For BMRB entry 19201: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.479 -0.048 RESID 2 (P): C 176.542 176.542 175.731 0.811 RESID 2 (P): CA 62.968 62.968 63.028 -0.060 RESID 2 (P): CB 32.299 32.299 32.107 0.192 RESID 3 (H): N 119.528 119.528 117.109 2.419 RESID 3 (H): HA 4.643 4.643 4.233 0.410 RESID 3 (H): C 174.598 174.598 173.698 0.900 RESID 3 (H): CA 55.726 55.726 56.096 -0.370 RESID 3 (H): CB 29.495 29.495 29.540 -0.045 RESID 3 (H): H 8.651 8.651 7.736 0.915 RESID 4 (M): N 122.541 122.541 122.234 0.307 RESID 4 (M): HA 4.474 4.474 4.184 0.290 RESID 4 (M): C 175.419 175.419 174.208 1.211 RESID 4 (M): CA 55.207 55.207 55.419 -0.212 RESID 4 (M): CB 33.158 33.158 32.727 0.431 RESID 4 (M): H 8.403 8.403 8.302 0.101 RESID 5 (D): N 122.333 122.333 127.818 -5.485 RESID 5 (D): HA 4.625 4.625 4.882 -0.257 RESID 5 (D): C 175.734 175.734 175.133 0.601 RESID 5 (D): CA 54.259 54.259 55.669 -1.410 RESID 5 (D): CB 41.323 41.323 40.434 0.888 RESID 5 (D): H 8.513 8.513 8.668 -0.155 RESID 6 (V): N 118.762 118.762 118.345 0.417 RESID 6 (V): HA 4.145 4.145 4.559 -0.414 RESID 6 (V): C 175.686 175.686 175.813 -0.127 RESID 6 (V): CA 61.855 61.855 61.550 0.305 RESID 6 (V): CB 32.997 32.997 32.558 0.439 RESID 6 (V): H 8.011 8.011 8.153 -0.142 RESID 7 (H): N 121.430 121.430 118.927 2.503 RESID 7 (H): HA 4.499 4.499 4.721 -0.222 RESID 7 (H): C 174.456 174.456 174.522 -0.066 RESID 7 (H): CA 56.097 56.097 55.520 0.577 RESID 7 (H): CB 30.624 30.624 30.078 0.546 RESID 7 (H): H 8.323 8.323 8.009 0.314 RESID 8 (K): N 122.591 122.591 121.560 1.031 RESID 8 (K): HA 4.321 4.321 4.660 -0.339 RESID 8 (K): C 174.443 174.443 174.898 -0.455 RESID 8 (K): CA 55.896 55.896 54.727 1.169 RESID 8 (K): CB 33.984 33.984 32.371 1.613 RESID 8 (K): H 8.515 8.515 7.940 0.575 RESID 9 (K): N 124.787 124.787 123.136 1.651 RESID 9 (K): HA 5.178 5.178 5.512 -0.334 RESID 9 (K): C 176.374 176.374 176.836 -0.462 RESID 9 (K): CA 54.570 54.570 54.663 -0.093 RESID 9 (K): CB 35.487 35.487 33.702 1.785 RESID 9 (K): H 8.383 8.383 8.487 -0.104 RESID 10 (C): N 129.698 129.698 126.064 3.634 RESID 10 (C): HA 4.816 4.816 4.546 0.270 RESID 10 (C): CA 57.960 57.960 57.194 0.766 RESID 10 (C): CB 30.731 30.731 26.968 3.764 RESID 10 (C): H 8.999 8.999 8.880 0.119 RESID 11 (P): HA 4.582 4.582 4.409 0.173 RESID 11 (P): C 177.219 177.219 176.475 0.744 RESID 11 (P): CA 64.201 64.201 65.266 -1.065 RESID 11 (P): CB 32.321 32.321 31.580 0.741 RESID 12 (L): N 121.846 121.846 117.236 4.610 RESID 12 (L): HA 4.406 4.406 4.463 -0.057 RESID 12 (L): C 176.492 176.492 177.757 -1.265 RESID 12 (L): CA 55.144 55.144 55.561 -0.417 RESID 12 (L): CB 43.242 43.242 42.538 0.705 RESID 12 (L): H 9.347 9.347 8.122 1.225 RESID 13 (C): N 119.509 119.509 112.301 7.208 RESID 13 (C): HA 4.941 4.941 4.680 0.261 RESID 13 (C): C 173.792 173.792 175.009 -1.217 RESID 13 (C): CA 58.541 58.541 58.128 0.413 RESID 13 (C): CB 30.889 30.889 30.625 0.264 RESID 13 (C): H 7.879 7.879 8.001 -0.121 RESID 14 (E): N 114.443 114.443 119.850 -5.407 RESID 14 (E): HA 4.164 4.164 4.027 0.137 RESID 14 (E): C 175.831 175.831 174.633 1.198 RESID 14 (E): CA 57.399 57.399 57.118 0.281 RESID 14 (E): CB 28.737 28.737 26.963 1.774 RESID 14 (E): H 8.112 8.112 8.617 -0.505 RESID 15 (L): N 124.338 124.338 121.268 3.070 RESID 15 (L): HA 3.868 3.868 4.634 -0.766 RESID 15 (L): C 174.900 174.900 175.166 -0.266 RESID 15 (L): CA 57.105 57.105 52.937 4.168 RESID 15 (L): CB 43.170 43.170 44.428 -1.258 RESID 15 (L): H 8.403 8.403 8.164 0.239 RESID 16 (M): N 121.138 121.138 125.031 -3.893 RESID 16 (M): HA 4.964 4.964 4.961 0.003 RESID 16 (M): C 175.457 175.457 175.977 -0.520 RESID 16 (M): CA 53.699 53.699 54.328 -0.629 RESID 16 (M): CB 34.779 34.779 32.974 1.805 RESID 16 (M): H 7.738 7.738 8.368 -0.630 RESID 17 (F): N 122.417 122.417 124.740 -2.323 RESID 17 (F): HA 4.534 4.534 5.013 -0.479 RESID 17 (F): CA 55.570 55.570 56.156 -0.586 RESID 17 (F): CB 39.801 39.801 39.786 0.014 RESID 17 (F): H 8.868 8.868 9.204 -0.336 RESID 18 (P): HA 4.557 4.557 5.364 -0.807 RESID 18 (P): CA 61.596 61.596 60.317 1.279 RESID 18 (P): CB 31.065 31.065 31.786 -0.721 RESID 19 (P): HA 4.221 4.221 4.569 -0.348 RESID 19 (P): C 176.899 176.899 175.744 1.155 RESID 19 (P): CA 64.173 64.173 63.828 0.345 RESID 19 (P): CB 31.830 31.830 30.233 1.597 RESID 20 (N): N 113.731 113.731 117.098 -3.367 RESID 20 (N): HA 4.561 4.561 4.719 -0.158 RESID 20 (N): C 174.737 174.737 175.260 -0.523 RESID 20 (N): CA 52.884 52.884 53.044 -0.160 RESID 20 (N): CB 37.271 37.271 39.965 -2.694 RESID 20 (N): H 8.330 8.330 8.643 -0.313 RESID 21 (Y): N 121.548 121.548 120.924 0.624 RESID 21 (Y): HA 4.204 4.204 4.666 -0.462 RESID 21 (Y): C 174.916 174.916 174.621 0.295 RESID 21 (Y): CA 58.941 58.941 56.945 1.996 RESID 21 (Y): CB 39.454 39.454 39.317 0.137 RESID 21 (Y): H 7.666 7.666 8.100 -0.434 RESID 22 (D): N 126.191 126.191 122.017 4.174 RESID 22 (D): HA 4.264 4.264 4.586 -0.322 RESID 22 (D): C 176.536 176.536 176.628 -0.092 RESID 22 (D): CA 54.927 54.927 52.363 2.564 RESID 22 (D): CB 42.327 42.327 43.310 -0.984 RESID 22 (D): H 7.832 7.832 8.440 -0.608 RESID 23 (Q): N 127.794 127.794 122.881 4.913 RESID 23 (Q): HA 3.990 3.990 4.099 -0.109 RESID 23 (Q): C 178.011 178.011 177.899 0.112 RESID 23 (Q): CA 58.955 58.955 59.299 -0.344 RESID 23 (Q): CB 27.982 27.982 28.745 -0.763 RESID 23 (Q): H 8.891 8.891 8.788 0.103 RESID 24 (S): N 115.542 115.542 113.852 1.690 RESID 24 (S): HA 4.298 4.298 4.306 -0.008 RESID 24 (S): C 177.419 177.419 176.212 1.207 RESID 24 (S): CA 61.975 61.975 61.367 0.608 RESID 24 (S): CB 61.975 61.975 62.992 -1.017 RESID 24 (S): H 8.479 8.479 8.537 -0.058 RESID 25 (K): N 123.099 123.099 122.645 0.454 RESID 25 (K): HA 4.179 4.179 4.451 -0.272 RESID 25 (K): C 180.064 180.064 178.883 1.181 RESID 25 (K): CA 58.305 58.305 58.558 -0.253 RESID 25 (K): CB 31.671 31.671 32.106 -0.435 RESID 25 (K): H 7.734 7.734 7.788 -0.054 RESID 26 (F): N 123.746 123.746 121.668 2.078 RESID 26 (F): HA 3.850 3.850 3.925 -0.075 RESID 26 (F): C 176.469 176.469 176.866 -0.397 RESID 26 (F): CA 61.759 61.759 61.102 0.657 RESID 26 (F): CB 39.163 39.163 39.155 0.008 RESID 26 (F): H 8.414 8.414 8.145 0.269 RESID 27 (E): N 118.957 118.957 118.804 0.153 RESID 27 (E): HA 3.741 3.741 3.779 -0.038 RESID 27 (E): C 178.777 178.777 178.716 0.061 RESID 27 (E): CA 59.617 59.617 59.552 0.065 RESID 27 (E): CB 28.682 28.682 29.482 -0.800 RESID 27 (E): H 8.497 8.497 8.257 0.240 RESID 28 (E): N 118.812 118.812 118.184 0.628 RESID 28 (E): HA 3.921 3.921 3.885 0.036 RESID 28 (E): C 179.241 179.241 177.888 1.353 RESID 28 (E): CA 59.245 59.245 59.053 0.192 RESID 28 (E): CB 29.759 29.759 29.071 0.688 RESID 28 (E): H 7.967 7.967 8.823 -0.856 RESID 29 (H): N 118.117 118.117 119.845 -1.728 RESID 29 (H): HA 4.143 4.143 4.267 -0.124 RESID 29 (H): C 178.484 178.484 176.956 1.528 RESID 29 (H): CA 60.355 60.355 58.135 2.220 RESID 29 (H): CB 27.061 27.061 30.408 -3.347 RESID 29 (H): H 7.791 7.791 7.400 0.391 RESID 30 (V): N 122.416 122.416 118.814 3.602 RESID 30 (V): HA 3.408 3.408 3.597 -0.189 RESID 30 (V): C 178.303 178.303 178.205 0.098 RESID 30 (V): CA 67.875 67.875 65.850 2.025 RESID 30 (V): CB 31.767 31.767 31.131 0.636 RESID 30 (V): H 8.202 8.202 7.526 0.676 RESID 31 (E): N 115.746 115.746 119.141 -3.395 RESID 31 (E): HA 3.725 3.725 2.098 1.627 RESID 31 (E): C 178.071 178.071 178.745 -0.674 RESID 31 (E): CA 58.027 58.027 58.237 -0.210 RESID 31 (E): CB 28.771 28.771 28.064 0.707 RESID 31 (E): H 7.969 7.969 8.378 -0.409 RESID 32 (S): N 115.845 115.845 115.367 0.478 RESID 32 (S): HA 4.223 4.223 4.230 -0.007 RESID 32 (S): C 174.855 174.855 175.016 -0.161 RESID 32 (S): CA 60.645 60.645 60.728 -0.083 RESID 32 (S): CB 62.815 62.815 63.080 -0.265 RESID 32 (S): H 7.584 7.584 7.344 0.240 RESID 33 (H): N 118.635 118.635 117.739 0.896 RESID 33 (H): HA 4.449 4.449 4.574 -0.125 RESID 33 (H): C 175.524 175.524 175.673 -0.149 RESID 33 (H): CA 57.026 57.026 57.364 -0.338 RESID 33 (H): CB 29.303 29.303 30.308 -1.005 RESID 33 (H): H 7.286 7.286 7.366 -0.080 RESID 34 (W): N 121.219 121.219 119.844 1.375 RESID 34 (W): HA 4.336 4.336 4.814 -0.478 RESID 34 (W): C 175.644 175.644 176.843 -1.199 RESID 34 (W): CA 58.324 58.324 55.070 3.254 RESID 34 (W): CB 29.262 29.262 28.513 0.749 RESID 34 (W): H 7.949 7.949 7.358 0.591 RESID 35 (K): N 122.872 122.872 123.954 -1.082 RESID 35 (K): HA 4.340 4.340 4.170 0.170 RESID 35 (K): C 175.286 175.286 175.703 -0.417 RESID 35 (K): CA 55.606 55.606 54.478 1.128 RESID 35 (K): CB 33.385 33.385 31.081 2.304 RESID 35 (K): H 8.581 8.581 8.717 -0.136 RESID 36 (V): N 122.386 122.386 124.985 -2.599 RESID 36 (V): HA 4.931 4.931 4.717 0.214 RESID 36 (V): C 176.320 176.320 176.042 0.278 RESID 36 (V): CA 60.355 60.355 60.318 0.037 RESID 36 (V): CB 34.607 34.607 33.609 0.998 RESID 36 (V): H 8.313 8.313 8.373 -0.060 RESID 37 (C): N 130.378 130.378 129.449 0.929 RESID 37 (C): HA 4.904 4.904 5.086 -0.182 RESID 37 (C): CA 57.460 57.460 55.573 1.887 RESID 37 (C): CB 30.638 30.638 27.686 2.951 RESID 37 (C): H 9.165 9.165 9.220 -0.055 RESID 38 (P): HA 4.583 4.583 4.425 0.158 RESID 38 (P): C 176.933 176.933 176.522 0.411 RESID 38 (P): CA 64.220 64.220 65.103 -0.883 RESID 38 (P): CB 32.315 32.315 31.822 0.493 RESID 39 (M): N 119.180 119.180 113.951 5.229 RESID 39 (M): HA 4.534 4.534 4.564 -0.030 RESID 39 (M): C 176.454 176.454 176.029 0.425 RESID 39 (M): CA 55.971 55.971 55.650 0.321 RESID 39 (M): CB 32.539 32.539 33.189 -0.650 RESID 39 (M): H 9.054 9.054 7.561 1.493 RESID 40 (C): N 118.414 118.414 117.336 1.078 RESID 40 (C): HA 5.023 5.023 4.658 0.365 RESID 40 (C): C 175.288 175.288 175.453 -0.165 RESID 40 (C): CA 58.570 58.570 58.675 -0.105 RESID 40 (C): CB 31.701 31.701 29.588 2.113 RESID 40 (C): H 8.096 8.096 7.959 0.137 RESID 41 (S): N 113.638 113.638 114.231 -0.593 RESID 41 (S): HA 4.291 4.291 4.223 0.068 RESID 41 (S): C 173.193 173.193 173.227 -0.034 RESID 41 (S): CA 60.401 60.401 60.013 0.388 RESID 41 (S): CB 62.177 62.177 61.454 0.723 RESID 41 (S): H 7.916 7.916 8.721 -0.805 RESID 42 (E): N 124.849 124.849 120.471 4.378 RESID 42 (E): HA 3.919 3.919 4.500 -0.581 RESID 42 (E): C 174.373 174.373 175.010 -0.637 RESID 42 (E): CA 58.350 58.350 55.087 3.263 RESID 42 (E): CB 29.652 29.652 31.433 -1.781 RESID 42 (E): H 8.483 8.483 7.850 0.633 RESID 43 (Q): N 122.061 122.061 122.971 -0.910 RESID 43 (Q): HA 5.042 5.042 4.720 0.322 RESID 43 (Q): C 175.251 175.251 175.156 0.095 RESID 43 (Q): CA 54.394 54.394 54.804 -0.410 RESID 43 (Q): CB 31.222 31.222 30.564 0.658 RESID 43 (Q): H 8.047 8.047 8.724 -0.677 RESID 44 (F): N 122.827 122.827 124.360 -1.533 RESID 44 (F): HA 4.678 4.678 4.647 0.031 RESID 44 (F): CA 54.994 54.994 55.701 -0.707 RESID 44 (F): CB 39.908 39.908 39.408 0.500 RESID 44 (F): H 9.312 9.312 8.949 0.363 RESID 45 (P): HA 3.531 3.531 4.311 -0.780 RESID 45 (P): CA 61.211 61.211 61.687 -0.476 RESID 45 (P): CB 30.889 30.889 31.310 -0.421 RESID 46 (P): HA 4.164 4.164 4.317 -0.153 RESID 46 (P): C 176.621 176.621 176.435 0.186 RESID 46 (P): CA 64.451 64.451 65.152 -0.701 RESID 46 (P): CB 31.890 31.890 31.861 0.029 RESID 47 (D): N 113.411 113.411 116.456 -3.045 RESID 47 (D): HA 4.476 4.476 4.595 -0.119 RESID 47 (D): C 175.831 175.831 175.638 0.193 RESID 47 (D): CA 52.883 52.883 54.168 -1.285 RESID 47 (D): CB 39.551 39.551 40.639 -1.088 RESID 47 (D): H 8.028 8.028 8.217 -0.189 RESID 48 (Y): N 122.527 122.527 120.948 1.579 RESID 48 (Y): HA 4.203 4.203 4.464 -0.261 RESID 48 (Y): C 175.189 175.189 174.731 0.458 RESID 48 (Y): CA 58.809 58.809 58.772 0.037 RESID 48 (Y): CB 39.307 39.307 39.814 -0.507 RESID 48 (Y): H 7.812 7.812 7.605 0.207 RESID 49 (D): N 125.426 125.426 124.938 0.488 RESID 49 (D): HA 4.309 4.309 4.628 -0.319 RESID 49 (D): C 176.996 176.996 177.040 -0.044 RESID 49 (D): CA 54.877 54.877 54.130 0.747 RESID 49 (D): CB 42.305 42.305 42.686 -0.381 RESID 49 (D): H 8.012 8.012 8.130 -0.118 RESID 50 (Q): N 126.958 126.958 126.399 0.559 RESID 50 (Q): HA 3.989 3.989 4.127 -0.138 RESID 50 (Q): C 177.779 177.779 177.897 -0.118 RESID 50 (Q): CA 58.918 58.918 59.555 -0.637 RESID 50 (Q): CB 28.258 28.258 29.065 -0.807 RESID 50 (Q): H 8.873 8.873 8.931 -0.058 RESID 51 (Q): N 117.767 117.767 118.628 -0.861 RESID 51 (Q): HA 4.153 4.153 4.335 -0.182 RESID 51 (Q): C 179.003 179.003 178.119 0.884 RESID 51 (Q): CA 59.130 59.130 59.068 0.062 RESID 51 (Q): CB 28.370 28.370 28.770 -0.400 RESID 51 (Q): H 8.425 8.425 8.826 -0.401 RESID 52 (V): N 122.144 122.144 119.089 3.055 RESID 52 (V): HA 3.563 3.563 3.749 -0.186 RESID 52 (V): C 179.252 179.252 178.203 1.049 RESID 52 (V): CA 66.530 66.530 65.767 0.763 RESID 52 (V): CB 31.615 31.615 30.884 0.731 RESID 52 (V): H 7.864 7.864 7.612 0.252 RESID 53 (F): N 122.104 122.104 122.290 -0.186 RESID 53 (F): HA 3.776 3.776 4.012 -0.236 RESID 53 (F): C 176.497 176.497 176.862 -0.365 RESID 53 (F): CA 61.517 61.517 61.197 0.320 RESID 53 (F): CB 39.103 39.103 38.978 0.124 RESID 53 (F): H 8.291 8.291 8.511 -0.221 RESID 54 (E): N 118.755 118.755 119.871 -1.116 RESID 54 (E): HA 3.690 3.690 3.647 0.043 RESID 54 (E): C 179.450 179.450 179.073 0.377 RESID 54 (E): CA 59.846 59.846 60.047 -0.201 RESID 54 (E): CB 28.961 28.961 29.249 -0.288 RESID 54 (E): H 8.613 8.613 8.816 -0.203 RESID 55 (R): N 119.023 119.023 118.036 0.987 RESID 55 (R): HA 4.007 4.007 4.012 -0.005 RESID 55 (R): C 178.908 178.908 178.865 0.043 RESID 55 (R): CA 59.150 59.150 59.420 -0.270 RESID 55 (R): CB 29.846 29.846 30.148 -0.302 RESID 55 (R): H 8.006 8.006 8.293 -0.287 RESID 56 (H): N 119.517 119.517 119.763 -0.246 RESID 56 (H): HA 4.112 4.112 4.358 -0.246 RESID 56 (H): C 178.078 178.078 177.825 0.253 RESID 56 (H): CA 60.357 60.357 59.415 0.942 RESID 56 (H): CB 26.817 26.817 29.513 -2.696 RESID 56 (H): H 7.921 7.921 7.540 0.381 RESID 57 (V): N 121.280 121.280 120.881 0.399 RESID 57 (V): HA 3.444 3.444 3.383 0.061 RESID 57 (V): C 177.845 177.845 178.290 -0.445 RESID 57 (V): CA 67.388 67.388 66.140 1.248 RESID 57 (V): CB 31.749 31.749 31.366 0.383 RESID 57 (V): H 8.131 8.131 8.131 -0.000 RESID 58 (Q): N 115.274 115.274 117.241 -1.967 RESID 58 (Q): HA 3.998 3.998 4.265 -0.267 RESID 58 (Q): C 178.690 178.690 178.304 0.386 RESID 58 (Q): CA 57.951 57.951 58.599 -0.648 RESID 58 (Q): CB 28.260 28.260 28.213 0.047 RESID 58 (Q): H 7.745 7.745 8.493 -0.748 RESID 59 (T): N 112.271 112.271 111.578 0.693 RESID 59 (T): HA 4.078 4.078 4.093 -0.015 RESID 59 (T): C 176.280 176.280 176.191 0.089 RESID 59 (T): CA 65.185 65.185 65.648 -0.463 RESID 59 (T): CB 69.186 69.186 68.421 0.765 RESID 59 (T): H 7.658 7.658 7.819 -0.161 RESID 60 (H): N 117.387 117.387 119.890 -2.503 RESID 60 (H): HA 4.362 4.362 4.302 0.060 RESID 60 (H): C 175.307 175.307 176.809 -1.502 RESID 60 (H): CA 57.055 57.055 59.288 -2.233 RESID 60 (H): CB 28.186 28.186 30.052 -1.866 RESID 60 (H): H 7.226 7.226 7.657 -0.431 RESID 61 (F): N 118.105 118.105 118.194 -0.089 RESID 61 (F): HA 4.647 4.647 4.558 0.089 RESID 61 (F): C 175.798 175.798 177.308 -1.510 RESID 61 (F): CA 57.751 57.751 59.949 -2.198 RESID 61 (F): CB 39.569 39.569 39.219 0.350 RESID 61 (F): H 7.601 7.601 7.620 -0.019 RESID 62 (D): N 120.979 120.979 119.938 1.041 RESID 62 (D): HA 4.577 4.577 4.483 0.094 RESID 62 (D): C 176.531 176.531 176.913 -0.382 RESID 62 (D): CA 54.888 54.888 56.035 -1.147 RESID 62 (D): CB 41.210 41.210 41.308 -0.098 RESID 62 (D): H 8.021 8.021 8.403 -0.382 RESID 63 (Q): N 120.043 120.043 113.066 6.977 RESID 63 (Q): HA 4.271 4.271 3.831 0.440 RESID 63 (Q): C 175.955 175.955 175.933 0.022 RESID 63 (Q): CA 56.147 56.147 56.294 -0.147 RESID 63 (Q): CB 29.184 29.184 25.354 3.830 RESID 63 (Q): H 8.274 8.274 7.784 0.490 RESID 64 (N): N 119.150 119.150 119.209 -0.059 RESID 64 (N): HA 4.668 4.668 4.432 0.236 RESID 64 (N): C 175.159 175.159 176.819 -1.660 RESID 64 (N): CA 53.645 53.645 56.625 -2.980 RESID 64 (N): CB 38.855 38.855 38.879 -0.024 RESID 64 (N): H 8.406 8.406 8.255 0.151 RESID 65 (V): N 119.684 119.684 112.975 6.709 RESID 65 (V): HA 4.039 4.039 4.079 -0.040 RESID 65 (V): C 175.835 175.835 176.216 -0.381 RESID 65 (V): CA 62.523 62.523 63.739 -1.216 RESID 65 (V): CB 32.584 32.584 31.110 1.474 RESID 65 (V): H 7.904 7.904 7.650 0.254 RESID 66 (L): N 124.819 124.819 119.657 5.162 RESID 66 (L): HA 4.267 4.267 4.651 -0.384 RESID 66 (L): C 176.316 176.316 176.822 -0.506 RESID 66 (L): CA 54.899 54.899 54.048 0.851 RESID 66 (L): CB 42.404 42.404 41.767 0.636 RESID 66 (L): H 8.115 8.115 7.616 0.499 RESID 67 (N): N 119.012 119.012 119.993 -0.981 RESID 67 (N): HA 4.635 4.635 4.629 0.006 RESID 67 (N): C 174.316 174.316 176.557 -2.241 RESID 67 (N): CA 52.964 52.964 55.195 -2.231 RESID 67 (N): CB 39.576 39.576 39.004 0.572 RESID 67 (N): H 8.057 8.057 7.796 0.261 RESID 68 (F): N 121.187 121.187 118.985 2.202 RESID 68 (F): HA 4.654 4.654 4.401 0.253 RESID 68 (F): C 174.610 174.610 175.289 -0.679 RESID 68 (F): CA 57.397 57.397 59.272 -1.875 RESID 68 (F): CB 39.724 39.724 39.483 0.241 RESID 68 (F): H 8.208 8.208 8.473 -0.265 N HA C CA CB H RESID 3 (H): 2.419 0.410 0.900 -0.370 -0.045 0.915 RESID 4 (M): 0.307 0.290 1.211 -0.212 0.431 0.101 RESID 5 (D): -5.485 -0.257 0.601 -1.410 0.888 -0.155 RESID 6 (V): 0.417 -0.414 -0.127 0.305 0.439 -0.142 RESID 7 (H): 2.503 -0.222 -0.066 0.577 0.546 0.314 RESID 8 (K): 1.031 -0.339 -0.455 1.169 1.613 0.575 RESID 9 (K): 1.651 -0.334 -0.462 -0.093 1.785 -0.104 RESID 10 (C): 3.634 0.270 ----- 0.766 3.764 0.119 RESID 11 (P): ----- 0.173 0.744 -1.065 0.741 ----- RESID 12 (L): 4.610 -0.057 -1.265 -0.417 0.705 1.225 RESID 13 (C): 7.208 0.261 -1.217 0.413 0.264 -0.121 RESID 14 (E): -5.407 0.137 1.198 0.281 1.774 -0.505 RESID 15 (L): 3.070 -0.766 -0.266 4.168 -1.258 0.239 RESID 16 (M): -3.893 0.003 -0.520 -0.629 1.805 -0.630 RESID 17 (F): -2.323 -0.479 ----- -0.586 0.014 -0.336 RESID 18 (P): ----- -0.807 ----- 1.279 -0.721 ----- RESID 19 (P): ----- -0.348 1.155 0.345 1.597 ----- RESID 20 (N): -3.367 -0.158 -0.523 -0.160 -2.694 -0.313 RESID 21 (Y): 0.624 -0.462 0.295 1.996 0.137 -0.434 RESID 22 (D): 4.174 -0.322 -0.092 2.564 -0.984 -0.608 RESID 23 (Q): 4.913 -0.109 0.112 -0.344 -0.763 0.103 RESID 24 (S): 1.690 -0.008 1.207 0.608 -1.017 -0.058 RESID 25 (K): 0.454 -0.272 1.181 -0.253 -0.435 -0.054 RESID 26 (F): 2.078 -0.075 -0.397 0.657 0.008 0.269 RESID 27 (E): 0.153 -0.038 0.061 0.065 -0.800 0.240 RESID 28 (E): 0.628 0.036 1.353 0.192 0.688 -0.856 RESID 29 (H): -1.728 -0.124 1.528 2.220 -3.347 0.391 RESID 30 (V): 3.602 -0.189 0.098 2.025 0.636 0.676 RESID 31 (E): -3.395 1.627 -0.674 -0.210 0.707 -0.409 RESID 32 (S): 0.478 -0.007 -0.161 -0.083 -0.265 0.240 RESID 33 (H): 0.896 -0.125 -0.149 -0.338 -1.005 -0.080 RESID 34 (W): 1.375 -0.478 -1.199 3.254 0.749 0.591 RESID 35 (K): -1.082 0.170 -0.417 1.128 2.304 -0.136 RESID 36 (V): -2.599 0.214 0.278 0.037 0.998 -0.060 RESID 37 (C): 0.929 -0.182 ----- 1.887 2.951 -0.055 RESID 38 (P): ----- 0.158 0.411 -0.883 0.493 ----- RESID 39 (M): 5.229 -0.030 0.425 0.321 -0.650 1.493 RESID 40 (C): 1.078 0.365 -0.165 -0.105 2.113 0.137 RESID 41 (S): -0.593 0.068 -0.034 0.388 0.723 -0.805 RESID 42 (E): 4.378 -0.581 -0.637 3.263 -1.781 0.633 RESID 43 (Q): -0.910 0.322 0.095 -0.410 0.658 -0.677 RESID 44 (F): -1.533 0.031 ----- -0.707 0.500 0.363 RESID 45 (P): ----- -0.780 ----- -0.476 -0.421 ----- RESID 46 (P): ----- -0.153 0.186 -0.701 0.029 ----- RESID 47 (D): -3.045 -0.119 0.193 -1.285 -1.088 -0.189 RESID 48 (Y): 1.579 -0.261 0.458 0.037 -0.507 0.207 RESID 49 (D): 0.488 -0.319 -0.044 0.747 -0.381 -0.118 RESID 50 (Q): 0.559 -0.138 -0.118 -0.637 -0.807 -0.058 RESID 51 (Q): -0.861 -0.182 0.884 0.062 -0.400 -0.401 RESID 52 (V): 3.055 -0.186 1.049 0.763 0.731 0.252 RESID 53 (F): -0.186 -0.236 -0.365 0.320 0.124 -0.221 RESID 54 (E): -1.116 0.043 0.377 -0.201 -0.288 -0.203 RESID 55 (R): 0.987 -0.005 0.043 -0.270 -0.302 -0.287 RESID 56 (H): -0.246 -0.246 0.253 0.942 -2.696 0.381 RESID 57 (V): 0.399 0.061 -0.445 1.248 0.383 -0.000 RESID 58 (Q): -1.967 -0.267 0.386 -0.648 0.047 -0.748 RESID 59 (T): 0.693 -0.015 0.089 -0.463 0.765 -0.161 RESID 60 (H): -2.503 0.060 -1.502 -2.233 -1.866 -0.431 RESID 61 (F): -0.089 0.089 -1.510 -2.198 0.350 -0.019 RESID 62 (D): 1.041 0.094 -0.382 -1.147 -0.098 -0.382 RESID 63 (Q): 6.977 0.440 0.022 -0.147 3.830 0.490 RESID 64 (N): -0.059 0.236 -1.660 -2.980 -0.024 0.151 RESID 65 (V): 6.709 -0.040 -0.381 -1.216 1.474 0.254 RESID 66 (L): 5.162 -0.384 -0.506 0.851 0.636 0.499 RESID 67 (N): -0.981 0.006 -2.241 -2.231 0.572 0.261 RESID 68 (F): 2.202 0.253 -0.679 -1.875 0.241 -0.265 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 60 Average Difference: -0.767 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 67 Average Difference: 0.071 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.781 ppm Count: 61 Average Difference: 0.017 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 67 Average Difference: -0.117 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 67 Average Difference: -0.220 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 60 Average Difference: -0.018 +/- 0.462 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.718 -0.287 RESID 2 (P): C 176.542 176.542 175.933 0.609 RESID 2 (P): CA 62.968 62.968 62.562 0.406 RESID 2 (P): CB 32.299 32.299 32.611 -0.312 RESID 3 (H): N 119.528 119.528 123.732 -4.204 RESID 3 (H): HA 4.643 4.643 4.508 0.135 RESID 3 (H): C 174.598 174.598 175.585 -0.987 RESID 3 (H): CA 55.726 55.726 57.416 -1.690 RESID 3 (H): CB 29.495 29.495 30.324 -0.829 RESID 3 (H): H 8.651 8.651 9.027 -0.376 RESID 4 (M): N 122.541 122.541 119.627 2.914 RESID 4 (M): HA 4.474 4.474 4.582 -0.108 RESID 4 (M): C 175.419 175.419 174.402 1.017 RESID 4 (M): CA 55.207 55.207 54.567 0.640 RESID 4 (M): CB 33.158 33.158 32.995 0.164 RESID 4 (M): H 8.403 8.403 7.973 0.430 RESID 5 (D): N 122.333 122.333 122.048 0.285 RESID 5 (D): HA 4.625 4.625 4.506 0.119 RESID 5 (D): C 175.734 175.734 174.899 0.835 RESID 5 (D): CA 54.259 54.259 54.790 -0.531 RESID 5 (D): CB 41.323 41.323 40.458 0.865 RESID 5 (D): H 8.513 8.513 8.149 0.364 RESID 6 (V): N 118.762 118.762 122.675 -3.913 RESID 6 (V): HA 4.145 4.145 4.350 -0.205 RESID 6 (V): C 175.686 175.686 175.688 -0.002 RESID 6 (V): CA 61.855 61.855 62.173 -0.318 RESID 6 (V): CB 32.997 32.997 34.248 -1.251 RESID 6 (V): H 8.011 8.011 7.832 0.179 RESID 7 (H): N 121.430 121.430 128.120 -6.690 RESID 7 (H): HA 4.499 4.499 4.506 -0.007 RESID 7 (H): C 174.456 174.456 174.605 -0.149 RESID 7 (H): CA 56.097 56.097 56.454 -0.357 RESID 7 (H): CB 30.624 30.624 28.285 2.339 RESID 7 (H): H 8.323 8.323 8.625 -0.302 RESID 8 (K): N 122.591 122.591 121.966 0.625 RESID 8 (K): HA 4.321 4.321 4.576 -0.255 RESID 8 (K): C 174.443 174.443 175.001 -0.558 RESID 8 (K): CA 55.896 55.896 54.912 0.984 RESID 8 (K): CB 33.984 33.984 31.327 2.657 RESID 8 (K): H 8.515 8.515 7.960 0.555 RESID 9 (K): N 124.787 124.787 122.158 2.629 RESID 9 (K): HA 5.178 5.178 5.034 0.144 RESID 9 (K): C 176.374 176.374 176.832 -0.458 RESID 9 (K): CA 54.570 54.570 54.692 -0.122 RESID 9 (K): CB 35.487 35.487 34.823 0.664 RESID 9 (K): H 8.383 8.383 8.043 0.340 RESID 10 (C): N 129.698 129.698 125.646 4.052 RESID 10 (C): HA 4.816 4.816 4.703 0.113 RESID 10 (C): CA 57.960 57.960 56.650 1.310 RESID 10 (C): CB 30.731 30.731 27.048 3.683 RESID 10 (C): H 8.999 8.999 8.864 0.135 RESID 11 (P): HA 4.582 4.582 4.340 0.242 RESID 11 (P): C 177.219 177.219 176.756 0.463 RESID 11 (P): CA 64.201 64.201 65.186 -0.985 RESID 11 (P): CB 32.321 32.321 31.704 0.616 RESID 12 (L): N 121.846 121.846 116.661 5.185 RESID 12 (L): HA 4.406 4.406 4.304 0.102 RESID 12 (L): C 176.492 176.492 178.423 -1.931 RESID 12 (L): CA 55.144 55.144 56.450 -1.306 RESID 12 (L): CB 43.242 43.242 41.947 1.295 RESID 12 (L): H 9.347 9.347 8.040 1.307 RESID 13 (C): N 119.509 119.509 113.058 6.451 RESID 13 (C): HA 4.941 4.941 4.770 0.171 RESID 13 (C): C 173.792 173.792 175.633 -1.841 RESID 13 (C): CA 58.541 58.541 57.900 0.641 RESID 13 (C): CB 30.889 30.889 29.947 0.942 RESID 13 (C): H 7.879 7.879 7.827 0.052 RESID 14 (E): N 114.443 114.443 117.879 -3.436 RESID 14 (E): HA 4.164 4.164 3.988 0.176 RESID 14 (E): C 175.831 175.831 175.393 0.438 RESID 14 (E): CA 57.399 57.399 56.943 0.456 RESID 14 (E): CB 28.737 28.737 27.466 1.271 RESID 14 (E): H 8.112 8.112 8.709 -0.597 RESID 15 (L): N 124.338 124.338 121.242 3.096 RESID 15 (L): HA 3.868 3.868 4.106 -0.238 RESID 15 (L): C 174.900 174.900 175.680 -0.780 RESID 15 (L): CA 57.105 57.105 55.878 1.227 RESID 15 (L): CB 43.170 43.170 42.782 0.388 RESID 15 (L): H 8.403 8.403 7.300 1.103 RESID 16 (M): N 121.138 121.138 123.053 -1.915 RESID 16 (M): HA 4.964 4.964 4.880 0.084 RESID 16 (M): C 175.457 175.457 175.673 -0.216 RESID 16 (M): CA 53.699 53.699 55.112 -1.413 RESID 16 (M): CB 34.779 34.779 34.337 0.442 RESID 16 (M): H 7.738 7.738 7.868 -0.130 RESID 17 (F): N 122.417 122.417 121.267 1.150 RESID 17 (F): HA 4.534 4.534 5.037 -0.502 RESID 17 (F): CA 55.570 55.570 55.090 0.480 RESID 17 (F): CB 39.801 39.801 40.092 -0.291 RESID 17 (F): H 8.868 8.868 8.206 0.662 RESID 18 (P): HA 4.557 4.557 5.055 -0.498 RESID 18 (P): CA 61.596 61.596 60.806 0.791 RESID 18 (P): CB 31.065 31.065 31.615 -0.550 RESID 19 (P): HA 4.221 4.221 4.415 -0.194 RESID 19 (P): C 176.899 176.899 176.413 0.486 RESID 19 (P): CA 64.173 64.173 64.307 -0.134 RESID 19 (P): CB 31.830 31.830 31.413 0.416 RESID 20 (N): N 113.731 113.731 114.722 -0.991 RESID 20 (N): HA 4.561 4.561 4.764 -0.203 RESID 20 (N): C 174.737 174.737 175.239 -0.502 RESID 20 (N): CA 52.884 52.884 52.940 -0.056 RESID 20 (N): CB 37.271 37.271 38.393 -1.122 RESID 20 (N): H 8.330 8.330 8.239 0.091 RESID 21 (Y): N 121.548 121.548 120.550 0.998 RESID 21 (Y): HA 4.204 4.204 4.577 -0.373 RESID 21 (Y): C 174.916 174.916 174.658 0.258 RESID 21 (Y): CA 58.941 58.941 56.990 1.951 RESID 21 (Y): CB 39.454 39.454 39.329 0.125 RESID 21 (Y): H 7.666 7.666 7.874 -0.208 RESID 22 (D): N 126.191 126.191 121.748 4.443 RESID 22 (D): HA 4.264 4.264 4.579 -0.315 RESID 22 (D): C 176.536 176.536 176.540 -0.004 RESID 22 (D): CA 54.927 54.927 53.010 1.917 RESID 22 (D): CB 42.327 42.327 43.030 -0.703 RESID 22 (D): H 7.832 7.832 8.393 -0.561 RESID 23 (Q): N 127.794 127.794 123.893 3.901 RESID 23 (Q): HA 3.990 3.990 4.041 -0.051 RESID 23 (Q): C 178.011 178.011 178.197 -0.186 RESID 23 (Q): CA 58.955 58.955 58.983 -0.028 RESID 23 (Q): CB 27.982 27.982 28.652 -0.670 RESID 23 (Q): H 8.891 8.891 8.790 0.101 RESID 24 (S): N 115.542 115.542 113.704 1.838 RESID 24 (S): HA 4.298 4.298 4.634 -0.336 RESID 24 (S): C 177.419 177.419 176.166 1.253 RESID 24 (S): CA 61.975 61.975 61.396 0.579 RESID 24 (S): CB 61.975 61.975 63.106 -1.131 RESID 24 (S): H 8.479 8.479 9.028 -0.549 RESID 25 (K): N 123.099 123.099 122.285 0.814 RESID 25 (K): HA 4.179 4.179 4.291 -0.112 RESID 25 (K): C 180.064 180.064 178.591 1.473 RESID 25 (K): CA 58.305 58.305 57.764 0.541 RESID 25 (K): CB 31.671 31.671 31.732 -0.061 RESID 25 (K): H 7.734 7.734 7.700 0.034 RESID 26 (F): N 123.746 123.746 120.841 2.905 RESID 26 (F): HA 3.850 3.850 3.793 0.057 RESID 26 (F): C 176.469 176.469 176.628 -0.159 RESID 26 (F): CA 61.759 61.759 61.441 0.318 RESID 26 (F): CB 39.163 39.163 38.957 0.206 RESID 26 (F): H 8.414 8.414 8.258 0.156 RESID 27 (E): N 118.957 118.957 118.356 0.601 RESID 27 (E): HA 3.741 3.741 3.751 -0.010 RESID 27 (E): C 178.777 178.777 178.748 0.029 RESID 27 (E): CA 59.617 59.617 59.553 0.063 RESID 27 (E): CB 28.682 28.682 29.203 -0.521 RESID 27 (E): H 8.497 8.497 7.781 0.716 RESID 28 (E): N 118.812 118.812 118.054 0.758 RESID 28 (E): HA 3.921 3.921 3.880 0.041 RESID 28 (E): C 179.241 179.241 177.878 1.363 RESID 28 (E): CA 59.245 59.245 59.221 0.024 RESID 28 (E): CB 29.759 29.759 29.476 0.284 RESID 28 (E): H 7.967 7.967 7.722 0.245 RESID 29 (H): N 118.117 118.117 119.610 -1.493 RESID 29 (H): HA 4.143 4.143 4.210 -0.067 RESID 29 (H): C 178.484 178.484 177.222 1.262 RESID 29 (H): CA 60.355 60.355 58.479 1.876 RESID 29 (H): CB 27.061 27.061 30.004 -2.943 RESID 29 (H): H 7.791 7.791 7.238 0.553 RESID 30 (V): N 122.416 122.416 119.182 3.234 RESID 30 (V): HA 3.408 3.408 3.490 -0.082 RESID 30 (V): C 178.303 178.303 177.366 0.937 RESID 30 (V): CA 67.875 67.875 66.569 1.306 RESID 30 (V): CB 31.767 31.767 31.515 0.252 RESID 30 (V): H 8.202 8.202 7.571 0.631 RESID 31 (E): N 115.746 115.746 118.959 -3.213 RESID 31 (E): HA 3.725 3.725 2.896 0.829 RESID 31 (E): C 178.071 178.071 177.582 0.489 RESID 31 (E): CA 58.027 58.027 58.507 -0.480 RESID 31 (E): CB 28.771 28.771 28.568 0.203 RESID 31 (E): H 7.969 7.969 8.181 -0.212 RESID 32 (S): N 115.845 115.845 113.681 2.164 RESID 32 (S): HA 4.223 4.223 4.321 -0.098 RESID 32 (S): C 174.855 174.855 174.619 0.236 RESID 32 (S): CA 60.645 60.645 60.437 0.208 RESID 32 (S): CB 62.815 62.815 63.356 -0.541 RESID 32 (S): H 7.584 7.584 7.220 0.364 RESID 33 (H): N 118.635 118.635 119.711 -1.076 RESID 33 (H): HA 4.449 4.449 4.613 -0.164 RESID 33 (H): C 175.524 175.524 176.114 -0.590 RESID 33 (H): CA 57.026 57.026 57.581 -0.555 RESID 33 (H): CB 29.303 29.303 30.507 -1.204 RESID 33 (H): H 7.286 7.286 7.441 -0.155 RESID 34 (W): N 121.219 121.219 120.008 1.211 RESID 34 (W): HA 4.336 4.336 4.666 -0.330 RESID 34 (W): C 175.644 175.644 176.758 -1.114 RESID 34 (W): CA 58.324 58.324 55.836 2.488 RESID 34 (W): CB 29.262 29.262 28.144 1.118 RESID 34 (W): H 7.949 7.949 7.534 0.415 RESID 35 (K): N 122.872 122.872 124.160 -1.288 RESID 35 (K): HA 4.340 4.340 4.040 0.300 RESID 35 (K): C 175.286 175.286 175.804 -0.518 RESID 35 (K): CA 55.606 55.606 54.717 0.889 RESID 35 (K): CB 33.385 33.385 30.695 2.689 RESID 35 (K): H 8.581 8.581 8.548 0.033 RESID 36 (V): N 122.386 122.386 124.837 -2.451 RESID 36 (V): HA 4.931 4.931 4.801 0.130 RESID 36 (V): C 176.320 176.320 175.963 0.357 RESID 36 (V): CA 60.355 60.355 60.258 0.097 RESID 36 (V): CB 34.607 34.607 33.652 0.955 RESID 36 (V): H 8.313 8.313 8.289 0.024 RESID 37 (C): N 130.378 130.378 129.262 1.116 RESID 37 (C): HA 4.904 4.904 5.053 -0.149 RESID 37 (C): CA 57.460 57.460 56.082 1.378 RESID 37 (C): CB 30.638 30.638 28.658 1.980 RESID 37 (C): H 9.165 9.165 9.258 -0.093 RESID 38 (P): HA 4.583 4.583 4.414 0.169 RESID 38 (P): C 176.933 176.933 176.635 0.298 RESID 38 (P): CA 64.220 64.220 65.393 -1.173 RESID 38 (P): CB 32.315 32.315 31.855 0.460 RESID 39 (M): N 119.180 119.180 113.901 5.279 RESID 39 (M): HA 4.534 4.534 4.604 -0.070 RESID 39 (M): C 176.454 176.454 176.015 0.439 RESID 39 (M): CA 55.971 55.971 55.868 0.103 RESID 39 (M): CB 32.539 32.539 33.421 -0.882 RESID 39 (M): H 9.054 9.054 7.766 1.288 RESID 40 (C): N 118.414 118.414 117.246 1.168 RESID 40 (C): HA 5.023 5.023 4.672 0.351 RESID 40 (C): C 175.288 175.288 175.340 -0.052 RESID 40 (C): CA 58.570 58.570 58.429 0.141 RESID 40 (C): CB 31.701 31.701 29.218 2.483 RESID 40 (C): H 8.096 8.096 7.735 0.361 RESID 41 (S): N 113.638 113.638 113.826 -0.188 RESID 41 (S): HA 4.291 4.291 4.199 0.092 RESID 41 (S): C 173.193 173.193 173.114 0.079 RESID 41 (S): CA 60.401 60.401 59.789 0.612 RESID 41 (S): CB 62.177 62.177 61.664 0.513 RESID 41 (S): H 7.916 7.916 8.642 -0.726 RESID 42 (E): N 124.849 124.849 119.911 4.938 RESID 42 (E): HA 3.919 3.919 4.538 -0.619 RESID 42 (E): C 174.373 174.373 175.047 -0.674 RESID 42 (E): CA 58.350 58.350 55.070 3.280 RESID 42 (E): CB 29.652 29.652 32.044 -2.392 RESID 42 (E): H 8.483 8.483 7.845 0.638 RESID 43 (Q): N 122.061 122.061 122.644 -0.583 RESID 43 (Q): HA 5.042 5.042 4.749 0.293 RESID 43 (Q): C 175.251 175.251 175.210 0.041 RESID 43 (Q): CA 54.394 54.394 54.694 -0.300 RESID 43 (Q): CB 31.222 31.222 30.605 0.617 RESID 43 (Q): H 8.047 8.047 8.694 -0.647 RESID 44 (F): N 122.827 122.827 124.358 -1.531 RESID 44 (F): HA 4.678 4.678 4.671 0.007 RESID 44 (F): CA 54.994 54.994 55.816 -0.822 RESID 44 (F): CB 39.908 39.908 39.260 0.648 RESID 44 (F): H 9.312 9.312 8.921 0.391 RESID 45 (P): HA 3.531 3.531 4.316 -0.785 RESID 45 (P): CA 61.211 61.211 61.261 -0.050 RESID 45 (P): CB 30.889 30.889 31.424 -0.534 RESID 46 (P): HA 4.164 4.164 4.354 -0.190 RESID 46 (P): C 176.621 176.621 176.317 0.304 RESID 46 (P): CA 64.451 64.451 64.484 -0.033 RESID 46 (P): CB 31.890 31.890 31.845 0.045 RESID 47 (D): N 113.411 113.411 116.818 -3.407 RESID 47 (D): HA 4.476 4.476 4.607 -0.131 RESID 47 (D): C 175.831 175.831 175.851 -0.020 RESID 47 (D): CA 52.883 52.883 54.535 -1.652 RESID 47 (D): CB 39.551 39.551 40.629 -1.078 RESID 47 (D): H 8.028 8.028 8.369 -0.341 RESID 48 (Y): N 122.527 122.527 120.166 2.361 RESID 48 (Y): HA 4.203 4.203 4.602 -0.399 RESID 48 (Y): C 175.189 175.189 174.882 0.307 RESID 48 (Y): CA 58.809 58.809 57.452 1.357 RESID 48 (Y): CB 39.307 39.307 40.884 -1.577 RESID 48 (Y): H 7.812 7.812 7.720 0.092 RESID 49 (D): N 125.426 125.426 121.341 4.085 RESID 49 (D): HA 4.309 4.309 4.771 -0.462 RESID 49 (D): C 176.996 176.996 176.998 -0.002 RESID 49 (D): CA 54.877 54.877 52.828 2.049 RESID 49 (D): CB 42.305 42.305 43.176 -0.871 RESID 49 (D): H 8.012 8.012 8.267 -0.255 RESID 50 (Q): N 126.958 126.958 123.590 3.368 RESID 50 (Q): HA 3.989 3.989 4.176 -0.187 RESID 50 (Q): C 177.779 177.779 178.108 -0.329 RESID 50 (Q): CA 58.918 58.918 59.440 -0.522 RESID 50 (Q): CB 28.258 28.258 29.067 -0.809 RESID 50 (Q): H 8.873 8.873 8.909 -0.036 RESID 51 (Q): N 117.767 117.767 119.644 -1.877 RESID 51 (Q): HA 4.153 4.153 4.146 0.007 RESID 51 (Q): C 179.003 179.003 178.204 0.799 RESID 51 (Q): CA 59.130 59.130 59.199 -0.069 RESID 51 (Q): CB 28.370 28.370 28.098 0.272 RESID 51 (Q): H 8.425 8.425 8.922 -0.497 RESID 52 (V): N 122.144 122.144 119.560 2.584 RESID 52 (V): HA 3.563 3.563 3.803 -0.240 RESID 52 (V): C 179.252 179.252 177.919 1.333 RESID 52 (V): CA 66.530 66.530 66.544 -0.014 RESID 52 (V): CB 31.615 31.615 31.214 0.401 RESID 52 (V): H 7.864 7.864 7.941 -0.077 RESID 53 (F): N 122.104 122.104 121.406 0.698 RESID 53 (F): HA 3.776 3.776 3.955 -0.179 RESID 53 (F): C 176.497 176.497 176.860 -0.363 RESID 53 (F): CA 61.517 61.517 60.903 0.614 RESID 53 (F): CB 39.103 39.103 39.198 -0.095 RESID 53 (F): H 8.291 8.291 8.413 -0.122 RESID 54 (E): N 118.755 118.755 119.702 -0.947 RESID 54 (E): HA 3.690 3.690 3.791 -0.101 RESID 54 (E): C 179.450 179.450 179.304 0.146 RESID 54 (E): CA 59.846 59.846 59.933 -0.087 RESID 54 (E): CB 28.961 28.961 28.933 0.028 RESID 54 (E): H 8.613 8.613 8.849 -0.236 RESID 55 (R): N 119.023 119.023 116.578 2.445 RESID 55 (R): HA 4.007 4.007 4.142 -0.135 RESID 55 (R): C 178.908 178.908 178.467 0.441 RESID 55 (R): CA 59.150 59.150 57.914 1.236 RESID 55 (R): CB 29.846 29.846 29.805 0.041 RESID 55 (R): H 8.006 8.006 8.270 -0.264 RESID 56 (H): N 119.517 119.517 118.675 0.842 RESID 56 (H): HA 4.112 4.112 4.539 -0.427 RESID 56 (H): C 178.078 178.078 177.251 0.827 RESID 56 (H): CA 60.357 60.357 59.185 1.172 RESID 56 (H): CB 26.817 26.817 30.211 -3.394 RESID 56 (H): H 7.921 7.921 7.589 0.332 RESID 57 (V): N 121.280 121.280 120.249 1.031 RESID 57 (V): HA 3.444 3.444 3.356 0.088 RESID 57 (V): C 177.845 177.845 178.152 -0.307 RESID 57 (V): CA 67.388 67.388 65.572 1.816 RESID 57 (V): CB 31.749 31.749 31.472 0.277 RESID 57 (V): H 8.131 8.131 8.070 0.061 RESID 58 (Q): N 115.274 115.274 117.322 -2.048 RESID 58 (Q): HA 3.998 3.998 4.346 -0.348 RESID 58 (Q): C 178.690 178.690 178.437 0.253 RESID 58 (Q): CA 57.951 57.951 58.446 -0.495 RESID 58 (Q): CB 28.260 28.260 28.055 0.205 RESID 58 (Q): H 7.745 7.745 8.647 -0.902 RESID 59 (T): N 112.271 112.271 114.133 -1.862 RESID 59 (T): HA 4.078 4.078 4.169 -0.091 RESID 59 (T): C 176.280 176.280 175.876 0.404 RESID 59 (T): CA 65.185 65.185 64.151 1.034 RESID 59 (T): CB 69.186 69.186 68.551 0.635 RESID 59 (T): H 7.658 7.658 7.471 0.187 RESID 60 (H): N 117.387 117.387 119.986 -2.599 RESID 60 (H): HA 4.362 4.362 4.237 0.125 RESID 60 (H): C 175.307 175.307 177.086 -1.779 RESID 60 (H): CA 57.055 57.055 59.133 -2.078 RESID 60 (H): CB 28.186 28.186 29.982 -1.796 RESID 60 (H): H 7.226 7.226 7.719 -0.493 RESID 61 (F): N 118.105 118.105 117.185 0.920 RESID 61 (F): HA 4.647 4.647 4.506 0.141 RESID 61 (F): C 175.798 175.798 177.225 -1.427 RESID 61 (F): CA 57.751 57.751 60.469 -2.719 RESID 61 (F): CB 39.569 39.569 38.975 0.594 RESID 61 (F): H 7.601 7.601 7.732 -0.131 RESID 62 (D): N 120.979 120.979 118.885 2.094 RESID 62 (D): HA 4.577 4.577 4.514 0.062 RESID 62 (D): C 176.531 176.531 177.595 -1.064 RESID 62 (D): CA 54.888 54.888 56.797 -1.909 RESID 62 (D): CB 41.210 41.210 41.326 -0.116 RESID 62 (D): H 8.021 8.021 7.896 0.125 RESID 63 (Q): N 120.043 120.043 113.921 6.122 RESID 63 (Q): HA 4.271 4.271 3.980 0.291 RESID 63 (Q): C 175.955 175.955 175.708 0.247 RESID 63 (Q): CA 56.147 56.147 58.093 -1.946 RESID 63 (Q): CB 29.184 29.184 26.738 2.446 RESID 63 (Q): H 8.274 8.274 8.153 0.121 RESID 64 (N): N 119.150 119.150 117.045 2.105 RESID 64 (N): HA 4.668 4.668 4.642 0.026 RESID 64 (N): C 175.159 175.159 175.346 -0.187 RESID 64 (N): CA 53.645 53.645 53.910 -0.265 RESID 64 (N): CB 38.855 38.855 39.343 -0.488 RESID 64 (N): H 8.406 8.406 8.005 0.401 RESID 65 (V): N 119.684 119.684 115.879 3.805 RESID 65 (V): HA 4.039 4.039 3.760 0.279 RESID 65 (V): C 175.835 175.835 174.887 0.948 RESID 65 (V): CA 62.523 62.523 62.540 -0.017 RESID 65 (V): CB 32.584 32.584 28.631 3.953 RESID 65 (V): H 7.904 7.904 7.746 0.158 RESID 66 (L): N 124.819 124.819 122.247 2.572 RESID 66 (L): HA 4.267 4.267 4.317 -0.050 RESID 66 (L): C 176.316 176.316 176.521 -0.205 RESID 66 (L): CA 54.899 54.899 54.732 0.167 RESID 66 (L): CB 42.404 42.404 40.481 1.923 RESID 66 (L): H 8.115 8.115 8.389 -0.274 RESID 67 (N): N 119.012 119.012 124.726 -5.714 RESID 67 (N): HA 4.635 4.635 4.999 -0.364 RESID 67 (N): C 174.316 174.316 174.389 -0.073 RESID 67 (N): CA 52.964 52.964 52.650 0.314 RESID 67 (N): CB 39.576 39.576 39.279 0.297 RESID 67 (N): H 8.057 8.057 8.588 -0.531 RESID 68 (F): N 121.187 121.187 127.283 -6.096 RESID 68 (F): HA 4.654 4.654 4.640 0.014 RESID 68 (F): C 174.610 174.610 174.500 0.110 RESID 68 (F): CA 57.397 57.397 57.673 -0.276 RESID 68 (F): CB 39.724 39.724 39.272 0.452 RESID 68 (F): H 8.208 8.208 8.665 -0.457 N HA C CA CB H RESID 3 (H): -4.204 0.135 -0.987 -1.690 -0.829 -0.376 RESID 4 (M): 2.914 -0.108 1.017 0.640 0.164 0.430 RESID 5 (D): 0.285 0.119 0.835 -0.531 0.865 0.364 RESID 6 (V): -3.913 -0.205 -0.002 -0.318 -1.251 0.179 RESID 7 (H): -6.690 -0.007 -0.149 -0.357 2.339 -0.302 RESID 8 (K): 0.625 -0.255 -0.558 0.984 2.657 0.555 RESID 9 (K): 2.629 0.144 -0.458 -0.122 0.664 0.340 RESID 10 (C): 4.052 0.113 ----- 1.310 3.683 0.135 RESID 11 (P): ----- 0.242 0.463 -0.985 0.616 ----- RESID 12 (L): 5.185 0.102 -1.931 -1.306 1.295 1.307 RESID 13 (C): 6.451 0.171 -1.841 0.641 0.942 0.052 RESID 14 (E): -3.436 0.176 0.438 0.456 1.271 -0.597 RESID 15 (L): 3.096 -0.238 -0.780 1.227 0.388 1.103 RESID 16 (M): -1.915 0.084 -0.216 -1.413 0.442 -0.130 RESID 17 (F): 1.150 -0.502 ----- 0.480 -0.291 0.662 RESID 18 (P): ----- -0.498 ----- 0.791 -0.550 ----- RESID 19 (P): ----- -0.194 0.486 -0.134 0.416 ----- RESID 20 (N): -0.991 -0.203 -0.502 -0.056 -1.122 0.091 RESID 21 (Y): 0.998 -0.373 0.258 1.951 0.125 -0.208 RESID 22 (D): 4.443 -0.315 -0.004 1.917 -0.703 -0.561 RESID 23 (Q): 3.901 -0.051 -0.186 -0.028 -0.670 0.101 RESID 24 (S): 1.838 -0.336 1.253 0.579 -1.131 -0.549 RESID 25 (K): 0.814 -0.112 1.473 0.541 -0.061 0.034 RESID 26 (F): 2.905 0.057 -0.159 0.318 0.206 0.156 RESID 27 (E): 0.601 -0.010 0.029 0.063 -0.521 0.716 RESID 28 (E): 0.758 0.041 1.363 0.024 0.284 0.245 RESID 29 (H): -1.493 -0.067 1.262 1.876 -2.943 0.553 RESID 30 (V): 3.234 -0.082 0.937 1.306 0.252 0.631 RESID 31 (E): -3.213 0.829 0.489 -0.480 0.203 -0.212 RESID 32 (S): 2.164 -0.098 0.236 0.208 -0.541 0.364 RESID 33 (H): -1.076 -0.164 -0.590 -0.555 -1.204 -0.155 RESID 34 (W): 1.211 -0.330 -1.114 2.488 1.118 0.415 RESID 35 (K): -1.288 0.300 -0.518 0.889 2.689 0.033 RESID 36 (V): -2.451 0.130 0.357 0.097 0.955 0.024 RESID 37 (C): 1.116 -0.149 ----- 1.378 1.980 -0.093 RESID 38 (P): ----- 0.169 0.298 -1.173 0.460 ----- RESID 39 (M): 5.279 -0.070 0.439 0.103 -0.882 1.288 RESID 40 (C): 1.168 0.351 -0.052 0.141 2.483 0.361 RESID 41 (S): -0.188 0.092 0.079 0.612 0.513 -0.726 RESID 42 (E): 4.938 -0.619 -0.674 3.280 -2.392 0.638 RESID 43 (Q): -0.583 0.293 0.041 -0.300 0.617 -0.647 RESID 44 (F): -1.531 0.007 ----- -0.822 0.648 0.391 RESID 45 (P): ----- -0.785 ----- -0.050 -0.534 ----- RESID 46 (P): ----- -0.190 0.304 -0.033 0.045 ----- RESID 47 (D): -3.407 -0.131 -0.020 -1.652 -1.078 -0.341 RESID 48 (Y): 2.361 -0.399 0.307 1.357 -1.577 0.092 RESID 49 (D): 4.085 -0.462 -0.002 2.049 -0.871 -0.255 RESID 50 (Q): 3.368 -0.187 -0.329 -0.522 -0.809 -0.036 RESID 51 (Q): -1.877 0.007 0.799 -0.069 0.272 -0.497 RESID 52 (V): 2.584 -0.240 1.333 -0.014 0.401 -0.077 RESID 53 (F): 0.698 -0.179 -0.363 0.614 -0.095 -0.122 RESID 54 (E): -0.947 -0.101 0.146 -0.087 0.028 -0.236 RESID 55 (R): 2.445 -0.135 0.441 1.236 0.041 -0.264 RESID 56 (H): 0.842 -0.427 0.827 1.172 -3.394 0.332 RESID 57 (V): 1.031 0.088 -0.307 1.816 0.277 0.061 RESID 58 (Q): -2.048 -0.348 0.253 -0.495 0.205 -0.902 RESID 59 (T): -1.862 -0.091 0.404 1.034 0.635 0.187 RESID 60 (H): -2.599 0.125 -1.779 -2.078 -1.796 -0.493 RESID 61 (F): 0.920 0.141 -1.427 -2.719 0.594 -0.131 RESID 62 (D): 2.094 0.062 -1.064 -1.909 -0.116 0.125 RESID 63 (Q): 6.122 0.291 0.247 -1.946 2.446 0.121 RESID 64 (N): 2.105 0.026 -0.187 -0.265 -0.488 0.401 RESID 65 (V): 3.805 0.279 0.948 -0.017 3.953 0.158 RESID 66 (L): 2.572 -0.050 -0.205 0.167 1.923 -0.274 RESID 67 (N): -5.714 -0.364 -0.073 0.314 0.297 -0.531 RESID 68 (F): -6.096 0.014 0.110 -0.276 0.452 -0.457 DATA CS_STAT_INFO N RMS: 3.076 ppm Count: 60 Average Difference: -0.654 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 67 Average Difference: 0.071 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.757 ppm Count: 61 Average Difference: -0.033 +/- 0.763 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 67 Average Difference: -0.180 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 67 Average Difference: -0.204 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 60 Average Difference: -0.058 +/- 0.466 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.642 -0.211 RESID 2 (P): C 176.542 176.542 175.897 0.645 RESID 2 (P): CA 62.968 62.968 62.538 0.429 RESID 2 (P): CB 32.299 32.299 32.862 -0.563 RESID 3 (H): N 119.528 119.528 118.878 0.650 RESID 3 (H): HA 4.643 4.643 4.813 -0.170 RESID 3 (H): C 174.598 174.598 174.694 -0.096 RESID 3 (H): CA 55.726 55.726 54.927 0.799 RESID 3 (H): CB 29.495 29.495 30.772 -1.277 RESID 3 (H): H 8.651 8.651 8.451 0.200 RESID 4 (M): N 122.541 122.541 124.531 -1.990 RESID 4 (M): HA 4.474 4.474 4.433 0.041 RESID 4 (M): C 175.419 175.419 175.809 -0.390 RESID 4 (M): CA 55.207 55.207 54.037 1.170 RESID 4 (M): CB 33.158 33.158 32.088 1.070 RESID 4 (M): H 8.403 8.403 8.758 -0.355 RESID 5 (D): N 122.333 122.333 123.194 -0.861 RESID 5 (D): HA 4.625 4.625 4.327 0.298 RESID 5 (D): C 175.734 175.734 174.362 1.372 RESID 5 (D): CA 54.259 54.259 55.176 -0.917 RESID 5 (D): CB 41.323 41.323 42.141 -0.818 RESID 5 (D): H 8.513 8.513 8.596 -0.083 RESID 6 (V): N 118.762 118.762 117.685 1.077 RESID 6 (V): HA 4.145 4.145 4.075 0.070 RESID 6 (V): C 175.686 175.686 175.307 0.379 RESID 6 (V): CA 61.855 61.855 63.335 -1.480 RESID 6 (V): CB 32.997 32.997 33.377 -0.380 RESID 6 (V): H 8.011 8.011 8.035 -0.024 RESID 7 (H): N 121.430 121.430 121.590 -0.160 RESID 7 (H): HA 4.499 4.499 4.811 -0.312 RESID 7 (H): C 174.456 174.456 174.162 0.294 RESID 7 (H): CA 56.097 56.097 55.340 0.757 RESID 7 (H): CB 30.624 30.624 28.522 2.102 RESID 7 (H): H 8.323 8.323 8.059 0.264 RESID 8 (K): N 122.591 122.591 124.565 -1.974 RESID 8 (K): HA 4.321 4.321 4.579 -0.258 RESID 8 (K): C 174.443 174.443 174.993 -0.550 RESID 8 (K): CA 55.896 55.896 54.992 0.904 RESID 8 (K): CB 33.984 33.984 33.304 0.680 RESID 8 (K): H 8.515 8.515 7.868 0.647 RESID 9 (K): N 124.787 124.787 122.018 2.769 RESID 9 (K): HA 5.178 5.178 5.392 -0.214 RESID 9 (K): C 176.374 176.374 176.356 0.018 RESID 9 (K): CA 54.570 54.570 53.995 0.576 RESID 9 (K): CB 35.487 35.487 34.534 0.953 RESID 9 (K): H 8.383 8.383 8.317 0.066 RESID 10 (C): N 129.698 129.698 124.974 4.724 RESID 10 (C): HA 4.816 4.816 4.877 -0.061 RESID 10 (C): CA 57.960 57.960 57.554 0.406 RESID 10 (C): CB 30.731 30.731 27.125 3.606 RESID 10 (C): H 8.999 8.999 8.853 0.146 RESID 11 (P): HA 4.582 4.582 4.392 0.190 RESID 11 (P): C 177.219 177.219 176.142 1.077 RESID 11 (P): CA 64.201 64.201 65.191 -0.990 RESID 11 (P): CB 32.321 32.321 31.602 0.719 RESID 12 (L): N 121.846 121.846 118.203 3.643 RESID 12 (L): HA 4.406 4.406 4.473 -0.067 RESID 12 (L): C 176.492 176.492 178.183 -1.691 RESID 12 (L): CA 55.144 55.144 55.922 -0.778 RESID 12 (L): CB 43.242 43.242 41.059 2.183 RESID 12 (L): H 9.347 9.347 7.878 1.469 RESID 13 (C): N 119.509 119.509 113.306 6.203 RESID 13 (C): HA 4.941 4.941 4.733 0.208 RESID 13 (C): C 173.792 173.792 175.492 -1.700 RESID 13 (C): CA 58.541 58.541 57.816 0.726 RESID 13 (C): CB 30.889 30.889 29.648 1.242 RESID 13 (C): H 7.879 7.879 7.488 0.391 RESID 14 (E): N 114.443 114.443 118.773 -4.330 RESID 14 (E): HA 4.164 4.164 4.151 0.013 RESID 14 (E): C 175.831 175.831 175.190 0.641 RESID 14 (E): CA 57.399 57.399 56.800 0.599 RESID 14 (E): CB 28.737 28.737 27.127 1.610 RESID 14 (E): H 8.112 8.112 8.245 -0.133 RESID 15 (L): N 124.338 124.338 119.659 4.679 RESID 15 (L): HA 3.868 3.868 4.218 -0.350 RESID 15 (L): C 174.900 174.900 175.719 -0.819 RESID 15 (L): CA 57.105 57.105 54.976 2.129 RESID 15 (L): CB 43.170 43.170 42.963 0.207 RESID 15 (L): H 8.403 8.403 7.315 1.088 RESID 16 (M): N 121.138 121.138 125.107 -3.969 RESID 16 (M): HA 4.964 4.964 4.815 0.149 RESID 16 (M): C 175.457 175.457 175.210 0.247 RESID 16 (M): CA 53.699 53.699 55.190 -1.490 RESID 16 (M): CB 34.779 34.779 33.657 1.123 RESID 16 (M): H 7.738 7.738 8.156 -0.418 RESID 17 (F): N 122.417 122.417 128.201 -5.784 RESID 17 (F): HA 4.534 4.534 4.892 -0.358 RESID 17 (F): CA 55.570 55.570 55.702 -0.132 RESID 17 (F): CB 39.801 39.801 39.019 0.782 RESID 17 (F): H 8.868 8.868 8.850 0.018 RESID 18 (P): HA 4.557 4.557 4.967 -0.410 RESID 18 (P): CA 61.596 61.596 60.814 0.782 RESID 18 (P): CB 31.065 31.065 32.185 -1.121 RESID 19 (P): HA 4.221 4.221 4.324 -0.103 RESID 19 (P): C 176.899 176.899 175.796 1.103 RESID 19 (P): CA 64.173 64.173 63.258 0.915 RESID 19 (P): CB 31.830 31.830 30.641 1.189 RESID 20 (N): N 113.731 113.731 117.019 -3.288 RESID 20 (N): HA 4.561 4.561 4.797 -0.236 RESID 20 (N): C 174.737 174.737 174.985 -0.248 RESID 20 (N): CA 52.884 52.884 52.737 0.147 RESID 20 (N): CB 37.271 37.271 39.815 -2.543 RESID 20 (N): H 8.330 8.330 8.345 -0.015 RESID 21 (Y): N 121.548 121.548 120.190 1.358 RESID 21 (Y): HA 4.204 4.204 4.739 -0.534 RESID 21 (Y): C 174.916 174.916 174.457 0.459 RESID 21 (Y): CA 58.941 58.941 56.764 2.177 RESID 21 (Y): CB 39.454 39.454 39.638 -0.184 RESID 21 (Y): H 7.666 7.666 7.623 0.043 RESID 22 (D): N 126.191 126.191 121.849 4.342 RESID 22 (D): HA 4.264 4.264 4.698 -0.434 RESID 22 (D): C 176.536 176.536 176.605 -0.069 RESID 22 (D): CA 54.927 54.927 52.975 1.952 RESID 22 (D): CB 42.327 42.327 43.335 -1.008 RESID 22 (D): H 7.832 7.832 8.542 -0.710 RESID 23 (Q): N 127.794 127.794 123.761 4.033 RESID 23 (Q): HA 3.990 3.990 4.181 -0.191 RESID 23 (Q): C 178.011 178.011 178.172 -0.161 RESID 23 (Q): CA 58.955 58.955 59.159 -0.204 RESID 23 (Q): CB 27.982 27.982 28.684 -0.702 RESID 23 (Q): H 8.891 8.891 8.925 -0.034 RESID 24 (S): N 115.542 115.542 114.062 1.480 RESID 24 (S): HA 4.298 4.298 4.298 -0.000 RESID 24 (S): C 177.419 177.419 176.091 1.328 RESID 24 (S): CA 61.975 61.975 61.626 0.349 RESID 24 (S): CB 61.975 61.975 63.021 -1.046 RESID 24 (S): H 8.479 8.479 8.867 -0.388 RESID 25 (K): N 123.099 123.099 122.915 0.184 RESID 25 (K): HA 4.179 4.179 4.243 -0.064 RESID 25 (K): C 180.064 180.064 178.834 1.230 RESID 25 (K): CA 58.305 58.305 58.534 -0.229 RESID 25 (K): CB 31.671 31.671 32.028 -0.357 RESID 25 (K): H 7.734 7.734 7.680 0.054 RESID 26 (F): N 123.746 123.746 120.637 3.109 RESID 26 (F): HA 3.850 3.850 3.712 0.138 RESID 26 (F): C 176.469 176.469 176.585 -0.116 RESID 26 (F): CA 61.759 61.759 61.557 0.202 RESID 26 (F): CB 39.163 39.163 38.617 0.546 RESID 26 (F): H 8.414 8.414 8.996 -0.582 RESID 27 (E): N 118.957 118.957 118.141 0.816 RESID 27 (E): HA 3.741 3.741 3.634 0.107 RESID 27 (E): C 178.777 178.777 178.833 -0.056 RESID 27 (E): CA 59.617 59.617 59.254 0.363 RESID 27 (E): CB 28.682 28.682 29.229 -0.547 RESID 27 (E): H 8.497 8.497 7.921 0.576 RESID 28 (E): N 118.812 118.812 118.333 0.479 RESID 28 (E): HA 3.921 3.921 4.047 -0.126 RESID 28 (E): C 179.241 179.241 177.859 1.382 RESID 28 (E): CA 59.245 59.245 58.617 0.627 RESID 28 (E): CB 29.759 29.759 29.497 0.262 RESID 28 (E): H 7.967 7.967 7.852 0.115 RESID 29 (H): N 118.117 118.117 118.694 -0.577 RESID 29 (H): HA 4.143 4.143 4.486 -0.343 RESID 29 (H): C 178.484 178.484 176.943 1.541 RESID 29 (H): CA 60.355 60.355 58.804 1.550 RESID 29 (H): CB 27.061 27.061 30.839 -3.778 RESID 29 (H): H 7.791 7.791 7.543 0.248 RESID 30 (V): N 122.416 122.416 120.558 1.858 RESID 30 (V): HA 3.408 3.408 3.431 -0.023 RESID 30 (V): C 178.303 178.303 177.593 0.710 RESID 30 (V): CA 67.875 67.875 66.336 1.539 RESID 30 (V): CB 31.767 31.767 31.516 0.251 RESID 30 (V): H 8.202 8.202 8.017 0.185 RESID 31 (E): N 115.746 115.746 114.298 1.448 RESID 31 (E): HA 3.725 3.725 3.041 0.684 RESID 31 (E): C 178.071 178.071 176.445 1.626 RESID 31 (E): CA 58.027 58.027 57.406 0.621 RESID 31 (E): CB 28.771 28.771 28.972 -0.201 RESID 31 (E): H 7.969 7.969 7.933 0.036 RESID 32 (S): N 115.845 115.845 112.698 3.147 RESID 32 (S): HA 4.223 4.223 4.222 0.001 RESID 32 (S): C 174.855 174.855 175.217 -0.362 RESID 32 (S): CA 60.645 60.645 59.893 0.752 RESID 32 (S): CB 62.815 62.815 63.517 -0.702 RESID 32 (S): H 7.584 7.584 7.356 0.228 RESID 33 (H): N 118.635 118.635 118.347 0.288 RESID 33 (H): HA 4.449 4.449 4.459 -0.010 RESID 33 (H): C 175.524 175.524 175.978 -0.454 RESID 33 (H): CA 57.026 57.026 58.300 -1.274 RESID 33 (H): CB 29.303 29.303 30.485 -1.182 RESID 33 (H): H 7.286 7.286 7.487 -0.201 RESID 34 (W): N 121.219 121.219 119.617 1.602 RESID 34 (W): HA 4.336 4.336 4.865 -0.529 RESID 34 (W): C 175.644 175.644 176.884 -1.240 RESID 34 (W): CA 58.324 58.324 55.508 2.816 RESID 34 (W): CB 29.262 29.262 28.859 0.403 RESID 34 (W): H 7.949 7.949 7.581 0.368 RESID 35 (K): N 122.872 122.872 123.963 -1.091 RESID 35 (K): HA 4.340 4.340 4.084 0.256 RESID 35 (K): C 175.286 175.286 175.653 -0.367 RESID 35 (K): CA 55.606 55.606 54.589 1.017 RESID 35 (K): CB 33.385 33.385 31.027 2.357 RESID 35 (K): H 8.581 8.581 8.926 -0.345 RESID 36 (V): N 122.386 122.386 125.604 -3.218 RESID 36 (V): HA 4.931 4.931 4.613 0.318 RESID 36 (V): C 176.320 176.320 176.088 0.232 RESID 36 (V): CA 60.355 60.355 60.207 0.148 RESID 36 (V): CB 34.607 34.607 32.588 2.019 RESID 36 (V): H 8.313 8.313 8.172 0.141 RESID 37 (C): N 130.378 130.378 129.807 0.571 RESID 37 (C): HA 4.904 4.904 5.282 -0.378 RESID 37 (C): CA 57.460 57.460 56.523 0.937 RESID 37 (C): CB 30.638 30.638 28.433 2.204 RESID 37 (C): H 9.165 9.165 9.269 -0.104 RESID 38 (P): HA 4.583 4.583 4.391 0.192 RESID 38 (P): C 176.933 176.933 177.473 -0.540 RESID 38 (P): CA 64.220 64.220 65.950 -1.730 RESID 38 (P): CB 32.315 32.315 32.026 0.289 RESID 39 (M): N 119.180 119.180 115.697 3.483 RESID 39 (M): HA 4.534 4.534 4.506 0.028 RESID 39 (M): C 176.454 176.454 177.462 -1.008 RESID 39 (M): CA 55.971 55.971 57.444 -1.473 RESID 39 (M): CB 32.539 32.539 33.473 -0.934 RESID 39 (M): H 9.054 9.054 8.535 0.519 RESID 40 (C): N 118.414 118.414 116.295 2.119 RESID 40 (C): HA 5.023 5.023 4.576 0.447 RESID 40 (C): C 175.288 175.288 175.936 -0.648 RESID 40 (C): CA 58.570 58.570 59.481 -0.911 RESID 40 (C): CB 31.701 31.701 28.372 3.329 RESID 40 (C): H 8.096 8.096 8.048 0.048 RESID 41 (S): N 113.638 113.638 114.816 -1.178 RESID 41 (S): HA 4.291 4.291 4.311 -0.020 RESID 41 (S): C 173.193 173.193 173.014 0.179 RESID 41 (S): CA 60.401 60.401 59.138 1.263 RESID 41 (S): CB 62.177 62.177 62.764 -0.587 RESID 41 (S): H 7.916 7.916 8.559 -0.643 RESID 42 (E): N 124.849 124.849 119.557 5.292 RESID 42 (E): HA 3.919 3.919 4.488 -0.569 RESID 42 (E): C 174.373 174.373 175.142 -0.769 RESID 42 (E): CA 58.350 58.350 55.050 3.300 RESID 42 (E): CB 29.652 29.652 31.655 -2.003 RESID 42 (E): H 8.483 8.483 8.120 0.363 RESID 43 (Q): N 122.061 122.061 122.442 -0.381 RESID 43 (Q): HA 5.042 5.042 4.876 0.166 RESID 43 (Q): C 175.251 175.251 175.032 0.219 RESID 43 (Q): CA 54.394 54.394 54.695 -0.301 RESID 43 (Q): CB 31.222 31.222 30.893 0.329 RESID 43 (Q): H 