For BMRB entry 17898: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 120.693 2.330 RESID 2 (I): CB 39.932 39.932 41.316 -1.383 RESID 2 (I): H 9.262 9.262 8.279 0.983 RESID 3 (I): HA 4.562 4.562 4.510 0.052 RESID 3 (I): CA 60.783 60.783 59.487 1.296 RESID 3 (I): CB 39.555 39.555 40.227 -0.672 RESID 4 (N): N 124.021 124.021 120.521 3.500 RESID 4 (N): CB 40.713 40.713 39.178 1.534 RESID 4 (N): H 9.186 9.186 8.643 0.543 RESID 6 (L): N 120.649 120.649 123.725 -3.076 RESID 6 (L): HA 3.847 3.847 3.928 -0.081 RESID 6 (L): CA 60.599 60.599 58.480 2.119 RESID 6 (L): H 8.665 8.665 8.925 -0.260 RESID 7 (K): N 118.177 118.177 119.897 -1.720 RESID 7 (K): HA 3.995 3.995 4.002 -0.007 RESID 7 (K): CA 61.306 61.306 59.553 1.753 RESID 7 (K): CB 32.434 32.434 31.745 0.689 RESID 7 (K): H 9.035 9.035 9.537 -0.502 RESID 8 (L): N 116.322 116.322 120.489 -4.167 RESID 8 (L): HA 4.253 4.253 4.026 0.227 RESID 8 (L): CA 58.290 58.290 57.470 0.820 RESID 8 (L): CB 42.759 42.759 41.588 1.171 RESID 8 (L): H 7.806 7.806 7.334 0.472 RESID 9 (I): N 119.138 119.138 119.911 -0.773 RESID 9 (I): HA 3.977 3.977 3.661 0.316 RESID 9 (I): CA 63.858 63.858 63.964 -0.106 RESID 9 (I): CB 37.684 37.684 36.385 1.299 RESID 9 (I): H 8.302 8.302 8.271 0.031 RESID 10 (R): N 120.186 120.186 120.890 -0.704 RESID 10 (R): HA 3.953 3.953 3.884 0.069 RESID 10 (R): CA 61.668 61.668 60.203 1.465 RESID 10 (R): CB 29.394 29.394 30.066 -0.672 RESID 10 (R): H 9.354 9.354 8.798 0.556 RESID 11 (E): N 115.814 115.814 118.507 -2.693 RESID 11 (E): HA 4.264 4.264 4.082 0.182 RESID 11 (E): CA 60.286 60.286 58.767 1.519 RESID 11 (E): CB 29.814 29.814 29.233 0.581 RESID 11 (E): H 8.795 8.795 8.290 0.505 RESID 12 (K): N 122.969 122.969 119.392 3.577 RESID 12 (K): HA 4.286 4.286 4.036 0.250 RESID 12 (K): CA 60.217 60.217 59.054 1.163 RESID 12 (K): CB 32.898 32.898 32.600 0.298 RESID 12 (K): H 8.338 8.338 8.286 0.052 RESID 13 (K): N 116.324 116.324 116.812 -0.488 RESID 13 (K): HA 4.375 4.375 4.181 0.194 RESID 13 (K): CA 55.931 55.931 55.882 0.049 RESID 13 (K): CB 31.753 31.753 32.597 -0.844 RESID 13 (K): H 7.863 7.863 8.229 -0.366 RESID 14 (K): N 115.342 115.342 115.641 -0.299 RESID 14 (K): HA 4.108 4.108 3.909 0.199 RESID 14 (K): CA 58.054 58.054 56.921 1.133 RESID 14 (K): CB 29.048 29.048 29.206 -0.158 RESID 14 (K): H 8.153 8.153 7.970 0.183 RESID 15 (I): N 118.356 118.356 120.970 -2.614 RESID 15 (I): HA 4.697 4.697 4.228 0.469 RESID 15 (I): CA 60.680 60.680 60.570 0.110 RESID 15 (I): CB 41.559 41.559 38.806 2.753 RESID 15 (I): H 7.656 7.656 7.875 -0.219 RESID 16 (S): N 125.139 125.139 124.377 0.762 RESID 16 (S): HA 4.634 4.634 4.614 0.020 RESID 16 (S): CA 57.781 57.781 57.674 0.107 RESID 16 (S): H 9.563 9.563 9.381 0.182 RESID 17 (Q): N 120.188 120.188 120.845 -0.657 RESID 17 (Q): HA 3.942 3.942 3.950 -0.008 RESID 17 (Q): CA 62.662 62.662 60.324 2.338 RESID 17 (Q): CB 29.744 29.744 27.935 1.809 RESID 17 (Q): H 9.638 9.638 8.962 0.676 RESID 18 (S): N 113.031 113.031 114.326 -1.295 RESID 18 (S): H 9.094 9.094 8.597 0.497 RESID 19 (E): N 124.044 124.044 121.912 2.132 RESID 19 (E): HA 4.245 4.245 4.076 0.169 RESID 19 (E): CA 59.409 59.409 59.179 0.230 RESID 19 (E): CB 30.439 30.439 29.127 1.312 RESID 19 (E): H 8.444 8.444 8.057 0.387 RESID 20 (L): N 120.001 120.001 121.343 -1.342 RESID 20 (L): HA 4.162 4.162 3.995 0.167 RESID 20 (L): CA 58.450 58.450 57.699 0.751 RESID 20 (L): H 8.403 8.403 8.645 -0.242 RESID 21 (A): N 119.822 119.822 121.439 -1.617 RESID 21 (A): HA 3.659 3.659 3.840 -0.181 RESID 21 (A): CA 54.808 54.808 54.772 0.036 RESID 21 (A): CB 17.756 17.756 18.413 -0.657 RESID 21 (A): H 8.695 8.695 8.822 -0.127 RESID 22 (A): N 117.186 117.186 120.082 -2.896 RESID 22 (A): HA 4.345 4.345 3.966 0.379 RESID 22 (A): CA 55.532 55.532 54.337 1.195 RESID 22 (A): CB 18.553 18.553 18.870 -0.317 RESID 22 (A): H 7.910 7.910 7.420 0.490 RESID 23 (L): N 118.505 118.505 118.664 -0.159 RESID 23 (L): HA 4.114 4.114 3.574 0.540 RESID 23 (L): CA 58.127 58.127 56.828 1.299 RESID 23 (L): H 7.609 7.609 7.903 -0.294 RESID 24 (L): N 114.492 114.492 116.741 -2.249 RESID 24 (L): HA 4.349 4.349 4.056 0.293 RESID 24 (L): CA 55.694 55.694 55.219 0.475 RESID 24 (L): H 7.513 7.513 8.508 -0.995 RESID 25 (E): N 114.844 114.844 117.035 -2.191 RESID 25 (E): HA 4.109 4.109 4.090 0.019 RESID 25 (E): CA 58.233 58.233 57.430 0.803 RESID 25 (E): CB 27.893 27.893 29.516 -1.623 RESID 25 (E): H 8.108 8.108 7.842 0.266 RESID 26 (V): N 109.674 109.674 113.707 -4.033 RESID 26 (V): HA 4.833 4.833 4.326 0.507 RESID 26 (V): CA 58.343 58.343 59.550 -1.207 RESID 26 (V): H 8.075 8.075 7.318 0.757 RESID 27 (S): N 114.352 114.352 117.597 -3.245 RESID 27 (S): CB 63.110 63.110 63.617 -0.507 RESID 27 (S): H 8.735 8.735 8.310 0.425 RESID 28 (R): N 115.247 115.247 125.959 -10.712 RESID 28 (R): HA 3.822 3.822 3.968 -0.146 RESID 28 (R): CA 60.758 60.758 59.868 0.890 RESID 28 (R): CB 29.950 29.950 29.977 -0.027 RESID 28 (R): H 8.326 8.326 8.936 -0.610 RESID 29 (Q): N 117.283 117.283 116.090 1.193 RESID 29 (Q): HA 4.262 4.262 4.140 0.122 RESID 29 (Q): CA 60.013 60.013 58.708 1.305 RESID 29 (Q): CB 28.468 28.468 27.531 0.937 RESID 29 (Q): H 8.929 8.929 8.716 0.213 RESID 30 (T): N 119.955 119.955 116.650 3.305 RESID 30 (T): HA 4.517 4.517 4.038 0.479 RESID 30 (T): CA 68.781 68.781 66.301 2.480 RESID 30 (T): CB 67.567 67.567 68.609 -1.042 RESID 30 (T): H 8.231 8.231 7.487 0.744 RESID 31 (I): N 118.777 118.777 122.448 -3.671 RESID 31 (I): HA 3.862 3.862 3.610 0.252 RESID 31 (I): CA 61.929 61.929 65.840 -3.911 RESID 31 (I): CB 35.977 35.977 37.721 -1.744 RESID 31 (I): H 7.222 7.222 8.639 -1.417 RESID 32 (N): N 118.007 118.007 118.429 -0.422 RESID 32 (N): HA 4.434 4.434 4.295 0.139 RESID 32 (N): CA 58.052 58.052 55.970 2.082 RESID 32 (N): CB 40.081 40.081 38.266 1.815 RESID 32 (N): H 8.755 8.755 7.885 0.870 RESID 33 (G): N 124.878 124.878 108.034 16.844 RESID 33 (G): H 8.751 8.751 7.930 0.821 RESID 34 (I): N 122.256 122.256 118.256 4.000 RESID 34 (I): HA 4.375 4.375 3.701 0.674 RESID 34 (I): CA 65.454 65.454 63.858 1.596 RESID 34 (I): CB 39.186 39.186 37.111 2.075 RESID 34 (I): H 8.307 8.307 8.820 -0.513 RESID 35 (E): N 120.621 120.621 120.906 -0.285 RESID 35 (E): HA 4.377 4.377 3.996 0.381 RESID 35 (E): CA 60.592 60.592 59.257 1.335 RESID 35 (E): CB 29.752 29.752 29.201 0.551 RESID 35 (E): H 8.709 8.709 8.071 0.638 RESID 36 (K): N 115.927 115.927 114.790 1.137 RESID 36 (K): HA 4.666 4.666 4.424 0.242 RESID 36 (K): CA 56.284 56.284 56.907 -0.623 RESID 36 (K): CB 32.839 32.839 33.462 -0.623 RESID 36 (K): H 8.188 8.188 7.998 0.190 RESID 37 (N): N 114.474 114.474 118.830 -4.356 RESID 37 (N): HA 4.797 4.797 4.924 -0.127 RESID 37 (N): CA 55.434 55.434 53.365 2.069 RESID 37 (N): CB 37.804 37.804 38.472 -0.668 RESID 37 (N): H 8.301 8.301 8.646 -0.345 RESID 38 (K): N 115.022 115.022 119.830 -4.808 RESID 38 (K): HA 4.527 4.527 3.989 0.538 RESID 38 (K): CA 56.614 56.614 56.893 -0.279 RESID 38 (K): CB 34.086 34.086 32.163 1.923 RESID 38 (K): H 8.824 8.824 7.505 1.319 RESID 39 (Y): N 117.018 117.018 117.193 -0.175 RESID 39 (Y): HA 4.773 4.773 4.307 0.466 RESID 39 (Y): CA 56.377 56.377 58.307 -1.930 RESID 39 (Y): H 7.161 7.161 7.300 -0.139 RESID 40 (N): N 123.636 123.636 119.054 4.582 RESID 40 (N): CB 39.376 39.376 38.773 0.603 RESID 40 (N): H 8.967 8.967 8.673 0.294 RESID 41 (P): HA 3.953 3.953 4.427 -0.474 RESID 41 (P): CA 63.470 63.470 63.318 0.152 RESID 41 (P): CB 32.461 32.461 32.059 0.402 RESID 42 (S): N 125.765 125.765 118.048 7.717 RESID 42 (S): HA 4.634 4.634 4.242 0.392 RESID 42 (S): CA 58.198 58.198 57.681 0.517 RESID 42 (S): H 8.170 8.170 8.226 -0.056 RESID 43 (L): N 120.617 120.617 123.911 -3.294 RESID 43 (L): HA 4.077 4.077 3.959 0.118 RESID 43 (L): CA 59.245 59.245 58.564 0.681 RESID 43 (L): H 9.385 9.385 8.860 0.525 RESID 44 (Q): N 115.972 115.972 117.803 -1.831 RESID 44 (Q): HA 3.798 3.798 4.054 -0.256 RESID 44 (Q): CA 60.872 60.872 59.147 1.725 RESID 44 (Q): CB 29.150 29.150 28.256 0.894 RESID 44 (Q): H 9.015 9.015 8.720 0.295 RESID 45 (L): N 119.443 119.443 120.014 -0.571 RESID 45 (L): HA 3.723 3.723 3.885 -0.162 RESID 45 (L): CA 54.862 54.862 57.583 -2.721 RESID 45 (L): H 8.192 8.192 7.413 0.779 RESID 46 (A): N 120.485 120.485 121.873 -1.388 RESID 46 (A): HA 4.123 4.123 3.955 0.168 RESID 46 (A): CA 56.485 56.485 55.022 1.463 RESID 46 (A): CB 20.741 20.741 18.587 2.154 RESID 46 (A): H 8.594 8.594 8.739 -0.145 RESID 47 (L): N 116.554 116.554 118.890 -2.336 RESID 47 (L): HA 4.275 4.275 3.805 0.470 RESID 47 (L): CA 58.401 58.401 58.186 0.215 RESID 47 (L): H 8.824 8.824 9.080 -0.256 RESID 48 (K): N 121.029 121.029 119.358 1.671 RESID 48 (K): HA 3.744 3.744 3.960 -0.216 RESID 48 (K): CA 60.727 60.727 59.595 1.132 RESID 48 (K): H 8.131 8.131 7.427 0.704 RESID 49 (I): N 120.454 120.454 119.885 0.569 RESID 49 (I): HA 3.737 3.737 3.986 -0.249 RESID 49 (I): CA 68.102 68.102 64.952 3.150 RESID 49 (I): H 8.885 8.885 7.381 1.504 RESID 50 (A): N 120.394 120.394 122.895 -2.501 RESID 50 (A): HA 4.176 4.176 4.009 0.167 RESID 50 (A): CA 56.296 56.296 54.782 1.514 RESID 50 (A): CB 18.932 18.932 18.129 0.803 RESID 50 (A): H 8.280 8.280 8.800 -0.520 RESID 51 (Y): N 117.083 117.083 118.984 -1.901 RESID 51 (Y): HA 4.434 4.434 4.012 0.422 RESID 51 (Y): CA 62.296 62.296 61.403 0.893 RESID 51 (Y): H 8.250 8.250 8.190 0.060 RESID 52 (Y): N 118.569 118.569 115.579 2.990 RESID 52 (Y): HA 4.372 4.372 4.235 0.137 RESID 52 (Y): CA 63.752 63.752 60.441 3.311 RESID 52 (Y): H 9.154 9.154 7.400 1.754 RESID 53 (L): N 115.465 115.465 119.212 -3.747 RESID 53 (L): HA 4.645 4.645 4.274 0.371 RESID 53 (L): CA 55.136 55.136 54.653 0.483 RESID 53 (L): H 8.506 8.506 7.898 0.608 RESID 54 (N): N 122.105 122.105 122.125 -0.020 RESID 54 (N): HA 4.513 4.513 4.657 -0.144 RESID 54 (N): CA 54.655 54.655 53.153 1.502 RESID 54 (N): CB 38.485 38.485 37.215 1.270 RESID 54 (N): H 8.162 8.162 8.760 -0.598 RESID 55 (T): N 114.942 114.942 117.850 -2.908 RESID 55 (T): HA 5.077 5.077 4.521 0.556 RESID 55 (T): CA 60.889 60.889 60.203 0.686 RESID 55 (T): CB 75.500 75.500 70.125 5.375 RESID 55 (T): H 8.340 8.340 7.797 0.543 RESID 56 (P): HA 4.642 4.642 4.569 0.073 RESID 56 (P): CA 63.276 63.276 62.500 0.776 RESID 56 (P): CB 32.235 32.235 32.522 -0.287 RESID 57 (L): HA 4.234 4.234 3.975 0.259 RESID 57 (L): CA 60.622 60.622 58.404 2.218 RESID 58 (E): N 123.079 123.079 118.638 4.441 RESID 58 (E): HA 4.825 4.825 4.077 0.748 RESID 58 (E): CA 59.809 59.809 59.401 0.408 RESID 58 (E): H 9.450 9.450 8.570 0.880 RESID 59 (D): N 117.677 117.677 117.030 0.647 RESID 59 (D): HA 4.653 4.653 4.512 0.141 RESID 59 (D): CA 56.625 56.625 56.223 0.402 RESID 59 (D): CB 40.891 40.891 40.822 0.069 RESID 59 (D): H 8.098 8.098 7.805 0.293 RESID 60 (I): N 119.506 119.506 119.096 0.410 RESID 60 (I): H 8.301 8.301 7.817 0.484 RESID 61 (F): N 115.913 115.913 120.436 -4.523 RESID 61 (F): H 8.611 8.611 8.168 0.443 RESID 62 (Q): N 116.558 116.558 127.441 -10.883 RESID 62 (Q): H 8.871 8.871 8.350 0.521 RESID 63 (W): N 125.624 125.624 126.285 -0.661 RESID 63 (W): H 9.578 9.578 8.614 0.964 RESID 64 (Q): N 127.215 127.215 120.073 7.142 RESID 64 (Q): CB 31.573 31.573 27.932 3.641 RESID 64 (Q): H 8.086 8.086 8.112 -0.026 RESID 65 (P): HA 4.773 4.773 4.397 0.376 RESID 65 (P): CA 62.800 62.800 64.167 -1.367 N HA C CA CB H RESID 3 (I): ----- 0.052 ----- 1.296 -0.672 ----- RESID 4 (N): 3.500 ----- ----- ----- 1.534 0.543 RESID 6 (L): -3.076 -0.081 ----- 2.119 ----- -0.260 RESID 7 (K): -1.720 -0.007 ----- 1.753 0.689 -0.502 RESID 8 (L): -4.167 0.227 ----- 0.820 1.171 0.472 RESID 9 (I): -0.773 0.316 ----- -0.106 1.299 0.031 RESID 10 (R): -0.704 0.069 ----- 1.465 -0.672 0.556 RESID 11 (E): -2.693 0.182 ----- 1.519 0.581 0.505 RESID 12 (K): 3.577 0.250 ----- 1.163 0.298 0.052 RESID 13 (K): -0.488 0.194 ----- 0.049 -0.844 -0.366 RESID 14 (K): -0.299 0.199 ----- 1.133 -0.158 0.183 RESID 15 (I): -2.614 0.469 ----- 0.110 2.753 -0.219 RESID 16 (S): 0.762 0.020 ----- 0.107 ----- 0.182 RESID 17 (Q): -0.657 -0.008 ----- 2.338 1.809 0.676 RESID 18 (S): -1.295 ----- ----- ----- ----- 0.497 RESID 19 (E): 2.132 0.169 ----- 0.230 1.312 0.387 RESID 20 (L): -1.342 0.167 ----- 0.751 ----- -0.242 RESID 21 (A): -1.617 -0.181 ----- 0.036 -0.657 -0.127 RESID 22 (A): -2.896 0.379 ----- 1.195 -0.317 0.490 RESID 23 (L): -0.159 0.540 ----- 1.299 ----- -0.294 RESID 24 (L): -2.249 0.293 ----- 0.475 ----- -0.995 RESID 25 (E): -2.191 0.019 ----- 0.803 -1.623 0.266 RESID 26 (V): -4.033 0.507 ----- -1.207 ----- 0.757 RESID 27 (S): -3.245 ----- ----- ----- -0.507 0.425 RESID 28 (R): -10.712 -0.146 ----- 0.890 -0.027 -0.610 RESID 29 (Q): 1.193 0.122 ----- 1.305 0.937 0.213 RESID 30 (T): 3.305 0.479 ----- 2.480 -1.042 0.744 RESID 31 (I): -3.671 0.252 ----- -3.911 -1.744 -1.417 RESID 32 (N): -0.422 0.139 ----- 2.082 1.815 0.870 RESID 33 (G): 16.844 ----- ----- ----- ----- 0.821 RESID 34 (I): 4.000 0.674 ----- 1.596 2.075 -0.513 RESID 35 (E): -0.285 0.381 ----- 1.335 0.551 0.638 RESID 36 (K): 1.137 0.242 ----- -0.623 -0.623 0.190 RESID 37 (N): -4.356 -0.127 ----- 2.069 -0.668 -0.345 RESID 38 (K): -4.808 0.538 ----- -0.279 1.923 1.319 RESID 39 (Y): -0.175 0.466 ----- -1.930 ----- -0.139 RESID 40 (N): 4.582 ----- ----- ----- 0.603 0.294 RESID 41 (P): ----- -0.474 ----- 0.152 0.402 ----- RESID 42 (S): 7.717 0.392 ----- 0.517 ----- -0.056 RESID 43 (L): -3.294 0.118 ----- 0.681 ----- 0.525 RESID 44 (Q): -1.831 -0.256 ----- 1.725 0.894 0.295 RESID 45 (L): -0.571 -0.162 ----- -2.721 ----- 0.779 RESID 46 (A): -1.388 0.168 ----- 1.463 2.154 -0.145 RESID 47 (L): -2.336 0.470 ----- 0.215 ----- -0.256 RESID 48 (K): 1.671 -0.216 ----- 1.132 ----- 0.704 RESID 49 (I): 0.569 -0.249 ----- 3.150 ----- 1.504 RESID 50 (A): -2.501 0.167 ----- 1.514 0.803 -0.520 RESID 51 (Y): -1.901 0.422 ----- 0.893 ----- 0.060 RESID 52 (Y): 2.990 0.137 ----- 3.311 ----- 1.754 RESID 53 (L): -3.747 0.371 ----- 0.483 ----- 0.608 RESID 54 (N): -0.020 -0.144 ----- 1.502 1.270 -0.598 RESID 55 (T): -2.908 0.556 ----- 0.686 5.375 0.543 RESID 56 (P): ----- 0.073 ----- 0.776 -0.287 ----- RESID 57 (L): ----- 0.259 ----- 2.218 ----- ----- RESID 58 (E): 4.441 0.748 ----- 0.408 ----- 0.880 RESID 59 (D): 0.647 0.141 ----- 0.402 0.069 0.293 RESID 60 (I): 0.410 ----- ----- ----- ----- 0.484 RESID 61 (F): -4.523 ----- ----- ----- ----- 0.443 RESID 62 (Q): -10.883 ----- ----- ----- ----- 0.521 RESID 63 (W): -0.661 ----- ----- ----- ----- 0.964 RESID 64 (Q): 7.142 ----- ----- ----- 3.641 -0.026 RESID 65 (P): ----- 0.376 ----- -1.367 ----- ----- DATA CS_STAT_INFO N RMS: 4.098 ppm Count: 58 Average Difference: 0.487 +/- 4.104 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 52 Average Difference: -0.186 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 52 Average Difference: -0.760 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.571 ppm Count: 38 Average Difference: -0.598 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 58 Average Difference: -0.255 +/- 0.587 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 116.330 6.693 RESID 2 (I): CB 39.932 39.932 36.429 3.503 RESID 2 (I): H 9.262 9.262 8.217 1.045 RESID 3 (I): HA 4.562 4.562 4.149 0.413 RESID 3 (I): CA 60.783 60.783 62.588 -1.805 RESID 3 (I): CB 39.555 39.555 38.231 1.324 RESID 4 (N): N 124.021 124.021 119.907 4.114 RESID 4 (N): CB 40.713 40.713 39.489 1.224 RESID 4 (N): H 9.186 9.186 8.338 0.848 RESID 6 (L): N 120.649 120.649 119.782 0.867 RESID 6 (L): HA 3.847 3.847 3.958 -0.111 RESID 6 (L): CA 60.599 60.599 58.671 1.928 RESID 6 (L): H 8.665 8.665 7.636 1.029 RESID 7 (K): N 118.177 118.177 119.642 -1.465 RESID 7 (K): HA 3.995 3.995 3.983 0.012 RESID 7 (K): CA 61.306 61.306 59.415 1.891 RESID 7 (K): CB 32.434 32.434 31.640 0.794 RESID 7 (K): H 9.035 9.035 7.585 1.450 RESID 8 (L): N 116.322 116.322 120.687 -4.365 RESID 8 (L): HA 4.253 4.253 4.083 0.170 RESID 8 (L): CA 58.290 58.290 57.617 0.673 RESID 8 (L): CB 42.759 42.759 41.590 1.169 RESID 8 (L): H 7.806 7.806 7.713 0.093 RESID 9 (I): N 119.138 119.138 120.133 -0.995 RESID 9 (I): HA 3.977 3.977 3.711 0.266 RESID 9 (I): CA 63.858 63.858 63.981 -0.123 RESID 9 (I): CB 37.684 37.684 36.292 1.392 RESID 9 (I): H 8.302 8.302 8.815 -0.513 RESID 10 (R): N 120.186 120.186 120.844 -0.658 RESID 10 (R): HA 3.953 3.953 3.943 0.010 RESID 10 (R): CA 61.668 61.668 59.712 1.956 RESID 10 (R): CB 29.394 29.394 29.977 -0.583 RESID 10 (R): H 9.354 9.354 8.966 0.388 RESID 11 (E): N 115.814 115.814 118.905 -3.091 RESID 11 (E): HA 4.264 4.264 4.113 0.151 RESID 11 (E): CA 60.286 60.286 59.145 1.141 RESID 11 (E): CB 29.814 29.814 29.320 0.494 RESID 11 (E): H 8.795 8.795 8.420 0.375 RESID 12 (K): N 122.969 122.969 119.991 2.978 RESID 12 (K): HA 4.286 4.286 4.083 0.203 RESID 12 (K): CA 60.217 60.217 58.904 1.313 RESID 12 (K): CB 32.898 32.898 32.591 0.307 RESID 12 (K): H 8.338 8.338 8.261 0.077 RESID 13 (K): N 116.324 116.324 115.567 0.757 RESID 13 (K): HA 4.375 4.375 4.289 0.086 RESID 13 (K): CA 55.931 55.931 55.865 0.066 RESID 13 (K): CB 31.753 31.753 32.586 -0.833 RESID 13 (K): H 7.863 7.863 8.244 -0.381 RESID 14 (K): N 115.342 115.342 117.685 -2.343 RESID 14 (K): HA 4.108 4.108 3.898 0.210 RESID 14 (K): CA 58.054 58.054 56.822 1.232 RESID 14 (K): CB 29.048 29.048 29.855 -0.807 RESID 14 (K): H 8.153 8.153 7.553 0.600 RESID 15 (I): N 118.356 118.356 122.740 -4.384 RESID 15 (I): HA 4.697 4.697 3.975 0.722 RESID 15 (I): CA 60.680 60.680 61.057 -0.377 RESID 15 (I): CB 41.559 41.559 38.466 3.093 RESID 15 (I): H 7.656 7.656 8.182 -0.526 RESID 16 (S): N 125.139 125.139 123.110 2.029 RESID 16 (S): HA 4.634 4.634 4.447 0.187 RESID 16 (S): CA 57.781 57.781 57.678 0.103 RESID 16 (S): H 9.563 9.563 8.406 1.157 RESID 17 (Q): N 120.188 120.188 122.273 -2.085 RESID 17 (Q): HA 3.942 3.942 4.018 -0.076 RESID 17 (Q): CA 62.662 62.662 59.490 3.172 RESID 17 (Q): CB 29.744 29.744 28.050 1.694 RESID 17 (Q): H 9.638 9.638 8.971 0.667 RESID 18 (S): N 113.031 113.031 115.627 -2.596 RESID 18 (S): H 9.094 9.094 8.468 0.626 RESID 19 (E): N 124.044 124.044 122.033 2.011 RESID 19 (E): HA 4.245 4.245 4.032 0.213 RESID 19 (E): CA 59.409 59.409 59.349 0.060 RESID 19 (E): CB 30.439 30.439 28.906 1.533 RESID 19 (E): H 8.444 8.444 8.292 0.152 RESID 20 (L): N 120.001 120.001 120.844 -0.843 RESID 20 (L): HA 4.162 4.162 3.942 0.220 RESID 20 (L): CA 58.450 58.450 57.827 0.623 RESID 20 (L): H 8.403 8.403 8.518 -0.115 RESID 21 (A): N 119.822 119.822 121.822 -2.000 RESID 21 (A): HA 3.659 3.659 3.983 -0.324 RESID 21 (A): CA 54.808 54.808 54.892 -0.084 RESID 21 (A): CB 17.756 17.756 18.260 -0.504 RESID 21 (A): H 8.695 8.695 8.524 0.171 RESID 22 (A): N 117.186 117.186 120.532 -3.346 RESID 22 (A): HA 4.345 4.345 4.236 0.109 RESID 22 (A): CA 55.532 55.532 54.359 1.173 RESID 22 (A): CB 18.553 18.553 18.999 -0.446 RESID 22 (A): H 7.910 7.910 7.979 -0.069 RESID 23 (L): N 118.505 118.505 118.847 -0.342 RESID 23 (L): HA 4.114 4.114 4.051 0.063 RESID 23 (L): CA 58.127 58.127 57.539 0.588 RESID 23 (L): H 7.609 7.609 8.353 -0.744 RESID 24 (L): N 114.492 114.492 116.573 -2.081 RESID 24 (L): HA 4.349 4.349 4.450 -0.101 RESID 24 (L): CA 55.694 55.694 54.365 1.329 RESID 24 (L): H 7.513 7.513 8.258 -0.745 RESID 25 (E): N 114.844 114.844 119.122 -4.278 RESID 25 (E): HA 4.109 4.109 4.064 0.045 RESID 25 (E): CA 58.233 58.233 58.404 -0.171 RESID 25 (E): CB 27.893 27.893 29.826 -1.933 RESID 25 (E): H 8.108 8.108 7.491 0.617 RESID 26 (V): N 109.674 109.674 120.036 -10.362 RESID 26 (V): HA 4.833 4.833 4.225 0.608 RESID 26 (V): CA 58.343 58.343 60.689 -2.346 RESID 26 (V): H 8.075 8.075 7.263 0.812 RESID 27 (S): N 114.352 114.352 122.019 -7.667 RESID 27 (S): CB 63.110 63.110 63.495 -0.384 RESID 27 (S): H 8.735 8.735 8.688 0.047 RESID 28 (R): N 115.247 115.247 127.514 -12.267 RESID 28 (R): HA 3.822 3.822 4.021 -0.199 RESID 28 (R): CA 60.758 60.758 60.006 0.752 RESID 28 (R): CB 29.950 29.950 30.286 -0.336 RESID 28 (R): H 8.326 8.326 8.698 -0.372 RESID 29 (Q): N 117.283 117.283 118.094 -0.811 RESID 29 (Q): HA 4.262 4.262 3.979 0.283 RESID 29 (Q): CA 60.013 60.013 59.770 0.242 RESID 29 (Q): CB 28.468 28.468 27.504 0.964 RESID 29 (Q): H 8.929 8.929 8.816 0.113 RESID 30 (T): N 119.955 119.955 114.024 5.931 RESID 30 (T): HA 4.517 4.517 4.026 0.491 RESID 30 (T): CA 68.781 68.781 65.838 2.943 RESID 30 (T): CB 67.567 67.567 68.070 -0.503 RESID 30 (T): H 8.231 8.231 8.146 0.085 RESID 31 (I): N 118.777 118.777 122.043 -3.266 RESID 31 (I): HA 3.862 3.862 3.684 0.178 RESID 31 (I): CA 61.929 61.929 64.578 -2.649 RESID 31 (I): CB 35.977 35.977 37.704 -1.727 RESID 31 (I): H 7.222 7.222 7.356 -0.134 RESID 32 (N): N 118.007 118.007 118.810 -0.803 RESID 32 (N): HA 4.434 4.434 4.668 -0.234 RESID 32 (N): CA 58.052 58.052 56.327 1.725 RESID 32 (N): CB 40.081 40.081 38.195 1.886 RESID 32 (N): H 8.755 8.755 9.088 -0.333 RESID 33 (G): N 124.878 124.878 107.945 16.933 RESID 33 (G): H 8.751 8.751 8.642 0.109 RESID 34 (I): N 122.256 122.256 117.927 4.329 RESID 34 (I): HA 4.375 4.375 3.988 0.387 RESID 34 (I): CA 65.454 65.454 63.415 2.039 RESID 34 (I): CB 39.186 39.186 37.657 1.529 RESID 34 (I): H 8.307 8.307 7.121 1.186 RESID 35 (E): N 120.621 120.621 123.000 -2.379 RESID 35 (E): HA 4.377 4.377 4.184 0.193 RESID 35 (E): CA 60.592 60.592 60.206 0.386 RESID 35 (E): CB 29.752 29.752 29.827 -0.075 RESID 35 (E): H 8.709 8.709 9.014 -0.305 RESID 36 (K): N 115.927 115.927 116.699 -0.772 RESID 36 (K): HA 4.666 4.666 4.362 0.304 RESID 36 (K): CA 56.284 56.284 57.326 -1.042 RESID 36 (K): CB 32.839 32.839 31.966 0.873 RESID 36 (K): H 8.188 8.188 8.527 -0.339 RESID 37 (N): N 114.474 114.474 118.465 -3.991 RESID 37 (N): HA 4.797 4.797 4.509 0.288 RESID 37 (N): CA 55.434 55.434 55.630 -0.196 RESID 37 (N): CB 37.804 37.804 39.235 -1.431 RESID 37 (N): H 8.301 8.301 7.824 0.477 RESID 38 (K): N 115.022 115.022 115.077 -0.055 RESID 38 (K): HA 4.527 4.527 4.327 0.200 RESID 38 (K): CA 56.614 56.614 56.858 -0.244 RESID 38 (K): CB 34.086 34.086 34.730 -0.644 RESID 38 (K): H 8.824 8.824 7.959 0.865 RESID 39 (Y): N 117.018 117.018 117.824 -0.806 RESID 39 (Y): HA 4.773 4.773 4.788 -0.015 RESID 39 (Y): CA 56.377 56.377 56.308 0.069 RESID 39 (Y): H 7.161 7.161 7.734 -0.573 RESID 40 (N): N 123.636 123.636 116.990 6.646 RESID 40 (N): CB 39.376 39.376 41.099 -1.724 RESID 40 (N): H 8.967 8.967 8.714 0.253 RESID 41 (P): HA 3.953 3.953 4.604 -0.651 RESID 41 (P): CA 63.470 63.470 63.819 -0.349 RESID 41 (P): CB 32.461 32.461 31.275 1.186 RESID 42 (S): N 125.765 125.765 119.591 6.174 RESID 42 (S): HA 4.634 4.634 4.552 0.082 RESID 42 (S): CA 58.198 58.198 56.633 1.565 RESID 42 (S): H 8.170 8.170 8.002 0.168 RESID 43 (L): N 120.617 120.617 124.374 -3.757 RESID 43 (L): HA 4.077 4.077 3.931 0.146 RESID 43 (L): CA 59.245 59.245 59.377 -0.132 RESID 43 (L): H 9.385 9.385 8.679 0.706 RESID 44 (Q): N 115.972 115.972 117.163 -1.191 RESID 44 (Q): HA 3.798 3.798 3.978 -0.180 RESID 44 (Q): CA 60.872 60.872 58.752 2.119 RESID 44 (Q): CB 29.150 29.150 27.548 1.602 RESID 44 (Q): H 9.015 9.015 8.348 0.667 RESID 45 (L): N 119.443 119.443 119.387 0.056 RESID 45 (L): HA 3.723 3.723 4.099 -0.376 RESID 45 (L): CA 54.862 54.862 57.174 -2.312 RESID 45 (L): H 8.192 8.192 7.533 0.659 RESID 46 (A): N 120.485 120.485 121.420 -0.935 RESID 46 (A): HA 4.123 4.123 4.042 0.081 RESID 46 (A): CA 56.485 56.485 54.620 1.865 RESID 46 (A): CB 20.741 20.741 18.237 2.504 RESID 46 (A): H 8.594 8.594 8.547 0.047 RESID 47 (L): N 116.554 116.554 118.172 -1.618 RESID 47 (L): HA 4.275 4.275 3.552 0.723 RESID 47 (L): CA 58.401 58.401 57.664 0.737 RESID 47 (L): H 8.824 8.824 7.756 1.068 RESID 48 (K): N 121.029 121.029 117.647 3.382 RESID 48 (K): HA 3.744 3.744 4.250 -0.506 RESID 48 (K): CA 60.727 60.727 58.857 1.870 RESID 48 (K): H 8.131 8.131 7.739 0.392 RESID 49 (I): N 120.454 120.454 112.882 7.572 RESID 49 (I): HA 3.737 3.737 4.235 -0.498 RESID 49 (I): CA 68.102 68.102 62.914 5.188 RESID 49 (I): H 8.885 8.885 7.550 1.335 RESID 50 (A): N 120.394 120.394 124.520 -4.126 RESID 50 (A): HA 4.176 4.176 3.918 0.258 RESID 50 (A): CA 56.296 56.296 54.793 1.503 RESID 50 (A): CB 18.932 18.932 17.910 1.022 RESID 50 (A): H 8.280 8.280 8.357 -0.077 RESID 51 (Y): N 117.083 117.083 116.549 0.534 RESID 51 (Y): HA 4.434 4.434 4.164 0.270 RESID 51 (Y): CA 62.296 62.296 61.387 0.909 RESID 51 (Y): H 8.250 8.250 7.175 1.075 RESID 52 (Y): N 118.569 118.569 118.896 -0.327 RESID 52 (Y): HA 4.372 4.372 4.314 0.058 RESID 52 (Y): CA 63.752 63.752 60.212 3.540 RESID 52 (Y): H 9.154 9.154 7.638 1.516 RESID 53 (L): N 115.465 115.465 120.382 -4.917 RESID 53 (L): HA 4.645 4.645 4.249 0.396 RESID 53 (L): CA 55.136 55.136 53.784 1.352 RESID 53 (L): H 8.506 8.506 7.792 0.714 RESID 54 (N): N 122.105 122.105 123.598 -1.493 RESID 54 (N): HA 4.513 4.513 4.485 0.028 RESID 54 (N): CA 54.655 54.655 53.587 1.068 RESID 54 (N): CB 38.485 38.485 37.092 1.393 RESID 54 (N): H 8.162 8.162 8.229 -0.067 RESID 55 (T): N 114.942 114.942 117.774 -2.832 RESID 55 (T): HA 5.077 5.077 4.518 0.559 RESID 55 (T): CA 60.889 60.889 60.139 0.750 RESID 55 (T): CB 75.500 75.500 69.939 5.561 RESID 55 (T): H 8.340 8.340 8.149 0.191 RESID 56 (P): HA 4.642 4.642 4.564 0.078 RESID 56 (P): CA 63.276 63.276 62.822 0.454 RESID 56 (P): CB 32.235 32.235 32.408 -0.173 RESID 57 (L): HA 4.234 4.234 3.974 0.260 RESID 57 (L): CA 60.622 60.622 58.543 2.079 RESID 58 (E): N 123.079 123.079 119.077 4.002 RESID 58 (E): HA 4.825 4.825 3.984 0.841 RESID 58 (E): CA 59.809 59.809 59.807 0.002 RESID 58 (E): H 9.450 9.450 8.774 0.676 RESID 59 (D): N 117.677 117.677 117.478 0.199 RESID 59 (D): HA 4.653 4.653 4.453 0.200 RESID 59 (D): CA 56.625 56.625 56.322 0.303 RESID 59 (D): CB 40.891 40.891 40.569 0.322 RESID 59 (D): H 8.098 8.098 8.055 0.043 RESID 60 (I): N 119.506 119.506 118.538 0.968 RESID 60 (I): H 8.301 8.301 7.302 0.999 RESID 61 (F): N 115.913 115.913 121.940 -6.027 RESID 61 (F): H 8.611 8.611 8.398 0.213 RESID 62 (Q): N 116.558 116.558 125.183 -8.625 RESID 62 (Q): H 8.871 8.871 9.245 -0.374 RESID 63 (W): N 125.624 125.624 124.427 1.197 RESID 63 (W): H 9.578 9.578 8.554 1.024 RESID 64 (Q): N 127.215 127.215 121.791 5.424 RESID 64 (Q): CB 31.573 31.573 28.745 2.828 RESID 64 (Q): H 8.086 8.086 8.362 -0.276 RESID 65 (P): HA 4.773 4.773 4.425 0.348 RESID 65 (P): CA 62.800 62.800 63.370 -0.570 N HA C CA CB H RESID 3 (I): ----- 0.413 ----- -1.805 1.324 ----- RESID 4 (N): 4.114 ----- ----- ----- 1.224 0.848 RESID 6 (L): 0.867 -0.111 ----- 1.928 ----- 1.029 RESID 7 (K): -1.465 0.012 ----- 1.891 0.794 1.450 RESID 8 (L): -4.365 0.170 ----- 0.673 1.169 0.093 RESID 9 (I): -0.995 0.266 ----- -0.123 1.392 -0.513 RESID 10 (R): -0.658 0.010 ----- 1.956 -0.583 0.388 RESID 11 (E): -3.091 0.151 ----- 1.141 0.494 0.375 RESID 12 (K): 2.978 0.203 ----- 1.313 0.307 0.077 RESID 13 (K): 0.757 0.086 ----- 0.066 -0.833 -0.381 RESID 14 (K): -2.343 0.210 ----- 1.232 -0.807 0.600 RESID 15 (I): -4.384 0.722 ----- -0.377 3.093 -0.526 RESID 16 (S): 2.029 0.187 ----- 0.103 ----- 1.157 RESID 17 (Q): -2.085 -0.076 ----- 3.172 1.694 0.667 RESID 18 (S): -2.596 ----- ----- ----- ----- 0.626 RESID 19 (E): 2.011 0.213 ----- 0.060 1.533 0.152 RESID 20 (L): -0.843 0.220 ----- 0.623 ----- -0.115 RESID 21 (A): -2.000 -0.324 ----- -0.084 -0.504 0.171 RESID 22 (A): -3.346 0.109 ----- 1.173 -0.446 -0.069 RESID 23 (L): -0.342 0.063 ----- 0.588 ----- -0.744 RESID 24 (L): -2.081 -0.101 ----- 1.329 ----- -0.745 RESID 25 (E): -4.278 0.045 ----- -0.171 -1.933 0.617 RESID 26 (V): -10.362 0.608 ----- -2.346 ----- 0.812 RESID 27 (S): -7.667 ----- ----- ----- -0.384 0.047 RESID 28 (R): -12.267 -0.199 ----- 0.752 -0.336 -0.372 RESID 29 (Q): -0.811 0.283 ----- 0.242 0.964 0.113 RESID 30 (T): 5.931 0.491 ----- 2.943 -0.503 0.085 RESID 31 (I): -3.266 0.178 ----- -2.649 -1.727 -0.134 RESID 32 (N): -0.803 -0.234 ----- 1.725 1.886 -0.333 RESID 33 (G): 16.933 ----- ----- ----- ----- 0.109 RESID 34 (I): 4.329 0.387 ----- 2.039 1.529 1.186 RESID 35 (E): -2.379 0.193 ----- 0.386 -0.075 -0.305 RESID 36 (K): -0.772 0.304 ----- -1.042 0.873 -0.339 RESID 37 (N): -3.991 0.288 ----- -0.196 -1.431 0.477 RESID 38 (K): -0.055 0.200 ----- -0.244 -0.644 0.865 RESID 39 (Y): -0.806 -0.015 ----- 0.069 ----- -0.573 RESID 40 (N): 6.646 ----- ----- ----- -1.724 0.253 RESID 41 (P): ----- -0.651 ----- -0.349 1.186 ----- RESID 42 (S): 6.174 0.082 ----- 1.565 ----- 0.168 RESID 43 (L): -3.757 0.146 ----- -0.132 ----- 0.706 RESID 44 (Q): -1.191 -0.180 ----- 2.119 1.602 0.667 RESID 45 (L): 0.056 -0.376 ----- -2.312 ----- 0.659 RESID 46 (A): -0.935 0.081 ----- 1.865 2.504 0.047 RESID 47 (L): -1.618 0.723 ----- 0.737 ----- 1.068 RESID 48 (K): 3.382 -0.506 ----- 1.870 ----- 0.392 RESID 49 (I): 7.572 -0.498 ----- 5.188 ----- 1.335 RESID 50 (A): -4.126 0.258 ----- 1.503 1.022 -0.077 RESID 51 (Y): 0.534 0.270 ----- 0.909 ----- 1.075 RESID 52 (Y): -0.327 0.058 ----- 3.540 ----- 1.516 RESID 53 (L): -4.917 0.396 ----- 1.352 ----- 0.714 RESID 54 (N): -1.493 0.028 ----- 1.068 1.393 -0.067 RESID 55 (T): -2.832 0.559 ----- 0.750 5.561 0.191 RESID 56 (P): ----- 0.078 ----- 0.454 -0.173 ----- RESID 57 (L): ----- 0.260 ----- 2.079 ----- ----- RESID 58 (E): 4.002 0.841 ----- 0.002 ----- 0.676 RESID 59 (D): 0.199 0.200 ----- 0.303 0.322 0.043 RESID 60 (I): 0.968 ----- ----- ----- ----- 0.999 RESID 61 (F): -6.027 ----- ----- ----- ----- 0.213 RESID 62 (Q): -8.625 ----- ----- ----- ----- -0.374 RESID 63 (W): 1.197 ----- ----- ----- ----- 1.024 RESID 64 (Q): 5.424 ----- ----- ----- 2.828 -0.276 RESID 65 (P): ----- 0.348 ----- -0.570 ----- ----- DATA CS_STAT_INFO N RMS: 4.660 ppm Count: 58 Average Difference: 0.536 +/- 4.669 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 52 Average Difference: -0.136 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.610 ppm Count: 52 Average Difference: -0.737 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 1.696 ppm Count: 38 Average Difference: -0.687 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 58 Average Difference: -0.324 +/- 0.580 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 119.127 3.896 RESID 2 (I): CB 39.932 39.932 40.876 -0.944 RESID 2 (I): H 9.262 9.262 8.110 1.152 RESID 3 (I): HA 4.562 4.562 3.880 0.682 RESID 3 (I): CA 60.783 60.783 60.783 0.000 RESID 3 (I): CB 39.555 39.555 35.570 3.985 RESID 4 (N): N 124.021 124.021 127.832 -3.811 RESID 4 (N): CB 40.713 40.713 39.081 1.632 RESID 4 (N): H 9.186 9.186 8.341 0.845 RESID 6 (L): N 120.649 120.649 120.560 0.089 RESID 6 (L): HA 3.847 3.847 4.092 -0.245 RESID 6 (L): CA 60.599 60.599 58.771 1.828 RESID 6 (L): H 8.665 8.665 8.709 -0.044 RESID 7 (K): N 118.177 118.177 120.625 -2.448 RESID 7 (K): HA 3.995 3.995 4.028 -0.033 RESID 7 (K): CA 61.306 61.306 59.387 1.919 RESID 7 (K): CB 32.434 32.434 32.069 0.365 RESID 7 (K): H 9.035 9.035 8.225 0.810 RESID 8 (L): N 116.322 116.322 119.251 -2.929 RESID 8 (L): HA 4.253 4.253 4.088 0.165 RESID 8 (L): CA 58.290 58.290 57.801 0.489 RESID 8 (L): CB 42.759 42.759 41.999 0.760 RESID 8 (L): H 7.806 7.806 9.172 -1.366 RESID 9 (I): N 119.138 119.138 120.406 -1.268 RESID 9 (I): HA 3.977 3.977 3.589 0.388 RESID 9 (I): CA 63.858 63.858 66.004 -2.146 RESID 9 (I): CB 37.684 37.684 37.501 0.183 RESID 9 (I): H 8.302 8.302 8.349 -0.047 RESID 10 (R): N 120.186 120.186 119.936 0.250 RESID 10 (R): HA 3.953 3.953 3.920 0.033 RESID 10 (R): CA 61.668 61.668 60.286 1.381 RESID 10 (R): CB 29.394 29.394 29.976 -0.582 RESID 10 (R): H 9.354 9.354 8.899 0.455 RESID 11 (E): N 115.814 115.814 119.524 -3.710 RESID 11 (E): HA 4.264 4.264 4.027 0.237 RESID 11 (E): CA 60.286 60.286 59.454 0.832 RESID 11 (E): CB 29.814 29.814 29.395 0.419 RESID 11 (E): H 8.795 8.795 8.382 0.413 RESID 12 (K): N 122.969 122.969 121.136 1.833 RESID 12 (K): HA 4.286 4.286 4.058 0.228 RESID 12 (K): CA 60.217 60.217 59.136 1.081 RESID 12 (K): CB 32.898 32.898 32.526 0.372 RESID 12 (K): H 8.338 8.338 8.479 -0.141 RESID 13 (K): N 116.324 116.324 115.506 0.818 RESID 13 (K): HA 4.375 4.375 4.338 0.037 RESID 13 (K): CA 55.931 55.931 55.303 0.628 RESID 13 (K): CB 31.753 31.753 32.904 -1.151 RESID 13 (K): H 7.863 7.863 8.268 -0.405 RESID 14 (K): N 115.342 115.342 117.836 -2.494 RESID 14 (K): HA 4.108 4.108 3.927 0.181 RESID 14 (K): CA 58.054 58.054 56.874 1.180 RESID 14 (K): CB 29.048 29.048 29.641 -0.593 RESID 14 (K): H 8.153 8.153 7.881 0.272 RESID 15 (I): N 118.356 118.356 123.173 -4.817 RESID 15 (I): HA 4.697 4.697 4.222 0.475 RESID 15 (I): CA 60.680 60.680 61.165 -0.485 RESID 15 (I): CB 41.559 41.559 38.863 2.696 RESID 15 (I): H 7.656 7.656 7.641 0.015 RESID 16 (S): N 125.139 125.139 123.612 1.527 RESID 16 (S): HA 4.634 4.634 4.467 0.167 RESID 16 (S): CA 57.781 57.781 58.502 -0.721 RESID 16 (S): H 9.563 9.563 9.551 0.012 RESID 17 (Q): N 120.188 120.188 123.536 -3.348 RESID 17 (Q): HA 3.942 3.942 3.917 0.025 RESID 17 (Q): CA 62.662 62.662 60.241 2.421 RESID 17 (Q): CB 29.744 29.744 28.401 1.343 RESID 17 (Q): H 9.638 9.638 9.037 0.601 RESID 18 (S): N 113.031 113.031 115.186 -2.155 RESID 18 (S): H 9.094 9.094 8.624 0.470 RESID 19 (E): N 124.044 124.044 122.070 1.974 RESID 19 (E): HA 4.245 4.245 4.083 0.162 RESID 19 (E): CA 59.409 59.409 59.144 0.265 RESID 19 (E): CB 30.439 30.439 29.518 0.920 RESID 19 (E): H 8.444 8.444 8.100 0.344 RESID 20 (L): N 120.001 120.001 121.096 -1.095 RESID 20 (L): HA 4.162 4.162 4.016 0.146 RESID 20 (L): CA 58.450 58.450 57.830 0.620 RESID 20 (L): H 8.403 8.403 8.843 -0.440 RESID 21 (A): N 119.822 119.822 121.687 -1.865 RESID 21 (A): HA 3.659 3.659 3.838 -0.179 RESID 21 (A): CA 54.808 54.808 54.942 -0.134 RESID 21 (A): CB 17.756 17.756 18.349 -0.593 RESID 21 (A): H 8.695 8.695 8.879 -0.184 RESID 22 (A): N 117.186 117.186 120.190 -3.004 RESID 22 (A): HA 4.345 4.345 4.008 0.337 RESID 22 (A): CA 55.532 55.532 54.424 1.108 RESID 22 (A): CB 18.553 18.553 18.709 -0.156 RESID 22 (A): H 7.910 7.910 7.523 0.387 RESID 23 (L): N 118.505 118.505 118.857 -0.352 RESID 23 (L): HA 4.114 4.114 3.882 0.232 RESID 23 (L): CA 58.127 58.127 57.483 0.644 RESID 23 (L): H 7.609 7.609 8.011 -0.402 RESID 24 (L): N 114.492 114.492 115.819 -1.327 RESID 24 (L): HA 4.349 4.349 4.262 0.087 RESID 24 (L): CA 55.694 55.694 54.519 1.175 RESID 24 (L): H 7.513 7.513 8.319 -0.806 RESID 25 (E): N 114.844 114.844 118.194 -3.350 RESID 25 (E): HA 4.109 4.109 4.115 -0.006 RESID 25 (E): CA 58.233 58.233 57.946 0.287 RESID 25 (E): CB 27.893 27.893 29.370 -1.477 RESID 25 (E): H 8.108 8.108 7.513 0.595 RESID 26 (V): N 109.674 109.674 114.839 -5.165 RESID 26 (V): HA 4.833 4.833 4.412 0.421 RESID 26 (V): CA 58.343 58.343 59.445 -1.102 RESID 26 (V): H 8.075 8.075 7.140 0.935 RESID 27 (S): N 114.352 114.352 117.400 -3.048 RESID 27 (S): CB 63.110 63.110 63.665 -0.555 RESID 27 (S): H 8.735 8.735 8.346 0.389 RESID 28 (R): N 115.247 115.247 127.996 -12.749 RESID 28 (R): HA 3.822 3.822 4.059 -0.237 RESID 28 (R): CA 60.758 60.758 59.640 1.118 RESID 28 (R): CB 29.950 29.950 30.235 -0.285 RESID 28 (R): H 8.326 8.326 8.700 -0.374 RESID 29 (Q): N 117.283 117.283 117.710 -0.427 RESID 29 (Q): HA 4.262 4.262 4.136 0.127 RESID 29 (Q): CA 60.013 60.013 58.950 1.063 RESID 29 (Q): CB 28.468 28.468 28.241 0.227 RESID 29 (Q): H 8.929 8.929 8.621 0.307 RESID 30 (T): N 119.955 119.955 117.757 2.198 RESID 30 (T): HA 4.517 4.517 4.006 0.511 RESID 30 (T): CA 68.781 68.781 66.668 2.113 RESID 30 (T): CB 67.567 67.567 68.358 -0.791 RESID 30 (T): H 8.231 8.231 7.785 0.446 RESID 31 (I): N 118.777 118.777 120.858 -2.081 RESID 31 (I): HA 3.862 3.862 3.671 0.191 RESID 31 (I): CA 61.929 61.929 65.546 -3.617 RESID 31 (I): CB 35.977 35.977 37.631 -1.654 RESID 31 (I): H 7.222 7.222 7.420 -0.198 RESID 32 (N): N 118.007 118.007 118.434 -0.427 RESID 32 (N): HA 4.434 4.434 4.445 -0.011 RESID 32 (N): CA 58.052 58.052 56.754 1.298 RESID 32 (N): CB 40.081 40.081 38.668 1.413 RESID 32 (N): H 8.755 8.755 8.609 0.146 RESID 33 (G): N 124.878 124.878 108.350 16.528 RESID 33 (G): H 8.751 8.751 8.572 0.179 RESID 34 (I): N 122.256 122.256 118.400 3.856 RESID 34 (I): HA 4.375 4.375 3.829 0.546 RESID 34 (I): CA 65.454 65.454 64.670 0.784 RESID 34 (I): CB 39.186 39.186 37.611 1.575 RESID 34 (I): H 8.307 8.307 7.573 0.734 RESID 35 (E): N 120.621 120.621 121.264 -0.643 RESID 35 (E): HA 4.377 4.377 4.166 0.211 RESID 35 (E): CA 60.592 60.592 59.467 1.125 RESID 35 (E): CB 29.752 29.752 29.744 0.008 RESID 35 (E): H 8.709 8.709 8.446 0.263 RESID 36 (K): N 115.927 115.927 116.300 -0.373 RESID 36 (K): HA 4.666 4.666 4.114 0.552 RESID 36 (K): CA 56.284 56.284 57.761 -1.477 RESID 36 (K): CB 32.839 32.839 32.478 0.360 RESID 36 (K): H 8.188 8.188 8.589 -0.401 RESID 37 (N): N 114.474 114.474 115.579 -1.105 RESID 37 (N): HA 4.797 4.797 4.743 0.054 RESID 37 (N): CA 55.434 55.434 55.463 -0.029 RESID 37 (N): CB 37.804 37.804 39.253 -1.449 RESID 37 (N): H 8.301 8.301 7.534 0.767 RESID 38 (K): N 115.022 115.022 117.633 -2.611 RESID 38 (K): HA 4.527 4.527 4.326 0.201 RESID 38 (K): CA 56.614 56.614 57.981 -1.367 RESID 38 (K): CB 34.086 34.086 34.186 -0.100 RESID 38 (K): H 8.824 8.824 8.452 0.372 RESID 39 (Y): N 117.018 117.018 119.050 -2.032 RESID 39 (Y): HA 4.773 4.773 4.597 0.176 RESID 39 (Y): CA 56.377 56.377 57.612 -1.235 RESID 39 (Y): H 7.161 7.161 7.459 -0.298 RESID 40 (N): N 123.636 123.636 122.251 1.385 RESID 40 (N): CB 39.376 39.376 39.292 0.084 RESID 40 (N): H 8.967 8.967 8.077 0.890 RESID 41 (P): HA 3.953 3.953 4.591 -0.638 RESID 41 (P): CA 63.470 63.470 63.943 -0.473 RESID 41 (P): CB 32.461 32.461 32.108 0.353 RESID 42 (S): N 