For BMRB entry 17896: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 121.605 1.418 RESID 2 (I): CB 39.932 39.932 37.993 1.939 RESID 2 (I): H 9.199 9.199 8.420 0.779 RESID 3 (I): HA 4.499 4.499 3.419 1.080 RESID 3 (I): CA 60.783 60.783 64.297 -3.514 RESID 3 (I): CB 39.555 39.555 36.446 3.109 RESID 4 (N): N 124.021 124.021 116.229 7.792 RESID 4 (N): CB 40.713 40.713 37.912 2.801 RESID 4 (N): H 9.123 9.123 8.937 0.186 RESID 6 (L): N 120.649 120.649 122.873 -2.224 RESID 6 (L): HA 3.784 3.784 4.175 -0.391 RESID 6 (L): CA 60.599 60.599 58.058 2.541 RESID 6 (L): H 8.602 8.602 8.663 -0.061 RESID 7 (K): N 118.177 118.177 118.878 -0.701 RESID 7 (K): HA 3.932 3.932 3.988 -0.056 RESID 7 (K): CA 61.306 61.306 59.126 2.180 RESID 7 (K): CB 32.434 32.434 31.224 1.210 RESID 7 (K): H 8.972 8.972 8.680 0.292 RESID 8 (L): N 116.322 116.322 121.293 -4.971 RESID 8 (L): HA 4.190 4.190 4.320 -0.130 RESID 8 (L): CA 58.290 58.290 58.172 0.118 RESID 8 (L): CB 42.759 42.759 41.090 1.669 RESID 8 (L): H 7.743 7.743 7.960 -0.217 RESID 9 (I): N 119.138 119.138 119.522 -0.384 RESID 9 (I): HA 3.914 3.914 3.733 0.181 RESID 9 (I): CA 63.858 63.858 63.810 0.048 RESID 9 (I): CB 37.684 37.684 36.356 1.328 RESID 9 (I): H 8.239 8.239 8.119 0.120 RESID 10 (R): N 120.186 120.186 120.294 -0.108 RESID 10 (R): HA 3.890 3.890 3.969 -0.079 RESID 10 (R): CA 61.668 61.668 59.086 2.582 RESID 10 (R): CB 29.394 29.394 30.139 -0.745 RESID 10 (R): H 9.291 9.291 8.486 0.805 RESID 11 (E): N 115.814 115.814 118.223 -2.409 RESID 11 (E): HA 4.201 4.201 4.041 0.160 RESID 11 (E): CA 60.286 60.286 58.986 1.300 RESID 11 (E): CB 29.814 29.814 28.921 0.893 RESID 11 (E): H 8.732 8.732 8.692 0.040 RESID 12 (K): N 122.969 122.969 118.856 4.113 RESID 12 (K): HA 4.223 4.223 4.080 0.143 RESID 12 (K): CA 60.217 60.217 58.265 1.952 RESID 12 (K): CB 32.898 32.898 32.299 0.599 RESID 12 (K): H 8.275 8.275 7.804 0.471 RESID 13 (K): N 116.324 116.324 114.947 1.377 RESID 13 (K): HA 4.312 4.312 4.374 -0.062 RESID 13 (K): CA 55.931 55.931 55.937 -0.006 RESID 13 (K): CB 31.753 31.753 32.429 -0.676 RESID 13 (K): H 7.800 7.800 7.604 0.196 RESID 14 (K): N 115.342 115.342 113.562 1.780 RESID 14 (K): HA 4.045 4.045 3.938 0.107 RESID 14 (K): CA 58.054 58.054 57.447 0.607 RESID 14 (K): CB 29.048 29.048 29.697 -0.649 RESID 14 (K): H 8.090 8.090 7.851 0.239 RESID 15 (I): N 118.356 118.356 120.489 -2.133 RESID 15 (I): HA 4.634 4.634 3.903 0.731 RESID 15 (I): CA 60.680 60.680 62.218 -1.538 RESID 15 (I): CB 41.559 41.559 38.486 3.074 RESID 15 (I): H 7.593 7.593 7.344 0.249 RESID 16 (S): N 125.139 125.139 123.795 1.344 RESID 16 (S): HA 4.571 4.571 4.702 -0.131 RESID 16 (S): CA 57.781 57.781 57.174 0.607 RESID 16 (S): H 9.500 9.500 9.467 0.033 RESID 17 (Q): N 120.188 120.188 120.886 -0.698 RESID 17 (Q): HA 3.879 3.879 3.915 -0.036 RESID 17 (Q): CA 62.662 62.662 60.427 2.235 RESID 17 (Q): CB 29.744 29.744 28.756 0.988 RESID 17 (Q): H 9.575 9.575 8.830 0.745 RESID 18 (S): N 113.031 113.031 115.327 -2.296 RESID 18 (S): H 9.031 9.031 8.566 0.465 RESID 19 (E): N 124.044 124.044 120.918 3.126 RESID 19 (E): HA 4.182 4.182 4.089 0.093 RESID 19 (E): CA 59.409 59.409 59.200 0.209 RESID 19 (E): CB 30.439 30.439 29.669 0.770 RESID 19 (E): H 8.381 8.381 7.577 0.804 RESID 20 (L): N 120.001 120.001 117.259 2.742 RESID 20 (L): HA 4.099 4.099 4.277 -0.178 RESID 20 (L): CA 58.450 58.450 57.674 0.776 RESID 20 (L): H 8.340 8.340 7.572 0.767 RESID 21 (A): N 119.822 119.822 121.604 -1.782 RESID 21 (A): HA 3.596 3.596 4.016 -0.420 RESID 21 (A): CA 54.808 54.808 54.830 -0.021 RESID 21 (A): CB 17.756 17.756 17.867 -0.111 RESID 21 (A): H 8.632 8.632 8.822 -0.190 RESID 22 (A): N 117.186 117.186 120.262 -3.076 RESID 22 (A): HA 4.282 4.282 4.059 0.223 RESID 22 (A): CA 55.532 55.532 54.388 1.144 RESID 22 (A): CB 18.553 18.553 18.415 0.138 RESID 22 (A): H 7.847 7.847 7.949 -0.102 RESID 23 (L): N 118.505 118.505 118.664 -0.159 RESID 23 (L): HA 4.051 4.051 4.082 -0.031 RESID 23 (L): CA 58.127 58.127 56.433 1.694 RESID 23 (L): H 7.546 7.546 7.681 -0.135 RESID 24 (L): N 114.492 114.492 112.590 1.902 RESID 24 (L): HA 4.286 4.286 4.246 0.040 RESID 24 (L): CA 55.694 55.694 55.472 0.222 RESID 24 (L): H 7.450 7.450 7.337 0.113 RESID 25 (E): N 114.844 114.844 114.147 0.697 RESID 25 (E): HA 4.046 4.046 3.998 0.048 RESID 25 (E): CA 58.233 58.233 57.042 1.191 RESID 25 (E): CB 27.893 27.893 27.587 0.306 RESID 25 (E): H 8.045 8.045 7.851 0.194 RESID 26 (V): N 109.674 109.674 112.282 -2.608 RESID 26 (V): HA 4.770 4.770 4.476 0.294 RESID 26 (V): CA 58.343 58.343 59.447 -1.104 RESID 26 (V): H 8.012 8.012 7.472 0.540 RESID 27 (S): N 114.352 114.352 117.459 -3.107 RESID 27 (S): CB 63.110 63.110 63.924 -0.814 RESID 27 (S): H 8.672 8.672 8.379 0.293 RESID 28 (R): N 115.247 115.247 126.885 -11.638 RESID 28 (R): HA 3.759 3.759 3.951 -0.192 RESID 28 (R): CA 60.758 60.758 59.788 0.971 RESID 28 (R): CB 29.950 29.950 30.245 -0.295 RESID 28 (R): H 8.263 8.263 8.859 -0.596 RESID 29 (Q): N 117.283 117.283 116.463 0.820 RESID 29 (Q): HA 4.199 4.199 4.062 0.137 RESID 29 (Q): CA 60.013 60.013 58.976 1.037 RESID 29 (Q): CB 28.468 28.468 27.384 1.084 RESID 29 (Q): H 8.866 8.866 8.761 0.105 RESID 30 (T): N 119.955 119.955 117.549 2.406 RESID 30 (T): HA 4.454 4.454 4.001 0.453 RESID 30 (T): CA 68.781 68.781 66.749 2.032 RESID 30 (T): CB 67.567 67.567 68.063 -0.496 RESID 30 (T): H 8.168 8.168 8.017 0.151 RESID 31 (I): N 118.777 118.777 122.097 -3.320 RESID 31 (I): HA 3.799 3.799 3.689 0.110 RESID 31 (I): CA 61.929 61.929 63.733 -1.804 RESID 31 (I): CB 35.977 35.977 37.889 -1.911 RESID 31 (I): H 7.159 7.159 7.846 -0.687 RESID 32 (N): N 118.007 118.007 118.883 -0.876 RESID 32 (N): HA 4.371 4.371 4.405 -0.034 RESID 32 (N): CA 58.052 58.052 56.164 1.888 RESID 32 (N): CB 40.081 40.081 38.292 1.789 RESID 32 (N): H 8.692 8.692 8.106 0.586 RESID 33 (G): N 124.878 124.878 108.529 16.349 RESID 33 (G): H 8.688 8.688 8.236 0.452 RESID 34 (I): N 122.256 122.256 122.491 -0.235 RESID 34 (I): HA 4.312 4.312 3.637 0.675 RESID 34 (I): CA 65.454 65.454 63.510 1.944 RESID 34 (I): CB 39.186 39.186 37.779 1.407 RESID 34 (I): H 8.244 8.244 8.418 -0.174 RESID 35 (E): N 120.621 120.621 119.379 1.242 RESID 35 (E): HA 4.314 4.314 4.112 0.202 RESID 35 (E): CA 60.592 60.592 58.663 1.929 RESID 35 (E): CB 29.752 29.752 29.287 0.466 RESID 35 (E): H 8.646 8.646 8.699 -0.053 RESID 36 (K): N 115.927 115.927 119.330 -3.403 RESID 36 (K): HA 4.603 4.603 4.181 0.422 RESID 36 (K): CA 56.284 56.284 56.460 -0.176 RESID 36 (K): CB 32.839 32.839 31.278 1.561 RESID 36 (K): H 8.125 8.125 7.613 0.512 RESID 37 (N): N 114.474 114.474 114.098 0.376 RESID 37 (N): HA 4.734 4.734 4.553 0.181 RESID 37 (N): CA 55.434 55.434 54.745 0.689 RESID 37 (N): CB 37.804 37.804 37.114 0.690 RESID 37 (N): H 8.238 8.238 8.548 -0.310 RESID 38 (K): N 115.022 115.022 119.128 -4.106 RESID 38 (K): HA 4.464 4.464 4.475 -0.011 RESID 38 (K): CA 56.614 56.614 58.363 -1.749 RESID 38 (K): CB 34.086 34.086 34.596 -0.510 RESID 38 (K): H 8.761 8.761 8.481 0.280 RESID 39 (Y): N 117.018 117.018 113.056 3.962 RESID 39 (Y): HA 4.710 4.710 4.626 0.084 RESID 39 (Y): CA 56.377 56.377 56.315 0.062 RESID 39 (Y): H 7.098 7.098 7.269 -0.171 RESID 40 (N): N 123.636 123.636 119.011 4.625 RESID 40 (N): CB 39.376 39.376 38.198 1.178 RESID 40 (N): H 8.904 8.904 8.462 0.442 RESID 41 (P): HA 3.890 3.890 4.514 -0.624 RESID 41 (P): CA 63.470 63.470 63.372 0.098 RESID 41 (P): CB 32.461 32.461 32.202 0.259 RESID 42 (S): N 125.765 125.765 117.298 8.467 RESID 42 (S): HA 4.571 4.571 4.312 0.259 RESID 42 (S): CA 58.198 58.198 58.426 -0.228 RESID 42 (S): H 8.107 8.107 8.322 -0.215 RESID 43 (L): N 120.617 120.617 126.203 -5.586 RESID 43 (L): HA 4.014 4.014 4.055 -0.041 RESID 43 (L): CA 59.245 59.245 58.904 0.341 RESID 43 (L): H 9.322 9.322 8.801 0.521 RESID 44 (Q): N 115.972 115.972 118.192 -2.220 RESID 44 (Q): HA 3.735 3.735 4.081 -0.346 RESID 44 (Q): CA 60.872 60.872 58.684 2.188 RESID 44 (Q): CB 29.150 29.150 28.210 0.940 RESID 44 (Q): H 8.952 8.952 8.387 0.565 RESID 45 (L): N 119.443 119.443 120.939 -1.496 RESID 45 (L): HA 3.660 3.660 4.076 -0.416 RESID 45 (L): CA 54.862 54.862 57.587 -2.725 RESID 45 (L): H 8.129 8.129 7.845 0.284 RESID 46 (A): N 120.485 120.485 121.652 -1.167 RESID 46 (A): HA 4.060 4.060 4.070 -0.010 RESID 46 (A): CA 56.485 56.485 55.094 1.391 RESID 46 (A): CB 20.741 20.741 18.114 2.627 RESID 46 (A): H 8.531 8.531 8.996 -0.465 RESID 47 (L): N 116.554 116.554 119.948 -3.394 RESID 47 (L): HA 4.212 4.212 4.066 0.146 RESID 47 (L): CA 58.401 58.401 58.331 0.070 RESID 47 (L): H 8.761 8.761 8.431 0.330 RESID 48 (K): N 121.029 121.029 119.503 1.526 RESID 48 (K): HA 3.681 3.681 4.102 -0.421 RESID 48 (K): CA 60.727 60.727 59.074 1.653 RESID 48 (K): H 8.068 8.068 7.531 0.537 RESID 49 (I): N 120.454 120.454 118.624 1.830 RESID 49 (I): HA 3.674 3.674 4.064 -0.390 RESID 49 (I): CA 68.102 68.102 64.476 3.626 RESID 49 (I): H 8.822 8.822 7.596 1.226 RESID 50 (A): N 120.394 120.394 123.613 -3.219 RESID 50 (A): HA 4.113 4.113 4.029 0.084 RESID 50 (A): CA 56.296 56.296 55.129 1.167 RESID 50 (A): CB 18.932 18.932 18.086 0.846 RESID 50 (A): H 8.217 8.217 8.856 -0.639 RESID 51 (Y): N 117.083 117.083 118.895 -1.812 RESID 51 (Y): HA 4.371 4.371 4.040 0.331 RESID 51 (Y): CA 62.296 62.296 62.004 0.292 RESID 51 (Y): H 8.187 8.187 8.366 -0.179 RESID 52 (Y): N 118.569 118.569 115.754 2.815 RESID 52 (Y): HA 4.309 4.309 4.262 0.047 RESID 52 (Y): CA 63.752 63.752 60.429 3.323 RESID 52 (Y): H 9.091 9.091 7.584 1.507 RESID 53 (L): N 115.465 115.465 119.123 -3.658 RESID 53 (L): HA 4.582 4.582 4.305 0.277 RESID 53 (L): CA 55.136 55.136 55.074 0.062 RESID 53 (L): H 8.443 8.443 8.188 0.255 RESID 54 (N): N 122.105 122.105 115.556 6.549 RESID 54 (N): HA 4.450 4.450 4.323 0.127 RESID 54 (N): CA 54.655 54.655 54.850 -0.195 RESID 54 (N): CB 38.485 38.485 37.184 1.301 RESID 54 (N): H 8.099 8.099 8.056 0.043 RESID 55 (T): N 114.942 114.942 113.882 1.060 RESID 55 (T): HA 5.014 5.014 4.922 0.092 RESID 55 (T): CA 60.889 60.889 60.792 0.097 RESID 55 (T): CB 75.500 75.500 71.317 4.183 RESID 55 (T): H 8.277 8.277 7.439 0.838 RESID 56 (P): HA 4.579 4.579 4.527 0.052 RESID 56 (P): CA 63.276 63.276 62.772 0.504 RESID 56 (P): CB 32.235 32.235 32.649 -0.414 RESID 57 (L): HA 4.171 4.171 4.013 0.158 RESID 57 (L): CA 60.622 60.622 58.607 2.015 RESID 58 (E): N 123.079 123.079 116.750 6.329 RESID 58 (E): HA 4.762 4.762 4.240 0.522 RESID 58 (E): CA 59.809 59.809 59.412 0.397 RESID 58 (E): H 9.387 9.387 8.736 0.651 RESID 59 (D): N 117.677 117.677 118.007 -0.330 RESID 59 (D): HA 4.590 4.590 4.494 0.096 RESID 59 (D): CA 56.625 56.625 56.439 0.186 RESID 59 (D): CB 40.891 40.891 41.050 -0.159 RESID 59 (D): H 8.035 8.035 8.332 -0.297 RESID 60 (I): N 119.506 119.506 113.273 6.233 RESID 60 (I): H 8.238 8.238 7.332 0.906 RESID 61 (F): N 115.913 115.913 124.156 -8.243 RESID 61 (F): H 8.548 8.548 8.729 -0.181 RESID 62 (Q): N 116.558 116.558 121.950 -5.392 RESID 62 (Q): H 8.808 8.808 7.847 0.961 RESID 63 (W): N 125.624 125.624 124.294 1.330 RESID 63 (W): H 9.515 9.515 8.574 0.941 RESID 64 (Q): N 127.215 127.215 118.678 8.537 RESID 64 (Q): CB 31.573 31.573 28.892 2.680 RESID 64 (Q): H 8.023 8.023 8.446 -0.423 RESID 65 (P): HA 4.710 4.710 4.396 0.314 RESID 65 (P): CA 62.800 62.800 63.189 -0.389 N HA C CA CB H RESID 3 (I): ----- 1.080 ----- -3.514 3.109 ----- RESID 4 (N): 7.792 ----- ----- ----- 2.801 0.186 RESID 6 (L): -2.224 -0.391 ----- 2.541 ----- -0.061 RESID 7 (K): -0.701 -0.056 ----- 2.180 1.210 0.292 RESID 8 (L): -4.971 -0.130 ----- 0.118 1.669 -0.217 RESID 9 (I): -0.384 0.181 ----- 0.048 1.328 0.120 RESID 10 (R): -0.108 -0.079 ----- 2.582 -0.745 0.805 RESID 11 (E): -2.409 0.160 ----- 1.300 0.893 0.040 RESID 12 (K): 4.113 0.143 ----- 1.952 0.599 0.471 RESID 13 (K): 1.377 -0.062 ----- -0.006 -0.676 0.196 RESID 14 (K): 1.780 0.107 ----- 0.607 -0.649 0.239 RESID 15 (I): -2.133 0.731 ----- -1.538 3.074 0.249 RESID 16 (S): 1.344 -0.131 ----- 0.607 ----- 0.033 RESID 17 (Q): -0.698 -0.036 ----- 2.235 0.988 0.745 RESID 18 (S): -2.296 ----- ----- ----- ----- 0.465 RESID 19 (E): 3.126 0.093 ----- 0.209 0.770 0.804 RESID 20 (L): 2.742 -0.178 ----- 0.776 ----- 0.767 RESID 21 (A): -1.782 -0.420 ----- -0.021 -0.111 -0.190 RESID 22 (A): -3.076 0.223 ----- 1.144 0.138 -0.102 RESID 23 (L): -0.159 -0.031 ----- 1.694 ----- -0.135 RESID 24 (L): 1.902 0.040 ----- 0.222 ----- 0.113 RESID 25 (E): 0.697 0.048 ----- 1.191 0.306 0.194 RESID 26 (V): -2.608 0.294 ----- -1.104 ----- 0.540 RESID 27 (S): -3.107 ----- ----- ----- -0.814 0.293 RESID 28 (R): -11.638 -0.192 ----- 0.971 -0.295 -0.596 RESID 29 (Q): 0.820 0.137 ----- 1.037 1.084 0.105 RESID 30 (T): 2.406 0.453 ----- 2.032 -0.496 0.151 RESID 31 (I): -3.320 0.110 ----- -1.804 -1.911 -0.687 RESID 32 (N): -0.876 -0.034 ----- 1.888 1.789 0.586 RESID 33 (G): 16.349 ----- ----- ----- ----- 0.452 RESID 34 (I): -0.235 0.675 ----- 1.944 1.407 -0.174 RESID 35 (E): 1.242 0.202 ----- 1.929 0.466 -0.053 RESID 36 (K): -3.403 0.422 ----- -0.176 1.561 0.512 RESID 37 (N): 0.376 0.181 ----- 0.689 0.690 -0.310 RESID 38 (K): -4.106 -0.011 ----- -1.749 -0.510 0.280 RESID 39 (Y): 3.962 0.084 ----- 0.062 ----- -0.171 RESID 40 (N): 4.625 ----- ----- ----- 1.178 0.442 RESID 41 (P): ----- -0.624 ----- 0.098 0.259 ----- RESID 42 (S): 8.467 0.259 ----- -0.228 ----- -0.215 RESID 43 (L): -5.586 -0.041 ----- 0.341 ----- 0.521 RESID 44 (Q): -2.220 -0.346 ----- 2.188 0.940 0.565 RESID 45 (L): -1.496 -0.416 ----- -2.725 ----- 0.284 RESID 46 (A): -1.167 -0.010 ----- 1.391 2.627 -0.465 RESID 47 (L): -3.394 0.146 ----- 0.070 ----- 0.330 RESID 48 (K): 1.526 -0.421 ----- 1.653 ----- 0.537 RESID 49 (I): 1.830 -0.390 ----- 3.626 ----- 1.226 RESID 50 (A): -3.219 0.084 ----- 1.167 0.846 -0.639 RESID 51 (Y): -1.812 0.331 ----- 0.292 ----- -0.179 RESID 52 (Y): 2.815 0.047 ----- 3.323 ----- 1.507 RESID 53 (L): -3.658 0.277 ----- 0.062 ----- 0.255 RESID 54 (N): 6.549 0.127 ----- -0.195 1.301 0.043 RESID 55 (T): 1.060 0.092 ----- 0.097 4.183 0.838 RESID 56 (P): ----- 0.052 ----- 0.504 -0.414 ----- RESID 57 (L): ----- 0.158 ----- 2.015 ----- ----- RESID 58 (E): 6.329 0.522 ----- 0.397 ----- 0.651 RESID 59 (D): -0.330 0.096 ----- 0.186 -0.159 -0.297 RESID 60 (I): 6.233 ----- ----- ----- ----- 0.906 RESID 61 (F): -8.243 ----- ----- ----- ----- -0.181 RESID 62 (Q): -5.392 ----- ----- ----- ----- 0.961 RESID 63 (W): 1.330 ----- ----- ----- ----- 0.941 RESID 64 (Q): 8.537 ----- ----- ----- 2.680 -0.423 RESID 65 (P): ----- 0.314 ----- -0.389 ----- ----- DATA CS_STAT_INFO N RMS: 4.414 ppm Count: 58 Average Difference: -0.241 +/- 4.446 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 52 Average Difference: -0.074 +/- 0.306 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: -0.652 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 1.555 ppm Count: 38 Average Difference: -0.870 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 58 Average Difference: -0.247 +/- 0.469 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 117.885 5.138 RESID 2 (I): CB 39.932 39.932 37.717 2.215 RESID 2 (I): H 9.199 9.199 7.785 1.414 RESID 3 (I): HA 4.499 4.499 4.223 0.276 RESID 3 (I): CA 60.783 60.783 59.668 1.115 RESID 3 (I): CB 39.555 39.555 38.658 0.897 RESID 4 (N): N 124.021 124.021 126.119 -2.098 RESID 4 (N): CB 40.713 40.713 39.826 0.887 RESID 4 (N): H 9.123 9.123 8.547 0.576 RESID 6 (L): N 120.649 120.649 122.490 -1.841 RESID 6 (L): HA 3.784 3.784 4.061 -0.277 RESID 6 (L): CA 60.599 60.599 58.538 2.061 RESID 6 (L): H 8.602 8.602 8.890 -0.288 RESID 7 (K): N 118.177 118.177 117.475 0.702 RESID 7 (K): HA 3.932 3.932 3.983 -0.051 RESID 7 (K): CA 61.306 61.306 59.306 2.001 RESID 7 (K): CB 32.434 32.434 31.218 1.216 RESID 7 (K): H 8.972 8.972 8.528 0.444 RESID 8 (L): N 116.322 116.322 120.991 -4.669 RESID 8 (L): HA 4.190 4.190 4.471 -0.281 RESID 8 (L): CA 58.290 58.290 57.802 0.488 RESID 8 (L): CB 42.759 42.759 41.182 1.577 RESID 8 (L): H 7.743 7.743 7.677 0.066 RESID 9 (I): N 119.138 119.138 119.922 -0.784 RESID 9 (I): HA 3.914 3.914 3.666 0.248 RESID 9 (I): CA 63.858 63.858 63.907 -0.049 RESID 9 (I): CB 37.684 37.684 36.445 1.239 RESID 9 (I): H 8.239 8.239 8.928 -0.689 RESID 10 (R): N 120.186 120.186 120.583 -0.397 RESID 10 (R): HA 3.890 3.890 3.883 0.007 RESID 10 (R): CA 61.668 61.668 60.105 1.562 RESID 10 (R): CB 29.394 29.394 30.416 -1.022 RESID 10 (R): H 9.291 9.291 8.574 0.717 RESID 11 (E): N 115.814 115.814 117.968 -2.154 RESID 11 (E): HA 4.201 4.201 4.106 0.095 RESID 11 (E): CA 60.286 60.286 58.888 1.398 RESID 11 (E): CB 29.814 29.814 28.982 0.832 RESID 11 (E): H 8.732 8.732 8.121 0.611 RESID 12 (K): N 122.969 122.969 121.010 1.959 RESID 12 (K): HA 4.223 4.223 4.138 0.085 RESID 12 (K): CA 60.217 60.217 58.454 1.763 RESID 12 (K): CB 32.898 32.898 32.249 0.649 RESID 12 (K): H 8.275 8.275 7.542 0.733 RESID 13 (K): N 116.324 116.324 115.937 0.387 RESID 13 (K): HA 4.312 4.312 4.337 -0.025 RESID 13 (K): CA 55.931 55.931 55.671 0.260 RESID 13 (K): CB 31.753 31.753 32.425 -0.672 RESID 13 (K): H 7.800 7.800 7.524 0.276 RESID 14 (K): N 115.342 115.342 115.576 -0.234 RESID 14 (K): HA 4.045 4.045 3.891 0.154 RESID 14 (K): CA 58.054 58.054 56.678 1.376 RESID 14 (K): CB 29.048 29.048 29.091 -0.043 RESID 14 (K): H 8.090 8.090 7.650 0.440 RESID 15 (I): N 118.356 118.356 120.096 -1.740 RESID 15 (I): HA 4.634 4.634 4.363 0.271 RESID 15 (I): CA 60.680 60.680 60.586 0.094 RESID 15 (I): CB 41.559 41.559 41.531 0.028 RESID 15 (I): H 7.593 7.593 8.202 -0.609 RESID 16 (S): N 125.139 125.139 121.503 3.636 RESID 16 (S): HA 4.571 4.571 4.820 -0.249 RESID 16 (S): CA 57.781 57.781 56.808 0.973 RESID 16 (S): H 9.500 9.500 9.646 -0.146 RESID 17 (Q): N 120.188 120.188 121.021 -0.833 RESID 17 (Q): HA 3.879 3.879 4.101 -0.223 RESID 17 (Q): CA 62.662 62.662 59.567 3.095 RESID 17 (Q): CB 29.744 29.744 28.151 1.593 RESID 17 (Q): H 9.575 9.575 8.933 0.642 RESID 18 (S): N 113.031 113.031 114.623 -1.592 RESID 18 (S): H 9.031 9.031 8.456 0.575 RESID 19 (E): N 124.044 124.044 121.900 2.144 RESID 19 (E): HA 4.182 4.182 4.193 -0.011 RESID 19 (E): CA 59.409 59.409 59.571 -0.161 RESID 19 (E): CB 30.439 30.439 29.734 0.705 RESID 19 (E): H 8.381 8.381 7.782 0.599 RESID 20 (L): N 120.001 120.001 117.125 2.876 RESID 20 (L): HA 4.099 4.099 4.336 -0.237 RESID 20 (L): CA 58.450 58.450 57.622 0.828 RESID 20 (L): H 8.340 8.340 7.366 0.974 RESID 21 (A): N 119.822 119.822 120.833 -1.011 RESID 21 (A): HA 3.596 3.596 3.919 -0.323 RESID 21 (A): CA 54.808 54.808 54.635 0.173 RESID 21 (A): CB 17.756 17.756 18.262 -0.506 RESID 21 (A): H 8.632 8.632 8.297 0.335 RESID 22 (A): N 117.186 117.186 120.008 -2.822 RESID 22 (A): HA 4.282 4.282 4.041 0.241 RESID 22 (A): CA 55.532 55.532 54.287 1.245 RESID 22 (A): CB 18.553 18.553 18.380 0.173 RESID 22 (A): H 7.847 7.847 7.676 0.171 RESID 23 (L): N 118.505 118.505 118.207 0.298 RESID 23 (L): HA 4.051 4.051 3.994 0.057 RESID 23 (L): CA 58.127 58.127 56.715 1.413 RESID 23 (L): H 7.546 7.546 7.430 0.116 RESID 24 (L): N 114.492 114.492 112.046 2.446 RESID 24 (L): HA 4.286 4.286 4.288 -0.002 RESID 24 (L): CA 55.694 55.694 54.791 0.903 RESID 24 (L): H 7.450 7.450 7.482 -0.032 RESID 25 (E): N 114.844 114.844 113.808 1.036 RESID 25 (E): HA 4.046 4.046 3.868 0.178 RESID 25 (E): CA 58.233 58.233 57.478 0.755 RESID 25 (E): CB 27.893 27.893 27.543 0.350 RESID 25 (E): H 8.045 8.045 8.123 -0.078 RESID 26 (V): N 109.674 109.674 111.541 -1.867 RESID 26 (V): HA 4.770 4.770 4.443 0.327 RESID 26 (V): CA 58.343 58.343 59.252 -0.909 RESID 26 (V): H 8.012 8.012 7.251 0.761 RESID 27 (S): N 114.352 114.352 117.337 -2.985 RESID 27 (S): CB 63.110 63.110 63.829 -0.719 RESID 27 (S): H 8.672 8.672 8.436 0.236 RESID 28 (R): N 115.247 115.247 127.245 -11.998 RESID 28 (R): HA 3.759 3.759 3.934 -0.175 RESID 28 (R): CA 60.758 60.758 59.978 0.780 RESID 28 (R): CB 29.950 29.950 30.182 -0.232 RESID 28 (R): H 8.263 8.263 8.935 -0.672 RESID 29 (Q): N 117.283 117.283 117.324 -0.041 RESID 29 (Q): HA 4.199 4.199 4.136 0.063 RESID 29 (Q): CA 60.013 60.013 59.544 0.469 RESID 29 (Q): CB 28.468 28.468 27.801 0.667 RESID 29 (Q): H 8.866 8.866 8.891 -0.025 RESID 30 (T): N 119.955 119.955 114.112 5.843 RESID 30 (T): HA 4.454 4.454 4.081 0.373 RESID 30 (T): CA 68.781 68.781 65.531 3.250 RESID 30 (T): CB 67.567 67.567 67.966 -0.399 RESID 30 (T): H 8.168 8.168 8.077 0.091 RESID 31 (I): N 118.777 118.777 122.855 -4.078 RESID 31 (I): HA 3.799 3.799 3.688 0.111 RESID 31 (I): CA 61.929 61.929 64.141 -2.212 RESID 31 (I): CB 35.977 35.977 37.990 -2.013 RESID 31 (I): H 7.159 7.159 8.061 -0.902 RESID 32 (N): N 118.007 118.007 118.562 -0.555 RESID 32 (N): HA 4.371 4.371 4.389 -0.018 RESID 32 (N): CA 58.052 58.052 56.614 1.438 RESID 32 (N): CB 40.081 40.081 38.698 1.383 RESID 32 (N): H 8.692 8.692 8.763 -0.071 RESID 33 (G): N 124.878 124.878 108.392 16.486 RESID 33 (G): H 8.688 8.688 8.171 0.517 RESID 34 (I): N 122.256 122.256 121.423 0.833 RESID 34 (I): HA 4.312 4.312 3.898 0.414 RESID 34 (I): CA 65.454 65.454 63.180 2.274 RESID 34 (I): CB 39.186 39.186 38.004 1.182 RESID 34 (I): H 8.244 8.244 8.546 -0.302 RESID 35 (E): N 120.621 120.621 120.614 0.007 RESID 35 (E): HA 4.314 4.314 4.383 -0.069 RESID 35 (E): CA 60.592 60.592 58.910 1.682 RESID 35 (E): CB 29.752 29.752 29.619 0.133 RESID 35 (E): H 8.646 8.646 8.713 -0.067 RESID 36 (K): N 115.927 115.927 119.268 -3.341 RESID 36 (K): HA 4.603 4.603 4.229 0.374 RESID 36 (K): CA 56.284 56.284 56.361 -0.077 RESID 36 (K): CB 32.839 32.839 31.083 1.756 RESID 36 (K): H 8.125 8.125 7.372 0.753 RESID 37 (N): N 114.474 114.474 115.248 -0.774 RESID 37 (N): HA 4.734 4.734 4.504 0.230 RESID 37 (N): CA 55.434 55.434 54.670 0.764 RESID 37 (N): CB 37.804 37.804 37.740 0.064 RESID 37 (N): H 8.238 8.238 8.462 -0.224 RESID 38 (K): N 115.022 115.022 117.969 -2.947 RESID 38 (K): HA 4.464 4.464 4.222 0.242 RESID 38 (K): CA 56.614 56.614 58.630 -2.015 RESID 38 (K): CB 34.086 34.086 35.042 -0.957 RESID 38 (K): H 8.761 8.761 8.395 0.366 RESID 39 (Y): N 117.018 117.018 116.917 0.101 RESID 39 (Y): HA 4.710 4.710 4.597 0.113 RESID 39 (Y): CA 56.377 56.377 56.920 -0.543 RESID 39 (Y): H 7.098 7.098 7.923 -0.825 RESID 40 (N): N 123.636 123.636 120.395 3.241 RESID 40 (N): CB 39.376 39.376 39.532 -0.156 RESID 40 (N): H 8.904 8.904 8.862 0.042 RESID 41 (P): HA 3.890 3.890 4.415 -0.525 RESID 41 (P): CA 63.470 63.470 63.291 0.180 RESID 41 (P): CB 32.461 32.461 32.239 0.222 RESID 42 (S): N 125.765 125.765 117.868 7.897 RESID 42 (S): HA 4.571 4.571 4.448 0.123 RESID 42 (S): CA 58.198 58.198 57.977 0.221 RESID 42 (S): H 8.107 8.107 8.275 -0.168 RESID 43 (L): N 120.617 120.617 125.309 -4.692 RESID 43 (L): HA 4.014 4.014 3.926 0.088 RESID 43 (L): CA 59.245 59.245 59.130 0.115 RESID 43 (L): H 9.322 9.322 8.811 0.511 RESID 44 (Q): N 115.972 115.972 117.999 -2.027 RESID 44 (Q): HA 3.735 3.735 4.088 -0.353 RESID 44 (Q): CA 60.872 60.872 58.766 2.106 RESID 44 (Q): CB 29.150 29.150 27.937 1.213 RESID 44 (Q): H 8.952 8.952 8.480 0.472 RESID 45 (L): N 119.443 119.443 114.524 4.919 RESID 45 (L): HA 3.660 3.660 4.436 -0.776 RESID 45 (L): CA 54.862 54.862 56.250 -1.388 RESID 45 (L): H 8.129 8.129 7.672 0.457 RESID 46 (A): N 120.485 120.485 123.468 -2.983 RESID 46 (A): HA 4.060 4.060 4.027 0.033 RESID 46 (A): CA 56.485 56.485 55.043 