8.047 8.047 8.636 -0.589 RESID 44 (F): N 122.827 122.827 123.320 -0.493 RESID 44 (F): HA 4.678 4.678 4.712 -0.034 RESID 44 (F): CA 54.994 54.994 55.445 -0.451 RESID 44 (F): CB 39.908 39.908 39.811 0.097 RESID 44 (F): H 9.312 9.312 8.907 0.405 RESID 45 (P): HA 3.531 3.531 4.295 -0.764 RESID 45 (P): CA 61.211 61.211 61.845 -0.634 RESID 45 (P): CB 30.889 30.889 31.127 -0.238 RESID 46 (P): HA 4.164 4.164 4.593 -0.429 RESID 46 (P): C 176.621 176.621 177.588 -0.967 RESID 46 (P): CA 64.451 64.451 65.164 -0.713 RESID 46 (P): CB 31.890 31.890 32.188 -0.298 RESID 47 (D): N 113.411 113.411 116.446 -3.035 RESID 47 (D): HA 4.476 4.476 4.462 0.014 RESID 47 (D): C 175.831 175.831 175.782 0.049 RESID 47 (D): CA 52.883 52.883 54.769 -1.886 RESID 47 (D): CB 39.551 39.551 40.777 -1.226 RESID 47 (D): H 8.028 8.028 8.340 -0.312 RESID 48 (Y): N 122.527 122.527 121.030 1.497 RESID 48 (Y): HA 4.203 4.203 4.369 -0.166 RESID 48 (Y): C 175.189 175.189 174.922 0.267 RESID 48 (Y): CA 58.809 58.809 58.582 0.227 RESID 48 (Y): CB 39.307 39.307 38.693 0.614 RESID 48 (Y): H 7.812 7.812 7.717 0.095 RESID 49 (D): N 125.426 125.426 125.996 -0.570 RESID 49 (D): HA 4.309 4.309 4.563 -0.254 RESID 49 (D): C 176.996 176.996 177.092 -0.096 RESID 49 (D): CA 54.877 54.877 54.555 0.322 RESID 49 (D): CB 42.305 42.305 43.325 -1.020 RESID 49 (D): H 8.012 8.012 8.194 -0.182 RESID 50 (Q): N 126.958 126.958 123.084 3.874 RESID 50 (Q): HA 3.989 3.989 4.199 -0.210 RESID 50 (Q): C 177.779 177.779 178.275 -0.496 RESID 50 (Q): CA 58.918 58.918 59.487 -0.569 RESID 50 (Q): CB 28.258 28.258 28.430 -0.172 RESID 50 (Q): H 8.873 8.873 8.844 0.029 RESID 51 (Q): N 117.767 117.767 117.432 0.335 RESID 51 (Q): HA 4.153 4.153 4.167 -0.014 RESID 51 (Q): C 179.003 179.003 178.075 0.928 RESID 51 (Q): CA 59.130 59.130 57.931 1.198 RESID 51 (Q): CB 28.370 28.370 28.407 -0.037 RESID 51 (Q): H 8.425 8.425 9.020 -0.595 RESID 52 (V): N 122.144 122.144 118.400 3.744 RESID 52 (V): HA 3.563 3.563 3.806 -0.243 RESID 52 (V): C 179.252 179.252 177.476 1.776 RESID 52 (V): CA 66.530 66.530 65.123 1.407 RESID 52 (V): CB 31.615 31.615 31.788 -0.173 RESID 52 (V): H 7.864 7.864 7.093 0.771 RESID 53 (F): N 122.104 122.104 121.966 0.138 RESID 53 (F): HA 3.776 3.776 4.215 -0.439 RESID 53 (F): C 176.497 176.497 177.040 -0.543 RESID 53 (F): CA 61.517 61.517 61.503 0.014 RESID 53 (F): CB 39.103 39.103 39.418 -0.315 RESID 53 (F): H 8.291 8.291 8.873 -0.582 RESID 54 (E): N 118.755 118.755 118.326 0.429 RESID 54 (E): HA 3.690 3.690 3.788 -0.098 RESID 54 (E): C 179.450 179.450 178.975 0.475 RESID 54 (E): CA 59.846 59.846 59.855 -0.009 RESID 54 (E): CB 28.961 28.961 29.169 -0.208 RESID 54 (E): H 8.613 8.613 8.831 -0.218 RESID 55 (R): N 119.023 119.023 117.853 1.170 RESID 55 (R): HA 4.007 4.007 4.141 -0.134 RESID 55 (R): C 178.908 178.908 178.718 0.190 RESID 55 (R): CA 59.150 59.150 57.885 1.265 RESID 55 (R): CB 29.846 29.846 29.544 0.302 RESID 55 (R): H 8.006 8.006 7.942 0.064 RESID 56 (H): N 119.517 119.517 120.750 -1.233 RESID 56 (H): HA 4.112 4.112 4.313 -0.201 RESID 56 (H): C 178.078 178.078 177.896 0.182 RESID 56 (H): CA 60.357 60.357 59.505 0.852 RESID 56 (H): CB 26.817 26.817 29.358 -2.541 RESID 56 (H): H 7.921 7.921 8.061 -0.140 RESID 57 (V): N 121.280 121.280 121.324 -0.044 RESID 57 (V): HA 3.444 3.444 3.767 -0.323 RESID 57 (V): C 177.845 177.845 178.200 -0.355 RESID 57 (V): CA 67.388 67.388 66.393 0.995 RESID 57 (V): CB 31.749 31.749 31.242 0.507 RESID 57 (V): H 8.131 8.131 7.975 0.156 RESID 58 (Q): N 115.274 115.274 116.074 -0.800 RESID 58 (Q): HA 3.998 3.998 4.016 -0.018 RESID 58 (Q): C 178.690 178.690 178.462 0.228 RESID 58 (Q): CA 57.951 57.951 58.155 -0.204 RESID 58 (Q): CB 28.260 28.260 28.084 0.176 RESID 58 (Q): H 7.745 7.745 7.793 -0.048 RESID 59 (T): N 112.271 112.271 112.593 -0.322 RESID 59 (T): HA 4.078 4.078 4.218 -0.140 RESID 59 (T): C 176.280 176.280 176.131 0.149 RESID 59 (T): CA 65.185 65.185 66.141 -0.956 RESID 59 (T): CB 69.186 69.186 69.047 0.138 RESID 59 (T): H 7.658 7.658 7.981 -0.323 RESID 60 (H): N 117.387 117.387 117.321 0.066 RESID 60 (H): HA 4.362 4.362 4.619 -0.257 RESID 60 (H): C 175.307 175.307 176.800 -1.493 RESID 60 (H): CA 57.055 57.055 57.015 0.040 RESID 60 (H): CB 28.186 28.186 29.274 -1.088 RESID 60 (H): H 7.226 7.226 7.827 -0.601 RESID 61 (F): N 118.105 118.105 119.167 -1.062 RESID 61 (F): HA 4.647 4.647 4.343 0.304 RESID 61 (F): C 175.798 175.798 176.668 -0.870 RESID 61 (F): CA 57.751 57.751 60.549 -2.798 RESID 61 (F): CB 39.569 39.569 39.144 0.425 RESID 61 (F): H 7.601 7.601 7.963 -0.362 RESID 62 (D): N 120.979 120.979 118.917 2.062 RESID 62 (D): HA 4.577 4.577 4.595 -0.018 RESID 62 (D): C 176.531 176.531 177.157 -0.626 RESID 62 (D): CA 54.888 54.888 56.275 -1.387 RESID 62 (D): CB 41.210 41.210 42.068 -0.858 RESID 62 (D): H 8.021 8.021 7.661 0.360 RESID 63 (Q): N 120.043 120.043 114.930 5.113 RESID 63 (Q): HA 4.271 4.271 3.989 0.282 RESID 63 (Q): C 175.955 175.955 174.558 1.397 RESID 63 (Q): CA 56.147 56.147 57.025 -0.878 RESID 63 (Q): CB 29.184 29.184 26.866 2.318 RESID 63 (Q): H 8.274 8.274 8.729 -0.455 RESID 64 (N): N 119.150 119.150 112.391 6.759 RESID 64 (N): HA 4.668 4.668 4.527 0.141 RESID 64 (N): C 175.159 175.159 175.086 0.073 RESID 64 (N): CA 53.645 53.645 54.306 -0.661 RESID 64 (N): CB 38.855 38.855 36.854 2.001 RESID 64 (N): H 8.406 8.406 8.160 0.246 RESID 65 (V): N 119.684 119.684 117.740 1.944 RESID 65 (V): HA 4.039 4.039 3.992 0.047 RESID 65 (V): C 175.835 175.835 175.453 0.382 RESID 65 (V): CA 62.523 62.523 63.359 -0.836 RESID 65 (V): CB 32.584 32.584 32.748 -0.164 RESID 65 (V): H 7.904 7.904 7.733 0.171 RESID 66 (L): N 124.819 124.819 121.567 3.252 RESID 66 (L): HA 4.267 4.267 4.313 -0.046 RESID 66 (L): C 176.316 176.316 176.127 0.189 RESID 66 (L): CA 54.899 54.899 55.179 -0.280 RESID 66 (L): CB 42.404 42.404 39.685 2.719 RESID 66 (L): H 8.115 8.115 7.841 0.274 RESID 67 (N): N 119.012 119.012 122.708 -3.696 RESID 67 (N): HA 4.635 4.635 4.770 -0.135 RESID 67 (N): C 174.316 174.316 176.028 -1.712 RESID 67 (N): CA 52.964 52.964 54.325 -1.361 RESID 67 (N): CB 39.576 39.576 39.618 -0.042 RESID 67 (N): H 8.057 8.057 8.149 -0.092 RESID 68 (F): N 121.187 121.187 120.046 1.141 RESID 68 (F): HA 4.654 4.654 4.508 0.146 RESID 68 (F): C 174.610 174.610 175.982 -1.372 RESID 68 (F): CA 57.397 57.397 59.139 -1.742 RESID 68 (F): CB 39.724 39.724 39.680 0.044 RESID 68 (F): H 8.208 8.208 8.589 -0.381 N HA C CA CB H RESID 3 (H): 0.650 -0.170 -0.096 0.799 -1.277 0.200 RESID 4 (M): -1.990 0.041 -0.390 1.170 1.070 -0.355 RESID 5 (D): -0.861 0.298 1.372 -0.917 -0.818 -0.083 RESID 6 (V): 1.077 0.070 0.379 -1.480 -0.380 -0.024 RESID 7 (H): -0.160 -0.312 0.294 0.757 2.102 0.264 RESID 8 (K): -1.974 -0.258 -0.550 0.904 0.680 0.647 RESID 9 (K): 2.769 -0.214 0.018 0.576 0.953 0.066 RESID 10 (C): 4.724 -0.061 ----- 0.406 3.606 0.146 RESID 11 (P): ----- 0.190 1.077 -0.990 0.719 ----- RESID 12 (L): 3.643 -0.067 -1.691 -0.778 2.183 1.469 RESID 13 (C): 6.203 0.208 -1.700 0.726 1.242 0.391 RESID 14 (E): -4.330 0.013 0.641 0.599 1.610 -0.133 RESID 15 (L): 4.679 -0.350 -0.819 2.129 0.207 1.088 RESID 16 (M): -3.969 0.149 0.247 -1.490 1.123 -0.418 RESID 17 (F): -5.784 -0.358 ----- -0.132 0.782 0.018 RESID 18 (P): ----- -0.410 ----- 0.782 -1.121 ----- RESID 19 (P): ----- -0.103 1.103 0.915 1.189 ----- RESID 20 (N): -3.288 -0.236 -0.248 0.147 -2.543 -0.015 RESID 21 (Y): 1.358 -0.534 0.459 2.177 -0.184 0.043 RESID 22 (D): 4.342 -0.434 -0.069 1.952 -1.008 -0.710 RESID 23 (Q): 4.033 -0.191 -0.161 -0.204 -0.702 -0.034 RESID 24 (S): 1.480 -0.000 1.328 0.349 -1.046 -0.388 RESID 25 (K): 0.184 -0.064 1.230 -0.229 -0.357 0.054 RESID 26 (F): 3.109 0.138 -0.116 0.202 0.546 -0.582 RESID 27 (E): 0.816 0.107 -0.056 0.363 -0.547 0.576 RESID 28 (E): 0.479 -0.126 1.382 0.627 0.262 0.115 RESID 29 (H): -0.577 -0.343 1.541 1.550 -3.778 0.248 RESID 30 (V): 1.858 -0.023 0.710 1.539 0.251 0.185 RESID 31 (E): 1.448 0.684 1.626 0.621 -0.201 0.036 RESID 32 (S): 3.147 0.001 -0.362 0.752 -0.702 0.228 RESID 33 (H): 0.288 -0.010 -0.454 -1.274 -1.182 -0.201 RESID 34 (W): 1.602 -0.529 -1.240 2.816 0.403 0.368 RESID 35 (K): -1.091 0.256 -0.367 1.017 2.357 -0.345 RESID 36 (V): -3.218 0.318 0.232 0.148 2.019 0.141 RESID 37 (C): 0.571 -0.378 ----- 0.937 2.204 -0.104 RESID 38 (P): ----- 0.192 -0.540 -1.730 0.289 ----- RESID 39 (M): 3.483 0.028 -1.008 -1.473 -0.934 0.519 RESID 40 (C): 2.119 0.447 -0.648 -0.911 3.329 0.048 RESID 41 (S): -1.178 -0.020 0.179 1.263 -0.587 -0.643 RESID 42 (E): 5.292 -0.569 -0.769 3.300 -2.003 0.363 RESID 43 (Q): -0.381 0.166 0.219 -0.301 0.329 -0.589 RESID 44 (F): -0.493 -0.034 ----- -0.451 0.097 0.405 RESID 45 (P): ----- -0.764 ----- -0.634 -0.238 ----- RESID 46 (P): ----- -0.429 -0.967 -0.713 -0.298 ----- RESID 47 (D): -3.035 0.014 0.049 -1.886 -1.226 -0.312 RESID 48 (Y): 1.497 -0.166 0.267 0.227 0.614 0.095 RESID 49 (D): -0.570 -0.254 -0.096 0.322 -1.020 -0.182 RESID 50 (Q): 3.874 -0.210 -0.496 -0.569 -0.172 0.029 RESID 51 (Q): 0.335 -0.014 0.928 1.198 -0.037 -0.595 RESID 52 (V): 3.744 -0.243 1.776 1.407 -0.173 0.771 RESID 53 (F): 0.138 -0.439 -0.543 0.014 -0.315 -0.582 RESID 54 (E): 0.429 -0.098 0.475 -0.009 -0.208 -0.218 RESID 55 (R): 1.170 -0.134 0.190 1.265 0.302 0.064 RESID 56 (H): -1.233 -0.201 0.182 0.852 -2.541 -0.140 RESID 57 (V): -0.044 -0.323 -0.355 0.995 0.507 0.156 RESID 58 (Q): -0.800 -0.018 0.228 -0.204 0.176 -0.048 RESID 59 (T): -0.322 -0.140 0.149 -0.956 0.138 -0.323 RESID 60 (H): 0.066 -0.257 -1.493 0.040 -1.088 -0.601 RESID 61 (F): -1.062 0.304 -0.870 -2.798 0.425 -0.362 RESID 62 (D): 2.062 -0.018 -0.626 -1.387 -0.858 0.360 RESID 63 (Q): 5.113 0.282 1.397 -0.878 2.318 -0.455 RESID 64 (N): 6.759 0.141 0.073 -0.661 2.001 0.246 RESID 65 (V): 1.944 0.047 0.382 -0.836 -0.164 0.171 RESID 66 (L): 3.252 -0.046 0.189 -0.280 2.719 0.274 RESID 67 (N): -3.696 -0.135 -1.712 -1.361 -0.042 -0.092 RESID 68 (F): 1.141 0.146 -1.372 -1.742 0.044 -0.381 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 60 Average Difference: -0.847 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 67 Average Difference: 0.084 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 61 Average Difference: -0.019 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 67 Average Difference: -0.134 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.355 ppm Count: 67 Average Difference: -0.156 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 60 Average Difference: -0.014 +/- 0.418 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.713 -0.282 RESID 2 (P): C 176.542 176.542 176.634 -0.092 RESID 2 (P): CA 62.968 62.968 62.436 0.532 RESID 2 (P): CB 32.299 32.299 32.947 -0.648 RESID 3 (H): N 119.528 119.528 118.374 1.154 RESID 3 (H): HA 4.643 4.643 4.467 0.176 RESID 3 (H): C 174.598 174.598 174.859 -0.261 RESID 3 (H): CA 55.726 55.726 57.363 -1.637 RESID 3 (H): CB 29.495 29.495 30.554 -1.059 RESID 3 (H): H 8.651 8.651 8.464 0.187 RESID 4 (M): N 122.541 122.541 120.259 2.282 RESID 4 (M): HA 4.474 4.474 4.416 0.058 RESID 4 (M): C 175.419 175.419 174.700 0.719 RESID 4 (M): CA 55.207 55.207 54.372 0.835 RESID 4 (M): CB 33.158 33.158 34.328 -1.170 RESID 4 (M): H 8.403 8.403 7.652 0.751 RESID 5 (D): N 122.333 122.333 126.225 -3.892 RESID 5 (D): HA 4.625 4.625 4.354 0.271 RESID 5 (D): C 175.734 175.734 175.457 0.277 RESID 5 (D): CA 54.259 54.259 54.539 -0.280 RESID 5 (D): CB 41.323 41.323 41.209 0.114 RESID 5 (D): H 8.513 8.513 8.721 -0.208 RESID 6 (V): N 118.762 118.762 125.026 -6.264 RESID 6 (V): HA 4.145 4.145 4.291 -0.146 RESID 6 (V): C 175.686 175.686 175.173 0.513 RESID 6 (V): CA 61.855 61.855 60.739 1.116 RESID 6 (V): CB 32.997 32.997 31.079 1.918 RESID 6 (V): H 8.011 8.011 7.728 0.283 RESID 7 (H): N 121.430 121.430 118.799 2.631 RESID 7 (H): HA 4.499 4.499 4.570 -0.071 RESID 7 (H): C 174.456 174.456 175.492 -1.036 RESID 7 (H): CA 56.097 56.097 56.328 -0.231 RESID 7 (H): CB 30.624 30.624 30.046 0.578 RESID 7 (H): H 8.323 8.323 7.714 0.609 RESID 8 (K): N 122.591 122.591 121.669 0.922 RESID 8 (K): HA 4.321 4.321 3.922 0.399 RESID 8 (K): C 174.443 174.443 174.963 -0.520 RESID 8 (K): CA 55.896 55.896 54.444 1.452 RESID 8 (K): CB 33.984 33.984 29.438 4.546 RESID 8 (K): H 8.515 8.515 8.069 0.446 RESID 9 (K): N 124.787 124.787 121.957 2.830 RESID 9 (K): HA 5.178 5.178 5.185 -0.007 RESID 9 (K): C 176.374 176.374 176.747 -0.373 RESID 9 (K): CA 54.570 54.570 54.909 -0.339 RESID 9 (K): CB 35.487 35.487 34.161 1.325 RESID 9 (K): H 8.383 8.383 8.045 0.338 RESID 10 (C): N 129.698 129.698 126.771 2.927 RESID 10 (C): HA 4.816 4.816 4.809 0.007 RESID 10 (C): CA 57.960 57.960 57.241 0.719 RESID 10 (C): CB 30.731 30.731 26.617 4.114 RESID 10 (C): H 8.999 8.999 9.085 -0.086 RESID 11 (P): HA 4.582 4.582 4.426 0.156 RESID 11 (P): C 177.219 177.219 176.420 0.799 RESID 11 (P): CA 64.201 64.201 65.189 -0.988 RESID 11 (P): CB 32.321 32.321 31.359 0.962 RESID 12 (L): N 121.846 121.846 116.981 4.865 RESID 12 (L): HA 4.406 4.406 4.493 -0.087 RESID 12 (L): C 176.492 176.492 177.627 -1.135 RESID 12 (L): CA 55.144 55.144 55.514 -0.370 RESID 12 (L): CB 43.242 43.242 42.624 0.618 RESID 12 (L): H 9.347 9.347 7.951 1.396 RESID 13 (C): N 119.509 119.509 113.401 6.108 RESID 13 (C): HA 4.941 4.941 4.798 0.143 RESID 13 (C): C 173.792 173.792 175.743 -1.951 RESID 13 (C): CA 58.541 58.541 57.625 0.916 RESID 13 (C): CB 30.889 30.889 30.163 0.726 RESID 13 (C): H 7.879 7.879 7.967 -0.088 RESID 14 (E): N 114.443 114.443 118.300 -3.857 RESID 14 (E): HA 4.164 4.164 4.051 0.113 RESID 14 (E): C 175.831 175.831 175.613 0.218 RESID 14 (E): CA 57.399 57.399 57.141 0.258 RESID 14 (E): CB 28.737 28.737 27.398 1.339 RESID 14 (E): H 8.112 8.112 8.800 -0.688 RESID 15 (L): N 124.338 124.338 121.123 3.215 RESID 15 (L): HA 3.868 3.868 4.272 -0.404 RESID 15 (L): C 174.900 174.900 176.269 -1.369 RESID 15 (L): CA 57.105 57.105 55.520 1.585 RESID 15 (L): CB 43.170 43.170 43.062 0.108 RESID 15 (L): H 8.403 8.403 7.407 0.996 RESID 16 (M): N 121.138 121.138 124.889 -3.751 RESID 16 (M): HA 4.964 4.964 4.616 0.348 RESID 16 (M): C 175.457 175.457 175.268 0.189 RESID 16 (M): CA 53.699 53.699 55.488 -1.789 RESID 16 (M): CB 34.779 34.779 34.190 0.589 RESID 16 (M): H 7.738 7.738 8.145 -0.407 RESID 17 (F): N 122.417 122.417 125.779 -3.362 RESID 17 (F): HA 4.534 4.534 4.919 -0.385 RESID 17 (F): CA 55.570 55.570 55.449 0.121 RESID 17 (F): CB 39.801 39.801 39.118 0.683 RESID 17 (F): H 8.868 8.868 8.303 0.565 RESID 18 (P): HA 4.557 4.557 4.905 -0.348 RESID 18 (P): CA 61.596 61.596 60.960 0.636 RESID 18 (P): CB 31.065 31.065 32.099 -1.034 RESID 19 (P): HA 4.221 4.221 4.577 -0.356 RESID 19 (P): C 176.899 176.899 175.655 1.244 RESID 19 (P): CA 64.173 64.173 63.811 0.362 RESID 19 (P): CB 31.830 31.830 30.614 1.216 RESID 20 (N): N 113.731 113.731 117.395 -3.664 RESID 20 (N): HA 4.561 4.561 4.762 -0.201 RESID 20 (N): C 174.737 174.737 174.932 -0.195 RESID 20 (N): CA 52.884 52.884 53.090 -0.206 RESID 20 (N): CB 37.271 37.271 39.989 -2.718 RESID 20 (N): H 8.330 8.330 8.471 -0.141 RESID 21 (Y): N 121.548 121.548 121.207 0.341 RESID 21 (Y): HA 4.204 4.204 4.682 -0.478 RESID 21 (Y): C 174.916 174.916 174.762 0.154 RESID 21 (Y): CA 58.941 58.941 57.200 1.741 RESID 21 (Y): CB 39.454 39.454 39.375 0.079 RESID 21 (Y): H 7.666 7.666 7.936 -0.270 RESID 22 (D): N 126.191 126.191 121.065 5.126 RESID 22 (D): HA 4.264 4.264 4.538 -0.274 RESID 22 (D): C 176.536 176.536 176.286 0.250 RESID 22 (D): CA 54.927 54.927 52.663 2.264 RESID 22 (D): CB 42.327 42.327 43.027 -0.700 RESID 22 (D): H 7.832 7.832 8.438 -0.606 RESID 23 (Q): N 127.794 127.794 123.410 4.384 RESID 23 (Q): HA 3.990 3.990 4.290 -0.300 RESID 23 (Q): C 178.011 178.011 177.987 0.024 RESID 23 (Q): CA 58.955 58.955 59.179 -0.224 RESID 23 (Q): CB 27.982 27.982 29.066 -1.084 RESID 23 (Q): H 8.891 8.891 8.803 0.088 RESID 24 (S): N 115.542 115.542 114.584 0.958 RESID 24 (S): HA 4.298 4.298 4.267 0.031 RESID 24 (S): C 177.419 177.419 176.043 1.376 RESID 24 (S): CA 61.975 61.975 61.760 0.215 RESID 24 (S): CB 61.975 61.975 63.101 -1.126 RESID 24 (S): H 8.479 8.479 8.780 -0.301 RESID 25 (K): N 123.099 123.099 122.143 0.956 RESID 25 (K): HA 4.179 4.179 4.191 -0.012 RESID 25 (K): C 180.064 180.064 178.650 1.414 RESID 25 (K): CA 58.305 58.305 57.895 0.410 RESID 25 (K): CB 31.671 31.671 31.860 -0.189 RESID 25 (K): H 7.734 7.734 7.710 0.024 RESID 26 (F): N 123.746 123.746 121.671 2.075 RESID 26 (F): HA 3.850 3.850 3.794 0.056 RESID 26 (F): C 176.469 176.469 176.970 -0.501 RESID 26 (F): CA 61.759 61.759 61.108 0.651 RESID 26 (F): CB 39.163 39.163 38.617 0.546 RESID 26 (F): H 8.414 8.414 8.280 0.134 RESID 27 (E): N 118.957 118.957 118.169 0.788 RESID 27 (E): HA 3.741 3.741 3.594 0.147 RESID 27 (E): C 178.777 178.777 178.510 0.267 RESID 27 (E): CA 59.617 59.617 59.483 0.134 RESID 27 (E): CB 28.682 28.682 29.231 -0.549 RESID 27 (E): H 8.497 8.497 7.793 0.704 RESID 28 (E): N 118.812 118.812 117.435 1.377 RESID 28 (E): HA 3.921 3.921 4.040 -0.119 RESID 28 (E): C 179.241 179.241 177.705 1.536 RESID 28 (E): CA 59.245 59.245 58.759 0.486 RESID 28 (E): CB 29.759 29.759 29.430 0.329 RESID 28 (E): H 7.967 7.967 7.728 0.239 RESID 29 (H): N 118.117 118.117 118.456 -0.339 RESID 29 (H): HA 4.143 4.143 4.368 -0.225 RESID 29 (H): C 178.484 178.484 177.102 1.382 RESID 29 (H): CA 60.355 60.355 57.898 2.458 RESID 29 (H): CB 27.061 27.061 30.827 -3.766 RESID 29 (H): H 7.791 7.791 7.325 0.466 RESID 30 (V): N 122.416 122.416 120.251 2.165 RESID 30 (V): HA 3.408 3.408 3.586 -0.178 RESID 30 (V): C 178.303 178.303 178.752 -0.449 RESID 30 (V): CA 67.875 67.875 66.132 1.744 RESID 30 (V): CB 31.767 31.767 31.674 0.093 RESID 30 (V): H 8.202 8.202 7.770 0.432 RESID 31 (E): N 115.746 115.746 117.786 -2.040 RESID 31 (E): HA 3.725 3.725 3.749 -0.024 RESID 31 (E): C 178.071 178.071 177.813 0.258 RESID 31 (E): CA 58.027 58.027 58.081 -0.054 RESID 31 (E): CB 28.771 28.771 28.763 0.008 RESID 31 (E): H 7.969 7.969 8.409 -0.440 RESID 32 (S): N 115.845 115.845 113.658 2.187 RESID 32 (S): HA 4.223 4.223 4.361 -0.138 RESID 32 (S): C 174.855 174.855 175.493 -0.638 RESID 32 (S): CA 60.645 60.645 59.457 1.188 RESID 32 (S): CB 62.815 62.815 63.243 -0.429 RESID 32 (S): H 7.584 7.584 7.490 0.094 RESID 33 (H): N 118.635 118.635 119.348 -0.713 RESID 33 (H): HA 4.449 4.449 4.655 -0.206 RESID 33 (H): C 175.524 175.524 175.776 -0.252 RESID 33 (H): CA 57.026 57.026 57.924 -0.898 RESID 33 (H): CB 29.303 29.303 30.473 -1.169 RESID 33 (H): H 7.286 7.286 7.787 -0.501 RESID 34 (W): N 121.219 121.219 120.474 0.745 RESID 34 (W): HA 4.336 4.336 4.920 -0.584 RESID 34 (W): C 175.644 175.644 176.659 -1.015 RESID 34 (W): CA 58.324 58.324 56.899 1.425 RESID 34 (W): CB 29.262 29.262 29.067 0.195 RESID 34 (W): H 7.949 7.949 7.686 0.263 RESID 35 (K): N 122.872 122.872 124.203 -1.331 RESID 35 (K): HA 4.340 4.340 4.190 0.150 RESID 35 (K): C 175.286 175.286 175.718 -0.432 RESID 35 (K): CA 55.606 55.606 55.115 0.491 RESID 35 (K): CB 33.385 33.385 31.313 2.072 RESID 35 (K): H 8.581 8.581 8.584 -0.003 RESID 36 (V): N 122.386 122.386 125.576 -3.190 RESID 36 (V): HA 4.931 4.931 4.693 0.238 RESID 36 (V): C 176.320 176.320 175.871 0.449 RESID 36 (V): CA 60.355 60.355 60.235 0.120 RESID 36 (V): CB 34.607 34.607 33.154 1.454 RESID 36 (V): H 8.313 8.313 8.207 0.106 RESID 37 (C): N 130.378 130.378 128.893 1.485 RESID 37 (C): HA 4.904 4.904 5.303 -0.399 RESID 37 (C): CA 57.460 57.460 56.673 0.787 RESID 37 (C): CB 30.638 30.638 28.345 2.293 RESID 37 (C): H 9.165 9.165 9.361 -0.196 RESID 38 (P): HA 4.583 4.583 4.495 0.088 RESID 38 (P): C 176.933 176.933 176.530 0.403 RESID 38 (P): CA 64.220 64.220 65.228 -1.008 RESID 38 (P): CB 32.315 32.315 32.010 0.305 RESID 39 (M): N 119.180 119.180 113.869 5.311 RESID 39 (M): HA 4.534 4.534 4.628 -0.094 RESID 39 (M): C 176.454 176.454 176.795 -0.341 RESID 39 (M): CA 55.971 55.971 56.068 -0.097 RESID 39 (M): CB 32.539 32.539 34.071 -1.532 RESID 39 (M): H 9.054 9.054 7.601 1.453 RESID 40 (C): N 118.414 118.414 117.550 0.864 RESID 40 (C): HA 5.023 5.023 4.727 0.296 RESID 40 (C): C 175.288 175.288 175.484 -0.196 RESID 40 (C): CA 58.570 58.570 58.203 0.367 RESID 40 (C): CB 31.701 31.701 28.723 2.978 RESID 40 (C): H 8.096 8.096 7.921 0.175 RESID 41 (S): N 113.638 113.638 113.942 -0.304 RESID 41 (S): HA 4.291 4.291 4.322 -0.031 RESID 41 (S): C 173.193 173.193 173.136 0.057 RESID 41 (S): CA 60.401 60.401 60.111 0.290 RESID 41 (S): CB 62.177 62.177 62.253 -0.076 RESID 41 (S): H 7.916 7.916 8.473 -0.557 RESID 42 (E): N 124.849 124.849 120.069 4.780 RESID 42 (E): HA 3.919 3.919 4.499 -0.580 RESID 42 (E): C 174.373 174.373 175.183 -0.810 RESID 42 (E): CA 58.350 58.350 55.036 3.314 RESID 42 (E): CB 29.652 29.652 31.245 -1.593 RESID 42 (E): H 8.483 8.483 8.196 0.287 RESID 43 (Q): N 122.061 122.061 122.961 -0.900 RESID 43 (Q): HA 5.042 5.042 4.812 0.230 RESID 43 (Q): C 175.251 175.251 175.360 -0.109 RESID 43 (Q): CA 54.394 54.394 55.127 -0.733 RESID 43 (Q): CB 31.222 31.222 30.399 0.823 RESID 43 (Q): H 8.047 8.047 8.748 -0.701 RESID 44 (F): N 122.827 122.827 124.199 -1.372 RESID 44 (F): HA 4.678 4.678 4.708 -0.030 RESID 44 (F): CA 54.994 54.994 55.721 -0.727 RESID 44 (F): CB 39.908 39.908 39.120 0.788 RESID 44 (F): H 9.312 9.312 9.089 0.223 RESID 45 (P): HA 3.531 3.531 3.380 0.151 RESID 45 (P): CA 61.211 61.211 61.430 -0.219 RESID 45 (P): CB 30.889 30.889 30.313 0.576 RESID 46 (P): HA 4.164 4.164 4.397 -0.233 RESID 46 (P): C 176.621 176.621 177.561 -0.940 RESID 46 (P): CA 64.451 64.451 65.385 -0.934 RESID 46 (P): CB 31.890 31.890 31.526 0.364 RESID 47 (D): N 113.411 113.411 114.265 -0.854 RESID 47 (D): HA 4.476 4.476 4.446 0.030 RESID 47 (D): C 175.831 175.831 175.230 0.601 RESID 47 (D): CA 52.883 52.883 53.638 -0.755 RESID 47 (D): CB 39.551 39.551 39.086 0.465 RESID 47 (D): H 8.028 8.028 8.556 -0.528 RESID 48 (Y): N 122.527 122.527 121.916 0.611 RESID 48 (Y): HA 4.203 4.203 4.290 -0.087 RESID 48 (Y): C 175.189 175.189 174.432 0.757 RESID 48 (Y): CA 58.809 58.809 58.843 -0.034 RESID 48 (Y): CB 39.307 39.307 39.114 0.193 RESID 48 (Y): H 7.812 7.812 7.596 0.216 RESID 49 (D): N 125.426 125.426 125.034 0.392 RESID 49 (D): HA 4.309 4.309 4.613 -0.304 RESID 49 (D): C 176.996 176.996 177.072 -0.076 RESID 49 (D): CA 54.877 54.877 53.963 0.914 RESID 49 (D): CB 42.305 42.305 43.324 -1.019 RESID 49 (D): H 8.012 8.012 8.216 -0.204 RESID 50 (Q): N 126.958 126.958 125.608 1.350 RESID 50 (Q): HA 3.989 3.989 4.051 -0.062 RESID 50 (Q): C 177.779 177.779 177.981 -0.202 RESID 50 (Q): CA 58.918 58.918 58.815 0.103 RESID 50 (Q): CB 28.258 28.258 28.584 -0.327 RESID 50 (Q): H 8.873 8.873 8.806 0.067 RESID 51 (Q): N 117.767 117.767 118.461 -0.694 RESID 51 (Q): HA 4.153 4.153 4.169 -0.016 RESID 51 (Q): C 179.003 179.003 178.571 0.432 RESID 51 (Q): CA 59.130 59.130 58.542 0.588 RESID 51 (Q): CB 28.370 28.370 28.537 -0.167 RESID 51 (Q): H 8.425 8.425 8.812 -0.387 RESID 52 (V): N 122.144 122.144 120.161 1.983 RESID 52 (V): HA 3.563 3.563 3.615 -0.052 RESID 52 (V): C 179.252 179.252 178.013 1.239 RESID 52 (V): CA 66.530 66.530 65.918 0.612 RESID 52 (V): CB 31.615 31.615 31.420 0.195 RESID 52 (V): H 7.864 7.864 7.521 0.343 RESID 53 (F): N 122.104 122.104 120.734 1.370 RESID 53 (F): HA 3.776 3.776 4.209 -0.433 RESID 53 (F): C 176.497 176.497 177.036 -0.539 RESID 53 (F): CA 61.517 61.517 60.936 0.581 RESID 53 (F): CB 39.103 39.103 39.102 0.001 RESID 53 (F): H 8.291 8.291 8.664 -0.373 RESID 54 (E): N 118.755 118.755 119.394 -0.639 RESID 54 (E): HA 3.690 3.690 3.913 -0.223 RESID 54 (E): C 179.450 179.450 179.377 0.073 RESID 54 (E): CA 59.846 59.846 59.789 0.057 RESID 54 (E): CB 28.961 28.961 28.804 0.157 RESID 54 (E): H 8.613 8.613 8.393 0.220 RESID 55 (R): N 119.023 119.023 118.239 0.784 RESID 55 (R): HA 4.007 4.007 4.154 -0.147 RESID 55 (R): C 178.908 178.908 178.914 -0.006 RESID 55 (R): CA 59.150 59.150 58.224 0.926 RESID 55 (R): CB 29.846 29.846 29.759 0.087 RESID 55 (R): H 8.006 8.006 7.754 0.252 RESID 56 (H): N 119.517 119.517 119.871 -0.354 RESID 56 (H): HA 4.112 4.112 4.245 -0.133 RESID 56 (H): C 178.078 178.078 177.300 0.778 RESID 56 (H): CA 60.357 60.357 59.359 0.998 RESID 56 (H): CB 26.817 26.817 29.466 -2.649 RESID 56 (H): H 7.921 7.921 7.648 0.273 RESID 57 (V): N 121.280 121.280 119.139 2.141 RESID 57 (V): HA 3.444 3.444 3.650 -0.206 RESID 57 (V): C 177.845 177.845 178.391 -0.546 RESID 57 (V): CA 67.388 67.388 65.216 2.172 RESID 57 (V): CB 31.749 31.749 31.474 0.275 RESID 57 (V): H 8.131 8.131 7.959 0.172 RESID 58 (Q): N 115.274 115.274 115.619 -0.345 RESID 58 (Q): HA 3.998 3.998 4.434 -0.436 RESID 58 (Q): C 178.690 178.690 177.690 1.000 RESID 58 (Q): CA 57.951 57.951 57.374 0.577 RESID 58 (Q): CB 28.260 28.260 28.486 -0.226 RESID 58 (Q): H 7.745 7.745 8.264 -0.519 RESID 59 (T): N 112.271 112.271 116.240 -3.969 RESID 59 (T): HA 4.078 4.078 4.234 -0.156 RESID 59 (T): C 176.280 176.280 176.315 -0.035 RESID 59 (T): CA 65.185 65.185 64.275 0.910 RESID 59 (T): CB 69.186 69.186 68.883 0.303 RESID 59 (T): H 7.658 7.658 7.870 -0.212 RESID 60 (H): N 117.387 117.387 119.452 -2.065 RESID 60 (H): HA 4.362 4.362 4.513 -0.151 RESID 60 (H): C 175.307 175.307 176.590 -1.283 RESID 60 (H): CA 57.055 57.055 57.904 -0.849 RESID 60 (H): CB 28.186 28.186 29.302 -1.116 RESID 60 (H): H 7.226 7.226 7.743 -0.517 RESID 61 (F): N 118.105 118.105 116.764 1.341 RESID 61 (F): HA 4.647 4.647 4.462 0.185 RESID 61 (F): C 175.798 175.798 176.736 -0.938 RESID 61 (F): CA 57.751 57.751 59.732 -1.981 RESID 61 (F): CB 39.569 39.569 39.421 0.148 RESID 61 (F): H 7.601 7.601 7.762 -0.161 RESID 62 (D): N 120.979 120.979 117.189 3.790 RESID 62 (D): HA 4.577 4.577 4.602 -0.025 RESID 62 (D): C 176.531 176.531 177.637 -1.106 RESID 62 (D): CA 54.888 54.888 56.313 -1.425 RESID 62 (D): CB 41.210 41.210 42.175 -0.965 RESID 62 (D): H 8.021 8.021 7.892 0.129 RESID 63 (Q): N 120.043 120.043 114.011 6.032 RESID 63 (Q): HA 4.271 4.271 4.027 0.244 RESID 63 (Q): C 175.955 175.955 175.657 0.298 RESID 63 (Q): CA 56.147 56.147 57.606 -1.459 RESID 63 (Q): CB 29.184 29.184 26.411 2.773 RESID 63 (Q): H 8.274 8.274 8.492 -0.218 RESID 64 (N): N 119.150 119.150 113.608 5.542 RESID 64 (N): HA 4.668 4.668 4.401 0.267 RESID 64 (N): C 175.159 175.159 175.124 0.035 RESID 64 (N): CA 53.645 53.645 54.738 -1.093 RESID 64 (N): CB 38.855 38.855 37.865 0.990 RESID 64 (N): H 8.406 8.406 8.855 -0.449 RESID 65 (V): N 119.684 119.684 109.855 9.829 RESID 65 (V): HA 4.039 4.039 3.573 0.466 RESID 65 (V): C 175.835 175.835 174.853 0.982 RESID 65 (V): CA 62.523 62.523 64.377 -1.854 RESID 65 (V): CB 32.584 32.584 29.748 2.836 RESID 65 (V): H 7.904 7.904 7.848 0.056 RESID 66 (L): N 124.819 124.819 122.501 2.318 RESID 66 (L): HA 4.267 4.267 4.388 -0.121 RESID 66 (L): C 176.316 176.316 175.353 0.963 RESID 66 (L): CA 54.899 54.899 53.917 0.982 RESID 66 (L): CB 42.404 42.404 42.722 -0.318 RESID 66 (L): H 8.115 8.115 7.690 0.425 RESID 67 (N): N 119.012 119.012 120.275 -1.263 RESID 67 (N): HA 4.635 4.635 4.841 -0.206 RESID 67 (N): C 174.316 174.316 174.361 -0.045 RESID 67 (N): CA 52.964 52.964 52.269 0.695 RESID 67 (N): CB 39.576 39.576 39.224 0.352 RESID 67 (N): H 8.057 8.057 8.310 -0.253 RESID 68 (F): N 121.187 121.187 120.427 0.760 RESID 68 (F): HA 4.654 4.654 4.709 -0.055 RESID 68 (F): C 174.610 174.610 175.626 -1.016 RESID 68 (F): CA 57.397 57.397 58.202 -0.805 RESID 68 (F): CB 39.724 39.724 39.426 0.298 RESID 68 (F): H 8.208 8.208 8.798 -0.590 N HA C CA CB H RESID 3 (H): 1.154 0.176 -0.261 -1.637 -1.059 0.187 RESID 4 (M): 2.282 0.058 0.719 0.835 -1.170 0.751 RESID 5 (D): -3.892 0.271 0.277 -0.280 0.114 -0.208 RESID 6 (V): -6.264 -0.146 0.513 1.116 1.918 0.283 RESID 7 (H): 2.631 -0.071 -1.036 -0.231 0.578 0.609 RESID 8 (K): 0.922 0.399 -0.520 1.452 4.546 0.446 RESID 9 (K): 2.830 -0.007 -0.373 -0.339 1.325 0.338 RESID 10 (C): 2.927 0.007 ----- 0.719 4.114 -0.086 RESID 11 (P): ----- 0.156 0.799 -0.988 0.962 ----- RESID 12 (L): 4.865 -0.087 -1.135 -0.370 0.618 1.396 RESID 13 (C): 6.108 0.143 -1.951 0.916 0.726 -0.088 RESID 14 (E): -3.857 0.113 0.218 0.258 1.339 -0.688 RESID 15 (L): 3.215 -0.404 -1.369 1.585 0.108 0.996 RESID 16 (M): -3.751 0.348 0.189 -1.789 0.589 -0.407 RESID 17 (F): -3.362 -0.385 ----- 0.121 0.683 0.565 RESID 18 (P): ----- -0.348 ----- 0.636 -1.034 ----- RESID 19 (P): ----- -0.356 1.244 0.362 1.216 ----- RESID 20 (N): -3.664 -0.201 -0.195 -0.206 -2.718 -0.141 RESID 21 (Y): 0.341 -0.478 0.154 1.741 0.079 -0.270 RESID 22 (D): 5.126 -0.274 0.250 2.264 -0.700 -0.606 RESID 23 (Q): 4.384 -0.300 0.024 -0.224 -1.084 0.088 RESID 24 (S): 0.958 0.031 1.376 0.215 -1.126 -0.301 RESID 25 (K): 0.956 -0.012 1.414 0.410 -0.189 0.024 RESID 26 (F): 2.075 0.056 -0.501 0.651 0.546 0.134 RESID 27 (E): 0.788 0.147 0.267 0.134 -0.549 0.704 RESID 28 (E): 1.377 -0.119 1.536 0.486 0.329 0.239 RESID 29 (H): -0.339 -0.225 1.382 2.458 -3.766 0.466 RESID 30 (V): 2.165 -0.178 -0.449 1.744 0.093 0.432 RESID 31 (E): -2.040 -0.024 0.258 -0.054 0.008 -0.440 RESID 32 (S): 2.187 -0.138 -0.638 1.188 -0.429 0.094 RESID 33 (H): -0.713 -0.206 -0.252 -0.898 -1.169 -0.501 RESID 34 (W): 0.745 -0.584 -1.015 1.425 0.195 0.263 RESID 35 (K): -1.331 0.150 -0.432 0.491 2.072 -0.003 RESID 36 (V): -3.190 0.238 0.449 0.120 1.454 0.106 RESID 37 (C): 1.485 -0.399 ----- 0.787 2.293 -0.196 RESID 38 (P): ----- 0.088 0.403 -1.008 0.305 ----- RESID 39 (M): 5.311 -0.094 -0.341 -0.097 -1.532 1.453 RESID 40 (C): 0.864 0.296 -0.196 0.367 2.978 0.175 RESID 41 (S): -0.304 -0.031 0.057 0.290 -0.076 -0.557 RESID 42 (E): 4.780 -0.580 -0.810 3.314 -1.593 0.287 RESID 43 (Q): -0.900 0.230 -0.109 -0.733 0.823 -0.701 RESID 44 (F): -1.372 -0.030 ----- -0.727 0.788 0.223 RESID 45 (P): ----- 0.151 ----- -0.219 0.576 ----- RESID 46 (P): ----- -0.233 -0.940 -0.934 0.364 ----- RESID 47 (D): -0.854 0.030 0.601 -0.755 0.465 -0.528 RESID 48 (Y): 0.611 -0.087 0.757 -0.034 0.193 0.216 RESID 49 (D): 0.392 -0.304 -0.076 0.914 -1.019 -0.204 RESID 50 (Q): 1.350 -0.062 -0.202 0.103 -0.327 0.067 RESID 51 (Q): -0.694 -0.016 0.432 0.588 -0.167 -0.387 RESID 52 (V): 1.983 -0.052 1.239 0.612 0.195 0.343 RESID 53 (F): 1.370 -0.433 -0.539 0.581 0.001 -0.373 RESID 54 (E): -0.639 -0.223 0.073 0.057 0.157 0.220 RESID 55 (R): 0.784 -0.147 -0.006 0.926 0.087 0.252 RESID 56 (H): -0.354 -0.133 0.778 0.998 -2.649 0.273 RESID 57 (V): 2.141 -0.206 -0.546 2.172 0.275 0.172 RESID 58 (Q): -0.345 -0.436 1.000 0.577 -0.226 -0.519 RESID 59 (T): -3.969 -0.156 -0.035 0.910 0.303 -0.212 RESID 60 (H): -2.065 -0.151 -1.283 -0.849 -1.116 -0.517 RESID 61 (F): 1.341 0.185 -0.938 -1.981 0.148 -0.161 RESID 62 (D): 3.790 -0.025 -1.106 -1.425 -0.965 0.129 RESID 63 (Q): 6.032 0.244 0.298 -1.459 2.773 -0.218 RESID 64 (N): 5.542 0.267 0.035 -1.093 0.990 -0.449 RESID 65 (V): 9.829 0.466 0.982 -1.854 2.836 0.056 RESID 66 (L): 2.318 -0.121 0.963 0.982 -0.318 0.425 RESID 67 (N): -1.263 -0.206 -0.045 0.695 0.352 -0.253 RESID 68 (F): 0.760 -0.055 -1.016 -0.805 0.298 -0.590 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 60 Average Difference: -0.893 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 67 Average Difference: 0.071 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.768 ppm Count: 61 Average Difference: -0.005 +/- 0.774 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 67 Average Difference: -0.235 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 67 Average Difference: -0.227 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 60 Average Difference: -0.047 +/- 0.466 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.373 0.058 RESID 2 (P): C 176.542 176.542 176.328 0.214 RESID 2 (P): CA 62.968 62.968 63.862 -0.894 RESID 2 (P): CB 32.299 32.299 31.974 0.326 RESID 3 (H): N 119.528 119.528 114.825 4.703 RESID 3 (H): HA 4.643 4.643 4.692 -0.049 RESID 3 (H): C 174.598 174.598 173.232 1.366 RESID 3 (H): CA 55.726 55.726 55.248 0.478 RESID 3 (H): CB 29.495 29.495 31.712 -2.217 RESID 3 (H): H 8.651 8.651 7.505 1.146 RESID 4 (M): N 122.541 122.541 123.559 -1.018 RESID 4 (M): HA 4.474 4.474 4.676 -0.202 RESID 4 (M): C 175.419 175.419 174.636 0.783 RESID 4 (M): CA 55.207 55.207 55.646 -0.439 RESID 4 (M): CB 33.158 33.158 34.044 -0.886 RESID 4 (M): H 8.403 8.403 8.686 -0.283 RESID 5 (D): N 122.333 122.333 125.134 -2.801 RESID 5 (D): HA 4.625 4.625 4.921 -0.296 RESID 5 (D): C 175.734 175.734 174.595 1.139 RESID 5 (D): CA 54.259 54.259 53.507 0.752 RESID 5 (D): CB 41.323 41.323 43.995 -2.672 RESID 5 (D): H 8.513 8.513 8.381 0.132 RESID 6 (V): N 118.762 118.762 118.539 0.223 RESID 6 (V): HA 4.145 4.145 4.219 -0.074 RESID 6 (V): C 175.686 175.686 175.882 -0.196 RESID 6 (V): CA 61.855 61.855 62.151 -0.296 RESID 6 (V): CB 32.997 32.997 32.540 0.457 RESID 6 (V): H 8.011 8.011 8.384 -0.373 RESID 7 (H): N 121.430 121.430 120.162 1.268 RESID 7 (H): HA 4.499 4.499 4.748 -0.249 RESID 7 (H): C 174.456 174.456 174.562 -0.106 RESID 7 (H): CA 56.097 56.097 55.007 1.090 RESID 7 (H): CB 30.624 30.624 28.335 2.289 RESID 7 (H): H 8.323 8.323 8.135 0.188 RESID 8 (K): N 122.591 122.591 124.321 -1.730 RESID 8 (K): HA 4.321 4.321 4.342 -0.021 RESID 8 (K): C 174.443 174.443 175.356 -0.913 RESID 8 (K): CA 55.896 55.896 55.149 0.747 RESID 8 (K): CB 33.984 33.984 31.161 2.823 RESID 8 (K): H 8.515 8.515 8.324 0.191 RESID 9 (K): N 124.787 124.787 124.110 0.677 RESID 9 (K): HA 5.178 5.178 5.014 0.164 RESID 9 (K): C 176.374 176.374 176.281 0.093 RESID 9 (K): CA 54.570 54.570 54.748 -0.178 RESID 9 (K): CB 35.487 35.487 34.101 1.386 RESID 9 (K): H 8.383 8.383 7.962 0.421 RESID 10 (C): N 129.698 129.698 125.790 3.908 RESID 10 (C): HA 4.816 4.816 4.868 -0.052 RESID 10 (C): CA 57.960 57.960 57.577 0.383 RESID 10 (C): CB 30.731 30.731 27.065 3.666 RESID 10 (C): H 8.999 8.999 9.123 -0.124 RESID 11 (P): HA 4.582 4.582 4.430 0.152 RESID 11 (P): C 177.219 177.219 176.334 0.885 RESID 11 (P): CA 64.201 64.201 64.976 -0.775 RESID 11 (P): CB 32.321 32.321 31.730 0.591 RESID 12 (L): N 121.846 121.846 114.246 7.600 RESID 12 (L): HA 4.406 4.406 4.474 -0.068 RESID 12 (L): C 176.492 176.492 177.156 -0.664 RESID 12 (L): CA 55.144 55.144 54.975 0.169 RESID 12 (L): CB 43.242 43.242 42.486 0.756 RESID 12 (L): H 9.347 9.347 7.825 1.522 RESID 13 (C): N 119.509 119.509 112.584 6.925 RESID 13 (C): HA 4.941 4.941 4.853 0.088 RESID 13 (C): C 173.792 173.792 175.604 -1.812 RESID 13 (C): CA 58.541 58.541 57.566 0.975 RESID 13 (C): CB 30.889 30.889 29.956 0.933 RESID 13 (C): H 7.879 7.879 7.842 0.037 RESID 14 (E): N 114.443 114.443 117.989 -3.546 RESID 14 (E): HA 4.164 4.164 4.099 0.065 RESID 14 (E): C 175.831 175.831 175.582 0.249 RESID 14 (E): CA 57.399 57.399 57.392 0.007 RESID 14 (E): CB 28.737 28.737 27.281 1.456 RESID 14 (E): H 8.112 8.112 8.945 -0.833 RESID 15 (L): N 124.338 124.338 121.060 3.278 RESID 15 (L): HA 3.868 3.868 4.309 -0.441 RESID 15 (L): C 174.900 174.900 176.154 -1.254 RESID 15 (L): CA 57.105 57.105 55.365 1.740 RESID 15 (L): CB 43.170 43.170 42.985 0.185 RESID 15 (L): H 8.403 8.403 7.457 0.946 RESID 16 (M): N 121.138 121.138 124.298 -3.160 RESID 16 (M): HA 4.964 4.964 5.260 -0.296 RESID 16 (M): C 175.457 175.457 176.186 -0.729 RESID 16 (M): CA 53.699 53.699 55.488 -1.789 RESID 16 (M): CB 34.779 34.779 33.807 0.972 RESID 16 (M): H 7.738 7.738 8.361 -0.623 RESID 17 (F): N 122.417 122.417 122.588 -0.171 RESID 17 (F): HA 4.534 4.534 5.031 -0.497 RESID 17 (F): CA 55.570 55.570 55.656 -0.086 RESID 17 (F): CB 39.801 39.801 40.827 -1.026 RESID 17 (F): H 8.868 8.868 9.058 -0.190 RESID 18 (P): HA 4.557 4.557 5.054 -0.497 RESID 18 (P): CA 61.596 61.596 60.855 0.742 RESID 18 (P): CB 31.065 31.065 31.830 -0.765 RESID 19 (P): HA 4.221 4.221 4.273 -0.052 RESID 19 (P): C 176.899 176.899 177.228 -0.329 RESID 19 (P): CA 64.173 64.173 65.124 -0.951 RESID 19 (P): CB 31.830 31.830 32.019 -0.189 RESID 20 (N): N 113.731 113.731 113.862 -0.131 RESID 20 (N): HA 4.561 4.561 4.644 -0.083 RESID 20 (N): C 174.737 174.737 175.368 -0.631 RESID 20 (N): CA 52.884 52.884 52.457 0.427 RESID 20 (N): CB 37.271 37.271 38.685 -1.414 RESID 20 (N): H 8.330 8.330 8.214 0.116 RESID 21 (Y): N 121.548 121.548 119.524 2.024 RESID 21 (Y): HA 4.204 4.204 4.574 -0.370 RESID 21 (Y): C 174.916 174.916 174.847 0.069 RESID 21 (Y): CA 58.941 58.941 56.467 2.474 RESID 21 (Y): CB 39.454 39.454 39.193 0.261 RESID 21 (Y): H 7.666 7.666 8.171 -0.505 RESID 22 (D): N 126.191 126.191 122.055 4.136 RESID 22 (D): HA 4.264 4.264 4.662 -0.398 RESID 22 (D): C 176.536 176.536 176.954 -0.418 RESID 22 (D): CA 54.927 54.927 53.269 1.658 RESID 22 (D): CB 42.327 42.327 42.909 -0.582 RESID 22 (D): H 7.832 7.832 8.493 -0.661 RESID 23 (Q): N 127.794 127.794 125.028 2.766 RESID 23 (Q): HA 3.990 3.990 4.192 -0.202 RESID 23 (Q): C 178.011 178.011 177.817 0.194 RESID 23 (Q): CA 58.955 58.955 59.086 -0.131 RESID 23 (Q): CB 27.982 27.982 28.576 -0.595 RESID 23 (Q): H 8.891 8.891 8.909 -0.018 RESID 24 (S): N 115.542 115.542 115.410 0.132 RESID 24 (S): HA 4.298 4.298 4.166 0.132 RESID 24 (S): C 177.419 177.419 176.175 1.244 RESID 24 (S): CA 61.975 61.975 62.165 -0.190 RESID 24 (S): CB 61.975 61.975 62.610 -0.635 RESID 24 (S): H 8.479 8.479 8.965 -0.486 RESID 25 (K): N 123.099 123.099 122.597 0.502 RESID 25 (K): HA 4.179 4.179 4.129 0.050 RESID 25 (K): C 180.064 180.064 178.900 1.164 RESID 25 (K): CA 58.305 58.305 58.446 -0.141 RESID 25 (K): CB 31.671 31.671 32.049 -0.378 RESID 25 (K): H 7.734 7.734 7.550 0.184 RESID 26 (F): N 123.746 123.746 122.013 1.733 RESID 26 (F): HA 3.850 3.850 3.688 0.162 RESID 26 (F): C 176.469 176.469 176.988 -0.519 RESID 26 (F): CA 61.759 61.759 61.023 0.736 RESID 26 (F): CB 39.163 39.163 38.796 0.367 RESID 26 (F): H 8.414 8.414 8.710 -0.296 RESID 27 (E): N 118.957 118.957 118.207 0.750 RESID 27 (E): HA 3.741 3.741 3.710 0.031 RESID 27 (E): C 178.777 178.777 179.171 -0.394 RESID 27 (E): CA 59.617 59.617 59.270 0.347 RESID 27 (E): CB 28.682 28.682 28.751 -0.069 RESID 27 (E): H 8.497 8.497 7.896 0.601 RESID 28 (E): N 118.812 118.812 118.417 0.395 RESID 28 (E): HA 3.921 3.921 3.925 -0.004 RESID 28 (E): C 179.241 179.241 178.550 0.691 RESID 28 (E): CA 59.245 59.245 59.664 -0.419 RESID 28 (E): CB 29.759 29.759 29.186 0.573 RESID 28 (E): H 7.967 7.967 8.452 -0.485 RESID 29 (H): N 118.117 118.117 119.035 -0.918 RESID 29 (H): HA 4.143 4.143 4.302 -0.159 RESID 29 (H): C 178.484 178.484 177.692 0.792 RESID 29 (H): CA 60.355 60.355 58.293 2.062 RESID 29 (H): CB 27.061 27.061 30.236 -3.175 RESID 29 (H): H 7.791 7.791 7.332 0.459 RESID 30 (V): N 122.416 122.416 118.537 3.879 RESID 30 (V): HA 3.408 3.408 3.533 -0.125 RESID 30 (V): C 178.303 178.303 177.505 0.798 RESID 30 (V): CA 67.875 67.875 65.910 1.965 RESID 30 (V): CB 31.767 31.767 31.697 0.070 RESID 30 (V): H 8.202 8.202 7.718 0.484 RESID 31 (E): N 115.746 115.746 119.032 -3.286 RESID 31 (E): HA 3.725 3.725 3.213 0.512 RESID 31 (E): C 178.071 178.071 178.627 -0.556 RESID 31 (E): CA 58.027 58.027 58.495 -0.468 RESID 31 (E): CB 28.771 28.771 28.847 -0.076 RESID 31 (E): H 7.969 7.969 8.402 -0.433 RESID 32 (S): N 115.845 115.845 114.303 1.542 RESID 32 (S): HA 4.223 4.223 4.417 -0.194 RESID 32 (S): C 174.855 174.855 174.600 0.255 RESID 32 (S): CA 60.645 60.645 59.717 0.928 RESID 32 (S): CB 62.815 62.815 63.271 -0.456 RESID 32 (S): H 7.584 7.584 7.701 -0.117 RESID 33 (H): N 118.635 118.635 119.139 -0.504 RESID 33 (H): HA 4.449 4.449 4.627 -0.178 RESID 33 (H): C 175.524 175.524 175.295 0.229 RESID 33 (H): CA 57.026 57.026 58.188 -1.163 RESID 33 (H): CB 29.303 29.303 30.662 -1.359 RESID 33 (H): H 7.286 7.286 7.343 -0.057 RESID 34 (W): N 121.219 121.219 119.906 1.313 RESID 34 (W): HA 4.336 4.336 4.979 -0.643 RESID 34 (W): C 175.644 175.644 176.670 -1.026 RESID 34 (W): CA 58.324 58.324 55.478 2.846 RESID 34 (W): CB 29.262 29.262 28.903 0.359 RESID 34 (W): H 7.949 7.949 7.469 0.480 RESID 35 (K): N 122.872 122.872 123.844 -0.972 RESID 35 (K): HA 4.340 4.340 4.079 0.261 RESID 35 (K): C 175.286 175.286 175.551 -0.265 RESID 35 (K): CA 55.606 55.606 54.537 1.069 RESID 35 (K): CB 33.385 33.385 30.822 2.563 RESID 35 (K): H 8.581 8.581 8.542 0.039 RESID 36 (V): N 122.386 122.386 124.685 -2.299 RESID 36 (V): HA 4.931 4.931 4.664 0.267 RESID 36 (V): C 176.320 176.320 175.755 0.565 RESID 36 (V): CA 60.355 60.355 60.345 0.010 RESID 36 (V): CB 34.607 34.607 33.544 1.062 RESID 36 (V): H 8.313 8.313 8.207 0.105 RESID 37 (C): N 130.378 130.378 129.067 1.311 RESID 37 (C): HA 4.904 4.904 5.121 -0.217 RESID 37 (C): CA 57.460 57.460 55.897 1.563 RESID 37 (C): CB 30.638 30.638 28.255 2.383 RESID 37 (C): H 9.165 9.165 9.302 -0.137 RESID 38 (P): HA 4.583 4.583 4.476 0.107 RESID 38 (P): C 176.933 176.933 176.525 0.408 RESID 38 (P): CA 64.220 64.220 65.574 -1.354 RESID 38 (P): CB 32.315 32.315 31.797 0.517 RESID 39 (M): N 119.180 119.180 115.158 4.022 RESID 39 (M): HA 4.534 4.534 4.479 0.055 RESID 39 (M): C 176.454 176.454 177.262 -0.808 RESID 39 (M): CA 55.971 55.971 56.292 -0.321 RESID 39 (M): CB 32.539 32.539 32.895 -0.356 RESID 39 (M): H 9.054 9.054 7.825 1.229 RESID 40 (C): N 118.414 118.414 117.496 0.918 RESID 40 (C): HA 5.023 5.023 4.626 0.397 RESID 40 (C): C 175.288 175.288 176.002 -0.714 RESID 40 (C): CA 58.570 58.570 59.252 -0.682 RESID 40 (C): CB 31.701 31.701 28.374 3.327 RESID 40 (C): H 8.096 8.096 7.535 0.561 RESID 41 (S): N 113.638 113.638 115.397 -1.759 RESID 41 (S): HA 4.291 4.291 4.206 0.085 RESID 41 (S): C 173.193 173.193 173.355 -0.162 RESID 41 (S): CA 60.401 60.401 60.152 0.249 RESID 41 (S): CB 62.177 62.177 61.901 0.276 RESID 41 (S): H 7.916 7.916 8.590 -0.674 RESID 42 (E): N 124.849 124.849 120.080 4.769 RESID 42 (E): HA 3.919 3.919 4.632 -0.713 RESID 42 (E): C 174.373 174.373 174.948 -0.575 RESID 42 (E): CA 58.350 58.350 55.095 3.255 RESID 42 (E): CB 29.652 29.652 32.356 -2.704 RESID 42 (E): H 8.483 8.483 7.848 0.635 RESID 43 (Q): N 122.061 122.061 122.298 -0.237 RESID 43 (Q): HA 5.042 5.042 4.901 0.141 RESID 43 (Q): C 175.251 175.251 175.237 0.014 RESID 43 (Q): CA 54.394 54.394 54.690 -0.296 RESID 43 (Q): CB 31.222 31.222 30.959 0.263 RESID 43 (Q): H 8.047 8.047 8.751 -0.704 RESID 44 (F): N 122.827 122.827 123.858 -1.031 RESID 44 (F): HA 4.678 4.678 4.664 0.014 RESID 44 (F): CA 54.994 54.994 55.885 -0.890 RESID 44 (F): CB 39.908 39.908 39.201 0.707 RESID 44 (F): H 9.312 9.312 8.960 0.352 RESID 45 (P): HA 3.531 3.531 3.976 -0.445 RESID 45 (P): CA 61.211 61.211 61.723 -0.512 RESID 45 (P): CB 30.889 30.889 30.538 0.351 RESID 46 (P): HA 4.164 4.164 4.521 -0.357 RESID 46 (P): C 176.621 176.621 177.728 -1.107 RESID 46 (P): CA 64.451 64.451 65.527 -1.076 RESID 46 (P): CB 31.890 31.890 31.684 0.206 RESID 47 (D): N 113.411 113.411 115.221 -1.810 RESID 47 (D): HA 4.476 4.476 4.504 -0.028 RESID 47 (D): C 175.831 175.831 175.393 0.438 RESID 47 (D): CA 52.883 52.883 54.457 -1.574 RESID 47 (D): CB 39.551 39.551 40.412 -0.861 RESID 47 (D): H 8.028 8.028 8.329 -0.301 RESID 48 (Y): N 122.527 122.527 121.785 0.742 RESID 48 (Y): HA 4.203 4.203 4.298 -0.095 RESID 48 (Y): C 175.189 175.189 174.773 0.416 RESID 48 (Y): CA 58.809 58.809 59.165 -0.356 RESID 48 (Y): CB 39.307 39.307 39.172 0.135 RESID 48 (Y): H 7.812 7.812 7.670 0.142 RESID 49 (D): N 125.426 125.426 126.400 -0.974 RESID 49 (D): HA 4.309 4.309 4.536 -0.227 RESID 49 (D): C 176.996 176.996 177.402 -0.406 RESID 49 (D): CA 54.877 54.877 54.414 0.463 RESID 49 (D): CB 42.305 42.305 42.587 -0.282 RESID 49 (D): H 8.012 8.012 8.308 -0.296 RESID 50 (Q): N 126.958 126.958 124.347 2.611 RESID 50 (Q): HA 3.989 3.989 4.113 -0.124 RESID 50 (Q): C 177.779 177.779 178.409 -0.630 RESID 50 (Q): CA 58.918 58.918 59.888 -0.970 RESID 50 (Q): CB 28.258 28.258 28.802 -0.544 RESID 50 (Q): H 8.873 8.873 8.816 0.057 RESID 51 (Q): N 117.767 117.767 117.976 -0.209 RESID 51 (Q): HA 4.153 4.153 4.202 -0.050 RESID 51 (Q): C 179.003 179.003 178.670 0.333 RESID 51 (Q): CA 59.130 59.130 58.378 0.752 RESID 51 (Q): CB 28.370 28.370 28.753 -0.383 RESID 51 (Q): H 8.425 8.425 8.406 0.019 RESID 52 (V): N 122.144 122.144 121.158 0.986 RESID 52 (V): HA 3.563 3.563 3.784 -0.221 RESID 52 (V): C 179.252 179.252 177.534 1.718 RESID 52 (V): CA 66.530 66.530 66.241 0.289 RESID 52 (V): CB 31.615 31.615 31.541 0.074 RESID 52 (V): H 7.864 7.864 7.722 0.142 RESID 53 (F): N 122.104 122.104 121.558 0.546 RESID 53 (F): HA 3.776 3.776 4.190 -0.414 RESID 53 (F): C 176.497 176.497 176.903 -0.406 RESID 53 (F): CA 61.517 61.517 60.445 1.072 RESID 53 (F): CB 39.103 39.103 39.386 -0.283 RESID 53 (F): H 8.291 8.291 8.702 -0.411 RESID 54 (E): N 118.755 118.755 119.145 -0.390 RESID 54 (E): HA 3.690 3.690 3.857 -0.167 RESID 54 (E): C 179.450 179.450 179.098 0.352 RESID 54 (E): CA 59.846 59.846 60.292 -0.446 RESID 54 (E): CB 28.961 28.961 28.784 0.177 RESID 54 (E): H 8.613 8.613 8.595 0.018 RESID 55 (R): N 119.023 119.023 117.859 1.164 RESID 55 (R): HA 4.007 4.007 4.149 -0.142 RESID 55 (R): C 178.908 178.908 178.813 0.095 RESID 55 (R): CA 59.150 59.150 58.846 0.304 RESID 55 (R): CB 29.846 29.846 29.567 0.279 RESID 55 (R): H 8.006 8.006 7.774 0.232 RESID 56 (H): N 119.517 119.517 119.160 0.357 RESID 56 (H): HA 4.112 4.112 4.388 -0.276 RESID 56 (H): C 178.078 178.078 177.396 0.682 RESID 56 (H): CA 60.357 60.357 59.558 0.799 RESID 56 (H): CB 26.817 26.817 29.450 -2.633 RESID 56 (H): H 7.921 7.921 7.405 0.516 RESID 57 (V): N 121.280 121.280 119.537 1.743 RESID 57 (V): HA 3.444 3.444 3.459 -0.015 RESID 57 (V): C 177.845 177.845 178.433 -0.588 RESID 57 (V): CA 67.388 67.388 66.014 1.374 RESID 57 (V): CB 31.749 31.749 30.709 1.040 RESID 57 (V): H 8.131 8.131 7.915 0.216 RESID 58 (Q): N 115.274 115.274 117.932 -2.658 RESID 58 (Q): HA 3.998 3.998 4.257 -0.259 RESID 58 (Q): C 178.690 178.690 178.900 -0.210 RESID 58 (Q): CA 57.951 57.951 58.804 -0.853 RESID 58 (Q): CB 28.260 28.260 28.071 0.189 RESID 58 (Q): H 7.745 7.745 8.637 -0.892 RESID 59 (T): N 112.271 112.271 113.581 -1.310 RESID 59 (T): HA 4.078 4.078 4.178 -0.100 RESID 59 (T): C 176.280 176.280 175.843 0.437 RESID 59 (T): CA 65.185 65.185 64.502 0.683 RESID 59 (T): CB 69.186 69.186 68.446 0.740 RESID 59 (T): H 7.658 7.658 7.680 -0.022 RESID 60 (H): N 117.387 117.387 119.757 -2.370 RESID 60 (H): HA 4.362 4.362 4.294 0.068 RESID 60 (H): C 175.307 175.307 176.783 -1.476 RESID 60 (H): CA 57.055 57.055 58.783 -1.728 RESID 60 (H): CB 28.186 28.186 30.026 -1.840 RESID 60 (H): H 7.226 7.226 7.738 -0.512 RESID 61 (F): N 118.105 118.105 117.042 1.063 RESID 61 (F): HA 4.647 4.647 4.454 0.193 RESID 61 (F): C 175.798 175.798 176.758 -0.960 RESID 61 (F): CA 57.751 57.751 60.339 -2.588 RESID 61 (F): CB 39.569 39.569 39.010 0.560 RESID 61 (F): H 7.601 7.601 7.767 -0.166 RESID 62 (D): N 120.979 120.979 120.033 0.946 RESID 62 (D): HA 4.577 4.577 4.504 0.073 RESID 62 (D): C 176.531 176.531 177.011 -0.480 RESID 62 (D): CA 54.888 54.888 56.103 -1.215 RESID 62 (D): CB 41.210 41.210 41.521 -0.311 RESID 62 (D): H 8.021 8.021 7.981 0.040 RESID 63 (Q): N 120.043 120.043 113.778 6.265 RESID 63 (Q): HA 4.271 4.271 3.858 0.413 RESID 63 (Q): C 175.955 175.955 175.466 0.489 RESID 63 (Q): CA 56.147 56.147 57.379 -1.232 RESID 63 (Q): CB 29.184 29.184 27.113 2.071 RESID 63 (Q): H 8.274 8.274 8.194 0.080 RESID 64 (N): N 119.150 119.150 117.125 2.025 RESID 64 (N): HA 4.668 4.668 4.772 -0.104 RESID 64 (N): C 175.159 175.159 175.067 0.092 RESID 64 (N): CA 53.645 53.645 52.685 0.960 RESID 64 (N): CB 38.855 38.855 39.307 -0.452 RESID 64 (N): H 8.406 8.406 8.569 -0.163 RESID 65 (V): N 119.684 119.684 113.609 6.075 RESID 65 (V): HA 4.039 4.039 3.616 0.423 RESID 65 (V): C 175.835 175.835 174.661 1.174 RESID 65 (V): CA 62.523 62.523 62.824 -0.301 RESID 65 (V): CB 32.584 32.584 29.026 3.558 RESID 65 (V): H 7.904 7.904 7.381 0.523 RESID 66 (L): N 124.819 124.819 122.279 2.540 RESID 66 (L): HA 4.267 4.267 4.183 0.084 RESID 66 (L): C 176.316 176.316 175.442 0.874 RESID 66 (L): CA 54.899 54.899 56.118 -1.219 RESID 66 (L): CB 42.404 42.404 40.211 2.193 RESID 66 (L): H 8.115 8.115 8.599 -0.484 RESID 67 (N): N 119.012 119.012 123.216 -4.204 RESID 67 (N): HA 4.635 4.635 4.696 -0.061 RESID 67 (N): C 174.316 174.316 174.944 -0.628 RESID 67 (N): CA 52.964 52.964 53.648 -0.684 RESID 67 (N): CB 39.576 39.576 39.926 -0.350 RESID 67 (N): H 8.057 8.057 8.118 -0.061 RESID 68 (F): N 121.187 121.187 122.394 -1.207 RESID 68 (F): HA 4.654 4.654 4.123 0.531 RESID 68 (F): C 174.610 174.610 175.161 -0.551 RESID 68 (F): CA 57.397 57.397 59.316 -1.919 RESID 68 (F): CB 39.724 39.724 37.986 1.738 RESID 68 (F): H 8.208 8.208 8.108 0.100 N HA C CA CB H RESID 3 (H): 4.703 -0.049 1.366 0.478 -2.217 1.146 RESID 4 (M): -1.018 -0.202 0.783 -0.439 -0.886 -0.283 RESID 5 (D): -2.801 -0.296 1.139 0.752 -2.672 0.132 RESID 6 (V): 0.223 -0.074 -0.196 -0.296 0.457 -0.373 RESID 7 (H): 1.268 -0.249 -0.106 1.090 2.289 0.188 RESID 8 (K): -1.730 -0.021 -0.913 0.747 2.823 0.191 RESID 9 (K): 0.677 0.164 0.093 -0.178 1.386 0.421 RESID 10 (C): 3.908 -0.052 ----- 0.383 3.666 -0.124 RESID 11 (P): ----- 0.152 0.885 -0.775 0.591 ----- RESID 12 (L): 7.600 -0.068 -0.664 0.169 0.756 1.522 RESID 13 (C): 6.925 0.088 -1.812 0.975 0.933 0.037 RESID 14 (E): -3.546 0.065 0.249 0.007 1.456 -0.833 RESID 15 (L): 3.278 -0.441 -1.254 1.740 0.185 0.946 RESID 16 (M): -3.160 -0.296 -0.729 -1.789 0.972 -0.623 RESID 17 (F): -0.171 -0.497 ----- -0.086 -1.026 -0.190 RESID 18 (P): ----- -0.497 ----- 0.742 -0.765 ----- RESID 19 (P): ----- -0.052 -0.329 -0.951 -0.189 ----- RESID 20 (N): -0.131 -0.083 -0.631 0.427 -1.414 0.116 RESID 21 (Y): 2.024 -0.370 0.069 2.474 0.261 -0.505 RESID 22 (D): 4.136 -0.398 -0.418 1.658 -0.582 -0.661 RESID 23 (Q): 2.766 -0.202 0.194 -0.131 -0.595 -0.018 RESID 24 (S): 0.132 0.132 1.244 -0.190 -0.635 -0.486 RESID 25 (K): 0.502 0.050 1.164 -0.141 -0.378 0.184 RESID 26 (F): 1.733 0.162 -0.519 0.736 0.367 -0.296 RESID 27 (E): 0.750 0.031 -0.394 0.347 -0.069 0.601 RESID 28 (E): 0.395 -0.004 0.691 -0.419 0.573 -0.485 RESID 29 (H): -0.918 -0.159 0.792 2.062 -3.175 0.459 RESID 30 (V): 3.879 -0.125 0.798 1.965 0.070 0.484 RESID 31 (E): -3.286 0.512 -0.556 -0.468 -0.076 -0.433 RESID 32 (S): 1.542 -0.194 0.255 0.928 -0.456 -0.117 RESID 33 (H): -0.504 -0.178 0.229 -1.163 -1.359 -0.057 RESID 34 (W): 1.313 -0.643 -1.026 2.846 0.359 0.480 RESID 35 (K): -0.972 0.261 -0.265 1.069 2.563 0.039 RESID 36 (V): -2.299 0.267 0.565 0.010 1.062 0.105 RESID 37 (C): 1.311 -0.217 ----- 1.563 2.383 -0.137 RESID 38 (P): ----- 0.107 0.408 -1.354 0.517 ----- RESID 39 (M): 4.022 0.055 -0.808 -0.321 -0.356 1.229 RESID 40 (C): 0.918 0.397 -0.714 -0.682 3.327 0.561 RESID 41 (S): -1.759 0.085 -0.162 0.249 0.276 -0.674 RESID 42 (E): 4.769 -0.713 -0.575 3.255 -2.704 0.635 RESID 43 (Q): -0.237 0.141 0.014 -0.296 0.263 -0.704 RESID 44 (F): -1.031 0.014 ----- -0.890 0.707 0.352 RESID 45 (P): ----- -0.445 ----- -0.512 0.351 ----- RESID 46 (P): ----- -0.357 -1.107 -1.076 0.206 ----- RESID 47 (D): -1.810 -0.028 0.438 -1.574 -0.861 -0.301 RESID 48 (Y): 0.742 -0.095 0.416 -0.356 0.135 0.142 RESID 49 (D): -0.974 -0.227 -0.406 0.463 -0.282 -0.296 RESID 50 (Q): 2.611 -0.124 -0.630 -0.970 -0.544 0.057 RESID 51 (Q): -0.209 -0.050 0.333 0.752 -0.383 0.019 RESID 52 (V): 0.986 -0.221 1.718 0.289 0.074 0.142 RESID 53 (F): 0.546 -0.414 -0.406 1.072 -0.283 -0.411 RESID 54 (E): -0.390 -0.167 0.352 -0.446 0.177 0.018 RESID 55 (R): 1.164 -0.142 0.095 0.304 0.279 0.232 RESID 56 (H): 0.357 -0.276 0.682 0.799 -2.633 0.516 RESID 57 (V): 1.743 -0.015 -0.588 1.374 1.040 0.216 RESID 58 (Q): -2.658 -0.259 -0.210 -0.853 0.189 -0.892 RESID 59 (T): -1.310 -0.100 0.437 0.683 0.740 -0.022 RESID 60 (H): -2.370 0.068 -1.476 -1.728 -1.840 -0.512 RESID 61 (F): 1.063 0.193 -0.960 -2.588 0.560 -0.166 RESID 62 (D): 0.946 0.073 -0.480 -1.215 -0.311 0.040 RESID 63 (Q): 6.265 0.413 0.489 -1.232 2.071 0.080 RESID 64 (N): 2.025 -0.104 0.092 0.960 -0.452 -0.163 RESID 65 (V): 6.075 0.423 1.174 -0.301 3.558 0.523 RESID 66 (L): 2.540 0.084 0.874 -1.219 2.193 -0.484 RESID 67 (N): -4.204 -0.061 -0.628 -0.684 -0.350 -0.061 RESID 68 (F): -1.207 0.531 -0.551 -1.919 1.738 0.100 DATA CS_STAT_INFO N RMS: 2.727 ppm Count: 60 Average Difference: -0.786 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 67 Average Difference: 0.069 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.743 ppm Count: 61 Average Difference: 0.021 +/- 0.749 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 67 Average Difference: -0.078 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 67 Average Difference: -0.215 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 60 Average Difference: -0.027 +/- 0.494 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.271 