125.765 125.765 119.648 6.117 RESID 42 (S): HA 4.634 4.634 4.584 0.050 RESID 42 (S): CA 58.198 58.198 59.833 -1.635 RESID 42 (S): H 8.170 8.170 8.698 -0.528 RESID 43 (L): N 120.617 120.617 127.460 -6.843 RESID 43 (L): HA 4.077 4.077 4.000 0.077 RESID 43 (L): CA 59.245 59.245 58.719 0.526 RESID 43 (L): H 9.385 9.385 9.017 0.368 RESID 44 (Q): N 115.972 115.972 117.211 -1.239 RESID 44 (Q): HA 3.798 3.798 4.003 -0.205 RESID 44 (Q): CA 60.872 60.872 59.421 1.451 RESID 44 (Q): CB 29.150 29.150 27.999 1.151 RESID 44 (Q): H 9.015 9.015 8.615 0.400 RESID 45 (L): N 119.443 119.443 119.907 -0.464 RESID 45 (L): HA 3.723 3.723 4.079 -0.356 RESID 45 (L): CA 54.862 54.862 58.065 -3.203 RESID 45 (L): H 8.192 8.192 7.717 0.475 RESID 46 (A): N 120.485 120.485 122.562 -2.077 RESID 46 (A): HA 4.123 4.123 4.035 0.088 RESID 46 (A): CA 56.485 56.485 55.310 1.175 RESID 46 (A): CB 20.741 20.741 18.113 2.627 RESID 46 (A): H 8.594 8.594 8.895 -0.301 RESID 47 (L): N 116.554 116.554 119.009 -2.455 RESID 47 (L): HA 4.275 4.275 3.783 0.492 RESID 47 (L): CA 58.401 58.401 58.116 0.285 RESID 47 (L): H 8.824 8.824 8.916 -0.092 RESID 48 (K): N 121.029 121.029 119.766 1.263 RESID 48 (K): HA 3.744 3.744 3.833 -0.089 RESID 48 (K): CA 60.727 60.727 59.888 0.840 RESID 48 (K): H 8.131 8.131 8.325 -0.194 RESID 49 (I): N 120.454 120.454 120.361 0.093 RESID 49 (I): HA 3.737 3.737 3.992 -0.255 RESID 49 (I): CA 68.102 68.102 64.447 3.655 RESID 49 (I): H 8.885 8.885 8.519 0.366 RESID 50 (A): N 120.394 120.394 123.404 -3.010 RESID 50 (A): HA 4.176 4.176 4.162 0.014 RESID 50 (A): CA 56.296 56.296 54.817 1.479 RESID 50 (A): CB 18.932 18.932 18.108 0.824 RESID 50 (A): H 8.280 8.280 8.724 -0.444 RESID 51 (Y): N 117.083 117.083 119.895 -2.812 RESID 51 (Y): HA 4.434 4.434 3.996 0.438 RESID 51 (Y): CA 62.296 62.296 61.562 0.734 RESID 51 (Y): H 8.250 8.250 8.367 -0.117 RESID 52 (Y): N 118.569 118.569 115.609 2.960 RESID 52 (Y): HA 4.372 4.372 4.300 0.072 RESID 52 (Y): CA 63.752 63.752 60.579 3.173 RESID 52 (Y): H 9.154 9.154 7.733 1.421 RESID 53 (L): N 115.465 115.465 120.792 -5.327 RESID 53 (L): HA 4.645 4.645 4.415 0.230 RESID 53 (L): CA 55.136 55.136 54.004 1.132 RESID 53 (L): H 8.506 8.506 8.695 -0.189 RESID 54 (N): N 122.105 122.105 126.031 -3.926 RESID 54 (N): HA 4.513 4.513 4.630 -0.117 RESID 54 (N): CA 54.655 54.655 53.239 1.416 RESID 54 (N): CB 38.485 38.485 37.334 1.151 RESID 54 (N): H 8.162 8.162 8.816 -0.654 RESID 55 (T): N 114.942 114.942 121.412 -6.470 RESID 55 (T): HA 5.077 5.077 4.479 0.598 RESID 55 (T): CA 60.889 60.889 60.966 -0.077 RESID 55 (T): CB 75.500 75.500 71.256 4.244 RESID 55 (T): H 8.340 8.340 7.742 0.598 RESID 56 (P): HA 4.642 4.642 4.519 0.123 RESID 56 (P): CA 63.276 63.276 62.617 0.659 RESID 56 (P): CB 32.235 32.235 32.551 -0.316 RESID 57 (L): HA 4.234 4.234 3.905 0.329 RESID 57 (L): CA 60.622 60.622 57.624 2.998 RESID 58 (E): N 123.079 123.079 118.979 4.100 RESID 58 (E): HA 4.825 4.825 4.173 0.652 RESID 58 (E): CA 59.809 59.809 59.044 0.764 RESID 58 (E): H 9.450 9.450 8.518 0.932 RESID 59 (D): N 117.677 117.677 119.431 -1.754 RESID 59 (D): HA 4.653 4.653 4.510 0.143 RESID 59 (D): CA 56.625 56.625 55.956 0.669 RESID 59 (D): CB 40.891 40.891 40.764 0.126 RESID 59 (D): H 8.098 8.098 8.021 0.077 RESID 60 (I): N 119.506 119.506 118.489 1.017 RESID 60 (I): H 8.301 8.301 7.502 0.799 RESID 61 (F): N 115.913 115.913 118.023 -2.110 RESID 61 (F): H 8.611 8.611 8.336 0.275 RESID 62 (Q): N 116.558 116.558 118.260 -1.702 RESID 62 (Q): H 8.871 8.871 7.986 0.885 RESID 63 (W): N 125.624 125.624 121.955 3.669 RESID 63 (W): H 9.578 9.578 7.202 2.376 RESID 64 (Q): N 127.215 127.215 118.491 8.724 RESID 64 (Q): CB 31.573 31.573 32.148 -0.575 RESID 64 (Q): H 8.086 8.086 8.439 -0.353 RESID 65 (P): HA 4.773 4.773 4.260 0.513 RESID 65 (P): CA 62.800 62.800 64.863 -2.063 N HA C CA CB H RESID 3 (I): ----- 0.682 ----- 0.000 3.985 ----- RESID 4 (N): -3.811 ----- ----- ----- 1.632 0.845 RESID 6 (L): 0.089 -0.245 ----- 1.828 ----- -0.044 RESID 7 (K): -2.448 -0.033 ----- 1.919 0.365 0.810 RESID 8 (L): -2.929 0.165 ----- 0.489 0.760 -1.366 RESID 9 (I): -1.268 0.388 ----- -2.146 0.183 -0.047 RESID 10 (R): 0.250 0.033 ----- 1.381 -0.582 0.455 RESID 11 (E): -3.710 0.237 ----- 0.832 0.419 0.413 RESID 12 (K): 1.833 0.228 ----- 1.081 0.372 -0.141 RESID 13 (K): 0.818 0.037 ----- 0.628 -1.151 -0.405 RESID 14 (K): -2.494 0.181 ----- 1.180 -0.593 0.272 RESID 15 (I): -4.817 0.475 ----- -0.485 2.696 0.015 RESID 16 (S): 1.527 0.167 ----- -0.721 ----- 0.012 RESID 17 (Q): -3.348 0.025 ----- 2.421 1.343 0.601 RESID 18 (S): -2.155 ----- ----- ----- ----- 0.470 RESID 19 (E): 1.974 0.162 ----- 0.265 0.920 0.344 RESID 20 (L): -1.095 0.146 ----- 0.620 ----- -0.440 RESID 21 (A): -1.865 -0.179 ----- -0.134 -0.593 -0.184 RESID 22 (A): -3.004 0.337 ----- 1.108 -0.156 0.387 RESID 23 (L): -0.352 0.232 ----- 0.644 ----- -0.402 RESID 24 (L): -1.327 0.087 ----- 1.175 ----- -0.806 RESID 25 (E): -3.350 -0.006 ----- 0.287 -1.477 0.595 RESID 26 (V): -5.165 0.421 ----- -1.102 ----- 0.935 RESID 27 (S): -3.048 ----- ----- ----- -0.555 0.389 RESID 28 (R): -12.749 -0.237 ----- 1.118 -0.285 -0.374 RESID 29 (Q): -0.427 0.127 ----- 1.063 0.227 0.307 RESID 30 (T): 2.198 0.511 ----- 2.113 -0.791 0.446 RESID 31 (I): -2.081 0.191 ----- -3.617 -1.654 -0.198 RESID 32 (N): -0.427 -0.011 ----- 1.298 1.413 0.146 RESID 33 (G): 16.528 ----- ----- ----- ----- 0.179 RESID 34 (I): 3.856 0.546 ----- 0.784 1.575 0.734 RESID 35 (E): -0.643 0.211 ----- 1.125 0.008 0.263 RESID 36 (K): -0.373 0.552 ----- -1.477 0.360 -0.401 RESID 37 (N): -1.105 0.054 ----- -0.029 -1.449 0.767 RESID 38 (K): -2.611 0.201 ----- -1.367 -0.100 0.372 RESID 39 (Y): -2.032 0.176 ----- -1.235 ----- -0.298 RESID 40 (N): 1.385 ----- ----- ----- 0.084 0.890 RESID 41 (P): ----- -0.638 ----- -0.473 0.353 ----- RESID 42 (S): 6.117 0.050 ----- -1.635 ----- -0.528 RESID 43 (L): -6.843 0.077 ----- 0.526 ----- 0.368 RESID 44 (Q): -1.239 -0.205 ----- 1.451 1.151 0.400 RESID 45 (L): -0.464 -0.356 ----- -3.203 ----- 0.475 RESID 46 (A): -2.077 0.088 ----- 1.175 2.627 -0.301 RESID 47 (L): -2.455 0.492 ----- 0.285 ----- -0.092 RESID 48 (K): 1.263 -0.089 ----- 0.840 ----- -0.194 RESID 49 (I): 0.093 -0.255 ----- 3.655 ----- 0.366 RESID 50 (A): -3.010 0.014 ----- 1.479 0.824 -0.444 RESID 51 (Y): -2.812 0.438 ----- 0.734 ----- -0.117 RESID 52 (Y): 2.960 0.072 ----- 3.173 ----- 1.421 RESID 53 (L): -5.327 0.230 ----- 1.132 ----- -0.189 RESID 54 (N): -3.926 -0.117 ----- 1.416 1.151 -0.654 RESID 55 (T): -6.470 0.598 ----- -0.077 4.244 0.598 RESID 56 (P): ----- 0.123 ----- 0.659 -0.316 ----- RESID 57 (L): ----- 0.329 ----- 2.998 ----- ----- RESID 58 (E): 4.100 0.652 ----- 0.764 ----- 0.932 RESID 59 (D): -1.754 0.143 ----- 0.669 0.126 0.077 RESID 60 (I): 1.017 ----- ----- ----- ----- 0.799 RESID 61 (F): -2.110 ----- ----- ----- ----- 0.275 RESID 62 (Q): -1.702 ----- ----- ----- ----- 0.885 RESID 63 (W): 3.669 ----- ----- ----- ----- 2.376 RESID 64 (Q): 8.724 ----- ----- ----- -0.575 -0.353 RESID 65 (P): ----- 0.513 ----- -2.063 ----- ----- DATA CS_STAT_INFO N RMS: 4.110 ppm Count: 58 Average Difference: 0.802 +/- 4.067 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 52 Average Difference: -0.154 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.518 ppm Count: 52 Average Difference: -0.472 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 38 Average Difference: -0.411 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 58 Average Difference: -0.221 +/- 0.604 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 118.726 4.297 RESID 2 (I): CB 39.932 39.932 37.773 2.159 RESID 2 (I): H 9.262 9.262 8.082 1.180 RESID 3 (I): HA 4.562 4.562 3.758 0.804 RESID 3 (I): CA 60.783 60.783 63.326 -2.543 RESID 3 (I): CB 39.555 39.555 38.008 1.547 RESID 4 (N): N 124.021 124.021 118.528 5.493 RESID 4 (N): CB 40.713 40.713 36.796 3.917 RESID 4 (N): H 9.186 9.186 8.397 0.789 RESID 6 (L): N 120.649 120.649 119.853 0.796 RESID 6 (L): HA 3.847 3.847 3.903 -0.056 RESID 6 (L): CA 60.599 60.599 57.774 2.825 RESID 6 (L): H 8.665 8.665 7.997 0.668 RESID 7 (K): N 118.177 118.177 119.130 -0.953 RESID 7 (K): HA 3.995 3.995 4.015 -0.020 RESID 7 (K): CA 61.306 61.306 59.347 1.959 RESID 7 (K): CB 32.434 32.434 31.937 0.497 RESID 7 (K): H 9.035 9.035 8.335 0.700 RESID 8 (L): N 116.322 116.322 120.733 -4.411 RESID 8 (L): HA 4.253 4.253 4.075 0.178 RESID 8 (L): CA 58.290 58.290 57.407 0.883 RESID 8 (L): CB 42.759 42.759 41.887 0.872 RESID 8 (L): H 7.806 7.806 7.247 0.559 RESID 9 (I): N 119.138 119.138 120.442 -1.304 RESID 9 (I): HA 3.977 3.977 3.707 0.270 RESID 9 (I): CA 63.858 63.858 64.144 -0.286 RESID 9 (I): CB 37.684 37.684 36.431 1.253 RESID 9 (I): H 8.302 8.302 8.853 -0.551 RESID 10 (R): N 120.186 120.186 118.852 1.334 RESID 10 (R): HA 3.953 3.953 3.905 0.048 RESID 10 (R): CA 61.668 61.668 59.863 1.805 RESID 10 (R): CB 29.394 29.394 29.375 0.019 RESID 10 (R): H 9.354 9.354 7.683 1.671 RESID 11 (E): N 115.814 115.814 119.440 -3.626 RESID 11 (E): HA 4.264 4.264 4.104 0.160 RESID 11 (E): CA 60.286 60.286 59.079 1.207 RESID 11 (E): CB 29.814 29.814 29.350 0.464 RESID 11 (E): H 8.795 8.795 7.707 1.088 RESID 12 (K): N 122.969 122.969 120.249 2.720 RESID 12 (K): HA 4.286 4.286 4.057 0.229 RESID 12 (K): CA 60.217 60.217 58.985 1.232 RESID 12 (K): CB 32.898 32.898 32.605 0.293 RESID 12 (K): H 8.338 8.338 8.519 -0.181 RESID 13 (K): N 116.324 116.324 115.250 1.074 RESID 13 (K): HA 4.375 4.375 4.288 0.087 RESID 13 (K): CA 55.931 55.931 55.566 0.365 RESID 13 (K): CB 31.753 31.753 32.547 -0.794 RESID 13 (K): H 7.863 7.863 8.437 -0.574 RESID 14 (K): N 115.342 115.342 118.979 -3.637 RESID 14 (K): HA 4.108 4.108 3.880 0.228 RESID 14 (K): CA 58.054 58.054 56.739 1.315 RESID 14 (K): CB 29.048 29.048 30.361 -1.313 RESID 14 (K): H 8.153 8.153 7.507 0.646 RESID 15 (I): N 118.356 118.356 123.684 -5.328 RESID 15 (I): HA 4.697 4.697 4.039 0.658 RESID 15 (I): CA 60.680 60.680 61.263 -0.583 RESID 15 (I): CB 41.559 41.559 38.342 3.217 RESID 15 (I): H 7.656 7.656 7.714 -0.058 RESID 16 (S): N 125.139 125.139 122.854 2.285 RESID 16 (S): HA 4.634 4.634 4.661 -0.027 RESID 16 (S): CA 57.781 57.781 56.982 0.799 RESID 16 (S): H 9.563 9.563 8.586 0.977 RESID 17 (Q): N 120.188 120.188 121.485 -1.297 RESID 17 (Q): HA 3.942 3.942 3.914 0.028 RESID 17 (Q): CA 62.662 62.662 59.589 3.073 RESID 17 (Q): CB 29.744 29.744 27.920 1.824 RESID 17 (Q): H 9.638 9.638 8.894 0.744 RESID 18 (S): N 113.031 113.031 116.494 -3.463 RESID 18 (S): H 9.094 9.094 8.551 0.543 RESID 19 (E): N 124.044 124.044 122.042 2.002 RESID 19 (E): HA 4.245 4.245 4.100 0.145 RESID 19 (E): CA 59.409 59.409 59.392 0.018 RESID 19 (E): CB 30.439 30.439 29.214 1.225 RESID 19 (E): H 8.444 8.444 8.328 0.116 RESID 20 (L): N 120.001 120.001 121.055 -1.054 RESID 20 (L): HA 4.162 4.162 3.997 0.165 RESID 20 (L): CA 58.450 58.450 57.844 0.606 RESID 20 (L): H 8.403 8.403 8.591 -0.188 RESID 21 (A): N 119.822 119.822 121.321 -1.499 RESID 21 (A): HA 3.659 3.659 3.874 -0.215 RESID 21 (A): CA 54.808 54.808 54.979 -0.171 RESID 21 (A): CB 17.756 17.756 18.242 -0.486 RESID 21 (A): H 8.695 8.695 8.777 -0.082 RESID 22 (A): N 117.186 117.186 120.484 -3.298 RESID 22 (A): HA 4.345 4.345 4.002 0.343 RESID 22 (A): CA 55.532 55.532 54.531 1.001 RESID 22 (A): CB 18.553 18.553 18.330 0.223 RESID 22 (A): H 7.910 7.910 7.893 0.017 RESID 23 (L): N 118.505 118.505 118.392 0.113 RESID 23 (L): HA 4.114 4.114 3.630 0.484 RESID 23 (L): CA 58.127 58.127 57.094 1.032 RESID 23 (L): H 7.609 7.609 7.989 -0.380 RESID 24 (L): N 114.492 114.492 115.473 -0.981 RESID 24 (L): HA 4.349 4.349 4.281 0.068 RESID 24 (L): CA 55.694 55.694 54.060 1.634 RESID 24 (L): H 7.513 7.513 8.161 -0.648 RESID 25 (E): N 114.844 114.844 117.403 -2.559 RESID 25 (E): HA 4.109 4.109 4.028 0.081 RESID 25 (E): CA 58.233 58.233 58.118 0.115 RESID 25 (E): CB 27.893 27.893 29.657 -1.764 RESID 25 (E): H 8.108 8.108 7.432 0.676 RESID 26 (V): N 109.674 109.674 113.986 -4.312 RESID 26 (V): HA 4.833 4.833 4.352 0.481 RESID 26 (V): CA 58.343 58.343 60.074 -1.731 RESID 26 (V): H 8.075 8.075 7.404 0.671 RESID 27 (S): N 114.352 114.352 120.510 -6.158 RESID 27 (S): CB 63.110 63.110 63.306 -0.196 RESID 27 (S): H 8.735 8.735 8.686 0.049 RESID 28 (R): N 115.247 115.247 127.747 -12.500 RESID 28 (R): HA 3.822 3.822 3.961 -0.139 RESID 28 (R): CA 60.758 60.758 59.197 1.561 RESID 28 (R): CB 29.950 29.950 29.214 0.736 RESID 28 (R): H 8.326 8.326 8.922 -0.596 RESID 29 (Q): N 117.283 117.283 117.842 -0.559 RESID 29 (Q): HA 4.262 4.262 4.109 0.153 RESID 29 (Q): CA 60.013 60.013 59.605 0.408 RESID 29 (Q): CB 28.468 28.468 27.458 1.010 RESID 29 (Q): H 8.929 8.929 8.853 0.076 RESID 30 (T): N 119.955 119.955 114.546 5.409 RESID 30 (T): HA 4.517 4.517 3.963 0.554 RESID 30 (T): CA 68.781 68.781 65.585 3.196 RESID 30 (T): CB 67.567 67.567 68.155 -0.588 RESID 30 (T): H 8.231 8.231 7.596 0.635 RESID 31 (I): N 118.777 118.777 122.498 -3.721 RESID 31 (I): HA 3.862 3.862 3.694 0.168 RESID 31 (I): CA 61.929 61.929 64.812 -2.883 RESID 31 (I): CB 35.977 35.977 37.706 -1.729 RESID 31 (I): H 7.222 7.222 7.684 -0.462 RESID 32 (N): N 118.007 118.007 118.523 -0.516 RESID 32 (N): HA 4.434 4.434 4.449 -0.015 RESID 32 (N): CA 58.052 58.052 56.395 1.657 RESID 32 (N): CB 40.081 40.081 38.427 1.654 RESID 32 (N): H 8.755 8.755 8.909 -0.154 RESID 33 (G): N 124.878 124.878 107.200 17.678 RESID 33 (G): H 8.751 8.751 8.414 0.337 RESID 34 (I): N 122.256 122.256 118.602 3.654 RESID 34 (I): HA 4.375 4.375 3.795 0.580 RESID 34 (I): CA 65.454 65.454 63.914 1.540 RESID 34 (I): CB 39.186 39.186 37.728 1.458 RESID 34 (I): H 8.307 8.307 7.186 1.121 RESID 35 (E): N 120.621 120.621 121.718 -1.097 RESID 35 (E): HA 4.377 4.377 4.070 0.307 RESID 35 (E): CA 60.592 60.592 59.968 0.624 RESID 35 (E): CB 29.752 29.752 29.720 0.032 RESID 35 (E): H 8.709 8.709 8.534 0.175 RESID 36 (K): N 115.927 115.927 117.267 -1.340 RESID 36 (K): HA 4.666 4.666 4.450 0.216 RESID 36 (K): CA 56.284 56.284 58.263 -1.979 RESID 36 (K): CB 32.839 32.839 32.102 0.737 RESID 36 (K): H 8.188 8.188 7.676 0.512 RESID 37 (N): N 114.474 114.474 116.223 -1.749 RESID 37 (N): HA 4.797 4.797 4.484 0.313 RESID 37 (N): CA 55.434 55.434 55.487 -0.053 RESID 37 (N): CB 37.804 37.804 38.803 -0.999 RESID 37 (N): H 8.301 8.301 8.180 0.121 RESID 38 (K): N 115.022 115.022 116.705 -1.683 RESID 38 (K): HA 4.527 4.527 4.117 0.410 RESID 38 (K): CA 56.614 56.614 57.375 -0.761 RESID 38 (K): CB 34.086 34.086 33.676 0.410 RESID 38 (K): H 8.824 8.824 7.508 1.316 RESID 39 (Y): N 117.018 117.018 117.690 -0.672 RESID 39 (Y): HA 4.773 4.773 4.829 -0.056 RESID 39 (Y): CA 56.377 56.377 55.789 0.587 RESID 39 (Y): H 7.161 7.161 8.293 -1.132 RESID 40 (N): N 123.636 123.636 117.950 5.686 RESID 40 (N): CB 39.376 39.376 38.001 1.375 RESID 40 (N): H 8.967 8.967 8.498 0.469 RESID 41 (P): HA 3.953 3.953 4.598 -0.645 RESID 41 (P): CA 63.470 63.470 63.730 -0.260 RESID 41 (P): CB 32.461 32.461 31.819 0.642 RESID 42 (S): N 125.765 125.765 119.176 6.589 RESID 42 (S): HA 4.634 4.634 4.337 0.297 RESID 42 (S): CA 58.198 58.198 59.013 -0.815 RESID 42 (S): H 8.170 8.170 9.464 -1.294 RESID 43 (L): N 120.617 120.617 126.758 -6.141 RESID 43 (L): HA 4.077 4.077 3.782 0.295 RESID 43 (L): CA 59.245 59.245 59.000 0.245 RESID 43 (L): H 9.385 9.385 8.759 0.626 RESID 44 (Q): N 115.972 115.972 118.577 -2.605 RESID 44 (Q): HA 3.798 3.798 4.069 -0.271 RESID 44 (Q): CA 60.872 60.872 59.249 1.623 RESID 44 (Q): CB 29.150 29.150 27.704 1.446 RESID 44 (Q): H 9.015 9.015 8.336 0.679 RESID 45 (L): N 119.443 119.443 120.369 -0.926 RESID 45 (L): HA 3.723 3.723 4.073 -0.350 RESID 45 (L): CA 54.862 54.862 57.618 -2.756 RESID 45 (L): H 8.192 8.192 7.716 0.476 RESID 46 (A): N 120.485 120.485 122.157 -1.672 RESID 46 (A): HA 4.123 4.123 3.964 0.159 RESID 46 (A): CA 56.485 56.485 55.207 1.278 RESID 46 (A): CB 20.741 20.741 17.875 2.866 RESID 46 (A): H 8.594 8.594 8.758 -0.164 RESID 47 (L): N 116.554 116.554 120.180 -3.626 RESID 47 (L): HA 4.275 4.275 3.927 0.348 RESID 47 (L): CA 58.401 58.401 58.164 0.237 RESID 47 (L): H 8.824 8.824 8.600 0.224 RESID 48 (K): N 121.029 121.029 119.914 1.115 RESID 48 (K): HA 3.744 3.744 4.068 -0.324 RESID 48 (K): CA 60.727 60.727 60.055 0.672 RESID 48 (K): H 8.131 8.131 8.172 -0.041 RESID 49 (I): N 120.454 120.454 120.461 -0.007 RESID 49 (I): HA 3.737 3.737 4.000 -0.263 RESID 49 (I): CA 68.102 68.102 63.857 4.245 RESID 49 (I): H 8.885 8.885 8.777 0.108 RESID 50 (A): N 120.394 120.394 124.166 -3.772 RESID 50 (A): HA 4.176 4.176 4.174 0.002 RESID 50 (A): CA 56.296 56.296 54.953 1.343 RESID 50 (A): CB 18.932 18.932 18.187 0.745 RESID 50 (A): H 8.280 8.280 8.832 -0.552 RESID 51 (Y): N 117.083 117.083 118.248 -1.165 RESID 51 (Y): HA 4.434 4.434 4.017 0.417 RESID 51 (Y): CA 62.296 62.296 62.391 -0.094 RESID 51 (Y): H 8.250 8.250 8.238 0.012 RESID 52 (Y): N 118.569 118.569 116.076 2.493 RESID 52 (Y): HA 4.372 4.372 4.358 0.014 RESID 52 (Y): CA 63.752 63.752 61.402 2.350 RESID 52 (Y): H 9.154 9.154 7.797 1.357 RESID 53 (L): N 115.465 115.465 120.038 -4.573 RESID 53 (L): HA 4.645 4.645 4.421 0.224 RESID 53 (L): CA 55.136 55.136 53.708 1.428 RESID 53 (L): H 8.506 8.506 9.007 -0.501 RESID 54 (N): N 122.105 122.105 125.571 -3.466 RESID 54 (N): HA 4.513 4.513 4.457 0.056 RESID 54 (N): CA 54.655 54.655 54.138 0.517 RESID 54 (N): CB 38.485 38.485 37.543 0.942 RESID 54 (N): H 8.162 8.162 9.017 -0.855 RESID 55 (T): N 114.942 114.942 119.144 -4.202 RESID 55 (T): HA 5.077 5.077 4.459 0.618 RESID 55 (T): CA 60.889 60.889 60.022 0.867 RESID 55 (T): CB 75.500 75.500 70.168 5.332 RESID 55 (T): H 8.340 8.340 7.878 0.462 RESID 56 (P): HA 4.642 4.642 4.406 0.236 RESID 56 (P): CA 63.276 63.276 62.529 0.747 RESID 56 (P): CB 32.235 32.235 32.611 -0.376 RESID 57 (L): HA 4.234 4.234 3.820 0.414 RESID 57 (L): CA 60.622 60.622 58.466 2.156 RESID 58 (E): N 123.079 123.079 119.146 3.933 RESID 58 (E): HA 4.825 4.825 4.158 0.667 RESID 58 (E): CA 59.809 59.809 59.055 0.754 RESID 58 (E): H 9.450 9.450 8.501 0.949 RESID 59 (D): N 117.677 117.677 118.113 -0.436 RESID 59 (D): HA 4.653 4.653 4.610 0.043 RESID 59 (D): CA 56.625 56.625 56.790 -0.165 RESID 59 (D): CB 40.891 40.891 40.739 0.152 RESID 59 (D): H 8.098 8.098 7.976 0.122 RESID 60 (I): N 119.506 119.506 120.103 -0.597 RESID 60 (I): H 8.301 8.301 8.035 0.266 RESID 61 (F): N 115.913 115.913 122.141 -6.228 RESID 61 (F): H 8.611 8.611 8.021 0.590 RESID 62 (Q): N 116.558 116.558 123.231 -6.673 RESID 62 (Q): H 8.871 8.871 8.491 0.380 RESID 63 (W): N 125.624 125.624 128.578 -2.954 RESID 63 (W): H 9.578 9.578 8.589 0.989 RESID 64 (Q): N 127.215 127.215 119.538 7.677 RESID 64 (Q): CB 31.573 31.573 28.460 3.113 RESID 64 (Q): H 8.086 8.086 8.770 -0.684 RESID 65 (P): HA 4.773 4.773 4.555 0.218 RESID 65 (P): CA 62.800 62.800 63.186 -0.386 N HA C CA CB H RESID 3 (I): ----- 0.804 ----- -2.543 1.547 ----- RESID 4 (N): 5.493 ----- ----- ----- 3.917 0.789 RESID 6 (L): 0.796 -0.056 ----- 2.825 ----- 0.668 RESID 7 (K): -0.953 -0.020 ----- 1.959 0.497 0.700 RESID 8 (L): -4.411 0.178 ----- 0.883 0.872 0.559 RESID 9 (I): -1.304 0.270 ----- -0.286 1.253 -0.551 RESID 10 (R): 1.334 0.048 ----- 1.805 0.019 1.671 RESID 11 (E): -3.626 0.160 ----- 1.207 0.464 1.088 RESID 12 (K): 2.720 0.229 ----- 1.232 0.293 -0.181 RESID 13 (K): 1.074 0.087 ----- 0.365 -0.794 -0.574 RESID 14 (K): -3.637 0.228 ----- 1.315 -1.313 0.646 RESID 15 (I): -5.328 0.658 ----- -0.583 3.217 -0.058 RESID 16 (S): 2.285 -0.027 ----- 0.799 ----- 0.977 RESID 17 (Q): -1.297 0.028 ----- 3.073 1.824 0.744 RESID 18 (S): -3.463 ----- ----- ----- ----- 0.543 RESID 19 (E): 2.002 0.145 ----- 0.018 1.225 0.116 RESID 20 (L): -1.054 0.165 ----- 0.606 ----- -0.188 RESID 21 (A): -1.499 -0.215 ----- -0.171 -0.486 -0.082 RESID 22 (A): -3.298 0.343 ----- 1.001 0.223 0.017 RESID 23 (L): 0.113 0.484 ----- 1.032 ----- -0.380 RESID 24 (L): -0.981 0.068 ----- 1.634 ----- -0.648 RESID 25 (E): -2.559 0.081 ----- 0.115 -1.764 0.676 RESID 26 (V): -4.312 0.481 ----- -1.731 ----- 0.671 RESID 27 (S): -6.158 ----- ----- ----- -0.196 0.049 RESID 28 (R): -12.500 -0.139 ----- 1.561 0.736 -0.596 RESID 29 (Q): -0.559 0.153 ----- 0.408 1.010 0.076 RESID 30 (T): 5.409 0.554 ----- 3.196 -0.588 0.635 RESID 31 (I): -3.721 0.168 ----- -2.883 -1.729 -0.462 RESID 32 (N): -0.516 -0.015 ----- 1.657 1.654 -0.154 RESID 33 (G): 17.678 ----- ----- ----- ----- 0.337 RESID 34 (I): 3.654 0.580 ----- 1.540 1.458 1.121 RESID 35 (E): -1.097 0.307 ----- 0.624 0.032 0.175 RESID 36 (K): -1.340 0.216 ----- -1.979 0.737 0.512 RESID 37 (N): -1.749 0.313 ----- -0.053 -0.999 0.121 RESID 38 (K): -1.683 0.410 ----- -0.761 0.410 1.316 RESID 39 (Y): -0.672 -0.056 ----- 0.587 ----- -1.132 RESID 40 (N): 5.686 ----- ----- ----- 1.375 0.469 RESID 41 (P): ----- -0.645 ----- -0.260 0.642 ----- RESID 42 (S): 6.589 0.297 ----- -0.815 ----- -1.294 RESID 43 (L): -6.141 0.295 ----- 0.245 ----- 0.626 RESID 44 (Q): -2.605 -0.271 ----- 1.623 1.446 0.679 RESID 45 (L): -0.926 -0.350 ----- -2.756 ----- 0.476 RESID 46 (A): -1.672 0.159 ----- 1.278 2.866 -0.164 RESID 47 (L): -3.626 0.348 ----- 0.237 ----- 0.224 RESID 48 (K): 1.115 -0.324 ----- 0.672 ----- -0.041 RESID 49 (I): -0.007 -0.263 ----- 4.245 ----- 0.108 RESID 50 (A): -3.772 0.002 ----- 1.343 0.745 -0.552 RESID 51 (Y): -1.165 0.417 ----- -0.094 ----- 0.012 RESID 52 (Y): 2.493 0.014 ----- 2.350 ----- 1.357 RESID 53 (L): -4.573 0.224 ----- 1.428 ----- -0.501 RESID 54 (N): -3.466 0.056 ----- 0.517 0.942 -0.855 RESID 55 (T): -4.202 0.618 ----- 0.867 5.332 0.462 RESID 56 (P): ----- 0.236 ----- 0.747 -0.376 ----- RESID 57 (L): ----- 0.414 ----- 2.156 ----- ----- RESID 58 (E): 3.933 0.667 ----- 0.754 ----- 0.949 RESID 59 (D): -0.436 0.043 ----- -0.165 0.152 0.122 RESID 60 (I): -0.597 ----- ----- ----- ----- 0.266 RESID 61 (F): -6.228 ----- ----- ----- ----- 0.590 RESID 62 (Q): -6.673 ----- ----- ----- ----- 0.380 RESID 63 (W): -2.954 ----- ----- ----- ----- 0.989 RESID 64 (Q): 7.677 ----- ----- ----- 3.113 -0.684 RESID 65 (P): ----- 0.218 ----- -0.386 ----- ----- DATA CS_STAT_INFO N RMS: 4.454 ppm Count: 58 Average Difference: 0.731 +/- 4.432 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 52 Average Difference: -0.169 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.549 ppm Count: 52 Average Difference: -0.624 +/- 1.432 ppm DATA CS_STAT_INFO CB RMS: 1.702 ppm Count: 38 Average Difference: -0.840 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 58 Average Difference: -0.241 +/- 0.639 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 118.489 4.534 RESID 2 (I): CB 39.932 39.932 38.015 1.917 RESID 2 (I): H 9.262 9.262 8.423 0.839 RESID 3 (I): HA 4.562 4.562 3.797 0.765 RESID 3 (I): CA 60.783 60.783 63.529 -2.746 RESID 3 (I): CB 39.555 39.555 38.088 1.467 RESID 4 (N): N 124.021 124.021 118.771 5.250 RESID 4 (N): CB 40.713 40.713 37.633 3.079 RESID 4 (N): H 9.186 9.186 8.718 0.468 RESID 6 (L): N 120.649 120.649 121.350 -0.701 RESID 6 (L): HA 3.847 3.847 3.925 -0.078 RESID 6 (L): CA 60.599 60.599 59.089 1.510 RESID 6 (L): H 8.665 8.665 8.965 -0.300 RESID 7 (K): N 118.177 118.177 119.342 -1.165 RESID 7 (K): HA 3.995 3.995 3.974 0.021 RESID 7 (K): CA 61.306 61.306 59.392 1.914 RESID 7 (K): CB 32.434 32.434 31.301 1.133 RESID 7 (K): H 9.035 9.035 8.100 0.935 RESID 8 (L): N 116.322 116.322 119.917 -3.595 RESID 8 (L): HA 4.253 4.253 4.076 0.177 RESID 8 (L): CA 58.290 58.290 57.367 0.923 RESID 8 (L): CB 42.759 42.759 41.693 1.066 RESID 8 (L): H 7.806 7.806 7.196 0.610 RESID 9 (I): N 119.138 119.138 119.875 -0.737 RESID 9 (I): HA 3.977 3.977 3.738 0.239 RESID 9 (I): CA 63.858 63.858 63.648 0.210 RESID 9 (I): CB 37.684 37.684 36.549 1.135 RESID 9 (I): H 8.302 8.302 8.504 -0.202 RESID 10 (R): N 120.186 120.186 120.851 -0.665 RESID 10 (R): HA 3.953 3.953 3.827 0.126 RESID 10 (R): CA 61.668 61.668 60.233 1.435 RESID 10 (R): CB 29.394 29.394 30.077 -0.683 RESID 10 (R): H 9.354 9.354 8.893 0.461 RESID 11 (E): N 115.814 115.814 117.805 -1.991 RESID 11 (E): HA 4.264 4.264 4.169 0.095 RESID 11 (E): CA 60.286 60.286 58.755 1.531 RESID 11 (E): CB 29.814 29.814 29.078 0.736 RESID 11 (E): H 8.795 8.795 7.642 1.153 RESID 12 (K): N 122.969 122.969 119.831 3.138 RESID 12 (K): HA 4.286 4.286 4.123 0.163 RESID 12 (K): CA 60.217 60.217 58.794 1.423 RESID 12 (K): CB 32.898 32.898 32.649 0.249 RESID 12 (K): H 8.338 8.338 7.495 0.843 RESID 13 (K): N 116.324 116.324 116.242 0.082 RESID 13 (K): HA 4.375 4.375 4.257 0.118 RESID 13 (K): CA 55.931 55.931 55.822 0.109 RESID 13 (K): CB 31.753 31.753 32.527 -0.774 RESID 13 (K): H 7.863 7.863 8.279 -0.416 RESID 14 (K): N 115.342 115.342 116.774 -1.432 RESID 14 (K): HA 4.108 4.108 3.919 0.189 RESID 14 (K): CA 58.054 58.054 56.837 1.217 RESID 14 (K): CB 29.048 29.048 29.380 -0.332 RESID 14 (K): H 8.153 8.153 7.784 0.369 RESID 15 (I): N 118.356 118.356 120.089 -1.733 RESID 15 (I): HA 4.697 4.697 4.013 0.684 RESID 15 (I): CA 60.680 60.680 61.506 -0.826 RESID 15 (I): CB 41.559 41.559 38.222 3.337 RESID 15 (I): H 7.656 7.656 7.786 -0.130 RESID 16 (S): N 125.139 125.139 123.155 1.984 RESID 16 (S): HA 4.634 4.634 4.605 0.029 RESID 16 (S): CA 57.781 57.781 57.313 0.468 RESID 16 (S): H 9.563 9.563 8.422 1.141 RESID 17 (Q): N 120.188 120.188 122.852 -2.664 RESID 17 (Q): HA 3.942 3.942 3.941 0.001 RESID 17 (Q): CA 62.662 62.662 59.940 2.722 RESID 17 (Q): CB 29.744 29.744 28.337 1.407 RESID 17 (Q): H 9.638 9.638 9.010 0.628 RESID 18 (S): N 113.031 113.031 114.268 -1.237 RESID 18 (S): H 9.094 9.094 8.562 0.532 RESID 19 (E): N 124.044 124.044 122.357 1.687 RESID 19 (E): HA 4.245 4.245 4.150 0.095 RESID 19 (E): CA 59.409 59.409 58.805 0.604 RESID 19 (E): CB 30.439 30.439 29.153 1.286 RESID 19 (E): H 8.444 8.444 7.270 1.174 RESID 20 (L): N 120.001 120.001 121.206 -1.205 RESID 20 (L): HA 4.162 4.162 4.042 0.120 RESID 20 (L): CA 58.450 58.450 57.713 0.737 RESID 20 (L): H 8.403 8.403 8.569 -0.166 RESID 21 (A): N 119.822 119.822 121.410 -1.588 RESID 21 (A): HA 3.659 3.659 3.898 -0.239 RESID 21 (A): CA 54.808 54.808 55.078 -0.270 RESID 21 (A): CB 17.756 17.756 17.955 -0.199 RESID 21 (A): H 8.695 8.695 8.694 0.001 RESID 22 (A): N 117.186 117.186 120.575 -3.389 RESID 22 (A): HA 4.345 4.345 4.045 0.300 RESID 22 (A): CA 55.532 55.532 54.781 0.751 RESID 22 (A): CB 18.553 18.553 18.062 0.491 RESID 22 (A): H 7.910 7.910 8.097 -0.187 RESID 23 (L): N 118.505 118.505 118.743 -0.238 RESID 23 (L): HA 4.114 4.114 3.985 0.129 RESID 23 (L): CA 58.127 58.127 57.304 0.823 RESID 23 (L): H 7.609 7.609 7.351 0.258 RESID 24 (L): N 114.492 114.492 116.077 -1.585 RESID 24 (L): HA 4.349 4.349 4.185 0.164 RESID 24 (L): CA 55.694 55.694 55.702 -0.008 RESID 24 (L): H 7.513 7.513 7.942 -0.429 RESID 25 (E): N 114.844 114.844 118.968 -4.124 RESID 25 (E): HA 4.109 4.109 4.111 -0.002 RESID 25 (E): CA 58.233 58.233 57.724 0.509 RESID 25 (E): CB 27.893 27.893 29.260 -1.367 RESID 25 (E): H 8.108 8.108 7.569 0.539 RESID 26 (V): N 109.674 109.674 118.806 -9.132 RESID 26 (V): HA 4.833 4.833 4.042 0.791 RESID 26 (V): CA 58.343 58.343 60.737 -2.394 RESID 26 (V): H 8.075 8.075 6.979 1.096 RESID 27 (S): N 114.352 114.352 117.678 -3.326 RESID 27 (S): CB 63.110 63.110 63.456 -0.346 RESID 27 (S): H 8.735 8.735 8.565 0.170 RESID 28 (R): N 115.247 115.247 125.755 -10.508 RESID 28 (R): HA 3.822 3.822 4.080 -0.258 RESID 28 (R): CA 60.758 60.758 58.949 1.809 RESID 28 (R): CB 29.950 29.950 29.807 0.143 RESID 28 (R): H 8.326 8.326 8.839 -0.513 RESID 29 (Q): N 117.283 117.283 117.412 -0.129 RESID 29 (Q): HA 4.262 4.262 4.001 0.261 RESID 29 (Q): CA 60.013 60.013 59.494 0.519 RESID 29 (Q): CB 28.468 28.468 28.304 0.164 RESID 29 (Q): H 8.929 8.929 8.583 0.346 RESID 30 (T): N 119.955 119.955 111.555 8.400 RESID 30 (T): HA 4.517 4.517 4.098 0.419 RESID 30 (T): CA 68.781 68.781 64.585 4.196 RESID 30 (T): CB 67.567 67.567 68.527 -0.960 RESID 30 (T): H 8.231 8.231 7.651 0.580 RESID 31 (I): N 118.777 118.777 122.912 -4.135 RESID 31 (I): HA 3.862 3.862 3.812 0.050 RESID 31 (I): CA 61.929 61.929 63.278 -1.349 RESID 31 (I): CB 35.977 35.977 38.069 -2.092 RESID 31 (I): H 7.222 7.222 7.880 -0.658 RESID 32 (N): N 118.007 118.007 119.020 -1.013 RESID 32 (N): HA 4.434 4.434 4.270 0.164 RESID 32 (N): CA 58.052 58.052 56.500 1.552 RESID 32 (N): CB 40.081 40.081 38.111 1.970 RESID 32 (N): H 8.755 8.755 9.168 -0.413 RESID 33 (G): N 124.878 124.878 108.622 16.256 RESID 33 (G): H 8.751 8.751 7.701 1.050 RESID 34 (I): N 122.256 122.256 117.717 4.539 RESID 34 (I): HA 4.375 4.375 3.432 0.943 RESID 34 (I): CA 65.454 65.454 63.873 1.581 RESID 34 (I): CB 39.186 39.186 37.281 1.905 RESID 34 (I): H 8.307 8.307 8.612 -0.305 RESID 35 (E): N 120.621 120.621 119.698 0.923 RESID 35 (E): HA 4.377 4.377 4.021 0.356 RESID 35 (E): CA 60.592 60.592 58.852 1.740 RESID 35 (E): CB 29.752 29.752 29.015 0.737 RESID 35 (E): H 8.709 8.709 8.565 0.144 RESID 36 (K): N 115.927 115.927 116.504 -0.577 RESID 36 (K): HA 4.666 4.666 4.325 0.341 RESID 36 (K): CA 56.284 56.284 56.849 -0.565 RESID 36 (K): CB 32.839 32.839 33.153 -0.314 RESID 36 (K): H 8.188 8.188 7.700 0.488 RESID 37 (N): N 114.474 114.474 118.369 -3.895 RESID 37 (N): HA 4.797 4.797 3.900 0.897 RESID 37 (N): CA 55.434 55.434 52.206 3.228 RESID 37 (N): CB 37.804 37.804 38.374 -0.570 RESID 37 (N): H 8.301 8.301 8.226 0.075 RESID 38 (K): N 115.022 115.022 118.055 -3.033 RESID 38 (K): HA 4.527 4.527 3.876 0.651 RESID 38 (K): CA 56.614 56.614 56.993 -0.379 RESID 38 (K): CB 34.086 34.086 31.798 2.288 RESID 38 (K): H 8.824 8.824 6.979 1.845 RESID 39 (Y): N 117.018 117.018 115.608 1.410 RESID 39 (Y): HA 4.773 4.773 4.317 0.456 RESID 39 (Y): CA 56.377 56.377 56.843 -0.466 RESID 39 (Y): H 7.161 7.161 6.328 0.833 RESID 40 (N): N 123.636 123.636 119.592 4.044 RESID 40 (N): CB 39.376 39.376 38.883 0.493 RESID 40 (N): H 8.967 8.967 8.551 0.416 RESID 41 (P): HA 3.953 3.953 4.480 -0.527 RESID 41 (P): CA 63.470 63.470 62.838 0.632 RESID 41 (P): CB 32.461 32.461 32.320 0.141 RESID 42 (S): N 125.765 125.765 116.720 9.045 RESID 42 (S): HA 4.634 4.634 4.407 0.227 RESID 42 (S): CA 58.198 58.198 58.579 -0.381 RESID 42 (S): H 8.170 8.170 8.483 -0.313 RESID 43 (L): N 120.617 120.617 126.220 -5.603 RESID 43 (L): HA 4.077 4.077 4.026 0.051 RESID 43 (L): CA 59.245 59.245 58.850 0.395 RESID 43 (L): H 9.385 9.385 8.933 0.452 RESID 44 (Q): N 115.972 115.972 117.800 -1.828 RESID 44 (Q): HA 3.798 3.798 4.087 -0.289 RESID 44 (Q): CA 60.872 60.872 59.380 1.492 RESID 44 (Q): CB 29.150 29.150 27.894 1.256 RESID 44 (Q): H 9.015 9.015 8.719 0.296 RESID 45 (L): N 119.443 119.443 119.212 0.231 RESID 45 (L): HA 3.723 3.723 4.058 -0.335 RESID 45 (L): CA 54.862 54.862 57.200 -2.338 RESID 45 (L): H 8.192 8.192 7.488 0.704 RESID 46 (A): N 120.485 120.485 122.416 -1.931 RESID 46 (A): HA 4.123 4.123 4.033 0.090 RESID 46 (A): CA 56.485 56.485 55.042 1.443 RESID 46 (A): CB 20.741 20.741 18.078 2.663 RESID 46 (A): H 8.594 8.594 8.061 0.533 RESID 47 (L): N 116.554 116.554 118.524 -1.970 RESID 47 (L): HA 4.275 4.275 3.800 0.475 RESID 47 (L): CA 58.401 58.401 58.213 0.188 RESID 47 (L): H 8.824 8.824 8.814 0.010 RESID 48 (K): N 121.029 121.029 119.906 1.123 RESID 48 (K): HA 3.744 3.744 4.257 -0.513 RESID 48 (K): CA 60.727 60.727 59.732 0.995 RESID 48 (K): H 8.131 8.131 7.604 0.527 RESID 49 (I): N 120.454 120.454 120.214 0.240 RESID 49 (I): HA 3.737 3.737 3.928 -0.191 RESID 49 (I): CA 68.102 68.102 63.459 4.643 RESID 49 (I): H 8.885 8.885 7.606 1.278 RESID 50 (A): N 120.394 120.394 124.415 -4.021 RESID 50 (A): HA 4.176 4.176 4.166 0.010 RESID 50 (A): CA 56.296 56.296 55.050 1.246 RESID 50 (A): CB 18.932 18.932 18.245 0.687 RESID 50 (A): H 8.280 8.280 8.834 -0.554 RESID 51 (Y): N 117.083 117.083 118.246 -1.163 RESID 51 (Y): HA 4.434 4.434 4.052 0.382 RESID 51 (Y): CA 62.296 62.296 62.436 -0.140 RESID 51 (Y): H 8.250 8.250 8.545 -0.295 RESID 52 (Y): N 118.569 118.569 116.434 2.135 RESID 52 (Y): HA 4.372 4.372 4.377 -0.005 RESID 52 (Y): CA 63.752 63.752 61.278 2.474 RESID 52 (Y): H 9.154 9.154 8.308 0.846 RESID 53 (L): N 115.465 115.465 121.228 -5.763 RESID 53 (L): HA 4.645 4.645 4.494 0.151 RESID 53 (L): CA 55.136 55.136 53.389 1.747 RESID 53 (L): H 8.506 8.506 9.026 -0.520 RESID 54 (N): N 122.105 122.105 127.143 -5.038 RESID 54 (N): HA 4.513 4.513 4.499 0.014 RESID 54 (N): CA 54.655 54.655 53.951 0.704 RESID 54 (N): CB 38.485 38.485 37.642 0.843 RESID 54 (N): H 8.162 8.162 8.405 -0.243 RESID 55 (T): N 114.942 114.942 118.695 -3.753 RESID 55 (T): HA 5.077 5.077 4.611 0.466 RESID 55 (T): CA 60.889 60.889 59.599 1.290 RESID 55 (T): CB 75.500 75.500 70.502 4.998 RESID 55 (T): H 8.340 8.340 8.196 0.144 RESID 56 (P): HA 4.642 4.642 4.419 0.223 RESID 56 (P): CA 63.276 63.276 62.498 0.778 RESID 56 (P): CB 32.235 32.235 32.351 -0.116 RESID 57 (L): HA 4.234 4.234 3.947 0.287 RESID 57 (L): CA 60.622 60.622 58.385 2.237 RESID 58 (E): N 123.079 123.079 117.364 5.715 RESID 58 (E): HA 4.825 4.825 3.982 0.843 RESID 58 (E): CA 59.809 59.809 58.972 0.837 RESID 58 (E): H 9.450 9.450 8.674 0.776 RESID 59 (D): N 117.677 117.677 119.494 -1.817 RESID 59 (D): HA 4.653 4.653 4.470 0.183 RESID 59 (D): CA 56.625 56.625 56.967 -0.342 RESID 59 (D): CB 40.891 40.891 40.999 -0.108 RESID 59 (D): H 8.098 8.098 7.888 0.210 RESID 60 (I): N 119.506 119.506 116.406 3.100 RESID 60 (I): H 8.301 8.301 7.540 0.761 RESID 61 (F): N 115.913 115.913 116.854 -0.941 RESID 61 (F): H 8.611 8.611 7.543 1.068 RESID 62 (Q): N 116.558 116.558 119.883 -3.325 RESID 62 (Q): H 8.871 8.871 7.653 1.218 RESID 63 (W): N 125.624 125.624 116.847 8.777 RESID 63 (W): H 9.578 9.578 8.295 1.283 RESID 64 (Q): N 127.215 127.215 115.266 11.949 RESID 64 (Q): CB 31.573 31.573 29.527 2.046 RESID 64 (Q): H 8.086 8.086 8.658 -0.572 RESID 65 (P): HA 4.773 4.773 4.552 0.221 RESID 65 (P): CA 62.800 62.800 63.263 -0.463 N HA C CA CB H RESID 3 (I): ----- 0.765 ----- -2.746 1.467 ----- RESID 4 (N): 5.250 ----- ----- ----- 3.079 0.468 RESID 6 (L): -0.701 -0.078 ----- 1.510 ----- -0.300 RESID 7 (K): -1.165 0.021 ----- 1.914 1.133 0.935 RESID 8 (L): -3.595 0.177 ----- 0.923 1.066 0.610 RESID 9 (I): -0.737 0.239 ----- 0.210 1.135 -0.202 RESID 10 (R): -0.665 0.126 ----- 1.435 -0.683 0.461 RESID 11 (E): -1.991 0.095 ----- 1.531 0.736 1.153 RESID 12 (K): 3.138 0.163 ----- 1.423 0.249 0.843 RESID 13 (K): 0.082 0.118 ----- 0.109 -0.774 -0.416 RESID 14 (K): -1.432 0.189 ----- 1.217 -0.332 0.369 RESID 15 (I): -1.733 0.684 ----- -0.826 3.337 -0.130 RESID 16 (S): 1.984 0.029 ----- 0.468 ----- 1.141 RESID 17 (Q): -2.664 0.001 ----- 2.722 1.407 0.628 RESID 18 (S): -1.237 ----- ----- ----- ----- 0.532 RESID 19 (E): 1.687 0.095 ----- 0.604 1.286 1.174 RESID 20 (L): -1.205 0.120 ----- 0.737 ----- -0.166 RESID 21 (A): -1.588 -0.239 ----- -0.270 -0.199 0.001 RESID 22 (A): -3.389 0.300 ----- 0.751 0.491 -0.187 RESID 23 (L): -0.238 0.129 ----- 0.823 ----- 0.258 RESID 24 (L): -1.585 0.164 ----- -0.008 ----- -0.429 RESID 25 (E): -4.124 -0.002 ----- 0.509 -1.367 0.539 RESID 26 (V): -9.132 0.791 ----- -2.394 ----- 1.096 RESID 27 (S): -3.326 ----- ----- ----- -0.346 0.170 RESID 28 (R): -10.508 -0.258 ----- 1.809 0.143 -0.513 RESID 29 (Q): -0.129 0.261 ----- 0.519 0.164 0.346 RESID 30 (T): 8.400 0.419 ----- 4.196 -0.960 0.580 RESID 31 (I): -4.135 0.050 ----- -1.349 -2.092 -0.658 RESID 32 (N): -1.013 0.164 ----- 1.552 1.970 -0.413 RESID 33 (G): 16.256 ----- ----- ----- ----- 1.050 RESID 34 (I): 4.539 0.943 ----- 1.581 1.905 -0.305 RESID 35 (E): 0.923 0.356 ----- 1.740 0.737 0.144 RESID 36 (K): -0.577 0.341 ----- -0.565 -0.314 0.488 RESID 37 (N): -3.895 0.897 ----- 3.228 -0.570 0.075 RESID 38 (K): -3.033 0.651 ----- -0.379 2.288 1.845 RESID 39 (Y): 1.410 0.456 ----- -0.466 ----- 0.833 RESID 40 (N): 4.044 ----- ----- ----- 0.493 0.416 RESID 41 (P): ----- -0.527 ----- 0.632 0.141 ----- RESID 42 (S): 9.045 0.227 ----- -0.381 ----- -0.313 RESID 43 (L): -5.603 0.051 ----- 0.395 ----- 0.452 RESID 44 (Q): -1.828 -0.289 ----- 1.492 1.256 0.296 RESID 45 (L): 0.231 -0.335 ----- -2.338 ----- 0.704 RESID 46 (A): -1.931 0.090 ----- 1.443 2.663 0.533 RESID 47 (L): -1.970 0.475 ----- 0.188 ----- 0.010 RESID 48 (K): 1.123 -0.513 ----- 0.995 ----- 0.527 RESID 49 (I): 0.240 -0.191 ----- 4.643 ----- 1.278 RESID 50 (A): -4.021 0.010 ----- 1.246 0.687 -0.554 RESID 51 (Y): -1.163 0.382 ----- -0.140 ----- -0.295 RESID 52 (Y): 2.135 -0.005 ----- 2.474 ----- 0.846 RESID 53 (L): -5.763 0.151 ----- 1.747 ----- -0.520 RESID 54 (N): -5.038 0.014 ----- 0.704 0.843 -0.243 RESID 55 (T): -3.753 0.466 ----- 1.290 4.998 0.144 RESID 56 (P): ----- 0.223 ----- 0.778 -0.116 ----- RESID 57 (L): ----- 0.287 ----- 2.237 ----- ----- RESID 58 (E): 5.715 0.843 ----- 0.837 ----- 0.776 RESID 59 (D): -1.817 0.183 ----- -0.342 -0.108 0.210 RESID 60 (I): 3.100 ----- ----- ----- ----- 0.761 RESID 61 (F): -0.941 ----- ----- ----- ----- 1.068 RESID 62 (Q): -3.325 ----- ----- ----- ----- 1.218 RESID 63 (W): 8.777 ----- ----- ----- ----- 1.283 RESID 64 (Q): 11.949 ----- ----- ----- 2.046 -0.572 RESID 65 (P): ----- 0.221 ----- -0.463 ----- ----- DATA CS_STAT_INFO N RMS: 4.648 ppm Count: 58 Average Difference: 0.110 +/- 4.687 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 52 Average Difference: -0.191 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.602 ppm Count: 52 Average Difference: -0.768 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 1.591 ppm Count: 38 Average Difference: -0.784 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 58 