 30 (L): N 130.007 130.007 121.431 8.576 RESID 30 (L): HA 3.898 3.898 4.382 -0.484 RESID 30 (L): CA 56.419 56.419 56.280 0.139 RESID 30 (L): CB 42.123 42.123 41.521 0.602 RESID 30 (L): H 9.744 9.744 8.375 1.369 RESID 31 (V): N 121.093 121.093 122.290 -1.197 RESID 31 (V): HA 4.226 4.226 3.631 0.595 RESID 31 (V): CA 64.391 64.391 66.070 -1.679 RESID 31 (V): CB 32.181 32.181 31.240 0.941 RESID 31 (V): H 8.166 8.166 7.761 0.405 RESID 32 (D): N 124.657 124.657 119.628 5.029 RESID 32 (D): HA 4.364 4.364 4.380 -0.016 RESID 32 (D): CA 57.119 57.119 56.760 0.359 RESID 32 (D): CB 40.760 40.760 40.659 0.101 RESID 32 (D): H 9.365 9.365 7.983 1.382 RESID 33 (N): N 111.260 111.260 117.559 -6.299 RESID 33 (N): HA 4.740 4.740 4.633 0.107 RESID 33 (N): CA 53.812 53.812 52.859 0.953 RESID 33 (N): CB 39.106 39.106 37.997 1.109 RESID 33 (N): H 7.423 7.423 7.867 -0.444 RESID 34 (G): N 106.935 106.935 109.567 -2.632 RESID 34 (G): CA 46.624 46.624 47.076 -0.452 RESID 34 (G): H 7.648 7.648 8.518 -0.870 RESID 35 (V): N 120.307 120.307 122.715 -2.408 RESID 35 (V): HA 3.780 3.780 3.628 0.152 RESID 35 (V): CA 65.025 65.025 64.894 0.131 RESID 35 (V): CB 31.789 31.789 31.966 -0.177 RESID 35 (V): H 7.838 7.838 7.434 0.404 RESID 36 (I): N 116.154 116.154 119.153 -2.999 RESID 36 (I): HA 3.759 3.759 3.666 0.093 RESID 36 (I): CA 60.576 60.576 63.522 -2.946 RESID 36 (I): CB 39.225 39.225 37.603 1.622 RESID 36 (I): H 7.337 7.337 8.485 -1.148 RESID 37 (D): N 126.730 126.730 120.468 6.262 RESID 37 (D): HA 4.729 4.729 3.778 0.951 RESID 37 (D): CA 51.637 51.637 56.787 -5.150 RESID 37 (D): CB 41.251 41.251 40.238 1.013 RESID 37 (D): H 7.921 7.921 8.388 -0.467 RESID 38 (S): N 113.176 113.176 114.098 -0.922 RESID 38 (S): HA 4.122 4.122 4.511 -0.389 RESID 38 (S): CA 61.062 61.062 59.611 1.451 RESID 39 (L): N 122.521 122.521 123.600 -1.079 RESID 39 (L): HA 4.273 4.273 4.094 0.179 RESID 39 (L): CA 57.370 57.370 58.267 -0.898 RESID 39 (L): CB 41.259 41.259 41.953 -0.694 RESID 39 (L): H 7.675 7.675 7.719 -0.044 RESID 40 (G): N 111.971 111.971 106.319 5.652 RESID 40 (G): CA 48.120 48.120 47.000 1.120 RESID 40 (G): H 8.776 8.776 7.592 1.184 RESID 41 (L): N 122.579 122.579 124.041 -1.462 RESID 41 (L): HA 3.845 3.845 4.052 -0.207 RESID 41 (L): CA 58.265 58.265 57.976 0.289 RESID 41 (L): CB 41.579 41.579 41.890 -0.311 RESID 41 (L): H 8.551 8.551 8.531 0.020 RESID 42 (L): N 116.126 116.126 119.470 -3.344 RESID 42 (L): HA 4.009 4.009 3.907 0.102 RESID 42 (L): CA 58.101 58.101 58.601 -0.500 RESID 42 (L): CB 40.947 40.947 41.674 -0.727 RESID 42 (L): H 7.213 7.213 8.092 -0.879 RESID 43 (K): N 119.793 119.793 119.290 0.503 RESID 43 (K): HA 4.282 4.282 4.044 0.238 RESID 43 (K): CA 59.570 59.570 60.015 -0.445 RESID 43 (K): CB 32.537 32.537 32.434 0.103 RESID 43 (K): H 7.664 7.664 7.495 0.170 RESID 44 (V): N 121.147 121.147 120.860 0.287 RESID 44 (V): HA 3.937 3.937 4.014 -0.077 RESID 44 (V): CA 66.818 66.818 66.726 0.092 RESID 44 (V): CB 31.559 31.559 31.585 -0.026 RESID 44 (V): H 8.278 8.278 8.483 -0.205 RESID 45 (I): N 119.222 119.222 121.007 -1.785 RESID 45 (I): HA 3.405 3.405 3.683 -0.278 RESID 45 (I): CA 66.061 66.061 64.018 2.043 RESID 45 (I): CB 38.239 38.239 37.133 1.106 RESID 45 (I): H 8.127 8.127 8.566 -0.439 RESID 46 (A): N 121.011 121.011 122.623 -1.612 RESID 46 (A): HA 4.232 4.232 4.040 0.192 RESID 46 (A): CA 54.960 54.960 55.375 -0.415 RESID 46 (A): CB 18.340 18.340 18.498 -0.158 RESID 46 (A): H 7.811 7.811 7.923 -0.112 RESID 47 (W): N 121.158 121.158 121.058 0.100 RESID 47 (W): HA 4.235 4.235 4.509 -0.274 RESID 47 (W): CA 61.834 61.834 59.363 2.471 RESID 47 (W): CB 28.220 28.220 29.587 -1.367 RESID 47 (W): H 8.094 8.094 8.014 0.080 RESID 48 (L): N 118.890 118.890 121.316 -2.426 RESID 48 (L): HA 3.573 3.573 3.235 0.338 RESID 48 (L): CA 58.192 58.192 58.519 -0.327 RESID 48 (L): CB 42.254 42.254 41.609 0.645 RESID 48 (L): H 8.704 8.704 8.767 -0.063 RESID 49 (E): N 118.917 118.917 117.442 1.475 RESID 49 (E): HA 4.046 4.046 4.027 0.019 RESID 49 (E): CA 59.708 59.708 59.416 0.292 RESID 49 (E): CB 29.616 29.616 28.950 0.666 RESID 49 (E): H 7.808 7.808 7.944 -0.136 RESID 50 (D): N 119.614 119.614 119.739 -0.125 RESID 50 (D): HA 4.240 4.240 4.482 -0.242 RESID 50 (D): CA 57.009 57.009 56.056 0.953 RESID 50 (D): CB 42.377 42.377 41.047 1.330 RESID 50 (D): H 7.677 7.677 7.579 0.098 RESID 51 (R): N 116.918 116.918 117.726 -0.808 RESID 51 (R): HA 3.725 3.725 4.024 -0.299 RESID 51 (R): CA 56.288 56.288 58.313 -2.025 RESID 51 (R): CB 29.284 29.284 30.415 -1.131 RESID 51 (R): H 8.876 8.876 7.990 0.886 RESID 52 (F): N 112.278 112.278 114.295 -2.017 RESID 52 (F): HA 4.657 4.657 4.602 0.055 RESID 52 (F): CA 57.050 57.050 58.343 -1.293 RESID 52 (F): CB 40.752 40.752 39.631 1.121 RESID 52 (F): H 7.330 7.330 7.688 -0.358 RESID 53 (G): N 109.717 109.717 109.019 0.698 RESID 53 (G): CA 46.646 46.646 45.724 0.922 RESID 53 (G): H 7.411 7.411 7.923 -0.512 RESID 54 (I): N 119.148 119.148 120.013 -0.865 RESID 54 (I): HA 3.943 3.943 4.171 -0.228 RESID 54 (I): CA 60.600 60.600 60.225 0.375 RESID 54 (I): CB 39.509 39.509 39.512 -0.003 RESID 54 (I): H 6.901 6.901 7.969 -1.068 RESID 55 (A): N 129.774 129.774 127.595 2.179 RESID 55 (A): HA 4.402 4.402 4.327 0.075 RESID 55 (A): CA 51.648 51.648 52.323 -0.675 RESID 55 (A): H 8.538 8.538 8.320 0.218 RESID 56 (A): N 126.034 126.034 126.100 -0.066 RESID 56 (A): HA 4.273 4.273 4.158 0.115 RESID 56 (A): CA 53.612 53.612 54.442 -0.830 RESID 56 (A): CB 19.122 19.122 18.500 0.622 RESID 56 (A): H 8.620 8.620 8.795 -0.175 RESID 57 (D): N 115.649 115.649 115.509 0.140 RESID 57 (D): HA 4.476 4.476 4.573 -0.097 RESID 57 (D): CA 55.170 55.170 54.172 0.998 RESID 57 (D): H 8.321 8.321 8.385 -0.064 RESID 58 (D): N 118.298 118.298 120.077 -1.779 RESID 58 (D): HA 4.668 4.668 4.445 0.223 RESID 58 (D): CA 54.802 54.802 56.120 -1.317 RESID 58 (D): H 7.971 7.971 7.766 0.205 RESID 59 (V): N 118.443 118.443 113.444 4.999 RESID 59 (V): HA 4.209 4.209 4.386 -0.177 RESID 59 (V): CA 62.070 62.070 60.012 2.058 RESID 59 (V): CB 33.330 33.330 34.599 -1.269 RESID 59 (V): H 7.700 7.700 7.386 0.314 RESID 60 (E): N 122.777 122.777 122.095 0.682 RESID 60 (E): HA 4.283 4.283 4.574 -0.291 RESID 60 (E): CA 56.318 56.318 55.479 0.839 RESID 60 (E): CB 29.877 29.877 30.960 -1.083 RESID 60 (E): H 8.416 8.416 8.293 0.123 RESID 61 (L): N 124.910 124.910 124.819 0.091 RESID 61 (L): HA 4.357 4.357 4.505 -0.148 RESID 61 (L): CA 55.162 55.162 54.206 0.955 RESID 61 (L): CB 41.845 41.845 43.179 -1.334 RESID 61 (L): H 8.249 8.249 8.480 -0.231 RESID 62 (S): N 118.228 118.228 118.908 -0.680 RESID 62 (S): HA 4.816 4.816 4.959 -0.143 RESID 62 (S): CB 63.963 63.963 64.540 -0.577 RESID 62 (S): H 8.025 8.025 7.970 0.055 RESID 63 (P): HA 4.254 4.254 4.535 -0.281 RESID 63 (P): CA 64.894 64.894 65.370 -0.476 RESID 64 (E): N 116.457 116.457 117.781 -1.324 RESID 64 (E): HA 3.867 3.867 4.153 -0.286 RESID 64 (E): CA 58.746 58.746 59.215 -0.469 RESID 64 (E): CB 28.707 28.707 29.002 -0.295 RESID 64 (E): H 8.310 8.310 9.066 -0.756 RESID 65 (H): N 114.998 114.998 119.103 -4.105 RESID 65 (H): HA 4.297 4.297 4.263 0.034 RESID 65 (H): CA 57.365 57.365 58.486 -1.121 RESID 65 (H): CB 29.607 29.607 29.564 0.043 RESID 65 (H): H 7.324 7.324 7.661 -0.337 RESID 66 (F): N 115.965 115.965 114.839 1.126 RESID 66 (F): HA 4.782 4.782 4.688 0.094 RESID 66 (F): CA 55.666 55.666 58.237 -2.571 RESID 66 (F): CB 38.984 38.984 38.547 0.438 RESID 66 (F): H 7.245 7.245 7.516 -0.271 RESID 67 (R): N 112.179 112.179 118.386 -6.207 RESID 67 (R): HA 4.084 4.084 4.032 0.052 RESID 67 (R): CA 58.291 58.291 58.340 -0.049 RESID 67 (R): CB 31.637 31.637 31.021 0.615 RESID 67 (R): H 6.632 6.632 7.611 -0.979 RESID 68 (S): N 109.181 109.181 108.185 0.996 RESID 68 (S): HA 4.985 4.985 4.733 0.252 RESID 68 (S): CA 55.664 55.664 56.731 -1.067 RESID 68 (S): CB 67.608 67.608 66.420 1.188 RESID 68 (S): H 8.139 8.139 7.399 0.740 RESID 69 (I): N 122.526 122.526 122.635 -0.109 RESID 69 (I): HA 3.682 3.682 3.856 -0.174 RESID 69 (I): CA 66.738 66.738 65.203 1.535 RESID 69 (I): CB 36.988 36.988 37.864 -0.875 RESID 69 (I): H 9.770 9.770 9.074 0.696 RESID 70 (R): N 118.671 118.671 119.146 -0.475 RESID 70 (R): HA 3.968 3.968 4.174 -0.206 RESID 70 (R): CA 60.329 60.329 59.493 0.835 RESID 70 (R): CB 30.300 30.300 29.686 0.614 RESID 70 (R): H 8.860 8.860 8.452 0.408 RESID 71 (S): N 117.722 117.722 115.023 2.699 RESID 71 (S): HA 4.346 4.346 4.154 0.192 RESID 71 (S): CB 62.962 62.962 62.636 0.326 RESID 71 (S): H 8.534 8.534 7.626 0.908 RESID 72 (I): N 127.380 127.380 121.683 5.697 RESID 72 (I): HA 3.925 3.925 3.541 0.384 RESID 72 (I): CA 66.745 66.745 65.315 1.430 RESID 72 (I): CB 37.361 37.361 37.603 -0.242 RESID 72 (I): H 8.789 8.789 7.361 1.429 RESID 73 (D): N 121.443 121.443 120.552 0.891 RESID 73 (D): HA 4.012 4.012 4.263 -0.251 RESID 73 (D): CA 59.100 59.100 57.662 1.438 RESID 73 (D): CB 43.680 43.680 39.840 3.840 RESID 73 (D): H 8.699 8.699 8.072 0.627 RESID 74 (A): N 118.799 118.799 122.271 -3.472 RESID 74 (A): HA 4.039 4.039 3.988 0.051 RESID 74 (A): CA 55.235 55.235 54.918 0.317 RESID 74 (A): CB 17.949 17.949 18.079 -0.130 RESID 74 (A): H 8.042 8.042 7.499 0.543 RESID 75 (F): N 121.125 121.125 117.943 3.182 RESID 75 (F): HA 4.045 4.045 4.188 -0.143 RESID 75 (F): CA 60.951 60.951 61.984 -1.033 RESID 75 (F): CB 38.871 38.871 38.782 0.089 RESID 75 (F): H 8.369 8.369 7.516 0.853 RESID 76 (V): N 120.715 120.715 119.116 1.599 RESID 76 (V): HA 2.950 2.950 3.687 -0.737 RESID 76 (V): CA 66.829 66.829 66.731 0.098 RESID 76 (V): CB 31.227 31.227 31.231 -0.004 RESID 76 (V): H 8.555 8.555 8.571 -0.016 RESID 77 (V): N 121.286 121.286 119.416 1.870 RESID 77 (V): HA 3.493 3.493 3.656 -0.163 RESID 77 (V): CA 66.778 66.778 66.337 0.441 RESID 77 (V): CB 31.866 31.866 31.038 0.828 RESID 77 (V): H 8.770 8.770 8.528 0.242 RESID 78 (G): N 106.349 106.349 105.766 0.583 RESID 78 (G): CA 46.632 46.632 46.614 0.018 RESID 78 (G): H 7.976 7.976 8.053 -0.077 RESID 79 (A): N 120.998 120.998 121.649 -0.651 RESID 79 (A): HA 4.207 4.207 4.613 -0.406 RESID 79 (A): CA 52.796 52.796 52.811 -0.015 RESID 79 (A): CB 19.266 19.266 20.841 -1.575 RESID 79 (A): H 7.647 7.647 7.449 0.198 RESID 80 (T): N 107.402 107.402 112.389 -4.987 RESID 80 (T): HA 4.454 4.454 4.434 0.020 RESID 80 (T): CA 61.337 61.337 61.816 -0.479 RESID 80 (T): CB 70.703 70.703 69.965 0.738 RESID 80 (T): H 7.469 7.469 8.247 -0.778 RESID 81 (T): N 119.746 119.746 117.754 1.992 RESID 81 (T): HA 4.668 4.668 4.660 0.008 RESID 81 (T): CA 60.448 60.448 58.942 1.506 RESID 81 (T): CB 70.062 70.062 69.348 0.714 RESID 81 (T): H 7.684 7.684 7.977 -0.293 RESID 82 (P): HA 4.699 4.699 4.914 -0.215 RESID 82 (P): CA 61.610 61.610 60.700 0.910 RESID 82 (P): CB 31.004 31.004 32.290 -1.286 RESID 83 (P): HA 4.473 4.473 4.442 0.031 RESID 83 (P): CA 62.811 62.811 62.389 0.422 RESID 83 (P): CB 32.081 32.081 32.851 -0.770 RESID 84 (V): N 120.611 120.611 122.679 -2.068 RESID 84 (V): HA 4.047 4.047 4.244 -0.197 RESID 84 (V): CA 62.313 62.313 60.852 1.462 RESID 84 (V): CB 32.872 32.872 34.777 -1.905 RESID 84 (V): H 8.240 8.240 8.099 0.141 RESID 85 (E): N 125.076 125.076 124.564 0.512 RESID 85 (E): H 8.434 8.434 8.844 -0.410 RESID 86 (A): N 126.280 126.280 118.747 7.533 RESID 86 (A): CA 52.288 52.288 51.122 1.166 RESID 86 (A): H 8.340 8.340 7.608 0.732 RESID 87 (K): N 121.709 121.709 120.430 1.279 RESID 87 (K): CB 33.204 33.204 32.897 0.307 RESID 87 (K): H 8.334 8.334 8.594 -0.260 RESID 88 (L): N 125.379 125.379 125.684 -0.305 RESID 88 (L): HA 0.000 0.000 4.063 -4.063 RESID 88 (L): H 8.435 8.435 8.545 -0.110 N HA C CA CB H RESID 3 (H): 1.733 1.008 ----- -1.622 3.752 1.378 RESID 4 (A): 1.512 -0.094 ----- 1.669 -0.281 -0.586 RESID 5 (S): 0.347 0.151 ----- 1.045 0.135 0.623 RESID 6 (V): 0.344 0.302 ----- -0.231 1.446 0.249 RESID 7 (I): 0.892 0.532 ----- -0.698 1.479 1.085 RESID 8 (A): -0.886 -0.110 ----- 0.564 0.399 1.081 RESID 9 (Q): -4.309 -0.208 ----- 0.788 -0.365 -0.266 RESID 10 (F): -1.985 -0.243 ----- -0.535 -0.590 -1.474 RESID 11 (V): -1.964 -0.425 ----- -0.809 -0.404 -0.323 RESID 12 (V): -2.135 0.950 ----- -0.311 0.171 -0.090 RESID 13 (E): -2.053 -0.075 ----- -0.106 0.269 -0.509 RESID 14 (E): -6.298 -0.381 ----- -1.851 -0.841 -0.066 RESID 15 (F): -0.450 0.144 ----- 2.536 2.696 0.457 RESID 16 (L): -0.132 0.558 ----- -0.713 3.166 0.692 RESID 17 (P): ----- -0.114 ----- 2.182 ----- ----- RESID 18 (D): -1.276 0.113 ----- ----- 0.334 -0.045 RESID 19 (V): 3.041 0.001 ----- 0.483 -0.960 0.431 RESID 20 (A): -1.001 0.103 ----- 0.056 -0.906 0.554 RESID 21 (P): ----- 0.023 ----- 0.465 -0.244 ----- RESID 22 (A): -1.545 0.021 ----- -0.181 0.470 -0.248 RESID 23 (D): -1.520 -0.097 ----- 0.588 -0.137 -0.295 RESID 24 (V): 0.518 -0.310 ----- 1.871 -1.612 -0.324 RESID 25 (D): 1.999 -0.065 ----- -0.067 ----- -0.318 RESID 26 (V): 2.771 0.257 ----- 0.733 -0.683 0.735 RESID 27 (D): -2.053 0.441 ----- -0.113 2.126 0.661 RESID 28 (L): 2.063 -0.417 ----- 0.851 -0.007 -0.097 RESID 29 (D): -0.720 0.045 ----- ----- ----- 0.074 RESID 30 (L): 8.576 -0.484 ----- 0.139 0.602 1.369 RESID 31 (V): -1.197 0.595 ----- -1.679 0.941 0.405 RESID 32 (D): 5.029 -0.016 ----- 0.359 0.101 1.382 RESID 33 (N): -6.299 0.107 ----- 0.953 1.109 -0.444 RESID 34 (G): -2.632 ----- ----- -0.452 ----- -0.870 RESID 35 (V): -2.408 0.152 ----- 0.131 -0.177 0.404 RESID 36 (I): -2.999 0.093 ----- -2.946 1.622 -1.148 RESID 37 (D): 6.262 0.951 ----- -5.150 1.013 -0.467 RESID 38 (S): -0.922 -0.389 ----- 1.451 ----- ----- RESID 39 (L): -1.079 0.179 ----- -0.898 -0.694 -0.044 RESID 40 (G): 5.652 ----- ----- 1.120 ----- 1.184 RESID 41 (L): -1.462 -0.207 ----- 0.289 -0.311 0.020 RESID 42 (L): -3.344 0.102 ----- -0.500 -0.727 -0.879 RESID 43 (K): 0.503 0.238 ----- -0.445 0.103 0.170 RESID 44 (V): 0.287 -0.077 ----- 0.092 -0.026 -0.205 RESID 45 (I): -1.785 -0.278 ----- 2.043 1.106 -0.439 RESID 46 (A): -1.612 0.192 ----- -0.415 -0.158 -0.112 RESID 47 (W): 0.100 -0.274 ----- 2.471 -1.367 0.080 RESID 48 (L): -2.426 0.338 ----- -0.327 0.645 -0.063 RESID 49 (E): 1.475 0.019 ----- 0.292 0.666 -0.136 RESID 50 (D): -0.125 -0.242 ----- 0.953 1.330 0.098 RESID 51 (R): -0.808 -0.299 ----- -2.025 -1.131 0.886 RESID 52 (F): -2.017 0.055 ----- -1.293 1.121 -0.358 RESID 53 (G): 0.698 ----- ----- 0.922 ----- -0.512 RESID 54 (I): -0.865 -0.228 ----- 0.375 -0.003 -1.068 RESID 55 (A): 2.179 0.075 ----- -0.675 ----- 0.218 RESID 56 (A): -0.066 0.115 ----- -0.830 0.622 -0.175 RESID 57 (D): 0.140 -0.097 ----- 0.998 ----- -0.064 RESID 58 (D): -1.779 0.223 ----- -1.317 ----- 0.205 RESID 59 (V): 4.999 -0.177 ----- 2.058 -1.269 0.314 RESID 60 (E): 0.682 -0.291 ----- 0.839 -1.083 0.123 RESID 61 (L): 0.091 -0.148 ----- 0.955 -1.334 -0.231 RESID 62 (S): -0.680 -0.143 ----- ----- -0.577 0.055 RESID 63 (P): ----- -0.281 ----- -0.476 ----- ----- RESID 64 (E): -1.324 -0.286 ----- -0.469 -0.295 -0.756 RESID 65 (H): -4.105 0.034 ----- -1.121 0.043 -0.337 RESID 66 (F): 1.126 0.094 ----- -2.571 0.438 -0.271 RESID 67 (R): -6.207 0.052 ----- -0.049 0.615 -0.979 RESID 68 (S): 0.996 0.252 ----- -1.067 1.188 0.740 RESID 69 (I): -0.109 -0.174 ----- 1.535 -0.875 0.696 RESID 70 (R): -0.475 -0.206 ----- 0.835 0.614 0.408 RESID 71 (S): 2.699 0.192 ----- ----- 0.326 0.908 RESID 72 (I): 5.697 0.384 ----- 1.430 -0.242 1.429 RESID 73 (D): 0.891 -0.251 ----- 1.438 3.840 0.627 RESID 74 (A): -3.472 0.051 ----- 0.317 -0.130 0.543 RESID 75 (F): 3.182 -0.143 ----- -1.033 0.089 0.853 RESID 76 (V): 1.599 -0.737 ----- 0.098 -0.004 -0.016 RESID 77 (V): 1.870 -0.163 ----- 0.441 0.828 0.242 RESID 78 (G): 0.583 ----- ----- 0.018 ----- -0.077 RESID 79 (A): -0.651 -0.406 ----- -0.015 -1.575 0.198 RESID 80 (T): -4.987 0.020 ----- -0.479 0.738 -0.778 RESID 81 (T): 1.992 0.008 ----- 1.506 0.714 -0.293 RESID 82 (P): ----- -0.215 ----- 0.910 -1.286 ----- RESID 83 (P): ----- 0.031 ----- 0.422 -0.770 ----- RESID 84 (V): -2.068 -0.197 ----- 1.462 -1.905 0.141 RESID 85 (E): 0.512 ----- ----- ----- ----- -0.410 RESID 86 (A): 7.533 ----- ----- 1.166 ----- 0.732 RESID 87 (K): 1.279 ----- ----- ----- 0.307 -0.260 RESID 88 (L): -0.305 -4.063 ----- ----- ----- -0.110 DATA CS_STAT_INFO N RMS: 2.801 ppm Count: 82 Average Difference: 0.048 +/- 2.818 ppm DATA CS_STAT_INFO HA RMS: 0.550 ppm Count: 80 Average Difference: 0.051 +/- 0.551 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 80 Average Difference: -0.134 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 72 Average Difference: -0.204 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 81 Average Difference: -0.090 +/- 0.623 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 121.326 2.445 RESID 2 (Q): HA 4.130 4.130 4.313 -0.183 RESID 2 (Q): CA 57.549 57.549 55.598 1.951 RESID 2 (Q): CB 30.162 30.162 28.577 1.585 RESID 2 (Q): H 9.634 9.634 8.536 1.098 RESID 3 (H): N 119.013 119.013 120.989 -1.976 RESID 3 (H): HA 5.184 5.184 4.106 1.078 RESID 3 (H): CA 55.003 55.003 55.970 -0.967 RESID 3 (H): CB 31.088 31.088 28.213 2.875 RESID 3 (H): H 9.946 9.946 9.048 0.898 RESID 4 (A): N 122.550 122.550 120.678 1.872 RESID 4 (A): HA 3.891 3.891 4.019 -0.128 RESID 4 (A): CA 56.560 56.560 55.025 1.535 RESID 4 (A): CB 18.792 18.792 19.007 -0.215 RESID 4 (A): H 7.524 7.524 8.349 -0.825 RESID 5 (S): N 112.310 112.310 114.815 -2.505 RESID 5 (S): HA 4.295 4.295 4.142 0.153 RESID 5 (S): CA 62.089 62.089 61.438 0.652 RESID 5 (S): CB 62.421 62.421 62.639 -0.218 RESID 5 (S): H 8.772 8.772 8.291 0.481 RESID 6 (V): N 122.625 122.625 122.281 0.344 RESID 6 (V): HA 4.111 4.111 3.800 0.311 RESID 6 (V): CA 65.708 65.708 66.435 -0.727 RESID 6 (V): CB 32.740 32.740 31.649 1.091 RESID 6 (V): H 7.657 7.657 7.311 0.346 RESID 7 (I): N 121.536 121.536 120.415 1.121 RESID 7 (I): HA 4.226 4.226 3.587 0.639 RESID 7 (I): CA 65.293 65.293 66.018 -0.725 RESID 7 (I): CB 38.631 38.631 37.285 1.346 RESID 7 (I): H 8.526 8.526 7.417 1.109 RESID 8 (A): N 121.229 121.229 121.284 -0.055 RESID 8 (A): HA 3.896 3.896 4.061 -0.165 RESID 8 (A): CA 56.242 56.242 55.500 0.742 RESID 8 (A): CB 18.731 18.731 18.291 0.440 RESID 8 (A): H 8.946 8.946 8.010 0.936 RESID 9 (Q): N 114.998 114.998 119.161 -4.163 RESID 9 (Q): HA 3.873 3.873 4.151 -0.278 RESID 9 (Q): CA 58.959 58.959 58.383 0.577 RESID 9 (Q): CB 27.813 27.813 28.260 -0.447 RESID 9 (Q): H 7.731 7.731 8.441 -0.710 RESID 10 (F): N 120.075 120.075 122.341 -2.266 RESID 10 (F): HA 4.078 4.078 4.266 -0.188 RESID 10 (F): CA 60.853 60.853 61.870 -1.017 RESID 10 (F): CB 38.823 38.823 39.268 -0.445 RESID 10 (F): H 7.299 7.299 8.792 -1.493 RESID 11 (V): N 117.458 117.458 119.543 -2.085 RESID 11 (V): HA 3.307 3.307 3.925 -0.619 RESID 11 (V): CA 66.444 66.444 65.684 0.760 RESID 11 (V): CB 31.688 31.688 32.570 -0.882 RESID 11 (V): H 8.363 8.363 7.798 0.565 RESID 12 (V): N 117.722 117.722 119.821 -2.099 RESID 12 (V): HA 3.747 3.747 3.700 0.047 RESID 12 (V): CA 65.919 65.919 67.237 -1.318 RESID 12 (V): CB 31.267 31.267 31.788 -0.521 RESID 12 (V): H 8.289 8.289 8.024 0.265 RESID 13 (E): N 117.827 117.827 119.669 -1.842 RESID 13 (E): HA 3.742 3.742 3.941 -0.199 RESID 13 (E): CA 59.193 59.193 59.306 -0.113 RESID 13 (E): CB 29.494 29.494 29.440 0.054 RESID 13 (E): H 7.758 7.758 8.417 -0.659 RESID 14 (E): N 113.425 113.425 117.856 -4.431 RESID 14 (E): HA 3.772 3.772 3.810 -0.038 RESID 14 (E): CA 56.607 56.607 58.062 -1.455 RESID 14 (E): CB 29.499 29.499 29.335 0.164 RESID 14 (E): H 7.604 7.604 7.688 -0.084 RESID 15 (F): N 114.097 114.097 114.963 -0.866 RESID 15 (F): HA 4.941 4.941 4.642 0.299 RESID 15 (F): CA 57.993 57.993 59.106 -1.113 RESID 15 (F): CB 41.992 41.992 40.817 1.175 RESID 15 (F): H 7.916 7.916 7.276 0.640 RESID 16 (L): N 121.405 121.405 120.912 0.493 RESID 16 (L): HA 4.967 4.967 4.808 0.159 RESID 16 (L): CA 52.317 52.317 52.732 -0.415 RESID 16 (L): CB 44.735 44.735 43.591 1.144 RESID 16 (L): H 8.046 8.046 8.186 -0.140 RESID 17 (P): HA 4.374 4.374 4.623 -0.249 RESID 17 (P): CA 64.665 64.665 63.276 1.389 RESID 18 (D): N 116.413 116.413 118.504 -2.091 RESID 18 (D): HA 4.584 4.584 4.607 -0.023 RESID 18 (D): CB 40.590 40.590 40.542 0.048 RESID 18 (D): H 8.415 8.415 8.718 -0.303 RESID 19 (V): N 122.077 122.077 119.463 2.614 RESID 19 (V): HA 4.113 4.113 4.166 -0.053 RESID 19 (V): CA 61.347 61.347 60.817 0.530 RESID 19 (V): CB 33.387 33.387 34.842 -1.455 RESID 19 (V): H 7.771 7.771 7.117 0.654 RESID 20 (A): N 129.197 129.197 128.298 0.899 RESID 20 (A): HA 4.588 4.588 4.384 0.204 RESID 20 (A): CA 50.228 50.228 50.880 -0.652 RESID 20 (A): CB 17.423 17.423 18.088 -0.665 RESID 20 (A): H 8.765 8.765 8.510 0.255 RESID 21 (P): HA 4.074 4.074 4.249 -0.175 RESID 21 (P): CA 66.141 66.141 65.207 0.934 RESID 21 (P): CB 31.338 31.338 31.979 -0.641 RESID 22 (A): N 115.949 115.949 118.173 -2.224 RESID 22 (A): HA 4.117 4.117 4.223 -0.106 RESID 22 (A): CA 53.783 53.783 53.835 -0.052 RESID 22 (A): CB 18.752 18.752 18.373 0.379 RESID 22 (A): H 8.074 8.074 8.023 0.051 RESID 23 (D): N 115.451 115.451 117.539 -2.088 RESID 23 (D): HA 4.652 4.652 4.769 -0.117 RESID 23 (D): CA 54.444 54.444 54.187 0.257 RESID 23 (D): CB 41.140 41.140 41.312 -0.172 RESID 23 (D): H 8.023 8.023 7.750 0.273 RESID 24 (V): N 121.382 121.382 120.579 0.803 RESID 24 (V): HA 3.828 3.828 4.154 -0.326 RESID 24 (V): CA 62.311 62.311 60.379 1.932 RESID 24 (V): CB 31.864 31.864 33.127 -1.263 RESID 24 (V): H 7.072 7.072 7.367 -0.295 RESID 25 (D): N 129.258 129.258 126.206 3.052 RESID 25 (D): HA 4.572 4.572 4.565 0.007 RESID 25 (D): CA 54.470 54.470 54.023 0.447 RESID 25 (D): H 8.499 8.499 8.748 -0.249 RESID 26 (V): N 121.736 121.736 121.370 0.366 RESID 26 (V): HA 4.108 4.108 3.915 0.193 RESID 26 (V): CA 64.476 64.476 63.321 1.155 RESID 26 (V): CB 31.217 31.217 31.364 -0.147 RESID 26 (V): H 8.566 8.566 8.046 0.520 RESID 27 (D): N 116.233 116.233 118.358 -2.125 RESID 27 (D): HA 5.154 5.154 4.694 0.460 RESID 27 (D): CA 54.123 54.123 54.482 -0.359 RESID 27 (D): CB 42.592 42.592 40.729 1.863 RESID 27 (D): H 8.638 8.638 7.827 0.811 RESID 28 (L): N 125.046 125.046 122.783 2.263 RESID 28 (L): HA 4.026 4.026 4.406 -0.380 RESID 28 (L): CA 55.867 55.867 54.491 1.376 RESID 28 (L): CB 43.408 43.408 43.673 -0.265 RESID 28 (L): H 7.389 7.389 7.401 -0.012 RESID 29 (D): N 125.807 125.807 125.736 0.071 RESID 29 (D): HA 4.831 4.831 4.659 0.172 RESID 29 (D): H 8.731 8.731 8.554 0.177 RESID 30 (L): N 130.007 130.007 123.900 6.107 RESID 30 (L): HA 3.898 3.898 4.146 -0.248 RESID 30 (L): CA 56.419 56.419 56.431 -0.012 RESID 30 (L): CB 42.123 42.123 41.493 0.630 RESID 30 (L): H 9.744 9.744 8.408 1.336 RESID 31 (V): N 121.093 121.093 122.026 -0.933 RESID 31 (V): HA 4.226 4.226 3.579 0.647 RESID 31 (V): CA 64.391 64.391 65.941 -1.550 RESID 31 (V): CB 32.181 32.181 31.703 0.478 RESID 31 (V): H 8.166 8.166 7.794 0.372 RESID 32 (D): N 124.657 124.657 119.792 4.865 RESID 32 (D): HA 4.364 4.364 4.374 -0.010 RESID 32 (D): CA 57.119 57.119 57.023 0.096 RESID 32 (D): CB 40.760 40.760 40.033 0.727 RESID 32 (D): H 9.365 9.365 8.033 1.332 RESID 33 (N): N 111.260 111.260 117.646 -6.386 RESID 33 (N): HA 4.740 4.740 4.601 0.139 RESID 33 (N): CA 53.812 53.812 52.855 0.957 RESID 33 (N): CB 39.106 39.106 38.058 1.048 RESID 33 (N): H 7.423 7.423 8.008 -0.585 RESID 34 (G): N 106.935 106.935 109.716 -2.781 RESID 34 (G): CA 46.624 46.624 46.978 -0.354 RESID 34 (G): H 7.648 7.648 8.553 -0.905 RESID 35 (V): N 120.307 120.307 122.513 -2.206 RESID 35 (V): HA 3.780 3.780 3.640 0.140 RESID 35 (V): CA 65.025 65.025 64.847 0.178 RESID 35 (V): CB 31.789 31.789 31.759 0.031 RESID 35 (V): H 7.838 7.838 7.451 0.387 RESID 36 (I): N 116.154 116.154 119.363 -3.209 RESID 36 (I): HA 3.759 3.759 3.921 -0.162 RESID 36 (I): CA 60.576 60.576 63.605 -3.029 RESID 36 (I): CB 39.225 39.225 37.876 1.349 RESID 36 (I): H 7.337 7.337 8.725 -1.388 RESID 37 (D): N 126.730 126.730 120.354 6.376 RESID 37 (D): HA 4.729 4.729 3.740 0.989 RESID 37 (D): CA 51.637 51.637 56.726 -5.089 RESID 37 (D): CB 41.251 41.251 40.152 1.099 RESID 37 (D): H 7.921 7.921 8.203 -0.282 RESID 38 (S): N 113.176 113.176 113.771 -0.595 RESID 38 (S): HA 4.122 4.122 4.553 -0.431 RESID 38 (S): CA 61.062 61.062 60.020 1.042 RESID 39 (L): N 122.521 122.521 122.864 -0.343 RESID 39 (L): HA 4.273 4.273 4.117 0.156 RESID 39 (L): CA 57.370 57.370 58.451 -1.081 RESID 39 (L): CB 41.259 41.259 41.962 -0.703 RESID 39 (L): H 7.675 7.675 7.780 -0.105 RESID 40 (G): N 111.971 111.971 106.502 5.469 RESID 40 (G): CA 48.120 48.120 46.984 1.136 RESID 40 (G): H 8.776 8.776 7.629 1.147 RESID 41 (L): N 122.579 122.579 123.682 -1.103 RESID 41 (L): HA 3.845 3.845 4.149 -0.304 RESID 41 (L): CA 58.265 58.265 57.839 0.426 RESID 41 (L): CB 41.579 41.579 42.032 -0.453 RESID 41 (L): H 8.551 8.551 8.492 0.059 RESID 42 (L): N 116.126 116.126 119.364 -3.238 RESID 42 (L): HA 4.009 4.009 3.915 0.094 RESID 42 (L): CA 58.101 58.101 58.617 -0.516 RESID 42 (L): CB 40.947 40.947 41.714 -0.767 RESID 42 (L): H 7.213 7.213 8.081 -0.868 RESID 43 (K): N 119.793 119.793 118.983 0.810 RESID 43 (K): HA 4.282 4.282 4.068 0.214 RESID 43 (K): CA 59.570 59.570 59.897 -0.327 RESID 43 (K): CB 32.537 32.537 32.392 0.145 RESID 43 (K): H 7.664 7.664 7.503 0.161 RESID 44 (V): N 121.147 121.147 121.522 -0.375 RESID 44 (V): HA 3.937 3.937 3.957 -0.020 RESID 44 (V): CA 66.818 66.818 66.943 -0.125 RESID 44 (V): CB 31.559 31.559 31.568 -0.009 RESID 44 (V): H 8.278 8.278 8.379 -0.101 RESID 45 (I): N 119.222 119.222 120.115 -0.893 RESID 45 (I): HA 3.405 3.405 3.666 -0.261 RESID 45 (I): CA 66.061 66.061 63.371 2.690 RESID 45 (I): CB 38.239 38.239 35.964 2.275 RESID 45 (I): H 8.127 8.127 8.473 -0.346 RESID 46 (A): N 121.011 121.011 122.636 -1.625 RESID 46 (A): HA 4.232 4.232 4.164 0.068 RESID 46 (A): CA 54.960 54.960 55.114 -0.154 RESID 46 (A): CB 18.340 18.340 18.439 -0.099 RESID 46 (A): H 7.811 7.811 7.741 0.070 RESID 47 (W): N 121.158 121.158 121.112 0.046 RESID 47 (W): HA 4.235 4.235 4.518 -0.283 RESID 47 (W): CA 61.834 61.834 59.263 2.571 RESID 47 (W): CB 28.220 28.220 29.614 -1.394 RESID 47 (W): H 8.094 8.094 8.209 -0.115 RESID 48 (L): N 118.890 118.890 121.274 -2.384 RESID 48 (L): HA 3.573 3.573 3.226 0.347 RESID 48 (L): CA 58.192 58.192 58.319 -0.127 RESID 48 (L): CB 42.254 42.254 41.484 0.770 RESID 48 (L): H 8.704 8.704 8.682 0.022 RESID 49 (E): N 118.917 118.917 118.160 0.757 RESID 49 (E): HA 4.046 4.046 3.981 0.065 RESID 49 (E): CA 59.708 59.708 59.379 0.329 RESID 49 (E): CB 29.616 29.616 28.616 1.000 RESID 49 (E): H 7.808 7.808 8.149 -0.341 RESID 50 (D): N 119.614 119.614 120.235 -0.621 RESID 50 (D): HA 4.240 4.240 4.445 -0.205 RESID 50 (D): CA 57.009 57.009 55.880 1.129 RESID 50 (D): CB 42.377 42.377 40.942 1.435 RESID 50 (D): H 7.677 7.677 7.604 0.073 RESID 51 (R): N 116.918 116.918 118.339 -1.421 RESID 51 (R): HA 3.725 3.725 4.012 -0.287 RESID 51 (R): CA 56.288 56.288 58.497 -2.209 RESID 51 (R): CB 29.284 29.284 30.488 -1.204 RESID 51 (R): H 8.876 8.876 7.890 0.986 RESID 52 (F): N 112.278 112.278 113.926 -1.648 RESID 52 (F): HA 4.657 4.657 4.651 0.006 RESID 52 (F): CA 57.050 57.050 57.935 -0.885 RESID 52 (F): CB 40.752 40.752 40.598 0.154 RESID 52 (F): H 7.330 7.330 7.648 -0.318 RESID 53 (G): N 109.717 109.717 109.933 -0.216 RESID 53 (G): CA 46.646 46.646 45.681 0.965 RESID 53 (G): H 7.411 7.411 8.477 -1.066 RESID 54 (I): N 119.148 119.148 120.555 -1.407 RESID 54 (I): HA 3.943 3.943 4.182 -0.239 RESID 54 (I): CA 60.600 60.600 60.343 0.257 RESID 54 (I): CB 39.509 39.509 39.416 0.093 RESID 54 (I): H 6.901 6.901 7.500 -0.599 RESID 55 (A): N 129.774 129.774 128.716 1.058 RESID 55 (A): HA 4.402 4.402 4.288 0.114 RESID 55 (A): CA 51.648 51.648 52.419 -0.771 RESID 55 (A): H 8.538 8.538 8.221 0.317 RESID 56 (A): N 126.034 126.034 123.825 2.209 RESID 56 (A): HA 4.273 4.273 4.134 0.139 RESID 56 (A): CA 53.612 53.612 53.223 0.389 RESID 56 (A): CB 19.122 19.122 18.962 0.160 RESID 56 (A): H 8.620 8.620 8.340 0.280 RESID 57 (D): N 115.649 115.649 115.461 0.188 RESID 57 (D): HA 4.476 4.476 4.448 0.028 RESID 57 (D): CA 55.170 55.170 54.603 0.567 RESID 57 (D): H 8.321 8.321 8.433 -0.112 RESID 58 (D): N 118.298 118.298 114.727 3.571 RESID 58 (D): HA 4.668 4.668 4.461 0.207 RESID 58 (D): CA 54.802 54.802 53.820 0.982 RESID 58 (D): H 7.971 7.971 8.402 -0.431 RESID 59 (V): N 118.443 118.443 119.783 -1.340 RESID 59 (V): HA 4.209 4.209 3.830 0.379 RESID 59 (V): CA 62.070 62.070 64.103 -2.033 RESID 59 (V): CB 33.330 33.330 31.955 1.375 RESID 59 (V): H 7.700 7.700 7.784 -0.084 RESID 60 (E): N 122.777 122.777 119.290 3.487 RESID 60 (E): HA 4.283 4.283 4.442 -0.159 RESID 60 (E): CA 56.318 56.318 56.010 0.308 RESID 60 (E): CB 29.877 29.877 29.955 -0.078 RESID 60 (E): H 8.416 8.416 8.156 0.260 RESID 61 (L): N 124.910 124.910 123.885 1.025 RESID 61 (L): HA 4.357 4.357 4.688 -0.331 RESID 61 (L): CA 55.162 55.162 54.539 0.623 RESID 61 (L): CB 41.845 41.845 43.377 -1.532 RESID 61 (L): H 8.249 8.249 8.484 -0.235 RESID 62 (S): N 118.228 118.228 117.002 1.226 RESID 62 (S): HA 4.816 4.816 5.013 -0.197 RESID 62 (S): CB 63.963 63.963 65.079 -1.115 RESID 62 (S): H 8.025 8.025 8.249 -0.224 RESID 63 (P): HA 4.254 4.254 4.615 -0.361 RESID 63 (P): CA 64.894 64.894 64.913 -0.019 RESID 64 (E): N 116.457 116.457 118.457 -2.000 RESID 64 (E): HA 3.867 3.867 4.113 -0.246 RESID 64 (E): CA 58.746 58.746 59.355 -0.609 RESID 64 (E): CB 28.707 28.707 28.986 -0.279 RESID 64 (E): H 8.310 8.310 8.992 -0.682 RESID 65 (H): N 114.998 114.998 119.232 -4.234 RESID 65 (H): HA 4.297 4.297 4.192 0.105 RESID 65 (H): CA 57.365 57.365 58.067 -0.702 RESID 65 (H): CB 29.607 29.607 29.622 -0.015 RESID 65 (H): H 7.324 7.324 7.734 -0.410 RESID 66 (F): N 115.965 115.965 114.317 1.648 RESID 66 (F): HA 4.782 4.782 4.505 0.277 RESID 66 (F): CA 55.666 55.666 58.162 -2.496 RESID 66 (F): CB 38.984 38.984 38.806 0.178 RESID 66 (F): H 7.245 7.245 7.631 -0.386 RESID 67 (R): N 112.179 112.179 119.949 -7.770 RESID 67 (R): HA 4.084 4.084 3.989 0.095 RESID 67 (R): CA 58.291 58.291 58.361 -0.070 RESID 67 (R): CB 31.637 31.637 30.832 0.805 RESID 67 (R): H 6.632 6.632 7.551 -0.919 RESID 68 (S): N 109.181 109.181 108.172 1.009 RESID 68 (S): HA 4.985 4.985 4.649 0.336 RESID 68 (S): CA 55.664 55.664 56.616 -0.952 RESID 68 (S): CB 67.608 67.608 66.186 1.423 RESID 68 (S): H 8.139 8.139 7.416 0.723 RESID 69 (I): N 122.526 122.526 123.145 -0.619 RESID 69 (I): HA 3.682 3.682 3.727 -0.045 RESID 69 (I): CA 66.738 66.738 65.016 1.722 RESID 69 (I): CB 36.988 36.988 37.814 -0.826 RESID 69 (I): H 9.770 9.770 8.889 0.881 RESID 70 (R): N 118.671 118.671 119.151 -0.480 RESID 70 (R): HA 3.968 3.968 3.956 0.012 RESID 70 (R): CA 60.329 60.329 59.747 0.582 RESID 70 (R): CB 30.300 30.300 29.588 0.712 RESID 70 (R): H 8.860 8.860 8.450 0.410 RESID 71 (S): N 117.722 117.722 115.248 2.474 RESID 71 (S): HA 4.346 4.346 4.166 0.180 RESID 71 (S): CB 62.962 62.962 62.825 0.137 RESID 71 (S): H 8.534 8.534 7.630 0.904 RESID 72 (I): N 127.380 127.380 121.373 6.007 RESID 72 (I): HA 3.925 3.925 3.458 0.467 RESID 72 (I): CA 66.745 66.745 64.975 1.770 RESID 72 (I): CB 37.361 37.361 37.509 -0.148 RESID 72 (I): H 8.789 8.789 7.101 1.688 RESID 73 (D): N 121.443 121.443 120.991 0.452 RESID 73 (D): HA 4.012 4.012 4.219 -0.207 RESID 73 (D): CA 59.100 59.100 57.418 1.682 RESID 73 (D): CB 43.680 43.680 40.549 3.131 RESID 73 (D): H 8.699 8.699 8.218 0.481 RESID 74 (A): N 118.799 118.799 121.799 -3.000 RESID 74 (A): HA 4.039 4.039 4.066 -0.027 RESID 74 (A): CA 55.235 55.235 55.084 0.151 RESID 74 (A): CB 17.949 17.949 18.247 -0.298 RESID 74 (A): H 8.042 8.042 7.858 0.184 RESID 75 (F): N 121.125 121.125 119.627 1.498 RESID 75 (F): HA 4.045 4.045 4.121 -0.076 RESID 75 (F): CA 60.951 60.951 61.726 -0.775 RESID 75 (F): CB 38.871 38.871 39.484 -0.613 RESID 75 (F): H 8.369 8.369 7.690 0.679 RESID 76 (V): N 120.715 120.715 119.150 1.565 RESID 76 (V): HA 2.950 2.950 3.483 -0.533 RESID 76 (V): CA 66.829 66.829 67.170 -0.341 RESID 76 (V): CB 31.227 31.227 31.851 -0.624 RESID 76 (V): H 8.555 8.555 8.470 0.085 RESID 77 (V): N 121.286 121.286 119.606 1.680 RESID 77 (V): HA 3.493 3.493 3.583 -0.090 RESID 77 (V): CA 66.778 66.778 65.865 0.913 RESID 77 (V): CB 31.866 31.866 31.142 0.724 RESID 77 (V): H 8.770 8.770 8.452 0.318 RESID 78 (G): N 106.349 106.349 105.928 0.421 RESID 78 (G): CA 46.632 46.632 46.537 0.095 RESID 78 (G): H 7.976 7.976 8.114 -0.138 RESID 79 (A): N 120.998 120.998 121.485 -0.487 RESID 79 (A): HA 4.207 4.207 4.485 -0.278 RESID 79 (A): CA 52.796 52.796 52.675 0.121 RESID 79 (A): CB 19.266 19.266 20.646 -1.380 RESID 79 (A): H 7.647 7.647 7.258 0.389 RESID 80 (T): N 107.402 107.402 112.552 -5.150 RESID 80 (T): HA 4.454 4.454 4.381 0.073 RESID 80 (T): CA 61.337 61.337 61.635 -0.298 RESID 80 (T): CB 70.703 70.703 69.885 0.818 RESID 80 (T): H 7.469 7.469 8.214 -0.745 RESID 81 (T): N 119.746 119.746 117.991 1.755 RESID 81 (T): HA 4.668 4.668 4.644 0.024 RESID 81 (T): CA 60.448 60.448 58.370 2.078 RESID 81 (T): CB 70.062 70.062 69.342 0.720 RESID 81 (T): H 7.684 7.684 7.977 -0.293 RESID 82 (P): HA 4.699 4.699 4.891 -0.192 RESID 82 (P): CA 61.610 61.610 60.757 0.853 RESID 82 (P): CB 31.004 31.004 31.324 -0.320 RESID 83 (P): HA 4.473 4.473 4.522 -0.049 RESID 83 (P): CA 62.811 62.811 62.242 0.569 RESID 83 (P): CB 32.081 32.081 32.373 -0.292 RESID 84 (V): N 120.611 120.611 119.118 1.493 RESID 84 (V): HA 4.047 4.047 4.518 -0.471 RESID 84 (V): CA 62.313 62.313 59.672 2.641 RESID 84 (V): CB 32.872 32.872 35.294 -2.422 RESID 84 (V): H 8.240 8.240 8.103 0.137 RESID 85 (E): N 125.076 125.076 125.656 -0.580 RESID 85 (E): H 8.434 8.434 8.907 -0.473 RESID 86 (A): N 126.280 126.280 117.037 9.243 RESID 86 (A): CA 52.288 52.288 51.036 1.252 RESID 86 (A): H 8.340 8.340 7.346 0.994 RESID 87 (K): N 121.709 121.709 122.312 -0.603 RESID 87 (K): CB 33.204 33.204 32.311 0.893 RESID 87 (K): H 8.334 8.334 9.461 -1.127 RESID 88 (L): N 125.379 125.379 118.085 7.294 RESID 88 (L): HA 0.000 0.000 3.880 -3.880 RESID 88 (L): H 8.435 8.435 8.204 0.231 N HA C CA CB H RESID 3 (H): -1.976 1.078 ----- -0.967 2.875 0.898 RESID 4 (A): 1.872 -0.128 ----- 1.535 -0.215 -0.825 RESID 5 (S): -2.505 0.153 ----- 0.652 -0.218 0.481 RESID 6 (V): 0.344 0.311 ----- -0.727 1.091 0.346 RESID 7 (I): 1.121 0.639 ----- -0.725 1.346 1.109 RESID 8 (A): -0.055 -0.165 ----- 0.742 0.440 0.936 RESID 9 (Q): -4.163 -0.278 ----- 0.577 -0.447 -0.710 RESID 10 (F): -2.266 -0.188 ----- -1.017 -0.445 -1.493 RESID 11 (V): -2.085 -0.619 ----- 0.760 -0.882 0.565 RESID 12 (V): -2.099 0.047 ----- -1.318 -0.521 0.265 RESID 13 (E): -1.842 -0.199 ----- -0.113 0.054 -0.659 RESID 14 (E): -4.431 -0.038 ----- -1.455 0.164 -0.084 RESID 15 (F): -0.866 0.299 ----- -1.113 1.175 0.640 RESID 16 (L): 0.493 0.159 ----- -0.415 1.144 -0.140 RESID 17 (P): ----- -0.249 ----- 1.389 ----- ----- RESID 18 (D): -2.091 -0.023 ----- ----- 0.048 -0.303 RESID 19 (V): 2.614 -0.053 ----- 0.530 -1.455 0.654 RESID 20 (A): 0.899 0.204 ----- -0.652 -0.665 0.255 RESID 21 (P): ----- -0.175 ----- 0.934 -0.641 ----- RESID 22 (A): -2.224 -0.106 ----- -0.052 0.379 0.051 RESID 23 (D): -2.088 -0.117 ----- 0.257 -0.172 0.273 RESID 24 (V): 0.803 -0.326 ----- 1.932 -1.263 -0.295 RESID 25 (D): 3.052 0.007 ----- 0.447 ----- -0.249 RESID 26 (V): 0.366 0.193 ----- 1.155 -0.147 0.520 RESID 27 (D): -2.125 0.460 ----- -0.359 1.863 0.811 RESID 28 (L): 2.263 -0.380 ----- 1.376 -0.265 -0.012 RESID 29 (D): 0.071 0.172 ----- ----- ----- 0.177 RESID 30 (L): 6.107 -0.248 ----- -0.012 0.630 1.336 RESID 31 (V): -0.933 0.647 ----- -1.550 0.478 0.372 RESID 32 (D): 4.865 -0.010 ----- 0.096 0.727 1.332 RESID 33 (N): -6.386 0.139 ----- 0.957 1.048 -0.585 RESID 34 (G): -2.781 ----- ----- -0.354 ----- -0.905 RESID 35 (V): -2.206 0.140 ----- 0.178 0.031 0.387 RESID 36 (I): -3.209 -0.162 ----- -3.029 1.349 -1.388 RESID 37 (D): 6.376 0.989 ----- -5.089 1.099 -0.282 RESID 38 (S): -0.595 -0.431 ----- 1.042 ----- ----- RESID 39 (L): -0.343 0.156 ----- -1.081 -0.703 -0.105 RESID 40 (G): 5.469 ----- ----- 1.136 ----- 1.147 RESID 41 (L): -1.103 -0.304 ----- 0.426 -0.453 0.059 RESID 42 (L): -3.238 0.094 ----- -0.516 -0.767 -0.868 RESID 43 (K): 0.810 0.214 ----- -0.327 0.145 0.161 RESID 44 (V): -0.375 -0.020 ----- -0.125 -0.009 -0.101 RESID 45 (I): -0.893 -0.261 ----- 2.690 2.275 -0.346 RESID 46 (A): -1.625 0.068 ----- -0.154 -0.099 0.070 RESID 47 (W): 0.046 -0.283 ----- 2.571 -1.394 -0.115 RESID 48 (L): -2.384 0.347 ----- -0.127 0.770 0.022 RESID 49 (E): 0.757 0.065 ----- 0.329 1.000 -0.341 RESID 50 (D): -0.621 -0.205 ----- 1.129 1.435 0.073 RESID 51 (R): -1.421 -0.287 ----- -2.209 -1.204 0.986 RESID 52 (F): -1.648 0.006 ----- -0.885 0.154 -0.318 RESID 53 (G): -0.216 ----- ----- 0.965 ----- -1.066 RESID 54 (I): -1.407 -0.239 ----- 0.257 0.093 -0.599 RESID 55 (A): 1.058 0.114 ----- -0.771 ----- 0.317 RESID 56 (A): 2.209 0.139 ----- 0.389 0.160 0.280 RESID 57 (D): 0.188 0.028 ----- 0.567 ----- -0.112 RESID 58 (D): 3.571 0.207 ----- 0.982 ----- -0.431 RESID 59 (V): -1.340 0.379 ----- -2.033 1.375 -0.084 RESID 60 (E): 3.487 -0.159 ----- 0.308 -0.078 0.260 RESID 61 (L): 1.025 -0.331 ----- 0.623 -1.532 -0.235 RESID 62 (S): 1.226 -0.197 ----- ----- -1.115 -0.224 RESID 63 (P): ----- -0.361 ----- -0.019 ----- ----- RESID 64 (E): -2.000 -0.246 ----- -0.609 -0.279 -0.682 RESID 65 (H): -4.234 0.105 ----- -0.702 -0.015 -0.410 RESID 66 (F): 1.648 0.277 ----- -2.496 0.178 -0.386 RESID 67 (R): -7.770 0.095 ----- -0.070 0.805 -0.919 RESID 68 (S): 1.009 0.336 ----- -0.952 1.423 0.723 RESID 69 (I): -0.619 -0.045 ----- 1.722 -0.826 0.881 RESID 70 (R): -0.480 0.012 ----- 0.582 0.712 0.410 RESID 71 (S): 2.474 0.180 ----- ----- 0.137 0.904 RESID 72 (I): 6.007 0.467 ----- 1.770 -0.148 1.688 RESID 73 (D): 0.452 -0.207 ----- 1.682 3.131 0.481 RESID 74 (A): -3.000 -0.027 ----- 0.151 -0.298 0.184 RESID 75 (F): 1.498 -0.076 ----- -0.775 -0.613 0.679 RESID 76 (V): 1.565 -0.533 ----- -0.341 -0.624 0.085 RESID 77 (V): 1.680 -0.090 ----- 0.913 0.724 0.318 RESID 78 (G): 0.421 ----- ----- 0.095 ----- -0.138 RESID 79 (A): -0.487 -0.278 ----- 0.121 -1.380 0.389 RESID 80 (T): -5.150 0.073 ----- -0.298 0.818 -0.745 RESID 81 (T): 1.755 0.024 ----- 2.078 0.720 -0.293 RESID 82 (P): ----- -0.192 ----- 0.853 -0.320 ----- RESID 83 (P): ----- -0.049 ----- 0.569 -0.292 ----- RESID 84 (V): 1.493 -0.471 ----- 2.641 -2.422 0.137 RESID 85 (E): -0.580 ----- ----- ----- ----- -0.473 RESID 86 (A): 9.243 ----- ----- 1.252 ----- 0.994 RESID 87 (K): -0.603 ----- ----- ----- 0.893 -1.127 RESID 88 (L): 7.294 -3.880 ----- ----- ----- 0.231 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 82 Average Difference: -0.020 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.527 ppm Count: 80 Average Difference: 0.047 +/- 0.528 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 80 Average Difference: -0.123 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 72 Average Difference: -0.175 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 81 Average Difference: -0.073 +/- 0.651 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 119.233 4.538 RESID 2 (Q): HA 4.130 4.130 4.124 0.006 RESID 2 (Q): CA 57.549 57.549 58.083 -0.534 RESID 2 (Q): CB 30.162 30.162 29.041 1.121 RESID 2 (Q): H 9.634 9.634 8.568 1.066 RESID 3 (H): N 119.013 119.013 114.432 4.581 RESID 3 (H): HA 5.184 5.184 4.781 0.403 RESID 3 (H): CA 55.003 55.003 55.535 -0.532 RESID 3 (H): CB 31.088 31.088 31.969 -0.881 RESID 3 (H): H 9.946 9.946 7.944 2.002 RESID 4 (A): N 122.550 122.550 123.686 -1.136 RESID 4 (A): HA 3.891 3.891 4.042 -0.151 RESID 4 (A): CA 56.560 56.560 55.309 1.251 RESID 4 (A): CB 18.792 18.792 18.489 0.303 RESID 4 (A): H 7.524 7.524 7.793 -0.269 RESID 5 (S): N 112.310 112.310 113.792 -1.482 RESID 5 (S): HA 4.295 4.295 4.134 0.161 RESID 5 (S): CA 62.089 62.089 61.773 0.316 RESID 5 (S): CB 62.421 62.421 62.808 -0.387 RESID 5 (S): H 8.772 8.772 8.361 0.411 RESID 6 (V): N 122.625 122.625 121.859 0.766 RESID 6 (V): HA 4.111 4.111 3.792 0.319 RESID 6 (V): CA 65.708 65.708 65.131 0.577 RESID 6 (V): CB 32.740 32.740 31.029 1.711 RESID 6 (V): H 7.657 7.657 7.223 0.434 RESID 7 (I): N 121.536 121.536 121.017 0.519 RESID 7 (I): HA 4.226 4.226 3.648 0.578 RESID 7 (I): CA 65.293 65.293 66.135 -0.842 RESID 7 (I): CB 38.631 38.631 37.240 1.391 RESID 7 (I): H 8.526 8.526 7.622 0.904 RESID 8 (A): N 121.229 121.229 121.421 -0.192 RESID 8 (A): HA 3.896 3.896 3.993 -0.097 RESID 8 (A): CA 56.242 56.242 55.502 0.740 RESID 8 (A): CB 18.731 18.731 17.967 0.764 RESID 8 (A): H 8.946 8.946 8.103 0.843 RESID 9 (Q): N 114.998 114.998 119.123 -4.125 RESID 9 (Q): HA 3.873 3.873 4.062 -0.189 RESID 9 (Q): CA 58.959 58.959 58.831 0.128 RESID 9 (Q): CB 27.813 27.813 28.858 -1.046 RESID 9 (Q): H 7.731 7.731 7.880 -0.149 RESID 10 (F): N 120.075 120.075 121.268 -1.193 RESID 10 (F): HA 4.078 4.078 4.201 -0.123 RESID 10 (F): CA 60.853 60.853 61.356 -0.503 RESID 10 (F): CB 38.823 38.823 39.397 -0.574 RESID 10 (F): H 7.299 7.299 8.860 -1.561 RESID 11 (V): N 117.458 117.458 118.219 -0.761 RESID 11 (V): HA 3.307 3.307 3.696 -0.389 RESID 11 (V): CA 66.444 66.444 67.145 -0.701 RESID 11 (V): CB 31.688 31.688 31.848 -0.160 RESID 11 (V): H 8.363 8.363 8.395 -0.032 RESID 12 (V): N 117.722 117.722 115.941 1.781 RESID 12 (V): HA 3.747 3.747 3.909 -0.162 RESID 12 (V): CA 65.919 65.919 65.874 0.045 RESID 12 (V): CB 31.267 31.267 30.976 0.291 RESID 12 (V): H 8.289 8.289 8.002 0.287 RESID 13 (E): N 117.827 117.827 120.549 -2.722 RESID 13 (E): HA 3.742 3.742 3.891 -0.149 RESID 13 (E): CA 59.193 59.193 59.168 0.025 RESID 13 (E): CB 29.494 29.494 29.060 0.434 RESID 13 (E): H 7.758 7.758 8.148 -0.390 RESID 14 (E): N 113.425 113.425 117.543 -4.118 RESID 14 (E): HA 3.772 3.772 3.661 0.111 RESID 14 (E): CA 56.607 56.607 57.477 -0.870 RESID 14 (E): CB 29.499 29.499 29.353 0.146 RESID 14 (E): H 7.604 7.604 7.274 0.330 RESID 15 (F): N 114.097 114.097 113.857 0.240 RESID 15 (F): HA 4.941 4.941 4.717 0.224 RESID 15 (F): CA 57.993 57.993 55.245 2.748 RESID 15 (F): CB 41.992 41.992 38.047 3.945 RESID 15 (F): H 7.916 7.916 7.389 0.527 RESID 16 (L): N 121.405 121.405 121.220 0.185 RESID 16 (L): HA 4.967 4.967 4.769 0.198 RESID 16 (L): CA 52.317 52.317 52.951 -0.634 RESID 16 (L): CB 44.735 44.735 41.535 3.200 RESID 16 (L): H 8.046 8.046 7.880 0.166 RESID 17 (P): HA 4.374 4.374 4.428 -0.054 RESID 17 (P): CA 64.665 64.665 62.474 2.191 RESID 18 (D): N 116.413 116.413 118.611 -2.198 RESID 18 (D): HA 4.584 4.584 4.630 -0.046 RESID 18 (D): CB 40.590 40.590 40.447 0.143 RESID 18 (D): H 8.415 8.415 8.459 -0.044 RESID 19 (V): N 122.077 122.077 119.158 2.919 RESID 19 (V): HA 4.113 4.113 4.080 0.033 RESID 19 (V): CA 61.347 61.347 60.742 0.605 RESID 19 (V): CB 33.387 33.387 33.858 -0.471 RESID 19 (V): H 7.771 7.771 7.392 0.379 RESID 20 (A): N 129.197 129.197 130.390 -1.193 RESID 20 (A): HA 4.588 4.588 4.600 -0.012 RESID 20 (A): CA 50.228 50.228 50.146 0.082 RESID 20 (A): CB 17.423 17.423 18.314 -0.891 RESID 20 (A): H 8.765 8.765 8.447 0.318 RESID 21 (P): HA 4.074 4.074 4.112 -0.038 RESID 21 (P): CA 66.141 66.141 65.638 0.504 RESID 21 (P): CB 31.338 31.338 31.925 -0.587 RESID 22 (A): N 115.949 115.949 115.543 0.406 RESID 22 (A): HA 4.117 4.117 4.166 -0.049 RESID 22 (A): CA 53.783 53.783 53.801 -0.018 RESID 22 (A): CB 18.752 18.752 18.391 0.361 RESID 22 (A): H 8.074 8.074 7.850 0.224 RESID 23 (D): N 115.451 115.451 117.324 -1.873 RESID 23 (D): HA 4.652 4.652 4.745 -0.093 RESID 23 (D): CA 54.444 54.444 53.910 0.534 RESID 23 (D): CB 41.140 41.140 41.365 -0.225 RESID 23 (D): H 8.023 8.023 8.417 -0.394 RESID 24 (V): N 121.382 121.382 121.077 0.305 RESID 24 (V): HA 3.828 3.828 4.114 -0.286 RESID 24 (V): CA 62.311 62.311 61.187 1.124 RESID 24 (V): CB 31.864 31.864 33.380 -1.516 RESID 24 (V): H 7.072 7.072 7.368 -0.296 RESID 25 (D): N 129.258 129.258 128.158 1.100 RESID 25 (D): HA 4.572 4.572 4.650 -0.078 RESID 25 (D): CA 54.470 54.470 54.189 0.281 RESID 25 (D): H 8.499 8.499 8.851 -0.352 RESID 26 (V): N 121.736 121.736 119.363 2.373 RESID 26 (V): HA 4.108 4.108 3.856 0.252 RESID 26 (V): CA 64.476 64.476 63.839 0.637 RESID 26 (V): CB 31.217 31.217 31.505 -0.288 RESID 26 (V): H 8.566 8.566 7.953 0.613 RESID 27 (D): N 116.233 116.233 118.139 -1.906 RESID 27 (D): HA 5.154 5.154 4.674 0.480 RESID 27 (D): CA 54.123 54.123 54.092 0.031 RESID 27 (D): CB 42.592 42.592 40.531 2.061 RESID 27 (D): H 8.638 8.638 7.895 0.743 RESID 28 (L): N 125.046 125.046 122.814 2.232 RESID 28 (L): HA 4.026 4.026 4.478 -0.452 RESID 28 (L): CA 55.867 55.867 54.862 1.005 RESID 28 (L): CB 43.408 43.408 43.687 -0.279 RESID 28 (L): H 7.389 7.389 7.618 -0.229 RESID 29 (D): N 125.807 125.807 125.376 0.431 RESID 29 (D): HA 4.831 4.831 4.718 0.113 RESID 29 (D): H 8.731 8.731 8.617 0.114 RESID 30 (L): N 130.007 130.007 120.409 9.598 RESID 30 (L): HA 3.898 3.898 4.385 -0.487 RESID 30 (L): CA 56.419 56.419 56.273 0.146 RESID 30 (L): CB 42.123 42.123 41.563 0.560 RESID 30 (L): H 9.744 9.744 8.250 1.494 RESID 31 (V): N 121.093 121.093 122.494 -1.401 RESID 31 (V): HA 4.226 4.226 3.633 0.593 RESID 31 (V): CA 64.391 64.391 66.751 -2.360 RESID 31 (V): CB 32.181 32.181 30.980 1.201 RESID 31 (V): H 8.166 8.166 7.912 0.254 RESID 32 (D): N 124.657 124.657 119.918 4.739 RESID 32 (D): HA 4.364 4.364 4.376 -0.012 RESID 32 (D): CA 57.119 57.119 56.952 0.167 RESID 32 (D): CB 40.760 40.760 40.062 0.698 RESID 32 (D): H 9.365 9.365 8.112 1.253 RESID 33 (N): N 111.260 111.260 117.592 -6.332 RESID 33 (N): HA 4.740 4.740 4.665 0.075 RESID 33 (N): CA 53.812 53.812 52.738 1.074 RESID 33 (N): CB 39.106 39.106 38.042 1.064 RESID 33 (N): H 7.423 7.423 7.992 -0.569 RESID 34 (G): N 106.935 106.935 109.737 -2.802 RESID 34 (G): CA 46.624 46.624 47.096 -0.472 RESID 34 (G): H 7.648 7.648 8.701 -1.053 RESID 35 (V): N 120.307 120.307 122.445 -2.138 RESID 35 (V): HA 3.780 3.780 3.583 0.197 RESID 35 (V): CA 65.025 65.025 64.966 0.059 RESID 35 (V): CB 31.789 31.789 31.212 0.577 RESID 35 (V): H 7.838 7.838 7.425 0.413 RESID 36 (I): N 116.154 116.154 119.674 -3.520 RESID 36 (I): HA 3.759 3.759 3.989 -0.230 RESID 36 (I): CA 60.576 60.576 63.632 -3.056 RESID 36 (I): CB 39.225 39.225 37.765 1.460 RESID 36 (I): H 7.337 7.337 8.635 -1.298 RESID 37 (D): N 126.730 126.730 119.183 7.547 RESID 37 (D): HA 4.729 4.729 3.701 1.028 RESID 37 (D): CA 51.637 51.637 56.581 -4.944 RESID 37 (D): CB 41.251 41.251 40.150 1.101 RESID 37 (D): H 7.921 7.921 8.246 -0.325 RESID 38 (S): N 113.176 113.176 113.198 -0.022 RESID 38 (S): HA 4.122 4.122 4.657 -0.535 RESID 38 (S): CA 61.062 61.062 58.962 2.100 RESID 39 (L): N 122.521 122.521 124.543 -2.022 RESID 39 (L): HA 4.273 4.273 4.204 0.069 RESID 39 (L): CA 57.370 57.370 57.430 -0.060 RESID 39 (L): CB 41.259 41.259 41.736 -0.477 RESID 39 (L): H 7.675 7.675 7.657 0.018 RESID 40 (G): N 111.971 111.971 106.238 5.733 RESID 40 (G): CA 48.120 48.120 47.133 0.987 RESID 40 (G): H 8.776 8.776 7.717 1.059 RESID 41 (L): N 122.579 122.579 123.909 -1.330 RESID 41 (L): HA 3.845 3.845 4.118 -0.273 RESID 41 (L): CA 58.265 58.265 57.994 0.271 RESID 41 (L): CB 41.579 41.579 42.008 -0.429 RESID 41 (L): H 8.551 8.551 8.510 0.041 RESID 42 (L): N 116.126 116.126 119.230 -3.104 RESID 42 (L): HA 4.009 4.009 3.963 0.045 RESID 42 (L): CA 58.101 58.101 58.456 -0.355 RESID 42 (L): CB 40.947 40.947 41.754 -0.807 RESID 42 (L): H 7.213 7.213 7.823 -0.610 RESID 43 (K): N 119.793 119.793 119.383 0.410 RESID 43 (K): HA 4.282 4.282 4.067 0.215 RESID 43 (K): CA 59.570 59.570 59.846 -0.276 RESID 43 (K): CB 32.537 32.537 32.319 0.218 RESID 43 (K): H 7.664 7.664 7.505 0.159 RESID 44 (V): N 121.147 121.147 120.706 0.441 RESID 44 (V): HA 3.937 3.937 4.066 -0.129 RESID 44 (V): CA 66.818 66.818 67.231 -0.413 RESID 44 (V): CB 31.559 31.559 31.537 0.022 RESID 44 (V): H 8.278 8.278 8.564 -0.286 RESID 45 (I): N 119.222 119.222 120.882 -1.660 RESID 45 (I): HA 3.405 3.405 3.792 -0.387 RESID 45 (I): CA 66.061 66.061 64.438 1.623 RESID 45 (I): CB 38.239 38.239 37.067 1.172 RESID 45 (I): H 8.127 8.127 7.965 0.162 RESID 46 (A): N 121.011 121.011 122.929 -1.918 RESID 46 (A): HA 4.232 4.232 4.168 0.064 RESID 46 (A): CA 54.960 54.960 55.020 -0.060 RESID 46 (A): CB 18.340 18.340 18.653 -0.313 RESID 46 (A): H 7.811 7.811 7.664 0.147 RESID 47 (W): N 121.158 121.158 121.005 0.153 RESID 47 (W): HA 4.235 4.235 4.438 -0.203 RESID 47 (W): CA 61.834 61.834 60.433 1.401 RESID 47 (W): CB 28.220 28.220 29.972 -1.752 RESID 47 (W): H 8.094 8.094 8.524 -0.430 RESID 48 (L): N 118.890 118.890 122.017 -3.127 RESID 48 (L): HA 3.573 3.573 2.781 0.792 RESID 48 (L): CA 58.192 58.192 58.593 -0.401 RESID 48 (L): CB 42.254 42.254 41.671 0.583 RESID 48 (L): H 8.704 8.704 9.153 -0.449 RESID 49 (E): N 118.917 118.917 119.320 -0.403 RESID 49 (E): HA 4.046 4.046 4.071 -0.025 RESID 49 (E): CA 59.708 59.708 59.505 0.203 RESID 49 (E): CB 29.616 29.616 29.131 0.485 RESID 49 (E): H 7.808 7.808 7.855 -0.047 RESID 50 (D): N 119.614 119.614 119.695 -0.081 RESID 50 (D): HA 4.240 4.240 4.381 -0.141 RESID 50 (D): CA 57.009 57.009 56.282 0.727 RESID 50 (D): CB 42.377 42.377 40.838 1.539 RESID 50 (D): H 7.677 7.677 7.413 0.264 RESID 51 (R): N 116.918 116.918 118.082 -1.164 RESID 51 (R): HA 3.725 3.725 3.865 -0.140 RESID 51 (R): CA 56.288 56.288 58.390 -2.102 RESID 51 (R): CB 29.284 29.284 30.198 -0.914 RESID 51 (R): H 8.876 8.876 7.683 1.193 RESID 52 (F): N 112.278 112.278 113.942 -1.664 RESID 52 (F): HA 4.657 4.657 4.549 0.108 RESID 52 (F): CA 57.050 57.050 58.297 -1.247 RESID 52 (F): CB 40.752 40.752 39.650 1.102 RESID 52 (F): H 7.330 7.330 7.766 -0.436 RESID 53 (G): N 109.717 109.717 109.173 0.544 RESID 53 (G): CA 46.646 46.646 45.661 0.985 RESID 53 (G): H 7.411 7.411 8.101 -0.690 RESID 54 (I): N 119.148 119.148 120.171 -1.023 RESID 54 (I): HA 3.943 3.943 4.170 -0.227 RESID 54 (I): CA 60.600 60.600 59.956 0.644 RESID 54 (I): CB 39.509 39.509 39.709 -0.200 RESID 54 (I): H 6.901 6.901 7.299 -0.398 RESID 55 (A): N 129.774 129.774 128.196 1.578 RESID 55 (A): HA 4.402 4.402 4.219 0.183 RESID 55 (A): CA 51.648 51.648 52.724 -1.075 RESID 55 (A): H 8.538 8.538 8.223 0.315 RESID 56 (A): N 126.034 126.034 123.153 2.881 RESID 56 (A): HA 4.273 4.273 4.087 0.186 RESID 56 (A): CA 53.612 53.612 53.669 -0.057 RESID 56 (A): CB 19.122 19.122 18.998 0.124 RESID 56 (A): H 8.620 8.620 8.322 0.298 RESID 57 (D): N 115.649 115.649 115.999 -0.350 RESID 57 (D): HA 4.476 4.476 4.431 0.045 RESID 57 (D): CA 55.170 55.170 54.537 0.633 RESID 57 (D): H 8.321 8.321 8.334 -0.013 RESID 58 (D): N 118.298 118.298 120.034 -1.736 RESID 58 (D): HA 4.668 4.668 4.546 0.122 RESID 58 (D): CA 54.802 54.802 54.436 0.366 RESID 58 (D): H 7.971 7.971 8.240 -0.269 RESID 59 (V): N 118.443 118.443 121.219 -2.776 RESID 59 (V): HA 4.209 4.209 4.533 -0.324 RESID 59 (V): CA 62.070 62.070 59.855 2.215 RESID 59 (V): CB 33.330 33.330 34.799 -1.469 RESID 59 (V): H 7.700 7.700 8.036 -0.336 RESID 60 (E): N 122.777 122.777 121.852 0.925 RESID 60 (E): HA 4.283 4.283 4.460 -0.177 RESID 60 (E): CA 56.318 56.318 56.053 0.265 RESID 60 (E): CB 29.877 29.877 30.180 -0.303 RESID 60 (E): H 8.416 8.416 8.417 -0.001 RESID 61 (L): N 124.910 124.910 126.054 -1.144 RESID 61 (L): HA 4.357 4.357 4.705 -0.348 RESID 61 (L): CA 55.162 55.162 54.251 0.911 RESID 61 (L): CB 41.845 41.845 44.156 -2.311 RESID 61 (L): H 8.249 8.249 8.552 -0.303 RESID 62 (S): N 118.228 118.228 118.745 -0.517 RESID 62 (S): HA 4.816 4.816 4.932 -0.116 RESID 62 (S): CB 63.963 63.963 63.464 0.499 RESID 62 (S): H 8.025 8.025 8.182 -0.157 RESID 63 (P): HA 4.254 4.254 4.538 -0.284 RESID 63 (P): CA 64.894 64.894 65.106 -0.212 RESID 64 (E): N 116.457 116.457 118.494 -2.037 RESID 64 (E): HA 3.867 3.867 4.123 -0.256 RESID 64 (E): CA 58.746 58.746 59.411 -0.665 RESID 64 (E): CB 28.707 28.707 29.028 -0.321 RESID 64 (E): H 8.310 8.310 8.991 -0.681 RESID 65 (H): N 114.998 114.998 119.048 -4.050 RESID 65 (H): HA 4.297 4.297 4.243 0.054 RESID 65 (H): CA 57.365 57.365 58.662 -1.297 RESID 65 (H): CB 29.607 29.607 29.858 -0.251 RESID 65 (H): H 7.324 7.324 7.904 -0.580 RESID 66 (F): N 115.965 115.965 114.996 0.969 RESID 66 (F): HA 4.782 4.782 4.615 0.167 RESID 66 (F): CA 55.666 55.666 58.048 -2.382 RESID 66 (F): CB 38.984 38.984 38.456 0.528 RESID 66 (F): H 7.245 7.245 7.519 -0.274 RESID 67 (R): N 112.179 112.179 118.233 -6.054 RESID 67 (R): HA 4.084 4.084 4.015 0.069 RESID 67 (R): CA 58.291 58.291 58.367 -0.076 RESID 67 (R): CB 31.637 31.637 30.971 0.666 RESID 67 (R): H 6.632 6.632 7.475 -0.843 RESID 68 (S): N 109.181 109.181 108.731 0.450 RESID 68 (S): HA 4.985 4.985 4.630 0.355 RESID 68 (S): CA 55.664 55.664 56.108 -0.444 RESID 68 (S): CB 67.608 67.608 64.666 2.942 RESID 68 (S): H 8.139 8.139 7.437 0.702 RESID 69 (I): N 122.526 122.526 125.653 -3.127 RESID 69 (I): HA 3.682 3.682 3.748 -0.066 RESID 69 (I): CA 66.738 66.738 65.314 1.423 RESID 69 (I): CB 36.988 36.988 37.866 -0.878 RESID 69 (I): H 9.770 9.770 9.066 0.704 RESID 70 (R): N 118.671 118.671 119.170 -0.499 RESID 70 (R): HA 3.968 3.968 3.989 -0.021 RESID 70 (R): CA 60.329 60.329 59.878 0.451 RESID 70 (R): CB 30.300 30.300 29.792 0.508 RESID 70 (R): H 8.860 8.860 7.765 1.095 RESID 71 (S): N 117.722 117.722 115.933 1.789 RESID 71 (S): HA 4.346 4.346 4.106 0.240 RESID 71 (S): CB 62.962 62.962 62.623 0.339 RESID 71 (S): H 8.534 8.534 7.426 1.109 RESID 72 (I): N 127.380 127.380 122.112 5.268 RESID 72 (I): HA 3.925 3.925 3.685 0.240 RESID 72 (I): CA 66.745 66.745 65.175 1.570 RESID 72 (I): CB 37.361 37.361 37.760 -0.399 RESID 72 (I): H 8.789 8.789 7.183 1.606 RESID 73 (D): N 121.443 121.443 121.004 0.439 RESID 73 (D): HA 4.012 4.012 4.281 -0.269 RESID 73 (D): CA 59.100 59.100 57.474 1.626 RESID 73 (D): CB 43.680 43.680 40.558 3.122 RESID 73 (D): H 8.699 8.699 8.076 0.623 RESID 74 (A): N 118.799 118.799 121.901 -3.102 RESID 74 (A): HA 4.039 4.039 4.084 -0.045 RESID 74 (A): CA 55.235 55.235 55.146 0.089 RESID 74 (A): CB 17.949 17.949 18.232 -0.283 RESID 74 (A): H 8.042 8.042 7.752 0.290 RESID 75 (F): N 121.125 121.125 119.538 1.587 RESID 75 (F): HA 4.045 4.045 4.167 -0.122 RESID 75 (F): CA 60.951 60.951 61.698 -0.747 RESID 75 (F): CB 38.871 38.871 39.541 -0.670 RESID 75 (F): H 8.369 8.369 7.631 0.738 RESID 76 (V): N 120.715 120.715 119.430 1.285 RESID 76 (V): HA 2.950 2.950 3.463 -0.513 RESID 76 (V): CA 66.829 66.829 67.424 -0.595 RESID 76 (V): CB 31.227 31.227 31.909 -0.682 RESID 76 (V): H 8.555 8.555 8.413 0.142 RESID 77 (V): N 121.286 121.286 119.149 2.137 RESID 77 (V): HA 3.493 3.493 3.843 -0.350 RESID 77 (V): CA 66.778 66.778 65.710 1.068 RESID 77 (V): CB 31.866 31.866 31.830 0.036 RESID 77 (V): H 8.770 8.770 8.465 0.305 RESID 78 (G): N 106.349 106.349 105.644 0.705 RESID 78 (G): CA 46.632 46.632 46.442 0.190 RESID 78 (G): H 7.976 7.976 7.897 0.079 RESID 79 (A): N 120.998 120.998 121.911 -0.913 RESID 79 (A): HA 4.207 4.207 4.473 -0.266 RESID 79 (A): CA 52.796 52.796 52.475 0.321 RESID 79 (A): CB 19.266 19.266 20.266 -1.000 RESID 79 (A): H 7.647 7.647 7.113 0.534 RESID 80 (T): N 107.402 107.402 115.369 -7.967 RESID 80 (T): HA 4.454 4.454 4.340 0.114 RESID 80 (T): CA 61.337 61.337 62.134 -0.797 RESID 80 (T): CB 70.703 70.703 71.169 -0.466 RESID 80 (T): H 7.469 7.469 8.254 -0.785 RESID 81 (T): N 119.746 119.746 120.021 -0.275 RESID 81 (T): HA 4.668 4.668 4.617 0.051 RESID 81 (T): CA 60.448 60.448 58.136 2.312 RESID 81 (T): CB 70.062 70.062 69.436 0.626 RESID 81 (T): H 7.684 7.684 8.265 -0.581 RESID 82 (P): HA 4.699 4.699 4.751 -0.052 RESID 82 (P): CA 61.610 61.610 61.532 0.078 RESID 82 (P): CB 31.004 31.004 30.767 0.237 RESID 83 (P): HA 4.473 4.473 4.476 -0.003 RESID 83 (P): CA 62.811 62.811 62.972 -0.161 RESID 83 (P): CB 32.081 32.081 32.650 -0.569 RESID 84 (V): N 120.611 120.611 120.124 0.487 RESID 84 (V): HA 4.047 4.047 4.669 -0.622 RESID 84 (V): CA 62.313 62.313 60.260 2.053 RESID 84 (V): CB 32.872 32.872 34.318 -1.446 RESID 84 (V): H 8.240 8.240 8.364 -0.124 RESID 85 (E): N 125.076 125.076 127.408 -2.332 RESID 85 (E): H 8.434 8.434 8.426 0.008 RESID 86 (A): N 126.280 126.280 123.588 2.692 RESID 86 (A): CA 52.288 52.288 52.765 -0.477 RESID 86 (A): H 8.340 8.340 8.313 0.027 RESID 87 (K): N 121.709 121.709 122.176 -0.467 RESID 87 (K): CB 33.204 33.204 32.599 0.605 RESID 87 (K): H 8.334 8.334 8.477 -0.143 RESID 88 (L): N 125.379 125.379 119.250 6.129 RESID 88 (L): HA 0.000 0.000 4.429 -4.429 RESID 88 (L): H 8.435 8.435 7.673 0.762 N HA C CA CB H RESID 3 (H): 4.581 0.403 ----- -0.532 -0.881 2.002 RESID 4 (A): -1.136 -0.151 ----- 1.251 0.303 -0.269 RESID 5 (S): -1.482 0.161 ----- 0.316 -0.387 0.411 RESID 6 (V): 0.766 0.319 ----- 0.577 1.711 0.434 RESID 7 (I): 0.519 0.578 ----- -0.842 1.391 0.904 RESID 8 (A): -0.192 -0.097 ----- 0.740 0.764 0.843 RESID 9 (Q): -4.125 -0.189 ----- 0.128 -1.046 -0.149 RESID 10 (F): -1.193 -0.123 ----- -0.503 -0.574 -1.561 RESID 11 (V): -0.761 -0.389 ----- -0.701 -0.160 -0.032 RESID 12 (V): 1.781 -0.162 ----- 0.045 0.291 0.287 RESID 13 (E): -2.722 -0.149 ----- 0.025 0.434 -0.390 RESID 14 (E): -4.118 0.111 ----- -0.870 0.146 0.330 RESID 15 (F): 0.240 0.224 ----- 2.748 3.945 0.527 RESID 16 (L): 0.185 0.198 ----- -0.634 3.200 0.166 RESID 17 (P): ----- -0.054 ----- 2.191 ----- ----- RESID 18 (D): -2.198 -0.046 ----- ----- 0.143 -0.044 RESID 19 (V): 2.919 0.033 ----- 0.605 -0.471 0.379 RESID 20 (A): -1.193 -0.012 ----- 0.082 -0.891 0.318 RESID 21 (P): ----- -0.038 ----- 0.504 -0.587 ----- RESID 22 (A): 0.406 -0.049 ----- -0.018 0.361 0.224 RESID 23 (D): -1.873 -0.093 ----- 0.534 -0.225 -0.394 RESID 24 (V): 0.305 -0.286 ----- 1.124 -1.516 -0.296 RESID 25 (D): 1.100 -0.078 ----- 0.281 ----- -0.352 RESID 26 (V): 2.373 0.252 ----- 0.637 -0.288 0.613 RESID 27 (D): -1.906 0.480 ----- 0.031 2.061 0.743 RESID 28 (L): 2.232 -0.452 ----- 1.005 -0.279 -0.229 RESID 29 (D): 0.431 0.113 ----- ----- ----- 0.114 RESID 30 (L): 9.598 -0.487 ----- 0.146 0.560 1.494 RESID 31 (V): -1.401 0.593 ----- -2.360 1.201 0.254 RESID 32 (D): 4.739 -0.012 ----- 0.167 0.698 1.253 RESID 33 (N): -6.332 0.075 ----- 1.074 1.064 -0.569 RESID 34 (G): -2.802 ----- ----- -0.472 ----- -1.053 RESID 35 (V): -2.138 0.197 ----- 0.059 0.577 0.413 RESID 36 (I): -3.520 -0.230 ----- -3.056 1.460 -1.298 RESID 37 (D): 7.547 1.028 ----- -4.944 1.101 -0.325 RESID 38 (S): -0.022 -0.535 ----- 2.100 ----- ----- RESID 39 (L): -2.022 0.069 ----- -0.060 -0.477 0.018 RESID 40 (G): 5.733 ----- ----- 0.987 ----- 1.059 RESID 41 (L): -1.330 -0.273 ----- 0.271 -0.429 0.041 RESID 42 (L): -3.104 0.045 ----- -0.355 -0.807 -0.610 RESID 43 (K): 0.410 0.215 ----- -0.276 0.218 0.159 RESID 44 (V): 0.441 -0.129 ----- -0.413 0.022 -0.286 RESID 45 (I): -1.660 -0.387 ----- 1.623 1.172 0.162 RESID 46 (A): -1.918 0.064 ----- -0.060 -0.313 0.147 RESID 47 (W): 0.153 -0.203 ----- 1.401 -1.752 -0.430 RESID 48 (L): -3.127 0.792 ----- -0.401 0.583 -0.449 RESID 49 (E): -0.403 -0.025 ----- 0.203 0.485 -0.047 RESID 50 (D): -0.081 -0.141 ----- 0.727 1.539 0.264 RESID 51 (R): -1.164 -0.140 ----- -2.102 -0.914 1.193 RESID 52 (F): -1.664 0.108 ----- -1.247 1.102 -0.436 RESID 53 (G): 0.544 ----- ----- 0.985 ----- -0.690 RESID 54 (I): -1.023 -0.227 ----- 0.644 -0.200 -0.398 RESID 55 (A): 1.578 0.183 ----- -1.075 ----- 0.315 RESID 56 (A): 2.881 0.186 ----- -0.057 0.124 0.298 RESID 57 (D): -0.350 0.045 ----- 0.633 ----- -0.013 RESID 58 (D): -1.736 0.122 ----- 0.366 ----- -0.269 RESID 59 (V): -2.776 -0.324 ----- 2.215 -1.469 -0.336 RESID 60 (E): 0.925 -0.177 ----- 0.265 -0.303 -0.001 RESID 61 (L): -1.144 -0.348 ----- 0.911 -2.311 -0.303 RESID 62 (S): -0.517 -0.116 ----- ----- 0.499 -0.157 RESID 63 (P): ----- -0.284 ----- -0.212 ----- ----- RESID 64 (E): -2.037 -0.256 ----- -0.665 -0.321 -0.681 RESID 65 (H): -4.050 0.054 ----- -1.297 -0.251 -0.580 RESID 66 (F): 0.969 0.167 ----- -2.382 0.528 -0.274 RESID 67 (R): -6.054 0.069 ----- -0.076 0.666 -0.843 RESID 68 (S): 0.450 0.355 ----- -0.444 2.942 0.702 RESID 69 (I): -3.127 -0.066 ----- 1.423 -0.878 0.704 RESID 70 (R): -0.499 -0.021 ----- 0.451 0.508 1.095 RESID 71 (S): 1.789 0.240 ----- ----- 0.339 1.109 RESID 72 (I): 5.268 0.240 ----- 1.570 -0.399 1.606 RESID 73 (D): 0.439 -0.269 ----- 1.626 3.122 0.623 RESID 74 (A): -3.102 -0.045 ----- 0.089 -0.283 0.290 RESID 75 (F): 1.587 -0.122 ----- -0.747 -0.670 0.738 RESID 76 (V): 1.285 -0.513 ----- -0.595 -0.682 0.142 RESID 77 (V): 2.137 -0.350 ----- 1.068 0.036 0.305 RESID 78 (G): 0.705 ----- ----- 0.190 ----- 0.079 RESID 79 (A): -0.913 -0.266 ----- 0.321 -1.000 0.534 RESID 80 (T): -7.967 0.114 ----- -0.797 -0.466 -0.785 RESID 81 (T): -0.275 0.051 ----- 2.312 0.626 -0.581 RESID 82 (P): ----- -0.052 ----- 0.078 0.237 ----- RESID 83 (P): ----- -0.003 ----- -0.161 -0.569 ----- RESID 84 (V): 0.487 -0.622 ----- 2.053 -1.446 -0.124 RESID 85 (E): -2.332 ----- ----- ----- ----- 0.008 RESID 86 (A): 2.692 ----- ----- -0.477 ----- 0.027 RESID 87 (K): -0.467 ----- ----- ----- 0.605 -0.143 RESID 88 (L): 6.129 -4.429 ----- ----- ----- 0.762 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 82 Average Difference: 0.160 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.571 ppm Count: 80 Average Difference: 0.069 +/- 0.570 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 80 Average Difference: -0.118 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 72 Average Difference: -0.203 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 81 Average Difference: -0.120 +/- 0.646 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 118.790 4.981 RESID 2 (Q): HA 4.130 4.130 4.028 0.102 RESID 2 (Q): CA 57.549 57.549 56.694 0.855 RESID 2 (Q): CB 30.162 30.162 27.061 3.101 RESID 2 (Q): H 9.634 9.634 8.553 1.081 RESID 3 (H): N 119.013 119.013 112.416 6.597 RESID 3 (H): HA 5.184 5.184 4.076 1.108 RESID 3 (H): CA 55.003 55.003 56.493 -1.490 RESID 3 (H): CB 31.088 31.088 29.262 1.826 RESID 3 (H): H 9.946 9.946 8.522 1.424 RESID 4 (A): N 122.550 122.550 122.094 0.456 RESID 4 (A): HA 3.891 3.891 4.031 -0.140 RESID 4 (A): CA 56.560 56.560 54.922 1.637 RESID 4 (A): CB 18.792 18.792 18.667 0.125 RESID 4 (A): H 7.524 7.524 8.608 -1.084 RESID 5 (S): N 112.310 112.310 113.474 -1.164 RESID 5 (S): HA 4.295 4.295 4.182 0.113 RESID 5 (S): CA 62.089 62.089 61.642 0.447 RESID 5 (S): CB 62.421 62.421 62.332 0.089 RESID 5 (S): H 8.772 8.772 8.477 0.295 RESID 6 (V): N 122.625 122.625 121.635 0.990 RESID 6 (V): HA 4.111 4.111 3.719 0.392 RESID 6 (V): CA 65.708 65.708 66.040 -0.332 RESID 6 (V): CB 32.740 32.740 31.818 0.922 RESID 6 (V): H 7.657 7.657 7.375 0.282 RESID 7 (I): N 121.536 121.536 120.279 1.257 RESID 7 (I): HA 4.226 4.226 3.757 0.469 RESID 7 (I): CA 65.293 65.293 65.588 -0.295 RESID 7 (I): CB 38.631 38.631 37.534 1.097 RESID 7 (I): H 8.526 8.526 7.447 1.079 RESID 8 (A): N 121.229 121.229 121.958 -0.729 RESID 8 (A): HA 3.896 3.896 4.045 -0.149 RESID 8 (A): CA 56.242 56.242 55.634 0.608 RESID 8 (A): CB 18.731 18.731 18.224 0.507 RESID 8 (A): H 8.946 8.946 8.655 0.291 RESID 9 (Q): N 114.998 114.998 118.977 -3.979 RESID 9 (Q): HA 3.873 3.873 4.037 -0.164 RESID 9 (Q): CA 58.959 58.959 58.242 0.717 RESID 9 (Q): CB 27.813 27.813 28.143 -0.331 RESID 9 (Q): H 7.731 7.731 8.465 -0.734 RESID 10 (F): N 120.075 120.075 121.686 -1.611 RESID 10 (F): HA 4.078 4.078 4.222 -0.144 RESID 10 (F): CA 60.853 60.853 61.286 -0.433 RESID 10 (F): CB 38.823 38.823 39.355 -0.532 RESID 10 (F): H 7.299 7.299 8.570 -1.271 RESID 11 (V): N 117.458 117.458 118.758 -1.300 RESID 11 (V): HA 3.307 3.307 3.618 -0.311 RESID 11 (V): CA 66.444 66.444 67.279 -0.835 RESID 11 (V): CB 31.688 31.688 32.081 -0.393 RESID 11 (V): H 8.363 8.363 8.434 -0.071 RESID 12 (V): N 117.722 117.722 119.876 -2.154 RESID 12 (V): HA 3.747 3.747 2.828 0.919 RESID 12 (V): CA 65.919 65.919 65.829 0.090 RESID 12 (V): CB 31.267 31.267 31.076 0.191 RESID 12 (V): H 8.289 8.289 8.268 0.021 RESID 13 (E): N 117.827 117.827 119.670 -1.843 RESID 13 (E): HA 3.742 3.742 3.768 -0.026 RESID 13 (E): CA 59.193 59.193 59.075 0.118 RESID 13 (E): CB 29.494 29.494 29.106 0.388 RESID 13 (E): H 7.758 7.758 8.237 -0.479 RESID 14 (E): N 113.425 113.425 120.282 -6.857 RESID 14 (E): HA 3.772 3.772 4.039 -0.267 RESID 14 (E): CA 56.607 56.607 58.372 -1.765 RESID 14 (E): CB 29.499 29.499 30.128 -0.629 RESID 14 (E): H 7.604 7.604 7.622 -0.018 RESID 15 (F): N 114.097 114.097 114.206 -0.109 RESID 15 (F): HA 4.941 4.941 4.743 0.198 RESID 15 (F): CA 57.993 57.993 55.410 2.583 RESID 15 (F): CB 41.992 41.992 39.403 2.589 RESID 15 (F): H 7.916 7.916 7.401 0.515 RESID 16 (L): N 121.405 121.405 121.496 -0.091 RESID 16 (L): HA 4.967 4.967 4.361 0.606 RESID 16 (L): CA 52.317 52.317 53.021 -0.704 RESID 16 (L): CB 44.735 44.735 41.505 3.230 RESID 16 (L): H 8.046 8.046 7.323 0.723 RESID 17 (P): HA 4.374 4.374 4.468 -0.094 RESID 17 (P): CA 64.665 64.665 62.468 2.197 RESID 18 (D): N 116.413 116.413 117.885 -1.472 RESID 18 (D): HA 4.584 4.584 4.468 0.116 RESID 18 (D): CB 40.590 40.590 40.207 0.383 RESID 18 (D): H 8.415 8.415 8.440 -0.025 RESID 19 (V): N 122.077 122.077 118.667 3.410 RESID 19 (V): HA 4.113 4.113 4.092 0.021 RESID 19 (V): CA 61.347 61.347 60.511 0.836 RESID 19 (V): CB 33.387 33.387 33.701 -0.314 RESID 19 (V): H 7.771 7.771 7.310 0.461 RESID 20 (A): N 129.197 129.197 129.973 -0.776 RESID 20 (A): HA 4.588 4.588 4.496 0.092 RESID 20 (A): CA 50.228 50.228 50.299 -0.071 RESID 20 (A): CB 17.423 17.423 18.290 -0.867 RESID 20 (A): H 8.765 8.765 8.269 0.496 RESID 21 (P): HA 4.074 4.074 4.066 0.008 RESID 21 (P): CA 66.141 66.141 65.605 0.536 RESID 21 (P): CB 31.338 31.338 31.703 -0.365 RESID 22 (A): N 115.949 115.949 117.403 -1.454 RESID 22 (A): HA 4.117 4.117 4.165 -0.048 RESID 22 (A): CA 53.783 53.783 54.104 -0.321 RESID 22 (A): CB 18.752 18.752 18.458 0.294 RESID 22 (A): H 8.074 8.074 7.916 0.158 RESID 23 (D): N 115.451 115.451 117.123 -1.672 RESID 23 (D): HA 4.652 4.652 4.824 -0.172 RESID 23 (D): CA 54.444 54.444 53.797 0.647 RESID 23 (D): CB 41.140 41.140 41.437 -0.297 RESID 23 (D): H 8.023 8.023 8.243 -0.220 RESID 24 (V): N 121.382 121.382 120.695 0.687 RESID 24 (V): HA 3.828 3.828 4.141 -0.313 RESID 24 (V): CA 62.311 62.311 61.135 1.176 RESID 24 (V): CB 31.864 31.864 33.667 -1.803 RESID 24 (V): H 7.072 7.072 7.218 -0.146 RESID 25 (D): N 129.258 129.258 128.805 0.453 RESID 25 (D): HA 4.572 4.572 4.616 -0.044 RESID 25 (D): CA 54.470 54.470 54.220 0.250 RESID 25 (D): H 8.499 8.499 8.813 -0.314 RESID 26 (V): N 121.736 121.736 119.995 1.741 RESID 26 (V): HA 4.108 4.108 3.864 0.244 RESID 26 (V): CA 64.476 64.476 63.238 1.238 RESID 26 (V): CB 31.217 31.217 31.495 -0.278 RESID 26 (V): H 8.566 8.566 7.930 0.636 RESID 27 (D): N 116.233 116.233 117.708 -1.475 RESID 27 (D): HA 5.154 5.154 4.673 0.481 RESID 27 (D): CA 54.123 54.123 54.243 -0.120 RESID 27 (D): CB 42.592 42.592 40.570 2.022 RESID 27 (D): H 8.638 8.638 7.981 0.657 RESID 28 (L): N 125.046 125.046 122.472 2.574 RESID 28 (L): HA 4.026 4.026 4.456 -0.430 RESID 28 (L): CA 55.867 55.867 54.697 1.170 RESID 28 (L): CB 43.408 43.408 43.586 -0.178 RESID 28 (L): H 7.389 7.389 7.492 -0.103 RESID 29 (D): N 125.807 125.807 125.299 0.508 RESID 29 (D): HA 4.831 4.831 4.723 0.108 RESID 29 (D): H 8.731 8.731 8.598 0.133 RESID 30 (L): N 130.007 130.007 121.280 8.727 RESID 30 (L): HA 3.898 3.898 4.453 -0.555 RESID 30 (L): CA 56.419 56.419 56.135 0.284 RESID 30 (L): CB 42.123 42.123 41.580 0.543 RESID 30 (L): H 9.744 9.744 8.517 1.227 RESID 31 (V): N 121.093 121.093 122.221 -1.128 RESID 31 (V): HA 4.226 4.226 3.627 0.599 RESID 31 (V): CA 64.391 64.391 65.932 -1.541 RESID 31 (V): CB 32.181 32.181 31.291 0.890 RESID 31 (V): H 8.166 8.166 7.837 0.329 RESID 32 (D): N 124.657 124.657 119.547 5.110 RESID 32 (D): HA 4.364 4.364 4.364 -0.000 RESID 32 (D): CA 57.119 57.119 56.715 0.404 RESID 32 (D): CB 40.760 40.760 40.629 0.131 RESID 32 (D): H 9.365 9.365 8.033 1.332 RESID 33 (N): N 111.260 111.260 117.624 -6.364 RESID 33 (N): HA 4.740 4.740 4.547 0.193 RESID 33 (N): CA 53.812 53.812 52.591 1.221 RESID 33 (N): CB 39.106 39.106 37.611 1.495 RESID 33 (N): H 7.423 7.423 7.890 -0.467 RESID 34 (G): N 106.935 106.935 109.308 -2.373 RESID 34 (G): CA 46.624 46.624 46.915 -0.291 RESID 34 (G): H 7.648 7.648 8.515 -0.867 RESID 35 (V): N 120.307 120.307 122.784 -2.477 RESID 35 (V): HA 3.780 3.780 3.470 0.310 RESID 35 (V): CA 65.025 65.025 65.465 -0.439 RESID 35 (V): CB 31.789 31.789 31.669 0.119 RESID 35 (V): H 7.838 7.838 7.319 0.519 RESID 36 (I): N 116.154 116.154 119.285 -3.131 RESID 36 (I): HA 3.759 3.759 3.664 0.095 RESID 36 (I): CA 60.576 60.576 63.629 -3.053 RESID 36 (I): CB 39.225 39.225 37.628 1.597 RESID 36 (I): H 7.337 7.337 8.429 -1.092 RESID 37 (D): N 126.730 126.730 120.470 6.260 RESID 37 (D): HA 4.729 4.729 3.697 1.032 RESID 37 (D): CA 51.637 51.637 56.653 -5.016 RESID 37 (D): CB 41.251 41.251 40.086 1.165 RESID 37 (D): H 7.921 7.921 8.204 -0.283 RESID 38 (S): N 113.176 113.176 113.858 -0.682 RESID 38 (S): HA 4.122 4.122 4.514 -0.392 RESID 38 (S): CA 61.062 61.062 59.788 1.274 RESID 39 (L): N 122.521 122.521 122.872 -0.351 RESID 39 (L): HA 4.273 4.273 4.166 0.107 RESID 39 (L): CA 57.370 57.370 57.779 -0.409 RESID 39 (L): CB 41.259 41.259 41.141 0.118 RESID 39 (L): H 7.675 7.675 7.725 -0.050 RESID 40 (G): N 111.971 111.971 106.769 5.202 RESID 40 (G): CA 48.120 48.120 46.872 1.248 RESID 40 (G): H 8.776 8.776 7.520 1.256 RESID 41 (L): N 122.579 122.579 123.526 -0.947 RESID 41 (L): HA 3.845 3.845 4.117 -0.272 RESID 41 (L): CA 58.265 58.265 57.753 0.512 RESID 41 (L): CB 41.579 41.579 42.016 -0.437 RESID 41 (L): H 8.551 8.551 8.406 0.145 RESID 42 (L): N 116.126 116.126 119.292 -3.166 RESID 42 (L): HA 4.009 4.009 3.935 0.074 RESID 42 (L): CA 58.101 58.101 58.518 -0.417 RESID 42 (L): CB 40.947 40.947 41.699 -0.752 RESID 42 (L): H 7.213 7.213 8.001 -0.788 RESID 43 (K): N 119.793 119.793 119.320 0.473 RESID 43 (K): HA 4.282 4.282 4.043 0.239 RESID 43 (K): CA 59.570 59.570 60.007 -0.437 RESID 43 (K): CB 32.537 32.537 32.312 0.225 RESID 43 (K): H 7.664 7.664 7.452 0.212 RESID 44 (V): N 121.147 121.147 120.745 0.402 RESID 44 (V): HA 3.937 3.937 4.031 -0.094 RESID 44 (V): CA 66.818 66.818 67.118 -0.300 RESID 44 (V): CB 31.559 31.559 31.930 -0.371 RESID 44 (V): H 8.278 8.278 8.358 -0.080 RESID 45 (I): N 119.222 119.222 120.487 -1.265 RESID 45 (I): HA 3.405 3.405 3.777 -0.372 RESID 45 (I): CA 66.061 66.061 65.000 1.061 RESID 45 (I): CB 38.239 38.239 37.420 0.819 RESID 45 (I): H 8.127 8.127 7.972 0.155 RESID 46 (A): N 121.011 121.011 122.978 -1.967 RESID 46 (A): HA 4.232 4.232 4.149 0.083 RESID 46 (A): CA 54.960 54.960 55.046 -0.086 RESID 46 (A): CB 18.340 18.340 18.557 -0.217 RESID 46 (A): H 7.811 7.811 7.832 -0.021 RESID 47 (W): N 121.158 121.158 121.024 0.134 RESID 47 (W): HA 4.235 4.235 4.426 -0.191 RESID 47 (W): CA 61.834 61.834 60.743 1.091 RESID 47 (W): CB 28.220 28.220 29.759 -1.539 RESID 47 (W): H 8.094 8.094 8.612 -0.518 RESID 48 (L): N 118.890 118.890 121.205 -2.315 RESID 48 (L): HA 3.573 3.573 3.005 0.568 RESID 48 (L): CA 58.192 58.192 58.274 -0.082 RESID 48 (L): CB 42.254 42.254 41.627 0.627 RESID 48 (L): H 8.704 8.704 8.819 -0.115 RESID 49 (E): N 118.917 118.917 119.050 -0.133 RESID 49 (E): HA 4.046 4.046 4.009 0.037 RESID 49 (E): CA 59.708 59.708 59.702 0.006 RESID 49 (E): CB 29.616 29.616 29.392 0.224 RESID 49 (E): H 7.808 7.808 8.077 -0.269 RESID 50 (D): N 119.614 119.614 119.786 -0.172 RESID 50 (D): HA 4.240 4.240 4.400 -0.160 RESID 50 (D): CA 57.009 57.009 56.589 0.420 RESID 50 (D): CB 42.377 42.377 40.705 1.672 RESID 50 (D): H 7.677 7.677 7.717 -0.040 RESID 51 (R): N 116.918 116.918 117.086 -0.168 RESID 51 (R): HA 3.725 3.725 4.028 -0.303 RESID 51 (R): CA 56.288 56.288 57.955 -1.667 RESID 51 (R): CB 29.284 29.284 30.818 -1.534 RESID 51 (R): H 8.876 8.876 7.263 1.613 RESID 52 (F): N 112.278 112.278 115.168 -2.890 RESID 52 (F): HA 4.657 4.657 4.590 0.067 RESID 52 (F): CA 57.050 57.050 58.376 -1.326 RESID 52 (F): CB 40.752 40.752 39.499 1.253 RESID 52 (F): H 7.330 7.330 7.951 -0.621 RESID 53 (G): N 109.717 109.717 109.026 0.691 RESID 53 (G): CA 46.646 46.646 45.596 1.050 RESID 53 (G): H 7.411 7.411 8.280 -0.869 RESID 54 (I): N 119.148 119.148 120.450 -1.302 RESID 54 (I): HA 3.943 3.943 4.080 -0.137 RESID 54 (I): CA 60.600 60.600 60.468 0.132 RESID 54 (I): CB 39.509 39.509 39.093 0.416 RESID 54 (I): H 6.901 6.901 7.404 -0.503 RESID 55 (A): N 129.774 129.774 128.360 1.414 RESID 55 (A): HA 4.402 4.402 4.243 0.159 RESID 55 (A): CA 51.648 51.648 52.632 -0.984 RESID 55 (A): H 8.538 8.538 8.333 0.205 RESID 56 (A): N 126.034 126.034 123.750 2.284 RESID 56 (A): HA 4.273 4.273 4.137 0.136 RESID 56 (A): CA 53.612 53.612 53.417 0.195 RESID 56 (A): CB 19.122 19.122 19.018 0.103 RESID 56 (A): H 8.620 8.620 8.348 0.272 RESID 57 (D): N 115.649 115.649 116.025 -0.376 RESID 57 (D): HA 4.476 4.476 4.443 0.033 RESID 57 (D): CA 55.170 55.170 54.557 0.613 RESID 57 (D): H 8.321 8.321 8.347 -0.026 RESID 58 (D): N 118.298 118.298 119.700 -1.402 RESID 58 (D): HA 4.668 4.668 4.548 0.120 RESID 58 (D): CA 54.802 54.802 54.533 0.269 RESID 58 (D): H 7.971 7.971 8.367 -0.396 RESID 59 (V): N 118.443 118.443 123.343 -4.900 RESID 59 (V): HA 4.209 4.209 4.400 -0.191 RESID 59 (V): CA 62.070 62.070 59.787 2.283 RESID 59 (V): CB 33.330 33.330 34.521 -1.191 RESID 59 (V): H 7.700 7.700 8.024 -0.324 RESID 60 (E): N 122.777 122.777 122.175 0.602 RESID 60 (E): HA 4.283 4.283 4.490 -0.207 RESID 60 (E): CA 56.318 56.318 56.058 0.260 RESID 60 (E): CB 29.877 29.877 29.958 -0.081 RESID 60 (E): H 8.416 8.416 8.393 0.023 RESID 61 (L): N 124.910 124.910 125.919 -1.009 RESID 61 (L): HA 4.357 4.357 4.762 -0.405 RESID 61 (L): CA 55.162 55.162 54.094 1.068 RESID 61 (L): CB 41.845 41.845 43.871 -2.026 RESID 61 (L): H 8.249 8.249 8.578 -0.329 RESID 62 (S): N 118.228 118.228 118.403 -0.175 RESID 62 (S): HA 4.816 4.816 4.941 -0.124 RESID 62 (S): CB 63.963 63.963 63.575 0.388 RESID 62 (S): H 8.025 8.025 8.173 -0.148 RESID 63 (P): HA 4.254 4.254 4.544 -0.290 RESID 63 (P): CA 64.894 64.894 64.917 -0.023 RESID 64 (E): N 116.457 116.457 118.531 -2.074 RESID 64 (E): HA 3.867 3.867 4.122 -0.255 RESID 64 (E): CA 58.746 58.746 59.422 -0.676 RESID 64 (E): CB 28.707 28.707 28.999 -0.292 RESID 64 (E): H 8.310 8.310 8.998 -0.688 RESID 65 (H): N 114.998 114.998 119.289 -4.291 RESID 65 (H): HA 4.297 4.297 4.220 0.077 RESID 65 (H): CA 57.365 57.365 58.358 -0.993 RESID 65 (H): CB 29.607 29.607 29.658 -0.051 RESID 65 (H): H 7.324 7.324 7.790 -0.466 RESID 66 (F): N 115.965 115.965 114.950 1.015 RESID 66 (F): HA 4.782 4.782 4.537 0.245 RESID 66 (F): CA 55.666 55.666 58.298 -2.632 RESID 66 (F): CB 38.984 38.984 38.519 0.465 RESID 66 (F): H 7.245 7.245 7.524 -0.279 RESID 67 (R): N 112.179 112.179 118.325 -6.146 RESID 67 (R): HA 4.084 4.084 3.999 0.085 RESID 67 (R): CA 58.291 58.291 57.895 0.396 RESID 67 (R): CB 31.637 31.637 30.776 0.861 RESID 67 (R): H 6.632 6.632 7.558 -0.926 RESID 68 (S): N 109.181 109.181 109.619 -0.438 RESID 68 (S): HA 4.985 4.985 4.734 0.251 RESID 68 (S): CA 55.664 55.664 56.267 -0.603 RESID 68 (S): CB 67.608 67.608 66.520 1.088 RESID 68 (S): H 8.139 8.139 7.315 0.824 RESID 69 (I): N 122.526 122.526 122.341 0.185 RESID 69 (I): HA 3.682 3.682 3.764 -0.082 RESID 69 (I): CA 66.738 66.738 65.025 1.713 RESID 69 (I): CB 36.988 36.988 37.792 -0.804 RESID 69 (I): H 9.770 9.770 9.015 0.755 RESID 70 (R): N 118.671 118.671 119.084 -0.413 RESID 70 (R): HA 3.968 3.968 4.202 -0.234 RESID 70 (R): CA 60.329 60.329 59.437 0.892 RESID 70 (R): CB 30.300 30.300 29.739 0.561 RESID 70 (R): H 8.860 8.860 8.411 0.449 RESID 71 (S): N 117.722 117.722 115.649 2.073 RESID 71 (S): HA 4.346 4.346 4.116 0.230 RESID 71 (S): CB 62.962 62.962 62.150 0.812 RESID 71 (S): H 8.534 8.534 7.604 0.930 RESID 72 (I): N 127.380 127.380 122.397 4.983 RESID 72 (I): HA 3.925 3.925 3.894 0.031 RESID 72 (I): CA 66.745 66.745 64.528 2.217 RESID 72 (I): CB 37.361 37.361 37.788 -0.427 RESID 72 (I): H 8.789 8.789 7.070 1.719 RESID 73 (D): N 121.443 121.443 120.282 1.161 RESID 73 (D): HA 4.012 4.012 4.365 -0.353 RESID 73 (D): CA 59.100 59.100 57.526 1.574 RESID 73 (D): CB 43.680 43.680 39.938 3.742 RESID 73 (D): H 8.699 8.699 7.734 0.965 RESID 74 (A): N 118.799 118.799 122.272 -3.473 RESID 74 (A): HA 4.039 4.039 4.080 -0.041 RESID 74 (A): CA 55.235 55.235 55.362 -0.127 RESID 74 (A): CB 17.949 17.949 18.321 -0.372 RESID 74 (A): H 8.042 8.042 7.723 0.319 RESID 75 (F): N 121.125 121.125 119.517 1.608 RESID 75 (F): HA 4.045 4.045 4.173 -0.128 RESID 75 (F): CA 60.951 60.951 61.307 -0.356 RESID 75 (F): CB 38.871 38.871 39.267 -0.396 RESID 75 (F): H 8.369 8.369 7.607 0.762 RESID 76 (V): N 120.715 120.715 118.930 1.785 RESID 76 (V): HA 2.950 2.950 3.638 -0.688 RESID 76 (V): CA 66.829 66.829 66.392 0.437 RESID 76 (V): CB 31.227 31.227 31.159 0.068 RESID 76 (V): H 8.555 8.555 7.975 0.580 RESID 77 (V): N 121.286 121.286 119.901 1.385 RESID 77 (V): HA 3.493 3.493 3.949 -0.456 RESID 77 (V): CA 66.778 66.778 64.750 2.028 RESID 77 (V): CB 31.866 31.866 31.208 0.658 RESID 77 (V): H 8.770 8.770 8.464 0.306 RESID 78 (G): N 106.349 106.349 106.136 0.213 RESID 78 (G): CA 46.632 46.632 46.445 0.187 RESID 78 (G): H 7.976 7.976 7.932 0.044 RESID 79 (A): N 120.998 120.998 122.261 -1.263 RESID 79 (A): HA 4.207 4.207 4.397 -0.190 RESID 79 (A): CA 52.796 52.796 52.590 0.206 RESID 79 (A): CB 19.266 19.266 20.270 -1.004 RESID 79 (A): H 7.647 7.647 7.131 0.516 RESID 80 (T): N 107.402 107.402 114.931 -7.529 RESID 80 (T): HA 4.454 4.454 4.304 0.150 RESID 80 (T): CA 61.337 61.337 62.058 -0.721 RESID 80 (T): CB 70.703 70.703 71.003 -0.300 RESID 80 (T): H 7.469 7.469 8.181 -0.712 RESID 81 (T): N 119.746 119.746 119.685 0.061 RESID 81 (T): HA 4.668 4.668 4.662 0.006 RESID 81 (T): CA 60.448 60.448 58.378 2.070 RESID 81 (T): CB 70.062 70.062 68.960 1.102 RESID 81 (T): H 7.684 7.684 8.318 -0.634 RESID 82 (P): HA 4.699 4.699 4.456 0.243 RESID 82 (P): CA 61.610 61.610 61.697 -0.087 RESID 82 (P): CB 31.004 31.004 30.310 0.694 RESID 83 (P): HA 4.473 4.473 4.239 0.234 RESID 83 (P): CA 62.811 62.811 62.633 0.178 RESID 83 (P): CB 32.081 32.081 31.967 0.114 RESID 84 (V): N 120.611 120.611 118.561 2.050 RESID 84 (V): HA 4.047 4.047 4.233 -0.186 RESID 84 (V): CA 62.313 62.313 62.556 -0.242 RESID 84 (V): CB 32.872 32.872 32.950 -0.078 RESID 84 (V): H 8.240 8.240 8.051 0.189 RESID 85 (E): N 125.076 125.076 126.589 -1.513 RESID 85 (E): H 8.434 8.434 8.545 -0.111 RESID 86 (A): N 126.280 126.280 123.461 2.819 RESID 86 (A): CA 52.288 52.288 52.556 -0.268 RESID 86 (A): H 8.340 8.340 8.540 -0.200 RESID 87 (K): N 121.709 121.709 124.300 -2.591 RESID 87 (K): CB 33.204 33.204 32.527 0.677 RESID 87 (K): H 8.334 8.334 8.816 -0.482 RESID 88 (L): N 125.379 125.379 116.959 8.420 RESID 88 (L): HA 0.000 0.000 4.195 -4.195 RESID 88 (L): H 8.435 8.435 7.997 0.438 N HA C CA CB H RESID 3 (H): 6.597 1.108 ----- -1.490 1.826 1.424 RESID 4 (A): 0.456 -0.140 ----- 1.637 0.125 -1.084 RESID 5 (S): -1.164 0.113 ----- 0.447 0.089 0.295 RESID 6 (V): 0.990 0.392 ----- -0.332 0.922 0.282 RESID 7 (I): 1.257 0.469 ----- -0.295 1.097 1.079 RESID 8 (A): -0.729 -0.149 ----- 0.608 0.507 0.291 RESID 9 (Q): -3.979 -0.164 ----- 0.717 -0.331 -0.734 RESID 10 (F): -1.611 -0.144 ----- -0.433 -0.532 -1.271 RESID 11 (V): -1.300 -0.311 ----- -0.835 -0.393 -0.071 RESID 12 (V): -2.154 0.919 ----- 0.090 0.191 0.021 RESID 13 (E): -1.843 -0.026 ----- 0.118 0.388 -0.479 RESID 14 (E): -6.857 -0.267 ----- -1.765 -0.629 -0.018 RESID 15 (F): -0.109 0.198 ----- 2.583 2.589 0.515 RESID 16 (L): -0.091 0.606 ----- -0.704 3.230 0.723 RESID 17 (P): ----- -0.094 ----- 2.197 ----- ----- RESID 18 (D): -1.472 0.116 ----- ----- 0.383 -0.025 RESID 19 (V): 3.410 0.021 ----- 0.836 -0.314 0.461 RESID 20 (A): -0.776 0.092 ----- -0.071 -0.867 0.496 RESID 21 (P): ----- 0.008 ----- 0.536 -0.365 ----- RESID 22 (A): -1.454 -0.048 ----- -0.321 0.294 0.158 RESID 23 (D): -1.672 -0.172 ----- 0.647 -0.297 -0.220 RESID 24 (V): 0.687 -0.313 ----- 1.176 -1.803 -0.146 RESID 25 (D): 0.453 -0.044 ----- 0.250 ----- -0.314 RESID 26 (V): 1.741 0.244 ----- 1.238 -0.278 0.636 RESID 27 (D): -1.475 0.481 ----- -0.120 2.022 0.657 RESID 28 (L): 2.574 -0.430 ----- 1.170 -0.178 -0.103 RESID 29 (D): 0.508 0.108 ----- ----- ----- 0.133 RESID 30 (L): 8.727 -0.555 ----- 0.284 0.543 1.227 RESID 31 (V): -1.128 0.599 ----- -1.541 0.890 0.329 RESID 32 (D): 5.110 -0.000 ----- 0.404 0.131 1.332 RESID 33 (N): -6.364 0.193 ----- 1.221 1.495 -0.467 RESID 34 (G): -2.373 ----- ----- -0.291 ----- -0.867 RESID 35 (V): -2.477 0.310 ----- -0.439 0.119 0.519 RESID 36 (I): -3.131 0.095 ----- -3.053 1.597 -1.092 RESID 37 (D): 6.260 1.032 ----- -5.016 1.165 -0.283 RESID 38 (S): -0.682 -0.392 ----- 1.274 ----- ----- RESID 39 (L): -0.351 0.107 ----- -0.409 0.118 -0.050 RESID 40 (G): 5.202 ----- ----- 1.248 ----- 1.256 RESID 41 (L): -0.947 -0.272 ----- 0.512 -0.437 0.145 RESID 42 (L): -3.166 0.074 ----- -0.417 -0.752 -0.788 RESID 43 (K): 0.473 0.239 ----- -0.437 0.225 0.212 RESID 44 (V): 0.402 -0.094 ----- -0.300 -0.371 -0.080 RESID 45 (I): -1.265 -0.372 ----- 1.061 0.819 0.155 RESID 46 (A): -1.967 0.083 ----- -0.086 -0.217 -0.021 RESID 47 (W): 0.134 -0.191 ----- 1.091 -1.539 -0.518 RESID 48 (L): -2.315 0.568 ----- -0.082 0.627 -0.115 RESID 49 (E): -0.133 0.037 ----- 0.006 0.224 -0.269 RESID 50 (D): -0.172 -0.160 ----- 0.420 1.672 -0.040 RESID 51 (R): -0.168 -0.303 ----- -1.667 -1.534 1.613 RESID 52 (F): -2.890 0.067 ----- -1.326 1.253 -0.621 RESID 53 (G): 0.691 ----- ----- 1.050 ----- -0.869 RESID 54 (I): -1.302 -0.137 ----- 0.132 0.416 -0.503 RESID 55 (A): 1.414 0.159 ----- -0.984 ----- 0.205 RESID 56 (A): 2.284 0.136 ----- 0.195 0.103 0.272 RESID 57 (D): -0.376 0.033 ----- 0.613 ----- -0.026 RESID 58 (D): -1.402 0.120 ----- 0.269 ----- -0.396 RESID 59 (V): -4.900 -0.191 ----- 2.283 -1.191 -0.324 RESID 60 (E): 0.602 -0.207 ----- 0.260 -0.081 0.023 RESID 61 (L): -1.009 -0.405 ----- 1.068 -2.026 -0.329 RESID 62 (S): -0.175 -0.124 ----- ----- 0.388 -0.148 RESID 63 (P): ----- -0.290 ----- -0.023 ----- ----- RESID 64 (E): -2.074 -0.255 ----- -0.676 -0.292 -0.688 RESID 65 (H): -4.291 0.077 ----- -0.993 -0.051 -0.466 RESID 66 (F): 1.015 0.245 ----- -2.632 0.465 -0.279 RESID 67 (R): -6.146 0.085 ----- 0.396 0.861 -0.926 RESID 68 (S): -0.438 0.251 ----- -0.603 1.088 0.824 RESID 69 (I): 0.185 -0.082 ----- 1.713 -0.804 0.755 RESID 70 (R): -0.413 -0.234 ----- 0.892 0.561 0.449 RESID 71 (S): 2.073 0.230 ----- ----- 0.812 0.930 RESID 72 (I): 4.983 0.031 ----- 2.217 -0.427 1.719 RESID 73 (D): 1.161 -0.353 ----- 1.574 3.742 0.965 RESID 74 (A): -3.473 -0.041 ----- -0.127 -0.372 0.319 RESID 75 (F): 1.608 -0.128 ----- -0.356 -0.396 0.762 RESID 76 (V): 1.785 -0.688 ----- 0.437 0.068 0.580 RESID 77 (V): 1.385 -0.456 ----- 2.028 0.658 0.306 RESID 78 (G): 0.213 ----- ----- 0.187 ----- 0.044 RESID 79 (A): -1.263 -0.190 ----- 0.206 -1.004 0.516 RESID 80 (T): -7.529 0.150 ----- -0.721 -0.300 -0.712 RESID 81 (T): 0.061 0.006 ----- 2.070 1.102 -0.634 RESID 82 (P): ----- 0.243 ----- -0.087 0.694 ----- RESID 83 (P): ----- 0.234 ----- 0.178 0.114 ----- RESID 84 (V): 2.050 -0.186 ----- -0.242 -0.078 0.189 RESID 85 (E): -1.513 ----- ----- ----- ----- -0.111 RESID 86 (A): 2.819 ----- ----- -0.268 ----- -0.200 RESID 87 (K): -2.591 ----- ----- ----- 0.677 -0.482 RESID 88 (L): 8.420 -4.195 ----- ----- ----- 0.438 DATA CS_STAT_INFO N RMS: 3.010 ppm Count: 82 Average Difference: 0.151 +/- 3.024 ppm DATA CS_STAT_INFO HA RMS: 0.570 ppm Count: 80 Average Difference: 0.030 +/- 0.572 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 80 Average Difference: -0.141 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 72 Average Difference: -0.299 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 81 Average Difference: -0.093 +/- 0.647 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 121.245 2.526 RESID 2 (Q): HA 4.130 4.130 4.388 -0.258 RESID 2 (Q): CA 57.549 57.549 55.558 1.991 RESID 2 (Q): CB 30.162 30.162 29.154 1.008 RESID 2 (Q): H 9.634 9.634 8.586 1.048 RESID 3 (H): N 119.013 119.013 118.043 0.970 RESID 3 (H): HA 5.184 5.184 4.143 1.041 RESID 3 (H): CA 55.003 55.003 56.542 -1.539 RESID 3 (H): CB 31.088 31.088 27.799 3.289 RESID 3 (H): H 9.946 9.946 8.746 1.200 RESID 4 (A): N 122.550 122.550 121.053 1.497 RESID 4 (A): HA 3.891 3.891 3.994 -0.103 RESID 4 (A): CA 56.560 56.560 55.031 1.529 RESID 4 (A): CB 18.792 18.792 18.956 -0.164 RESID 4 (A): H 7.524 7.524 8.170 -0.646 RESID 5 (S): N 112.310 112.310 114.278 -1.968 RESID 5 (S): HA 4.295 4.295 4.185 0.110 RESID 5 (S): CA 62.089 62.089 61.791 0.298 RESID 5 (S): CB 62.421 62.421 62.513 -0.092 RESID 5 (S): H 8.772 8.772 8.308 0.464 RESID 6 (V): N 122.625 122.625 122.179 0.446 RESID 6 (V): HA 4.111 4.111 3.826 0.285 RESID 6 (V): CA 65.708 65.708 66.285 -0.577 RESID 6 (V): CB 32.740 32.740 31.594 1.146 RESID 6 (V): H 7.657 7.657 7.444 0.213 RESID 7 (I): N 121.536 121.536 120.559 0.977 RESID 7 (I): HA 4.226 4.226 3.590 0.636 RESID 7 (I): CA 65.293 65.293 66.049 -0.756 RESID 7 (I): CB 38.631 38.631 37.216 1.415 RESID 7 (I): H 8.526 8.526 7.433 1.093 RESID 8 (A): N 121.229 121.229 121.705 -0.476 RESID 8 (A): HA 3.896 3.896 4.001 -0.105 RESID 8 (A): CA 56.242 56.242 55.505 0.737 RESID 8 (A): CB 18.731 18.731 18.402 0.329 RESID 8 (A): H 8.946 8.946 7.805 1.141 RESID 9 (Q): N 114.998 114.998 119.233 -4.235 RESID 9 (Q): HA 3.873 3.873 4.074 -0.201 RESID 9 (Q): CA 58.959 58.959 58.081 0.878 RESID 9 (Q): CB 27.813 27.813 28.127 -0.314 RESID 9 (Q): H 7.731 7.731 8.032 -0.301 RESID 10 (F): N 120.075 120.075 122.692 -2.617 RESID 10 (F): HA 4.078 4.078 4.291 -0.213 RESID 10 (F): CA 60.853 60.853 61.812 -0.959 RESID 10 (F): CB 38.823 38.823 39.428 -0.605 RESID 10 (F): H 7.299 7.299 8.869 -1.570 RESID 11 (V): N 117.458 117.458 119.052 -1.594 RESID 11 (V): HA 3.307 3.307 3.962 -0.655 RESID 11 (V): CA 66.444 66.444 65.233 1.211 RESID 11 (V): CB 31.688 31.688 31.889 -0.201 RESID 11 (V): H 8.363 8.363 8.001 0.362 RESID 12 (V): N 117.722 117.722 119.693 -1.971 RESID 12 (V): HA 3.747 3.747 2.799 0.948 RESID 12 (V): CA 65.919 65.919 66.514 -0.595 RESID 12 (V): CB 31.267 31.267 31.242 0.025 RESID 12 (V): H 8.289 8.289 8.108 0.181 RESID 13 (E): N 117.827 117.827 119.658 -1.831 RESID 13 (E): HA 3.742 3.742 3.830 -0.088 RESID 13 (E): CA 59.193 59.193 59.279 -0.086 RESID 13 (E): CB 29.494 29.494 29.292 0.202 RESID 13 (E): H 7.758 7.758 8.511 -0.753 RESID 14 (E): N 113.425 113.425 119.669 -6.244 RESID 14 (E): HA 3.772 3.772 4.153 -0.381 RESID 14 (E): CA 56.607 56.607 58.417 -1.810 RESID 14 (E): CB 29.499 29.499 30.335 -0.836 RESID 14 (E): H 7.604 7.604 7.698 -0.094 RESID 15 (F): N 114.097 114.097 114.550 -0.453 RESID 15 (F): HA 4.941 4.941 4.794 0.147 RESID 15 (F): CA 57.993 57.993 55.393 2.600 RESID 15 (F): CB 41.992 41.992 39.240 2.752 RESID 15 (F): H 7.916 7.916 7.457 0.459 RESID 16 (L): N 121.405 121.405 121.489 -0.084 RESID 16 (L): HA 4.967 4.967 4.414 0.553 RESID 16 (L): CA 52.317 52.317 52.995 -0.678 RESID 16 (L): CB 44.735 44.735 41.562 3.173 RESID 16 (L): H 8.046 8.046 7.367 0.679 RESID 17 (P): HA 4.374 4.374 4.471 -0.097 RESID 17 (P): CA 64.665 64.665 62.352 2.313 RESID 18 (D): N 116.413 116.413 118.358 -1.945 RESID 18 (D): HA 4.584 4.584 4.576 0.008 RESID 18 (D): CB 40.590 40.590 40.497 0.093 RESID 18 (D): H 8.415 8.415 8.447 -0.032 RESID 19 (V): N 122.077 122.077 118.876 3.201 RESID 19 (V): HA 4.113 4.113 4.081 0.032 RESID 19 (V): CA 61.347 61.347 60.618 0.729 RESID 19 (V): CB 33.387 33.387 33.848 -0.461 RESID 19 (V): H 7.771 7.771 7.325 0.446 RESID 20 (A): N 129.197 129.197 130.024 -0.827 RESID 20 (A): HA 4.588 4.588 4.505 0.083 RESID 20 (A): CA 50.228 50.228 50.234 -0.006 RESID 20 (A): CB 17.423 17.423 18.346 -0.923 RESID 20 (A): H 8.765 8.765 8.383 0.382 RESID 21 (P): HA 4.074 4.074 4.082 -0.008 RESID 21 (P): CA 66.141 66.141 65.634 0.507 RESID 21 (P): CB 31.338 31.338 31.689 -0.351 RESID 22 (A): N 115.949 115.949 117.600 -1.651 RESID 22 (A): HA 4.117 4.117 4.168 -0.051 RESID 22 (A): CA 53.783 53.783 54.147 -0.364 RESID 22 (A): CB 18.752 18.752 18.427 0.325 RESID 22 (A): H 8.074 8.074 7.937 0.137 RESID 23 (D): N 115.451 115.451 117.409 -1.958 RESID 23 (D): HA 4.652 4.652 4.763 -0.111 RESID 23 (D): CA 54.444 54.444 53.845 0.599 RESID 23 (D): CB 41.140 41.140 41.280 -0.140 RESID 23 (D): H 8.023 8.023 8.338 -0.315 RESID 24 (V): N 121.382 121.382 120.898 0.484 RESID 24 (V): HA 3.828 3.828 4.125 -0.297 RESID 24 (V): CA 62.311 62.311 60.881 1.430 RESID 24 (V): CB 31.864 31.864 33.563 -1.699 RESID 24 (V): H 7.072 7.072 7.402 -0.330 RESID 25 (D): N 129.258 129.258 127.399 1.859 RESID 25 (D): HA 4.572 4.572 4.626 -0.054 RESID 25 (D): CA 54.470 54.470 54.590 -0.120 RESID 25 (D): H 8.499 8.499 8.818 -0.319 RESID 26 (V): N 121.736 121.736 118.917 2.819 RESID 26 (V): HA 4.108 4.108 3.850 0.258 RESID 26 (V): CA 64.476 64.476 63.752 0.724 RESID 26 (V): CB 31.217 31.217 31.912 -0.695 RESID 26 (V): H 8.566 8.566 7.815 0.751 RESID 27 (D): N 116.233 116.233 118.129 -1.896 RESID 27 (D): HA 5.154 5.154 4.698 0.456 RESID 27 (D): CA 54.123 54.123 54.401 -0.278 RESID 27 (D): CB 42.592 42.592 40.133 2.459 RESID 27 (D): H 8.638 8.638 8.034 0.604 RESID 28 (L): N 125.046 125.046 122.929 2.117 RESID 28 (L): HA 4.026 4.026 4.451 -0.425 RESID 28 (L): CA 55.867 55.867 54.798 1.069 RESID 28 (L): CB 43.408 43.408 43.474 -0.066 RESID 28 (L): H 7.389 7.389 7.375 0.014 RESID 29 (D): N 125.807 125.807 126.476 -0.669 RESID 29 (D): HA 4.831 4.831 4.713 0.118 RESID 29 (D): H 8.731 8.731 8.635 0.096 RESID 30 (L): N 130.007 130.007 124.791 5.216 RESID 30 (L): HA 3.898 3.898 4.083 -0.185 RESID 30 (L): CA 56.419 56.419 56.611 -0.192 RESID 30 (L): CB 42.123 42.123 41.611 0.512 RESID 30 (L): H 9.744 9.744 8.318 1.426 RESID 31 (V): N 121.093 121.093 121.440 -0.347 RESID 31 (V): HA 4.226 4.226 3.626 0.600 RESID 31 (V): CA 64.391 64.391 65.543 -1.153 RESID 31 (V): CB 32.181 32.181 31.066 1.115 RESID 31 (V): H 8.166 8.166 7.659 0.507 RESID 32 (D): N 124.657 124.657 119.895 4.762 RESID 32 (D): HA 4.364 4.364 4.362 0.002 RESID 32 (D): CA 57.119 57.119 56.997 0.122 RESID 32 (D): CB 40.760 40.760 40.088 0.672 RESID 32 (D): H 9.365 9.365 8.051 1.314 RESID 33 (N): N 111.260 111.260 117.385 -6.125 RESID 33 (N): HA 4.740 4.740 4.562 0.178 RESID 33 (N): CA 53.812 53.812 52.718 1.094 RESID 33 (N): CB 39.106 39.106 37.986 1.120 RESID 33 (N): H 7.423 7.423 7.839 -0.416 RESID 34 (G): N 106.935 106.935 110.180 -3.245 RESID 34 (G): CA 46.624 46.624 47.091 -0.467 RESID 34 (G): H 7.648 7.648 8.654 -1.006 RESID 35 (V): N 120.307 120.307 123.193 -2.886 RESID 35 (V): HA 3.780 3.780 3.675 0.105 RESID 35 (V): CA 65.025 65.025 64.632 0.393 RESID 35 (V): CB 31.789 31.789 31.495 0.293 RESID 35 (V): H 7.838 7.838 7.458 0.380 RESID 36 (I): N 116.154 116.154 119.489 -3.335 RESID 36 (I): HA 3.759 3.759 3.781 -0.022 RESID 36 (I): CA 60.576 60.576 63.580 -3.004 RESID 36 (I): CB 39.225 39.225 37.411 1.814 RESID 36 (I): H 7.337 7.337 8.618 -1.281 RESID 37 (D): N 126.730 126.730 120.214 6.516 RESID 37 (D): HA 4.729 4.729 3.665 1.064 RESID 37 (D): CA 51.637 51.637 56.857 -5.220 RESID 37 (D): CB 41.251 41.251 40.230 1.021 RESID 37 (D): H 7.921 7.921 8.234 -0.313 RESID 38 (S): N 113.176 113.176 113.306 -0.130 RESID 38 (S): HA 4.122 4.122 4.341 -0.219 RESID 38 (S): CA 61.062 61.062 60.170 0.892 RESID 39 (L): N 122.521 122.521 123.156 -0.635 RESID 39 (L): HA 4.273 4.273 4.054 0.219 RESID 39 (L): CA 57.370 57.370 58.554 -1.185 RESID 39 (L): CB 41.259 41.259 41.997 -0.738 RESID 39 (L): H 7.675 7.675 7.865 -0.190 RESID 40 (G): N 111.971 111.971 106.263 5.708 RESID 40 (G): CA 48.120 48.120 46.890 1.230 RESID 40 (G): H 8.776 8.776 7.559 1.217 RESID 41 (L): N 122.579 122.579 123.809 -1.230 RESID 41 (L): HA 3.845 3.845 4.130 -0.285 RESID 41 (L): CA 58.265 58.265 57.579 0.686 RESID 41 (L): CB 41.579 41.579 41.853 -0.274 RESID 41 (L): H 8.551 8.551 8.382 0.169 RESID 42 (L): N 116.126 116.126 119.473 -3.347 RESID 42 (L): HA 4.009 4.009 3.893 0.116 RESID 42 (L): CA 58.101 58.101 58.735 -0.634 RESID 42 (L): CB 40.947 40.947 41.672 -0.725 RESID 42 (L): H 7.213 7.213 8.253 -1.040 RESID 43 (K): N 119.793 119.793 119.364 0.429 RESID 43 (K): HA 4.282 4.282 4.062 0.220 RESID 43 (K): CA 59.570 59.570 59.949 -0.379 RESID 43 (K): CB 32.537 32.537 32.354 0.183 RESID 43 (K): H 7.664 7.664 7.491 0.173 RESID 44 (V): N 121.147 121.147 120.588 0.559 RESID 44 (V): HA 3.937 3.937 3.984 -0.047 RESID 44 (V): CA 66.818 66.818 66.704 0.114 RESID 44 (V): CB 31.559 31.559 31.690 -0.131 RESID 44 (V): H 8.278 8.278 8.457 -0.179 RESID 45 (I): N 119.222 119.222 120.539 -1.317 RESID 45 (I): HA 3.405 3.405 3.750 -0.345 RESID 45 (I): CA 66.061 66.061 63.531 2.530 RESID 45 (I): CB 38.239 38.239 35.953 2.286 RESID 45 (I): H 8.127 8.127 8.800 -0.673 RESID 46 (A): N 121.011 121.011 123.112 -2.101 RESID 46 (A): HA 4.232 4.232 4.150 0.082 RESID 46 (A): CA 54.960 54.960 55.270 -0.310 RESID 46 (A): CB 18.340 18.340 18.356 -0.016 RESID 46 (A): H 7.811 7.811 8.512 -0.701 RESID 47 (W): N 121.158 121.158 120.890 0.268 RESID 47 (W): HA 4.235 4.235 4.521 -0.286 RESID 47 (W): CA 61.834 61.834 59.290 2.544 RESID 47 (W): CB 28.220 28.220 29.584 -1.364 RESID 47 (W): H 8.094 8.094 7.928 0.166 RESID 48 (L): N 118.890 118.890 121.399 -2.509 RESID 48 (L): HA 3.573 3.573 3.117 0.456 RESID 48 (L): CA 58.192 58.192 58.083 0.109 RESID 48 (L): CB 42.254 42.254 41.393 0.861 RESID 48 (L): H 8.704 8.704 8.562 0.142 RESID 49 (E): N 118.917 118.917 118.011 0.906 RESID 49 (E): HA 4.046 4.046 3.994 0.052 RESID 49 (E): CA 59.708 59.708 59.148 0.560 RESID 49 (E): CB 29.616 29.616 28.760 0.856 RESID 49 (E): H 7.808 7.808 8.514 -0.706 RESID 50 (D): N 119.614 119.614 120.435 -0.821 RESID 50 (D): HA 4.240 4.240 4.490 -0.250 RESID 50 (D): CA 57.009 57.009 56.594 0.415 RESID 50 (D): CB 42.377 42.377 40.892 1.485 RESID 50 (D): H 7.677 7.677 7.576 0.101 RESID 51 (R): N 116.918 116.918 118.385 -1.467 RESID 51 (R): HA 3.725 3.725 4.089 -0.364 RESID 51 (R): CA 56.288 56.288 58.807 -2.519 RESID 51 (R): CB 29.284 29.284 30.670 -1.386 RESID 51 (R): H 8.876 8.876 7.727 1.149 RESID 52 (F): N 112.278 112.278 114.426 -2.148 RESID 52 (F): HA 4.657 4.657 4.619 0.038 RESID 52 (F): CA 57.050 57.050 58.338 -1.288 RESID 52 (F): CB 40.752 40.752 39.924 0.828 RESID 52 (F): H 7.330 7.330 7.663 -0.333 RESID 53 (G): N 109.717 109.717 109.126 0.591 RESID 53 (G): CA 46.646 46.646 45.585 1.061 RESID 53 (G): H 7.411 7.411 8.163 -0.752 RESID 54 (I): N 119.148 119.148 119.842 -0.694 RESID 54 (I): HA 3.943 3.943 4.088 -0.145 RESID 54 (I): CA 60.600 60.600 60.715 -0.115 RESID 54 (I): CB 39.509 39.509 38.902 0.607 RESID 54 (I): H 6.901 6.901 7.930 -1.029 RESID 55 (A): N 129.774 129.774 127.240 2.534 RESID 55 (A): HA 4.402 4.402 4.332 0.070 RESID 55 (A): CA 51.648 51.648 52.001 -0.353 RESID 55 (A): H 8.538 8.538 8.564 -0.026 RESID 56 (A): N 126.034 126.034 127.518 -1.484 RESID 56 (A): HA 4.273 4.273 4.107 0.166 RESID 56 (A): CA 53.612 53.612 53.682 -0.070 RESID 56 (A): CB 19.122 19.122 18.548 0.574 RESID 56 (A): H 8.620 8.620 8.841 -0.221 RESID 57 (D): N 115.649 115.649 118.379 -2.730 RESID 57 (D): HA 4.476 4.476 4.498 -0.022 RESID 57 (D): CA 55.170 55.170 55.308 -0.138 RESID 57 (D): H 8.321 8.321 8.354 -0.033 RESID 58 (D): N 118.298 118.298 119.733 -1.435 RESID 58 (D): HA 4.668 4.668 4.568 0.100 RESID 58 (D): CA 54.802 54.802 55.094 -0.292 RESID 58 (D): H 7.971 7.971 7.856 0.115 RESID 59 (V): N 118.443 118.443 122.645 -4.202 RESID 59 (V): HA 4.209 4.209 4.331 -0.122 RESID 59 (V): CA 62.070 62.070 61.493 0.577 RESID 59 (V): CB 33.330 33.330 32.286 1.044 RESID 59 (V): H 7.700 7.700 8.103 -0.403 RESID 60 (E): N 122.777 122.777 119.338 3.439 RESID 60 (E): HA 4.283 4.283 4.181 0.102 RESID 60 (E): CA 56.318 56.318 57.242 -0.924 RESID 60 (E): CB 29.877 29.877 29.721 0.157 RESID 60 (E): H 8.416 8.416 8.353 0.063 RESID 61 (L): N 124.910 124.910 119.861 5.049 RESID 61 (L): HA 4.357 4.357 3.878 0.479 RESID 61 (L): CA 55.162 55.162 55.505 -0.343 RESID 61 (L): CB 41.845 41.845 41.894 -0.049 RESID 61 (L): H 8.249 8.249 7.697 0.552 RESID 62 (S): N 118.228 118.228 118.952 -0.724 RESID 62 (S): HA 4.816 4.816 4.951 -0.135 RESID 62 (S): CB 63.963 63.963 63.864 0.099 RESID 62 (S): H 8.025 8.025 7.907 0.118 RESID 63 (P): HA 4.254 4.254 4.491 -0.237 RESID 63 (P): CA 64.894 64.894 65.481 -0.587 RESID 64 (E): N 116.457 116.457 117.743 -1.286 RESID 64 (E): HA 3.867 3.867 4.153 -0.286 RESID 64 (E): CA 58.746 58.746 59.045 -0.299 RESID 64 (E): CB 28.707 28.707 29.022 -0.315 RESID 64 (E): H 8.310 8.310 9.025 -0.715 RESID 65 (H): N 114.998 114.998 119.547 -4.549 RESID 65 (H): HA 4.297 4.297 4.196 0.101 RESID 65 (H): CA 57.365 57.365 58.558 -1.193 RESID 65 (H): CB 29.607 29.607 29.713 -0.106 RESID 65 (H): H 7.324 7.324 8.413 -1.089 RESID 66 (F): N 115.965 115.965 116.036 -0.071 RESID 66 (F): HA 4.782 4.782 4.428 0.354 RESID 66 (F): CA 55.666 55.666 58.375 -2.709 RESID 66 (F): CB 38.984 38.984 38.067 0.917 RESID 66 (F): H 7.245 7.245 7.595 -0.350 RESID 67 (R): N 112.179 112.179 120.078 -7.899 RESID 67 (R): HA 4.084 4.084 4.015 0.069 RESID 67 (R): CA 58.291 58.291 58.160 0.131 RESID 67 (R): CB 31.637 31.637 30.860 0.777 RESID 67 (R): H 6.632 6.632 7.658 -1.026 RESID 68 (S): N 109.181 109.181 106.853 2.328 RESID 68 (S): HA 4.985 4.985 4.819 0.166 RESID 68 (S): CA 55.664 55.664 56.638 -0.974 RESID 68 (S): CB 67.608 67.608 65.818 1.790 RESID 68 (S): H 8.139 8.139 7.339 0.800 RESID 69 (I): N 122.526 122.526 123.031 -0.505 RESID 69 (I): HA 3.682 3.682 3.751 -0.069 RESID 69 (I): CA 66.738 66.738 65.382 1.356 RESID 69 (I): CB 36.988 36.988 37.841 -0.853 RESID 69 (I): H 9.770 9.770 8.934 0.836 RESID 70 (R): N 118.671 118.671 119.874 -1.203 RESID 70 (R): HA 3.968 3.968 3.908 0.060 RESID 70 (R): CA 60.329 60.329 59.818 0.511 RESID 70 (R): CB 30.300 30.300 29.830 0.470 RESID 70 (R): H 8.860 8.860 8.449 0.411 RESID 71 (S): N 117.722 117.722 115.048 2.674 RESID 71 (S): HA 4.346 4.346 4.191 0.155 RESID 71 (S): CB 62.962 62.962 62.818 0.144 RESID 71 (S): H 8.534 8.534 7.640 0.894 RESID 72 (I): N 127.380 127.380 123.454 3.926 RESID 72 (I): HA 3.925 3.925 3.654 0.271 RESID 72 (I): CA 66.745 66.745 64.681 2.064 RESID 72 (I): CB 37.361 37.361 37.618 -0.257 RESID 72 (I): H 8.789 8.789 7.202 1.587 RESID 73 (D): N 121.443 121.443 120.832 0.611 RESID 73 (D): HA 4.012 4.012 4.257 -0.245 RESID 73 (D): CA 59.100 59.100 57.370 1.730 RESID 73 (D): CB 43.680 43.680 40.589 3.091 RESID 73 (D): H 8.699 8.699 8.107 0.592 RESID 74 (A): N 118.799 118.799 122.769 -3.970 RESID 74 (A): HA 4.039 4.039 4.057 -0.018 RESID 74 (A): CA 55.235 55.235 55.066 0.169 RESID 74 (A): CB 17.949 17.949 18.565 -0.616 RESID 74 (A): H 8.042 8.042 7.642 0.400 RESID 75 (F): N 121.125 121.125 119.724 1.401 RESID 75 (F): HA 4.045 4.045 4.102 -0.057 RESID 75 (F): CA 60.951 60.951 61.819 -0.868 RESID 75 (F): CB 38.871 38.871 39.466 -0.595 RESID 75 (F): H 8.369 8.369 7.872 0.497 RESID 76 (V): N 120.715 120.715 119.198 1.517 RESID 76 (V): HA 2.950 2.950 3.559 -0.609 RESID 76 (V): CA 66.829 66.829 66.489 0.340 RESID 76 (V): CB 31.227 31.227 31.325 -0.098 RESID 76 (V): H 8.555 8.555 8.345 0.210 RESID 77 (V): N 121.286 121.286 119.428 1.858 RESID 77 (V): HA 3.493 3.493 3.514 -0.021 RESID 77 (V): CA 66.778 66.778 66.357 0.421 RESID 77 (V): CB 31.866 31.866 31.562 0.304 RESID 77 (V): H 8.770 8.770 8.348 0.422 RESID 78 (G): N 106.349 106.349 105.465 0.884 RESID 78 (G): CA 46.632 46.632 46.513 0.119 RESID 78 (G): H 7.976 7.976 8.030 -0.054 RESID 79 (A): N 120.998 120.998 121.523 -0.525 RESID 79 (A): HA 4.207 4.207 4.480 -0.273 RESID 79 (A): CA 52.796 52.796 52.683 0.113 RESID 79 (A): CB 19.266 19.266 20.611 -1.345 RESID 79 (A): H 7.647 7.647 7.286 0.361 RESID 80 (T): N 107.402 107.402 112.629 -5.227 RESID 80 (T): HA 4.454 4.454 4.349 0.105 RESID 80 (T): CA 61.337 61.337 61.422 -0.085 RESID 80 (T): CB 70.703 70.703 69.726 0.977 RESID 80 (T): H 7.469 7.469 8.215 -0.746 RESID 81 (T): N 119.746 119.746 117.867 1.879 RESID 81 (T): HA 4.668 4.668 4.630 0.038 RESID 81 (T): CA 60.448 60.448 58.641 1.807 RESID 81 (T): CB 70.062 70.062 69.391 0.671 RESID 81 (T): H 7.684 7.684 7.958 -0.274 RESID 82 (P): HA 4.699 4.699 4.856 -0.157 RESID 82 (P): CA 61.610 61.610 60.839 0.771 RESID 82 (P): CB 31.004 31.004 31.940 -0.936 RESID 83 (P): HA 4.473 4.473 4.433 0.040 RESID 83 (P): CA 62.811 62.811 62.376 0.435 RESID 83 (P): CB 32.081 32.081 32.558 -0.477 RESID 84 (V): N 120.611 120.611 122.337 -1.726 RESID 84 (V): HA 4.047 4.047 4.411 -0.364 RESID 84 (V): CA 62.313 62.313 60.322 1.991 RESID 84 (V): CB 32.872 32.872 35.338 -2.466 RESID 84 (V): H 8.240 8.240 8.226 0.014 RESID 85 (E): N 125.076 125.076 125.258 -0.182 RESID 85 (E): H 8.434 8.434 8.752 -0.318 RESID 86 (A): N 126.280 126.280 118.136 8.144 RESID 86 (A): CA 52.288 52.288 50.925 1.363 RESID 86 (A): H 8.340 8.340 7.520 0.820 RESID 87 (K): N 121.709 121.709 121.938 -0.229 RESID 87 (K): CB 33.204 33.204 32.018 1.186 RESID 87 (K): H 8.334 8.334 9.575 -1.241 RESID 88 (L): N 125.379 125.379 118.236 7.143 RESID 88 (L): HA 0.000 0.000 3.980 -3.980 RESID 88 (L): H 8.435 8.435 7.923 0.512 N HA C CA CB H RESID 3 (H): 0.970 1.041 ----- -1.539 3.289 1.200 RESID 4 (A): 1.497 -0.103 ----- 1.529 -0.164 -0.646 RESID 5 (S): -1.968 0.110 ----- 0.298 -0.092 0.464 RESID 6 (V): 0.446 0.285 ----- -0.577 1.146 0.213 RESID 7 (I): 0.977 0.636 ----- -0.756 1.415 1.093 RESID 8 (A): -0.476 -0.105 ----- 0.737 0.329 1.141 RESID 9 (Q): -4.235 -0.201 ----- 0.878 -0.314 -0.301 RESID 10 (F): -2.617 -0.213 ----- -0.959 -0.605 -1.570 RESID 11 (V): -1.594 -0.655 ----- 1.211 -0.201 0.362 RESID 12 (V): -1.971 0.948 ----- -0.595 0.025 0.181 RESID 13 (E): -1.831 -0.088 ----- -0.086 0.202 -0.753 RESID 14 (E): -6.244 -0.381 ----- -1.810 -0.836 -0.094 RESID 15 (F): -0.453 0.147 ----- 2.600 2.752 0.459 RESID 16 (L): -0.084 0.553 ----- -0.678 3.173 0.679 RESID 17 (P): ----- -0.097 ----- 2.313 ----- ----- RESID 18 (D): -1.945 0.008 ----- ----- 0.093 -0.032 RESID 19 (V): 3.201 0.032 ----- 0.729 -0.461 0.446 RESID 20 (A): -0.827 0.083 ----- -0.006 -0.923 0.382 RESID 21 (P): ----- -0.008 ----- 0.507 -0.351 ----- RESID 22 (A): -1.651 -0.051 ----- -0.364 0.325 0.137 RESID 23 (D): -1.958 -0.111 ----- 0.599 -0.140 -0.315 RESID 24 (V): 0.484 -0.297 ----- 1.430 -1.699 -0.330 RESID 25 (D): 1.859 -0.054 ----- -0.120 ----- -0.319 RESID 26 (V): 2.819 0.258 ----- 0.724 -0.695 0.751 RESID 27 (D): -1.896 0.456 ----- -0.278 2.459 0.604 RESID 28 (L): 2.117 -0.425 ----- 1.069 -0.066 0.014 RESID 29 (D): -0.669 0.118 ----- ----- ----- 0.096 RESID 30 (L): 5.216 -0.185 ----- -0.192 0.512 1.426 RESID 31 (V): -0.347 0.600 ----- -1.153 1.115 0.507 RESID 32 (D): 4.762 0.002 ----- 0.122 0.672 1.314 RESID 33 (N): -6.125 0.178 ----- 1.094 1.120 -0.416 RESID 34 (G): -3.245 ----- ----- -0.467 ----- -1.006 RESID 35 (V): -2.886 0.105 ----- 0.393 0.293 0.380 RESID 36 (I): -3.335 -0.022 ----- -3.004 1.814 -1.281 RESID 37 (D): 6.516 1.064 ----- -5.220 1.021 -0.313 RESID 38 (S): -0.130 -0.219 ----- 0.892 ----- ----- RESID 39 (L): -0.635 0.219 ----- -1.185 -0.738 -0.190 RESID 40 (G): 5.708 ----- ----- 1.230 ----- 1.217 RESID 41 (L): -1.230 -0.285 ----- 0.686 -0.274 0.169 RESID 42 (L): -3.347 0.116 ----- -0.634 -0.725 -1.040 RESID 43 (K): 0.429 0.220 ----- -0.379 0.183 0.173 RESID 44 (V): 0.559 -0.047 ----- 0.114 -0.131 -0.179 RESID 45 (I): -1.317 -0.345 ----- 2.530 2.286 -0.673 RESID 46 (A): -2.101 0.082 ----- -0.310 -0.016 -0.701 RESID 47 (W): 0.268 -0.286 ----- 2.544 -1.364 0.166 RESID 48 (L): -2.509 0.456 ----- 0.109 0.861 0.142 RESID 49 (E): 0.906 0.052 ----- 0.560 0.856 -0.706 RESID 50 (D): -0.821 -0.250 ----- 0.415 1.485 0.101 RESID 51 (R): -1.467 -0.364 ----- -2.519 -1.386 1.149 RESID 52 (F): -2.148 0.038 ----- -1.288 0.828 -0.333 RESID 53 (G): 0.591 ----- ----- 1.061 ----- -0.752 RESID 54 (I): -0.694 -0.145 ----- -0.115 0.607 -1.029 RESID 55 (A): 2.534 0.070 ----- -0.353 ----- -0.026 RESID 56 (A): -1.484 0.166 ----- -0.070 0.574 -0.221 RESID 57 (D): -2.730 -0.022 ----- -0.138 ----- -0.033 RESID 58 (D): -1.435 0.100 ----- -0.292 ----- 0.115 RESID 59 (V): -4.202 -0.122 ----- 0.577 1.044 -0.403 RESID 60 (E): 3.439 0.102 ----- -0.924 0.157 0.063 RESID 61 (L): 5.049 0.479 ----- -0.343 -0.049 0.552 RESID 62 (S): -0.724 -0.135 ----- ----- 0.099 0.118 RESID 63 (P): ----- -0.237 ----- -0.587 ----- ----- RESID 64 (E): -1.286 -0.286 ----- -0.299 -0.315 -0.715 RESID 65 (H): -4.549 0.101 ----- -1.193 -0.106 -1.089 RESID 66 (F): -0.071 0.354 ----- -2.709 0.917 -0.350 RESID 67 (R): -7.899 0.069 ----- 0.131 0.777 -1.026 RESID 68 (S): 2.328 0.166 ----- -0.974 1.790 0.800 RESID 69 (I): -0.505 -0.069 ----- 1.356 -0.853 0.836 RESID 70 (R): -1.203 0.060 ----- 0.511 0.470 0.411 RESID 71 (S): 2.674 0.155 ----- ----- 0.144 0.894 RESID 72 (I): 3.926 0.271 ----- 2.064 -0.257 1.587 RESID 73 (D): 0.611 -0.245 ----- 1.730 3.091 0.592 RESID 74 (A): -3.970 -0.018 ----- 0.169 -0.616 0.400 RESID 75 (F): 1.401 -0.057 ----- -0.868 -0.595 0.497 RESID 76 (V): 1.517 -0.609 ----- 0.340 -0.098 0.210 RESID 77 (V): 1.858 -0.021 ----- 0.421 0.304 0.422 RESID 78 (G): 0.884 ----- ----- 0.119 ----- -0.054 RESID 79 (A): -0.525 -0.273 ----- 0.113 -1.345 0.361 RESID 80 (T): -5.227 0.105 ----- -0.085 0.977 -0.746 RESID 81 (T): 1.879 0.038 ----- 1.807 0.671 -0.274 RESID 82 (P): ----- -0.157 ----- 0.771 -0.936 ----- RESID 83 (P): ----- 0.040 ----- 0.435 -0.477 ----- RESID 84 (V): -1.726 -0.364 ----- 1.991 -2.466 0.014 RESID 85 (E): -0.182 ----- ----- ----- ----- -0.318 RESID 86 (A): 8.144 ----- ----- 1.363 ----- 0.820 RESID 87 (K): -0.229 ----- ----- ----- 1.186 -1.241 RESID 88 (L): 7.143 -3.980 ----- ----- ----- 0.512 DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 82 Average Difference: 0.189 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.546 ppm Count: 80 Average Difference: 0.021 +/- 0.549 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 80 Average Difference: -0.115 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 72 Average Difference: -0.316 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 81 Average Difference: -0.071 +/- 0.687 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 122.998 0.773 RESID 2 (Q): HA 4.130 4.130 4.591 -0.461 RESID 2 (Q): CA 57.549 57.549 54.936 2.613 RESID 2 (Q): CB 30.162 30.162 30.614 -0.452 RESID 2 (Q): H 9.634 9.634 8.501 1.133 RESID 3 (H): N 119.013 119.013 117.248 1.765 RESID 3 (H): HA 5.184 5.184 4.089 1.095 RESID 3 (H): CA 55.003 55.003 57.163 -2.160 RESID 3 (H): CB 31.088 31.088 29.537 1.551 RESID 3 (H): H 9.946 9.946 8.933 1.013 RESID 4 (A): N 122.550 122.550 120.400 2.150 RESID 4 (A): HA 3.891 3.891 3.976 -0.085 RESID 4 (A): CA 56.560 56.560 55.338 1.222 RESID 4 (A): CB 18.792 18.792 18.987 -0.195 RESID 4 (A): H 7.524 7.524 8.264 -0.740 RESID 5 (S): N 112.310 112.310 113.543 -1.233 RESID 5 (S): HA 4.295 4.295 4.130 0.165 RESID 5 (S): CA 62.089 62.089 62.023 0.066 RESID 5 (S): CB 62.421 62.421 62.184 0.237 RESID 5 (S): H 8.772 8.772 8.225 0.547 RESID 6 (V): N 122.625 122.625 122.303 0.322 RESID 6 (V): HA 4.111 4.111 3.858 0.253 RESID 6 (V): CA 65.708 65.708 66.576 -0.868 RESID 6 (V): CB 32.740 32.740 31.588 1.152 RESID 6 (V): H 7.657 7.657 7.866 -0.209 RESID 7 (I): N 121.536 121.536 120.687 0.849 RESID 7 (I): HA 4.226 4.226 3.755 0.471 RESID 7 (I): CA 65.293 65.293 65.730 -0.437 RESID 7 (I): CB 38.631 38.631 37.405 1.226 RESID 7 (I): H 8.526 8.526 8.294 0.232 RESID 8 (A): N 121.229 121.229 121.966 -0.737 RESID 8 (A): HA 3.896 3.896 4.064 -0.168 RESID 8 (A): CA 56.242 56.242 55.648 0.594 RESID 8 (A): CB 18.731 18.731 18.314 0.416 RESID 8 (A): H 8.946 8.946 8.475 0.471 RESID 9 (Q): N 114.998 114.998 118.231 -3.233 RESID 9 (Q): HA 3.873 3.873 4.082 -0.209 RESID 9 (Q): CA 58.959 58.959 58.627 0.332 RESID 9 (Q): CB 27.813 27.813 28.548 -0.735 RESID 9 (Q): H 7.731 7.731 8.237 -0.506 RESID 10 (F): N 120.075 120.075 122.134 -2.059 RESID 10 (F): HA 4.078 4.078 4.205 -0.127 RESID 10 (F): CA 60.853 60.853 61.379 -0.526 RESID 10 (F): CB 38.823 38.823 39.422 -0.599 RESID 10 (F): H 7.299 7.299 8.633 -1.334 RESID 11 (V): N 117.458 117.458 118.451 -0.993 RESID 11 (V): HA 3.307 3.307 3.677 -0.370 RESID 11 (V): CA 66.444 66.444 66.445 -0.001 RESID 11 (V): CB 31.688 31.688 32.438 -0.750 RESID 11 (V): H 8.363 8.363 7.991 0.372 RESID 12 (V): N 117.722 117.722 117.060 0.662 RESID 12 (V): HA 3.747 3.747 3.895 -0.148 RESID 12 (V): CA 65.919 65.919 66.413 -0.494 RESID 12 (V): CB 31.267 31.267 31.190 0.077 RESID 12 (V): H 8.289 8.289 7.804 0.485 RESID 13 (E): N 117.827 117.827 118.503 -0.676 RESID 13 (E): HA 3.742 3.742 3.941 -0.199 RESID 13 (E): CA 59.193 59.193 58.856 0.337 RESID 13 (E): CB 29.494 29.494 29.335 0.159 RESID 13 (E): H 7.758 7.758 7.921 -0.163 RESID 14 (E): N 113.425 113.425 116.945 -3.520 RESID 14 (E): HA 3.772 3.772 3.746 0.026 RESID 14 (E): CA 56.607 56.607 57.872 -1.265 RESID 14 (E): CB 29.499 29.499 29.084 0.415 RESID 14 (E): H 7.604 7.604 7.500 0.104 RESID 15 (F): N 114.097 114.097 116.170 -2.073 RESID 15 (F): HA 4.941 4.941 4.529 0.412 RESID 15 (F): CA 57.993 57.993 59.413 -1.420 RESID 15 (F): CB 41.992 41.992 40.521 1.471 RESID 15 (F): H 7.916 7.916 7.242 0.674 RESID 16 (L): N 121.405 121.405 120.139 1.266 RESID 16 (L): HA 4.967 4.967 4.831 0.136 RESID 16 (L): CA 52.317 52.317 52.591 -0.274 RESID 16 (L): CB 44.735 44.735 44.565 0.170 RESID 16 (L): H 8.046 8.046 8.504 -0.458 RESID 17 (P): HA 4.374 4.374 4.583 -0.209 RESID 17 (P): CA 64.665 64.665 63.077 1.588 RESID 18 (D): N 116.413 116.413 118.421 -2.008 RESID 18 (D): HA 4.584 4.584 4.601 -0.017 RESID 18 (D): CB 40.590 40.590 40.540 0.050 RESID 18 (D): H 8.415 8.415 8.672 -0.257 RESID 19 (V): N 122.077 122.077 119.905 2.172 RESID 19 (V): HA 4.113 4.113 4.157 -0.044 RESID 19 (V): CA 61.347 61.347 61.089 0.258 RESID 19 (V): CB 33.387 33.387 34.556 -1.169 RESID 19 (V): H 7.771 7.771 7.131 0.640 RESID 20 (A): N 129.197 129.197 128.753 0.444 RESID 20 (A): HA 4.588 4.588 4.384 0.204 RESID 20 (A): CA 50.228 50.228 50.840 -0.612 RESID 20 (A): CB 17.423 17.423 18.069 -0.646 RESID 20 (A): H 8.765 8.765 8.521 0.244 RESID 21 (P): HA 4.074 4.074 4.174 -0.100 RESID 21 (P): CA 66.141 66.141 65.136 1.005 RESID 21 (P): CB 31.338 31.338 31.859 -0.521 RESID 22 (A): N 115.949 115.949 118.026 -2.077 RESID 22 (A): HA 4.117 4.117 4.184 -0.067 RESID 22 (A): CA 53.783 53.783 53.446 0.338 RESID 22 (A): CB 18.752 18.752 18.264 0.488 RESID 22 (A): H 8.074 8.074 8.425 -0.351 RESID 23 (D): N 115.451 115.451 117.506 -2.055 RESID 23 (D): HA 4.652 4.652 4.726 -0.074 RESID 23 (D): CA 54.444 54.444 53.798 0.646 RESID 23 (D): CB 41.140 41.140 40.923 0.217 RESID 23 (D): H 8.023 8.023 7.743 0.280 RESID 24 (V): N 121.382 121.382 121.078 0.304 RESID 24 (V): HA 3.828 3.828 4.109 -0.281 RESID 24 (V): CA 62.311 62.311 61.130 1.181 RESID 24 (V): CB 31.864 31.864 33.029 -1.165 RESID 24 (V): H 7.072 7.072 7.271 -0.199 RESID 25 (D): N 129.258 129.258 127.925 1.333 RESID 25 (D): HA 4.572 4.572 4.610 -0.038 RESID 25 (D): CA 54.470 54.470 54.610 -0.140 RESID 25 (D): H 8.499 8.499 8.905 -0.406 RESID 26 (V): N 121.736 121.736 118.177 3.559 RESID 26 (V): HA 4.108 4.108 3.874 0.234 RESID 26 (V): CA 64.476 64.476 63.899 0.577 RESID 26 (V): CB 31.217 31.217 31.917 -0.700 RESID 26 (V): H 8.566 8.566 7.990 0.576 RESID 27 (D): N 116.233 116.233 118.113 -1.880 RESID 27 (D): HA 5.154 5.154 4.713 0.441 RESID 27 (D): CA 54.123 54.123 54.287 -0.164 RESID 27 (D): CB 42.592 42.592 40.842 1.750 RESID 27 (D): H 8.638 8.638 7.975 0.663 RESID 28 (L): N 125.046 125.046 122.600 2.446 RESID 28 (L): HA 4.026 4.026 4.523 -0.497 RESID 28 (L): CA 55.867 55.867 54.641 1.226 RESID 28 (L): CB 43.408 43.408 43.876 -0.467 RESID 28 (L): H 7.389 7.389 7.558 -0.169 RESID 29 (D): N 125.807 125.807 125.563 0.244 RESID 29 (D): HA 4.831 4.831 4.655 0.176 RESID 29 (D): H 8.731 8.731 8.668 0.063 RESID 30 (L): N 130.007 130.007 121.488 8.519 RESID 30 (L): HA 3.898 3.898 4.352 -0.454 RESID 30 (L): CA 56.419 56.419 56.457 -0.038 RESID 30 (L): CB 42.123 42.123 41.562 0.561 RESID 30 (L): H 9.744 9.744 8.441 1.303 RESID 31 (V): N 121.093 121.093 122.959 -1.866 RESID 31 (V): HA 4.226 4.226 3.669 0.557 RESID 31 (V): CA 64.391 64.391 65.729 -1.338 RESID 31 (V): CB 32.181 32.181 31.198 0.983 RESID 31 (V): H 8.166 8.166 7.832 0.334 RESID 32 (D): N 124.657 124.657 119.565 5.092 RESID 32 (D): HA 4.364 4.364 4.388 -0.024 RESID 32 (D): CA 57.119 57.119 57.037 0.082 RESID 32 (D): CB 40.760 40.760 40.143 0.617 RESID 32 (D): H 9.365 9.365 7.998 1.367 RESID 33 (N): N 111.260 111.260 118.009 -6.749 RESID 33 (N): HA 4.740 4.740 4.694 0.046 RESID 33 (N): CA 53.812 53.812 53.075 0.737 RESID 33 (N): CB 39.106 39.106 38.049 1.057 RESID 33 (N): H 7.423 7.423 8.020 -0.597 RESID 34 (G): N 106.935 106.935 109.406 -2.471 RESID 34 (G): CA 46.624 46.624 47.060 -0.436 RESID 34 (G): H 7.648 7.648 8.616 -0.968 RESID 35 (V): N 120.307 120.307 122.839 -2.532 RESID 35 (V): HA 3.780 3.780 3.490 0.290 RESID 35 (V): CA 65.025 65.025 65.793 -0.768 RESID 35 (V): CB 31.789 31.789 31.759 0.030 RESID 35 (V): H 7.838 7.838 7.371 0.467 RESID 36 (I): N 116.154 116.154 119.089 -2.935 RESID 36 (I): HA 3.759 3.759 3.434 0.325 RESID 36 (I): CA 60.576 60.576 63.626 -3.050 RESID 36 (I): CB 39.225 39.225 37.489 1.736 RESID 36 (I): H 7.337 7.337 8.523 -1.186 RESID 37 (D): N 126.730 126.730 120.144 6.586 RESID 37 (D): HA 4.729 4.729 3.815 0.914 RESID 37 (D): CA 51.637 51.637 56.772 -5.135 RESID 37 (D): CB 41.251 41.251 40.328 0.923 RESID 37 (D): H 7.921 7.921 8.097 -0.176 RESID 38 (S): N 113.176 113.176 113.646 -0.470 RESID 38 (S): HA 4.122 4.122 4.504 -0.382 RESID 38 (S): CA 61.062 61.062 60.055 1.007 RESID 39 (L): N 122.521 122.521 122.428 0.093 RESID 39 (L): HA 4.273 4.273 4.114 0.159 RESID 39 (L): CA 57.370 57.370 58.238 -0.868 RESID 39 (L): CB 41.259 41.259 41.996 -0.737 RESID 39 (L): H 7.675 7.675 7.692 -0.017 RESID 40 (G): N 111.971 111.971 106.551 5.420 RESID 40 (G): CA 48.120 48.120 46.934 1.186 RESID 40 (G): H 8.776 8.776 7.481 1.295 RESID 41 (L): N 122.579 122.579 123.214 -0.635 RESID 41 (L): HA 3.845 3.845 4.037 -0.192 RESID 41 (L): CA 58.265 58.265 57.630 0.634 RESID 41 (L): CB 41.579 41.579 41.917 -0.338 RESID 41 (L): H 8.551 8.551 8.414 0.137 RESID 42 (L): N 116.126 116.126 119.422 -3.296 RESID 42 (L): HA 4.009 4.009 3.972 0.037 RESID 42 (L): CA 58.101 58.101 57.773 0.328 RESID 42 (L): CB 40.947 40.947 41.046 -0.099 RESID 42 (L): H 7.213 7.213 7.838 -0.625 RESID 43 (K): N 119.793 119.793 119.205 0.588 RESID 43 (K): HA 4.282 4.282 4.048 0.234 RESID 43 (K): CA 59.570 59.570 59.892 -0.323 RESID 43 (K): CB 32.537 32.537 32.325 0.212 RESID 43 (K): H 7.664 7.664 7.481 0.183 RESID 44 (V): N 121.147 121.147 121.084 0.063 RESID 44 (V): HA 3.937 3.937 4.069 -0.133 RESID 44 (V): CA 66.818 66.818 66.602 0.216 RESID 44 (V): CB 31.559 31.559 31.304 0.255 RESID 44 (V): H 8.278 8.278 8.508 -0.230 RESID 45 (I): N 119.222 119.222 120.398 -1.176 RESID 45 (I): HA 3.405 3.405 3.786 -0.381 RESID 45 (I): CA 66.061 66.061 63.725 2.336 RESID 45 (I): CB 38.239 38.239 35.939 2.300 RESID 45 (I): H 8.127 8.127 7.899 0.228 RESID 46 (A): N 121.011 121.011 123.050 -2.039 RESID 46 (A): HA 4.232 4.232 4.170 0.062 RESID 46 (A): CA 54.960 54.960 54.979 -0.019 RESID 46 (A): CB 18.340 18.340 18.665 -0.325 RESID 46 (A): H 7.811 7.811 7.699 0.112 RESID 47 (W): N 