0.160 RESID 2 (P): C 176.542 176.542 176.613 -0.071 RESID 2 (P): CA 62.968 62.968 64.493 -1.524 RESID 2 (P): CB 32.299 32.299 31.967 0.332 RESID 3 (H): N 119.528 119.528 109.894 9.634 RESID 3 (H): HA 4.643 4.643 4.643 -0.000 RESID 3 (H): C 174.598 174.598 173.621 0.977 RESID 3 (H): CA 55.726 55.726 55.333 0.393 RESID 3 (H): CB 29.495 29.495 30.892 -1.397 RESID 3 (H): H 8.651 8.651 7.809 0.842 RESID 4 (M): N 122.541 122.541 121.733 0.808 RESID 4 (M): HA 4.474 4.474 4.625 -0.151 RESID 4 (M): C 175.419 175.419 174.588 0.831 RESID 4 (M): CA 55.207 55.207 54.897 0.310 RESID 4 (M): CB 33.158 33.158 32.972 0.186 RESID 4 (M): H 8.403 8.403 7.568 0.835 RESID 5 (D): N 122.333 122.333 125.718 -3.385 RESID 5 (D): HA 4.625 4.625 4.790 -0.165 RESID 5 (D): C 175.734 175.734 173.925 1.809 RESID 5 (D): CA 54.259 54.259 54.941 -0.682 RESID 5 (D): CB 41.323 41.323 42.459 -1.136 RESID 5 (D): H 8.513 8.513 8.683 -0.170 RESID 6 (V): N 118.762 118.762 123.869 -5.107 RESID 6 (V): HA 4.145 4.145 4.821 -0.676 RESID 6 (V): C 175.686 175.686 174.747 0.939 RESID 6 (V): CA 61.855 61.855 59.970 1.885 RESID 6 (V): CB 32.997 32.997 32.301 0.696 RESID 6 (V): H 8.011 8.011 8.476 -0.465 RESID 7 (H): N 121.430 121.430 117.996 3.434 RESID 7 (H): HA 4.499 4.499 4.644 -0.145 RESID 7 (H): C 174.456 174.456 174.782 -0.326 RESID 7 (H): CA 56.097 56.097 55.811 0.286 RESID 7 (H): CB 30.624 30.624 29.691 0.933 RESID 7 (H): H 8.323 8.323 7.881 0.442 RESID 8 (K): N 122.591 122.591 122.084 0.507 RESID 8 (K): HA 4.321 4.321 4.486 -0.165 RESID 8 (K): C 174.443 174.443 174.970 -0.527 RESID 8 (K): CA 55.896 55.896 54.694 1.202 RESID 8 (K): CB 33.984 33.984 31.016 2.968 RESID 8 (K): H 8.515 8.515 7.726 0.789 RESID 9 (K): N 124.787 124.787 122.751 2.036 RESID 9 (K): HA 5.178 5.178 5.139 0.039 RESID 9 (K): C 176.374 176.374 176.622 -0.248 RESID 9 (K): CA 54.570 54.570 55.001 -0.431 RESID 9 (K): CB 35.487 35.487 33.388 2.099 RESID 9 (K): H 8.383 8.383 8.207 0.176 RESID 10 (C): N 129.698 129.698 126.765 2.933 RESID 10 (C): HA 4.816 4.816 4.507 0.309 RESID 10 (C): CA 57.960 57.960 57.182 0.778 RESID 10 (C): CB 30.731 30.731 27.498 3.233 RESID 10 (C): H 8.999 8.999 8.945 0.054 RESID 11 (P): HA 4.582 4.582 4.330 0.252 RESID 11 (P): C 177.219 177.219 176.223 0.996 RESID 11 (P): CA 64.201 64.201 65.028 -0.827 RESID 11 (P): CB 32.321 32.321 31.471 0.850 RESID 12 (L): N 121.846 121.846 117.380 4.466 RESID 12 (L): HA 4.406 4.406 4.417 -0.011 RESID 12 (L): C 176.492 176.492 177.995 -1.503 RESID 12 (L): CA 55.144 55.144 55.813 -0.669 RESID 12 (L): CB 43.242 43.242 41.124 2.118 RESID 12 (L): H 9.347 9.347 8.055 1.292 RESID 13 (C): N 119.509 119.509 112.008 7.501 RESID 13 (C): HA 4.941 4.941 4.725 0.216 RESID 13 (C): C 173.792 173.792 175.248 -1.456 RESID 13 (C): CA 58.541 58.541 58.183 0.358 RESID 13 (C): CB 30.889 30.889 30.615 0.274 RESID 13 (C): H 7.879 7.879 7.682 0.197 RESID 14 (E): N 114.443 114.443 117.719 -3.276 RESID 14 (E): HA 4.164 4.164 4.033 0.131 RESID 14 (E): C 175.831 175.831 175.152 0.679 RESID 14 (E): CA 57.399 57.399 57.257 0.142 RESID 14 (E): CB 28.737 28.737 26.801 1.936 RESID 14 (E): H 8.112 8.112 8.555 -0.443 RESID 15 (L): N 124.338 124.338 120.900 3.438 RESID 15 (L): HA 3.868 3.868 4.245 -0.377 RESID 15 (L): C 174.900 174.900 175.729 -0.829 RESID 15 (L): CA 57.105 57.105 55.426 1.679 RESID 15 (L): CB 43.170 43.170 42.951 0.219 RESID 15 (L): H 8.403 8.403 7.439 0.964 RESID 16 (M): N 121.138 121.138 120.727 0.411 RESID 16 (M): HA 4.964 4.964 5.459 -0.495 RESID 16 (M): C 175.457 175.457 175.143 0.314 RESID 16 (M): CA 53.699 53.699 54.100 -0.401 RESID 16 (M): CB 34.779 34.779 34.981 -0.202 RESID 16 (M): H 7.738 7.738 7.829 -0.091 RESID 17 (F): N 122.417 122.417 122.150 0.267 RESID 17 (F): HA 4.534 4.534 5.058 -0.524 RESID 17 (F): CA 55.570 55.570 55.530 0.040 RESID 17 (F): CB 39.801 39.801 39.700 0.101 RESID 17 (F): H 8.868 8.868 9.192 -0.324 RESID 18 (P): HA 4.557 4.557 5.352 -0.795 RESID 18 (P): CA 61.596 61.596 60.358 1.238 RESID 18 (P): CB 31.065 31.065 31.471 -0.406 RESID 19 (P): HA 4.221 4.221 4.306 -0.085 RESID 19 (P): C 176.899 176.899 177.124 -0.225 RESID 19 (P): CA 64.173 64.173 65.573 -1.400 RESID 19 (P): CB 31.830 31.830 31.922 -0.092 RESID 20 (N): N 113.731 113.731 113.868 -0.137 RESID 20 (N): HA 4.561 4.561 4.669 -0.108 RESID 20 (N): C 174.737 174.737 175.416 -0.679 RESID 20 (N): CA 52.884 52.884 52.196 0.688 RESID 20 (N): CB 37.271 37.271 38.560 -1.289 RESID 20 (N): H 8.330 8.330 8.275 0.055 RESID 21 (Y): N 121.548 121.548 120.159 1.389 RESID 21 (Y): HA 4.204 4.204 4.549 -0.345 RESID 21 (Y): C 174.916 174.916 174.797 0.119 RESID 21 (Y): CA 58.941 58.941 56.985 1.956 RESID 21 (Y): CB 39.454 39.454 39.183 0.271 RESID 21 (Y): H 7.666 7.666 8.289 -0.623 RESID 22 (D): N 126.191 126.191 121.995 4.196 RESID 22 (D): HA 4.264 4.264 4.626 -0.362 RESID 22 (D): C 176.536 176.536 176.700 -0.164 RESID 22 (D): CA 54.927 54.927 52.768 2.159 RESID 22 (D): CB 42.327 42.327 43.545 -1.218 RESID 22 (D): H 7.832 7.832 8.438 -0.606 RESID 23 (Q): N 127.794 127.794 123.777 4.017 RESID 23 (Q): HA 3.990 3.990 4.104 -0.114 RESID 23 (Q): C 178.011 178.011 178.278 -0.267 RESID 23 (Q): CA 58.955 58.955 59.220 -0.265 RESID 23 (Q): CB 27.982 27.982 28.714 -0.732 RESID 23 (Q): H 8.891 8.891 8.805 0.086 RESID 24 (S): N 115.542 115.542 114.946 0.596 RESID 24 (S): HA 4.298 4.298 4.172 0.126 RESID 24 (S): C 177.419 177.419 176.118 1.301 RESID 24 (S): CA 61.975 61.975 62.478 -0.503 RESID 24 (S): CB 61.975 61.975 62.774 -0.799 RESID 24 (S): H 8.479 8.479 9.081 -0.602 RESID 25 (K): N 123.099 123.099 121.273 1.826 RESID 25 (K): HA 4.179 4.179 4.212 -0.033 RESID 25 (K): C 180.064 180.064 178.759 1.305 RESID 25 (K): CA 58.305 58.305 57.972 0.333 RESID 25 (K): CB 31.671 31.671 31.825 -0.154 RESID 25 (K): H 7.734 7.734 7.850 -0.116 RESID 26 (F): N 123.746 123.746 121.167 2.579 RESID 26 (F): HA 3.850 3.850 3.944 -0.094 RESID 26 (F): C 176.469 176.469 176.599 -0.130 RESID 26 (F): CA 61.759 61.759 60.791 0.968 RESID 26 (F): CB 39.163 39.163 39.581 -0.418 RESID 26 (F): H 8.414 8.414 8.072 0.342 RESID 27 (E): N 118.957 118.957 119.439 -0.482 RESID 27 (E): HA 3.741 3.741 3.844 -0.103 RESID 27 (E): C 178.777 178.777 178.924 -0.147 RESID 27 (E): CA 59.617 59.617 59.453 0.164 RESID 27 (E): CB 28.682 28.682 29.414 -0.732 RESID 27 (E): H 8.497 8.497 8.388 0.109 RESID 28 (E): N 118.812 118.812 119.136 -0.324 RESID 28 (E): HA 3.921 3.921 3.924 -0.003 RESID 28 (E): C 179.241 179.241 178.619 0.622 RESID 28 (E): CA 59.245 59.245 59.558 -0.313 RESID 28 (E): CB 29.759 29.759 29.373 0.386 RESID 28 (E): H 7.967 7.967 8.615 -0.648 RESID 29 (H): N 118.117 118.117 119.510 -1.393 RESID 29 (H): HA 4.143 4.143 4.404 -0.261 RESID 29 (H): C 178.484 178.484 177.338 1.146 RESID 29 (H): CA 60.355 60.355 59.166 1.190 RESID 29 (H): CB 27.061 27.061 29.961 -2.900 RESID 29 (H): H 7.791 7.791 7.373 0.418 RESID 30 (V): N 122.416 122.416 120.259 2.157 RESID 30 (V): HA 3.408 3.408 3.456 -0.048 RESID 30 (V): C 178.303 178.303 177.416 0.887 RESID 30 (V): CA 67.875 67.875 66.093 1.782 RESID 30 (V): CB 31.767 31.767 31.462 0.305 RESID 30 (V): H 8.202 8.202 7.725 0.477 RESID 31 (E): N 115.746 115.746 117.034 -1.288 RESID 31 (E): HA 3.725 3.725 2.836 0.889 RESID 31 (E): C 178.071 178.071 177.191 0.880 RESID 31 (E): CA 58.027 58.027 57.892 0.135 RESID 31 (E): CB 28.771 28.771 29.072 -0.301 RESID 31 (E): H 7.969 7.969 8.052 -0.083 RESID 32 (S): N 115.845 115.845 111.973 3.872 RESID 32 (S): HA 4.223 4.223 4.216 0.007 RESID 32 (S): C 174.855 174.855 174.874 -0.019 RESID 32 (S): CA 60.645 60.645 60.562 0.083 RESID 32 (S): CB 62.815 62.815 63.421 -0.606 RESID 32 (S): H 7.584 7.584 7.240 0.344 RESID 33 (H): N 118.635 118.635 118.025 0.610 RESID 33 (H): HA 4.449 4.449 4.398 0.051 RESID 33 (H): C 175.524 175.524 175.510 0.014 RESID 33 (H): CA 57.026 57.026 58.099 -1.073 RESID 33 (H): CB 29.303 29.303 30.441 -1.138 RESID 33 (H): H 7.286 7.286 7.419 -0.133 RESID 34 (W): N 121.219 121.219 119.662 1.557 RESID 34 (W): HA 4.336 4.336 4.877 -0.541 RESID 34 (W): C 175.644 175.644 176.784 -1.140 RESID 34 (W): CA 58.324 58.324 55.094 3.230 RESID 34 (W): CB 29.262 29.262 28.511 0.751 RESID 34 (W): H 7.949 7.949 7.432 0.517 RESID 35 (K): N 122.872 122.872 123.641 -0.769 RESID 35 (K): HA 4.340 4.340 4.322 0.018 RESID 35 (K): C 175.286 175.286 175.829 -0.543 RESID 35 (K): CA 55.606 55.606 54.775 0.831 RESID 35 (K): CB 33.385 33.385 31.924 1.461 RESID 35 (K): H 8.581 8.581 8.854 -0.273 RESID 36 (V): N 122.386 122.386 125.743 -3.357 RESID 36 (V): HA 4.931 4.931 4.812 0.119 RESID 36 (V): C 176.320 176.320 175.866 0.454 RESID 36 (V): CA 60.355 60.355 60.103 0.252 RESID 36 (V): CB 34.607 34.607 33.294 1.313 RESID 36 (V): H 8.313 8.313 8.383 -0.070 RESID 37 (C): N 130.378 130.378 129.202 1.176 RESID 37 (C): HA 4.904 4.904 4.963 -0.059 RESID 37 (C): CA 57.460 57.460 56.523 0.937 RESID 37 (C): CB 30.638 30.638 27.892 2.747 RESID 37 (C): H 9.165 9.165 9.281 -0.116 RESID 38 (P): HA 4.583 4.583 4.321 0.262 RESID 38 (P): C 176.933 176.933 176.882 0.051 RESID 38 (P): CA 64.220 64.220 65.941 -1.721 RESID 38 (P): CB 32.315 32.315 31.848 0.467 RESID 39 (M): N 119.180 119.180 114.249 4.931 RESID 39 (M): HA 4.534 4.534 4.362 0.172 RESID 39 (M): C 176.454 176.454 177.644 -1.190 RESID 39 (M): CA 55.971 55.971 56.982 -1.011 RESID 39 (M): CB 32.539 32.539 32.119 0.420 RESID 39 (M): H 9.054 9.054 8.107 0.947 RESID 40 (C): N 118.414 118.414 116.258 2.156 RESID 40 (C): HA 5.023 5.023 4.544 0.479 RESID 40 (C): C 175.288 175.288 175.503 -0.215 RESID 40 (C): CA 58.570 58.570 58.691 -0.121 RESID 40 (C): CB 31.701 31.701 27.747 3.954 RESID 40 (C): H 8.096 8.096 7.426 0.670 RESID 41 (S): N 113.638 113.638 113.179 0.459 RESID 41 (S): HA 4.291 4.291 4.188 0.103 RESID 41 (S): C 173.193 173.193 173.009 0.184 RESID 41 (S): CA 60.401 60.401 59.720 0.681 RESID 41 (S): CB 62.177 62.177 61.432 0.745 RESID 41 (S): H 7.916 7.916 8.572 -0.656 RESID 42 (E): N 124.849 124.849 119.951 4.898 RESID 42 (E): HA 3.919 3.919 4.499 -0.580 RESID 42 (E): C 174.373 174.373 175.050 -0.677 RESID 42 (E): CA 58.350 58.350 54.915 3.435 RESID 42 (E): CB 29.652 29.652 32.060 -2.408 RESID 42 (E): H 8.483 8.483 7.723 0.760 RESID 43 (Q): N 122.061 122.061 122.808 -0.747 RESID 43 (Q): HA 5.042 5.042 4.450 0.592 RESID 43 (Q): C 175.251 175.251 175.102 0.149 RESID 43 (Q): CA 54.394 54.394 55.266 -0.872 RESID 43 (Q): CB 31.222 31.222 30.167 1.055 RESID 43 (Q): H 8.047 8.047 8.660 -0.613 RESID 44 (F): N 122.827 122.827 124.545 -1.718 RESID 44 (F): HA 4.678 4.678 4.639 0.039 RESID 44 (F): CA 54.994 54.994 55.934 -0.940 RESID 44 (F): CB 39.908 39.908 40.517 -0.609 RESID 44 (F): H 9.312 9.312 8.953 0.359 RESID 45 (P): HA 3.531 3.531 4.195 -0.664 RESID 45 (P): CA 61.211 61.211 61.626 -0.415 RESID 45 (P): CB 30.889 30.889 31.398 -0.508 RESID 46 (P): HA 4.164 4.164 4.435 -0.271 RESID 46 (P): C 176.621 176.621 177.204 -0.583 RESID 46 (P): CA 64.451 64.451 64.645 -0.194 RESID 46 (P): CB 31.890 31.890 32.057 -0.167 RESID 47 (D): N 113.411 113.411 115.768 -2.357 RESID 47 (D): HA 4.476 4.476 4.599 -0.123 RESID 47 (D): C 175.831 175.831 176.111 -0.280 RESID 47 (D): CA 52.883 52.883 54.200 -1.317 RESID 47 (D): CB 39.551 39.551 40.953 -1.402 RESID 47 (D): H 8.028 8.028 8.388 -0.360 RESID 48 (Y): N 122.527 122.527 119.705 2.822 RESID 48 (Y): HA 4.203 4.203 4.435 -0.232 RESID 48 (Y): C 175.189 175.189 175.131 0.058 RESID 48 (Y): CA 58.809 58.809 58.260 0.549 RESID 48 (Y): CB 39.307 39.307 39.828 -0.521 RESID 48 (Y): H 7.812 7.812 7.655 0.157 RESID 49 (D): N 125.426 125.426 119.774 5.652 RESID 49 (D): HA 4.309 4.309 4.755 -0.446 RESID 49 (D): C 176.996 176.996 176.835 0.161 RESID 49 (D): CA 54.877 54.877 53.510 1.367 RESID 49 (D): CB 42.305 42.305 42.072 0.233 RESID 49 (D): H 8.012 8.012 8.167 -0.155 RESID 50 (Q): N 126.958 126.958 125.946 1.012 RESID 50 (Q): HA 3.989 3.989 4.109 -0.120 RESID 50 (Q): C 177.779 177.779 177.643 0.136 RESID 50 (Q): CA 58.918 58.918 58.975 -0.057 RESID 50 (Q): CB 28.258 28.258 28.500 -0.242 RESID 50 (Q): H 8.873 8.873 8.955 -0.082 RESID 51 (Q): N 117.767 117.767 119.367 -1.600 RESID 51 (Q): HA 4.153 4.153 4.139 0.014 RESID 51 (Q): C 179.003 179.003 178.500 0.503 RESID 51 (Q): CA 59.130 59.130 58.602 0.528 RESID 51 (Q): CB 28.370 28.370 28.637 -0.267 RESID 51 (Q): H 8.425 8.425 8.046 0.379 RESID 52 (V): N 122.144 122.144 120.057 2.087 RESID 52 (V): HA 3.563 3.563 3.728 -0.165 RESID 52 (V): C 179.252 179.252 177.938 1.314 RESID 52 (V): CA 66.530 66.530 65.716 0.814 RESID 52 (V): CB 31.615 31.615 30.894 0.721 RESID 52 (V): H 7.864 7.864 7.817 0.047 RESID 53 (F): N 122.104 122.104 122.160 -0.056 RESID 53 (F): HA 3.776 3.776 4.025 -0.249 RESID 53 (F): C 176.497 176.497 176.837 -0.340 RESID 53 (F): CA 61.517 61.517 61.428 0.089 RESID 53 (F): CB 39.103 39.103 39.109 -0.006 RESID 53 (F): H 8.291 8.291 8.173 0.118 RESID 54 (E): N 118.755 118.755 119.613 -0.858 RESID 54 (E): HA 3.690 3.690 3.837 -0.147 RESID 54 (E): C 179.450 179.450 179.398 0.052 RESID 54 (E): CA 59.846 59.846 59.828 0.019 RESID 54 (E): CB 28.961 28.961 28.890 0.072 RESID 54 (E): H 8.613 8.613 8.807 -0.194 RESID 55 (R): N 119.023 119.023 118.466 0.557 RESID 55 (R): HA 4.007 4.007 4.126 -0.119 RESID 55 (R): C 178.908 178.908 178.772 0.136 RESID 55 (R): CA 59.150 59.150 58.262 0.888 RESID 55 (R): CB 29.846 29.846 29.719 0.127 RESID 55 (R): H 8.006 8.006 8.465 -0.459 RESID 56 (H): N 119.517 119.517 120.334 -0.817 RESID 56 (H): HA 4.112 4.112 4.372 -0.260 RESID 56 (H): C 178.078 178.078 177.978 0.100 RESID 56 (H): CA 60.357 60.357 59.468 0.889 RESID 56 (H): CB 26.817 26.817 29.425 -2.608 RESID 56 (H): H 7.921 7.921 7.740 0.181 RESID 57 (V): N 121.280 121.280 120.573 0.707 RESID 57 (V): HA 3.444 3.444 3.348 0.096 RESID 57 (V): C 177.845 177.845 178.265 -0.420 RESID 57 (V): CA 67.388 67.388 66.161 1.227 RESID 57 (V): CB 31.749 31.749 31.363 0.386 RESID 57 (V): H 8.131 8.131 8.345 -0.214 RESID 58 (Q): N 115.274 115.274 118.588 -3.314 RESID 58 (Q): HA 3.998 3.998 4.249 -0.251 RESID 58 (Q): C 178.690 178.690 178.718 -0.028 RESID 58 (Q): CA 57.951 57.951 58.828 -0.877 RESID 58 (Q): CB 28.260 28.260 28.191 0.069 RESID 58 (Q): H 7.745 7.745 8.423 -0.678 RESID 59 (T): N 112.271 112.271 111.256 1.015 RESID 59 (T): HA 4.078 4.078 4.049 0.029 RESID 59 (T): C 176.280 176.280 175.624 0.656 RESID 59 (T): CA 65.185 65.185 65.464 -0.279 RESID 59 (T): CB 69.186 69.186 68.273 0.913 RESID 59 (T): H 7.658 7.658 7.959 -0.301 RESID 60 (H): N 117.387 117.387 119.663 -2.276 RESID 60 (H): HA 4.362 4.362 4.235 0.127 RESID 60 (H): C 175.307 175.307 176.343 -1.036 RESID 60 (H): CA 57.055 57.055 58.505 -1.450 RESID 60 (H): CB 28.186 28.186 29.759 -1.573 RESID 60 (H): H 7.226 7.226 7.613 -0.387 RESID 61 (F): N 118.105 118.105 118.174 -0.069 RESID 61 (F): HA 4.647 4.647 4.444 0.203 RESID 61 (F): C 175.798 175.798 176.936 -1.138 RESID 61 (F): CA 57.751 57.751 60.051 -2.300 RESID 61 (F): CB 39.569 39.569 39.381 0.188 RESID 61 (F): H 7.601 7.601 7.689 -0.088 RESID 62 (D): N 120.979 120.979 119.955 1.024 RESID 62 (D): HA 4.577 4.577 4.522 0.055 RESID 62 (D): C 176.531 176.531 177.078 -0.547 RESID 62 (D): CA 54.888 54.888 55.916 -1.028 RESID 62 (D): CB 41.210 41.210 41.832 -0.622 RESID 62 (D): H 8.021 8.021 8.424 -0.403 RESID 63 (Q): N 120.043 120.043 116.295 3.748 RESID 63 (Q): HA 4.271 4.271 4.138 0.133 RESID 63 (Q): C 175.955 175.955 174.811 1.144 RESID 63 (Q): CA 56.147 56.147 56.888 -0.741 RESID 63 (Q): CB 29.184 29.184 26.865 2.319 RESID 63 (Q): H 8.274 8.274 8.113 0.161 RESID 64 (N): N 119.150 119.150 115.412 3.738 RESID 64 (N): HA 4.668 4.668 4.955 -0.287 RESID 64 (N): C 175.159 175.159 175.270 -0.111 RESID 64 (N): CA 53.645 53.645 53.639 0.006 RESID 64 (N): CB 38.855 38.855 40.893 -2.038 RESID 64 (N): H 8.406 8.406 8.475 -0.069 RESID 65 (V): N 119.684 119.684 123.386 -3.702 RESID 65 (V): HA 4.039 4.039 3.756 0.283 RESID 65 (V): C 175.835 175.835 175.446 0.389 RESID 65 (V): CA 62.523 62.523 64.466 -1.944 RESID 65 (V): CB 32.584 32.584 30.245 2.339 RESID 65 (V): H 7.904 7.904 9.000 -1.096 RESID 66 (L): N 124.819 124.819 120.365 4.454 RESID 66 (L): HA 4.267 4.267 3.946 0.321 RESID 66 (L): C 176.316 176.316 176.358 -0.042 RESID 66 (L): CA 54.899 54.899 55.647 -0.748 RESID 66 (L): CB 42.404 42.404 38.922 3.482 RESID 66 (L): H 8.115 8.115 8.051 0.064 RESID 67 (N): N 119.012 119.012 116.957 2.055 RESID 67 (N): HA 4.635 4.635 4.430 0.205 RESID 67 (N): C 174.316 174.316 175.933 -1.617 RESID 67 (N): CA 52.964 52.964 55.507 -2.543 RESID 67 (N): CB 39.576 39.576 38.978 0.598 RESID 67 (N): H 8.057 8.057 7.606 0.451 RESID 68 (F): N 121.187 121.187 119.883 1.304 RESID 68 (F): HA 4.654 4.654 4.636 0.018 RESID 68 (F): C 174.610 174.610 175.244 -0.634 RESID 68 (F): CA 57.397 57.397 57.507 -0.110 RESID 68 (F): CB 39.724 39.724 37.930 1.794 RESID 68 (F): H 8.208 8.208 7.829 0.379 N HA C CA CB H RESID 3 (H): 9.634 -0.000 0.977 0.393 -1.397 0.842 RESID 4 (M): 0.808 -0.151 0.831 0.310 0.186 0.835 RESID 5 (D): -3.385 -0.165 1.809 -0.682 -1.136 -0.170 RESID 6 (V): -5.107 -0.676 0.939 1.885 0.696 -0.465 RESID 7 (H): 3.434 -0.145 -0.326 0.286 0.933 0.442 RESID 8 (K): 0.507 -0.165 -0.527 1.202 2.968 0.789 RESID 9 (K): 2.036 0.039 -0.248 -0.431 2.099 0.176 RESID 10 (C): 2.933 0.309 ----- 0.778 3.233 0.054 RESID 11 (P): ----- 0.252 0.996 -0.827 0.850 ----- RESID 12 (L): 4.466 -0.011 -1.503 -0.669 2.118 1.292 RESID 13 (C): 7.501 0.216 -1.456 0.358 0.274 0.197 RESID 14 (E): -3.276 0.131 0.679 0.142 1.936 -0.443 RESID 15 (L): 3.438 -0.377 -0.829 1.679 0.219 0.964 RESID 16 (M): 0.411 -0.495 0.314 -0.401 -0.202 -0.091 RESID 17 (F): 0.267 -0.524 ----- 0.040 0.101 -0.324 RESID 18 (P): ----- -0.795 ----- 1.238 -0.406 ----- RESID 19 (P): ----- -0.085 -0.225 -1.400 -0.092 ----- RESID 20 (N): -0.137 -0.108 -0.679 0.688 -1.289 0.055 RESID 21 (Y): 1.389 -0.345 0.119 1.956 0.271 -0.623 RESID 22 (D): 4.196 -0.362 -0.164 2.159 -1.218 -0.606 RESID 23 (Q): 4.017 -0.114 -0.267 -0.265 -0.732 0.086 RESID 24 (S): 0.596 0.126 1.301 -0.503 -0.799 -0.602 RESID 25 (K): 1.826 -0.033 1.305 0.333 -0.154 -0.116 RESID 26 (F): 2.579 -0.094 -0.130 0.968 -0.418 0.342 RESID 27 (E): -0.482 -0.103 -0.147 0.164 -0.732 0.109 RESID 28 (E): -0.324 -0.003 0.622 -0.313 0.386 -0.648 RESID 29 (H): -1.393 -0.261 1.146 1.190 -2.900 0.418 RESID 30 (V): 2.157 -0.048 0.887 1.782 0.305 0.477 RESID 31 (E): -1.288 0.889 0.880 0.135 -0.301 -0.083 RESID 32 (S): 3.872 0.007 -0.019 0.083 -0.606 0.344 RESID 33 (H): 0.610 0.051 0.014 -1.073 -1.138 -0.133 RESID 34 (W): 1.557 -0.541 -1.140 3.230 0.751 0.517 RESID 35 (K): -0.769 0.018 -0.543 0.831 1.461 -0.273 RESID 36 (V): -3.357 0.119 0.454 0.252 1.313 -0.070 RESID 37 (C): 1.176 -0.059 ----- 0.937 2.747 -0.116 RESID 38 (P): ----- 0.262 0.051 -1.721 0.467 ----- RESID 39 (M): 4.931 0.172 -1.190 -1.011 0.420 0.947 RESID 40 (C): 2.156 0.479 -0.215 -0.121 3.954 0.670 RESID 41 (S): 0.459 0.103 0.184 0.681 0.745 -0.656 RESID 42 (E): 4.898 -0.580 -0.677 3.435 -2.408 0.760 RESID 43 (Q): -0.747 0.592 0.149 -0.872 1.055 -0.613 RESID 44 (F): -1.718 0.039 ----- -0.940 -0.609 0.359 RESID 45 (P): ----- -0.664 ----- -0.415 -0.508 ----- RESID 46 (P): ----- -0.271 -0.583 -0.194 -0.167 ----- RESID 47 (D): -2.357 -0.123 -0.280 -1.317 -1.402 -0.360 RESID 48 (Y): 2.822 -0.232 0.058 0.549 -0.521 0.157 RESID 49 (D): 5.652 -0.446 0.161 1.367 0.233 -0.155 RESID 50 (Q): 1.012 -0.120 0.136 -0.057 -0.242 -0.082 RESID 51 (Q): -1.600 0.014 0.503 0.528 -0.267 0.379 RESID 52 (V): 2.087 -0.165 1.314 0.814 0.721 0.047 RESID 53 (F): -0.056 -0.249 -0.340 0.089 -0.006 0.118 RESID 54 (E): -0.858 -0.147 0.052 0.019 0.072 -0.194 RESID 55 (R): 0.557 -0.119 0.136 0.888 0.127 -0.459 RESID 56 (H): -0.817 -0.260 0.100 0.889 -2.608 0.181 RESID 57 (V): 0.707 0.096 -0.420 1.227 0.386 -0.214 RESID 58 (Q): -3.314 -0.251 -0.028 -0.877 0.069 -0.678 RESID 59 (T): 1.015 0.029 0.656 -0.279 0.913 -0.301 RESID 60 (H): -2.276 0.127 -1.036 -1.450 -1.573 -0.387 RESID 61 (F): -0.069 0.203 -1.138 -2.300 0.188 -0.088 RESID 62 (D): 1.024 0.055 -0.547 -1.028 -0.622 -0.403 RESID 63 (Q): 3.748 0.133 1.144 -0.741 2.319 0.161 RESID 64 (N): 3.738 -0.287 -0.111 0.006 -2.038 -0.069 RESID 65 (V): -3.702 0.283 0.389 -1.944 2.339 -1.096 RESID 66 (L): 4.454 0.321 -0.042 -0.748 3.482 0.064 RESID 67 (N): 2.055 0.205 -1.617 -2.543 0.598 0.451 RESID 68 (F): 1.304 0.018 -0.634 -0.110 1.794 0.379 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 60 Average Difference: -1.083 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 67 Average Difference: 0.062 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.750 ppm Count: 61 Average Difference: -0.019 +/- 0.756 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 67 Average Difference: -0.101 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 67 Average Difference: -0.247 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 60 Average Difference: -0.035 +/- 0.486 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.283 0.148 RESID 2 (P): C 176.542 176.542 176.426 0.116 RESID 2 (P): CA 62.968 62.968 64.207 -1.239 RESID 2 (P): CB 32.299 32.299 32.025 0.274 RESID 3 (H): N 119.528 119.528 114.330 5.198 RESID 3 (H): HA 4.643 4.643 4.587 0.056 RESID 3 (H): C 174.598 174.598 175.524 -0.926 RESID 3 (H): CA 55.726 55.726 56.346 -0.619 RESID 3 (H): CB 29.495 29.495 31.398 -1.903 RESID 3 (H): H 8.651 8.651 8.205 0.446 RESID 4 (M): N 122.541 122.541 114.408 8.133 RESID 4 (M): HA 4.474 4.474 4.435 0.039 RESID 4 (M): C 175.419 175.419 174.369 1.050 RESID 4 (M): CA 55.207 55.207 56.549 -1.342 RESID 4 (M): CB 33.158 33.158 34.202 -1.044 RESID 4 (M): H 8.403 8.403 8.281 0.122 RESID 5 (D): N 122.333 122.333 121.048 1.285 RESID 5 (D): HA 4.625 4.625 4.774 -0.149 RESID 5 (D): C 175.734 175.734 174.783 0.951 RESID 5 (D): CA 54.259 54.259 53.402 0.857 RESID 5 (D): CB 41.323 41.323 43.112 -1.789 RESID 5 (D): H 8.513 8.513 8.285 0.228 RESID 6 (V): N 118.762 118.762 121.164 -2.402 RESID 6 (V): HA 4.145 4.145 4.320 -0.175 RESID 6 (V): C 175.686 175.686 175.422 0.264 RESID 6 (V): CA 61.855 61.855 61.668 0.187 RESID 6 (V): CB 32.997 32.997 31.852 1.145 RESID 6 (V): H 8.011 8.011 8.140 -0.129 RESID 7 (H): N 121.430 121.430 119.536 1.894 RESID 7 (H): HA 4.499 4.499 4.659 -0.160 RESID 7 (H): C 174.456 174.456 174.453 0.003 RESID 7 (H): CA 56.097 56.097 57.016 -0.919 RESID 7 (H): CB 30.624 30.624 30.634 -0.009 RESID 7 (H): H 8.323 8.323 8.722 -0.399 RESID 8 (K): N 122.591 122.591 120.656 1.935 RESID 8 (K): HA 4.321 4.321 4.462 -0.141 RESID 8 (K): C 174.443 174.443 174.154 0.289 RESID 8 (K): CA 55.896 55.896 55.309 0.587 RESID 8 (K): CB 33.984 33.984 34.064 -0.080 RESID 8 (K): H 8.515 8.515 7.732 0.783 RESID 9 (K): N 124.787 124.787 122.997 1.790 RESID 9 (K): HA 5.178 5.178 5.549 -0.371 RESID 9 (K): C 176.374 176.374 175.923 0.451 RESID 9 (K): CA 54.570 54.570 54.326 0.244 RESID 9 (K): CB 35.487 35.487 35.127 0.360 RESID 9 (K): H 8.383 8.383 8.203 0.180 RESID 10 (C): N 129.698 129.698 125.026 4.672 RESID 10 (C): HA 4.816 4.816 4.570 0.246 RESID 10 (C): CA 57.960 57.960 57.354 0.606 RESID 10 (C): CB 30.731 30.731 26.492 4.239 RESID 10 (C): H 8.999 8.999 8.932 0.067 RESID 11 (P): HA 4.582 4.582 4.614 -0.032 RESID 11 (P): C 177.219 177.219 176.111 1.108 RESID 11 (P): CA 64.201 64.201 64.738 -0.537 RESID 11 (P): CB 32.321 32.321 31.622 0.699 RESID 12 (L): N 121.846 121.846 117.556 4.290 RESID 12 (L): HA 4.406 4.406 4.432 -0.026 RESID 12 (L): C 176.492 176.492 178.316 -1.824 RESID 12 (L): CA 55.144 55.144 56.063 -0.919 RESID 12 (L): CB 43.242 43.242 40.723 2.519 RESID 12 (L): H 9.347 9.347 7.901 1.446 RESID 13 (C): N 119.509 119.509 112.915 6.594 RESID 13 (C): HA 4.941 4.941 4.751 0.190 RESID 13 (C): C 173.792 173.792 175.259 -1.467 RESID 13 (C): CA 58.541 58.541 57.660 0.881 RESID 13 (C): CB 30.889 30.889 29.973 0.916 RESID 13 (C): H 7.879 7.879 7.546 0.333 RESID 14 (E): N 114.443 114.443 120.488 -6.045 RESID 14 (E): HA 4.164 4.164 4.115 0.049 RESID 14 (E): C 175.831 175.831 174.988 0.843 RESID 14 (E): CA 57.399 57.399 57.161 0.238 RESID 14 (E): CB 28.737 28.737 26.875 1.862 RESID 14 (E): H 8.112 8.112 8.475 -0.363 RESID 15 (L): N 124.338 124.338 121.685 2.653 RESID 15 (L): HA 3.868 3.868 4.787 -0.919 RESID 15 (L): C 174.900 174.900 175.189 -0.289 RESID 15 (L): CA 57.105 57.105 53.536 3.569 RESID 15 (L): CB 43.170 43.170 45.746 -2.576 RESID 15 (L): H 8.403 8.403 7.963 0.440 RESID 16 (M): N 121.138 121.138 124.899 -3.761 RESID 16 (M): HA 4.964 4.964 4.727 0.237 RESID 16 (M): C 175.457 175.457 175.183 0.274 RESID 16 (M): CA 53.699 53.699 55.546 -1.847 RESID 16 (M): CB 34.779 34.779 33.587 1.192 RESID 16 (M): H 7.738 7.738 8.488 -0.750 RESID 17 (F): N 122.417 122.417 127.106 -4.689 RESID 17 (F): HA 4.534 4.534 5.055 -0.521 RESID 17 (F): CA 55.570 55.570 55.920 -0.350 RESID 17 (F): CB 39.801 39.801 39.267 0.534 RESID 17 (F): H 8.868 8.868 8.773 0.095 RESID 18 (P): HA 4.557 4.557 4.876 -0.319 RESID 18 (P): CA 61.596 61.596 60.461 1.135 RESID 18 (P): CB 31.065 31.065 31.189 -0.123 RESID 19 (P): HA 4.221 4.221 4.513 -0.292 RESID 19 (P): C 176.899 176.899 175.850 1.049 RESID 19 (P): CA 64.173 64.173 64.050 0.123 RESID 19 (P): CB 31.830 31.830 31.607 0.223 RESID 20 (N): N 113.731 113.731 116.088 -2.357 RESID 20 (N): HA 4.561 4.561 4.724 -0.163 RESID 20 (N): C 174.737 174.737 174.614 0.123 RESID 20 (N): CA 52.884 52.884 53.005 -0.122 RESID 20 (N): CB 37.271 37.271 39.254 -1.983 RESID 20 (N): H 8.330 8.330 8.213 0.117 RESID 21 (Y): N 121.548 121.548 120.960 0.588 RESID 21 (Y): HA 4.204 4.204 4.646 -0.442 RESID 21 (Y): C 174.916 174.916 174.538 0.378 RESID 21 (Y): CA 58.941 58.941 57.432 1.509 RESID 21 (Y): CB 39.454 39.454 39.492 -0.039 RESID 21 (Y): H 7.666 7.666 7.826 -0.160 RESID 22 (D): N 126.191 126.191 121.714 4.477 RESID 22 (D): HA 4.264 4.264 4.641 -0.377 RESID 22 (D): C 176.536 176.536 176.628 -0.092 RESID 22 (D): CA 54.927 54.927 52.563 2.364 RESID 22 (D): CB 42.327 42.327 43.376 -1.048 RESID 22 (D): H 7.832 7.832 8.482 -0.650 RESID 23 (Q): N 127.794 127.794 123.376 4.418 RESID 23 (Q): HA 3.990 3.990 4.139 -0.149 RESID 23 (Q): C 178.011 178.011 178.260 -0.249 RESID 23 (Q): CA 58.955 58.955 59.014 -0.059 RESID 23 (Q): CB 27.982 27.982 28.696 -0.714 RESID 23 (Q): H 8.891 8.891 8.841 0.050 RESID 24 (S): N 115.542 115.542 113.951 1.591 RESID 24 (S): HA 4.298 4.298 4.238 0.060 RESID 24 (S): C 177.419 177.419 176.346 1.073 RESID 24 (S): CA 61.975 61.975 60.978 0.997 RESID 24 (S): CB 61.975 61.975 62.939 -0.964 RESID 24 (S): H 8.479 8.479 8.935 -0.456 RESID 25 (K): N 123.099 123.099 121.080 2.019 RESID 25 (K): HA 4.179 4.179 4.389 -0.210 RESID 25 (K): C 180.064 180.064 179.272 0.792 RESID 25 (K): CA 58.305 58.305 58.471 -0.166 RESID 25 (K): CB 31.671 31.671 31.994 -0.323 RESID 25 (K): H 7.734 7.734 7.884 -0.150 RESID 26 (F): N 123.746 123.746 121.089 2.657 RESID 26 (F): HA 3.850 3.850 4.388 -0.538 RESID 26 (F): C 176.469 176.469 176.782 -0.313 RESID 26 (F): CA 61.759 61.759 61.102 0.657 RESID 26 (F): CB 39.163 39.163 39.188 -0.025 RESID 26 (F): H 8.414 8.414 8.425 -0.011 RESID 27 (E): N 118.957 118.957 118.987 -0.030 RESID 27 (E): HA 3.741 3.741 3.677 0.064 RESID 27 (E): C 178.777 178.777 178.750 0.027 RESID 27 (E): CA 59.617 59.617 59.413 0.204 RESID 27 (E): CB 28.682 28.682 29.261 -0.579 RESID 27 (E): H 8.497 8.497 7.918 0.579 RESID 28 (E): N 118.812 118.812 117.313 1.499 RESID 28 (E): HA 3.921 3.921 4.165 -0.244 RESID 28 (E): C 179.241 179.241 177.573 1.668 RESID 28 (E): CA 59.245 59.245 58.555 0.690 RESID 28 (E): CB 29.759 29.759 29.542 0.217 RESID 28 (E): H 7.967 7.967 7.932 0.035 RESID 29 (H): N 118.117 118.117 118.391 -0.274 RESID 29 (H): HA 4.143 4.143 4.444 -0.301 RESID 29 (H): C 178.484 178.484 177.264 1.220 RESID 29 (H): CA 60.355 60.355 57.824 2.531 RESID 29 (H): CB 27.061 27.061 31.130 -4.069 RESID 29 (H): H 7.791 7.791 7.447 0.344 RESID 30 (V): N 122.416 122.416 119.438 2.978 RESID 30 (V): HA 3.408 3.408 3.420 -0.012 RESID 30 (V): C 178.303 178.303 178.030 0.273 RESID 30 (V): CA 67.875 67.875 65.838 2.037 RESID 30 (V): CB 31.767 31.767 31.695 0.072 RESID 30 (V): H 8.202 8.202 7.835 0.367 RESID 31 (E): N 115.746 115.746 116.992 -1.246 RESID 31 (E): HA 3.725 3.725 3.147 0.578 RESID 31 (E): C 178.071 178.071 176.893 1.178 RESID 31 (E): CA 58.027 58.027 57.839 0.188 RESID 31 (E): CB 28.771 28.771 28.442 0.329 RESID 31 (E): H 7.969 7.969 8.257 -0.288 RESID 32 (S): N 115.845 115.845 113.749 2.096 RESID 32 (S): HA 4.223 4.223 4.271 -0.048 RESID 32 (S): C 174.855 174.855 175.704 -0.849 RESID 32 (S): CA 60.645 60.645 60.109 0.536 RESID 32 (S): CB 62.815 62.815 63.563 -0.748 RESID 32 (S): H 7.584 7.584 7.300 0.284 RESID 33 (H): N 118.635 118.635 120.231 -1.596 RESID 33 (H): HA 4.449 4.449 4.550 -0.101 RESID 33 (H): C 175.524 175.524 176.573 -1.049 RESID 33 (H): CA 57.026 57.026 58.582 -1.556 RESID 33 (H): CB 29.303 29.303 30.549 -1.246 RESID 33 (H): H 7.286 7.286 7.774 -0.488 RESID 34 (W): N 121.219 121.219 121.140 0.079 RESID 34 (W): HA 4.336 4.336 4.933 -0.597 RESID 34 (W): C 175.644 175.644 176.631 -0.987 RESID 34 (W): CA 58.324 58.324 56.065 2.259 RESID 34 (W): CB 29.262 29.262 28.187 1.075 RESID 34 (W): H 7.949 7.949 7.680 0.269 RESID 35 (K): N 122.872 122.872 124.367 -1.495 RESID 35 (K): HA 4.340 4.340 4.383 -0.043 RESID 35 (K): C 175.286 175.286 175.704 -0.418 RESID 35 (K): CA 55.606 55.606 54.454 1.152 RESID 35 (K): CB 33.385 33.385 32.503 0.882 RESID 35 (K): H 8.581 8.581 8.938 -0.357 RESID 36 (V): N 122.386 122.386 125.205 -2.819 RESID 36 (V): HA 4.931 4.931 4.926 0.005 RESID 36 (V): C 176.320 176.320 176.040 0.280 RESID 36 (V): CA 60.355 60.355 60.024 0.331 RESID 36 (V): CB 34.607 34.607 33.407 1.200 RESID 36 (V): H 8.313 8.313 8.511 -0.198 RESID 37 (C): N 130.378 130.378 128.748 1.630 RESID 37 (C): HA 4.904 4.904 5.004 -0.100 RESID 37 (C): CA 57.460 57.460 55.688 1.772 RESID 37 (C): CB 30.638 30.638 28.025 2.613 RESID 37 (C): H 9.165 9.165 9.167 -0.002 RESID 38 (P): HA 4.583 4.583 4.471 0.112 RESID 38 (P): C 176.933 176.933 176.412 0.521 RESID 38 (P): CA 64.220 64.220 64.636 -0.416 RESID 38 (P): CB 32.315 32.315 31.712 0.603 RESID 39 (M): N 119.180 119.180 114.223 4.957 RESID 39 (M): HA 4.534 4.534 4.624 -0.090 RESID 39 (M): C 176.454 176.454 175.579 0.875 RESID 39 (M): CA 55.971 55.971 55.613 0.358 RESID 39 (M): CB 32.539 32.539 33.443 -0.904 RESID 39 (M): H 9.054 9.054 7.577 1.477 RESID 40 (C): N 118.414 118.414 117.364 1.050 RESID 40 (C): HA 5.023 5.023 4.656 0.367 RESID 40 (C): C 175.288 175.288 175.228 0.060 RESID 40 (C): CA 58.570 58.570 58.643 -0.073 RESID 40 (C): CB 31.701 31.701 29.549 2.152 RESID 40 (C): H 8.096 8.096 7.876 0.220 RESID 41 (S): N 113.638 113.638 113.874 -0.236 RESID 41 (S): HA 4.291 4.291 4.205 0.086 RESID 41 (S): C 173.193 173.193 173.171 0.022 RESID 41 (S): CA 60.401 60.401 59.881 0.520 RESID 41 (S): CB 62.177 62.177 61.498 0.679 RESID 41 (S): H 7.916 7.916 8.689 -0.773 RESID 42 (E): N 124.849 124.849 120.031 4.818 RESID 42 (E): HA 3.919 3.919 4.440 -0.521 RESID 42 (E): C 174.373 174.373 174.949 -0.576 RESID 42 (E): CA 58.350 58.350 55.076 3.274 RESID 42 (E): CB 29.652 29.652 31.569 -1.917 RESID 42 (E): H 8.483 8.483 7.879 0.604 RESID 43 (Q): N 122.061 122.061 122.533 -0.472 RESID 43 (Q): HA 5.042 5.042 4.685 0.357 RESID 43 (Q): C 175.251 175.251 174.988 0.263 RESID 43 (Q): CA 54.394 54.394 54.879 -0.485 RESID 43 (Q): CB 31.222 31.222 30.634 0.589 RESID 43 (Q): H 8.047 8.047 8.613 -0.566 RESID 44 (F): N 122.827 122.827 123.809 -0.982 RESID 44 (F): HA 4.678 4.678 4.619 0.059 RESID 44 (F): CA 54.994 54.994 55.608 -0.615 RESID 44 (F): CB 39.908 39.908 40.901 -0.993 RESID 44 (F): H 9.312 9.312 9.048 0.264 RESID 45 (P): HA 3.531 3.531 4.269 -0.738 RESID 45 (P): CA 61.211 61.211 61.736 -0.525 RESID 45 (P): CB 30.889 30.889 31.299 -0.409 RESID 46 (P): HA 4.164 4.164 4.403 -0.239 RESID 46 (P): C 176.621 176.621 176.238 0.383 RESID 46 (P): CA 64.451 64.451 64.894 -0.444 RESID 46 (P): CB 31.890 31.890 32.065 -0.175 RESID 47 (D): N 113.411 113.411 116.942 -3.531 RESID 47 (D): HA 4.476 4.476 4.645 -0.169 RESID 47 (D): C 175.831 175.831 175.483 0.348 RESID 47 (D): CA 52.883 52.883 53.856 -0.973 RESID 47 (D): CB 39.551 39.551 40.492 -0.941 RESID 47 (D): H 8.028 8.028 8.161 -0.133 RESID 48 (Y): N 122.527 122.527 121.331 1.196 RESID 48 (Y): HA 4.203 4.203 4.405 -0.202 RESID 48 (Y): C 175.189 175.189 174.914 0.275 RESID 48 (Y): CA 58.809 58.809 58.961 -0.152 RESID 48 (Y): CB 39.307 39.307 39.526 -0.219 RESID 48 (Y): H 7.812 7.812 7.581 0.231 RESID 49 (D): N 125.426 125.426 124.598 0.828 RESID 49 (D): HA 4.309 4.309 4.599 -0.290 RESID 49 (D): C 176.996 176.996 177.191 -0.195 RESID 49 (D): CA 54.877 54.877 54.460 0.417 RESID 49 (D): CB 42.305 42.305 42.567 -0.262 RESID 49 (D): H 8.012 8.012 8.088 -0.076 RESID 50 (Q): N 126.958 126.958 125.769 1.189 RESID 50 (Q): HA 3.989 3.989 4.095 -0.106 RESID 50 (Q): C 177.779 177.779 177.812 -0.033 RESID 50 (Q): CA 58.918 58.918 58.727 0.191 RESID 50 (Q): CB 28.258 28.258 28.616 -0.358 RESID 50 (Q): H 8.873 8.873 8.771 0.102 RESID 51 (Q): N 117.767 117.767 119.801 -2.034 RESID 51 (Q): HA 4.153 4.153 4.138 0.015 RESID 51 (Q): C 179.003 179.003 178.346 0.657 RESID 51 (Q): CA 59.130 59.130 58.693 0.437 RESID 51 (Q): CB 28.370 28.370 28.081 0.289 RESID 51 (Q): H 8.425 8.425 8.865 -0.440 RESID 52 (V): N 122.144 122.144 119.790 2.354 RESID 52 (V): HA 3.563 3.563 3.793 -0.230 RESID 52 (V): C 179.252 179.252 178.343 0.909 RESID 52 (V): CA 66.530 66.530 65.731 0.799 RESID 52 (V): CB 31.615 31.615 30.611 1.004 RESID 52 (V): H 7.864 7.864 7.836 0.028 RESID 53 (F): N 122.104 122.104 122.167 -0.063 RESID 53 (F): HA 3.776 3.776 4.118 -0.342 RESID 53 (F): C 176.497 176.497 177.091 -0.594 RESID 53 (F): CA 61.517 61.517 61.840 -0.323 RESID 53 (F): CB 39.103 39.103 39.224 -0.121 RESID 53 (F): H 8.291 8.291 8.749 -0.458 RESID 54 (E): N 118.755 118.755 119.572 -0.817 RESID 54 (E): HA 3.690 3.690 3.855 -0.165 RESID 54 (E): C 179.450 179.450 179.162 0.288 RESID 54 (E): CA 59.846 59.846 59.977 -0.131 RESID 54 (E): CB 28.961 28.961 29.387 -0.426 RESID 54 (E): H 8.613 8.613 8.946 -0.333 RESID 55 (R): N 119.023 119.023 118.346 0.677 RESID 55 (R): HA 4.007 4.007 4.167 -0.160 RESID 55 (R): C 178.908 178.908 178.851 0.057 RESID 55 (R): CA 59.150 59.150 58.153 0.997 RESID 55 (R): CB 29.846 29.846 29.641 0.205 RESID 55 (R): H 8.006 8.006 8.217 -0.211 RESID 56 (H): N 119.517 119.517 120.325 -0.808 RESID 56 (H): HA 4.112 4.112 4.346 -0.234 RESID 56 (H): C 178.078 178.078 177.641 0.437 RESID 56 (H): CA 60.357 60.357 59.801 0.556 RESID 56 (H): CB 26.817 26.817 29.675 -2.858 RESID 56 (H): H 7.921 7.921 8.044 -0.123 RESID 57 (V): N 121.280 121.280 119.363 1.917 RESID 57 (V): HA 3.444 3.444 3.385 0.059 RESID 57 (V): C 177.845 177.845 178.342 -0.497 RESID 57 (V): CA 67.388 67.388 65.851 1.537 RESID 57 (V): CB 31.749 31.749 31.531 0.218 RESID 57 (V): H 8.131 8.131 8.158 -0.027 RESID 58 (Q): N 115.274 115.274 117.407 -2.133 RESID 58 (Q): HA 3.998 3.998 4.301 -0.303 RESID 58 (Q): C 178.690 178.690 178.402 0.288 RESID 58 (Q): CA 57.951 57.951 58.369 -0.418 RESID 58 (Q): CB 28.260 28.260 28.136 0.124 RESID 58 (Q): H 7.745 7.745 8.415 -0.670 RESID 59 (T): N 112.271 112.271 114.649 -2.378 RESID 59 (T): HA 4.078 4.078 4.152 -0.074 RESID 59 (T): C 176.280 176.280 176.309 -0.029 RESID 59 (T): CA 65.185 65.185 64.447 0.738 RESID 59 (T): CB 69.186 69.186 68.776 0.410 RESID 59 (T): H 7.658 7.658 8.069 -0.411 RESID 60 (H): N 117.387 117.387 119.561 -2.174 RESID 60 (H): HA 4.362 4.362 4.303 0.059 RESID 60 (H): C 175.307 175.307 176.081 -0.774 RESID 60 (H): CA 57.055 57.055 58.761 -1.706 RESID 60 (H): CB 28.186 28.186 29.901 -1.714 RESID 60 (H): H 7.226 7.226 7.735 -0.509 RESID 61 (F): N 118.105 118.105 118.078 0.027 RESID 61 (F): HA 4.647 4.647 4.491 0.156 RESID 61 (F): C 175.798 175.798 177.084 -1.286 RESID 61 (F): CA 57.751 57.751 60.628 -2.877 RESID 61 (F): CB 39.569 39.569 39.303 0.266 RESID 61 (F): H 7.601 7.601 7.455 0.146 RESID 62 (D): N 120.979 120.979 119.742 1.237 RESID 62 (D): HA 4.577 4.577 4.395 0.182 RESID 62 (D): C 176.531 176.531 177.072 -0.541 RESID 62 (D): CA 54.888 54.888 57.133 -2.245 RESID 62 (D): CB 41.210 41.210 41.540 -0.330 RESID 62 (D): H 8.021 8.021 8.451 -0.430 RESID 63 (Q): N 120.043 120.043 113.904 6.139 RESID 63 (Q): HA 4.271 4.271 3.957 0.314 RESID 63 (Q): C 175.955 175.955 174.559 1.396 RESID 63 (Q): CA 56.147 56.147 56.926 -0.779 RESID 63 (Q): CB 29.184 29.184 27.037 2.147 RESID 63 (Q): H 8.274 8.274 8.294 -0.020 RESID 64 (N): N 119.150 119.150 112.870 6.280 RESID 64 (N): HA 4.668 4.668 4.481 0.186 RESID 64 (N): C 175.159 175.159 175.520 -0.361 RESID 64 (N): CA 53.645 53.645 53.991 -0.346 RESID 64 (N): CB 38.855 38.855 37.704 1.151 RESID 64 (N): H 8.406 8.406 8.327 0.079 RESID 65 (V): N 119.684 119.684 110.924 8.760 RESID 65 (V): HA 4.039 4.039 4.063 -0.024 RESID 65 (V): C 175.835 175.835 175.713 0.122 RESID 65 (V): CA 62.523 62.523 63.301 -0.778 RESID 65 (V): CB 32.584 32.584 31.579 1.005 RESID 65 (V): H 7.904 7.904 7.827 0.077 RESID 66 (L): N 124.819 124.819 123.653 1.166 RESID 66 (L): HA 4.267 4.267 4.503 -0.236 RESID 66 (L): C 176.316 176.316 176.629 -0.313 RESID 66 (L): CA 54.899 54.899 54.111 0.787 RESID 66 (L): CB 42.404 42.404 39.857 2.547 RESID 66 (L): H 8.115 8.115 7.857 0.258 RESID 67 (N): N 119.012 119.012 122.860 -3.848 RESID 67 (N): HA 4.635 4.635 4.697 -0.062 RESID 67 (N): C 174.316 174.316 175.497 -1.181 RESID 67 (N): CA 52.964 52.964 52.955 0.009 RESID 67 (N): CB 39.576 39.576 37.829 1.747 RESID 67 (N): H 8.057 8.057 8.726 -0.669 RESID 68 (F): N 121.187 121.187 120.437 0.750 RESID 68 (F): HA 4.654 4.654 4.483 0.171 RESID 68 (F): C 174.610 174.610 175.325 -0.715 RESID 68 (F): CA 57.397 57.397 59.080 -1.683 RESID 68 (F): CB 39.724 39.724 39.659 0.065 RESID 68 (F): H 8.208 8.208 8.139 0.069 N HA C CA CB H RESID 3 (H): 5.198 0.056 -0.926 -0.619 -1.903 0.446 RESID 4 (M): 8.133 0.039 1.050 -1.342 -1.044 0.122 RESID 5 (D): 1.285 -0.149 0.951 0.857 -1.789 0.228 RESID 6 (V): -2.402 -0.175 0.264 0.187 1.145 -0.129 RESID 7 (H): 1.894 -0.160 0.003 -0.919 -0.009 -0.399 RESID 8 (K): 1.935 -0.141 0.289 0.587 -0.080 0.783 RESID 9 (K): 1.790 -0.371 0.451 0.244 0.360 0.180 RESID 10 (C): 4.672 0.246 ----- 0.606 4.239 0.067 RESID 11 (P): ----- -0.032 1.108 -0.537 0.699 ----- RESID 12 (L): 4.290 -0.026 -1.824 -0.919 2.519 1.446 RESID 13 (C): 6.594 0.190 -1.467 0.881 0.916 0.333 RESID 14 (E): -6.045 0.049 0.843 0.238 1.862 -0.363 RESID 15 (L): 2.653 -0.919 -0.289 3.569 -2.576 0.440 RESID 16 (M): -3.761 0.237 0.274 -1.847 1.192 -0.750 RESID 17 (F): -4.689 -0.521 ----- -0.350 0.534 0.095 RESID 18 (P): ----- -0.319 ----- 1.135 -0.123 ----- RESID 19 (P): ----- -0.292 1.049 0.123 0.223 ----- RESID 20 (N): -2.357 -0.163 0.123 -0.122 -1.983 0.117 RESID 21 (Y): 0.588 -0.442 0.378 1.509 -0.039 -0.160 RESID 22 (D): 4.477 -0.377 -0.092 2.364 -1.048 -0.650 RESID 23 (Q): 4.418 -0.149 -0.249 -0.059 -0.714 0.050 RESID 24 (S): 1.591 0.060 1.073 0.997 -0.964 -0.456 RESID 25 (K): 2.019 -0.210 0.792 -0.166 -0.323 -0.150 RESID 26 (F): 2.657 -0.538 -0.313 0.657 -0.025 -0.011 RESID 27 (E): -0.030 0.064 0.027 0.204 -0.579 0.579 RESID 28 (E): 1.499 -0.244 1.668 0.690 0.217 0.035 RESID 29 (H): -0.274 -0.301 1.220 2.531 -4.069 0.344 RESID 30 (V): 2.978 -0.012 0.273 2.037 0.072 0.367 RESID 31 (E): -1.246 0.578 1.178 0.188 0.329 -0.288 RESID 32 (S): 2.096 -0.048 -0.849 0.536 -0.748 0.284 RESID 33 (H): -1.596 -0.101 -1.049 -1.556 -1.246 -0.488 RESID 34 (W): 0.079 -0.597 -0.987 2.259 1.075 0.269 RESID 35 (K): -1.495 -0.043 -0.418 1.152 0.882 -0.357 RESID 36 (V): -2.819 0.005 0.280 0.331 1.200 -0.198 RESID 37 (C): 1.630 -0.100 ----- 1.772 2.613 -0.002 RESID 38 (P): ----- 0.112 0.521 -0.416 0.603 ----- RESID 39 (M): 4.957 -0.090 0.875 0.358 -0.904 1.477 RESID 40 (C): 1.050 0.367 0.060 -0.073 2.152 0.220 RESID 41 (S): -0.236 0.086 0.022 0.520 0.679 -0.773 RESID 42 (E): 4.818 -0.521 -0.576 3.274 -1.917 0.604 RESID 43 (Q): -0.472 0.357 0.263 -0.485 0.589 -0.566 RESID 44 (F): -0.982 0.059 ----- -0.615 -0.993 0.264 RESID 45 (P): ----- -0.738 ----- -0.525 -0.409 ----- RESID 46 (P): ----- -0.239 0.383 -0.444 -0.175 ----- RESID 47 (D): -3.531 -0.169 0.348 -0.973 -0.941 -0.133 RESID 48 (Y): 1.196 -0.202 0.275 -0.152 -0.219 0.231 RESID 49 (D): 0.828 -0.290 -0.195 0.417 -0.262 -0.076 RESID 50 (Q): 1.189 -0.106 -0.033 0.191 -0.358 0.102 RESID 51 (Q): -2.034 0.015 0.657 0.437 0.289 -0.440 RESID 52 (V): 2.354 -0.230 0.909 0.799 1.004 0.028 RESID 53 (F): -0.063 -0.342 -0.594 -0.323 -0.121 -0.458 RESID 54 (E): -0.817 -0.165 0.288 -0.131 -0.426 -0.333 RESID 55 (R): 0.677 -0.160 0.057 0.997 0.205 -0.211 RESID 56 (H): -0.808 -0.234 0.437 0.556 -2.858 -0.123 RESID 57 (V): 1.917 0.059 -0.497 1.537 0.218 -0.027 RESID 58 (Q): -2.133 -0.303 0.288 -0.418 0.124 -0.670 RESID 59 (T): -2.378 -0.074 -0.029 0.738 0.410 -0.411 RESID 60 (H): -2.174 0.059 -0.774 -1.706 -1.714 -0.509 RESID 61 (F): 0.027 0.156 -1.286 -2.877 0.266 0.146 RESID 62 (D): 1.237 0.182 -0.541 -2.245 -0.330 -0.430 RESID 63 (Q): 6.139 0.314 1.396 -0.779 2.147 -0.020 RESID 64 (N): 6.280 0.186 -0.361 -0.346 1.151 0.079 RESID 65 (V): 8.760 -0.024 0.122 -0.778 1.005 0.077 RESID 66 (L): 1.166 -0.236 -0.313 0.787 2.547 0.258 RESID 67 (N): -3.848 -0.062 -1.181 0.009 1.747 -0.669 RESID 68 (F): 0.750 0.171 -0.715 -1.683 0.065 0.069 DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 60 Average Difference: -0.994 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 67 Average Difference: 0.102 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.741 ppm Count: 61 Average Difference: -0.078 +/- 0.743 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 67 Average Difference: -0.174 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 67 Average Difference: -0.070 +/- 1.373 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 60 Average Difference: 0.008 +/- 0.450 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.397 0.034 RESID 2 (P): C 176.542 176.542 176.130 0.412 RESID 2 (P): CA 62.968 62.968 63.208 -0.240 RESID 2 (P): CB 32.299 32.299 32.192 0.107 RESID 3 (H): N 119.528 119.528 121.729 -2.201 RESID 3 (H): HA 4.643 4.643 4.493 0.150 RESID 3 (H): C 174.598 174.598 175.618 -1.020 RESID 3 (H): CA 55.726 55.726 56.656 -0.930 RESID 3 (H): CB 29.495 29.495 30.516 -1.021 RESID 3 (H): H 8.651 8.651 8.189 0.462 RESID 4 (M): N 122.541 122.541 120.887 1.654 RESID 4 (M): HA 4.474 4.474 4.504 -0.030 RESID 4 (M): C 175.419 175.419 175.414 0.005 RESID 4 (M): CA 55.207 55.207 54.321 0.886 RESID 4 (M): CB 33.158 33.158 30.575 2.583 RESID 4 (M): H 8.403 8.403 7.956 0.447 RESID 5 (D): N 122.333 122.333 125.625 -3.292 RESID 5 (D): HA 4.625 4.625 4.824 -0.199 RESID 5 (D): C 175.734 175.734 174.652 1.082 RESID 5 (D): CA 54.259 54.259 53.747 0.512 RESID 5 (D): CB 41.323 41.323 41.640 -0.317 RESID 5 (D): H 8.513 8.513 8.222 0.291 RESID 6 (V): N 118.762 118.762 125.315 -6.553 RESID 6 (V): HA 4.145 4.145 4.684 -0.539 RESID 6 (V): C 175.686 175.686 175.033 0.653 RESID 6 (V): CA 61.855 61.855 60.529 1.326 RESID 6 (V): CB 32.997 32.997 33.102 -0.105 RESID 6 (V): H 8.011 8.011 8.539 -0.528 RESID 7 (H): N 121.430 121.430 117.377 4.053 RESID 7 (H): HA 4.499 4.499 4.753 -0.254 RESID 7 (H): C 174.456 174.456 175.038 -0.582 RESID 7 (H): CA 56.097 56.097 55.414 0.683 RESID 7 (H): CB 30.624 30.624 29.967 0.657 RESID 7 (H): H 8.323 8.323 7.461 0.862 RESID 8 (K): N 122.591 122.591 122.023 0.568 RESID 8 (K): HA 4.321 4.321 4.322 -0.001 RESID 8 (K): C 174.443 174.443 174.935 -0.492 RESID 8 (K): CA 55.896 55.896 54.571 1.325 RESID 8 (K): CB 33.984 33.984 31.386 2.598 RESID 8 (K): H 8.515 8.515 8.005 0.510 RESID 9 (K): N 124.787 124.787 121.894 2.893 RESID 9 (K): HA 5.178 5.178 5.304 -0.126 RESID 9 (K): C 176.374 176.374 176.940 -0.566 RESID 9 (K): CA 54.570 54.570 54.523 0.047 RESID 9 (K): CB 35.487 35.487 34.654 0.833 RESID 9 (K): H 8.383 8.383 8.216 0.167 RESID 10 (C): N 129.698 129.698 124.190 5.508 RESID 10 (C): HA 4.816 4.816 4.613 0.203 RESID 10 (C): CA 57.960 57.960 59.777 -1.817 RESID 10 (C): CB 30.731 30.731 25.895 4.836 RESID 10 (C): H 8.999 8.999 8.850 0.149 RESID 11 (P): HA 4.582 4.582 4.407 0.175 RESID 11 (P): C 177.219 177.219 176.708 0.511 RESID 11 (P): CA 64.201 64.201 65.114 -0.913 RESID 11 (P): CB 32.321 32.321 31.896 0.424 RESID 12 (L): N 121.846 121.846 115.326 6.520 RESID 12 (L): HA 4.406 4.406 4.419 -0.013 RESID 12 (L): C 176.492 176.492 177.405 -0.913 RESID 12 (L): CA 55.144 55.144 55.275 -0.131 RESID 12 (L): CB 43.242 43.242 41.692 1.550 RESID 12 (L): H 9.347 9.347 8.179 1.168 RESID 13 (C): N 119.509 119.509 117.524 1.985 RESID 13 (C): HA 4.941 4.941 4.690 0.251 RESID 13 (C): C 173.792 173.792 174.704 -0.912 RESID 13 (C): CA 58.541 58.541 59.196 -0.655 RESID 13 (C): CB 30.889 30.889 29.846 1.044 RESID 13 (C): H 7.879 7.879 7.635 0.244 RESID 14 (E): N 114.443 114.443 118.749 -4.306 RESID 14 (E): HA 4.164 4.164 4.069 0.095 RESID 14 (E): C 175.831 175.831 174.895 0.936 RESID 14 (E): CA 57.399 57.399 57.355 0.044 RESID 14 (E): CB 28.737 28.737 26.885 1.852 RESID 14 (E): H 8.112 8.112 8.638 -0.526 RESID 15 (L): N 124.338 124.338 120.511 3.827 RESID 15 (L): HA 3.868 3.868 4.707 -0.839 RESID 15 (L): C 174.900 174.900 175.252 -0.352 RESID 15 (L): CA 57.105 57.105 53.208 3.897 RESID 15 (L): CB 43.170 43.170 45.303 -2.133 RESID 15 (L): H 8.403 8.403 7.889 0.514 RESID 16 (M): N 121.138 121.138 124.822 -3.684 RESID 16 (M): HA 4.964 4.964 4.589 0.375 RESID 16 (M): C 175.457 175.457 174.639 0.818 RESID 16 (M): CA 53.699 53.699 55.400 -1.701 RESID 16 (M): CB 34.779 34.779 33.425 1.354 RESID 16 (M): H 7.738 7.738 8.447 -0.709 RESID 17 (F): N 122.417 122.417 127.096 -4.679 RESID 17 (F): HA 4.534 4.534 4.980 -0.446 RESID 17 (F): CA 55.570 55.570 55.178 0.392 RESID 17 (F): CB 39.801 39.801 39.751 0.050 RESID 17 (F): H 8.868 8.868 8.310 0.558 RESID 18 (P): HA 4.557 4.557 4.902 -0.345 RESID 18 (P): CA 61.596 61.596 60.675 0.921 RESID 18 (P): CB 31.065 31.065 31.485 -0.420 RESID 19 (P): HA 4.221 4.221 4.502 -0.281 RESID 19 (P): C 176.899 176.899 176.213 0.686 RESID 19 (P): CA 64.173 64.173 63.950 0.223 RESID 19 (P): CB 31.830 31.830 31.106 0.724 RESID 20 (N): N 113.731 113.731 115.056 -1.325 RESID 20 (N): HA 4.561 4.561 4.633 -0.072 RESID 20 (N): C 174.737 174.737 175.586 -0.849 RESID 20 (N): CA 52.884 52.884 52.720 0.164 RESID 20 (N): CB 37.271 37.271 39.248 -1.977 RESID 20 (N): H 8.330 8.330 8.080 0.250 RESID 21 (Y): N 121.548 121.548 122.094 -0.546 RESID 21 (Y): HA 4.204 4.204 4.571 -0.367 RESID 21 (Y): C 174.916 174.916 174.592 0.324 RESID 21 (Y): CA 58.941 58.941 57.244 1.697 RESID 21 (Y): CB 39.454 39.454 38.989 0.465 RESID 21 (Y): H 7.666 7.666 8.073 -0.407 RESID 22 (D): N 126.191 126.191 121.500 4.691 RESID 22 (D): HA 4.264 4.264 4.667 -0.403 RESID 22 (D): C 176.536 176.536 176.972 -0.436 RESID 22 (D): CA 54.927 54.927 52.710 2.217 RESID 22 (D): CB 42.327 42.327 43.405 -1.078 RESID 22 (D): H 7.832 7.832 8.425 -0.593 RESID 23 (Q): N 127.794 127.794 123.614 4.180 RESID 23 (Q): HA 3.990 3.990 4.108 -0.118 RESID 23 (Q): C 178.011 178.011 178.219 -0.208 RESID 23 (Q): CA 58.955 58.955 59.082 -0.127 RESID 23 (Q): CB 27.982 27.982 28.496 -0.514 RESID 23 (Q): H 8.891 8.891 8.857 0.034 RESID 24 (S): N 115.542 115.542 113.059 2.483 RESID 24 (S): HA 4.298 4.298 4.278 0.020 RESID 24 (S): C 177.419 177.419 176.269 1.150 RESID 24 (S): CA 61.975 61.975 61.859 0.116 RESID 24 (S): CB 61.975 61.975 62.852 -0.877 RESID 24 (S): H 8.479 8.479 8.772 -0.293 RESID 25 (K): N 123.099 123.099 122.171 0.928 RESID 25 (K): HA 4.179 4.179 4.164 0.015 RESID 25 (K): C 180.064 180.064 179.265 0.799 RESID 25 (K): CA 58.305 58.305 58.227 0.078 RESID 25 (K): CB 31.671 31.671 31.944 -0.273 RESID 25 (K): H 7.734 7.734 7.536 0.198 RESID 26 (F): N 123.746 123.746 122.302 1.444 RESID 26 (F): HA 3.850 3.850 3.836 0.014 RESID 26 (F): C 176.469 176.469 176.761 -0.292 RESID 26 (F): CA 61.759 61.759 60.851 0.908 RESID 26 (F): CB 39.163 39.163 38.767 0.396 RESID 26 (F): H 8.414 8.414 8.568 -0.154 RESID 27 (E): N 118.957 118.957 118.803 0.154 RESID 27 (E): HA 3.741 3.741 3.605 0.136 RESID 27 (E): C 178.777 178.777 178.835 -0.058 RESID 27 (E): CA 59.617 59.617 59.492 0.125 RESID 27 (E): CB 28.682 28.682 29.184 -0.502 RESID 27 (E): H 8.497 8.497 7.850 0.647 RESID 28 (E): N 118.812 118.812 118.056 0.756 RESID 28 (E): HA 3.921 3.921 3.932 -0.011 RESID 28 (E): C 179.241 179.241 178.564 0.677 RESID 28 (E): CA 59.245 59.245 59.300 -0.055 RESID 28 (E): CB 29.759 29.759 29.176 0.583 RESID 28 (E): H 7.967 7.967 8.576 -0.610 RESID 29 (H): N 118.117 118.117 118.942 -0.825 RESID 29 (H): HA 4.143 4.143 4.350 -0.207 RESID 29 (H): C 178.484 178.484 177.524 0.960 RESID 29 (H): CA 60.355 60.355 58.221 2.134 RESID 29 (H): CB 27.061 27.061 30.352 -3.291 RESID 29 (H): H 7.791 7.791 7.282 0.509 RESID 30 (V): N 122.416 122.416 120.364 2.052 RESID 30 (V): HA 3.408 3.408 3.654 -0.246 RESID 30 (V): C 178.303 178.303 177.546 0.757 RESID 30 (V): CA 67.875 67.875 66.316 1.559 RESID 30 (V): CB 31.767 31.767 31.492 0.275 RESID 30 (V): H 8.202 8.202 7.941 0.261 RESID 31 (E): N 115.746 115.746 118.820 -3.074 RESID 31 (E): HA 3.725 3.725 2.764 0.961 RESID 31 (E): C 178.071 178.071 178.075 -0.004 RESID 31 (E): CA 58.027 58.027 58.240 -0.213 RESID 31 (E): CB 28.771 28.771 28.890 -0.119 RESID 31 (E): H 7.969 7.969 8.347 -0.378 RESID 32 (S): N 115.845 115.845 114.831 1.014 RESID 32 (S): HA 4.223 4.223 4.215 0.008 RESID 32 (S): C 174.855 174.855 175.712 -0.857 RESID 32 (S): CA 60.645 60.645 60.346 0.299 RESID 32 (S): CB 62.815 62.815 63.058 -0.243 RESID 32 (S): H 7.584 7.584 7.453 0.131 RESID 33 (H): N 118.635 118.635 119.778 -1.143 RESID 33 (H): HA 4.449 4.449 4.467 -0.018 RESID 33 (H): C 175.524 175.524 176.411 -0.887 RESID 33 (H): CA 57.026 57.026 59.024 -1.998 RESID 33 (H): CB 29.303 29.303 30.419 -1.116 RESID 33 (H): H 7.286 7.286 8.022 -0.736 RESID 34 (W): N 121.219 121.219 119.784 1.435 RESID 34 (W): HA 4.336 4.336 4.687 -0.351 RESID 34 (W): C 175.644 175.644 176.703 -1.059 RESID 34 (W): CA 58.324 58.324 56.161 2.163 RESID 34 (W): CB 29.262 29.262 28.089 1.173 RESID 34 (W): H 7.949 7.949 7.479 0.470 RESID 35 (K): N 122.872 122.872 123.666 -0.794 RESID 35 (K): HA 4.340 4.340 4.179 0.161 RESID 35 (K): C 175.286 175.286 175.983 -0.697 RESID 35 (K): CA 55.606 55.606 55.063 0.542 RESID 35 (K): CB 33.385 33.385 31.846 1.539 RESID 35 (K): H 8.581 8.581 8.137 0.444 RESID 36 (V): N 122.386 122.386 125.606 -3.220 RESID 36 (V): HA 4.931 4.931 4.618 0.313 RESID 36 (V): C 176.320 176.320 176.362 -0.042 RESID 36 (V): CA 60.355 60.355 60.953 -0.598 RESID 36 (V): CB 34.607 34.607 33.783 0.824 RESID 36 (V): H 8.313 8.313 8.272 0.041 RESID 37 (C): N 130.378 130.378 129.294 1.084 RESID 37 (C): HA 4.904 4.904 5.193 -0.289 RESID 37 (C): CA 57.460 57.460 56.728 0.731 RESID 37 (C): CB 30.638 30.638 28.294 2.344 RESID 37 (C): H 9.165 9.165 9.168 -0.003 RESID 38 (P): HA 4.583 4.583 4.319 0.264 RESID 38 (P): C 176.933 176.933 177.980 -1.047 RESID 38 (P): CA 64.220 64.220 65.930 -1.710 RESID 38 (P): CB 32.315 32.315 32.036 0.279 RESID 39 (M): N 119.180 119.180 115.703 3.477 RESID 39 (M): HA 4.534 4.534 4.455 0.079 RESID 39 (M): C 176.454 176.454 177.341 -0.887 RESID 39 (M): CA 55.971 55.971 57.430 -1.459 RESID 39 (M): CB 32.539 32.539 32.865 -0.326 RESID 39 (M): H 9.054 9.054 8.255 0.799 RESID 40 (C): N 118.414 118.414 116.547 1.867 RESID 40 (C): HA 5.023 5.023 4.579 0.444 RESID 40 (C): C 175.288 175.288 175.657 -0.369 RESID 40 (C): CA 58.570 58.570 59.112 -0.542 RESID 40 (C): CB 31.701 31.701 28.564 3.137 RESID 40 (C): H 8.096 8.096 8.029 0.067 RESID 41 (S): N 113.638 113.638 113.461 0.177 RESID 41 (S): HA 4.291 4.291 4.343 -0.052 RESID 41 (S): C 173.193 173.193 173.099 0.094 RESID 41 (S): CA 60.401 60.401 59.891 0.510 RESID 41 (S): CB 62.177 62.177 61.557 0.620 RESID 41 (S): H 7.916 7.916 8.724 -0.808 RESID 42 (E): N 124.849 124.849 120.119 4.730 RESID 42 (E): HA 3.919 3.919 4.523 -0.604 RESID 42 (E): C 174.373 174.373 175.372 -0.999 RESID 42 (E): CA 58.350 58.350 55.007 3.343 RESID 42 (E): CB 29.652 29.652 31.243 -1.591 RESID 42 (E): H 8.483 8.483 8.283 0.200 RESID 43 (Q): N 122.061 122.061 123.403 -1.342 RESID 43 (Q): HA 5.042 5.042 4.632 0.410 RESID 43 (Q): C 175.251 175.251 175.329 -0.078 RESID 43 (Q): CA 54.394 54.394 55.629 -1.235 RESID 43 (Q): CB 31.222 31.222 30.087 1.135 RESID 43 (Q): H 8.047 8.047 8.810 -0.763 RESID 44 (F): N 122.827 122.827 124.880 -2.053 RESID 44 (F): HA 4.678 4.678 4.624 0.054 RESID 44 (F): CA 54.994 54.994 55.606 -0.612 RESID 44 (F): CB 39.908 39.908 39.964 -0.056 RESID 44 (F): H 9.312 9.312 8.988 0.324 RESID 45 (P): HA 3.531 3.531 3.961 -0.430 RESID 45 (P): CA 61.211 61.211 61.594 -0.384 RESID 45 (P): CB 30.889 30.889 31.286 -0.397 RESID 46 (P): HA 4.164 4.164 4.358 -0.194 RESID 46 (P): C 176.621 176.621 176.769 -0.148 RESID 46 (P): CA 64.451 64.451 65.030 -0.579 RESID 46 (P): CB 31.890 31.890 31.849 0.041 RESID 47 (D): N 113.411 113.411 116.550 -3.139 RESID 47 (D): HA 4.476 4.476 4.622 -0.146 RESID 47 (D): C 175.831 175.831 175.406 0.425 RESID 47 (D): CA 52.883 52.883 54.114 -1.231 RESID 47 (D): CB 39.551 39.551 40.365 -0.814 RESID 47 (D): H 8.028 8.028 8.254 -0.226 RESID 48 (Y): N 122.527 122.527 120.757 1.770 RESID 48 (Y): HA 4.203 4.203 4.493 -0.290 RESID 48 (Y): C 175.189 175.189 174.724 0.465 RESID 48 (Y): CA 58.809 58.809 58.454 0.355 RESID 48 (Y): CB 39.307 39.307 40.132 -0.825 RESID 48 (Y): H 7.812 7.812 7.573 0.239 RESID 49 (D): N 125.426 125.426 125.845 -0.419 RESID 49 (D): HA 4.309 4.309 4.642 -0.333 RESID 49 (D): C 176.996 176.996 177.001 -0.005 RESID 49 (D): CA 54.877 54.877 54.298 0.579 RESID 49 (D): CB 42.305 42.305 42.370 -0.064 RESID 49 (D): H 8.012 8.012 8.210 -0.198 RESID 50 (Q): N 126.958 126.958 124.852 2.106 RESID 50 (Q): HA 3.989 3.989 4.127 -0.138 RESID 50 (Q): C 177.779 177.779 178.271 -0.492 RESID 50 (Q): CA 58.918 58.918 59.657 -0.739 RESID 50 (Q): CB 28.258 28.258 28.784 -0.526 RESID 50 (Q): H 8.873 8.873 8.925 -0.052 RESID 51 (Q): N 117.767 117.767 118.078 -0.311 RESID 51 (Q): HA 4.153 4.153 4.189 -0.036 RESID 51 (Q): C 179.003 179.003 178.514 0.489 RESID 51 (Q): CA 59.130 59.130 58.573 0.557 RESID 51 (Q): CB 28.370 28.370 28.379 -0.009 RESID 51 (Q): H 8.425 8.425 8.567 -0.142 RESID 52 (V): N 122.144 122.144 120.185 1.959 RESID 52 (V): HA 3.563 3.563 3.770 -0.207 RESID 52 (V): C 179.252 179.252 178.244 1.008 RESID 52 (V): CA 66.530 66.530 65.521 1.009 RESID 52 (V): CB 31.615 31.615 30.932 0.683 RESID 52 (V): H 7.864 7.864 7.569 0.295 RESID 53 (F): N 122.104 122.104 122.492 -0.388 RESID 53 (F): HA 3.776 3.776 4.025 -0.249 RESID 53 (F): C 176.497 176.497 176.917 -0.420 RESID 53 (F): CA 61.517 61.517 61.595 -0.078 RESID 53 (F): CB 39.103 39.103 39.038 0.065 RESID 53 (F): H 8.291 8.291 8.882 -0.591 RESID 54 (E): N 118.755 118.755 119.154 -0.399 RESID 54 (E): HA 3.690 3.690 3.735 -0.045 RESID 54 (E): C 179.450 179.450 179.339 0.111 RESID 54 (E): CA 59.846 59.846 59.781 0.065 RESID 54 (E): CB 28.961 28.961 28.895 0.066 RESID 54 (E): H 8.613 8.613 8.777 -0.164 RESID 55 (R): N 119.023 119.023 118.159 0.864 RESID 55 (R): HA 4.007 4.007 4.129 -0.122 RESID 55 (R): C 178.908 178.908 178.907 0.001 RESID 55 (R): CA 59.150 59.150 57.921 1.229 RESID 55 (R): CB 29.846 29.846 29.744 0.102 RESID 55 (R): H 8.006 8.006 8.364 -0.358 RESID 56 (H): N 119.517 119.517 120.700 -1.183 RESID 56 (H): HA 4.112 4.112 4.313 -0.201 RESID 56 (H): C 178.078 178.078 177.351 0.727 RESID 56 (H): CA 60.357 60.357 59.291 1.066 RESID 56 (H): CB 26.817 26.817 29.444 -2.627 RESID 56 (H): H 7.921 7.921 7.897 0.024 RESID 57 (V): N 121.280 121.280 119.451 1.829 RESID 57 (V): HA 3.444 3.444 3.844 -0.400 RESID 57 (V): C 177.845 177.845 178.535 -0.690 RESID 57 (V): CA 67.388 67.388 65.739 1.649 RESID 57 (V): CB 31.749 31.749 30.833 0.916 RESID 57 (V): H 8.131 8.131 7.912 0.219 RESID 58 (Q): N 115.274 115.274 116.597 -1.323 RESID 58 (Q): HA 3.998 3.998 4.080 -0.082 RESID 58 (Q): C 178.690 178.690 178.507 0.183 RESID 58 (Q): CA 57.951 57.951 58.099 -0.148 RESID 58 (Q): CB 28.260 28.260 27.982 0.278 RESID 58 (Q): H 7.745 7.745 8.335 -0.590 RESID 59 (T): N 112.271 112.271 112.316 -0.045 RESID 59 (T): HA 4.078 4.078 4.126 -0.048 RESID 59 (T): C 176.280 176.280 176.390 -0.110 RESID 59 (T): CA 65.185 65.185 66.102 -0.917 RESID 59 (T): CB 69.186 69.186 69.093 0.093 RESID 59 (T): H 7.658 7.658 7.833 -0.175 RESID 60 (H): N 117.387 117.387 118.810 -1.423 RESID 60 (H): HA 4.362 4.362 4.445 -0.083 RESID 60 (H): C 175.307 175.307 176.570 -1.263 RESID 60 (H): CA 57.055 57.055 57.644 -0.589 RESID 60 (H): CB 28.186 28.186 29.165 -0.979 RESID 60 (H): H 7.226 7.226 7.963 -0.737 RESID 61 (F): N 118.105 118.105 119.290 -1.185 RESID 61 (F): HA 4.647 4.647 4.326 0.321 RESID 61 (F): C 175.798 175.798 176.956 -1.158 RESID 61 (F): CA 57.751 57.751 60.797 -3.046 RESID 61 (F): CB 39.569 39.569 39.097 0.472 RESID 61 (F): H 7.601 7.601 7.784 -0.183 RESID 62 (D): N 120.979 120.979 119.856 1.123 RESID 62 (D): HA 4.577 4.577 4.549 0.028 RESID 62 (D): C 176.531 176.531 177.016 -0.485 RESID 62 (D): CA 54.888 54.888 55.592 -0.704 RESID 62 (D): CB 41.210 41.210 41.820 -0.610 RESID 62 (D): H 8.021 8.021 7.897 0.124 RESID 63 (Q): N 120.043 120.043 114.443 5.600 RESID 63 (Q): HA 4.271 4.271 3.935 0.336 RESID 63 (Q): C 175.955 175.955 174.696 1.259 RESID 63 (Q): CA 56.147 56.147 56.411 -0.264 RESID 63 (Q): CB 29.184 29.184 26.222 2.962 RESID 63 (Q): H 8.274 8.274 8.514 -0.240 RESID 64 (N): N 119.150 119.150 115.949 3.201 RESID 64 (N): HA 4.668 4.668 4.504 0.164 RESID 64 (N): C 175.159 175.159 174.717 0.442 RESID 64 (N): CA 53.645 53.645 53.923 -0.278 RESID 64 (N): CB 38.855 38.855 37.864 0.991 RESID 64 (N): H 8.406 8.406 8.304 0.102 RESID 65 (V): N 119.684 119.684 120.537 -0.853 RESID 65 (V): HA 4.039 4.039 4.267 -0.228 RESID 65 (V): C 175.835 175.835 175.750 0.085 RESID 65 (V): CA 62.523 62.523 61.179 1.343 RESID 65 (V): CB 32.584 32.584 32.795 -0.211 RESID 65 (V): H 7.904 7.904 8.828 -0.924 RESID 66 (L): N 124.819 124.819 122.769 2.050 RESID 66 (L): HA 4.267 4.267 4.256 0.011 RESID 66 (L): C 176.316 176.316 175.843 0.473 RESID 66 (L): CA 54.899 54.899 56.203 -1.304 RESID 66 (L): CB 42.404 42.404 42.216 0.188 RESID 66 (L): H 8.115 8.115 7.426 0.689 RESID 67 (N): N 119.012 119.012 122.370 -3.358 RESID 67 (N): HA 4.635 4.635 4.830 -0.195 RESID 67 (N): C 174.316 174.316 174.563 -0.247 RESID 67 (N): CA 52.964 52.964 52.643 0.321 RESID 67 (N): CB 39.576 39.576 38.400 1.176 RESID 67 (N): H 8.057 8.057 8.208 -0.151 RESID 68 (F): N 121.187 121.187 121.361 -0.174 RESID 68 (F): HA 4.654 4.654 4.473 0.181 RESID 68 (F): C 174.610 174.610 175.676 -1.066 RESID 68 (F): CA 57.397 57.397 59.015 -1.618 RESID 68 (F): CB 39.724 39.724 39.709 0.014 RESID 68 (F): H 8.208 8.208 8.490 -0.282 N HA C CA CB H RESID 3 (H): -2.201 0.150 -1.020 -0.930 -1.021 0.462 RESID 4 (M): 1.654 -0.030 0.005 0.886 2.583 0.447 RESID 5 (D): -3.292 -0.199 1.082 0.512 -0.317 0.291 RESID 6 (V): -6.553 -0.539 0.653 1.326 -0.105 -0.528 RESID 7 (H): 4.053 -0.254 -0.582 0.683 0.657 0.862 RESID 8 (K): 0.568 -0.001 -0.492 1.325 2.598 0.510 RESID 9 (K): 2.893 -0.126 -0.566 0.047 0.833 0.167 RESID 10 (C): 5.508 0.203 ----- -1.817 4.836 0.149 RESID 11 (P): ----- 0.175 0.511 -0.913 0.424 ----- RESID 12 (L): 6.520 -0.013 -0.913 -0.131 1.550 1.168 RESID 13 (C): 1.985 0.251 -0.912 -0.655 1.044 0.244 RESID 14 (E): -4.306 0.095 0.936 0.044 1.852 -0.526 RESID 15 (L): 3.827 -0.839 -0.352 3.897 -2.133 0.514 RESID 16 (M): -3.684 0.375 0.818 -1.701 1.354 -0.709 RESID 17 (F): -4.679 -0.446 ----- 0.392 0.050 0.558 RESID 18 (P): ----- -0.345 ----- 0.921 -0.420 ----- RESID 19 (P): ----- -0.281 0.686 0.223 0.724 ----- RESID 20 (N): -1.325 -0.072 -0.849 0.164 -1.977 0.250 RESID 21 (Y): -0.546 -0.367 0.324 1.697 0.465 -0.407 RESID 22 (D): 4.691 -0.403 -0.436 2.217 -1.078 -0.593 RESID 23 (Q): 4.180 -0.118 -0.208 -0.127 -0.514 0.034 RESID 24 (S): 2.483 0.020 1.150 0.116 -0.877 -0.293 RESID 25 (K): 0.928 0.015 0.799 0.078 -0.273 0.198 RESID 26 (F): 1.444 0.014 -0.292 0.908 0.396 -0.154 RESID 27 (E): 0.154 0.136 -0.058 0.125 -0.502 0.647 RESID 28 (E): 0.756 -0.011 0.677 -0.055 0.583 -0.610 RESID 29 (H): -0.825 -0.207 0.960 2.134 -3.291 0.509 RESID 30 (V): 2.052 -0.246 0.757 1.559 0.275 0.261 RESID 31 (E): -3.074 0.961 -0.004 -0.213 -0.119 -0.378 RESID 32 (S): 1.014 0.008 -0.857 0.299 -0.243 0.131 RESID 33 (H): -1.143 -0.018 -0.887 -1.998 -1.116 -0.736 RESID 34 (W): 1.435 -0.351 -1.059 2.163 1.173 0.470 RESID 35 (K): -0.794 0.161 -0.697 0.542 1.539 0.444 RESID 36 (V): -3.220 0.313 -0.042 -0.598 0.824 0.041 RESID 37 (C): 1.084 -0.289 ----- 0.731 2.344 -0.003 RESID 38 (P): ----- 0.264 -1.047 -1.710 0.279 ----- RESID 39 (M): 3.477 0.079 -0.887 -1.459 -0.326 0.799 RESID 40 (C): 1.867 0.444 -0.369 -0.542 3.137 0.067 RESID 41 (S): 0.177 -0.052 0.094 0.510 0.620 -0.808 RESID 42 (E): 4.730 -0.604 -0.999 3.343 -1.591 0.200 RESID 43 (Q): -1.342 0.410 -0.078 -1.235 1.135 -0.763 RESID 44 (F): -2.053 0.054 ----- -0.612 -0.056 0.324 RESID 45 (P): ----- -0.430 ----- -0.384 -0.397 ----- RESID 46 (P): ----- -0.194 -0.148 -0.579 0.041 ----- RESID 47 (D): -3.139 -0.146 0.425 -1.231 -0.814 -0.226 RESID 48 (Y): 1.770 -0.290 0.465 0.355 -0.825 0.239 RESID 49 (D): -0.419 -0.333 -0.005 0.579 -0.064 -0.198 RESID 50 (Q): 2.106 -0.138 -0.492 -0.739 -0.526 -0.052 RESID 51 (Q): -0.311 -0.036 0.489 0.557 -0.009 -0.142 RESID 52 (V): 1.959 -0.207 1.008 1.009 0.683 0.295 RESID 53 (F): -0.388 -0.249 -0.420 -0.078 0.065 -0.591 RESID 54 (E): -0.399 -0.045 0.111 0.065 0.066 -0.164 RESID 55 (R): 0.864 -0.122 0.001 1.229 0.102 -0.358 RESID 56 (H): -1.183 -0.201 0.727 1.066 -2.627 0.024 RESID 57 (V): 1.829 -0.400 -0.690 1.649 0.916 0.219 RESID 58 (Q): -1.323 -0.082 0.183 -0.148 0.278 -0.590 RESID 59 (T): -0.045 -0.048 -0.110 -0.917 0.093 -0.175 RESID 60 (H): -1.423 -0.083 -1.263 -0.589 -0.979 -0.737 RESID 61 (F): -1.185 0.321 -1.158 -3.046 0.472 -0.183 RESID 62 (D): 1.123 0.028 -0.485 -0.704 -0.610 0.124 RESID 63 (Q): 5.600 0.336 1.259 -0.264 2.962 -0.240 RESID 64 (N): 3.201 0.164 0.442 -0.278 0.991 0.102 RESID 65 (V): -0.853 -0.228 0.085 1.343 -0.211 -0.924 RESID 66 (L): 2.050 0.011 0.473 -1.304 0.188 0.689 RESID 67 (N): -3.358 -0.195 -0.247 0.321 1.176 -0.151 RESID 68 (F): -0.174 0.181 -1.066 -1.618 0.014 -0.282 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 60 Average Difference: -0.412 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 67 Average Difference: 0.060 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.684 ppm Count: 61 Average Difference: 0.068 +/- 0.686 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 67 Average Difference: -0.122 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 67 Average Difference: -0.245 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 60 Average Difference: 0.001 +/- 0.467 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.716 -0.285 RESID 2 (P): C 176.542 176.542 175.922 0.620 RESID 2 (P): CA 62.968 62.968 62.848 0.120 RESID 2 (P): CB 32.299 32.299 32.284 0.015 RESID 3 (H): N 119.528 119.528 119.846 -0.318 RESID 3 (H): HA 4.643 4.643 4.591 0.052 RESID 3 (H): C 174.598 174.598 174.466 0.132 RESID 3 (H): CA 55.726 55.726 55.987 -0.261 RESID 3 (H): CB 29.495 29.495 30.310 -0.815 RESID 3 (H): H 8.651 8.651 8.830 -0.179 RESID 4 (M): N 122.541 122.541 117.625 4.916 RESID 4 (M): HA 4.474 4.474 4.329 0.145 RESID 4 (M): C 175.419 175.419 175.443 -0.024 RESID 4 (M): CA 55.207 55.207 55.993 -0.786 RESID 4 (M): CB 33.158 33.158 31.171 1.987 RESID 4 (M): H 8.403 8.403 8.056 0.347 RESID 5 (D): N 122.333 122.333 118.391 3.942 RESID 5 (D): HA 4.625 4.625 4.640 -0.015 RESID 5 (D): C 175.734 175.734 174.644 1.090 RESID 5 (D): CA 54.259 54.259 54.310 -0.052 RESID 5 (D): CB 41.323 41.323 38.580 2.743 RESID 5 (D): H 8.513 8.513 8.744 -0.231 RESID 6 (V): N 118.762 118.762 116.019 2.743 RESID 6 (V): HA 4.145 4.145 4.580 -0.435 RESID 6 (V): C 175.686 175.686 174.692 0.994 RESID 6 (V): CA 61.855 61.855 61.748 0.107 RESID 6 (V): CB 32.997 32.997 32.972 0.025 RESID 6 (V): H 8.011 8.011 7.976 0.035 RESID 7 (H): N 121.430 121.430 118.720 2.710 RESID 7 (H): HA 4.499 4.499 4.747 -0.248 RESID 7 (H): C 174.456 174.456 174.428 0.028 RESID 7 (H): CA 56.097 56.097 55.599 0.498 RESID 7 (H): CB 30.624 30.624 31.159 -0.535 RESID 7 (H): H 8.323 8.323 7.867 0.456 RESID 8 (K): N 122.591 122.591 122.829 -0.238 RESID 8 (K): HA 4.321 4.321 4.605 -0.284 RESID 8 (K): C 174.443 174.443 175.159 -0.716 RESID 8 (K): CA 55.896 55.896 54.526 1.370 RESID 8 (K): CB 33.984 33.984 32.330 1.654 RESID 8 (K): H 8.515 8.515 7.602 0.913 RESID 9 (K): N 124.787 124.787 123.173 1.614 RESID 9 (K): HA 5.178 5.178 5.118 0.060 RESID 9 (K): C 176.374 176.374 176.594 -0.220 RESID 9 (K): CA 54.570 54.570 55.031 -0.461 RESID 9 (K): CB 35.487 35.487 33.472 2.015 RESID 9 (K): H 8.383 8.383 8.324 0.059 RESID 10 (C): N 129.698 129.698 125.786 3.912 RESID 10 (C): HA 4.816 4.816 4.844 -0.028 RESID 10 (C): CA 57.960 57.960 57.030 0.930 RESID 10 (C): CB 30.731 30.731 27.378 3.353 RESID 10 (C): H 8.999 8.999 8.658 0.341 RESID 11 (P): HA 4.582 4.582 4.379 0.203 RESID 11 (P): C 177.219 177.219 176.379 0.840 RESID 11 (P): CA 64.201 64.201 65.168 -0.967 RESID 11 (P): CB 32.321 32.321 31.800 0.521 RESID 12 (L): N 121.846 121.846 116.502 5.344 RESID 12 (L): HA 4.406 4.406 4.544 -0.138 RESID 12 (L): C 176.492 176.492 177.351 -0.859 RESID 12 (L): CA 55.144 55.144 54.849 0.295 RESID 12 (L): CB 43.242 43.242 42.507 0.735 RESID 12 (L): H 9.347 9.347 8.127 1.220 RESID 13 (C): N 119.509 119.509 112.264 7.245 RESID 13 (C): HA 4.941 4.941 4.709 0.232 RESID 13 (C): C 173.792 173.792 175.531 -1.739 RESID 13 (C): CA 58.541 58.541 58.589 -0.048 RESID 13 (C): CB 30.889 30.889 30.718 0.171 RESID 13 (C): H 7.879 7.879 8.232 -0.353 RESID 14 (E): N 114.443 114.443 117.188 -2.745 RESID 14 (E): HA 4.164 4.164 4.007 0.157 RESID 14 (E): C 175.831 175.831 175.254 0.577 RESID 14 (E): CA 57.399 57.399 57.498 -0.099 RESID 14 (E): CB 28.737 28.737 26.894 1.843 RESID 14 (E): H 8.112 8.112 8.833 -0.721 RESID 15 (L): N 124.338 124.338 121.283 3.055 RESID 15 (L): HA 3.868 3.868 4.149 -0.281 RESID 15 (L): C 174.900 174.900 176.183 -1.283 RESID 15 (L): CA 57.105 57.105 55.657 1.448 RESID 15 (L): CB 43.170 43.170 42.784 0.386 RESID 15 (L): H 8.403 8.403 7.330 1.073 RESID 16 (M): N 121.138 121.138 125.995 -4.857 RESID 16 (M): HA 4.964 4.964 4.554 0.410 RESID 16 (M): C 175.457 175.457 174.873 0.584 RESID 16 (M): CA 53.699 53.699 55.350 -1.651 RESID 16 (M): CB 34.779 34.779 33.529 1.250 RESID 16 (M): H 7.738 7.738 7.998 -0.260 RESID 17 (F): N 122.417 122.417 126.440 -4.023 RESID 17 (F): HA 4.534 4.534 5.089 -0.555 RESID 17 (F): CA 55.570 55.570 55.238 0.332 RESID 17 (F): CB 39.801 39.801 39.932 -0.131 RESID 17 (F): H 8.868 8.868 9.040 -0.172 RESID 18 (P): HA 4.557 4.557 4.979 -0.422 RESID 18 (P): CA 61.596 61.596 60.866 0.730 RESID 18 (P): CB 31.065 31.065 31.936 -0.871 RESID 19 (P): HA 4.221 4.221 4.436 -0.215 RESID 19 (P): C 176.899 176.899 175.437 1.462 RESID 19 (P): CA 64.173 64.173 63.586 0.587 RESID 19 (P): CB 31.830 31.830 30.118 1.712 RESID 20 (N): N 113.731 113.731 117.460 -3.729 RESID 20 (N): HA 4.561 4.561 4.716 -0.155 RESID 20 (N): C 174.737 174.737 175.213 -0.476 RESID 20 (N): CA 52.884 52.884 53.008 -0.124 RESID 20 (N): CB 37.271 37.271 39.642 -2.372 RESID 20 (N): H 8.330 8.330 8.638 -0.308 RESID 21 (Y): N 121.548 121.548 121.394 0.154 RESID 21 (Y): HA 4.204 4.204 4.666 -0.462 RESID 21 (Y): C 174.916 174.916 174.794 0.122 RESID 21 (Y): CA 58.941 58.941 56.480 2.461 RESID 21 (Y): CB 39.454 39.454 38.941 0.513 RESID 21 (Y): H 7.666 7.666 7.816 -0.150 RESID 22 (D): N 126.191 126.191 121.660 4.531 RESID 22 (D): HA 4.264 4.264 4.672 -0.408 RESID 22 (D): C 176.536 176.536 176.412 0.124 RESID 22 (D): CA 54.927 54.927 52.672 2.255 RESID 22 (D): CB 42.327 42.327 42.929 -0.602 RESID 22 (D): H 7.832 7.832 8.470 -0.638 RESID 23 (Q): N 127.794 127.794 124.727 3.067 RESID 23 (Q): HA 3.990 3.990 4.178 -0.188 RESID 23 (Q): C 178.011 178.011 177.684 0.327 RESID 23 (Q): CA 58.955 58.955 59.386 -0.431 RESID 23 (Q): CB 27.982 27.982 28.936 -0.954 RESID 23 (Q): H 8.891 8.891 8.898 -0.007 RESID 24 (S): N 115.542 115.542 115.658 -0.116 RESID 24 (S): HA 4.298 4.298 4.212 0.086 RESID 24 (S): C 177.419 177.419 176.264 1.155 RESID 24 (S): CA 61.975 61.975 62.148 -0.173 RESID 24 (S): CB 61.975 61.975 62.847 -0.872 RESID 24 (S): H 8.479 8.479 8.763 -0.284 RESID 25 (K): N 123.099 123.099 123.084 0.015 RESID 25 (K): HA 4.179 4.179 4.459 -0.280 RESID 25 (K): C 180.064 180.064 178.801 1.263 RESID 25 (K): CA 58.305 58.305 58.426 -0.121 RESID 25 (K): CB 31.671 31.671 32.010 -0.339 RESID 25 (K): H 7.734 7.734 7.517 0.217 RESID 26 (F): N 123.746 123.746 122.268 1.478 RESID 26 (F): HA 3.850 3.850 3.820 0.030 RESID 26 (F): C 176.469 176.469 176.915 -0.446 RESID 26 (F): CA 61.759 61.759 60.798 0.961 RESID 26 (F): CB 39.163 39.163 39.000 0.163 RESID 26 (F): H 8.414 8.414 8.499 -0.085 RESID 27 (E): N 118.957 118.957 117.961 0.996 RESID 27 (E): HA 3.741 3.741 3.651 0.090 RESID 27 (E): C 178.777 178.777 178.975 -0.198 RESID 27 (E): CA 59.617 59.617 59.368 0.249 RESID 27 (E): CB 28.682 28.682 29.054 -0.372 RESID 27 (E): H 8.497 8.497 8.176 0.321 RESID 28 (E): N 118.812 118.812 118.209 0.603 RESID 28 (E): HA 3.921 3.921 3.949 -0.028 RESID 28 (E): C 179.241 179.241 178.235 1.006 RESID 28 (E): CA 59.245 59.245 59.093 0.152 RESID 28 (E): CB 29.759 29.759 29.165 0.595 RESID 28 (E): H 7.967 7.967 8.373 -0.406 RESID 29 (H): N 118.117 118.117 120.038 -1.921 RESID 29 (H): HA 4.143 4.143 4.252 -0.109 RESID 29 (H): C 178.484 178.484 177.102 1.382 RESID 29 (H): CA 60.355 60.355 58.350 2.005 RESID 29 (H): CB 27.061 27.061 30.182 -3.121 RESID 29 (H): H 7.791 7.791 7.191 0.600 RESID 30 (V): N 122.416 122.416 119.233 3.183 RESID 30 (V): HA 3.408 3.408 3.586 -0.178 RESID 30 (V): C 178.303 178.303 177.830 0.473 RESID 30 (V): CA 67.875 67.875 66.188 1.687 RESID 30 (V): CB 31.767 31.767 30.797 0.970 RESID 30 (V): H 8.202 8.202 7.871 0.331 RESID 31 (E): N 115.746 115.746 117.881 -2.135 RESID 31 (E): HA 3.725 3.725 2.998 0.727 RESID 31 (E): C 178.071 178.071 178.900 -0.829 RESID 31 (E): CA 58.027 58.027 58.183 -0.156 RESID 31 (E): CB 28.771 28.771 29.011 -0.240 RESID 31 (E): H 7.969 7.969 8.093 -0.124 RESID 32 (S): N 115.845 115.845 114.698 1.147 RESID 32 (S): HA 4.223 4.223 4.234 -0.011 RESID 32 (S): C 174.855 174.855 175.632 -0.777 RESID 32 (S): CA 60.645 60.645 59.857 0.788 RESID 32 (S): CB 62.815 62.815 62.917 -0.102 RESID 32 (S): H 7.584 7.584 7.805 -0.221 RESID 33 (H): N 118.635 118.635 118.371 0.264 RESID 33 (H): HA 4.449 4.449 4.471 -0.022 RESID 33 (H): C 175.524 175.524 176.518 -0.994 RESID 33 (H): CA 57.026 57.026 58.513 -1.487 RESID 33 (H): CB 29.303 29.303 30.277 -0.974 RESID 33 (H): H 7.286 7.286 7.869 -0.583 RESID 34 (W): N 121.219 121.219 119.456 1.763 RESID 34 (W): HA 4.336 4.336 4.794 -0.458 RESID 34 (W): C 175.644 175.644 176.739 -1.095 RESID 34 (W): CA 58.324 58.324 55.687 2.637 RESID 34 (W): CB 29.262 29.262 28.276 0.986 RESID 34 (W): H 7.949 7.949 7.352 0.597 RESID 35 (K): N 122.872 122.872 123.915 -1.043 RESID 35 (K): HA 4.340 4.340 4.000 0.340 RESID 35 (K): C 175.286 175.286 175.946 -0.660 RESID 35 (K): CA 55.606 55.606 55.268 0.338 RESID 35 (K): CB 33.385 33.385 30.789 2.596 RESID 35 (K): H 8.581 8.581 8.487 0.094 RESID 36 (V): N 122.386 122.386 124.942 -2.556 RESID 36 (V): HA 4.931 4.931 4.716 0.215 RESID 36 (V): C 176.320 176.320 176.127 0.193 RESID 36 (V): CA 60.355 60.355 60.482 -0.127 RESID 36 (V): CB 34.607 34.607 33.558 1.049 RESID 36 (V): H 8.313 8.313 8.374 -0.061 RESID 37 (C): N 130.378 130.378 129.409 0.969 RESID 37 (C): HA 4.904 4.904 5.025 -0.121 RESID 37 (C): CA 57.460 57.460 56.364 1.096 RESID 37 (C): CB 30.638 30.638 28.089 2.549 RESID 37 (C): H 9.165 9.165 9.313 -0.148 RESID 38 (P): HA 4.583 4.583 4.338 0.245 RESID 38 (P): C 176.933 176.933 176.786 0.147 RESID 38 (P): CA 64.220 64.220 65.364 -1.144 RESID 38 (P): CB 32.315 32.315 31.813 0.502 RESID 39 (M): N 119.180 119.180 115.176 4.004 RESID 39 (M): HA 4.534 4.534 4.453 0.081 RESID 39 (M): C 176.454 176.454 177.252 -0.798 RESID 39 (M): CA 55.971 55.971 56.585 -0.614 RESID 39 (M): CB 32.539 32.539 32.612 -0.073 RESID 39 (M): H 9.054 9.054 8.165 0.889 RESID 40 (C): N 118.414 118.414 116.575 1.839 RESID 40 (C): HA 5.023 5.023 4.661 0.362 RESID 40 (C): C 175.288 175.288 175.860 -0.572 RESID 40 (C): CA 58.570 58.570 58.815 -0.245 RESID 40 (C): CB 31.701 31.701 27.999 3.702 RESID 40 (C): H 8.096 8.096 7.624 0.472 RESID 41 (S): N 113.638 113.638 114.469 -0.831 RESID 41 (S): HA 4.291 4.291 4.217 0.074 RESID 41 (S): C 173.193 173.193 173.218 -0.025 RESID 41 (S): CA 60.401 60.401 59.605 0.796 RESID 41 (S): CB 62.177 62.177 62.739 -0.562 RESID 41 (S): H 7.916 7.916 8.523 -0.607 RESID 42 (E): N 124.849 124.849 119.521 5.328 RESID 42 (E): HA 3.919 3.919 4.617 -0.698 RESID 42 (E): C 174.373 174.373 175.038 -0.665 RESID 42 (E): CA 58.350 58.350 54.677 3.673 RESID 42 (E): CB 29.652 29.652 32.666 -3.014 RESID 42 (E): H 8.483 8.483 7.718 0.765 RESID 43 (Q): N 122.061 122.061 122.546 -0.485 RESID 43 (Q): HA 5.042 5.042 4.553 0.489 RESID 43 (Q): C 175.251 175.251 175.152 0.099 RESID 43 (Q): CA 54.394 54.394 55.405 -1.011 RESID 43 (Q): CB 31.222 31.222 30.188 1.034 RESID 43 (Q): H 8.047 8.047 8.682 -0.635 RESID 44 (F): N 122.827 122.827 124.213 -1.386 RESID 44 (F): HA 4.678 4.678 4.674 0.004 RESID 44 (F): CA 54.994 54.994 55.883 -0.888 RESID 44 (F): CB 39.908 39.908 40.089 -0.181 RESID 44 (F): H 9.312 9.312 8.929 0.383 RESID 45 (P): HA 3.531 3.531 4.086 -0.555 RESID 45 (P): CA 61.211 61.211 61.974 -0.763 RESID 45 (P): CB 30.889 30.889 31.236 -0.347 RESID 46 (P): HA 4.164 4.164 4.309 -0.145 RESID 46 (P): C 176.621 176.621 176.468 0.153 RESID 46 (P): CA 64.451 64.451 65.152 -0.701 RESID 46 (P): CB 31.890 31.890 31.757 0.133 RESID 47 (D): N 113.411 113.411 116.319 -2.908 RESID 47 (D): HA 4.476 4.476 4.534 -0.058 RESID 47 (D): C 175.831 175.831 175.992 -0.161 RESID 47 (D): CA 52.883 52.883 54.344 -1.461 RESID 47 (D): CB 39.551 39.551 40.693 -1.142 RESID 47 (D): H 8.028 8.028 8.106 -0.078 RESID 48 (Y): N 122.527 122.527 121.578 0.949 RESID 48 (Y): HA 4.203 4.203 4.214 -0.011 RESID 48 (Y): C 175.189 175.189 175.158 0.031 RESID 48 (Y): CA 58.809 58.809 59.391 -0.582 RESID 48 (Y): CB 39.307 39.307 38.511 0.796 RESID 48 (Y): H 7.812 7.812 7.706 0.106 RESID 49 (D): N 125.426 125.426 126.203 -0.777 RESID 49 (D): HA 4.309 4.309 4.561 -0.252 RESID 49 (D): C 176.996 176.996 177.490 -0.494 RESID 49 (D): CA 54.877 54.877 54.409 0.468 RESID 49 (D): CB 42.305 42.305 42.769 -0.464 RESID 49 (D): H 8.012 8.012 8.286 -0.274 RESID 50 (Q): N 126.958 126.958 124.239 2.719 RESID 50 (Q): HA 3.989 3.989 4.117 -0.128 RESID 50 (Q): C 177.779 177.779 178.342 -0.563 RESID 50 (Q): CA 58.918 58.918 59.442 -0.524 RESID 50 (Q): CB 28.258 28.258 28.637 -0.379 RESID 50 (Q): H 8.873 8.873 8.759 0.114 RESID 51 (Q): N 117.767 117.767 117.438 0.329 RESID 51 (Q): HA 4.153 4.153 4.219 -0.066 RESID 51 (Q): C 179.003 179.003 178.608 0.395 RESID 51 (Q): CA 59.130 59.130 57.914 1.216 RESID 51 (Q): CB 28.370 28.370 28.406 -0.036 RESID 51 (Q): H 8.425 8.425 8.856 -0.431 RESID 52 (V): N 122.144 122.144 120.072 2.072 RESID 52 (V): HA 3.563 3.563 3.781 -0.218 RESID 52 (V): C 179.252 179.252 177.605 1.647 RESID 52 (V): CA 66.530 66.530 65.733 0.797 RESID 52 (V): CB 31.615 31.615 31.855 -0.240 RESID 52 (V): H 7.864 7.864 7.389 0.475 RESID 53 (F): N 122.104 122.104 121.707 0.397 RESID 53 (F): HA 3.776 3.776 4.203 -0.427 RESID 53 (F): C 176.497 176.497 177.128 -0.631 RESID 53 (F): CA 61.517 61.517 61.377 0.140 RESID 53 (F): CB 39.103 39.103 39.346 -0.243 RESID 53 (F): H 8.291 8.291 9.023 -0.732 RESID 54 (E): N 118.755 118.755 118.315 0.440 RESID 54 (E): HA 3.690 3.690 3.785 -0.095 RESID 54 (E): C 179.450 179.450 179.026 0.424 RESID 54 (E): CA 59.846 59.846 59.634 0.212 RESID 54 (E): CB 28.961 28.961 29.204 -0.243 RESID 54 (E): H 8.613 8.613 8.786 -0.173 RESID 55 (R): N 119.023 119.023 118.614 0.409 RESID 55 (R): HA 4.007 4.007 4.112 -0.105 RESID 55 (R): C 178.908 178.908 178.796 0.112 RESID 55 (R): CA 59.150 59.150 58.312 0.838 RESID 55 (R): CB 29.846 29.846 29.678 0.168 RESID 55 (R): H 8.006 8.006 7.743 0.263 RESID 56 (H): N 119.517 119.517 120.135 -0.618 RESID 56 (H): HA 4.112 4.112 4.311 -0.199 RESID 56 (H): C 178.078 178.078 177.858 0.220 RESID 56 (H): CA 60.357 60.357 59.424 0.933 RESID 56 (H): CB 26.817 26.817 29.530 -2.713 RESID 56 (H): H 7.921 7.921 7.924 -0.003 RESID 57 (V): N 121.280 121.280 119.795 1.485 RESID 57 (V): HA 3.444 3.444 3.531 -0.087 RESID 57 (V): C 177.845 177.845 178.225 -0.380 RESID 57 (V): CA 67.388 67.388 65.989 1.399 RESID 57 (V): CB 31.749 31.749 30.679 1.070 RESID 57 (V): H 8.131 8.131 7.990 0.141 RESID 58 (Q): N 115.274 115.274 116.836 -1.562 RESID 58 (Q): HA 3.998 3.998 4.269 -0.271 RESID 58 (Q): C 178.690 178.690 178.355 0.335 RESID 58 (Q): CA 57.951 57.951 58.334 -0.383 RESID 58 (Q): CB 28.260 28.260 28.110 0.150 RESID 58 (Q): H 7.745 7.745 8.102 -0.357 RESID 59 (T): N 112.271 112.271 110.384 1.887 RESID 59 (T): HA 4.078 4.078 4.155 -0.077 RESID 59 (T): C 176.280 176.280 176.210 0.070 RESID 59 (T): CA 65.185 65.185 65.281 -0.096 RESID 59 (T): CB 69.186 69.186 68.941 0.245 RESID 59 (T): H 7.658 7.658 7.640 0.018 RESID 60 (H): N 117.387 117.387 120.461 -3.074 RESID 60 (H): HA 4.362 4.362 4.265 0.097 RESID 60 (H): C 175.307 175.307 176.318 -1.011 RESID 60 (H): CA 57.055 57.055 58.794 -1.739 RESID 60 (H): CB 28.186 28.186 29.721 -1.535 RESID 60 (H): H 7.226 7.226 7.673 -0.447 RESID 61 (F): N 118.105 118.105 115.544 2.561 RESID 61 (F): HA 4.647 4.647 4.471 0.176 RESID 61 (F): C 175.798 175.798 176.089 -0.291 RESID 61 (F): CA 57.751 57.751 59.669 -1.918 RESID 61 (F): CB 39.569 39.569 39.434 0.134 RESID 61 (F): H 7.601 7.601 7.634 -0.033 RESID 62 (D): N 120.979 120.979 118.111 2.868 RESID 62 (D): HA 4.577 4.577 4.653 -0.076 RESID 62 (D): C 176.531 176.531 176.944 -0.413 RESID 62 (D): CA 54.888 54.888 56.203 -1.315 RESID 62 (D): CB 41.210 41.210 42.247 -1.037 RESID 62 (D): H 8.021 8.021 7.437 0.584 RESID 63 (Q): N 120.043 120.043 114.689 5.354 RESID 63 (Q): HA 4.271 4.271 4.363 -0.092 RESID 63 (Q): C 175.955 175.955 175.302 0.653 RESID 63 (Q): CA 56.147 56.147 57.121 -0.974 RESID 63 (Q): CB 29.184 29.184 31.180 -1.996 RESID 63 (Q): H 8.274 8.274 8.309 -0.035 RESID 64 (N): N 119.150 119.150 116.596 2.554 RESID 64 (N): HA 4.668 4.668 4.255 0.413 RESID 64 (N): C 175.159 175.159 174.838 0.321 RESID 64 (N): CA 53.645 53.645 53.904 -0.258 RESID 64 (N): CB 38.855 38.855 37.862 0.993 RESID 64 (N): H 8.406 8.406 8.523 -0.117 RESID 65 (V): N 119.684 119.684 117.618 2.066 RESID 65 (V): HA 4.039 4.039 3.795 0.244 RESID 65 (V): C 175.835 175.835 176.205 -0.370 RESID 65 (V): CA 62.523 62.523 63.425 -0.902 RESID 65 (V): CB 32.584 32.584 31.580 1.004 RESID 65 (V): H 7.904 7.904 7.997 -0.093 RESID 66 (L): N 124.819 124.819 123.624 1.195 RESID 66 (L): HA 4.267 4.267 4.438 -0.171 RESID 66 (L): C 176.316 176.316 176.244 0.072 RESID 66 (L): CA 54.899 54.899 54.053 0.846 RESID 66 (L): CB 42.404 42.404 39.618 2.785 RESID 66 (L): H 8.115 8.115 8.494 -0.379 RESID 67 (N): N 119.012 119.012 117.521 1.491 RESID 67 (N): HA 4.635 4.635 4.420 0.215 RESID 67 (N): C 174.316 174.316 174.814 -0.498 RESID 67 (N): CA 52.964 52.964 53.510 -0.546 RESID 67 (N): CB 39.576 39.576 38.572 1.004 RESID 67 (N): H 8.057 8.057 7.943 0.114 RESID 68 (F): N 121.187 121.187 122.920 -1.733 RESID 68 (F): HA 4.654 4.654 4.703 -0.049 RESID 68 (F): C 174.610 174.610 174.766 -0.156 RESID 68 (F): CA 57.397 57.397 58.658 -1.261 RESID 68 (F): CB 39.724 39.724 39.467 0.257 RESID 68 (F): H 8.208 8.208 8.379 -0.171 N HA C CA CB H RESID 3 (H): -0.318 0.052 0.132 -0.261 -0.815 -0.179 RESID 4 (M): 4.916 0.145 -0.024 -0.786 1.987 0.347 RESID 5 (D): 3.942 -0.015 1.090 -0.052 2.743 -0.231 RESID 6 (V): 2.743 -0.435 0.994 0.107 0.025 0.035 RESID 7 (H): 2.710 -0.248 0.028 0.498 -0.535 0.456 RESID 8 (K): -0.238 -0.284 -0.716 1.370 1.654 0.913 RESID 9 (K): 1.614 0.060 -0.220 -0.461 2.015 0.059 RESID 10 (C): 3.912 -0.028 ----- 0.930 3.353 0.341 RESID 11 (P): ----- 0.203 0.840 -0.967 0.521 ----- RESID 12 (L): 5.344 -0.138 -0.859 0.295 0.735 1.220 RESID 13 (C): 7.245 0.232 -1.739 -0.048 0.171 -0.353 RESID 14 (E): -2.745 0.157 0.577 -0.099 1.843 -0.721 RESID 15 (L): 3.055 -0.281 -1.283 1.448 0.386 1.073 RESID 16 (M): -4.857 0.410 0.584 -1.651 1.250 -0.260 RESID 17 (F): -4.023 -0.555 ----- 0.332 -0.131 -0.172 RESID 18 (P): ----- -0.422 ----- 0.730 -0.871 ----- RESID 19 (P): ----- -0.215 1.462 0.587 1.712 ----- RESID 20 (N): -3.729 -0.155 -0.476 -0.124 -2.372 -0.308 RESID 21 (Y): 0.154 -0.462 0.122 2.461 0.513 -0.150 RESID 22 (D): 4.531 -0.408 0.124 2.255 -0.602 -0.638 RESID 23 (Q): 3.067 -0.188 0.327 -0.431 -0.954 -0.007 RESID 24 (S): -0.116 0.086 1.155 -0.173 -0.872 -0.284 RESID 25 (K): 0.015 -0.280 1.263 -0.121 -0.339 0.217 RESID 26 (F): 1.478 0.030 -0.446 0.961 0.163 -0.085 RESID 27 (E): 0.996 0.090 -0.198 0.249 -0.372 0.321 RESID 28 (E): 0.603 -0.028 1.006 0.152 0.595 -0.406 RESID 29 (H): -1.921 -0.109 1.382 2.005 -3.121 0.600 RESID 30 (V): 3.183 -0.178 0.473 1.687 0.970 0.331 RESID 31 (E): -2.135 0.727 -0.829 -0.156 -0.240 -0.124 RESID 32 (S): 1.147 -0.011 -0.777 0.788 -0.102 -0.221 RESID 33 (H): 0.264 -0.022 -0.994 -1.487 -0.974 -0.583 RESID 34 (W): 1.763 -0.458 -1.095 2.637 0.986 0.597 RESID 35 (K): -1.043 0.340 -0.660 0.338 2.596 0.094 RESID 36 (V): -2.556 0.215 0.193 -0.127 1.049 -0.061 RESID 37 (C): 0.969 -0.121 ----- 1.096 2.549 -0.148 RESID 38 (P): ----- 0.245 0.147 -1.144 0.502 ----- RESID 39 (M): 4.004 0.081 -0.798 -0.614 -0.073 0.889 RESID 40 (C): 1.839 0.362 -0.572 -0.245 3.702 0.472 RESID 41 (S): -0.831 0.074 -0.025 0.796 -0.562 -0.607 RESID 42 (E): 5.328 -0.698 -0.665 3.673 -3.014 0.765 RESID 43 (Q): -0.485 0.489 0.099 -1.011 1.034 -0.635 RESID 44 (F): -1.386 0.004 ----- -0.888 -0.181 0.383 RESID 45 (P): ----- -0.555 ----- -0.763 -0.347 ----- RESID 46 (P): ----- -0.145 0.153 -0.701 0.133 ----- RESID 47 (D): -2.908 -0.058 -0.161 -1.461 -1.142 -0.078 RESID 48 (Y): 0.949 -0.011 0.031 -0.582 0.796 0.106 RESID 49 (D): -0.777 -0.252 -0.494 0.468 -0.464 -0.274 RESID 50 (Q): 2.719 -0.128 -0.563 -0.524 -0.379 0.114 RESID 51 (Q): 0.329 -0.066 0.395 1.216 -0.036 -0.431 RESID 52 (V): 2.072 -0.218 1.647 0.797 -0.240 0.475 RESID 53 (F): 0.397 -0.427 -0.631 0.140 -0.243 -0.732 RESID 54 (E): 0.440 -0.095 0.424 0.212 -0.243 -0.173 RESID 55 (R): 0.409 -0.105 0.112 0.838 0.168 0.263 RESID 56 (H): -0.618 -0.199 0.220 0.933 -2.713 -0.003 RESID 57 (V): 1.485 -0.087 -0.380 1.399 1.070 0.141 RESID 58 (Q): -1.562 -0.271 0.335 -0.383 0.150 -0.357 RESID 59 (T): 1.887 -0.077 0.070 -0.096 0.245 0.018 RESID 60 (H): -3.074 0.097 -1.011 -1.739 -1.535 -0.447 RESID 61 (F): 2.561 0.176 -0.291 -1.918 0.134 -0.033 RESID 62 (D): 2.868 -0.076 -0.413 -1.315 -1.037 0.584 RESID 63 (Q): 5.354 -0.092 0.653 -0.974 -1.996 -0.035 RESID 64 (N): 2.554 0.413 0.321 -0.258 0.993 -0.117 RESID 65 (V): 2.066 0.244 -0.370 -0.902 1.004 -0.093 RESID 66 (L): 1.195 -0.171 0.072 0.846 2.785 -0.379 RESID 67 (N): 1.491 0.215 -0.498 -0.546 1.004 0.114 RESID 68 (F): -1.733 -0.049 -0.156 -1.261 0.257 -0.171 DATA CS_STAT_INFO N RMS: 2.711 ppm Count: 60 Average Difference: -0.942 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 67 Average Difference: 0.059 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.710 ppm Count: 61 Average Difference: 0.005 +/- 0.716 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 67 Average Difference: -0.121 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.391 ppm Count: 67 Average Difference: -0.228 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 60 Average Difference: -0.024 +/- 0.441 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.291 0.140 RESID 2 (P): C 176.542 176.542 176.500 0.042 RESID 2 (P): CA 62.968 62.968 63.491 -0.523 RESID 2 (P): CB 32.299 32.299 31.970 0.329 RESID 3 (H): N 119.528 119.528 118.085 1.443 RESID 3 (H): HA 4.643 4.643 4.758 -0.115 RESID 3 (H): C 174.598 174.598 174.176 0.422 RESID 3 (H): CA 55.726 55.726 55.320 0.406 RESID 3 (H): CB 29.495 29.495 29.471 0.024 RESID 3 (H): H 8.651 8.651 8.112 0.539 RESID 4 (M): N 122.541 122.541 125.162 -2.621 RESID 4 (M): HA 4.474 4.474 4.629 -0.155 RESID 4 (M): C 175.419 175.419 175.124 0.295 RESID 4 (M): CA 55.207 55.207 55.056 0.151 RESID 4 (M): CB 33.158 33.158 33.135 0.023 RESID 4 (M): H 8.403 8.403 8.749 -0.346 RESID 5 (D): N 122.333 122.333 123.764 -1.431 RESID 5 (D): HA 4.625 4.625 4.700 -0.075 RESID 5 (D): C 175.734 175.734 173.995 1.739 RESID 5 (D): CA 54.259 54.259 54.759 -0.500 RESID 5 (D): CB 41.323 41.323 43.725 -2.402 RESID 5 (D): H 8.513 8.513 8.119 0.394 RESID 6 (V): N 118.762 118.762 123.324 -4.562 RESID 6 (V): HA 4.145 4.145 4.555 -0.410 RESID 6 (V): C 175.686 175.686 174.163 1.523 RESID 6 (V): CA 61.855 61.855 61.922 -0.067 RESID 6 (V): CB 32.997 32.997 31.900 1.097 RESID 6 (V): H 8.011 8.011 8.140 -0.129 RESID 7 (H): N 121.430 121.430 119.344 2.086 RESID 7 (H): HA 4.499 4.499 4.578 -0.079 RESID 7 (H): C 174.456 174.456 175.086 -0.630 RESID 7 (H): CA 56.097 56.097 57.390 -1.293 RESID 7 (H): CB 30.624 30.624 30.174 0.450 RESID 7 (H): H 8.323 8.323 7.864 0.459 RESID 8 (K): N 122.591 122.591 121.057 1.534 RESID 8 (K): HA 4.321 4.321 4.379 -0.058 RESID 8 (K): C 174.443 174.443 174.800 -0.357 RESID 8 (K): CA 55.896 55.896 55.312 0.584 RESID 8 (K): CB 33.984 33.984 32.353 1.631 RESID 8 (K): H 8.515 8.515 7.977 0.538 RESID 9 (K): N 124.787 124.787 121.920 2.867 RESID 9 (K): HA 5.178 5.178 4.982 0.196 RESID 9 (K): C 176.374 176.374 176.804 -0.430 RESID 9 (K): CA 54.570 54.570 54.679 -0.109 RESID 9 (K): CB 35.487 35.487 34.049 1.438 RESID 9 (K): H 8.383 8.383 8.166 0.217 RESID 10 (C): N 129.698 129.698 125.427 4.271 RESID 10 (C): HA 4.816 4.816 4.852 -0.036 RESID 10 (C): CA 57.960 57.960 57.793 0.167 RESID 10 (C): CB 30.731 30.731 26.851 3.880 RESID 10 (C): H 8.999 8.999 8.904 0.095 RESID 11 (P): HA 4.582 4.582 4.446 0.136 RESID 11 (P): C 177.219 177.219 176.247 0.972 RESID 11 (P): CA 64.201 64.201 65.023 -0.822 RESID 11 (P): CB 32.321 32.321 31.632 0.689 RESID 12 (L): N 121.846 121.846 118.680 3.166 RESID 12 (L): HA 4.406 4.406 4.413 -0.007 RESID 12 (L): C 176.492 176.492 178.115 -1.623 RESID 12 (L): CA 55.144 55.144 55.934 -0.790 RESID 12 (L): CB 43.242 43.242 41.164 2.078 RESID 12 (L): H 9.347 9.347 7.929 1.418 RESID 13 (C): N 119.509 119.509 112.391 7.118 RESID 13 (C): HA 4.941 4.941 4.660 0.281 RESID 13 (C): C 173.792 173.792 174.893 -1.101 RESID 13 (C): CA 58.541 58.541 57.906 0.635 RESID 13 (C): CB 30.889 30.889 30.173 0.716 RESID 13 (C): H 7.879 7.879 7.603 0.276 RESID 14 (E): N 114.443 114.443 118.874 -4.431 RESID 14 (E): HA 4.164 4.164 4.092 0.072 RESID 14 (E): C 175.831 175.831 174.533 1.298 RESID 14 (E): CA 57.399 57.399 56.686 0.713 RESID 14 (E): CB 28.737 28.737 27.431 1.306 RESID 14 (E): H 8.112 8.112 8.391 -0.279 RESID 15 (L): N 124.338 124.338 122.091 2.247 RESID 15 (L): HA 3.868 3.868 4.605 -0.737 RESID 15 (L): C 174.900 174.900 175.284 -0.384 RESID 15 (L): CA 57.105 57.105 53.733 3.372 RESID 15 (L): CB 43.170 43.170 44.209 -1.039 RESID 15 (L): H 8.403 8.403 7.877 0.526 RESID 16 (M): N 121.138 121.138 124.234 -3.096 RESID 16 (M): HA 4.964 4.964 4.534 0.430 RESID 16 (M): C 175.457 175.457 175.346 0.111 RESID 16 (M): CA 53.699 53.699 54.869 -1.170 RESID 16 (M): CB 34.779 34.779 32.887 1.892 RESID 16 (M): H 7.738 7.738 8.445 -0.707 RESID 17 (F): N 122.417 122.417 123.978 -1.561 RESID 17 (F): HA 4.534 4.534 4.877 -0.343 RESID 17 (F): CA 55.570 55.570 54.814 0.756 RESID 17 (F): CB 39.801 39.801 40.674 -0.873 RESID 17 (F): H 8.868 8.868 8.507 0.361 RESID 18 (P): HA 4.557 4.557 5.262 -0.705 RESID 18 (P): CA 61.596 61.596 60.082 1.514 RESID 18 (P): CB 31.065 31.065 31.515 -0.450 RESID 19 (P): HA 4.221 4.221 4.387 -0.166 RESID 19 (P): C 176.899 176.899 176.052 0.847 RESID 19 (P): CA 64.173 64.173 63.542 0.631 RESID 19 (P): CB 31.830 31.830 30.791 1.039 RESID 20 (N): N 113.731 113.731 115.817 -2.086 RESID 20 (N): HA 4.561 4.561 4.720 -0.159 RESID 20 (N): C 174.737 174.737 175.418 -0.681 RESID 20 (N): CA 52.884 52.884 52.413 0.471 RESID 20 (N): CB 37.271 37.271 38.855 -1.584 RESID 20 (N): H 8.330 8.330 8.383 -0.053 RESID 21 (Y): N 121.548 121.548 120.870 0.678 RESID 21 (Y): HA 4.204 4.204 4.643 -0.439 RESID 21 (Y): C 174.916 174.916 174.826 0.090 RESID 21 (Y): CA 58.941 58.941 56.709 2.232 RESID 21 (Y): CB 39.454 39.454 39.126 0.328 RESID 21 (Y): H 7.666 7.666 7.960 -0.294 RESID 22 (D): N 126.191 126.191 122.184 4.007 RESID 22 (D): HA 4.264 4.264 4.639 -0.375 RESID 22 (D): C 176.536 176.536 176.961 -0.425 RESID 22 (D): CA 54.927 54.927 53.040 1.887 RESID 22 (D): CB 42.327 42.327 43.078 -0.751 RESID 22 (D): H 7.832 7.832 8.459 -0.627 RESID 23 (Q): N 127.794 127.794 124.976 2.818 RESID 23 (Q): HA 3.990 3.990 4.145 -0.155 RESID 23 (Q): C 178.011 178.011 177.623 0.388 RESID 23 (Q): CA 58.955 58.955 59.269 -0.314 RESID 23 (Q): CB 27.982 27.982 28.682 -0.700 RESID 23 (Q): H 8.891 8.891 8.831 0.060 RESID 24 (S): N 115.542 115.542 113.723 1.819 RESID 24 (S): HA 4.298 4.298 4.299 -0.001 RESID 24 (S): C 177.419 177.419 176.375 1.044 RESID 24 (S): CA 61.975 61.975 61.504 0.471 RESID 24 (S): CB 61.975 61.975 62.675 -0.700 RESID 24 (S): H 8.479 8.479 8.237 0.242 RESID 25 (K): N 123.099 123.099 122.124 0.975 RESID 25 (K): HA 4.179 4.179 4.213 -0.034 RESID 25 (K): C 180.064 180.064 178.957 1.107 RESID 25 (K): CA 58.305 58.305 58.020 0.285 RESID 25 (K): CB 31.671 31.671 32.122 -0.451 RESID 25 (K): H 7.734 7.734 7.499 0.235 RESID 26 (F): N 123.746 123.746 122.340 1.406 RESID 26 (F): HA 3.850 3.850 3.798 0.052 RESID 26 (F): C 176.469 176.469 176.648 -0.179 RESID 26 (F): CA 61.759 61.759 60.956 0.803 RESID 26 (F): CB 39.163 39.163 38.692 0.471 RESID 26 (F): H 8.414 8.414 8.715 -0.301 RESID 27 (E): N 118.957 118.957 117.876 1.081 RESID 27 (E): HA 3.741 3.741 3.637 0.104 RESID 27 (E): C 178.777 178.777 179.054 -0.277 RESID 27 (E): CA 59.617 59.617 59.106 0.511 RESID 27 (E): CB 28.682 28.682 28.508 0.174 RESID 27 (E): H 8.497 8.497 8.066 0.431 RESID 28 (E): N 118.812 118.812 117.169 1.643 RESID 28 (E): HA 3.921 3.921 4.049 -0.128 RESID 28 (E): C 179.241 179.241 178.526 0.715 RESID 28 (E): CA 59.245 59.245 58.290 0.955 RESID 28 (E): CB 29.759 29.759 29.200 0.559 RESID 28 (E): H 7.967 7.967 8.009 -0.042 RESID 29 (H): N 118.117 118.117 119.061 -0.944 RESID 29 (H): HA 4.143 4.143 4.443 -0.300 RESID 29 (H): C 178.484 178.484 177.370 1.114 RESID 29 (H): CA 60.355 60.355 58.889 1.466 RESID 29 (H): CB 27.061 27.061 30.417 -3.356 RESID 29 (H): H 7.791 7.791 7.516 0.275 RESID 30 (V): N 122.416 122.416 120.587 1.829 RESID 30 (V): HA 3.408 3.408 3.651 -0.243 RESID 30 (V): C 178.303 178.303 177.993 0.310 RESID 30 (V): CA 67.875 67.875 65.909 1.966 RESID 30 (V): CB 31.767 31.767 30.772 0.995 RESID 30 (V): H 8.202 8.202 8.027 0.175 RESID 31 (E): N 115.746 115.746 116.919 -1.173 RESID 31 (E): HA 3.725 3.725 3.474 0.251 RESID 31 (E): C 178.071 178.071 177.587 0.484 RESID 31 (E): CA 58.027 58.027 58.092 -0.065 RESID 31 (E): CB 28.771 28.771 28.583 0.188 RESID 31 (E): H 7.969 7.969 8.163 -0.194 RESID 32 (S): N 115.845 115.845 112.927 2.918 RESID 32 (S): HA 4.223 4.223 4.152 0.071 RESID 32 (S): C 174.855 174.855 175.745 -0.890 RESID 32 (S): CA 60.645 60.645 60.890 -0.245 RESID 32 (S): CB 62.815 62.815 62.961 -0.146 RESID 32 (S): H 7.584 7.584 7.335 0.249 RESID 33 (H): N 118.635 118.635 119.331 -0.696 RESID 33 (H): HA 4.449 4.449 4.378 0.071 RESID 33 (H): C 175.524 175.524 176.443 -0.919 RESID 33 (H): CA 57.026 57.026 58.181 -1.155 RESID 33 (H): CB 29.303 29.303 30.315 -1.012 RESID 33 (H): H 7.286 7.286 7.553 -0.267 RESID 34 (W): N 121.219 121.219 120.738 0.481 RESID 34 (W): HA 4.336 4.336 4.826 -0.490 RESID 34 (W): C 175.644 175.644 176.578 -0.934 RESID 34 (W): CA 58.324 58.324 56.888 1.436 RESID 34 (W): CB 29.262 29.262 28.039 1.223 RESID 34 (W): H 7.949 7.949 7.663 0.286 RESID 35 (K): N 122.872 122.872 124.772 -1.900 RESID 35 (K): HA 4.340 4.340 4.377 -0.037 RESID 35 (K): C 175.286 175.286 175.737 -0.451 RESID 35 (K): CA 55.606 55.606 54.123 1.483 RESID 35 (K): CB 33.385 33.385 31.918 1.467 RESID 35 (K): H 8.581 8.581 8.811 -0.230 RESID 36 (V): N 122.386 122.386 125.148 -2.762 RESID 36 (V): HA 4.931 4.931 4.888 0.043 RESID 36 (V): C 176.320 176.320 175.955 0.365 RESID 36 (V): CA 60.355 60.355 59.899 0.456 RESID 36 (V): CB 34.607 34.607 33.623 0.983 RESID 36 (V): H 8.313 8.313 8.448 -0.135 RESID 37 (C): N 130.378 130.378 128.599 1.779 RESID 37 (C): HA 4.904 4.904 4.929 -0.025 RESID 37 (C): CA 57.460 57.460 56.093 1.367 RESID 37 (C): CB 30.638 30.638 27.581 3.057 RESID 37 (C): H 9.165 9.165 9.190 -0.025 RESID 38 (P): HA 4.583 4.583 4.316 0.267 RESID 38 (P): C 176.933 176.933 176.818 0.115 RESID 38 (P): CA 64.220 64.220 65.918 -1.698 RESID 38 (P): CB 32.315 32.315 31.842 0.473 RESID 39 (M): N 119.180 119.180 113.552 5.628 RESID 39 (M): HA 4.534 4.534 4.442 0.092 RESID 39 (M): C 176.454 176.454 177.185 -0.731 RESID 39 (M): CA 55.971 55.971 56.133 -0.162 RESID 39 (M): CB 32.539 32.539 32.444 0.095 RESID 39 (M): H 9.054 9.054 7.990 1.064 RESID 40 (C): N 118.414 118.414 117.115 1.299 RESID 40 (C): HA 5.023 5.023 4.632 0.391 RESID 40 (C): C 175.288 175.288 175.285 0.003 RESID 40 (C): CA 58.570 58.570 58.624 -0.054 RESID 40 (C): CB 31.701 31.701 28.360 3.341 RESID 40 (C): H 8.096 8.096 7.616 0.480 RESID 41 (S): N 113.638 113.638 113.070 0.568 RESID 41 (S): HA 4.291 4.291 4.168 0.123 RESID 41 (S): C 173.193 173.193 173.090 0.103 RESID 41 (S): CA 60.401 60.401 59.591 0.810 RESID 41 (S): CB 62.177 62.177 61.853 0.324 RESID 41 (S): H 7.916 7.916 8.610 -0.694 RESID 42 (E): N 124.849 124.849 120.614 4.235 RESID 42 (E): HA 3.919 3.919 4.354 -0.435 RESID 42 (E): C 174.373 174.373 175.059 -0.686 RESID 42 (E): CA 58.350 58.350 55.260 3.090 RESID 42 (E): CB 29.652 29.652 30.994 -1.342 RESID 42 (E): H 8.483 8.483 7.816 0.667 RESID 43 (Q): N 122.061 122.061 122.893 -0.832 RESID 43 (Q): HA 5.042 5.042 4.657 0.385 RESID 43 (Q): C 175.251 175.251 175.004 0.247 RESID 43 (Q): CA 54.394 54.394 54.604 -0.210 RESID 43 (Q): CB 31.222 31.222 30.801 0.421 RESID 43 (Q): H 8.047 8.047 8.610 -0.563 RESID 44 (F): N 122.827 122.827 123.933 -1.106 RESID 44 (F): HA 4.678 4.678 4.688 -0.010 RESID 44 (F): CA 54.994 54.994 55.328 -0.334 RESID 44 (F): CB 39.908 39.908 39.917 -0.009 RESID 44 (F): H 9.312 9.312 8.889 0.423 RESID 45 (P): HA 3.531 3.531 4.233 -0.702 RESID 45 (P): CA 61.211 61.211 61.426 -0.215 RESID 45 (P): CB 30.889 30.889 31.445 -0.556 RESID 46 (P): HA 4.164 4.164 4.371 -0.207 RESID 46 (P): C 176.621 176.621 176.458 0.163 RESID 46 (P): CA 64.451 64.451 64.387 0.064 RESID 46 (P): CB 31.890 31.890 31.976 -0.086 RESID 47 (D): N 113.411 113.411 116.872 -3.461 RESID 47 (D): HA 4.476 4.476 4.536 -0.060 RESID 47 (D): C 175.831 175.831 176.259 -0.428 RESID 47 (D): CA 52.883 52.883 54.023 -1.140 RESID 47 (D): CB 39.551 39.551 41.005 -1.454 RESID 47 (D): H 8.028 8.028 8.113 -0.085 RESID 48 (Y): N 122.527 122.527 119.612 2.915 RESID 48 (Y): HA 4.203 4.203 4.354 -0.151 RESID 48 (Y): C 175.189 175.189 174.929 0.260 RESID 48 (Y): CA 58.809 58.809 59.070 -0.261 RESID 48 (Y): CB 39.307 39.307 39.269 0.038 RESID 48 (Y): H 7.812 7.812 7.741 0.071 RESID 49 (D): N 125.426 125.426 122.824 2.602 RESID 49 (D): HA 4.309 4.309 4.640 -0.331 RESID 49 (D): C 176.996 176.996 176.938 0.058 RESID 49 (D): CA 54.877 54.877 54.147 0.730 RESID 49 (D): CB 42.305 42.305 42.401 -0.096 RESID 49 (D): H 8.012 8.012 8.259 -0.247 RESID 50 (Q): N 126.958 126.958 124.555 2.403 RESID 50 (Q): HA 3.989 3.989 4.145 -0.156 RESID 50 (Q): C 177.779 177.779 178.138 -0.359 RESID 50 (Q): CA 58.918 58.918 59.291 -0.373 RESID 50 (Q): CB 28.258 28.258 29.257 -0.999 RESID 50 (Q): H 8.873 8.873 8.954 -0.081 RESID 51 (Q): N 117.767 117.767 118.998 -1.231 RESID 51 (Q): HA 4.153 4.153 4.144 0.009 RESID 51 (Q): C 179.003 179.003 178.290 0.713 RESID 51 (Q): CA 59.130 59.130 58.996 0.134 RESID 51 (Q): CB 28.370 28.370 28.317 0.053 RESID 51 (Q): H 8.425 8.425 8.937 -0.512 RESID 52 (V): N 122.144 122.144 120.369 1.775 RESID 52 (V): HA 3.563 3.563 3.825 -0.262 RESID 52 (V): C 179.252 179.252 177.710 1.542 RESID 52 (V): CA 66.530 66.530 65.973 0.557 RESID 52 (V): CB 31.615 31.615 31.634 -0.019 RESID 52 (V): H 7.864 7.864 7.270 0.594 RESID 53 (F): N 122.104 122.104 121.958 0.146 RESID 53 (F): HA 3.776 3.776 3.943 -0.167 RESID 53 (F): C 176.497 176.497 176.743 -0.246 RESID 53 (F): CA 61.517 61.517 61.441 0.076 RESID 53 (F): CB 39.103 39.103 39.300 -0.197 RESID 53 (F): H 8.291 8.291 8.562 -0.271 RESID 54 (E): N 118.755 118.755 118.301 0.454 RESID 54 (E): HA 3.690 3.690 3.822 -0.132 RESID 54 (E): C 179.450 179.450 179.511 -0.061 RESID 54 (E): CA 59.846 59.846 59.705 0.141 RESID 54 (E): CB 28.961 28.961 28.855 0.106 RESID 54 (E): H 8.613 8.613 8.990 -0.377 RESID 55 (R): N 119.023 119.023 118.489 0.534 RESID 55 (R): HA 4.007 4.007 4.099 -0.092 RESID 55 (R): C 178.908 178.908 178.732 0.176 RESID 55 (R): CA 59.150 59.150 59.010 0.140 RESID 55 (R): CB 29.846 29.846 30.241 -0.395 RESID 55 (R): H 8.006 8.006 7.540 0.466 RESID 56 (H): N 119.517 119.517 119.657 -0.140 RESID 56 (H): HA 4.112 4.112 4.291 -0.179 RESID 56 (H): C 178.078 178.078 177.520 0.558 RESID 56 (H): CA 60.357 60.357 59.565 0.792 RESID 56 (H): CB 26.817 26.817 29.519 -2.702 RESID 56 (H): H 7.921 7.921 7.612 0.309 RESID 57 (V): N 121.280 121.280 120.020 1.260 RESID 57 (V): HA 3.444 3.444 3.520 -0.076 RESID 57 (V): C 177.845 177.845 178.335 -0.490 RESID 57 (V): CA 67.388 67.388 65.983 1.405 RESID 57 (V): CB 31.749 31.749 30.568 1.181 RESID 57 (V): H 8.131 8.131 8.189 -0.058 RESID 58 (Q): N 115.274 115.274 117.138 -1.864 RESID 58 (Q): HA 3.998 3.998 4.333 -0.335 RESID 58 (Q): C 178.690 178.690 178.155 0.535 RESID 58 (Q): CA 57.951 57.951 58.205 -0.254 RESID 58 (Q): CB 28.260 28.260 27.938 0.322 RESID 58 (Q): H 7.745 7.745 8.124 -0.379 RESID 59 (T): N 112.271 112.271 110.500 1.771 RESID 59 (T): HA 4.078 4.078 4.128 -0.050 RESID 59 (T): C 176.280 176.280 176.136 0.144 RESID 59 (T): CA 65.185 65.185 65.331 -0.146 RESID 59 (T): CB 69.186 69.186 69.063 0.123 RESID 59 (T): H 7.658 7.658 7.711 -0.053 RESID 60 (H): N 117.387 117.387 120.928 -3.541 RESID 60 (H): HA 4.362 4.362 4.242 0.120 RESID 60 (H): C 175.307 175.307 176.995 -1.688 RESID 60 (H): CA 57.055 57.055 59.005 -1.950 RESID 60 (H): CB 28.186 28.186 29.965 -1.779 RESID 60 (H): H 7.226 7.226 7.658 -0.432 RESID 61 (F): N 118.105 118.105 117.012 1.093 RESID 61 (F): HA 4.647 4.647 4.429 0.218 RESID 61 (F): C 175.798 175.798 176.728 -0.930 RESID 61 (F): CA 57.751 57.751 59.758 -2.007 RESID 61 (F): CB 39.569 39.569 38.848 0.721 RESID 61 (F): H 7.601 7.601 7.789 -0.188 RESID 62 (D): N 120.979 120.979 119.733 1.246 RESID 62 (D): HA 4.577 4.577 4.519 0.058 RESID 62 (D): C 176.531 176.531 176.978 -0.447 RESID 62 (D): CA 54.888 54.888 56.485 -1.597 RESID 62 (D): CB 41.210 41.210 41.482 -0.272 RESID 62 (D): H 8.021 8.021 7.936 0.085 RESID 63 (Q): N 120.043 120.043 113.889 6.154 RESID 63 (Q): HA 4.271 4.271 4.241 0.030 RESID 63 (Q): C 175.955 175.955 175.685 0.270 RESID 63 (Q): CA 56.147 56.147 55.990 0.157 RESID 63 (Q): CB 29.184 29.184 29.995 -0.811 RESID 63 (Q): H 8.274 8.274 8.317 -0.043 RESID 64 (N): N 119.150 119.150 117.074 2.076 RESID 64 (N): HA 4.668 4.668 4.275 0.393 RESID 64 (N): C 175.159 175.159 174.603 0.556 RESID 64 (N): CA 53.645 53.645 54.558 -0.913 RESID 64 (N): CB 38.855 38.855 38.331 0.524 RESID 64 (N): H 8.406 8.406 8.338 0.068 RESID 65 (V): N 119.684 119.684 120.838 -1.154 RESID 65 (V): HA 4.039 4.039 4.061 -0.022 RESID 65 (V): C 175.835 175.835 175.003 0.832 RESID 65 (V): CA 62.523 62.523 62.133 0.390 RESID 65 (V): CB 32.584 32.584 29.311 3.273 RESID 65 (V): H 7.904 7.904 8.054 -0.150 RESID 66 (L): N 124.819 124.819 125.318 -0.499 RESID 66 (L): HA 4.267 4.267 4.546 -0.279 RESID 66 (L): C 176.316 176.316 176.134 0.182 RESID 66 (L): CA 54.899 54.899 53.666 1.233 RESID 66 (L): CB 42.404 42.404 43.529 -1.125 RESID 66 (L): H 8.115 8.115 7.726 0.389 RESID 67 (N): N 119.012 119.012 123.716 -4.704 RESID 67 (N): HA 4.635 4.635 4.820 -0.185 RESID 67 (N): C 174.316 174.316 175.291 -0.975 RESID 67 (N): CA 52.964 52.964 53.118 -0.154 RESID 67 (N): CB 39.576 39.576 38.291 1.285 RESID 67 (N): H 8.057 8.057 8.679 -0.622 RESID 68 (F): N 121.187 121.187 123.693 -2.506 RESID 68 (F): HA 4.654 4.654 4.159 0.495 RESID 68 (F): C 174.610 174.610 173.642 0.968 RESID 68 (F): CA 57.397 57.397 58.485 -1.088 RESID 68 (F): CB 39.724 39.724 38.165 1.559 RESID 68 (F): H 8.208 8.208 8.650 -0.442 N HA C CA CB H RESID 3 (H): 1.443 -0.115 0.422 0.406 0.024 0.539 RESID 4 (M): -2.621 -0.155 0.295 0.151 0.023 -0.346 RESID 5 (D): -1.431 -0.075 1.739 -0.500 -2.402 0.394 RESID 6 (V): -4.562 -0.410 1.523 -0.067 1.097 -0.129 RESID 7 (H): 2.086 -0.079 -0.630 -1.293 0.450 0.459 RESID 8 (K): 1.534 -0.058 -0.357 0.584 1.631 0.538 RESID 9 (K): 2.867 0.196 -0.430 -0.109 1.438 0.217 RESID 10 (C): 4.271 -0.036 ----- 0.167 3.880 0.095 RESID 11 (P): ----- 0.136 0.972 -0.822 0.689 ----- RESID 12 (L): 3.166 -0.007 -1.623 -0.790 2.078 1.418 RESID 13 (C): 7.118 0.281 -1.101 0.635 0.716 0.276 RESID 14 (E): -4.431 0.072 1.298 0.713 1.306 -0.279 RESID 15 (L): 2.247 -0.737 -0.384 3.372 -1.039 0.526 RESID 16 (M): -3.096 0.430 0.111 -1.170 1.892 -0.707 RESID 17 (F): -1.561 -0.343 ----- 0.756 -0.873 0.361 RESID 18 (P): ----- -0.705 ----- 1.514 -0.450 ----- RESID 19 (P): ----- -0.166 0.847 0.631 1.039 ----- RESID 20 (N): -2.086 -0.159 -0.681 0.471 -1.584 -0.053 RESID 21 (Y): 0.678 -0.439 0.090 2.232 0.328 -0.294 RESID 22 (D): 4.007 -0.375 -0.425 1.887 -0.751 -0.627 RESID 23 (Q): 2.818 -0.155 0.388 -0.314 -0.700 0.060 RESID 24 (S): 1.819 -0.001 1.044 0.471 -0.700 0.242 RESID 25 (K): 0.975 -0.034 1.107 0.285 -0.451 0.235 RESID 26 (F): 1.406 0.052 -0.179 0.803 0.471 -0.301 RESID 27 (E): 1.081 0.104 -0.277 0.511 0.174 0.431 RESID 28 (E): 1.643 -0.128 0.715 0.955 0.559 -0.042 RESID 29 (H): -0.944 -0.300 1.114 1.466 -3.356 0.275 RESID 30 (V): 1.829 -0.243 0.310 1.966 0.995 0.175 RESID 31 (E): -1.173 0.251 0.484 -0.065 0.188 -0.194 RESID 32 (S): 2.918 0.071 -0.890 -0.245 -0.146 0.249 RESID 33 (H): -0.696 0.071 -0.919 -1.155 -1.012 -0.267 RESID 34 (W): 0.481 -0.490 -0.934 1.436 1.223 0.286 RESID 35 (K): -1.900 -0.037 -0.451 1.483 1.467 -0.230 RESID 36 (V): -2.762 0.043 0.365 0.456 0.983 -0.135 RESID 37 (C): 1.779 -0.025 ----- 1.367 3.057 -0.025 RESID 38 (P): ----- 0.267 0.115 -1.698 0.473 ----- RESID 39 (M): 5.628 0.092 -0.731 -0.162 0.095 1.064 RESID 40 (C): 1.299 0.391 0.003 -0.054 3.341 0.480 RESID 41 (S): 0.568 0.123 0.103 0.810 0.324 -0.694 RESID 42 (E): 4.235 -0.435 -0.686 3.090 -1.342 0.667 RESID 43 (Q): -0.832 0.385 0.247 -0.210 0.421 -0.563 RESID 44 (F): -1.106 -0.010 ----- -0.334 -0.009 0.423 RESID 45 (P): ----- -0.702 ----- -0.215 -0.556 ----- RESID 46 (P): ----- -0.207 0.163 0.064 -0.086 ----- RESID 47 (D): -3.461 -0.060 -0.428 -1.140 -1.454 -0.085 RESID 48 (Y): 2.915 -0.151 0.260 -0.261 0.038 0.071 RESID 49 (D): 2.602 -0.331 0.058 0.730 -0.096 -0.247 RESID 50 (Q): 2.403 -0.156 -0.359 -0.373 -0.999 -0.081 RESID 51 (Q): -1.231 0.009 0.713 0.134 0.053 -0.512 RESID 52 (V): 1.775 -0.262 1.542 0.557 -0.019 0.594 RESID 53 (F): 0.146 -0.167 -0.246 0.076 -0.197 -0.271 RESID 54 (E): 0.454 -0.132 -0.061 0.141 0.106 -0.377 RESID 55 (R): 0.534 -0.092 0.176 0.140 -0.395 0.466 RESID 56 (H): -0.140 -0.179 0.558 0.792 -2.702 0.309 RESID 57 (V): 1.260 -0.076 -0.490 1.405 1.181 -0.058 RESID 58 (Q): -1.864 -0.335 0.535 -0.254 0.322 -0.379 RESID 59 (T): 1.771 -0.050 0.144 -0.146 0.123 -0.053 RESID 60 (H): -3.541 0.120 -1.688 -1.950 -1.779 -0.432 RESID 61 (F): 1.093 0.218 -0.930 -2.007 0.721 -0.188 RESID 62 (D): 1.246 0.058 -0.447 -1.597 -0.272 0.085 RESID 63 (Q): 6.154 0.030 0.270 0.157 -0.811 -0.043 RESID 64 (N): 2.076 0.393 0.556 -0.913 0.524 0.068 RESID 65 (V): -1.154 -0.022 0.832 0.390 3.273 -0.150 RESID 66 (L): -0.499 -0.279 0.182 1.233 -1.125 0.389 RESID 67 (N): -4.704 -0.185 -0.975 -0.154 1.285 -0.622 RESID 68 (F): -2.506 0.495 0.968 -1.088 1.559 -0.442 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 60 Average Difference: -0.567 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 67 Average Difference: 0.070 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.747 ppm Count: 61 Average Difference: -0.065 +/- 0.751 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 67 Average Difference: -0.221 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 67 Average Difference: -0.217 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 60 Average Difference: -0.043 +/- 0.423 