Average Difference: -0.360 +/- 0.592 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 119.359 3.664 RESID 2 (I): CB 39.932 39.932 37.718 2.214 RESID 2 (I): H 9.262 9.262 8.205 1.057 RESID 3 (I): HA 4.562 4.562 4.239 0.323 RESID 3 (I): CA 60.783 60.783 59.980 0.803 RESID 3 (I): CB 39.555 39.555 39.027 0.528 RESID 4 (N): N 124.021 124.021 128.804 -4.783 RESID 4 (N): CB 40.713 40.713 38.511 2.202 RESID 4 (N): H 9.186 9.186 8.624 0.562 RESID 6 (L): N 120.649 120.649 124.273 -3.624 RESID 6 (L): HA 3.847 3.847 3.940 -0.093 RESID 6 (L): CA 60.599 60.599 57.896 2.703 RESID 6 (L): H 8.665 8.665 8.912 -0.247 RESID 7 (K): N 118.177 118.177 119.799 -1.622 RESID 7 (K): HA 3.995 3.995 3.955 0.040 RESID 7 (K): CA 61.306 61.306 59.658 1.648 RESID 7 (K): CB 32.434 32.434 31.692 0.742 RESID 7 (K): H 9.035 9.035 9.401 -0.366 RESID 8 (L): N 116.322 116.322 120.449 -4.127 RESID 8 (L): HA 4.253 4.253 4.040 0.213 RESID 8 (L): CA 58.290 58.290 57.410 0.880 RESID 8 (L): CB 42.759 42.759 41.822 0.937 RESID 8 (L): H 7.806 7.806 7.608 0.198 RESID 9 (I): N 119.138 119.138 119.640 -0.502 RESID 9 (I): HA 3.977 3.977 3.663 0.314 RESID 9 (I): CA 63.858 63.858 63.812 0.046 RESID 9 (I): CB 37.684 37.684 36.325 1.359 RESID 9 (I): H 8.302 8.302 7.823 0.479 RESID 10 (R): N 120.186 120.186 120.835 -0.649 RESID 10 (R): HA 3.953 3.953 3.869 0.084 RESID 10 (R): CA 61.668 61.668 60.212 1.456 RESID 10 (R): CB 29.394 29.394 30.163 -0.769 RESID 10 (R): H 9.354 9.354 8.953 0.401 RESID 11 (E): N 115.814 115.814 117.650 -1.836 RESID 11 (E): HA 4.264 4.264 4.087 0.177 RESID 11 (E): CA 60.286 60.286 58.817 1.469 RESID 11 (E): CB 29.814 29.814 29.161 0.653 RESID 11 (E): H 8.795 8.795 7.845 0.950 RESID 12 (K): N 122.969 122.969 120.654 2.315 RESID 12 (K): HA 4.286 4.286 4.046 0.240 RESID 12 (K): CA 60.217 60.217 59.017 1.200 RESID 12 (K): CB 32.898 32.898 32.670 0.228 RESID 12 (K): H 8.338 8.338 8.464 -0.126 RESID 13 (K): N 116.324 116.324 118.183 -1.859 RESID 13 (K): HA 4.375 4.375 4.170 0.205 RESID 13 (K): CA 55.931 55.931 55.717 0.214 RESID 13 (K): CB 31.753 31.753 32.225 -0.472 RESID 13 (K): H 7.863 7.863 8.282 -0.419 RESID 14 (K): N 115.342 115.342 117.200 -1.858 RESID 14 (K): HA 4.108 4.108 3.925 0.183 RESID 14 (K): CA 58.054 58.054 57.106 0.948 RESID 14 (K): CB 29.048 29.048 29.510 -0.462 RESID 14 (K): H 8.153 8.153 7.622 0.531 RESID 15 (I): N 118.356 118.356 121.143 -2.787 RESID 15 (I): HA 4.697 4.697 4.228 0.469 RESID 15 (I): CA 60.680 60.680 60.488 0.192 RESID 15 (I): CB 41.559 41.559 38.887 2.672 RESID 15 (I): H 7.656 7.656 7.746 -0.090 RESID 16 (S): N 125.139 125.139 123.539 1.600 RESID 16 (S): HA 4.634 4.634 4.473 0.161 RESID 16 (S): CA 57.781 57.781 58.025 -0.244 RESID 16 (S): H 9.563 9.563 9.282 0.281 RESID 17 (Q): N 120.188 120.188 123.088 -2.900 RESID 17 (Q): HA 3.942 3.942 3.965 -0.023 RESID 17 (Q): CA 62.662 62.662 59.888 2.774 RESID 17 (Q): CB 29.744 29.744 28.009 1.735 RESID 17 (Q): H 9.638 9.638 9.060 0.578 RESID 18 (S): N 113.031 113.031 114.840 -1.809 RESID 18 (S): H 9.094 9.094 8.715 0.379 RESID 19 (E): N 124.044 124.044 122.073 1.971 RESID 19 (E): HA 4.245 4.245 4.094 0.151 RESID 19 (E): CA 59.409 59.409 59.236 0.173 RESID 19 (E): CB 30.439 30.439 29.403 1.036 RESID 19 (E): H 8.444 8.444 8.216 0.228 RESID 20 (L): N 120.001 120.001 121.276 -1.275 RESID 20 (L): HA 4.162 4.162 4.022 0.140 RESID 20 (L): CA 58.450 58.450 57.918 0.532 RESID 20 (L): H 8.403 8.403 8.637 -0.234 RESID 21 (A): N 119.822 119.822 121.986 -2.164 RESID 21 (A): HA 3.659 3.659 3.851 -0.192 RESID 21 (A): CA 54.808 54.808 54.979 -0.171 RESID 21 (A): CB 17.756 17.756 18.428 -0.672 RESID 21 (A): H 8.695 8.695 8.807 -0.112 RESID 22 (A): N 117.186 117.186 120.192 -3.006 RESID 22 (A): HA 4.345 4.345 4.029 0.316 RESID 22 (A): CA 55.532 55.532 54.329 1.203 RESID 22 (A): CB 18.553 18.553 18.788 -0.235 RESID 22 (A): H 7.910 7.910 7.916 -0.006 RESID 23 (L): N 118.505 118.505 119.121 -0.616 RESID 23 (L): HA 4.114 4.114 4.013 0.102 RESID 23 (L): CA 58.127 58.127 57.572 0.555 RESID 23 (L): H 7.609 7.609 8.318 -0.709 RESID 24 (L): N 114.492 114.492 115.407 -0.915 RESID 24 (L): HA 4.349 4.349 4.243 0.106 RESID 24 (L): CA 55.694 55.694 54.533 1.161 RESID 24 (L): H 7.513 7.513 8.301 -0.788 RESID 25 (E): N 114.844 114.844 118.582 -3.738 RESID 25 (E): HA 4.109 4.109 4.139 -0.030 RESID 25 (E): CA 58.233 58.233 57.386 0.847 RESID 25 (E): CB 27.893 27.893 29.757 -1.864 RESID 25 (E): H 8.108 8.108 7.528 0.580 RESID 26 (V): N 109.674 109.674 115.802 -6.128 RESID 26 (V): HA 4.833 4.833 4.275 0.558 RESID 26 (V): CA 58.343 58.343 59.878 -1.535 RESID 26 (V): H 8.075 8.075 7.311 0.764 RESID 27 (S): N 114.352 114.352 117.638 -3.286 RESID 27 (S): CB 63.110 63.110 63.303 -0.193 RESID 27 (S): H 8.735 8.735 8.427 0.308 RESID 28 (R): N 115.247 115.247 126.816 -11.569 RESID 28 (R): HA 3.822 3.822 4.116 -0.294 RESID 28 (R): CA 60.758 60.758 59.054 1.704 RESID 28 (R): CB 29.950 29.950 30.128 -0.178 RESID 28 (R): H 8.326 8.326 8.876 -0.550 RESID 29 (Q): N 117.283 117.283 117.922 -0.639 RESID 29 (Q): HA 4.262 4.262 4.016 0.246 RESID 29 (Q): CA 60.013 60.013 59.037 0.976 RESID 29 (Q): CB 28.468 28.468 27.988 0.480 RESID 29 (Q): H 8.929 8.929 8.734 0.195 RESID 30 (T): N 119.955 119.955 115.205 4.750 RESID 30 (T): HA 4.517 4.517 4.051 0.466 RESID 30 (T): CA 68.781 68.781 65.911 2.870 RESID 30 (T): CB 67.567 67.567 68.436 -0.869 RESID 30 (T): H 8.231 8.231 7.581 0.650 RESID 31 (I): N 118.777 118.777 122.449 -3.672 RESID 31 (I): HA 3.862 3.862 3.793 0.069 RESID 31 (I): CA 61.929 61.929 63.586 -1.657 RESID 31 (I): CB 35.977 35.977 38.007 -2.030 RESID 31 (I): H 7.222 7.222 7.914 -0.692 RESID 32 (N): N 118.007 118.007 118.884 -0.877 RESID 32 (N): HA 4.434 4.434 4.418 0.016 RESID 32 (N): CA 58.052 58.052 56.512 1.540 RESID 32 (N): CB 40.081 40.081 38.067 2.014 RESID 32 (N): H 8.755 8.755 9.115 -0.360 RESID 33 (G): N 124.878 124.878 107.398 17.480 RESID 33 (G): H 8.751 8.751 7.663 1.088 RESID 34 (I): N 122.256 122.256 117.730 4.526 RESID 34 (I): HA 4.375 4.375 3.458 0.917 RESID 34 (I): CA 65.454 65.454 63.708 1.746 RESID 34 (I): CB 39.186 39.186 37.081 2.105 RESID 34 (I): H 8.307 8.307 8.533 -0.226 RESID 35 (E): N 120.621 120.621 120.799 -0.178 RESID 35 (E): HA 4.377 4.377 4.009 0.368 RESID 35 (E): CA 60.592 60.592 59.115 1.477 RESID 35 (E): CB 29.752 29.752 29.293 0.459 RESID 35 (E): H 8.709 8.709 8.144 0.565 RESID 36 (K): N 115.927 115.927 115.753 0.174 RESID 36 (K): HA 4.666 4.666 4.345 0.321 RESID 36 (K): CA 56.284 56.284 56.098 0.186 RESID 36 (K): CB 32.839 32.839 32.720 0.119 RESID 36 (K): H 8.188 8.188 7.949 0.239 RESID 37 (N): N 114.474 114.474 119.059 -4.585 RESID 37 (N): HA 4.797 4.797 4.674 0.123 RESID 37 (N): CA 55.434 55.434 53.134 2.300 RESID 37 (N): CB 37.804 37.804 38.411 -0.607 RESID 37 (N): H 8.301 8.301 8.498 -0.197 RESID 38 (K): N 115.022 115.022 120.385 -5.363 RESID 38 (K): HA 4.527 4.527 4.031 0.496 RESID 38 (K): CA 56.614 56.614 55.698 0.916 RESID 38 (K): CB 34.086 34.086 30.696 3.390 RESID 38 (K): H 8.824 8.824 7.568 1.256 RESID 39 (Y): N 117.018 117.018 118.329 -1.311 RESID 39 (Y): HA 4.773 4.773 4.362 0.411 RESID 39 (Y): CA 56.377 56.377 58.005 -1.628 RESID 39 (Y): H 7.161 7.161 7.527 -0.366 RESID 40 (N): N 123.636 123.636 118.273 5.363 RESID 40 (N): CB 39.376 39.376 38.601 0.775 RESID 40 (N): H 8.967 8.967 8.640 0.327 RESID 41 (P): HA 3.953 3.953 4.312 -0.359 RESID 41 (P): CA 63.470 63.470 63.879 -0.409 RESID 41 (P): CB 32.461 32.461 31.516 0.945 RESID 42 (S): N 125.765 125.765 119.406 6.359 RESID 42 (S): HA 4.634 4.634 4.450 0.184 RESID 42 (S): CA 58.198 58.198 57.824 0.374 RESID 42 (S): H 8.170 8.170 8.168 0.002 RESID 43 (L): N 120.617 120.617 126.765 -6.148 RESID 43 (L): HA 4.077 4.077 3.867 0.210 RESID 43 (L): CA 59.245 59.245 59.324 -0.079 RESID 43 (L): H 9.385 9.385 8.966 0.419 RESID 44 (Q): N 115.972 115.972 118.893 -2.921 RESID 44 (Q): HA 3.798 3.798 3.954 -0.156 RESID 44 (Q): CA 60.872 60.872 59.463 1.409 RESID 44 (Q): CB 29.150 29.150 28.120 1.030 RESID 44 (Q): H 9.015 9.015 8.577 0.438 RESID 45 (L): N 119.443 119.443 119.472 -0.029 RESID 45 (L): HA 3.723 3.723 4.123 -0.400 RESID 45 (L): CA 54.862 54.862 57.323 -2.461 RESID 45 (L): H 8.192 8.192 7.375 0.817 RESID 46 (A): N 120.485 120.485 122.250 -1.765 RESID 46 (A): HA 4.123 4.123 4.045 0.078 RESID 46 (A): CA 56.485 56.485 55.010 1.475 RESID 46 (A): CB 20.741 20.741 18.443 2.298 RESID 46 (A): H 8.594 8.594 8.679 -0.085 RESID 47 (L): N 116.554 116.554 118.350 -1.796 RESID 47 (L): HA 4.275 4.275 3.603 0.672 RESID 47 (L): CA 58.401 58.401 57.933 0.468 RESID 47 (L): H 8.824 8.824 8.998 -0.174 RESID 48 (K): N 121.029 121.029 118.654 2.375 RESID 48 (K): HA 3.744 3.744 4.128 -0.384 RESID 48 (K): CA 60.727 60.727 59.804 0.923 RESID 48 (K): H 8.131 8.131 7.798 0.333 RESID 49 (I): N 120.454 120.454 113.727 6.727 RESID 49 (I): HA 3.737 3.737 4.411 -0.674 RESID 49 (I): CA 68.102 68.102 63.234 4.867 RESID 49 (I): H 8.885 8.885 7.203 1.682 RESID 50 (A): N 120.394 120.394 124.937 -4.543 RESID 50 (A): HA 4.176 4.176 3.979 0.197 RESID 50 (A): CA 56.296 56.296 54.574 1.722 RESID 50 (A): CB 18.932 18.932 18.149 0.783 RESID 50 (A): H 8.280 8.280 8.458 -0.178 RESID 51 (Y): N 117.083 117.083 116.915 0.168 RESID 51 (Y): HA 4.434 4.434 4.010 0.424 RESID 51 (Y): CA 62.296 62.296 61.813 0.483 RESID 51 (Y): H 8.250 8.250 7.873 0.377 RESID 52 (Y): N 118.569 118.569 114.842 3.727 RESID 52 (Y): HA 4.372 4.372 4.387 -0.015 RESID 52 (Y): CA 63.752 63.752 59.268 4.484 RESID 52 (Y): H 9.154 9.154 7.227 1.927 RESID 53 (L): N 115.465 115.465 120.519 -5.054 RESID 53 (L): HA 4.645 4.645 4.498 0.147 RESID 53 (L): CA 55.136 55.136 53.890 1.246 RESID 53 (L): H 8.506 8.506 8.566 -0.060 RESID 54 (N): N 122.105 122.105 125.540 -3.435 RESID 54 (N): HA 4.513 4.513 4.580 -0.067 RESID 54 (N): CA 54.655 54.655 54.484 0.171 RESID 54 (N): CB 38.485 38.485 38.407 0.078 RESID 54 (N): H 8.162 8.162 8.825 -0.663 RESID 55 (T): N 114.942 114.942 117.559 -2.617 RESID 55 (T): HA 5.077 5.077 4.570 0.507 RESID 55 (T): CA 60.889 60.889 59.096 1.793 RESID 55 (T): CB 75.500 75.500 70.489 5.011 RESID 55 (T): H 8.340 8.340 7.594 0.746 RESID 56 (P): HA 4.642 4.642 4.629 0.013 RESID 56 (P): CA 63.276 63.276 62.374 0.902 RESID 56 (P): CB 32.235 32.235 32.299 -0.064 RESID 57 (L): HA 4.234 4.234 3.772 0.462 RESID 57 (L): CA 60.622 60.622 58.231 2.391 RESID 58 (E): N 123.079 123.079 118.852 4.227 RESID 58 (E): HA 4.825 4.825 4.188 0.637 RESID 58 (E): CA 59.809 59.809 60.569 -0.760 RESID 58 (E): H 9.450 9.450 8.661 0.789 RESID 59 (D): N 117.677 117.677 119.319 -1.642 RESID 59 (D): HA 4.653 4.653 4.486 0.167 RESID 59 (D): CA 56.625 56.625 56.852 -0.227 RESID 59 (D): CB 40.891 40.891 40.728 0.163 RESID 59 (D): H 8.098 8.098 7.728 0.370 RESID 60 (I): N 119.506 119.506 119.486 0.020 RESID 60 (I): H 8.301 8.301 7.613 0.688 RESID 61 (F): N 115.913 115.913 116.907 -0.994 RESID 61 (F): H 8.611 8.611 8.366 0.245 RESID 62 (Q): N 116.558 116.558 117.110 -0.552 RESID 62 (Q): H 8.871 8.871 7.961 0.910 RESID 63 (W): N 125.624 125.624 121.296 4.328 RESID 63 (W): H 9.578 9.578 8.145 1.433 RESID 64 (Q): N 127.215 127.215 121.381 5.834 RESID 64 (Q): CB 31.573 31.573 30.023 1.550 RESID 64 (Q): H 8.086 8.086 8.540 -0.454 RESID 65 (P): HA 4.773 4.773 4.246 0.527 RESID 65 (P): CA 62.800 62.800 63.948 -1.148 N HA C CA CB H RESID 3 (I): ----- 0.323 ----- 0.803 0.528 ----- RESID 4 (N): -4.783 ----- ----- ----- 2.202 0.562 RESID 6 (L): -3.624 -0.093 ----- 2.703 ----- -0.247 RESID 7 (K): -1.622 0.040 ----- 1.648 0.742 -0.366 RESID 8 (L): -4.127 0.213 ----- 0.880 0.937 0.198 RESID 9 (I): -0.502 0.314 ----- 0.046 1.359 0.479 RESID 10 (R): -0.649 0.084 ----- 1.456 -0.769 0.401 RESID 11 (E): -1.836 0.177 ----- 1.469 0.653 0.950 RESID 12 (K): 2.315 0.240 ----- 1.200 0.228 -0.126 RESID 13 (K): -1.859 0.205 ----- 0.214 -0.472 -0.419 RESID 14 (K): -1.858 0.183 ----- 0.948 -0.462 0.531 RESID 15 (I): -2.787 0.469 ----- 0.192 2.672 -0.090 RESID 16 (S): 1.600 0.161 ----- -0.244 ----- 0.281 RESID 17 (Q): -2.900 -0.023 ----- 2.774 1.735 0.578 RESID 18 (S): -1.809 ----- ----- ----- ----- 0.379 RESID 19 (E): 1.971 0.151 ----- 0.173 1.036 0.228 RESID 20 (L): -1.275 0.140 ----- 0.532 ----- -0.234 RESID 21 (A): -2.164 -0.192 ----- -0.171 -0.672 -0.112 RESID 22 (A): -3.006 0.316 ----- 1.203 -0.235 -0.006 RESID 23 (L): -0.616 0.102 ----- 0.555 ----- -0.709 RESID 24 (L): -0.915 0.106 ----- 1.161 ----- -0.788 RESID 25 (E): -3.738 -0.030 ----- 0.847 -1.864 0.580 RESID 26 (V): -6.128 0.558 ----- -1.535 ----- 0.764 RESID 27 (S): -3.286 ----- ----- ----- -0.193 0.308 RESID 28 (R): -11.569 -0.294 ----- 1.704 -0.178 -0.550 RESID 29 (Q): -0.639 0.246 ----- 0.976 0.480 0.195 RESID 30 (T): 4.750 0.466 ----- 2.870 -0.869 0.650 RESID 31 (I): -3.672 0.069 ----- -1.657 -2.030 -0.692 RESID 32 (N): -0.877 0.016 ----- 1.540 2.014 -0.360 RESID 33 (G): 17.480 ----- ----- ----- ----- 1.088 RESID 34 (I): 4.526 0.917 ----- 1.746 2.105 -0.226 RESID 35 (E): -0.178 0.368 ----- 1.477 0.459 0.565 RESID 36 (K): 0.174 0.321 ----- 0.186 0.119 0.239 RESID 37 (N): -4.585 0.123 ----- 2.300 -0.607 -0.197 RESID 38 (K): -5.363 0.496 ----- 0.916 3.390 1.256 RESID 39 (Y): -1.311 0.411 ----- -1.628 ----- -0.366 RESID 40 (N): 5.363 ----- ----- ----- 0.775 0.327 RESID 41 (P): ----- -0.359 ----- -0.409 0.945 ----- RESID 42 (S): 6.359 0.184 ----- 0.374 ----- 0.002 RESID 43 (L): -6.148 0.210 ----- -0.079 ----- 0.419 RESID 44 (Q): -2.921 -0.156 ----- 1.409 1.030 0.438 RESID 45 (L): -0.029 -0.400 ----- -2.461 ----- 0.817 RESID 46 (A): -1.765 0.078 ----- 1.475 2.298 -0.085 RESID 47 (L): -1.796 0.672 ----- 0.468 ----- -0.174 RESID 48 (K): 2.375 -0.384 ----- 0.923 ----- 0.333 RESID 49 (I): 6.727 -0.674 ----- 4.867 ----- 1.682 RESID 50 (A): -4.543 0.197 ----- 1.722 0.783 -0.178 RESID 51 (Y): 0.168 0.424 ----- 0.483 ----- 0.377 RESID 52 (Y): 3.727 -0.015 ----- 4.484 ----- 1.927 RESID 53 (L): -5.054 0.147 ----- 1.246 ----- -0.060 RESID 54 (N): -3.435 -0.067 ----- 0.171 0.078 -0.663 RESID 55 (T): -2.617 0.507 ----- 1.793 5.011 0.746 RESID 56 (P): ----- 0.013 ----- 0.902 -0.064 ----- RESID 57 (L): ----- 0.462 ----- 2.391 ----- ----- RESID 58 (E): 4.227 0.637 ----- -0.760 ----- 0.789 RESID 59 (D): -1.642 0.167 ----- -0.227 0.163 0.370 RESID 60 (I): 0.020 ----- ----- ----- ----- 0.688 RESID 61 (F): -0.994 ----- ----- ----- ----- 0.245 RESID 62 (Q): -0.552 ----- ----- ----- ----- 0.910 RESID 63 (W): 4.328 ----- ----- ----- ----- 1.433 RESID 64 (Q): 5.834 ----- ----- ----- 1.550 -0.454 RESID 65 (P): ----- 0.527 ----- -1.148 ----- ----- DATA CS_STAT_INFO N RMS: 4.285 ppm Count: 58 Average Difference: 0.579 +/- 4.283 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 52 Average Difference: -0.168 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 52 Average Difference: -0.864 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 1.554 ppm Count: 38 Average Difference: -0.713 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 58 Average Difference: -0.270 +/- 0.594 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 122.990 0.033 RESID 2 (I): CB 39.932 39.932 37.751 2.181 RESID 2 (I): H 9.262 9.262 8.088 1.174 RESID 3 (I): HA 4.562 4.562 4.123 0.439 RESID 3 (I): CA 60.783 60.783 61.772 -0.989 RESID 3 (I): CB 39.555 39.555 38.552 1.003 RESID 4 (N): N 124.021 124.021 117.746 6.275 RESID 4 (N): CB 40.713 40.713 40.596 0.117 RESID 4 (N): H 9.186 9.186 7.813 1.373 RESID 6 (L): N 120.649 120.649 123.840 -3.191 RESID 6 (L): HA 3.847 3.847 3.923 -0.076 RESID 6 (L): CA 60.599 60.599 58.651 1.948 RESID 6 (L): H 8.665 8.665 9.727 -1.062 RESID 7 (K): N 118.177 118.177 120.243 -2.066 RESID 7 (K): HA 3.995 3.995 3.930 0.065 RESID 7 (K): CA 61.306 61.306 59.943 1.363 RESID 7 (K): CB 32.434 32.434 32.249 0.185 RESID 7 (K): H 9.035 9.035 9.479 -0.444 RESID 8 (L): N 116.322 116.322 119.509 -3.187 RESID 8 (L): HA 4.253 4.253 4.036 0.217 RESID 8 (L): CA 58.290 58.290 57.427 0.863 RESID 8 (L): CB 42.759 42.759 41.953 0.806 RESID 8 (L): H 7.806 7.806 7.800 0.006 RESID 9 (I): N 119.138 119.138 119.861 -0.723 RESID 9 (I): HA 3.977 3.977 3.717 0.260 RESID 9 (I): CA 63.858 63.858 63.794 0.065 RESID 9 (I): CB 37.684 37.684 36.685 0.999 RESID 9 (I): H 8.302 8.302 8.357 -0.055 RESID 10 (R): N 120.186 120.186 120.762 -0.576 RESID 10 (R): HA 3.953 3.953 3.860 0.093 RESID 10 (R): CA 61.668 61.668 60.136 1.532 RESID 10 (R): CB 29.394 29.394 30.221 -0.827 RESID 10 (R): H 9.354 9.354 8.837 0.517 RESID 11 (E): N 115.814 115.814 117.866 -2.052 RESID 11 (E): HA 4.264 4.264 4.138 0.126 RESID 11 (E): CA 60.286 60.286 58.805 1.481 RESID 11 (E): CB 29.814 29.814 29.011 0.803 RESID 11 (E): H 8.795 8.795 7.781 1.014 RESID 12 (K): N 122.969 122.969 120.156 2.813 RESID 12 (K): HA 4.286 4.286 4.076 0.210 RESID 12 (K): CA 60.217 60.217 58.894 1.323 RESID 12 (K): CB 32.898 32.898 32.355 0.543 RESID 12 (K): H 8.338 8.338 7.678 0.660 RESID 13 (K): N 116.324 116.324 115.769 0.555 RESID 13 (K): HA 4.375 4.375 4.262 0.113 RESID 13 (K): CA 55.931 55.931 56.403 -0.472 RESID 13 (K): CB 31.753 31.753 32.798 -1.045 RESID 13 (K): H 7.863 7.863 7.566 0.297 RESID 14 (K): N 115.342 115.342 116.226 -0.884 RESID 14 (K): HA 4.108 4.108 3.922 0.186 RESID 14 (K): CA 58.054 58.054 56.917 1.137 RESID 14 (K): CB 29.048 29.048 29.708 -0.660 RESID 14 (K): H 8.153 8.153 7.749 0.404 RESID 15 (I): N 118.356 118.356 119.927 -1.571 RESID 15 (I): HA 4.697 4.697 4.308 0.389 RESID 15 (I): CA 60.680 60.680 60.840 -0.160 RESID 15 (I): CB 41.559 41.559 39.004 2.555 RESID 15 (I): H 7.656 7.656 7.518 0.138 RESID 16 (S): N 125.139 125.139 123.167 1.972 RESID 16 (S): HA 4.634 4.634 4.614 0.020 RESID 16 (S): CA 57.781 57.781 57.502 0.279 RESID 16 (S): H 9.563 9.563 9.675 -0.112 RESID 17 (Q): N 120.188 120.188 123.335 -3.147 RESID 17 (Q): HA 3.942 3.942 3.976 -0.034 RESID 17 (Q): CA 62.662 62.662 59.869 2.793 RESID 17 (Q): CB 29.744 29.744 27.941 1.803 RESID 17 (Q): H 9.638 9.638 8.951 0.687 RESID 18 (S): N 113.031 113.031 114.951 -1.920 RESID 18 (S): H 9.094 9.094 8.446 0.648 RESID 19 (E): N 124.044 124.044 122.310 1.734 RESID 19 (E): HA 4.245 4.245 4.103 0.142 RESID 19 (E): CA 59.409 59.409 58.964 0.445 RESID 19 (E): CB 30.439 30.439 29.422 1.017 RESID 19 (E): H 8.444 8.444 8.140 0.304 RESID 20 (L): N 120.001 120.001 121.260 -1.259 RESID 20 (L): HA 4.162 4.162 3.964 0.198 RESID 20 (L): CA 58.450 58.450 57.855 0.595 RESID 20 (L): H 8.403 8.403 8.683 -0.280 RESID 21 (A): N 119.822 119.822 121.844 -2.022 RESID 21 (A): HA 3.659 3.659 3.803 -0.144 RESID 21 (A): CA 54.808 54.808 54.825 -0.017 RESID 21 (A): CB 17.756 17.756 18.271 -0.515 RESID 21 (A): H 8.695 8.695 8.668 0.027 RESID 22 (A): N 117.186 117.186 120.443 -3.257 RESID 22 (A): HA 4.345 4.345 3.968 0.377 RESID 22 (A): CA 55.532 55.532 54.500 1.032 RESID 22 (A): CB 18.553 18.553 18.877 -0.324 RESID 22 (A): H 7.910 7.910 7.638 0.272 RESID 23 (L): N 118.505 118.505 118.809 -0.304 RESID 23 (L): HA 4.114 4.114 3.572 0.542 RESID 23 (L): CA 58.127 58.127 56.850 1.277 RESID 23 (L): H 7.609 7.609 7.958 -0.349 RESID 24 (L): N 114.492 114.492 118.320 -3.828 RESID 24 (L): HA 4.349 4.349 4.016 0.333 RESID 24 (L): CA 55.694 55.694 55.083 0.611 RESID 24 (L): H 7.513 7.513 8.839 -1.326 RESID 25 (E): N 114.844 114.844 119.915 -5.071 RESID 25 (E): HA 4.109 4.109 4.147 -0.038 RESID 25 (E): CA 58.233 58.233 57.257 0.976 RESID 25 (E): CB 27.893 27.893 29.379 -1.486 RESID 25 (E): H 8.108 8.108 8.046 0.062 RESID 26 (V): N 109.674 109.674 115.573 -5.899 RESID 26 (V): HA 4.833 4.833 4.413 0.420 RESID 26 (V): CA 58.343 58.343 60.136 -1.794 RESID 26 (V): H 8.075 8.075 7.153 0.922 RESID 27 (S): N 114.352 114.352 118.962 -4.610 RESID 27 (S): CB 63.110 63.110 63.794 -0.684 RESID 27 (S): H 8.735 8.735 8.639 0.096 RESID 28 (R): N 115.247 115.247 126.682 -11.435 RESID 28 (R): HA 3.822 3.822 4.034 -0.212 RESID 28 (R): CA 60.758 60.758 59.698 1.060 RESID 28 (R): CB 29.950 29.950 29.895 0.055 RESID 28 (R): H 8.326 8.326 8.982 -0.656 RESID 29 (Q): N 117.283 117.283 116.944 0.339 RESID 29 (Q): HA 4.262 4.262 4.013 0.249 RESID 29 (Q): CA 60.013 60.013 59.892 0.121 RESID 29 (Q): CB 28.468 28.468 27.718 0.750 RESID 29 (Q): H 8.929 8.929 8.847 0.082 RESID 30 (T): N 119.955 119.955 113.378 6.577 RESID 30 (T): HA 4.517 4.517 4.035 0.482 RESID 30 (T): CA 68.781 68.781 65.868 2.913 RESID 30 (T): CB 67.567 67.567 68.104 -0.537 RESID 30 (T): H 8.231 8.231 7.657 0.574 RESID 31 (I): N 118.777 118.777 121.265 -2.488 RESID 31 (I): HA 3.862 3.862 3.873 -0.011 RESID 31 (I): CA 61.929 61.929 62.354 -0.425 RESID 31 (I): CB 35.977 35.977 37.344 -1.367 RESID 31 (I): H 7.222 7.222 7.426 -0.204 RESID 32 (N): N 118.007 118.007 119.516 -1.509 RESID 32 (N): HA 4.434 4.434 4.357 0.076 RESID 32 (N): CA 58.052 58.052 56.554 1.498 RESID 32 (N): CB 40.081 40.081 38.350 1.731 RESID 32 (N): H 8.755 8.755 9.232 -0.477 RESID 33 (G): N 124.878 124.878 108.328 16.550 RESID 33 (G): H 8.751 8.751 8.135 0.616 RESID 34 (I): N 122.256 122.256 118.261 3.995 RESID 34 (I): HA 4.375 4.375 3.474 0.901 RESID 34 (I): CA 65.454 65.454 63.432 2.022 RESID 34 (I): CB 39.186 39.186 37.209 1.977 RESID 34 (I): H 8.307 8.307 8.228 0.079 RESID 35 (E): N 120.621 120.621 119.917 0.704 RESID 35 (E): HA 4.377 4.377 3.902 0.475 RESID 35 (E): CA 60.592 60.592 59.055 1.537 RESID 35 (E): CB 29.752 29.752 29.005 0.748 RESID 35 (E): H 8.709 8.709 8.709 0.000 RESID 36 (K): N 115.927 115.927 115.178 0.749 RESID 36 (K): HA 4.666 4.666 4.359 0.307 RESID 36 (K): CA 56.284 56.284 56.862 -0.578 RESID 36 (K): CB 32.839 32.839 33.141 -0.302 RESID 36 (K): H 8.188 8.188 7.707 0.481 RESID 37 (N): N 114.474 114.474 118.701 -4.227 RESID 37 (N): HA 4.797 4.797 4.027 0.770 RESID 37 (N): CA 55.434 55.434 52.258 3.175 RESID 37 (N): CB 37.804 37.804 38.062 -0.258 RESID 37 (N): H 8.301 8.301 8.382 -0.081 RESID 38 (K): N 115.022 115.022 118.521 -3.499 RESID 38 (K): HA 4.527 4.527 3.818 0.709 RESID 38 (K): CA 56.614 56.614 57.691 -1.077 RESID 38 (K): CB 34.086 34.086 32.277 1.809 RESID 38 (K): H 8.824 8.824 7.223 1.601 RESID 39 (Y): N 117.018 117.018 114.787 2.231 RESID 39 (Y): HA 4.773 4.773 4.336 0.437 RESID 39 (Y): CA 56.377 56.377 57.173 -0.796 RESID 39 (Y): H 7.161 7.161 6.441 0.720 RESID 40 (N): N 123.636 123.636 118.604 5.032 RESID 40 (N): CB 39.376 39.376 38.534 0.842 RESID 40 (N): H 8.967 8.967 8.600 0.367 RESID 41 (P): HA 3.953 3.953 4.395 -0.442 RESID 41 (P): CA 63.470 63.470 63.061 0.409 RESID 41 (P): CB 32.461 32.461 32.142 0.319 RESID 42 (S): N 125.765 125.765 117.057 8.708 RESID 42 (S): HA 4.634 4.634 4.283 0.351 RESID 42 (S): CA 58.198 58.198 59.079 -0.881 RESID 42 (S): H 8.170 8.170 8.486 -0.316 RESID 43 (L): N 120.617 120.617 126.411 -5.794 RESID 43 (L): HA 4.077 4.077 4.045 0.032 RESID 43 (L): CA 59.245 59.245 58.651 0.594 RESID 43 (L): H 9.385 9.385 8.943 0.442 RESID 44 (Q): N 115.972 115.972 118.629 -2.657 RESID 44 (Q): HA 3.798 3.798 4.115 -0.317 RESID 44 (Q): CA 60.872 60.872 59.009 1.863 RESID 44 (Q): CB 29.150 29.150 27.860 1.290 RESID 44 (Q): H 9.015 9.015 8.495 0.520 RESID 45 (L): N 119.443 119.443 119.936 -0.493 RESID 45 (L): HA 3.723 3.723 4.120 -0.397 RESID 45 (L): CA 54.862 54.862 57.214 -2.352 RESID 45 (L): H 8.192 8.192 7.847 0.345 RESID 46 (A): N 120.485 120.485 122.252 -1.767 RESID 46 (A): HA 4.123 4.123 3.879 0.244 RESID 46 (A): CA 56.485 56.485 55.279 1.206 RESID 46 (A): CB 20.741 20.741 18.270 2.470 RESID 46 (A): H 8.594 8.594 8.883 -0.289 RESID 47 (L): N 116.554 116.554 117.773 -1.219 RESID 47 (L): HA 4.275 4.275 3.782 0.493 RESID 47 (L): CA 58.401 58.401 58.581 -0.180 RESID 47 (L): H 8.824 8.824 8.721 0.103 RESID 48 (K): N 121.029 121.029 119.665 1.364 RESID 48 (K): HA 3.744 3.744 4.270 -0.526 RESID 48 (K): CA 60.727 60.727 59.271 1.456 RESID 48 (K): H 8.131 8.131 7.399 0.732 RESID 49 (I): N 120.454 120.454 119.916 0.538 RESID 49 (I): HA 3.737 3.737 3.991 -0.254 RESID 49 (I): CA 68.102 68.102 63.356 4.746 RESID 49 (I): H 8.885 8.885 8.080 0.805 RESID 50 (A): N 120.394 120.394 124.169 -3.775 RESID 50 (A): HA 4.176 4.176 4.198 -0.022 RESID 50 (A): CA 56.296 56.296 54.860 1.436 RESID 50 (A): CB 18.932 18.932 18.127 0.805 RESID 50 (A): H 8.280 8.280 8.772 -0.492 RESID 51 (Y): N 117.083 117.083 117.101 -0.018 RESID 51 (Y): HA 4.434 4.434 4.021 0.413 RESID 51 (Y): CA 62.296 62.296 61.852 0.444 RESID 51 (Y): H 8.250 8.250 8.226 0.024 RESID 52 (Y): N 118.569 118.569 114.970 3.599 RESID 52 (Y): HA 4.372 4.372 4.383 -0.011 RESID 52 (Y): CA 63.752 63.752 60.424 3.328 RESID 52 (Y): H 9.154 9.154 7.376 1.778 RESID 53 (L): N 115.465 115.465 121.540 -6.075 RESID 53 (L): HA 4.645 4.645 4.453 0.192 RESID 53 (L): CA 55.136 55.136 53.495 1.641 RESID 53 (L): H 8.506 8.506 8.951 -0.445 RESID 54 (N): N 122.105 122.105 124.874 -2.769 RESID 54 (N): HA 4.513 4.513 4.684 -0.171 RESID 54 (N): CA 54.655 54.655 54.306 0.348 RESID 54 (N): CB 38.485 38.485 37.289 1.196 RESID 54 (N): H 8.162 8.162 7.995 0.167 RESID 55 (T): N 114.942 114.942 116.220 -1.278 RESID 55 (T): HA 5.077 5.077 4.653 0.424 RESID 55 (T): CA 60.889 60.889 59.109 1.780 RESID 55 (T): CB 75.500 75.500 70.844 4.656 RESID 55 (T): H 8.340 8.340 8.076 0.264 RESID 56 (P): HA 4.642 4.642 4.415 0.227 RESID 56 (P): CA 63.276 63.276 62.444 0.832 RESID 56 (P): CB 32.235 32.235 32.278 -0.043 RESID 57 (L): HA 4.234 4.234 4.008 0.226 RESID 57 (L): CA 60.622 60.622 58.585 2.037 RESID 58 (E): N 123.079 123.079 118.396 4.683 RESID 58 (E): HA 4.825 4.825 4.249 0.576 RESID 58 (E): CA 59.809 59.809 59.539 0.270 RESID 58 (E): H 9.450 9.450 8.614 0.836 RESID 59 (D): N 117.677 117.677 116.994 0.683 RESID 59 (D): HA 4.653 4.653 4.481 0.172 RESID 59 (D): CA 56.625 56.625 56.467 0.158 RESID 59 (D): CB 40.891 40.891 40.846 0.045 RESID 59 (D): H 8.098 8.098 7.740 0.358 RESID 60 (I): N 119.506 119.506 113.607 5.899 RESID 60 (I): H 8.301 8.301 7.244 1.057 RESID 61 (F): N 115.913 115.913 120.511 -4.598 RESID 61 (F): H 8.611 8.611 7.419 1.192 RESID 62 (Q): N 116.558 116.558 122.320 -5.762 RESID 62 (Q): H 8.871 8.871 8.547 0.324 RESID 63 (W): N 125.624 125.624 128.396 -2.772 RESID 63 (W): H 9.578 9.578 8.744 0.834 RESID 64 (Q): N 127.215 127.215 125.031 2.184 RESID 64 (Q): CB 31.573 31.573 27.330 4.243 RESID 64 (Q): H 8.086 8.086 8.427 -0.341 RESID 65 (P): HA 4.773 4.773 4.053 0.720 RESID 65 (P): CA 62.800 62.800 63.272 -0.472 N HA C CA CB H RESID 3 (I): ----- 0.439 ----- -0.989 1.003 ----- RESID 4 (N): 6.275 ----- ----- ----- 0.117 1.373 RESID 6 (L): -3.191 -0.076 ----- 1.948 ----- -1.062 RESID 7 (K): -2.066 0.065 ----- 1.363 0.185 -0.444 RESID 8 (L): -3.187 0.217 ----- 0.863 0.806 0.006 RESID 9 (I): -0.723 0.260 ----- 0.065 0.999 -0.055 RESID 10 (R): -0.576 0.093 ----- 1.532 -0.827 0.517 RESID 11 (E): -2.052 0.126 ----- 1.481 0.803 1.014 RESID 12 (K): 2.813 0.210 ----- 1.323 0.543 0.660 RESID 13 (K): 0.555 0.113 ----- -0.472 -1.045 0.297 RESID 14 (K): -0.884 0.186 ----- 1.137 -0.660 0.404 RESID 15 (I): -1.571 0.389 ----- -0.160 2.555 0.138 RESID 16 (S): 1.972 0.020 ----- 0.279 ----- -0.112 RESID 17 (Q): -3.147 -0.034 ----- 2.793 1.803 0.687 RESID 18 (S): -1.920 ----- ----- ----- ----- 0.648 RESID 19 (E): 1.734 0.142 ----- 0.445 1.017 0.304 RESID 20 (L): -1.259 0.198 ----- 0.595 ----- -0.280 RESID 21 (A): -2.022 -0.144 ----- -0.017 -0.515 0.027 RESID 22 (A): -3.257 0.377 ----- 1.032 -0.324 0.272 RESID 23 (L): -0.304 0.542 ----- 1.277 ----- -0.349 RESID 24 (L): -3.828 0.333 ----- 0.611 ----- -1.326 RESID 25 (E): -5.071 -0.038 ----- 0.976 -1.486 0.062 RESID 26 (V): -5.899 0.420 ----- -1.794 ----- 0.922 RESID 27 (S): -4.610 ----- ----- ----- -0.684 0.096 RESID 28 (R): -11.435 -0.212 ----- 1.060 0.055 -0.656 RESID 29 (Q): 0.339 0.249 ----- 0.121 0.750 0.082 RESID 30 (T): 6.577 0.482 ----- 2.913 -0.537 0.574 RESID 31 (I): -2.488 -0.011 ----- -0.425 -1.367 -0.204 RESID 32 (N): -1.509 0.076 ----- 1.498 1.731 -0.477 RESID 33 (G): 16.550 ----- ----- ----- ----- 0.616 RESID 34 (I): 3.995 0.901 ----- 2.022 1.977 0.079 RESID 35 (E): 0.704 0.475 ----- 1.537 0.748 0.000 RESID 36 (K): 0.749 0.307 ----- -0.578 -0.302 0.481 RESID 37 (N): -4.227 0.770 ----- 3.175 -0.258 -0.081 RESID 38 (K): -3.499 0.709 ----- -1.077 1.809 1.601 RESID 39 (Y): 2.231 0.437 ----- -0.796 ----- 0.720 RESID 40 (N): 5.032 ----- ----- ----- 0.842 0.367 RESID 41 (P): ----- -0.442 ----- 0.409 0.319 ----- RESID 42 (S): 8.708 0.351 ----- -0.881 ----- -0.316 RESID 43 (L): -5.794 0.032 ----- 0.594 ----- 0.442 RESID 44 (Q): -2.657 -0.317 ----- 1.863 1.290 0.520 RESID 45 (L): -0.493 -0.397 ----- -2.352 ----- 0.345 RESID 46 (A): -1.767 0.244 ----- 1.206 2.470 -0.289 RESID 47 (L): -1.219 0.493 ----- -0.180 ----- 0.103 RESID 48 (K): 1.364 -0.526 ----- 1.456 ----- 0.732 RESID 49 (I): 0.538 -0.254 ----- 4.746 ----- 0.805 RESID 50 (A): -3.775 -0.022 ----- 1.436 0.805 -0.492 RESID 51 (Y): -0.018 0.413 ----- 0.444 ----- 0.024 RESID 52 (Y): 3.599 -0.011 ----- 3.328 ----- 1.778 RESID 53 (L): -6.075 0.192 ----- 1.641 ----- -0.445 RESID 54 (N): -2.769 -0.171 ----- 0.348 1.196 0.167 RESID 55 (T): -1.278 0.424 ----- 1.780 4.656 0.264 RESID 56 (P): ----- 0.227 ----- 0.832 -0.043 ----- RESID 57 (L): ----- 0.226 ----- 2.037 ----- ----- RESID 58 (E): 4.683 0.576 ----- 0.270 ----- 0.836 RESID 59 (D): 0.683 0.172 ----- 0.158 0.045 0.358 RESID 60 (I): 5.899 ----- ----- ----- ----- 1.057 RESID 61 (F): -4.598 ----- ----- ----- ----- 1.192 RESID 62 (Q): -5.762 ----- ----- ----- ----- 0.324 RESID 63 (W): -2.772 ----- ----- ----- ----- 0.834 RESID 64 (Q): 2.184 ----- ----- ----- 4.243 -0.341 RESID 65 (P): ----- 0.720 ----- -0.472 ----- ----- DATA CS_STAT_INFO N RMS: 4.292 ppm Count: 58 Average Difference: 0.526 +/- 4.297 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 52 Average Difference: -0.191 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.535 ppm Count: 52 Average Difference: -0.815 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.525 ppm Count: 38 Average Difference: -0.708 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 58 Average Difference: -0.275 +/- 0.606 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 120.555 2.468 RESID 2 (I): CB 39.932 39.932 35.217 4.715 RESID 2 (I): H 9.262 9.262 8.584 0.678 RESID 3 (I): HA 4.562 4.562 3.645 0.917 RESID 3 (I): CA 60.783 60.783 64.179 -3.396 RESID 3 (I): CB 39.555 39.555 36.286 3.268 RESID 4 (N): N 124.021 124.021 116.704 7.317 RESID 4 (N): CB 40.713 40.713 39.903 0.810 RESID 4 (N): H 9.186 9.186 8.828 0.358 RESID 6 (L): N 120.649 120.649 122.351 -1.702 RESID 6 (L): HA 3.847 3.847 3.969 -0.122 RESID 6 (L): CA 60.599 60.599 57.383 3.216 RESID 6 (L): H 8.665 8.665 8.579 0.086 RESID 7 (K): N 118.177 118.177 120.203 -2.026 RESID 7 (K): HA 3.995 3.995 3.916 0.079 RESID 7 (K): CA 61.306 61.306 59.566 1.740 RESID 7 (K): CB 32.434 32.434 32.179 0.254 RESID 7 (K): H 9.035 9.035 9.201 -0.166 RESID 8 (L): N 116.322 116.322 117.741 -1.419 RESID 8 (L): HA 4.253 4.253 4.033 0.220 RESID 8 (L): CA 58.290 58.290 57.366 0.924 RESID 8 (L): CB 42.759 42.759 42.153 0.606 RESID 8 (L): H 7.806 7.806 7.562 0.244 RESID 9 (I): N 119.138 119.138 114.991 4.147 RESID 9 (I): HA 3.977 3.977 3.813 0.164 RESID 9 (I): CA 63.858 63.858 63.563 0.295 RESID 9 (I): CB 37.684 37.684 37.431 0.253 RESID 9 (I): H 8.302 8.302 7.466 0.836 RESID 10 (R): N 120.186 120.186 120.574 -0.388 RESID 10 (R): HA 3.953 3.953 4.018 -0.065 RESID 10 (R): CA 61.668 61.668 59.583 2.085 RESID 10 (R): CB 29.394 29.394 29.949 -0.555 RESID 10 (R): H 9.354 9.354 8.075 1.279 RESID 11 (E): N 115.814 115.814 117.353 -1.539 RESID 11 (E): HA 4.264 4.264 4.106 0.158 RESID 11 (E): CA 60.286 60.286 59.014 1.272 RESID 11 (E): CB 29.814 29.814 28.762 1.052 RESID 11 (E): H 8.795 8.795 8.195 0.600 RESID 12 (K): N 122.969 122.969 119.747 3.222 RESID 12 (K): HA 4.286 4.286 4.097 0.189 RESID 12 (K): CA 60.217 60.217 58.674 1.543 RESID 12 (K): CB 32.898 32.898 32.172 0.726 RESID 12 (K): H 8.338 8.338 7.520 0.818 RESID 13 (K): N 116.324 116.324 116.953 -0.629 RESID 13 (K): HA 4.375 4.375 4.240 0.135 RESID 13 (K): CA 55.931 55.931 55.807 0.124 RESID 13 (K): CB 31.753 31.753 32.626 -0.873 RESID 13 (K): H 7.863 7.863 7.522 0.341 RESID 14 (K): N 115.342 115.342 117.020 -1.678 RESID 14 (K): HA 4.108 4.108 3.927 0.181 RESID 14 (K): CA 58.054 58.054 56.847 1.207 RESID 14 (K): CB 29.048 29.048 29.117 -0.069 RESID 14 (K): H 8.153 8.153 7.980 0.173 RESID 15 (I): N 118.356 118.356 120.190 -1.834 RESID 15 (I): HA 4.697 4.697 4.386 0.311 RESID 15 (I): CA 60.680 60.680 61.318 -0.638 RESID 15 (I): CB 41.559 41.559 38.693 2.866 RESID 15 (I): H 7.656 7.656 7.581 0.075 RESID 16 (S): N 125.139 125.139 122.718 2.421 RESID 16 (S): HA 4.634 4.634 4.649 -0.015 RESID 16 (S): CA 57.781 57.781 57.808 -0.027 RESID 16 (S): H 9.563 9.563 8.592 0.971 RESID 17 (Q): N 120.188 120.188 123.450 -3.262 RESID 17 (Q): HA 3.942 3.942 3.944 -0.002 RESID 17 (Q): CA 62.662 62.662 59.126 3.537 RESID 17 (Q): CB 29.744 29.744 27.249 2.495 RESID 17 (Q): H 9.638 9.638 8.955 0.683 RESID 18 (S): N 113.031 113.031 115.432 -2.401 RESID 18 (S): H 9.094 9.094 8.663 0.431 RESID 19 (E): N 124.044 124.044 122.635 1.409 RESID 19 (E): HA 4.245 4.245 3.994 0.251 RESID 19 (E): CA 59.409 59.409 59.014 0.395 RESID 19 (E): CB 30.439 30.439 29.462 0.977 RESID 19 (E): H 8.444 8.444 8.178 0.266 RESID 20 (L): N 120.001 120.001 120.411 -0.410 RESID 20 (L): HA 4.162 4.162 4.019 0.143 RESID 20 (L): CA 58.450 58.450 57.752 0.699 RESID 20 (L): H 8.403 8.403 8.474 -0.071 RESID 21 (A): N 119.822 119.822 121.656 -1.834 RESID 21 (A): HA 3.659 3.659 3.991 -0.332 RESID 21 (A): CA 54.808 54.808 54.807 0.001 RESID 21 (A): CB 17.756 17.756 18.056 -0.300 RESID 21 (A): H 8.695 8.695 8.664 0.031 RESID 22 (A): N 117.186 117.186 121.273 -4.087 RESID 22 (A): HA 4.345 4.345 3.913 0.432 RESID 22 (A): CA 55.532 55.532 54.334 1.198 RESID 22 (A): CB 18.553 18.553 17.893 0.660 RESID 22 (A): H 7.910 7.910 8.341 -0.431 RESID 23 (L): N 118.505 118.505 117.736 0.769 RESID 23 (L): HA 4.114 4.114 3.919 0.195 RESID 23 (L): CA 58.127 58.127 56.944 1.183 RESID 23 (L): H 7.609 7.609 7.198 0.411 RESID 24 (L): N 114.492 114.492 116.098 -1.606 RESID 24 (L): HA 4.349 4.349 4.212 0.137 RESID 24 (L): CA 55.694 55.694 54.660 1.034 RESID 24 (L): H 7.513 7.513 7.877 -0.364 RESID 25 (E): N 114.844 114.844 117.338 -2.494 RESID 25 (E): HA 4.109 4.109 4.105 0.004 RESID 25 (E): CA 58.233 58.233 57.878 0.355 RESID 25 (E): CB 27.893 27.893 29.658 -1.765 RESID 25 (E): H 8.108 8.108 7.708 0.400 RESID 26 (V): N 109.674 109.674 115.322 -5.648 RESID 26 (V): HA 4.833 4.833 4.292 0.541 RESID 26 (V): CA 58.343 58.343 59.893 -1.550 RESID 26 (V): H 8.075 8.075 7.213 0.862 RESID 27 (S): N 114.352 114.352 117.467 -3.115 RESID 27 (S): CB 63.110 63.110 63.263 -0.153 RESID 27 (S): H 8.735 8.735 8.358 0.377 RESID 28 (R): N 115.247 115.247 128.042 -12.795 RESID 28 (R): HA 3.822 3.822 3.949 -0.127 RESID 28 (R): CA 60.758 60.758 60.226 0.532 RESID 28 (R): CB 29.950 29.950 30.107 -0.157 RESID 28 (R): H 8.326 8.326 8.976 -0.650 RESID 29 (Q): N 117.283 117.283 117.771 -0.488 RESID 29 (Q): HA 4.262 4.262 4.063 0.199 RESID 29 (Q): CA 60.013 60.013 58.904 1.109 RESID 29 (Q): CB 28.468 28.468 27.913 0.555 RESID 29 (Q): H 8.929 8.929 8.766 0.163 RESID 30 (T): N 119.955 119.955 117.770 2.185 RESID 30 (T): HA 4.517 4.517 4.008 0.509 RESID 30 (T): CA 68.781 68.781 66.291 2.490 RESID 30 (T): CB 67.567 67.567 68.555 -0.988 RESID 30 (T): H 8.231 8.231 7.732 0.499 RESID 31 (I): N 118.777 118.777 121.336 -2.559 RESID 31 (I): HA 3.862 3.862 3.734 0.128 RESID 31 (I): CA 61.929 61.929 63.584 -1.655 RESID 31 (I): CB 35.977 35.977 37.987 -2.010 RESID 31 (I): H 7.222 7.222 8.624 -1.402 RESID 32 (N): N 118.007 118.007 118.056 -0.049 RESID 32 (N): HA 4.434 4.434 4.437 -0.003 RESID 32 (N): CA 58.052 58.052 55.291 2.761 RESID 32 (N): CB 40.081 40.081 38.115 1.966 RESID 32 (N): H 8.755 8.755 7.877 0.878 RESID 33 (G): N 124.878 124.878 107.424 17.454 RESID 33 (G): H 8.751 8.751 7.701 1.050 RESID 34 (I): N 122.256 122.256 121.039 1.217 RESID 34 (I): HA 4.375 4.375 3.693 0.682 RESID 34 (I): CA 65.454 65.454 64.463 0.991 RESID 34 (I): CB 39.186 39.186 37.973 1.213 RESID 34 (I): H 8.307 8.307 8.391 -0.084 RESID 35 (E): N 120.621 120.621 119.975 0.646 RESID 35 (E): HA 4.377 4.377 3.964 0.413 RESID 35 (E): CA 60.592 60.592 60.154 0.438 RESID 35 (E): CB 29.752 29.752 28.811 0.941 RESID 35 (E): H 8.709 8.709 8.769 -0.060 RESID 36 (K): N 115.927 115.927 116.085 -0.158 RESID 36 (K): HA 4.666 4.666 4.058 0.608 RESID 36 (K): CA 56.284 56.284 58.290 -2.006 RESID 36 (K): CB 32.839 32.839 31.730 1.109 RESID 36 (K): H 8.188 8.188 7.750 0.438 RESID 37 (N): N 114.474 114.474 117.586 -3.112 RESID 37 (N): HA 4.797 4.797 4.555 0.242 RESID 37 (N): CA 55.434 55.434 55.174 0.260 RESID 37 (N): CB 37.804 37.804 39.014 -1.210 RESID 37 (N): H 8.301 8.301 8.174 0.127 RESID 38 (K): N 115.022 115.022 118.959 -3.937 RESID 38 (K): HA 4.527 4.527 4.095 0.432 RESID 38 (K): CA 56.614 56.614 58.836 -2.222 RESID 38 (K): CB 34.086 34.086 32.995 1.091 RESID 38 (K): H 8.824 8.824 8.245 0.579 RESID 39 (Y): N 117.018 117.018 118.254 -1.236 RESID 39 (Y): HA 4.773 4.773 4.362 0.411 RESID 39 (Y): CA 56.377 56.377 58.160 -1.782 RESID 39 (Y): H 7.161 7.161 8.578 -1.417 RESID 40 (N): N 123.636 123.636 118.781 4.855 RESID 40 (N): CB 39.376 39.376 37.726 1.650 RESID 40 (N): H 8.967 8.967 8.529 0.438 RESID 41 (P): HA 3.953 3.953 4.601 -0.648 RESID 41 (P): CA 63.470 63.470 63.374 0.096 RESID 41 (P): CB 32.461 32.461 32.171 0.290 RESID 42 (S): N 125.765 125.765 119.903 5.862 RESID 42 (S): HA 4.634 4.634 4.517 0.117 RESID 42 (S): CA 58.198 58.198 57.550 0.648 RESID 42 (S): H 8.170 8.170 8.218 -0.048 RESID 43 (L): N 120.617 120.617 125.813 -5.196 RESID 43 (L): HA 4.077 4.077 4.006 0.071 RESID 43 (L): CA 59.245 59.245 58.786 0.459 RESID 43 (L): H 9.385 9.385 8.939 0.446 RESID 44 (Q): N 115.972 115.972 118.524 -2.552 RESID 44 (Q): HA 3.798 3.798 4.002 -0.204 RESID 44 (Q): CA 60.872 60.872 59.421 1.451 RESID 44 (Q): CB 29.150 29.150 27.711 1.439 RESID 44 (Q): H 9.015 9.015 8.706 0.309 RESID 45 (L): N 119.443 119.443 120.201 -0.758 RESID 45 (L): HA 3.723 3.723 4.107 -0.384 RESID 45 (L): CA 54.862 54.862 57.278 -2.416 RESID 45 (L): H 8.192 8.192 7.982 0.210 RESID 46 (A): N 120.485 120.485 122.303 -1.818 RESID 46 (A): HA 4.123 4.123 3.962 0.161 RESID 46 (A): CA 56.485 56.485 55.097 1.388 RESID 46 (A): CB 20.741 20.741 18.439 2.302 RESID 46 (A): H 8.594 8.594 8.436 0.158 RESID 47 (L): N 116.554 116.554 118.522 -1.968 RESID 47 (L): HA 4.275 4.275 3.482 0.793 RESID 47 (L): CA 58.401 58.401 57.790 0.611 RESID 47 (L): H 8.824 8.824 9.019 -0.195 RESID 48 (K): N 121.029 121.029 119.030 1.999 RESID 48 (K): HA 3.744 3.744 3.738 0.006 RESID 48 (K): CA 60.727 60.727 59.244 1.483 RESID 48 (K): H 8.131 8.131 7.122 1.009 RESID 49 (I): N 120.454 120.454 119.385 1.069 RESID 49 (I): HA 3.737 3.737 3.844 -0.107 RESID 49 (I): CA 68.102 68.102 62.829 5.273 RESID 49 (I): H 8.885 8.885 7.150 1.735 RESID 50 (A): N 120.394 120.394 123.395 -3.001 RESID 50 (A): HA 4.176 4.176 3.988 0.188 RESID 50 (A): CA 56.296 56.296 54.779 1.517 RESID 50 (A): CB 18.932 18.932 18.430 0.502 RESID 50 (A): H 8.280 8.280 8.333 -0.053 RESID 51 (Y): N 117.083 117.083 116.421 0.662 RESID 51 (Y): HA 4.434 4.434 4.146 0.288 RESID 51 (Y): CA 62.296 62.296 60.822 1.474 RESID 51 (Y): H 8.250 8.250 8.027 0.223 RESID 52 (Y): N 118.569 118.569 118.060 0.509 RESID 52 (Y): HA 4.372 4.372 4.305 0.067 RESID 52 (Y): CA 63.752 63.752 59.694 4.058 RESID 52 (Y): H 9.154 9.154 7.642 1.512 RESID 53 (L): N 115.465 115.465 120.652 -5.187 RESID 53 (L): HA 4.645 4.645 4.302 0.343 RESID 53 (L): CA 55.136 55.136 55.162 -0.026 RESID 53 (L): H 8.506 8.506 8.113 0.393 RESID 54 (N): N 122.105 122.105 120.873 1.232 RESID 54 (N): HA 4.513 4.513 4.602 -0.089 RESID 54 (N): CA 54.655 54.655 53.346 1.308 RESID 54 (N): CB 38.485 38.485 38.850 -0.365 RESID 54 (N): H 8.162 8.162 8.653 -0.491 RESID 55 (T): N 114.942 114.942 114.549 0.393 RESID 55 (T): HA 5.077 5.077 4.594 0.483 RESID 55 (T): CA 60.889 60.889 59.518 1.371 RESID 55 (T): CB 75.500 75.500 69.740 5.761 RESID 55 (T): H 8.340 8.340 7.747 0.593 RESID 56 (P): HA 4.642 4.642 4.538 0.104 RESID 56 (P): CA 63.276 63.276 62.287 0.989 RESID 56 (P): CB 32.235 32.235 32.689 -0.454 RESID 57 (L): HA 4.234 4.234 3.910 0.324 RESID 57 (L): CA 60.622 60.622 58.330 2.292 RESID 58 (E): N 123.079 123.079 119.240 3.839 RESID 58 (E): HA 4.825 4.825 4.188 0.637 RESID 58 (E): CA 59.809 59.809 59.453 0.356 RESID 58 (E): H 9.450 9.450 8.895 0.555 RESID 59 (D): N 117.677 117.677 120.263 -2.586 RESID 59 (D): HA 4.653 4.653 4.310 0.343 RESID 59 (D): CA 56.625 56.625 56.873 -0.248 RESID 59 (D): CB 40.891 40.891 40.364 0.527 RESID 59 (D): H 8.098 8.098 7.799 0.299 RESID 60 (I): N 119.506 119.506 114.711 4.795 RESID 60 (I): H 8.301 8.301 8.502 -0.201 RESID 61 (F): N 115.913 115.913 117.491 -1.578 RESID 61 (F): H 8.611 8.611 7.463 1.148 RESID 62 (Q): N 116.558 116.558 118.989 -2.431 RESID 62 (Q): H 8.871 8.871 7.179 1.692 RESID 63 (W): N 125.624 125.624 121.996 3.628 RESID 63 (W): H 9.578 9.578 7.586 1.992 RESID 64 (Q): N 127.215 127.215 120.949 6.266 RESID 64 (Q): CB 31.573 31.573 27.298 4.275 RESID 64 (Q): H 8.086 8.086 8.509 -0.423 RESID 65 (P): HA 4.773 4.773 4.499 0.274 RESID 65 (P): CA 62.800 62.800 63.420 -0.620 N HA C CA CB H RESID 3 (I): ----- 0.917 ----- -3.396 3.268 ----- RESID 4 (N): 7.317 ----- ----- ----- 0.810 0.358 RESID 6 (L): -1.702 -0.122 ----- 3.216 ----- 0.086 RESID 7 (K): -2.026 0.079 ----- 1.740 0.254 -0.166 RESID 8 (L): -1.419 0.220 ----- 0.924 0.606 0.244 RESID 9 (I): 4.147 0.164 ----- 0.295 0.253 0.836 RESID 10 (R): -0.388 -0.065 ----- 2.085 -0.555 1.279 RESID 11 (E): -1.539 0.158 ----- 1.272 1.052 0.600 RESID 12 (K): 3.222 0.189 ----- 1.543 0.726 0.818 RESID 13 (K): -0.629 0.135 ----- 0.124 -0.873 0.341 RESID 14 (K): -1.678 0.181 ----- 1.207 -0.069 0.173 RESID 15 (I): -1.834 0.311 ----- -0.638 2.866 0.075 RESID 16 (S): 2.421 -0.015 ----- -0.027 ----- 0.971 RESID 17 (Q): -3.262 -0.002 ----- 3.537 2.495 0.683 RESID 18 (S): -2.401 ----- ----- ----- ----- 0.431 RESID 19 (E): 1.409 0.251 ----- 0.395 0.977 0.266 RESID 20 (L): -0.410 0.143 ----- 0.699 ----- -0.071 RESID 21 (A): -1.834 -0.332 ----- 0.001 -0.300 0.031 RESID 22 (A): -4.087 0.432 ----- 1.198 0.660 -0.431 RESID 23 (L): 0.769 0.195 ----- 1.183 ----- 0.411 RESID 24 (L): -1.606 0.137 ----- 1.034 ----- -0.364 RESID 25 (E): -2.494 0.004 ----- 0.355 -1.765 0.400 RESID 26 (V): -5.648 0.541 ----- -1.550 ----- 0.862 RESID 27 (S): -3.115 ----- ----- ----- -0.153 0.377 RESID 28 (R): -12.795 -0.127 ----- 0.532 -0.157 -0.650 RESID 29 (Q): -0.488 0.199 ----- 1.109 0.555 0.163 RESID 30 (T): 2.185 0.509 ----- 2.490 -0.988 0.499 RESID 31 (I): -2.559 0.128 ----- -1.655 -2.010 -1.402 RESID 32 (N): -0.049 -0.003 ----- 2.761 1.966 0.878 RESID 33 (G): 17.454 ----- ----- ----- ----- 1.050 RESID 34 (I): 1.217 0.682 ----- 0.991 1.213 -0.084 RESID 35 (E): 0.646 0.413 ----- 0.438 0.941 -0.060 RESID 36 (K): -0.158 0.608 ----- -2.006 1.109 0.438 RESID 37 (N): -3.112 0.242 ----- 0.260 -1.210 0.127 RESID 38 (K): -3.937 0.432 ----- -2.222 1.091 0.579 RESID 39 (Y): -1.236 0.411 ----- -1.782 ----- -1.417 RESID 40 (N): 4.855 ----- ----- ----- 1.650 0.438 RESID 41 (P): ----- -0.648 ----- 0.096 0.290 ----- RESID 42 (S): 5.862 0.117 ----- 0.648 ----- -0.048 RESID 43 (L): -5.196 0.071 ----- 0.459 ----- 0.446 RESID 44 (Q): -2.552 -0.204 ----- 1.451 1.439 0.309 RESID 45 (L): -0.758 -0.384 ----- -2.416 ----- 0.210 RESID 46 (A): -1.818 0.161 ----- 1.388 2.302 0.158 RESID 47 (L): -1.968 0.793 ----- 0.611 ----- -0.195 RESID 48 (K): 1.999 0.006 ----- 1.483 ----- 1.009 RESID 49 (I): 1.069 -0.107 ----- 5.273 ----- 1.735 RESID 50 (A): -3.001 0.188 ----- 1.517 0.502 -0.053 RESID 51 (Y): 0.662 0.288 ----- 1.474 ----- 0.223 RESID 52 (Y): 0.509 0.067 ----- 4.058 ----- 1.512 RESID 53 (L): -5.187 0.343 ----- -0.026 ----- 0.393 RESID 54 (N): 1.232 -0.089 ----- 1.308 -0.365 -0.491 RESID 55 (T): 0.393 0.483 ----- 1.371 5.761 0.593 RESID 56 (P): ----- 0.104 ----- 0.989 -0.454 ----- RESID 57 (L): ----- 0.324 ----- 2.292 ----- ----- RESID 58 (E): 3.839 0.637 ----- 0.356 ----- 0.555 RESID 59 (D): -2.586 0.343 ----- -0.248 0.527 0.299 RESID 60 (I): 4.795 ----- ----- ----- ----- -0.201 RESID 61 (F): -1.578 ----- ----- ----- ----- 1.148 RESID 62 (Q): -2.431 ----- ----- ----- ----- 1.692 RESID 63 (W): 3.628 ----- ----- ----- ----- 1.992 RESID 64 (Q): 6.266 ----- ----- ----- 4.275 -0.423 RESID 65 (P): ----- 0.274 ----- -0.620 ----- ----- DATA CS_STAT_INFO N RMS: 4.062 ppm Count: 58 Average Difference: 0.157 +/- 4.095 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 52 Average Difference: -0.188 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.750 ppm Count: 52 Average Difference: -0.723 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 1.876 ppm Count: 38 Average Difference: -0.879 +/- 1.680 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 58 Average Difference: -0.350 +/- 0.647 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 120.016 3.007 RESID 2 (I): CB 39.932 39.932 35.275 4.657 RESID 2 (I): H 9.262 9.262 8.137 1.125 RESID 3 (I): HA 4.562 4.562 3.978 0.584 RESID 3 (I): CA 60.783 60.783 60.542 0.241 RESID 3 (I): CB 39.555 39.555 38.274 1.281 RESID 4 (N): N 124.021 124.021 125.403 -1.382 RESID 4 (N): CB 40.713 40.713 38.188 2.525 RESID 4 (N): H 9.186 9.186 8.907 0.279 RESID 6 (L): N 120.649 120.649 125.091 -4.442 RESID 6 (L): HA 3.847 3.847 3.878 -0.031 RESID 6 (L): CA 60.599 60.599 57.858 2.741 RESID 6 (L): H 8.665 8.665 8.002 0.663 RESID 7 (K): N 118.177 118.177 120.363 -2.186 RESID 7 (K): HA 3.995 3.995 3.976 0.019 RESID 7 (K): CA 61.306 61.306 58.987 2.319 RESID 7 (K): CB 32.434 32.434 31.247 1.188 RESID 7 (K): H 9.035 9.035 7.805 1.230 RESID 8 (L): N 116.322 116.322 119.235 -2.913 RESID 8 (L): HA 4.253 4.253 3.999 0.254 RESID 8 (L): CA 58.290 58.290 57.614 0.676 RESID 8 (L): CB 42.759 42.759 41.708 1.051 RESID 8 (L): H 7.806 7.806 8.976 -1.170 RESID 9 (I): N 119.138 119.138 119.437 -0.299 RESID 9 (I): HA 3.977 3.977 3.655 0.322 RESID 9 (I): CA 63.858 63.858 63.666 0.192 RESID 9 (I): CB 37.684 37.684 36.152 1.532 RESID 9 (I): H 8.302 8.302 7.467 0.835 RESID 10 (R): N 120.186 120.186 120.016 0.170 RESID 10 (R): HA 3.953 3.953 3.944 0.009 RESID 10 (R): CA 61.668 61.668 60.144 1.524 RESID 10 (R): CB 29.394 29.394 29.866 -0.472 RESID 10 (R): H 9.354 9.354 8.589 0.765 RESID 11 (E): N 115.814 115.814 118.667 -2.853 RESID 11 (E): HA 4.264 4.264 4.134 0.130 RESID 11 (E): CA 60.286 60.286 58.596 1.690 RESID 11 (E): CB 29.814 29.814 28.922 0.892 RESID 11 (E): H 8.795 8.795 8.085 0.710 RESID 12 (K): N 122.969 122.969 120.584 2.385 RESID 12 (K): HA 4.286 4.286 4.067 0.219 RESID 12 (K): CA 60.217 60.217 58.962 1.255 RESID 12 (K): CB 32.898 32.898 32.469 0.428 RESID 12 (K): H 8.338 8.338 8.232 0.106 RESID 13 (K): N 116.324 116.324 115.524 0.800 RESID 13 (K): HA 4.375 4.375 4.256 0.119 RESID 13 (K): CA 55.931 55.931 55.615 0.316 RESID 13 (K): CB 31.753 31.753 32.366 -0.613 RESID 13 (K): H 7.863 7.863 8.121 -0.258 RESID 14 (K): N 115.342 115.342 116.797 -1.455 RESID 14 (K): HA 4.108 4.108 3.870 0.238 RESID 14 (K): CA 58.054 58.054 56.881 1.173 RESID 14 (K): CB 29.048 29.048 29.579 -0.531 RESID 14 (K): H 8.153 8.153 7.580 0.573 RESID 15 (I): N 118.356 118.356 120.697 -2.341 RESID 15 (I): HA 4.697 4.697 4.205 0.492 RESID 15 (I): CA 60.680 60.680 60.834 -0.154 RESID 15 (I): CB 41.559 41.559 38.932 2.627 RESID 15 (I): H 7.656 7.656 7.621 0.035 RESID 16 (S): N 125.139 125.139 122.659 2.480 RESID 16 (S): HA 4.634 4.634 4.454 0.180 RESID 16 (S): CA 57.781 57.781 57.512 0.269 RESID 16 (S): H 9.563 9.563 8.698 0.865 RESID 17 (Q): N 120.188 120.188 122.397 -2.209 RESID 17 (Q): HA 3.942 3.942 3.982 -0.040 RESID 17 (Q): CA 62.662 62.662 60.013 2.649 RESID 17 (Q): CB 29.744 29.744 28.343 1.401 RESID 17 (Q): H 9.638 9.638 9.007 0.631 RESID 18 (S): N 113.031 113.031 115.000 -1.969 RESID 18 (S): H 9.094 9.094 8.437 0.657 RESID 19 (E): N 124.044 124.044 121.386 2.658 RESID 19 (E): HA 4.245 4.245 4.231 0.014 RESID 19 (E): CA 59.409 59.409 59.041 0.368 RESID 19 (E): CB 30.439 30.439 29.191 1.248 RESID 19 (E): H 8.444 8.444 8.208 0.236 RESID 20 (L): N 120.001 120.001 120.965 -0.964 RESID 20 (L): HA 4.162 4.162 4.001 0.161 RESID 20 (L): CA 58.450 58.450 57.508 0.942 RESID 20 (L): H 8.403 8.403 8.459 -0.056 RESID 21 (A): N 119.822 119.822 121.224 -1.402 RESID 21 (A): HA 3.659 3.659 3.973 -0.314 RESID 21 (A): CA 54.808 54.808 54.742 0.066 RESID 21 (A): CB 17.756 17.756 17.903 -0.147 RESID 21 (A): H 8.695 8.695 8.779 -0.084 RESID 22 (A): N 117.186 117.186 121.934 -4.748 RESID 22 (A): HA 4.345 4.345 4.024 0.321 RESID 22 (A): CA 55.532 55.532 54.589 0.943 RESID 22 (A): CB 18.553 18.553 18.157 0.396 RESID 22 (A): H 7.910 7.910 7.997 -0.087 RESID 23 (L): N 118.505 118.505 117.347 1.158 RESID 23 (L): HA 4.114 4.114 3.781 0.333 RESID 23 (L): CA 58.127 58.127 56.825 1.302 RESID 23 (L): H 7.609 7.609 7.363 0.246 RESID 24 (L): N 114.492 114.492 116.547 -2.055 RESID 24 (L): HA 4.349 4.349 4.131 0.218 RESID 24 (L): CA 55.694 55.694 54.527 1.167 RESID 24 (L): H 7.513 7.513 7.714 -0.201 RESID 25 (E): N 114.844 114.844 118.656 -3.812 RESID 25 (E): HA 4.109 4.109 4.027 0.082 RESID 25 (E): CA 58.233 58.233 57.872 0.361 RESID 25 (E): CB 27.893 27.893 29.343 -1.450 RESID 25 (E): H 8.108 8.108 7.724 0.384 RESID 26 (V): N 109.674 109.674 115.963 -6.289 RESID 26 (V): HA 4.833 4.833 4.363 0.470 RESID 26 (V): CA 58.343 58.343 59.911 -1.568 RESID 26 (V): H 8.075 8.075 7.200 0.875 RESID 27 (S): N 114.352 114.352 117.397 -3.045 RESID 27 (S): CB 63.110 63.110 63.054 0.056 RESID 27 (S): H 8.735 8.735 8.312 0.423 RESID 28 (R): N 115.247 115.247 126.351 -11.104 RESID 28 (R): HA 3.822 3.822 4.198 -0.376 RESID 28 (R): CA 60.758 60.758 58.224 2.534 RESID 28 (R): CB 29.950 29.950 29.675 0.275 RESID 28 (R): H 8.326 8.326 8.777 -0.451 RESID 29 (Q): N 117.283 117.283 118.973 -1.690 RESID 29 (Q): HA 4.262 4.262 4.034 0.228 RESID 29 (Q): CA 60.013 60.013 59.358 0.655 RESID 29 (Q): CB 28.468 28.468 27.951 0.517 RESID 29 (Q): H 8.929 8.929 8.901 0.028 RESID 30 (T): N 119.955 119.955 112.867 7.088 RESID 30 (T): HA 4.517 4.517 4.018 0.499 RESID 30 (T): CA 68.781 68.781 65.255 3.526 RESID 30 (T): CB 67.567 67.567 68.243 -0.676 RESID 30 (T): H 8.231 8.231 8.128 0.103 RESID 31 (I): N 118.777 118.777 120.901 -2.124 RESID 31 (I): HA 3.862 3.862 3.869 -0.007 RESID 31 (I): CA 61.929 61.929 63.142 -1.213 RESID 31 (I): CB 35.977 35.977 38.062 -2.085 RESID 31 (I): H 7.222 7.222 7.416 -0.194 RESID 32 (N): N 118.007 118.007 119.520 -1.513 RESID 32 (N): HA 4.434 4.434 4.409 0.025 RESID 32 (N): CA 58.052 58.052 55.895 2.157 RESID 32 (N): CB 40.081 40.081 38.214 1.867 RESID 32 (N): H 8.755 8.755 9.152 -0.397 RESID 33 (G): N 124.878 124.878 107.247 17.631 RESID 33 (G): H 8.751 8.751 8.228 0.523 RESID 34 (I): N 122.256 122.256 117.697 4.559 RESID 34 (I): HA 4.375 4.375 3.655 0.720 RESID 34 (I): CA 65.454 65.454 63.801 1.653 RESID 34 (I): CB 39.186 39.186 37.139 2.047 RESID 34 (I): H 8.307 8.307 8.153 0.154 RESID 35 (E): N 120.621 120.621 119.465 1.156 RESID 35 (E): HA 4.377 4.377 4.080 0.297 RESID 35 (E): CA 60.592 60.592 59.081 1.511 RESID 35 (E): CB 29.752 29.752 28.914 0.838 RESID 35 (E): H 8.709 8.709 7.835 0.874 RESID 36 (K): N 115.927 115.927 118.527 -2.600 RESID 36 (K): HA 4.666 4.666 4.292 0.374 RESID 36 (K): CA 56.284 56.284 57.072 -0.788 RESID 36 (K): CB 32.839 32.839 32.977 -0.138 RESID 36 (K): H 8.188 8.188 7.832 0.356 RESID 37 (N): N 114.474 114.474 117.895 -3.421 RESID 37 (N): HA 4.797 4.797 4.912 -0.115 RESID 37 (N): CA 55.434 55.434 52.087 3.348 RESID 37 (N): CB 37.804 37.804 38.336 -0.532 RESID 37 (N): H 8.301 8.301 8.210 0.091 RESID 38 (K): N 115.022 115.022 120.742 -5.720 RESID 38 (K): HA 4.527 4.527 4.164 0.363 RESID 38 (K): CA 56.614 56.614 56.788 -0.174 RESID 38 (K): CB 34.086 34.086 30.765 3.321 RESID 38 (K): H 8.824 8.824 7.716 1.108 RESID 39 (Y): N 117.018 117.018 118.191 -1.173 RESID 39 (Y): HA 4.773 4.773 4.634 0.139 RESID 39 (Y): CA 56.377 56.377 55.722 0.655 RESID 39 (Y): H 7.161 7.161 8.157 -0.996 RESID 40 (N): N 123.636 123.636 119.103 4.533 RESID 40 (N): CB 39.376 39.376 38.643 0.733 RESID 40 (N): H 8.967 8.967 8.443 0.524 RESID 41 (P): HA 3.953 3.953 4.232 -0.279 RESID 41 (P): CA 63.470 63.470 63.298 0.172 RESID 41 (P): CB 32.461 32.461 32.116 0.345 RESID 42 (S): N 125.765 125.765 117.254 8.511 RESID 42 (S): HA 4.634 4.634 4.404 0.230 RESID 42 (S): CA 58.198 58.198 57.733 0.465 RESID 42 (S): H 8.170 8.170 8.025 0.145 RESID 43 (L): N 120.617 120.617 124.362 -3.745 RESID 43 (L): HA 4.077 4.077 4.142 -0.065 RESID 43 (L): CA 59.245 59.245 58.204 1.041 RESID 43 (L): H 9.385 9.385 9.007 0.378 RESID 44 (Q): N 115.972 115.972 117.742 -1.770 RESID 44 (Q): HA 3.798 3.798 3.957 -0.159 RESID 44 (Q): CA 60.872 60.872 59.099 1.773 RESID 44 (Q): CB 29.150 29.150 28.147 1.003 RESID 44 (Q): H 9.015 9.015 7.727 1.288 RESID 45 (L): N 119.443 119.443 119.165 0.278 RESID 45 (L): HA 3.723 3.723 4.087 -0.364 RESID 45 (L): CA 54.862 54.862 57.577 -2.715 RESID 45 (L): H 8.192 8.192 7.719 0.473 RESID 46 (A): N 120.485 120.485 122.604 -2.119 RESID 46 (A): HA 4.123 4.123 3.951 0.172 RESID 46 (A): CA 56.485 56.485 55.143 1.342 RESID 46 (A): CB 20.741 20.741 17.988 2.753 RESID 46 (A): H 8.594 8.594 8.332 0.262 RESID 47 (L): N 116.554 116.554 118.140 -1.586 RESID 47 (L): HA 4.275 4.275 3.703 0.572 RESID 47 (L): CA 58.401 58.401 57.907 0.494 RESID 47 (L): H 8.824 8.824 8.525 0.298 RESID 48 (K): N 121.029 121.029 118.806 2.223 RESID 48 (K): HA 3.744 3.744 4.207 -0.463 RESID 48 (K): CA 60.727 60.727 59.186 1.541 RESID 48 (K): H 8.131 8.131 7.376 0.755 RESID 49 (I): N 120.454 120.454 121.107 -0.653 RESID 49 (I): HA 3.737 3.737 3.660 0.077 RESID 49 (I): CA 68.102 68.102 65.102 3.000 RESID 49 (I): H 8.885 8.885 8.055 0.830 RESID 50 (A): N 120.394 120.394 122.024 -1.630 RESID 50 (A): HA 4.176 4.176 4.110 0.066 RESID 50 (A): CA 56.296 56.296 54.716 1.580 RESID 50 (A): CB 18.932 18.932 17.901 1.031 RESID 50 (A): H 8.280 8.280 8.790 -0.510 RESID 51 (Y): N 117.083 117.083 116.500 0.583 RESID 51 (Y): HA 4.434 4.434 4.222 0.212 RESID 51 (Y): CA 62.296 62.296 61.524 0.772 RESID 51 (Y): H 8.250 8.250 7.256 0.994 RESID 52 (Y): N 118.569 118.569 115.579 2.990 RESID 52 (Y): HA 4.372 4.372 4.453 -0.081 RESID 52 (Y): CA 63.752 63.752 59.087 4.665 RESID 52 (Y): H 9.154 9.154 7.945 1.209 RESID 53 (L): N 115.465 115.465 119.595 -4.130 RESID 53 (L): HA 4.645 4.645 4.316 0.329 RESID 53 (L): CA 55.136 55.136 54.716 0.420 RESID 53 (L): H 8.506 8.506 8.952 -0.446 RESID 54 (N): N 122.105 122.105 121.559 0.546 RESID 54 (N): HA 4.513 4.513 4.649 -0.136 RESID 54 (N): CA 54.655 54.655 53.964 0.691 RESID 54 (N): CB 38.485 38.485 37.863 0.622 RESID 54 (N): H 8.162 8.162 8.572 -0.410 RESID 55 (T): N 114.942 114.942 120.423 -5.481 RESID 55 (T): HA 5.077 5.077 4.565 0.512 RESID 55 (T): CA 60.889 60.889 60.165 0.724 RESID 55 (T): CB 75.500 75.500 70.644 4.856 RESID 55 (T): H 8.340 8.340 8.053 0.287 RESID 56 (P): HA 4.642 4.642 4.474 0.168 RESID 56 (P): CA 63.276 63.276 62.927 0.349 RESID 56 (P): CB 32.235 32.235 32.344 -0.109 RESID 57 (L): HA 4.234 4.234 3.799 0.435 RESID 57 (L): CA 60.622 60.622 58.887 1.735 RESID 58 (E): N 123.079 123.079 119.329 3.750 RESID 58 (E): HA 4.825 4.825 4.303 0.522 RESID 58 (E): CA 59.809 59.809 59.535 0.274 RESID 58 (E): H 9.450 9.450 8.740 0.710 RESID 59 (D): N 117.677 117.677 117.939 -0.262 RESID 59 (D): HA 4.653 4.653 4.466 0.187 RESID 59 (D): CA 56.625 56.625 56.273 0.352 RESID 59 (D): CB 40.891 40.891 40.462 0.429 RESID 59 (D): H 8.098 8.098 8.012 0.086 RESID 60 (I): N 119.506 119.506 122.097 -2.591 RESID 60 (I): H 8.301 8.301 8.142 0.159 RESID 61 (F): N 115.913 115.913 118.553 -2.640 RESID 61 (F): H 8.611 8.611 8.605 0.006 RESID 62 (Q): N 116.558 116.558 119.450 -2.892 RESID 62 (Q): H 8.871 8.871 7.487 1.384 RESID 63 (W): N 125.624 125.624 123.926 1.698 RESID 63 (W): H 9.578 9.578 8.708 0.870 RESID 64 (Q): N 127.215 127.215 121.931 5.284 RESID 64 (Q): CB 31.573 31.573 27.057 4.516 RESID 64 (Q): H 8.086 8.086 8.551 -0.465 RESID 65 (P): HA 4.773 4.773 4.445 0.328 RESID 65 (P): CA 62.800 62.800 63.250 -0.450 N HA C CA CB H RESID 3 (I): ----- 0.584 ----- 0.241 1.281 ----- RESID 4 (N): -1.382 ----- ----- ----- 2.525 0.279 RESID 6 (L): -4.442 -0.031 ----- 2.741 ----- 0.663 RESID 7 (K): -2.186 0.019 ----- 2.319 1.188 1.230 RESID 8 (L): -2.913 0.254 ----- 0.676 1.051 -1.170 RESID 9 (I): -0.299 0.322 ----- 0.192 1.532 0.835 RESID 10 (R): 0.170 0.009 ----- 1.524 -0.472 0.765 RESID 11 (E): -2.853 0.130 ----- 1.690 0.892 0.710 RESID 12 (K): 2.385 0.219 ----- 1.255 0.428 0.106 RESID 13 (K): 0.800 0.119 ----- 0.316 -0.613 -0.258 RESID 14 (K): -1.455 0.238 ----- 1.173 -0.531 0.573 RESID 15 (I): -2.341 0.492 ----- -0.154 2.627 0.035 RESID 16 (S): 2.480 0.180 ----- 0.269 ----- 0.865 RESID 17 (Q): -2.209 -0.040 ----- 2.649 1.401 0.631 RESID 18 (S): -1.969 ----- ----- ----- ----- 0.657 RESID 19 (E): 2.658 0.014 ----- 0.368 1.248 0.236 RESID 20 (L): -0.964 0.161 ----- 0.942 ----- -0.056 RESID 21 (A): -1.402 -0.314 ----- 0.066 -0.147 -0.084 RESID 22 (A): -4.748 0.321 ----- 0.943 0.396 -0.087 RESID 23 (L): 1.158 0.333 ----- 1.302 ----- 0.246 RESID 24 (L): -2.055 0.218 ----- 1.167 ----- -0.201 RESID 25 (E): -3.812 0.082 ----- 0.361 -1.450 0.384 RESID 26 (V): -6.289 0.470 ----- -1.568 ----- 0.875 RESID 27 (S): -3.045 ----- ----- ----- 0.056 0.423 RESID 28 (R): -11.104 -0.376 ----- 2.534 0.275 -0.451 RESID 29 (Q): -1.690 0.228 ----- 0.655 0.517 0.028 RESID 30 (T): 7.088 0.499 ----- 3.526 -0.676 0.103 RESID 31 (I): -2.124 -0.007 ----- -1.213 -2.085 -0.194 RESID 32 (N): -1.513 0.025 ----- 2.157 1.867 -0.397 RESID 33 (G): 17.631 ----- ----- ----- ----- 0.523 RESID 34 (I): 4.559 0.720 ----- 1.653 2.047 0.154 RESID 35 (E): 1.156 0.297 ----- 1.511 0.838 0.874 RESID 36 (K): -2.600 0.374 ----- -0.788 -0.138 0.356 RESID 37 (N): -3.421 -0.115 ----- 3.348 -0.532 0.091 RESID 38 (K): -5.720 0.363 ----- -0.174 3.321 1.108 RESID 39 (Y): -1.173 0.139 ----- 0.655 ----- -0.996 RESID 40 (N): 4.533 ----- ----- ----- 0.733 0.524 RESID 41 (P): ----- -0.279 ----- 0.172 0.345 ----- RESID 42 (S): 8.511 0.230 ----- 0.465 ----- 0.145 RESID 43 (L): -3.745 -0.065 ----- 1.041 ----- 0.378 RESID 44 (Q): -1.770 -0.159 ----- 1.773 1.003 1.288 RESID 45 (L): 0.278 -0.364 ----- -2.715 ----- 0.473 RESID 46 (A): -2.119 0.172 ----- 1.342 2.753 0.262 RESID 47 (L): -1.586 0.572 ----- 0.494 ----- 0.298 RESID 48 (K): 2.223 -0.463 ----- 1.541 ----- 0.755 RESID 49 (I): -0.653 0.077 ----- 3.000 ----- 0.830 RESID 50 (A): -1.630 0.066 ----- 1.580 1.031 -0.510 RESID 51 (Y): 0.583 0.212 ----- 0.772 ----- 0.994 RESID 52 (Y): 2.990 -0.081 ----- 4.665 ----- 1.209 RESID 53 (L): -4.130 0.329 ----- 0.420 ----- -0.446 RESID 54 (N): 0.546 -0.136 ----- 0.691 0.622 -0.410 RESID 55 (T): -5.481 0.512 ----- 0.724 4.856 0.287 RESID 56 (P): ----- 0.168 ----- 0.349 -0.109 ----- RESID 57 (L): ----- 0.435 ----- 1.735 ----- ----- RESID 58 (E): 3.750 0.522 ----- 0.274 ----- 0.710 RESID 59 (D): -0.262 0.187 ----- 0.352 0.429 0.086 RESID 60 (I): -2.591 ----- ----- ----- ----- 0.159 RESID 61 (F): -2.640 ----- ----- ----- ----- 0.006 RESID 62 (Q): -2.892 ----- ----- ----- ----- 1.384 RESID 63 (W): 1.698 ----- ----- ----- ----- 0.870 RESID 64 (Q): 5.284 ----- ----- ----- 4.516 -0.465 RESID 65 (P): ----- 0.328 ----- -0.450 ----- ----- DATA CS_STAT_INFO N RMS: 4.152 ppm Count: 58 Average Difference: 0.512 +/- 4.157 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 52 Average Difference: -0.158 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.605 ppm Count: 52 Average Difference: -0.972 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.841 ppm Count: 38 Average Difference: -0.992 +/- 1.572 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 58 Average Difference: -0.324 +/- 0.558 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 122.769 0.254 RESID 2 (I): CB 39.932 39.932 38.153 1.779 RESID 2 (I): H 9.262 9.262 8.182 1.080 RESID 3 (I): HA 4.562 4.562 4.439 0.123 RESID 3 (I): CA 60.783 60.783 60.058 0.725 RESID 3 (I): CB 39.555 39.555 39.323 0.232 RESID 4 (N): N 124.021 124.021 119.421 4.600 RESID 4 (N): CB 40.713 40.713 36.653 4.060 RESID 4 (N): H 9.186 9.186 8.535 0.651 RESID 6 (L): N 120.649 120.649 122.943 -2.294 RESID 6 (L): HA 3.847 3.847 4.011 -0.164 RESID 6 (L): CA 60.599 60.599 58.673 1.926 RESID 6 (L): H 8.665 8.665 8.514 0.151 RESID 7 (K): N 118.177 118.177 119.777 -1.600 RESID 7 (K): HA 3.995 3.995 4.043 -0.048 RESID 7 (K): CA 61.306 61.306 59.170 2.136 RESID 7 (K): CB 32.434 32.434 31.523 0.911 RESID 7 (K): H 9.035 9.035 8.479 0.556 RESID 8 (L): N 116.322 116.322 120.625 -4.303 RESID 8 (L): HA 4.253 4.253 4.105 0.148 RESID 8 (L): CA 58.290 58.290 57.410 0.880 RESID 8 (L): CB 42.759 42.759 40.708 2.051 RESID 8 (L): H 7.806 7.806 7.347 0.459 RESID 9 (I): N 119.138 119.138 119.913 -0.775 RESID 9 (I): HA 3.977 3.977 3.676 0.301 RESID 9 (I): CA 63.858 63.858 64.183 -0.325 RESID 9 (I): CB 37.684 37.684 36.387 1.297 RESID 9 (I): H 8.302 8.302 7.919 0.383 RESID 10 (R): N 120.186 120.186 121.036 -0.850 RESID 10 (R): HA 3.953 3.953 3.853 0.100 RESID 10 (R): CA 61.668 61.668 60.331 1.337 RESID 10 (R): CB 29.394 29.394 30.221 -0.827 RESID 10 (R): H 9.354 9.354 8.706 0.648 RESID 11 (E): N 115.814 115.814 119.378 -3.564 RESID 11 (E): HA 4.264 4.264 4.027 0.237 RESID 11 (E): CA 60.286 60.286 59.573 0.713 RESID 11 (E): CB 29.814 29.814 29.397 0.417 RESID 11 (E): H 8.795 8.795 8.357 0.438 RESID 12 (K): N 122.969 122.969 120.427 2.542 RESID 12 (K): HA 4.286 4.286 4.067 0.219 RESID 12 (K): CA 60.217 60.217 59.250 0.967 RESID 12 (K): CB 32.898 32.898 32.483 0.415 RESID 12 (K): H 8.338 8.338 8.466 -0.128 RESID 13 (K): N 116.324 116.324 116.212 0.112 RESID 13 (K): HA 4.375 4.375 4.287 0.088 RESID 13 (K): CA 55.931 55.931 55.746 0.185 RESID 13 (K): CB 31.753 31.753 32.679 -0.926 RESID 13 (K): H 7.863 7.863 8.177 -0.314 RESID 14 (K): N 115.342 115.342 117.269 -1.927 RESID 14 (K): HA 4.108 4.108 3.895 0.213 RESID 14 (K): CA 58.054 58.054 56.930 1.124 RESID 14 (K): CB 29.048 29.048 29.865 -0.817 RESID 14 (K): H 8.153 8.153 8.000 0.153 RESID 15 (I): N 118.356 118.356 121.890 -3.534 RESID 15 (I): HA 4.697 4.697 4.176 0.521 RESID 15 (I): CA 60.680 60.680 60.492 0.188 RESID 15 (I): CB 41.559 41.559 38.427 3.132 RESID 15 (I): H 7.656 7.656 7.777 -0.121 RESID 16 (S): N 125.139 125.139 124.606 0.533 RESID 16 (S): HA 4.634 4.634 4.616 0.018 RESID 16 (S): CA 57.781 57.781 57.541 0.240 RESID 16 (S): H 9.563 9.563 9.279 0.284 RESID 17 (Q): N 120.188 120.188 122.168 -1.980 RESID 17 (Q): HA 3.942 3.942 3.987 -0.045 RESID 17 (Q): CA 62.662 62.662 59.818 2.844 RESID 17 (Q): CB 29.744 29.744 27.687 2.057 RESID 17 (Q): H 9.638 9.638 8.999 0.639 RESID 18 (S): N 113.031 113.031 114.905 -1.874 RESID 18 (S): H 9.094 9.094 8.437 0.657 RESID 19 (E): N 124.044 124.044 122.165 1.879 RESID 19 (E): HA 4.245 4.245 4.054 0.191 RESID 19 (E): CA 59.409 59.409 59.061 0.348 RESID 19 (E): CB 30.439 30.439 29.209 1.230 RESID 19 (E): H 8.444 8.444 7.409 1.035 RESID 20 (L): N 120.001 120.001 120.949 -0.948 RESID 20 (L): HA 4.162 4.162 3.994 0.168 RESID 20 (L): CA 58.450 58.450 57.635 0.815 RESID 20 (L): H 8.403 8.403 8.666 -0.263 RESID 21 (A): N 119.822 119.822 120.782 -0.960 RESID 21 (A): HA 3.659 3.659 4.010 -0.351 RESID 21 (A): CA 54.808 54.808 54.862 -0.055 RESID 21 (A): CB 17.756 17.756 18.138 -0.382 RESID 21 (A): H 8.695 8.695 8.431 0.264 RESID 22 (A): N 117.186 117.186 120.025 -2.839 RESID 22 (A): HA 4.345 4.345 4.161 0.184 RESID 22 (A): CA 55.532 55.532 54.237 1.295 RESID 22 (A): CB 18.553 18.553 18.639 -0.086 RESID 22 (A): H 7.910 7.910 7.405 0.505 RESID 23 (L): N 118.505 118.505 119.452 -0.947 RESID 23 (L): HA 4.114 4.114 4.056 0.058 RESID 23 (L): CA 58.127 58.127 57.253 0.874 RESID 23 (L): H 7.609 7.609 7.568 0.041 RESID 24 (L): N 114.492 114.492 116.239 -1.747 RESID 24 (L): HA 4.349 4.349 4.232 0.117 RESID 24 (L): CA 55.694 55.694 54.661 1.033 RESID 24 (L): H 7.513 7.513 8.184 -0.671 RESID 25 (E): N 114.844 114.844 117.703 -2.859 RESID 25 (E): HA 4.109 4.109 4.108 0.001 RESID 25 (E): CA 58.233 58.233 58.186 0.047 RESID 25 (E): CB 27.893 27.893 29.764 -1.871 RESID 25 (E): H 8.108 8.108 7.597 0.511 RESID 26 (V): N 109.674 109.674 115.584 -5.910 RESID 26 (V): HA 4.833 4.833 4.369 0.464 RESID 26 (V): CA 58.343 58.343 60.425 -2.082 RESID 26 (V): H 8.075 8.075 7.256 0.819 RESID 27 (S): N 114.352 114.352 117.836 -3.484 RESID 27 (S): CB 63.110 63.110 63.199 -0.089 RESID 27 (S): H 8.735 8.735 8.474 0.261 RESID 28 (R): N 115.247 115.247 127.746 -12.499 RESID 28 (R): HA 3.822 3.822 3.915 -0.093 RESID 28 (R): CA 60.758 60.758 60.189 0.569 RESID 28 (R): CB 29.950 29.950 29.878 0.072 RESID 28 (R): H 8.326 8.326 9.010 -0.684 RESID 29 (Q): N 117.283 117.283 117.200 0.083 RESID 29 (Q): HA 4.262 4.262 4.071 0.191 RESID 29 (Q): CA 60.013 60.013 58.866 1.147 RESID 29 (Q): CB 28.468 28.468 27.585 0.882 RESID 29 (Q): H 8.929 8.929 8.722 0.207 RESID 30 (T): N 119.955 119.955 115.679 4.276 RESID 30 (T): HA 4.517 4.517 4.008 0.509 RESID 30 (T): CA 68.781 68.781 66.147 2.634 RESID 30 (T): CB 67.567 67.567 68.503 -0.936 RESID 30 (T): H 8.231 8.231 8.052 0.179 RESID 31 (I): N 118.777 118.777 122.122 -3.345 RESID 31 (I): HA 3.862 3.862 3.905 -0.043 RESID 31 (I): CA 61.929 61.929 62.448 -0.519 RESID 31 (I): CB 35.977 35.977 37.638 -1.661 RESID 31 (I): H 7.222 7.222 7.874 -0.652 RESID 32 (N): N 118.007 118.007 119.374 -1.367 RESID 32 (N): HA 4.434 4.434 4.343 0.091 RESID 32 (N): CA 58.052 58.052 56.180 1.872 RESID 32 (N): CB 40.081 40.081 38.370 1.711 RESID 32 (N): H 8.755 8.755 9.171 -0.416 RESID 33 (G): N 124.878 124.878 108.389 16.489 RESID 33 (G): H 8.751 8.751 7.836 0.915 RESID 34 (I): N 122.256 122.256 117.927 4.329 RESID 34 (I): HA 4.375 4.375 3.665 0.710 RESID 34 (I): CA 65.454 65.454 63.806 1.648 RESID 34 (I): CB 39.186 39.186 37.212 1.974 RESID 34 (I): H 8.307 8.307 8.508 -0.201 RESID 35 (E): N 120.621 120.621 120.038 0.583 RESID 35 (E): HA 4.377 4.377 3.947 0.430 RESID 35 (E): CA 60.592 60.592 59.276 1.316 RESID 35 (E): CB 29.752 29.752 29.325 0.427 RESID 35 (E): H 8.709 8.709 8.311 0.398 RESID 36 (K): N 115.927 115.927 114.999 0.928 RESID 36 (K): HA 4.666 4.666 4.339 0.327 RESID 36 (K): CA 56.284 56.284 57.614 -1.330 RESID 36 (K): CB 32.839 32.839 32.949 -0.110 RESID 36 (K): H 8.188 8.188 8.035 0.153 RESID 37 (N): N 114.474 114.474 118.378 -3.904 RESID 37 (N): HA 4.797 4.797 4.934 -0.137 RESID 37 (N): CA 55.434 55.434 52.878 2.556 RESID 37 (N): CB 37.804 37.804 38.630 -0.826 RESID 37 (N): H 8.301 8.301 8.688 -0.387 RESID 38 (K): N 115.022 115.022 119.139 -4.117 RESID 38 (K): HA 4.527 4.527 4.018 0.509 RESID 38 (K): CA 56.614 56.614 57.423 -0.809 RESID 38 (K): CB 34.086 34.086 32.231 1.855 RESID 38 (K): H 8.824 8.824 7.523 1.301 RESID 39 (Y): N 117.018 117.018 117.450 -0.432 RESID 39 (Y): HA 4.773 4.773 4.239 0.534 RESID 39 (Y): CA 56.377 56.377 58.668 -2.291 RESID 39 (Y): H 7.161 7.161 7.432 -0.271 RESID 40 (N): N 123.636 123.636 117.423 6.213 RESID 40 (N): CB 39.376 39.376 38.295 1.081 RESID 40 (N): H 8.967 8.967 8.647 0.320 RESID 41 (P): HA 3.953 3.953 4.581 -0.628 RESID 41 (P): CA 63.470 63.470 63.656 -0.186 RESID 41 (P): CB 32.461 32.461 32.058 0.403 RESID 42 (S): N 125.765 125.765 117.457 8.308 RESID 42 (S): HA 4.634 4.634 4.498 0.136 RESID 42 (S): CA 58.198 58.198 57.829 0.369 RESID 42 (S): H 8.170 8.170 8.488 -0.318 RESID 43 (L): N 120.617 120.617 124.438 -3.821 RESID 43 (L): HA 4.077 4.077 4.057 0.020 RESID 43 (L): CA 59.245 59.245 58.845 0.400 RESID 43 (L): H 9.385 9.385 8.659 0.726 RESID 44 (Q): N 115.972 115.972 118.404 -2.432 RESID 44 (Q): HA 3.798 3.798 3.992 -0.194 RESID 44 (Q): CA 60.872 60.872 59.413 1.459 RESID 44 (Q): CB 29.150 29.150 27.936 1.214 RESID 44 (Q): H 9.015 9.015 8.514 0.501 RESID 45 (L): N 119.443 119.443 120.089 -0.646 RESID 45 (L): HA 3.723 3.723 4.140 -0.417 RESID 45 (L): CA 54.862 54.862 57.717 -2.855 RESID 45 (L): H 8.192 8.192 7.779 0.413 RESID 46 (A): N 120.485 120.485 121.803 -1.318 RESID 46 (A): HA 4.123 4.123 4.138 -0.015 RESID 46 (A): CA 56.485 56.485 55.058 1.427 RESID 46 (A): CB 20.741 20.741 18.450 2.291 RESID 46 (A): H 8.594 8.594 8.650 -0.056 RESID 47 (L): N 116.554 116.554 119.080 -2.526 RESID 47 (L): HA 4.275 4.275 3.996 0.279 RESID 47 (L): CA 58.401 58.401 58.336 0.065 RESID 47 (L): H 8.824 8.824 9.061 -0.237 RESID 48 (K): N 121.029 121.029 118.225 2.804 RESID 48 (K): HA 3.744 3.744 4.006 -0.262 RESID 48 (K): CA 60.727 60.727 59.103 1.624 RESID 48 (K): H 8.131 8.131 7.709 0.422 RESID 49 (I): N 120.454 120.454 118.856 1.598 RESID 49 (I): HA 3.737 3.737 4.045 -0.308 RESID 49 (I): CA 68.102 68.102 62.672 5.430 RESID 49 (I): H 8.885 8.885 7.474 1.411 RESID 50 (A): N 120.394 120.394 122.627 -2.233 RESID 50 (A): HA 4.176 4.176 4.026 0.150 RESID 50 (A): CA 56.296 56.296 54.702 1.594 RESID 50 (A): CB 18.932 18.932 18.236 0.696 RESID 50 (A): H 8.280 8.280 8.930 -0.650 RESID 51 (Y): N 117.083 117.083 119.482 -2.399 RESID 51 (Y): HA 4.434 4.434 3.999 0.435 RESID 51 (Y): CA 62.296 62.296 61.727 0.569 RESID 51 (Y): H 8.250 8.250 8.005 0.245 RESID 52 (Y): N 118.569 118.569 115.805 2.764 RESID 52 (Y): HA 4.372 4.372 4.110 0.262 RESID 52 (Y): CA 63.752 63.752 60.969 2.783 RESID 52 (Y): H 9.154 9.154 7.679 1.475 RESID 53 (L): N 115.465 115.465 120.156 -4.691 RESID 53 (L): HA 4.645 4.645 4.278 0.367 RESID 53 (L): CA 55.136 55.136 54.558 0.578 RESID 53 (L): H 8.506 8.506 7.740 0.766 RESID 54 (N): N 122.105 122.105 122.037 0.068 RESID 54 (N): HA 4.513 4.513 4.383 0.130 RESID 54 (N): CA 54.655 54.655 53.943 0.712 RESID 54 (N): CB 38.485 38.485 37.280 1.205 RESID 54 (N): H 8.162 8.162 8.739 -0.577 RESID 55 (T): N 114.942 114.942 116.437 -1.495 RESID 55 (T): HA 5.077 5.077 4.516 0.561 RESID 55 (T): CA 60.889 60.889 60.625 0.264 RESID 55 (T): CB 75.500 75.500 71.025 4.475 RESID 55 (T): H 8.340 8.340 7.832 0.508 RESID 56 (P): HA 4.642 4.642 4.576 0.066 RESID 56 (P): CA 63.276 63.276 62.943 0.334 RESID 56 (P): CB 32.235 32.235 32.154 0.081 RESID 57 (L): HA 4.234 4.234 3.915 0.319 RESID 57 (L): CA 60.622 60.622 58.631 1.991 RESID 58 (E): N 123.079 123.079 119.305 3.774 RESID 58 (E): HA 4.825 4.825 4.074 0.751 RESID 58 (E): CA 59.809 59.809 59.290 0.519 RESID 58 (E): H 9.450 9.450 8.699 0.751 RESID 59 (D): N 117.677 117.677 116.802 0.875 RESID 59 (D): HA 4.653 4.653 4.487 0.166 RESID 59 (D): CA 56.625 56.625 56.143 0.482 RESID 59 (D): CB 40.891 40.891 40.678 0.213 RESID 59 (D): H 8.098 8.098 8.218 -0.120 RESID 60 (I): N 119.506 119.506 118.865 0.641 RESID 60 (I): H 8.301 8.301 7.688 0.613 RESID 61 (F): N 115.913 115.913 121.346 -5.433 RESID 61 (F): H 8.611 8.611 8.208 0.403 RESID 62 (Q): N 116.558 116.558 124.927 -8.369 RESID 62 (Q): H 8.871 8.871 7.739 1.132 RESID 63 (W): N 125.624 125.624 124.074 1.550 RESID 63 (W): H 9.578 9.578 8.644 0.934 RESID 64 (Q): N 127.215 127.215 119.147 8.068 RESID 64 (Q): CB 31.573 31.573 27.982 3.591 RESID 64 (Q): H 8.086 8.086 8.175 -0.089 RESID 65 (P): HA 4.773 4.773 4.354 0.419 RESID 65 (P): CA 62.800 62.800 62.810 -0.010 N HA C CA CB H RESID 3 (I): ----- 0.123 ----- 0.725 0.232 ----- RESID 4 (N): 4.600 ----- ----- ----- 4.060 0.651 RESID 6 (L): -2.294 -0.164 ----- 1.926 ----- 0.151 RESID 7 (K): -1.600 -0.048 ----- 2.136 0.911 0.556 RESID 8 (L): -4.303 0.148 ----- 0.880 2.051 0.459 RESID 9 (I): -0.775 0.301 ----- -0.325 1.297 0.383 RESID 10 (R): -0.850 0.100 ----- 1.337 -0.827 0.648 RESID 11 (E): -3.564 0.237 ----- 0.713 0.417 0.438 RESID 12 (K): 2.542 0.219 ----- 0.967 0.415 -0.128 RESID 13 (K): 0.112 0.088 ----- 0.185 -0.926 -0.314 RESID 14 (K): -1.927 0.213 ----- 1.124 -0.817 0.153 RESID 15 (I): -3.534 0.521 ----- 0.188 3.132 -0.121 RESID 16 (S): 0.533 0.018 ----- 0.240 ----- 0.284 RESID 17 (Q): -1.980 -0.045 ----- 2.844 2.057 0.639 RESID 18 (S): -1.874 ----- ----- ----- ----- 0.657 RESID 19 (E): 1.879 0.191 ----- 0.348 1.230 1.035 RESID 20 (L): -0.948 0.168 ----- 0.815 ----- -0.263 RESID 21 (A): -0.960 -0.351 ----- -0.055 -0.382 0.264 RESID 22 (A): -2.839 0.184 ----- 1.295 -0.086 0.505 RESID 23 (L): -0.947 0.058 ----- 0.874 ----- 0.041 RESID 24 (L): -1.747 0.117 ----- 1.033 ----- -0.671 RESID 25 (E): -2.859 0.001 ----- 0.047 -1.871 0.511 RESID 26 (V): -5.910 0.464 ----- -2.082 ----- 0.819 RESID 27 (S): -3.484 ----- ----- ----- -0.089 0.261 RESID 28 (R): -12.499 -0.093 ----- 0.569 0.072 -0.684 RESID 29 (Q): 0.083 0.191 ----- 1.147 0.882 0.207 RESID 30 (T): 4.276 0.509 ----- 2.634 -0.936 0.179 RESID 31 (I): -3.345 -0.043 ----- -0.519 -1.661 -0.652 RESID 32 (N): -1.367 0.091 ----- 1.872 1.711 -0.416 RESID 33 (G): 16.489 ----- ----- ----- ----- 0.915 RESID 34 (I): 4.329 0.710 ----- 1.648 1.974 -0.201 RESID 35 (E): 0.583 0.430 ----- 1.316 0.427 0.398 RESID 36 (K): 0.928 0.327 ----- -1.330 -0.110 0.153 RESID 37 (N): -3.904 -0.137 ----- 2.556 -0.826 -0.387 RESID 38 (K): -4.117 0.509 ----- -0.809 1.855 1.301 RESID 39 (Y): -0.432 0.534 ----- -2.291 ----- -0.271 RESID 40 (N): 6.213 ----- ----- ----- 1.081 0.320 RESID 41 (P): ----- -0.628 ----- -0.186 0.403 ----- RESID 42 (S): 8.308 0.136 ----- 0.369 ----- -0.318 RESID 43 (L): -3.821 0.020 ----- 0.400 ----- 0.726 RESID 44 (Q): -2.432 -0.194 ----- 1.459 1.214 0.501 RESID 45 (L): -0.646 -0.417 ----- -2.855 ----- 0.413 RESID 46 (A): -1.318 -0.015 ----- 1.427 2.291 -0.056 RESID 47 (L): -2.526 0.279 ----- 0.065 ----- -0.237 RESID 48 (K): 2.804 -0.262 ----- 1.624 ----- 0.422 RESID 49 (I): 1.598 -0.308 ----- 5.430 ----- 1.411 RESID 50 (A): -2.233 0.150 ----- 1.594 0.696 -0.650 RESID 51 (Y): -2.399 0.435 ----- 0.569 ----- 0.245 RESID 52 (Y): 2.764 0.262 ----- 2.783 ----- 1.475 RESID 53 (L): -4.691 0.367 ----- 0.578 ----- 0.766 RESID 54 (N): 0.068 0.130 ----- 0.712 1.205 -0.577 RESID 55 (T): -1.495 0.561 ----- 0.264 4.475 0.508 RESID 56 (P): ----- 0.066 ----- 0.334 0.081 ----- RESID 57 (L): ----- 0.319 ----- 1.991 ----- ----- RESID 58 (E): 3.774 0.751 ----- 0.519 ----- 0.751 RESID 59 (D): 0.875 0.166 ----- 0.482 0.213 -0.120 RESID 60 (I): 0.641 ----- ----- ----- ----- 0.613 RESID 61 (F): -5.433 ----- ----- ----- ----- 0.403 RESID 62 (Q): -8.369 ----- ----- ----- ----- 1.132 RESID 63 (W): 1.550 ----- ----- ----- ----- 0.934 RESID 64 (Q): 8.068 ----- ----- ----- 3.591 -0.089 RESID 65 (P): ----- 0.419 ----- -0.010 ----- ----- DATA CS_STAT_INFO N RMS: 4.252 ppm Count: 58 Average Difference: 0.520 +/- 4.257 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 52 Average Difference: -0.150 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.537 ppm Count: 52 Average Difference: -0.761 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.676 ppm Count: 38 Average Difference: -0.822 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 58 Average