121.158 121.158 121.099 0.059 RESID 47 (W): HA 4.235 4.235 4.417 -0.182 RESID 47 (W): CA 61.834 61.834 60.527 1.307 RESID 47 (W): CB 28.220 28.220 29.865 -1.645 RESID 47 (W): H 8.094 8.094 8.460 -0.366 RESID 48 (L): N 118.890 118.890 121.542 -2.652 RESID 48 (L): HA 3.573 3.573 2.806 0.767 RESID 48 (L): CA 58.192 58.192 58.727 -0.535 RESID 48 (L): CB 42.254 42.254 41.743 0.511 RESID 48 (L): H 8.704 8.704 9.178 -0.474 RESID 49 (E): N 118.917 118.917 118.823 0.094 RESID 49 (E): HA 4.046 4.046 4.082 -0.036 RESID 49 (E): CA 59.708 59.708 59.723 -0.015 RESID 49 (E): CB 29.616 29.616 29.362 0.254 RESID 49 (E): H 7.808 7.808 8.033 -0.225 RESID 50 (D): N 119.614 119.614 119.639 -0.025 RESID 50 (D): HA 4.240 4.240 4.385 -0.145 RESID 50 (D): CA 57.009 57.009 56.452 0.557 RESID 50 (D): CB 42.377 42.377 40.875 1.502 RESID 50 (D): H 7.677 7.677 7.663 0.014 RESID 51 (R): N 116.918 116.918 117.609 -0.691 RESID 51 (R): HA 3.725 3.725 4.002 -0.277 RESID 51 (R): CA 56.288 56.288 58.017 -1.729 RESID 51 (R): CB 29.284 29.284 30.721 -1.437 RESID 51 (R): H 8.876 8.876 7.523 1.353 RESID 52 (F): N 112.278 112.278 114.557 -2.279 RESID 52 (F): HA 4.657 4.657 4.567 0.090 RESID 52 (F): CA 57.050 57.050 58.537 -1.487 RESID 52 (F): CB 40.752 40.752 39.696 1.056 RESID 52 (F): H 7.330 7.330 8.051 -0.721 RESID 53 (G): N 109.717 109.717 108.534 1.183 RESID 53 (G): CA 46.646 46.646 45.538 1.108 RESID 53 (G): H 7.411 7.411 8.144 -0.733 RESID 54 (I): N 119.148 119.148 120.551 -1.403 RESID 54 (I): HA 3.943 3.943 4.067 -0.124 RESID 54 (I): CA 60.600 60.600 60.528 0.072 RESID 54 (I): CB 39.509 39.509 39.084 0.425 RESID 54 (I): H 6.901 6.901 7.243 -0.342 RESID 55 (A): N 129.774 129.774 126.835 2.939 RESID 55 (A): HA 4.402 4.402 4.180 0.222 RESID 55 (A): CA 51.648 51.648 52.688 -1.040 RESID 55 (A): H 8.538 8.538 8.146 0.392 RESID 56 (A): N 126.034 126.034 122.393 3.641 RESID 56 (A): HA 4.273 4.273 4.187 0.086 RESID 56 (A): CA 53.612 53.612 54.439 -0.827 RESID 56 (A): CB 19.122 19.122 19.130 -0.008 RESID 56 (A): H 8.620 8.620 8.531 0.089 RESID 57 (D): N 115.649 115.649 116.705 -1.056 RESID 57 (D): HA 4.476 4.476 4.710 -0.234 RESID 57 (D): CA 55.170 55.170 53.323 1.847 RESID 57 (D): H 8.321 8.321 7.918 0.403 RESID 58 (D): N 118.298 118.298 121.648 -3.350 RESID 58 (D): HA 4.668 4.668 4.478 0.190 RESID 58 (D): CA 54.802 54.802 55.937 -1.135 RESID 58 (D): H 7.971 7.971 8.522 -0.551 RESID 59 (V): N 118.443 118.443 111.997 6.446 RESID 59 (V): HA 4.209 4.209 4.411 -0.202 RESID 59 (V): CA 62.070 62.070 60.077 1.993 RESID 59 (V): CB 33.330 33.330 35.283 -1.954 RESID 59 (V): H 7.700 7.700 7.354 0.346 RESID 60 (E): N 122.777 122.777 121.583 1.194 RESID 60 (E): HA 4.283 4.283 4.418 -0.135 RESID 60 (E): CA 56.318 56.318 56.008 0.310 RESID 60 (E): CB 29.877 29.877 30.451 -0.574 RESID 60 (E): H 8.416 8.416 8.355 0.061 RESID 61 (L): N 124.910 124.910 124.596 0.314 RESID 61 (L): HA 4.357 4.357 4.562 -0.205 RESID 61 (L): CA 55.162 55.162 54.321 0.841 RESID 61 (L): CB 41.845 41.845 42.976 -1.131 RESID 61 (L): H 8.249 8.249 8.446 -0.197 RESID 62 (S): N 118.228 118.228 117.179 1.049 RESID 62 (S): HA 4.816 4.816 4.941 -0.125 RESID 62 (S): CB 63.963 63.963 65.151 -1.188 RESID 62 (S): H 8.025 8.025 8.268 -0.243 RESID 63 (P): HA 4.254 4.254 4.510 -0.256 RESID 63 (P): CA 64.894 64.894 65.203 -0.309 RESID 64 (E): N 116.457 116.457 118.050 -1.593 RESID 64 (E): HA 3.867 3.867 4.136 -0.269 RESID 64 (E): CA 58.746 58.746 59.294 -0.548 RESID 64 (E): CB 28.707 28.707 29.047 -0.340 RESID 64 (E): H 8.310 8.310 9.009 -0.699 RESID 65 (H): N 114.998 114.998 119.168 -4.170 RESID 65 (H): HA 4.297 4.297 4.205 0.092 RESID 65 (H): CA 57.365 57.365 58.369 -1.004 RESID 65 (H): CB 29.607 29.607 29.563 0.044 RESID 65 (H): H 7.324 7.324 7.968 -0.644 RESID 66 (F): N 115.965 115.965 113.351 2.614 RESID 66 (F): HA 4.782 4.782 4.719 0.063 RESID 66 (F): CA 55.666 55.666 57.947 -2.281 RESID 66 (F): CB 38.984 38.984 39.204 -0.220 RESID 66 (F): H 7.245 7.245 7.601 -0.356 RESID 67 (R): N 112.179 112.179 120.113 -7.934 RESID 67 (R): HA 4.084 4.084 4.045 0.039 RESID 67 (R): CA 58.291 58.291 58.191 0.101 RESID 67 (R): CB 31.637 31.637 30.971 0.665 RESID 67 (R): H 6.632 6.632 7.583 -0.951 RESID 68 (S): N 109.181 109.181 108.389 0.792 RESID 68 (S): HA 4.985 4.985 4.766 0.219 RESID 68 (S): CA 55.664 55.664 56.526 -0.862 RESID 68 (S): CB 67.608 67.608 65.540 2.068 RESID 68 (S): H 8.139 8.139 7.430 0.709 RESID 69 (I): N 122.526 122.526 122.550 -0.024 RESID 69 (I): HA 3.682 3.682 3.758 -0.076 RESID 69 (I): CA 66.738 66.738 65.257 1.481 RESID 69 (I): CB 36.988 36.988 37.841 -0.853 RESID 69 (I): H 9.770 9.770 8.947 0.823 RESID 70 (R): N 118.671 118.671 118.660 0.011 RESID 70 (R): HA 3.968 3.968 4.148 -0.180 RESID 70 (R): CA 60.329 60.329 59.419 0.910 RESID 70 (R): CB 30.300 30.300 29.746 0.554 RESID 70 (R): H 8.860 8.860 8.418 0.442 RESID 71 (S): N 117.722 117.722 115.436 2.286 RESID 71 (S): HA 4.346 4.346 4.105 0.241 RESID 71 (S): CB 62.962 62.962 62.844 0.118 RESID 71 (S): H 8.534 8.534 7.671 0.863 RESID 72 (I): N 127.380 127.380 123.079 4.301 RESID 72 (I): HA 3.925 3.925 3.296 0.629 RESID 72 (I): CA 66.745 66.745 64.934 1.811 RESID 72 (I): CB 37.361 37.361 37.672 -0.311 RESID 72 (I): H 8.789 8.789 7.121 1.668 RESID 73 (D): N 121.443 121.443 120.714 0.729 RESID 73 (D): HA 4.012 4.012 4.324 -0.312 RESID 73 (D): CA 59.100 59.100 57.627 1.473 RESID 73 (D): CB 43.680 43.680 39.875 3.805 RESID 73 (D): H 8.699 8.699 8.047 0.652 RESID 74 (A): N 118.799 118.799 122.284 -3.485 RESID 74 (A): HA 4.039 4.039 4.068 -0.029 RESID 74 (A): CA 55.235 55.235 55.033 0.202 RESID 74 (A): CB 17.949 17.949 18.258 -0.309 RESID 74 (A): H 8.042 8.042 7.627 0.415 RESID 75 (F): N 121.125 121.125 119.481 1.644 RESID 75 (F): HA 4.045 4.045 4.151 -0.106 RESID 75 (F): CA 60.951 60.951 61.720 -0.769 RESID 75 (F): CB 38.871 38.871 39.581 -0.710 RESID 75 (F): H 8.369 8.369 7.471 0.898 RESID 76 (V): N 120.715 120.715 119.347 1.368 RESID 76 (V): HA 2.950 2.950 3.622 -0.672 RESID 76 (V): CA 66.829 66.829 67.055 -0.226 RESID 76 (V): CB 31.227 31.227 31.403 -0.176 RESID 76 (V): H 8.555 8.555 8.452 0.103 RESID 77 (V): N 121.286 121.286 120.697 0.589 RESID 77 (V): HA 3.493 3.493 3.935 -0.442 RESID 77 (V): CA 66.778 66.778 66.120 0.658 RESID 77 (V): CB 31.866 31.866 30.938 0.928 RESID 77 (V): H 8.770 8.770 8.551 0.219 RESID 78 (G): N 106.349 106.349 108.010 -1.661 RESID 78 (G): CA 46.632 46.632 46.102 0.530 RESID 78 (G): H 7.976 7.976 8.034 -0.058 RESID 79 (A): N 120.998 120.998 123.601 -2.603 RESID 79 (A): HA 4.207 4.207 4.209 -0.002 RESID 79 (A): CA 52.796 52.796 52.892 -0.096 RESID 79 (A): CB 19.266 19.266 19.631 -0.365 RESID 79 (A): H 7.647 7.647 7.384 0.263 RESID 80 (T): N 107.402 107.402 109.748 -2.346 RESID 80 (T): HA 4.454 4.454 4.446 0.008 RESID 80 (T): CA 61.337 61.337 60.928 0.409 RESID 80 (T): CB 70.703 70.703 71.504 -0.801 RESID 80 (T): H 7.469 7.469 7.969 -0.500 RESID 81 (T): N 119.746 119.746 118.674 1.072 RESID 81 (T): HA 4.668 4.668 4.909 -0.241 RESID 81 (T): CA 60.448 60.448 58.550 1.898 RESID 81 (T): CB 70.062 70.062 69.102 0.960 RESID 81 (T): H 7.684 7.684 8.325 -0.641 RESID 82 (P): HA 4.699 4.699 4.940 -0.241 RESID 82 (P): CA 61.610 61.610 60.773 0.837 RESID 82 (P): CB 31.004 31.004 31.198 -0.194 RESID 83 (P): HA 4.473 4.473 4.447 0.026 RESID 83 (P): CA 62.811 62.811 62.958 -0.147 RESID 83 (P): CB 32.081 32.081 32.806 -0.724 RESID 84 (V): N 120.611 120.611 121.735 -1.124 RESID 84 (V): HA 4.047 4.047 4.122 -0.075 RESID 84 (V): CA 62.313 62.313 60.080 2.233 RESID 84 (V): CB 32.872 32.872 34.913 -2.041 RESID 84 (V): H 8.240 8.240 8.006 0.234 RESID 85 (E): N 125.076 125.076 125.693 -0.617 RESID 85 (E): H 8.434 8.434 8.569 -0.135 RESID 86 (A): N 126.280 126.280 119.624 6.656 RESID 86 (A): CA 52.288 52.288 51.664 0.624 RESID 86 (A): H 8.340 8.340 7.415 0.925 RESID 87 (K): N 121.709 121.709 121.558 0.151 RESID 87 (K): CB 33.204 33.204 33.162 0.042 RESID 87 (K): H 8.334 8.334 8.313 0.021 RESID 88 (L): N 125.379 125.379 126.723 -1.344 RESID 88 (L): HA 0.000 0.000 4.511 -4.511 RESID 88 (L): H 8.435 8.435 8.920 -0.485 N HA C CA CB H RESID 3 (H): 1.765 1.095 ----- -2.160 1.551 1.013 RESID 4 (A): 2.150 -0.085 ----- 1.222 -0.195 -0.740 RESID 5 (S): -1.233 0.165 ----- 0.066 0.237 0.547 RESID 6 (V): 0.322 0.253 ----- -0.868 1.152 -0.209 RESID 7 (I): 0.849 0.471 ----- -0.437 1.226 0.232 RESID 8 (A): -0.737 -0.168 ----- 0.594 0.416 0.471 RESID 9 (Q): -3.233 -0.209 ----- 0.332 -0.735 -0.506 RESID 10 (F): -2.059 -0.127 ----- -0.526 -0.599 -1.334 RESID 11 (V): -0.993 -0.370 ----- -0.001 -0.750 0.372 RESID 12 (V): 0.662 -0.148 ----- -0.494 0.077 0.485 RESID 13 (E): -0.676 -0.199 ----- 0.337 0.159 -0.163 RESID 14 (E): -3.520 0.026 ----- -1.265 0.415 0.104 RESID 15 (F): -2.073 0.412 ----- -1.420 1.471 0.674 RESID 16 (L): 1.266 0.136 ----- -0.274 0.170 -0.458 RESID 17 (P): ----- -0.209 ----- 1.588 ----- ----- RESID 18 (D): -2.008 -0.017 ----- ----- 0.050 -0.257 RESID 19 (V): 2.172 -0.044 ----- 0.258 -1.169 0.640 RESID 20 (A): 0.444 0.204 ----- -0.612 -0.646 0.244 RESID 21 (P): ----- -0.100 ----- 1.005 -0.521 ----- RESID 22 (A): -2.077 -0.067 ----- 0.338 0.488 -0.351 RESID 23 (D): -2.055 -0.074 ----- 0.646 0.217 0.280 RESID 24 (V): 0.304 -0.281 ----- 1.181 -1.165 -0.199 RESID 25 (D): 1.333 -0.038 ----- -0.140 ----- -0.406 RESID 26 (V): 3.559 0.234 ----- 0.577 -0.700 0.576 RESID 27 (D): -1.880 0.441 ----- -0.164 1.750 0.663 RESID 28 (L): 2.446 -0.497 ----- 1.226 -0.467 -0.169 RESID 29 (D): 0.244 0.176 ----- ----- ----- 0.063 RESID 30 (L): 8.519 -0.454 ----- -0.038 0.561 1.303 RESID 31 (V): -1.866 0.557 ----- -1.338 0.983 0.334 RESID 32 (D): 5.092 -0.024 ----- 0.082 0.617 1.367 RESID 33 (N): -6.749 0.046 ----- 0.737 1.057 -0.597 RESID 34 (G): -2.471 ----- ----- -0.436 ----- -0.968 RESID 35 (V): -2.532 0.290 ----- -0.768 0.030 0.467 RESID 36 (I): -2.935 0.325 ----- -3.050 1.736 -1.186 RESID 37 (D): 6.586 0.914 ----- -5.135 0.923 -0.176 RESID 38 (S): -0.470 -0.382 ----- 1.007 ----- ----- RESID 39 (L): 0.093 0.159 ----- -0.868 -0.737 -0.017 RESID 40 (G): 5.420 ----- ----- 1.186 ----- 1.295 RESID 41 (L): -0.635 -0.192 ----- 0.634 -0.338 0.137 RESID 42 (L): -3.296 0.037 ----- 0.328 -0.099 -0.625 RESID 43 (K): 0.588 0.234 ----- -0.323 0.212 0.183 RESID 44 (V): 0.063 -0.133 ----- 0.216 0.255 -0.230 RESID 45 (I): -1.176 -0.381 ----- 2.336 2.300 0.228 RESID 46 (A): -2.039 0.062 ----- -0.019 -0.325 0.112 RESID 47 (W): 0.059 -0.182 ----- 1.307 -1.645 -0.366 RESID 48 (L): -2.652 0.767 ----- -0.535 0.511 -0.474 RESID 49 (E): 0.094 -0.036 ----- -0.015 0.254 -0.225 RESID 50 (D): -0.025 -0.145 ----- 0.557 1.502 0.014 RESID 51 (R): -0.691 -0.277 ----- -1.729 -1.437 1.353 RESID 52 (F): -2.279 0.090 ----- -1.487 1.056 -0.721 RESID 53 (G): 1.183 ----- ----- 1.108 ----- -0.733 RESID 54 (I): -1.403 -0.124 ----- 0.072 0.425 -0.342 RESID 55 (A): 2.939 0.222 ----- -1.040 ----- 0.392 RESID 56 (A): 3.641 0.086 ----- -0.827 -0.008 0.089 RESID 57 (D): -1.056 -0.234 ----- 1.847 ----- 0.403 RESID 58 (D): -3.350 0.190 ----- -1.135 ----- -0.551 RESID 59 (V): 6.446 -0.202 ----- 1.993 -1.954 0.346 RESID 60 (E): 1.194 -0.135 ----- 0.310 -0.574 0.061 RESID 61 (L): 0.314 -0.205 ----- 0.841 -1.131 -0.197 RESID 62 (S): 1.049 -0.125 ----- ----- -1.188 -0.243 RESID 63 (P): ----- -0.256 ----- -0.309 ----- ----- RESID 64 (E): -1.593 -0.269 ----- -0.548 -0.340 -0.699 RESID 65 (H): -4.170 0.092 ----- -1.004 0.044 -0.644 RESID 66 (F): 2.614 0.063 ----- -2.281 -0.220 -0.356 RESID 67 (R): -7.934 0.039 ----- 0.101 0.665 -0.951 RESID 68 (S): 0.792 0.219 ----- -0.862 2.068 0.709 RESID 69 (I): -0.024 -0.076 ----- 1.481 -0.853 0.823 RESID 70 (R): 0.011 -0.180 ----- 0.910 0.554 0.442 RESID 71 (S): 2.286 0.241 ----- ----- 0.118 0.863 RESID 72 (I): 4.301 0.629 ----- 1.811 -0.311 1.668 RESID 73 (D): 0.729 -0.312 ----- 1.473 3.805 0.652 RESID 74 (A): -3.485 -0.029 ----- 0.202 -0.309 0.415 RESID 75 (F): 1.644 -0.106 ----- -0.769 -0.710 0.898 RESID 76 (V): 1.368 -0.672 ----- -0.226 -0.176 0.103 RESID 77 (V): 0.589 -0.442 ----- 0.658 0.928 0.219 RESID 78 (G): -1.661 ----- ----- 0.530 ----- -0.058 RESID 79 (A): -2.603 -0.002 ----- -0.096 -0.365 0.263 RESID 80 (T): -2.346 0.008 ----- 0.409 -0.801 -0.500 RESID 81 (T): 1.072 -0.241 ----- 1.898 0.960 -0.641 RESID 82 (P): ----- -0.241 ----- 0.837 -0.194 ----- RESID 83 (P): ----- 0.026 ----- -0.147 -0.724 ----- RESID 84 (V): -1.124 -0.075 ----- 2.233 -2.041 0.234 RESID 85 (E): -0.617 ----- ----- ----- ----- -0.135 RESID 86 (A): 6.656 ----- ----- 0.624 ----- 0.925 RESID 87 (K): 0.151 ----- ----- ----- 0.042 0.021 RESID 88 (L): -1.344 -4.511 ----- ----- ----- -0.485 DATA CS_STAT_INFO N RMS: 2.786 ppm Count: 82 Average Difference: 0.016 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.590 ppm Count: 80 Average Difference: 0.060 +/- 0.590 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 80 Average Difference: -0.080 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 72 Average Difference: -0.099 +/- 1.014 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 81 Average Difference: -0.085 +/- 0.623 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 123.600 0.171 RESID 2 (Q): HA 4.130 4.130 4.255 -0.125 RESID 2 (Q): CA 57.549 57.549 55.212 2.337 RESID 2 (Q): CB 30.162 30.162 29.327 0.835 RESID 2 (Q): H 9.634 9.634 8.556 1.078 RESID 3 (H): N 119.013 119.013 121.090 -2.077 RESID 3 (H): HA 5.184 5.184 4.154 1.030 RESID 3 (H): CA 55.003 55.003 56.804 -1.801 RESID 3 (H): CB 31.088 31.088 27.163 3.925 RESID 3 (H): H 9.946 9.946 8.673 1.273 RESID 4 (A): N 122.550 122.550 120.537 2.013 RESID 4 (A): HA 3.891 3.891 4.020 -0.129 RESID 4 (A): CA 56.560 56.560 54.810 1.750 RESID 4 (A): CB 18.792 18.792 19.100 -0.308 RESID 4 (A): H 7.524 7.524 8.135 -0.611 RESID 5 (S): N 112.310 112.310 112.500 -0.190 RESID 5 (S): HA 4.295 4.295 4.111 0.184 RESID 5 (S): CA 62.089 62.089 61.209 0.880 RESID 5 (S): CB 62.421 62.421 62.708 -0.287 RESID 5 (S): H 8.772 8.772 8.229 0.543 RESID 6 (V): N 122.625 122.625 122.799 -0.174 RESID 6 (V): HA 4.111 4.111 3.850 0.261 RESID 6 (V): CA 65.708 65.708 65.650 0.058 RESID 6 (V): CB 32.740 32.740 31.574 1.166 RESID 6 (V): H 7.657 7.657 7.508 0.149 RESID 7 (I): N 121.536 121.536 120.032 1.504 RESID 7 (I): HA 4.226 4.226 3.712 0.514 RESID 7 (I): CA 65.293 65.293 65.411 -0.118 RESID 7 (I): CB 38.631 38.631 37.402 1.229 RESID 7 (I): H 8.526 8.526 7.377 1.149 RESID 8 (A): N 121.229 121.229 121.973 -0.744 RESID 8 (A): HA 3.896 3.896 3.978 -0.082 RESID 8 (A): CA 56.242 56.242 55.478 0.764 RESID 8 (A): CB 18.731 18.731 18.453 0.278 RESID 8 (A): H 8.946 8.946 7.804 1.142 RESID 9 (Q): N 114.998 114.998 119.171 -4.173 RESID 9 (Q): HA 3.873 3.873 4.130 -0.257 RESID 9 (Q): CA 58.959 58.959 58.388 0.571 RESID 9 (Q): CB 27.813 27.813 28.278 -0.465 RESID 9 (Q): H 7.731 7.731 8.362 -0.631 RESID 10 (F): N 120.075 120.075 121.963 -1.888 RESID 10 (F): HA 4.078 4.078 4.165 -0.087 RESID 10 (F): CA 60.853 60.853 61.744 -0.891 RESID 10 (F): CB 38.823 38.823 39.489 -0.665 RESID 10 (F): H 7.299 7.299 8.612 -1.313 RESID 11 (V): N 117.458 117.458 116.629 0.829 RESID 11 (V): HA 3.307 3.307 3.869 -0.562 RESID 11 (V): CA 66.444 66.444 65.971 0.473 RESID 11 (V): CB 31.688 31.688 31.992 -0.304 RESID 11 (V): H 8.363 8.363 7.982 0.381 RESID 12 (V): N 117.722 117.722 120.673 -2.951 RESID 12 (V): HA 3.747 3.747 3.848 -0.101 RESID 12 (V): CA 65.919 65.919 66.892 -0.973 RESID 12 (V): CB 31.267 31.267 31.338 -0.071 RESID 12 (V): H 8.289 8.289 8.467 -0.178 RESID 13 (E): N 117.827 117.827 118.818 -0.991 RESID 13 (E): HA 3.742 3.742 3.923 -0.181 RESID 13 (E): CA 59.193 59.193 59.081 0.112 RESID 13 (E): CB 29.494 29.494 29.556 -0.062 RESID 13 (E): H 7.758 7.758 8.042 -0.284 RESID 14 (E): N 113.425 113.425 117.256 -3.831 RESID 14 (E): HA 3.772 3.772 3.816 -0.044 RESID 14 (E): CA 56.607 56.607 58.243 -1.636 RESID 14 (E): CB 29.499 29.499 29.043 0.456 RESID 14 (E): H 7.604 7.604 7.509 0.095 RESID 15 (F): N 114.097 114.097 115.238 -1.141 RESID 15 (F): HA 4.941 4.941 4.515 0.426 RESID 15 (F): CA 57.993 57.993 59.638 -1.645 RESID 15 (F): CB 41.992 41.992 40.058 1.934 RESID 15 (F): H 7.916 7.916 7.022 0.894 RESID 16 (L): N 121.405 121.405 119.964 1.441 RESID 16 (L): HA 4.967 4.967 4.816 0.151 RESID 16 (L): CA 52.317 52.317 52.279 0.038 RESID 16 (L): CB 44.735 44.735 43.600 1.135 RESID 16 (L): H 8.046 8.046 8.248 -0.202 RESID 17 (P): HA 4.374 4.374 4.542 -0.168 RESID 17 (P): CA 64.665 64.665 63.538 1.127 RESID 18 (D): N 116.413 116.413 117.815 -1.402 RESID 18 (D): HA 4.584 4.584 4.491 0.093 RESID 18 (D): CB 40.590 40.590 40.017 0.573 RESID 18 (D): H 8.415 8.415 8.705 -0.290 RESID 19 (V): N 122.077 122.077 120.451 1.626 RESID 19 (V): HA 4.113 4.113 4.155 -0.042 RESID 19 (V): CA 61.347 61.347 61.026 0.321 RESID 19 (V): CB 33.387 33.387 34.499 -1.113 RESID 19 (V): H 7.771 7.771 7.119 0.652 RESID 20 (A): N 129.197 129.197 128.669 0.528 RESID 20 (A): HA 4.588 4.588 4.370 0.218 RESID 20 (A): CA 50.228 50.228 50.950 -0.722 RESID 20 (A): CB 17.423 17.423 18.116 -0.693 RESID 20 (A): H 8.765 8.765 8.438 0.327 RESID 21 (P): HA 4.074 4.074 4.237 -0.163 RESID 21 (P): CA 66.141 66.141 65.217 0.924 RESID 21 (P): CB 31.338 31.338 31.957 -0.619 RESID 22 (A): N 115.949 115.949 118.110 -2.161 RESID 22 (A): HA 4.117 4.117 4.213 -0.096 RESID 22 (A): CA 53.783 53.783 53.874 -0.091 RESID 22 (A): CB 18.752 18.752 18.357 0.395 RESID 22 (A): H 8.074 8.074 8.031 0.043 RESID 23 (D): N 115.451 115.451 117.432 -1.981 RESID 23 (D): HA 4.652 4.652 4.744 -0.092 RESID 23 (D): CA 54.444 54.444 54.319 0.125 RESID 23 (D): CB 41.140 41.140 41.344 -0.204 RESID 23 (D): H 8.023 8.023 7.780 0.243 RESID 24 (V): N 121.382 121.382 120.924 0.458 RESID 24 (V): HA 3.828 3.828 4.116 -0.288 RESID 24 (V): CA 62.311 62.311 61.326 0.985 RESID 24 (V): CB 31.864 31.864 33.362 -1.498 RESID 24 (V): H 7.072 7.072 7.351 -0.279 RESID 25 (D): N 129.258 129.258 127.690 1.568 RESID 25 (D): HA 4.572 4.572 4.580 -0.008 RESID 25 (D): CA 54.470 54.470 54.550 -0.080 RESID 25 (D): H 8.499 8.499 8.799 -0.300 RESID 26 (V): N 121.736 121.736 119.731 2.005 RESID 26 (V): HA 4.108 4.108 3.850 0.258 RESID 26 (V): CA 64.476 64.476 63.556 0.920 RESID 26 (V): CB 31.217 31.217 31.445 -0.228 RESID 26 (V): H 8.566 8.566 7.968 0.598 RESID 27 (D): N 116.233 116.233 117.913 -1.680 RESID 27 (D): HA 5.154 5.154 4.642 0.512 RESID 27 (D): CA 54.123 54.123 54.462 -0.339 RESID 27 (D): CB 42.592 42.592 40.057 2.535 RESID 27 (D): H 8.638 8.638 7.985 0.653 RESID 28 (L): N 125.046 125.046 122.730 2.316 RESID 28 (L): HA 4.026 4.026 4.402 -0.376 RESID 28 (L): CA 55.867 55.867 54.873 0.994 RESID 28 (L): CB 43.408 43.408 43.287 0.121 RESID 28 (L): H 7.389 7.389 7.416 -0.027 RESID 29 (D): N 125.807 125.807 125.830 -0.023 RESID 29 (D): HA 4.831 4.831 4.757 0.074 RESID 29 (D): H 8.731 8.731 8.600 0.131 RESID 30 (L): N 130.007 130.007 125.450 4.557 RESID 30 (L): HA 3.898 3.898 4.092 -0.194 RESID 30 (L): CA 56.419 56.419 56.581 -0.162 RESID 30 (L): CB 42.123 42.123 41.633 0.490 RESID 30 (L): H 9.744 9.744 8.825 0.919 RESID 31 (V): N 121.093 121.093 121.265 -0.172 RESID 31 (V): HA 4.226 4.226 3.563 0.663 RESID 31 (V): CA 64.391 64.391 66.452 -2.061 RESID 31 (V): CB 32.181 32.181 30.969 1.212 RESID 31 (V): H 8.166 8.166 7.807 0.359 RESID 32 (D): N 124.657 124.657 119.483 5.174 RESID 32 (D): HA 4.364 4.364 4.349 0.015 RESID 32 (D): CA 57.119 57.119 56.919 0.200 RESID 32 (D): CB 40.760 40.760 40.000 0.760 RESID 32 (D): H 9.365 9.365 7.970 1.395 RESID 33 (N): N 111.260 111.260 118.226 -6.966 RESID 33 (N): HA 4.740 4.740 4.316 0.424 RESID 33 (N): CA 53.812 53.812 52.414 1.398 RESID 33 (N): CB 39.106 39.106 37.972 1.134 RESID 33 (N): H 7.423 7.423 8.042 -0.619 RESID 34 (G): N 106.935 106.935 109.230 -2.295 RESID 34 (G): CA 46.624 46.624 47.100 -0.476 RESID 34 (G): H 7.648 7.648 8.666 -1.018 RESID 35 (V): N 120.307 120.307 123.058 -2.751 RESID 35 (V): HA 3.780 3.780 3.577 0.203 RESID 35 (V): CA 65.025 65.025 65.660 -0.635 RESID 35 (V): CB 31.789 31.789 31.877 -0.088 RESID 35 (V): H 7.838 7.838 7.402 0.436 RESID 36 (I): N 116.154 116.154 118.449 -2.295 RESID 36 (I): HA 3.759 3.759 3.860 -0.101 RESID 36 (I): CA 60.576 60.576 62.954 -2.378 RESID 36 (I): CB 39.225 39.225 37.945 1.280 RESID 36 (I): H 7.337 7.337 8.813 -1.476 RESID 37 (D): N 126.730 126.730 121.462 5.268 RESID 37 (D): HA 4.729 4.729 3.973 0.756 RESID 37 (D): CA 51.637 51.637 57.238 -5.601 RESID 37 (D): CB 41.251 41.251 40.468 0.783 RESID 37 (D): H 7.921 7.921 8.345 -0.424 RESID 38 (S): N 113.176 113.176 113.077 0.099 RESID 38 (S): HA 4.122 4.122 4.481 -0.359 RESID 38 (S): CA 61.062 61.062 60.250 0.812 RESID 39 (L): N 122.521 122.521 123.462 -0.941 RESID 39 (L): HA 4.273 4.273 4.107 0.166 RESID 39 (L): CA 57.370 57.370 58.418 -1.048 RESID 39 (L): CB 41.259 41.259 41.821 -0.562 RESID 39 (L): H 7.675 7.675 7.992 -0.317 RESID 40 (G): N 111.971 111.971 106.347 5.624 RESID 40 (G): CA 48.120 48.120 46.861 1.258 RESID 40 (G): H 8.776 8.776 7.622 1.154 RESID 41 (L): N 122.579 122.579 123.491 -0.912 RESID 41 (L): HA 3.845 3.845 4.152 -0.306 RESID 41 (L): CA 58.265 58.265 57.928 0.337 RESID 41 (L): CB 41.579 41.579 42.059 -0.480 RESID 41 (L): H 8.551 8.551 8.422 0.129 RESID 42 (L): N 116.126 116.126 118.825 -2.699 RESID 42 (L): HA 4.009 4.009 3.975 0.034 RESID 42 (L): CA 58.101 58.101 58.340 -0.239 RESID 42 (L): CB 40.947 40.947 41.642 -0.695 RESID 42 (L): H 7.213 7.213 7.806 -0.593 RESID 43 (K): N 119.793 119.793 119.965 -0.172 RESID 43 (K): HA 4.282 4.282 4.060 0.222 RESID 43 (K): CA 59.570 59.570 59.729 -0.159 RESID 43 (K): CB 32.537 32.537 32.335 0.202 RESID 43 (K): H 7.664 7.664 7.538 0.126 RESID 44 (V): N 121.147 121.147 120.660 0.487 RESID 44 (V): HA 3.937 3.937 4.036 -0.099 RESID 44 (V): CA 66.818 66.818 67.367 -0.549 RESID 44 (V): CB 31.559 31.559 31.641 -0.082 RESID 44 (V): H 8.278 8.278 8.565 -0.287 RESID 45 (I): N 119.222 119.222 120.225 -1.003 RESID 45 (I): HA 3.405 3.405 3.818 -0.413 RESID 45 (I): CA 66.061 66.061 63.467 2.594 RESID 45 (I): CB 38.239 38.239 35.752 2.487 RESID 45 (I): H 8.127 8.127 7.869 0.258 RESID 46 (A): N 121.011 121.011 123.321 -2.310 RESID 46 (A): HA 4.232 4.232 4.185 0.047 RESID 46 (A): CA 54.960 54.960 54.936 0.024 RESID 46 (A): CB 18.340 18.340 18.735 -0.396 RESID 46 (A): H 7.811 7.811 7.837 -0.026 RESID 47 (W): N 121.158 121.158 121.075 0.083 RESID 47 (W): HA 4.235 4.235 4.400 -0.165 RESID 47 (W): CA 61.834 61.834 60.584 1.250 RESID 47 (W): CB 28.220 28.220 29.796 -1.575 RESID 47 (W): H 8.094 8.094 8.549 -0.455 RESID 48 (L): N 118.890 118.890 121.579 -2.689 RESID 48 (L): HA 3.573 3.573 3.048 0.525 RESID 48 (L): CA 58.192 58.192 58.691 -0.499 RESID 48 (L): CB 42.254 42.254 41.722 0.532 RESID 48 (L): H 8.704 8.704 9.129 -0.425 RESID 49 (E): N 118.917 118.917 119.411 -0.494 RESID 49 (E): HA 4.046 4.046 4.109 -0.063 RESID 49 (E): CA 59.708 59.708 59.524 0.184 RESID 49 (E): CB 29.616 29.616 29.401 0.215 RESID 49 (E): H 7.808 7.808 8.174 -0.366 RESID 50 (D): N 119.614 119.614 119.175 0.439 RESID 50 (D): HA 4.240 4.240 4.378 -0.138 RESID 50 (D): CA 57.009 57.009 56.580 0.429 RESID 50 (D): CB 42.377 42.377 41.011 1.366 RESID 50 (D): H 7.677 7.677 7.616 0.061 RESID 51 (R): N 116.918 116.918 117.580 -0.662 RESID 51 (R): HA 3.725 3.725 4.001 -0.276 RESID 51 (R): CA 56.288 56.288 58.044 -1.756 RESID 51 (R): CB 29.284 29.284 30.612 -1.328 RESID 51 (R): H 8.876 8.876 7.587 1.289 RESID 52 (F): N 112.278 112.278 114.572 -2.294 RESID 52 (F): HA 4.657 4.657 4.567 0.090 RESID 52 (F): CA 57.050 57.050 58.398 -1.348 RESID 52 (F): CB 40.752 40.752 39.554 1.198 RESID 52 (F): H 7.330 7.330 8.039 -0.709 RESID 53 (G): N 109.717 109.717 108.665 1.052 RESID 53 (G): CA 46.646 46.646 45.554 1.092 RESID 53 (G): H 7.411 7.411 7.967 -0.556 RESID 54 (I): N 119.148 119.148 121.008 -1.860 RESID 54 (I): HA 3.943 3.943 4.109 -0.166 RESID 54 (I): CA 60.600 60.600 60.597 0.003 RESID 54 (I): CB 39.509 39.509 38.964 0.545 RESID 54 (I): H 6.901 6.901 7.223 -0.322 RESID 55 (A): N 129.774 129.774 129.259 0.515 RESID 55 (A): HA 4.402 4.402 4.236 0.166 RESID 55 (A): CA 51.648 51.648 52.657 -1.009 RESID 55 (A): H 8.538 8.538 8.451 0.087 RESID 56 (A): N 126.034 126.034 123.068 2.966 RESID 56 (A): HA 4.273 4.273 4.124 0.149 RESID 56 (A): CA 53.612 53.612 53.445 0.167 RESID 56 (A): CB 19.122 19.122 18.962 0.160 RESID 56 (A): H 8.620 8.620 8.373 0.247 RESID 57 (D): N 115.649 115.649 115.963 -0.314 RESID 57 (D): HA 4.476 4.476 4.451 0.025 RESID 57 (D): CA 55.170 55.170 54.517 0.653 RESID 57 (D): H 8.321 8.321 8.323 -0.002 RESID 58 (D): N 118.298 118.298 119.440 -1.142 RESID 58 (D): HA 4.668 4.668 4.450 0.218 RESID 58 (D): CA 54.802 54.802 54.800 0.002 RESID 58 (D): H 7.971 7.971 8.298 -0.327 RESID 59 (V): N 118.443 118.443 124.060 -5.617 RESID 59 (V): HA 4.209 4.209 4.351 -0.142 RESID 59 (V): CA 62.070 62.070 60.550 1.520 RESID 59 (V): CB 33.330 33.330 35.452 -2.122 RESID 59 (V): H 7.700 7.700 8.088 -0.388 RESID 60 (E): N 122.777 122.777 126.347 -3.570 RESID 60 (E): HA 4.283 4.283 4.407 -0.124 RESID 60 (E): CA 56.318 56.318 56.309 0.008 RESID 60 (E): CB 29.877 29.877 30.224 -0.347 RESID 60 (E): H 8.416 8.416 8.411 0.005 RESID 61 (L): N 124.910 124.910 125.381 -0.471 RESID 61 (L): HA 4.357 4.357 4.574 -0.217 RESID 61 (L): CA 55.162 55.162 53.959 1.203 RESID 61 (L): CB 41.845 41.845 43.531 -1.686 RESID 61 (L): H 8.249 8.249 8.390 -0.141 RESID 62 (S): N 118.228 118.228 117.776 0.452 RESID 62 (S): HA 4.816 4.816 4.799 0.017 RESID 62 (S): CB 63.963 63.963 64.298 -0.335 RESID 62 (S): H 8.025 8.025 8.405 -0.380 RESID 63 (P): HA 4.254 4.254 4.535 -0.281 RESID 63 (P): CA 64.894 64.894 64.986 -0.092 RESID 64 (E): N 116.457 116.457 118.445 -1.988 RESID 64 (E): HA 3.867 3.867 4.132 -0.265 RESID 64 (E): CA 58.746 58.746 59.394 -0.648 RESID 64 (E): CB 28.707 28.707 28.992 -0.285 RESID 64 (E): H 8.310 8.310 9.006 -0.696 RESID 65 (H): N 114.998 114.998 119.450 -4.452 RESID 65 (H): HA 4.297 4.297 4.225 0.072 RESID 65 (H): CA 57.365 57.365 58.370 -1.005 RESID 65 (H): CB 29.607 29.607 29.660 -0.053 RESID 65 (H): H 7.324 7.324 7.858 -0.534 RESID 66 (F): N 115.965 115.965 115.127 0.838 RESID 66 (F): HA 4.782 4.782 4.603 0.179 RESID 66 (F): CA 55.666 55.666 58.188 -2.522 RESID 66 (F): CB 38.984 38.984 38.524 0.460 RESID 66 (F): H 7.245 7.245 7.624 -0.379 RESID 67 (R): N 112.179 112.179 118.167 -5.988 RESID 67 (R): HA 4.084 4.084 4.097 -0.013 RESID 67 (R): CA 58.291 58.291 57.836 0.455 RESID 67 (R): CB 31.637 31.637 30.500 1.137 RESID 67 (R): H 6.632 6.632 7.476 -0.844 RESID 68 (S): N 109.181 109.181 109.429 -0.248 RESID 68 (S): HA 4.985 4.985 4.785 0.200 RESID 68 (S): CA 55.664 55.664 56.370 -0.706 RESID 68 (S): CB 67.608 67.608 66.664 0.944 RESID 68 (S): H 8.139 8.139 7.243 0.896 RESID 69 (I): N 122.526 122.526 123.179 -0.653 RESID 69 (I): HA 3.682 3.682 3.743 -0.061 RESID 69 (I): CA 66.738 66.738 65.181 1.557 RESID 69 (I): CB 36.988 36.988 37.709 -0.721 RESID 69 (I): H 9.770 9.770 8.976 0.794 RESID 70 (R): N 118.671 118.671 120.363 -1.692 RESID 70 (R): HA 3.968 3.968 3.913 0.055 RESID 70 (R): CA 60.329 60.329 59.872 0.457 RESID 70 (R): CB 30.300 30.300 29.784 0.516 RESID 70 (R): H 8.860 8.860 8.448 0.412 RESID 71 (S): N 117.722 117.722 115.392 2.330 RESID 71 (S): HA 4.346 4.346 4.099 0.247 RESID 71 (S): CB 62.962 62.962 62.188 0.774 RESID 71 (S): H 8.534 8.534 7.571 0.963 RESID 72 (I): N 127.380 127.380 122.603 4.777 RESID 72 (I): HA 3.925 3.925 3.743 0.182 RESID 72 (I): CA 66.745 66.745 64.772 1.973 RESID 72 (I): CB 37.361 37.361 37.685 -0.324 RESID 72 (I): H 8.789 8.789 7.066 1.723 RESID 73 (D): N 121.443 121.443 120.612 0.831 RESID 73 (D): HA 4.012 4.012 4.275 -0.263 RESID 73 (D): CA 59.100 59.100 57.344 1.756 RESID 73 (D): CB 43.680 43.680 40.558 3.122 RESID 73 (D): H 8.699 8.699 7.877 0.822 RESID 74 (A): N 118.799 118.799 121.967 -3.168 RESID 74 (A): HA 4.039 4.039 4.092 -0.053 RESID 74 (A): CA 55.235 55.235 55.133 0.102 RESID 74 (A): CB 17.949 17.949 18.261 -0.312 RESID 74 (A): H 8.042 8.042 7.596 0.446 RESID 75 (F): N 121.125 121.125 119.689 1.436 RESID 75 (F): HA 4.045 4.045 4.114 -0.069 RESID 75 (F): CA 60.951 60.951 61.772 -0.821 RESID 75 (F): CB 38.871 38.871 39.413 -0.541 RESID 75 (F): H 8.369 8.369 7.803 0.566 RESID 76 (V): N 120.715 120.715 119.083 1.632 RESID 76 (V): HA 2.950 2.950 3.519 -0.569 RESID 76 (V): CA 66.829 66.829 67.150 -0.321 RESID 76 (V): CB 31.227 31.227 31.868 -0.641 RESID 76 (V): H 8.555 8.555 8.273 0.282 RESID 77 (V): N 121.286 121.286 119.724 1.562 RESID 77 (V): HA 3.493 3.493 3.658 -0.165 RESID 77 (V): CA 66.778 66.778 65.429 1.349 RESID 77 (V): CB 31.866 31.866 31.096 0.770 RESID 77 (V): H 8.770 8.770 8.451 0.319 RESID 78 (G): N 106.349 106.349 105.602 0.747 RESID 78 (G): CA 46.632 46.632 46.630 0.002 RESID 78 (G): H 7.976 7.976 8.150 -0.174 RESID 79 (A): N 120.998 120.998 122.353 -1.355 RESID 79 (A): HA 4.207 4.207 4.491 -0.284 RESID 79 (A): CA 52.796 52.796 52.559 0.238 RESID 79 (A): CB 19.266 19.266 20.409 -1.143 RESID 79 (A): H 7.647 7.647 7.210 0.437 RESID 80 (T): N 107.402 107.402 113.503 -6.101 RESID 80 (T): HA 4.454 4.454 4.480 -0.026 RESID 80 (T): CA 61.337 61.337 61.753 -0.416 RESID 80 (T): CB 70.703 70.703 71.010 -0.307 RESID 80 (T): H 7.469 7.469 8.207 -0.738 RESID 81 (T): N 119.746 119.746 118.633 1.113 RESID 81 (T): HA 4.668 4.668 4.661 0.007 RESID 81 (T): CA 60.448 60.448 57.908 2.539 RESID 81 (T): CB 70.062 70.062 69.265 0.797 RESID 81 (T): H 7.684 7.684 8.003 -0.319 RESID 82 (P): HA 4.699 4.699 4.729 -0.030 RESID 82 (P): CA 61.610 61.610 60.626 0.984 RESID 82 (P): CB 31.004 31.004 31.101 -0.097 RESID 83 (P): HA 4.473 4.473 4.266 0.207 RESID 83 (P): CA 62.811 62.811 62.314 0.497 RESID 83 (P): CB 32.081 32.081 32.254 -0.173 RESID 84 (V): N 120.611 120.611 122.830 -2.219 RESID 84 (V): HA 4.047 4.047 4.306 -0.259 RESID 84 (V): CA 62.313 62.313 60.895 1.418 RESID 84 (V): CB 32.872 32.872 34.782 -1.909 RESID 84 (V): H 8.240 8.240 8.190 0.050 RESID 85 (E): N 125.076 125.076 126.253 -1.177 RESID 85 (E): H 8.434 8.434 8.818 -0.384 RESID 86 (A): N 126.280 126.280 119.072 7.208 RESID 86 (A): CA 52.288 52.288 51.093 1.196 RESID 86 (A): H 8.340 8.340 7.425 0.915 RESID 87 (K): N 121.709 121.709 119.513 2.196 RESID 87 (K): CB 33.204 33.204 32.471 0.733 RESID 87 (K): H 8.334 8.334 9.119 -0.785 RESID 88 (L): N 125.379 125.379 119.359 6.020 RESID 88 (L): HA 0.000 0.000 4.414 -4.414 RESID 88 (L): H 8.435 8.435 7.610 0.825 N HA C CA CB H RESID 3 (H): -2.077 1.030 ----- -1.801 3.925 1.273 RESID 4 (A): 2.013 -0.129 ----- 1.750 -0.308 -0.611 RESID 5 (S): -0.190 0.184 ----- 0.880 -0.287 0.543 RESID 6 (V): -0.174 0.261 ----- 0.058 1.166 0.149 RESID 7 (I): 1.504 0.514 ----- -0.118 1.229 1.149 RESID 8 (A): -0.744 -0.082 ----- 0.764 0.278 1.142 RESID 9 (Q): -4.173 -0.257 ----- 0.571 -0.465 -0.631 RESID 10 (F): -1.888 -0.087 ----- -0.891 -0.665 -1.313 RESID 11 (V): 0.829 -0.562 ----- 0.473 -0.304 0.381 RESID 12 (V): -2.951 -0.101 ----- -0.973 -0.071 -0.178 RESID 13 (E): -0.991 -0.181 ----- 0.112 -0.062 -0.284 RESID 14 (E): -3.831 -0.044 ----- -1.636 0.456 0.095 RESID 15 (F): -1.141 0.426 ----- -1.645 1.934 0.894 RESID 16 (L): 1.441 0.151 ----- 0.038 1.135 -0.202 RESID 17 (P): ----- -0.168 ----- 1.127 ----- ----- RESID 18 (D): -1.402 0.093 ----- ----- 0.573 -0.290 RESID 19 (V): 1.626 -0.042 ----- 0.321 -1.113 0.652 RESID 20 (A): 0.528 0.218 ----- -0.722 -0.693 0.327 RESID 21 (P): ----- -0.163 ----- 0.924 -0.619 ----- RESID 22 (A): -2.161 -0.096 ----- -0.091 0.395 0.043 RESID 23 (D): -1.981 -0.092 ----- 0.125 -0.204 0.243 RESID 24 (V): 0.458 -0.288 ----- 0.985 -1.498 -0.279 RESID 25 (D): 1.568 -0.008 ----- -0.080 ----- -0.300 RESID 26 (V): 2.005 0.258 ----- 0.920 -0.228 0.598 RESID 27 (D): -1.680 0.512 ----- -0.339 2.535 0.653 RESID 28 (L): 2.316 -0.376 ----- 0.994 0.121 -0.027 RESID 29 (D): -0.023 0.074 ----- ----- ----- 0.131 RESID 30 (L): 4.557 -0.194 ----- -0.162 0.490 0.919 RESID 31 (V): -0.172 0.663 ----- -2.061 1.212 0.359 RESID 32 (D): 5.174 0.015 ----- 0.200 0.760 1.395 RESID 33 (N): -6.966 0.424 ----- 1.398 1.134 -0.619 RESID 34 (G): -2.295 ----- ----- -0.476 ----- -1.018 RESID 35 (V): -2.751 0.203 ----- -0.635 -0.088 0.436 RESID 36 (I): -2.295 -0.101 ----- -2.378 1.280 -1.476 RESID 37 (D): 5.268 0.756 ----- -5.601 0.783 -0.424 RESID 38 (S): 0.099 -0.359 ----- 0.812 ----- ----- RESID 39 (L): -0.941 0.166 ----- -1.048 -0.562 -0.317 RESID 40 (G): 5.624 ----- ----- 1.258 ----- 1.154 RESID 41 (L): -0.912 -0.306 ----- 0.337 -0.480 0.129 RESID 42 (L): -2.699 0.034 ----- -0.239 -0.695 -0.593 RESID 43 (K): -0.172 0.222 ----- -0.159 0.202 0.126 RESID 44 (V): 0.487 -0.099 ----- -0.549 -0.082 -0.287 RESID 45 (I): -1.003 -0.413 ----- 2.594 2.487 0.258 RESID 46 (A): -2.310 0.047 ----- 0.024 -0.396 -0.026 RESID 47 (W): 0.083 -0.165 ----- 1.250 -1.575 -0.455 RESID 48 (L): -2.689 0.525 ----- -0.499 0.532 -0.425 RESID 49 (E): -0.494 -0.063 ----- 0.184 0.215 -0.366 RESID 50 (D): 0.439 -0.138 ----- 0.429 1.366 0.061 RESID 51 (R): -0.662 -0.276 ----- -1.756 -1.328 1.289 RESID 52 (F): -2.294 0.090 ----- -1.348 1.198 -0.709 RESID 53 (G): 1.052 ----- ----- 1.092 ----- -0.556 RESID 54 (I): -1.860 -0.166 ----- 0.003 0.545 -0.322 RESID 55 (A): 0.515 0.166 ----- -1.009 ----- 0.087 RESID 56 (A): 2.966 0.149 ----- 0.167 0.160 0.247 RESID 57 (D): -0.314 0.025 ----- 0.653 ----- -0.002 RESID 58 (D): -1.142 0.218 ----- 0.002 ----- -0.327 RESID 59 (V): -5.617 -0.142 ----- 1.520 -2.122 -0.388 RESID 60 (E): -3.570 -0.124 ----- 0.008 -0.347 0.005 RESID 61 (L): -0.471 -0.217 ----- 1.203 -1.686 -0.141 RESID 62 (S): 0.452 0.017 ----- ----- -0.335 -0.380 RESID 63 (P): ----- -0.281 ----- -0.092 ----- ----- RESID 64 (E): -1.988 -0.265 ----- -0.648 -0.285 -0.696 RESID 65 (H): -4.452 0.072 ----- -1.005 -0.053 -0.534 RESID 66 (F): 0.838 0.179 ----- -2.522 0.460 -0.379 RESID 67 (R): -5.988 -0.013 ----- 0.455 1.137 -0.844 RESID 68 (S): -0.248 0.200 ----- -0.706 0.944 0.896 RESID 69 (I): -0.653 -0.061 ----- 1.557 -0.721 0.794 RESID 70 (R): -1.692 0.055 ----- 0.457 0.516 0.412 RESID 71 (S): 2.330 0.247 ----- ----- 0.774 0.963 RESID 72 (I): 4.777 0.182 ----- 1.973 -0.324 1.723 RESID 73 (D): 0.831 -0.263 ----- 1.756 3.122 0.822 RESID 74 (A): -3.168 -0.053 ----- 0.102 -0.312 0.446 RESID 75 (F): 1.436 -0.069 ----- -0.821 -0.541 0.566 RESID 76 (V): 1.632 -0.569 ----- -0.321 -0.641 0.282 RESID 77 (V): 1.562 -0.165 ----- 1.349 0.770 0.319 RESID 78 (G): 0.747 ----- ----- 0.002 ----- -0.174 RESID 79 (A): -1.355 -0.284 ----- 0.238 -1.143 0.437 RESID 80 (T): -6.101 -0.026 ----- -0.416 -0.307 -0.738 RESID 81 (T): 1.113 0.007 ----- 2.539 0.797 -0.319 RESID 82 (P): ----- -0.030 ----- 0.984 -0.097 ----- RESID 83 (P): ----- 0.207 ----- 0.497 -0.173 ----- RESID 84 (V): -2.219 -0.259 ----- 1.418 -1.909 0.050 RESID 85 (E): -1.177 ----- ----- ----- ----- -0.384 RESID 86 (A): 7.208 ----- ----- 1.196 ----- 0.915 RESID 87 (K): 2.196 ----- ----- ----- 0.733 -0.785 RESID 88 (L): 6.020 -4.414 ----- ----- ----- 0.825 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 82 Average Difference: 0.295 +/- 2.709 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 80 Average Difference: 0.047 +/- 0.567 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 80 Average Difference: -0.091 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 72 Average Difference: -0.187 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 81 Average Difference: -0.092 +/- 0.656 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 120.226 3.545 RESID 2 (Q): HA 4.130 4.130 4.435 -0.305 RESID 2 (Q): CA 57.549 57.549 55.587 1.962 RESID 2 (Q): CB 30.162 30.162 28.913 1.250 RESID 2 (Q): H 9.634 9.634 8.645 0.989 RESID 3 (H): N 119.013 119.013 117.131 1.882 RESID 3 (H): HA 5.184 5.184 4.115 1.069 RESID 3 (H): CA 55.003 55.003 56.974 -1.971 RESID 3 (H): CB 31.088 31.088 27.540 3.548 RESID 3 (H): H 9.946 9.946 8.621 1.325 RESID 4 (A): N 122.550 122.550 121.153 1.397 RESID 4 (A): HA 3.891 3.891 4.006 -0.115 RESID 4 (A): CA 56.560 56.560 55.053 1.507 RESID 4 (A): CB 18.792 18.792 18.883 -0.091 RESID 4 (A): H 7.524 7.524 8.206 -0.682 RESID 5 (S): N 112.310 112.310 113.520 -1.210 RESID 5 (S): HA 4.295 4.295 4.228 0.067 RESID 5 (S): CA 62.089 62.089 61.237 0.852 RESID 5 (S): CB 62.421 62.421 62.455 -0.034 RESID 5 (S): H 8.772 8.772 8.203 0.569 RESID 6 (V): N 122.625 122.625 122.611 0.014 RESID 6 (V): HA 4.111 4.111 3.840 0.271 RESID 6 (V): CA 65.708 65.708 66.312 -0.604 RESID 6 (V): CB 32.740 32.740 31.607 1.133 RESID 6 (V): H 7.657 7.657 7.520 0.137 RESID 7 (I): N 121.536 121.536 120.279 1.257 RESID 7 (I): HA 4.226 4.226 3.608 0.618 RESID 7 (I): CA 65.293 65.293 65.707 -0.414 RESID 7 (I): CB 38.631 38.631 37.347 1.284 RESID 7 (I): H 8.526 8.526 7.316 1.210 RESID 8 (A): N 121.229 121.229 121.164 0.065 RESID 8 (A): HA 3.896 3.896 4.014 -0.118 RESID 8 (A): CA 56.242 56.242 55.416 0.826 RESID 8 (A): CB 18.731 18.731 18.046 0.685 RESID 8 (A): H 8.946 8.946 7.728 1.218 RESID 9 (Q): N 114.998 114.998 119.485 -4.487 RESID 9 (Q): HA 3.873 3.873 4.089 -0.216 RESID 9 (Q): CA 58.959 58.959 59.126 -0.167 RESID 9 (Q): CB 27.813 27.813 28.858 -1.045 RESID 9 (Q): H 7.731 7.731 8.354 -0.623 RESID 10 (F): N 120.075 120.075 121.261 -1.186 RESID 10 (F): HA 4.078 4.078 4.248 -0.170 RESID 10 (F): CA 60.853 60.853 61.843 -0.990 RESID 10 (F): CB 38.823 38.823 39.306 -0.483 RESID 10 (F): H 7.299 7.299 8.884 -1.585 RESID 11 (V): N 117.458 117.458 118.868 -1.410 RESID 11 (V): HA 3.307 3.307 3.827 -0.520 RESID 11 (V): CA 66.444 66.444 66.231 0.213 RESID 11 (V): CB 31.688 31.688 32.319 -0.631 RESID 11 (V): H 8.363 8.363 8.034 0.329 RESID 12 (V): N 117.722 117.722 119.473 -1.751 RESID 12 (V): HA 3.747 3.747 3.798 -0.051 RESID 12 (V): CA 65.919 65.919 67.108 -1.189 RESID 12 (V): CB 31.267 31.267 31.455 -0.188 RESID 12 (V): H 8.289 8.289 8.434 -0.145 RESID 13 (E): N 117.827 117.827 119.746 -1.919 RESID 13 (E): HA 3.742 3.742 3.957 -0.215 RESID 13 (E): CA 59.193 59.193 59.238 -0.045 RESID 13 (E): CB 29.494 29.494 29.315 0.179 RESID 13 (E): H 7.758 7.758 8.566 -0.808 RESID 14 (E): N 113.425 113.425 117.716 -4.291 RESID 14 (E): HA 3.772 3.772 3.780 -0.008 RESID 14 (E): CA 56.607 56.607 57.898 -1.291 RESID 14 (E): CB 29.499 29.499 29.400 0.099 RESID 14 (E): H 7.604 7.604 7.620 -0.016 RESID 15 (F): N 114.097 114.097 114.730 -0.633 RESID 15 (F): HA 4.941 