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.640 -0.209 RESID 2 (P): C 176.542 176.542 175.912 0.630 RESID 2 (P): CA 62.968 62.968 62.865 0.103 RESID 2 (P): CB 32.299 32.299 31.976 0.323 RESID 3 (H): N 119.528 119.528 124.691 -5.163 RESID 3 (H): HA 4.643 4.643 4.659 -0.016 RESID 3 (H): C 174.598 174.598 174.707 -0.109 RESID 3 (H): CA 55.726 55.726 55.573 0.153 RESID 3 (H): CB 29.495 29.495 30.654 -1.159 RESID 3 (H): H 8.651 8.651 9.594 -0.943 RESID 4 (M): N 122.541 122.541 118.007 4.534 RESID 4 (M): HA 4.474 4.474 4.198 0.276 RESID 4 (M): C 175.419 175.419 174.712 0.707 RESID 4 (M): CA 55.207 55.207 54.568 0.639 RESID 4 (M): CB 33.158 33.158 31.601 1.557 RESID 4 (M): H 8.403 8.403 7.910 0.493 RESID 5 (D): N 122.333 122.333 118.145 4.188 RESID 5 (D): HA 4.625 4.625 4.603 0.022 RESID 5 (D): C 175.734 175.734 174.459 1.275 RESID 5 (D): CA 54.259 54.259 53.798 0.461 RESID 5 (D): CB 41.323 41.323 39.426 1.897 RESID 5 (D): H 8.513 8.513 8.485 0.028 RESID 6 (V): N 118.762 118.762 118.828 -0.066 RESID 6 (V): HA 4.145 4.145 4.274 -0.129 RESID 6 (V): C 175.686 175.686 174.406 1.280 RESID 6 (V): CA 61.855 61.855 60.995 0.860 RESID 6 (V): CB 32.997 32.997 33.029 -0.032 RESID 6 (V): H 8.011 8.011 7.705 0.306 RESID 7 (H): N 121.430 121.430 117.941 3.489 RESID 7 (H): HA 4.499 4.499 4.661 -0.162 RESID 7 (H): C 174.456 174.456 174.959 -0.503 RESID 7 (H): CA 56.097 56.097 56.181 -0.084 RESID 7 (H): CB 30.624 30.624 30.314 0.310 RESID 7 (H): H 8.323 8.323 7.739 0.584 RESID 8 (K): N 122.591 122.591 120.618 1.973 RESID 8 (K): HA 4.321 4.321 4.512 -0.191 RESID 8 (K): C 174.443 174.443 174.747 -0.304 RESID 8 (K): CA 55.896 55.896 55.419 0.477 RESID 8 (K): CB 33.984 33.984 32.934 1.050 RESID 8 (K): H 8.515 8.515 8.114 0.401 RESID 9 (K): N 124.787 124.787 122.074 2.713 RESID 9 (K): HA 5.178 5.178 5.333 -0.155 RESID 9 (K): C 176.374 176.374 176.210 0.164 RESID 9 (K): CA 54.570 54.570 54.836 -0.265 RESID 9 (K): CB 35.487 35.487 35.517 -0.030 RESID 9 (K): H 8.383 8.383 8.394 -0.011 RESID 10 (C): N 129.698 129.698 125.231 4.467 RESID 10 (C): HA 4.816 4.816 4.847 -0.031 RESID 10 (C): CA 57.960 57.960 57.961 -0.001 RESID 10 (C): CB 30.731 30.731 27.193 3.538 RESID 10 (C): H 8.999 8.999 8.944 0.055 RESID 11 (P): HA 4.582 4.582 4.383 0.199 RESID 11 (P): C 177.219 177.219 176.065 1.154 RESID 11 (P): CA 64.201 64.201 64.947 -0.746 RESID 11 (P): CB 32.321 32.321 31.696 0.625 RESID 12 (L): N 121.846 121.846 118.239 3.607 RESID 12 (L): HA 4.406 4.406 4.460 -0.054 RESID 12 (L): C 176.492 176.492 178.212 -1.720 RESID 12 (L): CA 55.144 55.144 55.808 -0.664 RESID 12 (L): CB 43.242 43.242 41.107 2.135 RESID 12 (L): H 9.347 9.347 7.794 1.553 RESID 13 (C): N 119.509 119.509 112.467 7.042 RESID 13 (C): HA 4.941 4.941 4.720 0.221 RESID 13 (C): C 173.792 173.792 175.376 -1.584 RESID 13 (C): CA 58.541 58.541 58.114 0.427 RESID 13 (C): CB 30.889 30.889 29.274 1.615 RESID 13 (C): H 7.879 7.879 7.628 0.251 RESID 14 (E): N 114.443 114.443 116.393 -1.950 RESID 14 (E): HA 4.164 4.164 4.083 0.081 RESID 14 (E): C 175.831 175.831 176.111 -0.280 RESID 14 (E): CA 57.399 57.399 57.582 -0.183 RESID 14 (E): CB 28.737 28.737 27.202 1.535 RESID 14 (E): H 8.112 8.112 8.214 -0.102 RESID 15 (L): N 124.338 124.338 121.608 2.730 RESID 15 (L): HA 3.868 3.868 4.159 -0.291 RESID 15 (L): C 174.900 174.900 176.010 -1.110 RESID 15 (L): CA 57.105 57.105 55.415 1.690 RESID 15 (L): CB 43.170 43.170 42.860 0.310 RESID 15 (L): H 8.403 8.403 7.054 1.349 RESID 16 (M): N 121.138 121.138 124.779 -3.641 RESID 16 (M): HA 4.964 4.964 4.631 0.333 RESID 16 (M): C 175.457 175.457 175.069 0.388 RESID 16 (M): CA 53.699 53.699 54.917 -1.218 RESID 16 (M): CB 34.779 34.779 34.137 0.642 RESID 16 (M): H 7.738 7.738 7.992 -0.254 RESID 17 (F): N 122.417 122.417 126.857 -4.440 RESID 17 (F): HA 4.534 4.534 4.813 -0.279 RESID 17 (F): CA 55.570 55.570 55.645 -0.075 RESID 17 (F): CB 39.801 39.801 38.725 1.076 RESID 17 (F): H 8.868 8.868 8.745 0.123 RESID 18 (P): HA 4.557 4.557 5.234 -0.677 RESID 18 (P): CA 61.596 61.596 60.452 1.144 RESID 18 (P): CB 31.065 31.065 31.806 -0.741 RESID 19 (P): HA 4.221 4.221 4.406 -0.185 RESID 19 (P): C 176.899 176.899 175.825 1.074 RESID 19 (P): CA 64.173 64.173 63.961 0.212 RESID 19 (P): CB 31.830 31.830 30.260 1.570 RESID 20 (N): N 113.731 113.731 116.677 -2.946 RESID 20 (N): HA 4.561 4.561 4.645 -0.084 RESID 20 (N): C 174.737 174.737 174.888 -0.151 RESID 20 (N): CA 52.884 52.884 52.928 -0.044 RESID 20 (N): CB 37.271 37.271 39.531 -2.260 RESID 20 (N): H 8.330 8.330 8.372 -0.042 RESID 21 (Y): N 121.548 121.548 120.995 0.553 RESID 21 (Y): HA 4.204 4.204 4.716 -0.512 RESID 21 (Y): C 174.916 174.916 174.709 0.207 RESID 21 (Y): CA 58.941 58.941 57.282 1.659 RESID 21 (Y): CB 39.454 39.454 39.354 0.100 RESID 21 (Y): H 7.666 7.666 7.804 -0.138 RESID 22 (D): N 126.191 126.191 122.578 3.613 RESID 22 (D): HA 4.264 4.264 4.554 -0.290 RESID 22 (D): C 176.536 176.536 176.678 -0.142 RESID 22 (D): CA 54.927 54.927 52.453 2.474 RESID 22 (D): CB 42.327 42.327 43.519 -1.192 RESID 22 (D): H 7.832 7.832 8.455 -0.623 RESID 23 (Q): N 127.794 127.794 125.138 2.656 RESID 23 (Q): HA 3.990 3.990 4.125 -0.135 RESID 23 (Q): C 178.011 178.011 177.711 0.300 RESID 23 (Q): CA 58.955 58.955 58.943 0.012 RESID 23 (Q): CB 27.982 27.982 28.708 -0.726 RESID 23 (Q): H 8.891 8.891 8.830 0.061 RESID 24 (S): N 115.542 115.542 113.042 2.500 RESID 24 (S): HA 4.298 4.298 4.290 0.008 RESID 24 (S): C 177.419 177.419 176.423 0.996 RESID 24 (S): CA 61.975 61.975 60.860 1.115 RESID 24 (S): CB 61.975 61.975 62.799 -0.824 RESID 24 (S): H 8.479 8.479 8.471 0.008 RESID 25 (K): N 123.099 123.099 122.033 1.066 RESID 25 (K): HA 4.179 4.179 4.158 0.021 RESID 25 (K): C 180.064 180.064 179.173 0.891 RESID 25 (K): CA 58.305 58.305 58.367 -0.062 RESID 25 (K): CB 31.671 31.671 31.817 -0.146 RESID 25 (K): H 7.734 7.734 7.689 0.045 RESID 26 (F): N 123.746 123.746 121.319 2.427 RESID 26 (F): HA 3.850 3.850 3.779 0.071 RESID 26 (F): C 176.469 176.469 176.712 -0.243 RESID 26 (F): CA 61.759 61.759 60.949 0.810 RESID 26 (F): CB 39.163 39.163 38.713 0.450 RESID 26 (F): H 8.414 8.414 8.723 -0.309 RESID 27 (E): N 118.957 118.957 118.091 0.866 RESID 27 (E): HA 3.741 3.741 3.711 0.030 RESID 27 (E): C 178.777 178.777 179.153 -0.376 RESID 27 (E): CA 59.617 59.617 59.386 0.231 RESID 27 (E): CB 28.682 28.682 28.762 -0.080 RESID 27 (E): H 8.497 8.497 7.734 0.763 RESID 28 (E): N 118.812 118.812 117.669 1.143 RESID 28 (E): HA 3.921 3.921 4.054 -0.133 RESID 28 (E): C 179.241 179.241 178.117 1.124 RESID 28 (E): CA 59.245 59.245 58.444 0.801 RESID 28 (E): CB 29.759 29.759 29.354 0.405 RESID 28 (E): H 7.967 7.967 8.037 -0.070 RESID 29 (H): N 118.117 118.117 118.692 -0.575 RESID 29 (H): HA 4.143 4.143 4.494 -0.351 RESID 29 (H): C 178.484 178.484 177.029 1.455 RESID 29 (H): CA 60.355 60.355 58.887 1.468 RESID 29 (H): CB 27.061 27.061 30.559 -3.498 RESID 29 (H): H 7.791 7.791 7.583 0.208 RESID 30 (V): N 122.416 122.416 120.226 2.190 RESID 30 (V): HA 3.408 3.408 3.631 -0.223 RESID 30 (V): C 178.303 178.303 177.447 0.856 RESID 30 (V): CA 67.875 67.875 66.561 1.314 RESID 30 (V): CB 31.767 31.767 31.745 0.022 RESID 30 (V): H 8.202 8.202 7.905 0.297 RESID 31 (E): N 115.746 115.746 114.609 1.137 RESID 31 (E): HA 3.725 3.725 3.417 0.308 RESID 31 (E): C 178.071 178.071 176.565 1.506 RESID 31 (E): CA 58.027 58.027 56.997 1.030 RESID 31 (E): CB 28.771 28.771 28.747 0.024 RESID 31 (E): H 7.969 7.969 8.211 -0.242 RESID 32 (S): N 115.845 115.845 113.768 2.077 RESID 32 (S): HA 4.223 4.223 4.292 -0.069 RESID 32 (S): C 174.855 174.855 175.235 -0.380 RESID 32 (S): CA 60.645 60.645 59.479 1.166 RESID 32 (S): CB 62.815 62.815 63.818 -1.003 RESID 32 (S): H 7.584 7.584 7.446 0.138 RESID 33 (H): N 118.635 118.635 119.107 -0.472 RESID 33 (H): HA 4.449 4.449 4.476 -0.027 RESID 33 (H): C 175.524 175.524 176.259 -0.735 RESID 33 (H): CA 57.026 57.026 58.380 -1.354 RESID 33 (H): CB 29.303 29.303 30.433 -1.130 RESID 33 (H): H 7.286 7.286 7.640 -0.354 RESID 34 (W): N 121.219 121.219 120.761 0.458 RESID 34 (W): HA 4.336 4.336 4.855 -0.519 RESID 34 (W): C 175.644 175.644 176.611 -0.967 RESID 34 (W): CA 58.324 58.324 56.887 1.437 RESID 34 (W): CB 29.262 29.262 29.030 0.232 RESID 34 (W): H 7.949 7.949 7.715 0.234 RESID 35 (K): N 122.872 122.872 124.256 -1.384 RESID 35 (K): HA 4.340 4.340 4.262 0.078 RESID 35 (K): C 175.286 175.286 175.619 -0.333 RESID 35 (K): CA 55.606 55.606 54.496 1.110 RESID 35 (K): CB 33.385 33.385 31.773 1.612 RESID 35 (K): H 8.581 8.581 8.739 -0.158 RESID 36 (V): N 122.386 122.386 125.412 -3.026 RESID 36 (V): HA 4.931 4.931 4.669 0.262 RESID 36 (V): C 176.320 176.320 176.121 0.199 RESID 36 (V): CA 60.355 60.355 60.536 -0.181 RESID 36 (V): CB 34.607 34.607 33.417 1.190 RESID 36 (V): H 8.313 8.313 8.404 -0.091 RESID 37 (C): N 130.378 130.378 129.467 0.911 RESID 37 (C): HA 4.904 4.904 5.155 -0.251 RESID 37 (C): CA 57.460 57.460 56.122 1.338 RESID 37 (C): CB 30.638 30.638 28.113 2.525 RESID 37 (C): H 9.165 9.165 9.272 -0.107 RESID 38 (P): HA 4.583 4.583 4.433 0.150 RESID 38 (P): C 176.933 176.933 177.074 -0.141 RESID 38 (P): CA 64.220 64.220 65.694 -1.474 RESID 38 (P): CB 32.315 32.315 31.984 0.331 RESID 39 (M): N 119.180 119.180 114.945 4.235 RESID 39 (M): HA 4.534 4.534 4.607 -0.073 RESID 39 (M): C 176.454 176.454 176.891 -0.437 RESID 39 (M): CA 55.971 55.971 57.004 -1.033 RESID 39 (M): CB 32.539 32.539 33.597 -1.058 RESID 39 (M): H 9.054 9.054 7.903 1.151 RESID 40 (C): N 118.414 118.414 117.817 0.597 RESID 40 (C): HA 5.023 5.023 4.649 0.374 RESID 40 (C): C 175.288 175.288 175.686 -0.398 RESID 40 (C): CA 58.570 58.570 58.456 0.114 RESID 40 (C): CB 31.701 31.701 28.609 3.092 RESID 40 (C): H 8.096 8.096 7.898 0.198 RESID 41 (S): N 113.638 113.638 114.844 -1.206 RESID 41 (S): HA 4.291 4.291 4.298 -0.007 RESID 41 (S): C 173.193 173.193 173.458 -0.265 RESID 41 (S): CA 60.401 60.401 59.684 0.717 RESID 41 (S): CB 62.177 62.177 60.939 1.238 RESID 41 (S): H 7.916 7.916 8.474 -0.558 RESID 42 (E): N 124.849 124.849 120.430 4.419 RESID 42 (E): HA 3.919 3.919 4.555 -0.636 RESID 42 (E): C 174.373 174.373 175.175 -0.802 RESID 42 (E): CA 58.350 58.350 55.010 3.340 RESID 42 (E): CB 29.652 29.652 31.948 -2.296 RESID 42 (E): H 8.483 8.483 8.191 0.292 RESID 43 (Q): N 122.061 122.061 122.673 -0.612 RESID 43 (Q): HA 5.042 5.042 4.822 0.220 RESID 43 (Q): C 175.251 175.251 175.230 0.021 RESID 43 (Q): CA 54.394 54.394 55.089 -0.695 RESID 43 (Q): CB 31.222 31.222 30.552 0.670 RESID 43 (Q): H 8.047 8.047 8.734 -0.687 RESID 44 (F): N 122.827 122.827 123.997 -1.170 RESID 44 (F): HA 4.678 4.678 4.727 -0.049 RESID 44 (F): CA 54.994 54.994 55.635 -0.640 RESID 44 (F): CB 39.908 39.908 39.426 0.482 RESID 44 (F): H 9.312 9.312 9.126 0.186 RESID 45 (P): HA 3.531 3.531 3.920 -0.389 RESID 45 (P): CA 61.211 61.211 61.531 -0.320 RESID 45 (P): CB 30.889 30.889 30.681 0.208 RESID 46 (P): HA 4.164 4.164 4.698 -0.534 RESID 46 (P): C 176.621 176.621 176.938 -0.317 RESID 46 (P): CA 64.451 64.451 64.898 -0.447 RESID 46 (P): CB 31.890 31.890 31.911 -0.021 RESID 47 (D): N 113.411 113.411 114.653 -1.242 RESID 47 (D): HA 4.476 4.476 4.557 -0.081 RESID 47 (D): C 175.831 175.831 175.992 -0.161 RESID 47 (D): CA 52.883 52.883 54.635 -1.752 RESID 47 (D): CB 39.551 39.551 40.696 -1.145 RESID 47 (D): H 8.028 8.028 8.297 -0.269 RESID 48 (Y): N 122.527 122.527 122.010 0.517 RESID 48 (Y): HA 4.203 4.203 4.298 -0.095 RESID 48 (Y): C 175.189 175.189 174.393 0.796 RESID 48 (Y): CA 58.809 58.809 59.122 -0.313 RESID 48 (Y): CB 39.307 39.307 39.132 0.175 RESID 48 (Y): H 7.812 7.812 7.696 0.116 RESID 49 (D): N 125.426 125.426 125.649 -0.223 RESID 49 (D): HA 4.309 4.309 4.645 -0.336 RESID 49 (D): C 176.996 176.996 177.264 -0.268 RESID 49 (D): CA 54.877 54.877 53.917 0.960 RESID 49 (D): CB 42.305 42.305 43.424 -1.119 RESID 49 (D): H 8.012 8.012 8.372 -0.360 RESID 50 (Q): N 126.958 126.958 122.689 4.269 RESID 50 (Q): HA 3.989 3.989 4.100 -0.111 RESID 50 (Q): C 177.779 177.779 178.307 -0.528 RESID 50 (Q): CA 58.918 58.918 59.705 -0.787 RESID 50 (Q): CB 28.258 28.258 28.803 -0.545 RESID 50 (Q): H 8.873 8.873 8.854 0.019 RESID 51 (Q): N 117.767 117.767 118.084 -0.317 RESID 51 (Q): HA 4.153 4.153 4.175 -0.022 RESID 51 (Q): C 179.003 179.003 178.604 0.399 RESID 51 (Q): CA 59.130 59.130 58.958 0.172 RESID 51 (Q): CB 28.370 28.370 28.863 -0.493 RESID 51 (Q): H 8.425 8.425 8.575 -0.150 RESID 52 (V): N 122.144 122.144 119.858 2.286 RESID 52 (V): HA 3.563 3.563 3.684 -0.121 RESID 52 (V): C 179.252 179.252 178.048 1.204 RESID 52 (V): CA 66.530 66.530 65.599 0.931 RESID 52 (V): CB 31.615 31.615 31.348 0.267 RESID 52 (V): H 7.864 7.864 7.449 0.415 RESID 53 (F): N 122.104 122.104 121.983 0.121 RESID 53 (F): HA 3.776 3.776 4.250 -0.474 RESID 53 (F): C 176.497 176.497 176.914 -0.417 RESID 53 (F): CA 61.517 61.517 61.282 0.235 RESID 53 (F): CB 39.103 39.103 39.284 -0.181 RESID 53 (F): H 8.291 8.291 8.596 -0.305 RESID 54 (E): N 118.755 118.755 119.257 -0.502 RESID 54 (E): HA 3.690 3.690 3.823 -0.133 RESID 54 (E): C 179.450 179.450 179.140 0.310 RESID 54 (E): CA 59.846 59.846 59.441 0.405 RESID 54 (E): CB 28.961 28.961 29.317 -0.356 RESID 54 (E): H 8.613 8.613 8.478 0.135 RESID 55 (R): N 119.023 119.023 118.400 0.623 RESID 55 (R): HA 4.007 4.007 4.043 -0.036 RESID 55 (R): C 178.908 178.908 178.817 0.091 RESID 55 (R): CA 59.150 59.150 58.373 0.777 RESID 55 (R): CB 29.846 29.846 29.460 0.386 RESID 55 (R): H 8.006 8.006 8.204 -0.198 RESID 56 (H): N 119.517 119.517 119.488 0.029 RESID 56 (H): HA 4.112 4.112 4.340 -0.228 RESID 56 (H): C 178.078 178.078 178.009 0.069 RESID 56 (H): CA 60.357 60.357 59.253 1.104 RESID 56 (H): CB 26.817 26.817 29.315 -2.498 RESID 56 (H): H 7.921 7.921 7.602 0.319 RESID 57 (V): N 121.280 121.280 120.761 0.519 RESID 57 (V): HA 3.444 3.444 3.645 -0.201 RESID 57 (V): C 177.845 177.845 178.162 -0.317 RESID 57 (V): CA 67.388 67.388 65.886 1.502 RESID 57 (V): CB 31.749 31.749 31.128 0.621 RESID 57 (V): H 8.131 8.131 7.557 0.574 RESID 58 (Q): N 115.274 115.274 117.237 -1.963 RESID 58 (Q): HA 3.998 3.998 4.372 -0.374 RESID 58 (Q): C 178.690 178.690 178.387 0.303 RESID 58 (Q): CA 57.951 57.951 58.378 -0.427 RESID 58 (Q): CB 28.260 28.260 28.345 -0.084 RESID 58 (Q): H 7.745 7.745 7.938 -0.193 RESID 59 (T): N 112.271 112.271 112.279 -0.008 RESID 59 (T): HA 4.078 4.078 4.112 -0.034 RESID 59 (T): C 176.280 176.280 176.711 -0.431 RESID 59 (T): CA 65.185 65.185 65.834 -0.649 RESID 59 (T): CB 69.186 69.186 68.769 0.417 RESID 59 (T): H 7.658 7.658 8.022 -0.364 RESID 60 (H): N 117.387 117.387 120.821 -3.434 RESID 60 (H): HA 4.362 4.362 4.195 0.167 RESID 60 (H): C 175.307 175.307 176.558 -1.251 RESID 60 (H): CA 57.055 57.055 58.183 -1.128 RESID 60 (H): CB 28.186 28.186 29.411 -1.225 RESID 60 (H): H 7.226 7.226 7.824 -0.598 RESID 61 (F): N 118.105 118.105 117.823 0.282 RESID 61 (F): HA 4.647 4.647 4.397 0.250 RESID 61 (F): C 175.798 175.798 177.070 -1.272 RESID 61 (F): CA 57.751 57.751 60.359 -2.608 RESID 61 (F): CB 39.569 39.569 38.690 0.879 RESID 61 (F): H 7.601 7.601 7.313 0.288 RESID 62 (D): N 120.979 120.979 119.858 1.121 RESID 62 (D): HA 4.577 4.577 4.437 0.140 RESID 62 (D): C 176.531 176.531 177.183 -0.652 RESID 62 (D): CA 54.888 54.888 56.781 -1.893 RESID 62 (D): CB 41.210 41.210 41.616 -0.406 RESID 62 (D): H 8.021 8.021 8.138 -0.117 RESID 63 (Q): N 120.043 120.043 117.792 2.251 RESID 63 (Q): HA 4.271 4.271 3.953 0.318 RESID 63 (Q): C 175.955 175.955 175.617 0.338 RESID 63 (Q): CA 56.147 56.147 57.259 -1.112 RESID 63 (Q): CB 29.184 29.184 27.329 1.855 RESID 63 (Q): H 8.274 8.274 8.354 -0.080 RESID 64 (N): N 119.150 119.150 113.076 6.074 RESID 64 (N): HA 4.668 4.668 4.421 0.247 RESID 64 (N): C 175.159 175.159 175.436 -0.277 RESID 64 (N): CA 53.645 53.645 54.978 -1.333 RESID 64 (N): CB 38.855 38.855 37.931 0.924 RESID 64 (N): H 8.406 8.406 8.896 -0.490 RESID 65 (V): N 119.684 119.684 110.961 8.723 RESID 65 (V): HA 4.039 4.039 4.120 -0.081 RESID 65 (V): C 175.835 175.835 176.118 -0.283 RESID 65 (V): CA 62.523 62.523 63.793 -1.270 RESID 65 (V): CB 32.584 32.584 32.040 0.544 RESID 65 (V): H 7.904 7.904 7.798 0.106 RESID 66 (L): N 124.819 124.819 122.267 2.552 RESID 66 (L): HA 4.267 4.267 4.581 -0.314 RESID 66 (L): C 176.316 176.316 175.758 0.558 RESID 66 (L): CA 54.899 54.899 54.381 0.518 RESID 66 (L): CB 42.404 42.404 40.047 2.357 RESID 66 (L): H 8.115 8.115 7.352 0.763 RESID 67 (N): N 119.012 119.012 122.950 -3.938 RESID 67 (N): HA 4.635 4.635 4.788 -0.153 RESID 67 (N): C 174.316 174.316 174.615 -0.299 RESID 67 (N): CA 52.964 52.964 53.768 -0.804 RESID 67 (N): CB 39.576 39.576 40.510 -0.934 RESID 67 (N): H 8.057 8.057 8.483 -0.426 RESID 68 (F): N 121.187 121.187 122.738 -1.551 RESID 68 (F): HA 4.654 4.654 4.771 -0.117 RESID 68 (F): C 174.610 174.610 174.353 0.257 RESID 68 (F): CA 57.397 57.397 57.267 0.130 RESID 68 (F): CB 39.724 39.724 39.513 0.211 RESID 68 (F): H 8.208 8.208 8.144 0.064 N HA C CA CB H RESID 3 (H): -5.163 -0.016 -0.109 0.153 -1.159 -0.943 RESID 4 (M): 4.534 0.276 0.707 0.639 1.557 0.493 RESID 5 (D): 4.188 0.022 1.275 0.461 1.897 0.028 RESID 6 (V): -0.066 -0.129 1.280 0.860 -0.032 0.306 RESID 7 (H): 3.489 -0.162 -0.503 -0.084 0.310 0.584 RESID 8 (K): 1.973 -0.191 -0.304 0.477 1.050 0.401 RESID 9 (K): 2.713 -0.155 0.164 -0.265 -0.030 -0.011 RESID 10 (C): 4.467 -0.031 ----- -0.001 3.538 0.055 RESID 11 (P): ----- 0.199 1.154 -0.746 0.625 ----- RESID 12 (L): 3.607 -0.054 -1.720 -0.664 2.135 1.553 RESID 13 (C): 7.042 0.221 -1.584 0.427 1.615 0.251 RESID 14 (E): -1.950 0.081 -0.280 -0.183 1.535 -0.102 RESID 15 (L): 2.730 -0.291 -1.110 1.690 0.310 1.349 RESID 16 (M): -3.641 0.333 0.388 -1.218 0.642 -0.254 RESID 17 (F): -4.440 -0.279 ----- -0.075 1.076 0.123 RESID 18 (P): ----- -0.677 ----- 1.144 -0.741 ----- RESID 19 (P): ----- -0.185 1.074 0.212 1.570 ----- RESID 20 (N): -2.946 -0.084 -0.151 -0.044 -2.260 -0.042 RESID 21 (Y): 0.553 -0.512 0.207 1.659 0.100 -0.138 RESID 22 (D): 3.613 -0.290 -0.142 2.474 -1.192 -0.623 RESID 23 (Q): 2.656 -0.135 0.300 0.012 -0.726 0.061 RESID 24 (S): 2.500 0.008 0.996 1.115 -0.824 0.008 RESID 25 (K): 1.066 0.021 0.891 -0.062 -0.146 0.045 RESID 26 (F): 2.427 0.071 -0.243 0.810 0.450 -0.309 RESID 27 (E): 0.866 0.030 -0.376 0.231 -0.080 0.763 RESID 28 (E): 1.143 -0.133 1.124 0.801 0.405 -0.070 RESID 29 (H): -0.575 -0.351 1.455 1.468 -3.498 0.208 RESID 30 (V): 2.190 -0.223 0.856 1.314 0.022 0.297 RESID 31 (E): 1.137 0.308 1.506 1.030 0.024 -0.242 RESID 32 (S): 2.077 -0.069 -0.380 1.166 -1.003 0.138 RESID 33 (H): -0.472 -0.027 -0.735 -1.354 -1.130 -0.354 RESID 34 (W): 0.458 -0.519 -0.967 1.437 0.232 0.234 RESID 35 (K): -1.384 0.078 -0.333 1.110 1.612 -0.158 RESID 36 (V): -3.026 0.262 0.199 -0.181 1.190 -0.091 RESID 37 (C): 0.911 -0.251 ----- 1.338 2.525 -0.107 RESID 38 (P): ----- 0.150 -0.141 -1.474 0.331 ----- RESID 39 (M): 4.235 -0.073 -0.437 -1.033 -1.058 1.151 RESID 40 (C): 0.597 0.374 -0.398 0.114 3.092 0.198 RESID 41 (S): -1.206 -0.007 -0.265 0.717 1.238 -0.558 RESID 42 (E): 4.419 -0.636 -0.802 3.340 -2.296 0.292 RESID 43 (Q): -0.612 0.220 0.021 -0.695 0.670 -0.687 RESID 44 (F): -1.170 -0.049 ----- -0.640 0.482 0.186 RESID 45 (P): ----- -0.389 ----- -0.320 0.208 ----- RESID 46 (P): ----- -0.534 -0.317 -0.447 -0.021 ----- RESID 47 (D): -1.242 -0.081 -0.161 -1.752 -1.145 -0.269 RESID 48 (Y): 0.517 -0.095 0.796 -0.313 0.175 0.116 RESID 49 (D): -0.223 -0.336 -0.268 0.960 -1.119 -0.360 RESID 50 (Q): 4.269 -0.111 -0.528 -0.787 -0.545 0.019 RESID 51 (Q): -0.317 -0.022 0.399 0.172 -0.493 -0.150 RESID 52 (V): 2.286 -0.121 1.204 0.931 0.267 0.415 RESID 53 (F): 0.121 -0.474 -0.417 0.235 -0.181 -0.305 RESID 54 (E): -0.502 -0.133 0.310 0.405 -0.356 0.135 RESID 55 (R): 0.623 -0.036 0.091 0.777 0.386 -0.198 RESID 56 (H): 0.029 -0.228 0.069 1.104 -2.498 0.319 RESID 57 (V): 0.519 -0.201 -0.317 1.502 0.621 0.574 RESID 58 (Q): -1.963 -0.374 0.303 -0.427 -0.084 -0.193 RESID 59 (T): -0.008 -0.034 -0.431 -0.649 0.417 -0.364 RESID 60 (H): -3.434 0.167 -1.251 -1.128 -1.225 -0.598 RESID 61 (F): 0.282 0.250 -1.272 -2.608 0.879 0.288 RESID 62 (D): 1.121 0.140 -0.652 -1.893 -0.406 -0.117 RESID 63 (Q): 2.251 0.318 0.338 -1.112 1.855 -0.080 RESID 64 (N): 6.074 0.247 -0.277 -1.333 0.924 -0.490 RESID 65 (V): 8.723 -0.081 -0.283 -1.270 0.544 0.106 RESID 66 (L): 2.552 -0.314 0.558 0.518 2.357 0.763 RESID 67 (N): -3.938 -0.153 -0.299 -0.804 -0.934 -0.426 RESID 68 (F): -1.551 -0.117 0.257 0.130 0.211 0.064 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 60 Average Difference: -0.919 +/- 2.788 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 67 Average Difference: 0.086 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.736 ppm Count: 61 Average Difference: -0.018 +/- 0.742 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 67 Average Difference: -0.141 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 67 Average Difference: -0.212 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 60 Average Difference: -0.055 +/- 0.458 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.562 -0.131 RESID 2 (P): C 176.542 176.542 176.252 0.290 RESID 2 (P): CA 62.968 62.968 63.184 -0.216 RESID 2 (P): CB 32.299 32.299 31.399 0.900 RESID 3 (H): N 119.528 119.528 125.615 -6.087 RESID 3 (H): HA 4.643 4.643 4.362 0.281 RESID 3 (H): C 174.598 174.598 175.361 -0.763 RESID 3 (H): CA 55.726 55.726 56.699 -0.973 RESID 3 (H): CB 29.495 29.495 30.141 -0.646 RESID 3 (H): H 8.651 8.651 8.368 0.283 RESID 4 (M): N 122.541 122.541 119.956 2.585 RESID 4 (M): HA 4.474 4.474 4.324 0.150 RESID 4 (M): C 175.419 175.419 174.405 1.014 RESID 4 (M): CA 55.207 55.207 54.999 0.207 RESID 4 (M): CB 33.158 33.158 32.163 0.995 RESID 4 (M): H 8.403 8.403 8.058 0.345 RESID 5 (D): N 122.333 122.333 122.493 -0.160 RESID 5 (D): HA 4.625 4.625 4.737 -0.112 RESID 5 (D): C 175.734 175.734 175.228 0.506 RESID 5 (D): CA 54.259 54.259 53.973 0.286 RESID 5 (D): CB 41.323 41.323 41.724 -0.401 RESID 5 (D): H 8.513 8.513 8.536 -0.023 RESID 6 (V): N 118.762 118.762 125.850 -7.088 RESID 6 (V): HA 4.145 4.145 4.703 -0.558 RESID 6 (V): C 175.686 175.686 175.449 0.237 RESID 6 (V): CA 61.855 61.855 60.846 1.009 RESID 6 (V): CB 32.997 32.997 31.127 1.870 RESID 6 (V): H 8.011 8.011 8.612 -0.601 RESID 7 (H): N 121.430 121.430 120.099 1.331 RESID 7 (H): HA 4.499 4.499 4.584 -0.085 RESID 7 (H): C 174.456 174.456 174.926 -0.470 RESID 7 (H): CA 56.097 56.097 56.285 -0.188 RESID 7 (H): CB 30.624 30.624 30.490 0.134 RESID 7 (H): H 8.323 8.323 7.841 0.482 RESID 8 (K): N 122.591 122.591 122.490 0.101 RESID 8 (K): HA 4.321 4.321 4.237 0.084 RESID 8 (K): C 174.443 174.443 174.802 -0.359 RESID 8 (K): CA 55.896 55.896 54.702 1.194 RESID 8 (K): CB 33.984 33.984 31.413 2.571 RESID 8 (K): H 8.515 8.515 7.512 1.003 RESID 9 (K): N 124.787 124.787 123.140 1.647 RESID 9 (K): HA 5.178 5.178 5.122 0.056 RESID 9 (K): C 176.374 176.374 176.644 -0.270 RESID 9 (K): CA 54.570 54.570 54.614 -0.044 RESID 9 (K): CB 35.487 35.487 33.815 1.672 RESID 9 (K): H 8.383 8.383 7.955 0.428 RESID 10 (C): N 129.698 129.698 125.466 4.232 RESID 10 (C): HA 4.816 4.816 4.859 -0.043 RESID 10 (C): CA 57.960 57.960 57.411 0.549 RESID 10 (C): CB 30.731 30.731 26.879 3.852 RESID 10 (C): H 8.999 8.999 8.838 0.161 RESID 11 (P): HA 4.582 4.582 4.368 0.214 RESID 11 (P): C 177.219 177.219 176.378 0.841 RESID 11 (P): CA 64.201 64.201 65.377 -1.177 RESID 11 (P): CB 32.321 32.321 31.519 0.802 RESID 12 (L): N 121.846 121.846 117.678 4.168 RESID 12 (L): HA 4.406 4.406 4.302 0.104 RESID 12 (L): C 176.492 176.492 178.424 -1.932 RESID 12 (L): CA 55.144 55.144 57.216 -2.072 RESID 12 (L): CB 43.242 43.242 41.571 1.671 RESID 12 (L): H 9.347 9.347 7.876 1.471 RESID 13 (C): N 119.509 119.509 113.016 6.493 RESID 13 (C): HA 4.941 4.941 4.677 0.264 RESID 13 (C): C 173.792 173.792 175.366 -1.574 RESID 13 (C): CA 58.541 58.541 58.464 0.077 RESID 13 (C): CB 30.889 30.889 30.136 0.753 RESID 13 (C): H 7.879 7.879 7.766 0.113 RESID 14 (E): N 114.443 114.443 117.733 -3.290 RESID 14 (E): HA 4.164 4.164 4.033 0.131 RESID 14 (E): C 175.831 175.831 175.013 0.818 RESID 14 (E): CA 57.399 57.399 57.088 0.311 RESID 14 (E): CB 28.737 28.737 26.824 1.913 RESID 14 (E): H 8.112 8.112 8.629 -0.517 RESID 15 (L): N 124.338 124.338 121.168 3.170 RESID 15 (L): HA 3.868 3.868 4.331 -0.463 RESID 15 (L): C 174.900 174.900 175.512 -0.612 RESID 15 (L): CA 57.105 57.105 55.127 1.978 RESID 15 (L): CB 43.170 43.170 43.097 0.073 RESID 15 (L): H 8.403 8.403 7.552 0.851 RESID 16 (M): N 121.138 121.138 119.982 1.156 RESID 16 (M): HA 4.964 4.964 5.293 -0.329 RESID 16 (M): C 175.457 175.457 174.946 0.511 RESID 16 (M): CA 53.699 53.699 54.228 -0.529 RESID 16 (M): CB 34.779 34.779 35.567 -0.788 RESID 16 (M): H 7.738 7.738 7.918 -0.180 RESID 17 (F): N 122.417 122.417 120.253 2.164 RESID 17 (F): HA 4.534 4.534 5.082 -0.548 RESID 17 (F): CA 55.570 55.570 55.402 0.168 RESID 17 (F): CB 39.801 39.801 40.499 -0.698 RESID 17 (F): H 8.868 8.868 9.111 -0.243 RESID 18 (P): HA 4.557 4.557 5.273 -0.716 RESID 18 (P): CA 61.596 61.596 60.533 1.062 RESID 18 (P): CB 31.065 31.065 31.669 -0.604 RESID 19 (P): HA 4.221 4.221 4.557 -0.336 RESID 19 (P): C 176.899 176.899 175.687 1.212 RESID 19 (P): CA 64.173 64.173 63.941 0.232 RESID 19 (P): CB 31.830 31.830 30.622 1.208 RESID 20 (N): N 113.731 113.731 117.332 -3.601 RESID 20 (N): HA 4.561 4.561 4.759 -0.198 RESID 20 (N): C 174.737 174.737 174.793 -0.056 RESID 20 (N): CA 52.884 52.884 52.949 -0.065 RESID 20 (N): CB 37.271 37.271 39.847 -2.576 RESID 20 (N): H 8.330 8.330 8.227 0.103 RESID 21 (Y): N 121.548 121.548 121.027 0.521 RESID 21 (Y): HA 4.204 4.204 4.657 -0.453 RESID 21 (Y): C 174.916 174.916 174.762 0.154 RESID 21 (Y): CA 58.941 58.941 57.142 1.799 RESID 21 (Y): CB 39.454 39.454 39.341 0.113 RESID 21 (Y): H 7.666 7.666 7.915 -0.249 RESID 22 (D): N 126.191 126.191 121.960 4.231 RESID 22 (D): HA 4.264 4.264 4.575 -0.311 RESID 22 (D): C 176.536 176.536 176.615 -0.079 RESID 22 (D): CA 54.927 54.927 52.832 2.095 RESID 22 (D): CB 42.327 42.327 42.790 -0.463 RESID 22 (D): H 7.832 7.832 8.460 -0.628 RESID 23 (Q): N 127.794 127.794 123.936 3.858 RESID 23 (Q): HA 3.990 3.990 4.092 -0.102 RESID 23 (Q): C 178.011 178.011 178.369 -0.358 RESID 23 (Q): CA 58.955 58.955 59.130 -0.175 RESID 23 (Q): CB 27.982 27.982 28.482 -0.499 RESID 23 (Q): H 8.891 8.891 8.839 0.052 RESID 24 (S): N 115.542 115.542 114.101 1.441 RESID 24 (S): HA 4.298 4.298 4.296 0.002 RESID 24 (S): C 177.419 177.419 176.399 1.020 RESID 24 (S): CA 61.975 61.975 60.890 1.085 RESID 24 (S): CB 61.975 61.975 62.791 -0.816 RESID 24 (S): H 8.479 8.479 8.712 -0.233 RESID 25 (K): N 123.099 123.099 122.264 0.835 RESID 25 (K): HA 4.179 4.179 4.379 -0.200 RESID 25 (K): C 180.064 180.064 179.324 0.740 RESID 25 (K): CA 58.305 58.305 58.712 -0.407 RESID 25 (K): CB 31.671 31.671 31.987 -0.316 RESID 25 (K): H 7.734 7.734 7.616 0.118 RESID 26 (F): N 123.746 123.746 121.958 1.788 RESID 26 (F): HA 3.850 3.850 3.703 0.147 RESID 26 (F): C 176.469 176.469 176.658 -0.189 RESID 26 (F): CA 61.759 61.759 60.584 1.175 RESID 26 (F): CB 39.163 39.163 38.851 0.312 RESID 26 (F): H 8.414 8.414 8.470 -0.056 RESID 27 (E): N 118.957 118.957 118.157 0.800 RESID 27 (E): HA 3.741 3.741 3.584 0.157 RESID 27 (E): C 178.777 178.777 178.897 -0.120 RESID 27 (E): CA 59.617 59.617 59.520 0.097 RESID 27 (E): CB 28.682 28.682 29.039 -0.357 RESID 27 (E): H 8.497 8.497 7.963 0.534 RESID 28 (E): N 118.812 118.812 117.378 1.434 RESID 28 (E): HA 3.921 3.921 3.952 -0.031 RESID 28 (E): C 179.241 179.241 178.401 0.840 RESID 28 (E): CA 59.245 59.245 58.815 0.430 RESID 28 (E): CB 29.759 29.759 29.239 0.520 RESID 28 (E): H 7.967 7.967 8.405 -0.438 RESID 29 (H): N 118.117 118.117 119.699 -1.582 RESID 29 (H): HA 4.143 4.143 4.400 -0.257 RESID 29 (H): C 178.484 178.484 176.919 1.565 RESID 29 (H): CA 60.355 60.355 58.849 1.506 RESID 29 (H): CB 27.061 27.061 30.051 -2.990 RESID 29 (H): H 7.791 7.791 7.255 0.536 RESID 30 (V): N 122.416 122.416 120.355 2.061 RESID 30 (V): HA 3.408 3.408 3.429 -0.021 RESID 30 (V): C 178.303 178.303 177.564 0.739 RESID 30 (V): CA 67.875 67.875 66.127 1.748 RESID 30 (V): CB 31.767 31.767 31.478 0.289 RESID 30 (V): H 8.202 8.202 7.960 0.242 RESID 31 (E): N 115.746 115.746 115.634 0.112 RESID 31 (E): HA 3.725 3.725 2.936 0.789 RESID 31 (E): C 178.071 178.071 176.703 1.368 RESID 31 (E): CA 58.027 58.027 57.609 0.418 RESID 31 (E): CB 28.771 28.771 29.063 -0.292 RESID 31 (E): H 7.969 7.969 7.835 0.134 RESID 32 (S): N 115.845 115.845 112.515 3.330 RESID 32 (S): HA 4.223 4.223 4.136 0.087 RESID 32 (S): C 174.855 174.855 175.512 -0.657 RESID 32 (S): CA 60.645 60.645 60.333 0.312 RESID 32 (S): CB 62.815 62.815 63.225 -0.410 RESID 32 (S): H 7.584 7.584 7.294 0.290 RESID 33 (H): N 118.635 118.635 117.748 0.887 RESID 33 (H): HA 4.449 4.449 4.420 0.029 RESID 33 (H): C 175.524 175.524 176.262 -0.738 RESID 33 (H): CA 57.026 57.026 57.941 -0.915 RESID 33 (H): CB 29.303 29.303 30.267 -0.964 RESID 33 (H): H 7.286 7.286 7.440 -0.154 RESID 34 (W): N 121.219 121.219 120.097 1.122 RESID 34 (W): HA 4.336 4.336 4.969 -0.633 RESID 34 (W): C 175.644 175.644 176.892 -1.248 RESID 34 (W): CA 58.324 58.324 55.750 2.574 RESID 34 (W): CB 29.262 29.262 28.280 0.982 RESID 34 (W): H 7.949 7.949 7.457 0.492 RESID 35 (K): N 122.872 122.872 124.080 -1.208 RESID 35 (K): HA 4.340 4.340 4.260 0.080 RESID 35 (K): C 175.286 175.286 176.075 -0.789 RESID 35 (K): CA 55.606 55.606 55.164 0.442 RESID 35 (K): CB 33.385 33.385 31.605 1.780 RESID 35 (K): H 8.581 8.581 9.023 -0.442 RESID 36 (V): N 122.386 122.386 124.967 -2.581 RESID 36 (V): HA 4.931 4.931 4.623 0.308 RESID 36 (V): C 176.320 176.320 175.938 0.382 RESID 36 (V): CA 60.355 60.355 60.140 0.215 RESID 36 (V): CB 34.607 34.607 33.574 1.033 RESID 36 (V): H 8.313 8.313 8.372 -0.059 RESID 37 (C): N 130.378 130.378 128.816 1.562 RESID 37 (C): HA 4.904 4.904 5.269 -0.365 RESID 37 (C): CA 57.460 57.460 56.649 0.811 RESID 37 (C): CB 30.638 30.638 28.163 2.475 RESID 37 (C): H 9.165 9.165 9.109 0.056 RESID 38 (P): HA 4.583 4.583 4.446 0.137 RESID 38 (P): C 176.933 176.933 177.022 -0.089 RESID 38 (P): CA 64.220 64.220 65.687 -1.467 RESID 38 (P): CB 32.315 32.315 31.980 0.335 RESID 39 (M): N 119.180 119.180 115.505 3.675 RESID 39 (M): HA 4.534 4.534 4.583 -0.049 RESID 39 (M): C 176.454 176.454 177.158 -0.704 RESID 39 (M): CA 55.971 55.971 57.057 -1.086 RESID 39 (M): CB 32.539 32.539 33.976 -1.437 RESID 39 (M): H 9.054 9.054 8.049 1.005 RESID 40 (C): N 118.414 118.414 117.724 0.690 RESID 40 (C): HA 5.023 5.023 4.817 0.206 RESID 40 (C): C 175.288 175.288 175.593 -0.305 RESID 40 (C): CA 58.570 58.570 58.174 0.396 RESID 40 (C): CB 31.701 31.701 28.295 3.406 RESID 40 (C): H 8.096 8.096 7.978 0.118 RESID 41 (S): N 113.638 113.638 115.500 -1.862 RESID 41 (S): HA 4.291 4.291 4.328 -0.037 RESID 41 (S): C 173.193 173.193 173.043 0.150 RESID 41 (S): CA 60.401 60.401 59.956 0.445 RESID 41 (S): CB 62.177 62.177 62.543 -0.366 RESID 41 (S): H 7.916 7.916 8.436 -0.520 RESID 42 (E): N 124.849 124.849 120.786 4.063 RESID 42 (E): HA 3.919 3.919 4.296 -0.377 RESID 42 (E): C 174.373 174.373 175.172 -0.799 RESID 42 (E): CA 58.350 58.350 55.128 3.222 RESID 42 (E): CB 29.652 29.652 30.208 -0.556 RESID 42 (E): H 8.483 8.483 8.239 0.244 RESID 43 (Q): N 122.061 122.061 123.391 -1.330 RESID 43 (Q): HA 5.042 5.042 4.676 0.366 RESID 43 (Q): C 175.251 175.251 174.999 0.252 RESID 43 (Q): CA 54.394 54.394 54.931 -0.537 RESID 43 (Q): CB 31.222 31.222 30.453 0.769 RESID 43 (Q): H 8.047 8.047 8.587 -0.540 RESID 44 (F): N 122.827 122.827 123.522 -0.695 RESID 44 (F): HA 4.678 4.678 4.638 0.040 RESID 44 (F): CA 54.994 54.994 55.182 -0.188 RESID 44 (F): CB 39.908 39.908 40.311 -0.403 RESID 44 (F): H 9.312 9.312 8.845 0.467 RESID 45 (P): HA 3.531 3.531 4.329 -0.798 RESID 45 (P): CA 61.211 61.211 61.877 -0.666 RESID 45 (P): CB 30.889 30.889 31.178 -0.289 RESID 46 (P): HA 4.164 4.164 4.484 -0.320 RESID 46 (P): C 176.621 176.621 176.753 -0.132 RESID 46 (P): CA 64.451 64.451 65.514 -1.063 RESID 46 (P): CB 31.890 31.890 31.972 -0.082 RESID 47 (D): N 113.411 113.411 114.688 -1.277 RESID 47 (D): HA 4.476 4.476 4.466 0.010 RESID 47 (D): C 175.831 175.831 175.827 0.004 RESID 47 (D): CA 52.883 52.883 54.165 -1.282 RESID 47 (D): CB 39.551 39.551 39.888 -0.337 RESID 47 (D): H 8.028 8.028 8.342 -0.314 RESID 48 (Y): N 122.527 122.527 122.080 0.447 RESID 48 (Y): HA 4.203 4.203 4.376 -0.173 RESID 48 (Y): C 175.189 175.189 174.607 0.582 RESID 48 (Y): CA 58.809 58.809 58.433 0.376 RESID 48 (Y): CB 39.307 39.307 38.928 0.379 RESID 48 (Y): H 7.812 7.812 7.867 -0.055 RESID 49 (D): N 125.426 125.426 126.719 -1.293 RESID 49 (D): HA 4.309 4.309 4.526 -0.217 RESID 49 (D): C 176.996 176.996 177.149 -0.153 RESID 49 (D): CA 54.877 54.877 55.051 -0.174 RESID 49 (D): CB 42.305 42.305 43.097 -0.792 RESID 49 (D): H 8.012 8.012 8.644 -0.632 RESID 50 (Q): N 126.958 126.958 123.932 3.026 RESID 50 (Q): HA 3.989 3.989 4.224 -0.235 RESID 50 (Q): C 177.779 177.779 178.522 -0.743 RESID 50 (Q): CA 58.918 58.918 59.282 -0.364 RESID 50 (Q): CB 28.258 28.258 28.836 -0.578 RESID 50 (Q): H 8.873 8.873 8.733 0.140 RESID 51 (Q): N 117.767 117.767 119.176 -1.409 RESID 51 (Q): HA 4.153 4.153 4.096 0.057 RESID 51 (Q): C 179.003 179.003 178.463 0.540 RESID 51 (Q): CA 59.130 59.130 59.249 -0.119 RESID 51 (Q): CB 28.370 28.370 28.606 -0.236 RESID 51 (Q): H 8.425 8.425 9.066 -0.641 RESID 52 (V): N 122.144 122.144 119.509 2.635 RESID 52 (V): HA 3.563 3.563 3.725 -0.162 RESID 52 (V): C 179.252 179.252 177.915 1.337 RESID 52 (V): CA 66.530 66.530 66.140 0.390 RESID 52 (V): CB 31.615 31.615 31.428 0.187 RESID 52 (V): H 7.864 7.864 7.437 0.427 RESID 53 (F): N 122.104 122.104 121.171 0.933 RESID 53 (F): HA 3.776 3.776 4.140 -0.364 RESID 53 (F): C 176.497 176.497 176.987 -0.490 RESID 53 (F): CA 61.517 61.517 61.053 0.464 RESID 53 (F): CB 39.103 39.103 39.603 -0.500 RESID 53 (F): H 8.291 8.291 8.569 -0.278 RESID 54 (E): N 118.755 118.755 119.113 -0.358 RESID 54 (E): HA 3.690 3.690 3.953 -0.263 RESID 54 (E): C 179.450 179.450 179.395 0.055 RESID 54 (E): CA 59.846 59.846 59.503 0.343 RESID 54 (E): CB 28.961 28.961 29.021 -0.060 RESID 54 (E): H 8.613 8.613 8.845 -0.232 RESID 55 (R): N 119.023 119.023 118.528 0.495 RESID 55 (R): HA 4.007 4.007 4.159 -0.152 RESID 55 (R): C 178.908 178.908 178.951 -0.043 RESID 55 (R): CA 59.150 59.150 58.076 1.074 RESID 55 (R): CB 29.846 29.846 29.673 0.173 RESID 55 (R): H 8.006 8.006 7.991 0.015 RESID 56 (H): N 119.517 119.517 120.621 -1.104 RESID 56 (H): HA 4.112 4.112 4.389 -0.277 RESID 56 (H): C 178.078 178.078 177.360 0.718 RESID 56 (H): CA 60.357 60.357 59.453 0.904 RESID 56 (H): CB 26.817 26.817 29.465 -2.648 RESID 56 (H): H 7.921 7.921 7.511 0.410 RESID 57 (V): N 121.280 121.280 119.517 1.763 RESID 57 (V): HA 3.444 3.444 3.999 -0.555 RESID 57 (V): C 177.845 177.845 178.440 -0.595 RESID 57 (V): CA 67.388 67.388 65.917 1.471 RESID 57 (V): CB 31.749 31.749 31.428 0.321 RESID 57 (V): H 8.131 8.131 7.764 0.367 RESID 58 (Q): N 115.274 115.274 116.343 -1.069 RESID 58 (Q): HA 3.998 3.998 4.397 -0.399 RESID 58 (Q): C 178.690 178.690 177.973 0.717 RESID 58 (Q): CA 57.951 57.951 57.738 0.213 RESID 58 (Q): CB 28.260 28.260 28.340 -0.080 RESID 58 (Q): H 7.745 7.745 7.934 -0.189 RESID 59 (T): N 112.271 112.271 112.423 -0.152 RESID 59 (T): HA 4.078 4.078 4.224 -0.146 RESID 59 (T): C 176.280 176.280 176.404 -0.124 RESID 59 (T): CA 65.185 65.185 65.649 -0.464 RESID 59 (T): CB 69.186 69.186 68.758 0.428 RESID 59 (T): H 7.658 7.658 7.650 0.008 RESID 60 (H): N 117.387 117.387 121.018 -3.631 RESID 60 (H): HA 4.362 4.362 4.199 0.163 RESID 60 (H): C 175.307 175.307 176.433 -1.126 RESID 60 (H): CA 57.055 57.055 58.550 -1.495 RESID 60 (H): CB 28.186 28.186 29.421 -1.235 RESID 60 (H): H 7.226 7.226 7.660 -0.434 RESID 61 (F): N 118.105 118.105 114.890 3.215 RESID 61 (F): HA 4.647 4.647 4.448 0.199 RESID 61 (F): C 175.798 175.798 176.454 -0.656 RESID 61 (F): CA 57.751 57.751 60.385 -2.634 RESID 61 (F): CB 39.569 39.569 39.173 0.396 RESID 61 (F): H 7.601 7.601 7.837 -0.236 RESID 62 (D): N 120.979 120.979 119.424 1.555 RESID 62 (D): HA 4.577 4.577 4.559 0.018 RESID 62 (D): C 176.531 176.531 178.129 -1.598 RESID 62 (D): CA 54.888 54.888 56.724 -1.836 RESID 62 (D): CB 41.210 41.210 40.995 0.215 RESID 62 (D): H 8.021 8.021 7.821 0.200 RESID 63 (Q): N 120.043 120.043 119.378 0.665 RESID 63 (Q): HA 4.271 4.271 4.213 0.058 RESID 63 (Q): C 175.955 175.955 176.914 -0.959 RESID 63 (Q): CA 56.147 56.147 57.784 -1.637 RESID 63 (Q): CB 29.184 29.184 27.889 1.295 RESID 63 (Q): H 8.274 8.274 8.017 0.257 RESID 64 (N): N 119.150 119.150 116.027 3.123 RESID 64 (N): HA 4.668 4.668 4.729 -0.061 RESID 64 (N): C 175.159 175.159 174.524 0.635 RESID 64 (N): CA 53.645 53.645 53.595 0.050 RESID 64 (N): CB 38.855 38.855 39.408 -0.553 RESID 64 (N): H 8.406 8.406 7.491 0.915 RESID 65 (V): N 119.684 119.684 117.971 1.713 RESID 65 (V): HA 4.039 4.039 3.740 0.299 RESID 65 (V): C 175.835 175.835 174.998 0.837 RESID 65 (V): CA 62.523 62.523 63.142 -0.619 RESID 65 (V): CB 32.584 32.584 29.443 3.141 RESID 65 (V): H 7.904 7.904 7.984 -0.080 RESID 66 (L): N 124.819 124.819 123.091 1.728 RESID 66 (L): HA 4.267 4.267 4.315 -0.048 RESID 66 (L): C 176.316 176.316 176.328 -0.012 RESID 66 (L): CA 54.899 54.899 55.230 -0.331 RESID 66 (L): CB 42.404 42.404 40.228 2.176 RESID 66 (L): H 8.115 8.115 8.249 -0.134 RESID 67 (N): N 119.012 119.012 123.334 -4.322 RESID 67 (N): HA 4.635 4.635 4.866 -0.231 RESID 67 (N): C 174.316 174.316 175.007 -0.691 RESID 67 (N): CA 52.964 52.964 53.630 -0.666 RESID 67 (N): CB 39.576 39.576 39.684 -0.108 RESID 67 (N): H 8.057 8.057 8.603 -0.546 RESID 68 (F): N 121.187 121.187 118.061 3.126 RESID 68 (F): HA 4.654 4.654 4.650 0.004 RESID 68 (F): C 174.610 174.610 174.227 0.383 RESID 68 (F): CA 57.397 57.397 58.435 -1.038 RESID 68 (F): CB 39.724 39.724 40.407 -0.683 RESID 68 (F): H 8.208 8.208 8.142 0.066 N HA C CA CB H RESID 3 (H): -6.087 0.281 -0.763 -0.973 -0.646 0.283 RESID 4 (M): 2.585 0.150 1.014 0.207 0.995 0.345 RESID 5 (D): -0.160 -0.112 0.506 0.286 -0.401 -0.023 RESID 6 (V): -7.088 -0.558 0.237 1.009 1.870 -0.601 RESID 7 (H): 1.331 -0.085 -0.470 -0.188 0.134 0.482 RESID 8 (K): 0.101 0.084 -0.359 1.194 2.571 1.003 RESID 9 (K): 1.647 0.056 -0.270 -0.044 1.672 0.428 RESID 10 (C): 4.232 -0.043 ----- 0.549 3.852 0.161 RESID 11 (P): ----- 0.214 0.841 -1.177 0.802 ----- RESID 12 (L): 4.168 0.104 -1.932 -2.072 1.671 1.471 RESID 13 (C): 6.493 0.264 -1.574 0.077 0.753 0.113 RESID 14 (E): -3.290 0.131 0.818 0.311 1.913 -0.517 RESID 15 (L): 3.170 -0.463 -0.612 1.978 0.073 0.851 RESID 16 (M): 1.156 -0.329 0.511 -0.529 -0.788 -0.180 RESID 17 (F): 2.164 -0.548 ----- 0.168 -0.698 -0.243 RESID 18 (P): ----- -0.716 ----- 1.062 -0.604 ----- RESID 19 (P): ----- -0.336 1.212 0.232 1.208 ----- RESID 20 (N): -3.601 -0.198 -0.056 -0.065 -2.576 0.103 RESID 21 (Y): 0.521 -0.453 0.154 1.799 0.113 -0.249 RESID 22 (D): 4.231 -0.311 -0.079 2.095 -0.463 -0.628 RESID 23 (Q): 3.858 -0.102 -0.358 -0.175 -0.499 0.052 RESID 24 (S): 1.441 0.002 1.020 1.085 -0.816 -0.233 RESID 25 (K): 0.835 -0.200 0.740 -0.407 -0.316 0.118 RESID 26 (F): 1.788 0.147 -0.189 1.175 0.312 -0.056 RESID 27 (E): 0.800 0.157 -0.120 0.097 -0.357 0.534 RESID 28 (E): 1.434 -0.031 0.840 0.430 0.520 -0.438 RESID 29 (H): -1.582 -0.257 1.565 1.506 -2.990 0.536 RESID 30 (V): 2.061 -0.021 0.739 1.748 0.289 0.242 RESID 31 (E): 0.112 0.789 1.368 0.418 -0.292 0.134 RESID 32 (S): 3.330 0.087 -0.657 0.312 -0.410 0.290 RESID 33 (H): 0.887 0.029 -0.738 -0.915 -0.964 -0.154 RESID 34 (W): 1.122 -0.633 -1.248 2.574 0.982 0.492 RESID 35 (K): -1.208 0.080 -0.789 0.442 1.780 -0.442 RESID 36 (V): -2.581 0.308 0.382 0.215 1.033 -0.059 RESID 37 (C): 1.562 -0.365 ----- 0.811 2.475 0.056 RESID 38 (P): ----- 0.137 -0.089 -1.467 0.335 ----- RESID 39 (M): 3.675 -0.049 -0.704 -1.086 -1.437 1.005 RESID 40 (C): 0.690 0.206 -0.305 0.396 3.406 0.118 RESID 41 (S): -1.862 -0.037 0.150 0.445 -0.366 -0.520 RESID 42 (E): 4.063 -0.377 -0.799 3.222 -0.556 0.244 RESID 43 (Q): -1.330 0.366 0.252 -0.537 0.769 -0.540 RESID 44 (F): -0.695 0.040 ----- -0.188 -0.403 0.467 RESID 45 (P): ----- -0.798 ----- -0.666 -0.289 ----- RESID 46 (P): ----- -0.320 -0.132 -1.063 -0.082 ----- RESID 47 (D): -1.277 0.010 0.004 -1.282 -0.337 -0.314 RESID 48 (Y): 0.447 -0.173 0.582 0.376 0.379 -0.055 RESID 49 (D): -1.293 -0.217 -0.153 -0.174 -0.792 -0.632 RESID 50 (Q): 3.026 -0.235 -0.743 -0.364 -0.578 0.140 RESID 51 (Q): -1.409 0.057 0.540 -0.119 -0.236 -0.641 RESID 52 (V): 2.635 -0.162 1.337 0.390 0.187 0.427 RESID 53 (F): 0.933 -0.364 -0.490 0.464 -0.500 -0.278 RESID 54 (E): -0.358 -0.263 0.055 0.343 -0.060 -0.232 RESID 55 (R): 0.495 -0.152 -0.043 1.074 0.173 0.015 RESID 56 (H): -1.104 -0.277 0.718 0.904 -2.648 0.410 RESID 57 (V): 1.763 -0.555 -0.595 1.471 0.321 0.367 RESID 58 (Q): -1.069 -0.399 0.717 0.213 -0.080 -0.189 RESID 59 (T): -0.152 -0.146 -0.124 -0.464 0.428 0.008 RESID 60 (H): -3.631 0.163 -1.126 -1.495 -1.235 -0.434 RESID 61 (F): 3.215 0.199 -0.656 -2.634 0.396 -0.236 RESID 62 (D): 1.555 0.018 -1.598 -1.836 0.215 0.200 RESID 63 (Q): 0.665 0.058 -0.959 -1.637 1.295 0.257 RESID 64 (N): 3.123 -0.061 0.635 0.050 -0.553 0.915 RESID 65 (V): 1.713 0.299 0.837 -0.619 3.141 -0.080 RESID 66 (L): 1.728 -0.048 -0.012 -0.331 2.176 -0.134 RESID 67 (N): -4.322 -0.231 -0.691 -0.666 -0.108 -0.546 RESID 68 (F): 3.126 0.004 0.383 -1.038 -0.683 0.066 DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 60 Average Difference: -0.663 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 67 Average Difference: 0.094 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.765 ppm Count: 61 Average Difference: 0.016 +/- 0.771 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 67 Average Difference: -0.100 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 67 Average Difference: -0.230 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 60 Average Difference: -0.061 +/- 0.450 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.498 -0.067 RESID 2 (P): C 176.542 176.542 176.049 0.493 RESID 2 (P): CA 62.968 62.968 63.163 -0.195 RESID 2 (P): CB 32.299 32.299 32.100 0.199 RESID 3 (H): N 119.528 119.528 119.223 0.305 RESID 3 (H): HA 4.643 4.643 4.675 -0.032 RESID 3 (H): C 174.598 174.598 174.231 0.367 RESID 3 (H): CA 55.726 55.726 56.149 -0.423 RESID 3 (H): CB 29.495 29.495 27.608 1.887 RESID 3 (H): H 8.651 8.651 8.484 0.167 RESID 4 (M): N 122.541 122.541 121.166 1.375 RESID 4 (M): HA 4.474 4.474 4.543 -0.069 RESID 4 (M): C 175.419 175.419 173.595 1.824 RESID 4 (M): CA 55.207 55.207 54.714 0.493 RESID 4 (M): CB 33.158 33.158 35.766 -2.608 RESID 4 (M): H 8.403 8.403 7.890 0.513 RESID 5 (D): N 122.333 122.333 121.914 0.419 RESID 5 (D): HA 4.625 4.625 4.624 0.001 RESID 5 (D): C 175.734 175.734 175.090 0.644 RESID 5 (D): CA 54.259 54.259 54.291 -0.032 RESID 5 (D): CB 41.323 41.323 41.962 -0.639 RESID 5 (D): H 8.513 8.513 8.480 0.033 RESID 6 (V): N 118.762 118.762 123.127 -4.365 RESID 6 (V): HA 4.145 4.145 4.259 -0.114 RESID 6 (V): C 175.686 175.686 175.429 0.257 RESID 6 (V): CA 61.855 61.855 61.007 0.848 RESID 6 (V): CB 32.997 32.997 30.436 2.562 RESID 6 (V): H 8.011 8.011 8.145 -0.134 RESID 7 (H): N 121.430 121.430 119.679 1.751 RESID 7 (H): HA 4.499 4.499 4.593 -0.094 RESID 7 (H): C 174.456 174.456 174.133 0.323 RESID 7 (H): CA 56.097 56.097 56.141 -0.044 RESID 7 (H): CB 30.624 30.624 30.126 0.498 RESID 7 (H): H 8.323 8.323 7.956 0.367 RESID 8 (K): N 122.591 122.591 120.508 2.083 RESID 8 (K): HA 4.321 4.321 4.415 -0.094 RESID 8 (K): C 174.443 174.443 174.594 -0.151 RESID 8 (K): CA 55.896 55.896 55.529 0.367 RESID 8 (K): CB 33.984 33.984 32.758 1.226 RESID 8 (K): H 8.515 8.515 8.009 0.506 RESID 9 (K): N 124.787 124.787 124.233 0.554 RESID 9 (K): HA 5.178 5.178 5.454 -0.276 RESID 9 (K): C 176.374 176.374 176.159 0.215 RESID 9 (K): CA 54.570 54.570 54.459 0.111 RESID 9 (K): CB 35.487 35.487 34.898 0.589 RESID 9 (K): H 8.383 8.383 8.251 0.132 RESID 10 (C): N 129.698 129.698 125.343 4.355 RESID 10 (C): HA 4.816 4.816 5.008 -0.192 RESID 10 (C): CA 57.960 57.960 57.053 0.907 RESID 10 (C): CB 30.731 30.731 27.027 3.704 RESID 10 (C): H 8.999 8.999 8.807 0.192 RESID 11 (P): HA 4.582 4.582 4.397 0.185 RESID 11 (P): C 177.219 177.219 176.377 0.842 RESID 11 (P): CA 64.201 64.201 65.295 -1.094 RESID 11 (P): CB 32.321 32.321 31.680 0.641 RESID 12 (L): N 121.846 121.846 118.152 3.694 RESID 12 (L): HA 4.406 4.406 4.419 -0.013 RESID 12 (L): C 176.492 176.492 178.176 -1.684 RESID 12 (L): CA 55.144 55.144 55.901 -0.757 RESID 12 (L): CB 43.242 43.242 40.964 2.278 RESID 12 (L): H 9.347 9.347 8.057 1.290 RESID 13 (C): N 119.509 119.509 112.175 7.334 RESID 13 (C): HA 4.941 4.941 4.683 0.258 RESID 13 (C): C 173.792 173.792 174.848 -1.056 RESID 13 (C): CA 58.541 58.541 57.908 0.633 RESID 13 (C): CB 30.889 30.889 30.388 0.501 RESID 13 (C): H 7.879 7.879 7.653 0.226 RESID 14 (E): N 114.443 114.443 118.792 -4.349 RESID 14 (E): HA 4.164 4.164 4.070 0.094 RESID 14 (E): C 175.831 175.831 174.534 1.297 RESID 14 (E): CA 57.399 57.399 57.048 0.351 RESID 14 (E): CB 28.737 28.737 27.556 1.181 RESID 14 (E): H 8.112 8.112 8.371 -0.259 RESID 15 (L): N 124.338 124.338 122.859 1.479 RESID 15 (L): HA 3.868 3.868 4.642 -0.774 RESID 15 (L): C 174.900 174.900 175.219 -0.319 RESID 15 (L): CA 57.105 57.105 52.420 4.685 RESID 15 (L): CB 43.170 43.170 45.209 -2.039 RESID 15 (L): H 8.403 8.403 8.090 0.313 RESID 16 (M): N 121.138 121.138 125.303 -4.165 RESID 16 (M): HA 4.964 4.964 4.915 0.049 RESID 16 (M): C 175.457 175.457 174.840 0.617 RESID 16 (M): CA 53.699 53.699 55.309 -1.610 RESID 16 (M): CB 34.779 34.779 33.437 1.342 RESID 16 (M): H 7.738 7.738 8.366 -0.628 RESID 17 (F): N 122.417 122.417 128.079 -5.662 RESID 17 (F): HA 4.534 4.534 4.839 -0.305 RESID 17 (F): CA 55.570 55.570 55.489 0.081 RESID 17 (F): CB 39.801 39.801 40.312 -0.511 RESID 17 (F): H 8.868 8.868 8.661 0.207 RESID 18 (P): HA 4.557 4.557 4.987 -0.430 RESID 18 (P): CA 61.596 61.596 60.487 1.109 RESID 18 (P): CB 31.065 31.065 31.944 -0.878 RESID 19 (P): HA 4.221 4.221 4.429 -0.208 RESID 19 (P): C 176.899 176.899 176.035 0.864 RESID 19 (P): CA 64.173 64.173 63.624 0.549 RESID 19 (P): CB 31.830 31.830 30.809 1.021 RESID 20 (N): N 113.731 113.731 116.636 -2.905 RESID 20 (N): HA 4.561 4.561 4.693 -0.132 RESID 20 (N): C 174.737 174.737 175.302 -0.565 RESID 20 (N): CA 52.884 52.884 52.684 0.200 RESID 20 (N): CB 37.271 37.271 38.846 -1.575 RESID 20 (N): H 8.330 8.330 8.073 0.257 RESID 21 (Y): N 121.548 121.548 120.305 1.243 RESID 21 (Y): HA 4.204 4.204 4.598 -0.394 RESID 21 (Y): C 174.916 174.916 174.850 0.066 RESID 21 (Y): CA 58.941 58.941 57.241 1.700 RESID 21 (Y): CB 39.454 39.454 39.353 0.101 RESID 21 (Y): H 7.666 7.666 7.908 -0.242 RESID 22 (D): N 126.191 126.191 121.646 4.545 RESID 22 (D): HA 4.264 4.264 4.626 -0.362 RESID 22 (D): C 176.536 176.536 176.556 -0.020 RESID 22 (D): CA 54.927 54.927 53.022 1.905 RESID 22 (D): CB 42.327 42.327 43.236 -0.909 RESID 22 (D): H 7.832 7.832 8.441 -0.609 RESID 23 (Q): N 127.794 127.794 123.844 3.950 RESID 23 (Q): HA 3.990 3.990 4.131 -0.141 RESID 23 (Q): C 178.011 178.011 178.274 -0.263 RESID 23 (Q): CA 58.955 58.955 59.256 -0.301 RESID 23 (Q): CB 27.982 27.982 28.691 -0.709 RESID 23 (Q): H 8.891 8.891 8.865 0.026 RESID 24 (S): N 115.542 115.542 114.624 0.918 RESID 24 (S): HA 4.298 4.298 4.609 -0.311 RESID 24 (S): C 177.419 177.419 176.325 1.094 RESID 24 (S): CA 61.975 61.975 61.578 0.397 RESID 24 (S): CB 61.975 61.975 62.997 -1.022 RESID 24 (S): H 8.479 8.479 8.697 -0.218 RESID 25 (K): N 123.099 123.099 122.864 0.235 RESID 25 (K): HA 4.179 4.179 4.366 -0.187 RESID 25 (K): C 180.064 180.064 178.911 1.153 RESID 25 (K): CA 58.305 58.305 58.760 -0.454 RESID 25 (K): CB 31.671 31.671 32.267 -0.596 RESID 25 (K): H 7.734 7.734 7.592 0.142 RESID 26 (F): N 123.746 123.746 121.260 2.486 RESID 26 (F): HA 3.850 3.850 3.843 0.007 RESID 26 (F): C 176.469 176.469 176.550 -0.081 RESID 26 (F): CA 61.759 61.759 61.102 0.657 RESID 26 (F): CB 39.163 39.163 38.681 0.482 RESID 26 (F): H 8.414 8.414 8.306 0.108 RESID 27 (E): N 118.957 118.957 118.860 0.097 RESID 27 (E): HA 3.741 3.741 3.577 0.164 RESID 27 (E): C 178.777 178.777 178.856 -0.079 RESID 27 (E): CA 59.617 59.617 59.898 -0.281 RESID 27 (E): CB 28.682 28.682 29.069 -0.387 RESID 27 (E): H 8.497 8.497 7.859 0.638 RESID 28 (E): N 118.812 118.812 118.278 0.534 RESID 28 (E): HA 3.921 3.921 3.885 0.036 RESID 28 (E): C 179.241 179.241 178.637 0.604 RESID 28 (E): CA 59.245 59.245 59.481 -0.236 RESID 28 (E): CB 29.759 29.759 29.297 0.462 RESID 28 (E): H 7.967 7.967 8.192 -0.225 RESID 29 (H): N 118.117 118.117 119.679 -1.562 RESID 29 (H): HA 4.143 4.143 4.392 -0.249 RESID 29 (H): C 178.484 178.484 177.488 0.996 RESID 29 (H): CA 60.355 60.355 59.008 1.347 RESID 29 (H): CB 27.061 27.061 30.098 -3.037 RESID 29 (H): H 7.791 7.791 7.281 0.510 RESID 30 (V): N 122.416 122.416 120.300 2.116 RESID 30 (V): HA 3.408 3.408 3.435 -0.027 RESID 30 (V): C 178.303 178.303 177.607 0.696 RESID 30 (V): CA 67.875 67.875 66.219 1.656 RESID 30 (V): CB 31.767 31.767 31.398 0.369 RESID 30 (V): H 8.202 8.202 7.972 0.230 RESID 31 (E): N 115.746 115.746 115.125 0.621 RESID 31 (E): HA 3.725 3.725 3.202 0.523 RESID 31 (E): C 178.071 178.071 176.981 1.090 RESID 31 (E): CA 58.027 58.027 57.319 0.708 RESID 31 (E): CB 28.771 28.771 29.116 -0.344 RESID 31 (E): H 7.969 7.969 8.195 -0.226 RESID 32 (S): N 115.845 115.845 112.630 3.215 RESID 32 (S): HA 4.223 4.223 4.217 0.006 RESID 32 (S): C 174.855 174.855 174.887 -0.032 RESID 32 (S): CA 60.645 60.645 60.099 0.546 RESID 32 (S): CB 62.815 62.815 63.359 -0.544 RESID 32 (S): H 7.584 7.584 7.355 0.229 RESID 33 (H): N 118.635 118.635 117.449 1.186 RESID 33 (H): HA 4.449 4.449 4.526 -0.077 RESID 33 (H): C 175.524 175.524 175.789 -0.265 RESID 33 (H): CA 57.026 57.026 57.739 -0.713 RESID 33 (H): CB 29.303 29.303 30.574 -1.271 RESID 33 (H): H 7.286 7.286 7.458 -0.172 RESID 34 (W): N 121.219 121.219 120.135 1.084 RESID 34 (W): HA 4.336 4.336 4.786 -0.450 RESID 34 (W): C 175.644 175.644 176.902 -1.258 RESID 34 (W): CA 58.324 58.324 56.122 2.202 RESID 34 (W): CB 29.262 29.262 28.698 0.564 RESID 34 (W): H 7.949 7.949 7.637 0.312 RESID 35 (K): N 122.872 122.872 124.378 -1.506 RESID 35 (K): HA 4.340 4.340 4.179 0.161 RESID 35 (K): C 175.286 175.286 175.626 -0.340 RESID 35 (K): CA 55.606 55.606 54.928 0.678 RESID 35 (K): CB 33.385 33.385 31.530 1.855 RESID 35 (K): H 8.581 8.581 8.670 -0.089 RESID 36 (V): N 122.386 122.386 125.415 -3.029 RESID 36 (V): HA 4.931 4.931 4.552 0.379 RESID 36 (V): C 176.320 176.320 176.221 0.099 RESID 36 (V): CA 60.355 60.355 60.051 0.304 RESID 36 (V): CB 34.607 34.607 33.069 1.538 RESID 36 (V): H 8.313 8.313 8.331 -0.018 RESID 37 (C): N 130.378 130.378 129.157 1.221 RESID 37 (C): HA 4.904 4.904 5.159 -0.255 RESID 37 (C): CA 57.460 57.460 57.012 0.448 RESID 37 (C): CB 30.638 30.638 28.312 2.326 RESID 37 (C): H 9.165 9.165 9.301 -0.136 RESID 38 (P): HA 4.583 4.583 4.422 0.161 RESID 38 (P): C 176.933 176.933 176.931 0.002 RESID 38 (P): CA 64.220 64.220 65.507 -1.287 RESID 38 (P): CB 32.315 32.315 31.889 0.426 RESID 39 (M): N 119.180 119.180 115.140 4.040 RESID 39 (M): HA 4.534 4.534 4.633 -0.099 RESID 39 (M): C 176.454 176.454 176.924 -0.470 RESID 39 (M): CA 55.971 55.971 56.392 -0.422 RESID 39 (M): CB 32.539 32.539 33.861 -1.322 RESID 39 (M): H 9.054 9.054 7.724 1.330 RESID 40 (C): N 118.414 118.414 118.226 0.188 RESID 40 (C): HA 5.023 5.023 4.699 0.324 RESID 40 (C): C 175.288 175.288 175.330 -0.042 RESID 40 (C): CA 58.570 58.570 58.295 0.275 RESID 40 (C): CB 31.701 31.701 28.470 3.231 RESID 40 (C): H 8.096 8.096 7.901 0.195 RESID 41 (S): N 113.638 113.638 113.022 0.616 RESID 41 (S): HA 4.291 4.291 4.306 -0.015 RESID 41 (S): C 173.193 173.193 173.288 -0.095 RESID 41 (S): CA 60.401 60.401 59.666 0.735 RESID 41 (S): CB 62.177 62.177 61.586 0.591 RESID 41 (S): H 7.916 7.916 8.507 -0.591 RESID 42 (E): N 124.849 124.849 120.853 3.996 RESID 42 (E): HA 3.919 3.919 4.371 -0.452 RESID 42 (E): C 174.373 174.373 175.206 -0.833 RESID 42 (E): CA 58.350 58.350 54.778 3.572 RESID 42 (E): CB 29.652 29.652 30.304 -0.652 RESID 42 (E): H 8.483 8.483 8.204 0.279 RESID 43 (Q): N 122.061 122.061 124.693 -2.632 RESID 43 (Q): HA 5.042 5.042 4.700 0.342 RESID 43 (Q): C 175.251 175.251 175.203 0.048 RESID 43 (Q): CA 54.394 54.394 55.587 -1.193 RESID 43 (Q): CB 31.222 31.222 30.152 1.070 RESID 43 (Q): H 8.047 