Difference: -0.296 +/- 0.537 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 120.407 2.616 RESID 2 (I): CB 39.932 39.932 37.991 1.941 RESID 2 (I): H 9.262 9.262 8.448 0.814 RESID 3 (I): HA 4.562 4.562 4.441 0.121 RESID 3 (I): CA 60.783 60.783 59.345 1.438 RESID 3 (I): CB 39.555 39.555 40.135 -0.580 RESID 4 (N): N 124.021 124.021 120.179 3.842 RESID 4 (N): CB 40.713 40.713 40.757 -0.044 RESID 4 (N): H 9.186 9.186 8.511 0.675 RESID 6 (L): N 120.649 120.649 123.102 -2.453 RESID 6 (L): HA 3.847 3.847 3.927 -0.080 RESID 6 (L): CA 60.599 60.599 58.256 2.343 RESID 6 (L): H 8.665 8.665 8.866 -0.201 RESID 7 (K): N 118.177 118.177 118.764 -0.587 RESID 7 (K): HA 3.995 3.995 4.039 -0.044 RESID 7 (K): CA 61.306 61.306 59.348 1.958 RESID 7 (K): CB 32.434 32.434 31.553 0.881 RESID 7 (K): H 9.035 9.035 9.475 -0.440 RESID 8 (L): N 116.322 116.322 119.897 -3.575 RESID 8 (L): HA 4.253 4.253 4.031 0.222 RESID 8 (L): CA 58.290 58.290 57.296 0.994 RESID 8 (L): CB 42.759 42.759 41.741 1.018 RESID 8 (L): H 7.806 7.806 7.498 0.308 RESID 9 (I): N 119.138 119.138 118.558 0.580 RESID 9 (I): HA 3.977 3.977 3.692 0.285 RESID 9 (I): CA 63.858 63.858 63.110 0.748 RESID 9 (I): CB 37.684 37.684 36.391 1.293 RESID 9 (I): H 8.302 8.302 7.935 0.367 RESID 10 (R): N 120.186 120.186 120.635 -0.449 RESID 10 (R): HA 3.953 3.953 3.903 0.050 RESID 10 (R): CA 61.668 61.668 60.017 1.651 RESID 10 (R): CB 29.394 29.394 30.185 -0.791 RESID 10 (R): H 9.354 9.354 8.683 0.671 RESID 11 (E): N 115.814 115.814 116.759 -0.945 RESID 11 (E): HA 4.264 4.264 4.150 0.114 RESID 11 (E): CA 60.286 60.286 58.532 1.754 RESID 11 (E): CB 29.814 29.814 28.763 1.051 RESID 11 (E): H 8.795 8.795 7.864 0.931 RESID 12 (K): N 122.969 122.969 120.891 2.078 RESID 12 (K): HA 4.286 4.286 4.033 0.253 RESID 12 (K): CA 60.217 60.217 58.919 1.298 RESID 12 (K): CB 32.898 32.898 32.318 0.580 RESID 12 (K): H 8.338 8.338 7.440 0.898 RESID 13 (K): N 116.324 116.324 115.130 1.194 RESID 13 (K): HA 4.375 4.375 4.296 0.079 RESID 13 (K): CA 55.931 55.931 54.931 1.000 RESID 13 (K): CB 31.753 31.753 32.467 -0.713 RESID 13 (K): H 7.863 7.863 7.471 0.392 RESID 14 (K): N 115.342 115.342 117.731 -2.389 RESID 14 (K): HA 4.108 4.108 3.905 0.203 RESID 14 (K): CA 58.054 58.054 56.888 1.166 RESID 14 (K): CB 29.048 29.048 29.802 -0.754 RESID 14 (K): H 8.153 8.153 7.895 0.258 RESID 15 (I): N 118.356 118.356 120.390 -2.034 RESID 15 (I): HA 4.697 4.697 4.197 0.500 RESID 15 (I): CA 60.680 60.680 61.316 -0.636 RESID 15 (I): CB 41.559 41.559 38.779 2.780 RESID 15 (I): H 7.656 7.656 7.626 0.030 RESID 16 (S): N 125.139 125.139 123.575 1.564 RESID 16 (S): HA 4.634 4.634 4.747 -0.113 RESID 16 (S): CA 57.781 57.781 56.723 1.058 RESID 16 (S): H 9.563 9.563 9.571 -0.008 RESID 17 (Q): N 120.188 120.188 121.359 -1.171 RESID 17 (Q): HA 3.942 3.942 3.947 -0.005 RESID 17 (Q): CA 62.662 62.662 60.288 2.374 RESID 17 (Q): CB 29.744 29.744 27.849 1.895 RESID 17 (Q): H 9.638 9.638 8.993 0.645 RESID 18 (S): N 113.031 113.031 114.678 -1.647 RESID 18 (S): H 9.094 9.094 8.434 0.660 RESID 19 (E): N 124.044 124.044 122.617 1.427 RESID 19 (E): HA 4.245 4.245 4.067 0.178 RESID 19 (E): CA 59.409 59.409 59.086 0.323 RESID 19 (E): CB 30.439 30.439 29.210 1.229 RESID 19 (E): H 8.444 8.444 7.983 0.461 RESID 20 (L): N 120.001 120.001 121.297 -1.296 RESID 20 (L): HA 4.162 4.162 3.983 0.179 RESID 20 (L): CA 58.450 58.450 57.750 0.700 RESID 20 (L): H 8.403 8.403 8.539 -0.136 RESID 21 (A): N 119.822 119.822 121.548 -1.726 RESID 21 (A): HA 3.659 3.659 3.918 -0.259 RESID 21 (A): CA 54.808 54.808 55.092 -0.284 RESID 21 (A): CB 17.756 17.756 17.987 -0.231 RESID 21 (A): H 8.695 8.695 8.839 -0.144 RESID 22 (A): N 117.186 117.186 120.953 -3.767 RESID 22 (A): HA 4.345 4.345 4.228 0.117 RESID 22 (A): CA 55.532 55.532 54.384 1.148 RESID 22 (A): CB 18.553 18.553 18.400 0.153 RESID 22 (A): H 7.910 7.910 7.745 0.165 RESID 23 (L): N 118.505 118.505 119.126 -0.621 RESID 23 (L): HA 4.114 4.114 3.848 0.266 RESID 23 (L): CA 58.127 58.127 57.349 0.778 RESID 23 (L): H 7.609 7.609 7.880 -0.271 RESID 24 (L): N 114.492 114.492 116.367 -1.875 RESID 24 (L): HA 4.349 4.349 4.123 0.226 RESID 24 (L): CA 55.694 55.694 55.392 0.302 RESID 24 (L): H 7.513 7.513 8.329 -0.816 RESID 25 (E): N 114.844 114.844 117.738 -2.894 RESID 25 (E): HA 4.109 4.109 4.083 0.026 RESID 25 (E): CA 58.233 58.233 57.380 0.853 RESID 25 (E): CB 27.893 27.893 29.327 -1.434 RESID 25 (E): H 8.108 8.108 7.476 0.632 RESID 26 (V): N 109.674 109.674 114.492 -4.818 RESID 26 (V): HA 4.833 4.833 4.422 0.411 RESID 26 (V): CA 58.343 58.343 59.738 -1.395 RESID 26 (V): H 8.075 8.075 7.178 0.897 RESID 27 (S): N 114.352 114.352 118.437 -4.085 RESID 27 (S): CB 63.110 63.110 63.389 -0.279 RESID 27 (S): H 8.735 8.735 8.724 0.011 RESID 28 (R): N 115.247 115.247 125.653 -10.406 RESID 28 (R): HA 3.822 3.822 4.093 -0.271 RESID 28 (R): CA 60.758 60.758 58.511 2.247 RESID 28 (R): CB 29.950 29.950 29.788 0.162 RESID 28 (R): H 8.326 8.326 9.047 -0.721 RESID 29 (Q): N 117.283 117.283 116.998 0.285 RESID 29 (Q): HA 4.262 4.262 4.051 0.211 RESID 29 (Q): CA 60.013 60.013 58.951 1.062 RESID 29 (Q): CB 28.468 28.468 27.380 1.088 RESID 29 (Q): H 8.929 8.929 8.723 0.206 RESID 30 (T): N 119.955 119.955 117.934 2.021 RESID 30 (T): HA 4.517 4.517 3.992 0.525 RESID 30 (T): CA 68.781 68.781 66.698 2.083 RESID 30 (T): CB 67.567 67.567 68.488 -0.921 RESID 30 (T): H 8.231 8.231 7.563 0.668 RESID 31 (I): N 118.777 118.777 121.653 -2.876 RESID 31 (I): HA 3.862 3.862 3.678 0.184 RESID 31 (I): CA 61.929 61.929 63.699 -1.770 RESID 31 (I): CB 35.977 35.977 37.829 -1.852 RESID 31 (I): H 7.222 7.222 8.892 -1.670 RESID 32 (N): N 118.007 118.007 118.506 -0.499 RESID 32 (N): HA 4.434 4.434 4.467 -0.033 RESID 32 (N): CA 58.052 58.052 55.306 2.746 RESID 32 (N): CB 40.081 40.081 38.279 1.802 RESID 32 (N): H 8.755 8.755 7.991 0.764 RESID 33 (G): N 124.878 124.878 108.291 16.587 RESID 33 (G): H 8.751 8.751 7.904 0.847 RESID 34 (I): N 122.256 122.256 123.227 -0.971 RESID 34 (I): HA 4.375 4.375 3.878 0.497 RESID 34 (I): CA 65.454 65.454 63.359 2.095 RESID 34 (I): CB 39.186 39.186 37.400 1.786 RESID 34 (I): H 8.307 8.307 8.482 -0.175 RESID 35 (E): N 120.621 120.621 119.533 1.088 RESID 35 (E): HA 4.377 4.377 4.051 0.326 RESID 35 (E): CA 60.592 60.592 60.608 -0.016 RESID 35 (E): CB 29.752 29.752 28.479 1.273 RESID 35 (E): H 8.709 8.709 8.852 -0.143 RESID 36 (K): N 115.927 115.927 116.938 -1.011 RESID 36 (K): HA 4.666 4.666 3.948 0.718 RESID 36 (K): CA 56.284 56.284 58.931 -2.647 RESID 36 (K): CB 32.839 32.839 32.064 0.775 RESID 36 (K): H 8.188 8.188 7.491 0.697 RESID 37 (N): N 114.474 114.474 118.190 -3.716 RESID 37 (N): HA 4.797 4.797 4.675 0.122 RESID 37 (N): CA 55.434 55.434 54.889 0.545 RESID 37 (N): CB 37.804 37.804 38.785 -0.980 RESID 37 (N): H 8.301 8.301 8.302 -0.001 RESID 38 (K): N 115.022 115.022 119.220 -4.198 RESID 38 (K): HA 4.527 4.527 4.082 0.445 RESID 38 (K): CA 56.614 56.614 58.849 -2.235 RESID 38 (K): CB 34.086 34.086 32.879 1.207 RESID 38 (K): H 8.824 8.824 8.266 0.558 RESID 39 (Y): N 117.018 117.018 118.679 -1.661 RESID 39 (Y): HA 4.773 4.773 4.374 0.399 RESID 39 (Y): CA 56.377 56.377 58.950 -2.574 RESID 39 (Y): H 7.161 7.161 8.191 -1.030 RESID 40 (N): N 123.636 123.636 118.482 5.154 RESID 40 (N): CB 39.376 39.376 39.007 0.369 RESID 40 (N): H 8.967 8.967 8.531 0.436 RESID 41 (P): HA 3.953 3.953 4.331 -0.378 RESID 41 (P): CA 63.470 63.470 64.192 -0.722 RESID 41 (P): CB 32.461 32.461 31.946 0.515 RESID 42 (S): N 125.765 125.765 120.134 5.631 RESID 42 (S): HA 4.634 4.634 4.489 0.145 RESID 42 (S): CA 58.198 58.198 58.112 0.086 RESID 42 (S): H 8.170 8.170 8.037 0.133 RESID 43 (L): N 120.617 120.617 124.487 -3.870 RESID 43 (L): HA 4.077 4.077 4.061 0.016 RESID 43 (L): CA 59.245 59.245 58.167 1.078 RESID 43 (L): H 9.385 9.385 8.749 0.636 RESID 44 (Q): N 115.972 115.972 117.018 -1.046 RESID 44 (Q): HA 3.798 3.798 4.044 -0.246 RESID 44 (Q): CA 60.872 60.872 59.137 1.735 RESID 44 (Q): CB 29.150 29.150 28.076 1.074 RESID 44 (Q): H 9.015 9.015 8.628 0.387 RESID 45 (L): N 119.443 119.443 120.013 -0.570 RESID 45 (L): HA 3.723 3.723 3.999 -0.276 RESID 45 (L): CA 54.862 54.862 57.243 -2.381 RESID 45 (L): H 8.192 8.192 7.793 0.399 RESID 46 (A): N 120.485 120.485 122.283 -1.798 RESID 46 (A): HA 4.123 4.123 4.030 0.093 RESID 46 (A): CA 56.485 56.485 54.947 1.538 RESID 46 (A): CB 20.741 20.741 18.084 2.657 RESID 46 (A): H 8.594 8.594 8.694 -0.100 RESID 47 (L): N 116.554 116.554 118.666 -2.112 RESID 47 (L): HA 4.275 4.275 3.856 0.419 RESID 47 (L): CA 58.401 58.401 58.172 0.229 RESID 47 (L): H 8.824 8.824 8.769 0.055 RESID 48 (K): N 121.029 121.029 118.886 2.143 RESID 48 (K): HA 3.744 3.744 4.133 -0.389 RESID 48 (K): CA 60.727 60.727 59.299 1.428 RESID 48 (K): H 8.131 8.131 7.504 0.627 RESID 49 (I): N 120.454 120.454 120.261 0.193 RESID 49 (I): HA 3.737 3.737 3.751 -0.014 RESID 49 (I): CA 68.102 68.102 64.701 3.401 RESID 49 (I): H 8.885 8.885 7.399 1.486 RESID 50 (A): N 120.394 120.394 123.069 -2.675 RESID 50 (A): HA 4.176 4.176 3.925 0.251 RESID 50 (A): CA 56.296 56.296 54.925 1.371 RESID 50 (A): CB 18.932 18.932 18.172 0.760 RESID 50 (A): H 8.280 8.280 8.829 -0.549 RESID 51 (Y): N 117.083 117.083 115.717 1.366 RESID 51 (Y): HA 4.434 4.434 4.155 0.279 RESID 51 (Y): CA 62.296 62.296 61.370 0.926 RESID 51 (Y): H 8.250 8.250 7.427 0.823 RESID 52 (Y): N 118.569 118.569 118.356 0.213 RESID 52 (Y): HA 4.372 4.372 4.251 0.121 RESID 52 (Y): CA 63.752 63.752 60.005 3.747 RESID 52 (Y): H 9.154 9.154 7.551 1.603 RESID 53 (L): N 115.465 115.465 118.905 -3.440 RESID 53 (L): HA 4.645 4.645 4.068 0.577 RESID 53 (L): CA 55.136 55.136 54.781 0.356 RESID 53 (L): H 8.506 8.506 8.165 0.341 RESID 54 (N): N 122.105 122.105 117.894 4.211 RESID 54 (N): HA 4.513 4.513 4.469 0.044 RESID 54 (N): CA 54.655 54.655 55.064 -0.409 RESID 54 (N): CB 38.485 38.485 38.796 -0.311 RESID 54 (N): H 8.162 8.162 8.643 -0.481 RESID 55 (T): N 114.942 114.942 111.145 3.797 RESID 55 (T): HA 5.077 5.077 4.812 0.265 RESID 55 (T): CA 60.889 60.889 58.463 2.426 RESID 55 (T): CB 75.500 75.500 69.969 5.531 RESID 55 (T): H 8.340 8.340 7.565 0.775 RESID 56 (P): HA 4.642 4.642 4.411 0.231 RESID 56 (P): CA 63.276 63.276 61.599 1.677 RESID 56 (P): CB 32.235 32.235 32.915 -0.680 RESID 57 (L): HA 4.234 4.234 3.338 0.896 RESID 57 (L): CA 60.622 60.622 58.676 1.946 RESID 58 (E): N 123.079 123.079 118.557 4.522 RESID 58 (E): HA 4.825 4.825 4.121 0.704 RESID 58 (E): CA 59.809 59.809 59.023 0.786 RESID 58 (E): H 9.450 9.450 8.350 1.100 RESID 59 (D): N 117.677 117.677 117.649 0.028 RESID 59 (D): HA 4.653 4.653 4.400 0.253 RESID 59 (D): CA 56.625 56.625 56.288 0.337 RESID 59 (D): CB 40.891 40.891 40.522 0.369 RESID 59 (D): H 8.098 8.098 7.814 0.284 RESID 60 (I): N 119.506 119.506 115.798 3.708 RESID 60 (I): H 8.301 8.301 7.497 0.804 RESID 61 (F): N 115.913 115.913 120.156 -4.243 RESID 61 (F): H 8.611 8.611 7.677 0.934 RESID 62 (Q): N 116.558 116.558 122.174 -5.616 RESID 62 (Q): H 8.871 8.871 8.302 0.569 RESID 63 (W): N 125.624 125.624 122.152 3.472 RESID 63 (W): H 9.578 9.578 8.399 1.179 RESID 64 (Q): N 127.215 127.215 117.279 9.936 RESID 64 (Q): CB 31.573 31.573 27.774 3.799 RESID 64 (Q): H 8.086 8.086 8.357 -0.271 RESID 65 (P): HA 4.773 4.773 4.657 0.116 RESID 65 (P): CA 62.800 62.800 63.900 -1.100 N HA C CA CB H RESID 3 (I): ----- 0.121 ----- 1.438 -0.580 ----- RESID 4 (N): 3.842 ----- ----- ----- -0.044 0.675 RESID 6 (L): -2.453 -0.080 ----- 2.343 ----- -0.201 RESID 7 (K): -0.587 -0.044 ----- 1.958 0.881 -0.440 RESID 8 (L): -3.575 0.222 ----- 0.994 1.018 0.308 RESID 9 (I): 0.580 0.285 ----- 0.748 1.293 0.367 RESID 10 (R): -0.449 0.050 ----- 1.651 -0.791 0.671 RESID 11 (E): -0.945 0.114 ----- 1.754 1.051 0.931 RESID 12 (K): 2.078 0.253 ----- 1.298 0.580 0.898 RESID 13 (K): 1.194 0.079 ----- 1.000 -0.713 0.392 RESID 14 (K): -2.389 0.203 ----- 1.166 -0.754 0.258 RESID 15 (I): -2.034 0.500 ----- -0.636 2.780 0.030 RESID 16 (S): 1.564 -0.113 ----- 1.058 ----- -0.008 RESID 17 (Q): -1.171 -0.005 ----- 2.374 1.895 0.645 RESID 18 (S): -1.647 ----- ----- ----- ----- 0.660 RESID 19 (E): 1.427 0.178 ----- 0.323 1.229 0.461 RESID 20 (L): -1.296 0.179 ----- 0.700 ----- -0.136 RESID 21 (A): -1.726 -0.259 ----- -0.284 -0.231 -0.144 RESID 22 (A): -3.767 0.117 ----- 1.148 0.153 0.165 RESID 23 (L): -0.621 0.266 ----- 0.778 ----- -0.271 RESID 24 (L): -1.875 0.226 ----- 0.302 ----- -0.816 RESID 25 (E): -2.894 0.026 ----- 0.853 -1.434 0.632 RESID 26 (V): -4.818 0.411 ----- -1.395 ----- 0.897 RESID 27 (S): -4.085 ----- ----- ----- -0.279 0.011 RESID 28 (R): -10.406 -0.271 ----- 2.247 0.162 -0.721 RESID 29 (Q): 0.285 0.211 ----- 1.062 1.088 0.206 RESID 30 (T): 2.021 0.525 ----- 2.083 -0.921 0.668 RESID 31 (I): -2.876 0.184 ----- -1.770 -1.852 -1.670 RESID 32 (N): -0.499 -0.033 ----- 2.746 1.802 0.764 RESID 33 (G): 16.587 ----- ----- ----- ----- 0.847 RESID 34 (I): -0.971 0.497 ----- 2.095 1.786 -0.175 RESID 35 (E): 1.088 0.326 ----- -0.016 1.273 -0.143 RESID 36 (K): -1.011 0.718 ----- -2.647 0.775 0.697 RESID 37 (N): -3.716 0.122 ----- 0.545 -0.980 -0.001 RESID 38 (K): -4.198 0.445 ----- -2.235 1.207 0.558 RESID 39 (Y): -1.661 0.399 ----- -2.574 ----- -1.030 RESID 40 (N): 5.154 ----- ----- ----- 0.369 0.436 RESID 41 (P): ----- -0.378 ----- -0.722 0.515 ----- RESID 42 (S): 5.631 0.145 ----- 0.086 ----- 0.133 RESID 43 (L): -3.870 0.016 ----- 1.078 ----- 0.636 RESID 44 (Q): -1.046 -0.246 ----- 1.735 1.074 0.387 RESID 45 (L): -0.570 -0.276 ----- -2.381 ----- 0.399 RESID 46 (A): -1.798 0.093 ----- 1.538 2.657 -0.100 RESID 47 (L): -2.112 0.419 ----- 0.229 ----- 0.055 RESID 48 (K): 2.143 -0.389 ----- 1.428 ----- 0.627 RESID 49 (I): 0.193 -0.014 ----- 3.401 ----- 1.486 RESID 50 (A): -2.675 0.251 ----- 1.371 0.760 -0.549 RESID 51 (Y): 1.366 0.279 ----- 0.926 ----- 0.823 RESID 52 (Y): 0.213 0.121 ----- 3.747 ----- 1.603 RESID 53 (L): -3.440 0.577 ----- 0.356 ----- 0.341 RESID 54 (N): 4.211 0.044 ----- -0.409 -0.311 -0.481 RESID 55 (T): 3.797 0.265 ----- 2.426 5.531 0.775 RESID 56 (P): ----- 0.231 ----- 1.677 -0.680 ----- RESID 57 (L): ----- 0.896 ----- 1.946 ----- ----- RESID 58 (E): 4.522 0.704 ----- 0.786 ----- 1.100 RESID 59 (D): 0.028 0.253 ----- 0.337 0.369 0.284 RESID 60 (I): 3.708 ----- ----- ----- ----- 0.804 RESID 61 (F): -4.243 ----- ----- ----- ----- 0.934 RESID 62 (Q): -5.616 ----- ----- ----- ----- 0.569 RESID 63 (W): 3.472 ----- ----- ----- ----- 1.179 RESID 64 (Q): 9.936 ----- ----- ----- 3.799 -0.271 RESID 65 (P): ----- 0.116 ----- -1.100 ----- ----- DATA CS_STAT_INFO N RMS: 3.951 ppm Count: 58 Average Difference: 0.162 +/- 3.982 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 52 Average Difference: -0.172 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.627 ppm Count: 52 Average Difference: -0.761 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 1.600 ppm Count: 38 Average Difference: -0.695 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 58 Average Difference: -0.310 +/- 0.608 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 120.983 2.040 RESID 2 (I): CB 39.932 39.932 35.453 4.479 RESID 2 (I): H 9.262 9.262 8.220 1.042 RESID 3 (I): HA 4.562 4.562 4.591 -0.029 RESID 3 (I): CA 60.783 60.783 58.642 2.141 RESID 3 (I): CB 39.555 39.555 40.940 -1.385 RESID 4 (N): N 124.021 124.021 116.693 7.328 RESID 4 (N): CB 40.713 40.713 37.917 2.796 RESID 4 (N): H 9.186 9.186 8.693 0.493 RESID 6 (L): N 120.649 120.649 121.994 -1.345 RESID 6 (L): HA 3.847 3.847 3.948 -0.101 RESID 6 (L): CA 60.599 60.599 58.438 2.161 RESID 6 (L): H 8.665 8.665 8.529 0.136 RESID 7 (K): N 118.177 118.177 119.266 -1.089 RESID 7 (K): HA 3.995 3.995 3.990 0.005 RESID 7 (K): CA 61.306 61.306 58.987 2.319 RESID 7 (K): CB 32.434 32.434 30.997 1.438 RESID 7 (K): H 9.035 9.035 8.266 0.769 RESID 8 (L): N 116.322 116.322 119.427 -3.105 RESID 8 (L): HA 4.253 4.253 4.053 0.200 RESID 8 (L): CA 58.290 58.290 57.393 0.897 RESID 8 (L): CB 42.759 42.759 41.816 0.943 RESID 8 (L): H 7.806 7.806 7.456 0.350 RESID 9 (I): N 119.138 119.138 119.342 -0.204 RESID 9 (I): HA 3.977 3.977 3.702 0.275 RESID 9 (I): CA 63.858 63.858 63.484 0.374 RESID 9 (I): CB 37.684 37.684 36.280 1.404 RESID 9 (I): H 8.302 8.302 7.390 0.912 RESID 10 (R): N 120.186 120.186 120.978 -0.792 RESID 10 (R): HA 3.953 3.953 3.879 0.074 RESID 10 (R): CA 61.668 61.668 59.375 2.293 RESID 10 (R): CB 29.394 29.394 29.826 -0.432 RESID 10 (R): H 9.354 9.354 9.037 0.317 RESID 11 (E): N 115.814 115.814 117.624 -1.810 RESID 11 (E): HA 4.264 4.264 4.121 0.143 RESID 11 (E): CA 60.286 60.286 58.876 1.410 RESID 11 (E): CB 29.814 29.814 28.960 0.854 RESID 11 (E): H 8.795 8.795 7.709 1.086 RESID 12 (K): N 122.969 122.969 120.442 2.527 RESID 12 (K): HA 4.286 4.286 4.122 0.164 RESID 12 (K): CA 60.217 60.217 58.705 1.512 RESID 12 (K): CB 32.898 32.898 32.590 0.308 RESID 12 (K): H 8.338 8.338 7.430 0.908 RESID 13 (K): N 116.324 116.324 118.668 -2.344 RESID 13 (K): HA 4.375 4.375 4.172 0.203 RESID 13 (K): CA 55.931 55.931 56.037 -0.106 RESID 13 (K): CB 31.753 31.753 32.398 -0.645 RESID 13 (K): H 7.863 7.863 8.354 -0.491 RESID 14 (K): N 115.342 115.342 117.186 -1.844 RESID 14 (K): HA 4.108 4.108 3.896 0.212 RESID 14 (K): CA 58.054 58.054 57.098 0.956 RESID 14 (K): CB 29.048 29.048 29.725 -0.677 RESID 14 (K): H 8.153 8.153 7.518 0.635 RESID 15 (I): N 118.356 118.356 122.381 -4.025 RESID 15 (I): HA 4.697 4.697 4.075 0.622 RESID 15 (I): CA 60.680 60.680 61.248 -0.568 RESID 15 (I): CB 41.559 41.559 38.630 2.929 RESID 15 (I): H 7.656 7.656 8.019 -0.363 RESID 16 (S): N 125.139 125.139 123.331 1.808 RESID 16 (S): HA 4.634 4.634 4.419 0.215 RESID 16 (S): CA 57.781 57.781 57.710 0.071 RESID 16 (S): H 9.563 9.563 8.525 1.038 RESID 17 (Q): N 120.188 120.188 123.868 -3.680 RESID 17 (Q): HA 3.942 3.942 4.023 -0.081 RESID 17 (Q): CA 62.662 62.662 59.619 3.043 RESID 17 (Q): CB 29.744 29.744 28.098 1.646 RESID 17 (Q): H 9.638 9.638 8.992 0.646 RESID 18 (S): N 113.031 113.031 115.205 -2.174 RESID 18 (S): H 9.094 9.094 8.564 0.530 RESID 19 (E): N 124.044 124.044 121.791 2.253 RESID 19 (E): HA 4.245 4.245 4.123 0.122 RESID 19 (E): CA 59.409 59.409 59.069 0.340 RESID 19 (E): CB 30.439 30.439 29.215 1.224 RESID 19 (E): H 8.444 8.444 8.246 0.198 RESID 20 (L): N 120.001 120.001 121.116 -1.115 RESID 20 (L): HA 4.162 4.162 4.027 0.135 RESID 20 (L): CA 58.450 58.450 57.713 0.737 RESID 20 (L): H 8.403 8.403 8.710 -0.307 RESID 21 (A): N 119.822 119.822 121.916 -2.094 RESID 21 (A): HA 3.659 3.659 3.891 -0.232 RESID 21 (A): CA 54.808 54.808 55.046 -0.238 RESID 21 (A): CB 17.756 17.756 18.085 -0.329 RESID 21 (A): H 8.695 8.695 8.708 -0.013 RESID 22 (A): N 117.186 117.186 120.524 -3.338 RESID 22 (A): HA 4.345 4.345 4.182 0.163 RESID 22 (A): CA 55.532 55.532 54.472 1.060 RESID 22 (A): CB 18.553 18.553 18.580 -0.027 RESID 22 (A): H 7.910 7.910 8.036 -0.126 RESID 23 (L): N 118.505 118.505 118.535 -0.030 RESID 23 (L): HA 4.114 4.114 3.845 0.269 RESID 23 (L): CA 58.127 58.127 57.406 0.721 RESID 23 (L): H 7.609 7.609 7.423 0.186 RESID 24 (L): N 114.492 114.492 115.534 -1.042 RESID 24 (L): HA 4.349 4.349 4.512 -0.163 RESID 24 (L): CA 55.694 55.694 54.029 1.665 RESID 24 (L): H 7.513 7.513 8.266 -0.753 RESID 25 (E): N 114.844 114.844 118.980 -4.136 RESID 25 (E): HA 4.109 4.109 4.035 0.074 RESID 25 (E): CA 58.233 58.233 58.463 -0.230 RESID 25 (E): CB 27.893 27.893 29.791 -1.899 RESID 25 (E): H 8.108 8.108 7.442 0.666 RESID 26 (V): N 109.674 109.674 119.628 -9.954 RESID 26 (V): HA 4.833 4.833 4.219 0.614 RESID 26 (V): CA 58.343 58.343 61.008 -2.665 RESID 26 (V): H 8.075 8.075 7.273 0.802 RESID 27 (S): N 114.352 114.352 121.691 -7.339 RESID 27 (S): CB 63.110 63.110 63.612 -0.502 RESID 27 (S): H 8.735 8.735 8.694 0.041 RESID 28 (R): N 115.247 115.247 125.739 -10.492 RESID 28 (R): HA 3.822 3.822 4.028 -0.206 RESID 28 (R): CA 60.758 60.758 58.495 2.263 RESID 28 (R): CB 29.950 29.950 29.815 0.135 RESID 28 (R): H 8.326 8.326 8.703 -0.377 RESID 29 (Q): N 117.283 117.283 117.781 -0.498 RESID 29 (Q): HA 4.262 4.262 4.094 0.168 RESID 29 (Q): CA 60.013 60.013 58.918 1.095 RESID 29 (Q): CB 28.468 28.468 27.533 0.935 RESID 29 (Q): H 8.929 8.929 8.786 0.143 RESID 30 (T): N 119.955 119.955 113.600 6.355 RESID 30 (T): HA 4.517 4.517 4.077 0.440 RESID 30 (T): CA 68.781 68.781 65.189 3.592 RESID 30 (T): CB 67.567 67.567 68.039 -0.472 RESID 30 (T): H 8.231 8.231 7.788 0.443 RESID 31 (I): N 118.777 118.777 121.216 -2.439 RESID 31 (I): HA 3.862 3.862 3.754 0.108 RESID 31 (I): CA 61.929 61.929 64.831 -2.902 RESID 31 (I): CB 35.977 35.977 37.661 -1.684 RESID 31 (I): H 7.222 7.222 8.057 -0.835 RESID 32 (N): N 118.007 118.007 118.407 -0.400 RESID 32 (N): HA 4.434 4.434 4.674 -0.240 RESID 32 (N): CA 58.052 58.052 56.320 1.732 RESID 32 (N): CB 40.081 40.081 38.679 1.402 RESID 32 (N): H 8.755 8.755 8.543 0.212 RESID 33 (G): N 124.878 124.878 108.145 16.733 RESID 33 (G): H 8.751 8.751 8.040 0.711 RESID 34 (I): N 122.256 122.256 118.126 4.130 RESID 34 (I): HA 4.375 4.375 3.818 0.557 RESID 34 (I): CA 65.454 65.454 64.031 1.423 RESID 34 (I): CB 39.186 39.186 37.511 1.675 RESID 34 (I): H 8.307 8.307 7.171 1.136 RESID 35 (E): N 120.621 120.621 122.314 -1.693 RESID 35 (E): HA 4.377 4.377 3.962 0.415 RESID 35 (E): CA 60.592 60.592 60.023 0.570 RESID 35 (E): CB 29.752 29.752 29.518 0.234 RESID 35 (E): H 8.709 8.709 8.453 0.256 RESID 36 (K): N 115.927 115.927 117.445 -1.518 RESID 36 (K): HA 4.666 4.666 4.282 0.384 RESID 36 (K): CA 56.284 56.284 58.699 -2.415 RESID 36 (K): CB 32.839 32.839 32.370 0.469 RESID 36 (K): H 8.188 8.188 8.604 -0.416 RESID 37 (N): N 114.474 114.474 117.471 -2.997 RESID 37 (N): HA 4.797 4.797 4.549 0.248 RESID 37 (N): CA 55.434 55.434 55.612 -0.178 RESID 37 (N): CB 37.804 37.804 38.971 -1.167 RESID 37 (N): H 8.301 8.301 7.821 0.480 RESID 38 (K): N 115.022 115.022 117.960 -2.938 RESID 38 (K): HA 4.527 4.527 3.911 0.616 RESID 38 (K): CA 56.614 56.614 58.458 -1.844 RESID 38 (K): CB 34.086 34.086 32.777 1.309 RESID 38 (K): H 8.824 8.824 7.917 0.907 RESID 39 (Y): N 117.018 117.018 114.975 2.043 RESID 39 (Y): HA 4.773 4.773 4.732 0.041 RESID 39 (Y): CA 56.377 56.377 55.443 0.934 RESID 39 (Y): H 7.161 7.161 7.999 -0.838 RESID 40 (N): N 123.636 123.636 118.400 5.236 RESID 40 (N): CB 39.376 39.376 37.984 1.392 RESID 40 (N): H 8.967 8.967 8.776 0.191 RESID 41 (P): HA 3.953 3.953 4.331 -0.378 RESID 41 (P): CA 63.470 63.470 63.882 -0.412 RESID 41 (P): CB 32.461 32.461 32.056 0.405 RESID 42 (S): N 125.765 125.765 119.203 6.562 RESID 42 (S): HA 4.634 4.634 4.408 0.226 RESID 42 (S): CA 58.198 58.198 58.885 -0.687 RESID 42 (S): H 8.170 8.170 9.527 -1.357 RESID 43 (L): N 120.617 120.617 127.284 -6.667 RESID 43 (L): HA 4.077 4.077 3.846 0.231 RESID 43 (L): CA 59.245 59.245 59.235 0.010 RESID 43 (L): H 9.385 9.385 8.828 0.557 RESID 44 (Q): N 115.972 115.972 117.412 -1.440 RESID 44 (Q): HA 3.798 3.798 4.053 -0.255 RESID 44 (Q): CA 60.872 60.872 58.858 2.014 RESID 44 (Q): CB 29.150 29.150 28.292 0.858 RESID 44 (Q): H 9.015 9.015 8.368 0.647 RESID 45 (L): N 119.443 119.443 119.279 0.164 RESID 45 (L): HA 3.723 3.723 4.142 -0.419 RESID 45 (L): CA 54.862 54.862 57.095 -2.233 RESID 45 (L): H 8.192 8.192 7.874 0.318 RESID 46 (A): N 120.485 120.485 122.994 -2.509 RESID 46 (A): HA 4.123 4.123 4.037 0.086 RESID 46 (A): CA 56.485 56.485 55.016 1.470 RESID 46 (A): CB 20.741 20.741 17.893 2.848 RESID 46 (A): H 8.594 8.594 8.729 -0.135 RESID 47 (L): N 116.554 116.554 118.309 -1.755 RESID 47 (L): HA 4.275 4.275 3.782 0.493 RESID 47 (L): CA 58.401 58.401 57.843 0.558 RESID 47 (L): H 8.824 8.824 8.133 0.691 RESID 48 (K): N 121.029 121.029 118.420 2.609 RESID 48 (K): HA 3.744 3.744 4.255 -0.511 RESID 48 (K): CA 60.727 60.727 59.107 1.620 RESID 48 (K): H 8.131 8.131 7.583 0.548 RESID 49 (I): N 120.454 120.454 120.396 0.058 RESID 49 (I): HA 3.737 3.737 4.155 -0.418 RESID 49 (I): CA 68.102 68.102 63.189 4.913 RESID 49 (I): H 8.885 8.885 7.643 1.242 RESID 50 (A): N 120.394 120.394 123.959 -3.565 RESID 50 (A): HA 4.176 4.176 3.921 0.255 RESID 50 (A): CA 56.296 56.296 55.016 1.280 RESID 50 (A): CB 18.932 18.932 17.723 1.209 RESID 50 (A): H 8.280 8.280 8.297 -0.017 RESID 51 (Y): N 117.083 117.083 117.219 -0.136 RESID 51 (Y): HA 4.434 4.434 4.043 0.391 RESID 51 (Y): CA 62.296 62.296 61.971 0.325 RESID 51 (Y): H 8.250 8.250 7.470 0.780 RESID 52 (Y): N 118.569 118.569 115.605 2.964 RESID 52 (Y): HA 4.372 4.372 4.320 0.052 RESID 52 (Y): CA 63.752 63.752 61.313 2.439 RESID 52 (Y): H 9.154 9.154 7.438 1.716 RESID 53 (L): N 115.465 115.465 119.909 -4.444 RESID 53 (L): HA 4.645 4.645 4.446 0.199 RESID 53 (L): CA 55.136 55.136 53.564 1.572 RESID 53 (L): H 8.506 8.506 8.824 -0.318 RESID 54 (N): N 122.105 122.105 123.215 -1.110 RESID 54 (N): HA 4.513 4.513 4.465 0.048 RESID 54 (N): CA 54.655 54.655 54.227 0.428 RESID 54 (N): CB 38.485 38.485 37.795 0.690 RESID 54 (N): H 8.162 8.162 8.269 -0.107 RESID 55 (T): N 114.942 114.942 116.614 -1.672 RESID 55 (T): HA 5.077 5.077 4.607 0.470 RESID 55 (T): CA 60.889 60.889 59.266 1.623 RESID 55 (T): CB 75.500 75.500 70.452 5.048 RESID 55 (T): H 8.340 8.340 8.262 0.078 RESID 56 (P): HA 4.642 4.642 4.386 0.256 RESID 56 (P): CA 63.276 63.276 62.569 0.707 RESID 56 (P): CB 32.235 32.235 32.177 0.058 RESID 57 (L): HA 4.234 4.234 3.869 0.365 RESID 57 (L): CA 60.622 60.622 58.328 2.294 RESID 58 (E): N 123.079 123.079 118.021 5.058 RESID 58 (E): HA 4.825 4.825 3.814 1.011 RESID 58 (E): CA 59.809 59.809 59.217 0.592 RESID 58 (E): H 9.450 9.450 8.473 0.977 RESID 59 (D): N 117.677 117.677 119.748 -2.071 RESID 59 (D): HA 4.653 4.653 4.704 -0.051 RESID 59 (D): CA 56.625 56.625 56.519 0.106 RESID 59 (D): CB 40.891 40.891 40.925 -0.034 RESID 59 (D): H 8.098 8.098 7.429 0.669 RESID 60 (I): N 119.506 119.506 118.147 1.359 RESID 60 (I): H 8.301 8.301 7.320 0.981 RESID 61 (F): N 115.913 115.913 118.302 -2.389 RESID 61 (F): H 8.611 8.611 8.191 0.420 RESID 62 (Q): N 116.558 116.558 119.300 -2.742 RESID 62 (Q): H 8.871 8.871 8.321 0.550 RESID 63 (W): N 125.624 125.624 120.521 5.103 RESID 63 (W): H 9.578 9.578 7.104 2.474 RESID 64 (Q): N 127.215 127.215 120.854 6.361 RESID 64 (Q): CB 31.573 31.573 29.618 1.955 RESID 64 (Q): H 8.086 8.086 8.518 -0.432 RESID 65 (P): HA 4.773 4.773 4.280 0.493 RESID 65 (P): CA 62.800 62.800 64.126 -1.326 N HA C CA CB H RESID 3 (I): ----- -0.029 ----- 2.141 -1.385 ----- RESID 4 (N): 7.328 ----- ----- ----- 2.796 0.493 RESID 6 (L): -1.345 -0.101 ----- 2.161 ----- 0.136 RESID 7 (K): -1.089 0.005 ----- 2.319 1.438 0.769 RESID 8 (L): -3.105 0.200 ----- 0.897 0.943 0.350 RESID 9 (I): -0.204 0.275 ----- 0.374 1.404 0.912 RESID 10 (R): -0.792 0.074 ----- 2.293 -0.432 0.317 RESID 11 (E): -1.810 0.143 ----- 1.410 0.854 1.086 RESID 12 (K): 2.527 0.164 ----- 1.512 0.308 0.908 RESID 13 (K): -2.344 0.203 ----- -0.106 -0.645 -0.491 RESID 14 (K): -1.844 0.212 ----- 0.956 -0.677 0.635 RESID 15 (I): -4.025 0.622 ----- -0.568 2.929 -0.363 RESID 16 (S): 1.808 0.215 ----- 0.071 ----- 1.038 RESID 17 (Q): -3.680 -0.081 ----- 3.043 1.646 0.646 RESID 18 (S): -2.174 ----- ----- ----- ----- 0.530 RESID 19 (E): 2.253 0.122 ----- 0.340 1.224 0.198 RESID 20 (L): -1.115 0.135 ----- 0.737 ----- -0.307 RESID 21 (A): -2.094 -0.232 ----- -0.238 -0.329 -0.013 RESID 22 (A): -3.338 0.163 ----- 1.060 -0.027 -0.126 RESID 23 (L): -0.030 0.269 ----- 0.721 ----- 0.186 RESID 24 (L): -1.042 -0.163 ----- 1.665 ----- -0.753 RESID 25 (E): -4.136 0.074 ----- -0.230 -1.899 0.666 RESID 26 (V): -9.954 0.614 ----- -2.665 ----- 0.802 RESID 27 (S): -7.339 ----- ----- ----- -0.502 0.041 RESID 28 (R): -10.492 -0.206 ----- 2.263 0.135 -0.377 RESID 29 (Q): -0.498 0.168 ----- 1.095 0.935 0.143 RESID 30 (T): 6.355 0.440 ----- 3.592 -0.472 0.443 RESID 31 (I): -2.439 0.108 ----- -2.902 -1.684 -0.835 RESID 32 (N): -0.400 -0.240 ----- 1.732 1.402 0.212 RESID 33 (G): 16.733 ----- ----- ----- ----- 0.711 RESID 34 (I): 4.130 0.557 ----- 1.423 1.675 1.136 RESID 35 (E): -1.693 0.415 ----- 0.570 0.234 0.256 RESID 36 (K): -1.518 0.384 ----- -2.415 0.469 -0.416 RESID 37 (N): -2.997 0.248 ----- -0.178 -1.167 0.480 RESID 38 (K): -2.938 0.616 ----- -1.844 1.309 0.907 RESID 39 (Y): 2.043 0.041 ----- 0.934 ----- -0.838 RESID 40 (N): 5.236 ----- ----- ----- 1.392 0.191 RESID 41 (P): ----- -0.378 ----- -0.412 0.405 ----- RESID 42 (S): 6.562 0.226 ----- -0.687 ----- -1.357 RESID 43 (L): -6.667 0.231 ----- 0.010 ----- 0.557 RESID 44 (Q): -1.440 -0.255 ----- 2.014 0.858 0.647 RESID 45 (L): 0.164 -0.419 ----- -2.233 ----- 0.318 RESID 46 (A): -2.509 0.086 ----- 1.470 2.848 -0.135 RESID 47 (L): -1.755 0.493 ----- 0.558 ----- 0.691 RESID 48 (K): 2.609 -0.511 ----- 1.620 ----- 0.548 RESID 49 (I): 0.058 -0.418 ----- 4.913 ----- 1.242 RESID 50 (A): -3.565 0.255 ----- 1.280 1.209 -0.017 RESID 51 (Y): -0.136 0.391 ----- 0.325 ----- 0.780 RESID 52 (Y): 2.964 0.052 ----- 2.439 ----- 1.716 RESID 53 (L): -4.444 0.199 ----- 1.572 ----- -0.318 RESID 54 (N): -1.110 0.048 ----- 0.428 0.690 -0.107 RESID 55 (T): -1.672 0.470 ----- 1.623 5.048 0.078 RESID 56 (P): ----- 0.256 ----- 0.707 0.058 ----- RESID 57 (L): ----- 0.365 ----- 2.294 ----- ----- RESID 58 (E): 5.058 1.011 ----- 0.592 ----- 0.977 RESID 59 (D): -2.071 -0.051 ----- 0.106 -0.034 0.669 RESID 60 (I): 1.359 ----- ----- ----- ----- 0.981 RESID 61 (F): -2.389 ----- ----- ----- ----- 0.420 RESID 62 (Q): -2.742 ----- ----- ----- ----- 0.550 RESID 63 (W): 5.103 ----- ----- ----- ----- 2.474 RESID 64 (Q): 6.361 ----- ----- ----- 1.955 -0.432 RESID 65 (P): ----- 0.493 ----- -1.326 ----- ----- DATA CS_STAT_INFO N RMS: 4.338 ppm Count: 58 Average Difference: 0.418 +/- 4.355 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 52 Average Difference: -0.153 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.703 ppm Count: 52 Average Difference: -0.759 +/- 1.540 ppm DATA CS_STAT_INFO CB RMS: 1.683 ppm Count: 38 Average Difference: -0.773 +/- 1.515 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 58 Average Difference: -0.362 +/- 0.656 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 120.289 2.734 RESID 2 (I): CB 39.932 39.932 40.316 -0.384 RESID 2 (I): H 9.262 9.262 7.926 1.336 RESID 3 (I): HA 4.562 4.562 3.862 0.700 RESID 3 (I): CA 60.783 60.783 63.503 -2.720 RESID 3 (I): CB 39.555 39.555 38.458 1.097 RESID 4 (N): N 124.021 124.021 114.956 9.065 RESID 4 (N): CB 40.713 40.713 39.996 0.717 RESID 4 (N): H 9.186 9.186 7.895 1.291 RESID 6 (L): N 120.649 120.649 125.019 -4.370 RESID 6 (L): HA 3.847 3.847 3.958 -0.111 RESID 6 (L): CA 60.599 60.599 57.615 2.984 RESID 6 (L): H 8.665 8.665 8.687 -0.022 RESID 7 (K): N 118.177 118.177 120.373 -2.196 RESID 7 (K): HA 3.995 3.995 4.015 -0.020 RESID 7 (K): CA 61.306 61.306 59.100 2.206 RESID 7 (K): CB 32.434 32.434 31.920 0.514 RESID 7 (K): H 9.035 9.035 9.453 -0.418 RESID 8 (L): N 116.322 116.322 119.206 -2.884 RESID 8 (L): HA 4.253 4.253 4.060 0.193 RESID 8 (L): CA 58.290 58.290 57.423 0.867 RESID 8 (L): CB 42.759 42.759 41.795 0.964 RESID 8 (L): H 7.806 7.806 7.772 0.034 RESID 9 (I): N 119.138 119.138 120.001 -0.863 RESID 9 (I): HA 3.977 3.977 3.637 0.340 RESID 9 (I): CA 63.858 63.858 64.159 -0.301 RESID 9 (I): CB 37.684 37.684 36.623 1.061 RESID 9 (I): H 8.302 8.302 8.221 0.081 RESID 10 (R): N 120.186 120.186 119.175 1.011 RESID 10 (R): HA 3.953 3.953 3.939 0.014 RESID 10 (R): CA 61.668 61.668 59.976 1.692 RESID 10 (R): CB 29.394 29.394 30.134 -0.740 RESID 10 (R): H 9.354 9.354 8.343 1.011 RESID 11 (E): N 115.814 115.814 118.666 -2.852 RESID 11 (E): HA 4.264 4.264 4.139 0.125 RESID 11 (E): CA 60.286 60.286 58.637 1.649 RESID 11 (E): CB 29.814 29.814 28.903 0.911 RESID 11 (E): H 8.795 8.795 7.673 1.122 RESID 12 (K): N 122.969 122.969 120.634 2.335 RESID 12 (K): HA 4.286 4.286 4.071 0.215 RESID 12 (K): CA 60.217 60.217 59.015 1.202 RESID 12 (K): CB 32.898 32.898 32.335 0.563 RESID 12 (K): H 8.338 8.338 7.989 0.349 RESID 13 (K): N 116.324 116.324 115.642 0.682 RESID 13 (K): HA 4.375 4.375 4.303 0.072 RESID 13 (K): CA 55.931 55.931 55.738 0.193 RESID 13 (K): CB 31.753 31.753 32.477 -0.724 RESID 13 (K): H 7.863 7.863 7.496 0.367 RESID 14 (K): N 115.342 115.342 116.550 -1.208 RESID 14 (K): HA 4.108 4.108 3.904 0.204 RESID 14 (K): CA 58.054 58.054 56.754 1.300 RESID 14 (K): CB 29.048 29.048 29.197 -0.149 RESID 14 (K): H 8.153 8.153 8.039 0.114 RESID 15 (I): N 118.356 118.356 120.636 -2.280 RESID 15 (I): HA 4.697 4.697 4.363 0.334 RESID 15 (I): CA 60.680 60.680 60.634 0.046 RESID 15 (I): CB 41.559 41.559 39.185 2.374 RESID 15 (I): H 7.656 7.656 7.653 0.003 RESID 16 (S): N 125.139 125.139 123.761 1.378 RESID 16 (S): HA 4.634 4.634 4.592 0.042 RESID 16 (S): CA 57.781 57.781 57.639 0.142 RESID 16 (S): H 9.563 9.563 9.484 0.079 RESID 17 (Q): N 120.188 120.188 121.362 -1.174 RESID 17 (Q): HA 3.942 3.942 4.012 -0.070 RESID 17 (Q): CA 62.662 62.662 59.875 2.787 RESID 17 (Q): CB 29.744 29.744 28.173 1.571 RESID 17 (Q): H 9.638 9.638 9.041 0.597 RESID 18 (S): N 113.031 113.031 115.513 -2.482 RESID 18 (S): H 9.094 9.094 8.298 0.796 RESID 19 (E): N 124.044 124.044 123.006 1.038 RESID 19 (E): HA 4.245 4.245 4.040 0.205 RESID 19 (E): CA 59.409 59.409 58.946 0.463 RESID 19 (E): CB 30.439 30.439 29.644 0.795 RESID 19 (E): H 8.444 8.444 8.274 0.170 RESID 20 (L): N 120.001 120.001 121.126 -1.125 RESID 20 (L): HA 4.162 4.162 3.986 0.176 RESID 20 (L): CA 58.450 58.450 57.974 0.476 RESID 20 (L): H 8.403 8.403 8.734 -0.331 RESID 21 (A): N 119.822 119.822 121.288 -1.466 RESID 21 (A): HA 3.659 3.659 3.954 -0.295 RESID 21 (A): CA 54.808 54.808 54.917 -0.109 RESID 21 (A): CB 17.756 17.756 18.220 -0.464 RESID 21 (A): H 8.695 8.695 8.301 0.394 RESID 22 (A): N 117.186 117.186 120.052 -2.866 RESID 22 (A): HA 4.345 4.345 4.057 0.288 RESID 22 (A): CA 55.532 55.532 54.330 1.202 RESID 22 (A): CB 18.553 18.553 18.640 -0.087 RESID 22 (A): H 7.910 7.910 7.587 0.323 RESID 23 (L): N 118.505 118.505 119.312 -0.807 RESID 23 (L): HA 4.114 4.114 3.736 0.378 RESID 23 (L): CA 58.127 58.127 57.276 0.851 RESID 23 (L): H 7.609 7.609 8.308 -0.699 RESID 24 (L): N 114.492 114.492 115.967 -1.475 RESID 24 (L): HA 4.349 4.349 4.109 0.240 RESID 24 (L): CA 55.694 55.694 55.071 0.623 RESID 24 (L): H 7.513 7.513 7.837 -0.324 RESID 25 (E): N 114.844 114.844 118.078 -3.234 RESID 25 (E): HA 4.109 4.109 4.033 0.076 RESID 25 (E): CA 58.233 58.233 57.591 0.642 RESID 25 (E): CB 27.893 27.893 29.449 -1.556 RESID 25 (E): H 8.108 8.108 7.512 0.596 RESID 26 (V): N 109.674 109.674 115.880 -6.206 RESID 26 (V): HA 4.833 4.833 4.304 0.529 RESID 26 (V): CA 58.343 58.343 60.361 -2.018 RESID 26 (V): H 8.075 8.075 7.223 0.852 RESID 27 (S): N 114.352 114.352 117.073 -2.721 RESID 27 (S): CB 63.110 63.110 63.245 -0.135 RESID 27 (S): H 8.735 8.735 8.392 0.343 RESID 28 (R): N 115.247 115.247 127.223 -11.976 RESID 28 (R): HA 3.822 3.822 3.952 -0.130 RESID 28 (R): CA 60.758 60.758 60.304 0.454 RESID 28 (R): CB 29.950 29.950 29.924 0.026 RESID 28 (R): H 8.326 8.326 8.967 -0.641 RESID 29 (Q): N 117.283 117.283 115.884 1.399 RESID 29 (Q): HA 4.262 4.262 4.080 0.182 RESID 29 (Q): CA 60.013 60.013 58.938 1.075 RESID 29 (Q): CB 28.468 28.468 27.466 1.002 RESID 29 (Q): H 8.929 8.929 8.724 0.205 RESID 30 (T): N 119.955 119.955 116.735 3.220 RESID 30 (T): HA 4.517 4.517 3.991 0.526 RESID 30 (T): CA 68.781 68.781 66.540 2.241 RESID 30 (T): CB 67.567 67.567 68.573 -1.006 RESID 30 (T): H 8.231 8.231 7.443 0.788 RESID 31 (I): N 118.777 118.777 121.168 -2.391 RESID 31 (I): HA 3.862 3.862 3.772 0.090 RESID 31 (I): CA 61.929 61.929 62.916 -0.987 RESID 31 (I): CB 35.977 35.977 37.887 -1.910 RESID 31 (I): H 7.222 7.222 8.889 -1.667 RESID 32 (N): N 118.007 118.007 118.830 -0.823 RESID 32 (N): HA 4.434 4.434 4.396 0.038 RESID 32 (N): CA 58.052 58.052 56.413 1.639 RESID 32 (N): CB 40.081 40.081 38.059 2.022 RESID 32 (N): H 8.755 8.755 7.774 0.981 RESID 33 (G): N 124.878 124.878 107.210 17.668 RESID 33 (G): H 8.751 8.751 8.124 0.627 RESID 34 (I): N 122.256 122.256 118.362 3.894 RESID 34 (I): HA 4.375 4.375 3.691 0.684 RESID 34 (I): CA 65.454 65.454 63.735 1.719 RESID 34 (I): CB 39.186 39.186 37.041 2.145 RESID 34 (I): H 8.307 8.307 8.361 -0.054 RESID 35 (E): N 120.621 120.621 120.151 0.470 RESID 35 (E): HA 4.377 4.377 3.959 0.418 RESID 35 (E): CA 60.592 60.592 59.096 1.496 RESID 35 (E): CB 29.752 29.752 29.012 0.740 RESID 35 (E): H 8.709 8.709 8.191 0.518 RESID 36 (K): N 115.927 115.927 114.808 1.119 RESID 36 (K): HA 4.666 4.666 4.503 0.164 RESID 36 (K): CA 56.284 56.284 56.017 0.267 RESID 36 (K): CB 32.839 32.839 32.949 -0.110 RESID 36 (K): H 8.188 8.188 7.891 0.297 RESID 37 (N): N 114.474 114.474 118.847 -4.373 RESID 37 (N): HA 4.797 4.797 4.939 -0.142 RESID 37 (N): CA 55.434 55.434 52.714 2.720 RESID 37 (N): CB 37.804 37.804 38.187 -0.383 RESID 37 (N): H 8.301 8.301 8.566 -0.265 RESID 38 (K): N 115.022 115.022 119.895 -4.873 RESID 38 (K): HA 4.527 4.527 4.004 0.523 RESID 38 (K): CA 56.614 56.614 57.676 -1.062 RESID 38 (K): CB 34.086 34.086 32.278 1.808 RESID 38 (K): H 8.824 8.824 7.753 1.071 RESID 39 (Y): N 117.018 117.018 118.530 -1.512 RESID 39 (Y): HA 4.773 4.773 4.306 0.467 RESID 39 (Y): CA 56.377 56.377 59.339 -2.962 RESID 39 (Y): H 7.161 7.161 7.558 -0.397 RESID 40 (N): N 123.636 123.636 119.198 4.438 RESID 40 (N): CB 39.376 39.376 38.485 0.891 RESID 40 (N): H 8.967 8.967 8.621 0.346 RESID 41 (P): HA 3.953 3.953 4.222 -0.269 RESID 41 (P): CA 63.470 63.470 64.487 -1.017 RESID 41 (P): CB 32.461 32.461 30.798 1.663 RESID 42 (S): N 125.765 