4.941 4.665 0.276 RESID 15 (F): CA 57.993 57.993 58.968 -0.974 RESID 15 (F): CB 41.992 41.992 41.039 0.953 RESID 15 (F): H 7.916 7.916 7.418 0.498 RESID 16 (L): N 121.405 121.405 121.015 0.390 RESID 16 (L): HA 4.967 4.967 4.854 0.113 RESID 16 (L): CA 52.317 52.317 52.562 -0.245 RESID 16 (L): CB 44.735 44.735 43.700 1.035 RESID 16 (L): H 8.046 8.046 8.262 -0.216 RESID 17 (P): HA 4.374 4.374 4.608 -0.234 RESID 17 (P): CA 64.665 64.665 63.199 1.466 RESID 18 (D): N 116.413 116.413 118.086 -1.673 RESID 18 (D): HA 4.584 4.584 4.594 -0.010 RESID 18 (D): CB 40.590 40.590 40.592 -0.002 RESID 18 (D): H 8.415 8.415 8.621 -0.206 RESID 19 (V): N 122.077 122.077 119.730 2.347 RESID 19 (V): HA 4.113 4.113 4.229 -0.116 RESID 19 (V): CA 61.347 61.347 60.915 0.432 RESID 19 (V): CB 33.387 33.387 34.890 -1.503 RESID 19 (V): H 7.771 7.771 7.172 0.599 RESID 20 (A): N 129.197 129.197 129.759 -0.562 RESID 20 (A): HA 4.588 4.588 4.434 0.154 RESID 20 (A): CA 50.228 50.228 50.919 -0.691 RESID 20 (A): CB 17.423 17.423 17.913 -0.490 RESID 20 (A): H 8.765 8.765 8.473 0.292 RESID 21 (P): HA 4.074 4.074 4.242 -0.168 RESID 21 (P): CA 66.141 66.141 65.170 0.971 RESID 21 (P): CB 31.338 31.338 31.986 -0.648 RESID 22 (A): N 115.949 115.949 118.389 -2.440 RESID 22 (A): HA 4.117 4.117 4.214 -0.097 RESID 22 (A): CA 53.783 53.783 53.888 -0.105 RESID 22 (A): CB 18.752 18.752 18.372 0.380 RESID 22 (A): H 8.074 8.074 8.030 0.044 RESID 23 (D): N 115.451 115.451 117.659 -2.208 RESID 23 (D): HA 4.652 4.652 4.746 -0.094 RESID 23 (D): CA 54.444 54.444 54.375 0.069 RESID 23 (D): CB 41.140 41.140 41.240 -0.100 RESID 23 (D): H 8.023 8.023 7.784 0.239 RESID 24 (V): N 121.382 121.382 120.391 0.991 RESID 24 (V): HA 3.828 3.828 4.099 -0.271 RESID 24 (V): CA 62.311 62.311 61.824 0.487 RESID 24 (V): CB 31.864 31.864 33.530 -1.666 RESID 24 (V): H 7.072 7.072 7.327 -0.255 RESID 25 (D): N 129.258 129.258 126.648 2.610 RESID 25 (D): HA 4.572 4.572 4.553 0.019 RESID 25 (D): CA 54.470 54.470 53.899 0.571 RESID 25 (D): H 8.499 8.499 8.731 -0.232 RESID 26 (V): N 121.736 121.736 119.566 2.170 RESID 26 (V): HA 4.108 4.108 3.860 0.248 RESID 26 (V): CA 64.476 64.476 63.480 0.996 RESID 26 (V): CB 31.217 31.217 31.376 -0.159 RESID 26 (V): H 8.566 8.566 7.938 0.628 RESID 27 (D): N 116.233 116.233 119.349 -3.116 RESID 27 (D): HA 5.154 5.154 4.652 0.502 RESID 27 (D): CA 54.123 54.123 53.674 0.449 RESID 27 (D): CB 42.592 42.592 41.575 1.017 RESID 27 (D): H 8.638 8.638 7.948 0.690 RESID 28 (L): N 125.046 125.046 122.135 2.911 RESID 28 (L): HA 4.026 4.026 4.406 -0.380 RESID 28 (L): CA 55.867 55.867 54.853 1.014 RESID 28 (L): CB 43.408 43.408 43.527 -0.119 RESID 28 (L): H 7.389 7.389 7.447 -0.058 RESID 29 (D): N 125.807 125.807 126.338 -0.531 RESID 29 (D): HA 4.831 4.831 4.756 0.075 RESID 29 (D): H 8.731 8.731 8.625 0.106 RESID 30 (L): N 130.007 130.007 121.206 8.801 RESID 30 (L): HA 3.898 3.898 4.361 -0.463 RESID 30 (L): CA 56.419 56.419 56.145 0.274 RESID 30 (L): CB 42.123 42.123 41.376 0.747 RESID 30 (L): H 9.744 9.744 8.325 1.419 RESID 31 (V): N 121.093 121.093 122.383 -1.290 RESID 31 (V): HA 4.226 4.226 3.567 0.659 RESID 31 (V): CA 64.391 64.391 66.106 -1.715 RESID 31 (V): CB 32.181 32.181 31.553 0.628 RESID 31 (V): H 8.166 8.166 7.791 0.375 RESID 32 (D): N 124.657 124.657 119.784 4.873 RESID 32 (D): HA 4.364 4.364 4.364 -0.000 RESID 32 (D): CA 57.119 57.119 56.715 0.404 RESID 32 (D): CB 40.760 40.760 40.504 0.256 RESID 32 (D): H 9.365 9.365 8.024 1.341 RESID 33 (N): N 111.260 111.260 117.429 -6.169 RESID 33 (N): HA 4.740 4.740 4.600 0.140 RESID 33 (N): CA 53.812 53.812 52.534 1.278 RESID 33 (N): CB 39.106 39.106 37.962 1.144 RESID 33 (N): H 7.423 7.423 7.895 -0.472 RESID 34 (G): N 106.935 106.935 109.642 -2.707 RESID 34 (G): CA 46.624 46.624 46.914 -0.290 RESID 34 (G): H 7.648 7.648 8.535 -0.887 RESID 35 (V): N 120.307 120.307 122.566 -2.259 RESID 35 (V): HA 3.780 3.780 3.642 0.138 RESID 35 (V): CA 65.025 65.025 64.864 0.161 RESID 35 (V): CB 31.789 31.789 31.760 0.029 RESID 35 (V): H 7.838 7.838 7.454 0.384 RESID 36 (I): N 116.154 116.154 119.456 -3.302 RESID 36 (I): HA 3.759 3.759 3.921 -0.162 RESID 36 (I): CA 60.576 60.576 63.520 -2.943 RESID 36 (I): CB 39.225 39.225 37.832 1.393 RESID 36 (I): H 7.337 7.337 8.563 -1.226 RESID 37 (D): N 126.730 126.730 120.461 6.269 RESID 37 (D): HA 4.729 4.729 3.726 1.003 RESID 37 (D): CA 51.637 51.637 56.923 -5.286 RESID 37 (D): CB 41.251 41.251 40.323 0.928 RESID 37 (D): H 7.921 7.921 8.379 -0.458 RESID 38 (S): N 113.176 113.176 113.972 -0.796 RESID 38 (S): HA 4.122 4.122 4.536 -0.414 RESID 38 (S): CA 61.062 61.062 59.642 1.420 RESID 39 (L): N 122.521 122.521 123.569 -1.048 RESID 39 (L): HA 4.273 4.273 4.090 0.183 RESID 39 (L): CA 57.370 57.370 58.510 -1.140 RESID 39 (L): CB 41.259 41.259 41.961 -0.702 RESID 39 (L): H 7.675 7.675 7.805 -0.130 RESID 40 (G): N 111.971 111.971 106.283 5.688 RESID 40 (G): CA 48.120 48.120 47.044 1.076 RESID 40 (G): H 8.776 8.776 7.641 1.135 RESID 41 (L): N 122.579 122.579 123.532 -0.953 RESID 41 (L): HA 3.845 3.845 4.170 -0.325 RESID 41 (L): CA 58.265 58.265 57.850 0.415 RESID 41 (L): CB 41.579 41.579 41.960 -0.381 RESID 41 (L): H 8.551 8.551 8.450 0.101 RESID 42 (L): N 116.126 116.126 119.160 -3.034 RESID 42 (L): HA 4.009 4.009 3.946 0.063 RESID 42 (L): CA 58.101 58.101 58.461 -0.360 RESID 42 (L): CB 40.947 40.947 40.863 0.084 RESID 42 (L): H 7.213 7.213 8.390 -1.177 RESID 43 (K): N 119.793 119.793 119.646 0.147 RESID 43 (K): HA 4.282 4.282 4.110 0.172 RESID 43 (K): CA 59.570 59.570 60.066 -0.495 RESID 43 (K): CB 32.537 32.537 32.529 0.008 RESID 43 (K): H 7.664 7.664 7.553 0.111 RESID 44 (V): N 121.147 121.147 120.857 0.290 RESID 44 (V): HA 3.937 3.937 4.002 -0.065 RESID 44 (V): CA 66.818 66.818 66.649 0.169 RESID 44 (V): CB 31.559 31.559 31.954 -0.395 RESID 44 (V): H 8.278 8.278 8.464 -0.186 RESID 45 (I): N 119.222 119.222 120.814 -1.592 RESID 45 (I): HA 3.405 3.405 3.703 -0.298 RESID 45 (I): CA 66.061 66.061 64.218 1.843 RESID 45 (I): CB 38.239 38.239 37.200 1.039 RESID 45 (I): H 8.127 8.127 8.658 -0.531 RESID 46 (A): N 121.011 121.011 122.245 -1.234 RESID 46 (A): HA 4.232 4.232 4.145 0.087 RESID 46 (A): CA 54.960 54.960 55.182 -0.222 RESID 46 (A): CB 18.340 18.340 18.480 -0.140 RESID 46 (A): H 7.811 7.811 7.995 -0.184 RESID 47 (W): N 121.158 121.158 120.831 0.327 RESID 47 (W): HA 4.235 4.235 4.493 -0.258 RESID 47 (W): CA 61.834 61.834 59.643 2.191 RESID 47 (W): CB 28.220 28.220 29.630 -1.410 RESID 47 (W): H 8.094 8.094 8.166 -0.072 RESID 48 (L): N 118.890 118.890 120.626 -1.736 RESID 48 (L): HA 3.573 3.573 3.292 0.281 RESID 48 (L): CA 58.192 58.192 58.367 -0.175 RESID 48 (L): CB 42.254 42.254 41.728 0.526 RESID 48 (L): H 8.704 8.704 8.666 0.038 RESID 49 (E): N 118.917 118.917 117.835 1.082 RESID 49 (E): HA 4.046 4.046 3.982 0.064 RESID 49 (E): CA 59.708 59.708 59.419 0.289 RESID 49 (E): CB 29.616 29.616 29.300 0.316 RESID 49 (E): H 7.808 7.808 8.068 -0.260 RESID 50 (D): N 119.614 119.614 119.573 0.041 RESID 50 (D): HA 4.240 4.240 4.412 -0.172 RESID 50 (D): CA 57.009 57.009 56.574 0.435 RESID 50 (D): CB 42.377 42.377 40.950 1.427 RESID 50 (D): H 7.677 7.677 7.798 -0.121 RESID 51 (R): N 116.918 116.918 116.991 -0.073 RESID 51 (R): HA 3.725 3.725 3.969 -0.244 RESID 51 (R): CA 56.288 56.288 58.170 -1.882 RESID 51 (R): CB 29.284 29.284 30.278 -0.994 RESID 51 (R): H 8.876 8.876 7.489 1.387 RESID 52 (F): N 112.278 112.278 115.287 -3.009 RESID 52 (F): HA 4.657 4.657 4.596 0.061 RESID 52 (F): CA 57.050 57.050 58.291 -1.241 RESID 52 (F): CB 40.752 40.752 39.352 1.400 RESID 52 (F): H 7.330 7.330 7.472 -0.142 RESID 53 (G): N 109.717 109.717 109.129 0.588 RESID 53 (G): CA 46.646 46.646 45.687 0.959 RESID 53 (G): H 7.411 7.411 8.211 -0.800 RESID 54 (I): N 119.148 119.148 120.496 -1.348 RESID 54 (I): HA 3.943 3.943 4.084 -0.141 RESID 54 (I): CA 60.600 60.600 60.804 -0.204 RESID 54 (I): CB 39.509 39.509 38.923 0.586 RESID 54 (I): H 6.901 6.901 7.625 -0.724 RESID 55 (A): N 129.774 129.774 128.696 1.078 RESID 55 (A): HA 4.402 4.402 4.314 0.088 RESID 55 (A): CA 51.648 51.648 52.256 -0.608 RESID 55 (A): H 8.538 8.538 8.421 0.117 RESID 56 (A): N 126.034 126.034 125.797 0.237 RESID 56 (A): HA 4.273 4.273 4.462 -0.189 RESID 56 (A): CA 53.612 53.612 54.372 -0.760 RESID 56 (A): CB 19.122 19.122 18.960 0.162 RESID 56 (A): H 8.620 8.620 8.730 -0.110 RESID 57 (D): N 115.649 115.649 115.545 0.104 RESID 57 (D): HA 4.476 4.476 4.515 -0.039 RESID 57 (D): CA 55.170 55.170 54.475 0.695 RESID 57 (D): H 8.321 8.321 8.177 0.144 RESID 58 (D): N 118.298 118.298 119.343 -1.045 RESID 58 (D): HA 4.668 4.668 4.430 0.238 RESID 58 (D): CA 54.802 54.802 55.997 -1.195 RESID 58 (D): H 7.971 7.971 7.853 0.118 RESID 59 (V): N 118.443 118.443 118.396 0.047 RESID 59 (V): HA 4.209 4.209 4.251 -0.042 RESID 59 (V): CA 62.070 62.070 61.297 0.773 RESID 59 (V): CB 33.330 33.330 34.603 -1.274 RESID 59 (V): H 7.700 7.700 7.362 0.338 RESID 60 (E): N 122.777 122.777 126.193 -3.416 RESID 60 (E): HA 4.283 4.283 4.384 -0.101 RESID 60 (E): CA 56.318 56.318 56.258 0.060 RESID 60 (E): CB 29.877 29.877 30.406 -0.529 RESID 60 (E): H 8.416 8.416 8.390 0.026 RESID 61 (L): N 124.910 124.910 125.118 -0.208 RESID 61 (L): HA 4.357 4.357 4.633 -0.276 RESID 61 (L): CA 55.162 55.162 54.453 0.709 RESID 61 (L): CB 41.845 41.845 43.199 -1.353 RESID 61 (L): H 8.249 8.249 8.463 -0.214 RESID 62 (S): N 118.228 118.228 116.928 1.300 RESID 62 (S): HA 4.816 4.816 4.966 -0.150 RESID 62 (S): CB 63.963 63.963 65.657 -1.694 RESID 62 (S): H 8.025 8.025 8.187 -0.162 RESID 63 (P): HA 4.254 4.254 4.620 -0.366 RESID 63 (P): CA 64.894 64.894 65.057 -0.163 RESID 64 (E): N 116.457 116.457 118.196 -1.739 RESID 64 (E): HA 3.867 3.867 4.102 -0.235 RESID 64 (E): CA 58.746 58.746 59.175 -0.429 RESID 64 (E): CB 28.707 28.707 29.235 -0.528 RESID 64 (E): H 8.310 8.310 8.987 -0.677 RESID 65 (H): N 114.998 114.998 118.895 -3.897 RESID 65 (H): HA 4.297 4.297 4.041 0.256 RESID 65 (H): CA 57.365 57.365 58.079 -0.714 RESID 65 (H): CB 29.607 29.607 29.389 0.218 RESID 65 (H): H 7.324 7.324 7.632 -0.308 RESID 66 (F): N 115.965 115.965 114.887 1.078 RESID 66 (F): HA 4.782 4.782 4.419 0.363 RESID 66 (F): CA 55.666 55.666 58.291 -2.625 RESID 66 (F): CB 38.984 38.984 38.382 0.602 RESID 66 (F): H 7.245 7.245 7.345 -0.100 RESID 67 (R): N 112.179 112.179 118.194 -6.015 RESID 67 (R): HA 4.084 4.084 3.997 0.087 RESID 67 (R): CA 58.291 58.291 58.164 0.127 RESID 67 (R): CB 31.637 31.637 30.904 0.733 RESID 67 (R): H 6.632 6.632 7.545 -0.913 RESID 68 (S): N 109.181 109.181 109.580 -0.399 RESID 68 (S): HA 4.985 4.985 4.689 0.296 RESID 68 (S): CA 55.664 55.664 56.324 -0.660 RESID 68 (S): CB 67.608 67.608 65.963 1.645 RESID 68 (S): H 8.139 8.139 7.319 0.820 RESID 69 (I): N 122.526 122.526 123.546 -1.020 RESID 69 (I): HA 3.682 3.682 3.731 -0.049 RESID 69 (I): CA 66.738 66.738 65.257 1.481 RESID 69 (I): CB 36.988 36.988 37.729 -0.741 RESID 69 (I): H 9.770 9.770 8.950 0.820 RESID 70 (R): N 118.671 118.671 120.350 -1.679 RESID 70 (R): HA 3.968 3.968 3.907 0.061 RESID 70 (R): CA 60.329 60.329 59.985 0.344 RESID 70 (R): CB 30.300 30.300 29.808 0.492 RESID 70 (R): H 8.860 8.860 8.521 0.339 RESID 71 (S): N 117.722 117.722 115.547 2.175 RESID 71 (S): HA 4.346 4.346 4.183 0.163 RESID 71 (S): CB 62.962 62.962 62.751 0.211 RESID 71 (S): H 8.534 8.534 7.622 0.912 RESID 72 (I): N 127.380 127.380 122.085 5.295 RESID 72 (I): HA 3.925 3.925 3.547 0.378 RESID 72 (I): CA 66.745 66.745 65.000 1.745 RESID 72 (I): CB 37.361 37.361 37.556 -0.195 RESID 72 (I): H 8.789 8.789 7.026 1.763 RESID 73 (D): N 121.443 121.443 120.963 0.480 RESID 73 (D): HA 4.012 4.012 4.253 -0.241 RESID 73 (D): CA 59.100 59.100 57.392 1.708 RESID 73 (D): CB 43.680 43.680 40.564 3.116 RESID 73 (D): H 8.699 8.699 7.995 0.704 RESID 74 (A): N 118.799 118.799 122.667 -3.868 RESID 74 (A): HA 4.039 4.039 4.120 -0.081 RESID 74 (A): CA 55.235 55.235 55.083 0.152 RESID 74 (A): CB 17.949 17.949 18.601 -0.652 RESID 74 (A): H 8.042 8.042 7.923 0.119 RESID 75 (F): N 121.125 121.125 118.342 2.783 RESID 75 (F): HA 4.045 4.045 4.192 -0.147 RESID 75 (F): CA 60.951 60.951 61.592 -0.641 RESID 75 (F): CB 38.871 38.871 38.717 0.154 RESID 75 (F): H 8.369 8.369 8.053 0.316 RESID 76 (V): N 120.715 120.715 119.128 1.587 RESID 76 (V): HA 2.950 2.950 3.611 -0.661 RESID 76 (V): CA 66.829 66.829 67.080 -0.251 RESID 76 (V): CB 31.227 31.227 31.291 -0.064 RESID 76 (V): H 8.555 8.555 8.529 0.026 RESID 77 (V): N 121.286 121.286 119.729 1.557 RESID 77 (V): HA 3.493 3.493 3.626 -0.133 RESID 77 (V): CA 66.778 66.778 66.309 0.469 RESID 77 (V): CB 31.866 31.866 31.566 0.300 RESID 77 (V): H 8.770 8.770 8.492 0.278 RESID 78 (G): N 106.349 106.349 105.878 0.471 RESID 78 (G): CA 46.632 46.632 46.664 -0.032 RESID 78 (G): H 7.976 7.976 8.066 -0.090 RESID 79 (A): N 120.998 120.998 122.178 -1.180 RESID 79 (A): HA 4.207 4.207 4.617 -0.410 RESID 79 (A): CA 52.796 52.796 53.005 -0.209 RESID 79 (A): CB 19.266 19.266 20.585 -1.319 RESID 79 (A): H 7.647 7.647 7.344 0.303 RESID 80 (T): N 107.402 107.402 114.192 -6.790 RESID 80 (T): HA 4.454 4.454 4.432 0.022 RESID 80 (T): CA 61.337 61.337 61.754 -0.417 RESID 80 (T): CB 70.703 70.703 70.811 -0.107 RESID 80 (T): H 7.469 7.469 8.278 -0.809 RESID 81 (T): N 119.746 119.746 118.081 1.665 RESID 81 (T): HA 4.668 4.668 4.630 0.038 RESID 81 (T): CA 60.448 60.448 58.285 2.163 RESID 81 (T): CB 70.062 70.062 69.371 0.691 RESID 81 (T): H 7.684 7.684 8.008 -0.324 RESID 82 (P): HA 4.699 4.699 4.740 -0.041 RESID 82 (P): CA 61.610 61.610 60.825 0.785 RESID 82 (P): CB 31.004 31.004 31.352 -0.348 RESID 83 (P): HA 4.473 4.473 4.300 0.173 RESID 83 (P): CA 62.811 62.811 62.318 0.493 RESID 83 (P): CB 32.081 32.081 32.213 -0.132 RESID 84 (V): N 120.611 120.611 122.491 -1.880 RESID 84 (V): HA 4.047 4.047 4.227 -0.180 RESID 84 (V): CA 62.313 62.313 61.206 1.107 RESID 84 (V): CB 32.872 32.872 34.425 -1.553 RESID 84 (V): H 8.240 8.240 8.098 0.142 RESID 85 (E): N 125.076 125.076 126.679 -1.603 RESID 85 (E): H 8.434 8.434 8.902 -0.468 RESID 86 (A): N 126.280 126.280 117.220 9.060 RESID 86 (A): CA 52.288 52.288 50.968 1.320 RESID 86 (A): H 8.340 8.340 7.617 0.723 RESID 87 (K): N 121.709 121.709 123.033 -1.324 RESID 87 (K): CB 33.204 33.204 32.204 1.000 RESID 87 (K): H 8.334 8.334 9.521 -1.187 RESID 88 (L): N 125.379 125.379 118.325 7.054 RESID 88 (L): HA 0.000 0.000 3.966 -3.966 RESID 88 (L): H 8.435 8.435 8.015 0.420 N HA C CA CB H RESID 3 (H): 1.882 1.069 ----- -1.971 3.548 1.325 RESID 4 (A): 1.397 -0.115 ----- 1.507 -0.091 -0.682 RESID 5 (S): -1.210 0.067 ----- 0.852 -0.034 0.569 RESID 6 (V): 0.014 0.271 ----- -0.604 1.133 0.137 RESID 7 (I): 1.257 0.618 ----- -0.414 1.284 1.210 RESID 8 (A): 0.065 -0.118 ----- 0.826 0.685 1.218 RESID 9 (Q): -4.487 -0.216 ----- -0.167 -1.045 -0.623 RESID 10 (F): -1.186 -0.170 ----- -0.990 -0.483 -1.585 RESID 11 (V): -1.410 -0.520 ----- 0.213 -0.631 0.329 RESID 12 (V): -1.751 -0.051 ----- -1.189 -0.188 -0.145 RESID 13 (E): -1.919 -0.215 ----- -0.045 0.179 -0.808 RESID 14 (E): -4.291 -0.008 ----- -1.291 0.099 -0.016 RESID 15 (F): -0.633 0.276 ----- -0.974 0.953 0.498 RESID 16 (L): 0.390 0.113 ----- -0.245 1.035 -0.216 RESID 17 (P): ----- -0.234 ----- 1.466 ----- ----- RESID 18 (D): -1.673 -0.010 ----- ----- -0.002 -0.206 RESID 19 (V): 2.347 -0.116 ----- 0.432 -1.503 0.599 RESID 20 (A): -0.562 0.154 ----- -0.691 -0.490 0.292 RESID 21 (P): ----- -0.168 ----- 0.971 -0.648 ----- RESID 22 (A): -2.440 -0.097 ----- -0.105 0.380 0.044 RESID 23 (D): -2.208 -0.094 ----- 0.069 -0.100 0.239 RESID 24 (V): 0.991 -0.271 ----- 0.487 -1.666 -0.255 RESID 25 (D): 2.610 0.019 ----- 0.571 ----- -0.232 RESID 26 (V): 2.170 0.248 ----- 0.996 -0.159 0.628 RESID 27 (D): -3.116 0.502 ----- 0.449 1.017 0.690 RESID 28 (L): 2.911 -0.380 ----- 1.014 -0.119 -0.058 RESID 29 (D): -0.531 0.075 ----- ----- ----- 0.106 RESID 30 (L): 8.801 -0.463 ----- 0.274 0.747 1.419 RESID 31 (V): -1.290 0.659 ----- -1.715 0.628 0.375 RESID 32 (D): 4.873 -0.000 ----- 0.404 0.256 1.341 RESID 33 (N): -6.169 0.140 ----- 1.278 1.144 -0.472 RESID 34 (G): -2.707 ----- ----- -0.290 ----- -0.887 RESID 35 (V): -2.259 0.138 ----- 0.161 0.029 0.384 RESID 36 (I): -3.302 -0.162 ----- -2.943 1.393 -1.226 RESID 37 (D): 6.269 1.003 ----- -5.286 0.928 -0.458 RESID 38 (S): -0.796 -0.414 ----- 1.420 ----- ----- RESID 39 (L): -1.048 0.183 ----- -1.140 -0.702 -0.130 RESID 40 (G): 5.688 ----- ----- 1.076 ----- 1.135 RESID 41 (L): -0.953 -0.325 ----- 0.415 -0.381 0.101 RESID 42 (L): -3.034 0.063 ----- -0.360 0.084 -1.177 RESID 43 (K): 0.147 0.172 ----- -0.495 0.008 0.111 RESID 44 (V): 0.290 -0.065 ----- 0.169 -0.395 -0.186 RESID 45 (I): -1.592 -0.298 ----- 1.843 1.039 -0.531 RESID 46 (A): -1.234 0.087 ----- -0.222 -0.140 -0.184 RESID 47 (W): 0.327 -0.258 ----- 2.191 -1.410 -0.072 RESID 48 (L): -1.736 0.281 ----- -0.175 0.526 0.038 RESID 49 (E): 1.082 0.064 ----- 0.289 0.316 -0.260 RESID 50 (D): 0.041 -0.172 ----- 0.435 1.427 -0.121 RESID 51 (R): -0.073 -0.244 ----- -1.882 -0.994 1.387 RESID 52 (F): -3.009 0.061 ----- -1.241 1.400 -0.142 RESID 53 (G): 0.588 ----- ----- 0.959 ----- -0.800 RESID 54 (I): -1.348 -0.141 ----- -0.204 0.586 -0.724 RESID 55 (A): 1.078 0.088 ----- -0.608 ----- 0.117 RESID 56 (A): 0.237 -0.189 ----- -0.760 0.162 -0.110 RESID 57 (D): 0.104 -0.039 ----- 0.695 ----- 0.144 RESID 58 (D): -1.045 0.238 ----- -1.195 ----- 0.118 RESID 59 (V): 0.047 -0.042 ----- 0.773 -1.274 0.338 RESID 60 (E): -3.416 -0.101 ----- 0.060 -0.529 0.026 RESID 61 (L): -0.208 -0.276 ----- 0.709 -1.353 -0.214 RESID 62 (S): 1.300 -0.150 ----- ----- -1.694 -0.162 RESID 63 (P): ----- -0.366 ----- -0.163 ----- ----- RESID 64 (E): -1.739 -0.235 ----- -0.429 -0.528 -0.677 RESID 65 (H): -3.897 0.256 ----- -0.714 0.218 -0.308 RESID 66 (F): 1.078 0.363 ----- -2.625 0.602 -0.100 RESID 67 (R): -6.015 0.087 ----- 0.127 0.733 -0.913 RESID 68 (S): -0.399 0.296 ----- -0.660 1.645 0.820 RESID 69 (I): -1.020 -0.049 ----- 1.481 -0.741 0.820 RESID 70 (R): -1.679 0.061 ----- 0.344 0.492 0.339 RESID 71 (S): 2.175 0.163 ----- ----- 0.211 0.912 RESID 72 (I): 5.295 0.378 ----- 1.745 -0.195 1.763 RESID 73 (D): 0.480 -0.241 ----- 1.708 3.116 0.704 RESID 74 (A): -3.868 -0.081 ----- 0.152 -0.652 0.119 RESID 75 (F): 2.783 -0.147 ----- -0.641 0.154 0.316 RESID 76 (V): 1.587 -0.661 ----- -0.251 -0.064 0.026 RESID 77 (V): 1.557 -0.133 ----- 0.469 0.300 0.278 RESID 78 (G): 0.471 ----- ----- -0.032 ----- -0.090 RESID 79 (A): -1.180 -0.410 ----- -0.209 -1.319 0.303 RESID 80 (T): -6.790 0.022 ----- -0.417 -0.107 -0.809 RESID 81 (T): 1.665 0.038 ----- 2.163 0.691 -0.324 RESID 82 (P): ----- -0.041 ----- 0.785 -0.348 ----- RESID 83 (P): ----- 0.173 ----- 0.493 -0.132 ----- RESID 84 (V): -1.880 -0.180 ----- 1.107 -1.553 0.142 RESID 85 (E): -1.603 ----- ----- ----- ----- -0.468 RESID 86 (A): 9.060 ----- ----- 1.320 ----- 0.723 RESID 87 (K): -1.324 ----- ----- ----- 1.000 -1.187 RESID 88 (L): 7.054 -3.966 ----- ----- ----- 0.420 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 82 Average Difference: 0.127 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.533 ppm Count: 80 Average Difference: 0.056 +/- 0.533 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 80 Average Difference: -0.044 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 72 Average Difference: -0.135 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 81 Average Difference: -0.074 +/- 0.667 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 119.187 4.584 RESID 2 (Q): HA 4.130 4.130 4.612 -0.482 RESID 2 (Q): CA 57.549 57.549 55.168 2.381 RESID 2 (Q): CB 30.162 30.162 30.611 -0.449 RESID 2 (Q): H 9.634 9.634 8.479 1.155 RESID 3 (H): N 119.013 119.013 118.712 0.301 RESID 3 (H): HA 5.184 5.184 4.094 1.090 RESID 3 (H): CA 55.003 55.003 57.634 -2.631 RESID 3 (H): CB 31.088 31.088 29.638 1.450 RESID 3 (H): H 9.946 9.946 8.802 1.144 RESID 4 (A): N 122.550 122.550 120.520 2.030 RESID 4 (A): HA 3.891 3.891 3.977 -0.086 RESID 4 (A): CA 56.560 56.560 55.354 1.206 RESID 4 (A): CB 18.792 18.792 18.871 -0.079 RESID 4 (A): H 7.524 7.524 8.522 -0.998 RESID 5 (S): N 112.310 112.310 112.213 0.097 RESID 5 (S): HA 4.295 4.295 4.107 0.188 RESID 5 (S): CA 62.089 62.089 61.532 0.557 RESID 5 (S): CB 62.421 62.421 62.399 0.022 RESID 5 (S): H 8.772 8.772 8.220 0.552 RESID 6 (V): N 122.625 122.625 122.647 -0.022 RESID 6 (V): HA 4.111 4.111 3.770 0.341 RESID 6 (V): CA 65.708 65.708 66.337 -0.629 RESID 6 (V): CB 32.740 32.740 31.379 1.361 RESID 6 (V): H 7.657 7.657 7.124 0.533 RESID 7 (I): N 121.536 121.536 120.991 0.545 RESID 7 (I): HA 4.226 4.226 3.749 0.477 RESID 7 (I): CA 65.293 65.293 65.960 -0.667 RESID 7 (I): CB 38.631 38.631 37.378 1.253 RESID 7 (I): H 8.526 8.526 7.824 0.702 RESID 8 (A): N 121.229 121.229 121.603 -0.374 RESID 8 (A): HA 3.896 3.896 4.013 -0.117 RESID 8 (A): CA 56.242 56.242 55.503 0.739 RESID 8 (A): CB 18.731 18.731 17.995 0.736 RESID 8 (A): H 8.946 8.946 8.082 0.864 RESID 9 (Q): N 114.998 114.998 119.375 -4.377 RESID 9 (Q): HA 3.873 3.873 4.017 -0.144 RESID 9 (Q): CA 58.959 58.959 58.943 0.016 RESID 9 (Q): CB 27.813 27.813 28.873 -1.060 RESID 9 (Q): H 7.731 7.731 8.250 -0.519 RESID 10 (F): N 120.075 120.075 121.225 -1.150 RESID 10 (F): HA 4.078 4.078 4.217 -0.139 RESID 10 (F): CA 60.853 60.853 61.406 -0.552 RESID 10 (F): CB 38.823 38.823 39.450 -0.627 RESID 10 (F): H 7.299 7.299 8.906 -1.607 RESID 11 (V): N 117.458 117.458 118.375 -0.917 RESID 11 (V): HA 3.307 3.307 3.734 -0.427 RESID 11 (V): CA 66.444 66.444 67.083 -0.639 RESID 11 (V): CB 31.688 31.688 31.812 -0.124 RESID 11 (V): H 8.363 8.363 8.645 -0.282 RESID 12 (V): N 117.722 117.722 119.883 -2.161 RESID 12 (V): HA 3.747 3.747 2.835 0.912 RESID 12 (V): CA 65.919 65.919 65.431 0.488 RESID 12 (V): CB 31.267 31.267 30.241 1.026 RESID 12 (V): H 8.289 8.289 8.657 -0.368 RESID 13 (E): N 117.827 117.827 120.054 -2.227 RESID 13 (E): HA 3.742 3.742 3.765 -0.023 RESID 13 (E): CA 59.193 59.193 59.264 -0.071 RESID 13 (E): CB 29.494 29.494 29.100 0.394 RESID 13 (E): H 7.758 7.758 8.261 -0.503 RESID 14 (E): N 113.425 113.425 118.988 -5.563 RESID 14 (E): HA 3.772 3.772 4.021 -0.249 RESID 14 (E): CA 56.607 56.607 58.327 -1.720 RESID 14 (E): CB 29.499 29.499 30.251 -0.752 RESID 14 (E): H 7.604 7.604 7.583 0.021 RESID 15 (F): N 114.097 114.097 114.471 -0.374 RESID 15 (F): HA 4.941 4.941 4.759 0.182 RESID 15 (F): CA 57.993 57.993 55.572 2.421 RESID 15 (F): CB 41.992 41.992 39.163 2.829 RESID 15 (F): H 7.916 7.916 7.414 0.502 RESID 16 (L): N 121.405 121.405 121.513 -0.108 RESID 16 (L): HA 4.967 4.967 4.395 0.572 RESID 16 (L): CA 52.317 52.317 53.009 -0.692 RESID 16 (L): CB 44.735 44.735 41.528 3.207 RESID 16 (L): H 8.046 8.046 7.329 0.717 RESID 17 (P): HA 4.374 4.374 4.461 -0.087 RESID 17 (P): CA 64.665 64.665 62.330 2.335 RESID 18 (D): N 116.413 116.413 117.904 -1.491 RESID 18 (D): HA 4.584 4.584 4.558 0.026 RESID 18 (D): CB 40.590 40.590 40.546 0.044 RESID 18 (D): H 8.415 8.415 8.437 -0.022 RESID 19 (V): N 122.077 122.077 119.474 2.603 RESID 19 (V): HA 4.113 4.113 4.089 0.024 RESID 19 (V): CA 61.347 61.347 60.655 0.692 RESID 19 (V): CB 33.387 33.387 34.099 -0.712 RESID 19 (V): H 7.771 7.771 7.343 0.428 RESID 20 (A): N 129.197 129.197 130.327 -1.130 RESID 20 (A): HA 4.588 4.588 4.445 0.143 RESID 20 (A): CA 50.228 50.228 50.280 -0.052 RESID 20 (A): CB 17.423 17.423 18.281 -0.858 RESID 20 (A): H 8.765 8.765 8.184 0.581 RESID 21 (P): HA 4.074 4.074 4.063 0.011 RESID 21 (P): CA 66.141 66.141 65.626 0.515 RESID 21 (P): CB 31.338 31.338 31.685 -0.347 RESID 22 (A): N 115.949 115.949 117.522 -1.573 RESID 22 (A): HA 4.117 4.117 4.141 -0.024 RESID 22 (A): CA 53.783 53.783 54.150 -0.367 RESID 22 (A): CB 18.752 18.752 18.465 0.287 RESID 22 (A): H 8.074 8.074 7.954 0.120 RESID 23 (D): N 115.451 115.451 116.913 -1.462 RESID 23 (D): HA 4.652 4.652 4.815 -0.163 RESID 23 (D): CA 54.444 54.444 53.814 0.630 RESID 23 (D): CB 41.140 41.140 41.269 -0.129 RESID 23 (D): H 8.023 8.023 8.245 -0.222 RESID 24 (V): N 121.382 121.382 120.880 0.502 RESID 24 (V): HA 3.828 3.828 4.117 -0.289 RESID 24 (V): CA 62.311 62.311 61.446 0.865 RESID 24 (V): CB 31.864 31.864 33.424 -1.560 RESID 24 (V): H 7.072 7.072 7.289 -0.217 RESID 25 (D): N 129.258 129.258 129.072 0.186 RESID 25 (D): HA 4.572 4.572 4.624 -0.052 RESID 25 (D): CA 54.470 54.470 54.411 0.059 RESID 25 (D): H 8.499 8.499 8.809 -0.310 RESID 26 (V): N 121.736 121.736 122.176 -0.440 RESID 26 (V): HA 4.108 4.108 3.841 0.267 RESID 26 (V): CA 64.476 64.476 63.796 0.680 RESID 26 (V): CB 31.217 31.217 32.092 -0.875 RESID 26 (V): H 8.566 8.566 7.886 0.680 RESID 27 (D): N 116.233 116.233 117.715 -1.482 RESID 27 (D): HA 5.154 5.154 4.688 0.466 RESID 27 (D): CA 54.123 54.123 54.181 -0.058 RESID 27 (D): CB 42.592 42.592 40.371 2.221 RESID 27 (D): H 8.638 8.638 8.007 0.631 RESID 28 (L): N 125.046 125.046 122.581 2.465 RESID 28 (L): HA 4.026 4.026 4.439 -0.413 RESID 28 (L): CA 55.867 55.867 54.873 0.994 RESID 28 (L): CB 43.408 43.408 43.541 -0.133 RESID 28 (L): H 7.389 7.389 7.610 -0.221 RESID 29 (D): N 125.807 125.807 124.644 1.163 RESID 29 (D): HA 4.831 4.831 4.577 0.254 RESID 29 (D): H 8.731 8.731 8.591 0.140 RESID 30 (L): N 130.007 130.007 121.264 8.743 RESID 30 (L): HA 3.898 3.898 4.489 -0.591 RESID 30 (L): CA 56.419 56.419 56.133 0.286 RESID 30 (L): CB 42.123 42.123 41.811 0.312 RESID 30 (L): H 9.744 9.744 8.340 1.404 RESID 31 (V): N 121.093 121.093 121.958 -0.865 RESID 31 (V): HA 4.226 4.226 3.618 0.608 RESID 31 (V): CA 64.391 64.391 66.362 -1.971 RESID 31 (V): CB 32.181 32.181 30.905 1.276 RESID 31 (V): H 8.166 8.166 7.998 0.168 RESID 32 (D): N 124.657 124.657 119.844 4.813 RESID 32 (D): HA 4.364 4.364 4.375 -0.012 RESID 32 (D): CA 57.119 57.119 56.956 0.163 RESID 32 (D): CB 40.760 40.760 40.105 0.655 RESID 32 (D): H 9.365 9.365 8.219 1.146 RESID 33 (N): N 111.260 111.260 117.711 -6.451 RESID 33 (N): HA 4.740 4.740 4.575 0.165 RESID 33 (N): CA 53.812 53.812 52.911 0.901 RESID 33 (N): CB 39.106 39.106 37.882 1.224 RESID 33 (N): H 7.423 7.423 7.660 -0.237 RESID 34 (G): N 106.935 106.935 110.151 -3.216 RESID 34 (G): CA 46.624 46.624 46.981 -0.357 RESID 34 (G): H 7.648 7.648 8.632 -0.984 RESID 35 (V): N 120.307 120.307 123.267 -2.960 RESID 35 (V): HA 3.780 3.780 3.651 0.129 RESID 35 (V): CA 65.025 65.025 64.542 0.483 RESID 35 (V): CB 31.789 31.789 31.446 0.343 RESID 35 (V): H 7.838 7.838 7.411 0.427 RESID 36 (I): N 116.154 116.154 120.035 -3.881 RESID 36 (I): HA 3.759 3.759 3.695 0.064 RESID 36 (I): CA 60.576 60.576 63.612 -3.036 RESID 36 (I): CB 39.225 39.225 37.486 1.739 RESID 36 (I): H 7.337 7.337 8.487 -1.150 RESID 37 (D): N 126.730 126.730 120.517 6.213 RESID 37 (D): HA 4.729 4.729 3.551 1.178 RESID 37 (D): CA 51.637 51.637 56.717 -5.080 RESID 37 (D): CB 41.251 41.251 40.070 1.181 RESID 37 (D): H 7.921 7.921 8.380 -0.459 RESID 38 (S): N 113.176 113.176 113.952 -0.776 RESID 38 (S): HA 4.122 4.122 4.510 -0.388 RESID 38 (S): CA 61.062 61.062 59.593 1.469 RESID 39 (L): N 122.521 122.521 123.533 -1.012 RESID 39 (L): HA 4.273 4.273 4.063 0.210 RESID 39 (L): CA 57.370 57.370 58.435 -1.065 RESID 39 (L): CB 41.259 41.259 41.921 -0.662 RESID 39 (L): H 7.675 7.675 7.749 -0.074 RESID 40 (G): N 111.971 111.971 106.200 5.771 RESID 40 (G): CA 48.120 48.120 46.980 1.140 RESID 40 (G): H 8.776 8.776 7.568 1.208 RESID 41 (L): N 122.579 122.579 123.518 -0.939 RESID 41 (L): HA 3.845 3.845 4.176 -0.331 RESID 41 (L): CA 58.265 58.265 57.747 0.518 RESID 41 (L): CB 41.579 41.579 41.953 -0.374 RESID 41 (L): H 8.551 8.551 8.358 0.193 RESID 42 (L): N 116.126 116.126 119.004 -2.878 RESID 42 (L): HA 4.009 4.009 3.955 0.054 RESID 42 (L): CA 58.101 58.101 58.397 -0.296 RESID 42 (L): CB 40.947 40.947 40.896 0.051 RESID 42 (L): H 7.213 7.213 8.344 -1.131 RESID 43 (K): N 119.793 119.793 119.549 0.244 RESID 43 (K): HA 4.282 4.282 4.089 0.193 RESID 43 (K): CA 59.570 59.570 59.907 -0.337 RESID 43 (K): CB 32.537 32.537 32.367 0.170 RESID 43 (K): H 7.664 7.664 7.579 0.085 RESID 44 (V): N 121.147 121.147 120.714 0.433 RESID 44 (V): HA 3.937 3.937 4.114 -0.177 RESID 44 (V): CA 66.818 66.818 67.325 -0.507 RESID 44 (V): CB 31.559 31.559 31.763 -0.204 RESID 44 (V): H 8.278 8.278 8.508 -0.230 RESID 45 (I): N 119.222 119.222 120.973 -1.751 RESID 45 (I): HA 3.405 3.405 3.803 -0.398 RESID 45 (I): CA 66.061 66.061 64.147 1.913 RESID 45 (I): CB 38.239 38.239 37.049 1.190 RESID 45 (I): H 8.127 8.127 8.382 -0.255 RESID 46 (A): N 121.011 121.011 123.131 -2.120 RESID 46 (A): HA 4.232 4.232 4.134 0.098 RESID 46 (A): CA 54.960 54.960 55.258 -0.298 RESID 46 (A): CB 18.340 18.340 18.520 -0.180 RESID 46 (A): H 7.811 7.811 8.126 -0.315 RESID 47 (W): N 121.158 121.158 120.895 0.263 RESID 47 (W): HA 4.235 4.235 4.438 -0.203 RESID 47 (W): CA 61.834 61.834 60.344 1.490 RESID 47 (W): CB 28.220 28.220 29.830 -1.610 RESID 47 (W): H 8.094 8.094 8.418 -0.324 RESID 48 (L): N 118.890 118.890 122.230 -3.340 RESID 48 (L): HA 3.573 3.573 2.828 0.745 RESID 48 (L): CA 58.192 58.192 58.468 -0.276 RESID 48 (L): CB 42.254 42.254 41.576 0.678 RESID 48 (L): H 8.704 8.704 9.001 -0.297 RESID 49 (E): N 118.917 118.917 119.715 -0.798 RESID 49 (E): HA 4.046 4.046 4.072 -0.026 RESID 49 (E): CA 59.708 59.708 59.506 0.202 RESID 49 (E): CB 29.616 29.616 29.153 0.463 RESID 49 (E): H 7.808 7.808 8.024 -0.216 RESID 50 (D): N 119.614 119.614 119.525 0.089 RESID 50 (D): HA 4.240 4.240 4.394 -0.154 RESID 50 (D): CA 57.009 57.009 56.168 0.841 RESID 50 (D): CB 42.377 42.377 40.861 1.516 RESID 50 (D): H 7.677 7.677 7.406 0.271 RESID 51 (R): N 116.918 116.918 118.537 -1.619 RESID 51 (R): HA 3.725 3.725 3.863 -0.138 RESID 51 (R): CA 56.288 56.288 57.972 -1.684 RESID 51 (R): CB 29.284 29.284 29.885 -0.601 RESID 51 (R): H 8.876 8.876 7.697 1.179 RESID 52 (F): N 112.278 112.278 113.725 -1.447 RESID 52 (F): HA 4.657 4.657 4.606 0.051 RESID 52 (F): CA 57.050 57.050 58.088 -1.038 RESID 52 (F): CB 40.752 40.752 39.900 0.852 RESID 52 (F): H 7.330 7.330 7.769 -0.439 RESID 53 (G): N 109.717 109.717 109.707 0.010 RESID 53 (G): CA 46.646 46.646 45.524 1.122 RESID 53 (G): H 7.411 7.411 8.274 -0.863 RESID 54 (I): N 119.148 119.148 120.359 -1.211 RESID 54 (I): HA 3.943 3.943 4.205 -0.262 RESID 54 (I): CA 60.600 60.600 59.890 0.710 RESID 54 (I): CB 39.509 39.509 39.891 -0.382 RESID 54 (I): H 6.901 6.901 7.383 -0.482 RESID 55 (A): N 129.774 129.774 128.212 1.562 RESID 55 (A): HA 4.402 4.402 4.215 0.187 RESID 55 (A): CA 51.648 51.648 52.769 -1.121 RESID 55 (A): H 8.538 8.538 8.271 0.267 RESID 56 (A): N 126.034 126.034 123.422 2.612 RESID 56 (A): HA 4.273 4.273 4.114 0.159 RESID 56 (A): CA 53.612 53.612 53.617 -0.005 RESID 56 (A): CB 19.122 19.122 18.984 0.138 RESID 56 (A): H 8.620 8.620 8.353 0.267 RESID 57 (D): N 115.649 115.649 116.083 -0.434 RESID 57 (D): HA 4.476 4.476 4.446 0.030 RESID 57 (D): CA 55.170 55.170 54.531 0.639 RESID 57 (D): H 8.321 8.321 8.341 -0.020 RESID 58 (D): N 118.298 118.298 119.840 -1.542 RESID 58 (D): HA 4.668 4.668 4.530 0.138 RESID 58 (D): CA 54.802 54.802 54.542 0.260 RESID 58 (D): H 7.971 7.971 8.323 -0.352 RESID 59 (V): N 118.443 118.443 120.822 -2.379 RESID 59 (V): HA 4.209 4.209 4.530 -0.321 RESID 59 (V): CA 62.070 62.070 60.069 2.001 RESID 59 (V): CB 33.330 33.330 34.937 -1.607 RESID 59 (V): H 7.700 7.700 7.860 -0.160 RESID 60 (E): N 122.777 122.777 121.386 1.391 RESID 60 (E): HA 4.283 4.283 4.290 -0.007 RESID 60 (E): CA 56.318 56.318 56.762 -0.444 RESID 60 (E): CB 29.877 29.877 30.140 -0.263 RESID 60 (E): H 8.416 8.416 8.381 0.035 RESID 61 (L): N 124.910 124.910 125.450 -0.540 RESID 61 (L): HA 4.357 4.357 4.693 -0.336 RESID 61 (L): CA 55.162 55.162 54.328 0.834 RESID 61 (L): CB 41.845 41.845 44.254 -2.409 RESID 61 (L): H 8.249 8.249 8.380 -0.131 RESID 62 (S): N 118.228 118.228 117.412 0.816 RESID 62 (S): HA 4.816 4.816 4.908 -0.092 RESID 62 (S): CB 63.963 63.963 64.485 -0.522 RESID 62 (S): H 8.025 8.025 8.240 -0.215 RESID 63 (P): HA 4.254 4.254 4.589 -0.335 RESID 63 (P): CA 64.894 64.894 65.023 -0.129 RESID 64 (E): N 116.457 116.457 118.473 -2.016 RESID 64 (E): HA 3.867 3.867 4.133 -0.266 RESID 64 (E): CA 58.746 58.746 59.386 -0.640 RESID 64 (E): CB 28.707 28.707 29.011 -0.304 RESID 64 (E): H 8.310 8.310 9.014 -0.704 RESID 65 (H): N 114.998 114.998 119.449 -4.451 RESID 65 (H): HA 4.297 4.297 4.218 0.079 RESID 65 (H): CA 57.365 57.365 58.289 -0.924 RESID 65 (H): CB 29.607 29.607 29.575 0.032 RESID 65 (H): H 7.324 7.324 7.817 -0.493 RESID 66 (F): N 115.965 115.965 114.726 1.239 RESID 66 (F): HA 4.782 4.782 4.495 0.287 RESID 66 (F): CA 55.666 55.666 58.242 -2.576 RESID 66 (F): CB 38.984 38.984 38.696 0.288 RESID 66 (F): H 7.245 7.245 7.589 -0.344 RESID 67 (R): N 112.179 112.179 119.851 -7.672 RESID 67 (R): HA 4.084 4.084 4.013 0.071 RESID 67 (R): CA 58.291 58.291 57.979 0.312 RESID 67 (R): CB 31.637 31.637 30.790 0.847 RESID 67 (R): H 6.632 6.632 7.579 -0.947 RESID 68 (S): N 109.181 109.181 108.417 0.764 RESID 68 (S): HA 4.985 4.985 4.731 0.254 RESID 68 (S): CA 55.664 55.664 56.117 -0.453 RESID 68 (S): CB 67.608 67.608 66.395 1.213 RESID 68 (S): H 8.139 8.139 7.386 0.753 RESID 69 (I): N 122.526 122.526 122.979 -0.453 RESID 69 (I): HA 3.682 3.682 3.785 -0.103 RESID 69 (I): CA 66.738 66.738 64.723 2.015 RESID 69 (I): CB 36.988 36.988 37.783 -0.795 RESID 69 (I): H 9.770 9.770 8.832 0.938 RESID 70 (R): N 118.671 118.671 119.238 -0.567 RESID 70 (R): HA 3.968 3.968 3.961 0.007 RESID 70 (R): CA 60.329 60.329 59.717 0.612 RESID 70 (R): CB 30.300 30.300 29.706 0.594 RESID 70 (R): H 8.860 8.860 8.415 0.445 RESID 71 (S): N 117.722 117.722 115.756 1.966 RESID 71 (S): HA 4.346 4.346 4.131 0.215 RESID 71 (S): CB 62.962 62.962 62.564 0.398 RESID 71 (S): H 8.534 8.534 7.622 0.912 RESID 72 (I): N 127.380 127.380 121.833 5.547 RESID 72 (I): HA 3.925 3.925 3.633 0.292 RESID 72 (I): CA 66.745 66.745 64.354 2.391 RESID 72 (I): CB 37.361 37.361 37.691 -0.330 RESID 72 (I): H 8.789 8.789 7.142 1.647 RESID 73 (D): N 121.443 121.443 120.552 0.891 RESID 73 (D): HA 4.012 4.012 4.324 -0.312 RESID 73 (D): CA 59.100 59.100 57.236 1.864 RESID 73 (D): CB 43.680 43.680 40.600 3.079 RESID 73 (D): H 8.699 8.699 7.691 1.008 RESID 74 (A): N 118.799 118.799 121.730 -2.931 RESID 74 (A): HA 4.039 4.039 4.071 -0.032 RESID 74 (A): CA 55.235 55.235 55.304 -0.069 RESID 74 (A): CB 17.949 17.949 18.157 -0.208 RESID 74 (A): H 8.042 8.042 7.724 0.318 RESID 75 (F): N 121.125 121.125 119.688 1.437 RESID 75 (F): HA 4.045 4.045 4.173 -0.128 RESID 75 (F): CA 60.951 60.951 61.277 -0.326 RESID 75 (F): CB 38.871 38.871 39.388 -0.517 RESID 75 (F): H 8.369 8.369 7.592 0.777 RESID 76 (V): N 120.715 120.715 119.042 1.673 RESID 76 (V): HA 2.950 2.950 3.600 -0.650 RESID 76 (V): CA 66.829 66.829 66.936 -0.107 RESID 76 (V): CB 31.227 31.227 31.177 0.050 RESID 76 (V): H 8.555 8.555 7.895 0.660 RESID 77 (V): N 121.286 121.286 119.801 1.485 RESID 77 (V): HA 3.493 3.493 3.985 -0.492 RESID 77 (V): CA 66.778 66.778 64.911 1.867 RESID 77 (V): CB 31.866 31.866 31.245 0.621 RESID 77 (V): H 8.770 8.770 8.561 0.209 RESID 78 (G): N 106.349 106.349 105.560 0.789 RESID 78 (G): CA 46.632 46.632 46.203 0.429 RESID 78 (G): H 7.976 7.976 7.966 0.010 RESID 79 (A): N 120.998 120.998 122.824 -1.826 RESID 79 (A): HA 4.207 4.207 4.331 -0.124 RESID 79 (A): CA 52.796 52.796 52.774 0.022 RESID 79 (A): CB 19.266 19.266 19.984 -0.718 RESID 79 (A): H 7.647 7.647 7.277 0.370 RESID 80 (T): N 107.402 107.402 108.556 -1.154 RESID 80 (T): HA 4.454 4.454 4.398 0.056 RESID 80 (T): CA 61.337 61.337 60.879 0.458 RESID 80 (T): CB 70.703 70.703 71.087 -0.384 RESID 80 (T): H 7.469 7.469 7.923 -0.454 RESID 81 (T): N 119.746 119.746 116.296 3.450 RESID 81 (T): HA 4.668 4.668 4.696 -0.028 RESID 81 (T): CA 60.448 60.448 57.818 2.630 RESID 81 (T): CB 70.062 70.062 69.637 0.425 RESID 81 (T): H 7.684 7.684 8.103 -0.419 RESID 82 (P): HA 4.699 4.699 4.418 0.281 RESID 82 (P): CA 61.610 61.610 61.900 -0.290 RESID 82 (P): CB 31.004 31.004 30.460 0.544 RESID 83 (P): HA 4.473 4.473 4.403 0.070 RESID 83 (P): CA 62.811 62.811 62.837 -0.026 RESID 83 (P): CB 32.081 32.081 32.296 -0.215 RESID 84 (V): N 120.611 120.611 116.261 4.350 RESID 84 (V): HA 4.047 4.047 4.399 -0.352 RESID 84 (V): CA 62.313 62.313 62.048 0.265 RESID 84 (V): CB 32.872 32.872 32.771 0.101 RESID 84 (V): H 8.240 8.240 8.252 -0.012 RESID 85 (E): N 125.076 125.076 126.345 -1.269 RESID 85 (E): H 8.434 8.434 8.639 -0.205 RESID 86 (A): N 126.280 126.280 123.946 2.334 RESID 86 (A): CA 52.288 52.288 52.145 0.143 RESID 86 (A): H 8.340 8.340 8.585 -0.245 RESID 87 (K): N 121.709 121.709 125.880 -4.171 RESID 87 (K): CB 33.204 33.204 32.382 0.822 RESID 87 (K): H 8.334 8.334 8.730 -0.396 RESID 88 (L): N 125.379 125.379 116.803 8.576 RESID 88 (L): HA 0.000 0.000 4.145 -4.145 RESID 88 (L): H 8.435 8.435 8.020 0.415 N HA C CA CB H RESID 3 (H): 0.301 1.090 ----- -2.631 1.450 1.144 RESID 4 (A): 2.030 -0.086 ----- 1.206 -0.079 -0.998 RESID 5 (S): 0.097 0.188 ----- 0.557 0.022 0.552 RESID 6 (V): -0.022 0.341 ----- -0.629 1.361 0.533 RESID 7 (I): 0.545 0.477 ----- -0.667 1.253 0.702 RESID 8 (A): -0.374 -0.117 ----- 0.739 0.736 0.864 RESID 9 (Q): -4.377 -0.144 ----- 0.016 -1.060 -0.519 RESID 10 (F): -1.150 -0.139 ----- -0.552 -0.627 -1.607 RESID 11 (V): -0.917 -0.427 ----- -0.639 -0.124 -0.282 RESID 12 (V): -2.161 0.912 ----- 0.488 1.026 -0.368 RESID 13 (E): -2.227 -0.023 ----- -0.071 0.394 -0.503 RESID 14 (E): -5.563 -0.249 ----- -1.720 -0.752 0.021 RESID 15 (F): -0.374 0.182 ----- 2.421 2.829 0.502 RESID 16 (L): -0.108 0.572 ----- -0.692 3.207 0.717 RESID 17 (P): ----- -0.087 ----- 2.335 ----- ----- RESID 18 (D): -1.491 0.026 ----- ----- 0.044 -0.022 RESID 19 (V): 2.603 0.024 ----- 0.692 -0.712 0.428 RESID 20 (A): -1.130 0.143 ----- -0.052 -0.858 0.581 RESID 21 (P): ----- 0.011 ----- 0.515 -0.347 ----- RESID 22 (A): -1.573 -0.024 ----- -0.367 0.287 0.120 RESID 23 (D): -1.462 -0.163 ----- 0.630 -0.129 -0.222 RESID 24 (V): 0.502 -0.289 ----- 0.865 -1.560 -0.217 RESID 25 (D): 0.186 -0.052 ----- 0.059 ----- -0.310 RESID 26 (V): -0.440 0.267 ----- 0.680 -0.875 0.680 RESID 27 (D): -1.482 0.466 ----- -0.058 2.221 0.631 RESID 28 (L): 2.465 -0.413 ----- 0.994 -0.133 -0.221 RESID 29 (D): 1.163 0.254 ----- ----- ----- 0.140 RESID 30 (L): 8.743 -0.591 ----- 0.286 0.312 1.404 RESID 31 (V): -0.865 0.608 ----- -1.971 1.276 0.168 RESID 32 (D): 4.813 -0.012 ----- 0.163 0.655 1.146 RESID 33 (N): -6.451 0.165 ----- 0.901 1.224 -0.237 RESID 34 (G): -3.216 ----- ----- -0.357 ----- -0.984 RESID 35 (V): -2.960 0.129 ----- 0.483 0.343 0.427 RESID 36 (I): -3.881 0.064 ----- -3.036 1.739 -1.150 RESID 37 (D): 6.213 1.178 ----- -5.080 1.181 -0.459 RESID 38 (S): -0.776 -0.388 ----- 1.469 ----- ----- RESID 39 (L): -1.012 0.210 ----- -1.065 -0.662 -0.074 RESID 40 (G): 5.771 ----- ----- 1.140 ----- 1.208 RESID 41 (L): -0.939 -0.331 ----- 0.518 -0.374 0.193 RESID 42 (L): -2.878 0.054 ----- -0.296 0.051 -1.131 RESID 43 (K): 0.244 0.193 ----- -0.337 0.170 0.085 RESID 44 (V): 0.433 -0.177 ----- -0.507 -0.204 -0.230 RESID 45 (I): -1.751 -0.398 ----- 1.913 1.190 -0.255 RESID 46 (A): -2.120 0.098 ----- -0.298 -0.180 -0.315 RESID 47 (W): 0.263 -0.203 ----- 1.490 -1.610 -0.324 RESID 48 (L): -3.340 0.745 ----- -0.276 0.678 -0.297 RESID 49 (E): -0.798 -0.026 ----- 0.202 0.463 -0.216 RESID 50 (D): 0.089 -0.154 ----- 0.841 1.516 0.271 RESID 51 (R): -1.619 -0.138 ----- -1.684 -0.601 1.179 RESID 52 (F): -1.447 0.051 ----- -1.038 0.852 -0.439 RESID 53 (G): 0.010 ----- ----- 1.122 ----- -0.863 RESID 54 (I): -1.211 -0.262 ----- 0.710 -0.382 -0.482 RESID 55 (A): 1.562 0.187 ----- -1.121 ----- 0.267 RESID 56 (A): 2.612 0.159 ----- -0.005 0.138 0.267 RESID 57 (D): -0.434 0.030 ----- 0.639 ----- -0.020 RESID 58 (D): -1.542 0.138 ----- 0.260 ----- -0.352 RESID 59 (V): -2.379 -0.321 ----- 2.001 -1.607 -0.160 RESID 60 (E): 1.391 -0.007 ----- -0.444 -0.263 0.035 RESID 61 (L): -0.540 -0.336 ----- 0.834 -2.409 -0.131 RESID 62 (S): 0.816 -0.092 ----- ----- -0.522 -0.215 RESID 63 (P): ----- -0.335 ----- -0.129 ----- ----- RESID 64 (E): -2.016 -0.266 ----- -0.640 -0.304 -0.704 RESID 65 (H): -4.451 0.079 ----- -0.924 0.032 -0.493 RESID 66 (F): 1.239 0.287 ----- -2.576 0.288 -0.344 RESID 67 (R): -7.672 0.071 ----- 0.312 0.847 -0.947 RESID 68 (S): 0.764 0.254 ----- -0.453 1.213 0.753 RESID 69 (I): -0.453 -0.103 ----- 2.015 -0.795 0.938 RESID 70 (R): -0.567 0.007 ----- 0.612 0.594 0.445 RESID 71 (S): 1.966 0.215 ----- ----- 0.398 0.912 RESID 72 (I): 5.547 0.292 ----- 2.391 -0.330 1.647 RESID 73 (D): 0.891 -0.312 ----- 1.864 3.079 1.008 RESID 74 (A): -2.931 -0.032 ----- -0.069 -0.208 0.318 RESID 75 (F): 1.437 -0.128 ----- -0.326 -0.517 0.777 RESID 76 (V): 1.673 -0.650 ----- -0.107 0.050 0.660 RESID 77 (V): 1.485 -0.492 ----- 1.867 0.621 0.209 RESID 78 (G): 0.789 ----- ----- 0.429 ----- 0.010 RESID 79 (A): -1.826 -0.124 ----- 0.022 -0.718 0.370 RESID 80 (T): -1.154 0.056 ----- 0.458 -0.384 -0.454 RESID 81 (T): 3.450 -0.028 ----- 2.630 0.425 -0.419 RESID 82 (P): ----- 0.281 ----- -0.290 0.544 ----- RESID 83 (P): ----- 0.070 ----- -0.026 -0.215 ----- RESID 84 (V): 4.350 -0.352 ----- 0.265 0.101 -0.012 RESID 85 (E): -1.269 ----- ----- ----- ----- -0.205 RESID 86 (A): 2.334 ----- ----- 0.143 ----- -0.245 RESID 87 (K): -4.171 ----- ----- ----- 0.822 -0.396 RESID 88 (L): 8.576 -4.145 ----- ----- ----- 0.415 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 82 Average Difference: 0.117 +/- 2.913 ppm DATA CS_STAT_INFO HA RMS: 0.574 ppm Count: 80 Average Difference: 0.031 +/- 0.577 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 80 Average Difference: -0.143 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.047 ppm Count: 72 Average Difference: -0.217 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 81 Average Difference: -0.075 +/- 0.644 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 123.240 0.531 RESID 2 (Q): HA 4.130 4.130 4.367 -0.237 RESID 2 (Q): CA 57.549 57.549 55.240 2.308 RESID 2 (Q): CB 30.162 30.162 29.572 0.590 RESID 2 (Q): H 9.634 9.634 8.554 1.080 RESID 3 (H): N 119.013 119.013 119.162 -0.149 RESID 3 (H): HA 5.184 5.184 4.064 1.120 RESID 3 (H): CA 55.003 55.003 57.001 -1.998 RESID 3 (H): CB 31.088 31.088 28.495 2.592 RESID 3 (H): H 9.946 9.946 9.069 0.877 RESID 4 (A): N 122.550 122.550 120.417 2.133 RESID 4 (A): HA 3.891 3.891 4.055 -0.164 RESID 4 (A): CA 56.560 56.560 54.969 1.591 RESID 4 (A): CB 18.792 18.792 18.694 0.098 RESID 4 (A): H 7.524 7.524 8.104 -0.580 RESID 5 (S): N 112.310 112.310 113.006 -0.696 RESID 5 (S): HA 4.295 4.295 4.156 0.139 RESID 5 (S): CA 62.089 62.089 60.925 1.164 RESID 5 (S): CB 62.421 62.421 62.682 -0.261 RESID 5 (S): H 8.772 8.772 8.254 0.518 RESID 6 (V): N 122.625 122.625 122.656 -0.031 RESID 6 (V): HA 4.111 4.111 3.795 0.316 RESID 6 (V): CA 65.708 65.708 66.340 -0.631 RESID 6 (V): CB 32.740 32.740 31.758 0.982 RESID 6 (V): H 7.657 7.657 7.378 0.279 RESID 7 (I): N 121.536 121.536 119.918 1.618 RESID 7 (I): HA 4.226 4.226 3.792 0.434 RESID 7 (I): CA 65.293 65.293 65.169 0.124 RESID 7 (I): CB 38.631 38.631 37.433 1.198 RESID 7 (I): H 8.526 8.526 7.400 1.126 RESID 8 (A): N 121.229 121.229 122.607 -1.378 RESID 8 (A): HA 3.896 3.896 3.979 -0.083 RESID 8 (A): CA 56.242 56.242 55.579 0.663 RESID 8 (A): CB 18.731 18.731 18.352 0.379 RESID 8 (A): H 8.946 8.946 7.767 1.179 RESID 9 (Q): N 114.998 114.998 119.165 -4.167 RESID 9 (Q): HA 3.873 3.873 4.070 -0.197 RESID 9 (Q): CA 58.959 58.959 58.210 0.749 RESID 9 (Q): CB 27.813 27.813 28.278 -0.465 RESID 9 (Q): H 7.731 7.731 8.156 -0.425 RESID 10 (F): N 120.075 120.075 121.952 -1.877 RESID 10 (F): HA 4.078 4.078 4.326 -0.248 RESID 10 (F): CA 60.853 60.853 61.311 -0.458 RESID 10 (F): CB 38.823 38.823 39.542 -0.719 RESID 10 (F): H 7.299 7.299 8.691 -1.392 RESID 11 (V): N 117.458 117.458 119.379 -1.921 RESID 11 (V): HA 3.307 3.307 3.785 -0.478 RESID 11 (V): CA 66.444 66.444 66.345 0.099 RESID 11 (V): CB 31.688 31.688 32.337 -0.648 RESID 11 (V): H 8.363 8.363 8.716 -0.353 RESID 12 (V): N 117.722 117.722 118.728 -1.006 RESID 12 (V): HA 3.747 3.747 2.728 1.019 RESID 12 (V): CA 65.919 65.919 65.915 0.004 RESID 12 (V): CB 31.267 31.267 31.168 0.099 RESID 12 (V): H 8.289 8.289 8.073 0.216 RESID 13 (E): N 117.827 117.827 119.533 -1.706 RESID 13 (E): HA 3.742 3.742 3.798 -0.056 RESID 13 (E): CA 59.193 59.193 59.139 0.054 RESID 13 (E): CB 29.494 29.494 29.103 0.391 RESID 13 (E): H 7.758 7.758 7.776 -0.018 RESID 14 (E): N 113.425 113.425 118.990 -5.565 RESID 14 (E): HA 3.772 3.772 4.042 -0.270 RESID 14 (E): CA 56.607 56.607 58.462 -1.855 RESID 14 (E): CB 29.499 29.499 30.055 -0.556 RESID 14 (E): H 7.604 7.604 7.668 -0.064 RESID 15 (F): N 114.097 114.097 114.542 -0.445 RESID 15 (F): HA 4.941 4.941 4.756 0.185 RESID 15 (F): CA 57.993 57.993 55.343 2.650 RESID 15 (F): CB 41.992 41.992 38.914 3.078 RESID 15 (F): H 7.916 7.916 7.409 0.507 RESID 16 (L): N 121.405 121.405 121.488 -0.083 RESID 16 (L): HA 4.967 4.967 4.374 0.593 RESID 16 (L): CA 52.317 52.317 53.011 -0.694 RESID 16 (L): CB 44.735 44.735 41.528 3.207 RESID 16 (L): H 8.046 8.046 7.327 0.719 RESID 17 (P): HA 4.374 4.374 4.474 -0.100 RESID 17 (P): CA 64.665 64.665 62.474 2.191 RESID 18 (D): N 116.413 116.413 117.975 -1.562 RESID 18 (D): HA 4.584 4.584 4.466 0.118 RESID 18 (D): CB 40.590 40.590 40.206 0.384 RESID 18 (D): H 8.415 8.415 8.465 -0.050 RESID 19 (V): N 122.077 122.077 118.667 3.410 RESID 19 (V): HA 4.113 4.113 4.080 0.033 RESID 19 (V): CA 61.347 61.347 60.582 0.765 RESID 19 (V): CB 33.387 33.387 33.911 -0.524 RESID 19 (V): H 7.771 7.771 7.275 0.496 RESID 20 (A): N 129.197 129.197 130.096 -0.899 RESID 20 (A): HA 4.588 4.588 4.529 0.059 RESID 20 (A): CA 50.228 50.228 50.113 0.115 RESID 20 (A): CB 17.423 17.423 18.307 -0.884 RESID 20 (A): H 8.765 8.765 8.430 0.335 RESID 21 (P): HA 4.074 4.074 4.074 -0.000 RESID 21 (P): CA 66.141 66.141 65.638 0.503 RESID 21 (P): CB 31.338 31.338 31.675 -0.338 RESID 22 (A): N 115.949 115.949 117.209 -1.260 RESID 22 (A): HA 4.117 4.117 4.171 -0.054 RESID 22 (A): CA 53.783 53.783 54.105 -0.322 RESID 22 (A): CB 18.752 18.752 18.434 0.318 RESID 22 (A): H 8.074 8.074 8.016 0.058 RESID 23 (D): N 115.451 115.451 117.352 -1.901 RESID 23 (D): HA 4.652 4.652 4.766 -0.114 RESID 23 (D): CA 54.444 54.444 54.095 0.349 RESID 23 (D): CB 41.140 41.140 41.292 -0.152 RESID 23 (D): H 8.023 8.023 8.382 -0.359 RESID 24 (V): N 121.382 121.382 120.937 0.445 RESID 24 (V): HA 3.828 3.828 4.133 -0.305 RESID 24 (V): CA 62.311 62.311 60.880 1.431 RESID 24 (V): CB 31.864 31.864 33.392 -1.528 RESID 24 (V): H 7.072 7.072 7.459 -0.387 RESID 25 (D): N 129.258 129.258 127.110 2.148 RESID 25 (D): HA 4.572 4.572 4.592 -0.020 RESID 25 (D): CA 54.470 54.470 54.376 0.095 RESID 25 (D): H 8.499 8.499 8.813 -0.314 RESID 26 (V): N 121.736 121.736 120.483 1.253 RESID 26 (V): HA 4.108 4.108 3.860 0.248 RESID 26 (V): CA 64.476 64.476 63.665 0.811 RESID 26 (V): CB 31.217 31.217 31.774 -0.557 RESID 26 (V): H 8.566 8.566 7.963 0.603 RESID 27 (D): N 116.233 116.233 117.496 -1.263 RESID 27 (D): HA 5.154 5.154 4.662 0.492 RESID 27 (D): CA 54.123 54.123 54.259 -0.136 RESID 27 (D): CB 42.592 42.592 40.408 2.184 RESID 27 (D): H 8.638 8.638 7.887 0.751 RESID 28 (L): N 125.046 125.046 122.713 2.333 RESID 28 (L): HA 4.026 4.026 4.473 -0.447 RESID 28 (L): CA 55.867 55.867 54.872 0.995 RESID 28 (L): CB 43.408 43.408 43.588 -0.180 RESID 28 (L): H 7.389 7.389 7.507 -0.118 RESID 29 (D): N 125.807 125.807 125.727 0.080 RESID 29 (D): HA 4.831 4.831 4.755 0.076 RESID 29 (D): H 8.731 8.731 8.665 0.066 RESID 30 (L): N 130.007 130.007 121.433 8.574 RESID 30 (L): HA 3.898 3.898 4.517 -0.619 RESID 30 (L): CA 56.419 56.419 56.170 0.249 RESID 30 (L): CB 42.123 42.123 41.544 0.579 RESID 30 (L): H 9.744 9.744 8.507 1.237 RESID 31 (V): N 121.093 121.093 122.031 -0.938 RESID 31 (V): HA 4.226 4.226 3.610 0.616 RESID 31 (V): CA 64.391 64.391 65.816 -1.425 RESID 31 (V): CB 32.181 32.181 31.595 0.586 RESID 31 (V): H 8.166 8.166 7.939 0.227 RESID 32 (D): N 124.657 124.657 119.762 4.895 RESID 32 (D): HA 4.364 4.364 4.350 0.014 RESID 32 (D): CA 57.119 57.119 56.957 0.162 RESID 32 (D): CB 40.760 40.760 40.008 0.752 RESID 32 (D): H 9.365 9.365 8.076 1.289 RESID 33 (N): N 111.260 111.260 117.625 -6.365 RESID 33 (N): HA 4.740 4.740 4.458 0.282 RESID 33 (N): CA 53.812 53.812 52.549 1.263 RESID 33 (N): CB 39.106 39.106 37.295 1.811 RESID 33 (N): H 7.423 7.423 7.846 -0.423 RESID 34 (G): N 106.935 106.935 109.218 -2.283 RESID 34 (G): CA 46.624 46.624 46.942 -0.318 RESID 34 (G): H 7.648 7.648 8.572 -0.924 RESID 35 (V): N 120.307 120.307 122.629 -2.322 RESID 35 (V): HA 3.780 3.780 3.452 0.328 RESID 35 (V): CA 65.025 65.025 65.764 -0.739 RESID 35 (V): CB 31.789 31.789 31.746 0.043 RESID 35 (V): H 7.838 7.838 7.287 0.551 RESID 36 (I): N 116.154 116.154 118.466 -2.312 RESID 36 (I): HA 3.759 3.759 3.720 0.039 RESID 36 (I): CA 60.576 60.576 63.900 -3.324 RESID 36 (I): CB 39.225 39.225 37.700 1.525 RESID 36 (I): H 7.337 7.337 8.469 -1.132 RESID 37 (D): N 126.730 126.730 119.191 7.539 RESID 37 (D): HA 4.729 4.729 3.767 0.962 RESID 37 (D): CA 51.637 51.637 56.494 -4.857 RESID 37 (D): CB 41.251 41.251 39.835 1.416 RESID 37 (D): H 7.921 7.921 8.055 -0.134 RESID 38 (S): N 113.176 113.176 113.817 -0.641 RESID 38 (S): HA 4.122 4.122 4.707 -0.585 RESID 38 (S): CA 61.062 61.062 59.879 1.183 RESID 39 (L): N 122.521 122.521 122.576 -0.055 RESID 39 (L): HA 4.273 4.273 4.117 0.156 RESID 39 (L): CA 57.370 57.370 58.309 -0.939 RESID 39 (L): CB 41.259 41.259 41.961 -0.702 RESID 39 (L): H 7.675 7.675 7.704 -0.029 RESID 40 (G): N 111.971 111.971 106.677 5.294 RESID 40 (G): CA 48.120 48.120 46.911 1.209 RESID 40 (G): H 8.776 8.776 7.529 1.247 RESID 41 (L): N 122.579 122.579 123.604 -1.025 RESID 41 (L): HA 3.845 3.845 4.171 -0.326 RESID 41 (L): CA 58.265 58.265 57.866 0.399 RESID 41 (L): CB 41.579 41.579 42.071 -0.492 RESID 41 (L): H 8.551 8.551 8.540 0.011 RESID 42 (L): N 116.126 116.126 119.315 -3.189 RESID 42 (L): HA 4.009 4.009 3.933 0.076 RESID 42 (L): CA 58.101 58.101 58.554 -0.453 RESID 42 (L): CB 40.947 40.947 41.722 -0.775 RESID 42 (L): H 7.213 7.213 7.840 -0.627 RESID 43 (K): N 119.793 119.793 119.069 0.724 RESID 43 (K): HA 4.282 4.282 4.060 0.222 RESID 43 (K): CA 59.570 59.570 59.929 -0.359 RESID 43 (K): CB 32.537 32.537 32.374 0.163 RESID 43 (K): H 7.664 7.664 7.426 0.238 RESID 44 (V): N 121.147 121.147 121.197 -0.050 RESID 44 (V): HA 3.937 3.937 4.001 -0.064 RESID 44 (V): CA 66.818 66.818 67.548 -0.730 RESID 44 (V): CB 31.559 31.559 31.974 -0.415 RESID 44 (V): H 8.278 8.278 8.422 -0.144 RESID 45 (I): N 119.222 119.222 120.269 -1.047 RESID 45 (I): HA 3.405 3.405 3.760 -0.355 RESID 45 (I): CA 66.061 66.061 64.295 1.766 RESID 45 (I): CB 38.239 38.239 37.227 1.012 RESID 45 (I): H 8.127 8.127 8.145 -0.018 RESID 46 (A): N 121.011 121.011 123.167 -2.156 RESID 46 (A): HA 4.232 4.232 4.174 0.058 RESID 46 (A): CA 54.960 54.960 54.991 -0.031 RESID 46 (A): CB 18.340 18.340 18.620 -0.280 RESID 46 (A): H 7.811 7.811 7.720 0.091 RESID 47 (W): N 121.158 121.158 121.008 0.150 RESID 47 (W): HA 4.235 4.235 4.433 -0.198 RESID 47 (W): CA 61.834 61.834 60.477 1.357 RESID 47 (W): CB 28.220 28.220 29.856 -1.636 RESID 47 (W): H 8.094 8.094 8.508 -0.414 RESID 48 (L): N 118.890 118.890 121.718 -2.828 RESID 48 (L): HA 3.573 3.573 2.999 0.574 RESID 48 (L): CA 58.192 58.192 58.616 -0.424 RESID 48 (L): CB 42.254 42.254 41.684 0.570 RESID 48 (L): H 8.704 8.704 9.112 -0.408 RESID 49 (E): N 118.917 118.917 119.436 -0.519 RESID 49 (E): HA 4.046 4.046 4.143 -0.097 RESID 49 (E): CA 59.708 59.708 59.295 0.413 RESID 49 (E): CB 29.616 29.616 29.401 0.215 RESID 49 (E): H 7.808 7.808 8.056 -0.248 RESID 50 (D): N 119.614 119.614 119.535 0.079 RESID 50 (D): HA 4.240 4.240 4.410 -0.170 RESID 50 (D): CA 57.009 57.009 56.348 0.661 RESID 50 (D): CB 42.377 42.377 40.883 1.494 RESID 50 (D): H 7.677 7.677 7.480 0.197 RESID 51 (R): N 116.918 116.918 118.115 -1.197 RESID 51 (R): HA 3.725 3.725 3.911 -0.186 RESID 51 (R): CA 56.288 56.288 58.352 -2.064 RESID 51 (R): CB 29.284 29.284 30.280 -0.996 RESID 51 (R): H 8.876 8.876 7.709 1.167 RESID 52 (F): N 112.278 112.278 114.177 -1.899 RESID 52 (F): HA 4.657 4.657 4.513 0.144 RESID 52 (F): CA 57.050 57.050 57.892 -0.842 RESID 52 (F): CB 40.752 40.752 39.914 0.838 RESID 52 (F): H 7.330 7.330 7.786 -0.456 RESID 53 (G): N 109.717 109.717 109.062 0.655 RESID 53 (G): CA 46.646 46.646 45.432 1.214 RESID 53 (G): H 7.411 7.411 8.129 -0.718 RESID 54 (I): N 119.148 119.148 120.252 -1.104 RESID 54 (I): HA 3.943 3.943 4.169 -0.226 RESID 54 (I): CA 60.600 60.600 60.059 0.541 RESID 54 (I): CB 39.509 39.509 39.333 0.176 RESID 54 (I): H 6.901 6.901 7.202 -0.301 RESID 55 (A): N 129.774 129.774 129.738 0.036 RESID 55 (A): HA 4.402 4.402 4.240 0.162 RESID 55 (A): CA 51.648 51.648 52.547 -0.899 RESID 55 (A): H 8.538 8.538 8.527 0.011 RESID 56 (A): N 126.034 126.034 124.669 1.365 RESID 56 (A): HA 4.273 4.273 4.100 0.173 RESID 56 (A): CA 53.612 53.612 53.723 -0.111 RESID 56 (A): CB 19.122 19.122 19.012 0.110 RESID 56 (A): H 8.620 8.620 8.612 0.008 RESID 57 (D): N 115.649 115.649 113.526 2.123 RESID 57 (D): HA 4.476 4.476 4.357 0.119 RESID 57 (D): CA 55.170 55.170 55.622 -0.452 RESID 57 (D): H 8.321 8.321 8.438 -0.117 RESID 58 (D): N 118.298 118.298 116.200 2.098 RESID 58 (D): HA 4.668 4.668 4.299 0.369 RESID 58 (D): CA 54.802 54.802 54.857 -0.055 RESID 58 (D): H 7.971 7.971 8.330 -0.359 RESID 59 (V): N 118.443 118.443 114.346 4.097 RESID 59 (V): HA 4.209 4.209 4.451 -0.242 RESID 59 (V): CA 62.070 62.070 61.261 0.808 RESID 59 (V): CB 33.330 33.330 33.004 0.326 RESID 59 (V): H 7.700 7.700 7.482 0.218 RESID 60 (E): N 122.777 122.777 125.091 -2.314 RESID 60 (E): HA 4.283 4.283 4.548 -0.265 RESID 60 (E): CA 56.318 56.318 55.623 0.695 RESID 60 (E): CB 29.877 29.877 31.011 -1.134 RESID 60 (E): H 8.416 8.416 8.391 0.025 RESID 61 (L): N 124.910 124.910 124.135 0.775 RESID 61 (L): HA 4.357 4.357 4.475 -0.118 RESID 61 (L): CA 55.162 55.162 53.532 1.630 RESID 61 (L): CB 41.845 41.845 42.568 -0.723 RESID 61 (L): H 8.249 8.249 8.463 -0.214 RESID 62 (S): N 118.228 118.228 118.860 -0.632 RESID 62 (S): HA 4.816 4.816 4.782 0.034 RESID 62 (S): CB 63.963 63.963 64.082 -0.119 RESID 62 (S): H 8.025 8.025 8.356 -0.331 RESID 63 (P): HA 4.254 4.254 4.531 -0.277 RESID 63 (P): CA 64.894 64.894 65.121 -0.227 RESID 64 (E): N 116.457 116.457 117.437 -0.980 RESID 64 (E): HA 3.867 3.867 4.085 -0.218 RESID 64 (E): CA 58.746 58.746 58.608 0.138 RESID 64 (E): CB 28.707 28.707 28.635 0.072 RESID 64 (E): H 8.310 8.310 8.318 -0.008 RESID 65 (H): N 114.998 114.998 119.380 -4.382 RESID 65 (H): HA 4.297 4.297 4.235 0.062 RESID 65 (H): CA 57.365 57.365 58.871 -1.506 RESID 65 (H): CB 29.607 29.607 29.682 -0.075 RESID 65 (H): H 7.324 7.324 7.927 -0.603 RESID 66 (F): N 115.965 115.965 115.065 0.900 RESID 66 (F): HA 4.782 4.782 4.554 0.228 RESID 66 (F): CA 55.666 55.666 58.209 -2.543 RESID 66 (F): CB 38.984 38.984 38.489 0.495 RESID 66 (F): H 7.245 7.245 7.619 -0.374 RESID 67 (R): N 112.179 112.179 120.042 -7.863 RESID 67 (R): HA 4.084 4.084 3.993 0.091 RESID 67 (R): CA 58.291 58.291 58.142 0.149 RESID 67 (R): CB 31.637 31.637 30.814 0.824 RESID 67 (R): H 6.632 6.632 7.575 -0.943 RESID 68 (S): N 109.181 109.181 107.206 1.975 RESID 68 (S): HA 4.985 4.985 4.645 0.340 RESID 68 (S): CA 55.664 55.664 56.279 -0.615 RESID 68 (S): CB 67.608 67.608 64.535 3.073 RESID 68 (S): H 8.139 8.139 7.396 0.743 RESID 69 (I): N 122.526 122.526 125.121 -2.595 RESID 69 (I): HA 3.682 3.682 3.735 -0.053 RESID 69 (I): CA 66.738 66.738 65.291 1.447 RESID 69 (I): CB 36.988 36.988 37.993 -1.005 RESID 69 (I): H 9.770 9.770 9.028 0.742 RESID 70 (R): N 118.671 118.671 119.129 -0.458 RESID 70 (R): HA 3.968 3.968 3.983 -0.015 RESID 70 (R): CA 60.329 60.329 59.730 0.599 RESID 70 (R): CB 30.300 30.300 29.782 0.518 RESID 70 (R): H 8.860 8.860 7.684 1.176 RESID 71 (S): N 117.722 117.722 115.563 2.159 RESID 71 (S): HA 4.346 4.346 4.152 0.194 RESID 71 (S): CB 62.962 62.962 62.131 0.831 RESID 71 (S): H 8.534 8.534 7.577 0.957 RESID 72 (I): N 127.380 127.380 122.413 4.967 RESID 72 (I): HA 3.925 3.925 3.625 0.300 RESID 72 (I): CA 66.745 66.745 64.454 2.291 RESID 72 (I): CB 37.361 37.361 37.573 -0.212 RESID 72 (I): H 8.789 8.789 7.030 1.759 RESID 73 (D): N 121.443 121.443 120.444 0.999 RESID 73 (D): HA 4.012 4.012 4.297 -0.285 RESID 73 (D): CA 59.100 59.100 57.355 1.745 RESID 73 (D): CB 43.680 43.680 40.494 3.186 RESID 73 (D): H 8.699 8.699 7.712 0.987 RESID 74 (A): N 118.799 118.799 122.004 -3.205 RESID 74 (A): HA 4.039 4.039 4.067 -0.028 RESID 74 (A): CA 55.235 55.235 55.145 0.090 RESID 74 (A): CB 17.949 17.949 18.235 -0.286 RESID 74 (A): H 8.042 8.042 7.537 0.505 RESID 75 (F): N 121.125 121.125 119.516 1.609 RESID 75 (F): HA 4.045 4.045 4.185 -0.140 RESID 75 (F): CA 60.951 60.951 61.640 -0.689 RESID 75 (F): CB 38.871 38.871 39.635 -0.764 RESID 75 (F): H 8.369 8.369 7.741 0.628 RESID 76 (V): N 120.715 120.715 119.528 1.187 RESID 76 (V): HA 2.950 2.950 3.463 -0.513 RESID 76 (V): CA 66.829 66.829 67.280 -0.451 RESID 76 (V): CB 31.227 31.227 31.890 -0.663 RESID 76 (V): H 8.555 8.555 8.812 -0.257 RESID 77 (V): N 121.286 121.286 119.395 1.891 RESID 77 (V): HA 3.493 3.493 3.806 -0.313 RESID 77 (V): CA 66.778 66.778 65.775 1.003 RESID 77 (V): CB 31.866 31.866 31.703 0.163 RESID 77 (V): H 8.770 8.770 8.532 0.238 RESID 78 (G): N 106.349 106.349 105.966 0.383 RESID 78 (G): CA 46.632 46.632 46.631 0.001 RESID 78 (G): H 7.976 7.976 7.799 0.177 RESID 79 (A): N 120.998 120.998 121.662 -0.664 RESID 79 (A): HA 4.207 4.207 4.369 -0.162 RESID 79 (A): CA 52.796 52.796 52.853 -0.057 RESID 79 (A): CB 19.266 19.266 20.183 -0.917 RESID 79 (A): H 7.647 7.647 7.208 0.439 RESID 80 (T): N 107.402 107.402 110.549 -3.147 RESID 80 (T): HA 4.454 4.454 4.476 -0.022 RESID 80 (T): CA 61.337 61.337 61.661 -0.324 RESID 80 (T): CB 70.703 70.703 70.467 0.236 RESID 80 (T): H 7.469 7.469 8.182 -0.713 RESID 81 (T): N 119.746 119.746 119.492 0.254 RESID 81 (T): HA 4.668 4.668 4.900 -0.232 RESID 81 (T): CA 60.448 60.448 59.347 1.101 RESID 81 (T): CB 70.062 70.062 69.174 0.888 RESID 81 (T): H 7.684 7.684 8.514 -0.830 RESID 82 (P): HA 4.699 4.699 4.807 -0.108 RESID 82 (P): CA 61.610 61.610 60.641 0.969 RESID 82 (P): CB 31.004 31.004 32.085 -1.081 RESID 83 (P): HA 4.473 4.473 3.625 0.848 RESID 83 (P): CA 62.811 62.811 61.870 0.941 RESID 83 (P): CB 32.081 32.081 32.552 -0.471 RESID 84 (V): N 120.611 120.611 121.763 -1.152 RESID 84 (V): HA 4.047 4.047 4.305 -0.258 RESID 84 (V): CA 62.313 62.313 60.372 1.941 RESID 84 (V): CB 32.872 32.872 34.987 -2.115 RESID 84 (V): H 8.240 8.240 7.995 0.245 RESID 85 (E): N 125.076 125.076 126.794 -1.718 RESID 85 (E): H 8.434 8.434 8.617 -0.182 RESID 86 (A): N 126.280 126.280 120.215 6.065 RESID 86 (A): CA 52.288 52.288 51.407 0.881 RESID 86 (A): H 8.340 8.340 7.412 0.928 RESID 87 (K): N 121.709 121.709 119.473 2.236 RESID 87 (K): CB 33.204 33.204 32.850 0.354 RESID 87 (K): H 8.334 8.334 8.334 -0.000 RESID 88 (L): N 125.379 125.379 119.558 5.821 RESID 88 (L): HA 0.000 0.000 4.563 -4.563 RESID 88 (L): H 8.435 8.435 7.641 0.794 N HA C CA CB H RESID 3 (H): -0.149 1.120 ----- -1.998 2.592 0.877 RESID 4 (A): 2.133 -0.164 ----- 1.591 0.098 -0.580 RESID 5 (S): -0.696 0.139 ----- 1.164 -0.261 0.518 RESID 6 (V): -0.031 0.316 ----- -0.631 0.982 0.279 RESID 7 (I): 1.618 0.434 ----- 0.124 1.198 1.126 RESID 8 (A): -1.378 -0.083 ----- 0.663 0.379 1.179 RESID 9 (Q): -4.167 -0.197 ----- 0.749 -0.465 -0.425 RESID 10 (F): -1.877 -0.248 ----- -0.458 -0.719 -1.392 RESID 11 (V): -1.921 -0.478 ----- 0.099 -0.648 -0.353 RESID 12 (V): -1.006 1.019 ----- 0.004 0.099 0.216 RESID 13 (E): -1.706 -0.056 ----- 0.054 0.391 -0.018 RESID 14 (E): -5.565 -0.270 ----- -1.855 -0.556 -0.064 RESID 15 (F): -0.445 0.185 ----- 2.650 3.078 0.507 RESID 16 (L): -0.083 0.593 ----- -0.694 3.207 0.719 RESID 17 (P): ----- -0.100 ----- 2.191 ----- ----- RESID 18 (D): -1.562 0.118 ----- ----- 0.384 -0.050 RESID 19 (V): 3.410 0.033 ----- 0.765 -0.524 0.496 RESID 20 (A): -0.899 0.059 ----- 0.115 -0.884 0.335 RESID 21 (P): ----- -0.000 ----- 0.503 -0.338 ----- RESID 22 (A): -1.260 -0.054 ----- -0.322 0.318 0.058 RESID 23 (D): -1.901 -0.114 ----- 0.349 -0.152 -0.359 RESID 24 (V): 0.445 -0.305 ----- 1.431 -1.528 -0.387 RESID 25 (D): 2.148 -0.020 ----- 0.095 ----- -0.314 RESID 26 (V): 1.253 0.248 ----- 0.811 -0.557 0.603 RESID 27 (D): -1.263 0.492 ----- -0.136 2.184 0.751 RESID 28 (L): 2.333 -0.447 ----- 0.995 -0.180 -0.118 RESID 29 (D): 0.080 0.076 ----- ----- ----- 0.066 RESID 30 (L): 8.574 -0.619 ----- 0.249 0.579 1.237 RESID 31 (V): -0.938 0.616 ----- -1.425 0.586 0.227 RESID 32 (D): 4.895 0.014 ----- 0.162 0.752 1.289 RESID 33 (N): -6.365 0.282 ----- 1.263 1.811 -0.423 RESID 34 (G): -2.283 ----- ----- -0.318 ----- -0.924 RESID 35 (V): -2.322 0.328 ----- -0.739 0.043 0.551 RESID 36 (I): -2.312 0.039 ----- -3.324 1.525 -1.132 RESID 37 (D): 7.539 0.962 ----- -4.857 1.416 -0.134 RESID 38 (S): -0.641 -0.585 ----- 1.183 ----- ----- RESID 39 (L): -0.055 0.156 ----- -0.939 -0.702 -0.029 RESID 40 (G): 5.294 ----- ----- 1.209 ----- 1.247 RESID 41 (L): -1.025 -0.326 ----- 0.399 -0.492 0.011 RESID 42 (L): -3.189 0.076 ----- -0.453 -0.775 -0.627 RESID 43 (K): 0.724 0.222 ----- -0.359 0.163 0.238 RESID 44 (V): -0.050 -0.064 ----- -0.730 -0.415 -0.144 RESID 45 (I): -1.047 -0.355 ----- 1.766 1.012 -0.018 RESID 46 (A): -2.156 0.058 ----- -0.031 -0.280 0.091 RESID 47 (W): 0.150 -0.198 ----- 1.357 -1.636 -0.414 RESID 48 (L): -2.828 0.574 ----- -0.424 0.570 -0.408 RESID 49 (E): -0.519 -0.097 ----- 0.413 0.215 -0.248 RESID 50 (D): 0.079 -0.170 ----- 0.661 1.494 0.197 RESID 51 (R): -1.197 -0.186 ----- -2.064 -0.996 1.167 RESID 52 (F): -1.899 0.144 ----- -0.842 0.838 -0.456 RESID 53 (G): 0.655 ----- ----- 1.214 ----- -0.718 RESID 54 (I): -1.104 -0.226 ----- 0.541 0.176 -0.301 RESID 55 (A): 0.036 0.162 ----- -0.899 ----- 0.011 RESID 56 (A): 1.365 0.173 ----- -0.111 0.110 0.008 RESID 57 (D): 2.123 0.119 ----- -0.452 ----- -0.117 RESID 58 (D): 2.098 0.369 ----- -0.055 ----- -0.359 RESID 59 (V): 4.097 -0.242 ----- 0.808 0.326 0.218 RESID 60 (E): -2.314 -0.265 ----- 0.695 -1.134 0.025 RESID 61 (L): 0.775 -0.118 ----- 1.630 -0.723 -0.214 RESID 62 (S): -0.632 0.034 ----- ----- -0.119 -0.331 RESID 63 (P): ----- -0.277 ----- -0.227 ----- ----- RESID 64 (E): -0.980 -0.218 ----- 0.138 0.072 -0.008 RESID 65 (H): -4.382 0.062 ----- -1.506 -0.075 -0.603 RESID 66 (F): 0.900 0.228 ----- -2.543 0.495 -0.374 RESID 67 (R): -7.863 0.091 ----- 0.149 0.824 -0.943 RESID 68 (S): 1.975 0.340 ----- -0.615 3.073 0.743 RESID 69 (I): -2.595 -0.053 ----- 1.447 -1.005 0.742 RESID 70 (R): -0.458 -0.015 ----- 0.599 0.518 1.176 RESID 71 (S): 2.159 0.194 ----- ----- 0.831 0.957 RESID 72 (I): 4.967 0.300 ----- 2.291 -0.212 1.759 RESID 73 (D): 0.999 -0.285 ----- 1.745 3.186 0.987 RESID 74 (A): -3.205 -0.028 ----- 0.090 -0.286 0.505 RESID 75 (F): 1.609 -0.140 ----- -0.689 -0.764 0.628 RESID 76 (V): 1.187 -0.513 ----- -0.451 -0.663 -0.257 RESID 77 (V): 1.891 -0.313 ----- 1.003 0.163 0.238 RESID 78 (G): 0.383 ----- ----- 0.001 ----- 0.177 RESID 79 (A): -0.664 -0.162 ----- -0.057 -0.917 0.439 RESID 80 (T): -3.147 -0.022 ----- -0.324 0.236 -0.713 RESID 81 (T): 0.254 -0.232 ----- 1.101 0.888 -0.830 RESID 82 (P): ----- -0.108 ----- 0.969 -1.081 ----- RESID 83 (P): ----- 0.848 ----- 0.941 -0.471 ----- RESID 84 (V): -1.152 -0.258 ----- 1.941 -2.115 0.245 RESID 85 (E): -1.718 ----- ----- ----- ----- -0.182 RESID 86 (A): 6.065 ----- ----- 0.881 ----- 0.928 RESID 87 (K): 2.236 ----- ----- ----- 0.354 -0.000 RESID 88 (L): 5.821 -4.563 ----- ----- ----- 0.794 DATA CS_STAT_INFO N RMS: 2.798 ppm Count: 82 Average Difference: 0.026 +/- 2.815 ppm DATA CS_STAT_INFO HA RMS: 0.614 ppm Count: 80 Average Difference: 0.027 +/- 0.617 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 80 Average Difference: -0.162 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 72 Average Difference: -0.223 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 81 Average Difference: -0.132 +/- 0.634 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 118.989 4.782 RESID 2 (Q): HA 4.130 4.130 3.928 0.202 RESID 2 (Q): CA 57.549 57.549 58.030 -0.481 RESID 2 (Q): CB 30.162 30.162 28.567 1.595 RESID 2 (Q): H 9.634 9.634 8.677 0.957 RESID 3 (H): N 119.013 119.013 114.391 4.622 RESID 3 (H): HA 5.184 5.184 4.838 0.346 RESID 3 (H): CA 55.003 55.003 55.379 -0.376 RESID 3 (H): CB 31.088 31.088 30.782 0.306 RESID 3 (H): H 9.946 9.946 8.351 1.595 RESID 4 (A): N 122.550 122.550 124.041 -1.491 RESID 4 (A): HA 3.891 3.891 4.098 -0.207 RESID 4 (A): CA 56.560 56.560 55.585 0.975 RESID 4 (A): CB 18.792 18.792 18.183 0.609 RESID 4 (A): H 7.524 7.524 8.219 -0.695 RESID 5 (S): N 112.310 112.310 114.101 -1.791 RESID 5 (S): HA 4.295 4.295 4.102 0.193 RESID 5 (S): CA 62.089 62.089 62.125 -0.036 RESID 5 (S): CB 62.421 62.421 62.837 -0.416 RESID 5 (S): H 8.772 8.772 8.309 0.463 RESID 6 (V): N 122.625 122.625 123.139 -0.514 RESID 6 (V): HA 4.111 4.111 3.931 0.180 RESID 6 (V): CA 65.708 65.708 65.231 0.477 RESID 6 (V): CB 32.740 32.740 31.442 1.298 RESID 6 (V): H 7.657 7.657 7.501 0.156 RESID 7 (I): N 121.536 121.536 121.184 0.352 RESID 7 (I): HA 4.226 4.226 3.671 0.555 RESID 7 (I): CA 65.293 65.293 65.864 -0.571 RESID 7 (I): CB 38.631 38.631 37.309 1.322 RESID 7 (I): H 8.526 8.526 7.915 0.611 RESID 8 (A): N 121.229 121.229 121.433 -0.204 RESID 8 (A): HA 3.896 3.896 4.010 -0.114 RESID 8 (A): CA 56.242 56.242 55.517 0.725 RESID 8 (A): CB 18.731 18.731 18.025 0.706 RESID 8 (A): H 8.946 8.946 8.105 0.841 RESID 9 (Q): N 114.998 114.998 119.401 -4.403 RESID 9 (Q): HA 3.873 3.873 4.059 -0.186 RESID 9 (Q): CA 58.959 58.959 59.072 -0.113 RESID 9 (Q): CB 27.813 27.813 28.820 -1.007 RESID 9 (Q): H 7.731 7.731 8.118 -0.387 RESID 10 (F): N 120.075 120.075 120.725 -0.650 RESID 10 (F): HA 4.078 4.078 4.121 -0.043 RESID 10 (F): CA 60.853 60.853 61.523 -0.670 RESID 10 (F): CB 38.823 38.823 39.466 -0.643 RESID 10 (F): H 7.299 7.299 8.673 -1.374 RESID 11 (V): N 117.458 117.458 116.821 0.637 RESID 11 (V): HA 3.307 3.307 3.730 -0.423 RESID 11 (V): CA 66.444 66.444 65.730 0.714 RESID 11 (V): CB 31.688 31.688 32.016 -0.328 RESID 11 (V): H 8.363 8.363 8.476 -0.113 RESID 12 (V): N 117.722 117.722 120.817 -3.095 RESID 12 (V): HA 3.747 3.747 3.813 -0.066 RESID 12 (V): CA 65.919 65.919 66.771 -0.852 RESID 12 (V): CB 31.267 31.267 31.132 0.135 RESID 12 (V): H 8.289 8.289 8.550 -0.261 RESID 13 (E): N 117.827 117.827 118.474 -0.647 RESID 13 (E): HA 3.742 3.742 3.887 -0.145 RESID 13 (E): CA 59.193 59.193 59.052 0.141 RESID 13 (E): CB 29.494 29.494 29.393 0.101 RESID 13 (E): H 7.758 7.758 7.839 -0.081 RESID 14 (E): N 113.425 113.425 117.381 -3.956 RESID 14 (E): HA 3.772 3.772 3.822 -0.050 RESID 14 (E): CA 56.607 56.607 58.106 -1.499 RESID 14 (E): CB 29.499 29.499 29.333 0.166 RESID 14 (E): H 7.604 7.604 7.347 0.257 RESID 15 (F): N 114.097 114.097 115.730 -1.633 RESID 15 (F): HA 4.941 4.941 4.493 0.448 RESID 15 (F): CA 57.993 57.993 60.337 -2.344 RESID 15 (F): CB 41.992 41.992 40.246 1.746 RESID 15 (F): H 7.916 7.916 7.204 0.712 RESID 16 (L): N 121.405 121.405 120.438 0.967 RESID 16 (L): HA 4.967 4.967 4.776 0.191 RESID 16 (L): CA 52.317 52.317 52.047 0.270 RESID 16 (L): CB 44.735 44.735 43.799 0.936 RESID 16 (L): H 8.046 8.046 8.276 -0.230 RESID 17 (P): HA 4.374 4.374 4.506 -0.132 RESID 17 (P): CA 64.665 64.665 63.206 1.459 RESID 18 (D): N 116.413 116.413 118.494 -2.081 RESID 18 (D): HA 4.584 4.584 4.596 -0.012 RESID 18 (D): CB 40.590 40.590 40.493 0.097 RESID 18 (D): H 8.415 8.415 8.749 -0.334 RESID 19 (V): N 122.077 122.077 119.614 2.463 RESID 19 (V): HA 4.113 4.113 4.110 0.003 RESID 19 (V): CA 61.347 61.347 61.189 0.158 RESID 19 (V): CB 33.387 33.387 34.943 -1.556 RESID 19 (V): H 7.771 7.771 7.098 0.673 RESID 20 (A): N 129.197 129.197 128.145 1.052 RESID 20 (A): HA 4.588 4.588 4.407 0.181 RESID 20 (A): CA 50.228 50.228 50.805 -0.577 RESID 20 (A): CB 17.423 17.423 18.117 -0.694 RESID 20 (A): H 8.765 8.765 8.583 0.182 RESID 21 (P): HA 4.074 4.074 4.263 -0.189 RESID 21 (P): CA 66.141 66.141 65.052 1.089 RESID 21 (P): CB 31.338 31.338 31.948 -0.610 RESID 22 (A): N 115.949 115.949 119.015 -3.066 RESID 22 (A): HA 4.117 4.117 4.207 -0.090 RESID 22 (A): CA 53.783 53.783 53.792 -0.009 RESID 22 (A): CB 18.752 18.752 18.384 0.368 RESID 22 (A): H 8.074 8.074 8.004 0.070 RESID 23 (D): N 115.451 115.451 117.035 -1.584 RESID 23 (D): HA 4.652 4.652 4.618 0.034 RESID 23 (D): CA 54.444 54.444 53.115 1.329 RESID 23 (D): CB 41.140 41.140 40.404 0.737 RESID 23 (D): H 8.023 8.023 7.848 0.175 RESID 24 (V): N 121.382 121.382 121.393 -0.011 RESID 24 (V): HA 3.828 3.828 4.116 -0.288 RESID 24 (V): CA 62.311 62.311 61.347 0.964 RESID 24 (V): CB 31.864 31.864 32.857 -0.993 RESID 24 (V): H 7.072 7.072 7.383 -0.311 RESID 25 (D): N 129.258 129.258 128.176 1.082 RESID 25 (D): HA 4.572 4.572 4.597 -0.025 RESID 25 (D): CA 54.470 54.470 54.449 0.021 RESID 25 (D): H 8.499 8.499 8.897 -0.398 RESID 26 (V): N 121.736 121.736 118.120 3.616 RESID 26 (V): HA 4.108 4.108 3.893 0.215 RESID 26 (V): CA 64.476 64.476 63.896 0.580 RESID 26 (V): CB 31.217 31.217 31.517 -0.300 RESID 26 (V): H 8.566 8.566 8.251 0.315 RESID 27 (D): N 116.233 116.233 117.960 -1.727 RESID 27 (D): HA 5.154 5.154 4.690 0.464 RESID 27 (D): CA 54.123 54.123 54.304 -0.181 RESID 27 (D): CB 42.592 42.592 40.567 2.025 RESID 27 (D): H 8.638 8.638 7.885 0.753 RESID 28 (L): N 125.046 125.046 122.698 2.348 RESID 28 (L): HA 4.026 4.026 4.512 -0.486 RESID 28 (L): CA 55.867 55.867 54.655 1.212 RESID 28 (L): CB 43.408 43.408 43.815 -0.407 RESID 28 (L): H 7.389 7.389 7.638 -0.249 RESID 29 (D): N 125.807 125.807 124.875 0.932 RESID 29 (D): HA 4.831 4.831 4.693 0.138 RESID 29 (D): H 8.731 8.731 8.632 0.099 RESID 30 (L): N 130.007 130.007 121.738 8.269 RESID 30 (L): HA 3.898 3.898 4.511 -0.613 RESID 30 (L): CA 56.419 56.419 55.983 0.436 RESID 30 (L): CB 42.123 42.123 41.202 0.921 RESID 30 (L): H 9.744 9.744 8.426 1.318 RESID 31 (V): N 121.093 121.093 122.440 -1.347 RESID 31 (V): HA 4.226 4.226 3.612 0.614 RESID 31 (V): CA 64.391 64.391 65.769 -1.378 RESID 31 (V): CB 32.181 32.181 31.652 0.529 RESID 31 (V): H 8.166 8.166 7.881 0.285 RESID 32 (D): N 124.657 124.657 119.514 5.143 RESID 32 (D): HA 4.364 4.364 4.334 0.030 RESID 32 (D): CA 57.119 57.119 56.721 0.398 RESID 32 (D): CB 40.760 40.760 39.651 1.109 RESID 32 (D): H 9.365 9.365 8.057 1.308 RESID 33 (N): N 111.260 111.260 118.284 -7.024 RESID 33 (N): HA 4.740 4.740 4.610 0.130 RESID 33 (N): CA 53.812 53.812 52.658 1.154 RESID 33 (N): CB 39.106 39.106 37.835 1.271 RESID 33 (N): H 7.423 7.423 8.035 -0.612 RESID 34 (G): N 106.935 106.935 109.677 -2.742 RESID 34 (G): CA 46.624 46.624 47.095 -0.471 RESID 34 (G): H 7.648 7.648 8.426 -0.778 RESID 35 (V): N 120.307 120.307 122.467 -2.160 RESID 35 (V): HA 3.780 3.780 3.619 0.161 RESID 35 (V): CA 65.025 65.025 64.876 0.149 RESID 35 (V): CB 31.789 31.789 31.355 0.433 RESID 35 (V): H 7.838 7.838 7.448 0.390 RESID 36 (I): N 116.154 116.154 119.052 -2.898 RESID 36 (I): HA 3.759 3.759 3.915 -0.156 RESID 36 (I): CA 60.576 60.576 64.158 -3.582 RESID 36 (I): CB 39.225 39.225 37.690 1.535 RESID 36 (I): H 7.337 7.337 8.510 -1.173 RESID 37 (D): N 126.730 126.730 120.446 6.284 RESID 37 (D): HA 4.729 4.729 3.719 1.010 RESID 37 (D): CA 51.637 51.637 56.750 -5.113 RESID 37 (D): CB 41.251 41.251 40.482 0.769 RESID 37 (D): H 7.921 7.921 8.223 -0.302 RESID 38 (S): N 113.176 113.176 114.278 -1.102 RESID 38 (S): HA 4.122 4.122 4.518 -0.396 RESID 38 (S): CA 61.062 61.062 59.654 1.409 RESID 39 (L): N 122.521 122.521 123.670 -1.149 RESID 39 (L): HA 4.273 4.273 4.171 0.102 RESID 39 (L): CA 57.370 57.370 58.095 -0.725 RESID 39 (L): CB 41.259 41.259 42.048 -0.790 RESID 39 (L): H 7.675 7.675 7.658 0.017 RESID 40 (G): N 111.971 111.971 106.675 5.296 RESID 40 (G): CA 48.120 48.120 46.966 1.154 RESID 40 (G): H 8.776 8.776 7.654 1.122 RESID 41 (L): N 122.579 122.579 123.463 -0.884 RESID 41 (L): HA 3.845 3.845 4.079 -0.234 RESID 41 (L): CA 58.265 58.265 57.634 0.631 RESID 41 (L): CB 41.579 41.579 41.920 -0.341 RESID 41 (L): H 8.551 8.551 8.607 -0.056 RESID 42 (L): N 116.126 116.126 119.377 -3.251 RESID 42 (L): HA 4.009 4.009 3.975 0.034 RESID 42 (L): CA 58.101 58.101 58.306 -0.205 RESID 42 (L): CB 40.947 40.947 41.758 -0.811 RESID 42 (L): H 7.213 7.213 7.766 -0.553 RESID 43 (K): N 119.793 119.793 119.385 0.408 RESID 43 (K): HA 4.282 4.282 4.066 0.216 RESID 43 (K): CA 59.570 59.570 59.983 -0.413 RESID 43 (K): CB 32.537 32.537 32.401 0.136 RESID 43 (K): H 7.664 7.664 7.470 0.194 RESID 44 (V): N 121.147 121.147 121.263 -0.116 RESID 44 (V): HA 3.937 3.937 4.010 -0.073 RESID 44 (V): CA 66.818 66.818 67.036 -0.218 RESID 44 (V): CB 31.559 31.559 31.906 -0.347 RESID 44 (V): H 8.278 8.278 8.612 -0.334 RESID 45 (I): N 119.222 119.222 120.677 -1.455 RESID 45 (I): HA 3.405 3.405 3.790 -0.385 RESID 45 (I): CA 66.061 66.061 64.429 1.632 RESID 45 (I): CB 38.239 38.239 37.179 1.060 RESID 45 (I): H 8.127 8.127 8.237 -0.110 RESID 46 (A): N 121.011 121.011 122.702 -1.691 RESID 46 (A): HA 4.232 4.232 4.145 0.087 RESID 46 (A): CA 54.960 54.960 55.060 -0.100 RESID 46 (A): CB 18.340 18.340 18.498 -0.158 RESID 46 (A): H 7.811 7.811 7.823 -0.012 RESID 47 (W): N 121.158 121.158 121.196 -0.038 RESID 47 (W): HA 4.235 4.235 4.430 -0.195 RESID 47 (W): CA 61.834 61.834 60.541 1.293 RESID 47 (W): CB 28.220 28.220 29.873 -1.653 RESID 47 (W): H 8.094 8.094 8.407 -0.313 RESID 48 (L): N 118.890 118.890 121.788 -2.898 RESID 48 (L): HA 3.573 3.573 2.849 0.724 RESID 48 (L): CA 58.192 58.192 58.475 -0.283 RESID 48 (L): CB 42.254 42.254 41.556 0.698 RESID 48 (L): H 8.704 8.704 9.011 -0.307 RESID 49 (E): N 118.917 118.917 119.059 -0.142 RESID 49 (E): HA 4.046 4.046 4.104 -0.058 RESID 49 (E): CA 59.708 59.708 59.150 0.558 RESID 49 (E): CB 29.616 29.616 29.444 0.172 RESID 49 (E): H 7.808 7.808 8.001 -0.193 RESID 50 (D): N 119.614 119.614 119.807 -0.193 RESID 50 (D): HA 4.240 4.240 4.398 -0.158 RESID 50 (D): CA 57.009 57.009 56.334 0.675 RESID 50 (D): CB 42.377 42.377 40.840 1.537 RESID 50 (D): H 7.677 7.677 7.602 0.075 RESID 51 (R): N 116.918 116.918 118.212 -1.294 RESID 51 (R): HA 3.725 3.725 3.864 -0.139 RESID 51 (R): CA 56.288 56.288 58.509 -2.221 RESID 51 (R): CB 29.284 29.284 30.136 -0.852 RESID 51 (R): H 8.876 8.876 7.816 1.060 RESID 52 (F): N 112.278 112.278 114.940 -2.662 RESID 52 (F): HA 4.657 4.657 4.664 -0.007 RESID 52 (F): CA 57.050 57.050 58.234 -1.184 RESID 52 (F): CB 40.752 40.752 39.808 0.944 RESID 52 (F): H 7.330 7.330 7.594 -0.264 RESID 53 (G): N 109.717 109.717 109.304 0.413 RESID 53 (G): CA 46.646 46.646 45.779 0.868 RESID 53 (G): H 7.411 7.411 8.388 -0.977 RESID 54 (I): N 119.148 119.148 115.047 4.101 RESID 54 (I): HA 3.943 3.943 4.579 -0.636 RESID 54 (I): CA 60.600 60.600 58.528 2.072 RESID 54 (I): CB 39.509 39.509 40.679 -1.170 RESID 54 (I): H 6.901 6.901 7.293 -0.392 RESID 55 (A): N 129.774 129.774 125.157 4.617 RESID 55 (A): HA 4.402 4.402 4.235 0.167 RESID 55 (A): CA 51.648 51.648 52.825 -1.177 RESID 55 (A): H 8.538 8.538 8.366 0.172 RESID 56 (A): N 126.034 126.034 123.524 2.510 RESID 56 (A): HA 4.273 4.273 4.105 0.168 RESID 56 (A): CA 53.612 53.612 53.419 0.193 RESID 56 (A): CB 19.122 19.122 18.787 0.335 RESID 56 (A): H 8.620 8.620 8.495 0.125 RESID 57 (D): N 115.649 115.649 115.621 0.028 RESID 57 (D): HA 4.476 4.476 4.441 0.035 RESID 57 (D): CA 55.170 55.170 54.862 0.308 RESID 57 (D): H 8.321 8.321 8.402 -0.081 RESID 58 (D): N 118.298 118.298 118.403 -0.105 RESID 58 (D): HA 4.668 4.668 4.797 -0.129 RESID 58 (D): CA 54.802 54.802 53.160 1.642 RESID 58 (D): H 7.971 7.971 8.082 -0.111 RESID 59 (V): N 118.443 118.443 121.338 -2.895 RESID 59 (V): HA 4.209 4.209 3.839 0.370 RESID 59 (V): CA 62.070 62.070 64.145 -2.075 RESID 59 (V): CB 33.330 33.330 32.456 0.874 RESID 59 (V): H 7.700 7.700 8.354 -0.654 RESID 60 (E): N 122.777 122.777 118.410 4.367 RESID 60 (E): HA 4.283 4.283 4.533 -0.250 RESID 60 (E): CA 56.318 56.318 55.698 0.620 RESID 60 (E): CB 29.877 29.877 31.581 -1.704 RESID 60 (E): H 8.416 8.416 8.024 0.392 RESID 61 (L): N 124.910 124.910 122.602 2.308 RESID 61 (L): HA 4.357 4.357 4.836 -0.479 RESID 61 (L): CA 55.162 55.162 54.724 0.438 RESID 61 (L): CB 41.845 41.845 42.717 -0.872 RESID 61 (L): H 8.249 8.249 8.464 -0.215 RESID 62 (S): N 118.228 118.228 118.680 -0.452 RESID 62 (S): HA 4.816 4.816 4.990 -0.174 RESID 62 (S): CB 63.963 63.963 64.079 -0.116 RESID 62 (S): H 8.025 8.025 8.404 -0.379 RESID 63 (P): HA 4.254 4.254 4.541 -0.287 RESID 63 (P): CA 64.894 64.894 64.847 0.047 RESID 64 (E): N 116.457 116.457 118.611 -2.154 RESID 64 (E): HA 3.867 3.867 4.107 -0.240 RESID 64 (E): CA 