1.442 RESID 46 (A): CB 20.741 20.741 17.798 2.943 RESID 46 (A): H 8.531 8.531 8.830 -0.299 RESID 47 (L): N 116.554 116.554 118.163 -1.609 RESID 47 (L): HA 4.212 4.212 3.891 0.321 RESID 47 (L): CA 58.401 58.401 57.943 0.458 RESID 47 (L): H 8.761 8.761 7.801 0.960 RESID 48 (K): N 121.029 121.029 119.077 1.952 RESID 48 (K): HA 3.681 3.681 4.110 -0.429 RESID 48 (K): CA 60.727 60.727 59.395 1.332 RESID 48 (K): H 8.068 8.068 7.592 0.476 RESID 49 (I): N 120.454 120.454 120.796 -0.342 RESID 49 (I): HA 3.674 3.674 3.861 -0.187 RESID 49 (I): CA 68.102 68.102 64.225 3.877 RESID 49 (I): H 8.822 8.822 7.942 0.880 RESID 50 (A): N 120.394 120.394 122.822 -2.428 RESID 50 (A): HA 4.113 4.113 4.038 0.075 RESID 50 (A): CA 56.296 56.296 55.459 0.837 RESID 50 (A): CB 18.932 18.932 17.762 1.169 RESID 50 (A): H 8.217 8.217 8.849 -0.632 RESID 51 (Y): N 117.083 117.083 120.108 -3.025 RESID 51 (Y): HA 4.371 4.371 4.099 0.272 RESID 51 (Y): CA 62.296 62.296 62.099 0.197 RESID 51 (Y): H 8.187 8.187 7.842 0.345 RESID 52 (Y): N 118.569 118.569 120.000 -1.431 RESID 52 (Y): HA 4.309 4.309 4.150 0.159 RESID 52 (Y): CA 63.752 63.752 61.396 2.356 RESID 52 (Y): H 9.091 9.091 7.923 1.168 RESID 53 (L): N 115.465 115.465 117.907 -2.442 RESID 53 (L): HA 4.582 4.582 4.024 0.558 RESID 53 (L): CA 55.136 55.136 55.761 -0.625 RESID 53 (L): H 8.443 8.443 8.354 0.089 RESID 54 (N): N 122.105 122.105 114.558 7.547 RESID 54 (N): HA 4.450 4.450 4.166 0.284 RESID 54 (N): CA 54.655 54.655 54.716 -0.061 RESID 54 (N): CB 38.485 38.485 36.462 2.023 RESID 54 (N): H 8.099 8.099 7.761 0.338 RESID 55 (T): N 114.942 114.942 114.783 0.159 RESID 55 (T): HA 5.014 5.014 4.558 0.456 RESID 55 (T): CA 60.889 60.889 59.580 1.309 RESID 55 (T): CB 75.500 75.500 71.012 4.488 RESID 55 (T): H 8.277 8.277 8.085 0.192 RESID 56 (P): HA 4.579 4.579 4.541 0.038 RESID 56 (P): CA 63.276 63.276 62.350 0.926 RESID 56 (P): CB 32.235 32.235 32.671 -0.436 RESID 57 (L): HA 4.171 4.171 3.979 0.192 RESID 57 (L): CA 60.622 60.622 58.798 1.824 RESID 58 (E): N 123.079 123.079 116.646 6.433 RESID 58 (E): HA 4.762 4.762 4.295 0.467 RESID 58 (E): CA 59.809 59.809 59.059 0.750 RESID 58 (E): H 9.387 9.387 8.689 0.698 RESID 59 (D): N 117.677 117.677 117.374 0.303 RESID 59 (D): HA 4.590 4.590 4.422 0.168 RESID 59 (D): CA 56.625 56.625 56.484 0.141 RESID 59 (D): CB 40.891 40.891 41.292 -0.401 RESID 59 (D): H 8.035 8.035 8.183 -0.148 RESID 60 (I): N 119.506 119.506 113.001 6.505 RESID 60 (I): H 8.238 8.238 7.242 0.996 RESID 61 (F): N 115.913 115.913 123.896 -7.983 RESID 61 (F): H 8.548 8.548 8.763 -0.215 RESID 62 (Q): N 116.558 116.558 124.125 -7.567 RESID 62 (Q): H 8.808 8.808 7.611 1.197 RESID 63 (W): N 125.624 125.624 120.264 5.360 RESID 63 (W): H 9.515 9.515 7.798 1.717 RESID 64 (Q): N 127.215 127.215 117.458 9.757 RESID 64 (Q): CB 31.573 31.573 25.798 5.775 RESID 64 (Q): H 8.023 8.023 8.948 -0.925 RESID 65 (P): HA 4.710 4.710 4.328 0.382 RESID 65 (P): CA 62.800 62.800 64.256 -1.456 N HA C CA CB H RESID 3 (I): ----- 0.276 ----- 1.115 0.897 ----- RESID 4 (N): -2.098 ----- ----- ----- 0.887 0.576 RESID 6 (L): -1.841 -0.277 ----- 2.061 ----- -0.288 RESID 7 (K): 0.702 -0.051 ----- 2.001 1.216 0.444 RESID 8 (L): -4.669 -0.281 ----- 0.488 1.577 0.066 RESID 9 (I): -0.784 0.248 ----- -0.049 1.239 -0.689 RESID 10 (R): -0.397 0.007 ----- 1.562 -1.022 0.717 RESID 11 (E): -2.154 0.095 ----- 1.398 0.832 0.611 RESID 12 (K): 1.959 0.085 ----- 1.763 0.649 0.733 RESID 13 (K): 0.387 -0.025 ----- 0.260 -0.672 0.276 RESID 14 (K): -0.234 0.154 ----- 1.376 -0.043 0.440 RESID 15 (I): -1.740 0.271 ----- 0.094 0.028 -0.609 RESID 16 (S): 3.636 -0.249 ----- 0.973 ----- -0.146 RESID 17 (Q): -0.833 -0.223 ----- 3.095 1.593 0.642 RESID 18 (S): -1.592 ----- ----- ----- ----- 0.575 RESID 19 (E): 2.144 -0.011 ----- -0.161 0.705 0.599 RESID 20 (L): 2.876 -0.237 ----- 0.828 ----- 0.974 RESID 21 (A): -1.011 -0.323 ----- 0.173 -0.506 0.335 RESID 22 (A): -2.822 0.241 ----- 1.245 0.173 0.171 RESID 23 (L): 0.298 0.057 ----- 1.413 ----- 0.116 RESID 24 (L): 2.446 -0.002 ----- 0.903 ----- -0.032 RESID 25 (E): 1.036 0.178 ----- 0.755 0.350 -0.078 RESID 26 (V): -1.867 0.327 ----- -0.909 ----- 0.761 RESID 27 (S): -2.985 ----- ----- ----- -0.719 0.236 RESID 28 (R): -11.998 -0.175 ----- 0.780 -0.232 -0.672 RESID 29 (Q): -0.041 0.063 ----- 0.469 0.667 -0.025 RESID 30 (T): 5.843 0.373 ----- 3.250 -0.399 0.091 RESID 31 (I): -4.078 0.111 ----- -2.212 -2.013 -0.902 RESID 32 (N): -0.555 -0.018 ----- 1.438 1.383 -0.071 RESID 33 (G): 16.486 ----- ----- ----- ----- 0.517 RESID 34 (I): 0.833 0.414 ----- 2.274 1.182 -0.302 RESID 35 (E): 0.007 -0.069 ----- 1.682 0.133 -0.067 RESID 36 (K): -3.341 0.374 ----- -0.077 1.756 0.753 RESID 37 (N): -0.774 0.230 ----- 0.764 0.064 -0.224 RESID 38 (K): -2.947 0.242 ----- -2.015 -0.957 0.366 RESID 39 (Y): 0.101 0.113 ----- -0.543 ----- -0.825 RESID 40 (N): 3.241 ----- ----- ----- -0.156 0.042 RESID 41 (P): ----- -0.525 ----- 0.180 0.222 ----- RESID 42 (S): 7.897 0.123 ----- 0.221 ----- -0.168 RESID 43 (L): -4.692 0.088 ----- 0.115 ----- 0.511 RESID 44 (Q): -2.027 -0.353 ----- 2.106 1.213 0.472 RESID 45 (L): 4.919 -0.776 ----- -1.388 ----- 0.457 RESID 46 (A): -2.983 0.033 ----- 1.442 2.943 -0.299 RESID 47 (L): -1.609 0.321 ----- 0.458 ----- 0.960 RESID 48 (K): 1.952 -0.429 ----- 1.332 ----- 0.476 RESID 49 (I): -0.342 -0.187 ----- 3.877 ----- 0.880 RESID 50 (A): -2.428 0.075 ----- 0.837 1.169 -0.632 RESID 51 (Y): -3.025 0.272 ----- 0.197 ----- 0.345 RESID 52 (Y): -1.431 0.159 ----- 2.356 ----- 1.168 RESID 53 (L): -2.442 0.558 ----- -0.625 ----- 0.089 RESID 54 (N): 7.547 0.284 ----- -0.061 2.023 0.338 RESID 55 (T): 0.159 0.456 ----- 1.309 4.488 0.192 RESID 56 (P): ----- 0.038 ----- 0.926 -0.436 ----- RESID 57 (L): ----- 0.192 ----- 1.824 ----- ----- RESID 58 (E): 6.433 0.467 ----- 0.750 ----- 0.698 RESID 59 (D): 0.303 0.168 ----- 0.141 -0.401 -0.148 RESID 60 (I): 6.505 ----- ----- ----- ----- 0.996 RESID 61 (F): -7.983 ----- ----- ----- ----- -0.215 RESID 62 (Q): -7.567 ----- ----- ----- ----- 1.197 RESID 63 (W): 5.360 ----- ----- ----- ----- 1.717 RESID 64 (Q): 9.757 ----- ----- ----- 5.775 -0.925 RESID 65 (P): ----- 0.382 ----- -1.456 ----- ----- DATA CS_STAT_INFO N RMS: 4.476 ppm Count: 58 Average Difference: -0.219 +/- 4.510 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 52 Average Difference: -0.063 +/- 0.273 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: 1.444 ppm Count: 52 Average Difference: -0.783 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.623 ppm Count: 38 Average Difference: -0.732 +/- 1.468 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 58 Average Difference: -0.252 +/- 0.577 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 119.125 3.898 RESID 2 (I): CB 39.932 39.932 38.974 0.958 RESID 2 (I): H 9.199 9.199 8.060 1.139 RESID 3 (I): HA 4.499 4.499 3.968 0.531 RESID 3 (I): CA 60.783 60.783 61.331 -0.548 RESID 3 (I): CB 39.555 39.555 38.196 1.359 RESID 4 (N): N 124.021 124.021 121.662 2.359 RESID 4 (N): CB 40.713 40.713 41.045 -0.332 RESID 4 (N): H 9.123 9.123 7.933 1.190 RESID 6 (L): N 120.649 120.649 123.963 -3.314 RESID 6 (L): HA 3.784 3.784 4.221 -0.437 RESID 6 (L): CA 60.599 60.599 57.835 2.764 RESID 6 (L): H 8.602 8.602 9.810 -1.208 RESID 7 (K): N 118.177 118.177 118.071 0.106 RESID 7 (K): HA 3.932 3.932 4.052 -0.120 RESID 7 (K): CA 61.306 61.306 59.008 2.298 RESID 7 (K): CB 32.434 32.434 31.097 1.337 RESID 7 (K): H 8.972 8.972 8.662 0.310 RESID 8 (L): N 116.322 116.322 120.932 -4.610 RESID 8 (L): HA 4.190 4.190 4.411 -0.221 RESID 8 (L): CA 58.290 58.290 57.782 0.508 RESID 8 (L): CB 42.759 42.759 41.091 1.668 RESID 8 (L): H 7.743 7.743 8.111 -0.368 RESID 9 (I): N 119.138 119.138 119.098 0.040 RESID 9 (I): HA 3.914 3.914 3.678 0.236 RESID 9 (I): CA 63.858 63.858 63.648 0.210 RESID 9 (I): CB 37.684 37.684 36.428 1.256 RESID 9 (I): H 8.239 8.239 8.493 -0.254 RESID 10 (R): N 120.186 120.186 120.917 -0.731 RESID 10 (R): HA 3.890 3.890 3.918 -0.028 RESID 10 (R): CA 61.668 61.668 59.869 1.799 RESID 10 (R): CB 29.394 29.394 30.561 -1.167 RESID 10 (R): H 9.291 9.291 8.658 0.633 RESID 11 (E): N 115.814 115.814 117.481 -1.667 RESID 11 (E): HA 4.201 4.201 4.058 0.143 RESID 11 (E): CA 60.286 60.286 58.951 1.335 RESID 11 (E): CB 29.814 29.814 29.024 0.790 RESID 11 (E): H 8.732 8.732 8.266 0.466 RESID 12 (K): N 122.969 122.969 119.071 3.898 RESID 12 (K): HA 4.223 4.223 4.081 0.142 RESID 12 (K): CA 60.217 60.217 58.674 1.543 RESID 12 (K): CB 32.898 32.898 32.265 0.633 RESID 12 (K): H 8.275 8.275 7.760 0.515 RESID 13 (K): N 116.324 116.324 114.517 1.807 RESID 13 (K): HA 4.312 4.312 4.311 0.001 RESID 13 (K): CA 55.931 55.931 56.167 -0.236 RESID 13 (K): CB 31.753 31.753 31.882 -0.129 RESID 13 (K): H 7.800 7.800 7.571 0.229 RESID 14 (K): N 115.342 115.342 114.481 0.861 RESID 14 (K): HA 4.045 4.045 3.972 0.073 RESID 14 (K): CA 58.054 58.054 56.730 1.324 RESID 14 (K): CB 29.048 29.048 29.490 -0.442 RESID 14 (K): H 8.090 8.090 7.771 0.319 RESID 15 (I): N 118.356 118.356 121.049 -2.693 RESID 15 (I): HA 4.634 4.634 4.028 0.606 RESID 15 (I): CA 60.680 60.680 61.712 -1.032 RESID 15 (I): CB 41.559 41.559 38.775 2.784 RESID 15 (I): H 7.593 7.593 7.338 0.255 RESID 16 (S): N 125.139 125.139 122.763 2.376 RESID 16 (S): HA 4.571 4.571 4.673 -0.102 RESID 16 (S): CA 57.781 57.781 57.695 0.086 RESID 16 (S): H 9.500 9.500 9.452 0.048 RESID 17 (Q): N 120.188 120.188 122.594 -2.406 RESID 17 (Q): HA 3.879 3.879 3.954 -0.075 RESID 17 (Q): CA 62.662 62.662 60.134 2.528 RESID 17 (Q): CB 29.744 29.744 28.008 1.736 RESID 17 (Q): H 9.575 9.575 9.076 0.499 RESID 18 (S): N 113.031 113.031 113.867 -0.836 RESID 18 (S): H 9.031 9.031 8.495 0.536 RESID 19 (E): N 124.044 124.044 121.375 2.669 RESID 19 (E): HA 4.182 4.182 4.198 -0.016 RESID 19 (E): CA 59.409 59.409 59.466 -0.057 RESID 19 (E): CB 30.439 30.439 29.889 0.550 RESID 19 (E): H 8.381 8.381 7.824 0.557 RESID 20 (L): N 120.001 120.001 118.767 1.234 RESID 20 (L): HA 4.099 4.099 3.196 0.903 RESID 20 (L): CA 58.450 58.450 57.270 1.180 RESID 20 (L): H 8.340 8.340 7.762 0.578 RESID 21 (A): N 119.822 119.822 122.349 -2.527 RESID 21 (A): HA 3.596 3.596 3.872 -0.276 RESID 21 (A): CA 54.808 54.808 55.026 -0.218 RESID 21 (A): CB 17.756 17.756 17.836 -0.080 RESID 21 (A): H 8.632 8.632 8.635 -0.003 RESID 22 (A): N 117.186 117.186 119.284 -2.098 RESID 22 (A): HA 4.282 4.282 4.000 0.282 RESID 22 (A): CA 55.532 55.532 54.246 1.286 RESID 22 (A): CB 18.553 18.553 18.305 0.248 RESID 22 (A): H 7.847 7.847 7.885 -0.038 RESID 23 (L): N 118.505 118.505 118.200 0.305 RESID 23 (L): HA 4.051 4.051 4.032 0.019 RESID 23 (L): CA 58.127 58.127 57.013 1.115 RESID 23 (L): H 7.546 7.546 7.684 -0.138 RESID 24 (L): N 114.492 114.492 110.171 4.321 RESID 24 (L): HA 4.286 4.286 4.199 0.087 RESID 24 (L): CA 55.694 55.694 55.648 0.046 RESID 24 (L): H 7.450 7.450 7.449 0.001 RESID 25 (E): N 114.844 114.844 114.323 0.521 RESID 25 (E): HA 4.046 4.046 4.001 0.045 RESID 25 (E): CA 58.233 58.233 56.949 1.284 RESID 25 (E): CB 27.893 27.893 27.900 -0.007 RESID 25 (E): H 8.045 8.045 8.147 -0.102 RESID 26 (V): N 109.674 109.674 113.140 -3.466 RESID 26 (V): HA 4.770 4.770 4.479 0.291 RESID 26 (V): CA 58.343 58.343 59.625 -1.282 RESID 26 (V): H 8.012 8.012 7.611 0.401 RESID 27 (S): N 114.352 114.352 116.638 -2.286 RESID 27 (S): CB 63.110 63.110 63.786 -0.676 RESID 27 (S): H 8.672 8.672 8.322 0.350 RESID 28 (R): N 115.247 115.247 127.031 -11.784 RESID 28 (R): HA 3.759 3.759 3.924 -0.165 RESID 28 (R): CA 60.758 60.758 59.828 0.930 RESID 28 (R): CB 29.950 29.950 30.234 -0.284 RESID 28 (R): H 8.263 8.263 8.934 -0.671 RESID 