125.765 120.558 5.207 RESID 42 (S): HA 4.634 4.634 4.550 0.084 RESID 42 (S): CA 58.198 58.198 57.936 0.262 RESID 42 (S): H 8.170 8.170 8.499 -0.329 RESID 43 (L): N 120.617 120.617 126.671 -6.054 RESID 43 (L): HA 4.077 4.077 4.079 -0.002 RESID 43 (L): CA 59.245 59.245 58.674 0.571 RESID 43 (L): H 9.385 9.385 8.846 0.539 RESID 44 (Q): N 115.972 115.972 118.498 -2.526 RESID 44 (Q): HA 3.798 3.798 3.983 -0.185 RESID 44 (Q): CA 60.872 60.872 59.143 1.729 RESID 44 (Q): CB 29.150 29.150 27.739 1.411 RESID 44 (Q): H 9.015 9.015 8.624 0.391 RESID 45 (L): N 119.443 119.443 118.563 0.880 RESID 45 (L): HA 3.723 3.723 3.963 -0.240 RESID 45 (L): CA 54.862 54.862 57.244 -2.382 RESID 45 (L): H 8.192 8.192 7.791 0.401 RESID 46 (A): N 120.485 120.485 121.959 -1.474 RESID 46 (A): HA 4.123 4.123 4.101 0.022 RESID 46 (A): CA 56.485 56.485 54.852 1.633 RESID 46 (A): CB 20.741 20.741 18.530 2.211 RESID 46 (A): H 8.594 8.594 7.687 0.907 RESID 47 (L): N 116.554 116.554 119.234 -2.680 RESID 47 (L): HA 4.275 4.275 3.839 0.436 RESID 47 (L): CA 58.401 58.401 58.411 -0.010 RESID 47 (L): H 8.824 8.824 9.214 -0.390 RESID 48 (K): N 121.029 121.029 119.097 1.932 RESID 48 (K): HA 3.744 3.744 4.100 -0.356 RESID 48 (K): CA 60.727 60.727 59.801 0.926 RESID 48 (K): H 8.131 8.131 7.663 0.468 RESID 49 (I): N 120.454 120.454 119.903 0.551 RESID 49 (I): HA 3.737 3.737 3.867 -0.130 RESID 49 (I): CA 68.102 68.102 64.260 3.842 RESID 49 (I): H 8.885 8.885 7.588 1.297 RESID 50 (A): N 120.394 120.394 122.945 -2.551 RESID 50 (A): HA 4.176 4.176 4.032 0.144 RESID 50 (A): CA 56.296 56.296 54.971 1.325 RESID 50 (A): CB 18.932 18.932 18.137 0.795 RESID 50 (A): H 8.280 8.280 8.704 -0.424 RESID 51 (Y): N 117.083 117.083 120.301 -3.218 RESID 51 (Y): HA 4.434 4.434 4.129 0.305 RESID 51 (Y): CA 62.296 62.296 61.659 0.637 RESID 51 (Y): H 8.250 8.250 8.679 -0.429 RESID 52 (Y): N 118.569 118.569 118.407 0.162 RESID 52 (Y): HA 4.372 4.372 4.030 0.342 RESID 52 (Y): CA 63.752 63.752 60.878 2.874 RESID 52 (Y): H 9.154 9.154 7.837 1.317 RESID 53 (L): N 115.465 115.465 118.571 -3.106 RESID 53 (L): HA 4.645 4.645 4.215 0.430 RESID 53 (L): CA 55.136 55.136 54.551 0.585 RESID 53 (L): H 8.506 8.506 7.804 0.702 RESID 54 (N): N 122.105 122.105 121.712 0.393 RESID 54 (N): HA 4.513 4.513 4.572 -0.059 RESID 54 (N): CA 54.655 54.655 52.919 1.736 RESID 54 (N): CB 38.485 38.485 37.581 0.904 RESID 54 (N): H 8.162 8.162 8.717 -0.555 RESID 55 (T): N 114.942 114.942 119.160 -4.218 RESID 55 (T): HA 5.077 5.077 4.599 0.478 RESID 55 (T): CA 60.889 60.889 59.285 1.604 RESID 55 (T): CB 75.500 75.500 69.931 5.569 RESID 55 (T): H 8.340 8.340 8.076 0.264 RESID 56 (P): HA 4.642 4.642 4.421 0.221 RESID 56 (P): CA 63.276 63.276 62.397 0.879 RESID 56 (P): CB 32.235 32.235 32.295 -0.060 RESID 57 (L): HA 4.234 4.234 3.723 0.511 RESID 57 (L): CA 60.622 60.622 57.125 3.497 RESID 58 (E): N 123.079 123.079 118.590 4.489 RESID 58 (E): HA 4.825 4.825 3.989 0.836 RESID 58 (E): CA 59.809 59.809 58.996 0.813 RESID 58 (E): H 9.450 9.450 8.442 1.008 RESID 59 (D): N 117.677 117.677 119.066 -1.389 RESID 59 (D): HA 4.653 4.653 4.371 0.282 RESID 59 (D): CA 56.625 56.625 56.204 0.421 RESID 59 (D): CB 40.891 40.891 41.141 -0.249 RESID 59 (D): H 8.098 8.098 7.515 0.583 RESID 60 (I): N 119.506 119.506 112.709 6.797 RESID 60 (I): H 8.301 8.301 7.695 0.606 RESID 61 (F): N 115.913 115.913 121.577 -5.664 RESID 61 (F): H 8.611 8.611 7.465 1.146 RESID 62 (Q): N 116.558 116.558 119.424 -2.866 RESID 62 (Q): H 8.871 8.871 8.135 0.736 RESID 63 (W): N 125.624 125.624 125.419 0.205 RESID 63 (W): H 9.578 9.578 8.483 1.095 RESID 64 (Q): N 127.215 127.215 124.036 3.179 RESID 64 (Q): CB 31.573 31.573 31.412 0.161 RESID 64 (Q): H 8.086 8.086 8.250 -0.164 RESID 65 (P): HA 4.773 4.773 4.284 0.489 RESID 65 (P): CA 62.800 62.800 64.231 -1.431 N HA C CA CB H RESID 3 (I): ----- 0.700 ----- -2.720 1.097 ----- RESID 4 (N): 9.065 ----- ----- ----- 0.717 1.291 RESID 6 (L): -4.370 -0.111 ----- 2.984 ----- -0.022 RESID 7 (K): -2.196 -0.020 ----- 2.206 0.514 -0.418 RESID 8 (L): -2.884 0.193 ----- 0.867 0.964 0.034 RESID 9 (I): -0.863 0.340 ----- -0.301 1.061 0.081 RESID 10 (R): 1.011 0.014 ----- 1.692 -0.740 1.011 RESID 11 (E): -2.852 0.125 ----- 1.649 0.911 1.122 RESID 12 (K): 2.335 0.215 ----- 1.202 0.563 0.349 RESID 13 (K): 0.682 0.072 ----- 0.193 -0.724 0.367 RESID 14 (K): -1.208 0.204 ----- 1.300 -0.149 0.114 RESID 15 (I): -2.280 0.334 ----- 0.046 2.374 0.003 RESID 16 (S): 1.378 0.042 ----- 0.142 ----- 0.079 RESID 17 (Q): -1.174 -0.070 ----- 2.787 1.571 0.597 RESID 18 (S): -2.482 ----- ----- ----- ----- 0.796 RESID 19 (E): 1.038 0.205 ----- 0.463 0.795 0.170 RESID 20 (L): -1.125 0.176 ----- 0.476 ----- -0.331 RESID 21 (A): -1.466 -0.295 ----- -0.109 -0.464 0.394 RESID 22 (A): -2.866 0.288 ----- 1.202 -0.087 0.323 RESID 23 (L): -0.807 0.378 ----- 0.851 ----- -0.699 RESID 24 (L): -1.475 0.240 ----- 0.623 ----- -0.324 RESID 25 (E): -3.234 0.076 ----- 0.642 -1.556 0.596 RESID 26 (V): -6.206 0.529 ----- -2.018 ----- 0.852 RESID 27 (S): -2.721 ----- ----- ----- -0.135 0.343 RESID 28 (R): -11.976 -0.130 ----- 0.454 0.026 -0.641 RESID 29 (Q): 1.399 0.182 ----- 1.075 1.002 0.205 RESID 30 (T): 3.220 0.526 ----- 2.241 -1.006 0.788 RESID 31 (I): -2.391 0.090 ----- -0.987 -1.910 -1.667 RESID 32 (N): -0.823 0.038 ----- 1.639 2.022 0.981 RESID 33 (G): 17.668 ----- ----- ----- ----- 0.627 RESID 34 (I): 3.894 0.684 ----- 1.719 2.145 -0.054 RESID 35 (E): 0.470 0.418 ----- 1.496 0.740 0.518 RESID 36 (K): 1.119 0.164 ----- 0.267 -0.110 0.297 RESID 37 (N): -4.373 -0.142 ----- 2.720 -0.383 -0.265 RESID 38 (K): -4.873 0.523 ----- -1.062 1.808 1.071 RESID 39 (Y): -1.512 0.467 ----- -2.962 ----- -0.397 RESID 40 (N): 4.438 ----- ----- ----- 0.891 0.346 RESID 41 (P): ----- -0.269 ----- -1.017 1.663 ----- RESID 42 (S): 5.207 0.084 ----- 0.262 ----- -0.329 RESID 43 (L): -6.054 -0.002 ----- 0.571 ----- 0.539 RESID 44 (Q): -2.526 -0.185 ----- 1.729 1.411 0.391 RESID 45 (L): 0.880 -0.240 ----- -2.382 ----- 0.401 RESID 46 (A): -1.474 0.022 ----- 1.633 2.211 0.907 RESID 47 (L): -2.680 0.436 ----- -0.010 ----- -0.390 RESID 48 (K): 1.932 -0.356 ----- 0.926 ----- 0.468 RESID 49 (I): 0.551 -0.130 ----- 3.842 ----- 1.297 RESID 50 (A): -2.551 0.144 ----- 1.325 0.795 -0.424 RESID 51 (Y): -3.218 0.305 ----- 0.637 ----- -0.429 RESID 52 (Y): 0.162 0.342 ----- 2.874 ----- 1.317 RESID 53 (L): -3.106 0.430 ----- 0.585 ----- 0.702 RESID 54 (N): 0.393 -0.059 ----- 1.736 0.904 -0.555 RESID 55 (T): -4.218 0.478 ----- 1.604 5.569 0.264 RESID 56 (P): ----- 0.221 ----- 0.879 -0.060 ----- RESID 57 (L): ----- 0.511 ----- 3.497 ----- ----- RESID 58 (E): 4.489 0.836 ----- 0.813 ----- 1.008 RESID 59 (D): -1.389 0.282 ----- 0.421 -0.249 0.583 RESID 60 (I): 6.797 ----- ----- ----- ----- 0.606 RESID 61 (F): -5.664 ----- ----- ----- ----- 1.146 RESID 62 (Q): -2.866 ----- ----- ----- ----- 0.736 RESID 63 (W): 0.205 ----- ----- ----- ----- 1.095 RESID 64 (Q): 3.179 ----- ----- ----- 0.161 -0.164 RESID 65 (P): ----- 0.489 ----- -1.431 ----- ----- DATA CS_STAT_INFO N RMS: 4.212 ppm Count: 58 Average Difference: 0.477 +/- 4.222 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 52 Average Difference: -0.188 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.637 ppm Count: 52 Average Difference: -0.755 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 38 Average Difference: -0.630 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 58 Average Difference: -0.328 +/- 0.615 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 121.944 1.079 RESID 2 (I): CB 39.932 39.932 38.636 1.296 RESID 2 (I): H 9.262 9.262 8.146 1.116 RESID 3 (I): HA 4.562 4.562 3.857 0.705 RESID 3 (I): CA 60.783 60.783 62.707 -1.924 RESID 3 (I): CB 39.555 39.555 38.059 1.496 RESID 4 (N): N 124.021 124.021 116.793 7.228 RESID 4 (N): CB 40.713 40.713 39.027 1.686 RESID 4 (N): H 9.186 9.186 8.055 1.131 RESID 6 (L): N 120.649 120.649 125.824 -5.175 RESID 6 (L): HA 3.847 3.847 3.952 -0.105 RESID 6 (L): CA 60.599 60.599 58.227 2.372 RESID 6 (L): H 8.665 8.665 8.894 -0.229 RESID 7 (K): N 118.177 118.177 120.579 -2.402 RESID 7 (K): HA 3.995 3.995 3.975 0.020 RESID 7 (K): CA 61.306 61.306 60.262 1.044 RESID 7 (K): CB 32.434 32.434 32.259 0.175 RESID 7 (K): H 9.035 9.035 9.578 -0.543 RESID 8 (L): N 116.322 116.322 118.981 -2.659 RESID 8 (L): HA 4.253 4.253 4.094 0.159 RESID 8 (L): CA 58.290 58.290 57.544 0.746 RESID 8 (L): CB 42.759 42.759 41.846 0.912 RESID 8 (L): H 7.806 7.806 7.359 0.447 RESID 9 (I): N 119.138 119.138 120.158 -1.020 RESID 9 (I): HA 3.977 3.977 3.688 0.289 RESID 9 (I): CA 63.858 63.858 64.206 -0.348 RESID 9 (I): CB 37.684 37.684 36.412 1.272 RESID 9 (I): H 8.302 8.302 8.507 -0.205 RESID 10 (R): N 120.186 120.186 121.121 -0.935 RESID 10 (R): HA 3.953 3.953 3.892 0.061 RESID 10 (R): CA 61.668 61.668 59.920 1.748 RESID 10 (R): CB 29.394 29.394 30.143 -0.749 RESID 10 (R): H 9.354 9.354 8.958 0.396 RESID 11 (E): N 115.814 115.814 118.500 -2.686 RESID 11 (E): HA 4.264 4.264 4.080 0.184 RESID 11 (E): CA 60.286 60.286 59.093 1.192 RESID 11 (E): CB 29.814 29.814 29.513 0.301 RESID 11 (E): H 8.795 8.795 8.327 0.468 RESID 12 (K): N 122.969 122.969 121.240 1.729 RESID 12 (K): HA 4.286 4.286 4.030 0.256 RESID 12 (K): CA 60.217 60.217 59.313 0.903 RESID 12 (K): CB 32.898 32.898 32.465 0.433 RESID 12 (K): H 8.338 8.338 8.476 -0.138 RESID 13 (K): N 116.324 116.324 117.173 -0.849 RESID 13 (K): HA 4.375 4.375 4.175 0.200 RESID 13 (K): CA 55.931 55.931 56.107 -0.176 RESID 13 (K): CB 31.753 31.753 32.560 -0.808 RESID 13 (K): H 7.863 7.863 8.293 -0.430 RESID 14 (K): N 115.342 115.342 117.679 -2.337 RESID 14 (K): HA 4.108 4.108 3.865 0.243 RESID 14 (K): CA 58.054 58.054 56.773 1.281 RESID 14 (K): CB 29.048 29.048 29.643 -0.595 RESID 14 (K): H 8.153 8.153 7.628 0.525 RESID 15 (I): N 118.356 118.356 121.062 -2.706 RESID 15 (I): HA 4.697 4.697 4.146 0.551 RESID 15 (I): CA 60.680 60.680 61.332 -0.652 RESID 15 (I): CB 41.559 41.559 38.524 3.035 RESID 15 (I): H 7.656 7.656 7.538 0.118 RESID 16 (S): N 125.139 125.139 123.909 1.230 RESID 16 (S): HA 4.634 4.634 4.576 0.058 RESID 16 (S): CA 57.781 57.781 57.814 -0.033 RESID 16 (S): H 9.563 9.563 9.547 0.016 RESID 17 (Q): N 120.188 120.188 122.724 -2.536 RESID 17 (Q): HA 3.942 3.942 3.935 0.007 RESID 17 (Q): CA 62.662 62.662 60.135 2.527 RESID 17 (Q): CB 29.744 29.744 28.242 1.502 RESID 17 (Q): H 9.638 9.638 8.984 0.654 RESID 18 (S): N 113.031 113.031 115.200 -2.169 RESID 18 (S): H 9.094 9.094 8.386 0.708 RESID 19 (E): N 124.044 124.044 121.299 2.745 RESID 19 (E): HA 4.245 4.245 4.084 0.161 RESID 19 (E): CA 59.409 59.409 58.832 0.577 RESID 19 (E): CB 30.439 30.439 29.357 1.082 RESID 19 (E): H 8.444 8.444 8.049 0.395 RESID 20 (L): N 120.001 120.001 120.911 -0.910 RESID 20 (L): HA 4.162 4.162 4.035 0.127 RESID 20 (L): CA 58.450 58.450 57.606 0.844 RESID 20 (L): H 8.403 8.403 8.588 -0.185 RESID 21 (A): N 119.822 119.822 120.563 -0.741 RESID 21 (A): HA 3.659 3.659 3.842 -0.183 RESID 21 (A): CA 54.808 54.808 54.538 0.270 RESID 21 (A): CB 17.756 17.756 18.175 -0.419 RESID 21 (A): H 8.695 8.695 8.843 -0.148 RESID 22 (A): N 117.186 117.186 120.922 -3.736 RESID 22 (A): HA 4.345 4.345 3.969 0.376 RESID 22 (A): CA 55.532 55.532 54.452 1.080 RESID 22 (A): CB 18.553 18.553 18.335 0.218 RESID 22 (A): H 7.910 7.910 7.430 0.480 RESID 23 (L): N 118.505 118.505 118.891 -0.386 RESID 23 (L): HA 4.114 4.114 3.838 0.276 RESID 23 (L): CA 58.127 58.127 57.188 0.939 RESID 23 (L): H 7.609 7.609 8.210 -0.601 RESID 24 (L): N 114.492 114.492 116.358 -1.866 RESID 24 (L): HA 4.349 4.349 4.389 -0.040 RESID 24 (L): CA 55.694 55.694 54.164 1.530 RESID 24 (L): H 7.513 7.513 7.425 0.088 RESID 25 (E): N 114.844 114.844 117.287 -2.443 RESID 25 (E): HA 4.109 4.109 4.019 0.090 RESID 25 (E): CA 58.233 58.233 57.689 0.544 RESID 25 (E): CB 27.893 27.893 29.607 -1.714 RESID 25 (E): H 8.108 8.108 7.413 0.695 RESID 26 (V): N 109.674 109.674 120.339 -10.665 RESID 26 (V): HA 4.833 4.833 4.187 0.646 RESID 26 (V): CA 58.343 58.343 60.895 -2.552 RESID 26 (V): H 8.075 8.075 7.359 0.716 RESID 27 (S): N 114.352 114.352 120.890 -6.538 RESID 27 (S): CB 63.110 63.110 63.685 -0.575 RESID 27 (S): H 8.735 8.735 8.666 0.069 RESID 28 (R): N 115.247 115.247 125.386 -10.139 RESID 28 (R): HA 3.822 3.822 3.921 -0.099 RESID 28 (R): CA 60.758 60.758 60.306 0.452 RESID 28 (R): CB 29.950 29.950 29.913 0.037 RESID 28 (R): H 8.326 8.326 8.922 -0.596 RESID 29 (Q): N 117.283 117.283 115.918 1.365 RESID 29 (Q): HA 4.262 4.262 4.111 0.151 RESID 29 (Q): CA 60.013 60.013 58.596 1.417 RESID 29 (Q): CB 28.468 28.468 27.537 0.931 RESID 29 (Q): H 8.929 8.929 8.684 0.245 RESID 30 (T): N 119.955 119.955 115.247 4.708 RESID 30 (T): HA 4.517 4.517 4.101 0.416 RESID 30 (T): CA 68.781 68.781 66.013 2.768 RESID 30 (T): CB 67.567 67.567 68.740 -1.173 RESID 30 (T): H 8.231 8.231 7.926 0.305 RESID 31 (I): N 118.777 118.777 122.051 -3.274 RESID 31 (I): HA 3.862 3.862 3.829 0.033 RESID 31 (I): CA 61.929 61.929 62.660 -0.730 RESID 31 (I): CB 35.977 35.977 37.879 -1.901 RESID 31 (I): H 7.222 7.222 7.489 -0.267 RESID 32 (N): N 118.007 118.007 119.736 -1.729 RESID 32 (N): HA 4.434 4.434 4.326 0.108 RESID 32 (N): CA 58.052 58.052 56.303 1.749 RESID 32 (N): CB 40.081 40.081 38.022 2.059 RESID 32 (N): H 8.755 8.755 8.860 -0.105 RESID 33 (G): N 124.878 124.878 107.818 17.060 RESID 33 (G): H 8.751 8.751 7.670 1.081 RESID 34 (I): N 122.256 122.256 117.962 4.294 RESID 34 (I): HA 4.375 4.375 3.440 0.935 RESID 34 (I): CA 65.454 65.454 63.797 1.657 RESID 34 (I): CB 39.186 39.186 37.072 2.114 RESID 34 (I): H 8.307 8.307 8.501 -0.194 RESID 35 (E): N 120.621 120.621 120.422 0.199 RESID 35 (E): HA 4.377 4.377 4.071 0.306 RESID 35 (E): CA 60.592 60.592 59.123 1.469 RESID 35 (E): CB 29.752 29.752 29.269 0.483 RESID 35 (E): H 8.709 8.709 8.793 -0.084 RESID 36 (K): N 115.927 115.927 116.126 -0.199 RESID 36 (K): HA 4.666 4.666 4.505 0.161 RESID 36 (K): CA 56.284 56.284 57.122 -0.838 RESID 36 (K): CB 32.839 32.839 33.318 -0.479 RESID 36 (K): H 8.188 8.188 8.011 0.177 RESID 37 (N): N 114.474 114.474 118.703 -4.229 RESID 37 (N): HA 4.797 4.797 4.398 0.399 RESID 37 (N): CA 55.434 55.434 53.034 2.400 RESID 37 (N): CB 37.804 37.804 38.442 -0.638 RESID 37 (N): H 8.301 8.301 8.570 -0.269 RESID 38 (K): N 115.022 115.022 119.287 -4.265 RESID 38 (K): HA 4.527 4.527 3.957 0.570 RESID 38 (K): CA 56.614 56.614 57.604 -0.990 RESID 38 (K): CB 34.086 34.086 32.659 1.427 RESID 38 (K): H 8.824 8.824 7.658 1.166 RESID 39 (Y): N 117.018 117.018 116.646 0.372 RESID 39 (Y): HA 4.773 4.773 4.438 0.335 RESID 39 (Y): CA 56.377 56.377 56.327 0.050 RESID 39 (Y): H 7.161 7.161 7.273 -0.112 RESID 40 (N): N 123.636 123.636 120.012 3.624 RESID 40 (N): CB 39.376 39.376 38.112 1.264 RESID 40 (N): H 8.967 8.967 8.712 0.255 RESID 41 (P): HA 3.953 3.953 4.072 -0.119 RESID 41 (P): CA 63.470 63.470 63.422 0.048 RESID 41 (P): CB 32.461 32.461 31.908 0.553 RESID 42 (S): N 125.765 125.765 118.328 7.437 RESID 42 (S): HA 4.634 4.634 4.464 0.170 RESID 42 (S): CA 58.198 58.198 57.471 0.727 RESID 42 (S): H 8.170 8.170 8.024 0.146 RESID 43 (L): N 120.617 120.617 123.159 -2.542 RESID 43 (L): HA 4.077 4.077 3.937 0.140 RESID 43 (L): CA 59.245 59.245 58.151 1.094 RESID 43 (L): H 9.385 9.385 8.588 0.797 RESID 44 (Q): N 115.972 115.972 117.509 -1.537 RESID 44 (Q): HA 3.798 3.798 3.856 -0.058 RESID 44 (Q): CA 60.872 60.872 58.391 2.482 RESID 44 (Q): CB 29.150 29.150 27.538 1.612 RESID 44 (Q): H 9.015 9.015 8.184 0.831 RESID 45 (L): N 119.443 119.443 120.390 -0.947 RESID 45 (L): HA 3.723 3.723 4.089 -0.366 RESID 45 (L): CA 54.862 54.862 56.903 -2.041 RESID 45 (L): H 8.192 8.192 7.809 0.383 RESID 46 (A): N 120.485 120.485 122.148 -1.663 RESID 46 (A): HA 4.123 4.123 3.985 0.138 RESID 46 (A): CA 56.485 56.485 54.929 1.556 RESID 46 (A): CB 20.741 20.741 18.069 2.672 RESID 46 (A): H 8.594 8.594 8.238 0.356 RESID 47 (L): N 116.554 116.554 118.768 -2.214 RESID 47 (L): HA 4.275 4.275 3.857 0.418 RESID 47 (L): CA 58.401 58.401 58.111 0.290 RESID 47 (L): H 8.824 8.824 8.814 0.010 RESID 48 (K): N 121.029 121.029 119.604 1.425 RESID 48 (K): HA 3.744 3.744 4.001 -0.257 RESID 48 (K): CA 60.727 60.727 59.502 1.225 RESID 48 (K): H 8.131 8.131 7.584 0.547 RESID 49 (I): N 120.454 120.454 119.798 0.656 RESID 49 (I): HA 3.737 3.737 3.940 -0.203 RESID 49 (I): CA 68.102 68.102 63.388 4.714 RESID 49 (I): H 8.885 8.885 7.509 1.376 RESID 50 (A): N 120.394 120.394 122.851 -2.457 RESID 50 (A): HA 4.176 4.176 4.148 0.028 RESID 50 (A): CA 56.296 56.296 54.581 1.715 RESID 50 (A): CB 18.932 18.932 18.532 0.400 RESID 50 (A): H 8.280 8.280 8.708 -0.428 RESID 51 (Y): N 117.083 117.083 119.396 -2.313 RESID 51 (Y): HA 4.434 4.434 4.050 0.384 RESID 51 (Y): CA 62.296 62.296 61.502 0.794 RESID 51 (Y): H 8.250 8.250 8.141 0.109 RESID 52 (Y): N 118.569 118.569 115.121 3.448 RESID 52 (Y): HA 4.372 4.372 4.183 0.189 RESID 52 (Y): CA 63.752 63.752 60.743 3.009 RESID 52 (Y): H 9.154 9.154 7.676 1.478 RESID 53 (L): N 115.465 115.465 119.489 -4.024 RESID 53 (L): HA 4.645 4.645 4.164 0.481 RESID 53 (L): CA 55.136 55.136 55.656 -0.520 RESID 53 (L): H 8.506 8.506 7.922 0.584 RESID 54 (N): N 122.105 122.105 115.407 6.698 RESID 54 (N): HA 4.513 4.513 4.627 -0.114 RESID 54 (N): CA 54.655 54.655 53.924 0.731 RESID 54 (N): CB 38.485 38.485 38.223 0.262 RESID 54 (N): H 8.162 8.162 8.415 -0.253 RESID 55 (T): N 114.942 114.942 112.487 2.455 RESID 55 (T): HA 5.077 5.077 4.782 0.295 RESID 55 (T): CA 60.889 60.889 58.690 2.199 RESID 55 (T): CB 75.500 75.500 69.652 5.848 RESID 55 (T): H 8.340 8.340 7.546 0.794 RESID 56 (P): HA 4.642 4.642 4.514 0.128 RESID 56 (P): CA 63.276 63.276 62.685 0.591 RESID 56 (P): CB 32.235 32.235 32.557 -0.322 RESID 57 (L): HA 4.234 4.234 3.980 0.254 RESID 57 (L): CA 60.622 60.622 58.594 2.028 RESID 58 (E): N 123.079 123.079 117.365 5.714 RESID 58 (E): HA 4.825 4.825 4.118 0.707 RESID 58 (E): CA 59.809 59.809 59.188 0.621 RESID 58 (E): H 9.450 9.450 8.798 0.652 RESID 59 (D): N 117.677 117.677 119.123 -1.446 RESID 59 (D): HA 4.653 4.653 4.482 0.171 RESID 59 (D): CA 56.625 56.625 56.334 0.291 RESID 59 (D): CB 40.891 40.891 41.170 -0.279 RESID 59 (D): H 8.098 8.098 7.588 0.510 RESID 60 (I): N 119.506 119.506 118.652 0.854 RESID 60 (I): H 8.301 8.301 7.389 0.912 RESID 61 (F): N 115.913 115.913 121.933 -6.020 RESID 61 (F): H 8.611 8.611 8.445 0.166 RESID 62 (Q): N 116.558 116.558 124.681 -8.123 RESID 62 (Q): H 8.871 8.871 7.435 1.436 RESID 63 (W): N 125.624 125.624 120.812 4.812 RESID 63 (W): H 9.578 9.578 7.646 1.931 RESID 64 (Q): N 127.215 127.215 122.785 4.430 RESID 64 (Q): CB 31.573 31.573 28.672 2.901 RESID 64 (Q): H 8.086 8.086 8.294 -0.208 RESID 65 (P): HA 4.773 4.773 4.342 0.431 RESID 65 (P): CA 62.800 62.800 63.877 -1.077 N HA C CA CB H RESID 3 (I): ----- 0.705 ----- -1.924 1.496 ----- RESID 4 (N): 7.228 ----- ----- ----- 1.686 1.131 RESID 6 (L): -5.175 -0.105 ----- 2.372 ----- -0.229 RESID 7 (K): -2.402 0.020 ----- 1.044 0.175 -0.543 RESID 8 (L): -2.659 0.159 ----- 0.746 0.912 0.447 RESID 9 (I): -1.020 0.289 ----- -0.348 1.272 -0.205 RESID 10 (R): -0.935 0.061 ----- 1.748 -0.749 0.396 RESID 11 (E): -2.686 0.184 ----- 1.192 0.301 0.468 RESID 12 (K): 1.729 0.256 ----- 0.903 0.433 -0.138 RESID 13 (K): -0.849 0.200 ----- -0.176 -0.808 -0.430 RESID 14 (K): -2.337 0.243 ----- 1.281 -0.595 0.525 RESID 15 (I): -2.706 0.551 ----- -0.652 3.035 0.118 RESID 16 (S): 1.230 0.058 ----- -0.033 ----- 0.016 RESID 17 (Q): -2.536 0.007 ----- 2.527 1.502 0.654 RESID 18 (S): -2.169 ----- ----- ----- ----- 0.708 RESID 19 (E): 2.745 0.161 ----- 0.577 1.082 0.395 RESID 20 (L): -0.910 0.127 ----- 0.844 ----- -0.185 RESID 21 (A): -0.741 -0.183 ----- 0.270 -0.419 -0.148 RESID 22 (A): -3.736 0.376 ----- 1.080 0.218 0.480 RESID 23 (L): -0.386 0.276 ----- 0.939 ----- -0.601 RESID 24 (L): -1.866 -0.040 ----- 1.530 ----- 0.088 RESID 25 (E): -2.443 0.090 ----- 0.544 -1.714 0.695 RESID 26 (V): -10.665 0.646 ----- -2.552 ----- 0.716 RESID 27 (S): -6.538 ----- ----- ----- -0.575 0.069 RESID 28 (R): -10.139 -0.099 ----- 0.452 0.037 -0.596 RESID 29 (Q): 1.365 0.151 ----- 1.417 0.931 0.245 RESID 30 (T): 4.708 0.416 ----- 2.768 -1.173 0.305 RESID 31 (I): -3.274 0.033 ----- -0.730 -1.901 -0.267 RESID 32 (N): -1.729 0.108 ----- 1.749 2.059 -0.105 RESID 33 (G): 17.060 ----- ----- ----- ----- 1.081 RESID 34 (I): 4.294 0.935 ----- 1.657 2.114 -0.194 RESID 35 (E): 0.199 0.306 ----- 1.469 0.483 -0.084 RESID 36 (K): -0.199 0.161 ----- -0.838 -0.479 0.177 RESID 37 (N): -4.229 0.399 ----- 2.400 -0.638 -0.269 RESID 38 (K): -4.265 0.570 ----- -0.990 1.427 1.166 RESID 39 (Y): 0.372 0.335 ----- 0.050 ----- -0.112 RESID 40 (N): 3.624 ----- ----- ----- 1.264 0.255 RESID 41 (P): ----- -0.119 ----- 0.048 0.553 ----- RESID 42 (S): 7.437 0.170 ----- 0.727 ----- 0.146 RESID 43 (L): -2.542 0.140 ----- 1.094 ----- 0.797 RESID 44 (Q): -1.537 -0.058 ----- 2.482 1.612 0.831 RESID 45 (L): -0.947 -0.366 ----- -2.041 ----- 0.383 RESID 46 (A): -1.663 0.138 ----- 1.556 2.672 0.356 RESID 47 (L): -2.214 0.418 ----- 0.290 ----- 0.010 RESID 48 (K): 1.425 -0.257 ----- 1.225 ----- 0.547 RESID 49 (I): 0.656 -0.203 ----- 4.714 ----- 1.376 RESID 50 (A): -2.457 0.028 ----- 1.715 0.400 -0.428 RESID 51 (Y): -2.313 0.384 ----- 0.794 ----- 0.109 RESID 52 (Y): 3.448 0.189 ----- 3.009 ----- 1.478 RESID 53 (L): -4.024 0.481 ----- -0.520 ----- 0.584 RESID 54 (N): 6.698 -0.114 ----- 0.731 0.262 -0.253 RESID 55 (T): 2.455 0.295 ----- 2.199 5.848 0.794 RESID 56 (P): ----- 0.128 ----- 0.591 -0.322 ----- RESID 57 (L): ----- 0.254 ----- 2.028 ----- ----- RESID 58 (E): 5.714 0.707 ----- 0.621 ----- 0.652 RESID 59 (D): -1.446 0.171 ----- 0.291 -0.279 0.510 RESID 60 (I): 0.854 ----- ----- ----- ----- 0.912 RESID 61 (F): -6.020 ----- ----- ----- ----- 0.166 RESID 62 (Q): -8.123 ----- ----- ----- ----- 1.436 RESID 63 (W): 4.812 ----- ----- ----- ----- 1.931 RESID 64 (Q): 4.430 ----- ----- ----- 2.901 -0.208 RESID 65 (P): ----- 0.431 ----- -1.077 ----- ----- DATA CS_STAT_INFO N RMS: 4.483 ppm Count: 58 Average Difference: 0.454 +/- 4.499 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 52 Average Difference: -0.196 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.554 ppm Count: 52 Average Difference: -0.804 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.617 ppm Count: 38 Average Difference: -0.693 +/- 1.481 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 58 Average Difference: -0.332 +/- 0.566 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 117.502 5.521 RESID 2 (I): CB 39.932 39.932 38.939 0.993 RESID 2 (I): H 9.262 9.262 8.181 1.081 RESID 3 (I): HA 4.562 4.562 4.001 0.561 RESID 3 (I): CA 60.783 60.783 61.245 -0.462 RESID 3 (I): CB 39.555 39.555 38.023 1.532 RESID 4 (N): N 124.021 124.021 128.349 -4.328 RESID 4 (N): CB 40.713 40.713 37.345 3.368 RESID 4 (N): H 9.186 9.186 8.816 0.370 RESID 6 (L): N 120.649 120.649 122.084 -1.435 RESID 6 (L): HA 3.847 3.847 3.969 -0.122 RESID 6 (L): CA 60.599 60.599 58.547 2.052 RESID 6 (L): H 8.665 8.665 8.090 0.575 RESID 7 (K): N 118.177 118.177 119.516 -1.339 RESID 7 (K): HA 3.995 3.995 3.970 0.025 RESID 7 (K): CA 61.306 61.306 59.370 1.935 RESID 7 (K): CB 32.434 32.434 31.335 1.099 RESID 7 (K): H 9.035 9.035 7.859 1.176 RESID 8 (L): N 116.322 116.322 121.327 -5.005 RESID 8 (L): HA 4.253 4.253 4.145 0.108 RESID 8 (L): CA 58.290 58.290 57.451 0.839 RESID 8 (L): CB 42.759 42.759 41.578 1.181 RESID 8 (L): H 7.806 7.806 7.691 0.115 RESID 9 (I): N 119.138 119.138 119.910 -0.772 RESID 9 (I): HA 3.977 3.977 3.676 0.301 RESID 9 (I): CA 63.858 63.858 63.743 0.115 RESID 9 (I): CB 37.684 37.684 36.238 1.446 RESID 9 (I): H 8.302 8.302 8.191 0.111 RESID 10 (R): N 120.186 120.186 119.732 0.454 RESID 10 (R): HA 3.953 3.953 3.945 0.008 RESID 10 (R): CA 61.668 61.668 60.218 1.450 RESID 10 (R): CB 29.394 29.394 29.841 -0.447 RESID 10 (R): H 9.354 9.354 7.796 1.558 RESID 11 (E): N 115.814 115.814 118.271 -2.457 RESID 11 (E): HA 4.264 4.264 4.173 0.091 RESID 11 (E): CA 60.286 60.286 58.516 1.770 RESID 11 (E): CB 29.814 29.814 28.966 0.848 RESID 11 (E): H 8.795 8.795 7.621 1.174 RESID 12 (K): N 122.969 122.969 120.353 2.616 RESID 12 (K): HA 4.286 4.286 4.072 0.214 RESID 12 (K): CA 60.217 60.217 59.002 1.215 RESID 12 (K): CB 32.898 32.898 32.548 0.350 RESID 12 (K): H 8.338 8.338 8.403 -0.065 RESID 13 (K): N 116.324 116.324 116.245 0.079 RESID 13 (K): HA 4.375 4.375 4.255 0.120 RESID 13 (K): CA 55.931 55.931 55.525 0.406 RESID 13 (K): CB 31.753 31.753 32.538 -0.785 RESID 13 (K): H 7.863 7.863 8.226 -0.363 RESID 14 (K): N 115.342 115.342 116.709 -1.367 RESID 14 (K): HA 4.108 4.108 3.920 0.188 RESID 14 (K): CA 58.054 58.054 56.826 1.228 RESID 14 (K): CB 29.048 29.048 29.272 -0.224 RESID 14 (K): H 8.153 8.153 7.680 0.473 RESID 15 (I): N 118.356 118.356 121.076 -2.720 RESID 15 (I): HA 4.697 4.697 4.191 0.506 RESID 15 (I): CA 60.680 60.680 61.343 -0.662 RESID 15 (I): CB 41.559 41.559 38.127 3.432 RESID 15 (I): H 7.656 7.656 7.588 0.068 RESID 16 (S): N 125.139 125.139 124.131 1.008 RESID 16 (S): HA 4.634 4.634 4.579 0.055 RESID 16 (S): CA 57.781 57.781 58.004 -0.223 RESID 16 (S): H 9.563 9.563 9.617 -0.054 RESID 17 (Q): N 120.188 120.188 124.254 -4.066 RESID 17 (Q): HA 3.942 3.942 3.973 -0.031 RESID 17 (Q): CA 62.662 62.662 60.002 2.660 RESID 17 (Q): CB 29.744 29.744 28.061 1.683 RESID 17 (Q): H 9.638 9.638 9.052 0.586 RESID 18 (S): N 113.031 113.031 115.069 -2.038 RESID 18 (S): H 9.094 9.094 8.370 0.724 RESID 19 (E): N 124.044 124.044 121.824 2.220 RESID 19 (E): HA 4.245 4.245 4.196 0.049 RESID 19 (E): CA 59.409 59.409 59.064 0.345 RESID 19 (E): CB 30.439 30.439 29.594 0.845 RESID 19 (E): H 8.444 8.444 8.091 0.353 RESID 20 (L): N 120.001 120.001 121.993 -1.992 RESID 20 (L): HA 4.162 4.162 3.879 0.283 RESID 20 (L): CA 58.450 58.450 57.687 0.763 RESID 20 (L): H 8.403 8.403 8.782 -0.379 RESID 21 (A): N 119.822 119.822 121.069 -1.247 RESID 21 (A): HA 3.659 3.659 3.877 -0.218 RESID 21 (A): CA 54.808 54.808 54.717 0.091 RESID 21 (A): CB 17.756 17.756 17.907 -0.151 RESID 21 (A): H 8.695 8.695 8.610 0.085 RESID 22 (A): N 117.186 117.186 120.276 -3.090 RESID 22 (A): HA 4.345 4.345 4.197 0.148 RESID 22 (A): CA 55.532 55.532 54.371 1.161 RESID 22 (A): CB 18.553 18.553 18.622 -0.069 RESID 22 (A): H 7.910 7.910 7.235 0.675 RESID 23 (L): N 118.505 118.505 118.769 -0.264 RESID 23 (L): HA 4.114 4.114 3.878 0.236 RESID 23 (L): CA 58.127 58.127 57.291 0.835 RESID 23 (L): H 7.609 7.609 7.637 -0.028 RESID 24 (L): N 114.492 114.492 115.352 -0.860 RESID 24 (L): HA 4.349 4.349 4.188 0.161 RESID 24 (L): CA 55.694 55.694 54.657 1.037 RESID 24 (L): H 7.513 7.513 7.539 -0.026 RESID 25 (E): N 114.844 114.844 117.728 -2.884 RESID 25 (E): HA 4.109 4.109 4.094 0.015 RESID 25 (E): CA 58.233 58.233 57.997 0.236 RESID 25 (E): CB 27.893 27.893 29.979 -2.086 RESID 25 (E): H 8.108 8.108 7.503 0.605 RESID 26 (V): N 109.674 109.674 116.041 -6.367 RESID 26 (V): HA 4.833 4.833 4.385 0.448 RESID 26 (V): CA 58.343 58.343 59.928 -1.585 RESID 26 (V): H 8.075 8.075 7.292 0.783 RESID 27 (S): N 114.352 114.352 119.503 -5.151 RESID 27 (S): CB 63.110 63.110 63.348 -0.238 RESID 27 (S): H 8.735 8.735 8.507 0.228 RESID 28 (R): N 115.247 115.247 127.086 -11.839 RESID 28 (R): HA 3.822 3.822 3.939 -0.117 RESID 28 (R): CA 60.758 60.758 59.858 0.899 RESID 28 (R): CB 29.950 29.950 29.932 0.018 RESID 28 (R): H 8.326 8.326 8.966 -0.640 RESID 29 (Q): N 117.283 117.283 117.535 -0.252 RESID 29 (Q): HA 4.262 4.262 4.048 0.214 RESID 29 (Q): CA 60.013 60.013 59.028 0.985 RESID 29 (Q): CB 28.468 28.468 28.071 0.397 RESID 29 (Q): H 8.929 8.929 8.640 0.289 RESID 30 (T): N 119.955 119.955 114.379 5.576 RESID 30 (T): HA 4.517 4.517 4.082 0.435 RESID 30 (T): CA 68.781 68.781 65.677 3.103 RESID 30 (T): CB 67.567 67.567 68.516 -0.949 RESID 30 (T): H 8.231 8.231 7.587 0.644 RESID 31 (I): N 118.777 118.777 121.969 -3.192 RESID 31 (I): HA 3.862 3.862 3.742 0.120 RESID 31 (I): CA 61.929 61.929 61.784 0.145 RESID 31 (I): CB 35.977 35.977 36.665 -0.688 RESID 31 (I): H 7.222 7.222 7.346 -0.124 RESID 32 (N): N 118.007 118.007 119.512 -1.505 RESID 32 (N): HA 4.434 4.434 4.341 0.093 RESID 32 (N): CA 58.052 58.052 56.271 1.781 RESID 32 (N): CB 40.081 40.081 37.562 2.519 RESID 32 (N): H 8.755 8.755 9.102 -0.347 RESID 33 (G): N 124.878 124.878 108.253 16.625 RESID 33 (G): H 8.751 8.751 7.746 1.005 RESID 34 (I): N 122.256 122.256 117.826 4.430 RESID 34 (I): HA 4.375 4.375 3.617 0.758 RESID 34 (I): CA 65.454 65.454 63.552 1.902 RESID 34 (I): CB 39.186 39.186 37.181 2.005 RESID 34 (I): H 8.307 8.307 8.547 -0.240 RESID 35 (E): N 120.621 120.621 120.716 -0.095 RESID 35 (E): HA 4.377 4.377 4.022 0.355 RESID 35 (E): CA 60.592 60.592 59.291 1.301 RESID 35 (E): CB 29.752 29.752 29.498 0.254 RESID 35 (E): H 8.709 8.709 8.879 -0.170 RESID 36 (K): N 115.927 115.927 116.287 -0.360 RESID 36 (K): HA 4.666 4.666 4.311 0.355 RESID 36 (K): CA 56.284 56.284 56.289 -0.005 RESID 36 (K): CB 32.839 32.839 32.786 0.053 RESID 36 (K): H 8.188 8.188 7.592 0.596 RESID 37 (N): N 114.474 114.474 117.997 -3.523 RESID 37 (N): HA 4.797 4.797 4.788 0.009 RESID 37 (N): CA 55.434 55.434 52.809 2.625 RESID 37 (N): CB 37.804 37.804 38.544 -0.740 RESID 37 (N): H 8.301 8.301 8.353 -0.052 RESID 38 (K): N 115.022 115.022 120.790 -5.768 RESID 38 (K): HA 4.527 4.527 4.008 0.519 RESID 38 (K): CA 56.614 56.614 55.787 0.827 RESID 38 (K): CB 34.086 34.086 31.112 2.974 RESID 38 (K): H 8.824 8.824 7.479 1.345 RESID 39 (Y): N 117.018 117.018 118.186 -1.168 RESID 39 (Y): HA 4.773 4.773 4.388 0.385 RESID 39 (Y): CA 56.377 56.377 57.744 -1.367 RESID 39 (Y): H 7.161 7.161 7.623 -0.462 RESID 40 (N): N 123.636 123.636 119.618 4.018 RESID 40 (N): CB 39.376 39.376 39.123 0.253 RESID 40 (N): H 8.967 8.967 8.515 0.452 RESID 41 (P): HA 3.953 3.953 4.340 -0.387 RESID 41 (P): CA 63.470 63.470 64.020 -0.550 RESID 41 (P): CB 32.461 32.461 31.732 0.729 RESID 42 (S): N 125.765 125.765 119.365 6.400 RESID 42 (S): HA 4.634 4.634 4.557 0.077 RESID 42 (S): CA 58.198 58.198 56.677 1.521 RESID 42 (S): H 8.170 8.170 8.425 -0.255 RESID 43 (L): N 120.617 120.617 124.718 -4.101 RESID 43 (L): HA 4.077 4.077 3.978 0.099 RESID 43 (L): CA 59.245 59.245 58.852 0.393 RESID 43 (L): H 9.385 9.385 8.892 0.493 RESID 44 (Q): N 115.972 115.972 116.903 -0.931 RESID 44 (Q): HA 3.798 3.798 3.882 -0.084 RESID 44 (Q): CA 60.872 60.872 59.062 1.810 RESID 44 (Q): CB 29.150 29.150 27.735 1.415 RESID 44 (Q): H 9.015 9.015 8.583 0.432 RESID 45 (L): N 119.443 119.443 120.059 -0.616 RESID 45 (L): HA 3.723 3.723 4.109 -0.386 RESID 45 (L): CA 54.862 54.862 56.982 -2.120 RESID 45 (L): H 8.192 8.192 8.015 0.177 RESID 46 (A): N 120.485 120.485 122.469 -1.984 RESID 46 (A): HA 4.123 4.123 3.938 0.185 RESID 46 (A): CA 56.485 56.485 55.134 1.351 RESID 46 (A): CB 20.741 20.741 18.255 2.486 RESID 46 (A): H 8.594 8.594 8.953 -0.359 RESID 47 (L): N 116.554 116.554 117.887 -1.333 RESID 47 (L): HA 4.275 4.275 3.564 0.711 RESID 47 (L): CA 58.401 58.401 57.797 0.604 RESID 47 (L): H 8.824 8.824 8.876 -0.052 RESID 48 (K): N 121.029 121.029 118.656 2.373 RESID 48 (K): HA 3.744 3.744 3.715 0.029 RESID 48 (K): CA 60.727 60.727 58.570 2.157 RESID 48 (K): H 8.131 8.131 7.250 0.881 RESID 49 (I): N 120.454 120.454 119.678 0.776 RESID 49 (I): HA 3.737 3.737 3.846 -0.109 RESID 49 (I): CA 68.102 68.102 63.087 5.015 RESID 49 (I): H 8.885 8.885 7.484 1.401 RESID 50 (A): N 120.394 120.394 123.693 -3.299 RESID 50 (A): HA 4.176 4.176 3.989 0.187 RESID 50 (A): CA 56.296 56.296 55.088 1.208 RESID 50 (A): CB 18.932 18.932 18.291 0.641 RESID 50 (A): H 8.280 8.280 8.710 -0.430 RESID 51 (Y): N 117.083 117.083 116.305 0.778 RESID 51 (Y): HA 4.434 4.434 4.223 0.211 RESID 51 (Y): CA 62.296 62.296 60.257 2.039 RESID 51 (Y): H 8.250 8.250 7.877 0.373 RESID 52 (Y): N 118.569 118.569 118.887 -0.318 RESID 52 (Y): HA 4.372 4.372 4.373 -0.001 RESID 52 (Y): CA 63.752 63.752 60.196 3.556 RESID 52 (Y): H 9.154 9.154 7.483 1.671 RESID 53 (L): N 115.465 115.465 119.447 -3.982 RESID 53 (L): HA 4.645 4.645 4.262 0.383 RESID 53 (L): CA 55.136 55.136 54.340 0.796 RESID 53 (L): H 8.506 8.506 8.239 0.267 RESID 54 (N): N 122.105 122.105 123.819 -1.714 RESID 54 (N): HA 4.513 4.513 4.740 -0.227 RESID 54 (N): CA 54.655 54.655 53.485 1.170 RESID 54 (N): CB 38.485 38.485 37.474 1.011 RESID 54 (N): H 8.162 8.162 9.024 -0.862 RESID 55 (T): N 114.942 114.942 117.503 -2.561 RESID 55 (T): HA 5.077 5.077 4.514 0.563 RESID 55 (T): CA 60.889 60.889 60.760 0.129 RESID 55 (T): CB 75.500 75.500 71.375 4.125 RESID 55 (T): H 8.340 8.340 8.365 -0.025 RESID 56 (P): HA 4.642 4.642 4.688 -0.046 RESID 56 (P): CA 63.276 63.276 62.726 0.550 RESID 56 (P): CB 32.235 32.235 32.666 -0.430 RESID 57 (L): HA 4.234 4.234 3.974 0.260 RESID 57 (L): CA 60.622 60.622 58.211 2.411 RESID 58 (E): N 123.079 123.079 118.517 4.562 RESID 58 (E): HA 4.825 4.825 3.952 0.873 RESID 58 (E): CA 59.809 59.809 59.593 0.216 RESID 58 (E): H 9.450 9.450 8.626 0.824 RESID 59 (D): N 117.677 117.677 117.283 0.394 RESID 59 (D): HA 4.653 4.653 4.475 0.178 RESID 59 (D): CA 56.625 56.625 56.480 0.145 RESID 59 (D): CB 40.891 40.891 40.968 -0.077 RESID 59 (D): H 8.098 8.098 7.699 0.399 RESID 60 (I): N 119.506 119.506 118.890 0.616 RESID 60 (I): H 8.301 8.301 7.326 0.975 RESID 61 (F): N 115.913 115.913 120.457 -4.544 RESID 61 (F): H 8.611 8.611 8.836 -0.225 RESID 62 (Q): N 116.558 116.558 123.238 -6.680 RESID 62 (Q): H 8.871 8.871 8.125 0.746 RESID 63 (W): N 125.624 125.624 113.580 12.044 RESID 63 (W): H 9.578 9.578 6.915 2.663 RESID 64 (Q): N 127.215 127.215 119.524 7.691 RESID 64 (Q): CB 31.573 31.573 30.602 0.971 RESID 64 (Q): H 8.086 8.086 8.490 -0.404 RESID 65 (P): HA 4.773 4.773 4.465 0.308 RESID 65 (P): CA 62.800 62.800 63.728 -0.928 N HA C CA CB H RESID 3 (I): ----- 0.561 ----- -0.462 1.532 ----- RESID 4 (N): -4.328 ----- ----- ----- 3.368 0.370 RESID 6 (L): -1.435 -0.122 ----- 2.052 ----- 0.575 RESID 7 (K): -1.339 0.025 ----- 1.935 1.099 1.176 RESID 8 (L): -5.005 0.108 ----- 0.839 1.181 0.115 RESID 9 (I): -0.772 0.301 ----- 0.115 1.446 0.111 RESID 10 (R): 0.454 0.008 ----- 1.450 -0.447 1.558 RESID 11 (E): -2.457 0.091 ----- 1.770 0.848 1.174 RESID 12 (K): 2.616 0.214 ----- 1.215 0.350 -0.065 RESID 13 (K): 0.079 0.120 ----- 0.406 -0.785 -0.363 RESID 14 (K): -1.367 0.188 ----- 1.228 -0.224 0.473 RESID 15 (I): -2.720 0.506 ----- -0.662 3.432 0.068 RESID 16 (S): 1.008 0.055 ----- -0.223 ----- -0.054 RESID 17 (Q): -4.066 -0.031 ----- 2.660 1.683 0.586 RESID 18 (S): -2.038 ----- ----- ----- ----- 0.724 RESID 19 (E): 2.220 0.049 ----- 0.345 0.845 0.353 RESID 20 (L): -1.992 0.283 ----- 0.763 ----- -0.379 RESID 21 (A): -1.247 -0.218 ----- 0.091 -0.151 0.085 RESID 22 (A): -3.090 0.148 ----- 1.161 -0.069 0.675 RESID 23 (L): -0.264 0.236 ----- 0.835 ----- -0.028 RESID 24 (L): -0.860 0.161 ----- 1.037 ----- -0.026 RESID 25 (E): -2.884 0.015 ----- 0.236 -2.086 0.605 RESID 26 (V): -6.367 0.448 ----- -1.585 ----- 0.783 RESID 27 (S): -5.151 ----- ----- ----- -0.238 0.228 RESID 28 (R): -11.839 -0.117 ----- 0.899 0.018 -0.640 RESID 29 (Q): -0.252 0.214 ----- 0.985 0.397 0.289 RESID 30 (T): 5.576 0.435 ----- 3.103 -0.949 0.644 RESID 31 (I): -3.192 0.120 ----- 0.145 -0.688 -0.124 RESID 32 (N): -1.505 0.093 ----- 1.781 2.519 -0.347 RESID 33 (G): 16.625 ----- ----- ----- ----- 1.005 RESID 34 (I): 4.430 0.758 ----- 1.902 2.005 -0.240 RESID 35 (E): -0.095 0.355 ----- 1.301 0.254 -0.170 RESID 36 (K): -0.360 0.355 ----- -0.005 0.053 0.596 RESID 37 (N): -3.523 0.009 ----- 2.625 -0.740 -0.052 RESID 38 (K): -5.768 0.519 ----- 0.827 2.974 1.345 RESID 39 (Y): -1.168 0.385 ----- -1.367 ----- -0.462 RESID 40 (N): 4.018 ----- ----- ----- 0.253 0.452 RESID 41 (P): ----- -0.387 ----- -0.550 0.729 ----- RESID 42 (S): 6.400 0.077 ----- 1.521 ----- -0.255 RESID 43 (L): -4.101 0.099 ----- 0.393 ----- 0.493 RESID 44 (Q): -0.931 -0.084 ----- 1.810 1.415 0.432 RESID 45 (L): -0.616 -0.386 ----- -2.120 ----- 0.177 RESID 46 (A): -1.984 0.185 ----- 1.351 2.486 -0.359 RESID 47 (L): -1.333 0.711 ----- 0.604 ----- -0.052 RESID 48 (K): 2.373 0.029 ----- 2.157 ----- 0.881 RESID 49 (I): 0.776 -0.109 ----- 5.015 ----- 1.401 RESID 50 (A): -3.299 0.187 ----- 1.208 0.641 -0.430 RESID 51 (Y): 0.778 0.211 ----- 2.039 ----- 0.373 RESID 52 (Y): -0.318 -0.001 ----- 3.556 ----- 1.671 RESID 53 (L): -3.982 0.383 ----- 0.796 ----- 0.267 RESID 54 (N): -1.714 -0.227 ----- 1.170 1.011 -0.862 RESID 55 (T): -2.561 0.563 ----- 0.129 4.125 -0.025 RESID 56 (P): ----- -0.046 ----- 0.550 -0.430 ----- RESID 57 (L): ----- 0.260 ----- 2.411 ----- ----- RESID 58 (E): 4.562 0.873 ----- 0.216 ----- 0.824 RESID 59 (D): 0.394 0.178 ----- 0.145 -0.077 0.399 RESID 60 (I): 0.616 ----- ----- ----- ----- 0.975 RESID 61 (F): -4.544 ----- ----- ----- ----- -0.225 RESID 62 (Q): -6.680 ----- ----- ----- ----- 0.746 RESID 63 (W): 12.044 ----- ----- ----- ----- 2.663 RESID 64 (Q): 7.691 ----- ----- ----- 0.971 -0.404 RESID 65 (P): ----- 0.308 ----- -0.928 ----- ----- DATA CS_STAT_INFO N RMS: 4.474 ppm Count: 58 Average Difference: 0.499 +/- 4.485 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 52 Average Difference: -0.175 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 52 Average Difference: -0.940 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.544 ppm Count: 38 Average Difference: -0.783 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 58 Average Difference: -0.359 +/- 0.650 