58.746 58.746 59.363 -0.617 RESID 64 (E): CB 28.707 28.707 29.281 -0.574 RESID 64 (E): H 8.310 8.310 8.987 -0.677 RESID 65 (H): N 114.998 114.998 118.689 -3.691 RESID 65 (H): HA 4.297 4.297 4.289 0.008 RESID 65 (H): CA 57.365 57.365 58.122 -0.757 RESID 65 (H): CB 29.607 29.607 29.776 -0.169 RESID 65 (H): H 7.324 7.324 7.793 -0.469 RESID 66 (F): N 115.965 115.965 114.598 1.367 RESID 66 (F): HA 4.782 4.782 4.521 0.261 RESID 66 (F): CA 55.666 55.666 58.233 -2.567 RESID 66 (F): CB 38.984 38.984 38.907 0.077 RESID 66 (F): H 7.245 7.245 7.611 -0.366 RESID 67 (R): N 112.179 112.179 117.900 -5.721 RESID 67 (R): HA 4.084 4.084 4.030 0.054 RESID 67 (R): CA 58.291 58.291 58.001 0.290 RESID 67 (R): CB 31.637 31.637 30.909 0.728 RESID 67 (R): H 6.632 6.632 7.500 -0.868 RESID 68 (S): N 109.181 109.181 109.045 0.136 RESID 68 (S): HA 4.985 4.985 4.681 0.304 RESID 68 (S): CA 55.664 55.664 56.607 -0.943 RESID 68 (S): CB 67.608 67.608 66.346 1.262 RESID 68 (S): H 8.139 8.139 7.388 0.751 RESID 69 (I): N 122.526 122.526 123.669 -1.143 RESID 69 (I): HA 3.682 3.682 3.765 -0.083 RESID 69 (I): CA 66.738 66.738 64.528 2.210 RESID 69 (I): CB 36.988 36.988 37.940 -0.952 RESID 69 (I): H 9.770 9.770 8.774 0.996 RESID 70 (R): N 118.671 118.671 118.853 -0.182 RESID 70 (R): HA 3.968 3.968 3.932 0.036 RESID 70 (R): CA 60.329 60.329 59.707 0.622 RESID 70 (R): CB 30.300 30.300 29.473 0.827 RESID 70 (R): H 8.860 8.860 8.264 0.596 RESID 71 (S): N 117.722 117.722 115.219 2.503 RESID 71 (S): HA 4.346 4.346 4.183 0.163 RESID 71 (S): CB 62.962 62.962 62.760 0.202 RESID 71 (S): H 8.534 8.534 7.653 0.881 RESID 72 (I): N 127.380 127.380 120.564 6.816 RESID 72 (I): HA 3.925 3.925 3.721 0.204 RESID 72 (I): CA 66.745 66.745 64.422 2.323 RESID 72 (I): CB 37.361 37.361 37.619 -0.258 RESID 72 (I): H 8.789 8.789 7.185 1.604 RESID 73 (D): N 121.443 121.443 120.913 0.530 RESID 73 (D): HA 4.012 4.012 4.366 -0.354 RESID 73 (D): CA 59.100 59.100 57.379 1.721 RESID 73 (D): CB 43.680 43.680 40.680 3.000 RESID 73 (D): H 8.699 8.699 8.179 0.520 RESID 74 (A): N 118.799 118.799 122.010 -3.211 RESID 74 (A): HA 4.039 4.039 4.121 -0.082 RESID 74 (A): CA 55.235 55.235 55.167 0.068 RESID 74 (A): CB 17.949 17.949 18.280 -0.331 RESID 74 (A): H 8.042 8.042 8.079 -0.037 RESID 75 (F): N 121.125 121.125 119.552 1.573 RESID 75 (F): HA 4.045 4.045 4.149 -0.104 RESID 75 (F): CA 60.951 60.951 61.696 -0.745 RESID 75 (F): CB 38.871 38.871 39.492 -0.621 RESID 75 (F): H 8.369 8.369 7.787 0.582 RESID 76 (V): N 120.715 120.715 119.484 1.231 RESID 76 (V): HA 2.950 2.950 3.543 -0.593 RESID 76 (V): CA 66.829 66.829 66.849 -0.020 RESID 76 (V): CB 31.227 31.227 31.351 -0.124 RESID 76 (V): H 8.555 8.555 8.296 0.259 RESID 77 (V): N 121.286 121.286 119.146 2.140 RESID 77 (V): HA 3.493 3.493 3.865 -0.372 RESID 77 (V): CA 66.778 66.778 65.727 1.051 RESID 77 (V): CB 31.866 31.866 31.794 0.072 RESID 77 (V): H 8.770 8.770 8.355 0.415 RESID 78 (G): N 106.349 106.349 105.378 0.971 RESID 78 (G): CA 46.632 46.632 46.400 0.232 RESID 78 (G): H 7.976 7.976 7.907 0.069 RESID 79 (A): N 120.998 120.998 121.904 -0.906 RESID 79 (A): HA 4.207 4.207 4.459 -0.252 RESID 79 (A): CA 52.796 52.796 52.436 0.360 RESID 79 (A): CB 19.266 19.266 20.255 -0.989 RESID 79 (A): H 7.647 7.647 7.119 0.528 RESID 80 (T): N 107.402 107.402 115.310 -7.908 RESID 80 (T): HA 4.454 4.454 4.320 0.134 RESID 80 (T): CA 61.337 61.337 61.891 -0.554 RESID 80 (T): CB 70.703 70.703 71.114 -0.411 RESID 80 (T): H 7.469 7.469 8.089 -0.620 RESID 81 (T): N 119.746 119.746 119.177 0.569 RESID 81 (T): HA 4.668 4.668 4.354 0.314 RESID 81 (T): CA 60.448 60.448 57.754 2.694 RESID 81 (T): CB 70.062 70.062 69.693 0.369 RESID 81 (T): H 7.684 7.684 8.243 -0.559 RESID 82 (P): HA 4.699 4.699 4.839 -0.140 RESID 82 (P): CA 61.610 61.610 60.890 0.720 RESID 82 (P): CB 31.004 31.004 30.878 0.126 RESID 83 (P): HA 4.473 4.473 4.475 -0.002 RESID 83 (P): CA 62.811 62.811 62.916 -0.105 RESID 83 (P): CB 32.081 32.081 32.413 -0.332 RESID 84 (V): N 120.611 120.611 122.793 -2.182 RESID 84 (V): HA 4.047 4.047 4.307 -0.260 RESID 84 (V): CA 62.313 62.313 62.640 -0.327 RESID 84 (V): CB 32.872 32.872 33.189 -0.317 RESID 84 (V): H 8.240 8.240 8.423 -0.183 RESID 85 (E): N 125.076 125.076 125.043 0.033 RESID 85 (E): H 8.434 8.434 8.941 -0.507 RESID 86 (A): N 126.280 126.280 122.666 3.614 RESID 86 (A): CA 52.288 52.288 51.329 0.959 RESID 86 (A): H 8.340 8.340 7.820 0.520 RESID 87 (K): N 121.709 121.709 119.298 2.411 RESID 87 (K): CB 33.204 33.204 30.344 2.860 RESID 87 (K): H 8.334 8.334 8.599 -0.265 RESID 88 (L): N 125.379 125.379 118.767 6.612 RESID 88 (L): HA 0.000 0.000 4.134 -4.134 RESID 88 (L): H 8.435 8.435 8.547 -0.112 N HA C CA CB H RESID 3 (H): 4.622 0.346 ----- -0.376 0.306 1.595 RESID 4 (A): -1.491 -0.207 ----- 0.975 0.609 -0.695 RESID 5 (S): -1.791 0.193 ----- -0.036 -0.416 0.463 RESID 6 (V): -0.514 0.180 ----- 0.477 1.298 0.156 RESID 7 (I): 0.352 0.555 ----- -0.571 1.322 0.611 RESID 8 (A): -0.204 -0.114 ----- 0.725 0.706 0.841 RESID 9 (Q): -4.403 -0.186 ----- -0.113 -1.007 -0.387 RESID 10 (F): -0.650 -0.043 ----- -0.670 -0.643 -1.374 RESID 11 (V): 0.637 -0.423 ----- 0.714 -0.328 -0.113 RESID 12 (V): -3.095 -0.066 ----- -0.852 0.135 -0.261 RESID 13 (E): -0.647 -0.145 ----- 0.141 0.101 -0.081 RESID 14 (E): -3.956 -0.050 ----- -1.499 0.166 0.257 RESID 15 (F): -1.633 0.448 ----- -2.344 1.746 0.712 RESID 16 (L): 0.967 0.191 ----- 0.270 0.936 -0.230 RESID 17 (P): ----- -0.132 ----- 1.459 ----- ----- RESID 18 (D): -2.081 -0.012 ----- ----- 0.097 -0.334 RESID 19 (V): 2.463 0.003 ----- 0.158 -1.556 0.673 RESID 20 (A): 1.052 0.181 ----- -0.577 -0.694 0.182 RESID 21 (P): ----- -0.189 ----- 1.089 -0.610 ----- RESID 22 (A): -3.066 -0.090 ----- -0.009 0.368 0.070 RESID 23 (D): -1.584 0.034 ----- 1.329 0.737 0.175 RESID 24 (V): -0.011 -0.288 ----- 0.964 -0.993 -0.311 RESID 25 (D): 1.082 -0.025 ----- 0.021 ----- -0.398 RESID 26 (V): 3.616 0.215 ----- 0.580 -0.300 0.315 RESID 27 (D): -1.727 0.464 ----- -0.181 2.025 0.753 RESID 28 (L): 2.348 -0.486 ----- 1.212 -0.407 -0.249 RESID 29 (D): 0.932 0.138 ----- ----- ----- 0.099 RESID 30 (L): 8.269 -0.613 ----- 0.436 0.921 1.318 RESID 31 (V): -1.347 0.614 ----- -1.378 0.529 0.285 RESID 32 (D): 5.143 0.030 ----- 0.398 1.109 1.308 RESID 33 (N): -7.024 0.130 ----- 1.154 1.271 -0.612 RESID 34 (G): -2.742 ----- ----- -0.471 ----- -0.778 RESID 35 (V): -2.160 0.161 ----- 0.149 0.433 0.390 RESID 36 (I): -2.898 -0.156 ----- -3.582 1.535 -1.173 RESID 37 (D): 6.284 1.010 ----- -5.113 0.769 -0.302 RESID 38 (S): -1.102 -0.396 ----- 1.409 ----- ----- RESID 39 (L): -1.149 0.102 ----- -0.725 -0.790 0.017 RESID 40 (G): 5.296 ----- ----- 1.154 ----- 1.122 RESID 41 (L): -0.884 -0.234 ----- 0.631 -0.341 -0.056 RESID 42 (L): -3.251 0.034 ----- -0.205 -0.811 -0.553 RESID 43 (K): 0.408 0.216 ----- -0.413 0.136 0.194 RESID 44 (V): -0.116 -0.073 ----- -0.218 -0.347 -0.334 RESID 45 (I): -1.455 -0.385 ----- 1.632 1.060 -0.110 RESID 46 (A): -1.691 0.087 ----- -0.100 -0.158 -0.012 RESID 47 (W): -0.038 -0.195 ----- 1.293 -1.653 -0.313 RESID 48 (L): -2.898 0.724 ----- -0.283 0.698 -0.307 RESID 49 (E): -0.142 -0.058 ----- 0.558 0.172 -0.193 RESID 50 (D): -0.193 -0.158 ----- 0.675 1.537 0.075 RESID 51 (R): -1.294 -0.139 ----- -2.221 -0.852 1.060 RESID 52 (F): -2.662 -0.007 ----- -1.184 0.944 -0.264 RESID 53 (G): 0.413 ----- ----- 0.868 ----- -0.977 RESID 54 (I): 4.101 -0.636 ----- 2.072 -1.170 -0.392 RESID 55 (A): 4.617 0.167 ----- -1.177 ----- 0.172 RESID 56 (A): 2.510 0.168 ----- 0.193 0.335 0.125 RESID 57 (D): 0.028 0.035 ----- 0.308 ----- -0.081 RESID 58 (D): -0.105 -0.129 ----- 1.642 ----- -0.111 RESID 59 (V): -2.895 0.370 ----- -2.075 0.874 -0.654 RESID 60 (E): 4.367 -0.250 ----- 0.620 -1.704 0.392 RESID 61 (L): 2.308 -0.479 ----- 0.438 -0.872 -0.215 RESID 62 (S): -0.452 -0.174 ----- ----- -0.116 -0.379 RESID 63 (P): ----- -0.287 ----- 0.047 ----- ----- RESID 64 (E): -2.154 -0.240 ----- -0.617 -0.574 -0.677 RESID 65 (H): -3.691 0.008 ----- -0.757 -0.169 -0.469 RESID 66 (F): 1.367 0.261 ----- -2.567 0.077 -0.366 RESID 67 (R): -5.721 0.054 ----- 0.290 0.728 -0.868 RESID 68 (S): 0.136 0.304 ----- -0.943 1.262 0.751 RESID 69 (I): -1.143 -0.083 ----- 2.210 -0.952 0.996 RESID 70 (R): -0.182 0.036 ----- 0.622 0.827 0.596 RESID 71 (S): 2.503 0.163 ----- ----- 0.202 0.881 RESID 72 (I): 6.816 0.204 ----- 2.323 -0.258 1.604 RESID 73 (D): 0.530 -0.354 ----- 1.721 3.000 0.520 RESID 74 (A): -3.211 -0.082 ----- 0.068 -0.331 -0.037 RESID 75 (F): 1.573 -0.104 ----- -0.745 -0.621 0.582 RESID 76 (V): 1.231 -0.593 ----- -0.020 -0.124 0.259 RESID 77 (V): 2.140 -0.372 ----- 1.051 0.072 0.415 RESID 78 (G): 0.971 ----- ----- 0.232 ----- 0.069 RESID 79 (A): -0.906 -0.252 ----- 0.360 -0.989 0.528 RESID 80 (T): -7.908 0.134 ----- -0.554 -0.411 -0.620 RESID 81 (T): 0.569 0.314 ----- 2.694 0.369 -0.559 RESID 82 (P): ----- -0.140 ----- 0.720 0.126 ----- RESID 83 (P): ----- -0.002 ----- -0.105 -0.332 ----- RESID 84 (V): -2.182 -0.260 ----- -0.327 -0.317 -0.183 RESID 85 (E): 0.033 ----- ----- ----- ----- -0.507 RESID 86 (A): 3.614 ----- ----- 0.959 ----- 0.520 RESID 87 (K): 2.411 ----- ----- ----- 2.860 -0.265 RESID 88 (L): 6.612 -4.134 ----- ----- ----- -0.112 DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 82 Average Difference: -0.081 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.547 ppm Count: 80 Average Difference: 0.062 +/- 0.547 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 80 Average Difference: -0.069 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 72 Average Difference: -0.182 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 81 Average Difference: -0.063 +/- 0.611 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 122.752 1.019 RESID 2 (Q): HA 4.130 4.130 4.662 -0.532 RESID 2 (Q): CA 57.549 57.549 55.089 2.460 RESID 2 (Q): CB 30.162 30.162 30.709 -0.547 RESID 2 (Q): H 9.634 9.634 8.434 1.200 RESID 3 (H): N 119.013 119.013 117.812 1.201 RESID 3 (H): HA 5.184 5.184 4.059 1.125 RESID 3 (H): CA 55.003 55.003 56.957 -1.954 RESID 3 (H): CB 31.088 31.088 29.437 1.651 RESID 3 (H): H 9.946 9.946 9.163 0.783 RESID 4 (A): N 122.550 122.550 121.018 1.532 RESID 4 (A): HA 3.891 3.891 4.017 -0.126 RESID 4 (A): CA 56.560 56.560 55.036 1.524 RESID 4 (A): CB 18.792 18.792 18.804 -0.012 RESID 4 (A): H 7.524 7.524 8.613 -1.089 RESID 5 (S): N 112.310 112.310 113.977 -1.667 RESID 5 (S): HA 4.295 4.295 4.087 0.208 RESID 5 (S): CA 62.089 62.089 61.841 0.248 RESID 5 (S): CB 62.421 62.421 62.753 -0.332 RESID 5 (S): H 8.772 8.772 8.345 0.427 RESID 6 (V): N 122.625 122.625 122.670 -0.045 RESID 6 (V): HA 4.111 4.111 3.724 0.387 RESID 6 (V): CA 65.708 65.708 66.029 -0.321 RESID 6 (V): CB 32.740 32.740 31.648 1.092 RESID 6 (V): H 7.657 7.657 7.232 0.425 RESID 7 (I): N 121.536 121.536 120.390 1.146 RESID 7 (I): HA 4.226 4.226 3.695 0.531 RESID 7 (I): CA 65.293 65.293 65.712 -0.419 RESID 7 (I): CB 38.631 38.631 37.438 1.193 RESID 7 (I): H 8.526 8.526 7.696 0.830 RESID 8 (A): N 121.229 121.229 121.665 -0.436 RESID 8 (A): HA 3.896 3.896 4.044 -0.148 RESID 8 (A): CA 56.242 56.242 55.581 0.661 RESID 8 (A): CB 18.731 18.731 18.218 0.513 RESID 8 (A): H 8.946 8.946 8.126 0.821 RESID 9 (Q): N 114.998 114.998 119.137 -4.139 RESID 9 (Q): HA 3.873 3.873 4.086 -0.213 RESID 9 (Q): CA 58.959 58.959 58.154 0.805 RESID 9 (Q): CB 27.813 27.813 28.195 -0.383 RESID 9 (Q): H 7.731 7.731 8.156 -0.425 RESID 10 (F): N 120.075 120.075 122.037 -1.962 RESID 10 (F): HA 4.078 4.078 4.215 -0.137 RESID 10 (F): CA 60.853 60.853 61.127 -0.274 RESID 10 (F): CB 38.823 38.823 39.760 -0.936 RESID 10 (F): H 7.299 7.299 8.653 -1.354 RESID 11 (V): N 117.458 117.458 116.561 0.897 RESID 11 (V): HA 3.307 3.307 3.791 -0.484 RESID 11 (V): CA 66.444 66.444 65.741 0.703 RESID 11 (V): CB 31.688 31.688 31.052 0.636 RESID 11 (V): H 8.363 8.363 8.313 0.050 RESID 12 (V): N 117.722 117.722 120.150 -2.428 RESID 12 (V): HA 3.747 3.747 3.806 -0.059 RESID 12 (V): CA 65.919 65.919 66.065 -0.146 RESID 12 (V): CB 31.267 31.267 30.560 0.707 RESID 12 (V): H 8.289 8.289 8.274 0.015 RESID 13 (E): N 117.827 117.827 119.866 -2.039 RESID 13 (E): HA 3.742 3.742 3.827 -0.085 RESID 13 (E): CA 59.193 59.193 59.288 -0.095 RESID 13 (E): CB 29.494 29.494 29.211 0.283 RESID 13 (E): H 7.758 7.758 8.034 -0.276 RESID 14 (E): N 113.425 113.425 118.246 -4.821 RESID 14 (E): HA 3.772 3.772 3.647 0.125 RESID 14 (E): CA 56.607 56.607 57.806 -1.199 RESID 14 (E): CB 29.499 29.499 28.875 0.624 RESID 14 (E): H 7.604 7.604 7.355 0.249 RESID 15 (F): N 114.097 114.097 115.562 -1.465 RESID 15 (F): HA 4.941 4.941 4.712 0.229 RESID 15 (F): CA 57.993 57.993 56.251 1.742 RESID 15 (F): CB 41.992 41.992 39.082 2.910 RESID 15 (F): H 7.916 7.916 7.124 0.792 RESID 16 (L): N 121.405 121.405 122.163 -0.758 RESID 16 (L): HA 4.967 4.967 4.696 0.271 RESID 16 (L): CA 52.317 52.317 52.976 -0.659 RESID 16 (L): CB 44.735 44.735 41.880 2.855 RESID 16 (L): H 8.046 8.046 7.401 0.645 RESID 17 (P): HA 4.374 4.374 4.494 -0.120 RESID 17 (P): CA 64.665 64.665 62.511 2.154 RESID 18 (D): N 116.413 116.413 117.941 -1.528 RESID 18 (D): HA 4.584 4.584 4.474 0.110 RESID 18 (D): CB 40.590 40.590 40.242 0.347 RESID 18 (D): H 8.415 8.415 8.478 -0.063 RESID 19 (V): N 122.077 122.077 118.665 3.412 RESID 19 (V): HA 4.113 4.113 4.099 0.014 RESID 19 (V): CA 61.347 61.347 60.532 0.815 RESID 19 (V): CB 33.387 33.387 33.880 -0.493 RESID 19 (V): H 7.771 7.771 7.302 0.469 RESID 20 (A): N 129.197 129.197 130.084 -0.887 RESID 20 (A): HA 4.588 4.588 4.544 0.044 RESID 20 (A): CA 50.228 50.228 50.199 0.029 RESID 20 (A): CB 17.423 17.423 18.315 -0.892 RESID 20 (A): H 8.765 8.765 8.449 0.316 RESID 21 (P): HA 4.074 4.074 4.145 -0.071 RESID 21 (P): CA 66.141 66.141 65.605 0.536 RESID 21 (P): CB 31.338 31.338 31.753 -0.415 RESID 22 (A): N 115.949 115.949 116.615 -0.666 RESID 22 (A): HA 4.117 4.117 4.200 -0.083 RESID 22 (A): CA 53.783 53.783 53.775 0.008 RESID 22 (A): CB 18.752 18.752 18.493 0.259 RESID 22 (A): H 8.074 8.074 7.896 0.178 RESID 23 (D): N 115.451 115.451 118.079 -2.628 RESID 23 (D): HA 4.652 4.652 4.798 -0.146 RESID 23 (D): CA 54.444 54.444 53.929 0.514 RESID 23 (D): CB 41.140 41.140 40.961 0.179 RESID 23 (D): H 8.023 8.023 8.384 -0.361 RESID 24 (V): N 121.382 121.382 120.754 0.628 RESID 24 (V): HA 3.828 3.828 4.215 -0.387 RESID 24 (V): CA 62.311 62.311 60.909 1.402 RESID 24 (V): CB 31.864 31.864 33.830 -1.966 RESID 24 (V): H 7.072 7.072 7.235 -0.163 RESID 25 (D): N 129.258 129.258 128.797 0.461 RESID 25 (D): HA 4.572 4.572 4.647 -0.075 RESID 25 (D): CA 54.470 54.470 54.387 0.083 RESID 25 (D): H 8.499 8.499 8.883 -0.384 RESID 26 (V): N 121.736 121.736 118.916 2.820 RESID 26 (V): HA 4.108 4.108 3.866 0.242 RESID 26 (V): CA 64.476 64.476 63.905 0.571 RESID 26 (V): CB 31.217 31.217 31.998 -0.782 RESID 26 (V): H 8.566 8.566 7.833 0.733 RESID 27 (D): N 116.233 116.233 117.591 -1.358 RESID 27 (D): HA 5.154 5.154 4.711 0.443 RESID 27 (D): CA 54.123 54.123 54.582 -0.459 RESID 27 (D): CB 42.592 42.592 40.444 2.148 RESID 27 (D): H 8.638 8.638 7.955 0.683 RESID 28 (L): N 125.046 125.046 122.503 2.543 RESID 28 (L): HA 4.026 4.026 4.517 -0.491 RESID 28 (L): CA 55.867 55.867 54.781 1.086 RESID 28 (L): CB 43.408 43.408 43.849 -0.441 RESID 28 (L): H 7.389 7.389 7.576 -0.187 RESID 29 (D): N 125.807 125.807 124.983 0.824 RESID 29 (D): HA 4.831 4.831 4.666 0.165 RESID 29 (D): H 8.731 8.731 8.628 0.103 RESID 30 (L): N 130.007 130.007 122.920 7.087 RESID 30 (L): HA 3.898 3.898 4.509 -0.611 RESID 30 (L): CA 56.419 56.419 56.171 0.248 RESID 30 (L): CB 42.123 42.123 41.257 0.867 RESID 30 (L): H 9.744 9.744 8.297 1.447 RESID 31 (V): N 121.093 121.093 122.523 -1.430 RESID 31 (V): HA 4.226 4.226 3.579 0.647 RESID 31 (V): CA 64.391 64.391 65.918 -1.527 RESID 31 (V): CB 32.181 32.181 31.575 0.606 RESID 31 (V): H 8.166 8.166 7.689 0.477 RESID 32 (D): N 124.657 124.657 119.559 5.098 RESID 32 (D): HA 4.364 4.364 4.341 0.023 RESID 32 (D): CA 57.119 57.119 56.755 0.364 RESID 32 (D): CB 40.760 40.760 39.672 1.088 RESID 32 (D): H 9.365 9.365 8.062 1.303 RESID 33 (N): N 111.260 111.260 118.340 -7.080 RESID 33 (N): HA 4.740 4.740 4.714 0.026 RESID 33 (N): CA 53.812 53.812 52.756 1.056 RESID 33 (N): CB 39.106 39.106 37.933 1.173 RESID 33 (N): H 7.423 7.423 8.183 -0.760 RESID 34 (G): N 106.935 106.935 109.770 -2.835 RESID 34 (G): CA 46.624 46.624 46.931 -0.307 RESID 34 (G): H 7.648 7.648 8.518 -0.870 RESID 35 (V): N 120.307 120.307 122.828 -2.521 RESID 35 (V): HA 3.780 3.780 3.539 0.241 RESID 35 (V): CA 65.025 65.025 65.811 -0.786 RESID 35 (V): CB 31.789 31.789 31.389 0.400 RESID 35 (V): H 7.838 7.838 7.413 0.425 RESID 36 (I): N 116.154 116.154 119.560 -3.406 RESID 36 (I): HA 3.759 3.759 3.415 0.344 RESID 36 (I): CA 60.576 60.576 63.789 -3.213 RESID 36 (I): CB 39.225 39.225 37.452 1.773 RESID 36 (I): H 7.337 7.337 8.668 -1.331 RESID 37 (D): N 126.730 126.730 120.027 6.703 RESID 37 (D): HA 4.729 4.729 3.866 0.863 RESID 37 (D): CA 51.637 51.637 56.827 -5.190 RESID 37 (D): CB 41.251 41.251 40.344 0.907 RESID 37 (D): H 7.921 7.921 7.873 0.048 RESID 38 (S): N 113.176 113.176 113.177 -0.001 RESID 38 (S): HA 4.122 4.122 4.504 -0.382 RESID 38 (S): CA 61.062 61.062 59.709 1.353 RESID 39 (L): N 122.521 122.521 122.681 -0.160 RESID 39 (L): HA 4.273 4.273 4.082 0.191 RESID 39 (L): CA 57.370 57.370 58.410 -1.040 RESID 39 (L): CB 41.259 41.259 42.026 -0.768 RESID 39 (L): H 7.675 7.675 7.697 -0.022 RESID 40 (G): N 111.971 111.971 106.374 5.597 RESID 40 (G): CA 48.120 48.120 46.896 1.224 RESID 40 (G): H 8.776 8.776 7.440 1.336 RESID 41 (L): N 122.579 122.579 123.618 -1.039 RESID 41 (L): HA 3.845 3.845 4.077 -0.232 RESID 41 (L): CA 58.265 58.265 57.769 0.496 RESID 41 (L): CB 41.579 41.579 41.905 -0.326 RESID 41 (L): H 8.551 8.551 8.395 0.156 RESID 42 (L): N 116.126 116.126 119.389 -3.263 RESID 42 (L): HA 4.009 4.009 3.909 0.100 RESID 42 (L): CA 58.101 58.101 58.641 -0.540 RESID 42 (L): CB 40.947 40.947 41.682 -0.735 RESID 42 (L): H 7.213 7.213 7.998 -0.785 RESID 43 (K): N 119.793 119.793 119.278 0.515 RESID 43 (K): HA 4.282 4.282 4.080 0.202 RESID 43 (K): CA 59.570 59.570 59.908 -0.339 RESID 43 (K): CB 32.537 32.537 32.354 0.183 RESID 43 (K): H 7.664 7.664 7.463 0.201 RESID 44 (V): N 121.147 121.147 121.448 -0.301 RESID 44 (V): HA 3.937 3.937 4.094 -0.157 RESID 44 (V): CA 66.818 66.818 67.313 -0.495 RESID 44 (V): CB 31.559 31.559 31.710 -0.151 RESID 44 (V): H 8.278 8.278 8.516 -0.238 RESID 45 (I): N 119.222 119.222 120.463 -1.241 RESID 45 (I): HA 3.405 3.405 3.835 -0.430 RESID 45 (I): CA 66.061 66.061 63.757 2.304 RESID 45 (I): CB 38.239 38.239 35.998 2.241 RESID 45 (I): H 8.127 8.127 8.768 -0.641 RESID 46 (A): N 121.011 121.011 123.305 -2.294 RESID 46 (A): HA 4.232 4.232 4.196 0.036 RESID 46 (A): CA 54.960 54.960 54.974 -0.014 RESID 46 (A): CB 18.340 18.340 18.694 -0.354 RESID 46 (A): H 7.811 7.811 8.095 -0.284 RESID 47 (W): N 121.158 121.158 120.926 0.232 RESID 47 (W): HA 4.235 4.235 4.436 -0.201 RESID 47 (W): CA 61.834 61.834 60.392 1.442 RESID 47 (W): CB 28.220 28.220 29.811 -1.591 RESID 47 (W): H 8.094 8.094 8.318 -0.224 RESID 48 (L): N 118.890 118.890 121.337 -2.447 RESID 48 (L): HA 3.573 3.573 2.832 0.741 RESID 48 (L): CA 58.192 58.192 58.267 -0.075 RESID 48 (L): CB 42.254 42.254 41.647 0.607 RESID 48 (L): H 8.704 8.704 8.983 -0.279 RESID 49 (E): N 118.917 118.917 119.112 -0.195 RESID 49 (E): HA 4.046 4.046 3.995 0.051 RESID 49 (E): CA 59.708 59.708 59.706 0.002 RESID 49 (E): CB 29.616 29.616 29.291 0.325 RESID 49 (E): H 7.808 7.808 8.097 -0.289 RESID 50 (D): N 119.614 119.614 119.441 0.173 RESID 50 (D): HA 4.240 4.240 4.383 -0.143 RESID 50 (D): CA 57.009 57.009 56.499 0.509 RESID 50 (D): CB 42.377 42.377 40.633 1.744 RESID 50 (D): H 7.677 7.677 7.476 0.201 RESID 51 (R): N 116.918 116.918 117.373 -0.455 RESID 51 (R): HA 3.725 3.725 3.931 -0.206 RESID 51 (R): CA 56.288 56.288 58.192 -1.904 RESID 51 (R): CB 29.284 29.284 30.505 -1.221 RESID 51 (R): H 8.876 8.876 7.099 1.777 RESID 52 (F): N 112.278 112.278 114.865 -2.587 RESID 52 (F): HA 4.657 4.657 4.592 0.065 RESID 52 (F): CA 57.050 57.050 58.287 -1.237 RESID 52 (F): CB 40.752 40.752 39.518 1.234 RESID 52 (F): H 7.330 7.330 7.784 -0.454 RESID 53 (G): N 109.717 109.717 109.359 0.358 RESID 53 (G): CA 46.646 46.646 45.578 1.068 RESID 53 (G): H 7.411 7.411 8.318 -0.907 RESID 54 (I): N 119.148 119.148 120.159 -1.011 RESID 54 (I): HA 3.943 3.943 4.122 -0.179 RESID 54 (I): CA 60.600 60.600 60.308 0.292 RESID 54 (I): CB 39.509 39.509 39.276 0.233 RESID 54 (I): H 6.901 6.901 7.192 -0.291 RESID 55 (A): N 129.774 129.774 127.988 1.786 RESID 55 (A): HA 4.402 4.402 4.194 0.208 RESID 55 (A): CA 51.648 51.648 52.481 -0.833 RESID 55 (A): H 8.538 8.538 8.437 0.101 RESID 56 (A): N 126.034 126.034 126.632 -0.598 RESID 56 (A): HA 4.273 4.273 4.091 0.182 RESID 56 (A): CA 53.612 53.612 54.661 -1.049 RESID 56 (A): CB 19.122 19.122 18.643 0.479 RESID 56 (A): H 8.620 8.620 8.970 -0.350 RESID 57 (D): N 115.649 115.649 115.101 0.548 RESID 57 (D): HA 4.476 4.476 4.615 -0.139 RESID 57 (D): CA 55.170 55.170 54.261 0.909 RESID 57 (D): H 8.321 8.321 8.408 -0.087 RESID 58 (D): N 118.298 118.298 119.893 -1.595 RESID 58 (D): HA 4.668 4.668 4.440 0.228 RESID 58 (D): CA 54.802 54.802 56.150 -1.348 RESID 58 (D): H 7.971 7.971 7.879 0.092 RESID 59 (V): N 118.443 118.443 118.932 -0.489 RESID 59 (V): HA 4.209 4.209 4.222 -0.013 RESID 59 (V): CA 62.070 62.070 61.716 0.354 RESID 59 (V): CB 33.330 33.330 34.434 -1.105 RESID 59 (V): H 7.700 7.700 7.594 0.106 RESID 60 (E): N 122.777 122.777 126.546 -3.769 RESID 60 (E): HA 4.283 4.283 4.575 -0.292 RESID 60 (E): CA 56.318 56.318 55.827 0.491 RESID 60 (E): CB 29.877 29.877 30.794 -0.917 RESID 60 (E): H 8.416 8.416 8.438 -0.022 RESID 61 (L): N 124.910 124.910 124.397 0.513 RESID 61 (L): HA 4.357 4.357 4.592 -0.235 RESID 61 (L): CA 55.162 55.162 53.913 1.249 RESID 61 (L): CB 41.845 41.845 43.556 -1.711 RESID 61 (L): H 8.249 8.249 8.569 -0.320 RESID 62 (S): N 118.228 118.228 118.573 -0.345 RESID 62 (S): HA 4.816 4.816 4.903 -0.087 RESID 62 (S): CB 63.963 63.963 64.256 -0.293 RESID 62 (S): H 8.025 8.025 8.219 -0.194 RESID 63 (P): HA 4.254 4.254 4.537 -0.283 RESID 63 (P): CA 64.894 64.894 65.289 -0.395 RESID 64 (E): N 116.457 116.457 118.358 -1.901 RESID 64 (E): HA 3.867 3.867 4.087 -0.220 RESID 64 (E): CA 58.746 58.746 58.983 -0.236 RESID 64 (E): CB 28.707 28.707 29.132 -0.425 RESID 64 (E): H 8.310 8.310 8.315 -0.005 RESID 65 (H): N 114.998 114.998 119.357 -4.359 RESID 65 (H): HA 4.297 4.297 4.209 0.088 RESID 65 (H): CA 57.365 57.365 58.227 -0.862 RESID 65 (H): CB 29.607 29.607 29.616 -0.009 RESID 65 (H): H 7.324 7.324 7.651 -0.327 RESID 66 (F): N 115.965 115.965 115.281 0.684 RESID 66 (F): HA 4.782 4.782 4.313 0.469 RESID 66 (F): CA 55.666 55.666 58.504 -2.838 RESID 66 (F): CB 38.984 38.984 38.233 0.751 RESID 66 (F): H 7.245 7.245 7.381 -0.136 RESID 67 (R): N 112.179 112.179 118.006 -5.827 RESID 67 (R): HA 4.084 4.084 4.015 0.069 RESID 67 (R): CA 58.291 58.291 58.221 0.070 RESID 67 (R): CB 31.637 31.637 30.858 0.779 RESID 67 (R): H 6.632 6.632 7.498 -0.866 RESID 68 (S): N 109.181 109.181 110.971 -1.790 RESID 68 (S): HA 4.985 4.985 4.735 0.250 RESID 68 (S): CA 55.664 55.664 56.891 -1.226 RESID 68 (S): CB 67.608 67.608 65.966 1.642 RESID 68 (S): H 8.139 8.139 7.404 0.735 RESID 69 (I): N 122.526 122.526 124.584 -2.058 RESID 69 (I): HA 3.682 3.682 3.699 -0.017 RESID 69 (I): CA 66.738 66.738 65.126 1.612 RESID 69 (I): CB 36.988 36.988 37.962 -0.973 RESID 69 (I): H 9.770 9.770 8.966 0.804 RESID 70 (R): N 118.671 118.671 119.720 -1.049 RESID 70 (R): HA 3.968 3.968 4.251 -0.283 RESID 70 (R): CA 60.329 60.329 59.592 0.737 RESID 70 (R): CB 30.300 30.300 29.711 0.589 RESID 70 (R): H 8.860 8.860 8.591 0.269 RESID 71 (S): N 117.722 117.722 115.360 2.362 RESID 71 (S): HA 4.346 4.346 4.332 0.014 RESID 71 (S): CB 62.962 62.962 62.604 0.358 RESID 71 (S): H 8.534 8.534 7.677 0.857 RESID 72 (I): N 127.380 127.380 122.610 4.770 RESID 72 (I): HA 3.925 3.925 3.915 0.010 RESID 72 (I): CA 66.745 66.745 65.198 1.547 RESID 72 (I): CB 37.361 37.361 37.304 0.057 RESID 72 (I): H 8.789 8.789 7.252 1.537 RESID 73 (D): N 121.443 121.443 120.189 1.254 RESID 73 (D): HA 4.012 4.012 4.373 -0.361 RESID 73 (D): CA 59.100 59.100 57.882 1.218 RESID 73 (D): CB 43.680 43.680 39.729 3.951 RESID 73 (D): H 8.699 8.699 7.626 1.073 RESID 74 (A): N 118.799 118.799 122.637 -3.838 RESID 74 (A): HA 4.039 4.039 4.099 -0.060 RESID 74 (A): CA 55.235 55.235 55.139 0.096 RESID 74 (A): CB 17.949 17.949 18.356 -0.407 RESID 74 (A): H 8.042 8.042 7.665 0.377 RESID 75 (F): N 121.125 121.125 117.913 3.212 RESID 75 (F): HA 4.045 4.045 4.135 -0.090 RESID 75 (F): CA 60.951 60.951 62.003 -1.052 RESID 75 (F): CB 38.871 38.871 38.726 0.145 RESID 75 (F): H 8.369 8.369 8.013 0.356 RESID 76 (V): N 120.715 120.715 119.470 1.245 RESID 76 (V): HA 2.950 2.950 3.669 -0.719 RESID 76 (V): CA 66.829 66.829 67.055 -0.226 RESID 76 (V): CB 31.227 31.227 31.222 0.005 RESID 76 (V): H 8.555 8.555 8.626 -0.071 RESID 77 (V): N 121.286 121.286 121.018 0.268 RESID 77 (V): HA 3.493 3.493 4.026 -0.533 RESID 77 (V): CA 66.778 66.778 65.343 1.435 RESID 77 (V): CB 31.866 31.866 31.085 0.781 RESID 77 (V): H 8.770 8.770 8.530 0.240 RESID 78 (G): N 106.349 106.349 107.725 -1.376 RESID 78 (G): CA 46.632 46.632 46.152 0.480 RESID 78 (G): H 7.976 7.976 8.059 -0.083 RESID 79 (A): N 120.998 120.998 123.774 -2.776 RESID 79 (A): HA 4.207 4.207 4.334 -0.127 RESID 79 (A): CA 52.796 52.796 52.860 -0.064 RESID 79 (A): CB 19.266 19.266 19.901 -0.635 RESID 79 (A): H 7.647 7.647 7.526 0.121 RESID 80 (T): N 107.402 107.402 108.878 -1.476 RESID 80 (T): HA 4.454 4.454 4.544 -0.090 RESID 80 (T): CA 61.337 61.337 60.386 0.951 RESID 80 (T): CB 70.703 70.703 71.061 -0.358 RESID 80 (T): H 7.469 7.469 8.232 -0.763 RESID 81 (T): N 119.746 119.746 116.715 3.031 RESID 81 (T): HA 4.668 4.668 4.739 -0.071 RESID 81 (T): CA 60.448 60.448 58.593 1.855 RESID 81 (T): CB 70.062 70.062 69.874 0.188 RESID 81 (T): H 7.684 7.684 8.348 -0.664 RESID 82 (P): HA 4.699 4.699 4.524 0.175 RESID 82 (P): CA 61.610 61.610 62.023 -0.413 RESID 82 (P): CB 31.004 31.004 30.634 0.370 RESID 83 (P): HA 4.473 4.473 4.382 0.091 RESID 83 (P): CA 62.811 62.811 62.884 -0.073 RESID 83 (P): CB 32.081 32.081 32.237 -0.156 RESID 84 (V): N 120.611 120.611 121.096 -0.485 RESID 84 (V): HA 4.047 4.047 4.100 -0.053 RESID 84 (V): CA 62.313 62.313 62.634 -0.321 RESID 84 (V): CB 32.872 32.872 32.429 0.443 RESID 84 (V): H 8.240 8.240 8.167 0.073 RESID 85 (E): N 125.076 125.076 126.566 -1.490 RESID 85 (E): H 8.434 8.434 8.520 -0.086 RESID 86 (A): N 126.280 126.280 124.417 1.863 RESID 86 (A): CA 52.288 52.288 52.254 0.034 RESID 86 (A): H 8.340 8.340 8.382 -0.042 RESID 87 (K): N 121.709 121.709 123.728 -2.019 RESID 87 (K): CB 33.204 33.204 32.862 0.342 RESID 87 (K): H 8.334 8.334 8.493 -0.159 RESID 88 (L): N 125.379 125.379 119.328 6.051 RESID 88 (L): HA 0.000 0.000 4.040 -4.040 RESID 88 (L): H 8.435 8.435 7.884 0.551 N HA C CA CB H RESID 3 (H): 1.201 1.125 ----- -1.954 1.651 0.783 RESID 4 (A): 1.532 -0.126 ----- 1.524 -0.012 -1.089 RESID 5 (S): -1.667 0.208 ----- 0.248 -0.332 0.427 RESID 6 (V): -0.045 0.387 ----- -0.321 1.092 0.425 RESID 7 (I): 1.146 0.531 ----- -0.419 1.193 0.830 RESID 8 (A): -0.436 -0.148 ----- 0.661 0.513 0.821 RESID 9 (Q): -4.139 -0.213 ----- 0.805 -0.383 -0.425 RESID 10 (F): -1.962 -0.137 ----- -0.274 -0.936 -1.354 RESID 11 (V): 0.897 -0.484 ----- 0.703 0.636 0.050 RESID 12 (V): -2.428 -0.059 ----- -0.146 0.707 0.015 RESID 13 (E): -2.039 -0.085 ----- -0.095 0.283 -0.276 RESID 14 (E): -4.821 0.125 ----- -1.199 0.624 0.249 RESID 15 (F): -1.465 0.229 ----- 1.742 2.910 0.792 RESID 16 (L): -0.758 0.271 ----- -0.659 2.855 0.645 RESID 17 (P): ----- -0.120 ----- 2.154 ----- ----- RESID 18 (D): -1.528 0.110 ----- ----- 0.347 -0.063 RESID 19 (V): 3.412 0.014 ----- 0.815 -0.493 0.469 RESID 20 (A): -0.887 0.044 ----- 0.029 -0.892 0.316 RESID 21 (P): ----- -0.071 ----- 0.536 -0.415 ----- RESID 22 (A): -0.666 -0.083 ----- 0.008 0.259 0.178 RESID 23 (D): -2.628 -0.146 ----- 0.514 0.179 -0.361 RESID 24 (V): 0.628 -0.387 ----- 1.402 -1.966 -0.163 RESID 25 (D): 0.461 -0.075 ----- 0.083 ----- -0.384 RESID 26 (V): 2.820 0.242 ----- 0.571 -0.782 0.733 RESID 27 (D): -1.358 0.443 ----- -0.459 2.148 0.683 RESID 28 (L): 2.543 -0.491 ----- 1.086 -0.441 -0.187 RESID 29 (D): 0.824 0.165 ----- ----- ----- 0.103 RESID 30 (L): 7.087 -0.611 ----- 0.248 0.867 1.447 RESID 31 (V): -1.430 0.647 ----- -1.527 0.606 0.477 RESID 32 (D): 5.098 0.023 ----- 0.364 1.088 1.303 RESID 33 (N): -7.080 0.026 ----- 1.056 1.173 -0.760 RESID 34 (G): -2.835 ----- ----- -0.307 ----- -0.870 RESID 35 (V): -2.521 0.241 ----- -0.786 0.400 0.425 RESID 36 (I): -3.406 0.344 ----- -3.213 1.773 -1.331 RESID 37 (D): 6.703 0.863 ----- -5.190 0.907 0.048 RESID 38 (S): -0.001 -0.382 ----- 1.353 ----- ----- RESID 39 (L): -0.160 0.191 ----- -1.040 -0.768 -0.022 RESID 40 (G): 5.597 ----- ----- 1.224 ----- 1.336 RESID 41 (L): -1.039 -0.232 ----- 0.496 -0.326 0.156 RESID 42 (L): -3.263 0.100 ----- -0.540 -0.735 -0.785 RESID 43 (K): 0.515 0.202 ----- -0.339 0.183 0.201 RESID 44 (V): -0.301 -0.157 ----- -0.495 -0.151 -0.238 RESID 45 (I): -1.241 -0.430 ----- 2.304 2.241 -0.641 RESID 46 (A): -2.294 0.036 ----- -0.014 -0.354 -0.284 RESID 47 (W): 0.232 -0.201 ----- 1.442 -1.591 -0.224 RESID 48 (L): -2.447 0.741 ----- -0.075 0.607 -0.279 RESID 49 (E): -0.195 0.051 ----- 0.002 0.325 -0.289 RESID 50 (D): 0.173 -0.143 ----- 0.509 1.744 0.201 RESID 51 (R): -0.455 -0.206 ----- -1.904 -1.221 1.777 RESID 52 (F): -2.587 0.065 ----- -1.237 1.234 -0.454 RESID 53 (G): 0.358 ----- ----- 1.068 ----- -0.907 RESID 54 (I): -1.011 -0.179 ----- 0.292 0.233 -0.291 RESID 55 (A): 1.786 0.208 ----- -0.833 ----- 0.101 RESID 56 (A): -0.598 0.182 ----- -1.049 0.479 -0.350 RESID 57 (D): 0.548 -0.139 ----- 0.909 ----- -0.087 RESID 58 (D): -1.595 0.228 ----- -1.348 ----- 0.092 RESID 59 (V): -0.489 -0.013 ----- 0.354 -1.105 0.106 RESID 60 (E): -3.769 -0.292 ----- 0.491 -0.917 -0.022 RESID 61 (L): 0.513 -0.235 ----- 1.249 -1.711 -0.320 RESID 62 (S): -0.345 -0.087 ----- ----- -0.293 -0.194 RESID 63 (P): ----- -0.283 ----- -0.395 ----- ----- RESID 64 (E): -1.901 -0.220 ----- -0.236 -0.425 -0.005 RESID 65 (H): -4.359 0.088 ----- -0.862 -0.009 -0.327 RESID 66 (F): 0.684 0.469 ----- -2.838 0.751 -0.136 RESID 67 (R): -5.827 0.069 ----- 0.070 0.779 -0.866 RESID 68 (S): -1.790 0.250 ----- -1.226 1.642 0.735 RESID 69 (I): -2.058 -0.017 ----- 1.612 -0.973 0.804 RESID 70 (R): -1.049 -0.283 ----- 0.737 0.589 0.269 RESID 71 (S): 2.362 0.014 ----- ----- 0.358 0.857 RESID 72 (I): 4.770 0.010 ----- 1.547 0.057 1.537 RESID 73 (D): 1.254 -0.361 ----- 1.218 3.951 1.073 RESID 74 (A): -3.838 -0.060 ----- 0.096 -0.407 0.377 RESID 75 (F): 3.212 -0.090 ----- -1.052 0.145 0.356 RESID 76 (V): 1.245 -0.719 ----- -0.226 0.005 -0.071 RESID 77 (V): 0.268 -0.533 ----- 1.435 0.781 0.240 RESID 78 (G): -1.376 ----- ----- 0.480 ----- -0.083 RESID 79 (A): -2.776 -0.127 ----- -0.064 -0.635 0.121 RESID 80 (T): -1.476 -0.090 ----- 0.951 -0.358 -0.763 RESID 81 (T): 3.031 -0.071 ----- 1.855 0.188 -0.664 RESID 82 (P): ----- 0.175 ----- -0.413 0.370 ----- RESID 83 (P): ----- 0.091 ----- -0.073 -0.156 ----- RESID 84 (V): -0.485 -0.053 ----- -0.321 0.443 0.073 RESID 85 (E): -1.490 ----- ----- ----- ----- -0.086 RESID 86 (A): 1.863 ----- ----- 0.034 ----- -0.042 RESID 87 (K): -2.019 ----- ----- ----- 0.342 -0.159 RESID 88 (L): 6.051 -4.040 ----- ----- ----- 0.551 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 82 Average Difference: 0.323 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.551 ppm Count: 80 Average Difference: 0.052 +/- 0.552 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 80 Average Difference: -0.070 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 72 Average Difference: -0.282 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 81 Average Difference: -0.093 +/- 0.637 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 121.194 2.577 RESID 2 (Q): HA 4.130 4.130 4.605 -0.475 RESID 2 (Q): CA 57.549 57.549 55.498 2.051 RESID 2 (Q): CB 30.162 30.162 29.797 0.365 RESID 2 (Q): H 9.634 9.634 8.181 1.453 RESID 3 (H): N 119.013 119.013 118.368 0.645 RESID 3 (H): HA 5.184 5.184 4.151 1.033 RESID 3 (H): CA 55.003 55.003 57.831 -2.828 RESID 3 (H): CB 31.088 31.088 28.061 3.027 RESID 3 (H): H 9.946 9.946 9.107 0.839 RESID 4 (A): N 122.550 122.550 121.085 1.465 RESID 4 (A): HA 3.891 3.891 4.004 -0.113 RESID 4 (A): CA 56.560 56.560 55.261 1.299 RESID 4 (A): CB 18.792 18.792 18.833 -0.041 RESID 4 (A): H 7.524 7.524 7.694 -0.170 RESID 5 (S): N 112.310 112.310 112.257 0.053 RESID 5 (S): HA 4.295 4.295 4.175 0.120 RESID 5 (S): CA 62.089 62.089 61.229 0.860 RESID 5 (S): CB 62.421 62.421 62.695 -0.274 RESID 5 (S): H 8.772 8.772 8.141 0.631 RESID 6 (V): N 122.625 122.625 123.015 -0.390 RESID 6 (V): HA 4.111 4.111 3.832 0.279 RESID 6 (V): CA 65.708 65.708 65.737 -0.030 RESID 6 (V): CB 32.740 32.740 31.249 1.491 RESID 6 (V): H 7.657 7.657 7.506 0.151 RESID 7 (I): N 121.536 121.536 120.953 0.583 RESID 7 (I): HA 4.226 4.226 3.701 0.525 RESID 7 (I): CA 65.293 65.293 66.022 -0.729 RESID 7 (I): CB 38.631 38.631 37.285 1.346 RESID 7 (I): H 8.526 8.526 7.577 0.949 RESID 8 (A): N 121.229 121.229 121.351 -0.122 RESID 8 (A): HA 3.896 3.896 4.022 -0.126 RESID 8 (A): CA 56.242 56.242 55.448 0.794 RESID 8 (A): CB 18.731 18.731 18.036 0.695 RESID 8 (A): H 8.946 8.946 7.754 1.192 RESID 9 (Q): N 114.998 114.998 119.434 -4.436 RESID 9 (Q): HA 3.873 3.873 4.069 -0.196 RESID 9 (Q): CA 58.959 58.959 58.953 0.007 RESID 9 (Q): CB 27.813 27.813 28.902 -1.089 RESID 9 (Q): H 7.731 7.731 8.252 -0.521 RESID 10 (F): N 120.075 120.075 121.252 -1.177 RESID 10 (F): HA 4.078 4.078 4.186 -0.108 RESID 10 (F): CA 60.853 60.853 61.575 -0.723 RESID 10 (F): CB 38.823 38.823 39.336 -0.513 RESID 10 (F): H 7.299 7.299 8.966 -1.667 RESID 11 (V): N 117.458 117.458 118.183 -0.725 RESID 11 (V): HA 3.307 3.307 3.696 -0.389 RESID 11 (V): CA 66.444 66.444 66.876 -0.432 RESID 11 (V): CB 31.688 31.688 31.934 -0.246 RESID 11 (V): H 8.363 8.363 8.431 -0.068 RESID 12 (V): N 117.722 117.722 119.944 -2.222 RESID 12 (V): HA 3.747 3.747 3.817 -0.070 RESID 12 (V): CA 65.919 65.919 65.743 0.176 RESID 12 (V): CB 31.267 31.267 30.566 0.701 RESID 12 (V): H 8.289 8.289 8.688 -0.399 RESID 13 (E): N 117.827 117.827 120.272 -2.445 RESID 13 (E): HA 3.742 3.742 3.807 -0.065 RESID 13 (E): CA 59.193 59.193 59.369 -0.176 RESID 13 (E): CB 29.494 29.494 29.138 0.356 RESID 13 (E): H 7.758 7.758 8.697 -0.939 RESID 14 (E): N 113.425 113.425 118.319 -4.894 RESID 14 (E): HA 3.772 3.772 3.637 0.135 RESID 14 (E): CA 56.607 56.607 57.714 -1.107 RESID 14 (E): CB 29.499 29.499 29.051 0.448 RESID 14 (E): H 7.604 7.604 7.359 0.245 RESID 15 (F): N 114.097 114.097 115.365 -1.268 RESID 15 (F): HA 4.941 4.941 4.709 0.232 RESID 15 (F): CA 57.993 57.993 56.319 1.674 RESID 15 (F): CB 41.992 41.992 38.953 3.039 RESID 15 (F): H 7.916 7.916 7.133 0.783 RESID 16 (L): N 121.405 121.405 122.274 -0.869 RESID 16 (L): HA 4.967 4.967 4.700 0.267 RESID 16 (L): CA 52.317 52.317 53.032 -0.715 RESID 16 (L): CB 44.735 44.735 41.864 2.871 RESID 16 (L): H 8.046 8.046 7.429 0.617 RESID 17 (P): HA 4.374 4.374 4.474 -0.100 RESID 17 (P): CA 64.665 64.665 62.384 2.281 RESID 18 (D): N 116.413 116.413 117.804 -1.391 RESID 18 (D): HA 4.584 4.584 4.523 0.061 RESID 18 (D): CB 40.590 40.590 40.737 -0.147 RESID 18 (D): H 8.415 8.415 8.469 -0.054 RESID 19 (V): N 122.077 122.077 119.204 2.873 RESID 19 (V): HA 4.113 4.113 4.152 -0.039 RESID 19 (V): CA 61.347 61.347 60.255 1.093 RESID 19 (V): CB 33.387 33.387 33.879 -0.492 RESID 19 (V): H 7.771 7.771 7.394 0.377 RESID 20 (A): N 129.197 129.197 130.626 -1.429 RESID 20 (A): HA 4.588 4.588 4.521 0.067 RESID 20 (A): CA 50.228 50.228 50.134 0.094 RESID 20 (A): CB 17.423 17.423 18.381 -0.958 RESID 20 (A): H 8.765 8.765 8.361 0.404 RESID 21 (P): HA 4.074 4.074 4.140 -0.066 RESID 21 (P): CA 66.141 66.141 65.699 0.442 RESID 21 (P): CB 31.338 31.338 31.725 -0.387 RESID 22 (A): N 115.949 115.949 117.417 -1.468 RESID 22 (A): HA 4.117 4.117 4.172 -0.055 RESID 22 (A): CA 53.783 53.783 54.126 -0.343 RESID 22 (A): CB 18.752 18.752 18.395 0.357 RESID 22 (A): H 8.074 8.074 7.949 0.125 RESID 23 (D): N 115.451 115.451 117.446 -1.995 RESID 23 (D): HA 4.652 4.652 4.775 -0.123 RESID 23 (D): CA 54.444 54.444 53.804 0.639 RESID 23 (D): CB 41.140 41.140 41.167 -0.027 RESID 23 (D): H 8.023 8.023 8.368 -0.345 RESID 24 (V): N 121.382 121.382 121.104 0.278 RESID 24 (V): HA 3.828 3.828 4.107 -0.279 RESID 24 (V): CA 62.311 62.311 61.204 1.107 RESID 24 (V): CB 31.864 31.864 33.215 -1.351 RESID 24 (V): H 7.072 7.072 7.468 -0.396 RESID 25 (D): N 129.258 129.258 127.918 1.340 RESID 25 (D): HA 4.572 4.572 4.599 -0.027 RESID 25 (D): CA 54.470 54.470 54.357 0.113 RESID 25 (D): H 8.499 8.499 8.822 -0.323 RESID 26 (V): N 121.736 121.736 120.246 1.490 RESID 26 (V): HA 4.108 4.108 3.836 0.272 RESID 26 (V): CA 64.476 64.476 63.253 1.223 RESID 26 (V): CB 31.217 31.217 31.418 -0.201 RESID 26 (V): H 8.566 8.566 7.951 0.615 RESID 27 (D): N 116.233 116.233 117.675 -1.442 RESID 27 (D): HA 5.154 5.154 4.634 0.520 RESID 27 (D): CA 54.123 54.123 54.545 -0.422 RESID 27 (D): CB 42.592 42.592 40.550 2.042 RESID 27 (D): H 8.638 8.638 8.003 0.635 RESID 28 (L): N 125.046 125.046 122.343 2.703 RESID 28 (L): HA 4.026 4.026 4.438 -0.412 RESID 28 (L): CA 55.867 55.867 54.621 1.246 RESID 28 (L): CB 43.408 43.408 43.481 -0.073 RESID 28 (L): H 7.389 7.389 7.495 -0.106 RESID 29 (D): N 125.807 125.807 125.561 0.246 RESID 29 (D): HA 4.831 4.831 4.726 0.105 RESID 29 (D): H 8.731 8.731 8.582 0.149 RESID 30 (L): N 130.007 130.007 124.776 5.231 RESID 30 (L): HA 3.898 3.898 4.086 -0.188 RESID 30 (L): CA 56.419 56.419 57.038 -0.619 RESID 30 (L): CB 42.123 42.123 41.466 0.657 RESID 30 (L): H 9.744 9.744 8.683 1.061 RESID 31 (V): N 121.093 121.093 122.136 -1.043 RESID 31 (V): HA 4.226 4.226 3.537 0.689 RESID 31 (V): CA 64.391 64.391 66.870 -2.479 RESID 31 (V): CB 32.181 32.181 31.359 0.822 RESID 31 (V): H 8.166 8.166 7.913 0.253 RESID 32 (D): N 124.657 124.657 119.838 4.819 RESID 32 (D): HA 4.364 4.364 4.351 0.013 RESID 32 (D): CA 57.119 57.119 56.937 0.182 RESID 32 (D): CB 40.760 40.760 