8.047 8.639 -0.592 RESID 44 (F): N 122.827 122.827 123.659 -0.832 RESID 44 (F): HA 4.678 4.678 4.667 0.011 RESID 44 (F): CA 54.994 54.994 55.627 -0.633 RESID 44 (F): CB 39.908 39.908 40.586 -0.678 RESID 44 (F): H 9.312 9.312 9.110 0.202 RESID 45 (P): HA 3.531 3.531 4.323 -0.792 RESID 45 (P): CA 61.211 61.211 61.662 -0.451 RESID 45 (P): CB 30.889 30.889 31.200 -0.311 RESID 46 (P): HA 4.164 4.164 4.589 -0.425 RESID 46 (P): C 176.621 176.621 176.773 -0.152 RESID 46 (P): CA 64.451 64.451 65.079 -0.628 RESID 46 (P): CB 31.890 31.890 32.199 -0.309 RESID 47 (D): N 113.411 113.411 115.892 -2.481 RESID 47 (D): HA 4.476 4.476 4.533 -0.057 RESID 47 (D): C 175.831 175.831 175.518 0.313 RESID 47 (D): CA 52.883 52.883 53.855 -0.972 RESID 47 (D): CB 39.551 39.551 40.750 -1.199 RESID 47 (D): H 8.028 8.028 8.158 -0.130 RESID 48 (Y): N 122.527 122.527 120.856 1.671 RESID 48 (Y): HA 4.203 4.203 4.365 -0.162 RESID 48 (Y): C 175.189 175.189 175.184 0.005 RESID 48 (Y): CA 58.809 58.809 59.031 -0.222 RESID 48 (Y): CB 39.307 39.307 39.173 0.134 RESID 48 (Y): H 7.812 7.812 7.523 0.289 RESID 49 (D): N 125.426 125.426 126.620 -1.194 RESID 49 (D): HA 4.309 4.309 4.515 -0.206 RESID 49 (D): C 176.996 176.996 177.332 -0.336 RESID 49 (D): CA 54.877 54.877 54.565 0.312 RESID 49 (D): CB 42.305 42.305 42.438 -0.133 RESID 49 (D): H 8.012 8.012 8.230 -0.218 RESID 50 (Q): N 126.958 126.958 124.496 2.462 RESID 50 (Q): HA 3.989 3.989 4.018 -0.029 RESID 50 (Q): C 177.779 177.779 178.514 -0.735 RESID 50 (Q): CA 58.918 58.918 59.786 -0.868 RESID 50 (Q): CB 28.258 28.258 28.619 -0.361 RESID 50 (Q): H 8.873 8.873 8.890 -0.017 RESID 51 (Q): N 117.767 117.767 118.969 -1.202 RESID 51 (Q): HA 4.153 4.153 4.092 0.061 RESID 51 (Q): C 179.003 179.003 178.268 0.735 RESID 51 (Q): CA 59.130 59.130 59.329 -0.199 RESID 51 (Q): CB 28.370 28.370 28.600 -0.230 RESID 51 (Q): H 8.425 8.425 8.839 -0.414 RESID 52 (V): N 122.144 122.144 119.253 2.891 RESID 52 (V): HA 3.563 3.563 3.783 -0.220 RESID 52 (V): C 179.252 179.252 178.289 0.963 RESID 52 (V): CA 66.530 66.530 65.533 0.997 RESID 52 (V): CB 31.615 31.615 30.833 0.782 RESID 52 (V): H 7.864 7.864 7.463 0.401 RESID 53 (F): N 122.104 122.104 122.287 -0.183 RESID 53 (F): HA 3.776 3.776 4.057 -0.281 RESID 53 (F): C 176.497 176.497 177.015 -0.518 RESID 53 (F): CA 61.517 61.517 61.816 -0.299 RESID 53 (F): CB 39.103 39.103 39.219 -0.116 RESID 53 (F): H 8.291 8.291 8.884 -0.593 RESID 54 (E): N 118.755 118.755 119.361 -0.606 RESID 54 (E): HA 3.690 3.690 3.914 -0.224 RESID 54 (E): C 179.450 179.450 179.371 0.079 RESID 54 (E): CA 59.846 59.846 59.611 0.235 RESID 54 (E): CB 28.961 28.961 29.081 -0.120 RESID 54 (E): H 8.613 8.613 8.648 -0.035 RESID 55 (R): N 119.023 119.023 118.522 0.501 RESID 55 (R): HA 4.007 4.007 4.105 -0.098 RESID 55 (R): C 178.908 178.908 178.866 0.042 RESID 55 (R): CA 59.150 59.150 58.181 0.969 RESID 55 (R): CB 29.846 29.846 29.698 0.148 RESID 55 (R): H 8.006 8.006 8.540 -0.534 RESID 56 (H): N 119.517 119.517 119.562 -0.045 RESID 56 (H): HA 4.112 4.112 4.402 -0.290 RESID 56 (H): C 178.078 178.078 177.785 0.293 RESID 56 (H): CA 60.357 60.357 59.328 1.029 RESID 56 (H): CB 26.817 26.817 29.357 -2.540 RESID 56 (H): H 7.921 7.921 7.866 0.055 RESID 57 (V): N 121.280 121.280 120.794 0.486 RESID 57 (V): HA 3.444 3.444 3.726 -0.282 RESID 57 (V): C 177.845 177.845 178.188 -0.343 RESID 57 (V): CA 67.388 67.388 65.688 1.700 RESID 57 (V): CB 31.749 31.749 31.096 0.653 RESID 57 (V): H 8.131 8.131 7.857 0.274 RESID 58 (Q): N 115.274 115.274 117.415 -2.141 RESID 58 (Q): HA 3.998 3.998 4.370 -0.372 RESID 58 (Q): C 178.690 178.690 178.253 0.437 RESID 58 (Q): CA 57.951 57.951 57.790 0.161 RESID 58 (Q): CB 28.260 28.260 28.044 0.216 RESID 58 (Q): H 7.745 7.745 7.950 -0.205 RESID 59 (T): N 112.271 112.271 112.142 0.129 RESID 59 (T): HA 4.078 4.078 4.254 -0.176 RESID 59 (T): C 176.280 176.280 176.484 -0.204 RESID 59 (T): CA 65.185 65.185 65.637 -0.452 RESID 59 (T): CB 69.186 69.186 68.759 0.427 RESID 59 (T): H 7.658 7.658 8.306 -0.648 RESID 60 (H): N 117.387 117.387 119.867 -2.480 RESID 60 (H): HA 4.362 4.362 4.510 -0.148 RESID 60 (H): C 175.307 175.307 176.178 -0.871 RESID 60 (H): CA 57.055 57.055 57.817 -0.762 RESID 60 (H): CB 28.186 28.186 29.745 -1.559 RESID 60 (H): H 7.226 7.226 7.787 -0.561 RESID 61 (F): N 118.105 118.105 118.316 -0.211 RESID 61 (F): HA 4.647 4.647 4.400 0.247 RESID 61 (F): C 175.798 175.798 177.206 -1.408 RESID 61 (F): CA 57.751 57.751 60.855 -3.104 RESID 61 (F): CB 39.569 39.569 38.895 0.674 RESID 61 (F): H 7.601 7.601 7.976 -0.375 RESID 62 (D): N 120.979 120.979 119.909 1.070 RESID 62 (D): HA 4.577 4.577 4.419 0.158 RESID 62 (D): C 176.531 176.531 176.933 -0.402 RESID 62 (D): CA 54.888 54.888 56.320 -1.432 RESID 62 (D): CB 41.210 41.210 41.600 -0.390 RESID 62 (D): H 8.021 8.021 8.128 -0.107 RESID 63 (Q): N 120.043 120.043 114.727 5.316 RESID 63 (Q): HA 4.271 4.271 3.938 0.333 RESID 63 (Q): C 175.955 175.955 176.338 -0.383 RESID 63 (Q): CA 56.147 56.147 57.341 -1.194 RESID 63 (Q): CB 29.184 29.184 27.826 1.359 RESID 63 (Q): H 8.274 8.274 8.358 -0.084 RESID 64 (N): N 119.150 119.150 118.131 1.019 RESID 64 (N): HA 4.668 4.668 4.638 0.030 RESID 64 (N): C 175.159 175.159 176.163 -1.004 RESID 64 (N): CA 53.645 53.645 55.162 -1.517 RESID 64 (N): CB 38.855 38.855 39.059 -0.203 RESID 64 (N): H 8.406 8.406 8.630 -0.224 RESID 65 (V): N 119.684 119.684 119.804 -0.120 RESID 65 (V): HA 4.039 4.039 4.062 -0.023 RESID 65 (V): C 175.835 175.835 173.843 1.992 RESID 65 (V): CA 62.523 62.523 60.749 1.774 RESID 65 (V): CB 32.584 32.584 31.810 0.774 RESID 65 (V): H 7.904 7.904 7.609 0.295 RESID 66 (L): N 124.819 124.819 123.098 1.721 RESID 66 (L): HA 4.267 4.267 3.726 0.541 RESID 66 (L): C 176.316 176.316 175.729 0.587 RESID 66 (L): CA 54.899 54.899 55.638 -0.739 RESID 66 (L): CB 42.404 42.404 39.313 3.091 RESID 66 (L): H 8.115 8.115 7.104 1.011 RESID 67 (N): N 119.012 119.012 122.880 -3.868 RESID 67 (N): HA 4.635 4.635 4.626 0.009 RESID 67 (N): C 174.316 174.316 174.952 -0.636 RESID 67 (N): CA 52.964 52.964 53.651 -0.688 RESID 67 (N): CB 39.576 39.576 39.902 -0.326 RESID 67 (N): H 8.057 8.057 7.687 0.370 RESID 68 (F): N 121.187 121.187 119.978 1.209 RESID 68 (F): HA 4.654 4.654 4.225 0.429 RESID 68 (F): C 174.610 174.610 175.451 -0.841 RESID 68 (F): CA 57.397 57.397 58.778 -1.381 RESID 68 (F): CB 39.724 39.724 36.973 2.751 RESID 68 (F): H 8.208 8.208 7.698 0.510 N HA C CA CB H RESID 3 (H): 0.305 -0.032 0.367 -0.423 1.887 0.167 RESID 4 (M): 1.375 -0.069 1.824 0.493 -2.608 0.513 RESID 5 (D): 0.419 0.001 0.644 -0.032 -0.639 0.033 RESID 6 (V): -4.365 -0.114 0.257 0.848 2.562 -0.134 RESID 7 (H): 1.751 -0.094 0.323 -0.044 0.498 0.367 RESID 8 (K): 2.083 -0.094 -0.151 0.367 1.226 0.506 RESID 9 (K): 0.554 -0.276 0.215 0.111 0.589 0.132 RESID 10 (C): 4.355 -0.192 ----- 0.907 3.704 0.192 RESID 11 (P): ----- 0.185 0.842 -1.094 0.641 ----- RESID 12 (L): 3.694 -0.013 -1.684 -0.757 2.278 1.290 RESID 13 (C): 7.334 0.258 -1.056 0.633 0.501 0.226 RESID 14 (E): -4.349 0.094 1.297 0.351 1.181 -0.259 RESID 15 (L): 1.479 -0.774 -0.319 4.685 -2.039 0.313 RESID 16 (M): -4.165 0.049 0.617 -1.610 1.342 -0.628 RESID 17 (F): -5.662 -0.305 ----- 0.081 -0.511 0.207 RESID 18 (P): ----- -0.430 ----- 1.109 -0.878 ----- RESID 19 (P): ----- -0.208 0.864 0.549 1.021 ----- RESID 20 (N): -2.905 -0.132 -0.565 0.200 -1.575 0.257 RESID 21 (Y): 1.243 -0.394 0.066 1.700 0.101 -0.242 RESID 22 (D): 4.545 -0.362 -0.020 1.905 -0.909 -0.609 RESID 23 (Q): 3.950 -0.141 -0.263 -0.301 -0.709 0.026 RESID 24 (S): 0.918 -0.311 1.094 0.397 -1.022 -0.218 RESID 25 (K): 0.235 -0.187 1.153 -0.454 -0.596 0.142 RESID 26 (F): 2.486 0.007 -0.081 0.657 0.482 0.108 RESID 27 (E): 0.097 0.164 -0.079 -0.281 -0.387 0.638 RESID 28 (E): 0.534 0.036 0.604 -0.236 0.462 -0.225 RESID 29 (H): -1.562 -0.249 0.996 1.347 -3.037 0.510 RESID 30 (V): 2.116 -0.027 0.696 1.656 0.369 0.230 RESID 31 (E): 0.621 0.523 1.090 0.708 -0.344 -0.226 RESID 32 (S): 3.215 0.006 -0.032 0.546 -0.544 0.229 RESID 33 (H): 1.186 -0.077 -0.265 -0.713 -1.271 -0.172 RESID 34 (W): 1.084 -0.450 -1.258 2.202 0.564 0.312 RESID 35 (K): -1.506 0.161 -0.340 0.678 1.855 -0.089 RESID 36 (V): -3.029 0.379 0.099 0.304 1.538 -0.018 RESID 37 (C): 1.221 -0.255 ----- 0.448 2.326 -0.136 RESID 38 (P): ----- 0.161 0.002 -1.287 0.426 ----- RESID 39 (M): 4.040 -0.099 -0.470 -0.422 -1.322 1.330 RESID 40 (C): 0.188 0.324 -0.042 0.275 3.231 0.195 RESID 41 (S): 0.616 -0.015 -0.095 0.735 0.591 -0.591 RESID 42 (E): 3.996 -0.452 -0.833 3.572 -0.652 0.279 RESID 43 (Q): -2.632 0.342 0.048 -1.193 1.070 -0.592 RESID 44 (F): -0.832 0.011 ----- -0.633 -0.678 0.202 RESID 45 (P): ----- -0.792 ----- -0.451 -0.311 ----- RESID 46 (P): ----- -0.425 -0.152 -0.628 -0.309 ----- RESID 47 (D): -2.481 -0.057 0.313 -0.972 -1.199 -0.130 RESID 48 (Y): 1.671 -0.162 0.005 -0.222 0.134 0.289 RESID 49 (D): -1.194 -0.206 -0.336 0.312 -0.133 -0.218 RESID 50 (Q): 2.462 -0.029 -0.735 -0.868 -0.361 -0.017 RESID 51 (Q): -1.202 0.061 0.735 -0.199 -0.230 -0.414 RESID 52 (V): 2.891 -0.220 0.963 0.997 0.782 0.401 RESID 53 (F): -0.183 -0.281 -0.518 -0.299 -0.116 -0.593 RESID 54 (E): -0.606 -0.224 0.079 0.235 -0.120 -0.035 RESID 55 (R): 0.501 -0.098 0.042 0.969 0.148 -0.534 RESID 56 (H): -0.045 -0.290 0.293 1.029 -2.540 0.055 RESID 57 (V): 0.486 -0.282 -0.343 1.700 0.653 0.274 RESID 58 (Q): -2.141 -0.372 0.437 0.161 0.216 -0.205 RESID 59 (T): 0.129 -0.176 -0.204 -0.452 0.427 -0.648 RESID 60 (H): -2.480 -0.148 -0.871 -0.762 -1.559 -0.561 RESID 61 (F): -0.211 0.247 -1.408 -3.104 0.674 -0.375 RESID 62 (D): 1.070 0.158 -0.402 -1.432 -0.390 -0.107 RESID 63 (Q): 5.316 0.333 -0.383 -1.194 1.359 -0.084 RESID 64 (N): 1.019 0.030 -1.004 -1.517 -0.203 -0.224 RESID 65 (V): -0.120 -0.023 1.992 1.774 0.774 0.295 RESID 66 (L): 1.721 0.541 0.587 -0.739 3.091 1.011 RESID 67 (N): -3.868 0.009 -0.636 -0.688 -0.326 0.370 RESID 68 (F): 1.209 0.429 -0.841 -1.381 2.751 0.510 DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 60 Average Difference: -0.476 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 67 Average Difference: 0.076 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.736 ppm Count: 61 Average Difference: -0.060 +/- 0.740 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 67 Average Difference: -0.150 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 67 Average Difference: -0.211 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 60 Average Difference: -0.055 +/- 0.428 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.282 0.149 RESID 2 (P): C 176.542 176.542 176.652 -0.110 RESID 2 (P): CA 62.968 62.968 63.299 -0.331 RESID 2 (P): CB 32.299 32.299 31.852 0.447 RESID 3 (H): N 119.528 119.528 119.111 0.417 RESID 3 (H): HA 4.643 4.643 4.167 0.476 RESID 3 (H): C 174.598 174.598 174.594 0.004 RESID 3 (H): CA 55.726 55.726 56.591 -0.865 RESID 3 (H): CB 29.495 29.495 27.747 1.748 RESID 3 (H): H 8.651 8.651 8.373 0.278 RESID 4 (M): N 122.541 122.541 118.148 4.393 RESID 4 (M): HA 4.474 4.474 4.469 0.005 RESID 4 (M): C 175.419 175.419 175.845 -0.426 RESID 4 (M): CA 55.207 55.207 55.562 -0.354 RESID 4 (M): CB 33.158 33.158 33.178 -0.020 RESID 4 (M): H 8.403 8.403 8.036 0.367 RESID 5 (D): N 122.333 122.333 121.278 1.055 RESID 5 (D): HA 4.625 4.625 4.648 -0.023 RESID 5 (D): C 175.734 175.734 174.331 1.403 RESID 5 (D): CA 54.259 54.259 55.222 -0.963 RESID 5 (D): CB 41.323 41.323 39.023 2.300 RESID 5 (D): H 8.513 8.513 8.108 0.405 RESID 6 (V): N 118.762 118.762 117.611 1.151 RESID 6 (V): HA 4.145 4.145 4.544 -0.399 RESID 6 (V): C 175.686 175.686 175.090 0.596 RESID 6 (V): CA 61.855 61.855 60.923 0.932 RESID 6 (V): CB 32.997 32.997 32.594 0.403 RESID 6 (V): H 8.011 8.011 7.863 0.148 RESID 7 (H): N 121.430 121.430 118.696 2.734 RESID 7 (H): HA 4.499 4.499 4.674 -0.175 RESID 7 (H): C 174.456 174.456 174.488 -0.032 RESID 7 (H): CA 56.097 56.097 55.504 0.593 RESID 7 (H): CB 30.624 30.624 30.082 0.542 RESID 7 (H): H 8.323 8.323 7.941 0.382 RESID 8 (K): N 122.591 122.591 122.540 0.051 RESID 8 (K): HA 4.321 4.321 4.330 -0.009 RESID 8 (K): C 174.443 174.443 175.062 -0.619 RESID 8 (K): CA 55.896 55.896 55.385 0.511 RESID 8 (K): CB 33.984 33.984 31.672 2.312 RESID 8 (K): H 8.515 8.515 8.133 0.382 RESID 9 (K): N 124.787 124.787 123.041 1.746 RESID 9 (K): HA 5.178 5.178 5.577 -0.399 RESID 9 (K): C 176.374 176.374 176.530 -0.156 RESID 9 (K): CA 54.570 54.570 54.394 0.176 RESID 9 (K): CB 35.487 35.487 35.031 0.456 RESID 9 (K): H 8.383 8.383 8.112 0.271 RESID 10 (C): N 129.698 129.698 125.238 4.460 RESID 10 (C): HA 4.816 4.816 4.494 0.322 RESID 10 (C): CA 57.960 57.960 57.580 0.380 RESID 10 (C): CB 30.731 30.731 26.401 4.330 RESID 10 (C): H 8.999 8.999 8.976 0.023 RESID 11 (P): HA 4.582 4.582 4.375 0.207 RESID 11 (P): C 177.219 177.219 176.296 0.923 RESID 11 (P): CA 64.201 64.201 65.004 -0.803 RESID 11 (P): CB 32.321 32.321 31.632 0.689 RESID 12 (L): N 121.846 121.846 114.457 7.389 RESID 12 (L): HA 4.406 4.406 4.590 -0.184 RESID 12 (L): C 176.492 176.492 177.165 -0.673 RESID 12 (L): CA 55.144 55.144 54.886 0.258 RESID 12 (L): CB 43.242 43.242 42.275 0.967 RESID 12 (L): H 9.347 9.347 7.452 1.895 RESID 13 (C): N 119.509 119.509 116.380 3.129 RESID 13 (C): HA 4.941 4.941 4.571 0.370 RESID 13 (C): C 173.792 173.792 174.637 -0.845 RESID 13 (C): CA 58.541 58.541 59.743 -1.202 RESID 13 (C): CB 30.889 30.889 30.140 0.749 RESID 13 (C): H 7.879 7.879 8.183 -0.304 RESID 14 (E): N 114.443 114.443 115.669 -1.226 RESID 14 (E): HA 4.164 4.164 4.030 0.134 RESID 14 (E): C 175.831 175.831 175.268 0.563 RESID 14 (E): CA 57.399 57.399 57.559 -0.160 RESID 14 (E): CB 28.737 28.737 26.792 1.945 RESID 14 (E): H 8.112 8.112 8.836 -0.724 RESID 15 (L): N 124.338 124.338 120.680 3.658 RESID 15 (L): HA 3.868 3.868 4.407 -0.539 RESID 15 (L): C 174.900 174.900 175.969 -1.069 RESID 15 (L): CA 57.105 57.105 54.916 2.189 RESID 15 (L): CB 43.170 43.170 43.198 -0.028 RESID 15 (L): H 8.403 8.403 7.596 0.807 RESID 16 (M): N 121.138 121.138 125.242 -4.104 RESID 16 (M): HA 4.964 4.964 4.772 0.192 RESID 16 (M): C 175.457 175.457 175.225 0.232 RESID 16 (M): CA 53.699 53.699 55.593 -1.894 RESID 16 (M): CB 34.779 34.779 33.836 0.943 RESID 16 (M): H 7.738 7.738 8.253 -0.515 RESID 17 (F): N 122.417 122.417 126.029 -3.612 RESID 17 (F): HA 4.534 4.534 5.102 -0.568 RESID 17 (F): CA 55.570 55.570 55.451 0.119 RESID 17 (F): CB 39.801 39.801 39.942 -0.141 RESID 17 (F): H 8.868 8.868 9.255 -0.387 RESID 18 (P): HA 4.557 4.557 4.981 -0.424 RESID 18 (P): CA 61.596 61.596 60.906 0.690 RESID 18 (P): CB 31.065 31.065 32.268 -1.203 RESID 19 (P): HA 4.221 4.221 4.538 -0.317 RESID 19 (P): C 176.899 176.899 175.991 0.908 RESID 19 (P): CA 64.173 64.173 64.145 0.028 RESID 19 (P): CB 31.830 31.830 31.769 0.061 RESID 20 (N): N 113.731 113.731 115.884 -2.153 RESID 20 (N): HA 4.561 4.561 4.683 -0.122 RESID 20 (N): C 174.737 174.737 175.109 -0.372 RESID 20 (N): CA 52.884 52.884 52.554 0.330 RESID 20 (N): CB 37.271 37.271 38.547 -1.276 RESID 20 (N): H 8.330 8.330 7.995 0.335 RESID 21 (Y): N 121.548 121.548 120.821 0.727 RESID 21 (Y): HA 4.204 4.204 4.659 -0.455 RESID 21 (Y): C 174.916 174.916 174.838 0.078 RESID 21 (Y): CA 58.941 58.941 57.190 1.751 RESID 21 (Y): CB 39.454 39.454 39.256 0.198 RESID 21 (Y): H 7.666 7.666 7.674 -0.008 RESID 22 (D): N 126.191 126.191 121.262 4.929 RESID 22 (D): HA 4.264 4.264 4.663 -0.399 RESID 22 (D): C 176.536 176.536 176.942 -0.406 RESID 22 (D): CA 54.927 54.927 52.652 2.275 RESID 22 (D): CB 42.327 42.327 43.631 -1.304 RESID 22 (D): H 7.832 7.832 8.436 -0.604 RESID 23 (Q): N 127.794 127.794 123.668 4.126 RESID 23 (Q): HA 3.990 3.990 4.270 -0.280 RESID 23 (Q): C 178.011 178.011 177.749 0.262 RESID 23 (Q): CA 58.955 58.955 59.548 -0.593 RESID 23 (Q): CB 27.982 27.982 29.020 -1.038 RESID 23 (Q): H 8.891 8.891 8.873 0.018 RESID 24 (S): N 115.542 115.542 113.641 1.901 RESID 24 (S): HA 4.298 4.298 4.377 -0.079 RESID 24 (S): C 177.419 177.419 176.372 1.047 RESID 24 (S): CA 61.975 61.975 61.618 0.357 RESID 24 (S): CB 61.975 61.975 62.936 -0.961 RESID 24 (S): H 8.479 8.479 8.469 0.010 RESID 25 (K): N 123.099 123.099 121.377 1.722 RESID 25 (K): HA 4.179 4.179 4.510 -0.331 RESID 25 (K): C 180.064 180.064 178.390 1.674 RESID 25 (K): CA 58.305 58.305 57.593 0.712 RESID 25 (K): CB 31.671 31.671 31.951 -0.280 RESID 25 (K): H 7.734 7.734 7.630 0.104 RESID 26 (F): N 123.746 123.746 121.878 1.868 RESID 26 (F): HA 3.850 3.850 4.377 -0.527 RESID 26 (F): C 176.469 176.469 176.629 -0.160 RESID 26 (F): CA 61.759 61.759 60.365 1.393 RESID 26 (F): CB 39.163 39.163 39.500 -0.337 RESID 26 (F): H 8.414 8.414 8.119 0.295 RESID 27 (E): N 118.957 118.957 118.888 0.069 RESID 27 (E): HA 3.741 3.741 3.466 0.275 RESID 27 (E): C 178.777 178.777 178.559 0.218 RESID 27 (E): CA 59.617 59.617 59.400 0.217 RESID 27 (E): CB 28.682 28.682 29.313 -0.631 RESID 27 (E): H 8.497 8.497 8.742 -0.245 RESID 28 (E): N 118.812 118.812 117.938 0.874 RESID 28 (E): HA 3.921 3.921 3.928 -0.007 RESID 28 (E): C 179.241 179.241 177.966 1.275 RESID 28 (E): CA 59.245 59.245 58.630 0.615 RESID 28 (E): CB 29.759 29.759 29.141 0.618 RESID 28 (E): H 7.967 7.967 8.221 -0.254 RESID 29 (H): N 118.117 118.117 119.809 -1.692 RESID 29 (H): HA 4.143 4.143 4.405 -0.262 RESID 29 (H): C 178.484 178.484 177.254 1.230 RESID 29 (H): CA 60.355 60.355 58.076 2.279 RESID 29 (H): CB 27.061 27.061 30.713 -3.652 RESID 29 (H): H 7.791 7.791 7.563 0.228 RESID 30 (V): N 122.416 122.416 119.863 2.553 RESID 30 (V): HA 3.408 3.408 3.286 0.122 RESID 30 (V): C 178.303 178.303 178.139 0.164 RESID 30 (V): CA 67.875 67.875 65.746 2.129 RESID 30 (V): CB 31.767 31.767 31.474 0.294 RESID 30 (V): H 8.202 8.202 7.597 0.605 RESID 31 (E): N 115.746 115.746 117.360 -1.614 RESID 31 (E): HA 3.725 3.725 3.212 0.513 RESID 31 (E): C 178.071 178.071 176.960 1.111 RESID 31 (E): CA 58.027 58.027 58.234 -0.207 RESID 31 (E): CB 28.771 28.771 29.047 -0.276 RESID 31 (E): H 7.969 7.969 8.176 -0.207 RESID 32 (S): N 115.845 115.845 111.893 3.952 RESID 32 (S): HA 4.223 4.223 4.296 -0.073 RESID 32 (S): C 174.855 174.855 175.428 -0.573 RESID 32 (S): CA 60.645 60.645 60.121 0.524 RESID 32 (S): CB 62.815 62.815 63.216 -0.401 RESID 32 (S): H 7.584 7.584 7.278 0.306 RESID 33 (H): N 118.635 118.635 119.015 -0.380 RESID 33 (H): HA 4.449 4.449 4.585 -0.136 RESID 33 (H): C 175.524 175.524 176.491 -0.967 RESID 33 (H): CA 57.026 57.026 58.051 -1.025 RESID 33 (H): CB 29.303 29.303 30.869 -1.566 RESID 33 (H): H 7.286 7.286 7.954 -0.668 RESID 34 (W): N 121.219 121.219 121.245 -0.026 RESID 34 (W): HA 4.336 4.336 4.835 -0.499 RESID 34 (W): C 175.644 175.644 176.594 -0.950 RESID 34 (W): CA 58.324 58.324 56.014 2.310 RESID 34 (W): CB 29.262 29.262 28.547 0.715 RESID 34 (W): H 7.949 7.949 7.760 0.189 RESID 35 (K): N 122.872 122.872 124.483 -1.611 RESID 35 (K): HA 4.340 4.340 4.213 0.127 RESID 35 (K): C 175.286 175.286 175.754 -0.468 RESID 35 (K): CA 55.606 55.606 54.644 0.962 RESID 35 (K): CB 33.385 33.385 31.498 1.887 RESID 35 (K): H 8.581 8.581 8.577 0.004 RESID 36 (V): N 122.386 122.386 125.623 -3.237 RESID 36 (V): HA 4.931 4.931 4.588 0.343 RESID 36 (V): C 176.320 176.320 176.163 0.157 RESID 36 (V): CA 60.355 60.355 60.127 0.228 RESID 36 (V): CB 34.607 34.607 32.946 1.661 RESID 36 (V): H 8.313 8.313 8.231 0.082 RESID 37 (C): N 130.378 130.378 129.270 1.108 RESID 37 (C): HA 4.904 4.904 5.295 -0.391 RESID 37 (C): CA 57.460 57.460 56.551 0.909 RESID 37 (C): CB 30.638 30.638 28.335 2.303 RESID 37 (C): H 9.165 9.165 9.054 0.111 RESID 38 (P): HA 4.583 4.583 4.471 0.112 RESID 38 (P): C 176.933 176.933 176.934 -0.001 RESID 38 (P): CA 64.220 64.220 65.576 -1.356 RESID 38 (P): CB 32.315 32.315 31.973 0.342 RESID 39 (M): N 119.180 119.180 115.400 3.780 RESID 39 (M): HA 4.534 4.534 4.572 -0.038 RESID 39 (M): C 176.454 176.454 177.112 -0.658 RESID 39 (M): CA 55.971 55.971 56.974 -1.003 RESID 39 (M): CB 32.539 32.539 34.195 -1.656 RESID 39 (M): H 9.054 9.054 7.964 1.090 RESID 40 (C): N 118.414 118.414 117.740 0.674 RESID 40 (C): HA 5.023 5.023 4.583 0.440 RESID 40 (C): C 175.288 175.288 175.394 -0.106 RESID 40 (C): CA 58.570 58.570 58.886 -0.316 RESID 40 (C): CB 31.701 31.701 28.799 2.902 RESID 40 (C): H 8.096 8.096 8.089 0.007 RESID 41 (S): N 113.638 113.638 113.864 -0.226 RESID 41 (S): HA 4.291 4.291 4.331 -0.040 RESID 41 (S): C 173.193 173.193 173.517 -0.324 RESID 41 (S): CA 60.401 60.401 59.660 0.741 RESID 41 (S): CB 62.177 62.177 60.985 1.192 RESID 41 (S): H 7.916 7.916 8.340 -0.424 RESID 42 (E): N 124.849 124.849 120.801 4.048 RESID 42 (E): HA 3.919 3.919 4.444 -0.525 RESID 42 (E): C 174.373 174.373 175.182 -0.809 RESID 42 (E): CA 58.350 58.350 54.983 3.366 RESID 42 (E): CB 29.652 29.652 31.113 -1.461 RESID 42 (E): H 8.483 8.483 8.170 0.313 RESID 43 (Q): N 122.061 122.061 122.882 -0.821 RESID 43 (Q): HA 5.042 5.042 4.617 0.425 RESID 43 (Q): C 175.251 175.251 175.103 0.148 RESID 43 (Q): CA 54.394 54.394 55.201 -0.807 RESID 43 (Q): CB 31.222 31.222 30.291 0.931 RESID 43 (Q): H 8.047 8.047 8.636 -0.589 RESID 44 (F): N 122.827 122.827 124.036 -1.209 RESID 44 (F): HA 4.678 4.678 4.640 0.038 RESID 44 (F): CA 54.994 54.994 55.920 -0.926 RESID 44 (F): CB 39.908 39.908 39.988 -0.080 RESID 44 (F): H 9.312 9.312 8.893 0.419 RESID 45 (P): HA 3.531 3.531 4.062 -0.531 RESID 45 (P): CA 61.211 61.211 61.460 -0.249 RESID 45 (P): CB 30.889 30.889 30.544 0.345 RESID 46 (P): HA 4.164 4.164 4.678 -0.514 RESID 46 (P): C 176.621 176.621 176.368 0.253 RESID 46 (P): CA 64.451 64.451 64.909 -0.458 RESID 46 (P): CB 31.890 31.890 31.948 -0.058 RESID 47 (D): N 113.411 113.411 116.429 -3.018 RESID 47 (D): HA 4.476 4.476 4.567 -0.091 RESID 47 (D): C 175.831 175.831 176.313 -0.482 RESID 47 (D): CA 52.883 52.883 54.741 -1.858 RESID 47 (D): CB 39.551 39.551 40.801 -1.250 RESID 47 (D): H 8.028 8.028 8.139 -0.111 RESID 48 (Y): N 122.527 122.527 121.327 1.200 RESID 48 (Y): HA 4.203 4.203 4.282 -0.079 RESID 48 (Y): C 175.189 175.189 175.363 -0.174 RESID 48 (Y): CA 58.809 58.809 59.273 -0.464 RESID 48 (Y): CB 39.307 39.307 38.108 1.198 RESID 48 (Y): H 7.812 7.812 7.827 -0.015 RESID 49 (D): N 125.426 125.426 125.143 0.283 RESID 49 (D): HA 4.309 4.309 4.637 -0.328 RESID 49 (D): C 176.996 176.996 177.105 -0.109 RESID 49 (D): CA 54.877 54.877 54.045 0.832 RESID 49 (D): CB 42.305 42.305 43.072 -0.767 RESID 49 (D): H 8.012 8.012 8.207 -0.195 RESID 50 (Q): N 126.958 126.958 123.105 3.853 RESID 50 (Q): HA 3.989 3.989 4.140 -0.151 RESID 50 (Q): C 177.779 177.779 178.044 -0.265 RESID 50 (Q): CA 58.918 58.918 58.713 0.205 RESID 50 (Q): CB 28.258 28.258 28.762 -0.504 RESID 50 (Q): H 8.873 8.873 8.781 0.092 RESID 51 (Q): N 117.767 117.767 120.183 -2.416 RESID 51 (Q): HA 4.153 4.153 4.057 0.096 RESID 51 (Q): C 179.003 179.003 178.291 0.712 RESID 51 (Q): CA 59.130 59.130 59.068 0.062 RESID 51 (Q): CB 28.370 28.370 28.315 0.055 RESID 51 (Q): H 8.425 8.425 8.691 -0.266 RESID 52 (V): N 122.144 122.144 119.004 3.140 RESID 52 (V): HA 3.563 3.563 3.680 -0.117 RESID 52 (V): C 179.252 179.252 177.982 1.270 RESID 52 (V): CA 66.530 66.530 65.642 0.888 RESID 52 (V): CB 31.615 31.615 30.617 0.998 RESID 52 (V): H 7.864 7.864 7.923 -0.059 RESID 53 (F): N 122.104 122.104 121.328 0.776 RESID 53 (F): HA 3.776 3.776 4.205 -0.429 RESID 53 (F): C 176.497 176.497 177.013 -0.516 RESID 53 (F): CA 61.517 61.517 60.912 0.605 RESID 53 (F): CB 39.103 39.103 39.212 -0.109 RESID 53 (F): H 8.291 8.291 8.232 0.059 RESID 54 (E): N 118.755 118.755 119.564 -0.809 RESID 54 (E): HA 3.690 3.690 3.861 -0.171 RESID 54 (E): C 179.450 179.450 179.332 0.118 RESID 54 (E): CA 59.846 59.846 59.942 -0.096 RESID 54 (E): CB 28.961 28.961 28.872 0.089 RESID 54 (E): H 8.613 8.613 8.786 -0.173 RESID 55 (R): N 119.023 119.023 118.130 0.893 RESID 55 (R): HA 4.007 4.007 4.006 0.001 RESID 55 (R): C 178.908 178.908 178.854 0.054 RESID 55 (R): CA 59.150 59.150 59.288 -0.138 RESID 55 (R): CB 29.846 29.846 30.099 -0.253 RESID 55 (R): H 8.006 8.006 7.693 0.313 RESID 56 (H): N 119.517 119.517 119.316 0.201 RESID 56 (H): HA 4.112 4.112 4.336 -0.224 RESID 56 (H): C 178.078 178.078 177.838 0.240 RESID 56 (H): CA 60.357 60.357 59.162 1.195 RESID 56 (H): CB 26.817 26.817 29.473 -2.656 RESID 56 (H): H 7.921 7.921 7.421 0.500 RESID 57 (V): N 121.280 121.280 120.710 0.570 RESID 57 (V): HA 3.444 3.444 3.508 -0.064 RESID 57 (V): C 177.845 177.845 178.241 -0.396 RESID 57 (V): CA 67.388 67.388 65.348 2.040 RESID 57 (V): CB 31.749 31.749 31.284 0.465 RESID 57 (V): H 8.131 8.131 7.901 0.230 RESID 58 (Q): N 115.274 115.274 117.716 -2.442 RESID 58 (Q): HA 3.998 3.998 4.348 -0.350 RESID 58 (Q): C 178.690 178.690 178.297 0.393 RESID 58 (Q): CA 57.951 57.951 58.466 -0.515 RESID 58 (Q): CB 28.260 28.260 28.219 0.041 RESID 58 (Q): H 7.745 7.745 8.421 -0.676 RESID 59 (T): N 112.271 112.271 111.037 1.234 RESID 59 (T): HA 4.078 4.078 4.129 -0.051 RESID 59 (T): C 176.280 176.280 175.799 0.481 RESID 59 (T): CA 65.185 65.185 65.270 -0.085 RESID 59 (T): CB 69.186 69.186 68.520 0.665 RESID 59 (T): H 7.658 7.658 8.057 -0.399 RESID 60 (H): N 117.387 117.387 119.857 -2.470 RESID 60 (H): HA 4.362 4.362 4.332 0.030 RESID 60 (H): C 175.307 175.307 176.212 -0.905 RESID 60 (H): CA 57.055 57.055 57.125 -0.070 RESID 60 (H): CB 28.186 28.186 29.567 -1.381 RESID 60 (H): H 7.226 7.226 7.477 -0.251 RESID 61 (F): N 118.105 118.105 116.841 1.264 RESID 61 (F): HA 4.647 4.647 4.414 0.233 RESID 61 (F): C 175.798 175.798 176.961 -1.163 RESID 61 (F): CA 57.751 57.751 59.957 -2.206 RESID 61 (F): CB 39.569 39.569 39.337 0.232 RESID 61 (F): H 7.601 7.601 7.236 0.365 RESID 62 (D): N 120.979 120.979 116.700 4.279 RESID 62 (D): HA 4.577 4.577 4.631 -0.054 RESID 62 (D): C 176.531 176.531 177.038 -0.507 RESID 62 (D): CA 54.888 54.888 55.876 -0.988 RESID 62 (D): CB 41.210 41.210 42.095 -0.885 RESID 62 (D): H 8.021 8.021 8.412 -0.391 RESID 63 (Q): N 120.043 120.043 113.518 6.525 RESID 63 (Q): HA 4.271 4.271 3.980 0.291 RESID 63 (Q): C 175.955 175.955 175.077 0.878 RESID 63 (Q): CA 56.147 56.147 57.139 -0.992 RESID 63 (Q): CB 29.184 29.184 26.580 2.604 RESID 63 (Q): H 8.274 8.274 8.088 0.186 RESID 64 (N): N 119.150 119.150 113.581 5.569 RESID 64 (N): HA 4.668 4.668 4.439 0.229 RESID 64 (N): C 175.159 175.159 175.476 -0.317 RESID 64 (N): CA 53.645 53.645 54.520 -0.875 RESID 64 (N): CB 38.855 38.855 37.652 1.203 RESID 64 (N): H 8.406 8.406 8.284 0.122 RESID 65 (V): N 119.684 119.684 113.540 6.144 RESID 65 (V): HA 4.039 4.039 3.601 0.438 RESID 65 (V): C 175.835 175.835 174.920 0.915 RESID 65 (V): CA 62.523 62.523 64.285 -1.762 RESID 65 (V): CB 32.584 32.584 30.956 1.628 RESID 65 (V): H 7.904 7.904 7.689 0.215 RESID 66 (L): N 124.819 124.819 122.219 2.600 RESID 66 (L): HA 4.267 4.267 4.550 -0.283 RESID 66 (L): C 176.316 176.316 175.360 0.956 RESID 66 (L): CA 54.899 54.899 54.322 0.577 RESID 66 (L): CB 42.404 42.404 40.632 1.772 RESID 66 (L): H 8.115 8.115 7.700 0.415 RESID 67 (N): N 119.012 119.012 121.482 -2.470 RESID 67 (N): HA 4.635 4.635 4.883 -0.248 RESID 67 (N): C 174.316 174.316 173.777 0.539 RESID 67 (N): CA 52.964 52.964 53.763 -0.799 RESID 67 (N): CB 39.576 39.576 39.450 0.126 RESID 67 (N): H 8.057 8.057 8.262 -0.205 RESID 68 (F): N 121.187 121.187 122.742 -1.555 RESID 68 (F): HA 4.654 4.654 4.696 -0.042 RESID 68 (F): C 174.610 174.610 174.654 -0.044 RESID 68 (F): CA 57.397 57.397 58.981 -1.584 RESID 68 (F): CB 39.724 39.724 39.578 0.146 RESID 68 (F): H 8.208 8.208 8.177 0.031 N HA C CA CB H RESID 3 (H): 0.417 0.476 0.004 -0.865 1.748 0.278 RESID 4 (M): 4.393 0.005 -0.426 -0.354 -0.020 0.367 RESID 5 (D): 1.055 -0.023 1.403 -0.963 2.300 0.405 RESID 6 (V): 1.151 -0.399 0.596 0.932 0.403 0.148 RESID 7 (H): 2.734 -0.175 -0.032 0.593 0.542 0.382 RESID 8 (K): 0.051 -0.009 -0.619 0.511 2.312 0.382 RESID 9 (K): 1.746 -0.399 -0.156 0.176 0.456 0.271 RESID 10 (C): 4.460 0.322 ----- 0.380 4.330 0.023 RESID 11 (P): ----- 0.207 0.923 -0.803 0.689 ----- RESID 12 (L): 7.389 -0.184 -0.673 0.258 0.967 1.895 RESID 13 (C): 3.129 0.370 -0.845 -1.202 0.749 -0.304 RESID 14 (E): -1.226 0.134 0.563 -0.160 1.945 -0.724 RESID 15 (L): 3.658 -0.539 -1.069 2.189 -0.028 0.807 RESID 16 (M): -4.104 0.192 0.232 -1.894 0.943 -0.515 RESID 17 (F): -3.612 -0.568 ----- 0.119 -0.141 -0.387 RESID 18 (P): ----- -0.424 ----- 0.690 -1.203 ----- RESID 19 (P): ----- -0.317 0.908 0.028 0.061 ----- RESID 20 (N): -2.153 -0.122 -0.372 0.330 -1.276 0.335 RESID 21 (Y): 0.727 -0.455 0.078 1.751 0.198 -0.008 RESID 22 (D): 4.929 -0.399 -0.406 2.275 -1.304 -0.604 RESID 23 (Q): 4.126 -0.280 0.262 -0.593 -1.038 0.018 RESID 24 (S): 1.901 -0.079 1.047 0.357 -0.961 0.010 RESID 25 (K): 1.722 -0.331 1.674 0.712 -0.280 0.104 RESID 26 (F): 1.868 -0.527 -0.160 1.393 -0.337 0.295 RESID 27 (E): 0.069 0.275 0.218 0.217 -0.631 -0.245 RESID 28 (E): 0.874 -0.007 1.275 0.615 0.618 -0.254 RESID 29 (H): -1.692 -0.262 1.230 2.279 -3.652 0.228 RESID 30 (V): 2.553 0.122 0.164 2.129 0.294 0.605 RESID 31 (E): -1.614 0.513 1.111 -0.207 -0.276 -0.207 RESID 32 (S): 3.952 -0.073 -0.573 0.524 -0.401 0.306 RESID 33 (H): -0.380 -0.136 -0.967 -1.025 -1.566 -0.668 RESID 34 (W): -0.026 -0.499 -0.950 2.310 0.715 0.189 RESID 35 (K): -1.611 0.127 -0.468 0.962 1.887 0.004 RESID 36 (V): -3.237 0.343 0.157 0.228 1.661 0.082 RESID 37 (C): 1.108 -0.391 ----- 0.909 2.303 0.111 RESID 38 (P): ----- 0.112 -0.001 -1.356 0.342 ----- RESID 39 (M): 3.780 -0.038 -0.658 -1.003 -1.656 1.090 RESID 40 (C): 0.674 0.440 -0.106 -0.316 2.902 0.007 RESID 41 (S): -0.226 -0.040 -0.324 0.741 1.192 -0.424 RESID 42 (E): 4.048 -0.525 -0.809 3.366 -1.461 0.313 RESID 43 (Q): -0.821 0.425 0.148 -0.807 0.931 -0.589 RESID 44 (F): -1.209 0.038 ----- -0.926 -0.080 0.419 RESID 45 (P): ----- -0.531 ----- -0.249 0.345 ----- RESID 46 (P): ----- -0.514 0.253 -0.458 -0.058 ----- RESID 47 (D): -3.018 -0.091 -0.482 -1.858 -1.250 -0.111 RESID 48 (Y): 1.200 -0.079 -0.174 -0.464 1.198 -0.015 RESID 49 (D): 0.283 -0.328 -0.109 0.832 -0.767 -0.195 RESID 50 (Q): 3.853 -0.151 -0.265 0.205 -0.504 0.092 RESID 51 (Q): -2.416 0.096 0.712 0.062 0.055 -0.266 RESID 52 (V): 3.140 -0.117 1.270 0.888 0.998 -0.059 RESID 53 (F): 0.776 -0.429 -0.516 0.605 -0.109 0.059 RESID 54 (E): -0.809 -0.171 0.118 -0.096 0.089 -0.173 RESID 55 (R): 0.893 0.001 0.054 -0.138 -0.253 0.313 RESID 56 (H): 0.201 -0.224 0.240 1.195 -2.656 0.500 RESID 57 (V): 0.570 -0.064 -0.396 2.040 0.465 0.230 RESID 58 (Q): -2.442 -0.350 0.393 -0.515 0.041 -0.676 RESID 59 (T): 1.234 -0.051 0.481 -0.085 0.665 -0.399 RESID 60 (H): -2.470 0.030 -0.905 -0.070 -1.381 -0.251 RESID 61 (F): 1.264 0.233 -1.163 -2.206 0.232 0.365 RESID 62 (D): 4.279 -0.054 -0.507 -0.988 -0.885 -0.391 RESID 63 (Q): 6.525 0.291 0.878 -0.992 2.604 0.186 RESID 64 (N): 5.569 0.229 -0.317 -0.875 1.203 0.122 RESID 65 (V): 6.144 0.438 0.915 -1.762 1.628 0.215 RESID 66 (L): 2.600 -0.283 0.956 0.577 1.772 0.415 RESID 67 (N): -2.470 -0.248 0.539 -0.799 0.126 -0.205 RESID 68 (F): -1.555 -0.042 -0.044 -1.584 0.146 0.031 DATA CS_STAT_INFO N RMS: 2.881 ppm Count: 60 Average Difference: -1.066 +/- 2.699 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 67 Average Difference: 0.080 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.683 ppm Count: 61 Average Difference: -0.069 +/- 0.685 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 67 Average Difference: -0.111 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 67 Average Difference: -0.274 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 60 Average Difference: -0.066 +/- 0.439 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.836 -0.405 RESID 2 (P): C 176.542 176.542 175.975 0.567 RESID 2 (P): CA 62.968 62.968 62.732 0.236 RESID 2 (P): CB 32.299 32.299 30.789 1.510 RESID 3 (H): N 119.528 119.528 123.636 -4.108 RESID 3 (H): HA 4.643 4.643 4.517 0.126 RESID 3 (H): C 174.598 174.598 174.699 -0.101 RESID 3 (H): CA 55.726 55.726 56.864 -1.139 RESID 3 (H): CB 29.495 29.495 30.892 -1.397 RESID 3 (H): H 8.651 8.651 8.537 0.114 RESID 4 (M): N 122.541 122.541 119.885 2.656 RESID 4 (M): HA 4.474 4.474 4.548 -0.074 RESID 4 (M): C 175.419 175.419 173.996 1.423 RESID 4 (M): CA 55.207 55.207 55.469 -0.262 RESID 4 (M): CB 33.158 33.158 34.112 -0.954 RESID 4 (M): H 8.403 8.403 8.117 0.286 RESID 5 (D): N 122.333 122.333 125.663 -3.330 RESID 5 (D): HA 4.625 4.625 4.774 -0.149 RESID 5 (D): C 175.734 175.734 174.703 1.031 RESID 5 (D): CA 54.259 54.259 53.659 0.600 RESID 5 (D): CB 41.323 41.323 43.359 -2.036 RESID 5 (D): H 8.513 8.513 8.222 0.291 RESID 6 (V): N 118.762 118.762 119.192 -0.430 RESID 6 (V): HA 4.145 4.145 4.282 -0.137 RESID 6 (V): C 175.686 175.686 174.559 1.127 RESID 6 (V): CA 61.855 61.855 61.309 0.546 RESID 6 (V): CB 32.997 32.997 31.204 1.793 RESID 6 (V): H 8.011 8.011 8.084 -0.073 RESID 7 (H): N 121.430 121.430 120.242 1.188 RESID 7 (H): HA 4.499 4.499 4.574 -0.075 RESID 7 (H): C 174.456 174.456 175.012 -0.556 RESID 7 (H): CA 56.097 56.097 56.830 -0.732 RESID 7 (H): CB 30.624 30.624 30.130 0.494 RESID 7 (H): H 8.323 8.323 8.586 -0.263 RESID 8 (K): N 122.591 122.591 120.502 2.089 RESID 8 (K): HA 4.321 4.321 4.615 -0.294 RESID 8 (K): C 174.443 174.443 175.176 -0.733 RESID 8 (K): CA 55.896 55.896 54.885 1.011 RESID 8 (K): CB 33.984 33.984 30.941 3.043 RESID 8 (K): H 8.515 8.515 8.303 0.212 RESID 9 (K): N 124.787 124.787 122.084 2.703 RESID 9 (K): HA 5.178 5.178 5.172 0.006 RESID 9 (K): C 176.374 176.374 176.266 0.108 RESID 9 (K): CA 54.570 54.570 54.851 -0.281 RESID 9 (K): CB 35.487 35.487 34.647 0.841 RESID 9 (K): H 8.383 8.383 8.344 0.039 RESID 10 (C): N 129.698 129.698 124.060 5.638 RESID 10 (C): HA 4.816 4.816 4.618 0.198 RESID 10 (C): CA 57.960 57.960 57.821 0.139 RESID 10 (C): CB 30.731 30.731 26.896 3.835 RESID 10 (C): H 8.999 8.999 8.805 0.194 RESID 11 (P): HA 4.582 4.582 4.552 0.030 RESID 11 (P): C 177.219 177.219 176.071 1.148 RESID 11 (P): CA 64.201 64.201 64.499 -0.298 RESID 11 (P): CB 32.321 32.321 31.527 0.794 RESID 12 (L): N 121.846 121.846 116.937 4.909 RESID 12 (L): HA 4.406 4.406 4.368 0.038 RESID 12 (L): C 176.492 176.492 176.843 -0.351 RESID 12 (L): CA 55.144 55.144 55.046 0.098 RESID 12 (L): CB 43.242 43.242 42.097 1.145 RESID 12 (L): H 9.347 9.347 8.068 1.279 RESID 13 (C): N 119.509 119.509 114.835 4.674 RESID 13 (C): HA 4.941 4.941 4.767 0.174 RESID 13 (C): C 173.792 173.792 174.240 -0.448 RESID 13 (C): CA 58.541 58.541 58.434 0.108 RESID 13 (C): CB 30.889 30.889 29.575 1.314 RESID 13 (C): H 7.879 7.879 7.653 0.226 RESID 14 (E): N 114.443 114.443 119.374 -4.931 RESID 14 (E): HA 4.164 4.164 4.262 -0.098 RESID 14 (E): C 175.831 175.831 175.839 -0.008 RESID 14 (E): CA 57.399 57.399 55.790 1.609 RESID 14 (E): CB 28.737 28.737 30.187 -1.450 RESID 14 (E): H 8.112 8.112 8.227 -0.115 RESID 15 (L): N 124.338 124.338 124.034 0.304 RESID 15 (L): HA 3.868 3.868 4.147 -0.279 RESID 15 (L): C 174.900 174.900 175.792 -0.892 RESID 15 (L): CA 57.105 57.105 55.900 1.206 RESID 15 (L): CB 43.170 43.170 42.948 0.222 RESID 15 (L): H 8.403 8.403 7.620 0.783 RESID 16 (M): N 121.138 121.138 124.722 -3.584 RESID 16 (M): HA 4.964 4.964 4.694 0.270 RESID 16 (M): C 175.457 175.457 175.989 -0.532 RESID 16 (M): CA 53.699 53.699 55.612 -1.913 RESID 16 (M): CB 34.779 34.779 33.566 1.213 RESID 16 (M): H 7.738 7.738 8.282 -0.544 RESID 17 (F): N 122.417 122.417 122.858 -0.441 RESID 17 (F): HA 4.534 4.534 4.986 -0.452 RESID 17 (F): CA 55.570 55.570 55.661 -0.091 RESID 17 (F): CB 39.801 39.801 39.636 0.165 RESID 17 (F): H 8.868 8.868 9.023 -0.155 RESID 18 (P): HA 4.557 4.557 4.980 -0.423 RESID 18 (P): CA 61.596 61.596 60.721 0.875 RESID 18 (P): CB 31.065 31.065 31.791 -0.726 RESID 19 (P): HA 4.221 4.221 4.521 -0.300 RESID 19 (P): C 176.899 176.899 175.770 1.129 RESID 19 (P): CA 64.173 64.173 63.805 0.368 RESID 19 (P): CB 31.830 31.830 30.357 1.473 RESID 20 (N): N 113.731 113.731 117.570 -3.839 RESID 20 (N): HA 4.561 4.561 4.779 -0.218 RESID 20 (N): C 174.737 174.737 174.557 0.180 RESID 20 (N): CA 52.884 52.884 53.312 -0.428 RESID 20 (N): CB 37.271 37.271 40.431 -3.160 RESID 20 (N): H 8.330 8.330 8.443 -0.113 RESID 21 (Y): N 121.548 121.548 120.117 1.431 RESID 21 (Y): HA 4.204 4.204 4.769 -0.565 RESID 21 (Y): C 174.916 174.916 174.389 0.527 RESID 21 (Y): CA 58.941 58.941 56.694 2.247 RESID 21 (Y): CB 39.454 39.454 39.673 -0.219 RESID 21 (Y): H 7.666 7.666 7.624 0.042 RESID 22 (D): N 126.191 126.191 121.589 4.602 RESID 22 (D): HA 4.264 4.264 4.571 -0.307 RESID 22 (D): C 176.536 176.536 176.649 -0.113 RESID 22 (D): CA 54.927 54.927 52.671 2.256 RESID 22 (D): CB 42.327 42.327 43.035 -0.708 RESID 22 (D): H 7.832 7.832 8.515 -0.683 RESID 23 (Q): N 127.794 127.794 123.604 4.190 RESID 23 (Q): HA 3.990 3.990 4.151 -0.161 RESID 23 (Q): C 178.011 178.011 178.181 -0.170 RESID 23 (Q): CA 58.955 58.955 59.102 -0.146 RESID 23 (Q): CB 27.982 27.982 28.708 -0.726 RESID 23 (Q): H 8.891 8.891 8.841 0.050 RESID 24 (S): N 115.542 115.542 114.947 0.595 RESID 24 (S): HA 4.298 4.298 4.574 -0.276 RESID 24 (S): C 177.419 177.419 176.290 1.129 RESID 24 (S): CA 61.975 61.975 61.664 0.311 RESID 24 (S): CB 61.975 61.975 63.048 -1.073 RESID 24 (S): H 8.479 8.479 8.987 -0.508 RESID 25 (K): N 123.099 123.099 123.128 -0.029 RESID 25 (K): HA 4.179 4.179 4.299 -0.120 RESID 25 (K): C 180.064 180.064 178.857 1.207 RESID 25 (K): CA 58.305 58.305 58.894 -0.589 RESID 25 (K): CB 31.671 31.671 32.289 -0.618 RESID 25 (K): H 7.734 7.734 7.605 0.129 RESID 26 (F): N 123.746 123.746 121.003 2.743 RESID 26 (F): HA 3.850 3.850 3.816 0.034 RESID 26 (F): C 176.469 176.469 176.891 -0.422 RESID 26 (F): CA 61.759 61.759 61.841 -0.082 RESID 26 (F): CB 39.163 39.163 38.898 0.265 RESID 26 (F): H 8.414 8.414 8.514 -0.100 RESID 27 (E): N 118.957 118.957 118.429 0.528 RESID 27 (E): HA 3.741 3.741 3.852 -0.111 RESID 27 (E): C 178.777 178.777 178.841 -0.064 RESID 27 (E): CA 59.617 59.617 59.551 0.066 RESID 27 (E): CB 28.682 28.682 29.267 -0.585 RESID 27 (E): H 8.497 8.497 7.791 0.706 RESID 28 (E): N 118.812 118.812 119.615 -0.803 RESID 28 (E): HA 3.921 3.921 3.898 0.023 RESID 28 (E): C 179.241 179.241 178.230 1.011 RESID 28 (E): CA 59.245 59.245 59.369 -0.124 RESID 28 (E): CB 29.759 29.759 29.444 0.315 RESID 28 (E): H 7.967 7.967 8.250 -0.283 RESID 29 (H): N 118.117 118.117 119.771 -1.654 RESID 29 (H): HA 4.143 4.143 4.229 -0.086 RESID 29 (H): C 178.484 178.484 177.534 0.950 RESID 29 (H): CA 60.355 60.355 58.699 1.657 RESID 29 (H): CB 27.061 27.061 30.261 -3.200 RESID 29 (H): H 7.791 7.791 7.658 0.133 RESID 30 (V): N 122.416 122.416 119.668 2.748 RESID 30 (V): HA 3.408 3.408 3.569 -0.161 RESID 30 (V): C 178.303 178.303 177.587 0.716 RESID 30 (V): CA 67.875 67.875 66.632 1.242 RESID 30 (V): CB 31.767 31.767 31.449 0.318 RESID 30 (V): H 8.202 8.202 7.665 0.537 RESID 31 (E): N 115.746 115.746 118.554 -2.808 RESID 31 (E): HA 3.725 3.725 2.623 1.101 RESID 31 (E): C 178.071 178.071 178.266 -0.195 RESID 31 (E): CA 58.027 58.027 58.072 -0.045 RESID 31 (E): CB 28.771 28.771 28.895 -0.124 RESID 31 (E): H 7.969 7.969 8.390 -0.421 RESID 32 (S): N 115.845 115.845 113.526 2.319 RESID 32 (S): HA 4.223 4.223 4.294 -0.071 RESID 32 (S): C 174.855 174.855 175.134 -0.279 RESID 32 (S): CA 60.645 60.645 60.505 0.140 RESID 32 (S): CB 62.815 62.815 63.315 -0.500 RESID 32 (S): H 7.584 7.584 7.584 -0.000 RESID 33 (H): N 118.635 118.635 119.241 -0.606 RESID 33 (H): HA 4.449 4.449 4.464 -0.015 RESID 33 (H): C 175.524 175.524 175.707 -0.183 RESID 33 (H): CA 57.026 57.026 58.707 -1.681 RESID 33 (H): CB 29.303 29.303 30.684 -1.381 RESID 33 (H): H 7.286 7.286 7.619 -0.333 RESID 34 (W): N 121.219 121.219 119.182 2.037 RESID 34 (W): HA 4.336 4.336 4.993 -0.657 RESID 34 (W): C 175.644 175.644 176.760 -1.116 RESID 34 (W): CA 58.324 58.324 55.487 2.837 RESID 34 (W): CB 29.262 29.262 28.316 0.946 RESID 34 (W): H 7.949 7.949 7.248 0.701 RESID 35 (K): N 122.872 122.872 123.929 -1.057 RESID 35 (K): HA 4.340 4.340 3.991 0.349 RESID 35 (K): C 175.286 175.286 175.854 -0.568 RESID 35 (K): CA 55.606 55.606 54.759 0.847 RESID 35 (K): CB 33.385 33.385 30.899 2.486 RESID 35 (K): H 8.581 8.581 8.524 0.057 RESID 36 (V): N 122.386 122.386 125.890 -3.504 RESID 36 (V): HA 4.931 4.931 4.710 0.221 RESID 36 (V): C 176.320 176.320 176.179 0.141 RESID 36 (V): CA 60.355 60.355 60.834 -0.479 RESID 36 (V): CB 34.607 34.607 33.536 1.071 RESID 36 (V): H 8.313 8.313 8.131 0.182 RESID 37 (C): N 130.378 130.378 129.613 0.765 RESID 37 (C): HA 4.904 4.904 5.078 -0.174 RESID 37 (C): CA 57.460 57.460 56.590 0.870 RESID 37 (C): CB 30.638 30.638 28.114 2.524 RESID 37 (C): H 9.165 9.165 9.380 -0.215 RESID 38 (P): HA 4.583 4.583 4.395 0.188 RESID 38 (P): C 176.933 176.933 176.923 0.010 RESID 38 (P): CA 64.220 64.220 65.917 -1.697 RESID 38 (P): CB 32.315 32.315 31.897 0.418 RESID 39 (M): N 119.180 119.180 115.358 3.822 RESID 39 (M): HA 4.534 4.534 4.303 0.231 RESID 39 (M): C 176.454 176.454 177.705 -1.251 RESID 39 (M): CA 55.971 55.971 57.509 -1.538 RESID 39 (M): CB 32.539 32.539 32.240 0.299 RESID 39 (M): H 9.054 9.054 8.042 1.012 RESID 40 (C): N 118.414 118.414 115.244 3.170 RESID 40 (C): HA 5.023 5.023 4.572 0.451 RESID 40 (C): C 175.288 175.288 175.489 -0.201 RESID 40 (C): CA 58.570 58.570 58.560 0.010 RESID 40 (C): CB 31.701 31.701 27.019 4.682 RESID 40 (C): H 8.096 8.096 8.073 0.023 RESID 41 (S): N 113.638 113.638 113.224 0.414 RESID 41 (S): HA 4.291 4.291 4.222 0.069 RESID 41 (S): C 173.193 173.193 173.138 0.055 RESID 41 (S): CA 60.401 60.401 59.539 0.862 RESID 41 (S): CB 62.177 62.177 61.806 0.371 RESID 41 (S): H 7.916 7.916 8.595 -0.679 RESID 42 (E): N 124.849 124.849 119.914 4.935 RESID 42 (E): HA 3.919 3.919 4.491 -0.572 RESID 42 (E): C 174.373 174.373 175.110 -0.737 RESID 42 (E): CA 58.350 58.350 55.116 3.234 RESID 42 (E): CB 29.652 29.652 31.805 -2.152 RESID 42 (E): H 8.483 8.483 7.943 0.540 RESID 43 (Q): N 122.061 122.061 122.503 -0.442 RESID 43 (Q): HA 5.042 5.042 4.684 0.358 RESID 43 (Q): C 175.251 175.251 175.061 0.190 RESID 43 (Q): CA 54.394 54.394 54.766 -0.372 RESID 43 (Q): CB 31.222 31.222 30.619 0.603 RESID 43 (Q): H 8.047 8.047 8.593 -0.546 RESID 44 (F): N 122.827 122.827 124.035 -1.208 RESID 44 (F): HA 4.678 4.678 4.688 -0.010 RESID 44 (F): CA 54.994 54.994 55.629 -0.635 RESID 44 (F): CB 39.908 39.908 39.402 0.506 RESID 44 (F): H 9.312 9.312 8.820 0.492 RESID 45 (P): HA 3.531 3.531 4.269 -0.738 RESID 45 (P): CA 61.211 61.211 61.874 -0.663 RESID 45 (P): CB 30.889 30.889 31.203 -0.314 RESID 46 (P): HA 4.164 4.164 4.559 -0.395 RESID 46 (P): C 176.621 176.621 176.954 -0.333 RESID 46 (P): CA 64.451 64.451 65.150 -0.699 RESID 46 (P): CB 31.890 31.890 31.752 0.138 RESID 47 (D): N 113.411 113.411 114.170 -0.759 RESID 47 (D): HA 4.476 4.476 4.473 0.003 RESID 47 (D): C 175.831 175.831 175.302 0.529 RESID 47 (D): CA 52.883 52.883 53.699 -0.816 RESID 47 (D): CB 39.551 39.551 40.105 -0.554 RESID 47 (D): H 8.028 8.028 8.402 -0.374 RESID 48 (Y): N 122.527 122.527 122.624 -0.097 RESID 48 (Y): HA 4.203 4.203 4.301 -0.098 RESID 48 (Y): C 175.189 175.189 174.394 0.795 RESID 48 (Y): CA 58.809 58.809 59.039 -0.230 RESID 48 (Y): CB 39.307 39.307 39.173 0.134 RESID 48 (Y): H 7.812 7.812 7.642 0.170 RESID 49 (D): N 125.426 125.426 125.996 -0.570 RESID 49 (D): HA 4.309 4.309 4.619 -0.310 RESID 49 (D): C 176.996 176.996 177.081 -0.085 RESID 49 (D): CA 54.877 54.877 54.035 0.842 RESID 49 (D): CB 42.305 42.305 43.258 -0.953 RESID 49 (D): H 8.012 8.012 8.306 -0.294 RESID 50 (Q): N 126.958 126.958 123.207 3.751 RESID 50 (Q): HA 3.989 3.989 4.130 -0.141 RESID 50 (Q): C 177.779 177.779 178.300 -0.521 RESID 50 (Q): CA 58.918 58.918 60.245 -1.327 RESID 50 (Q): CB 28.258 28.258 28.779 -0.521 RESID 50 (Q): H 8.873 8.873 8.921 -0.048 RESID 51 (Q): N 117.767 117.767 118.094 -0.327 RESID 51 (Q): HA 4.153 4.153 4.114 0.039 RESID 51 (Q): C 179.003 179.003 178.345 0.658 RESID 51 (Q): CA 59.130 59.130 58.943 0.187 RESID 51 (Q): CB 28.370 28.370 28.755 -0.384 RESID 51 (Q): H 8.425 8.425 8.299 0.126 RESID 52 (V): N 122.144 122.144 119.736 2.408 RESID 52 (V): HA 3.563 3.563 3.672 -0.109 RESID 52 (V): C 179.252 179.252 178.098 1.154 RESID 52 (V): CA 66.530 66.530 65.587 0.943 RESID 52 (V): CB 31.615 31.615 30.839 0.776 RESID 52 (V): H 7.864 7.864 7.497 0.367 RESID 53 (F): N 122.104 122.104 122.378 -0.274 RESID 53 (F): HA 3.776 3.776 4.237 -0.461 RESID 53 (F): C 176.497 176.497 177.015 -0.518 RESID 53 (F): CA 61.517 61.517 61.205 0.312 RESID 53 (F): CB 39.103 39.103 39.120 -0.017 RESID 53 (F): H 8.291 8.291 8.790 -0.499 RESID 54 (E): N 118.755 118.755 119.622 -0.867 RESID 54 (E): HA 3.690 3.690 3.683 0.007 RESID 54 (E): C 179.450 179.450 179.018 0.432 RESID 54 (E): CA 59.846 59.846 59.487 0.359 RESID 54 (E): CB 28.961 28.961 29.217 -0.256 RESID 54 (E): H 8.613 8.613 8.819 -0.206 RESID 55 (R): N 119.023 119.023 119.050 -0.027 RESID 55 (R): HA 4.007 4.007 4.045 -0.038 RESID 55 (R): C 178.908 178.908 178.785 0.123 RESID 55 (R): CA 59.150 59.150 58.792 0.358 RESID 55 (R): CB 29.846 29.846 29.603 0.243 RESID 55 (R): H 8.006 8.006 8.527 -0.521 RESID 56 (H): N 119.517 119.517 119.297 0.220 RESID 56 (H): HA 4.112 4.112 4.386 -0.274 RESID 56 (H): C 178.078 178.078 177.868 0.210 RESID 56 (H): CA 60.357 60.357 59.311 1.046 RESID 56 (H): CB 26.817 26.817 29.607 -2.790 RESID 56 (H): H 7.921 7.921 7.523 0.398 RESID 57 (V): N 121.280 121.280 120.389 0.891 RESID 57 (V): HA 3.444 3.444 3.577 -0.133 RESID 57 (V): C 177.845 177.845 178.761 -0.916 RESID 57 (V): CA 67.388 67.388 66.044 1.344 RESID 57 (V): CB 31.749 31.749 30.642 1.107 RESID 57 (V): H 8.131 8.131 8.157 -0.026 RESID 58 (Q): N 115.274 115.274 118.684 -3.410 RESID 58 (Q): HA 3.998 3.998 4.231 -0.233 RESID 58 (Q): C 178.690 178.690 178.542 0.148 RESID 58 (Q): CA 57.951 57.951 58.681 -0.730 RESID 58 (Q): CB 28.260 28.260 28.120 0.140 RESID 58 (Q): H 7.745 7.745 8.672 -0.927 RESID 59 (T): N 112.271 112.271 111.784 0.487 RESID 59 (T): HA 4.078 4.078 4.040 0.038 RESID 59 (T): C 176.280 176.280 176.730 -0.450 RESID 59 (T): CA 65.185 65.185 65.897 -0.712 RESID 59 (T): CB 69.186 69.186 68.516 0.670 RESID 59 (T): H 7.658 7.658 7.779 -0.121 RESID 60 (H): N 117.387 117.387 119.749 -2.362 RESID 60 (H): HA 4.362 4.362 4.296 0.066 RESID 60 (H): C 175.307 175.307 176.084 -0.777 RESID 60 (H): CA 57.055 57.055 58.548 -1.493 RESID 60 (H): CB 28.186 28.186 29.822 -1.636 RESID 60 (H): H 7.226 7.226 7.888 -0.662 RESID 61 (F): N 118.105 118.105 116.768 1.337 RESID 61 (F): HA 4.647 4.647 4.566 0.081 RESID 61 (F): C 175.798 175.798 176.590 -0.792 RESID 61 (F): CA 57.751 57.751 59.224 -1.473 RESID 61 (F): CB 39.569 39.569 40.102 -0.533 RESID 61 (F): H 7.601 7.601 7.753 -0.152 RESID 62 (D): N 120.979 120.979 118.022 2.957 RESID 62 (D): HA 4.577 4.577 4.568 0.009 RESID 62 (D): C 176.531 176.531 177.200 -0.669 RESID 62 (D): CA 54.888 54.888 56.415 -1.527 RESID 62 (D): CB 41.210 41.210 42.586 -1.376 RESID 62 (D): H 8.021 8.021 8.318 -0.297 RESID 63 (Q): N 120.043 120.043 118.337 1.706 RESID 63 (Q): HA 4.271 4.271 3.886 0.385 RESID 63 (Q): C 175.955 175.955 175.715 0.240 RESID 63 (Q): CA 56.147 56.147 57.534 -1.387 RESID 63 (Q): CB 29.184 29.184 27.226 1.958 RESID 63 (Q): H 8.274 8.274 8.427 -0.153 RESID 64 (N): N 119.150 119.150 115.860 3.290 RESID 64 (N): HA 4.668 4.668 4.416 0.252 RESID 64 (N): C 175.159 175.159 174.488 0.671 RESID 64 (N): CA 53.645 53.645 53.992 -0.347 RESID 64 (N): CB 38.855 38.855 37.771 1.084 RESID 64 (N): H 8.406 8.406 8.387 0.019 RESID 65 (V): N 119.684 119.684 117.239 2.445 RESID 65 (V): HA 4.039 4.039 3.656 0.383 RESID 65 (V): C 175.835 175.835 175.247 0.588 RESID 65 (V): CA 62.523 62.523 63.501 -0.978 RESID 65 (V): CB 32.584 32.584 29.884 2.700 RESID 65 (V): H 7.904 7.904 7.982 -0.078 RESID 66 (L): N 124.819 124.819 120.614 4.205 RESID 66 (L): HA 4.267 4.267 4.029 0.238 RESID 66 (L): C 176.316 176.316 176.074 0.242 RESID 66 (L): CA 54.899 54.899 55.680 -0.781 RESID 66 (L): CB 42.404 42.404 41.576 0.828 RESID 66 (L): H 8.115 8.115 8.090 0.025 RESID 67 (N): N 119.012 119.012 116.686 2.326 RESID 67 (N): HA 4.635 4.635 4.532 0.103 RESID 67 (N): C 174.316 174.316 175.308 -0.992 RESID 67 (N): CA 52.964 52.964 53.605 -0.641 RESID 67 (N): CB 39.576 39.576 38.717 0.859 RESID 67 (N): H 8.057 8.057 8.792 -0.735 RESID 68 (F): N 121.187 121.187 120.128 1.059 RESID 68 (F): HA 4.654 4.654 4.761 -0.107 RESID 68 (F): C 174.610 174.610 176.298 -1.688 RESID 68 (F): CA 57.397 57.397 58.572 -1.175 RESID 68 (F): CB 39.724 39.724 39.108 0.616 RESID 68 (F): H 8.208 8.208 8.394 -0.186 N HA C CA CB H RESID 3 (H): -4.108 0.126 -0.101 -1.139 -1.397 0.114 RESID 4 (M): 2.656 -0.074 1.423 -0.262 -0.954 0.286 RESID 5 (D): -3.330 -0.149 1.031 0.600 -2.036 0.291 RESID 6 (V): -0.430 -0.137 1.127 0.546 1.793 -0.073 RESID 7 (H): 1.188 -0.075 -0.556 -0.732 0.494 -0.263 RESID 8 (K): 2.089 -0.294 -0.733 1.011 3.043 0.212 RESID 9 (K): 2.703 0.006 0.108 -0.281 0.841 0.039 RESID 10 (C): 5.638 0.198 ----- 0.139 3.835 0.194 RESID 11 (P): ----- 0.030 1.148 -0.298 0.794 ----- RESID 12 (L): 4.909 0.038 -0.351 0.098 1.145 1.279 RESID 13 (C): 4.674 0.174 -0.448 0.108 1.314 0.226 RESID 14 (E): -4.931 -0.098 -0.008 1.609 -1.450 -0.115 RESID 15 (L): 0.304 -0.279 -0.892 1.206 0.222 0.783 RESID 16 (M): -3.584 0.270 -0.532 -1.913 1.213 -0.544 RESID 17 (F): -0.441 -0.452 ----- -0.091 0.165 -0.155 RESID 18 (P): ----- -0.423 ----- 0.875 -0.726 ----- RESID 19 (P): ----- -0.300 1.129 0.368 1.473 ----- RESID 20 (N): -3.839 -0.218 0.180 -0.428 -3.160 -0.113 RESID 21 (Y): 1.431 -0.565 0.527 2.247 -0.219 0.042 RESID 22 (D): 4.602 -0.307 -0.113 2.256 -0.708 -0.683 RESID 23 (Q): 4.190 -0.161 -0.170 -0.146 -0.726 0.050 RESID 24 (S): 0.595 -0.276 1.129 0.311 -1.073 -0.508 RESID 25 (K): -0.029 -0.120 1.207 -0.589 -0.618 0.129 RESID 26 (F): 2.743 0.034 -0.422 -0.082 0.265 -0.100 RESID 27 (E): 0.528 -0.111 -0.064 0.066 -0.585 0.706 RESID 28 (E): -0.803 0.023 1.011 -0.124 0.315 -0.283 RESID 29 (H): -1.654 -0.086 0.950 1.657 -3.200 0.133 RESID 30 (V): 2.748 -0.161 0.716 1.242 0.318 0.537 RESID 31 (E): -2.808 1.101 -0.195 -0.045 -0.124 -0.421 RESID 32 (S): 2.319 -0.071 -0.279 0.140 -0.500 -0.000 RESID 33 (H): -0.606 -0.015 -0.183 -1.681 -1.381 -0.333 RESID 34 (W): 2.037 -0.657 -1.116 2.837 0.946 0.701 RESID 35 (K): -1.057 0.349 -0.568 0.847 2.486 0.057 RESID 36 (V): -3.504 0.221 0.141 -0.479 1.071 0.182 RESID 37 (C): 0.765 -0.174 ----- 0.870 2.524 -0.215 RESID 38 (P): ----- 0.188 0.010 -1.697 0.418 ----- RESID 39 (M): 3.822 0.231 -1.251 -1.538 0.299 1.012 RESID 40 (C): 3.170 0.451 -0.201 0.010 4.682 0.023 RESID 41 (S): 0.414 0.069 0.055 0.862 0.371 -0.679 RESID 42 (E): 4.935 -0.572 -0.737 3.234 -2.152 0.540 RESID 43 (Q): -0.442 0.358 0.190 -0.372 0.603 -0.546 RESID 44 (F): -1.208 -0.010 ----- -0.635 0.506 0.492 RESID 45 (P): ----- -0.738 ----- -0.663 -0.314 ----- RESID 46 (P): ----- -0.395 -0.333 -0.699 0.138 ----- RESID 47 (D): -0.759 0.003 0.529 -0.816 -0.554 -0.374 RESID 48 (Y): -0.097 -0.098 0.795 -0.230 0.134 0.170 RESID 49 (D): -0.570 -0.310 -0.085 0.842 -0.953 -0.294 RESID 50 (Q): 3.751 -0.141 -0.521 -1.327 -0.521 -0.048 RESID 51 (Q): -0.327 0.039 0.658 0.187 -0.384 0.126 RESID 52 (V): 2.408 -0.109 1.154 0.943 0.776 0.367 RESID 53 (F): -0.274 -0.461 -0.518 0.312 -0.017 -0.499 RESID 54 (E): -0.867 0.007 0.432 0.359 -0.256 -0.206 RESID 55 (R): -0.027 -0.038 0.123 0.358 0.243 -0.521 RESID 56 (H): 0.220 -0.274 0.210 1.046 -2.790 0.398 RESID 57 (V): 0.891 -0.133 -0.916 1.344 1.107 -0.026 RESID 58 (Q): -3.410 -0.233 0.148 -0.730 0.140 -0.927 RESID 59 (T): 0.487 0.038 -0.450 -0.712 0.670 -0.121 RESID 60 (H): -2.362 0.066 -0.777 -1.493 -1.636 -0.662 RESID 61 (F): 1.337 0.081 -0.792 -1.473 -0.533 -0.152 RESID 62 (D): 2.957 0.009 -0.669 -1.527 -1.376 -0.297 RESID 63 (Q): 1.706 0.385 0.240 -1.387 1.958 -0.153 RESID 64 (N): 3.290 0.252 0.671 -0.347 1.084 0.019 RESID 65 (V): 2.445 0.383 0.588 -0.978 2.700 -0.078 RESID 66 (L): 4.205 0.238 0.242 -0.781 0.828 0.025 RESID 67 (N): 2.326 0.103 -0.992 -0.641 0.859 -0.735 RESID 68 (F): 1.059 -0.107 -1.688 -1.175 0.616 -0.186 DATA CS_STAT_INFO N RMS: 2.630 ppm Count: 60 Average Difference: -0.735 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 67 Average Difference: 0.056 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.704 ppm Count: 61 Average Difference: -0.029 +/- 0.709 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 67 Average Difference: -0.019 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.477 ppm Count: 67 Average Difference: -0.202 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 60 Average Difference: 0.020 +/- 0.431 