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 117.639 5.384 RESID 2 (I): CB 39.932 39.932 38.372 1.560 RESID 2 (I): H 9.262 9.262 7.734 1.528 RESID 3 (I): HA 4.562 4.562 4.088 0.474 RESID 3 (I): CA 60.783 60.783 61.654 -0.871 RESID 3 (I): CB 39.555 39.555 38.369 1.186 RESID 4 (N): N 124.021 124.021 118.645 5.376 RESID 4 (N): CB 40.713 40.713 38.522 2.191 RESID 4 (N): H 9.186 9.186 8.434 0.752 RESID 6 (L): N 120.649 120.649 125.617 -4.968 RESID 6 (L): HA 3.847 3.847 3.944 -0.097 RESID 6 (L): CA 60.599 60.599 57.503 3.096 RESID 6 (L): H 8.665 8.665 8.635 0.030 RESID 7 (K): N 118.177 118.177 120.564 -2.387 RESID 7 (K): HA 3.995 3.995 3.875 0.120 RESID 7 (K): CA 61.306 61.306 59.994 1.312 RESID 7 (K): CB 32.434 32.434 32.316 0.118 RESID 7 (K): H 9.035 9.035 9.282 -0.247 RESID 8 (L): N 116.322 116.322 118.407 -2.085 RESID 8 (L): HA 4.253 4.253 4.069 0.184 RESID 8 (L): CA 58.290 58.290 57.436 0.854 RESID 8 (L): CB 42.759 42.759 41.941 0.819 RESID 8 (L): H 7.806 7.806 7.622 0.184 RESID 9 (I): N 119.138 119.138 119.569 -0.431 RESID 9 (I): HA 3.977 3.977 3.704 0.273 RESID 9 (I): CA 63.858 63.858 63.696 0.162 RESID 9 (I): CB 37.684 37.684 36.289 1.395 RESID 9 (I): H 8.302 8.302 7.317 0.985 RESID 10 (R): N 120.186 120.186 119.505 0.681 RESID 10 (R): HA 3.953 3.953 3.952 0.001 RESID 10 (R): CA 61.668 61.668 59.266 2.402 RESID 10 (R): CB 29.394 29.394 29.296 0.098 RESID 10 (R): H 9.354 9.354 8.938 0.416 RESID 11 (E): N 115.814 115.814 119.369 -3.555 RESID 11 (E): HA 4.264 4.264 4.085 0.179 RESID 11 (E): CA 60.286 60.286 59.194 1.093 RESID 11 (E): CB 29.814 29.814 29.295 0.519 RESID 11 (E): H 8.795 8.795 7.759 1.036 RESID 12 (K): N 122.969 122.969 119.707 3.262 RESID 12 (K): HA 4.286 4.286 4.043 0.243 RESID 12 (K): CA 60.217 60.217 59.414 0.803 RESID 12 (K): CB 32.898 32.898 32.437 0.461 RESID 12 (K): H 8.338 8.338 7.685 0.653 RESID 13 (K): N 116.324 116.324 117.581 -1.257 RESID 13 (K): HA 4.375 4.375 4.234 0.141 RESID 13 (K): CA 55.931 55.931 56.531 -0.600 RESID 13 (K): CB 31.753 31.753 32.333 -0.580 RESID 13 (K): H 7.863 7.863 8.609 -0.746 RESID 14 (K): N 115.342 115.342 114.332 1.010 RESID 14 (K): HA 4.108 4.108 4.002 0.106 RESID 14 (K): CA 58.054 58.054 57.042 1.012 RESID 14 (K): CB 29.048 29.048 28.994 0.054 RESID 14 (K): H 8.153 8.153 8.025 0.128 RESID 15 (I): N 118.356 118.356 119.892 -1.536 RESID 15 (I): HA 4.697 4.697 4.343 0.354 RESID 15 (I): CA 60.680 60.680 60.634 0.046 RESID 15 (I): CB 41.559 41.559 39.270 2.289 RESID 15 (I): H 7.656 7.656 8.707 -1.051 RESID 16 (S): N 125.139 125.139 122.302 2.837 RESID 16 (S): HA 4.634 4.634 4.558 0.076 RESID 16 (S): CA 57.781 57.781 56.443 1.339 RESID 16 (S): H 9.563 9.563 9.516 0.047 RESID 17 (Q): N 120.188 120.188 122.824 -2.636 RESID 17 (Q): HA 3.942 3.942 3.979 -0.037 RESID 17 (Q): CA 62.662 62.662 59.895 2.767 RESID 17 (Q): CB 29.744 29.744 28.632 1.112 RESID 17 (Q): H 9.638 9.638 9.064 0.574 RESID 18 (S): N 113.031 113.031 116.080 -3.049 RESID 18 (S): H 9.094 9.094 8.120 0.974 RESID 19 (E): N 124.044 124.044 122.219 1.825 RESID 19 (E): HA 4.245 4.245 4.053 0.192 RESID 19 (E): CA 59.409 59.409 59.568 -0.159 RESID 19 (E): CB 30.439 30.439 29.129 1.310 RESID 19 (E): H 8.444 8.444 7.451 0.993 RESID 20 (L): N 120.001 120.001 120.899 -0.898 RESID 20 (L): HA 4.162 4.162 3.962 0.200 RESID 20 (L): CA 58.450 58.450 57.672 0.778 RESID 20 (L): H 8.403 8.403 8.426 -0.023 RESID 21 (A): N 119.822 119.822 121.319 -1.497 RESID 21 (A): HA 3.659 3.659 3.869 -0.210 RESID 21 (A): CA 54.808 54.808 54.600 0.208 RESID 21 (A): CB 17.756 17.756 18.383 -0.627 RESID 21 (A): H 8.695 8.695 8.624 0.071 RESID 22 (A): N 117.186 117.186 119.907 -2.721 RESID 22 (A): HA 4.345 4.345 4.315 0.030 RESID 22 (A): CA 55.532 55.532 54.339 1.193 RESID 22 (A): CB 18.553 18.553 18.671 -0.117 RESID 22 (A): H 7.910 7.910 7.496 0.414 RESID 23 (L): N 118.505 118.505 118.385 0.120 RESID 23 (L): HA 4.114 4.114 4.053 0.061 RESID 23 (L): CA 58.127 58.127 57.267 0.859 RESID 23 (L): H 7.609 7.609 7.350 0.259 RESID 24 (L): N 114.492 114.492 115.528 -1.036 RESID 24 (L): HA 4.349 4.349 4.292 0.057 RESID 24 (L): CA 55.694 55.694 54.250 1.444 RESID 24 (L): H 7.513 7.513 7.634 -0.121 RESID 25 (E): N 114.844 114.844 117.842 -2.998 RESID 25 (E): HA 4.109 4.109 4.073 0.036 RESID 25 (E): CA 58.233 58.233 57.699 0.534 RESID 25 (E): CB 27.893 27.893 29.548 -1.655 RESID 25 (E): H 8.108 8.108 7.453 0.655 RESID 26 (V): N 109.674 109.674 115.946 -6.272 RESID 26 (V): HA 4.833 4.833 4.249 0.584 RESID 26 (V): CA 58.343 58.343 60.390 -2.047 RESID 26 (V): H 8.075 8.075 7.290 0.785 RESID 27 (S): N 114.352 114.352 119.744 -5.392 RESID 27 (S): CB 63.110 63.110 63.303 -0.193 RESID 27 (S): H 8.735 8.735 8.544 0.191 RESID 28 (R): N 115.247 115.247 126.739 -11.492 RESID 28 (R): HA 3.822 3.822 3.970 -0.148 RESID 28 (R): CA 60.758 60.758 59.995 0.763 RESID 28 (R): CB 29.950 29.950 30.198 -0.248 RESID 28 (R): H 8.326 8.326 8.837 -0.511 RESID 29 (Q): N 117.283 117.283 117.859 -0.576 RESID 29 (Q): HA 4.262 4.262 4.008 0.254 RESID 29 (Q): CA 60.013 60.013 58.829 1.184 RESID 29 (Q): CB 28.468 28.468 27.074 1.394 RESID 29 (Q): H 8.929 8.929 8.687 0.242 RESID 30 (T): N 119.955 119.955 113.923 6.032 RESID 30 (T): HA 4.517 4.517 4.071 0.446 RESID 30 (T): CA 68.781 68.781 65.088 3.693 RESID 30 (T): CB 67.567 67.567 67.856 -0.289 RESID 30 (T): H 8.231 8.231 8.223 0.008 RESID 31 (I): N 118.777 118.777 122.027 -3.250 RESID 31 (I): HA 3.862 3.862 3.643 0.219 RESID 31 (I): CA 61.929 61.929 65.071 -3.142 RESID 31 (I): CB 35.977 35.977 37.518 -1.541 RESID 31 (I): H 7.222 7.222 7.869 -0.647 RESID 32 (N): N 118.007 118.007 118.564 -0.557 RESID 32 (N): HA 4.434 4.434 4.357 0.077 RESID 32 (N): CA 58.052 58.052 56.479 1.573 RESID 32 (N): CB 40.081 40.081 38.519 1.562 RESID 32 (N): H 8.755 8.755 9.086 -0.331 RESID 33 (G): N 124.878 124.878 107.955 16.923 RESID 33 (G): H 8.751 8.751 8.709 0.042 RESID 34 (I): N 122.256 122.256 118.813 3.443 RESID 34 (I): HA 4.375 4.375 3.912 0.463 RESID 34 (I): CA 65.454 65.454 64.245 1.209 RESID 34 (I): CB 39.186 39.186 37.494 1.692 RESID 34 (I): H 8.307 8.307 7.250 1.057 RESID 35 (E): N 120.621 120.621 121.050 -0.429 RESID 35 (E): HA 4.377 4.377 4.069 0.308 RESID 35 (E): CA 60.592 60.592 59.055 1.537 RESID 35 (E): CB 29.752 29.752 29.305 0.447 RESID 35 (E): H 8.709 8.709 8.743 -0.034 RESID 36 (K): N 115.927 115.927 115.990 -0.063 RESID 36 (K): HA 4.666 4.666 4.384 0.282 RESID 36 (K): CA 56.284 56.284 56.801 -0.517 RESID 36 (K): CB 32.839 32.839 33.250 -0.411 RESID 36 (K): H 8.188 8.188 8.045 0.143 RESID 37 (N): N 114.474 114.474 118.121 -3.647 RESID 37 (N): HA 4.797 4.797 4.547 0.250 RESID 37 (N): CA 55.434 55.434 55.741 -0.307 RESID 37 (N): CB 37.804 37.804 39.079 -1.275 RESID 37 (N): H 8.301 8.301 8.275 0.026 RESID 38 (K): N 115.022 115.022 115.210 -0.188 RESID 38 (K): HA 4.527 4.527 4.501 0.026 RESID 38 (K): CA 56.614 56.614 56.965 -0.351 RESID 38 (K): CB 34.086 34.086 33.434 0.652 RESID 38 (K): H 8.824 8.824 7.705 1.119 RESID 39 (Y): N 117.018 117.018 119.990 -2.972 RESID 39 (Y): HA 4.773 4.773 4.638 0.135 RESID 39 (Y): CA 56.377 56.377 56.750 -0.373 RESID 39 (Y): H 7.161 7.161 7.586 -0.425 RESID 40 (N): N 123.636 123.636 118.451 5.185 RESID 40 (N): CB 39.376 39.376 39.084 0.292 RESID 40 (N): H 8.967 8.967 8.537 0.430 RESID 41 (P): HA 3.953 3.953 4.542 -0.589 RESID 41 (P): CA 63.470 63.470 64.084 -0.614 RESID 41 (P): CB 32.461 32.461 32.136 0.325 RESID 42 (S): N 125.765 125.765 120.595 5.170 RESID 42 (S): HA 4.634 4.634 4.285 0.349 RESID 42 (S): CA 58.198 58.198 59.214 -1.016 RESID 42 (S): H 8.170 8.170 9.709 -1.539 RESID 43 (L): N 120.617 120.617 126.828 -6.211 RESID 43 (L): HA 4.077 4.077 3.980 0.097 RESID 43 (L): CA 59.245 59.245 59.141 0.104 RESID 43 (L): H 9.385 9.385 8.763 0.622 RESID 44 (Q): N 115.972 115.972 117.392 -1.420 RESID 44 (Q): HA 3.798 3.798 4.098 -0.300 RESID 44 (Q): CA 60.872 60.872 58.858 2.014 RESID 44 (Q): CB 29.150 29.150 27.779 1.371 RESID 44 (Q): H 9.015 9.015 8.346 0.669 RESID 45 (L): N 119.443 119.443 120.985 -1.542 RESID 45 (L): HA 3.723 3.723 4.130 -0.407 RESID 45 (L): CA 54.862 54.862 56.904 -2.042 RESID 45 (L): H 8.192 8.192 7.782 0.410 RESID 46 (A): N 120.485 120.485 120.912 -0.427 RESID 46 (A): HA 4.123 4.123 4.071 0.052 RESID 46 (A): CA 56.485 56.485 54.972 1.513 RESID 46 (A): CB 20.741 20.741 18.316 2.425 RESID 46 (A): H 8.594 8.594 8.735 -0.141 RESID 47 (L): N 116.554 116.554 118.377 -1.823 RESID 47 (L): HA 4.275 4.275 3.894 0.381 RESID 47 (L): CA 58.401 58.401 57.986 0.415 RESID 47 (L): H 8.824 8.824 7.775 1.049 RESID 48 (K): N 121.029 121.029 119.123 1.906 RESID 48 (K): HA 3.744 3.744 4.076 -0.332 RESID 48 (K): CA 60.727 60.727 59.591 1.136 RESID 48 (K): H 8.131 8.131 7.718 0.413 RESID 49 (I): N 120.454 120.454 114.767 5.687 RESID 49 (I): HA 3.737 3.737 4.169 -0.432 RESID 49 (I): CA 68.102 68.102 63.828 4.274 RESID 49 (I): H 8.885 8.885 7.426 1.459 RESID 50 (A): N 120.394 120.394 124.401 -4.007 RESID 50 (A): HA 4.176 4.176 4.140 0.036 RESID 50 (A): CA 56.296 56.296 54.520 1.776 RESID 50 (A): CB 18.932 18.932 18.370 0.562 RESID 50 (A): H 8.280 8.280 8.707 -0.427 RESID 51 (Y): N 117.083 117.083 118.855 -1.772 RESID 51 (Y): HA 4.434 4.434 4.145 0.289 RESID 51 (Y): CA 62.296 62.296 61.702 0.594 RESID 51 (Y): H 8.250 8.250 8.605 -0.355 RESID 52 (Y): N 118.569 118.569 117.045 1.524 RESID 52 (Y): HA 4.372 4.372 4.287 0.085 RESID 52 (Y): CA 63.752 63.752 60.560 3.192 RESID 52 (Y): H 9.154 9.154 7.788 1.366 RESID 53 (L): N 115.465 115.465 117.414 -1.949 RESID 53 (L): HA 4.645 4.645 4.369 0.276 RESID 53 (L): CA 55.136 55.136 54.406 0.730 RESID 53 (L): H 8.506 8.506 7.253 1.253 RESID 54 (N): N 122.105 122.105 116.728 5.377 RESID 54 (N): HA 4.513 4.513 4.651 -0.138 RESID 54 (N): CA 54.655 54.655 52.770 1.885 RESID 54 (N): CB 38.485 38.485 38.548 -0.063 RESID 54 (N): H 8.162 8.162 8.607 -0.445 RESID 55 (T): N 114.942 114.942 116.291 -1.349 RESID 55 (T): HA 5.077 5.077 4.731 0.346 RESID 55 (T): CA 60.889 60.889 59.514 1.375 RESID 55 (T): CB 75.500 75.500 69.402 6.098 RESID 55 (T): H 8.340 8.340 7.641 0.699 RESID 56 (P): HA 4.642 4.642 4.519 0.123 RESID 56 (P): CA 63.276 63.276 62.653 0.623 RESID 56 (P): CB 32.235 32.235 32.403 -0.168 RESID 57 (L): HA 4.234 4.234 4.164 0.070 RESID 57 (L): CA 60.622 60.622 58.864 1.758 RESID 58 (E): N 123.079 123.079 119.033 4.046 RESID 58 (E): HA 4.825 4.825 4.227 0.598 RESID 58 (E): CA 59.809 59.809 59.732 0.077 RESID 58 (E): H 9.450 9.450 8.734 0.716 RESID 59 (D): N 117.677 117.677 119.041 -1.364 RESID 59 (D): HA 4.653 4.653 4.542 0.111 RESID 59 (D): CA 56.625 56.625 57.008 -0.383 RESID 59 (D): CB 40.891 40.891 40.511 0.380 RESID 59 (D): H 8.098 8.098 8.145 -0.047 RESID 60 (I): N 119.506 119.506 120.497 -0.991 RESID 60 (I): H 8.301 8.301 8.481 -0.180 RESID 61 (F): N 115.913 115.913 114.845 1.068 RESID 61 (F): H 8.611 8.611 8.602 0.009 RESID 62 (Q): N 116.558 116.558 115.230 1.328 RESID 62 (Q): H 8.871 8.871 7.603 1.268 RESID 63 (W): N 125.624 125.624 118.168 7.456 RESID 63 (W): H 9.578 9.578 8.348 1.230 RESID 64 (Q): N 127.215 127.215 116.038 11.177 RESID 64 (Q): CB 31.573 31.573 26.460 5.113 RESID 64 (Q): H 8.086 8.086 8.529 -0.443 RESID 65 (P): HA 4.773 4.773 4.565 0.208 RESID 65 (P): CA 62.800 62.800 62.977 -0.177 N HA C CA CB H RESID 3 (I): ----- 0.474 ----- -0.871 1.186 ----- RESID 4 (N): 5.376 ----- ----- ----- 2.191 0.752 RESID 6 (L): -4.968 -0.097 ----- 3.096 ----- 0.030 RESID 7 (K): -2.387 0.120 ----- 1.312 0.118 -0.247 RESID 8 (L): -2.085 0.184 ----- 0.854 0.819 0.184 RESID 9 (I): -0.431 0.273 ----- 0.162 1.395 0.985 RESID 10 (R): 0.681 0.001 ----- 2.402 0.098 0.416 RESID 11 (E): -3.555 0.179 ----- 1.093 0.519 1.036 RESID 12 (K): 3.262 0.243 ----- 0.803 0.461 0.653 RESID 13 (K): -1.257 0.141 ----- -0.600 -0.580 -0.746 RESID 14 (K): 1.010 0.106 ----- 1.012 0.054 0.128 RESID 15 (I): -1.536 0.354 ----- 0.046 2.289 -1.051 RESID 16 (S): 2.837 0.076 ----- 1.339 ----- 0.047 RESID 17 (Q): -2.636 -0.037 ----- 2.767 1.112 0.574 RESID 18 (S): -3.049 ----- ----- ----- ----- 0.974 RESID 19 (E): 1.825 0.192 ----- -0.159 1.310 0.993 RESID 20 (L): -0.898 0.200 ----- 0.778 ----- -0.023 RESID 21 (A): -1.497 -0.210 ----- 0.208 -0.627 0.071 RESID 22 (A): -2.721 0.030 ----- 1.193 -0.117 0.414 RESID 23 (L): 0.120 0.061 ----- 0.859 ----- 0.259 RESID 24 (L): -1.036 0.057 ----- 1.444 ----- -0.121 RESID 25 (E): -2.998 0.036 ----- 0.534 -1.655 0.655 RESID 26 (V): -6.272 0.584 ----- -2.047 ----- 0.785 RESID 27 (S): -5.392 ----- ----- ----- -0.193 0.191 RESID 28 (R): -11.492 -0.148 ----- 0.763 -0.248 -0.511 RESID 29 (Q): -0.576 0.254 ----- 1.184 1.394 0.242 RESID 30 (T): 6.032 0.446 ----- 3.693 -0.289 0.008 RESID 31 (I): -3.250 0.219 ----- -3.142 -1.541 -0.647 RESID 32 (N): -0.557 0.077 ----- 1.573 1.562 -0.331 RESID 33 (G): 16.923 ----- ----- ----- ----- 0.042 RESID 34 (I): 3.443 0.463 ----- 1.209 1.692 1.057 RESID 35 (E): -0.429 0.308 ----- 1.537 0.447 -0.034 RESID 36 (K): -0.063 0.282 ----- -0.517 -0.411 0.143 RESID 37 (N): -3.647 0.250 ----- -0.307 -1.275 0.026 RESID 38 (K): -0.188 0.026 ----- -0.351 0.652 1.119 RESID 39 (Y): -2.972 0.135 ----- -0.373 ----- -0.425 RESID 40 (N): 5.185 ----- ----- ----- 0.292 0.430 RESID 41 (P): ----- -0.589 ----- -0.614 0.325 ----- RESID 42 (S): 5.170 0.349 ----- -1.016 ----- -1.539 RESID 43 (L): -6.211 0.097 ----- 0.104 ----- 0.622 RESID 44 (Q): -1.420 -0.300 ----- 2.014 1.371 0.669 RESID 45 (L): -1.542 -0.407 ----- -2.042 ----- 0.410 RESID 46 (A): -0.427 0.052 ----- 1.513 2.425 -0.141 RESID 47 (L): -1.823 0.381 ----- 0.415 ----- 1.049 RESID 48 (K): 1.906 -0.332 ----- 1.136 ----- 0.413 RESID 49 (I): 5.687 -0.432 ----- 4.274 ----- 1.459 RESID 50 (A): -4.007 0.036 ----- 1.776 0.562 -0.427 RESID 51 (Y): -1.772 0.289 ----- 0.594 ----- -0.355 RESID 52 (Y): 1.524 0.085 ----- 3.192 ----- 1.366 RESID 53 (L): -1.949 0.276 ----- 0.730 ----- 1.253 RESID 54 (N): 5.377 -0.138 ----- 1.885 -0.063 -0.445 RESID 55 (T): -1.349 0.346 ----- 1.375 6.098 0.699 RESID 56 (P): ----- 0.123 ----- 0.623 -0.168 ----- RESID 57 (L): ----- 0.070 ----- 1.758 ----- ----- RESID 58 (E): 4.046 0.598 ----- 0.077 ----- 0.716 RESID 59 (D): -1.364 0.111 ----- -0.383 0.380 -0.047 RESID 60 (I): -0.991 ----- ----- ----- ----- -0.180 RESID 61 (F): 1.068 ----- ----- ----- ----- 0.009 RESID 62 (Q): 1.328 ----- ----- ----- ----- 1.268 RESID 63 (W): 7.456 ----- ----- ----- ----- 1.230 RESID 64 (Q): 11.177 ----- ----- ----- 5.113 -0.443 RESID 65 (P): ----- 0.208 ----- -0.177 ----- ----- DATA CS_STAT_INFO N RMS: 4.420 ppm Count: 58 Average Difference: -0.139 +/- 4.456 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 52 Average Difference: -0.117 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.569 ppm Count: 52 Average Difference: -0.745 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.681 ppm Count: 38 Average Difference: -0.744 +/- 1.528 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 58 Average Difference: -0.296 +/- 0.656 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 121.365 1.658 RESID 2 (I): CB 39.932 39.932 40.543 -0.611 RESID 2 (I): H 9.262 9.262 7.974 1.288 RESID 3 (I): HA 4.562 4.562 4.124 0.438 RESID 3 (I): CA 60.783 60.783 60.995 -0.212 RESID 3 (I): CB 39.555 39.555 38.357 1.198 RESID 4 (N): N 124.021 124.021 127.752 -3.731 RESID 4 (N): CB 40.713 40.713 37.971 2.742 RESID 4 (N): H 9.186 9.186 8.606 0.580 RESID 6 (L): N 120.649 120.649 120.165 0.484 RESID 6 (L): HA 3.847 3.847 3.878 -0.031 RESID 6 (L): CA 60.599 60.599 58.322 2.277 RESID 6 (L): H 8.665 8.665 8.092 0.573 RESID 7 (K): N 118.177 118.177 120.090 -1.913 RESID 7 (K): HA 3.995 3.995 3.935 0.060 RESID 7 (K): CA 61.306 61.306 59.453 1.853 RESID 7 (K): CB 32.434 32.434 32.067 0.367 RESID 7 (K): H 9.035 9.035 8.039 0.996 RESID 8 (L): N 116.322 116.322 118.569 -2.247 RESID 8 (L): HA 4.253 4.253 4.138 0.115 RESID 8 (L): CA 58.290 58.290 57.226 1.064 RESID 8 (L): CB 42.759 42.759 41.902 0.857 RESID 8 (L): H 7.806 7.806 8.093 -0.287 RESID 9 (I): N 119.138 119.138 120.679 -1.541 RESID 9 (I): HA 3.977 3.977 3.618 0.359 RESID 9 (I): CA 63.858 63.858 63.937 -0.079 RESID 9 (I): CB 37.684 37.684 36.454 1.230 RESID 9 (I): H 8.302 8.302 7.897 0.405 RESID 10 (R): N 120.186 120.186 119.650 0.536 RESID 10 (R): HA 3.953 3.953 3.862 0.091 RESID 10 (R): CA 61.668 61.668 60.472 1.196 RESID 10 (R): CB 29.394 29.394 29.870 -0.477 RESID 10 (R): H 9.354 9.354 8.183 1.171 RESID 11 (E): N 115.814 115.814 117.992 -2.178 RESID 11 (E): HA 4.264 4.264 4.092 0.172 RESID 11 (E): CA 60.286 60.286 59.494 0.792 RESID 11 (E): CB 29.814 29.814 29.074 0.740 RESID 11 (E): H 8.795 8.795 7.904 0.891 RESID 12 (K): N 122.969 122.969 121.422 1.547 RESID 12 (K): HA 4.286 4.286 4.067 0.219 RESID 12 (K): CA 60.217 60.217 59.183 1.034 RESID 12 (K): CB 32.898 32.898 32.571 0.327 RESID 12 (K): H 8.338 8.338 7.896 0.442 RESID 13 (K): N 116.324 116.324 117.114 -0.790 RESID 13 (K): HA 4.375 4.375 4.189 0.186 RESID 13 (K): CA 55.931 55.931 56.585 -0.654 RESID 13 (K): CB 31.753 31.753 33.060 -1.307 RESID 13 (K): H 7.863 7.863 8.373 -0.510 RESID 14 (K): N 115.342 115.342 117.009 -1.667 RESID 14 (K): HA 4.108 4.108 3.960 0.148 RESID 14 (K): CA 58.054 58.054 56.949 1.105 RESID 14 (K): CB 29.048 29.048 29.420 -0.372 RESID 14 (K): H 8.153 8.153 7.790 0.363 RESID 15 (I): N 118.356 118.356 122.368 -4.012 RESID 15 (I): HA 4.697 4.697 4.064 0.633 RESID 15 (I): CA 60.680 60.680 60.862 -0.182 RESID 15 (I): CB 41.559 41.559 38.529 3.030 RESID 15 (I): H 7.656 7.656 7.796 -0.140 RESID 16 (S): N 125.139 125.139 123.655 1.484 RESID 16 (S): HA 4.634 4.634 4.663 -0.029 RESID 16 (S): CA 57.781 57.781 57.077 0.704 RESID 16 (S): H 9.563 9.563 8.946 0.617 RESID 17 (Q): N 120.188 120.188 122.512 -2.324 RESID 17 (Q): HA 3.942 3.942 3.999 -0.057 RESID 17 (Q): CA 62.662 62.662 59.685 2.977 RESID 17 (Q): CB 29.744 29.744 27.625 2.119 RESID 17 (Q): H 9.638 9.638 9.003 0.635 RESID 18 (S): N 113.031 113.031 115.113 -2.082 RESID 18 (S): H 9.094 9.094 8.475 0.619 RESID 19 (E): N 124.044 124.044 122.415 1.629 RESID 19 (E): HA 4.245 4.245 4.109 0.136 RESID 19 (E): CA 59.409 59.409 59.295 0.114 RESID 19 (E): CB 30.439 30.439 29.214 1.225 RESID 19 (E): H 8.444 8.444 7.470 0.974 RESID 20 (L): N 120.001 120.001 121.061 -1.060 RESID 20 (L): HA 4.162 4.162 4.013 0.149 RESID 20 (L): CA 58.450 58.450 57.742 0.709 RESID 20 (L): H 8.403 8.403 8.560 -0.157 RESID 21 (A): N 119.822 119.822 121.464 -1.642 RESID 21 (A): HA 3.659 3.659 3.992 -0.333 RESID 21 (A): CA 54.808 54.808 54.861 -0.053 RESID 21 (A): CB 17.756 17.756 18.340 -0.584 RESID 21 (A): H 8.695 8.695 8.631 0.064 RESID 22 (A): N 117.186 117.186 120.227 -3.041 RESID 22 (A): HA 4.345 4.345 4.252 0.093 RESID 22 (A): CA 55.532 55.532 54.224 1.308 RESID 22 (A): CB 18.553 18.553 18.985 -0.433 RESID 22 (A): H 7.910 7.910 7.587 0.323 RESID 23 (L): N 118.505 118.505 119.054 -0.549 RESID 23 (L): HA 4.114 4.114 3.948 0.166 RESID 23 (L): CA 58.127 58.127 57.420 0.707 RESID 23 (L): H 7.609 7.609 7.903 -0.294 RESID 24 (L): N 114.492 114.492 115.464 -0.972 RESID 24 (L): HA 4.349 4.349 4.098 0.251 RESID 24 (L): CA 55.694 55.694 54.946 0.748 RESID 24 (L): H 7.513 7.513 7.420 0.093 RESID 25 (E): N 114.844 114.844 118.401 -3.557 RESID 25 (E): HA 4.109 4.109 4.090 0.019 RESID 25 (E): CA 58.233 58.233 57.269 0.964 RESID 25 (E): CB 27.893 27.893 29.590 -1.697 RESID 25 (E): H 8.108 8.108 7.490 0.618 RESID 26 (V): N 109.674 109.674 114.249 -4.575 RESID 26 (V): HA 4.833 4.833 4.357 0.476 RESID 26 (V): CA 58.343 58.343 59.275 -0.932 RESID 26 (V): H 8.075 8.075 6.995 1.080 RESID 27 (S): N 114.352 114.352 117.614 -3.262 RESID 27 (S): CB 63.110 63.110 63.175 -0.065 RESID 27 (S): H 8.735 8.735 8.459 0.276 RESID 28 (R): N 115.247 115.247 127.282 -12.035 RESID 28 (R): HA 3.822 3.822 3.918 -0.096 RESID 28 (R): CA 60.758 60.758 60.112 0.646 RESID 28 (R): CB 29.950 29.950 29.924 0.027 RESID 28 (R): H 8.326 8.326 8.939 -0.613 RESID 29 (Q): N 117.283 117.283 116.553 0.730 RESID 29 (Q): HA 4.262 4.262 4.043 0.219 RESID 29 (Q): CA 60.013 60.013 59.167 0.846 RESID 29 (Q): CB 28.468 28.468 27.807 0.661 RESID 29 (Q): H 8.929 8.929 8.817 0.112 RESID 30 (T): N 119.955 119.955 115.225 4.730 RESID 30 (T): HA 4.517 4.517 4.081 0.436 RESID 30 (T): CA 68.781 68.781 65.472 3.309 RESID 30 (T): CB 67.567 67.567 68.711 -1.144 RESID 30 (T): H 8.231 8.231 7.514 0.717 RESID 31 (I): N 118.777 118.777 121.935 -3.158 RESID 31 (I): HA 3.862 3.862 3.973 -0.111 RESID 31 (I): CA 61.929 61.929 61.809 0.120 RESID 31 (I): CB 35.977 35.977 38.093 -2.116 RESID 31 (I): H 7.222 7.222 7.900 -0.678 RESID 32 (N): N 118.007 118.007 119.798 -1.791 RESID 32 (N): HA 4.434 4.434 4.360 0.074 RESID 32 (N): CA 58.052 58.052 56.749 1.303 RESID 32 (N): CB 40.081 40.081 38.169 1.912 RESID 32 (N): H 8.755 8.755 9.042 -0.287 RESID 33 (G): N 124.878 124.878 108.289 16.589 RESID 33 (G): H 8.751 8.751 7.944 0.807 RESID 34 (I): N 122.256 122.256 118.813 3.443 RESID 34 (I): HA 4.375 4.375 3.704 0.671 RESID 34 (I): CA 65.454 65.454 64.024 1.430 RESID 34 (I): CB 39.186 39.186 36.784 2.402 RESID 34 (I): H 8.307 8.307 8.714 -0.407 RESID 35 (E): N 120.621 120.621 121.844 -1.223 RESID 35 (E): HA 4.377 4.377 3.970 0.407 RESID 35 (E): CA 60.592 60.592 59.745 0.847 RESID 35 (E): CB 29.752 29.752 29.325 0.427 RESID 35 (E): H 8.709 8.709 8.473 0.236 RESID 36 (K): N 115.927 115.927 116.103 -0.176 RESID 36 (K): HA 4.666 4.666 4.353 0.313 RESID 36 (K): CA 56.284 56.284 56.880 -0.596 RESID 36 (K): CB 32.839 32.839 33.128 -0.289 RESID 36 (K): H 8.188 8.188 8.140 0.048 RESID 37 (N): N 114.474 114.474 117.914 -3.440 RESID 37 (N): HA 4.797 4.797 4.882 -0.085 RESID 37 (N): CA 55.434 55.434 52.783 2.651 RESID 37 (N): CB 37.804 37.804 38.531 -0.727 RESID 37 (N): H 8.301 8.301 8.732 -0.431 RESID 38 (K): N 115.022 115.022 117.660 -2.638 RESID 38 (K): HA 4.527 4.527 3.972 0.555 RESID 38 (K): CA 56.614 56.614 57.625 -1.011 RESID 38 (K): CB 34.086 34.086 32.039 2.047 RESID 38 (K): H 8.824 8.824 8.075 0.749 RESID 39 (Y): N 117.018 117.018 117.817 -0.799 RESID 39 (Y): HA 4.773 4.773 4.427 0.346 RESID 39 (Y): CA 56.377 56.377 56.247 0.130 RESID 39 (Y): H 7.161 7.161 7.879 -0.718 RESID 40 (N): N 123.636 123.636 119.333 4.303 RESID 40 (N): CB 39.376 39.376 38.414 0.962 RESID 40 (N): H 8.967 8.967 8.361 0.606 RESID 41 (P): HA 3.953 3.953 4.181 -0.228 RESID 41 (P): CA 63.470 63.470 63.163 0.307 RESID 41 (P): CB 32.461 32.461 32.042 0.419 RESID 42 (S): N 125.765 125.765 116.476 9.289 RESID 42 (S): HA 4.634 4.634 4.364 0.270 RESID 42 (S): CA 58.198 58.198 58.847 -0.649 RESID 42 (S): H 8.170 8.170 8.550 -0.380 RESID 43 (L): N 120.617 120.617 124.333 -3.716 RESID 43 (L): HA 4.077 4.077 4.056 0.021 RESID 43 (L): CA 59.245 59.245 59.350 -0.105 RESID 43 (L): H 9.385 9.385 9.082 0.303 RESID 44 (Q): N 115.972 115.972 118.766 -2.794 RESID 44 (Q): HA 3.798 3.798 4.153 -0.355 RESID 44 (Q): CA 60.872 60.872 58.640 2.232 RESID 44 (Q): CB 29.150 29.150 27.473 1.677 RESID 44 (Q): H 9.015 9.015 8.629 0.386 RESID 45 (L): N 119.443 119.443 120.706 -1.263 RESID 45 (L): HA 3.723 3.723 4.097 -0.374 RESID 45 (L): CA 54.862 54.862 56.897 -2.035 RESID 45 (L): H 8.192 8.192 7.834 0.358 RESID 46 (A): N 120.485 120.485 121.175 -0.690 RESID 46 (A): HA 4.123 4.123 4.013 0.110 RESID 46 (A): CA 56.485 56.485 54.824 1.661 RESID 46 (A): CB 20.741 20.741 18.459 2.282 RESID 46 (A): H 8.594 8.594 8.870 -0.276 RESID 47 (L): N 116.554 116.554 119.861 -3.307 RESID 47 (L): HA 4.275 4.275 3.970 0.305 RESID 47 (L): CA 58.401 58.401 58.481 -0.080 RESID 47 (L): H 8.824 8.824 8.779 0.045 RESID 48 (K): N 121.029 121.029 119.086 1.943 RESID 48 (K): HA 3.744 3.744 4.082 -0.338 RESID 48 (K): CA 60.727 60.727 59.278 1.449 RESID 48 (K): H 8.131 8.131 7.593 0.538 RESID 49 (I): N 120.454 120.454 120.331 0.123 RESID 49 (I): HA 3.737 3.737 3.831 -0.094 RESID 49 (I): CA 68.102 68.102 65.513 2.589 RESID 49 (I): H 8.885 8.885 7.473 1.412 RESID 50 (A): N 120.394 120.394 124.031 -3.637 RESID 50 (A): HA 4.176 4.176 4.022 0.154 RESID 50 (A): CA 56.296 56.296 55.129 1.167 RESID 50 (A): CB 18.932 18.932 18.130 0.802 RESID 50 (A): H 8.280 8.280 8.890 -0.610 RESID 51 (Y): N 117.083 117.083 117.995 -0.912 RESID 51 (Y): HA 4.434 4.434 4.076 0.358 RESID 51 (Y): CA 62.296 62.296 62.081 0.215 RESID 51 (Y): H 8.250 8.250 8.312 -0.062 RESID 52 (Y): N 118.569 118.569 117.247 1.322 RESID 52 (Y): HA 4.372 4.372 4.330 0.042 RESID 52 (Y): CA 63.752 63.752 61.380 2.372 RESID 52 (Y): H 9.154 9.154 8.512 0.642 RESID 53 (L): N 115.465 115.465 121.444 -5.979 RESID 53 (L): HA 4.645 4.645 4.509 0.136 RESID 53 (L): CA 55.136 55.136 53.325 1.811 RESID 53 (L): H 8.506 8.506 9.076 -0.570 RESID 54 (N): N 122.105 122.105 125.592 -3.487 RESID 54 (N): HA 4.513 4.513 4.626 -0.113 RESID 54 (N): CA 54.655 54.655 54.480 0.175 RESID 54 (N): CB 38.485 38.485 38.315 0.170 RESID 54 (N): H 8.162 8.162 8.103 0.059 RESID 55 (T): N 114.942 114.942 120.955 -6.013 RESID 55 (T): HA 5.077 5.077 4.572 0.505 RESID 55 (T): CA 60.889 60.889 59.678 1.212 RESID 55 (T): CB 75.500 75.500 70.536 4.964 RESID 55 (T): H 8.340 8.340 8.269 0.071 RESID 56 (P): HA 4.642 4.642 4.489 0.153 RESID 56 (P): CA 63.276 63.276 62.104 1.172 RESID 56 (P): CB 32.235 32.235 32.596 -0.361 RESID 57 (L): HA 4.234 4.234 3.854 0.380 RESID 57 (L): CA 60.622 60.622 58.081 2.542 RESID 58 (E): N 123.079 123.079 118.192 4.887 RESID 58 (E): HA 4.825 4.825 3.594 1.231 RESID 58 (E): CA 59.809 59.809 58.447 1.362 RESID 58 (E): H 9.450 9.450 8.567 0.883 RESID 59 (D): N 117.677 117.677 119.227 -1.550 RESID 59 (D): HA 4.653 4.653 4.259 0.394 RESID 59 (D): CA 56.625 56.625 56.182 0.443 RESID 59 (D): CB 40.891 40.891 40.735 0.156 RESID 59 (D): H 8.098 8.098 7.517 0.581 RESID 60 (I): N 119.506 119.506 117.859 1.647 RESID 60 (I): H 8.301 8.301 7.191 1.110 RESID 61 (F): N 115.913 115.913 117.359 -1.446 RESID 61 (F): H 8.611 8.611 7.562 1.049 RESID 62 (Q): N 116.558 116.558 118.688 -2.130 RESID 62 (Q): H 8.871 8.871 7.292 1.579 RESID 63 (W): N 125.624 125.624 116.112 9.512 RESID 63 (W): H 9.578 9.578 8.264 1.314 RESID 64 (Q): N 127.215 127.215 116.129 11.086 RESID 64 (Q): CB 31.573 31.573 27.115 4.458 RESID 64 (Q): H 8.086 8.086 8.744 -0.658 RESID 65 (P): HA 4.773 4.773 4.403 0.370 RESID 65 (P): CA 62.800 62.800 63.631 -0.831 N HA C CA CB H RESID 3 (I): ----- 0.438 ----- -0.212 1.198 ----- RESID 4 (N): -3.731 ----- ----- ----- 2.742 0.580 RESID 6 (L): 0.484 -0.031 ----- 2.277 ----- 0.573 RESID 7 (K): -1.913 0.060 ----- 1.853 0.367 0.996 RESID 8 (L): -2.247 0.115 ----- 1.064 0.857 -0.287 RESID 9 (I): -1.541 0.359 ----- -0.079 1.230 0.405 RESID 10 (R): 0.536 0.091 ----- 1.196 -0.477 1.171 RESID 11 (E): -2.178 0.172 ----- 0.792 0.740 0.891 RESID 12 (K): 1.547 0.219 ----- 1.034 0.327 0.442 RESID 13 (K): -0.790 0.186 ----- -0.654 -1.307 -0.510 RESID 14 (K): -1.667 0.148 ----- 1.105 -0.372 0.363 RESID 15 (I): -4.012 0.633 ----- -0.182 3.030 -0.140 RESID 16 (S): 1.484 -0.029 ----- 0.704 ----- 0.617 RESID 17 (Q): -2.324 -0.057 ----- 2.977 2.119 0.635 RESID 18 (S): -2.082 ----- ----- ----- ----- 0.619 RESID 19 (E): 1.629 0.136 ----- 0.114 1.225 0.974 RESID 20 (L): -1.060 0.149 ----- 0.709 ----- -0.157 RESID 21 (A): -1.642 -0.333 ----- -0.053 -0.584 0.064 RESID 22 (A): -3.041 0.093 ----- 1.308 -0.433 0.323 RESID 23 (L): -0.549 0.166 ----- 0.707 ----- -0.294 RESID 24 (L): -0.972 0.251 ----- 0.748 ----- 0.093 RESID 25 (E): -3.557 0.019 ----- 0.964 -1.697 0.618 RESID 26 (V): -4.575 0.476 ----- -0.932 ----- 1.080 RESID 27 (S): -3.262 ----- ----- ----- -0.065 0.276 RESID 28 (R): -12.035 -0.096 ----- 0.646 0.027 -0.613 RESID 29 (Q): 0.730 0.219 ----- 0.846 0.661 0.112 RESID 30 (T): 4.730 0.436 ----- 3.309 -1.144 0.717 RESID 31 (I): -3.158 -0.111 ----- 0.120 -2.116 -0.678 RESID 32 (N): -1.791 0.074 ----- 1.303 1.912 -0.287 RESID 33 (G): 16.589 ----- ----- ----- ----- 0.807 RESID 34 (I): 3.443 0.671 ----- 1.430 2.402 -0.407 RESID 35 (E): -1.223 0.407 ----- 0.847 0.427 0.236 RESID 36 (K): -0.176 0.313 ----- -0.596 -0.289 0.048 RESID 37 (N): -3.440 -0.085 ----- 2.651 -0.727 -0.431 RESID 38 (K): -2.638 0.555 ----- -1.011 2.047 0.749 RESID 39 (Y): -0.799 0.346 ----- 0.130 ----- -0.718 RESID 40 (N): 4.303 ----- ----- ----- 0.962 0.606 RESID 41 (P): ----- -0.228 ----- 0.307 0.419 ----- RESID 42 (S): 9.289 0.270 ----- -0.649 ----- -0.380 RESID 43 (L): -3.716 0.021 ----- -0.105 ----- 0.303 RESID 44 (Q): -2.794 -0.355 ----- 2.232 1.677 0.386 RESID 45 (L): -1.263 -0.374 ----- -2.035 ----- 0.358 RESID 46 (A): -0.690 0.110 ----- 1.661 2.282 -0.276 RESID 47 (L): -3.307 0.305 ----- -0.080 ----- 0.045 RESID 48 (K): 1.943 -0.338 ----- 1.449 ----- 0.538 RESID 49 (I): 0.123 -0.094 ----- 2.589 ----- 1.412 RESID 50 (A): -3.637 0.154 ----- 1.167 0.802 -0.610 RESID 51 (Y): -0.912 0.358 ----- 0.215 ----- -0.062 RESID 52 (Y): 1.322 0.042 ----- 2.372 ----- 0.642 RESID 53 (L): -5.979 0.136 ----- 1.811 ----- -0.570 RESID 54 (N): -3.487 -0.113 ----- 0.175 0.170 0.059 RESID 55 (T): -6.013 0.505 ----- 1.212 4.964 0.071 RESID 56 (P): ----- 0.153 ----- 1.172 -0.361 ----- RESID 57 (L): ----- 0.380 ----- 2.542 ----- ----- RESID 58 (E): 4.887 1.231 ----- 1.362 ----- 0.883 RESID 59 (D): -1.550 0.394 ----- 0.443 0.156 0.581 RESID 60 (I): 1.647 ----- ----- ----- ----- 1.110 RESID 61 (F): -1.446 ----- ----- ----- ----- 1.049 RESID 62 (Q): -2.130 ----- ----- ----- ----- 1.579 RESID 63 (W): 9.512 ----- ----- ----- ----- 1.314 RESID 64 (Q): 11.086 ----- ----- ----- 4.458 -0.658 RESID 65 (P): ----- 0.370 ----- -0.831 ----- ----- DATA CS_STAT_INFO N RMS: 4.373 ppm Count: 58 Average Difference: 0.455 +/- 4.387 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 52 Average Difference: -0.172 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 52 Average Difference: -0.810 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.687 ppm Count: 38 Average Difference: -0.711 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 58 Average Difference: -0.320 +/- 0.599 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 119.804 3.219 RESID 2 (I): CB 39.932 39.932 40.018 -0.086 RESID 2 (I): H 9.262 9.262 7.945 1.317 RESID 3 (I): HA 4.562 4.562 4.448 0.114 RESID 3 (I): CA 60.783 60.783 61.132 -0.349 RESID 3 (I): CB 39.555 39.555 39.129 0.426 RESID 4 (N): N 124.021 124.021 123.464 0.557 RESID 4 (N): CB 40.713 40.713 41.180 -0.467 RESID 4 (N): H 9.186 9.186 8.540 0.646 RESID 6 (L): N 120.649 120.649 121.868 -1.219 RESID 6 (L): HA 3.847 3.847 4.008 -0.161 RESID 6 (L): CA 60.599 60.599 57.920 2.679 RESID 6 (L): H 8.665 8.665 8.994 -0.329 RESID 7 (K): N 118.177 118.177 120.322 -2.145 RESID 7 (K): HA 3.995 3.995 3.978 0.017 RESID 7 (K): CA 61.306 61.306 59.720 1.586 RESID 7 (K): CB 32.434 32.434 32.090 0.344 RESID 7 (K): H 9.035 9.035 7.615 1.420 RESID 8 (L): N 116.322 116.322 119.738 -3.416 RESID 8 (L): HA 4.253 4.253 4.097 0.156 RESID 8 (L): CA 58.290 58.290 57.398 0.893 RESID 8 (L): CB 42.759 42.759 42.014 0.745 RESID 8 (L): H 7.806 7.806 7.661 0.145 RESID 9 (I): N 119.138 119.138 119.493 -0.355 RESID 9 (I): HA 3.977 3.977 3.765 0.212 RESID 9 (I): CA 63.858 63.858 63.106 0.752 RESID 9 (I): CB 37.684 37.684 36.011 1.673 RESID 9 (I): H 8.302 8.302 7.939 0.363 RESID 10 (R): N 120.186 120.186 119.696 0.490 RESID 10 (R): HA 3.953 3.953 3.890 0.063 RESID 10 (R): CA 61.668 61.668 60.035 1.633 RESID 10 (R): CB 29.394 29.394 29.733 -0.339 RESID 10 (R): H 9.354 9.354 7.685 1.669 RESID 11 (E): N 115.814 115.814 118.669 -2.855 RESID 11 (E): HA 4.264 4.264 4.129 0.135 RESID 11 (E): CA 60.286 60.286 58.992 1.294 RESID 11 (E): CB 29.814 29.814 29.318 0.496 RESID 11 (E): H 8.795 8.795 8.198 0.597 RESID 12 (K): N 122.969 122.969 118.152 4.817 RESID 12 (K): HA 4.286 4.286 4.123 0.163 RESID 12 (K): CA 60.217 60.217 58.397 1.820 RESID 12 (K): CB 32.898 32.898 32.488 0.410 RESID 12 (K): H 8.338 8.338 7.316 1.022 RESID 13 (K): N 116.324 116.324 117.164 -0.840 RESID 13 (K): HA 4.375 4.375 4.276 0.099 RESID 13 (K): CA 55.931 55.931 55.100 0.831 RESID 13 (K): CB 31.753 31.753 32.716 -0.963 RESID 13 (K): H 7.863 7.863 7.963 -0.100 RESID 14 (K): N 115.342 115.342 119.030 -3.688 RESID 14 (K): HA 4.108 4.108 3.991 0.117 RESID 14 (K): CA 58.054 58.054 57.279 0.775 RESID 14 (K): CB 29.048 29.048 30.236 -1.188 RESID 14 (K): H 8.153 8.153 7.853 0.300 RESID 15 (I): N 118.356 118.356 119.244 -0.888 RESID 15 (I): HA 4.697 4.697 4.474 0.223 RESID 15 (I): CA 60.680 60.680 59.697 0.983 RESID 15 (I): CB 41.559 41.559 38.293 3.266 RESID 15 (I): H 7.656 7.656 7.724 -0.068 RESID 16 (S): N 125.139 125.139 122.322 2.817 RESID 16 (S): HA 4.634 4.634 4.524 0.111 RESID 16 (S): CA 57.781 57.781 57.556 0.225 RESID 16 (S): H 9.563 9.563 9.702 -0.139 RESID 17 (Q): N 120.188 120.188 122.012 -1.824 RESID 17 (Q): HA 3.942 3.942 4.028 -0.086 RESID 17 (Q): CA 62.662 62.662 59.383 3.279 RESID 17 (Q): CB 29.744 29.744 28.003 1.741 RESID 17 (Q): H 9.638 9.638 9.019 0.619 RESID 18 (S): N 113.031 113.031 116.412 -3.381 RESID 18 (S): H 9.094 9.094 7.772 1.322 RESID 19 (E): N 124.044 124.044 122.324 1.720 RESID 19 (E): HA 4.245 4.245 4.094 0.151 RESID 19 (E): CA 59.409 59.409 59.210 0.199 RESID 19 (E): CB 30.439 30.439 29.482 0.957 RESID 19 (E): H 8.444 8.444 7.537 0.907 RESID 20 (L): N 120.001 120.001 120.578 -0.577 RESID 20 (L): HA 4.162 4.162 3.968 0.194 RESID 20 (L): CA 58.450 58.450 57.855 0.595 RESID 20 (L): H 8.403 8.403 8.841 -0.438 RESID 21 (A): N 119.822 119.822 120.888 -1.066 RESID 21 (A): HA 3.659 3.659 3.934 -0.275 RESID 21 (A): CA 54.808 54.808 54.536 0.272 RESID 21 (A): CB 17.756 17.756 18.298 -0.542 RESID 21 (A): H 8.695 8.695 8.564 0.131 RESID 22 (A): N 117.186 117.186 120.848 -3.662 RESID 22 (A): HA 4.345 4.345 4.020 0.325 RESID 22 (A): CA 55.532 55.532 54.620 0.912 RESID 22 (A): CB 18.553 18.553 18.904 -0.350 RESID 22 (A): H 7.910 7.910 7.687 0.223 RESID 23 (L): N 118.505 118.505 117.810 0.695 RESID 23 (L): HA 4.114 4.114 4.253 -0.139 RESID 23 (L): CA 58.127 58.127 56.739 1.388 RESID 23 (L): H 7.609 7.609 7.935 -0.326 RESID 24 (L): N 114.492 114.492 118.079 -3.587 RESID 24 (L): HA 4.349 4.349 3.873 0.476 RESID 24 (L): CA 55.694 55.694 55.556 0.138 RESID 24 (L): H 7.513 7.513 7.670 -0.157 RESID 25 (E): N 114.844 114.844 117.033 -2.189 RESID 25 (E): HA 4.109 4.109 4.081 0.028 RESID 25 (E): CA 58.233 58.233 57.754 0.479 RESID 25 (E): CB 27.893 27.893 29.716 -1.823 RESID 25 (E): H 8.108 8.108 8.287 -0.179 RESID 26 (V): N 109.674 109.674 116.374 -6.700 RESID 26 (V): HA 4.833 4.833 4.224 0.609 RESID 26 (V): CA 58.343 58.343 60.608 -2.265 RESID 26 (V): H 8.075 8.075 6.997 1.078 RESID 27 (S): N 114.352 114.352 120.171 -5.819 RESID 27 (S): CB 63.110 63.110 63.460 -0.350 RESID 27 (S): H 8.735 8.735 8.562 0.173 RESID 28 (R): N 115.247 115.247 127.365 -12.118 RESID 28 (R): HA 3.822 3.822 3.845 -0.023 RESID 28 (R): CA 60.758 60.758 60.541 0.217 RESID 28 (R): CB 29.950 29.950 29.966 -0.016 RESID 28 (R): H 8.326 8.326 8.953 -0.627 RESID 29 (Q): N 117.283 117.283 116.825 0.458 RESID 29 (Q): HA 4.262 4.262 3.994 0.268 RESID 29 (Q): CA 60.013 60.013 58.632 1.381 RESID 29 (Q): CB 28.468 28.468 27.584 0.884 RESID 29 (Q): H 8.929 8.929 8.792 0.137 RESID 30 (T): N 119.955 119.955 115.961 3.994 RESID 30 (T): HA 4.517 4.517 3.976 0.541 RESID 30 (T): CA 68.781 68.781 65.399 3.382 RESID 30 (T): CB 67.567 67.567 68.702 -1.135 RESID 30 (T): H 8.231 8.231 7.650 0.581 RESID 31 (I): N 118.777 118.777 120.842 -2.065 RESID 31 (I): HA 3.862 3.862 3.904 -0.042 RESID 31 (I): CA 61.929 61.929 62.435 -0.506 RESID 31 (I): CB 35.977 35.977 38.154 -2.177 RESID 31 (I): H 7.222 7.222 7.744 -0.522 RESID 32 (N): N 118.007 118.007 119.594 -1.587 RESID 32 (N): HA 4.434 4.434 4.377 0.057 RESID 32 (N): CA 58.052 58.052 56.347 1.705 RESID 32 (N): CB 40.081 40.081 37.974 2.107 RESID 32 (N): H 8.755 8.755 8.998 -0.243 RESID 33 (G): N 124.878 124.878 107.465 17.413 RESID 33 (G): H 8.751 8.751 7.712 1.039 RESID 34 (I): N 122.256 122.256 117.936 4.320 RESID 34 (I): HA 4.375 4.375 3.492 0.883 RESID 34 (I): CA 65.454 65.454 63.690 1.764 RESID 34 (I): CB 39.186 39.186 37.035 2.151 RESID 34 (I): H 8.307 8.307 8.200 0.107 RESID 35 (E): N 120.621 120.621 120.488 0.133 RESID 35 (E): HA 4.377 4.377 4.011 0.366 RESID 35 (E): CA 60.592 60.592 59.054 1.538 RESID 35 (E): CB 29.752 29.752 29.282 0.470 RESID 35 (E): H 8.709 8.709 8.313 0.396 RESID 36 (K): N 115.927 115.927 116.023 -0.096 RESID 36 (K): HA 4.666 4.666 4.444 0.222 RESID 36 (K): CA 56.284 56.284 55.877 0.407 RESID 36 (K): CB 32.839 32.839 33.082 -0.243 RESID 36 (K): H 8.188 8.188 8.052 0.136 RESID 37 (N): N 114.474 114.474 118.784 -4.310 RESID 37 (N): HA 4.797 4.797 3.926 0.871 RESID 37 (N): CA 55.434 55.434 52.527 2.907 RESID 37 (N): CB 37.804 37.804 38.028 -0.223 RESID 37 (N): H 8.301 8.301 8.684 -0.383 RESID 38 (K): N 115.022 115.022 118.798 -3.776 RESID 38 (K): HA 4.527 4.527 3.830 0.697 RESID 38 (K): CA 56.614 56.614 57.485 -0.871 RESID 38 (K): CB 34.086 34.086 32.338 1.748 RESID 38 (K): H 8.824 8.824 7.283 1.541 RESID 39 (Y): N 117.018 117.018 115.860 1.158 RESID 39 (Y): HA 4.773 4.773 4.301 0.472 RESID 39 (Y): CA 56.377 56.377 56.917 -0.540 RESID 39 (Y): H 7.161 7.161 6.468 0.693 RESID 40 (N): N 123.636 123.636 118.472 5.164 RESID 40 (N): CB 39.376 39.376 39.038 0.338 RESID 40 (N): H 8.967 8.967 8.605 0.362 RESID 41 (P): HA 3.953 3.953 4.475 -0.522 RESID 41 (P): CA 63.470 63.470 63.322 0.148 RESID 41 (P): CB 32.461 32.461 32.303 0.158 RESID 42 (S): N 125.765 125.765 116.568 