29 (Q): N 117.283 117.283 117.716 -0.433 RESID 29 (Q): HA 4.199 4.199 4.121 0.078 RESID 29 (Q): CA 60.013 60.013 59.553 0.460 RESID 29 (Q): CB 28.468 28.468 27.916 0.552 RESID 29 (Q): H 8.866 8.866 8.936 -0.070 RESID 30 (T): N 119.955 119.955 113.344 6.611 RESID 30 (T): HA 4.454 4.454 4.052 0.402 RESID 30 (T): CA 68.781 68.781 65.190 3.591 RESID 30 (T): CB 67.567 67.567 68.419 -0.852 RESID 30 (T): H 8.168 8.168 7.998 0.170 RESID 31 (I): N 118.777 118.777 122.691 -3.914 RESID 31 (I): HA 3.799 3.799 3.748 0.051 RESID 31 (I): CA 61.929 61.929 63.292 -1.363 RESID 31 (I): CB 35.977 35.977 37.807 -1.830 RESID 31 (I): H 7.159 7.159 7.952 -0.793 RESID 32 (N): N 118.007 118.007 118.722 -0.715 RESID 32 (N): HA 4.371 4.371 4.482 -0.111 RESID 32 (N): CA 58.052 58.052 56.313 1.739 RESID 32 (N): CB 40.081 40.081 37.917 2.164 RESID 32 (N): H 8.692 8.692 8.775 -0.083 RESID 33 (G): N 124.878 124.878 109.090 15.788 RESID 33 (G): H 8.688 8.688 8.234 0.454 RESID 34 (I): N 122.256 122.256 121.365 0.891 RESID 34 (I): HA 4.312 4.312 3.895 0.417 RESID 34 (I): CA 65.454 65.454 63.562 1.892 RESID 34 (I): CB 39.186 39.186 37.983 1.203 RESID 34 (I): H 8.244 8.244 8.653 -0.409 RESID 35 (E): N 120.621 120.621 120.569 0.052 RESID 35 (E): HA 4.314 4.314 4.512 -0.198 RESID 35 (E): CA 60.592 60.592 59.016 1.576 RESID 35 (E): CB 29.752 29.752 29.469 0.283 RESID 35 (E): H 8.646 8.646 8.880 -0.234 RESID 36 (K): N 115.927 115.927 119.110 -3.183 RESID 36 (K): HA 4.603 4.603 4.236 0.367 RESID 36 (K): CA 56.284 56.284 56.410 -0.126 RESID 36 (K): CB 32.839 32.839 31.367 1.472 RESID 36 (K): H 8.125 8.125 7.602 0.523 RESID 37 (N): N 114.474 114.474 115.630 -1.156 RESID 37 (N): HA 4.734 4.734 4.539 0.195 RESID 37 (N): CA 55.434 55.434 54.595 0.839 RESID 37 (N): CB 37.804 37.804 37.855 -0.051 RESID 37 (N): H 8.238 8.238 8.551 -0.313 RESID 38 (K): N 115.022 115.022 117.626 -2.604 RESID 38 (K): HA 4.464 4.464 4.223 0.241 RESID 38 (K): CA 56.614 56.614 58.444 -1.830 RESID 38 (K): CB 34.086 34.086 35.273 -1.187 RESID 38 (K): H 8.761 8.761 8.426 0.335 RESID 39 (Y): N 117.018 117.018 116.924 0.094 RESID 39 (Y): HA 4.710 4.710 4.721 -0.011 RESID 39 (Y): CA 56.377 56.377 56.568 -0.191 RESID 39 (Y): H 7.098 7.098 8.065 -0.967 RESID 40 (N): N 123.636 123.636 118.042 5.594 RESID 40 (N): CB 39.376 39.376 40.749 -1.373 RESID 40 (N): H 8.904 8.904 8.636 0.268 RESID 41 (P): HA 3.890 3.890 4.331 -0.441 RESID 41 (P): CA 63.470 63.470 63.022 0.448 RESID 41 (P): CB 32.461 32.461 32.323 0.138 RESID 42 (S): N 125.765 125.765 117.574 8.191 RESID 42 (S): HA 4.571 4.571 4.171 0.400 RESID 42 (S): CA 58.198 58.198 58.177 0.021 RESID 42 (S): H 8.107 8.107 8.126 -0.019 RESID 43 (L): N 120.617 120.617 124.963 -4.346 RESID 43 (L): HA 4.014 4.014 3.909 0.105 RESID 43 (L): CA 59.245 59.245 58.440 0.805 RESID 43 (L): H 9.322 9.322 8.684 0.638 RESID 44 (Q): N 115.972 115.972 117.989 -2.017 RESID 44 (Q): HA 3.735 3.735 4.085 -0.350 RESID 44 (Q): CA 60.872 60.872 58.864 2.008 RESID 44 (Q): CB 29.150 29.150 28.298 0.852 RESID 44 (Q): H 8.952 8.952 8.487 0.465 RESID 45 (L): N 119.443 119.443 114.876 4.567 RESID 45 (L): HA 3.660 3.660 4.453 -0.793 RESID 45 (L): CA 54.862 54.862 56.571 -1.709 RESID 45 (L): H 8.129 8.129 7.308 0.821 RESID 46 (A): N 120.485 120.485 123.412 -2.927 RESID 46 (A): HA 4.060 4.060 4.042 0.018 RESID 46 (A): CA 56.485 56.485 55.051 1.434 RESID 46 (A): CB 20.741 20.741 18.033 2.708 RESID 46 (A): H 8.531 8.531 8.883 -0.352 RESID 47 (L): N 116.554 116.554 119.376 -2.822 RESID 47 (L): HA 4.212 4.212 4.071 0.141 RESID 47 (L): CA 58.401 58.401 58.323 0.078 RESID 47 (L): H 8.761 8.761 7.934 0.827 RESID 48 (K): N 121.029 121.029 119.177 1.852 RESID 48 (K): HA 3.681 3.681 4.019 -0.338 RESID 48 (K): CA 60.727 60.727 59.944 0.783 RESID 48 (K): H 8.068 8.068 7.631 0.437 RESID 49 (I): N 120.454 120.454 120.137 0.317 RESID 49 (I): HA 3.674 3.674 3.893 -0.219 RESID 49 (I): CA 68.102 68.102 64.105 3.997 RESID 49 (I): H 8.822 8.822 7.584 1.238 RESID 50 (A): N 120.394 120.394 123.781 -3.387 RESID 50 (A): HA 4.113 4.113 4.010 0.103 RESID 50 (A): CA 56.296 56.296 55.631 0.665 RESID 50 (A): CB 18.932 18.932 17.931 1.001 RESID 50 (A): H 8.217 8.217 8.971 -0.754 RESID 51 (Y): N 117.083 117.083 120.308 -3.225 RESID 51 (Y): HA 4.371 4.371 4.119 0.252 RESID 51 (Y): CA 62.296 62.296 62.143 0.153 RESID 51 (Y): H 8.187 8.187 8.458 -0.271 RESID 52 (Y): N 118.569 118.569 120.489 -1.920 RESID 52 (Y): HA 4.309 4.309 4.082 0.227 RESID 52 (Y): CA 63.752 63.752 61.140 2.612 RESID 52 (Y): H 9.091 9.091 7.944 1.147 RESID 53 (L): N 115.465 115.465 118.844 -3.379 RESID 53 (L): HA 4.582 4.582 4.317 0.265 RESID 53 (L): CA 55.136 55.136 54.953 0.183 RESID 53 (L): H 8.443 8.443 8.696 -0.253 RESID 54 (N): N 122.105 122.105 115.082 7.023 RESID 54 (N): HA 4.450 4.450 4.214 0.236 RESID 54 (N): CA 54.655 54.655 54.842 -0.187 RESID 54 (N): CB 38.485 38.485 36.839 1.647 RESID 54 (N): H 8.099 8.099 7.719 0.380 RESID 55 (T): N 114.942 114.942 115.428 -0.486 RESID 55 (T): HA 5.014 5.014 4.651 0.363 RESID 55 (T): CA 60.889 60.889 60.077 0.812 RESID 55 (T): CB 75.500 75.500 71.319 4.181 RESID 55 (T): H 8.277 8.277 8.239 0.038 RESID 56 (P): HA 4.579 4.579 4.642 -0.063 RESID 56 (P): CA 63.276 63.276 62.146 1.130 RESID 56 (P): CB 32.235 32.235 32.602 -0.367 RESID 57 (L): HA 4.171 4.171 4.094 0.077 RESID 57 (L): CA 60.622 60.622 58.506 2.116 RESID 58 (E): N 123.079 123.079 117.196 5.883 RESID 58 (E): HA 4.762 4.762 4.206 0.556 RESID 58 (E): CA 59.809 59.809 58.287 1.522 RESID 58 (E): H 9.387 9.387 8.391 0.996 RESID 59 (D): N 117.677 117.677 116.685 0.992 RESID 59 (D): HA 4.590 4.590 4.372 0.218 RESID 59 (D): CA 56.625 56.625 56.812 -0.187 RESID 59 (D): CB 40.891 40.891 40.955 -0.064 RESID 59 (D): H 8.035 8.035 8.218 -0.183 RESID 60 (I): N 119.506 119.506 113.984 5.522 RESID 60 (I): H 8.238 8.238 7.247 0.991 RESID 61 (F): N 115.913 115.913 120.432 -4.519 RESID 61 (F): H 8.548 8.548 8.490 0.058 RESID 62 (Q): N 116.558 116.558 121.323 -4.765 RESID 62 (Q): H 8.808 8.808 8.685 0.123 RESID 63 (W): N 125.624 125.624 122.464 3.160 RESID 63 (W): H 9.515 9.515 8.502 1.013 RESID 64 (Q): N 127.215 127.215 120.695 6.520 RESID 64 (Q): CB 31.573 31.573 29.988 1.585 RESID 64 (Q): H 8.023 8.023 8.567 -0.544 RESID 65 (P): HA 4.710 4.710 4.412 0.298 RESID 65 (P): CA 62.800 62.800 63.242 -0.442 N HA C CA CB H RESID 3 (I): ----- 0.531 ----- -0.548 1.359 ----- RESID 4 (N): 2.359 ----- ----- ----- -0.332 1.190 RESID 6 (L): -3.314 -0.437 ----- 2.764 ----- -1.208 RESID 7 (K): 0.106 -0.120 ----- 2.298 1.337 0.310 RESID 8 (L): -4.610 -0.221 ----- 0.508 1.668 -0.368 RESID 9 (I): 0.040 0.236 ----- 0.210 1.256 -0.254 RESID 10 (R): -0.731 -0.028 ----- 1.799 -1.167 0.633 RESID 11 (E): -1.667 0.143 ----- 1.335 0.790 0.466 RESID 12 (K): 3.898 0.142 ----- 1.543 0.633 0.515 RESID 13 (K): 1.807 0.001 ----- -0.236 -0.129 0.229 RESID 14 (K): 0.861 0.073 ----- 1.324 -0.442 0.319 RESID 15 (I): -2.693 0.606 ----- -1.032 2.784 0.255 RESID 16 (S): 2.376 -0.102 ----- 0.086 ----- 0.048 RESID 17 (Q): -2.406 -0.075 ----- 2.528 1.736 0.499 RESID 18 (S): -0.836 ----- ----- ----- ----- 0.536 RESID 19 (E): 2.669 -0.016 ----- -0.057 0.550 0.557 RESID 20 (L): 1.234 0.903 ----- 1.180 ----- 0.578 RESID 21 (A): -2.527 -0.276 ----- -0.218 -0.080 -0.003 RESID 22 (A): -2.098 0.282 ----- 1.286 0.248 -0.038 RESID 23 (L): 0.305 0.019 ----- 1.115 ----- -0.138 RESID 24 (L): 4.321 0.087 ----- 0.046 ----- 0.001 RESID 25 (E): 0.521 0.045 ----- 1.284 -0.007 -0.102 RESID 26 (V): -3.466 0.291 ----- -1.282 ----- 0.401 RESID 27 (S): -2.286 ----- ----- ----- -0.676 0.350 RESID 28 (R): -11.784 -0.165 ----- 0.930 -0.284 -0.671 RESID 29 (Q): -0.433 0.078 ----- 0.460 0.552 -0.070 RESID 30 (T): 6.611 0.402 ----- 3.591 -0.852 0.170 RESID 31 (I): -3.914 0.051 ----- -1.363 -1.830 -0.793 RESID 32 (N): -0.715 -0.111 ----- 1.739 2.164 -0.083 RESID 33 (G): 15.788 ----- ----- ----- ----- 0.454 RESID 34 (I): 0.891 0.417 ----- 1.892 1.203 -0.409 RESID 35 (E): 0.052 -0.198 ----- 1.576 0.283 -0.234 RESID 36 (K): -3.183 0.367 ----- -0.126 1.472 0.523 RESID 37 (N): -1.156 0.195 ----- 0.839 -0.051 -0.313 RESID 38 (K): -2.604 0.241 ----- -1.830 -1.187 0.335 RESID 39 (Y): 0.094 -0.011 ----- -0.191 ----- -0.967 RESID 40 (N): 5.594 ----- ----- ----- -1.373 0.268 RESID 41 (P): ----- -0.441 ----- 0.448 0.138 ----- RESID 42 (S): 8.191 0.400 ----- 0.021 ----- -0.019 RESID 43 (L): -4.346 0.105 ----- 0.805 ----- 0.638 RESID 44 (Q): -2.017 -0.350 ----- 2.008 0.852 0.465 RESID 45 (L): 4.567 -0.793 ----- -1.709 ----- 0.821 RESID 46 (A): -2.927 0.018 ----- 1.434 2.708 -0.352 RESID 47 (L): -2.822 0.141 ----- 0.078 ----- 0.827 RESID 48 (K): 1.852 -0.338 ----- 0.783 ----- 0.437 RESID 49 (I): 0.317 -0.219 ----- 3.997 ----- 1.238 RESID 50 (A): -3.387 0.103 ----- 0.665 1.001 -0.754 RESID 51 (Y): -3.225 0.252 ----- 0.153 ----- -0.271 RESID 52 (Y): -1.920 0.227 ----- 2.612 ----- 1.147 RESID 53 (L): -3.379 0.265 ----- 0.183 ----- -0.253 RESID 54 (N): 7.023 0.236 ----- -0.187 1.647 0.380 RESID 55 (T): -0.486 0.363 ----- 0.812 4.181 0.038 RESID 56 (P): ----- -0.063 ----- 1.130 -0.367 ----- RESID 57 (L): ----- 0.077 ----- 2.116 ----- ----- RESID 58 (E): 5.883 0.556 ----- 1.522 ----- 0.996 RESID 59 (D): 0.992 0.218 ----- -0.187 -0.064 -0.183 RESID 60 (I): 5.522 ----- ----- ----- ----- 0.991 RESID 61 (F): -4.519 ----- ----- ----- ----- 0.058 RESID 62 (Q): -4.765 ----- ----- ----- ----- 0.123 RESID 63 (W): 3.160 ----- ----- ----- ----- 1.013 RESID 64 (Q): 6.520 ----- ----- ----- 1.585 -0.544 RESID 65 (P): ----- 0.298 ----- -0.442 ----- ----- DATA CS_STAT_INFO N RMS: 4.210 ppm Count: 58 Average Difference: -0.228 +/- 4.241 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 52 Average Difference: -0.085 +/- 0.297 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: 1.452 ppm Count: 52 Average Difference: -0.763 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 38 Average Difference: -0.586 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 58 Average Difference: -0.188 +/- 0.552 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 122.397 0.626 RESID 2 (I): CB 39.932 39.932 38.440 1.492 RESID 2 (I): H 9.199 9.199 8.749 0.450 RESID 3 (I): HA 4.499 4.499 4.299 0.200 RESID 3 (I): CA 60.783 60.783 60.315 0.468 RESID 3 (I): CB 39.555 39.555 41.065 -1.510 RESID 4 (N): N 124.021 124.021 119.923 4.098 RESID 4 (N): CB 40.713 40.713 38.907 1.806 RESID 4 (N): H 9.123 9.123 8.695 0.428 RESID 6 (L): N 120.649 120.649 123.058 -2.409 RESID 6 (L): HA 3.784 3.784 4.141 -0.357 RESID 6 (L): CA 60.599 60.599 58.313 2.286 RESID 6 (L): H 8.602 8.602 8.913 -0.311 RESID 7 (K): N 118.177 118.177 117.561 0.616 RESID 7 (K): HA 3.932 3.932 3.969 -0.037 RESID 7 (K): CA 61.306 61.306 59.166 2.140 RESID 7 (K): CB 32.434 32.434 31.033 1.401 RESID 7 (K): H 8.972 8.972 8.522 0.450 RESID 8 (L): N 116.322 116.322 120.545 -4.223 RESID 8 (L): HA 4.190 4.190 4.138 0.052 RESID 8 (L): CA 58.290 58.290 57.657 0.633 RESID 8 (L): CB 42.759 42.759 40.739 2.020 RESID 8 (L): H 7.743 7.743 7.849 -0.106 RESID 9 (I): N 119.138 119.138 119.947 -0.809 RESID 9 (I): HA 3.914 3.914 3.815 0.099 RESID 9 (I): CA 63.858 63.858 63.525 0.333 RESID 9 (I): CB 37.684 37.684 36.453 1.232 RESID 9 (I): H 8.239 8.239 7.678 0.561 RESID 10 (R): N 120.186 120.186 121.096 -0.910 RESID 10 (R): HA 3.890 3.890 3.880 0.010 RESID 10 (R): CA 61.668 61.668 59.797 1.871 RESID 10 (R): CB 29.394 29.394 30.466 -1.073 RESID 10 (R): H 9.291 9.291 8.374 0.917 RESID 11 (E): N 115.814 115.814 117.238 -1.424 RESID 11 (E): HA 4.201 4.201 4.068 0.133 RESID 11 (E): CA 60.286 60.286 59.046 1.240 RESID 11 (E): CB 29.814 29.814 