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.370 0.061 RESID 2 (P): C 176.542 176.542 176.443 0.099 RESID 2 (P): CA 62.968 62.968 63.688 -0.720 RESID 2 (P): CB 32.299 32.299 32.161 0.138 RESID 3 (H): N 119.528 119.528 120.075 -0.547 RESID 3 (H): HA 4.643 4.643 4.627 0.016 RESID 3 (H): C 174.598 174.598 174.028 0.570 RESID 3 (H): CA 55.726 55.726 55.970 -0.244 RESID 3 (H): CB 29.495 29.495 29.529 -0.034 RESID 3 (H): H 8.651 8.651 8.130 0.521 RESID 4 (M): N 122.541 122.541 128.816 -6.275 RESID 4 (M): HA 4.474 4.474 4.279 0.195 RESID 4 (M): C 175.419 175.419 173.432 1.987 RESID 4 (M): CA 55.207 55.207 54.992 0.215 RESID 4 (M): CB 33.158 33.158 34.202 -1.044 RESID 4 (M): H 8.403 8.403 8.349 0.054 RESID 5 (D): N 122.333 122.333 123.550 -1.217 RESID 5 (D): HA 4.625 4.625 4.584 0.041 RESID 5 (D): C 175.734 175.734 173.771 1.963 RESID 5 (D): CA 54.259 54.259 53.756 0.503 RESID 5 (D): CB 41.323 41.323 43.911 -2.588 RESID 5 (D): H 8.513 8.513 8.111 0.402 RESID 6 (V): N 118.762 118.762 120.318 -1.556 RESID 6 (V): HA 4.145 4.145 4.164 -0.019 RESID 6 (V): C 175.686 175.686 174.174 1.512 RESID 6 (V): CA 61.855 61.855 61.559 0.296 RESID 6 (V): CB 32.997 32.997 31.964 1.033 RESID 6 (V): H 8.011 8.011 7.642 0.369 RESID 7 (H): N 121.430 121.430 119.239 2.191 RESID 7 (H): HA 4.499 4.499 4.678 -0.179 RESID 7 (H): C 174.456 174.456 175.992 -1.536 RESID 7 (H): CA 56.097 56.097 57.355 -1.258 RESID 7 (H): CB 30.624 30.624 31.209 -0.585 RESID 7 (H): H 8.323 8.323 8.804 -0.481 RESID 8 (K): N 122.591 122.591 120.834 1.757 RESID 8 (K): HA 4.321 4.321 4.643 -0.322 RESID 8 (K): C 174.443 174.443 174.942 -0.499 RESID 8 (K): CA 55.896 55.896 54.780 1.116 RESID 8 (K): CB 33.984 33.984 31.567 2.417 RESID 8 (K): H 8.515 8.515 8.331 0.184 RESID 9 (K): N 124.787 124.787 121.024 3.763 RESID 9 (K): HA 5.178 5.178 5.325 -0.147 RESID 9 (K): C 176.374 176.374 176.640 -0.266 RESID 9 (K): CA 54.570 54.570 53.574 0.996 RESID 9 (K): CB 35.487 35.487 34.819 0.668 RESID 9 (K): H 8.383 8.383 8.140 0.243 RESID 10 (C): N 129.698 129.698 124.937 4.761 RESID 10 (C): HA 4.816 4.816 4.618 0.198 RESID 10 (C): CA 57.960 57.960 57.390 0.570 RESID 10 (C): CB 30.731 30.731 27.904 2.827 RESID 10 (C): H 8.999 8.999 8.553 0.446 RESID 11 (P): HA 4.582 4.582 4.318 0.264 RESID 11 (P): C 177.219 177.219 176.180 1.039 RESID 11 (P): CA 64.201 64.201 65.094 -0.893 RESID 11 (P): CB 32.321 32.321 31.583 0.738 RESID 12 (L): N 121.846 121.846 117.762 4.084 RESID 12 (L): HA 4.406 4.406 4.436 -0.030 RESID 12 (L): C 176.492 176.492 178.359 -1.867 RESID 12 (L): CA 55.144 55.144 55.890 -0.746 RESID 12 (L): CB 43.242 43.242 40.915 2.327 RESID 12 (L): H 9.347 9.347 7.889 1.458 RESID 13 (C): N 119.509 119.509 112.934 6.575 RESID 13 (C): HA 4.941 4.941 4.648 0.293 RESID 13 (C): C 173.792 173.792 175.308 -1.516 RESID 13 (C): CA 58.541 58.541 58.280 0.261 RESID 13 (C): CB 30.889 30.889 29.561 1.328 RESID 13 (C): H 7.879 7.879 7.503 0.376 RESID 14 (E): N 114.443 114.443 117.471 -3.028 RESID 14 (E): HA 4.164 4.164 4.007 0.157 RESID 14 (E): C 175.831 175.831 175.115 0.716 RESID 14 (E): CA 57.399 57.399 56.589 0.810 RESID 14 (E): CB 28.737 28.737 26.800 1.937 RESID 14 (E): H 8.112 8.112 8.195 -0.083 RESID 15 (L): N 124.338 124.338 119.585 4.753 RESID 15 (L): HA 3.868 3.868 4.144 -0.276 RESID 15 (L): C 174.900 174.900 175.745 -0.845 RESID 15 (L): CA 57.105 57.105 55.800 1.305 RESID 15 (L): CB 43.170 43.170 42.862 0.308 RESID 15 (L): H 8.403 8.403 7.329 1.074 RESID 16 (M): N 121.138 121.138 125.037 -3.899 RESID 16 (M): HA 4.964 4.964 4.896 0.068 RESID 16 (M): C 175.457 175.457 175.277 0.180 RESID 16 (M): CA 53.699 53.699 55.355 -1.656 RESID 16 (M): CB 34.779 34.779 33.443 1.336 RESID 16 (M): H 7.738 7.738 8.217 -0.479 RESID 17 (F): N 122.417 122.417 128.189 -5.772 RESID 17 (F): HA 4.534 4.534 4.917 -0.383 RESID 17 (F): CA 55.570 55.570 55.713 -0.143 RESID 17 (F): CB 39.801 39.801 39.280 0.521 RESID 17 (F): H 8.868 8.868 8.687 0.181 RESID 18 (P): HA 4.557 4.557 4.921 -0.364 RESID 18 (P): CA 61.596 61.596 60.985 0.611 RESID 18 (P): CB 31.065 31.065 31.738 -0.673 RESID 19 (P): HA 4.221 4.221 4.441 -0.220 RESID 19 (P): C 176.899 176.899 176.122 0.777 RESID 19 (P): CA 64.173 64.173 63.800 0.373 RESID 19 (P): CB 31.830 31.830 31.749 0.081 RESID 20 (N): N 113.731 113.731 115.895 -2.164 RESID 20 (N): HA 4.561 4.561 4.756 -0.195 RESID 20 (N): C 174.737 174.737 175.084 -0.347 RESID 20 (N): CA 52.884 52.884 52.731 0.153 RESID 20 (N): CB 37.271 37.271 38.633 -1.362 RESID 20 (N): H 8.330 8.330 8.090 0.240 RESID 21 (Y): N 121.548 121.548 120.744 0.804 RESID 21 (Y): HA 4.204 4.204 4.621 -0.417 RESID 21 (Y): C 174.916 174.916 174.935 -0.019 RESID 21 (Y): CA 58.941 58.941 57.171 1.770 RESID 21 (Y): CB 39.454 39.454 39.240 0.214 RESID 21 (Y): H 7.666 7.666 7.687 -0.021 RESID 22 (D): N 126.191 126.191 121.564 4.627 RESID 22 (D): HA 4.264 4.264 4.650 -0.386 RESID 22 (D): C 176.536 176.536 176.956 -0.420 RESID 22 (D): CA 54.927 54.927 52.757 2.170 RESID 22 (D): CB 42.327 42.327 43.320 -0.993 RESID 22 (D): H 7.832 7.832 8.438 -0.606 RESID 23 (Q): N 127.794 127.794 124.106 3.688 RESID 23 (Q): HA 3.990 3.990 4.129 -0.139 RESID 23 (Q): C 178.011 178.011 178.079 -0.068 RESID 23 (Q): CA 58.955 58.955 58.985 -0.030 RESID 23 (Q): CB 27.982 27.982 28.593 -0.611 RESID 23 (Q): H 8.891 8.891 8.825 0.066 RESID 24 (S): N 115.542 115.542 114.362 1.180 RESID 24 (S): HA 4.298 4.298 4.337 -0.039 RESID 24 (S): C 177.419 177.419 176.283 1.136 RESID 24 (S): CA 61.975 61.975 60.947 1.028 RESID 24 (S): CB 61.975 61.975 62.877 -0.902 RESID 24 (S): H 8.479 8.479 8.665 -0.186 RESID 25 (K): N 123.099 123.099 122.527 0.572 RESID 25 (K): HA 4.179 4.179 4.283 -0.104 RESID 25 (K): C 180.064 180.064 179.215 0.849 RESID 25 (K): CA 58.305 58.305 58.758 -0.453 RESID 25 (K): CB 31.671 31.671 31.860 -0.189 RESID 25 (K): H 7.734 7.734 7.619 0.115 RESID 26 (F): N 123.746 123.746 119.871 3.875 RESID 26 (F): HA 3.850 3.850 3.787 0.063 RESID 26 (F): C 176.469 176.469 176.836 -0.367 RESID 26 (F): CA 61.759 61.759 61.508 0.251 RESID 26 (F): CB 39.163 39.163 39.124 0.039 RESID 26 (F): H 8.414 8.414 8.540 -0.126 RESID 27 (E): N 118.957 118.957 118.640 0.317 RESID 27 (E): HA 3.741 3.741 3.845 -0.104 RESID 27 (E): C 178.777 178.777 178.817 -0.040 RESID 27 (E): CA 59.617 59.617 59.309 0.308 RESID 27 (E): CB 28.682 28.682 29.415 -0.733 RESID 27 (E): H 8.497 8.497 7.980 0.517 RESID 28 (E): N 118.812 118.812 119.375 -0.563 RESID 28 (E): HA 3.921 3.921 4.128 -0.207 RESID 28 (E): C 179.241 179.241 178.583 0.658 RESID 28 (E): CA 59.245 59.245 58.910 0.335 RESID 28 (E): CB 29.759 29.759 29.450 0.309 RESID 28 (E): H 7.967 7.967 8.614 -0.647 RESID 29 (H): N 118.117 118.117 119.720 -1.603 RESID 29 (H): HA 4.143 4.143 4.424 -0.281 RESID 29 (H): C 178.484 178.484 177.442 1.042 RESID 29 (H): CA 60.355 60.355 59.066 1.289 RESID 29 (H): CB 27.061 27.061 30.093 -3.033 RESID 29 (H): H 7.791 7.791 7.539 0.252 RESID 30 (V): N 122.416 122.416 120.432 1.984 RESID 30 (V): HA 3.408 3.408 3.432 -0.024 RESID 30 (V): C 178.303 178.303 177.435 0.868 RESID 30 (V): CA 67.875 67.875 66.203 1.672 RESID 30 (V): CB 31.767 31.767 31.447 0.320 RESID 30 (V): H 8.202 8.202 7.741 0.461 RESID 31 (E): N 115.746 115.746 119.082 -3.336 RESID 31 (E): HA 3.725 3.725 2.675 1.050 RESID 31 (E): C 178.071 178.071 178.065 0.006 RESID 31 (E): CA 58.027 58.027 58.212 -0.184 RESID 31 (E): CB 28.771 28.771 28.924 -0.153 RESID 31 (E): H 7.969 7.969 8.229 -0.260 RESID 32 (S): N 115.845 115.845 113.571 2.274 RESID 32 (S): HA 4.223 4.223 4.161 0.062 RESID 32 (S): C 174.855 174.855 175.150 -0.295 RESID 32 (S): CA 60.645 60.645 61.252 -0.606 RESID 32 (S): CB 62.815 62.815 63.112 -0.297 RESID 32 (S): H 7.584 7.584 7.383 0.201 RESID 33 (H): N 118.635 118.635 117.828 0.807 RESID 33 (H): HA 4.449 4.449 4.418 0.031 RESID 33 (H): C 175.524 175.524 175.853 -0.329 RESID 33 (H): CA 57.026 57.026 57.576 -0.550 RESID 33 (H): CB 29.303 29.303 30.456 -1.153 RESID 33 (H): H 7.286 7.286 7.422 -0.136 RESID 34 (W): N 121.219 121.219 121.158 0.061 RESID 34 (W): HA 4.336 4.336 4.803 -0.467 RESID 34 (W): C 175.644 175.644 176.711 -1.067 RESID 34 (W): CA 58.324 58.324 55.933 2.391 RESID 34 (W): CB 29.262 29.262 27.686 1.576 RESID 34 (W): H 7.949 7.949 7.545 0.404 RESID 35 (K): N 122.872 122.872 123.654 -0.782 RESID 35 (K): HA 4.340 4.340 4.202 0.138 RESID 35 (K): C 175.286 175.286 176.540 -1.254 RESID 35 (K): CA 55.606 55.606 55.794 -0.188 RESID 35 (K): CB 33.385 33.385 32.090 1.295 RESID 35 (K): H 8.581 8.581 8.462 0.119 RESID 36 (V): N 122.386 122.386 125.149 -2.763 RESID 36 (V): HA 4.931 4.931 4.905 0.026 RESID 36 (V): C 176.320 176.320 176.049 0.271 RESID 36 (V): CA 60.355 60.355 60.300 0.055 RESID 36 (V): CB 34.607 34.607 33.626 0.981 RESID 36 (V): H 8.313 8.313 8.308 0.005 RESID 37 (C): N 130.378 130.378 129.107 1.271 RESID 37 (C): HA 4.904 4.904 5.263 -0.359 RESID 37 (C): CA 57.460 57.460 55.858 1.602 RESID 37 (C): CB 30.638 30.638 28.322 2.316 RESID 37 (C): H 9.165 9.165 9.092 0.073 RESID 38 (P): HA 4.583 4.583 4.348 0.235 RESID 38 (P): C 176.933 176.933 177.714 -0.781 RESID 38 (P): CA 64.220 64.220 65.834 -1.614 RESID 38 (P): CB 32.315 32.315 32.159 0.156 RESID 39 (M): N 119.180 119.180 115.255 3.925 RESID 39 (M): HA 4.534 4.534 4.472 0.062 RESID 39 (M): C 176.454 176.454 177.271 -0.817 RESID 39 (M): CA 55.971 55.971 57.173 -1.202 RESID 39 (M): CB 32.539 32.539 32.927 -0.388 RESID 39 (M): H 9.054 9.054 8.102 0.952 RESID 40 (C): N 118.414 118.414 116.517 1.897 RESID 40 (C): HA 5.023 5.023 4.572 0.451 RESID 40 (C): C 175.288 175.288 175.626 -0.338 RESID 40 (C): CA 58.570 58.570 59.080 -0.510 RESID 40 (C): CB 31.701 31.701 28.494 3.207 RESID 40 (C): H 8.096 8.096 8.122 -0.026 RESID 41 (S): N 113.638 113.638 113.791 -0.153 RESID 41 (S): HA 4.291 4.291 4.335 -0.044 RESID 41 (S): C 173.193 173.193 173.082 0.111 RESID 41 (S): CA 60.401 60.401 59.998 0.403 RESID 41 (S): CB 62.177 62.177 61.760 0.417 RESID 41 (S): H 7.916 7.916 8.646 -0.730 RESID 42 (E): N 124.849 124.849 119.407 5.442 RESID 42 (E): HA 3.919 3.919 4.592 -0.673 RESID 42 (E): C 174.373 174.373 175.191 -0.818 RESID 42 (E): CA 58.350 58.350 54.827 3.523 RESID 42 (E): CB 29.652 29.652 32.160 -2.508 RESID 42 (E): H 8.483 8.483 8.174 0.309 RESID 43 (Q): N 122.061 122.061 122.163 -0.102 RESID 43 (Q): HA 5.042 5.042 4.634 0.408 RESID 43 (Q): C 175.251 175.251 175.288 -0.037 RESID 43 (Q): CA 54.394 54.394 55.602 -1.208 RESID 43 (Q): CB 31.222 31.222 30.192 1.030 RESID 43 (Q): H 8.047 8.047 8.700 -0.653 RESID 44 (F): N 122.827 122.827 124.920 -2.093 RESID 44 (F): HA 4.678 4.678 4.782 -0.104 RESID 44 (F): CA 54.994 54.994 55.910 -0.916 RESID 44 (F): CB 39.908 39.908 41.013 -1.105 RESID 44 (F): H 9.312 9.312 9.170 0.142 RESID 45 (P): HA 3.531 3.531 4.264 -0.733 RESID 45 (P): CA 61.211 61.211 61.771 -0.560 RESID 45 (P): CB 30.889 30.889 31.501 -0.612 RESID 46 (P): HA 4.164 4.164 4.435 -0.271 RESID 46 (P): C 176.621 176.621 177.176 -0.555 RESID 46 (P): CA 64.451 64.451 64.892 -0.441 RESID 46 (P): CB 31.890 31.890 32.042 -0.152 RESID 47 (D): N 113.411 113.411 115.264 -1.853 RESID 47 (D): HA 4.476 4.476 4.511 -0.035 RESID 47 (D): C 175.831 175.831 175.956 -0.125 RESID 47 (D): CA 52.883 52.883 54.831 -1.948 RESID 47 (D): CB 39.551 39.551 40.876 -1.325 RESID 47 (D): H 8.028 8.028 8.331 -0.303 RESID 48 (Y): N 122.527 122.527 121.160 1.367 RESID 48 (Y): HA 4.203 4.203 4.506 -0.303 RESID 48 (Y): C 175.189 175.189 174.830 0.359 RESID 48 (Y): CA 58.809 58.809 58.198 0.611 RESID 48 (Y): CB 39.307 39.307 38.913 0.394 RESID 48 (Y): H 7.812 7.812 8.053 -0.241 RESID 49 (D): N 125.426 125.426 126.555 -1.129 RESID 49 (D): HA 4.309 4.309 4.543 -0.234 RESID 49 (D): C 176.996 176.996 177.224 -0.228 RESID 49 (D): CA 54.877 54.877 54.914 -0.037 RESID 49 (D): CB 42.305 42.305 43.242 -0.938 RESID 49 (D): H 8.012 8.012 8.158 -0.146 RESID 50 (Q): N 126.958 126.958 122.694 4.264 RESID 50 (Q): HA 3.989 3.989 4.052 -0.063 RESID 50 (Q): C 177.779 177.779 178.328 -0.549 RESID 50 (Q): CA 58.918 58.918 59.907 -0.989 RESID 50 (Q): CB 28.258 28.258 28.989 -0.731 RESID 50 (Q): H 8.873 8.873 8.899 -0.026 RESID 51 (Q): N 117.767 117.767 118.025 -0.258 RESID 51 (Q): HA 4.153 4.153 4.171 -0.018 RESID 51 (Q): C 179.003 179.003 178.258 0.745 RESID 51 (Q): CA 59.130 59.130 59.026 0.104 RESID 51 (Q): CB 28.370 28.370 28.231 0.139 RESID 51 (Q): H 8.425 8.425 8.863 -0.438 RESID 52 (V): N 122.144 122.144 120.565 1.579 RESID 52 (V): HA 3.563 3.563 3.782 -0.219 RESID 52 (V): C 179.252 179.252 177.928 1.324 RESID 52 (V): CA 66.530 66.530 66.030 0.500 RESID 52 (V): CB 31.615 31.615 31.352 0.263 RESID 52 (V): H 7.864 7.864 7.474 0.390 RESID 53 (F): N 122.104 122.104 122.077 0.027 RESID 53 (F): HA 3.776 3.776 4.166 -0.390 RESID 53 (F): C 176.497 176.497 176.797 -0.300 RESID 53 (F): CA 61.517 61.517 61.723 -0.206 RESID 53 (F): CB 39.103 39.103 39.253 -0.150 RESID 53 (F): H 8.291 8.291 8.738 -0.447 RESID 54 (E): N 118.755 118.755 119.168 -0.413 RESID 54 (E): HA 3.690 3.690 3.829 -0.139 RESID 54 (E): C 179.450 179.450 179.277 0.173 RESID 54 (E): CA 59.846 59.846 59.907 -0.061 RESID 54 (E): CB 28.961 28.961 28.834 0.127 RESID 54 (E): H 8.613 8.613 8.632 -0.019 RESID 55 (R): N 119.023 119.023 118.570 0.453 RESID 55 (R): HA 4.007 4.007 4.078 -0.071 RESID 55 (R): C 178.908 178.908 178.835 0.073 RESID 55 (R): CA 59.150 59.150 58.452 0.698 RESID 55 (R): CB 29.846 29.846 29.841 0.005 RESID 55 (R): H 8.006 8.006 7.789 0.217 RESID 56 (H): N 119.517 119.517 119.722 -0.205 RESID 56 (H): HA 4.112 4.112 4.336 -0.224 RESID 56 (H): C 178.078 178.078 177.903 0.175 RESID 56 (H): CA 60.357 60.357 59.195 1.162 RESID 56 (H): CB 26.817 26.817 29.283 -2.466 RESID 56 (H): H 7.921 7.921 7.938 -0.017 RESID 57 (V): N 121.280 121.280 120.752 0.528 RESID 57 (V): HA 3.444 3.444 3.534 -0.090 RESID 57 (V): C 177.845 177.845 178.249 -0.404 RESID 57 (V): CA 67.388 67.388 65.719 1.669 RESID 57 (V): CB 31.749 31.749 31.330 0.419 RESID 57 (V): H 8.131 8.131 8.270 -0.139 RESID 58 (Q): N 115.274 115.274 116.196 -0.922 RESID 58 (Q): HA 3.998 3.998 4.038 -0.040 RESID 58 (Q): C 178.690 178.690 178.518 0.172 RESID 58 (Q): CA 57.951 57.951 57.926 0.025 RESID 58 (Q): CB 28.260 28.260 27.950 0.310 RESID 58 (Q): H 7.745 7.745 8.106 -0.361 RESID 59 (T): N 112.271 112.271 113.187 -0.916 RESID 59 (T): HA 4.078 4.078 4.118 -0.040 RESID 59 (T): C 176.280 176.280 176.112 0.168 RESID 59 (T): CA 65.185 65.185 66.483 -1.298 RESID 59 (T): CB 69.186 69.186 68.808 0.378 RESID 59 (T): H 7.658 7.658 7.793 -0.135 RESID 60 (H): N 117.387 117.387 119.010 -1.623 RESID 60 (H): HA 4.362 4.362 4.645 -0.283 RESID 60 (H): C 175.307 175.307 176.785 -1.478 RESID 60 (H): CA 57.055 57.055 57.189 -0.134 RESID 60 (H): CB 28.186 28.186 29.218 -1.032 RESID 60 (H): H 7.226 7.226 7.705 -0.479 RESID 61 (F): N 118.105 118.105 118.006 0.099 RESID 61 (F): HA 4.647 4.647 4.245 0.402 RESID 61 (F): C 175.798 175.798 176.669 -0.871 RESID 61 (F): CA 57.751 57.751 60.210 -2.459 RESID 61 (F): CB 39.569 39.569 38.963 0.606 RESID 61 (F): H 7.601 7.601 7.687 -0.086 RESID 62 (D): N 120.979 120.979 119.152 1.827 RESID 62 (D): HA 4.577 4.577 4.513 0.064 RESID 62 (D): C 176.531 176.531 176.747 -0.216 RESID 62 (D): CA 54.888 54.888 56.345 -1.457 RESID 62 (D): CB 41.210 41.210 41.717 -0.507 RESID 62 (D): H 8.021 8.021 7.565 0.456 RESID 63 (Q): N 120.043 120.043 114.906 5.137 RESID 63 (Q): HA 4.271 4.271 4.375 -0.104 RESID 63 (Q): C 175.955 175.955 174.675 1.280 RESID 63 (Q): CA 56.147 56.147 57.229 -1.082 RESID 63 (Q): CB 29.184 29.184 31.498 -2.314 RESID 63 (Q): H 8.274 8.274 8.589 -0.315 RESID 64 (N): N 119.150 119.150 112.211 6.939 RESID 64 (N): HA 4.668 4.668 4.798 -0.130 RESID 64 (N): C 175.159 175.159 175.344 -0.185 RESID 64 (N): CA 53.645 53.645 53.644 0.001 RESID 64 (N): CB 38.855 38.855 39.402 -0.547 RESID 64 (N): H 8.406 8.406 8.333 0.073 RESID 65 (V): N 119.684 119.684 117.034 2.650 RESID 65 (V): HA 4.039 4.039 3.835 0.204 RESID 65 (V): C 175.835 175.835 176.035 -0.200 RESID 65 (V): CA 62.523 62.523 63.860 -1.337 RESID 65 (V): CB 32.584 32.584 29.836 2.748 RESID 65 (V): H 7.904 7.904 8.129 -0.225 RESID 66 (L): N 124.819 124.819 118.653 6.166 RESID 66 (L): HA 4.267 4.267 4.366 -0.099 RESID 66 (L): C 176.316 176.316 177.288 -0.972 RESID 66 (L): CA 54.899 54.899 55.856 -0.957 RESID 66 (L): CB 42.404 42.404 42.627 -0.223 RESID 66 (L): H 8.115 8.115 8.226 -0.111 RESID 67 (N): N 119.012 119.012 119.008 0.004 RESID 67 (N): HA 4.635 4.635 4.892 -0.257 RESID 67 (N): C 174.316 174.316 174.178 0.138 RESID 67 (N): CA 52.964 52.964 53.273 -0.309 RESID 67 (N): CB 39.576 39.576 38.601 0.975 RESID 67 (N): H 8.057 8.057 8.037 0.020 RESID 68 (F): N 121.187 121.187 125.153 -3.966 RESID 68 (F): HA 4.654 4.654 4.782 -0.128 RESID 68 (F): C 174.610 174.610 174.451 0.159 RESID 68 (F): CA 57.397 57.397 57.846 -0.449 RESID 68 (F): CB 39.724 39.724 40.195 -0.471 RESID 68 (F): H 8.208 8.208 8.457 -0.249 N HA C CA CB H RESID 3 (H): -0.547 0.016 0.570 -0.244 -0.034 0.521 RESID 4 (M): -6.275 0.195 1.987 0.215 -1.044 0.054 RESID 5 (D): -1.217 0.041 1.963 0.503 -2.588 0.402 RESID 6 (V): -1.556 -0.019 1.512 0.296 1.033 0.369 RESID 7 (H): 2.191 -0.179 -1.536 -1.258 -0.585 -0.481 RESID 8 (K): 1.757 -0.322 -0.499 1.116 2.417 0.184 RESID 9 (K): 3.763 -0.147 -0.266 0.996 0.668 0.243 RESID 10 (C): 4.761 0.198 ----- 0.570 2.827 0.446 RESID 11 (P): ----- 0.264 1.039 -0.893 0.738 ----- RESID 12 (L): 4.084 -0.030 -1.867 -0.746 2.327 1.458 RESID 13 (C): 6.575 0.293 -1.516 0.261 1.328 0.376 RESID 14 (E): -3.028 0.157 0.716 0.810 1.937 -0.083 RESID 15 (L): 4.753 -0.276 -0.845 1.305 0.308 1.074 RESID 16 (M): -3.899 0.068 0.180 -1.656 1.336 -0.479 RESID 17 (F): -5.772 -0.383 ----- -0.143 0.521 0.181 RESID 18 (P): ----- -0.364 ----- 0.611 -0.673 ----- RESID 19 (P): ----- -0.220 0.777 0.373 0.081 ----- RESID 20 (N): -2.164 -0.195 -0.347 0.153 -1.362 0.240 RESID 21 (Y): 0.804 -0.417 -0.019 1.770 0.214 -0.021 RESID 22 (D): 4.627 -0.386 -0.420 2.170 -0.993 -0.606 RESID 23 (Q): 3.688 -0.139 -0.068 -0.030 -0.611 0.066 RESID 24 (S): 1.180 -0.039 1.136 1.028 -0.902 -0.186 RESID 25 (K): 0.572 -0.104 0.849 -0.453 -0.189 0.115 RESID 26 (F): 3.875 0.063 -0.367 0.251 0.039 -0.126 RESID 27 (E): 0.317 -0.104 -0.040 0.308 -0.733 0.517 RESID 28 (E): -0.563 -0.207 0.658 0.335 0.309 -0.647 RESID 29 (H): -1.603 -0.281 1.042 1.289 -3.033 0.252 RESID 30 (V): 1.984 -0.024 0.868 1.672 0.320 0.461 RESID 31 (E): -3.336 1.050 0.006 -0.184 -0.153 -0.260 RESID 32 (S): 2.274 0.062 -0.295 -0.606 -0.297 0.201 RESID 33 (H): 0.807 0.031 -0.329 -0.550 -1.153 -0.136 RESID 34 (W): 0.061 -0.467 -1.067 2.391 1.576 0.404 RESID 35 (K): -0.782 0.138 -1.254 -0.188 1.295 0.119 RESID 36 (V): -2.763 0.026 0.271 0.055 0.981 0.005 RESID 37 (C): 1.271 -0.359 ----- 1.602 2.316 0.073 RESID 38 (P): ----- 0.235 -0.781 -1.614 0.156 ----- RESID 39 (M): 3.925 0.062 -0.817 -1.202 -0.388 0.952 RESID 40 (C): 1.897 0.451 -0.338 -0.510 3.207 -0.026 RESID 41 (S): -0.153 -0.044 0.111 0.403 0.417 -0.730 RESID 42 (E): 5.442 -0.673 -0.818 3.523 -2.508 0.309 RESID 43 (Q): -0.102 0.408 -0.037 -1.208 1.030 -0.653 RESID 44 (F): -2.093 -0.104 ----- -0.916 -1.105 0.142 RESID 45 (P): ----- -0.733 ----- -0.560 -0.612 ----- RESID 46 (P): ----- -0.271 -0.555 -0.441 -0.152 ----- RESID 47 (D): -1.853 -0.035 -0.125 -1.948 -1.325 -0.303 RESID 48 (Y): 1.367 -0.303 0.359 0.611 0.394 -0.241 RESID 49 (D): -1.129 -0.234 -0.228 -0.037 -0.938 -0.146 RESID 50 (Q): 4.264 -0.063 -0.549 -0.989 -0.731 -0.026 RESID 51 (Q): -0.258 -0.018 0.745 0.104 0.139 -0.438 RESID 52 (V): 1.579 -0.219 1.324 0.500 0.263 0.390 RESID 53 (F): 0.027 -0.390 -0.300 -0.206 -0.150 -0.447 RESID 54 (E): -0.413 -0.139 0.173 -0.061 0.127 -0.019 RESID 55 (R): 0.453 -0.071 0.073 0.698 0.005 0.217 RESID 56 (H): -0.205 -0.224 0.175 1.162 -2.466 -0.017 RESID 57 (V): 0.528 -0.090 -0.404 1.669 0.419 -0.139 RESID 58 (Q): -0.922 -0.040 0.172 0.025 0.310 -0.361 RESID 59 (T): -0.916 -0.040 0.168 -1.298 0.378 -0.135 RESID 60 (H): -1.623 -0.283 -1.478 -0.134 -1.032 -0.479 RESID 61 (F): 0.099 0.402 -0.871 -2.459 0.606 -0.086 RESID 62 (D): 1.827 0.064 -0.216 -1.457 -0.507 0.456 RESID 63 (Q): 5.137 -0.104 1.280 -1.082 -2.314 -0.315 RESID 64 (N): 6.939 -0.130 -0.185 0.001 -0.547 0.073 RESID 65 (V): 2.650 0.204 -0.200 -1.337 2.748 -0.225 RESID 66 (L): 6.166 -0.099 -0.972 -0.957 -0.223 -0.111 RESID 67 (N): 0.004 -0.257 0.138 -0.309 0.975 0.020 RESID 68 (F): -3.966 -0.128 0.159 -0.449 -0.471 -0.249 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 60 Average Difference: -0.742 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 67 Average Difference: 0.073 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 61 Average Difference: 0.017 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 67 Average Difference: -0.029 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 67 Average Difference: -0.061 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 60 Average Difference: -0.036 +/- 0.413 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.116 0.315 RESID 2 (P): C 176.542 176.542 176.478 0.064 RESID 2 (P): CA 62.968 62.968 63.624 -0.656 RESID 2 (P): CB 32.299 32.299 32.248 0.051 RESID 3 (H): N 119.528 119.528 116.727 2.801 RESID 3 (H): HA 4.643 4.643 4.702 -0.059 RESID 3 (H): C 174.598 174.598 174.535 0.063 RESID 3 (H): CA 55.726 55.726 55.361 0.365 RESID 3 (H): CB 29.495 29.495 30.262 -0.767 RESID 3 (H): H 8.651 8.651 8.204 0.447 RESID 4 (M): N 122.541 122.541 125.456 -2.915 RESID 4 (M): HA 4.474 4.474 4.532 -0.058 RESID 4 (M): C 175.419 175.419 174.684 0.735 RESID 4 (M): CA 55.207 55.207 53.530 1.677 RESID 4 (M): CB 33.158 33.158 31.765 1.393 RESID 4 (M): H 8.403 8.403 8.527 -0.124 RESID 5 (D): N 122.333 122.333 123.514 -1.181 RESID 5 (D): HA 4.625 4.625 5.563 -0.938 RESID 5 (D): C 175.734 175.734 174.620 1.114 RESID 5 (D): CA 54.259 54.259 52.765 1.494 RESID 5 (D): CB 41.323 41.323 43.955 -2.632 RESID 5 (D): H 8.513 8.513 7.960 0.553 RESID 6 (V): N 118.762 118.762 119.550 -0.788 RESID 6 (V): HA 4.145 4.145 4.281 -0.136 RESID 6 (V): C 175.686 175.686 174.948 0.738 RESID 6 (V): CA 61.855 61.855 61.327 0.528 RESID 6 (V): CB 32.997 32.997 31.822 1.175 RESID 6 (V): H 8.011 8.011 8.077 -0.066 RESID 7 (H): N 121.430 121.430 115.849 5.581 RESID 7 (H): HA 4.499 4.499 4.350 0.149 RESID 7 (H): C 174.456 174.456 174.202 0.254 RESID 7 (H): CA 56.097 56.097 57.617 -1.520 RESID 7 (H): CB 30.624 30.624 27.335 3.289 RESID 7 (H): H 8.323 8.323 8.342 -0.019 RESID 8 (K): N 122.591 122.591 119.472 3.119 RESID 8 (K): HA 4.321 4.321 4.575 -0.254 RESID 8 (K): C 174.443 174.443 174.821 -0.378 RESID 8 (K): CA 55.896 55.896 55.096 0.800 RESID 8 (K): CB 33.984 33.984 32.331 1.653 RESID 8 (K): H 8.515 8.515 8.430 0.085 RESID 9 (K): N 124.787 124.787 122.319 2.468 RESID 9 (K): HA 5.178 5.178 5.447 -0.269 RESID 9 (K): C 176.374 176.374 176.467 -0.093 RESID 9 (K): CA 54.570 54.570 54.587 -0.017 RESID 9 (K): CB 35.487 35.487 35.245 0.242 RESID 9 (K): H 8.383 8.383 8.417 -0.034 RESID 10 (C): N 129.698 129.698 125.324 4.374 RESID 10 (C): HA 4.816 4.816 4.749 0.067 RESID 10 (C): CA 57.960 57.960 57.896 0.064 RESID 10 (C): CB 30.731 30.731 27.026 3.705 RESID 10 (C): H 8.999 8.999 8.879 0.120 RESID 11 (P): HA 4.582 4.582 4.345 0.237 RESID 11 (P): C 177.219 177.219 176.260 0.959 RESID 11 (P): CA 64.201 64.201 65.400 -1.199 RESID 11 (P): CB 32.321 32.321 31.651 0.670 RESID 12 (L): N 121.846 121.846 118.493 3.353 RESID 12 (L): HA 4.406 4.406 4.380 0.026 RESID 12 (L): C 176.492 176.492 178.368 -1.876 RESID 12 (L): CA 55.144 55.144 55.865 -0.721 RESID 12 (L): CB 43.242 43.242 40.828 2.414 RESID 12 (L): H 9.347 9.347 7.767 1.580 RESID 13 (C): N 119.509 119.509 112.657 6.852 RESID 13 (C): HA 4.941 4.941 4.595 0.346 RESID 13 (C): C 173.792 173.792 175.350 -1.558 RESID 13 (C): CA 58.541 58.541 58.212 0.329 RESID 13 (C): CB 30.889 30.889 29.116 1.773 RESID 13 (C): H 7.879 7.879 7.495 0.384 RESID 14 (E): N 114.443 114.443 116.880 -2.437 RESID 14 (E): HA 4.164 4.164 4.154 0.010 RESID 14 (E): C 175.831 175.831 175.972 -0.141 RESID 14 (E): CA 57.399 57.399 56.890 0.509 RESID 14 (E): CB 28.737 28.737 27.469 1.268 RESID 14 (E): H 8.112 8.112 8.084 0.028 RESID 15 (L): N 124.338 124.338 121.426 2.912 RESID 15 (L): HA 3.868 3.868 4.261 -0.393 RESID 15 (L): C 174.900 174.900 176.487 -1.587 RESID 15 (L): CA 57.105 57.105 55.389 1.716 RESID 15 (L): CB 43.170 43.170 43.178 -0.008 RESID 15 (L): H 8.403 8.403 7.205 1.198 RESID 16 (M): N 121.138 121.138 123.349 -2.211 RESID 16 (M): HA 4.964 4.964 4.721 0.243 RESID 16 (M): C 175.457 175.457 175.734 -0.277 RESID 16 (M): CA 53.699 53.699 55.622 -1.923 RESID 16 (M): CB 34.779 34.779 33.976 0.803 RESID 16 (M): H 7.738 7.738 8.078 -0.340 RESID 17 (F): N 122.417 122.417 123.339 -0.922 RESID 17 (F): HA 4.534 4.534 5.024 -0.490 RESID 17 (F): CA 55.570 55.570 55.658 -0.088 RESID 17 (F): CB 39.801 39.801 40.228 -0.427 RESID 17 (F): H 8.868 8.868 8.986 -0.118 RESID 18 (P): HA 4.557 4.557 4.969 -0.412 RESID 18 (P): CA 61.596 61.596 61.160 0.436 RESID 18 (P): CB 31.065 31.065 31.684 -0.619 RESID 19 (P): HA 4.221 4.221 4.290 -0.069 RESID 19 (P): C 176.899 176.899 176.623 0.276 RESID 19 (P): CA 64.173 64.173 64.876 -0.703 RESID 19 (P): CB 31.830 31.830 31.937 -0.107 RESID 20 (N): N 113.731 113.731 113.400 0.331 RESID 20 (N): HA 4.561 4.561 4.586 -0.025 RESID 20 (N): C 174.737 174.737 175.252 -0.515 RESID 20 (N): CA 52.884 52.884 53.009 -0.125 RESID 20 (N): CB 37.271 37.271 37.786 -0.515 RESID 20 (N): H 8.330 8.330 8.088 0.242 RESID 21 (Y): N 121.548 121.548 119.716 1.832 RESID 21 (Y): HA 4.204 4.204 4.562 -0.358 RESID 21 (Y): C 174.916 174.916 174.803 0.113 RESID 21 (Y): CA 58.941 58.941 57.322 1.619 RESID 21 (Y): CB 39.454 39.454 39.322 0.133 RESID 21 (Y): H 7.666 7.666 7.887 -0.221 RESID 22 (D): N 126.191 126.191 121.855 4.336 RESID 22 (D): HA 4.264 4.264 4.624 -0.360 RESID 22 (D): C 176.536 176.536 176.727 -0.191 RESID 22 (D): CA 54.927 54.927 53.109 1.818 RESID 22 (D): CB 42.327 42.327 42.850 -0.523 RESID 22 (D): H 7.832 7.832 8.521 -0.689 RESID 23 (Q): N 127.794 127.794 123.644 4.150 RESID 23 (Q): HA 3.990 3.990 4.132 -0.142 RESID 23 (Q): C 178.011 178.011 178.368 -0.357 RESID 23 (Q): CA 58.955 58.955 59.199 -0.244 RESID 23 (Q): CB 27.982 27.982 28.646 -0.664 RESID 23 (Q): H 8.891 8.891 8.850 0.041 RESID 24 (S): N 115.542 115.542 113.913 1.629 RESID 24 (S): HA 4.298 4.298 4.411 -0.113 RESID 24 (S): C 177.419 177.419 176.423 0.996 RESID 24 (S): CA 61.975 61.975 61.204 0.771 RESID 24 (S): CB 61.975 61.975 62.586 -0.611 RESID 24 (S): H 8.479 8.479 9.017 -0.538 RESID 25 (K): N 123.099 123.099 122.821 0.278 RESID 25 (K): HA 4.179 4.179 4.221 -0.042 RESID 25 (K): C 180.064 180.064 179.115 0.949 RESID 25 (K): CA 58.305 58.305 58.451 -0.146 RESID 25 (K): CB 31.671 31.671 32.069 -0.398 RESID 25 (K): H 7.734 7.734 7.555 0.179 RESID 26 (F): N 123.746 123.746 122.151 1.595 RESID 26 (F): HA 3.850 3.850 3.820 0.030 RESID 26 (F): C 176.469 176.469 176.678 -0.209 RESID 26 (F): CA 61.759 61.759 61.385 0.374 RESID 26 (F): CB 39.163 39.163 38.918 0.245 RESID 26 (F): H 8.414 8.414 8.532 -0.118 RESID 27 (E): N 118.957 118.957 118.829 0.128 RESID 27 (E): HA 3.741 3.741 3.708 0.033 RESID 27 (E): C 178.777 178.777 178.839 -0.062 RESID 27 (E): CA 59.617 59.617 59.717 -0.099 RESID 27 (E): CB 28.682 28.682 29.355 -0.673 RESID 27 (E): H 8.497 8.497 8.033 0.464 RESID 28 (E): N 118.812 118.812 118.610 0.202 RESID 28 (E): HA 3.921 3.921 4.008 -0.087 RESID 28 (E): C 179.241 179.241 178.650 0.591 RESID 28 (E): CA 59.245 59.245 59.483 -0.238 RESID 28 (E): CB 29.759 29.759 29.139 0.620 RESID 28 (E): H 7.967 7.967 8.513 -0.546 RESID 29 (H): N 118.117 118.117 119.072 -0.955 RESID 29 (H): HA 4.143 4.143 4.376 -0.233 RESID 29 (H): C 178.484 178.484 177.386 1.098 RESID 29 (H): CA 60.355 60.355 59.308 1.047 RESID 29 (H): CB 27.061 27.061 30.040 -2.979 RESID 29 (H): H 7.791 7.791 7.355 0.436 RESID 30 (V): N 122.416 122.416 120.136 2.280 RESID 30 (V): HA 3.408 3.408 3.741 -0.333 RESID 30 (V): C 178.303 178.303 178.170 0.133 RESID 30 (V): CA 67.875 67.875 66.032 1.843 RESID 30 (V): CB 31.767 31.767 30.801 0.966 RESID 30 (V): H 8.202 8.202 8.091 0.111 RESID 31 (E): N 115.746 115.746 119.455 -3.709 RESID 31 (E): HA 3.725 3.725 3.587 0.138 RESID 31 (E): C 178.071 178.071 178.297 -0.226 RESID 31 (E): CA 58.027 58.027 58.667 -0.640 RESID 31 (E): CB 28.771 28.771 28.693 0.078 RESID 31 (E): H 7.969 7.969 8.392 -0.423 RESID 32 (S): N 115.845 115.845 112.358 3.487 RESID 32 (S): HA 4.223 4.223 4.245 -0.022 RESID 32 (S): C 174.855 174.855 175.105 -0.250 RESID 32 (S): CA 60.645 60.645 61.080 -0.435 RESID 32 (S): CB 62.815 62.815 63.330 -0.515 RESID 32 (S): H 7.584 7.584 7.338 0.246 RESID 33 (H): N 118.635 118.635 118.959 -0.324 RESID 33 (H): HA 4.449 4.449 4.438 0.011 RESID 33 (H): C 175.524 175.524 175.817 -0.293 RESID 33 (H): CA 57.026 57.026 58.061 -1.035 RESID 33 (H): CB 29.303 29.303 30.346 -1.044 RESID 33 (H): H 7.286 7.286 7.477 -0.191 RESID 34 (W): N 121.219 121.219 120.146 1.073 RESID 34 (W): HA 4.336 4.336 4.683 -0.347 RESID 34 (W): C 175.644 175.644 176.738 -1.094 RESID 34 (W): CA 58.324 58.324 57.350 0.974 RESID 34 (W): CB 29.262 29.262 28.905 0.357 RESID 34 (W): H 7.949 7.949 7.640 0.309 RESID 35 (K): N 122.872 122.872 124.461 -1.589 RESID 35 (K): HA 4.340 4.340 4.209 0.131 RESID 35 (K): C 175.286 175.286 175.813 -0.527 RESID 35 (K): CA 55.606 55.606 54.491 1.115 RESID 35 (K): CB 33.385 33.385 31.012 2.373 RESID 35 (K): H 8.581 8.581 8.784 -0.203 RESID 36 (V): N 122.386 122.386 124.840 -2.454 RESID 36 (V): HA 4.931 4.931 4.724 0.207 RESID 36 (V): C 176.320 176.320 175.907 0.413 RESID 36 (V): CA 60.355 60.355 60.241 0.114 RESID 36 (V): CB 34.607 34.607 33.798 0.809 RESID 36 (V): H 8.313 8.313 8.347 -0.034 RESID 37 (C): N 130.378 130.378 128.922 1.456 RESID 37 (C): HA 4.904 4.904 5.030 -0.126 RESID 37 (C): CA 57.460 57.460 55.421 2.039 RESID 37 (C): CB 30.638 30.638 27.838 2.800 RESID 37 (C): H 9.165 9.165 9.080 0.085 RESID 38 (P): HA 4.583 4.583 4.477 0.106 RESID 38 (P): C 176.933 176.933 176.388 0.545 RESID 38 (P): CA 64.220 64.220 65.099 -0.879 RESID 38 (P): CB 32.315 32.315 31.726 0.589 RESID 39 (M): N 119.180 119.180 113.954 5.226 RESID 39 (M): HA 4.534 4.534 4.595 -0.061 RESID 39 (M): C 176.454 176.454 175.683 0.771 RESID 39 (M): CA 55.971 55.971 55.752 0.219 RESID 39 (M): CB 32.539 32.539 33.591 -1.052 RESID 39 (M): H 9.054 9.054 7.532 1.522 RESID 40 (C): N 118.414 118.414 117.102 1.312 RESID 40 (C): HA 5.023 5.023 4.613 0.410 RESID 40 (C): C 175.288 175.288 175.187 0.101 RESID 40 (C): CA 58.570 58.570 58.607 -0.037 RESID 40 (C): CB 31.701 31.701 29.399 2.302 RESID 40 (C): H 8.096 8.096 7.809 0.287 RESID 41 (S): N 113.638 113.638 113.504 0.134 RESID 41 (S): HA 4.291 4.291 4.189 0.102 RESID 41 (S): C 173.193 173.193 173.185 0.008 RESID 41 (S): CA 60.401 60.401 59.700 0.701 RESID 41 (S): CB 62.177 62.177 61.990 0.187 RESID 41 (S): H 7.916 7.916 8.628 -0.712 RESID 42 (E): N 124.849 124.849 120.484 4.365 RESID 42 (E): HA 3.919 3.919 4.442 -0.523 RESID 42 (E): C 174.373 174.373 175.216 -0.843 RESID 42 (E): CA 58.350 58.350 55.346 3.003 RESID 42 (E): CB 29.652 29.652 31.195 -1.543 RESID 42 (E): H 8.483 8.483 8.065 0.418 RESID 43 (Q): N 122.061 122.061 122.938 -0.877 RESID 43 (Q): HA 5.042 5.042 4.821 0.221 RESID 43 (Q): C 175.251 175.251 175.324 -0.073 RESID 43 (Q): CA 54.394 54.394 54.677 -0.283 RESID 43 (Q): CB 31.222 31.222 30.800 0.422 RESID 43 (Q): H 8.047 8.047 8.689 -0.642 RESID 44 (F): N 122.827 122.827 124.096 -1.269 RESID 44 (F): HA 4.678 4.678 4.619 0.059 RESID 44 (F): CA 54.994 54.994 55.721 -0.728 RESID 44 (F): CB 39.908 39.908 39.455 0.453 RESID 44 (F): H 9.312 9.312 9.073 0.239 RESID 45 (P): HA 3.531 3.531 3.592 -0.061 RESID 45 (P): CA 61.211 61.211 61.127 0.084 RESID 45 (P): CB 30.889 30.889 30.643 0.246 RESID 46 (P): HA 4.164 4.164 4.265 -0.101 RESID 46 (P): C 176.621 176.621 176.366 0.255 RESID 46 (P): CA 64.451 64.451 64.469 -0.018 RESID 46 (P): CB 31.890 31.890 31.969 -0.079 RESID 47 (D): N 113.411 113.411 115.266 -1.855 RESID 47 (D): HA 4.476 4.476 4.511 -0.035 RESID 47 (D): C 175.831 175.831 176.062 -0.231 RESID 47 (D): CA 52.883 52.883 53.392 -0.509 RESID 47 (D): CB 39.551 39.551 40.169 -0.618 RESID 47 (D): H 8.028 8.028 8.013 0.015 RESID 48 (Y): N 122.527 122.527 120.945 1.582 RESID 48 (Y): HA 4.203 4.203 4.342 -0.139 RESID 48 (Y): C 175.189 175.189 175.418 -0.229 RESID 48 (Y): CA 58.809 58.809 58.913 -0.104 RESID 48 (Y): CB 39.307 39.307 39.687 -0.380 RESID 48 (Y): H 7.812 7.812 7.715 0.097 RESID 49 (D): N 125.426 125.426 120.182 5.244 RESID 49 (D): HA 4.309 4.309 4.742 -0.433 RESID 49 (D): C 176.996 176.996 176.479 0.517 RESID 49 (D): CA 54.877 54.877 53.108 1.769 RESID 49 (D): CB 42.305 42.305 42.383 -0.078 RESID 49 (D): H 8.012 8.012 7.983 0.029 RESID 50 (Q): N 126.958 126.958 124.662 2.296 RESID 50 (Q): HA 3.989 3.989 4.109 -0.120 RESID 50 (Q): C 177.779 177.779 178.114 -0.335 RESID 50 (Q): CA 58.918 58.918 59.387 -0.469 RESID 50 (Q): CB 28.258 28.258 28.980 -0.722 RESID 50 (Q): H 8.873 8.873 8.993 -0.120 RESID 51 (Q): N 117.767 117.767 118.372 -0.605 RESID 51 (Q): HA 4.153 4.153 4.185 -0.032 RESID 51 (Q): C 179.003 179.003 178.444 0.559 RESID 51 (Q): CA 59.130 59.130 58.639 0.491 RESID 51 (Q): CB 28.370 28.370 28.844 -0.474 RESID 51 (Q): H 8.425 8.425 8.462 -0.037 RESID 52 (V): N 122.144 122.144 120.498 1.646 RESID 52 (V): HA 3.563 3.563 3.762 -0.199 RESID 52 (V): C 179.252 179.252 177.842 1.410 RESID 52 (V): CA 66.530 66.530 65.567 0.963 RESID 52 (V): CB 31.615 31.615 31.003 0.612 RESID 52 (V): H 7.864 7.864 7.720 0.144 RESID 53 (F): N 122.104 122.104 121.988 0.116 RESID 53 (F): HA 3.776 3.776 3.878 -0.102 RESID 53 (F): C 176.497 176.497 176.896 -0.399 RESID 53 (F): CA 61.517 61.517 61.435 0.082 RESID 53 (F): CB 39.103 39.103 38.912 0.191 RESID 53 (F): H 8.291 8.291 8.903 -0.612 RESID 54 (E): N 118.755 118.755 119.360 -0.605 RESID 54 (E): HA 3.690 3.690 3.857 -0.167 RESID 54 (E): C 179.450 179.450 179.280 0.170 RESID 54 (E): CA 59.846 59.846 59.693 0.153 RESID 54 (E): CB 28.961 28.961 29.042 -0.081 RESID 54 (E): H 8.613 8.613 8.188 0.425 RESID 55 (R): N 119.023 119.023 118.779 0.244 RESID 55 (R): HA 4.007 4.007 4.072 -0.065 RESID 55 (R): C 178.908 178.908 178.843 0.065 RESID 55 (R): CA 59.150 59.150 58.189 0.961 RESID 55 (R): CB 29.846 29.846 29.446 0.400 RESID 55 (R): H 8.006 8.006 8.314 -0.308 RESID 56 (H): N 119.517 119.517 119.899 -0.382 RESID 56 (H): HA 4.112 4.112 4.344 -0.232 RESID 56 (H): C 178.078 178.078 177.867 0.211 RESID 56 (H): CA 60.357 60.357 59.523 0.834 RESID 56 (H): CB 26.817 26.817 29.693 -2.876 RESID 56 (H): H 7.921 7.921 8.103 -0.182 RESID 57 (V): N 121.280 121.280 120.133 1.147 RESID 57 (V): HA 3.444 3.444 3.475 -0.031 RESID 57 (V): C 177.845 177.845 178.322 -0.477 RESID 57 (V): CA 67.388 67.388 65.976 1.412 RESID 57 (V): CB 31.749 31.749 30.602 1.147 RESID 57 (V): H 8.131 8.131 8.055 0.076 RESID 58 (Q): N 115.274 115.274 117.288 -2.014 RESID 58 (Q): HA 3.998 3.998 4.300 -0.302 RESID 58 (Q): C 178.690 178.690 178.339 0.351 RESID 58 (Q): CA 57.951 57.951 58.518 -0.567 RESID 58 (Q): CB 28.260 28.260 28.274 -0.014 RESID 58 (Q): H 7.745 7.745 8.488 -0.743 RESID 59 (T): N 112.271 112.271 112.425 -0.154 RESID 59 (T): HA 4.078 4.078 4.030 0.048 RESID 59 (T): C 176.280 176.280 176.093 0.187 RESID 59 (T): CA 65.185 65.185 66.142 -0.957 RESID 59 (T): CB 69.186 69.186 68.319 0.867 RESID 59 (T): H 7.658 7.658 7.733 -0.075 RESID 60 (H): N 117.387 117.387 120.389 -3.002 RESID 60 (H): HA 4.362 4.362 4.218 0.144 RESID 60 (H): C 175.307 175.307 176.041 -0.734 RESID 60 (H): CA 57.055 57.055 58.593 -1.538 RESID 60 (H): CB 28.186 28.186 29.497 -1.311 RESID 60 (H): H 7.226 7.226 7.574 -0.348 RESID 61 (F): N 118.105 118.105 115.883 2.222 RESID 61 (F): HA 4.647 4.647 4.479 0.168 RESID 61 (F): C 175.798 175.798 176.826 -1.028 RESID 61 (F): CA 57.751 57.751 59.832 -2.081 RESID 61 (F): CB 39.569 39.569 39.303 0.266 RESID 61 (F): H 7.601 7.601 7.188 0.413 RESID 62 (D): N 120.979 120.979 118.204 2.775 RESID 62 (D): HA 4.577 4.577 4.503 0.074 RESID 62 (D): C 176.531 176.531 176.916 -0.385 RESID 62 (D): CA 54.888 54.888 56.258 -1.370 RESID 62 (D): CB 41.210 41.210 42.400 -1.190 RESID 62 (D): H 8.021 8.021 8.225 -0.204 RESID 63 (Q): N 120.043 120.043 114.235 5.808 RESID 63 (Q): HA 4.271 4.271 3.933 0.338 RESID 63 (Q): C 175.955 175.955 175.350 0.605 RESID 63 (Q): CA 56.147 56.147 57.108 -0.961 RESID 63 (Q): CB 29.184 29.184 26.139 3.045 RESID 63 (Q): H 8.274 8.274 8.568 -0.294 RESID 64 (N): N 119.150 119.150 113.914 5.236 RESID 64 (N): HA 4.668 4.668 4.374 0.294 RESID 64 (N): C 175.159 175.159 175.012 0.147 RESID 64 (N): CA 53.645 53.645 54.589 -0.944 RESID 64 (N): CB 38.855 38.855 36.814 2.041 RESID 64 (N): H 8.406 8.406 8.454 -0.048 RESID 65 (V): N 119.684 119.684 109.399 10.285 RESID 65 (V): HA 4.039 4.039 3.458 0.581 RESID 65 (V): C 175.835 175.835 175.981 -0.146 RESID 65 (V): CA 62.523 62.523 63.461 -0.938 RESID 65 (V): CB 32.584 32.584 29.773 2.811 RESID 65 (V): H 7.904 7.904 7.886 0.018 RESID 66 (L): N 124.819 124.819 115.160 9.659 RESID 66 (L): HA 4.267 4.267 3.857 0.410 RESID 66 (L): C 176.316 176.316 176.442 -0.126 RESID 66 (L): CA 54.899 54.899 56.661 -1.762 RESID 66 (L): CB 42.404 42.404 40.826 1.578 RESID 66 (L): H 8.115 8.115 8.111 0.004 RESID 67 (N): N 119.012 119.012 117.211 1.801 RESID 67 (N): HA 4.635 4.635 4.634 0.001 RESID 67 (N): C 174.316 174.316 174.325 -0.009 RESID 67 (N): CA 52.964 52.964 52.823 0.141 RESID 67 (N): CB 39.576 39.576 39.182 0.394 RESID 67 (N): H 8.057 8.057 7.670 0.387 RESID 68 (F): N 121.187 121.187 119.289 1.898 RESID 68 (F): HA 4.654 4.654 4.568 0.086 RESID 68 (F): C 174.610 174.610 176.525 -1.915 RESID 68 (F): CA 57.397 57.397 58.877 -1.480 RESID 68 (F): CB 39.724 39.724 39.345 0.379 RESID 68 (F): H 8.208 8.208 8.461 -0.253 N HA C CA CB H RESID 3 (H): 2.801 -0.059 0.063 0.365 -0.767 0.447 RESID 4 (M): -2.915 -0.058 0.735 1.677 1.393 -0.124 RESID 5 (D): -1.181 -0.938 1.114 1.494 -2.632 0.553 RESID 6 (V): -0.788 -0.136 0.738 0.528 1.175 -0.066 RESID 7 (H): 5.581 0.149 0.254 -1.520 3.289 -0.019 RESID 8 (K): 3.119 -0.254 -0.378 0.800 1.653 0.085 RESID 9 (K): 2.468 -0.269 -0.093 -0.017 0.242 -0.034 RESID 10 (C): 4.374 0.067 ----- 0.064 3.705 0.120 RESID 11 (P): ----- 0.237 0.959 -1.199 0.670 ----- RESID 12 (L): 3.353 0.026 -1.876 -0.721 2.414 1.580 RESID 13 (C): 6.852 0.346 -1.558 0.329 1.773 0.384 RESID 14 (E): -2.437 0.010 -0.141 0.509 1.268 0.028 RESID 15 (L): 2.912 -0.393 -1.587 1.716 -0.008 1.198 RESID 16 (M): -2.211 0.243 -0.277 -1.923 0.803 -0.340 RESID 17 (F): -0.922 -0.490 ----- -0.088 -0.427 -0.118 RESID 18 (P): ----- -0.412 ----- 0.436 -0.619 ----- RESID 19 (P): ----- -0.069 0.276 -0.703 -0.107 ----- RESID 20 (N): 0.331 -0.025 -0.515 -0.125 -0.515 0.242 RESID 21 (Y): 1.832 -0.358 0.113 1.619 0.133 -0.221 RESID 22 (D): 4.336 -0.360 -0.191 1.818 -0.523 -0.689 RESID 23 (Q): 4.150 -0.142 -0.357 -0.244 -0.664 0.041 RESID 24 (S): 1.629 -0.113 0.996 0.771 -0.611 -0.538 RESID 25 (K): 0.278 -0.042 0.949 -0.146 -0.398 0.179 RESID 26 (F): 1.595 0.030 -0.209 0.374 0.245 -0.118 RESID 27 (E): 0.128 0.033 -0.062 -0.099 -0.673 0.464 RESID 28 (E): 0.202 -0.087 0.591 -0.238 0.620 -0.546 RESID 29 (H): -0.955 -0.233 1.098 1.047 -2.979 0.436 RESID 30 (V): 2.280 -0.333 0.133 1.843 0.966 0.111 RESID 31 (E): -3.709 0.138 -0.226 -0.640 0.078 -0.423 RESID 32 (S): 3.487 -0.022 -0.250 -0.435 -0.515 0.246 RESID 33 (H): -0.324 0.011 -0.293 -1.035 -1.044 -0.191 RESID 34 (W): 1.073 -0.347 -1.094 0.974 0.357 0.309 RESID 35 (K): -1.589 0.131 -0.527 1.115 2.373 -0.203 RESID 36 (V): -2.454 0.207 0.413 0.114 0.809 -0.034 RESID 37 (C): 1.456 -0.126 ----- 2.039 2.800 0.085 RESID 38 (P): ----- 0.106 0.545 -0.879 0.589 ----- RESID 39 (M): 5.226 -0.061 0.771 0.219 -1.052 1.522 RESID 40 (C): 1.312 0.410 0.101 -0.037 2.302 0.287 RESID 41 (S): 0.134 0.102 0.008 0.701 0.187 -0.712 RESID 42 (E): 4.365 -0.523 -0.843 3.003 -1.543 0.418 RESID 43 (Q): -0.877 0.221 -0.073 -0.283 0.422 -0.642 RESID 44 (F): -1.269 0.059 ----- -0.728 0.453 0.239 RESID 45 (P): ----- -0.061 ----- 0.084 0.246 ----- RESID 46 (P): ----- -0.101 0.255 -0.018 -0.079 ----- RESID 47 (D): -1.855 -0.035 -0.231 -0.509 -0.618 0.015 RESID 48 (Y): 1.582 -0.139 -0.229 -0.104 -0.380 0.097 RESID 49 (D): 5.244 -0.433 0.517 1.769 -0.078 0.029 RESID 50 (Q): 2.296 -0.120 -0.335 -0.469 -0.722 -0.120 RESID 51 (Q): -0.605 -0.032 0.559 0.491 -0.474 -0.037 RESID 52 (V): 1.646 -0.199 1.410 0.963 0.612 0.144 RESID 53 (F): 0.116 -0.102 -0.399 0.082 0.191 -0.612 RESID 54 (E): -0.605 -0.167 0.170 0.153 -0.081 0.425 RESID 55 (R): 0.244 -0.065 0.065 0.961 0.400 -0.308 RESID 56 (H): -0.382 -0.232 0.211 0.834 -2.876 -0.182 RESID 57 (V): 1.147 -0.031 -0.477 1.412 1.147 0.076 RESID 58 (Q): -2.014 -0.302 0.351 -0.567 -0.014 -0.743 RESID 59 (T): -0.154 0.048 0.187 -0.957 0.867 -0.075 RESID 60 (H): -3.002 0.144 -0.734 -1.538 -1.311 -0.348 RESID 61 (F): 2.222 0.168 -1.028 -2.081 0.266 0.413 RESID 62 (D): 2.775 0.074 -0.385 -1.370 -1.190 -0.204 RESID 63 (Q): 5.808 0.338 0.605 -0.961 3.045 -0.294 RESID 64 (N): 5.236 0.294 0.147 -0.944 2.041 -0.048 RESID 65 (V): 10.285 0.581 -0.146 -0.938 2.811 0.018 RESID 66 (L): 9.659 0.410 -0.126 -1.762 1.578 0.004 RESID 67 (N): 1.801 0.001 -0.009 0.141 0.394 0.387 RESID 68 (F): 1.898 0.086 -1.915 -1.480 0.379 -0.253 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 60 Average Difference: -1.450 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 67 Average Difference: 0.043 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.688 ppm Count: 61 Average Difference: 0.036 +/- 0.692 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 67 Average Difference: -0.075 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 67 Average Difference: -0.326 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 60 Average Difference: -0.039 +/- 0.455 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.615 -0.184 RESID 2 (P): C 176.542 176.542 175.500 1.042 RESID 2 (P): CA 62.968 62.968 62.837 0.131 RESID 2 (P): CB 32.299 32.299 32.424 -0.125 RESID 3 (H): N 119.528 119.528 122.985 -3.457 RESID 3 (H): HA 4.643 4.643 4.509 0.134 RESID 3 (H): C 174.598 174.598 176.572 -1.974 RESID 3 (H): CA 55.726 55.726 56.321 -0.595 RESID 3 (H): CB 29.495 29.495 31.623 -2.128 RESID 3 (H): H 8.651 8.651 8.407 0.244 RESID 4 (M): N 122.541 122.541 115.508 7.033 RESID 4 (M): HA 4.474 4.474 4.116 0.358 RESID 4 (M): C 175.419 175.419 175.562 -0.143 RESID 4 (M): CA 55.207 55.207 57.197 -1.990 RESID 4 (M): CB 33.158 33.158 32.119 1.039 RESID 4 (M): H 8.403 8.403 8.474 -0.071 RESID 5 (D): N 122.333 122.333 122.802 -0.469 RESID 5 (D): HA 4.625 4.625 4.714 -0.089 RESID 5 (D): C 175.734 175.734 175.232 0.502 RESID 5 (D): CA 54.259 54.259 54.231 0.028 RESID 5 (D): CB 41.323 41.323 41.860 -0.537 RESID 5 (D): H 8.513 8.513 8.271 0.242 RESID 6 (V): N 118.762 118.762 125.200 -6.438 RESID 6 (V): HA 4.145 4.145 4.621 -0.476 RESID 6 (V): C 175.686 175.686 173.709 1.977 RESID 6 (V): CA 61.855 61.855 61.179 0.676 RESID 6 (V): CB 32.997 32.997 31.828 1.169 RESID 6 (V): H 8.011 8.011 7.603 0.408 RESID 7 (H): N 121.430 121.430 117.818 3.612 RESID 7 (H): HA 4.499 4.499 4.570 -0.071 RESID 7 (H): C 174.456 174.456 175.440 -0.984 RESID 7 (H): CA 56.097 56.097 56.323 -0.226 RESID 7 (H): CB 30.624 30.624 29.988 0.636 RESID 7 (H): H 8.323 8.323 8.096 0.227 RESID 8 (K): N 122.591 122.591 122.231 0.360 RESID 8 (K): HA 4.321 4.321 4.461 -0.140 RESID 8 (K): C 174.443 174.443 174.840 -0.397 RESID 8 (K): CA 55.896 55.896 55.187 0.709 RESID 8 (K): CB 33.984 33.984 32.734 1.250 RESID 8 (K): H 8.515 8.515 7.955 0.560 RESID 9 (K): N 124.787 124.787 124.237 0.550 RESID 9 (K): HA 5.178 5.178 5.289 -0.111 RESID 9 (K): C 176.374 176.374 176.815 -0.441 RESID 9 (K): CA 54.570 54.570 54.768 -0.198 RESID 9 (K): CB 35.487 35.487 34.110 1.377 RESID 9 (K): H 8.383 8.383 8.294 0.089 RESID 10 (C): N 129.698 129.698 124.070 5.628 RESID 10 (C): HA 4.816 4.816 4.557 0.259 RESID 10 (C): CA 57.960 57.960 59.669 -1.709 RESID 10 (C): CB 30.731 30.731 25.929 4.802 RESID 10 (C): H 8.999 8.999 8.987 0.012 RESID 11 (P): HA 4.582 4.582 4.492 0.090 RESID 11 (P): C 177.219 177.219 176.458 0.761 RESID 11 (P): CA 64.201 64.201 65.050 -0.849 RESID 11 (P): CB 32.321 32.321 31.939 0.382 RESID 12 (L): N 121.846 121.846 117.498 4.348 RESID 12 (L): HA 4.406 4.406 4.249 0.157 RESID 12 (L): C 176.492 176.492 177.814 -1.322 RESID 12 (L): CA 55.144 55.144 56.642 -1.498 RESID 12 (L): CB 43.242 43.242 41.654 1.588 RESID 12 (L): H 9.347 9.347 8.257 1.090 RESID 13 (C): N 119.509 119.509 116.693 2.816 RESID 13 (C): HA 4.941 4.941 4.698 0.243 RESID 13 (C): C 173.792 173.792 174.736 -0.944 RESID 13 (C): CA 58.541 58.541 59.063 -0.522 RESID 13 (C): CB 30.889 30.889 28.538 2.351 RESID 13 (C): H 7.879 7.879 7.435 0.444 RESID 14 (E): N 114.443 114.443 116.898 -2.455 RESID 14 (E): HA 4.164 4.164 4.032 0.132 RESID 14 (E): C 175.831 175.831 174.728 1.103 RESID 14 (E): CA 57.399 57.399 57.338 0.061 RESID 14 (E): CB 28.737 28.737 26.605 2.132 RESID 14 (E): H 8.112 8.112 8.650 -0.538 RESID 15 (L): N 124.338 124.338 119.713 4.625 RESID 15 (L): HA 3.868 3.868 4.627 -0.759 RESID 15 (L): C 174.900 174.900 175.123 -0.223 RESID 15 (L): CA 57.105 57.105 53.560 3.545 RESID 15 (L): CB 43.170 43.170 44.029 -0.859 RESID 15 (L): H 8.403 8.403 7.386 1.017 RESID 16 (M): N 121.138 121.138 122.993 -1.855 RESID 16 (M): HA 4.964 4.964 4.505 0.459 RESID 16 (M): C 175.457 175.457 175.707 -0.250 RESID 16 (M): CA 53.699 53.699 55.332 -1.633 RESID 16 (M): CB 34.779 34.779 33.890 0.889 RESID 16 (M): H 7.738 7.738 8.365 -0.627 RESID 17 (F): N 122.417 122.417 123.302 -0.885 RESID 17 (F): HA 4.534 4.534 5.047 -0.513 RESID 17 (F): CA 55.570 55.570 55.718 -0.148 RESID 17 (F): CB 39.801 39.801 40.129 -0.328 RESID 17 (F): H 8.868 8.868 8.814 0.054 RESID 18 (P): HA 4.557 4.557 5.186 -0.629 RESID 18 (P): CA 61.596 61.596 60.496 1.100 RESID 18 (P): CB 31.065 31.065 32.023 -0.957 RESID 19 (P): HA 4.221 4.221 4.513 -0.292 RESID 19 (P): C 176.899 176.899 175.863 1.036 RESID 19 (P): CA 64.173 64.173 64.065 0.108 RESID 19 (P): CB 31.830 31.830 30.562 1.268 RESID 20 (N): N 113.731 113.731 116.574 -2.843 RESID 20 (N): HA 4.561 4.561 4.707 -0.146 RESID 20 (N): C 174.737 174.737 174.565 0.172 RESID 20 (N): CA 52.884 52.884 52.677 0.207 RESID 20 (N): CB 37.271 37.271 39.414 -2.143 RESID 20 (N): H 8.330 8.330 8.363 -0.033 RESID 21 (Y): N 121.548 121.548 120.292 1.256 RESID 21 (Y): HA 4.204 4.204 4.769 -0.565 RESID 21 (Y): C 174.916 174.916 174.260 0.656 RESID 21 (Y): CA 58.941 58.941 57.260 1.681 RESID 21 (Y): CB 39.454 39.454 39.589 -0.135 RESID 21 (Y): H 7.666 7.666 7.860 -0.194 RESID 22 (D): N 126.191 126.191 121.017 5.174 RESID 22 (D): HA 4.264 4.264 4.544 -0.280 RESID 22 (D): C 176.536 176.536 176.586 -0.050 RESID 22 (D): CA 54.927 54.927 51.985 2.942 RESID 22 (D): CB 42.327 42.327 43.922 -1.595 RESID 22 (D): H 7.832 7.832 8.386 -0.554 RESID 23 (Q): N 127.794 127.794 122.479 5.315 RESID 23 (Q): HA 3.990 3.990 4.133 -0.143 RESID 23 (Q): C 178.011 178.011 177.883 0.128 RESID 23 (Q): CA 58.955 58.955 59.371 -0.416 RESID 23 (Q): CB 27.982 27.982 28.668 -0.686 RESID 23 (Q): H 8.891 8.891 8.851 0.040 RESID 24 (S): N 115.542 115.542 115.118 0.424 RESID 24 (S): HA 4.298 4.298 4.158 0.140 RESID 24 (S): C 177.419 177.419 176.024 1.395 RESID 24 (S): CA 61.975 61.975 62.209 -0.234 RESID 24 (S): CB 61.975 61.975 62.787 -0.812 RESID 24 (S): H 8.479 8.479 8.772 -0.293 RESID 25 (K): N 123.099 123.099 122.434 0.665 RESID 25 (K): HA 4.179 4.179 4.288 -0.109 RESID 25 (K): C 180.064 180.064 178.922 1.142 RESID 25 (K): CA 58.305 58.305 59.081 -0.776 RESID 25 (K): CB 31.671 31.671 32.393 -0.722 RESID 25 (K): H 7.734 7.734 7.572 0.162 RESID 26 (F): N 123.746 123.746 121.639 2.107 RESID 26 (F): HA 3.850 3.850 3.865 -0.015 RESID 26 (F): C 176.469 176.469 176.899 -0.430 RESID 26 (F): CA 61.759 61.759 60.688 1.071 RESID 26 (F): CB 39.163 39.163 39.195 -0.032 RESID 26 (F): H 8.414 8.414 8.298 0.116 RESID 27 (E): N 118.957 118.957 118.651 0.306 RESID 27 (E): HA 3.741 3.741 3.746 -0.005 RESID 27 (E): C 178.777 178.777 179.004 -0.227 RESID 27 (E): CA 59.617 59.617 59.222 0.395 RESID 27 (E): CB 28.682 28.682 28.887 -0.204 RESID 27 (E): H 8.497 8.497 8.383 0.114 RESID 28 (E): N 118.812 118.812 116.919 1.893 RESID 28 (E): HA 3.921 3.921 4.104 -0.183 RESID 28 (E): C 179.241 179.241 178.368 0.873 RESID 28 (E): CA 59.245 59.245 58.675 0.570 RESID 28 (E): CB 29.759 29.759 29.146 0.613 RESID 28 (E): H 7.967 7.967 8.579 -0.612 RESID 29 (H): N 118.117 118.117 119.401 -1.284 RESID 29 (H): HA 4.143 4.143 4.385 -0.242 RESID 29 (H): C 178.484 178.484 177.142 1.342 RESID 29 (H): CA 60.355 60.355 58.009 2.346 RESID 29 (H): CB 27.061 27.061 30.776 -3.715 RESID 29 (H): H 7.791 7.791 7.476 0.315 RESID 30 (V): N 122.416 122.416 119.623 2.793 RESID 30 (V): HA 3.408 3.408 3.747 -0.339 RESID 30 (V): C 178.303 178.303 177.718 0.585 RESID 30 (V): CA 67.875 67.875 66.039 1.836 RESID 30 (V): CB 31.767 31.767 31.064 0.703 RESID 30 (V): H 8.202 8.202 7.928 0.274 RESID 31 (E): N 115.746 115.746 117.920 -2.174 RESID 31 (E): HA 3.725 3.725 2.748 0.977 RESID 31 (E): C 178.071 178.071 177.856 0.215 RESID 31 (E): CA 58.027 58.027 58.281 -0.254 RESID 31 (E): CB 28.771 28.771 28.551 0.220 RESID 31 (E): H 7.969 7.969 8.179 -0.210 RESID 32 (S): N 115.845 115.845 115.294 0.551 RESID 32 (S): HA 4.223 4.223 4.217 0.006 RESID 32 (S): C 174.855 174.855 175.576 -0.721 RESID 32 (S): CA 60.645 60.645 60.022 0.623 RESID 32 (S): CB 62.815 62.815 63.013 -0.198 RESID 32 (S): H 7.584 7.584 7.351 0.233 RESID 33 (H): N 118.635 118.635 119.198 -0.563 RESID 33 (H): HA 4.449 4.449 4.508 -0.059 RESID 33 (H): C 175.524 175.524 176.414 -0.890 RESID 33 (H): CA 57.026 57.026 59.140 -2.114 RESID 33 (H): CB 29.303 29.303 30.538 -1.235 RESID 33 (H): H 7.286 7.286 7.830 -0.544 RESID 34 (W): N 121.219 121.219 119.602 1.617 RESID 34 (W): HA 4.336 4.336 4.792 -0.456 RESID 34 (W): C 175.644 175.644 176.917 -1.273 RESID 34 (W): CA 58.324 58.324 55.875 2.449 RESID 34 (W): CB 29.262 29.262 28.475 0.787 RESID 34 (W): H 7.949 7.949 7.481 0.468 RESID 35 (K): N 122.872 122.872 123.942 -1.070 RESID 35 (K): HA 4.340 4.340 4.075 0.265 RESID 35 (K): C 175.286 175.286 176.067 -0.781 RESID 35 (K): CA 55.606 55.606 55.004 0.602 RESID 35 (K): CB 33.385 33.385 30.866 2.519 RESID 35 (K): H 8.581 8.581 8.919 -0.338 RESID 36 (V): N 122.386 122.386 125.052 -2.666 RESID 36 (V): HA 4.931 4.931 4.684 0.247 RESID 36 (V): C 176.320 176.320 176.245 0.075 RESID 36 (V): CA 60.355 60.355 60.402 -0.047 RESID 36 (V): CB 34.607 34.607 33.537 1.070 RESID 36 (V): H 8.313 8.313 8.360 -0.047 RESID 37 (C): N 130.378 130.378 129.457 0.921 RESID 37 (C): HA 4.904 4.904 5.254 -0.350 RESID 37 (C): CA 57.460 57.460 55.888 1.572 RESID 37 (C): CB 30.638 30.638 28.390 2.248 RESID 37 (C): H 9.165 9.165 9.106 0.059 RESID 38 (P): HA 4.583 4.583 4.409 0.174 RESID 38 (P): C 176.933 176.933 177.288 -0.355 RESID 38 (P): CA 64.220 64.220 65.525 -1.305 RESID 38 (P): CB 32.315 32.315 32.193 0.122 RESID 39 (M): N 119.180 119.180 115.268 3.912 RESID 39 (M): HA 4.534 4.534 4.505 0.029 RESID 39 (M): C 176.454 176.454 178.020 -1.566 RESID 39 (M): CA 55.971 55.971 57.597 -1.626 RESID 39 (M): CB 32.539 32.539 33.299 -0.760 RESID 39 (M): H 9.054 9.054 8.234 0.820 RESID 40 (C): N 118.414 118.414 116.463 1.951 RESID 40 (C): HA 5.023 5.023 4.583 0.440 RESID 40 (C): C 175.288 175.288 175.712 -0.424 RESID 40 (C): CA 58.570 58.570 58.999 -0.429 RESID 40 (C): CB 31.701 31.701 28.011 3.690 RESID 40 (C): H 8.096 8.096 7.914 0.182 RESID 41 (S): N 113.638 113.638 113.267 0.371 RESID 41 (S): HA 4.291 4.291 4.314 -0.023 RESID 41 (S): C 173.193 173.193 172.954 0.239 RESID 41 (S): CA 60.401 60.401 59.447 0.954 RESID 41 (S): CB 62.177 62.177 62.127 0.050 RESID 41 (S): H 7.916 7.916 8.602 -0.686 RESID 42 (E): N 124.849 124.849 119.866 4.983 RESID 42 (E): HA 3.919 3.919 4.408 -0.489 RESID 42 (E): C 174.373 174.373 175.181 -0.808 RESID 42 (E): CA 58.350 58.350 55.209 3.141 RESID 42 (E): CB 29.652 29.652 31.311 -1.659 RESID 42 (E): H 8.483 8.483 8.244 0.239 RESID 43 (Q): N 122.061 122.061 122.877 -0.816 RESID 43 (Q): HA 5.042 5.042 4.701 0.341 RESID 43 (Q): C 175.251 175.251 175.023 0.228 RESID 43 (Q): CA 54.394 54.394 54.878 -0.484 RESID 43 (Q): CB 31.222 31.222 30.575 0.647 RESID 43 (Q): H 8.047 8.047 8.629 -0.582 RESID 44 (F): N 122.827 122.827 123.713 -0.886 RESID 44 (F): HA 4.678 4.678 4.659 0.019 RESID 44 (F): CA 54.994 54.994 55.368 -0.374 RESID 44 (F): CB 39.908 39.908 39.813 0.095 RESID 44 (F): H 9.312 9.312 8.907 0.405 RESID 45 (P): HA 3.531 3.531 4.094 -0.563 RESID 45 (P): CA 61.211 61.211 61.975 -0.764 RESID 45 (P): CB 30.889 30.889 31.132 -0.243 RESID 46 (P): HA 4.164 4.164 4.308 -0.144 RESID 46 (P): C 176.621 176.621 177.980 -1.359 RESID 46 (P): CA 64.451 64.451 65.555 -1.104 RESID 46 (P): CB 31.890 31.890 32.010 -0.120 RESID 47 (D): N 113.411 113.411 115.520 -2.109 RESID 47 (D): HA 4.476 4.476 4.437 0.039 RESID 47 (D): C 175.831 175.831 175.564 0.267 RESID 47 (D): CA 52.883 52.883 54.617 -1.734 RESID 47 (D): CB 39.551 39.551 40.731 -1.180 RESID 47 (D): H 8.028 8.028 8.393 -0.365 RESID 48 (Y): N 122.527 122.527 121.345 1.182 RESID 48 (Y): HA 4.203 4.203 4.278 -0.075 RESID 48 (Y): C 175.189 175.189 174.795 0.394 RESID 48 (Y): CA 58.809 58.809 58.651 0.158 RESID 48 (Y): CB 39.307 39.307 38.882 0.425 RESID 48 (Y): H 7.812 7.812 7.640 0.172 RESID 49 (D): N 125.426 125.426 126.307 -0.881 RESID 49 (D): HA 4.309 4.309 4.553 -0.244 RESID 49 (D): C 176.996 176.996 176.826 0.170 RESID 49 (D): CA 54.877 54.877 54.484 0.393 RESID 49 (D): CB 42.305 42.305 43.603 -1.298 RESID 49 (D): H 8.012 8.012 8.125 -0.113 RESID 50 (Q): N 126.958 126.958 124.360 2.598 RESID 50 (Q): HA 3.989 3.989 4.037 -0.048 RESID 50 (Q): C 177.779 177.779 177.974 -0.195 RESID 50 (Q): CA 58.918 58.918 59.363 -0.445 RESID 50 (Q): CB 28.258 28.258 28.123 0.135 RESID 50 (Q): H 8.873 8.873 8.915 -0.042 RESID 51 (Q): N 117.767 117.767 119.095 -1.328 RESID 51 (Q): HA 4.153 4.153 4.052 0.101 RESID 51 (Q): C 179.003 179.003 178.543 0.460 RESID 51 (Q): CA 59.130 59.130 58.896 0.234 RESID 51 (Q): CB 28.370 28.370 28.581 -0.211 RESID 51 (Q): H 8.425 8.425 8.732 -0.307 RESID 52 (V): N 122.144 122.144 119.590 2.554 RESID 52 (V): HA 3.563 3.563 3.636 -0.073 RESID 52 (V): C 179.252 179.252 177.813 1.439 RESID 52 (V): CA 66.530 66.530 66.057 0.473 RESID 52 (V): CB 31.615 31.615 31.149 0.466 RESID 52 (V): H 7.864 7.864 7.519 0.345 RESID 53 (F): N 122.104 122.104 121.758 0.346 RESID 53 (F): HA 3.776 3.776 4.145 -0.369 RESID 53 (F): C 176.497 176.497 176.742 -0.245 RESID 53 (F): CA 61.517 61.517 61.318 0.199 RESID 53 (F): CB 39.103 39.103 39.238 -0.135 RESID 53 (F): H 8.291 8.291 8.488 -0.197 RESID 54 (E): N 118.755 118.755 119.398 -0.643 RESID 54 (E): HA 3.690 3.690 3.722 -0.032 RESID 54 (E): C 179.450 179.450 179.219 0.231 RESID 54 (E): CA 59.846 59.846 59.696 0.150 RESID 54 (E): CB 28.961 28.961 28.717 0.244 RESID 54 (E): H 8.613 8.613 8.837 -0.224 RESID 55 (R): N 119.023 119.023 118.288 0.735 RESID 55 (R): HA 4.007 4.007 4.045 -0.038 RESID 55 (R): C 178.908 178.908 178.872 0.036 RESID 55 (R): CA 59.150 59.150 58.345 0.805 RESID 55 (R): CB 29.846 29.846 29.708 0.138 RESID 55 (R): H 8.006 8.006 8.257 -0.251 RESID 56 (H): N 119.517 119.517 119.547 -0.030 RESID 56 (H): HA 4.112 4.112 4.226 -0.114 RESID 56 (H): C 178.078 178.078 177.196 0.882 RESID 56 (H): CA 60.357 60.357 59.363 0.994 RESID 56 (H): CB 26.817 26.817 29.421 -2.604 RESID 56 (H): H 7.921 7.921 7.544 0.377 RESID 57 (V): N 121.280 121.280 119.568 1.712 RESID 57 (V): HA 3.444 3.444 3.454 -0.010 RESID 57 (V): C 177.845 177.845 178.169 -0.324 RESID 57 (V): CA 67.388 67.388 65.418 1.970 RESID 57 (V): CB 31.749 31.749 30.414 1.335 RESID 57 (V): H 8.131 8.131 7.904 0.227 RESID 58 (Q): N 115.274 115.274 116.989 -1.715 RESID 58 (Q): HA 3.998 3.998 3.889 0.109 RESID 58 (Q): C 178.690 178.690 178.574 0.116 RESID 58 (Q): CA 57.951 57.951 58.316 -0.365 RESID 58 (Q): CB 28.260 28.260 27.806 0.454 RESID 58 (Q): H 7.745 7.745 8.374 -0.629 RESID 59 (T): N 112.271 112.271 115.451 -3.180 RESID 59 (T): HA 4.078 4.078 4.152 -0.074 RESID 59 (T): C 176.280 176.280 176.182 0.098 RESID 59 (T): CA 65.185 65.185 65.340 -0.155 RESID 59 (T): CB 69.186 69.186 68.968 0.218 RESID 59 (T): H 7.658 7.658 7.625 0.033 RESID 60 (H): N 117.387 117.387 118.334 -0.947 RESID 60 (H): HA 4.362 4.362 4.587 -0.225 RESID 60 (H): C 175.307 175.307 176.907 -1.600 RESID 60 (H): CA 57.055 57.055 57.559 -0.504 RESID 60 (H): CB 28.186 28.186 29.324 -1.138 RESID 60 (H): H 7.226 7.226 7.817 -0.591 RESID 61 (F): N 118.105 118.105 118.634 -0.529 RESID 61 (F): HA 4.647 4.647 4.288 0.359 RESID 61 (F): C 175.798 175.798 176.664 -0.866 RESID 61 (F): CA 57.751 57.751 58.093 -0.342 RESID 61 (F): CB 39.569 39.569 38.529 1.040 RESID 61 (F): H 7.601 7.601 7.769 -0.168 RESID 62 (D): N 120.979 120.979 118.174 2.805 RESID 62 (D): HA 4.577 4.577 4.466 0.111 RESID 62 (D): C 176.531 176.531 176.512 0.019 RESID 62 (D): CA 54.888 54.888 56.786 -1.898 RESID 62 (D): CB 41.210 41.210 42.140 -0.930 RESID 62 (D): H 8.021 8.021 7.799 0.222 RESID 63 (Q): N 120.043 120.043 114.178 5.865 RESID 63 (Q): HA 4.271 4.271 3.938 0.333 RESID 63 (Q): C 175.955 175.955 175.086 0.869 RESID 63 (Q): CA 56.147 56.147 56.831 -0.684 RESID 63 (Q): CB 29.184 29.184 27.015 2.170 RESID 63 (Q): H 8.274 8.274 8.338 -0.064 RESID 64 (N): N 119.150 119.150 116.930 2.220 RESID 64 (N): HA 4.668 4.668 4.421 0.247 RESID 64 (N): C 175.159 175.159 174.367 0.792 RESID 64 (N): CA 53.645 53.645 54.142 -0.497 RESID 64 (N): CB 38.855 38.855 37.373 1.482 RESID 64 (N): H 8.406 8.406 8.369 0.037 RESID 65 (V): N 119.684 119.684 115.386 4.298 RESID 65 (V): HA 4.039 4.039 3.641 0.398 RESID 65 (V): C 175.835 175.835 176.816 -0.981 RESID 65 (V): CA 62.523 62.523 63.345 -0.822 RESID 65 (V): CB 32.584 32.584 29.531 3.053 RESID 65 (V): H 7.904 7.904 8.143 -0.239 RESID 66 (L): N 124.819 124.819 117.693 7.126 RESID 66 (L): HA 4.267 4.267 3.906 0.361 RESID 66 (L): C 176.316 176.316 176.656 -0.340 RESID 66 (L): CA 54.899 54.899 57.761 -2.861 RESID 66 (L): CB 42.404 42.404 40.244 2.160 RESID 66 (L): H 8.115 8.115 8.958 -0.843 RESID 67 (N): N 119.012 119.012 118.009 1.003 RESID 67 (N): HA 4.635 4.635 4.776 -0.141 RESID 67 (N): C 174.316 174.316 176.589 -2.273 RESID 67 (N): CA 52.964 52.964 52.947 0.017 RESID 67 (N): CB 39.576 39.576 40.713 -1.137 RESID 67 (N): H 8.057 8.057 8.133 -0.076 RESID 68 (F): N 121.187 121.187 120.225 0.962 RESID 68 (F): HA 4.654 4.654 4.142 0.512 RESID 68 (F): C 174.610 174.610 174.401 0.209 RESID 68 (F): CA 57.397 57.397 61.050 -3.653 RESID 68 (F): CB 39.724 39.724 37.982 1.742 RESID 68 (F): H 8.208 8.208 8.599 -0.391 N HA C CA CB H RESID 3 (H): -3.457 0.134 -1.974 -0.595 -2.128 0.244 RESID 4 (M): 7.033 0.358 -0.143 -1.990 1.039 -0.071 RESID 5 (D): -0.469 -0.089 0.502 0.028 -0.537 0.242 RESID 6 (V): -6.438 -0.476 1.977 0.676 1.169 0.408 RESID 7 (H): 3.612 -0.071 -0.984 -0.226 0.636 0.227 RESID 8 (K): 0.360 -0.140 -0.397 0.709 1.250 0.560 RESID 9 (K): 0.550 -0.111 -0.441 -0.198 1.377 0.089 RESID 10 (C): 5.628 0.259 ----- -1.709 4.802 0.012 RESID 11 (P): ----- 0.090 0.761 -0.849 0.382 ----- RESID 12 (L): 4.348 0.157 -1.322 -1.498 1.588 1.090 RESID 13 (C): 2.816 0.243 -0.944 -0.522 2.351 0.444 RESID 14 (E): -2.455 0.132 1.103 0.061 2.132 -0.538 RESID 15 (L): 4.625 -0.759 -0.223 3.545 -0.859 1.017 RESID 16 (M): -1.855 0.459 -0.250 -1.633 0.889 -0.627 RESID 17 (F): -0.885 -0.513 ----- -0.148 -0.328 0.054 RESID 18 (P): ----- -0.629 ----- 1.100 -0.957 ----- RESID 19 (P): ----- -0.292 1.036 0.108 1.268 ----- RESID 20 (N): -2.843 -0.146 0.172 0.207 -2.143 -0.033 RESID 21 (Y): 1.256 -0.565 0.656 1.681 -0.135 -0.194 RESID 22 (D): 5.174 -0.280 -0.050 2.942 -1.595 -0.554 RESID 23 (Q): 5.315 -0.143 0.128 -0.416 -0.686 0.040 RESID 24 (S): 0.424 0.140 1.395 -0.234 -0.812 -0.293 RESID 25 (K): 0.665 -0.109 1.142 -0.776 -0.722 0.162 RESID 26 (F): 2.107 -0.015 -0.430 1.071 -0.032 0.116 RESID 27 (E): 0.306 -0.005 -0.227 0.395 -0.204 0.114 RESID 28 (E): 1.893 -0.183 0.873 0.570 0.613 -0.612 RESID 29 (H): -1.284 -0.242 1.342 2.346 -3.715 0.315 RESID 30 (V): 2.793 -0.339 0.585 1.836 0.703 0.274 RESID 31 (E): -2.174 0.977 0.215 -0.254 0.220 -0.210 RESID 32 (S): 0.551 0.006 -0.721 0.623 -0.198 0.233 RESID 33 (H): -0.563 -0.059 -0.890 -2.114 -1.235 -0.544 RESID 34 (W): 1.617 -0.456 -1.273 2.449 0.787 0.468 RESID 35 (K): -1.070 0.265 -0.781 0.602 2.519 -0.338 RESID 36 (V): -2.666 0.247 0.075 -0.047 1.070 -0.047 RESID 37 (C): 0.921 -0.350 ----- 1.572 2.248 0.059 RESID 38 (P): ----- 0.174 -0.355 -1.305 0.122 ----- RESID 39 (M): 3.912 0.029 -1.566 -1.626 -0.760 0.820 RESID 40 (C): 1.951 0.440 -0.424 -0.429 3.690 0.182 RESID 41 (S): 0.371 -0.023 0.239 0.954 0.050 -0.686 RESID 42 (E): 4.983 -0.489 -0.808 3.141 -1.659 0.239 RESID 43 (Q): -0.816 0.341 0.228 -0.484 0.647 -0.582 RESID 44 (F): -0.886 0.019 ----- -0.374 0.095 0.405 RESID 45 (P): ----- -0.563 ----- -0.764 -0.243 ----- RESID 46 (P): ----- -0.144 -1.359 -1.104 -0.120 ----- RESID 47 (D): -2.109 0.039 0.267 -1.734 -1.180 -0.365 RESID 48 (Y): 1.182 -0.075 0.394 0.158 0.425 0.172 RESID 49 (D): -0.881 -0.244 0.170 0.393 -1.298 -0.113 RESID 50 (Q): 2.598 -0.048 -0.195 -0.445 0.135 -0.042 RESID 51 (Q): -1.328 0.101 0.460 0.234 -0.211 -0.307 RESID 52 (V): 2.554 -0.073 1.439 0.473 0.466 0.345 RESID 53 (F): 0.346 -0.369 -0.245 0.199 -0.135 -0.197 RESID 54 (E): -0.643 -0.032 0.231 0.150 0.244 -0.224 RESID 55 (R): 0.735 -0.038 0.036 0.805 0.138 -0.251 RESID 56 (H): -0.030 -0.114 0.882 0.994 -2.604 0.377 RESID 57 (V): 1.712 -0.010 -0.324 1.970 1.335 0.227 RESID 58 (Q): -1.715 0.109 0.116 -0.365 0.454 -0.629 RESID 59 (T): -3.180 -0.074 0.098 -0.155 0.218 0.033 RESID 60 (H): -0.947 -0.225 -1.600 -0.504 -1.138 -0.591 RESID 61 (F): -0.529 0.359 -0.866 -0.342 1.040 -0.168 RESID 62 (D): 2.805 0.111 0.019 -1.898 -0.930 0.222 RESID 63 (Q): 5.865 0.333 0.869 -0.684 2.170 -0.064 RESID 64 (N): 2.220 0.247 0.792 -0.497 1.482 0.037 RESID 65 (V): 4.298 0.398 -0.981 -0.822 3.053 -0.239 RESID 66 (L): 7.126 0.361 -0.340 -2.861 2.160 -0.843 RESID 67 (N): 1.003 -0.141 -2.273 0.017 -1.137 -0.076 RESID 68 (F): 0.962 0.512 0.209 -3.653 1.742 -0.391 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 60 Average Difference: -0.957 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 67 Average Difference: 0.027 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 61 Average Difference: 0.048 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 67 Average Difference: 0.017 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 67 Average Difference: -0.282 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 60 Average Difference: 0.010 +/- 0.407 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.450 -0.019 RESID 2 (P): C 176.542 176.542 176.145 0.397 RESID 2 (P): CA 62.968 62.968 62.484 0.484 RESID 2 (P): CB 32.299 32.299 31.914 0.385 RESID 3 (H): N 119.528 119.528 116.887 2.641 RESID 3 (H): HA 4.643 4.643 4.351 0.292 RESID 3 (H): C 174.598 174.598 174.041 0.557 RESID 3 (H): CA 55.726 55.726 56.528 -0.802 RESID 3 (H): CB 29.495 29.495 29.127 0.368 RESID 3 (H): H 8.651 8.651 7.761 0.890 RESID 4 (M): N 122.541 122.541 123.056 -0.515 RESID 4 (M): HA 4.474 4.474 4.812 -0.338 RESID 4 (M): C 175.419 175.419 174.622 0.797 RESID 4 (M): CA 55.207 55.207 54.730 0.477 RESID 4 (M): CB 33.158 33.158 36.157 -2.999 RESID 4 (M): H 8.403 8.403 8.222 0.181 RESID 5 (D): N 122.333 122.333 126.549 -4.216 RESID 5 (D): HA 4.625 4.625 4.584 0.041 RESID 5 (D): C 175.734 175.734 175.389 0.345 RESID 5 (D): CA 54.259 54.259 55.136 -0.877 RESID 5 (D): CB 41.323 41.323 40.990 0.333 RESID 5 (D): H 8.513 8.513 8.629 -0.116 RESID 6 (V): N 118.762 118.762 124.483 -5.721 RESID 6 (V): HA 4.145 4.145 4.702 -0.557 RESID 6 (V): C 175.686 175.686 174.572 1.114 RESID 6 (V): CA 61.855 61.855 60.913 0.942 RESID 6 (V): CB 32.997 32.997 32.183 0.814 RESID 6 (V): H 8.011 8.011 8.614 -0.603 RESID 7 (H): N 121.430 121.430 118.028 3.402 RESID 7 (H): HA 4.499 4.499 4.693 -0.194 RESID 7 (H): C 174.456 174.456 175.202 -0.746 RESID 7 (H): CA 56.097 56.097 56.150 -0.053 RESID 7 (H): CB 30.624 30.624 30.369 0.255 RESID 7 (H): H 8.323 8.323 7.978 0.345 RESID 8 (K): N 122.591 122.591 122.062 0.529 RESID 8 (K): HA 4.321 4.321 4.513 -0.192 RESID 8 (K): C 174.443 174.443 175.074 -0.631 RESID 8 (K): CA 55.896 55.896 55.606 0.290 RESID 8 (K): CB 33.984 33.984 33.054 0.930 RESID 8 (K): H 8.515 8.515 7.975 0.540 RESID 9 (K): N 124.787 124.787 122.790 1.997 RESID 9 (K): HA 5.178 5.178 5.617 -0.439 RESID 9 (K): C 176.374 176.374 176.355 0.019 RESID 9 (K): CA 54.570 54.570 54.669 -0.099 RESID 9 (K): CB 35.487 35.487 35.444 0.043 RESID 9 (K): H 8.383 8.383 8.385 -0.002 RESID 10 (C): N 129.698 129.698 125.537 4.161 RESID 10 (C): HA 4.816 4.816 4.599 0.217 RESID 10 (C): CA 57.960 57.960 57.211 0.749 RESID 10 (C): CB 30.731 30.731 26.266 4.465 RESID 10 (C): H 8.999 8.999 8.966 0.033 RESID 11 (P): HA 4.582 4.582 4.303 0.279 RESID 11 (P): C 177.219 177.219 176.345 0.874 RESID 11 (P): CA 64.201 64.201 65.361 -1.160 RESID 11 (P): CB 32.321 32.321 31.500 0.821 RESID 12 (L): N 121.846 121.846 117.606 4.240 RESID 12 (L): HA 4.406 4.406 4.337 0.069 RESID 12 (L): C 176.492 176.492 178.253 -1.761 RESID 12 (L): CA 55.144 55.144 55.849 -0.705 RESID 12 (L): CB 43.242 43.242 40.882 2.360 RESID 12 (L): H 9.347 9.347 8.032 1.315 RESID 13 (C): N 119.509 119.509 112.329 7.180 RESID 13 (C): HA 4.941 4.941 4.703 0.238 RESID 13 (C): C 173.792 173.792 175.379 -1.587 RESID 13 (C): CA 58.541 58.541 58.093 0.448 RESID 13 (C): CB 30.889 30.889 30.325 0.564 RESID 13 (C): H 7.879 7.879 7.760 0.119 RESID 14 (E): N 114.443 114.443 117.063 -2.620 RESID 14 (E): HA 4.164 4.164 3.952 0.212 RESID 14 (E): C 175.831 175.831 174.935 0.896 RESID 14 (E): CA 57.399 57.399 57.063 0.336 RESID 14 (E): CB 28.737 28.737 26.592 2.145 RESID 14 (E): H 8.112 8.112 8.759 -0.647 RESID 15 (L): N 124.338 124.338 120.811 3.527 RESID 15 (L): HA 3.868 3.868 4.282 -0.414 RESID 15 (L): C 174.900 174.900 175.887 -0.987 RESID 15 (L): CA 57.105 57.105 55.060 2.045 RESID 15 (L): CB 43.170 43.170 43.116 0.054 RESID 15 (L): H 8.403 8.403 7.375 1.028 RESID 16 (M): N 121.138 121.138 125.465 -4.327 RESID 16 (M): HA 4.964 4.964 4.542 0.422 RESID 16 (M): C 175.457 175.457 175.150 0.307 RESID 16 (M): CA 53.699 53.699 55.488 -1.789 RESID 16 (M): CB 34.779 34.779 33.535 1.244 RESID 16 (M): H 7.738 7.738 8.252 -0.514 RESID 17 (F): N 122.417 122.417 126.838 -4.421 RESID 17 (F): HA 4.534 4.534 5.019 -0.485 RESID 17 (F): CA 55.570 55.570 55.583 -0.013 RESID 17 (F): CB 39.801 39.801 39.460 0.341 RESID 17 (F): H 8.868 8.868 9.190 -0.322 RESID 18 (P): HA 4.557 4.557 5.093 -0.536 RESID 18 (P): CA 61.596 61.596 60.540 1.056 RESID 18 (P): CB 31.065 31.065 32.061 -0.996 RESID 19 (P): HA 4.221 4.221 4.434 -0.213 RESID 19 (P): C 176.899 176.899 176.174 0.725 RESID 19 (P): CA 64.173 64.173 63.969 0.203 RESID 19 (P): CB 31.830 31.830 30.841 0.989 RESID 20 (N): N 113.731 113.731 116.640 -2.909 RESID 20 (N): HA 4.561 4.561 4.670 -0.109 RESID 20 (N): C 174.737 174.737 175.501 -0.764 RESID 20 (N): CA 52.884 52.884 53.038 -0.154 RESID 20 (N): CB 37.271 37.271 38.880 -1.609 RESID 20 (N): H 8.330 8.330 8.085 0.245 RESID 21 (Y): N 121.548 121.548 120.394 1.154 RESID 21 (Y): HA 4.204 4.204 4.627 -0.423 RESID 21 (Y): C 174.916 174.916 174.860 0.056 RESID 21 (Y): CA 58.941 58.941 57.493 1.448 RESID 21 (Y): CB 39.454 39.454 39.495 -0.041 RESID 21 (Y): H 7.666 7.666 8.012 -0.346 RESID 22 (D): N 126.191 126.191 121.621 4.570 RESID 22 (D): HA 4.264 4.264 4.601 -0.337 RESID 22 (D): C 176.536 176.536 176.574 -0.038 RESID 22 (D): CA 54.927 54.927 52.957 1.970 RESID 22 (D): CB 42.327 42.327 43.386 -1.059 RESID 22 (D): H 7.832 7.832 8.449 -0.617 RESID 23 (Q): N 127.794 127.794 123.075 4.719 RESID 23 (Q): HA 3.990 3.990 4.069 -0.079 RESID 23 (Q): C 178.011 178.011 178.345 -0.334 RESID 23 (Q): CA 58.955 58.955 59.121 -0.166 RESID 23 (Q): CB 27.982 27.982 28.663 -0.681 RESID 23 (Q): H 8.891 8.891 8.837 0.054 RESID 24 (S): N 115.542 115.542 112.977 2.565 RESID 24 (S): HA 4.298 4.298 4.349 -0.051 RESID 24 (S): C 177.419 177.419 176.214 1.205 RESID 24 (S): CA 61.975 61.975 61.897 0.078 RESID 24 (S): CB 61.975 61.975 62.983 -1.008 RESID 24 (S): H 8.479 8.479 9.055 -0.576 RESID 25 (K): N 123.099 123.099 122.310 0.789 RESID 25 (K): HA 4.179 4.179 4.170 0.009 RESID 25 (K): C 180.064 180.064 179.292 0.772 RESID 25 (K): CA 58.305 58.305 58.510 -0.205 RESID 25 (K): CB 31.671 31.671 31.955 -0.284 RESID 25 (K): H 7.734 7.734 7.708 0.026 RESID 26 (F): N 123.746 123.746 121.863 1.883 RESID 26 (F): HA 3.850 3.850 4.128 -0.278 RESID 26 (F): C 176.469 176.469 176.958 -0.489 RESID 26 (F): CA 61.759 61.759 61.236 0.523 RESID 26 (F): CB 39.163 39.163 39.142 0.021 RESID 26 (F): H 8.414 8.414 8.450 -0.036 RESID 27 (E): N 118.957 118.957 118.863 0.094 RESID 27 (E): HA 3.741 3.741 3.717 0.024 RESID 27 (E): C 178.777 178.777 178.968 -0.191 RESID 27 (E): CA 59.617 59.617 59.553 0.064 RESID 27 (E): CB 28.682 28.682 29.306 -0.624 RESID 27 (E): H 8.497 8.497 7.920 0.577 RESID 28 (E): N 118.812 118.812 117.866 0.946 RESID 28 (E): HA 3.921 3.921 4.029 -0.108 RESID 28 (E): C 179.241 179.241 178.075 1.166 RESID 28 (E): CA 59.245 59.245 58.607 0.638 RESID 28 (E): CB 29.759 29.759 29.023 0.736 RESID 28 (E): H 7.967 7.967 8.725 -0.758 RESID 29 (H): N 118.117 118.117 119.255 -1.138 RESID 29 (H): HA 4.143 4.143 4.461 -0.318 RESID 29 (H): C 178.484 178.484 177.607 0.877 RESID 29 (H): CA 60.355 60.355 57.901 2.454 RESID 29 (H): CB 27.061 27.061 30.675 -3.614 RESID 29 (H): H 7.791 7.791 7.649 0.142 RESID 30 (V): N 122.416 122.416 119.145 3.271 RESID 30 (V): HA 3.408 3.408 3.413 -0.005 RESID 30 (V): C 178.303 178.303 178.086 0.217 RESID 30 (V): CA 67.875 67.875 65.714 2.161 RESID 30 (V): CB 31.767 31.767 31.631 0.136 RESID 30 (V): H 8.202 8.202 7.887 0.315 RESID 31 (E): N 115.746 115.746 118.174 -2.428 RESID 31 (E): HA 3.725 3.725 3.095 0.630 RESID 31 (E): C 178.071 178.071 176.865 1.206 RESID 31 (E): CA 58.027 58.027 57.802 0.225 RESID 31 (E): CB 28.771 28.771 28.646 0.125 RESID 31 (E): H 7.969 7.969 8.115 -0.146 RESID 32 (S): N 115.845 115.845 112.370 3.475 RESID 32 (S): HA 4.223 4.223 4.291 -0.068 RESID 32 (S): C 174.855 174.855 175.069 -0.214 RESID 32 (S): CA 60.645 60.645 60.389 0.257 RESID 32 (S): CB 62.815 62.815 63.148 -0.333 RESID 32 (S): H 7.584 7.584 7.346 0.238 RESID 33 (H): N 118.635 118.635 117.700 0.935 RESID 33 (H): HA 4.449 4.449 4.663 -0.214 RESID 33 (H): C 175.524 175.524 175.771 -0.247 RESID 33 (H): CA 57.026 57.026 58.229 -1.203 RESID 33 (H): CB 29.303 29.303 30.964 -1.661 RESID 33 (H): H 7.286 7.286 7.723 -0.437 RESID 34 (W): N 121.219 121.219 120.225 0.994 RESID 34 (W): HA 4.336 4.336 5.000 -0.664 RESID 34 (W): C 175.644 175.644 176.778 -1.134 RESID 34 (W): CA 58.324 58.324 55.466 2.858 RESID 34 (W): CB 29.262 29.262 28.740 0.522 RESID 34 (W): H 7.949 7.949 7.576 0.373 RESID 35 (K): N 122.872 122.872 123.711 -0.839 RESID 35 (K): HA 4.340 4.340 4.236 0.104 RESID 35 (K): C 175.286 175.286 176.033 -0.747 RESID 35 (K): CA 55.606 55.606 54.869 0.737 RESID 35 (K): CB 33.385 33.385 31.913 1.472 RESID 35 (K): H 8.581 8.581 8.782 -0.201 RESID 36 (V): N 122.386 122.386 126.202 -3.816 RESID 36 (V): HA 4.931 4.931 4.704 0.227 RESID 36 (V): C 176.320 176.320 176.283 0.037 RESID 36 (V): CA 60.355 60.355 60.995 -0.640 RESID 36 (V): CB 34.607 34.607 33.555 1.052 RESID 36 (V): H 8.313 8.313 8.384 -0.071 RESID 37 (C): N 130.378 130.378 129.630 0.748 RESID 37 (C): HA 4.904 4.904 5.187 -0.283 RESID 37 (C): CA 57.460 57.460 56.406 1.054 RESID 37 (C): CB 30.638 30.638 28.583 2.055 RESID 37 (C): H 9.165 9.165 9.164 0.001 RESID 38 (P): HA 4.583 4.583 4.366 0.217 RESID 38 (P): C 176.933 176.933 177.388 -0.455 RESID 38 (P): CA 64.220 64.220 65.861 -1.641 RESID 38 (P): CB 32.315 32.315 32.039 0.276 RESID 39 (M): N 119.180 119.180 114.207 4.973 RESID 39 (M): HA 4.534 4.534 4.404 0.130 RESID 39 (M): C 176.454 176.454 176.781 -0.327 RESID 39 (M): CA 55.971 55.971 57.373 -1.402 RESID 39 (M): CB 32.539 32.539 33.185 -0.646 RESID 39 (M): H 9.054 9.054 8.288 0.766 RESID 40 (C): N 118.414 118.414 115.811 2.603 RESID 40 (C): HA 5.023 5.023 4.508 0.514 RESID 40 (C): C 175.288 175.288 175.730 -0.442 RESID 40 (C): CA 58.570 58.570 58.995 -0.424 RESID 40 (C): CB 31.701 31.701 27.986 3.715 RESID 40 (C): H 8.096 8.096 7.929 0.167 RESID 41 (S): N 113.638 113.638 113.377 0.261 RESID 41 (S): HA 4.291 4.291 4.314 -0.023 RESID 41 (S): C 173.193 173.193 172.949 0.244 RESID 41 (S): CA 60.401 60.401 59.181 1.220 RESID 41 (S): CB 62.177 62.177 62.337 -0.160 RESID 41 (S): H 7.916 7.916 8.485 -0.569 RESID 42 (E): N 124.849 124.849 119.468 5.381 RESID 42 (E): HA 3.919 3.919 4.544 -0.625 RESID 42 (E): C 174.373 174.373 175.302 -0.929 RESID 42 (E): CA 58.350 58.350 54.935 3.414 RESID 42 (E): CB 29.652 29.652 31.865 -2.213 RESID 42 (E): H 8.483 8.483 8.181 0.302 RESID 43 (Q): N 122.061 122.061 122.724 -0.663 RESID 43 (Q): HA 5.042 5.042 4.790 0.252 RESID 43 (Q): C 175.251 175.251 175.278 -0.027 RESID 43 (Q): CA 54.394 54.394 55.434 -1.040 RESID 43 (Q): CB 31.222 31.222 30.302 0.920 RESID 43 (Q): H 8.047 8.047 8.760 -0.713 RESID 44 (F): N 122.827 122.827 124.179 -1.352 RESID 44 (F): HA 4.678 4.678 4.749 -0.071 RESID 44 (F): CA 54.994 54.994 55.645 -0.651 RESID 44 (F): CB 39.908 39.908 39.378 0.530 RESID 44 (F): H 9.312 9.312 9.173 0.139 RESID 45 (P): HA 3.531 3.531 4.317 -0.786 RESID 45 (P): CA 61.211 61.211 61.872 -0.661 RESID 45 (P): CB 30.889 30.889 31.134 -0.245 RESID 46 (P): HA 4.164 4.164 4.669 -0.505 RESID 46 (P): C 176.621 176.621 177.172 -0.551 RESID 46 (P): CA 64.451 64.451 65.569 -1.118 RESID 46 (P): CB 31.890 31.890 32.196 -0.306 RESID 47 (D): N 113.411 113.411 113.959 -0.548 RESID 47 (D): HA 4.476 4.476 4.455 0.021 RESID 47 (D): C 175.831 175.831 175.949 -0.118 RESID 47 (D): CA 52.883 52.883 54.334 -1.451 RESID 47 (D): CB 39.551 39.551 39.619 -0.068 RESID 47 (D): H 8.028 8.028 8.476 -0.448 RESID 48 (Y): N 122.527 122.527 122.446 0.081 RESID 48 (Y): HA 4.203 4.203 4.305 -0.102 RESID 48 (Y): C 175.189 175.189 174.715 0.474 RESID 48 (Y): CA 58.809 58.809 58.683 0.126 RESID 48 (Y): CB 39.307 39.307 38.447 0.860 RESID 48 (Y): H 7.812 7.812 7.829 -0.017 RESID 49 (D): N 125.426 125.426 127.523 -2.097 RESID 49 (D): HA 4.309 4.309 4.514 -0.205 RESID 49 (D): C 176.996 176.996 177.069 -0.073 RESID 49 (D): CA 54.877 54.877 54.941 -0.064 RESID 49 (D): CB 42.305 42.305 43.386 -1.081 RESID 49 (D): H 8.012 8.012 8.066 -0.054 RESID 50 (Q): N 126.958 126.958 125.416 1.542 RESID 50 (Q): HA 3.989 3.989 3.971 0.018 RESID 50 (Q): C 177.779 177.779 178.047 -0.268 RESID 50 (Q): CA 58.918 58.918 59.514 -0.596 RESID 50 (Q): CB 28.258 28.258 28.742 -0.484 RESID 50 (Q): H 8.873 8.873 8.942 -0.069 RESID 51 (Q): N 117.767 117.767 118.245 -0.478 RESID 51 (Q): HA 4.153 4.153 4.250 -0.097 RESID 51 (Q): C 179.003 179.003 178.056 0.947 RESID 51 (Q): CA 59.130 59.130 59.063 0.067 RESID 51 (Q): CB 28.370 28.370 28.253 0.117 RESID 51 (Q): H 8.425 8.425 8.899 -0.474 RESID 52 (V): N 122.144 122.144 119.618 2.526 RESID 52 (V): HA 3.563 3.563 3.815 -0.252 RESID 52 (V): C 179.252 179.252 178.163 1.089 RESID 52 (V): CA 66.530 66.530 65.419 1.111 RESID 52 (V): CB 31.615 31.615 30.686 0.929 RESID 52 (V): H 7.864 7.864 7.604 0.260 RESID 53 (F): N 122.104 122.104 122.434 -0.330 RESID 53 (F): HA 3.776 3.776 4.229 -0.453 RESID 53 (F): C 176.497 176.497 177.054 -0.557 RESID 53 (F): CA 61.517 61.517 62.018 -0.501 RESID 53 (F): CB 39.103 39.103 39.192 -0.089 RESID 53 (F): H 8.291 8.291 8.814 -0.523 RESID 54 (E): N 118.755 118.755 120.058 -1.303 RESID 54 (E): HA 3.690 3.690 3.858 -0.168 RESID 54 (E): C 179.450 179.450 179.117 0.333 RESID 54 (E): CA 59.846 59.846 60.102 -0.256 RESID 54 (E): CB 28.961 28.961 29.398 -0.437 RESID 54 (E): H 8.613 8.613 8.774 -0.161 RESID 55 (R): N 119.023 119.023 117.726 1.297 RESID 55 (R): HA 4.007 4.007 4.113 -0.106 RESID 55 (R): C 178.908 178.908 178.960 -0.052 RESID 55 (R): CA 59.150 59.150 58.361 0.789 RESID 55 (R): CB 29.846 29.846 29.720 0.126 RESID 55 (R): H 8.006 8.006 8.295 -0.289 RESID 56 (H): N 119.517 119.517 120.074 -0.557 RESID 56 (H): HA 4.112 4.112 4.398 -0.286 RESID 56 (H): C 178.078 178.078 178.003 0.075 RESID 56 (H): CA 60.357 60.357 59.163 1.194 RESID 56 (H): CB 26.817 26.817 29.504 -2.687 RESID 56 (H): H 7.921 7.921 7.959 -0.038 RESID 57 (V): N 121.280 121.280 120.782 0.498 RESID 57 (V): HA 3.444 3.444 3.621 -0.177 RESID 57 (V): C 177.845 177.845 178.324 -0.479 RESID 57 (V): CA 67.388 67.388 65.680 1.708 RESID 57 (V): CB 31.749 31.749 30.657 1.091 RESID 57 (V): H 8.131 8.131 8.259 -0.128 RESID 58 (Q): N 115.274 115.274 116.839 -1.565 RESID 58 (Q): HA 3.998 3.998 4.369 -0.371 RESID 58 (Q): C 178.690 178.690 178.326 0.364 RESID 58 (Q): CA 57.951 57.951 58.232 -0.281 RESID 58 (Q): CB 28.260 28.260 28.191 0.069 RESID 58 (Q): H 7.745 7.745 8.238 -0.493 RESID 59 (T): N 112.271 112.271 111.691 0.580 RESID 59 (T): HA 4.078 4.078 4.195 -0.117 RESID 59 (T): C 176.280 176.280 175.898 0.382 RESID 59 (T): CA 65.185 65.185 65.629 -0.444 RESID 59 (T): CB 69.186 69.186 68.623 0.563 RESID 59 (T): H 7.658 7.658 8.103 -0.445 RESID 60 (H): N 117.387 117.387 120.017 -2.630 RESID 60 (H): HA 4.362 4.362 4.277 0.085 RESID 60 (H): C 175.307 175.307 176.625 -1.318 RESID 60 (H): CA 57.055 57.055 57.678 -0.623 RESID 60 (H): CB 28.186 28.186 29.489 -1.303 RESID 60 (H): H 7.226 7.226 7.643 -0.417 RESID 61 (F): N 118.105 118.105 118.535 -0.430 RESID 61 (F): HA 4.647 4.647 4.369 0.278 RESID 61 (F): C 175.798 175.798 177.317 -1.519 RESID 61 (F): CA 57.751 57.751 61.240 -3.489 RESID 61 (F): CB 39.569 39.569 39.092 0.477 RESID 61 (F): H 7.601 7.601 7.746 -0.145 RESID 62 (D): N 120.979 120.979 117.750 3.229 RESID 62 (D): HA 4.577 4.577 4.591 -0.014 RESID 62 (D): C 176.531 176.531 175.895 0.636 RESID 62 (D): CA 54.888 54.888 55.400 -0.512 RESID 62 (D): CB 41.210 41.210 41.327 -0.117 RESID 62 (D): H 8.021 8.021 8.389 -0.368 RESID 63 (Q): N 120.043 120.043 113.648 6.395 RESID 63 (Q): HA 4.271 4.271 4.064 0.207 RESID 63 (Q): C 175.955 175.955 176.134 -0.179 RESID 63 (Q): CA 56.147 56.147 57.034 -0.887 RESID 63 (Q): CB 29.184 29.184 25.694 3.490 RESID 63 (Q): H 8.274 8.274 8.233 0.041 RESID 64 (N): N 119.150 119.150 119.574 -0.424 RESID 64 (N): HA 4.668 4.668 4.558 0.110 RESID 64 (N): C 175.159 175.159 175.713 -0.554 RESID 64 (N): CA 53.645 53.645 55.983 -2.338 RESID 64 (N): CB 38.855 38.855 38.734 0.121 RESID 64 (N): H 8.406 8.406 8.053 0.353 RESID 65 (V): N 119.684 119.684 117.485 2.199 RESID 65 (V): HA 4.039 4.039 4.243 -0.204 RESID 65 (V): C 175.835 175.835 174.921 0.914 RESID 65 (V): CA 62.523 62.523 62.059 0.463 RESID 65 (V): CB 32.584 32.584 32.778 -0.194 RESID 65 (V): H 7.904 7.904 7.723 0.181 RESID 66 (L): N 124.819 124.819 121.283 3.536 RESID 66 (L): HA 4.267 4.267 4.617 -0.350 RESID 66 (L): C 176.316 176.316 174.694 1.622 RESID 66 (L): CA 54.899 54.899 53.771 1.128 RESID 66 (L): CB 42.404 42.404 42.552 -0.148 RESID 66 (L): H 8.115 8.115 7.377 0.738 RESID 67 (N): N 119.012 119.012 120.141 -1.129 RESID 67 (N): HA 4.635 4.635 4.540 0.095 RESID 67 (N): C 174.316 174.316 175.503 -1.187 RESID 67 (N): CA 52.964 52.964 53.952 -0.988 RESID 67 (N): CB 39.576 39.576 37.885 1.691 RESID 67 (N): H 8.057 8.057 7.843 0.214 RESID 68 (F): N 121.187 121.187 125.574 -4.387 RESID 68 (F): HA 4.654 4.654 4.043 0.611 RESID 68 (F): C 174.610 174.610 174.063 0.547 RESID 68 (F): CA 57.397 57.397 58.361 -0.964 RESID 68 (F): CB 39.724 39.724 39.139 0.585 RESID 68 (F): H 8.208 8.208 8.515 -0.307 N HA C CA CB H RESID 3 (H): 2.641 0.292 0.557 -0.802 0.368 0.890 RESID 4 (M): -0.515 -0.338 0.797 0.477 -2.999 0.181 RESID 5 (D): -4.216 0.041 0.345 -0.877 0.333 -0.116 RESID 6 (V): -5.721 -0.557 1.114 0.942 0.814 -0.603 RESID 7 (H): 3.402 -0.194 -0.746 -0.053 0.255 0.345 RESID 8 (K): 0.529 -0.192 -0.631 0.290 0.930 0.540 RESID 9 (K): 1.997 -0.439 0.019 -0.099 0.043 -0.002 RESID 10 (C): 4.161 0.217 ----- 0.749 4.465 0.033 RESID 11 (P): ----- 0.279 0.874 -1.160 0.821 ----- RESID 12 (L): 4.240 0.069 -1.761 -0.705 2.360 1.315 RESID 13 (C): 7.180 0.238 -1.587 0.448 0.564 0.119 RESID 14 (E): -2.620 0.212 0.896 0.336 2.145 -0.647 RESID 15 (L): 3.527 -0.414 -0.987 2.045 0.054 1.028 RESID 16 (M): -4.327 0.422 0.307 -1.789 1.244 -0.514 RESID 17 (F): -4.421 -0.485 ----- -0.013 0.341 -0.322 RESID 18 (P): ----- -0.536 ----- 1.056 -0.996 ----- RESID 19 (P): ----- -0.213 0.725 0.203 0.989 ----- RESID 20 (N): -2.909 -0.109 -0.764 -0.154 -1.609 0.245 RESID 21 (Y): 1.154 -0.423 0.056 1.448 -0.041 -0.346 RESID 22 (D): 4.570 -0.337 -0.038 1.970 -1.059 -0.617 RESID 23 (Q): 4.719 -0.079 -0.334 -0.166 -0.681 0.054 RESID 24 (S): 2.565 -0.051 1.205 0.078 -1.008 -0.576 RESID 25 (K): 0.789 0.009 0.772 -0.205 -0.284 0.026 RESID 26 (F): 1.883 -0.278 -0.489 0.523 0.021 -0.036 RESID 27 (E): 0.094 0.024 -0.191 0.064 -0.624 0.577 RESID 28 (E): 0.946 -0.108 1.166 0.638 0.736 -0.758 RESID 29 (H): -1.138 -0.318 0.877 2.454 -3.614 0.142 RESID 30 (V): 3.271 -0.005 0.217 2.161 0.136 0.315 RESID 31 (E): -2.428 0.630 1.206 0.225 0.125 -0.146 RESID 32 (S): 3.475 -0.068 -0.214 0.257 -0.333 0.238 RESID 33 (H): 0.935 -0.214 -0.247 -1.203 -1.661 -0.437 RESID 34 (W): 0.994 -0.664 -1.134 2.858 0.522 0.373 RESID 35 (K): -0.839 0.104 -0.747 0.737 1.472 -0.201 RESID 36 (V): -3.816 0.227 0.037 -0.640 1.052 -0.071 RESID 37 (C): 0.748 -0.283 ----- 1.054 2.055 0.001 RESID 38 (P): ----- 0.217 -0.455 -1.641 0.276 ----- RESID 39 (M): 4.973 0.130 -0.327 -1.402 -0.646 0.766 RESID 40 (C): 2.603 0.514 -0.442 -0.424 3.715 0.167 RESID 41 (S): 0.261 -0.023 0.244 1.220 -0.160 -0.569 RESID 42 (E): 5.381 -0.625 -0.929 3.414 -2.213 0.302 RESID 43 (Q): -0.663 0.252 -0.027 -1.040 0.920 -0.713 RESID 44 (F): -1.352 -0.071 ----- -0.651 0.530 0.139 RESID 45 (P): ----- -0.786 ----- -0.661 -0.245 ----- RESID 46 (P): ----- -0.505 -0.551 -1.118 -0.306 ----- RESID 47 (D): -0.548 0.021 -0.118 -1.451 -0.068 -0.448 RESID 48 (Y): 0.081 -0.102 0.474 0.126 0.860 -0.017 RESID 49 (D): -2.097 -0.205 -0.073 -0.064 -1.081 -0.054 RESID 50 (Q): 1.542 0.018 -0.268 -0.596 -0.484 -0.069 RESID 51 (Q): -0.478 -0.097 0.947 0.067 0.117 -0.474 RESID 52 (V): 2.526 -0.252 1.089 1.111 0.929 0.260 RESID 53 (F): -0.330 -0.453 -0.557 -0.501 -0.089 -0.523 RESID 54 (E): -1.303 -0.168 0.333 -0.256 -0.437 -0.161 RESID 55 (R): 1.297 -0.106 -0.052 0.789 0.126 -0.289 RESID 56 (H): -0.557 -0.286 0.075 1.194 -2.687 -0.038 RESID 57 (V): 0.498 -0.177 -0.479 1.708 1.091 -0.128 RESID 58 (Q): -1.565 -0.371 0.364 -0.281 0.069 -0.493 RESID 59 (T): 0.580 -0.117 0.382 -0.444 0.563 -0.445 RESID 60 (H): -2.630 0.085 -1.318 -0.623 -1.303 -0.417 RESID 61 (F): -0.430 0.278 -1.519 -3.489 0.477 -0.145 RESID 62 (D): 3.229 -0.014 0.636 -0.512 -0.117 -0.368 RESID 63 (Q): 6.395 0.207 -0.179 -0.887 3.490 0.041 RESID 64 (N): -0.424 0.110 -0.554 -2.338 0.121 0.353 RESID 65 (V): 2.199 -0.204 0.914 0.463 -0.194 0.181 RESID 66 (L): 3.536 -0.350 1.622 1.128 -0.148 0.738 RESID 67 (N): -1.129 0.095 -1.187 -0.988 1.691 0.214 RESID 68 (F): -4.387 0.611 0.547 -0.964 0.585 -0.307 DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 60 Average Difference: -0.635 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 67 Average Difference: 0.089 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.766 ppm Count: 61 Average Difference: -0.005 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 67 Average Difference: -0.068 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 67 Average Difference: -0.190 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 60 Average Difference: 0.025 +/- 0.444 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.431 4.431 4.645 -0.214 RESID 2 (P): C 176.542 176.542 175.858 0.684 RESID 2 (P): CA 62.968 62.968 63.027 -0.059 RESID 2 (P): CB 32.299 32.299 32.073 0.226 RESID 3 (H): N 119.528 119.528 123.478 -3.950 RESID 3 (H): HA 4.643 4.643 4.700 -0.057 RESID 3 (H): C 174.598 174.598 174.561 0.037 RESID 3 (H): CA 55.726 55.726 55.374 0.352 RESID 3 (H): CB 29.495 29.495 32.204 -2.709 RESID 3 (H): H 8.651 8.651 8.282 0.369 RESID 4 (M): N 122.541 122.541 125.915 -3.374 RESID 4 (M): HA 4.474 4.474 4.457 0.017 RESID 4 (M): C 175.419 175.419 175.388 0.031 RESID 4 (M): CA 55.207 55.207 54.371 0.836 RESID 4 (M): CB 33.158 33.158 30.633 2.525 RESID 4 (M): H 8.403 8.403 8.312 0.091 RESID 5 (D): N 122.333 122.333 122.532 -0.199 RESID 5 (D): HA 4.625 4.625 4.330 0.295 RESID 5 (D): C 175.734 175.734 174.897 0.837 RESID 5 (D): CA 54.259 54.259 55.156 -0.896 RESID 5 (D): CB 41.323 41.323 41.289 0.034 RESID 5 (D): H 8.513 8.513 8.127 0.386 RESID 6 (V): N 118.762 118.762 122.078 -3.316 RESID 6 (V): HA 4.145 4.145 4.323 -0.178 RESID 6 (V): C 175.686 175.686 175.051 0.635 RESID 6 (V): CA 61.855 61.855 60.782 1.073 RESID 6 (V): CB 32.997 32.997 30.745 2.252 RESID 6 (V): H 8.011 8.011 8.513 -0.502 RESID 7 (H): N 121.430 121.430 113.707 7.723 RESID 7 (H): HA 4.499 4.499 4.357 0.142 RESID 7 (H): C 174.456 174.456 175.198 -0.742 RESID 7 (H): CA 56.097 56.097 58.447 -2.350 RESID 7 (H): CB 30.624 30.624 28.007 2.617 RESID 7 (H): H 8.323 8.323 8.303 0.020 RESID 8 (K): N 122.591 122.591 120.896 1.695 RESID 8 (K): HA 4.321 4.321 4.387 -0.066 RESID 8 (K): C 174.443 174.443 175.416 -0.973 RESID 8 (K): CA 55.896 55.896 55.769 0.127 RESID 8 (K): CB 33.984 33.984 31.172 2.812 RESID 8 (K): H 8.515 8.515 8.220 0.294 RESID 9 (K): N 124.787 124.787 122.228 2.559 RESID 9 (K): HA 5.178 5.178 5.149 0.029 RESID 9 (K): C 176.374 176.374 176.242 0.132 RESID 9 (K): CA 54.570 54.570 53.335 1.235 RESID 9 (K): CB 35.487 35.487 33.890 1.597 RESID 9 (K): H 8.383 8.383 7.967 0.416 RESID 10 (C): N 129.698 129.698 125.086 4.612 RESID 10 (C): HA 4.816 4.816 4.832 -0.016 RESID 10 (C): CA 57.960 57.960 56.889 1.071 RESID 10 (C): CB 30.731 30.731 27.412 3.319 RESID 10 (C): H 8.999 8.999 8.933 0.066 RESID 11 (P): HA 4.582 4.582 4.478 0.104 RESID 11 (P): C 177.219 177.219 176.248 0.971 RESID 11 (P): CA 64.201 64.201 64.156 0.045 RESID 11 (P): CB 32.321 32.321 31.570 0.751 RESID 12 (L): N 121.846 121.846 115.568 6.278 RESID 12 (L): HA 4.406 4.406 4.495 -0.089 RESID 12 (L): C 176.492 176.492 177.325 -0.833 RESID 12 (L): CA 55.144 55.144 55.291 -0.147 RESID 12 (L): CB 43.242 43.242 42.522 0.720 RESID 12 (L): H 9.347 9.347 7.714 1.633 RESID 13 (C): N 119.509 119.509 114.258 5.251 RESID 13 (C): HA 4.941 4.941 4.625 0.316 RESID 13 (C): C 173.792 173.792 174.490 -0.698 RESID 13 (C): CA 58.541 58.541 58.446 0.095 RESID 13 (C): CB 30.889 30.889 28.754 2.135 RESID 13 (C): H 7.879 7.879 7.594 0.285 RESID 14 (E): N 114.443 114.443 119.745 -5.302 RESID 14 (E): HA 4.164 4.164 4.410 -0.246 RESID 14 (E): C 175.831 175.831 175.682 0.149 RESID 14 (E): CA 57.399 57.399 56.504 0.895 RESID 14 (E): CB 28.737 28.737 31.133 -2.396 RESID 14 (E): H 8.112 8.112 8.302 -0.190 RESID 15 (L): N 124.338 124.338 120.332 4.006 RESID 15 (L): HA 3.868 3.868 3.998 -0.130 RESID 15 (L): C 174.900 174.900 174.974 -0.074 RESID 15 (L): CA 57.105 57.105 56.872 0.233 RESID 15 (L): CB 43.170 43.170 41.732 1.438 RESID 15 (L): H 8.403 8.403 8.005 0.398 RESID 16 (M): N 121.138 121.138 117.550 3.588 RESID 16 (M): HA 4.964 4.964 4.795 0.169 RESID 16 (M): C 175.457 175.457 174.433 1.024 RESID 16 (M): CA 53.699 53.699 54.978 -1.279 RESID 16 (M): CB 34.779 34.779 34.867 -0.088 RESID 16 (M): H 7.738 7.738 7.712 0.026 RESID 17 (F): N 122.417 122.417 125.793 -3.376 RESID 17 (F): HA 4.534 4.534 4.981 -0.447 RESID 17 (F): CA 55.570 55.570 55.555 0.015 RESID 17 (F): CB 39.801 39.801 41.333 -1.532 RESID 17 (F): H 8.868 8.868 8.960 -0.092 RESID 18 (P): HA 4.557 4.557 4.820 -0.263 RESID 18 (P): CA 61.596 61.596 60.850 0.746 RESID 18 (P): CB 31.065 31.065 31.404 -0.338 RESID 19 (P): HA 4.221 4.221 4.392 -0.171 RESID 19 (P): C 176.899 176.899 175.994 0.905 RESID 19 (P): CA 64.173 64.173 64.552 -0.379 RESID 19 (P): CB 31.830 31.830 31.338 0.492 RESID 20 (N): N 113.731 113.731 115.982 -2.251 RESID 20 (N): HA 4.561 4.561 4.663 -0.102 RESID 20 (N): C 174.737 174.737 174.636 0.101 RESID 20 (N): CA 52.884 52.884 52.143 0.741 RESID 20 (N): CB 37.271 37.271 37.966 -0.695 RESID 20 (N): H 8.330 8.330 8.008 0.322 RESID 21 (Y): N 121.548 121.548 119.850 1.698 RESID 21 (Y): HA 4.204 4.204 4.593 -0.389 RESID 21 (Y): C 174.916 174.916 174.738 0.178 RESID 21 (Y): CA 58.941 58.941 57.338 1.603 RESID 21 (Y): CB 39.454 39.454 39.221 0.233 RESID 21 (Y): H 7.666 7.666 7.877 -0.211 RESID 22 (D): N 126.191 126.191 121.953 4.238 RESID 22 (D): HA 4.264 4.264 4.610 -0.346 RESID 22 (D): C 176.536 176.536 176.741 -0.205 RESID 22 (D): CA 54.927 54.927 53.056 1.871 RESID 22 (D): CB 42.327 42.327 42.317 0.010 RESID 22 (D): H 7.832 7.832 8.594 -0.762 RESID 23 (Q): N 127.794 127.794 124.550 3.244 RESID 23 (Q): HA 3.990 3.990 4.184 -0.194 RESID 23 (Q): C 178.011 178.011 178.257 -0.246 RESID 23 (Q): CA 58.955 58.955 58.980 -0.025 RESID 23 (Q): CB 27.982 27.982 28.703 -0.721 RESID 23 (Q): H 8.891 8.891 8.891 0.000 RESID 24 (S): N 115.542 115.542 115.036 0.506 RESID 24 (S): HA 4.298 4.298 4.263 0.035 RESID 24 (S): C 177.419 177.419 176.319 1.100 RESID 24 (S): CA 61.975 61.975 61.772 0.203 RESID 24 (S): CB 61.975 61.975 62.924 -0.949 RESID 24 (S): H 8.479 8.479 8.796 -0.317 RESID 25 (K): N 123.099 123.099 123.042 0.057 RESID 25 (K): HA 4.179 4.179 4.478 -0.299 RESID 25 (K): C 180.064 180.064 179.032 1.032 RESID 25 (K): CA 58.305 58.305 58.589 -0.284 RESID 25 (K): CB 31.671 31.671 32.006 -0.335 RESID 25 (K): H 7.734 7.734 7.705 0.029 RESID 26 (F): N 123.746 123.746 119.866 3.880 RESID 26 (F): HA 3.850 3.850 3.978 -0.128 RESID 26 (F): C 176.469 176.469 176.839 -0.370 RESID 26 (F): CA 61.759 61.759 61.577 0.182 RESID 26 (F): CB 39.163 39.163 39.074 0.089 RESID 26 (F): H 8.414 8.414 8.759 -0.345 RESID 27 (E): N 118.957 118.957 118.161 0.796 RESID 27 (E): HA 3.741 3.741 3.738 0.003 RESID 27 (E): C 178.777 178.777 178.825 -0.048 RESID 27 (E): CA 59.617 59.617 59.181 0.436 RESID 27 (E): CB 28.682 28.682 29.261 -0.579 RESID 27 (E): H 8.497 8.497 7.878 0.619 RESID 28 (E): N 118.812 118.812 120.299 -1.487 RESID 28 (E): HA 3.921 3.921 4.147 -0.226 RESID 28 (E): C 179.241 179.241 178.718 0.523 RESID 28 (E): CA 59.245 59.245 59.157 0.088 RESID 28 (E): CB 29.759 29.759 29.465 0.294 RESID 28 (E): H 7.967 7.967 7.967 -0.000 RESID 29 (H): N 118.117 118.117 119.909 -1.792 RESID 29 (H): HA 4.143 4.143 4.355 -0.212 RESID 29 (H): C 178.484 178.484 177.384 1.100 RESID 29 (H): CA 60.355 60.355 59.330 1.025 RESID 29 (H): CB 27.061 27.061 30.170 -3.109 RESID 29 (H): H 7.791 7.791 7.734 0.057 RESID 30 (V): N 122.416 122.416 119.594 2.822 RESID 30 (V): HA 3.408 3.408 3.571 -0.163 RESID 30 (V): C 178.303 178.303 177.311 0.992 RESID 30 (V): CA 67.875 67.875 66.705 1.170 RESID 30 (V): CB 31.767 31.767 31.608 0.159 RESID 30 (V): H 8.202 8.202 7.962 0.240 RESID 31 (E): N 115.746 115.746 118.705 -2.959 RESID 31 (E): HA 3.725 3.725 2.383 1.342 RESID 31 (E): C 178.071 178.071 177.663 0.408 RESID 31 (E): CA 58.027 58.027 58.152 -0.125 RESID 31 (E): CB 28.771 28.771 28.436 0.336 RESID 31 (E): H 7.969 7.969 8.200 -0.231 RESID 32 (S): N 115.845 115.845 114.616 1.229 RESID 32 (S): HA 4.223 4.223 4.148 0.075 RESID 32 (S): C 174.855 174.855 174.991 -0.136 RESID 32 (S): CA 60.645 60.645 60.782 -0.137 RESID 32 (S): CB 62.815 62.815 63.116 -0.301 RESID 32 (S): H 7.584 7.584 7.340 0.244 RESID 33 (H): N 118.635 118.635 117.694 0.941 RESID 33 (H): HA 4.449 4.449 4.427 0.022 RESID 33 (H): C 175.524 175.524 175.897 -0.373 RESID 33 (H): CA 57.026 57.026 57.832 -0.806 RESID 33 (H): CB 29.303 29.303 30.221 -0.918 RESID 33 (H): H 7.286 7.286 7.361 -0.075 RESID 34 (W): N 121.219 121.219 120.246 0.973 RESID 34 (W): HA 4.336 4.336 4.721 -0.385 RESID 34 (W): C 175.644 175.644 176.717 -1.073 RESID 34 (W): CA 58.324 58.324 56.611 1.713 RESID 34 (W): CB 29.262 29.262 28.535 0.727 RESID 34 (W): H 7.949 7.949 7.550 0.399 RESID 35 (K): N 122.872 122.872 123.624 -0.752 RESID 35 (K): HA 4.340 4.340 4.094 0.246 RESID 35 (K): C 175.286 175.286 175.748 -0.462 RESID 35 (K): CA 55.606 55.606 54.657 0.949 RESID 35 (K): CB 33.385 33.385 31.178 2.207 RESID 35 (K): H 8.581 8.581 8.356 0.225 RESID 36 (V): N 122.386 122.386 125.948 -3.562 RESID 36 (V): HA 4.931 4.931 4.798 0.133 RESID 36 (V): C 176.320 176.320 176.177 0.143 RESID 36 (V): CA 60.355 60.355 60.766 -0.411 RESID 36 (V): CB 34.607 34.607 33.627 0.980 RESID 36 (V): H 8.313 8.313 8.236 0.077 RESID 37 (C): N 130.378 130.378 129.494 0.884 RESID 37 (C): HA 4.904 4.904 5.046 -0.142 RESID 37 (C): CA 57.460 57.460 56.493 0.967 RESID 37 (C): CB 30.638 30.638 28.025 2.613 RESID 37 (C): H 9.165 9.165 9.453 -0.288 RESID 38 (P): HA 4.583 4.583 4.371 0.212 RESID 38 (P): C 176.933 176.933 176.816 0.117 RESID 38 (P): CA 64.220 64.220 65.865 -1.645 RESID 38 (P): CB 32.315 32.315 31.873 0.442 RESID 39 (M): N 119.180 119.180 114.278 4.902 RESID 39 (M): HA 4.534 4.534 4.444 0.090 RESID 39 (M): C 176.454 176.454 177.209 -0.755 RESID 39 (M): CA 55.971 55.971 56.398 -0.427 RESID 39 (M): CB 32.539 32.539 32.653 -0.114 RESID 39 (M): H 9.054 9.054 8.077 0.977 RESID 40 (C): N 118.414 118.414 117.216 1.198 RESID 40 (C): HA 5.023 5.023 4.597 0.426 RESID 40 (C): C 175.288 175.288 176.052 -0.764 RESID 40 (C): CA 58.570 58.570 59.274 -0.704 RESID 40 (C): CB 31.701 31.701 28.425 3.276 RESID 40 (C): H 8.096 8.096 7.486 0.610 RESID 41 (S): N 113.638 113.638 114.725 -1.087 RESID 41 (S): HA 4.291 4.291 4.183 0.108 RESID 41 (S): C 173.193 173.193 173.174 0.019 RESID 41 (S): CA 60.401 60.401 59.874 0.527 RESID 41 (S): CB 62.177 62.177 62.279 -0.102 RESID 41 (S): H 7.916 7.916 8.608 -0.692 RESID 42 (E): N 124.849 124.849 119.661 5.188 RESID 42 (E): HA 3.919 3.919 4.530 -0.611 RESID 42 (E): C 174.373 174.373 174.954 -0.581 RESID 42 (E): CA 58.350 58.350 54.875 3.475 RESID 42 (E): CB 29.652 29.652 32.110 -2.458 RESID 42 (E): H 8.483 8.483 7.874 0.609 RESID 43 (Q): N 122.061 122.061 122.130 -0.069 RESID 43 (Q): HA 5.042 5.042 4.709 0.333 RESID 43 (Q): C 175.251 175.251 175.142 0.109 RESID 43 (Q): CA 54.394 54.394 54.896 -0.502 RESID 43 (Q): CB 31.222 31.222 30.555 0.667 RESID 43 (Q): H 8.047 8.047 8.620 -0.573 RESID 44 (F): N 122.827 122.827 124.227 -1.400 RESID 44 (F): HA 4.678 4.678 4.648 0.030 RESID 44 (F): CA 54.994 54.994 55.642 -0.648 RESID 44 (F): CB 39.908 39.908 39.627 0.281 RESID 44 (F): H 9.312 9.312 8.924 0.388 RESID 45 (P): HA 3.531 3.531 3.757 -0.226 RESID 45 (P): CA 61.211 61.211 61.506 -0.295 RESID 45 (P): CB 30.889 30.889 30.637 0.252 RESID 46 (P): HA 4.164 4.164 4.344 -0.180 RESID 46 (P): C 176.621 176.621 176.422 0.199 RESID 46 (P): CA 64.451 64.451 64.967 -0.516 RESID 46 (P): CB 31.890 31.890 31.882 0.008 RESID 47 (D): N 113.411 113.411 116.299 -2.888 RESID 47 (D): HA 4.476 4.476 4.569 -0.093 RESID 47 (D): C 175.831 175.831 175.868 -0.037 RESID 47 (D): CA 52.883 52.883 54.253 -1.370 RESID 47 (D): CB 39.551 39.551 40.642 -1.091 RESID 47 (D): H 8.028 8.028 8.154 -0.126 RESID 48 (Y): N 122.527 122.527 121.744 0.783 RESID 48 (Y): HA 4.203 4.203 4.284 -0.081 RESID 48 (Y): C 175.189 175.189 175.056 0.133 RESID 48 (Y): CA 58.809 58.809 59.336 -0.527 RESID 48 (Y): CB 39.307 39.307 38.806 0.501 RESID 48 (Y): H 7.812 7.812 7.617 0.195 RESID 49 (D): N 125.426 125.426 126.555 -1.129 RESID 49 (D): HA 4.309 4.309 4.539 -0.230 RESID 49 (D): C 176.996 176.996 177.375 -0.379 RESID 49 (D): CA 54.877 54.877 54.331 0.546 RESID 49 (D): CB 42.305 42.305 42.607 -0.302 RESID 49 (D): H 8.012 8.012 8.178 -0.166 RESID 50 (Q): N 126.958 126.958 124.256 2.702 RESID 50 (Q): HA 3.989 3.989 4.125 -0.136 RESID 50 (Q): C 177.779 177.779 178.437 -0.658 RESID 50 (Q): CA 58.918 58.918 59.760 -0.842 RESID 50 (Q): CB 28.258 28.258 28.659 -0.401 RESID 50 (Q): H 8.873 8.873 8.892 -0.019 RESID 51 (Q): N 117.767 117.767 118.254 -0.487 RESID 51 (Q): HA 4.153 4.153 4.131 0.022 RESID 51 (Q): C 179.003 179.003 178.536 0.467 RESID 51 (Q): CA 59.130 59.130 58.666 0.464 RESID 51 (Q): CB 28.370 28.370 28.682 -0.312 RESID 51 (Q): H 8.425 8.425 8.989 -0.564 RESID 52 (V): N 122.144 122.144 119.992 2.152 RESID 52 (V): HA 3.563 3.563 3.758 -0.195 RESID 52 (V): C 179.252 179.252 177.456 1.796 RESID 52 (V): CA 66.530 66.530 65.725 0.805 RESID 52 (V): CB 31.615 31.615 31.487 0.128 RESID 52 (V): H 7.864 7.864 7.195 0.669 RESID 53 (F): N 122.104 122.104 121.852 0.252 RESID 53 (F): HA 3.776 3.776 4.152 -0.376 RESID 53 (F): C 176.497 176.497 177.029 -0.532 RESID 53 (F): CA 61.517 61.517 61.316 0.201 RESID 53 (F): CB 39.103 39.103 39.433 -0.330 RESID 53 (F): H 8.291 8.291 8.926 -0.635 RESID 54 (E): N 118.755 118.755 117.792 0.963 RESID 54 (E): HA 3.690 3.690 3.875 -0.185 RESID 54 (E): C 179.450 179.450 179.355 0.095 RESID 54 (E): CA 59.846 59.846 59.546 0.300 RESID 54 (E): CB 28.961 28.961 28.843 0.118 RESID 54 (E): H 8.613 8.613 8.863 -0.250 RESID 55 (R): N 119.023 119.023 118.215 0.808 RESID 55 (R): HA 4.007 4.007 4.231 -0.224 RESID 55 (R): C 178.908 178.908 178.754 0.154 RESID 55 (R): CA 59.150 59.150 57.456 1.694 RESID 55 (R): CB 29.846 29.846 29.677 0.169 RESID 55 (R): H 8.006 8.006 7.674 0.332 RESID 56 (H): N 119.517 119.517 120.822 -1.305 RESID 56 (H): HA 4.112 4.112 4.393 -0.281 RESID 56 (H): C 178.078 178.078 177.435 0.643 RESID 56 (H): CA 60.357 60.357 59.431 0.926 RESID 56 (H): CB 26.817 26.817 29.420 -2.603 RESID 56 (H): H 7.921 7.921 7.609 0.312 RESID 57 (V): N 121.280 121.280 120.482 0.798 RESID 57 (V): HA 3.444 3.444 3.420 0.024 RESID 57 (V): C 177.845 177.845 178.698 -0.853 RESID 57 (V): CA 67.388 67.388 66.156 1.232 RESID 57 (V): CB 31.749 31.749 31.345 0.404 RESID 57 (V): H 8.131 8.131 7.956 0.175 RESID 58 (Q): N 115.274 115.274 118.619 -3.345 RESID 58 (Q): HA 3.998 3.998 4.186 -0.188 RESID 58 (Q): C 178.690 178.690 178.159 0.531 RESID 58 (Q): CA 57.951 57.951 59.190 -1.238 RESID 58 (Q): CB 28.260 28.260 28.079 0.181 RESID 58 (Q): H 7.745 7.745 8.367 -0.622 RESID 59 (T): N 112.271 112.271 110.461 1.810 RESID 59 (T): HA 4.078 4.078 4.033 0.045 RESID 59 (T): C 176.280 176.280 176.419 -0.139 RESID 59 (T): CA 65.185 65.185 65.144 0.041 RESID 59 (T): CB 69.186 69.186 68.346 0.840 RESID 59 (T): H 7.658 7.658 7.742 -0.084 RESID 60 (H): N 117.387 117.387 118.533 -1.146 RESID 60 (H): HA 4.362 4.362 4.375 -0.013 RESID 60 (H): C 175.307 175.307 175.335 -0.028 RESID 60 (H): CA 57.055 57.055 58.090 -1.035 RESID 60 (H): CB 28.186 28.186 30.140 -1.954 RESID 60 (H): H 7.226 7.226 7.727 -0.501 RESID 61 (F): N 118.105 118.105 118.293 -0.188 RESID 61 (F): HA 4.647 4.647 4.608 0.039 RESID 61 (F): C 175.798 175.798 176.656 -0.858 RESID 61 (F): CA 57.751 57.751 59.950 -2.199 RESID 61 (F): CB 39.569 39.569 40.383 -0.814 RESID 61 (F): H 7.601 7.601 8.017 -0.416 RESID 62 (D): N 120.979 120.979 119.418 1.561 RESID 62 (D): HA 4.577 4.577 4.638 -0.061 RESID 62 (D): C 176.531 176.531 177.099 -0.568 RESID 62 (D): CA 54.888 54.888 55.849 -0.961 RESID 62 (D): CB 41.210 41.210 42.127 -0.917 RESID 62 (D): H 8.021 8.021 8.629 -0.608 RESID 63 (Q): N 120.043 120.043 114.260 5.783 RESID 63 (Q): HA 4.271 4.271 4.142 0.129 RESID 63 (Q): C 175.955 175.955 175.425 0.530 RESID 63 (Q): CA 56.147 56.147 57.998 -1.851 RESID 63 (Q): CB 29.184 29.184 26.631 2.553 RESID 63 (Q): H 8.274 8.274 8.173 0.101 RESID 64 (N): N 119.150 119.150 116.572 2.578 RESID 64 (N): HA 4.668 4.668 4.792 -0.124 RESID 64 (N): C 175.159 175.159 174.756 0.403 RESID 64 (N): CA 53.645 53.645 53.313 0.332 RESID 64 (N): CB 38.855 38.855 41.046 -2.191 RESID 64 (N): H 8.406 8.406 7.784 0.622 RESID 65 (V): N 119.684 119.684 121.308 -1.624 RESID 65 (V): HA 4.039 4.039 3.957 0.082 RESID 65 (V): C 175.835 175.835 174.274 1.561 RESID 65 (V): CA 62.523 62.523 62.680 -0.157 RESID 65 (V): CB 32.584 32.584 31.477 1.107 RESID 65 (V): H 7.904 7.904 8.749 -0.845 RESID 66 (L): N 124.819 124.819 126.892 -2.073 RESID 66 (L): HA 4.267 4.267 4.588 -0.321 RESID 66 (L): C 176.316 176.316 176.283 0.033 RESID 66 (L): CA 54.899 54.899 54.704 0.195 RESID 66 (L): CB 42.404 42.404 41.981 0.423 RESID 66 (L): H 8.115 8.115 8.385 -0.270 RESID 67 (N): N 119.012 119.012 126.085 -7.073 RESID 67 (N): HA 4.635 4.635 4.737 -0.102 RESID 67 (N): C 174.316 174.316 174.750 -0.434 RESID 67 (N): CA 52.964 52.964 54.323 -1.359 RESID 67 (N): CB 39.576 39.576 38.925 0.651 RESID 67 (N): H 8.057 8.057 9.032 -0.975 RESID 68 (F): N 121.187 121.187 115.366 5.821 RESID 68 (F): HA 4.654 4.654 4.804 -0.150 RESID 68 (F): C 174.610 174.610 173.623 0.987 RESID 68 (F): CA 57.397 57.397 56.166 1.231 RESID 68 (F): CB 39.724 39.724 40.212 -0.488 RESID 68 (F): H 8.208 8.208 7.326 0.882 N HA C CA CB H RESID 3 (H): -3.950 -0.057 0.037 0.352 -2.709 0.369 RESID 4 (M): -3.374 0.017 0.031 0.836 2.525 0.091 RESID 5 (D): -0.199 0.295 0.837 -0.896 0.034 0.386 RESID 6 (V): -3.316 -0.178 0.635 1.073 2.252 -0.502 RESID 7 (H): 7.723 0.142 -0.742 -2.350 2.617 0.020 RESID 8 (K): 1.695 -0.066 -0.973 0.127 2.812 0.294 RESID 9 (K): 2.559 0.029 0.132 1.235 1.597 0.416 RESID 10 (C): 4.612 -0.016 ----- 1.071 3.319 0.066 RESID 11 (P): ----- 0.104 0.971 0.045 0.751 ----- RESID 12 (L): 6.278 -0.089 -0.833 -0.147 0.720 1.633 RESID 13 (C): 5.251 0.316 -0.698 0.095 2.135 0.285 RESID 14 (E): -5.302 -0.246 0.149 0.895 -2.396 -0.190 RESID 15 (L): 4.006 -0.130 -0.074 0.233 1.438 0.398 RESID 16 (M): 3.588 0.169 1.024 -1.279 -0.088 0.026 RESID 17 (F): -3.376 -0.447 ----- 0.015 -1.532 -0.092 RESID 18 (P): ----- -0.263 ----- 0.746 -0.338 ----- RESID 19 (P): ----- -0.171 0.905 -0.379 0.492 ----- RESID 20 (N): -2.251 -0.102 0.101 0.741 -0.695 0.322 RESID 21 (Y): 1.698 -0.389 0.178 1.603 0.233 -0.211 RESID 22 (D): 4.238 -0.346 -0.205 1.871 0.010 -0.762 RESID 23 (Q): 3.244 -0.194 -0.246 -0.025 -0.721 0.000 RESID 24 (S): 0.506 0.035 1.100 0.203 -0.949 -0.317 RESID 25 (K): 0.057 -0.299 1.032 -0.284 -0.335 0.029 RESID 26 (F): 3.880 -0.128 -0.370 0.182 0.089 -0.345 RESID 27 (E): 0.796 0.003 -0.048 0.436 -0.579 0.619 RESID 28 (E): -1.487 -0.226 0.523 0.088 0.294 -0.000 RESID 29 (H): -1.792 -0.212 1.100 1.025 -3.109 0.057 RESID 30 (V): 2.822 -0.163 0.992 1.170 0.159 0.240 RESID 31 (E): -2.959 1.342 0.408 -0.125 0.336 -0.231 RESID 32 (S): 1.229 0.075 -0.136 -0.137 -0.301 0.244 RESID 33 (H): 0.941 0.022 -0.373 -0.806 -0.918 -0.075 RESID 34 (W): 0.973 -0.385 -1.073 1.713 0.727 0.399 RESID 35 (K): -0.752 0.246 -0.462 0.949 2.207 0.225 RESID 36 (V): -3.562 0.133 0.143 -0.411 0.980 0.077 RESID 37 (C): 0.884 -0.142 ----- 0.967 2.613 -0.288 RESID 38 (P): ----- 0.212 0.117 -1.645 0.442 ----- RESID 39 (M): 4.902 0.090 -0.755 -0.427 -0.114 0.977 RESID 40 (C): 1.198 0.426 -0.764 -0.704 3.276 0.610 RESID 41 (S): -1.087 0.108 0.019 0.527 -0.102 -0.692 RESID 42 (E): 5.188 -0.611 -0.581 3.475 -2.458 0.609 RESID 43 (Q): -0.069 0.333 0.109 -0.502 0.667 -0.573 RESID 44 (F): -1.400 0.030 ----- -0.648 0.281 0.388 RESID 45 (P): ----- -0.226 ----- -0.295 0.252 ----- RESID 46 (P): ----- -0.180 0.199 -0.516 0.008 ----- RESID 47 (D): -2.888 -0.093 -0.037 -1.370 -1.091 -0.126 RESID 48 (Y): 0.783 -0.081 0.133 -0.527 0.501 0.195 RESID 49 (D): -1.129 -0.230 -0.379 0.546 -0.302 -0.166 RESID 50 (Q): 2.702 -0.136 -0.658 -0.842 -0.401 -0.019 RESID 51 (Q): -0.487 0.022 0.467 0.464 -0.312 -0.564 RESID 52 (V): 2.152 -0.195 1.796 0.805 0.128 0.669 RESID 53 (F): 0.252 -0.376 -0.532 0.201 -0.330 -0.635 RESID 54 (E): 0.963 -0.185 0.095 0.300 0.118 -0.250 RESID 55 (R): 0.808 -0.224 0.154 1.694 0.169 0.332 RESID 56 (H): -1.305 -0.281 0.643 0.926 -2.603 0.312 RESID 57 (V): 0.798 0.024 -0.853 1.232 0.404 0.175 RESID 58 (Q): -3.345 -0.188 0.531 -1.238 0.181 -0.622 RESID 59 (T): 1.810 0.045 -0.139 0.041 0.840 -0.084 RESID 60 (H): -1.146 -0.013 -0.028 -1.035 -1.954 -0.501 RESID 61 (F): -0.188 0.039 -0.858 -2.199 -0.814 -0.416 RESID 62 (D): 1.561 -0.061 -0.568 -0.961 -0.917 -0.608 RESID 63 (Q): 5.783 0.129 0.530 -1.851 2.553 0.101 RESID 64 (N): 2.578 -0.124 0.403 0.332 -2.191 0.622 RESID 65 (V): -1.624 0.082 1.561 -0.157 1.107 -0.845 RESID 66 (L): -2.073 -0.321 0.033 0.195 0.423 -0.270 RESID 67 (N): -7.073 -0.102 -0.434 -1.359 0.651 -0.975 RESID 68 (F): 5.821 -0.150 0.987 1.231 -0.488 0.882 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 60 Average Difference: -0.636 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 67 Average Difference: 0.056 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.657 ppm Count: 61 Average Difference: -0.097 +/- 0.655 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 67 Average Difference: -0.096 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.423 ppm Count: 67 Average Difference: -0.176 +/- 1.423 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 60 Average Difference: -0.028 +/- 0.484 ppm