9.197 RESID 42 (S): HA 4.634 4.634 4.318 0.316 RESID 42 (S): CA 58.198 58.198 57.558 0.640 RESID 42 (S): H 8.170 8.170 8.411 -0.241 RESID 43 (L): N 120.617 120.617 125.968 -5.351 RESID 43 (L): HA 4.077 4.077 3.989 0.088 RESID 43 (L): CA 59.245 59.245 57.394 1.851 RESID 43 (L): H 9.385 9.385 8.814 0.571 RESID 44 (Q): N 115.972 115.972 119.538 -3.566 RESID 44 (Q): HA 3.798 3.798 4.018 -0.220 RESID 44 (Q): CA 60.872 60.872 59.211 1.661 RESID 44 (Q): CB 29.150 29.150 28.516 0.634 RESID 44 (Q): H 9.015 9.015 7.853 1.162 RESID 45 (L): N 119.443 119.443 119.693 -0.250 RESID 45 (L): HA 3.723 3.723 4.065 -0.342 RESID 45 (L): CA 54.862 54.862 57.094 -2.232 RESID 45 (L): H 8.192 8.192 7.610 0.582 RESID 46 (A): N 120.485 120.485 123.109 -2.624 RESID 46 (A): HA 4.123 4.123 4.012 0.111 RESID 46 (A): CA 56.485 56.485 55.297 1.188 RESID 46 (A): CB 20.741 20.741 18.229 2.512 RESID 46 (A): H 8.594 8.594 8.574 0.020 RESID 47 (L): N 116.554 116.554 118.296 -1.742 RESID 47 (L): HA 4.275 4.275 3.883 0.392 RESID 47 (L): CA 58.401 58.401 58.319 0.082 RESID 47 (L): H 8.824 8.824 8.930 -0.106 RESID 48 (K): N 121.029 121.029 118.752 2.277 RESID 48 (K): HA 3.744 3.744 4.287 -0.543 RESID 48 (K): CA 60.727 60.727 59.751 0.976 RESID 48 (K): H 8.131 8.131 7.319 0.812 RESID 49 (I): N 120.454 120.454 119.909 0.545 RESID 49 (I): HA 3.737 3.737 4.109 -0.372 RESID 49 (I): CA 68.102 68.102 63.333 4.769 RESID 49 (I): H 8.885 8.885 8.304 0.581 RESID 50 (A): N 120.394 120.394 124.003 -3.609 RESID 50 (A): HA 4.176 4.176 4.161 0.015 RESID 50 (A): CA 56.296 56.296 54.827 1.469 RESID 50 (A): CB 18.932 18.932 17.770 1.161 RESID 50 (A): H 8.280 8.280 8.772 -0.492 RESID 51 (Y): N 117.083 117.083 116.502 0.581 RESID 51 (Y): HA 4.434 4.434 4.033 0.401 RESID 51 (Y): CA 62.296 62.296 61.867 0.429 RESID 51 (Y): H 8.250 8.250 7.719 0.531 RESID 52 (Y): N 118.569 118.569 115.247 3.322 RESID 52 (Y): HA 4.372 4.372 4.344 0.028 RESID 52 (Y): CA 63.752 63.752 60.540 3.212 RESID 52 (Y): H 9.154 9.154 7.711 1.443 RESID 53 (L): N 115.465 115.465 120.572 -5.107 RESID 53 (L): HA 4.645 4.645 4.481 0.164 RESID 53 (L): CA 55.136 55.136 53.790 1.346 RESID 53 (L): H 8.506 8.506 9.058 -0.552 RESID 54 (N): N 122.105 122.105 123.664 -1.559 RESID 54 (N): HA 4.513 4.513 4.683 -0.170 RESID 54 (N): CA 54.655 54.655 54.242 0.413 RESID 54 (N): CB 38.485 38.485 37.880 0.605 RESID 54 (N): H 8.162 8.162 8.068 0.094 RESID 55 (T): N 114.942 114.942 117.174 -2.232 RESID 55 (T): HA 5.077 5.077 4.623 0.454 RESID 55 (T): CA 60.889 60.889 59.399 1.490 RESID 55 (T): CB 75.500 75.500 70.487 5.013 RESID 55 (T): H 8.340 8.340 8.201 0.139 RESID 56 (P): HA 4.642 4.642 4.407 0.235 RESID 56 (P): CA 63.276 63.276 62.539 0.737 RESID 56 (P): CB 32.235 32.235 32.336 -0.101 RESID 57 (L): HA 4.234 4.234 3.960 0.274 RESID 57 (L): CA 60.622 60.622 57.424 3.198 RESID 58 (E): N 123.079 123.079 117.952 5.127 RESID 58 (E): HA 4.825 4.825 3.646 1.179 RESID 58 (E): CA 59.809 59.809 58.917 0.892 RESID 58 (E): H 9.450 9.450 8.439 1.011 RESID 59 (D): N 117.677 117.677 117.638 0.039 RESID 59 (D): HA 4.653 4.653 4.514 0.139 RESID 59 (D): CA 56.625 56.625 56.492 0.133 RESID 59 (D): CB 40.891 40.891 40.928 -0.037 RESID 59 (D): H 8.098 8.098 7.604 0.494 RESID 60 (I): N 119.506 119.506 114.964 4.542 RESID 60 (I): H 8.301 8.301 7.424 0.877 RESID 61 (F): N 115.913 115.913 118.829 -2.916 RESID 61 (F): H 8.611 8.611 7.498 1.113 RESID 62 (Q): N 116.558 116.558 114.700 1.858 RESID 62 (Q): H 8.871 8.871 8.045 0.826 RESID 63 (W): N 125.624 125.624 121.327 4.297 RESID 63 (W): H 9.578 9.578 7.514 2.064 RESID 64 (Q): N 127.215 127.215 120.382 6.833 RESID 64 (Q): CB 31.573 31.573 28.524 3.049 RESID 64 (Q): H 8.086 8.086 8.399 -0.313 RESID 65 (P): HA 4.773 4.773 4.563 0.210 RESID 65 (P): CA 62.800 62.800 63.320 -0.520 N HA C CA CB H RESID 3 (I): ----- 0.114 ----- -0.349 0.426 ----- RESID 4 (N): 0.557 ----- ----- ----- -0.467 0.646 RESID 6 (L): -1.219 -0.161 ----- 2.679 ----- -0.329 RESID 7 (K): -2.145 0.017 ----- 1.586 0.344 1.420 RESID 8 (L): -3.416 0.156 ----- 0.893 0.745 0.145 RESID 9 (I): -0.355 0.212 ----- 0.752 1.673 0.363 RESID 10 (R): 0.490 0.063 ----- 1.633 -0.339 1.669 RESID 11 (E): -2.855 0.135 ----- 1.294 0.496 0.597 RESID 12 (K): 4.817 0.163 ----- 1.820 0.410 1.022 RESID 13 (K): -0.840 0.099 ----- 0.831 -0.963 -0.100 RESID 14 (K): -3.688 0.117 ----- 0.775 -1.188 0.300 RESID 15 (I): -0.888 0.223 ----- 0.983 3.266 -0.068 RESID 16 (S): 2.817 0.111 ----- 0.225 ----- -0.139 RESID 17 (Q): -1.824 -0.086 ----- 3.279 1.741 0.619 RESID 18 (S): -3.381 ----- ----- ----- ----- 1.322 RESID 19 (E): 1.720 0.151 ----- 0.199 0.957 0.907 RESID 20 (L): -0.577 0.194 ----- 0.595 ----- -0.438 RESID 21 (A): -1.066 -0.275 ----- 0.272 -0.542 0.131 RESID 22 (A): -3.662 0.325 ----- 0.912 -0.350 0.223 RESID 23 (L): 0.695 -0.139 ----- 1.388 ----- -0.326 RESID 24 (L): -3.587 0.476 ----- 0.138 ----- -0.157 RESID 25 (E): -2.189 0.028 ----- 0.479 -1.823 -0.179 RESID 26 (V): -6.700 0.609 ----- -2.265 ----- 1.078 RESID 27 (S): -5.819 ----- ----- ----- -0.350 0.173 RESID 28 (R): -12.118 -0.023 ----- 0.217 -0.016 -0.627 RESID 29 (Q): 0.458 0.268 ----- 1.381 0.884 0.137 RESID 30 (T): 3.994 0.541 ----- 3.382 -1.135 0.581 RESID 31 (I): -2.065 -0.042 ----- -0.506 -2.177 -0.522 RESID 32 (N): -1.587 0.057 ----- 1.705 2.107 -0.243 RESID 33 (G): 17.413 ----- ----- ----- ----- 1.039 RESID 34 (I): 4.320 0.883 ----- 1.764 2.151 0.107 RESID 35 (E): 0.133 0.366 ----- 1.538 0.470 0.396 RESID 36 (K): -0.096 0.222 ----- 0.407 -0.243 0.136 RESID 37 (N): -4.310 0.871 ----- 2.907 -0.223 -0.383 RESID 38 (K): -3.776 0.697 ----- -0.871 1.748 1.541 RESID 39 (Y): 1.158 0.472 ----- -0.540 ----- 0.693 RESID 40 (N): 5.164 ----- ----- ----- 0.338 0.362 RESID 41 (P): ----- -0.522 ----- 0.148 0.158 ----- RESID 42 (S): 9.197 0.316 ----- 0.640 ----- -0.241 RESID 43 (L): -5.351 0.088 ----- 1.851 ----- 0.571 RESID 44 (Q): -3.566 -0.220 ----- 1.661 0.634 1.162 RESID 45 (L): -0.250 -0.342 ----- -2.232 ----- 0.582 RESID 46 (A): -2.624 0.111 ----- 1.188 2.512 0.020 RESID 47 (L): -1.742 0.392 ----- 0.082 ----- -0.106 RESID 48 (K): 2.277 -0.543 ----- 0.976 ----- 0.812 RESID 49 (I): 0.545 -0.372 ----- 4.769 ----- 0.581 RESID 50 (A): -3.609 0.015 ----- 1.469 1.161 -0.492 RESID 51 (Y): 0.581 0.401 ----- 0.429 ----- 0.531 RESID 52 (Y): 3.322 0.028 ----- 3.212 ----- 1.443 RESID 53 (L): -5.107 0.164 ----- 1.346 ----- -0.552 RESID 54 (N): -1.559 -0.170 ----- 0.413 0.605 0.094 RESID 55 (T): -2.232 0.454 ----- 1.490 5.013 0.139 RESID 56 (P): ----- 0.235 ----- 0.737 -0.101 ----- RESID 57 (L): ----- 0.274 ----- 3.198 ----- ----- RESID 58 (E): 5.127 1.179 ----- 0.892 ----- 1.011 RESID 59 (D): 0.039 0.139 ----- 0.133 -0.037 0.494 RESID 60 (I): 4.542 ----- ----- ----- ----- 0.877 RESID 61 (F): -2.916 ----- ----- ----- ----- 1.113 RESID 62 (Q): 1.858 ----- ----- ----- ----- 0.826 RESID 63 (W): 4.297 ----- ----- ----- ----- 2.064 RESID 64 (Q): 6.833 ----- ----- ----- 3.049 -0.313 RESID 65 (P): ----- 0.210 ----- -0.520 ----- ----- DATA CS_STAT_INFO N RMS: 4.332 ppm Count: 58 Average Difference: 0.199 +/- 4.365 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 52 Average Difference: -0.167 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.627 ppm Count: 52 Average Difference: -0.988 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.517 ppm Count: 38 Average Difference: -0.549 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 58 Average Difference: -0.414 +/- 0.638 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 119.923 3.100 RESID 2 (I): CB 39.932 39.932 38.742 1.190 RESID 2 (I): H 9.262 9.262 7.498 1.764 RESID 3 (I): HA 4.562 4.562 3.971 0.591 RESID 3 (I): CA 60.783 60.783 61.359 -0.576 RESID 3 (I): CB 39.555 39.555 38.590 0.965 RESID 4 (N): N 124.021 124.021 115.029 8.992 RESID 4 (N): CB 40.713 40.713 37.375 3.338 RESID 4 (N): H 9.186 9.186 8.492 0.694 RESID 6 (L): N 120.649 120.649 125.451 -4.802 RESID 6 (L): HA 3.847 3.847 3.932 -0.085 RESID 6 (L): CA 60.599 60.599 58.422 2.177 RESID 6 (L): H 8.665 8.665 10.142 -1.477 RESID 7 (K): N 118.177 118.177 119.092 -0.915 RESID 7 (K): HA 3.995 3.995 3.995 0.000 RESID 7 (K): CA 61.306 61.306 59.403 1.903 RESID 7 (K): CB 32.434 32.434 31.442 0.992 RESID 7 (K): H 9.035 9.035 7.713 1.322 RESID 8 (L): N 116.322 116.322 120.724 -4.402 RESID 8 (L): HA 4.253 4.253 4.071 0.182 RESID 8 (L): CA 58.290 58.290 57.916 0.374 RESID 8 (L): CB 42.759 42.759 41.071 1.688 RESID 8 (L): H 7.806 7.806 7.343 0.463 RESID 9 (I): N 119.138 119.138 119.864 -0.726 RESID 9 (I): HA 3.977 3.977 3.711 0.266 RESID 9 (I): CA 63.858 63.858 63.901 -0.043 RESID 9 (I): CB 37.684 37.684 36.397 1.287 RESID 9 (I): H 8.302 8.302 7.566 0.736 RESID 10 (R): N 120.186 120.186 120.702 -0.516 RESID 10 (R): HA 3.953 3.953 3.929 0.024 RESID 10 (R): CA 61.668 61.668 59.718 1.950 RESID 10 (R): CB 29.394 29.394 29.980 -0.586 RESID 10 (R): H 9.354 9.354 8.512 0.842 RESID 11 (E): N 115.814 115.814 117.760 -1.946 RESID 11 (E): HA 4.264 4.264 4.105 0.159 RESID 11 (E): CA 60.286 60.286 58.657 1.629 RESID 11 (E): CB 29.814 29.814 29.291 0.523 RESID 11 (E): H 8.795 8.795 8.226 0.569 RESID 12 (K): N 122.969 122.969 121.104 1.865 RESID 12 (K): HA 4.286 4.286 3.998 0.288 RESID 12 (K): CA 60.217 60.217 59.273 0.944 RESID 12 (K): CB 32.898 32.898 32.548 0.350 RESID 12 (K): H 8.338 8.338 8.493 -0.155 RESID 13 (K): N 116.324 116.324 115.241 1.083 RESID 13 (K): HA 4.375 4.375 4.210 0.165 RESID 13 (K): CA 55.931 55.931 55.340 0.591 RESID 13 (K): CB 31.753 31.753 32.406 -0.653 RESID 13 (K): H 7.863 7.863 8.145 -0.282 RESID 14 (K): N 115.342 115.342 117.154 -1.812 RESID 14 (K): HA 4.108 4.108 3.853 0.255 RESID 14 (K): CA 58.054 58.054 56.758 1.296 RESID 14 (K): CB 29.048 29.048 29.288 -0.240 RESID 14 (K): H 8.153 8.153 7.682 0.471 RESID 15 (I): N 118.356 118.356 121.702 -3.346 RESID 15 (I): HA 4.697 4.697 4.178 0.519 RESID 15 (I): CA 60.680 60.680 59.940 0.740 RESID 15 (I): CB 41.559 41.559 38.939 2.620 RESID 15 (I): H 7.656 7.656 7.967 -0.311 RESID 16 (S): N 125.139 125.139 122.039 3.100 RESID 16 (S): HA 4.634 4.634 4.449 0.185 RESID 16 (S): CA 57.781 57.781 57.678 0.103 RESID 16 (S): H 9.563 9.563 8.686 0.877 RESID 17 (Q): N 120.188 120.188 125.236 -5.048 RESID 17 (Q): HA 3.942 3.942 4.016 -0.074 RESID 17 (Q): CA 62.662 62.662 59.427 3.235 RESID 17 (Q): CB 29.744 29.744 28.736 1.008 RESID 17 (Q): H 9.638 9.638 8.988 0.650 RESID 18 (S): N 113.031 113.031 115.657 -2.626 RESID 18 (S): H 9.094 9.094 7.884 1.210 RESID 19 (E): N 124.044 124.044 121.916 2.128 RESID 19 (E): HA 4.245 4.245 4.037 0.208 RESID 19 (E): CA 59.409 59.409 58.548 0.861 RESID 19 (E): CB 30.439 30.439 29.407 1.032 RESID 19 (E): H 8.444 8.444 7.280 1.164 RESID 20 (L): N 120.001 120.001 121.428 -1.427 RESID 20 (L): HA 4.162 4.162 3.949 0.213 RESID 20 (L): CA 58.450 58.450 57.755 0.695 RESID 20 (L): H 8.403 8.403 8.487 -0.084 RESID 21 (A): N 119.822 119.822 121.356 -1.534 RESID 21 (A): HA 3.659 3.659 3.828 -0.169 RESID 21 (A): CA 54.808 54.808 54.969 -0.161 RESID 21 (A): CB 17.756 17.756 18.141 -0.385 RESID 21 (A): H 8.695 8.695 8.593 0.102 RESID 22 (A): N 117.186 117.186 119.939 -2.753 RESID 22 (A): HA 4.345 4.345 4.102 0.243 RESID 22 (A): CA 55.532 55.532 54.166 1.365 RESID 22 (A): CB 18.553 18.553 18.471 0.082 RESID 22 (A): H 7.910 7.910 7.156 0.754 RESID 23 (L): N 118.505 118.505 119.093 -0.588 RESID 23 (L): HA 4.114 4.114 3.983 0.131 RESID 23 (L): CA 58.127 58.127 57.377 0.750 RESID 23 (L): H 7.609 7.609 7.505 0.104 RESID 24 (L): N 114.492 114.492 116.246 -1.754 RESID 24 (L): HA 4.349 4.349 4.277 0.072 RESID 24 (L): CA 55.694 55.694 54.364 1.330 RESID 24 (L): H 7.513 7.513 8.786 -1.273 RESID 25 (E): N 114.844 114.844 118.841 -3.997 RESID 25 (E): HA 4.109 4.109 4.104 0.005 RESID 25 (E): CA 58.233 58.233 57.977 0.256 RESID 25 (E): CB 27.893 27.893 29.514 -1.621 RESID 25 (E): H 8.108 8.108 7.539 0.569 RESID 26 (V): N 109.674 109.674 114.684 -5.010 RESID 26 (V): HA 4.833 4.833 4.377 0.456 RESID 26 (V): CA 58.343 58.343 59.889 -1.546 RESID 26 (V): H 8.075 8.075 7.256 0.819 RESID 27 (S): N 114.352 114.352 116.093 -1.741 RESID 27 (S): CB 63.110 63.110 63.609 -0.499 RESID 27 (S): H 8.735 8.735 8.372 0.363 RESID 28 (R): N 115.247 115.247 124.492 -9.245 RESID 28 (R): HA 3.822 3.822 4.127 -0.305 RESID 28 (R): CA 60.758 60.758 58.331 2.427 RESID 28 (R): CB 29.950 29.950 29.787 0.163 RESID 28 (R): H 8.326 8.326 8.969 -0.643 RESID 29 (Q): N 117.283 117.283 118.168 -0.885 RESID 29 (Q): HA 4.262 4.262 4.053 0.209 RESID 29 (Q): CA 60.013 60.013 58.976 1.037 RESID 29 (Q): CB 28.468 28.468 27.084 1.383 RESID 29 (Q): H 8.929 8.929 8.874 0.055 RESID 30 (T): N 119.955 119.955 111.567 8.388 RESID 30 (T): HA 4.517 4.517 4.053 0.464 RESID 30 (T): CA 68.781 68.781 65.157 3.624 RESID 30 (T): CB 67.567 67.567 68.453 -0.886 RESID 30 (T): H 8.231 8.231 7.840 0.391 RESID 31 (I): N 118.777 118.777 120.395 -1.618 RESID 31 (I): HA 3.862 3.862 3.756 0.106 RESID 31 (I): CA 61.929 61.929 64.089 -2.160 RESID 31 (I): CB 35.977 35.977 37.910 -1.933 RESID 31 (I): H 7.222 7.222 7.585 -0.363 RESID 32 (N): N 118.007 118.007 118.595 -0.588 RESID 32 (N): HA 4.434 4.434 4.465 -0.031 RESID 32 (N): CA 58.052 58.052 55.879 2.173 RESID 32 (N): CB 40.081 40.081 38.907 1.174 RESID 32 (N): H 8.755 8.755 8.722 0.033 RESID 33 (G): N 124.878 124.878 107.369 17.509 RESID 33 (G): H 8.751 8.751 8.540 0.211 RESID 34 (I): N 122.256 122.256 115.168 7.088 RESID 34 (I): HA 4.375 4.375 4.019 0.356 RESID 34 (I): CA 65.454 65.454 62.414 3.040 RESID 34 (I): CB 39.186 39.186 37.505 1.681 RESID 34 (I): H 8.307 8.307 7.267 1.040 RESID 35 (E): N 120.621 120.621 120.269 0.352 RESID 35 (E): HA 4.377 4.377 3.982 0.395 RESID 35 (E): CA 60.592 60.592 59.392 1.200 RESID 35 (E): CB 29.752 29.752 28.948 0.804 RESID 35 (E): H 8.709 8.709 8.525 0.184 RESID 36 (K): N 115.927 115.927 116.632 -0.705 RESID 36 (K): HA 4.666 4.666 4.340 0.326 RESID 36 (K): CA 56.284 56.284 57.868 -1.584 RESID 36 (K): CB 32.839 32.839 32.360 0.479 RESID 36 (K): H 8.188 8.188 8.385 -0.197 RESID 37 (N): N 114.474 114.474 117.120 -2.646 RESID 37 (N): HA 4.797 4.797 5.009 -0.212 RESID 37 (N): CA 55.434 55.434 53.235 2.199 RESID 37 (N): CB 37.804 37.804 38.528 -0.724 RESID 37 (N): H 8.301 8.301 7.701 0.600 RESID 38 (K): N 115.022 115.022 118.910 -3.888 RESID 38 (K): HA 4.527 4.527 4.118 0.409 RESID 38 (K): CA 56.614 56.614 56.947 -0.334 RESID 38 (K): CB 34.086 34.086 32.014 2.072 RESID 38 (K): H 8.824 8.824 7.290 1.534 RESID 39 (Y): N 117.018 117.018 117.788 -0.770 RESID 39 (Y): HA 4.773 4.773 4.340 0.433 RESID 39 (Y): CA 56.377 56.377 58.867 -2.490 RESID 39 (Y): H 7.161 7.161 7.850 -0.689 RESID 40 (N): N 123.636 123.636 120.296 3.340 RESID 40 (N): CB 39.376 39.376 38.906 0.470 RESID 40 (N): H 8.967 8.967 8.453 0.514 RESID 41 (P): HA 3.953 3.953 4.418 -0.465 RESID 41 (P): CA 63.470 63.470 63.422 0.048 RESID 41 (P): CB 32.461 32.461 31.996 0.465 RESID 42 (S): N 125.765 125.765 117.752 8.013 RESID 42 (S): HA 4.634 4.634 4.441 0.193 RESID 42 (S): CA 58.198 58.198 57.906 0.292 RESID 42 (S): H 8.170 8.170 8.357 -0.187 RESID 43 (L): N 120.617 120.617 125.527 -4.910 RESID 43 (L): HA 4.077 4.077 4.050 0.027 RESID 43 (L): CA 59.245 59.245 58.659 0.586 RESID 43 (L): H 9.385 9.385 8.811 0.574 RESID 44 (Q): N 115.972 115.972 118.209 -2.237 RESID 44 (Q): HA 3.798 3.798 4.072 -0.274 RESID 44 (Q): CA 60.872 60.872 58.971 1.901 RESID 44 (Q): CB 29.150 29.150 27.463 1.687 RESID 44 (Q): H 9.015 9.015 8.917 0.098 RESID 45 (L): N 119.443 119.443 121.953 -2.510 RESID 45 (L): HA 3.723 3.723 4.154 -0.431 RESID 45 (L): CA 54.862 54.862 57.259 -2.397 RESID 45 (L): H 8.192 8.192 7.633 0.559 RESID 46 (A): N 120.485 120.485 122.356 -1.871 RESID 46 (A): HA 4.123 4.123 4.023 0.100 RESID 46 (A): CA 56.485 56.485 55.138 1.347 RESID 46 (A): CB 20.741 20.741 18.398 2.343 RESID 46 (A): H 8.594 8.594 8.674 -0.080 RESID 47 (L): N 116.554 116.554 117.789 -1.235 RESID 47 (L): HA 4.275 4.275 3.746 0.529 RESID 47 (L): CA 58.401 58.401 58.019 0.382 RESID 47 (L): H 8.824 8.824 9.133 -0.309 RESID 48 (K): N 121.029 121.029 118.782 2.247 RESID 48 (K): HA 3.744 3.744 4.328 -0.584 RESID 48 (K): CA 60.727 60.727 59.086 1.641 RESID 48 (K): H 8.131 8.131 7.390 0.741 RESID 49 (I): N 120.454 120.454 119.386 1.068 RESID 49 (I): HA 3.737 3.737 4.016 -0.279 RESID 49 (I): CA 68.102 68.102 62.793 5.309 RESID 49 (I): H 8.885 8.885 7.472 1.413 RESID 50 (A): N 120.394 120.394 123.812 -3.418 RESID 50 (A): HA 4.176 4.176 4.198 -0.022 RESID 50 (A): CA 56.296 56.296 54.709 1.587 RESID 50 (A): CB 18.932 18.932 18.102 0.830 RESID 50 (A): H 8.280 8.280 8.667 -0.387 RESID 51 (Y): N 117.083 117.083 116.837 0.246 RESID 51 (Y): HA 4.434 4.434 4.088 0.346 RESID 51 (Y): CA 62.296 62.296 61.671 0.625 RESID 51 (Y): H 8.250 8.250 7.955 0.295 RESID 52 (Y): N 118.569 118.569 115.973 2.596 RESID 52 (Y): HA 4.372 4.372 4.443 -0.071 RESID 52 (Y): CA 63.752 63.752 60.875 2.877 RESID 52 (Y): H 9.154 9.154 7.606 1.548 RESID 53 (L): N 115.465 115.465 119.824 -4.359 RESID 53 (L): HA 4.645 4.645 4.400 0.245 RESID 53 (L): CA 55.136 55.136 54.214 0.922 RESID 53 (L): H 8.506 8.506 8.418 0.088 RESID 54 (N): N 122.105 122.105 124.012 -1.907 RESID 54 (N): HA 4.513 4.513 4.754 -0.241 RESID 54 (N): CA 54.655 54.655 53.117 1.538 RESID 54 (N): CB 38.485 38.485 38.815 -0.330 RESID 54 (N): H 8.162 8.162 8.811 -0.649 RESID 55 (T): N 114.942 114.942 121.382 -6.440 RESID 55 (T): HA 5.077 5.077 4.543 0.534 RESID 55 (T): CA 60.889 60.889 60.473 0.416 RESID 55 (T): CB 75.500 75.500 71.270 4.230 RESID 55 (T): H 8.340 8.340 7.658 0.682 RESID 56 (P): HA 4.642 4.642 4.746 -0.104 RESID 56 (P): CA 63.276 63.276 62.315 0.961 RESID 56 (P): CB 32.235 32.235 32.842 -0.607 RESID 57 (L): HA 4.234 4.234 3.952 0.282 RESID 57 (L): CA 60.622 60.622 58.577 2.046 RESID 58 (E): N 123.079 123.079 118.681 4.398 RESID 58 (E): HA 4.825 4.825 4.214 0.611 RESID 58 (E): CA 59.809 59.809 59.805 0.004 RESID 58 (E): H 9.450 9.450 8.914 0.536 RESID 59 (D): N 117.677 117.677 118.743 -1.066 RESID 59 (D): HA 4.653 4.653 4.470 0.183 RESID 59 (D): CA 56.625 56.625 57.236 -0.612 RESID 59 (D): CB 40.891 40.891 40.883 0.008 RESID 59 (D): H 8.098 8.098 7.827 0.271 RESID 60 (I): N 119.506 119.506 117.483 2.023 RESID 60 (I): H 8.301 8.301 7.268 1.033 RESID 61 (F): N 115.913 115.913 117.561 -1.648 RESID 61 (F): H 8.611 8.611 8.589 0.022 RESID 62 (Q): N 116.558 116.558 121.362 -4.804 RESID 62 (Q): H 8.871 8.871 7.684 1.187 RESID 63 (W): N 125.624 125.624 126.921 -1.297 RESID 63 (W): H 9.578 9.578 8.598 0.980 RESID 64 (Q): N 127.215 127.215 119.216 7.999 RESID 64 (Q): CB 31.573 31.573 28.129 3.444 RESID 64 (Q): H 8.086 8.086 7.110 0.976 RESID 65 (P): HA 4.773 4.773 4.704 0.069 RESID 65 (P): CA 62.800 62.800 63.164 -0.365 N HA C CA CB H RESID 3 (I): ----- 0.591 ----- -0.576 0.965 ----- RESID 4 (N): 8.992 ----- ----- ----- 3.338 0.694 RESID 6 (L): -4.802 -0.085 ----- 2.177 ----- -1.477 RESID 7 (K): -0.915 0.000 ----- 1.903 0.992 1.322 RESID 8 (L): -4.402 0.182 ----- 0.374 1.688 0.463 RESID 9 (I): -0.726 0.266 ----- -0.043 1.287 0.736 RESID 10 (R): -0.516 0.024 ----- 1.950 -0.586 0.842 RESID 11 (E): -1.946 0.159 ----- 1.629 0.523 0.569 RESID 12 (K): 1.865 0.288 ----- 0.944 0.350 -0.155 RESID 13 (K): 1.083 0.165 ----- 0.591 -0.653 -0.282 RESID 14 (K): -1.812 0.255 ----- 1.296 -0.240 0.471 RESID 15 (I): -3.346 0.519 ----- 0.740 2.620 -0.311 RESID 16 (S): 3.100 0.185 ----- 0.103 ----- 0.877 RESID 17 (Q): -5.048 -0.074 ----- 3.235 1.008 0.650 RESID 18 (S): -2.626 ----- ----- ----- ----- 1.210 RESID 19 (E): 2.128 0.208 ----- 0.861 1.032 1.164 RESID 20 (L): -1.427 0.213 ----- 0.695 ----- -0.084 RESID 21 (A): -1.534 -0.169 ----- -0.161 -0.385 0.102 RESID 22 (A): -2.753 0.243 ----- 1.365 0.082 0.754 RESID 23 (L): -0.588 0.131 ----- 0.750 ----- 0.104 RESID 24 (L): -1.754 0.072 ----- 1.330 ----- -1.273 RESID 25 (E): -3.997 0.005 ----- 0.256 -1.621 0.569 RESID 26 (V): -5.010 0.456 ----- -1.546 ----- 0.819 RESID 27 (S): -1.741 ----- ----- ----- -0.499 0.363 RESID 28 (R): -9.245 -0.305 ----- 2.427 0.163 -0.643 RESID 29 (Q): -0.885 0.209 ----- 1.037 1.383 0.055 RESID 30 (T): 8.388 0.464 ----- 3.624 -0.886 0.391 RESID 31 (I): -1.618 0.106 ----- -2.160 -1.933 -0.363 RESID 32 (N): -0.588 -0.031 ----- 2.173 1.174 0.033 RESID 33 (G): 17.509 ----- ----- ----- ----- 0.211 RESID 34 (I): 7.088 0.356 ----- 3.040 1.681 1.040 RESID 35 (E): 0.352 0.395 ----- 1.200 0.804 0.184 RESID 36 (K): -0.705 0.326 ----- -1.584 0.479 -0.197 RESID 37 (N): -2.646 -0.212 ----- 2.199 -0.724 0.600 RESID 38 (K): -3.888 0.409 ----- -0.334 2.072 1.534 RESID 39 (Y): -0.770 0.433 ----- -2.490 ----- -0.689 RESID 40 (N): 3.340 ----- ----- ----- 0.470 0.514 RESID 41 (P): ----- -0.465 ----- 0.048 0.465 ----- RESID 42 (S): 8.013 0.193 ----- 0.292 ----- -0.187 RESID 43 (L): -4.910 0.027 ----- 0.586 ----- 0.574 RESID 44 (Q): -2.237 -0.274 ----- 1.901 1.687 0.098 RESID 45 (L): -2.510 -0.431 ----- -2.397 ----- 0.559 RESID 46 (A): -1.871 0.100 ----- 1.347 2.343 -0.080 RESID 47 (L): -1.235 0.529 ----- 0.382 ----- -0.309 RESID 48 (K): 2.247 -0.584 ----- 1.641 ----- 0.741 RESID 49 (I): 1.068 -0.279 ----- 5.309 ----- 1.413 RESID 50 (A): -3.418 -0.022 ----- 1.587 0.830 -0.387 RESID 51 (Y): 0.246 0.346 ----- 0.625 ----- 0.295 RESID 52 (Y): 2.596 -0.071 ----- 2.877 ----- 1.548 RESID 53 (L): -4.359 0.245 ----- 0.922 ----- 0.088 RESID 54 (N): -1.907 -0.241 ----- 1.538 -0.330 -0.649 RESID 55 (T): -6.440 0.534 ----- 0.416 4.230 0.682 RESID 56 (P): ----- -0.104 ----- 0.961 -0.607 ----- RESID 57 (L): ----- 0.282 ----- 2.046 ----- ----- RESID 58 (E): 4.398 0.611 ----- 0.004 ----- 0.536 RESID 59 (D): -1.066 0.183 ----- -0.612 0.008 0.271 RESID 60 (I): 2.023 ----- ----- ----- ----- 1.033 RESID 61 (F): -1.648 ----- ----- ----- ----- 0.022 RESID 62 (Q): -4.804 ----- ----- ----- ----- 1.187 RESID 63 (W): -1.297 ----- ----- ----- ----- 0.980 RESID 64 (Q): 7.999 ----- ----- ----- 3.444 0.976 RESID 65 (P): ----- 0.069 ----- -0.365 ----- ----- DATA CS_STAT_INFO N RMS: 4.402 ppm Count: 58 Average Difference: 0.301 +/- 4.430 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 52 Average Difference: -0.124 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.720 ppm Count: 52 Average Difference: -0.887 +/- 1.488 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 38 Average Difference: -0.733 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 58 Average Difference: -0.379 +/- 0.672 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 118.757 4.266 RESID 2 (I): CB 39.932 39.932 38.612 1.320 RESID 2 (I): H 9.262 9.262 8.417 0.845 RESID 3 (I): HA 4.562 4.562 4.027 0.534 RESID 3 (I): CA 60.783 60.783 60.740 0.043 RESID 3 (I): CB 39.555 39.555 37.376 2.179 RESID 4 (N): N 124.021 124.021 127.906 -3.885 RESID 4 (N): CB 40.713 40.713 38.356 2.357 RESID 4 (N): H 9.186 9.186 8.410 0.776 RESID 6 (L): N 120.649 120.649 122.921 -2.272 RESID 6 (L): HA 3.847 3.847 3.955 -0.108 RESID 6 (L): CA 60.599 60.599 58.154 2.445 RESID 6 (L): H 8.665 8.665 8.845 -0.180 RESID 7 (K): N 118.177 118.177 119.218 -1.041 RESID 7 (K): HA 3.995 3.995 3.850 0.145 RESID 7 (K): CA 61.306 61.306 59.424 1.882 RESID 7 (K): CB 32.434 32.434 31.765 0.668 RESID 7 (K): H 9.035 9.035 9.544 -0.510 RESID 8 (L): N 116.322 116.322 118.590 -2.268 RESID 8 (L): HA 4.253 4.253 4.066 0.187 RESID 8 (L): CA 58.290 58.290 57.425 0.865 RESID 8 (L): CB 42.759 42.759 41.967 0.792 RESID 8 (L): H 7.806 7.806 7.838 -0.032 RESID 9 (I): N 119.138 119.138 115.053 4.085 RESID 9 (I): HA 3.977 3.977 3.902 0.075 RESID 9 (I): CA 63.858 63.858 63.805 0.053 RESID 9 (I): CB 37.684 37.684 37.453 0.231 RESID 9 (I): H 8.302 8.302 7.962 0.340 RESID 10 (R): N 120.186 120.186 121.386 -1.200 RESID 10 (R): HA 3.953 3.953 3.922 0.031 RESID 10 (R): CA 61.668 61.668 60.629 1.039 RESID 10 (R): CB 29.394 29.394 30.166 -0.772 RESID 10 (R): H 9.354 9.354 8.639 0.715 RESID 11 (E): N 115.814 115.814 118.199 -2.385 RESID 11 (E): HA 4.264 4.264 4.057 0.207 RESID 11 (E): CA 60.286 60.286 59.045 1.241 RESID 11 (E): CB 29.814 29.814 28.833 0.981 RESID 11 (E): H 8.795 8.795 7.982 0.813 RESID 12 (K): N 122.969 122.969 120.470 2.499 RESID 12 (K): HA 4.286 4.286 4.054 0.232 RESID 12 (K): CA 60.217 60.217 59.270 0.947 RESID 12 (K): CB 32.898 32.898 32.510 0.388 RESID 12 (K): H 8.338 8.338 7.413 0.925 RESID 13 (K): N 116.324 116.324 117.109 -0.785 RESID 13 (K): HA 4.375 4.375 4.244 0.131 RESID 13 (K): CA 55.931 55.931 57.036 -1.105 RESID 13 (K): CB 31.753 31.753 32.488 -0.735 RESID 13 (K): H 7.863 7.863 8.176 -0.313 RESID 14 (K): N 115.342 115.342 115.828 -0.486 RESID 14 (K): HA 4.108 4.108 3.999 0.109 RESID 14 (K): CA 58.054 58.054 56.833 1.222 RESID 14 (K): CB 29.048 29.048 29.534 -0.486 RESID 14 (K): H 8.153 8.153 7.473 0.680 RESID 15 (I): N 118.356 118.356 121.368 -3.012 RESID 15 (I): HA 4.697 4.697 4.171 0.526 RESID 15 (I): CA 60.680 60.680 60.819 -0.139 RESID 15 (I): CB 41.559 41.559 38.244 3.315 RESID 15 (I): H 7.656 7.656 8.258 -0.602 RESID 16 (S): N 125.139 125.139 122.973 2.166 RESID 16 (S): HA 4.634 4.634 4.628 0.006 RESID 16 (S): CA 57.781 57.781 57.202 0.579 RESID 16 (S): H 9.563 9.563 9.227 0.336 RESID 17 (Q): N 120.188 120.188 121.342 -1.154 RESID 17 (Q): HA 3.942 3.942 3.964 -0.022 RESID 17 (Q): CA 62.662 62.662 60.080 2.582 RESID 17 (Q): CB 29.744 29.744 28.125 1.619 RESID 17 (Q): H 9.638 9.638 8.979 0.659 RESID 18 (S): N 113.031 113.031 115.652 -2.621 RESID 18 (S): H 9.094 9.094 8.378 0.716 RESID 19 (E): N 124.044 124.044 122.034 2.010 RESID 19 (E): HA 4.245 4.245 4.088 0.157 RESID 19 (E): CA 59.409 59.409 59.812 -0.403 RESID 19 (E): CB 30.439 30.439 29.044 1.395 RESID 19 (E): H 8.444 8.444 8.225 0.219 RESID 20 (L): N 120.001 120.001 121.181 -1.180 RESID 20 (L): HA 4.162 4.162 4.029 0.133 RESID 20 (L): CA 58.450 58.450 57.883 0.568 RESID 20 (L): H 8.403 8.403 8.541 -0.138 RESID 21 (A): N 119.822 119.822 121.684 -1.862 RESID 21 (A): HA 3.659 3.659 3.965 -0.306 RESID 21 (A): CA 54.808 54.808 54.968 -0.160 RESID 21 (A): CB 17.756 17.756 18.231 -0.475 RESID 21 (A): H 8.695 8.695 8.729 -0.034 RESID 22 (A): N 117.186 117.186 119.944 -2.758 RESID 22 (A): HA 4.345 4.345 4.267 0.078 RESID 22 (A): CA 55.532 55.532 54.231 1.301 RESID 22 (A): CB 18.553 18.553 18.889 -0.336 RESID 22 (A): H 7.910 7.910 7.821 0.089 RESID 23 (L): N 118.505 118.505 119.149 -0.644 RESID 23 (L): HA 4.114 4.114 3.957 0.157 RESID 23 (L): CA 58.127 58.127 57.393 0.734 RESID 23 (L): H 7.609 7.609 8.222 -0.613 RESID 24 (L): N 114.492 114.492 115.375 -0.883 RESID 24 (L): HA 4.349 4.349 4.180 0.169 RESID 24 (L): CA 55.694 55.694 55.024 0.670 RESID 24 (L): H 7.513 7.513 8.167 -0.654 RESID 25 (E): N 114.844 114.844 118.778 -3.934 RESID 25 (E): HA 4.109 4.109 4.087 0.022 RESID 25 (E): CA 58.233 58.233 57.269 0.964 RESID 25 (E): CB 27.893 27.893 29.636 -1.743 RESID 25 (E): H 8.108 8.108 7.498 0.610 RESID 26 (V): N 109.674 109.674 116.366 -6.692 RESID 26 (V): HA 4.833 4.833 4.305 0.528 RESID 26 (V): CA 58.343 58.343 59.944 -1.601 RESID 26 (V): H 8.075 8.075 7.337 0.738 RESID 27 (S): N 114.352 114.352 116.784 -2.432 RESID 27 (S): CB 63.110 63.110 63.973 -0.863 RESID 27 (S): H 8.735 8.735 8.236 0.499 RESID 28 (R): N 115.247 115.247 124.856 -9.609 RESID 28 (R): HA 3.822 3.822 4.037 -0.215 RESID 28 (R): CA 60.758 60.758 59.387 1.371 RESID 28 (R): CB 29.950 29.950 30.226 -0.276 RESID 28 (R): H 8.326 8.326 8.845 -0.519 RESID 29 (Q): N 117.283 117.283 117.116 0.167 RESID 29 (Q): HA 4.262 4.262 4.075 0.187 RESID 29 (Q): CA 60.013 60.013 58.693 1.320 RESID 29 (Q): CB 28.468 28.468 27.520 0.948 RESID 29 (Q): H 8.929 8.929 8.719 0.210 RESID 30 (T): N 119.955 119.955 110.989 8.966 RESID 30 (T): HA 4.517 4.517 4.248 0.269 RESID 30 (T): CA 68.781 68.781 64.135 4.646 RESID 30 (T): CB 67.567 67.567 68.839 -1.272 RESID 30 (T): H 8.231 8.231 7.511 0.720 RESID 31 (I): N 118.777 118.777 123.186 -4.409 RESID 31 (I): HA 3.862 3.862 3.710 0.152 RESID 31 (I): CA 61.929 61.929 63.945 -2.016 RESID 31 (I): CB 35.977 35.977 37.791 -1.814 RESID 31 (I): H 7.222 7.222 8.093 -0.871 RESID 32 (N): N 118.007 118.007 119.198 -1.191 RESID 32 (N): HA 4.434 4.434 4.360 0.074 RESID 32 (N): CA 58.052 58.052 56.296 1.756 RESID 32 (N): CB 40.081 40.081 38.052 2.029 RESID 32 (N): H 8.755 8.755 9.177 -0.422 RESID 33 (G): N 124.878 124.878 108.144 16.734 RESID 33 (G): H 8.751 8.751 7.758 0.993 RESID 34 (I): N 122.256 122.256 118.145 4.111 RESID 34 (I): HA 4.375 4.375 3.617 0.758 RESID 34 (I): CA 65.454 65.454 63.824 1.630 RESID 34 (I): CB 39.186 39.186 37.209 1.977 RESID 34 (I): H 8.307 8.307 8.500 -0.193 RESID 35 (E): N 120.621 120.621 120.331 0.290 RESID 35 (E): HA 4.377 4.377 4.044 0.333 RESID 35 (E): CA 60.592 60.592 59.074 1.518 RESID 35 (E): CB 29.752 29.752 29.037 0.716 RESID 35 (E): H 8.709 8.709 8.763 -0.054 RESID 36 (K): N 115.927 115.927 115.551 0.376 RESID 36 (K): HA 4.666 4.666 4.398 0.268 RESID 36 (K): CA 56.284 56.284 57.310 -1.026 RESID 36 (K): CB 32.839 32.839 33.315 -0.476 RESID 36 (K): H 8.188 8.188 7.962 0.226 RESID 37 (N): N 114.474 114.474 118.649 -4.175 RESID 37 (N): HA 4.797 4.797 4.842 -0.045 RESID 37 (N): CA 55.434 55.434 52.661 2.773 RESID 37 (N): CB 37.804 37.804 38.513 -0.709 RESID 37 (N): H 8.301 8.301 8.687 -0.386 RESID 38 (K): N 115.022 115.022 119.661 -4.639 RESID 38 (K): HA 4.527 4.527 3.951 0.576 RESID 38 (K): CA 56.614 56.614 57.298 -0.684 RESID 38 (K): CB 34.086 34.086 32.140 1.946 RESID 38 (K): H 8.824 8.824 7.482 1.342 RESID 39 (Y): N 117.018 117.018 117.014 0.004 RESID 39 (Y): HA 4.773 4.773 4.240 0.533 RESID 39 (Y): CA 56.377 56.377 58.637 -2.260 RESID 39 (Y): H 7.161 7.161 7.323 -0.162 RESID 40 (N): N 123.636 123.636 119.686 3.950 RESID 40 (N): CB 39.376 39.376 38.668 0.708 RESID 40 (N): H 8.967 8.967 8.540 0.427 RESID 41 (P): HA 3.953 3.953 4.398 -0.445 RESID 41 (P): CA 63.470 63.470 63.395 0.075 RESID 41 (P): CB 32.461 32.461 32.037 0.424 RESID 42 (S): N 125.765 125.765 117.870 7.895 RESID 42 (S): HA 4.634 4.634 4.362 0.272 RESID 42 (S): CA 58.198 58.198 57.600 0.598 RESID 42 (S): H 8.170 8.170 8.368 -0.198 RESID 43 (L): N 120.617 120.617 125.901 -5.284 RESID 43 (L): HA 4.077 4.077 3.937 0.140 RESID 43 (L): CA 59.245 59.245 59.101 0.144 RESID 43 (L): H 9.385 9.385 8.761 0.624 RESID 44 (Q): N 115.972 115.972 118.039 -2.067 RESID 44 (Q): HA 3.798 3.798 3.969 -0.171 RESID 44 (Q): CA 60.872 60.872 59.222 1.650 RESID 44 (Q): CB 29.150 29.150 27.953 1.197 RESID 44 (Q): H 9.015 9.015 8.389 0.626 RESID 45 (L): N 119.443 119.443 119.767 -0.324 RESID 45 (L): HA 3.723 3.723 4.098 -0.375 RESID 45 (L): CA 54.862 54.862 57.470 -2.608 RESID 45 (L): H 8.192 8.192 7.688 0.504 RESID 46 (A): N 120.485 120.485 121.615 -1.130 RESID 46 (A): HA 4.123 4.123 4.045 0.078 RESID 46 (A): CA 56.485 56.485 54.903 1.582 RESID 46 (A): CB 20.741 20.741 18.476 2.265 RESID 46 (A): H 8.594 8.594 8.528 0.066 RESID 47 (L): N 116.554 116.554 117.533 -0.979 RESID 47 (L): HA 4.275 4.275 3.865 0.410 RESID 47 (L): CA 58.401 58.401 57.749 0.652 RESID 47 (L): H 8.824 8.824 9.146 -0.322 RESID 48 (K): N 121.029 121.029 118.664 2.365 RESID 48 (K): HA 3.744 3.744 3.959 -0.215 RESID 48 (K): CA 60.727 60.727 59.399 1.328 RESID 48 (K): H 8.131 8.131 7.672 0.459 RESID 49 (I): N 120.454 120.454 114.753 5.701 RESID 49 (I): HA 3.737 3.737 4.481 -0.744 RESID 49 (I): CA 68.102 68.102 63.556 4.546 RESID 49 (I): H 8.885 8.885 7.407 1.478 RESID 50 (A): N 120.394 120.394 122.536 -2.142 RESID 50 (A): HA 4.176 4.176 4.049 0.127 RESID 50 (A): CA 56.296 56.296 54.398 1.898 RESID 50 (A): CB 18.932 18.932 18.325 0.608 RESID 50 (A): H 8.280 8.280 8.758 -0.478 RESID 51 (Y): N 117.083 117.083 119.316 -2.233 RESID 51 (Y): HA 4.434 4.434 4.007 0.427 RESID 51 (Y): CA 62.296 62.296 61.613 0.683 RESID 51 (Y): H 8.250 8.250 8.006 0.244 RESID 52 (Y): N 118.569 118.569 115.926 2.643 RESID 52 (Y): HA 4.372 4.372 4.235 0.137 RESID 52 (Y): CA 63.752 63.752 60.288 3.464 RESID 52 (Y): H 9.154 9.154 7.264 1.890 RESID 53 (L): N 115.465 115.465 119.849 -4.384 RESID 53 (L): HA 4.645 4.645 4.340 0.305 RESID 53 (L): CA 55.136 55.136 54.245 0.891 RESID 53 (L): H 8.506 8.506 7.358 1.148 RESID 54 (N): N 122.105 122.105 117.201 4.904 RESID 54 (N): HA 4.513 4.513 4.582 -0.069 RESID 54 (N): CA 54.655 54.655 53.165 1.490 RESID 54 (N): CB 38.485 38.485 38.621 -0.136 RESID 54 (N): H 8.162 8.162 8.428 -0.266 RESID 55 (T): N 114.942 114.942 114.666 0.276 RESID 55 (T): HA 5.077 5.077 4.635 0.442 RESID 55 (T): CA 60.889 60.889 59.299 1.590 RESID 55 (T): CB 75.500 75.500 69.328 6.172 RESID 55 (T): H 8.340 8.340 7.641 0.699 RESID 56 (P): HA 4.642 4.642 4.465 0.177 RESID 56 (P): CA 63.276 63.276 62.452 0.824 RESID 56 (P): CB 32.235 32.235 32.350 -0.115 RESID 57 (L): HA 4.234 4.234 3.963 0.271 RESID 57 (L): CA 60.622 60.622 58.086 2.536 RESID 58 (E): N 123.079 123.079 117.820 5.259 RESID 58 (E): HA 4.825 4.825 4.249 0.576 RESID 58 (E): CA 59.809 59.809 59.218 0.591 RESID 58 (E): H 9.450 9.450 8.676 0.774 RESID 59 (D): N 117.677 117.677 118.887 -1.210 RESID 59 (D): HA 4.653 4.653 4.541 0.112 RESID 59 (D): CA 56.625 56.625 56.452 0.173 RESID 59 (D): CB 40.891 40.891 40.985 -0.094 RESID 59 (D): H 8.098 8.098 7.501 0.597 RESID 60 (I): N 119.506 119.506 119.647 -0.141 RESID 60 (I): H 8.301 8.301 7.447 0.854 RESID 61 (F): N 115.913 115.913 118.794 -2.881 RESID 61 (F): H 8.611 8.611 8.852 -0.241 RESID 62 (Q): N 116.558 116.558 113.825 2.733 RESID 62 (Q): H 8.871 8.871 8.097 0.774 RESID 63 (W): N 125.624 125.624 119.655 5.969 RESID 63 (W): H 9.578 9.578 7.956 1.622 RESID 64 (Q): N 127.215 127.215 120.234 6.981 RESID 64 (Q): CB 31.573 31.573 27.621 3.952 RESID 64 (Q): H 8.086 8.086 8.434 -0.348 RESID 65 (P): HA 4.773 4.773 4.425 0.348 RESID 65 (P): CA 62.800 62.800 64.619 -1.819 N HA C CA CB H RESID 3 (I): ----- 0.534 ----- 0.043 2.179 ----- RESID 4 (N): -3.885 ----- ----- ----- 2.357 0.776 RESID 6 (L): -2.272 -0.108 ----- 2.445 ----- -0.180 RESID 7 (K): -1.041 0.145 ----- 1.882 0.668 -0.510 RESID 8 (L): -2.268 0.187 ----- 0.865 0.792 -0.032 RESID 9 (I): 4.085 0.075 ----- 0.053 0.231 0.340 RESID 10 (R): -1.200 0.031 ----- 1.039 -0.772 0.715 RESID 11 (E): -2.385 0.207 ----- 1.241 0.981 0.813 RESID 12 (K): 2.499 0.232 ----- 0.947 0.388 0.925 RESID 13 (K): -0.785 0.131 ----- -1.105 -0.735 -0.313 RESID 14 (K): -0.486 0.109 ----- 1.222 -0.486 0.680 RESID 15 (I): -3.012 0.526 ----- -0.139 3.315 -0.602 RESID 16 (S): 2.166 0.006 ----- 0.579 ----- 0.336 RESID 17 (Q): -1.154 -0.022 ----- 2.582 1.619 0.659 RESID 18 (S): -2.621 ----- ----- ----- ----- 0.716 RESID 19 (E): 2.010 0.157 ----- -0.403 1.395 0.219 RESID 20 (L): -1.180 0.133 ----- 0.568 ----- -0.138 RESID 21 (A): -1.862 -0.306 ----- -0.160 -0.475 -0.034 RESID 22 (A): -2.758 0.078 ----- 1.301 -0.336 0.089 RESID 23 (L): -0.644 0.157 ----- 0.734 ----- -0.613 RESID 24 (L): -0.883 0.169 ----- 0.670 ----- -0.654 RESID 25 (E): -3.934 0.022 ----- 0.964 -1.743 0.610 RESID 26 (V): -6.692 0.528 ----- -1.601 ----- 0.738 RESID 27 (S): -2.432 ----- ----- ----- -0.863 0.499 RESID 28 (R): -9.609 -0.215 ----- 1.371 -0.276 -0.519 RESID 29 (Q): 0.167 0.187 ----- 1.320 0.948 0.210 RESID 30 (T): 8.966 0.269 ----- 4.646 -1.272 0.720 RESID 31 (I): -4.409 0.152 ----- -2.016 -1.814 -0.871 RESID 32 (N): -1.191 0.074 ----- 1.756 2.029 -0.422 RESID 33 (G): 16.734 ----- ----- ----- ----- 0.993 RESID 34 (I): 4.111 0.758 ----- 1.630 1.977 -0.193 RESID 35 (E): 0.290 0.333 ----- 1.518 0.716 -0.054 RESID 36 (K): 0.376 0.268 ----- -1.026 -0.476 0.226 RESID 37 (N): -4.175 -0.045 ----- 2.773 -0.709 -0.386 RESID 38 (K): -4.639 0.576 ----- -0.684 1.946 1.342 RESID 39 (Y): 0.004 0.533 ----- -2.260 ----- -0.162 RESID 40 (N): 3.950 ----- ----- ----- 0.708 0.427 RESID 41 (P): ----- -0.445 ----- 0.075 0.424 ----- RESID 42 (S): 7.895 0.272 ----- 0.598 ----- -0.198 RESID 43 (L): -5.284 0.140 ----- 0.144 ----- 0.624 RESID 44 (Q): -2.067 -0.171 ----- 1.650 1.197 0.626 RESID 45 (L): -0.324 -0.375 ----- -2.608 ----- 0.504 RESID 46 (A): -1.130 0.078 ----- 1.582 2.265 0.066 RESID 47 (L): -0.979 0.410 ----- 0.652 ----- -0.322 RESID 48 (K): 2.365 -0.215 ----- 1.328 ----- 0.459 RESID 49 (I): 5.701 -0.744 ----- 4.546 ----- 1.478 RESID 50 (A): -2.142 0.127 ----- 1.898 0.608 -0.478 RESID 51 (Y): -2.233 0.427 ----- 0.683 ----- 0.244 RESID 52 (Y): 2.643 0.137 ----- 3.464 ----- 1.890 RESID 53 (L): -4.384 0.305 ----- 0.891 ----- 1.148 RESID 54 (N): 4.904 -0.069 ----- 1.490 -0.136 -0.266 RESID 55 (T): 0.276 0.442 ----- 1.590 6.172 0.699 RESID 56 (P): ----- 0.177 ----- 0.824 -0.115 ----- RESID 57 (L): ----- 0.271 ----- 2.536 ----- ----- RESID 58 (E): 5.259 0.576 ----- 0.591 ----- 0.774 RESID 59 (D): -1.210 0.112 ----- 0.173 -0.094 0.597 RESID 60 (I): -0.141 ----- ----- ----- ----- 0.854 RESID 61 (F): -2.881 ----- ----- ----- ----- -0.241 RESID 62 (Q): 2.733 ----- ----- ----- ----- 0.774 RESID 63 (W): 5.969 ----- ----- ----- ----- 1.622 RESID 64 (Q): 6.981 ----- ----- ----- 3.952 -0.348 RESID 65 (P): ----- 0.348 ----- -1.819 ----- ----- DATA CS_STAT_INFO N RMS: 4.257 ppm Count: 58 Average Difference: -0.104 +/- 4.292 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 52 Average Difference: -0.148 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.696 ppm Count: 52 Average Difference: -0.828 +/- 1.494 ppm DATA CS_STAT_INFO CB RMS: 1.744 ppm Count: 38 Average Difference: -0.734 +/- 1.604 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 58 Average Difference: -0.305 +/- 0.618 ppm