28.911 0.903 RESID 11 (E): H 8.732 8.732 8.659 0.073 RESID 12 (K): N 122.969 122.969 120.065 2.904 RESID 12 (K): HA 4.223 4.223 4.108 0.115 RESID 12 (K): CA 60.217 60.217 58.659 1.558 RESID 12 (K): CB 32.898 32.898 31.892 1.006 RESID 12 (K): H 8.275 8.275 7.643 0.632 RESID 13 (K): N 116.324 116.324 115.667 0.657 RESID 13 (K): HA 4.312 4.312 4.359 -0.047 RESID 13 (K): CA 55.931 55.931 56.125 -0.194 RESID 13 (K): CB 31.753 31.753 32.110 -0.357 RESID 13 (K): H 7.800 7.800 7.553 0.247 RESID 14 (K): N 115.342 115.342 113.454 1.888 RESID 14 (K): HA 4.045 4.045 3.885 0.160 RESID 14 (K): CA 58.054 58.054 57.112 0.942 RESID 14 (K): CB 29.048 29.048 29.415 -0.367 RESID 14 (K): H 8.090 8.090 7.558 0.532 RESID 15 (I): N 118.356 118.356 120.835 -2.479 RESID 15 (I): HA 4.634 4.634 3.990 0.644 RESID 15 (I): CA 60.680 60.680 61.984 -1.304 RESID 15 (I): CB 41.559 41.559 38.828 2.731 RESID 15 (I): H 7.593 7.593 7.480 0.113 RESID 16 (S): N 125.139 125.139 124.036 1.103 RESID 16 (S): HA 4.571 4.571 4.551 0.020 RESID 16 (S): CA 57.781 57.781 57.982 -0.201 RESID 16 (S): H 9.500 9.500 9.427 0.073 RESID 17 (Q): N 120.188 120.188 120.895 -0.707 RESID 17 (Q): HA 3.879 3.879 4.003 -0.124 RESID 17 (Q): CA 62.662 62.662 59.422 3.240 RESID 17 (Q): CB 29.744 29.744 27.774 1.970 RESID 17 (Q): H 9.575 9.575 8.944 0.631 RESID 18 (S): N 113.031 113.031 116.003 -2.972 RESID 18 (S): H 9.031 9.031 8.349 0.682 RESID 19 (E): N 124.044 124.044 120.856 3.188 RESID 19 (E): HA 4.182 4.182 4.051 0.131 RESID 19 (E): CA 59.409 59.409 59.594 -0.185 RESID 19 (E): CB 30.439 30.439 29.400 1.039 RESID 19 (E): H 8.381 8.381 8.441 -0.060 RESID 20 (L): N 120.001 120.001 117.372 2.629 RESID 20 (L): HA 4.099 4.099 4.199 -0.100 RESID 20 (L): CA 58.450 58.450 57.829 0.621 RESID 20 (L): H 8.340 8.340 7.313 1.027 RESID 21 (A): N 119.822 119.822 120.901 -1.079 RESID 21 (A): HA 3.596 3.596 3.950 -0.354 RESID 21 (A): CA 54.808 54.808 54.544 0.264 RESID 21 (A): CB 17.756 17.756 18.338 -0.582 RESID 21 (A): H 8.632 8.632 8.494 0.138 RESID 22 (A): N 117.186 117.186 121.237 -4.051 RESID 22 (A): HA 4.282 4.282 4.074 0.207 RESID 22 (A): CA 55.532 55.532 54.584 0.948 RESID 22 (A): CB 18.553 18.553 18.497 0.056 RESID 22 (A): H 7.847 7.847 7.432 0.415 RESID 23 (L): N 118.505 118.505 117.489 1.016 RESID 23 (L): HA 4.051 4.051 4.029 0.022 RESID 23 (L): CA 58.127 58.127 56.537 1.590 RESID 23 (L): H 7.546 7.546 7.490 0.056 RESID 24 (L): N 114.492 114.492 112.625 1.867 RESID 24 (L): HA 4.286 4.286 4.360 -0.074 RESID 24 (L): CA 55.694 55.694 54.974 0.720 RESID 24 (L): H 7.450 7.450 7.602 -0.152 RESID 25 (E): N 114.844 114.844 114.180 0.664 RESID 25 (E): HA 4.046 4.046 3.898 0.148 RESID 25 (E): CA 58.233 58.233 57.421 0.812 RESID 25 (E): CB 27.893 27.893 27.514 0.379 RESID 25 (E): H 8.045 8.045 8.193 -0.148 RESID 26 (V): N 109.674 109.674 111.659 -1.985 RESID 26 (V): HA 4.770 4.770 4.443 0.327 RESID 26 (V): CA 58.343 58.343 59.445 -1.102 RESID 26 (V): H 8.012 8.012 7.330 0.682 RESID 27 (S): N 114.352 114.352 117.528 -3.176 RESID 27 (S): CB 63.110 63.110 64.259 -1.149 RESID 27 (S): H 8.672 8.672 8.331 0.341 RESID 28 (R): N 115.247 115.247 127.893 -12.646 RESID 28 (R): HA 3.759 3.759 4.045 -0.286 RESID 28 (R): CA 60.758 60.758 60.182 0.576 RESID 28 (R): CB 29.950 29.950 30.259 -0.309 RESID 28 (R): H 8.263 8.263 8.866 -0.603 RESID 29 (Q): N 117.283 117.283 117.506 -0.223 RESID 29 (Q): HA 4.199 4.199 4.161 0.038 RESID 29 (Q): CA 60.013 60.013 59.043 0.970 RESID 29 (Q): CB 28.468 28.468 27.791 0.677 RESID 29 (Q): H 8.866 8.866 8.794 0.072 RESID 30 (T): N 119.955 119.955 117.364 2.591 RESID 30 (T): HA 4.454 4.454 4.033 0.421 RESID 30 (T): CA 68.781 68.781 66.229 2.552 RESID 30 (T): CB 67.567 67.567 68.485 -0.918 RESID 30 (T): H 8.168 8.168 7.865 0.303 RESID 31 (I): N 118.777 118.777 122.452 -3.675 RESID 31 (I): HA 3.799 3.799 3.741 0.058 RESID 31 (I): CA 61.929 61.929 63.533 -1.605 RESID 31 (I): CB 35.977 35.977 37.944 -1.967 RESID 31 (I): H 7.159 7.159 8.225 -1.066 RESID 32 (N): N 118.007 118.007 118.129 -0.122 RESID 32 (N): HA 4.371 4.371 4.412 -0.041 RESID 32 (N): CA 58.052 58.052 56.455 1.597 RESID 32 (N): CB 40.081 40.081 38.519 1.562 RESID 32 (N): H 8.692 8.692 8.373 0.319 RESID 33 (G): N 124.878 124.878 108.579 16.299 RESID 33 (G): H 8.688 8.688 8.236 0.452 RESID 34 (I): N 122.256 122.256 122.070 0.186 RESID 34 (I): HA 4.312 4.312 3.862 0.450 RESID 34 (I): CA 65.454 65.454 63.455 1.999 RESID 34 (I): CB 39.186 39.186 38.041 1.145 RESID 34 (I): H 8.244 8.244 8.505 -0.261 RESID 35 (E): N 120.621 120.621 119.900 0.721 RESID 35 (E): HA 4.314 4.314 4.335 -0.021 RESID 35 (E): CA 60.592 60.592 59.019 1.573 RESID 35 (E): CB 29.752 29.752 29.328 0.424 RESID 35 (E): H 8.646 8.646 8.811 -0.165 RESID 36 (K): N 115.927 115.927 118.957 -3.030 RESID 36 (K): HA 4.603 4.603 4.193 0.410 RESID 36 (K): CA 56.284 56.284 56.448 -0.164 RESID 36 (K): CB 32.839 32.839 31.262 1.577 RESID 36 (K): H 8.125 8.125 7.623 0.502 RESID 37 (N): N 114.474 114.474 115.851 -1.377 RESID 37 (N): HA 4.734 4.734 4.547 0.187 RESID 37 (N): CA 55.434 55.434 54.687 0.747 RESID 37 (N): CB 37.804 37.804 37.751 0.053 RESID 37 (N): H 8.238 8.238 8.606 -0.368 RESID 38 (K): N 115.022 115.022 117.529 -2.507 RESID 38 (K): HA 4.464 4.464 4.320 0.144 RESID 38 (K): CA 56.614 56.614 57.841 -1.227 RESID 38 (K): CB 34.086 34.086 34.904 -0.818 RESID 38 (K): H 8.761 8.761 8.505 0.256 RESID 39 (Y): N 117.018 117.018 117.436 -0.418 RESID 39 (Y): HA 4.710 4.710 4.634 0.076 RESID 39 (Y): CA 56.377 56.377 56.835 -0.458 RESID 39 (Y): H 7.098 7.098 7.912 -0.814 RESID 40 (N): N 123.636 123.636 120.115 3.521 RESID 40 (N): CB 39.376 39.376 39.181 0.195 RESID 40 (N): H 8.904 8.904 8.606 0.298 RESID 41 (P): HA 3.890 3.890 4.497 -0.607 RESID 41 (P): CA 63.470 63.470 63.109 0.361 RESID 41 (P): CB 32.461 32.461 32.232 0.229 RESID 42 (S): N 125.765 125.765 117.808 7.957 RESID 42 (S): HA 4.571 4.571 4.456 0.115 RESID 42 (S): CA 58.198 58.198 58.449 -0.251 RESID 42 (S): H 8.107 8.107 8.289 -0.182 RESID 43 (L): N 120.617 120.617 125.368 -4.751 RESID 43 (L): HA 4.014 4.014 3.957 0.057 RESID 43 (L): CA 59.245 59.245 59.114 0.132 RESID 43 (L): H 9.322 9.322 8.850 0.472 RESID 44 (Q): N 115.972 115.972 118.172 -2.200 RESID 44 (Q): HA 3.735 3.735 4.072 -0.337 RESID 44 (Q): CA 60.872 60.872 59.194 1.679 RESID 44 (Q): CB 29.150 29.150 28.287 0.863 RESID 44 (Q): H 8.952 8.952 8.731 0.221 RESID 45 (L): N 119.443 119.443 116.205 3.238 RESID 45 (L): HA 3.660 3.660 4.341 -0.681 RESID 45 (L): CA 54.862 54.862 57.045 -2.183 RESID 45 (L): H 8.129 8.129 7.358 0.771 RESID 46 (A): N 120.485 120.485 123.669 -3.184 RESID 46 (A): HA 4.060 4.060 4.054 0.006 RESID 46 (A): CA 56.485 56.485 55.366 1.119 RESID 46 (A): CB 20.741 20.741 18.197 2.544 RESID 46 (A): H 8.531 8.531 9.105 -0.574 RESID 47 (L): N 116.554 116.554 119.387 -2.833 RESID 47 (L): HA 4.212 4.212 4.019 0.193 RESID 47 (L): CA 58.401 58.401 58.314 0.087 RESID 47 (L): H 8.761 8.761 8.607 0.154 RESID 48 (K): N 121.029 121.029 119.589 1.440 RESID 48 (K): HA 3.681 3.681 4.017 -0.336 RESID 48 (K): CA 60.727 60.727 60.089 0.638 RESID 48 (K): H 8.068 8.068 7.371 0.697 RESID 49 (I): N 120.454 120.454 120.752 -0.298 RESID 49 (I): HA 3.674 3.674 3.925 -0.251 RESID 49 (I): CA 68.102 68.102 64.357 3.745 RESID 49 (I): H 8.822 8.822 8.841 -0.019 RESID 50 (A): N 120.394 120.394 122.910 -2.516 RESID 50 (A): HA 4.113 4.113 4.052 0.061 RESID 50 (A): CA 56.296 56.296 55.381 0.915 RESID 50 (A): CB 18.932 18.932 17.769 1.163 RESID 50 (A): H 8.217 8.217 8.927 -0.710 RESID 51 (Y): N 117.083 117.083 120.177 -3.094 RESID 51 (Y): HA 4.371 4.371 3.992 0.379 RESID 51 (Y): CA 62.296 62.296 62.200 0.096 RESID 51 (Y): H 8.187 8.187 8.366 -0.179 RESID 52 (Y): N 118.569 118.569 117.001 1.568 RESID 52 (Y): HA 4.309 4.309 4.171 0.138 RESID 52 (Y): CA 63.752 63.752 61.356 2.396 RESID 52 (Y): H 9.091 9.091 7.939 1.152 RESID 53 (L): N 115.465 115.465 118.720 -3.255 RESID 53 (L): HA 4.582 4.582 4.103 0.479 RESID 53 (L): CA 55.136 55.136 55.387 -0.251 RESID 53 (L): H 8.443 8.443 8.588 -0.145 RESID 54 (N): N 122.105 122.105 114.565 7.540 RESID 54 (N): HA 4.450 4.450 4.295 0.155 RESID 54 (N): CA 54.655 54.655 54.703 -0.049 RESID 54 (N): CB 38.485 38.485 36.991 1.494 RESID 54 (N): H 8.099 8.099 7.738 0.361 RESID 55 (T): N 114.942 114.942 114.729 0.213 RESID 55 (T): HA 5.014 5.014 4.844 0.170 RESID 55 (T): CA 60.889 60.889 59.901 0.988 RESID 55 (T): CB 75.500 75.500 71.728 3.772 RESID 55 (T): H 8.277 8.277 8.206 0.071 RESID 56 (P): HA 4.579 4.579 4.633 -0.054 RESID 56 (P): CA 63.276 63.276 62.076 1.200 RESID 56 (P): CB 32.235 32.235 32.683 -0.448 RESID 57 (L): HA 4.171 4.171 4.065 0.106 RESID 57 (L): CA 60.622 60.622 58.391 2.231 RESID 58 (E): N 123.079 123.079 118.385 4.694 RESID 58 (E): HA 4.762 4.762 4.143 0.619 RESID 58 (E): CA 59.809 59.809 59.174 0.635 RESID 58 (E): H 9.387 9.387 8.755 0.632 RESID 59 (D): N 117.677 117.677 117.749 -0.072 RESID 59 (D): HA 4.590 4.590 4.517 0.073 RESID 59 (D): CA 56.625 56.625 56.465 0.160 RESID 59 (D): CB 40.891 40.891 41.171 -0.280 RESID 59 (D): H 8.035 8.035 8.444 -0.409 RESID 60 (I): N 119.506 119.506 112.070 7.436 RESID 60 (I): H 8.238 8.238 7.529 0.709 RESID 61 (F): N 115.913 115.913 123.025 -7.112 RESID 61 (F): H 8.548 8.548 8.594 -0.046 RESID 62 (Q): N 116.558 116.558 121.006 -4.448 RESID 62 (Q): H 8.808 8.808 7.643 1.165 RESID 63 (W): N 125.624 125.624 121.430 4.194 RESID 63 (W): H 9.515 9.515 8.647 0.868 RESID 64 (Q): N 127.215 127.215 124.560 2.655 RESID 64 (Q): CB 31.573 31.573 29.238 2.335 RESID 64 (Q): H 8.023 8.023 8.471 -0.448 RESID 65 (P): HA 4.710 4.710 4.475 0.235 RESID 65 (P): CA 62.800 62.800 63.498 -0.698 N HA C CA CB H RESID 3 (I): ----- 0.200 ----- 0.468 -1.510 ----- RESID 4 (N): 4.098 ----- ----- ----- 1.806 0.428 RESID 6 (L): -2.409 -0.357 ----- 2.286 ----- -0.311 RESID 7 (K): 0.616 -0.037 ----- 2.140 1.401 0.450 RESID 8 (L): -4.223 0.052 ----- 0.633 2.020 -0.106 RESID 9 (I): -0.809 0.099 ----- 0.333 1.232 0.561 RESID 10 (R): -0.910 0.010 ----- 1.871 -1.073 0.917 RESID 11 (E): -1.424 0.133 ----- 1.240 0.903 0.073 RESID 12 (K): 2.904 0.115 ----- 1.558 1.006 0.632 RESID 13 (K): 0.657 -0.047 ----- -0.194 -0.357 0.247 RESID 14 (K): 1.888 0.160 ----- 0.942 -0.367 0.532 RESID 15 (I): -2.479 0.644 ----- -1.304 2.731 0.113 RESID 16 (S): 1.103 0.020 ----- -0.201 ----- 0.073 RESID 17 (Q): -0.707 -0.124 ----- 3.240 1.970 0.631 RESID 18 (S): -2.972 ----- ----- ----- ----- 0.682 RESID 19 (E): 3.188 0.131 ----- -0.185 1.039 -0.060 RESID 20 (L): 2.629 -0.100 ----- 0.621 ----- 1.027 RESID 21 (A): -1.079 -0.354 ----- 0.264 -0.582 0.138 RESID 22 (A): -4.051 0.207 ----- 0.948 0.056 0.415 RESID 23 (L): 1.016 0.022 ----- 1.590 ----- 0.056 RESID 24 (L): 1.867 -0.074 ----- 0.720 ----- -0.152 RESID 25 (E): 0.664 0.148 ----- 0.812 0.379 -0.148 RESID 26 (V): -1.985 0.327 ----- -1.102 ----- 0.682 RESID 27 (S): -3.176 ----- ----- ----- -1.149 0.341 RESID 28 (R): -12.646 -0.286 ----- 0.576 -0.309 -0.603 RESID 29 (Q): -0.223 0.038 ----- 0.970 0.677 0.072 RESID 30 (T): 2.591 0.421 ----- 2.552 -0.918 0.303 RESID 31 (I): -3.675 0.058 ----- -1.605 -1.967 -1.066 RESID 32 (N): -0.122 -0.041 ----- 1.597 1.562 0.319 RESID 33 (G): 16.299 ----- ----- ----- ----- 0.452 RESID 34 (I): 0.186 0.450 ----- 1.999 1.145 -0.261 RESID 35 (E): 0.721 -0.021 ----- 1.573 0.424 -0.165 RESID 36 (K): -3.030 0.410 ----- -0.164 1.577 0.502 RESID 37 (N): -1.377 0.187 ----- 0.747 0.053 -0.368 RESID 38 (K): -2.507 0.144 ----- -1.227 -0.818 0.256 RESID 39 (Y): -0.418 0.076 ----- -0.458 ----- -0.814 RESID 40 (N): 3.521 ----- ----- ----- 0.195 0.298 RESID 41 (P): ----- -0.607 ----- 0.361 0.229 ----- RESID 42 (S): 7.957 0.115 ----- -0.251 ----- -0.182 RESID 43 (L): -4.751 0.057 ----- 0.132 ----- 0.472 RESID 44 (Q): -2.200 -0.337 ----- 1.679 0.863 0.221 RESID 45 (L): 3.238 -0.681 ----- -2.183 ----- 0.771 RESID 46 (A): -3.184 0.006 ----- 1.119 2.544 -0.574 RESID 47 (L): -2.833 0.193 ----- 0.087 ----- 0.154 RESID 48 (K): 1.440 -0.336 ----- 0.638 ----- 0.697 RESID 49 (I): -0.298 -0.251 ----- 3.745 ----- -0.019 RESID 50 (A): -2.516 0.061 ----- 0.915 1.163 -0.710 RESID 51 (Y): -3.094 0.379 ----- 0.096 ----- -0.179 RESID 52 (Y): 1.568 0.138 ----- 2.396 ----- 1.152 RESID 53 (L): -3.255 0.479 ----- -0.251 ----- -0.145 RESID 54 (N): 7.540 0.155 ----- -0.049 1.494 0.361 RESID 55 (T): 0.213 0.170 ----- 0.988 3.772 0.071 RESID 56 (P): ----- -0.054 ----- 1.200 -0.448 ----- RESID 57 (L): ----- 0.106 ----- 2.231 ----- ----- RESID 58 (E): 4.694 0.619 ----- 0.635 ----- 0.632 RESID 59 (D): -0.072 0.073 ----- 0.160 -0.280 -0.409 RESID 60 (I): 7.436 ----- ----- ----- ----- 0.709 RESID 61 (F): -7.112 ----- ----- ----- ----- -0.046 RESID 62 (Q): -4.448 ----- ----- ----- ----- 1.165 RESID 63 (W): 4.194 ----- ----- ----- ----- 0.868 RESID 64 (Q): 2.655 ----- ----- ----- 2.335 -0.448 RESID 65 (P): ----- 0.235 ----- -0.698 ----- ----- DATA CS_STAT_INFO N RMS: 4.118 ppm Count: 58 Average Difference: -0.026 +/- 4.154 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 52 Average Difference: -0.060 +/- 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: 1.370 ppm Count: 52 Average Difference: -0.696 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.414 ppm Count: 38 Average Difference: -0.639 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 58 Average Difference: -0.192 +/- 0.488 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 118.938 4.085 RESID 2 (I): CB 39.932 39.932 37.696 2.236 RESID 2 (I): H 9.199 9.199 7.735 1.464 RESID 3 (I): HA 4.499 4.499 4.206 0.293 RESID 3 (I): CA 60.783 60.783 59.972 0.811 RESID 3 (I): CB 39.555 39.555 39.859 -0.304 RESID 4 (N): N 124.021 124.021 124.030 -0.009 RESID 4 (N): CB 40.713 40.713 39.595 1.118 RESID 4 (N): H 9.123 9.123 8.704 0.419 RESID 6 (L): N 120.649 120.649 123.008 -2.359 RESID 6 (L): HA 3.784 3.784 4.154 -0.370 RESID 6 (L): CA 60.599 60.599 57.849 2.750 RESID 6 (L): H 8.602 8.602 7.968 0.634 RESID 7 (K): N 118.177 118.177 118.152 0.025 RESID 7 (K): HA 3.932 3.932 3.898 0.034 RESID 7 (K): CA 61.306 61.306 58.987 2.319 RESID 7 (K): CB 32.434 32.434 31.252 1.182 RESID 7 (K): H 8.972 8.972 8.089 0.883 RESID 8 (L): N 116.322 116.322 119.871 -3.549 RESID 8 (L): HA 4.190 4.190 4.248 -0.058 RESID 8 (L): CA 58.290 58.290 57.983 0.307 RESID 8 (L): CB 42.759 42.759 40.919 1.840 RESID 8 (L): H 7.743 7.743 7.924 -0.181 RESID 9 (I): N 119.138 119.138 119.449 -0.311 RESID 9 (I): HA 3.914 3.914 3.708 0.206 RESID 9 (I): CA 63.858 63.858 63.532 0.327 RESID 9 (I): CB 37.684 37.684 36.459 1.225 RESID 9 (I): H 8.239 8.239 8.308 -0.069 RESID 10 (R): N 120.186 120.186 121.295 -1.109 RESID 10 (R): HA 3.890 3.890 3.897 -0.007 RESID 10 (R): CA 61.668 61.668 59.893 1.775 RESID 10 (R): CB 29.394 29.394 30.435 -1.041 RESID 10 (R): H 9.291 9.291 8.726 0.565 RESID 11 (E): N 115.814 115.814 117.413 -1.599 RESID 11 (E): HA 4.201 4.201 4.085 0.116 RESID 11 (E): CA 60.286 60.286 58.955 1.331 RESID 11 (E): CB 29.814 29.814 28.992 0.821 RESID 11 (E): H 8.732 8.732 8.701 0.031 RESID 12 (K): N 122.969 122.969 120.309 2.660 RESID 12 (K): HA 4.223 4.223 4.121 0.102 RESID 12 (K): CA 60.217 60.217 58.573 1.644 RESID 12 (K): CB 32.898 32.898 32.220 0.678 RESID 12 (K): H 8.275 8.275 7.609 0.666 RESID 13 (K): N 116.324 116.324 116.087 0.237 RESID 13 (K): HA 4.312 4.312 4.325 -0.013 RESID 13 (K): CA 55.931 55.931 56.123 -0.192 RESID 13 (K): CB 31.753 31.753 32.008 -0.255 RESID 13 (K): H 7.800 7.800 7.564 0.236 RESID 14 (K): N 115.342 115.342 114.077 1.265 RESID 14 (K): HA 4.045 4.045 3.868 0.177 RESID 14 (K): CA 58.054 58.054 56.789 1.265 RESID 14 (K): CB 29.048 29.048 29.186 -0.138 RESID 14 (K): H 8.090 8.090 7.565 0.525 RESID 15 (I): N 118.356 118.356 120.737 -2.381 RESID 15 (I): HA 4.634 4.634 4.163 0.471 RESID 15 (I): CA 60.680 60.680 60.983 -0.303 RESID 15 (I): CB 41.559 41.559 39.107 2.452 RESID 15 (I): H 7.593 7.593 7.398 0.195 RESID 16 (S): N 125.139 125.139 124.033 1.106 RESID 16 (S): HA 4.571 4.571 4.560 0.011 RESID 16 (S): CA 57.781 57.781 57.711 0.070 RESID 16 (S): H 9.500 9.500 8.387 1.113 RESID 17 (Q): N 120.188 120.188 120.825 -0.637 RESID 17 (Q): HA 3.879 3.879 3.985 -0.106 RESID 17 (Q): CA 62.662 62.662 59.776 2.885 RESID 17 (Q): CB 29.744 29.744 28.284 1.460 RESID 17 (Q): H 9.575 9.575 8.964 0.611 RESID 18 (S): N 113.031 113.031 114.935 -1.904 RESID 18 (S): H 9.031 9.031 8.497 0.534 RESID 19 (E): N 124.044 124.044 121.190 2.854 RESID 19 (E): HA 4.182 4.182 4.125 0.057 RESID 19 (E): CA 59.409 59.409 59.398 0.011 RESID 19 (E): CB 30.439 30.439 29.549 0.890 RESID 19 (E): H 8.381 8.381 7.760 0.621 RESID 20 (L): N 120.001 120.001 117.488 2.513 RESID 20 (L): HA 4.099 4.099 4.409 -0.310 RESID 20 (L): CA 58.450 58.450 57.779 0.671 RESID 20 (L): H 8.340 8.340 7.449 0.891 RESID 21 (A): N 119.822 119.822 120.399 -0.577 RESID 21 (A): HA 3.596 3.596 4.051 -0.455 RESID 21 (A): CA 54.808 54.808 54.654 0.154 RESID 21 (A): CB 17.756 17.756 18.052 -0.296 RESID 21 (A): H 8.632 8.632 8.299 0.333 RESID 22 (A): N 117.186 117.186 120.420 -3.234 RESID 22 (A): HA 4.282 4.282 4.082 0.200 RESID 22 (A): CA 55.532 55.532 54.304 1.228 RESID 22 (A): CB 18.553 18.553 18.352 0.201 RESID 22 (A): H 7.847 7.847 7.811 0.036 RESID 23 (L): N 118.505 118.505 118.072 0.433 RESID 23 (L): HA 4.051 4.051 4.045 0.006 RESID 23 (L): CA 58.127 58.127 56.653 1.474 RESID 23 (L): H 7.546 7.546 7.518 0.028 RESID 24 (L): N 114.492 114.492 111.397 3.095 RESID 24 (L): HA 4.286 4.286 4.278 0.008 RESID 24 (L): CA 55.694 55.694 54.819 0.875 RESID 24 (L): H 7.450 7.450 7.383 0.067 RESID 25 (E): N 114.844 114.844 114.437 0.407 RESID 25 (E): HA 4.046 4.046 3.984 0.062 RESID 25 (E): CA 58.233 58.233 57.249 0.984 RESID 25 (E): CB 27.893 27.893 28.005 -0.112 RESID 25 (E): H 8.045 8.045 7.927 0.118 RESID 26 (V): N 109.674 109.674 112.182 -2.508 RESID 26 (V): HA 4.770 4.770 4.454 0.316 RESID 26 (V): CA 58.343 58.343 59.414 -1.071 RESID 26 (V): H 8.012 8.012 7.301 0.711 RESID 27 (S): N 114.352 114.352 116.520 -2.168 RESID 27 (S): CB 63.110 63.110 63.687 -0.577 RESID 27 (S): H 8.672 8.672 8.264 0.408 RESID 28 (R): N 115.247 115.247 127.018 -11.771 RESID 28 (R): HA 3.759 3.759 4.048 -0.289 RESID 28 (R): CA 60.758 60.758 59.764 0.994 RESID 28 (R): CB 29.950 29.950 30.209 -0.259 RESID 28 (R): H 8.263 8.263 8.905 -0.642 RESID 29 (Q): N 117.283 117.283 117.035 0.248 RESID 29 (Q): HA 4.199 4.199 4.149 0.050 RESID 29 (Q): CA 60.013 60.013 59.047 0.966 RESID 29 (Q): CB 28.468 28.468 27.760 0.708 RESID 29 (Q): H 8.866 8.866 8.815 0.051 RESID 30 (T): N 119.955 119.955 114.414 5.541 RESID 30 (T): HA 4.454 4.454 4.033 0.421 RESID 30 (T): CA 68.781 68.781 65.031 3.750 RESID 30 (T): CB 67.567 67.567 68.413 -0.846 RESID 30 (T): H 8.168 8.168 7.939 0.229 RESID 31 (I): N 118.777 118.777 122.416 -3.639 RESID 31 (I): HA 3.799 3.799 3.751 0.048 RESID 31 (I): CA 61.929 61.929 63.674 -1.745 RESID 31 (I): CB 35.977 35.977 37.795 -1.818 RESID 31 (I): H 7.159 7.159 7.720 -0.561 RESID 32 (N): N 118.007 118.007 118.907 -0.900 RESID 32 (N): HA 4.371 4.371 4.458 -0.087 RESID 32 (N): CA 58.052 58.052 56.372 1.680 RESID 32 (N): CB 40.081 40.081 38.309 1.772 RESID 32 (N): H 8.692 8.692 7.803 0.889 RESID 33 (G): N 124.878 124.878 108.652 16.226 RESID 33 (G): H 8.688 8.688 8.290 0.398 RESID 34 (I): N 122.256 122.256 122.996 -0.740 RESID 34 (I): HA 4.312 4.312 3.763 0.549 RESID 34 (I): CA 65.454 65.454 64.304 1.150 RESID 34 (I): CB 39.186 39.186 37.932 1.254 RESID 34 (I): H 8.244 8.244 8.956 -0.712 RESID 35 (E): N 120.621 120.621 118.993 1.628 RESID 35 (E): HA 4.314 4.314 4.192 0.122 RESID 35 (E): CA 60.592 60.592 58.662 1.930 RESID 35 (E): CB 29.752 29.752 29.437 0.315 RESID 35 (E): H 8.646 8.646 8.057 0.589 RESID 36 (K): N 115.927 115.927 119.303 -3.376 RESID 36 (K): HA 4.603 4.603 4.190 0.413 RESID 36 (K): CA 56.284 56.284 56.589 -0.305 RESID 36 (K): CB 32.839 32.839 30.930 1.909 RESID 36 (K): H 8.125 8.125 7.611 0.514 RESID 37 (N): N 114.474 114.474 115.062 -0.588 RESID 37 (N): HA 4.734 4.734 4.551 0.183 RESID 37 (N): CA 55.434 55.434 54.637 0.797 RESID 37 (N): CB 37.804 37.804 37.650 0.154 RESID 37 (N): H 8.238 8.238 8.693 -0.455 RESID 38 (K): N 115.022 115.022 117.872 -2.850 RESID 38 (K): HA 4.464 4.464 4.584 -0.120 RESID 38 (K): CA 56.614 56.614 57.642 -1.028 RESID 38 (K): CB 34.086 34.086 35.151 -1.065 RESID 38 (K): H 8.761 8.761 8.447 0.314 RESID 39 (Y): N 117.018 117.018 118.603 -1.585 RESID 39 (Y): HA 4.710 4.710 4.594 0.116 RESID 39 (Y): CA 56.377 56.377 57.447 -1.070 RESID 39 (Y): H 7.098 7.098 8.183 -1.085 RESID 40 (N): N 123.636 123.636 122.360 1.276 RESID 40 (N): CB 39.376 39.376 38.815 0.561 RESID 40 (N): H 8.904 8.904 7.939 0.965 RESID 41 (P): HA 3.890 3.890 4.255 -0.365 RESID 41 (P): CA 63.470 63.470 63.471 -0.001 RESID 41 (P): CB 32.461 32.461 31.961 0.500 RESID 42 (S): N 125.765 125.765 118.631 7.134 RESID 42 (S): HA 4.571 4.571 4.401 0.170 RESID 42 (S): CA 58.198 58.198 58.013 0.185 RESID 42 (S): H 8.107 8.107 9.052 -0.945 RESID 43 (L): N 120.617 120.617 125.400 -4.783 RESID 43 (L): HA 4.014 4.014 3.988 0.026 RESID 43 (L): CA 59.245 59.245 58.645 0.600 RESID 43 (L): H 9.322 9.322 8.841 0.481 RESID 44 (Q): N 115.972 115.972 117.373 -1.401 RESID 44 (Q): HA 3.735 3.735 4.034 -0.299 RESID 44 (Q): CA 60.872 60.872 58.828 2.045 RESID 44 (Q): CB 29.150 29.150 28.182 0.968 RESID 44 (Q): H 8.952 8.952 8.203 0.749 RESID 45 (L): N 119.443 119.443 120.423 -0.980 RESID 45 (L): HA 3.660 3.660 4.081 -0.421 RESID 45 (L): CA 54.862 54.862 57.500 -2.638 RESID 45 (L): H 8.129 8.129 7.806 0.323 RESID 46 (A): N 120.485 120.485 121.517 -1.032 RESID 46 (A): HA 4.060 4.060 3.996 0.064 RESID 46 (A): CA 56.485 56.485 55.025 1.460 RESID 46 (A): CB 20.741 20.741 17.948 2.792 RESID 46 (A): H 8.531 8.531 8.906 -0.375 RESID 47 (L): N 116.554 116.554 119.356 -2.802 RESID 47 (L): HA 4.212 4.212 4.013 0.199 RESID 47 (L): CA 58.401 58.401 58.318 0.083 RESID 47 (L): H 8.761 8.761 7.790 0.971 RESID 48 (K): N 121.029 121.029 119.152 1.877 RESID 48 (K): HA 3.681 3.681 4.098 -0.417 RESID 48 (K): CA 60.727 60.727 60.049 0.678 RESID 48 (K): H 8.068 8.068 7.600 0.468 RESID 49 (I): N 120.454 120.454 120.689 -0.235 RESID 49 (I): HA 3.674 3.674 3.969 -0.295 RESID 49 (I): CA 68.102 68.102 64.141 3.961 RESID 49 (I): H 8.822 8.822 7.585 1.237 RESID 50 (A): N 120.394 120.394 123.004 -2.610 RESID 50 (A): HA 4.113 4.113 3.979 0.134 RESID 50 (A): CA 56.296 56.296 55.368 0.928 RESID 50 (A): CB 18.932 18.932 17.702 1.230 RESID 50 (A): H 8.217 8.217 8.873 -0.656 RESID 51 (Y): N 117.083 117.083 119.986 -2.903 RESID 51 (Y): HA 4.371 4.371 4.098 0.273 RESID 51 (Y): CA 62.296 62.296 61.356 0.940 RESID 51 (Y): H 8.187 8.187 8.679 -0.492 RESID 52 (Y): N 118.569 118.569 120.004 -1.435 RESID 52 (Y): HA 4.309 4.309 3.480 0.829 RESID 52 (Y): CA 63.752 63.752 60.261 3.491 RESID 52 (Y): H 9.091 9.091 7.433 1.658 RESID 53 (L): N 115.465 115.465 119.077 -3.612 RESID 53 (L): HA 4.582 4.582 4.072 0.510 RESID 53 (L): CA 55.136 55.136 55.229 -0.093 RESID 53 (L): H 8.443 8.443 8.430 0.013 RESID 54 (N): N 122.105 122.105 113.651 8.454 RESID 54 (N): HA 4.450 4.450 4.252 0.198 RESID 54 (N): CA 54.655 54.655 54.814 -0.159 RESID 54 (N): CB 38.485 38.485 36.631 1.854 RESID 54 (N): H 8.099 8.099 7.487 0.612 RESID 55 (T): N 114.942 