39.979 0.781 RESID 32 (D): H 9.365 9.365 8.165 1.200 RESID 33 (N): N 111.260 111.260 117.630 -6.370 RESID 33 (N): HA 4.740 4.740 4.565 0.175 RESID 33 (N): CA 53.812 53.812 52.669 1.143 RESID 33 (N): CB 39.106 39.106 37.820 1.286 RESID 33 (N): H 7.423 7.423 8.091 -0.668 RESID 34 (G): N 106.935 106.935 109.629 -2.694 RESID 34 (G): CA 46.624 46.624 47.035 -0.411 RESID 34 (G): H 7.648 7.648 8.637 -0.989 RESID 35 (V): N 120.307 120.307 122.830 -2.523 RESID 35 (V): HA 3.780 3.780 3.546 0.234 RESID 35 (V): CA 65.025 65.025 64.602 0.423 RESID 35 (V): CB 31.789 31.789 31.308 0.481 RESID 35 (V): H 7.838 7.838 7.323 0.515 RESID 36 (I): N 116.154 116.154 119.406 -3.252 RESID 36 (I): HA 3.759 3.759 3.864 -0.105 RESID 36 (I): CA 60.576 60.576 63.812 -3.236 RESID 36 (I): CB 39.225 39.225 37.775 1.450 RESID 36 (I): H 7.337 7.337 8.458 -1.121 RESID 37 (D): N 126.730 126.730 119.088 7.642 RESID 37 (D): HA 4.729 4.729 3.866 0.863 RESID 37 (D): CA 51.637 51.637 56.503 -4.866 RESID 37 (D): CB 41.251 41.251 40.054 1.197 RESID 37 (D): H 7.921 7.921 8.102 -0.181 RESID 38 (S): N 113.176 113.176 114.068 -0.892 RESID 38 (S): HA 4.122 4.122 4.698 -0.576 RESID 38 (S): CA 61.062 61.062 59.297 1.765 RESID 39 (L): N 122.521 122.521 123.602 -1.081 RESID 39 (L): HA 4.273 4.273 4.174 0.099 RESID 39 (L): CA 57.370 57.370 58.093 -0.723 RESID 39 (L): CB 41.259 41.259 42.055 -0.796 RESID 39 (L): H 7.675 7.675 7.639 0.036 RESID 40 (G): N 111.971 111.971 106.557 5.414 RESID 40 (G): CA 48.120 48.120 47.095 1.025 RESID 40 (G): H 8.776 8.776 7.665 1.111 RESID 41 (L): N 122.579 122.579 124.033 -1.454 RESID 41 (L): HA 3.845 3.845 4.110 -0.265 RESID 41 (L): CA 58.265 58.265 57.989 0.276 RESID 41 (L): CB 41.579 41.579 41.988 -0.409 RESID 41 (L): H 8.551 8.551 8.613 -0.062 RESID 42 (L): N 116.126 116.126 118.528 -2.402 RESID 42 (L): HA 4.009 4.009 3.896 0.113 RESID 42 (L): CA 58.101 58.101 58.185 -0.084 RESID 42 (L): CB 40.947 40.947 41.450 -0.503 RESID 42 (L): H 7.213 7.213 7.647 -0.434 RESID 43 (K): N 119.793 119.793 119.790 0.003 RESID 43 (K): HA 4.282 4.282 4.094 0.188 RESID 43 (K): CA 59.570 59.570 59.667 -0.097 RESID 43 (K): CB 32.537 32.537 32.384 0.153 RESID 43 (K): H 7.664 7.664 7.392 0.272 RESID 44 (V): N 121.147 121.147 120.914 0.233 RESID 44 (V): HA 3.937 3.937 4.151 -0.214 RESID 44 (V): CA 66.818 66.818 66.397 0.421 RESID 44 (V): CB 31.559 31.559 31.500 0.059 RESID 44 (V): H 8.278 8.278 8.769 -0.491 RESID 45 (I): N 119.222 119.222 120.998 -1.776 RESID 45 (I): HA 3.405 3.405 3.792 -0.387 RESID 45 (I): CA 66.061 66.061 64.504 1.557 RESID 45 (I): CB 38.239 38.239 37.138 1.101 RESID 45 (I): H 8.127 8.127 8.536 -0.409 RESID 46 (A): N 121.011 121.011 122.678 -1.667 RESID 46 (A): HA 4.232 4.232 4.177 0.055 RESID 46 (A): CA 54.960 54.960 55.096 -0.136 RESID 46 (A): CB 18.340 18.340 18.423 -0.083 RESID 46 (A): H 7.811 7.811 7.864 -0.053 RESID 47 (W): N 121.158 121.158 121.143 0.015 RESID 47 (W): HA 4.235 4.235 4.456 -0.221 RESID 47 (W): CA 61.834 61.834 60.653 1.181 RESID 47 (W): CB 28.220 28.220 29.981 -1.761 RESID 47 (W): H 8.094 8.094 8.253 -0.159 RESID 48 (L): N 118.890 118.890 121.543 -2.653 RESID 48 (L): HA 3.573 3.573 2.697 0.876 RESID 48 (L): CA 58.192 58.192 58.460 -0.268 RESID 48 (L): CB 42.254 42.254 41.732 0.522 RESID 48 (L): H 8.704 8.704 9.116 -0.412 RESID 49 (E): N 118.917 118.917 118.245 0.672 RESID 49 (E): HA 4.046 4.046 4.008 0.038 RESID 49 (E): CA 59.708 59.708 59.081 0.627 RESID 49 (E): CB 29.616 29.616 28.695 0.921 RESID 49 (E): H 7.808 7.808 8.250 -0.442 RESID 50 (D): N 119.614 119.614 120.120 -0.506 RESID 50 (D): HA 4.240 4.240 4.380 -0.140 RESID 50 (D): CA 57.009 57.009 55.742 1.266 RESID 50 (D): CB 42.377 42.377 40.888 1.489 RESID 50 (D): H 7.677 7.677 7.512 0.165 RESID 51 (R): N 116.918 116.918 117.806 -0.888 RESID 51 (R): HA 3.725 3.725 3.804 -0.079 RESID 51 (R): CA 56.288 56.288 58.093 -1.805 RESID 51 (R): CB 29.284 29.284 29.958 -0.674 RESID 51 (R): H 8.876 8.876 7.801 1.075 RESID 52 (F): N 112.278 112.278 113.855 -1.577 RESID 52 (F): HA 4.657 4.657 4.554 0.103 RESID 52 (F): CA 57.050 57.050 58.300 -1.250 RESID 52 (F): CB 40.752 40.752 39.662 1.090 RESID 52 (F): H 7.330 7.330 7.648 -0.318 RESID 53 (G): N 109.717 109.717 109.353 0.364 RESID 53 (G): CA 46.646 46.646 45.649 0.997 RESID 53 (G): H 7.411 7.411 8.100 -0.689 RESID 54 (I): N 119.148 119.148 120.945 -1.797 RESID 54 (I): HA 3.943 3.943 4.130 -0.187 RESID 54 (I): CA 60.600 60.600 60.514 0.086 RESID 54 (I): CB 39.509 39.509 38.785 0.724 RESID 54 (I): H 6.901 6.901 7.602 -0.701 RESID 55 (A): N 129.774 129.774 130.476 -0.702 RESID 55 (A): HA 4.402 4.402 4.260 0.142 RESID 55 (A): CA 51.648 51.648 52.357 -0.709 RESID 55 (A): H 8.538 8.538 8.279 0.259 RESID 56 (A): N 126.034 126.034 125.143 0.891 RESID 56 (A): HA 4.273 4.273 4.138 0.135 RESID 56 (A): CA 53.612 53.612 53.409 0.203 RESID 56 (A): CB 19.122 19.122 18.826 0.296 RESID 56 (A): H 8.620 8.620 8.491 0.129 RESID 57 (D): N 115.649 115.649 115.192 0.457 RESID 57 (D): HA 4.476 4.476 4.394 0.082 RESID 57 (D): CA 55.170 55.170 54.737 0.433 RESID 57 (D): H 8.321 8.321 8.266 0.055 RESID 58 (D): N 118.298 118.298 116.230 2.068 RESID 58 (D): HA 4.668 4.668 4.231 0.437 RESID 58 (D): CA 54.802 54.802 55.009 -0.207 RESID 58 (D): H 7.971 7.971 8.492 -0.521 RESID 59 (V): N 118.443 118.443 118.670 -0.227 RESID 59 (V): HA 4.209 4.209 4.205 0.004 RESID 59 (V): CA 62.070 62.070 62.010 0.060 RESID 59 (V): CB 33.330 33.330 33.194 0.136 RESID 59 (V): H 7.700 7.700 7.635 0.065 RESID 60 (E): N 122.777 122.777 127.009 -4.232 RESID 60 (E): HA 4.283 4.283 4.616 -0.333 RESID 60 (E): CA 56.318 56.318 55.507 0.812 RESID 60 (E): CB 29.877 29.877 31.439 -1.562 RESID 60 (E): H 8.416 8.416 8.472 -0.056 RESID 61 (L): N 124.910 124.910 124.395 0.515 RESID 61 (L): HA 4.357 4.357 4.457 -0.100 RESID 61 (L): CA 55.162 55.162 53.736 1.426 RESID 61 (L): CB 41.845 41.845 42.391 -0.545 RESID 61 (L): H 8.249 8.249 8.455 -0.206 RESID 62 (S): N 118.228 118.228 117.874 0.354 RESID 62 (S): HA 4.816 4.816 4.867 -0.051 RESID 62 (S): CB 63.963 63.963 64.481 -0.518 RESID 62 (S): H 8.025 8.025 8.362 -0.337 RESID 63 (P): HA 4.254 4.254 4.645 -0.391 RESID 63 (P): CA 64.894 64.894 65.326 -0.432 RESID 64 (E): N 116.457 116.457 118.044 -1.587 RESID 64 (E): HA 3.867 3.867 4.160 -0.293 RESID 64 (E): CA 58.746 58.746 59.185 -0.439 RESID 64 (E): CB 28.707 28.707 28.970 -0.263 RESID 64 (E): H 8.310 8.310 9.044 -0.734 RESID 65 (H): N 114.998 114.998 119.882 -4.884 RESID 65 (H): HA 4.297 4.297 4.279 0.018 RESID 65 (H): CA 57.365 57.365 58.329 -0.964 RESID 65 (H): CB 29.607 29.607 29.734 -0.127 RESID 65 (H): H 7.324 7.324 7.721 -0.397 RESID 66 (F): N 115.965 115.965 116.277 -0.312 RESID 66 (F): HA 4.782 4.782 4.539 0.243 RESID 66 (F): CA 55.666 55.666 58.372 -2.706 RESID 66 (F): CB 38.984 38.984 38.149 0.835 RESID 66 (F): H 7.245 7.245 7.625 -0.380 RESID 67 (R): N 112.179 112.179 119.923 -7.744 RESID 67 (R): HA 4.084 4.084 4.035 0.049 RESID 67 (R): CA 58.291 58.291 58.241 0.050 RESID 67 (R): CB 31.637 31.637 30.761 0.876 RESID 67 (R): H 6.632 6.632 7.568 -0.936 RESID 68 (S): N 109.181 109.181 107.957 1.224 RESID 68 (S): HA 4.985 4.985 4.724 0.261 RESID 68 (S): CA 55.664 55.664 56.760 -1.096 RESID 68 (S): CB 67.608 67.608 65.972 1.636 RESID 68 (S): H 8.139 8.139 7.292 0.847 RESID 69 (I): N 122.526 122.526 117.534 4.992 RESID 69 (I): HA 3.682 3.682 3.829 -0.147 RESID 69 (I): CA 66.738 66.738 65.136 1.602 RESID 69 (I): CB 36.988 36.988 37.533 -0.545 RESID 69 (I): H 9.770 9.770 8.923 0.847 RESID 70 (R): N 118.671 118.671 120.006 -1.335 RESID 70 (R): HA 3.968 3.968 3.934 0.034 RESID 70 (R): CA 60.329 60.329 59.560 0.768 RESID 70 (R): CB 30.300 30.300 29.519 0.781 RESID 70 (R): H 8.860 8.860 8.039 0.821 RESID 71 (S): N 117.722 117.722 114.889 2.833 RESID 71 (S): HA 4.346 4.346 4.136 0.210 RESID 71 (S): CB 62.962 62.962 62.691 0.271 RESID 71 (S): H 8.534 8.534 7.618 0.916 RESID 72 (I): N 127.380 127.380 120.534 6.846 RESID 72 (I): HA 3.925 3.925 3.764 0.161 RESID 72 (I): CA 66.745 66.745 64.342 2.403 RESID 72 (I): CB 37.361 37.361 37.716 -0.355 RESID 72 (I): H 8.789 8.789 7.202 1.587 RESID 73 (D): N 121.443 121.443 120.573 0.870 RESID 73 (D): HA 4.012 4.012 4.299 -0.287 RESID 73 (D): CA 59.100 59.100 57.327 1.773 RESID 73 (D): CB 43.680 43.680 40.526 3.154 RESID 73 (D): H 8.699 8.699 7.762 0.937 RESID 74 (A): N 118.799 118.799 122.010 -3.211 RESID 74 (A): HA 4.039 4.039 4.078 -0.039 RESID 74 (A): CA 55.235 55.235 55.167 0.068 RESID 74 (A): CB 17.949 17.949 18.247 -0.298 RESID 74 (A): H 8.042 8.042 7.524 0.518 RESID 75 (F): N 121.125 121.125 119.596 1.529 RESID 75 (F): HA 4.045 4.045 4.141 -0.096 RESID 75 (F): CA 60.951 60.951 61.562 -0.611 RESID 75 (F): CB 38.871 38.871 39.537 -0.666 RESID 75 (F): H 8.369 8.369 7.693 0.676 RESID 76 (V): N 120.715 120.715 119.062 1.653 RESID 76 (V): HA 2.950 2.950 3.542 -0.592 RESID 76 (V): CA 66.829 66.829 66.713 0.116 RESID 76 (V): CB 31.227 31.227 31.172 0.055 RESID 76 (V): H 8.555 8.555 8.358 0.197 RESID 77 (V): N 121.286 121.286 119.075 2.211 RESID 77 (V): HA 3.493 3.493 3.833 -0.340 RESID 77 (V): CA 66.778 66.778 65.507 1.271 RESID 77 (V): CB 31.866 31.866 31.623 0.243 RESID 77 (V): H 8.770 8.770 8.525 0.245 RESID 78 (G): N 106.349 106.349 105.242 1.107 RESID 78 (G): CA 46.632 46.632 46.330 0.302 RESID 78 (G): H 7.976 7.976 7.750 0.226 RESID 79 (A): N 120.998 120.998 122.039 -1.041 RESID 79 (A): HA 4.207 4.207 4.469 -0.262 RESID 79 (A): CA 52.796 52.796 52.414 0.382 RESID 79 (A): CB 19.266 19.266 20.338 -1.073 RESID 79 (A): H 7.647 7.647 7.178 0.469 RESID 80 (T): N 107.402 107.402 115.105 -7.703 RESID 80 (T): HA 4.454 4.454 4.347 0.107 RESID 80 (T): CA 61.337 61.337 61.701 -0.364 RESID 80 (T): CB 70.703 70.703 70.835 -0.132 RESID 80 (T): H 7.469 7.469 8.186 -0.717 RESID 81 (T): N 119.746 119.746 120.686 -0.940 RESID 81 (T): HA 4.668 4.668 4.844 -0.176 RESID 81 (T): CA 60.448 60.448 58.032 2.416 RESID 81 (T): CB 70.062 70.062 69.165 0.897 RESID 81 (T): H 7.684 7.684 8.282 -0.598 RESID 82 (P): HA 4.699 4.699 4.460 0.239 RESID 82 (P): CA 61.610 61.610 61.900 -0.290 RESID 82 (P): CB 31.004 31.004 30.534 0.470 RESID 83 (P): HA 4.473 4.473 4.440 0.033 RESID 83 (P): CA 62.811 62.811 62.956 -0.145 RESID 83 (P): CB 32.081 32.081 32.224 -0.142 RESID 84 (V): N 120.611 120.611 121.293 -0.682 RESID 84 (V): HA 4.047 4.047 4.142 -0.095 RESID 84 (V): CA 62.313 62.313 62.903 -0.590 RESID 84 (V): CB 32.872 32.872 31.923 0.949 RESID 84 (V): H 8.240 8.240 8.488 -0.248 RESID 85 (E): N 125.076 125.076 127.777 -2.701 RESID 85 (E): H 8.434 8.434 8.609 -0.175 RESID 86 (A): N 126.280 126.280 124.166 2.114 RESID 86 (A): CA 52.288 52.288 52.318 -0.030 RESID 86 (A): H 8.340 8.340 8.514 -0.174 RESID 87 (K): N 121.709 121.709 122.878 -1.169 RESID 87 (K): CB 33.204 33.204 32.602 0.602 RESID 87 (K): H 8.334 8.334 8.491 -0.157 RESID 88 (L): N 125.379 125.379 119.309 6.070 RESID 88 (L): HA 0.000 0.000 4.480 -4.480 RESID 88 (L): H 8.435 8.435 7.634 0.801 N HA C CA CB H RESID 3 (H): 0.645 1.033 ----- -2.828 3.027 0.839 RESID 4 (A): 1.465 -0.113 ----- 1.299 -0.041 -0.170 RESID 5 (S): 0.053 0.120 ----- 0.860 -0.274 0.631 RESID 6 (V): -0.390 0.279 ----- -0.030 1.491 0.151 RESID 7 (I): 0.583 0.525 ----- -0.729 1.346 0.949 RESID 8 (A): -0.122 -0.126 ----- 0.794 0.695 1.192 RESID 9 (Q): -4.436 -0.196 ----- 0.007 -1.089 -0.521 RESID 10 (F): -1.177 -0.108 ----- -0.723 -0.513 -1.667 RESID 11 (V): -0.725 -0.389 ----- -0.432 -0.246 -0.068 RESID 12 (V): -2.222 -0.070 ----- 0.176 0.701 -0.399 RESID 13 (E): -2.445 -0.065 ----- -0.176 0.356 -0.939 RESID 14 (E): -4.894 0.135 ----- -1.107 0.448 0.245 RESID 15 (F): -1.268 0.232 ----- 1.674 3.039 0.783 RESID 16 (L): -0.869 0.267 ----- -0.715 2.871 0.617 RESID 17 (P): ----- -0.100 ----- 2.281 ----- ----- RESID 18 (D): -1.391 0.061 ----- ----- -0.147 -0.054 RESID 19 (V): 2.873 -0.039 ----- 1.093 -0.492 0.377 RESID 20 (A): -1.429 0.067 ----- 0.094 -0.958 0.404 RESID 21 (P): ----- -0.066 ----- 0.442 -0.387 ----- RESID 22 (A): -1.468 -0.055 ----- -0.343 0.357 0.125 RESID 23 (D): -1.995 -0.123 ----- 0.639 -0.027 -0.345 RESID 24 (V): 0.278 -0.279 ----- 1.107 -1.351 -0.396 RESID 25 (D): 1.340 -0.027 ----- 0.113 ----- -0.323 RESID 26 (V): 1.490 0.272 ----- 1.223 -0.201 0.615 RESID 27 (D): -1.442 0.520 ----- -0.422 2.042 0.635 RESID 28 (L): 2.703 -0.412 ----- 1.246 -0.073 -0.106 RESID 29 (D): 0.246 0.105 ----- ----- ----- 0.149 RESID 30 (L): 5.231 -0.188 ----- -0.619 0.657 1.061 RESID 31 (V): -1.043 0.689 ----- -2.479 0.822 0.253 RESID 32 (D): 4.819 0.013 ----- 0.182 0.781 1.200 RESID 33 (N): -6.370 0.175 ----- 1.143 1.286 -0.668 RESID 34 (G): -2.694 ----- ----- -0.411 ----- -0.989 RESID 35 (V): -2.523 0.234 ----- 0.423 0.481 0.515 RESID 36 (I): -3.252 -0.105 ----- -3.236 1.450 -1.121 RESID 37 (D): 7.642 0.863 ----- -4.866 1.197 -0.181 RESID 38 (S): -0.892 -0.576 ----- 1.765 ----- ----- RESID 39 (L): -1.081 0.099 ----- -0.723 -0.796 0.036 RESID 40 (G): 5.414 ----- ----- 1.025 ----- 1.111 RESID 41 (L): -1.454 -0.265 ----- 0.276 -0.409 -0.062 RESID 42 (L): -2.402 0.113 ----- -0.084 -0.503 -0.434 RESID 43 (K): 0.003 0.188 ----- -0.097 0.153 0.272 RESID 44 (V): 0.233 -0.214 ----- 0.421 0.059 -0.491 RESID 45 (I): -1.776 -0.387 ----- 1.557 1.101 -0.409 RESID 46 (A): -1.667 0.055 ----- -0.136 -0.083 -0.053 RESID 47 (W): 0.015 -0.221 ----- 1.181 -1.761 -0.159 RESID 48 (L): -2.653 0.876 ----- -0.268 0.522 -0.412 RESID 49 (E): 0.672 0.038 ----- 0.627 0.921 -0.442 RESID 50 (D): -0.506 -0.140 ----- 1.266 1.489 0.165 RESID 51 (R): -0.888 -0.079 ----- -1.805 -0.674 1.075 RESID 52 (F): -1.577 0.103 ----- -1.250 1.090 -0.318 RESID 53 (G): 0.364 ----- ----- 0.997 ----- -0.689 RESID 54 (I): -1.797 -0.187 ----- 0.086 0.724 -0.701 RESID 55 (A): -0.702 0.142 ----- -0.709 ----- 0.259 RESID 56 (A): 0.891 0.135 ----- 0.203 0.296 0.129 RESID 57 (D): 0.457 0.082 ----- 0.433 ----- 0.055 RESID 58 (D): 2.068 0.437 ----- -0.207 ----- -0.521 RESID 59 (V): -0.227 0.004 ----- 0.060 0.136 0.065 RESID 60 (E): -4.232 -0.333 ----- 0.812 -1.562 -0.056 RESID 61 (L): 0.515 -0.100 ----- 1.426 -0.545 -0.206 RESID 62 (S): 0.354 -0.051 ----- ----- -0.518 -0.337 RESID 63 (P): ----- -0.391 ----- -0.432 ----- ----- RESID 64 (E): -1.587 -0.293 ----- -0.439 -0.263 -0.734 RESID 65 (H): -4.884 0.018 ----- -0.964 -0.127 -0.397 RESID 66 (F): -0.312 0.243 ----- -2.706 0.835 -0.380 RESID 67 (R): -7.744 0.049 ----- 0.050 0.876 -0.936 RESID 68 (S): 1.224 0.261 ----- -1.096 1.636 0.847 RESID 69 (I): 4.992 -0.147 ----- 1.602 -0.545 0.847 RESID 70 (R): -1.335 0.034 ----- 0.768 0.781 0.821 RESID 71 (S): 2.833 0.210 ----- ----- 0.271 0.916 RESID 72 (I): 6.846 0.161 ----- 2.403 -0.355 1.587 RESID 73 (D): 0.870 -0.287 ----- 1.773 3.154 0.937 RESID 74 (A): -3.211 -0.039 ----- 0.068 -0.298 0.518 RESID 75 (F): 1.529 -0.096 ----- -0.611 -0.666 0.676 RESID 76 (V): 1.653 -0.592 ----- 0.116 0.055 0.197 RESID 77 (V): 2.211 -0.340 ----- 1.271 0.243 0.245 RESID 78 (G): 1.107 ----- ----- 0.302 ----- 0.226 RESID 79 (A): -1.041 -0.262 ----- 0.382 -1.073 0.469 RESID 80 (T): -7.703 0.107 ----- -0.364 -0.132 -0.717 RESID 81 (T): -0.940 -0.176 ----- 2.416 0.897 -0.598 RESID 82 (P): ----- 0.239 ----- -0.290 0.470 ----- RESID 83 (P): ----- 0.033 ----- -0.145 -0.142 ----- RESID 84 (V): -0.682 -0.095 ----- -0.590 0.949 -0.248 RESID 85 (E): -2.701 ----- ----- ----- ----- -0.175 RESID 86 (A): 2.114 ----- ----- -0.030 ----- -0.174 RESID 87 (K): -1.169 ----- ----- ----- 0.602 -0.157 RESID 88 (L): 6.070 -4.480 ----- ----- ----- 0.801 DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 82 Average Difference: 0.280 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.583 ppm Count: 80 Average Difference: 0.043 +/- 0.585 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 80 Average Difference: -0.101 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 72 Average Difference: -0.339 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 81 Average Difference: -0.083 +/- 0.644 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 123.771 123.771 124.094 -0.323 RESID 2 (Q): HA 4.130 4.130 3.929 0.201 RESID 2 (Q): CA 57.549 57.549 57.516 0.033 RESID 2 (Q): CB 30.162 30.162 29.136 1.026 RESID 2 (Q): H 9.634 9.634 8.645 0.989 RESID 3 (H): N 119.013 119.013 112.323 6.690 RESID 3 (H): HA 5.184 5.184 4.609 0.575 RESID 3 (H): CA 55.003 55.003 55.828 -0.825 RESID 3 (H): CB 31.088 31.088 30.973 0.115 RESID 3 (H): H 9.946 9.946 8.219 1.727 RESID 4 (A): N 122.550 122.550 123.690 -1.140 RESID 4 (A): HA 3.891 3.891 4.088 -0.197 RESID 4 (A): CA 56.560 56.560 55.375 1.185 RESID 4 (A): CB 18.792 18.792 18.622 0.170 RESID 4 (A): H 7.524 7.524 8.520 -0.996 RESID 5 (S): N 112.310 112.310 113.244 -0.934 RESID 5 (S): HA 4.295 4.295 4.146 0.149 RESID 5 (S): CA 62.089 62.089 61.404 0.685 RESID 5 (S): CB 62.421 62.421 62.611 -0.190 RESID 5 (S): H 8.772 8.772 8.326 0.446 RESID 6 (V): N 122.625 122.625 123.013 -0.388 RESID 6 (V): HA 4.111 4.111 3.802 0.309 RESID 6 (V): CA 65.708 65.708 65.969 -0.261 RESID 6 (V): CB 32.740 32.740 31.783 0.957 RESID 6 (V): H 7.657 7.657 7.315 0.342 RESID 7 (I): N 121.536 121.536 120.975 0.561 RESID 7 (I): HA 4.226 4.226 3.647 0.579 RESID 7 (I): CA 65.293 65.293 65.961 -0.668 RESID 7 (I): CB 38.631 38.631 37.428 1.203 RESID 7 (I): H 8.526 8.526 7.794 0.732 RESID 8 (A): N 121.229 121.229 121.472 -0.243 RESID 8 (A): HA 3.896 3.896 4.017 -0.121 RESID 8 (A): CA 56.242 56.242 55.529 0.713 RESID 8 (A): CB 18.731 18.731 18.022 0.709 RESID 8 (A): H 8.946 8.946 8.582 0.364 RESID 9 (Q): N 114.998 114.998 119.260 -4.262 RESID 9 (Q): HA 3.873 3.873 4.045 -0.172 RESID 9 (Q): CA 58.959 58.959 58.848 0.111 RESID 9 (Q): CB 27.813 27.813 28.846 -1.033 RESID 9 (Q): H 7.731 7.731 8.106 -0.375 RESID 10 (F): N 120.075 120.075 121.812 -1.737 RESID 10 (F): HA 4.078 4.078 4.215 -0.137 RESID 10 (F): CA 60.853 60.853 61.731 -0.878 RESID 10 (F): CB 38.823 38.823 39.373 -0.550 RESID 10 (F): H 7.299 7.299 8.892 -1.593 RESID 11 (V): N 117.458 117.458 119.235 -1.777 RESID 11 (V): HA 3.307 3.307 3.825 -0.518 RESID 11 (V): CA 66.444 66.444 65.722 0.722 RESID 11 (V): CB 31.688 31.688 32.298 -0.610 RESID 11 (V): H 8.363 8.363 8.520 -0.157 RESID 12 (V): N 117.722 117.722 119.423 -1.701 RESID 12 (V): HA 3.747 3.747 2.629 1.118 RESID 12 (V): CA 65.919 65.919 66.334 -0.415 RESID 12 (V): CB 31.267 31.267 31.258 0.010 RESID 12 (V): H 8.289 8.289 8.344 -0.055 RESID 13 (E): N 117.827 117.827 119.633 -1.806 RESID 13 (E): HA 3.742 3.742 3.765 -0.023 RESID 13 (E): CA 59.193 59.193 59.332 -0.139 RESID 13 (E): CB 29.494 29.494 29.141 0.353 RESID 13 (E): H 7.758 7.758 8.195 -0.437 RESID 14 (E): N 113.425 113.425 119.585 -6.160 RESID 14 (E): HA 3.772 3.772 4.093 -0.321 RESID 14 (E): CA 56.607 56.607 58.371 -1.764 RESID 14 (E): CB 29.499 29.499 30.263 -0.764 RESID 14 (E): H 7.604 7.604 7.644 -0.040 RESID 15 (F): N 114.097 114.097 114.504 -0.407 RESID 15 (F): HA 4.941 4.941 4.774 0.167 RESID 15 (F): CA 57.993 57.993 55.355 2.638 RESID 15 (F): CB 41.992 41.992 39.193 2.799 RESID 15 (F): H 7.916 7.916 7.402 0.514 RESID 16 (L): N 121.405 121.405 121.433 -0.028 RESID 16 (L): HA 4.967 4.967 4.404 0.563 RESID 16 (L): CA 52.317 52.317 52.967 -0.650 RESID 16 (L): CB 44.735 44.735 41.558 3.177 RESID 16 (L): H 8.046 8.046 7.329 0.717 RESID 17 (P): HA 4.374 4.374 4.461 -0.087 RESID 17 (P): CA 64.665 64.665 62.356 2.309 RESID 18 (D): N 116.413 116.413 118.333 -1.920 RESID 18 (D): HA 4.584 4.584 4.566 0.018 RESID 18 (D): CB 40.590 40.590 40.508 0.082 RESID 18 (D): H 8.415 8.415 8.446 -0.031 RESID 19 (V): N 122.077 122.077 119.046 3.031 RESID 19 (V): HA 4.113 4.113 4.080 0.033 RESID 19 (V): CA 61.347 61.347 60.723 0.624 RESID 19 (V): CB 33.387 33.387 34.037 -0.650 RESID 19 (V): H 7.771 7.771 7.340 0.431 RESID 20 (A): N 129.197 129.197 129.796 -0.599 RESID 20 (A): HA 4.588 4.588 4.497 0.091 RESID 20 (A): CA 50.228 50.228 50.261 -0.033 RESID 20 (A): CB 17.423 17.423 18.285 -0.862 RESID 20 (A): H 8.765 8.765 8.271 0.494 RESID 21 (P): HA 4.074 4.074 4.073 0.001 RESID 21 (P): CA 66.141 66.141 65.612 0.529 RESID 21 (P): CB 31.338 31.338 31.666 -0.328 RESID 22 (A): N 115.949 115.949 117.594 -1.645 RESID 22 (A): HA 4.117 4.117 4.168 -0.051 RESID 22 (A): CA 53.783 53.783 54.098 -0.315 RESID 22 (A): CB 18.752 18.752 18.442 0.310 RESID 22 (A): H 8.074 8.074 7.917 0.157 RESID 23 (D): N 115.451 115.451 117.024 -1.573 RESID 23 (D): HA 4.652 4.652 4.836 -0.184 RESID 23 (D): CA 54.444 54.444 54.028 0.416 RESID 23 (D): CB 41.140 41.140 41.605 -0.466 RESID 23 (D): H 8.023 8.023 8.342 -0.319 RESID 24 (V): N 121.382 121.382 120.723 0.659 RESID 24 (V): HA 3.828 3.828 4.088 -0.260 RESID 24 (V): CA 62.311 62.311 61.614 0.697 RESID 24 (V): CB 31.864 31.864 33.162 -1.298 RESID 24 (V): H 7.072 7.072 7.414 -0.342 RESID 25 (D): N 129.258 129.258 126.700 2.558 RESID 25 (D): HA 4.572 4.572 4.584 -0.012 RESID 25 (D): CA 54.470 54.470 53.973 0.497 RESID 25 (D): H 8.499 8.499 8.761 -0.262 RESID 26 (V): N 121.736 121.736 124.702 -2.966 RESID 26 (V): HA 4.108 4.108 3.911 0.197 RESID 26 (V): CA 64.476 64.476 63.614 0.862 RESID 26 (V): CB 31.217 31.217 31.829 -0.612 RESID 26 (V): H 8.566 8.566 8.124 0.442 RESID 27 (D): N 116.233 116.233 118.878 -2.645 RESID 27 (D): HA 5.154 5.154 4.712 0.442 RESID 27 (D): CA 54.123 54.123 54.138 -0.015 RESID 27 (D): CB 42.592 42.592 40.709 1.883 RESID 27 (D): H 8.638 8.638 7.890 0.748 RESID 28 (L): N 125.046 125.046 122.906 2.140 RESID 28 (L): HA 4.026 4.026 4.424 -0.398 RESID 28 (L): CA 55.867 55.867 54.512 1.355 RESID 28 (L): CB 43.408 43.408 43.708 -0.300 RESID 28 (L): H 7.389 7.389 7.571 -0.182 RESID 29 (D): N 125.807 125.807 125.050 0.757 RESID 29 (D): HA 4.831 4.831 4.704 0.127 RESID 29 (D): H 8.731 8.731 8.517 0.214 RESID 30 (L): N 130.007 130.007 123.478 6.529 RESID 30 (L): HA 3.898 3.898 4.060 -0.162 RESID 30 (L): CA 56.419 56.419 56.964 -0.545 RESID 30 (L): CB 42.123 42.123 41.347 0.776 RESID 30 (L): H 9.744 9.744 8.570 1.174 RESID 31 (V): N 121.093 121.093 122.109 -1.016 RESID 31 (V): HA 4.226 4.226 3.511 0.715 RESID 31 (V): CA 64.391 64.391 66.594 -2.203 RESID 31 (V): CB 32.181 32.181 31.433 0.748 RESID 31 (V): H 8.166 8.166 7.900 0.266 RESID 32 (D): N 124.657 124.657 119.419 5.238 RESID 32 (D): HA 4.364 4.364 4.357 0.007 RESID 32 (D): CA 57.119 57.119 56.924 0.195 RESID 32 (D): CB 40.760 40.760 39.992 0.768 RESID 32 (D): H 9.365 9.365 8.033 1.332 RESID 33 (N): N 111.260 111.260 117.724 -6.464 RESID 33 (N): HA 4.740 4.740 4.490 0.250 RESID 33 (N): CA 53.812 53.812 52.778 1.034 RESID 33 (N): CB 39.106 39.106 37.559 1.547 RESID 33 (N): H 7.423 7.423 7.950 -0.527 RESID 34 (G): N 106.935 106.935 109.685 -2.750 RESID 34 (G): CA 46.624 46.624 47.144 -0.520 RESID 34 (G): H 7.648 7.648 8.593 -0.945 RESID 35 (V): N 120.307 120.307 121.559 -1.252 RESID 35 (V): HA 3.780 3.780 3.624 0.156 RESID 35 (V): CA 65.025 65.025 64.917 0.108 RESID 35 (V): CB 31.789 31.789 31.442 0.347 RESID 35 (V): H 7.838 7.838 7.397 0.441 RESID 36 (I): N 116.154 116.154 119.252 -3.098 RESID 36 (I): HA 3.759 3.759 3.792 -0.033 RESID 36 (I): CA 60.576 60.576 63.430 -2.854 RESID 36 (I): CB 39.225 39.225 37.502 1.723 RESID 36 (I): H 7.337 7.337 8.638 -1.301 RESID 37 (D): N 126.730 126.730 120.461 6.269 RESID 37 (D): HA 4.729 4.729 3.940 0.789 RESID 37 (D): CA 51.637 51.637 56.655 -5.018 RESID 37 (D): CB 41.251 41.251 40.120 1.131 RESID 37 (D): H 7.921 7.921 7.993 -0.072 RESID 38 (S): N 113.176 113.176 114.308 -1.132 RESID 38 (S): HA 4.122 4.122 4.525 -0.403 RESID 38 (S): CA 61.062 61.062 59.591 1.471 RESID 39 (L): N 122.521 122.521 123.866 -1.345 RESID 39 (L): HA 4.273 4.273 4.149 0.124 RESID 39 (L): CA 57.370 57.370 58.018 -0.648 RESID 39 (L): CB 41.259 41.259 41.986 -0.727 RESID 39 (L): H 7.675 7.675 7.632 0.043 RESID 40 (G): N 111.971 111.971 106.567 5.404 RESID 40 (G): CA 48.120 48.120 46.944 1.176 RESID 40 (G): H 8.776 8.776 7.586 1.190 RESID 41 (L): N 122.579 122.579 123.803 -1.224 RESID 41 (L): HA 3.845 3.845 4.096 -0.251 RESID 41 (L): CA 58.265 58.265 57.969 0.296 RESID 41 (L): CB 41.579 41.579 42.087 -0.508 RESID 41 (L): H 8.551 8.551 8.692 -0.141 RESID 42 (L): N 116.126 116.126 119.467 -3.341 RESID 42 (L): HA 4.009 4.009 3.946 0.063 RESID 42 (L): CA 58.101 58.101 58.502 -0.401 RESID 42 (L): CB 40.947 40.947 41.744 -0.797 RESID 42 (L): H 7.213 7.213 7.835 -0.622 RESID 43 (K): N 119.793 119.793 119.340 0.453 RESID 43 (K): HA 4.282 4.282 4.068 0.214 RESID 43 (K): CA 59.570 59.570 60.037 -0.467 RESID 43 (K): CB 32.537 32.537 32.464 0.073 RESID 43 (K): H 7.664 7.664 7.449 0.215 RESID 44 (V): N 121.147 121.147 121.307 -0.160 RESID 44 (V): HA 3.937 3.937 3.998 -0.061 RESID 44 (V): CA 66.818 66.818 67.166 -0.348 RESID 44 (V): CB 31.559 31.559 31.998 -0.439 RESID 44 (V): H 8.278 8.278 8.591 -0.313 RESID 45 (I): N 119.222 119.222 120.522 -1.300 RESID 45 (I): HA 3.405 3.405 3.808 -0.403 RESID 45 (I): CA 66.061 66.061 64.218 1.843 RESID 45 (I): CB 38.239 38.239 37.178 1.061 RESID 45 (I): H 8.127 8.127 8.673 -0.546 RESID 46 (A): N 121.011 121.011 123.264 -2.253 RESID 46 (A): HA 4.232 4.232 4.202 0.030 RESID 46 (A): CA 54.960 54.960 55.023 -0.063 RESID 46 (A): CB 18.340 18.340 18.645 -0.305 RESID 46 (A): H 7.811 7.811 8.013 -0.202 RESID 47 (W): N 121.158 121.158 121.044 0.114 RESID 47 (W): HA 4.235 4.235 4.440 -0.205 RESID 47 (W): CA 61.834 61.834 60.425 1.409 RESID 47 (W): CB 28.220 28.220 29.956 -1.736 RESID 47 (W): H 8.094 8.094 8.473 -0.379 RESID 48 (L): N 118.890 118.890 121.993 -3.103 RESID 48 (L): HA 3.573 3.573 2.768 0.805 RESID 48 (L): CA 58.192 58.192 58.614 -0.422 RESID 48 (L): CB 42.254 42.254 41.703 0.551 RESID 48 (L): H 8.704 8.704 9.170 -0.466 RESID 49 (E): N 118.917 118.917 119.430 -0.513 RESID 49 (E): HA 4.046 4.046 4.113 -0.067 RESID 49 (E): CA 59.708 59.708 59.419 0.289 RESID 49 (E): CB 29.616 29.616 29.185 0.431 RESID 49 (E): H 7.808 7.808 8.110 -0.302 RESID 50 (D): N 119.614 119.614 119.624 -0.010 RESID 50 (D): HA 4.240 4.240 4.394 -0.154 RESID 50 (D): CA 57.009 57.009 56.204 0.805 RESID 50 (D): CB 42.377 42.377 40.856 1.521 RESID 50 (D): H 7.677 7.677 7.450 0.227 RESID 51 (R): N 116.918 116.918 118.212 -1.294 RESID 51 (R): HA 3.725 3.725 3.845 -0.120 RESID 51 (R): CA 56.288 56.288 58.435 -2.147 RESID 51 (R): CB 29.284 29.284 30.116 -0.832 RESID 51 (R): H 8.876 8.876 7.751 1.125 RESID 52 (F): N 112.278 112.278 114.101 -1.823 RESID 52 (F): HA 4.657 4.657 4.528 0.129 RESID 52 (F): CA 57.050 57.050 57.975 -0.925 RESID 52 (F): CB 40.752 40.752 39.623 1.129 RESID 52 (F): H 7.330 7.330 7.783 -0.453 RESID 53 (G): N 109.717 109.717 109.466 0.251 RESID 53 (G): CA 46.646 46.646 45.559 1.087 RESID 53 (G): H 7.411 7.411 8.169 -0.758 RESID 54 (I): N 119.148 119.148 120.990 -1.842 RESID 54 (I): HA 3.943 3.943 4.181 -0.238 RESID 54 (I): CA 60.600 60.600 60.041 0.559 RESID 54 (I): CB 39.509 39.509 39.436 0.073 RESID 54 (I): H 6.901 6.901 7.415 -0.514 RESID 55 (A): N 129.774 129.774 130.012 -0.238 RESID 55 (A): HA 4.402 4.402 4.220 0.182 RESID 55 (A): CA 51.648 51.648 52.605 -0.957 RESID 55 (A): H 8.538 8.538 8.362 0.176 RESID 56 (A): N 126.034 126.034 123.404 2.630 RESID 56 (A): HA 4.273 4.273 4.125 0.148 RESID 56 (A): CA 53.612 53.612 53.524 0.088 RESID 56 (A): CB 19.122 19.122 18.886 0.236 RESID 56 (A): H 8.620 8.620 8.353 0.267 RESID 57 (D): N 115.649 115.649 115.950 -0.301 RESID 57 (D): HA 4.476 4.476 4.437 0.039 RESID 57 (D): CA 55.170 55.170 54.583 0.587 RESID 57 (D): H 8.321 8.321 8.332 -0.011 RESID 58 (D): N 118.298 118.298 118.829 -0.531 RESID 58 (D): HA 4.668 4.668 4.569 0.099 RESID 58 (D): CA 54.802 54.802 54.158 0.644 RESID 58 (D): H 7.971 7.971 8.281 -0.310 RESID 59 (V): N 118.443 118.443 123.565 -5.122 RESID 59 (V): HA 4.209 4.209 4.223 -0.014 RESID 59 (V): CA 62.070 62.070 62.821 -0.751 RESID 59 (V): CB 33.330 33.330 33.330 0.000 RESID 59 (V): H 7.700 7.700 8.373 -0.673 RESID 60 (E): N 122.777 122.777 120.622 2.155 RESID 60 (E): HA 4.283 4.283 4.423 -0.140 RESID 60 (E): CA 56.318 56.318 56.610 -0.292 RESID 60 (E): CB 29.877 29.877 30.481 -0.604 RESID 60 (E): H 8.416 8.416 7.996 0.420 RESID 61 (L): N 124.910 124.910 123.813 1.097 RESID 61 (L): HA 4.357 4.357 4.665 -0.308 RESID 61 (L): CA 55.162 55.162 54.835 0.327 RESID 61 (L): CB 41.845 41.845 43.118 -1.273 RESID 61 (L): H 8.249 8.249 8.486 -0.237 RESID 62 (S): N 118.228 118.228 117.268 0.960 RESID 62 (S): HA 4.816 4.816 5.004 -0.188 RESID 62 (S): CB 63.963 63.963 64.973 -1.010 RESID 62 (S): H 8.025 8.025 8.271 -0.246 RESID 63 (P): HA 4.254 4.254 4.638 -0.384 RESID 63 (P): CA 64.894 64.894 65.036 -0.142 RESID 64 (E): N 116.457 116.457 118.481 -2.024 RESID 64 (E): HA 3.867 3.867 4.139 -0.272 RESID 64 (E): CA 58.746 58.746 59.351 -0.605 RESID 64 (E): CB 28.707 28.707 29.010 -0.303 RESID 64 (E): H 8.310 8.310 8.993 -0.683 RESID 65 (H): N 114.998 114.998 119.751 -4.753 RESID 65 (H): HA 4.297 4.297 4.196 0.101 RESID 65 (H): CA 57.365 57.365 58.327 -0.962 RESID 65 (H): CB 29.607 29.607 29.529 0.078 RESID 65 (H): H 7.324 7.324 7.850 -0.526 RESID 66 (F): N 115.965 115.965 115.654 0.311 RESID 66 (F): HA 4.782 4.782 4.504 0.278 RESID 66 (F): CA 55.666 55.666 58.242 -2.576 RESID 66 (F): CB 38.984 38.984 38.361 0.623 RESID 66 (F): H 7.245 7.245 7.697 -0.452 RESID 67 (R): N 112.179 112.179 120.602 -8.423 RESID 67 (R): HA 4.084 4.084 4.033 0.051 RESID 67 (R): CA 58.291 58.291 58.378 -0.087 RESID 67 (R): CB 31.637 31.637 30.705 0.932 RESID 67 (R): H 6.632 6.632 7.531 -0.899 RESID 68 (S): N 109.181 109.181 108.650 0.531 RESID 68 (S): HA 4.985 4.985 4.681 0.304 RESID 68 (S): CA 55.664 55.664 56.673 -1.009 RESID 68 (S): CB 67.608 67.608 65.792 1.816 RESID 68 (S): H 8.139 8.139 7.362 0.777 RESID 69 (I): N 122.526 122.526 123.833 -1.307 RESID 69 (I): HA 3.682 3.682 3.744 -0.062 RESID 69 (I): CA 66.738 66.738 64.952 1.786 RESID 69 (I): CB 36.988 36.988 37.838 -0.850 RESID 69 (I): H 9.770 9.770 8.870 0.900 RESID 70 (R): N 118.671 118.671 120.428 -1.757 RESID 70 (R): HA 3.968 3.968 3.911 0.057 RESID 70 (R): CA 60.329 60.329 59.928 0.401 RESID 70 (R): CB 30.300 30.300 29.744 0.556 RESID 70 (R): H 8.860 8.860 8.508 0.352 RESID 71 (S): N 117.722 117.722 115.586 2.136 RESID 71 (S): HA 4.346 4.346 4.142 0.204 RESID 71 (S): CB 62.962 62.962 62.825 0.137 RESID 71 (S): H 8.534 8.534 7.625 0.909 RESID 72 (I): N 127.380 127.380 121.767 5.613 RESID 72 (I): HA 3.925 3.925 3.619 0.306 RESID 72 (I): CA 66.745 66.745 64.967 1.778 RESID 72 (I): CB 37.361 37.361 37.588 -0.227 RESID 72 (I): H 8.789 8.789 7.033 1.756 RESID 73 (D): N 121.443 121.443 120.979 0.464 RESID 73 (D): HA 4.012 4.012 4.261 -0.249 RESID 73 (D): CA 59.100 59.100 57.399 1.701 RESID 73 (D): CB 43.680 43.680 40.616 3.064 RESID 73 (D): H 8.699 8.699 8.153 0.546 RESID 74 (A): N 118.799 118.799 121.827 -3.028 RESID 74 (A): HA 4.039 4.039 3.985 0.054 RESID 74 (A): CA 55.235 55.235 55.356 -0.121 RESID 74 (A): CB 17.949 17.949 18.433 -0.484 RESID 74 (A): H 8.042 8.042 7.928 0.114 RESID 75 (F): N 121.125 121.125 119.796 1.329 RESID 75 (F): HA 4.045 4.045 4.140 -0.095 RESID 75 (F): CA 60.951 60.951 61.661 -0.710 RESID 75 (F): CB 38.871 38.871 39.495 -0.624 RESID 75 (F): H 8.369 8.369 7.626 0.743 RESID 76 (V): N 120.715 120.715 118.982 1.733 RESID 76 (V): HA 2.950 2.950 3.589 -0.639 RESID 76 (V): CA 66.829 66.829 67.083 -0.254 RESID 76 (V): CB 31.227 31.227 31.399 -0.172 RESID 76 (V): H 8.555 8.555 8.220 0.335 RESID 77 (V): N 121.286 121.286 119.188 2.098 RESID 77 (V): HA 3.493 3.493 3.645 -0.152 RESID 77 (V): CA 66.778 66.778 66.231 0.547 RESID 77 (V): CB 31.866 31.866 31.072 0.794 RESID 77 (V): H 8.770 8.770 8.552 0.218 RESID 78 (G): N 106.349 106.349 105.620 0.729 RESID 78 (G): CA 46.632 46.632 46.511 0.121 RESID 78 (G): H 7.976 7.976 8.210 -0.234 RESID 79 (A): N 120.998 120.998 121.638 -0.640 RESID 79 (A): HA 4.207 4.207 4.404 -0.197 RESID 79 (A): CA 52.796 52.796 52.476 0.320 RESID 79 (A): CB 19.266 19.266 20.696 -1.430 RESID 79 (A): H 7.647 7.647 7.241 0.406 RESID 80 (T): N 107.402 107.402 111.737 -4.335 RESID 80 (T): HA 4.454 4.454 4.361 0.093 RESID 80 (T): CA 61.337 61.337 61.769 -0.432 RESID 80 (T): CB 70.703 70.703 69.374 1.329 RESID 80 (T): H 7.469 7.469 8.184 -0.715 RESID 81 (T): N 119.746 119.746 117.483 2.263 RESID 81 (T): HA 4.668 4.668 4.628 0.040 RESID 81 (T): CA 60.448 60.448 58.952 1.496 RESID 81 (T): CB 70.062 70.062 69.274 0.788 RESID 81 (T): H 7.684 7.684 7.880 -0.196 RESID 82 (P): HA 4.699 4.699 4.827 -0.128 RESID 82 (P): CA 61.610 61.610 60.693 0.917 RESID 82 (P): CB 31.004 31.004 32.199 -1.195 RESID 83 (P): HA 4.473 4.473 4.495 -0.022 RESID 83 (P): CA 62.811 62.811 62.419 0.392 RESID 83 (P): CB 32.081 32.081 32.910 -0.829 RESID 84 (V): N 120.611 120.611 121.932 -1.321 RESID 84 (V): HA 4.047 4.047 4.338 -0.291 RESID 84 (V): CA 62.313 62.313 60.387 1.926 RESID 84 (V): CB 32.872 32.872 34.797 -1.925 RESID 84 (V): H 8.240 8.240 8.199 0.041 RESID 85 (E): N 125.076 125.076 125.237 -0.161 RESID 85 (E): H 8.434 8.434 8.727 -0.293 RESID 86 (A): N 126.280 126.280 117.873 8.407 RESID 86 (A): CA 52.288 52.288 50.748 1.540 RESID 86 (A): H 8.340 8.340 7.208 1.132 RESID 87 (K): N 121.709 121.709 120.195 1.514 RESID 87 (K): CB 33.204 33.204 32.341 0.863 RESID 87 (K): H 8.334 8.334 9.257 -0.923 RESID 88 (L): N 125.379 125.379 120.009 5.370 RESID 88 (L): HA 0.000 0.000 4.257 -4.257 RESID 88 (L): H 8.435 8.435 7.738 0.697 N HA C CA CB H RESID 3 (H): 6.690 0.575 ----- -0.825 0.115 1.727 RESID 4 (A): -1.140 -0.197 ----- 1.185 0.170 -0.996 RESID 5 (S): -0.934 0.149 ----- 0.685 -0.190 0.446 RESID 6 (V): -0.388 0.309 ----- -0.261 0.957 0.342 RESID 7 (I): 0.561 0.579 ----- -0.668 1.203 0.732 RESID 8 (A): -0.243 -0.121 ----- 0.713 0.709 0.364 RESID 9 (Q): -4.262 -0.172 ----- 0.111 -1.033 -0.375 RESID 10 (F): -1.737 -0.137 ----- -0.878 -0.550 -1.593 RESID 11 (V): -1.777 -0.518 ----- 0.722 -0.610 -0.157 RESID 12 (V): -1.701 1.118 ----- -0.415 0.010 -0.055 RESID 13 (E): -1.806 -0.023 ----- -0.139 0.353 -0.437 RESID 14 (E): -6.160 -0.321 ----- -1.764 -0.764 -0.040 RESID 15 (F): -0.407 0.167 ----- 2.638 2.799 0.514 RESID 16 (L): -0.028 0.563 ----- -0.650 3.177 0.717 RESID 17 (P): ----- -0.087 ----- 2.309 ----- ----- RESID 18 (D): -1.920 0.018 ----- ----- 0.082 -0.031 RESID 19 (V): 3.031 0.033 ----- 0.624 -0.650 0.431 RESID 20 (A): -0.599 0.091 ----- -0.033 -0.862 0.494 RESID 21 (P): ----- 0.001 ----- 0.529 -0.328 ----- RESID 22 (A): -1.645 -0.051 ----- -0.315 0.310 0.157 RESID 23 (D): -1.573 -0.184 ----- 0.416 -0.466 -0.319 RESID 24 (V): 0.659 -0.260 ----- 0.697 -1.298 -0.342 RESID 25 (D): 2.558 -0.012 ----- 0.497 ----- -0.262 RESID 26 (V): -2.966 0.197 ----- 0.862 -0.612 0.442 RESID 27 (D): -2.645 0.442 ----- -0.015 1.883 0.748 RESID 28 (L): 2.140 -0.398 ----- 1.355 -0.300 -0.182 RESID 29 (D): 0.757 0.127 ----- ----- ----- 0.214 RESID 30 (L): 6.529 -0.162 ----- -0.545 0.776 1.174 RESID 31 (V): -1.016 0.715 ----- -2.203 0.748 0.266 RESID 32 (D): 5.238 0.007 ----- 0.195 0.768 1.332 RESID 33 (N): -6.464 0.250 ----- 1.034 1.547 -0.527 RESID 34 (G): -2.750 ----- ----- -0.520 ----- -0.945 RESID 35 (V): -1.252 0.156 ----- 0.108 0.347 0.441 RESID 36 (I): -3.098 -0.033 ----- -2.854 1.723 -1.301 RESID 37 (D): 6.269 0.789 ----- -5.018 1.131 -0.072 RESID 38 (S): -1.132 -0.403 ----- 1.471 ----- ----- RESID 39 (L): -1.345 0.124 ----- -0.648 -0.727 0.043 RESID 40 (G): 5.404 ----- ----- 1.176 ----- 1.190 RESID 41 (L): -1.224 -0.251 ----- 0.296 -0.508 -0.141 RESID 42 (L): -3.341 0.063 ----- -0.401 -0.797 -0.622 RESID 43 (K): 0.453 0.214 ----- -0.467 0.073 0.215 RESID 44 (V): -0.160 -0.061 ----- -0.348 -0.439 -0.313 RESID 45 (I): -1.300 -0.403 ----- 1.843 1.061 -0.546 RESID 46 (A): -2.253 0.030 ----- -0.063 -0.305 -0.202 RESID 47 (W): 0.114 -0.205 ----- 1.409 -1.736 -0.379 RESID 48 (L): -3.103 0.805 ----- -0.422 0.551 -0.466 RESID 49 (E): -0.513 -0.067 ----- 0.289 0.431 -0.302 RESID 50 (D): -0.010 -0.154 ----- 0.805 1.521 0.227 RESID 51 (R): -1.294 -0.120 ----- -2.147 -0.832 1.125 RESID 52 (F): -1.823 0.129 ----- -0.925 1.129 -0.453 RESID 53 (G): 0.251 ----- ----- 1.087 ----- -0.758 RESID 54 (I): -1.842 -0.238 ----- 0.559 0.073 -0.514 RESID 55 (A): -0.238 0.182 ----- -0.957 ----- 0.176 RESID 56 (A): 2.630 0.148 ----- 0.088 0.236 0.267 RESID 57 (D): -0.301 0.039 ----- 0.587 ----- -0.011 RESID 58 (D): -0.531 0.099 ----- 0.644 ----- -0.310 RESID 59 (V): -5.122 -0.014 ----- -0.751 0.000 -0.673 RESID 60 (E): 2.155 -0.140 ----- -0.292 -0.604 0.420 RESID 61 (L): 1.097 -0.308 ----- 0.327 -1.273 -0.237 RESID 62 (S): 0.960 -0.188 ----- ----- -1.010 -0.246 RESID 63 (P): ----- -0.384 ----- -0.142 ----- ----- RESID 64 (E): -2.024 -0.272 ----- -0.605 -0.303 -0.683 RESID 65 (H): -4.753 0.101 ----- -0.962 0.078 -0.526 RESID 66 (F): 0.311 0.278 ----- -2.576 0.623 -0.452 RESID 67 (R): -8.423 0.051 ----- -0.087 0.932 -0.899 RESID 68 (S): 0.531 0.304 ----- -1.009 1.816 0.777 RESID 69 (I): -1.307 -0.062 ----- 1.786 -0.850 0.900 RESID 70 (R): -1.757 0.057 ----- 0.401 0.556 0.352 RESID 71 (S): 2.136 0.204 ----- ----- 0.137 0.909 RESID 72 (I): 5.613 0.306 ----- 1.778 -0.227 1.756 RESID 73 (D): 0.464 -0.249 ----- 1.701 3.064 0.546 RESID 74 (A): -3.028 0.054 ----- -0.121 -0.484 0.114 RESID 75 (F): 1.329 -0.095 ----- -0.710 -0.624 0.743 RESID 76 (V): 1.733 -0.639 ----- -0.254 -0.172 0.335 RESID 77 (V): 2.098 -0.152 ----- 0.547 0.794 0.218 RESID 78 (G): 0.729 ----- ----- 0.121 ----- -0.234 RESID 79 (A): -0.640 -0.197 ----- 0.320 -1.430 0.406 RESID 80 (T): -4.335 0.093 ----- -0.432 1.329 -0.715 RESID 81 (T): 2.263 0.040 ----- 1.496 0.788 -0.196 RESID 82 (P): ----- -0.128 ----- 0.917 -1.195 ----- RESID 83 (P): ----- -0.022 ----- 0.392 -0.829 ----- RESID 84 (V): -1.321 -0.291 ----- 1.926 -1.925 0.041 RESID 85 (E): -0.161 ----- ----- ----- ----- -0.293 RESID 86 (A): 8.407 ----- ----- 1.540 ----- 1.132 RESID 87 (K): 1.514 ----- ----- ----- 0.863 -0.923 RESID 88 (L): 5.370 -4.257 ----- ----- ----- 0.697 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 82 Average Difference: 0.245 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.564 ppm Count: 80 Average Difference: 0.027 +/- 0.567 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 80 Average Difference: -0.085 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 72 Average Difference: -0.166 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 81 Average Difference: -0.066 +/- 0.660 ppm