114.942 115.447 -0.505 RESID 55 (T): HA 5.014 5.014 4.625 0.389 RESID 55 (T): CA 60.889 60.889 60.291 0.598 RESID 55 (T): CB 75.500 75.500 71.122 4.378 RESID 55 (T): H 8.277 8.277 8.116 0.161 RESID 56 (P): HA 4.579 4.579 4.559 0.020 RESID 56 (P): CA 63.276 63.276 62.264 1.012 RESID 56 (P): CB 32.235 32.235 32.637 -0.402 RESID 57 (L): HA 4.171 4.171 3.983 0.188 RESID 57 (L): CA 60.622 60.622 58.626 1.996 RESID 58 (E): N 123.079 123.079 116.594 6.485 RESID 58 (E): HA 4.762 4.762 4.072 0.690 RESID 58 (E): CA 59.809 59.809 59.827 -0.018 RESID 58 (E): H 9.387 9.387 8.777 0.610 RESID 59 (D): N 117.677 117.677 118.808 -1.131 RESID 59 (D): HA 4.590 4.590 4.549 0.041 RESID 59 (D): CA 56.625 56.625 56.643 -0.018 RESID 59 (D): CB 40.891 40.891 41.000 -0.109 RESID 59 (D): H 8.035 8.035 8.031 0.004 RESID 60 (I): N 119.506 119.506 115.225 4.281 RESID 60 (I): H 8.238 8.238 7.652 0.586 RESID 61 (F): N 115.913 115.913 117.702 -1.789 RESID 61 (F): H 8.548 8.548 8.453 0.095 RESID 62 (Q): N 116.558 116.558 118.494 -1.936 RESID 62 (Q): H 8.808 8.808 7.207 1.601 RESID 63 (W): N 125.624 125.624 121.340 4.284 RESID 63 (W): H 9.515 9.515 8.454 1.061 RESID 64 (Q): N 127.215 127.215 119.456 7.759 RESID 64 (Q): CB 31.573 31.573 26.812 4.761 RESID 64 (Q): H 8.023 8.023 8.610 -0.587 RESID 65 (P): HA 4.710 4.710 4.332 0.378 RESID 65 (P): CA 62.800 62.800 63.584 -0.784 N HA C CA CB H RESID 3 (I): ----- 0.293 ----- 0.811 -0.304 ----- RESID 4 (N): -0.009 ----- ----- ----- 1.118 0.419 RESID 6 (L): -2.359 -0.370 ----- 2.750 ----- 0.634 RESID 7 (K): 0.025 0.034 ----- 2.319 1.182 0.883 RESID 8 (L): -3.549 -0.058 ----- 0.307 1.840 -0.181 RESID 9 (I): -0.311 0.206 ----- 0.327 1.225 -0.069 RESID 10 (R): -1.109 -0.007 ----- 1.775 -1.041 0.565 RESID 11 (E): -1.599 0.116 ----- 1.331 0.821 0.031 RESID 12 (K): 2.660 0.102 ----- 1.644 0.678 0.666 RESID 13 (K): 0.237 -0.013 ----- -0.192 -0.255 0.236 RESID 14 (K): 1.265 0.177 ----- 1.265 -0.138 0.525 RESID 15 (I): -2.381 0.471 ----- -0.303 2.452 0.195 RESID 16 (S): 1.106 0.011 ----- 0.070 ----- 1.113 RESID 17 (Q): -0.637 -0.106 ----- 2.885 1.460 0.611 RESID 18 (S): -1.904 ----- ----- ----- ----- 0.534 RESID 19 (E): 2.854 0.057 ----- 0.011 0.890 0.621 RESID 20 (L): 2.513 -0.310 ----- 0.671 ----- 0.891 RESID 21 (A): -0.577 -0.455 ----- 0.154 -0.296 0.333 RESID 22 (A): -3.234 0.200 ----- 1.228 0.201 0.036 RESID 23 (L): 0.433 0.006 ----- 1.474 ----- 0.028 RESID 24 (L): 3.095 0.008 ----- 0.875 ----- 0.067 RESID 25 (E): 0.407 0.062 ----- 0.984 -0.112 0.118 RESID 26 (V): -2.508 0.316 ----- -1.071 ----- 0.711 RESID 27 (S): -2.168 ----- ----- ----- -0.577 0.408 RESID 28 (R): -11.771 -0.289 ----- 0.994 -0.259 -0.642 RESID 29 (Q): 0.248 0.050 ----- 0.966 0.708 0.051 RESID 30 (T): 5.541 0.421 ----- 3.750 -0.846 0.229 RESID 31 (I): -3.639 0.048 ----- -1.745 -1.818 -0.561 RESID 32 (N): -0.900 -0.087 ----- 1.680 1.772 0.889 RESID 33 (G): 16.226 ----- ----- ----- ----- 0.398 RESID 34 (I): -0.740 0.549 ----- 1.150 1.254 -0.712 RESID 35 (E): 1.628 0.122 ----- 1.930 0.315 0.589 RESID 36 (K): -3.376 0.413 ----- -0.305 1.909 0.514 RESID 37 (N): -0.588 0.183 ----- 0.797 0.154 -0.455 RESID 38 (K): -2.850 -0.120 ----- -1.028 -1.065 0.314 RESID 39 (Y): -1.585 0.116 ----- -1.070 ----- -1.085 RESID 40 (N): 1.276 ----- ----- ----- 0.561 0.965 RESID 41 (P): ----- -0.365 ----- -0.001 0.500 ----- RESID 42 (S): 7.134 0.170 ----- 0.185 ----- -0.945 RESID 43 (L): -4.783 0.026 ----- 0.600 ----- 0.481 RESID 44 (Q): -1.401 -0.299 ----- 2.045 0.968 0.749 RESID 45 (L): -0.980 -0.421 ----- -2.638 ----- 0.323 RESID 46 (A): -1.032 0.064 ----- 1.460 2.792 -0.375 RESID 47 (L): -2.802 0.199 ----- 0.083 ----- 0.971 RESID 48 (K): 1.877 -0.417 ----- 0.678 ----- 0.468 RESID 49 (I): -0.235 -0.295 ----- 3.961 ----- 1.237 RESID 50 (A): -2.610 0.134 ----- 0.928 1.230 -0.656 RESID 51 (Y): -2.903 0.273 ----- 0.940 ----- -0.492 RESID 52 (Y): -1.435 0.829 ----- 3.491 ----- 1.658 RESID 53 (L): -3.612 0.510 ----- -0.093 ----- 0.013 RESID 54 (N): 8.454 0.198 ----- -0.159 1.854 0.612 RESID 55 (T): -0.505 0.389 ----- 0.598 4.378 0.161 RESID 56 (P): ----- 0.020 ----- 1.012 -0.402 ----- RESID 57 (L): ----- 0.188 ----- 1.996 ----- ----- RESID 58 (E): 6.485 0.690 ----- -0.018 ----- 0.610 RESID 59 (D): -1.131 0.041 ----- -0.018 -0.109 0.004 RESID 60 (I): 4.281 ----- ----- ----- ----- 0.586 RESID 61 (F): -1.789 ----- ----- ----- ----- 0.095 RESID 62 (Q): -1.936 ----- ----- ----- ----- 1.601 RESID 63 (W): 4.284 ----- ----- ----- ----- 1.061 RESID 64 (Q): 7.759 ----- ----- ----- 4.761 -0.587 RESID 65 (P): ----- 0.378 ----- -0.784 ----- ----- DATA CS_STAT_INFO N RMS: 3.976 ppm Count: 58 Average Difference: -0.154 +/- 4.008 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 52 Average Difference: -0.086 +/- 0.282 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: 1.507 ppm Count: 52 Average Difference: -0.783 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 38 Average Difference: -0.790 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 58 Average Difference: -0.326 +/- 0.605 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 121.885 1.138 RESID 2 (I): CB 39.932 39.932 37.963 1.969 RESID 2 (I): H 9.199 9.199 8.321 0.878 RESID 3 (I): HA 4.499 4.499 4.079 0.420 RESID 3 (I): CA 60.783 60.783 59.647 1.136 RESID 3 (I): CB 39.555 39.555 37.370 2.185 RESID 4 (N): N 124.021 124.021 125.522 -1.501 RESID 4 (N): CB 40.713 40.713 39.729 0.984 RESID 4 (N): H 9.123 9.123 8.476 0.647 RESID 6 (L): N 120.649 120.649 123.397 -2.748 RESID 6 (L): HA 3.784 3.784 4.060 -0.276 RESID 6 (L): CA 60.599 60.599 58.314 2.285 RESID 6 (L): H 8.602 8.602 8.867 -0.265 RESID 7 (K): N 118.177 118.177 118.839 -0.662 RESID 7 (K): HA 3.932 3.932 4.013 -0.081 RESID 7 (K): CA 61.306 61.306 59.373 1.933 RESID 7 (K): CB 32.434 32.434 31.371 1.063 RESID 7 (K): H 8.972 8.972 7.841 1.131 RESID 8 (L): N 116.322 116.322 121.877 -5.555 RESID 8 (L): HA 4.190 4.190 4.137 0.053 RESID 8 (L): CA 58.290 58.290 57.764 0.526 RESID 8 (L): CB 42.759 42.759 41.138 1.621 RESID 8 (L): H 7.743 7.743 7.679 0.064 RESID 9 (I): N 119.138 119.138 119.225 -0.087 RESID 9 (I): HA 3.914 3.914 3.762 0.152 RESID 9 (I): CA 63.858 63.858 63.688 0.170 RESID 9 (I): CB 37.684 37.684 36.609 1.075 RESID 9 (I): H 8.239 8.239 8.851 -0.612 RESID 10 (R): N 120.186 120.186 121.104 -0.918 RESID 10 (R): HA 3.890 3.890 3.940 -0.050 RESID 10 (R): CA 61.668 61.668 59.852 1.816 RESID 10 (R): CB 29.394 29.394 30.304 -0.910 RESID 10 (R): H 9.291 9.291 8.645 0.646 RESID 11 (E): N 115.814 115.814 117.102 -1.288 RESID 11 (E): HA 4.201 4.201 4.200 0.001 RESID 11 (E): CA 60.286 60.286 58.642 1.643 RESID 11 (E): CB 29.814 29.814 28.895 0.919 RESID 11 (E): H 8.732 8.732 8.157 0.575 RESID 12 (K): N 122.969 122.969 121.259 1.710 RESID 12 (K): HA 4.223 4.223 4.116 0.107 RESID 12 (K): CA 60.217 60.217 58.565 1.652 RESID 12 (K): CB 32.898 32.898 32.046 0.852 RESID 12 (K): H 8.275 8.275 7.495 0.780 RESID 13 (K): N 116.324 116.324 115.764 0.560 RESID 13 (K): HA 4.312 4.312 4.336 -0.024 RESID 13 (K): CA 55.931 55.931 55.971 -0.040 RESID 13 (K): CB 31.753 31.753 32.534 -0.781 RESID 13 (K): H 7.800 7.800 7.588 0.212 RESID 14 (K): N 115.342 115.342 113.775 1.567 RESID 14 (K): HA 4.045 4.045 3.966 0.079 RESID 14 (K): CA 58.054 58.054 56.738 1.316 RESID 14 (K): CB 29.048 29.048 29.226 -0.178 RESID 14 (K): H 8.090 8.090 8.066 0.024 RESID 15 (I): N 118.356 118.356 120.547 -2.191 RESID 15 (I): HA 4.634 4.634 4.011 0.623 RESID 15 (I): CA 60.680 60.680 60.944 -0.264 RESID 15 (I): CB 41.559 41.559 38.703 2.856 RESID 15 (I): H 7.593 7.593 7.884 -0.291 RESID 16 (S): N 125.139 125.139 122.107 3.032 RESID 16 (S): HA 4.571 4.571 4.693 -0.122 RESID 16 (S): CA 57.781 57.781 57.654 0.127 RESID 16 (S): H 9.500 9.500 9.146 0.354 RESID 17 (Q): N 120.188 120.188 122.022 -1.834 RESID 17 (Q): HA 3.879 3.879 3.959 -0.080 RESID 17 (Q): CA 62.662 62.662 60.117 2.546 RESID 17 (Q): CB 29.744 29.744 28.211 1.533 RESID 17 (Q): H 9.575 9.575 8.979 0.596 RESID 18 (S): N 113.031 113.031 114.562 -1.531 RESID 18 (S): H 9.031 9.031 8.547 0.484 RESID 19 (E): N 124.044 124.044 120.963 3.081 RESID 19 (E): HA 4.182 4.182 4.115 0.067 RESID 19 (E): CA 59.409 59.409 59.309 0.100 RESID 19 (E): CB 30.439 30.439 29.657 0.782 RESID 19 (E): H 8.381 8.381 7.661 0.720 RESID 20 (L): N 120.001 120.001 116.822 3.179 RESID 20 (L): HA 4.099 4.099 4.459 -0.360 RESID 20 (L): CA 58.450 58.450 57.232 1.218 RESID 20 (L): H 8.340 8.340 7.440 0.900 RESID 21 (A): N 119.822 119.822 120.869 -1.047 RESID 21 (A): HA 3.596 3.596 3.946 -0.350 RESID 21 (A): CA 54.808 54.808 54.532 0.276 RESID 21 (A): CB 17.756 17.756 18.390 -0.634 RESID 21 (A): H 8.632 8.632 8.640 -0.008 RESID 22 (A): N 117.186 117.186 121.343 -4.157 RESID 22 (A): HA 4.282 4.282 4.043 0.239 RESID 22 (A): CA 55.532 55.532 54.637 0.895 RESID 22 (A): CB 18.553 18.553 18.377 0.176 RESID 22 (A): H 7.847 7.847 7.412 0.435 RESID 23 (L): N 118.505 118.505 117.977 0.528 RESID 23 (L): HA 4.051 4.051 3.894 0.157 RESID 23 (L): CA 58.127 58.127 56.714 1.413 RESID 23 (L): H 7.546 7.546 7.795 -0.249 RESID 24 (L): N 114.492 114.492 111.680 2.812 RESID 24 (L): HA 4.286 4.286 4.292 -0.006 RESID 24 (L): CA 55.694 55.694 54.895 0.799 RESID 24 (L): H 7.450 7.450 7.376 0.074 RESID 25 (E): N 114.844 114.844 114.850 -0.006 RESID 25 (E): HA 4.046 4.046 3.937 0.109 RESID 25 (E): CA 58.233 58.233 57.377 0.856 RESID 25 (E): CB 27.893 27.893 28.196 -0.303 RESID 25 (E): H 8.045 8.045 8.272 -0.227 RESID 26 (V): N 109.674 109.674 112.120 -2.446 RESID 26 (V): HA 4.770 4.770 4.453 0.317 RESID 26 (V): CA 58.343 58.343 59.162 -0.819 RESID 26 (V): H 8.012 8.012 7.224 0.788 RESID 27 (S): N 114.352 114.352 116.576 -2.224 RESID 27 (S): CB 63.110 63.110 63.676 -0.566 RESID 27 (S): H 8.672 8.672 8.277 0.395 RESID 28 (R): N 115.247 115.247 127.452 -12.205 RESID 28 (R): HA 3.759 3.759 4.003 -0.244 RESID 28 (R): CA 60.758 60.758 60.049 0.709 RESID 28 (R): CB 29.950 29.950 30.162 -0.212 RESID 28 (R): H 8.263 8.263 8.933 -0.670 RESID 29 (Q): N 117.283 117.283 116.373 0.910 RESID 29 (Q): HA 4.199 4.199 3.996 0.203 RESID 29 (Q): CA 60.013 60.013 59.079 0.934 RESID 29 (Q): CB 28.468 28.468 27.433 1.035 RESID 29 (Q): H 8.866 8.866 8.834 0.032 RESID 30 (T): N 119.955 119.955 114.901 5.054 RESID 30 (T): HA 4.454 4.454 4.012 0.442 RESID 30 (T): CA 68.781 68.781 65.508 3.272 RESID 30 (T): CB 67.567 67.567 67.995 -0.428 RESID 30 (T): H 8.168 8.168 7.949 0.219 RESID 31 (I): N 118.777 118.777 122.869 -4.092 RESID 31 (I): HA 3.799 3.799 3.642 0.157 RESID 31 (I): CA 61.929 61.929 64.000 -2.071 RESID 31 (I): CB 35.977 35.977 37.845 -1.868 RESID 31 (I): H 7.159 7.159 7.694 -0.535 RESID 32 (N): N 118.007 118.007 118.720 -0.713 RESID 32 (N): HA 4.371 4.371 4.418 -0.047 RESID 32 (N): CA 58.052 58.052 56.373 1.679 RESID 32 (N): CB 40.081 40.081 38.180 1.901 RESID 32 (N): H 8.692 8.692 8.249 0.443 RESID 33 (G): N 124.878 124.878 108.188 16.690 RESID 33 (G): H 8.688 8.688 8.246 0.442 RESID 34 (I): N 122.256 122.256 121.541 0.715 RESID 34 (I): HA 4.312 4.312 3.729 0.583 RESID 34 (I): CA 65.454 65.454 63.387 2.067 RESID 34 (I): CB 39.186 39.186 37.607 1.579 RESID 34 (I): H 8.244 8.244 8.510 -0.266 RESID 35 (E): N 120.621 120.621 119.037 1.584 RESID 35 (E): HA 4.314 4.314 4.072 0.242 RESID 35 (E): CA 60.592 60.592 59.294 1.298 RESID 35 (E): CB 29.752 29.752 28.997 0.755 RESID 35 (E): H 8.646 8.646 8.528 0.118 RESID 36 (K): N 115.927 115.927 116.532 -0.605 RESID 36 (K): HA 4.603 4.603 4.249 0.354 RESID 36 (K): CA 56.284 56.284 55.994 0.290 RESID 36 (K): CB 32.839 32.839 31.275 1.564 RESID 36 (K): H 8.125 8.125 8.026 0.099 RESID 37 (N): N 114.474 114.474 115.708 -1.234 RESID 37 (N): HA 4.734 4.734 4.580 0.154 RESID 37 (N): CA 55.434 55.434 54.594 0.840 RESID 37 (N): CB 37.804 37.804 37.645 0.159 RESID 37 (N): H 8.238 8.238 8.158 0.080 RESID 38 (K): N 115.022 115.022 118.057 -3.035 RESID 38 (K): HA 4.464 4.464 4.522 -0.058 RESID 38 (K): CA 56.614 56.614 58.619 -2.005 RESID 38 (K): CB 34.086 34.086 35.259 -1.173 RESID 38 (K): H 8.761 8.761 8.494 0.267 RESID 39 (Y): N 117.018 117.018 114.390 2.628 RESID 39 (Y): HA 4.710 4.710 4.658 0.052 RESID 39 (Y): CA 56.377 56.377 56.068 0.309 RESID 39 (Y): H 7.098 7.098 7.534 -0.436 RESID 40 (N): N 123.636 123.636 118.312 5.324 RESID 40 (N): CB 39.376 39.376 38.580 0.796 RESID 40 (N): H 8.904 8.904 8.474 0.430 RESID 41 (P): HA 3.890 3.890 4.465 -0.575 RESID 41 (P): CA 63.470 63.470 63.642 -0.172 RESID 41 (P): CB 32.461 32.461 31.855 0.606 RESID 42 (S): N 125.765 125.765 118.452 7.313 RESID 42 (S): HA 4.571 4.571 4.265 0.306 RESID 42 (S): CA 58.198 58.198 59.203 -1.005 RESID 42 (S): H 8.107 8.107 8.428 -0.321 RESID 43 (L): N 120.617 120.617 126.083 -5.466 RESID 43 (L): HA 4.014 4.014 4.029 -0.015 RESID 43 (L): CA 59.245 59.245 58.869 0.376 RESID 43 (L): H 9.322 9.322 8.868 0.454 RESID 44 (Q): N 115.972 115.972 118.673 -2.701 RESID 44 (Q): HA 3.735 3.735 4.115 -0.380 RESID 44 (Q): CA 60.872 60.872 58.905 1.967 RESID 44 (Q): CB 29.150 29.150 28.195 0.955 RESID 44 (Q): H 8.952 8.952 8.470 0.482 RESID 45 (L): N 119.443 119.443 120.424 -0.981 RESID 45 (L): HA 3.660 3.660 4.106 -0.446 RESID 45 (L): CA 54.862 54.862 57.673 -2.811 RESID 45 (L): H 8.129 8.129 7.867 0.262 RESID 46 (A): N 120.485 120.485 122.015 -1.530 RESID 46 (A): HA 4.060 4.060 4.117 -0.057 RESID 46 (A): CA 56.485 56.485 55.110 1.375 RESID 46 (A): CB 20.741 20.741 18.254 2.487 RESID 46 (A): H 8.531 8.531 9.031 -0.500 RESID 47 (L): N 116.554 116.554 118.807 -2.253 RESID 47 (L): HA 4.212 4.212 3.917 0.295 RESID 47 (L): CA 58.401 58.401 58.264 0.137 RESID 47 (L): H 8.761 8.761 8.875 -0.114 RESID 48 (K): N 121.029 121.029 119.186 1.843 RESID 48 (K): HA 3.681 3.681 4.188 -0.507 RESID 48 (K): CA 60.727 60.727 59.242 1.485 RESID 48 (K): H 8.068 8.068 7.372 0.696 RESID 49 (I): N 120.454 120.454 120.691 -0.237 RESID 49 (I): HA 3.674 3.674 4.061 -0.387 RESID 49 (I): CA 68.102 68.102 64.145 3.957 RESID 49 (I): H 8.822 8.822 8.309 0.513 RESID 50 (A): N 120.394 120.394 123.117 -2.723 RESID 50 (A): HA 4.113 4.113 3.961 0.152 RESID 50 (A): CA 56.296 56.296 55.818 0.478 RESID 50 (A): CB 18.932 18.932 17.471 1.461 RESID 50 (A): H 8.217 8.217 8.904 -0.687 RESID 51 (Y): N 117.083 117.083 117.916 -0.833 RESID 51 (Y): HA 4.371 4.371 4.045 0.326 RESID 51 (Y): CA 62.296 62.296 62.193 0.103 RESID 51 (Y): H 8.187 8.187 7.889 0.298 RESID 52 (Y): N 118.569 118.569 117.319 1.250 RESID 52 (Y): HA 4.309 4.309 4.369 -0.060 RESID 52 (Y): CA 63.752 63.752 61.395 2.357 RESID 52 (Y): H 9.091 9.091 7.523 1.568 RESID 53 (L): N 115.465 115.465 116.973 -1.508 RESID 53 (L): HA 4.582 4.582 4.360 0.222 RESID 53 (L): CA 55.136 55.136 55.880 -0.744 RESID 53 (L): H 8.443 8.443 8.456 -0.013 RESID 54 (N): N 122.105 122.105 115.628 6.477 RESID 54 (N): HA 4.450 4.450 4.402 0.048 RESID 54 (N): CA 54.655 54.655 54.816 -0.161 RESID 54 (N): CB 38.485 38.485 37.312 1.173 RESID 54 (N): H 8.099 8.099 7.838 0.261 RESID 55 (T): N 114.942 114.942 115.728 -0.786 RESID 55 (T): HA 5.014 5.014 4.640 0.374 RESID 55 (T): CA 60.889 60.889 59.851 1.038 RESID 55 (T): CB 75.500 75.500 71.178 4.322 RESID 55 (T): H 8.277 8.277 7.891 0.386 RESID 56 (P): HA 4.579 4.579 4.428 0.151 RESID 56 (P): CA 63.276 63.276 62.289 0.987 RESID 56 (P): CB 32.235 32.235 32.358 -0.123 RESID 57 (L): HA 4.171 4.171 4.115 0.056 RESID 57 (L): CA 60.622 60.622 58.095 2.527 RESID 58 (E): N 123.079 123.079 117.582 5.497 RESID 58 (E): HA 4.762 4.762 4.144 0.618 RESID 58 (E): CA 59.809 59.809 59.681 0.128 RESID 58 (E): H 9.387 9.387 8.722 0.665 RESID 59 (D): N 117.677 117.677 118.970 -1.293 RESID 59 (D): HA 4.590 4.590 4.458 0.132 RESID 59 (D): CA 56.625 56.625 56.910 -0.285 RESID 59 (D): CB 40.891 40.891 41.035 -0.144 RESID 59 (D): H 8.035 8.035 7.796 0.239 RESID 60 (I): N 119.506 119.506 113.608 5.898 RESID 60 (I): H 8.238 8.238 7.495 0.743 RESID 61 (F): N 115.913 115.913 121.018 -5.105 RESID 61 (F): H 8.548 8.548 8.672 -0.124 RESID 62 (Q): N 116.558 116.558 119.020 -2.462 RESID 62 (Q): H 8.808 8.808 7.981 0.827 RESID 63 (W): N 125.624 125.624 125.259 0.365 RESID 63 (W): H 9.515 9.515 8.996 0.519 RESID 64 (Q): N 127.215 127.215 120.383 6.832 RESID 64 (Q): CB 31.573 31.573 28.084 3.489 RESID 64 (Q): H 8.023 8.023 8.235 -0.212 RESID 65 (P): HA 4.710 4.710 4.434 0.276 RESID 65 (P): CA 62.800 62.800 63.366 -0.566 N HA C CA CB H RESID 3 (I): ----- 0.420 ----- 1.136 2.185 ----- RESID 4 (N): -1.501 ----- ----- ----- 0.984 0.647 RESID 6 (L): -2.748 -0.276 ----- 2.285 ----- -0.265 RESID 7 (K): -0.662 -0.081 ----- 1.933 1.063 1.131 RESID 8 (L): -5.555 0.053 ----- 0.526 1.621 0.064 RESID 9 (I): -0.087 0.152 ----- 0.170 1.075 -0.612 RESID 10 (R): -0.918 -0.050 ----- 1.816 -0.910 0.646 RESID 11 (E): -1.288 0.001 ----- 1.643 0.919 0.575 RESID 12 (K): 1.710 0.107 ----- 1.652 0.852 0.780 RESID 13 (K): 0.560 -0.024 ----- -0.040 -0.781 0.212 RESID 14 (K): 1.567 0.079 ----- 1.316 -0.178 0.024 RESID 15 (I): -2.191 0.623 ----- -0.264 2.856 -0.291 RESID 16 (S): 3.032 -0.122 ----- 0.127 ----- 0.354 RESID 17 (Q): -1.834 -0.080 ----- 2.546 1.533 0.596 RESID 18 (S): -1.531 ----- ----- ----- ----- 0.484 RESID 19 (E): 3.081 0.067 ----- 0.100 0.782 0.720 RESID 20 (L): 3.179 -0.360 ----- 1.218 ----- 0.900 RESID 21 (A): -1.047 -0.350 ----- 0.276 -0.634 -0.008 RESID 22 (A): -4.157 0.239 ----- 0.895 0.176 0.435 RESID 23 (L): 0.528 0.157 ----- 1.413 ----- -0.249 RESID 24 (L): 2.812 -0.006 ----- 0.799 ----- 0.074 RESID 25 (E): -0.006 0.109 ----- 0.856 -0.303 -0.227 RESID 26 (V): -2.446 0.317 ----- -0.819 ----- 0.788 RESID 27 (S): -2.224 ----- ----- ----- -0.566 0.395 RESID 28 (R): -12.205 -0.244 ----- 0.709 -0.212 -0.670 RESID 29 (Q): 0.910 0.203 ----- 0.934 1.035 0.032 RESID 30 (T): 5.054 0.442 ----- 3.272 -0.428 0.219 RESID 31 (I): -4.092 0.157 ----- -2.071 -1.868 -0.535 RESID 32 (N): -0.713 -0.047 ----- 1.679 1.901 0.443 RESID 33 (G): 16.690 ----- ----- ----- ----- 0.442 RESID 34 (I): 0.715 0.583 ----- 2.067 1.579 -0.266 RESID 35 (E): 1.584 0.242 ----- 1.298 0.755 0.118 RESID 36 (K): -0.605 0.354 ----- 0.290 1.564 0.099 RESID 37 (N): -1.234 0.154 ----- 0.840 0.159 0.080 RESID 38 (K): -3.035 -0.058 ----- -2.005 -1.173 0.267 RESID 39 (Y): 2.628 0.052 ----- 0.309 ----- -0.436 RESID 40 (N): 5.324 ----- ----- ----- 0.796 0.430 RESID 41 (P): ----- -0.575 ----- -0.172 0.606 ----- RESID 42 (S): 7.313 0.306 ----- -1.005 ----- -0.321 RESID 43 (L): -5.466 -0.015 ----- 0.376 ----- 0.454 RESID 44 (Q): -2.701 -0.380 ----- 1.967 0.955 0.482 RESID 45 (L): -0.981 -0.446 ----- -2.811 ----- 0.262 RESID 46 (A): -1.530 -0.057 ----- 1.375 2.487 -0.500 RESID 47 (L): -2.253 0.295 ----- 0.137 ----- -0.114 RESID 48 (K): 1.843 -0.507 ----- 1.485 ----- 0.696 RESID 49 (I): -0.237 -0.387 ----- 3.957 ----- 0.513 RESID 50 (A): -2.723 0.152 ----- 0.478 1.461 -0.687 RESID 51 (Y): -0.833 0.326 ----- 0.103 ----- 0.298 RESID 52 (Y): 1.250 -0.060 ----- 2.357 ----- 1.568 RESID 53 (L): -1.508 0.222 ----- -0.744 ----- -0.013 RESID 54 (N): 6.477 0.048 ----- -0.161 1.173 0.261 RESID 55 (T): -0.786 0.374 ----- 1.038 4.322 0.386 RESID 56 (P): ----- 0.151 ----- 0.987 -0.123 ----- RESID 57 (L): ----- 0.056 ----- 2.527 ----- ----- RESID 58 (E): 5.497 0.618 ----- 0.128 ----- 0.665 RESID 59 (D): -1.293 0.132 ----- -0.285 -0.144 0.239 RESID 60 (I): 5.898 ----- ----- ----- ----- 0.743 RESID 61 (F): -5.105 ----- ----- ----- ----- -0.124 RESID 62 (Q): -2.462 ----- ----- ----- ----- 0.827 RESID 63 (W): 0.365 ----- ----- ----- ----- 0.519 RESID 64 (Q): 6.832 ----- ----- ----- 3.489 -0.212 RESID 65 (P): ----- 0.276 ----- -0.566 ----- ----- DATA CS_STAT_INFO N RMS: 4.048 ppm Count: 58 Average Difference: -0.138 +/- 4.081 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 52 Average Difference: -0.064 +/- 0.277 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: 1.468 ppm Count: 52 Average Difference: -0.732 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.516 ppm Count: 38 Average Difference: -0.815 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 58 Average Difference: -0.245 +/- 0.472 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 121.059 1.964 RESID 2 (I): CB 39.932 39.932 38.557 1.375 RESID 2 (I): H 9.199 9.199 7.599 1.600 RESID 3 (I): HA 4.499 4.499 3.895 0.604 RESID 3 (I): CA 60.783 60.783 62.866 -2.083 RESID 3 (I): CB 39.555 39.555 38.381 1.174 RESID 4 (N): N 124.021 124.021 119.366 4.655 RESID 4 (N): CB 40.713 40.713 37.762 2.951 RESID 4 (N): H 9.123 9.123 9.338 -0.215 RESID 6 (L): N 120.649 120.649 123.161 -2.512 RESID 6 (L): HA 3.784 3.784 4.139 -0.355 RESID 6 (L): CA 60.599 60.599 58.052 2.547 RESID 6 (L): H 8.602 8.602 8.902 -0.300 RESID 7 (K): N 118.177 118.177 118.227 -0.050 RESID 7 (K): HA 3.932 3.932 3.964 -0.032 RESID 7 (K): CA 61.306 61.306 59.045 2.261 RESID 7 (K): CB 32.434 32.434 31.260 1.174 RESID 7 (K): H 8.972 8.972 8.031 0.941 RESID 8 (L): N 116.322 116.322 120.845 -4.523 RESID 8 (L): HA 4.190 4.190 4.292 -0.102 RESID 8 (L): CA 58.290 58.290 57.714 0.576 RESID 8 (L): CB 42.759 42.759 41.171 1.588 RESID 8 (L): H 7.743 7.743 7.793 -0.050 RESID 9 (I): N 119.138 119.138 119.136 0.002 RESID 9 (I): HA 3.914 3.914 3.686 0.228 RESID 9 (I): CA 63.858 63.858 64.025 -0.167 RESID 9 (I): CB 37.684 37.684 36.635 1.049 RESID 9 (I): H 8.239 8.239 8.434 -0.195 RESID 10 (R): N 120.186 120.186 120.576 -0.390 RESID 10 (R): HA 3.890 3.890 3.898 -0.008 RESID 10 (R): CA 61.668 61.668 60.135 1.533 RESID 10 (R): CB 29.394 29.394 30.400 -1.006 RESID 10 (R): H 9.291 9.291 7.993 1.298 RESID 11 (E): N 115.814 115.814 118.097 -2.283 RESID 11 (E): HA 4.201 4.201 4.140 0.061 RESID 11 (E): CA 60.286 60.286 58.773 1.513 RESID 11 (E): CB 29.814 29.814 29.166 0.648 RESID 11 (E): H 8.732 8.732 7.835 0.897 RESID 12 (K): N 122.969 122.969 119.942 3.027 RESID 12 (K): HA 4.223 4.223 4.062 0.161 RESID 12 (K): CA 60.217 60.217 58.354 1.863 RESID 12 (K): CB 32.898 32.898 32.325 0.573 RESID 12 (K): H 8.275 8.275 8.013 0.262 RESID 13 (K): N 116.324 116.324 114.541 1.783 RESID 13 (K): HA 4.312 4.312 4.286 0.026 RESID 13 (K): CA 55.931 55.931 56.083 -0.152 RESID 13 (K): CB 31.753 31.753 32.715 -0.962 RESID 13 (K): H 7.800 7.800 7.583 0.217 RESID 14 (K): N 115.342 115.342 116.156 -0.814 RESID 14 (K): HA 4.045 4.045 3.942 0.103 RESID 14 (K): CA 58.054 58.054 56.913 1.141 RESID 14 (K): CB 29.048 29.048 29.362 -0.314 RESID 14 (K): H 8.090 8.090 7.883 0.207 RESID 15 (I): N 118.356 118.356 120.771 -2.415 RESID 15 (I): HA 4.634 4.634 4.245 0.389 RESID 15 (I): CA 60.680 60.680 60.514 0.166 RESID 15 (I): CB 41.559 41.559 40.173 1.386 RESID 15 (I): H 7.593 7.593 7.986 -0.393 RESID 16 (S): N 125.139 125.139 121.597 3.542 RESID 16 (S): HA 4.571 4.571 4.540 0.031 RESID 16 (S): CA 57.781 57.781 57.904 -0.123 RESID 16 (S): H 9.500 9.500 9.242 0.258 RESID 17 (Q): N 120.188 120.188 124.017 -3.829 RESID 17 (Q): HA 3.879 3.879 4.000 -0.121 RESID 17 (Q): CA 62.662 62.662 59.424 3.238 RESID 17 (Q): CB 29.744 29.744 27.379 2.365 RESID 17 (Q): H 9.575 9.575 9.001 0.574 RESID 18 (S): N 113.031 113.031 116.583 -3.552 RESID 18 (S): H 9.031 9.031 7.772 1.259 RESID 19 (E): N 124.044 124.044 120.443 3.601 RESID 19 (E): HA 4.182 4.182 4.140 0.042 RESID 19 (E): CA 59.409 59.409 59.173 0.236 RESID 19 (E): CB 30.439 30.439 29.615 0.824 RESID 19 (E): H 8.381 8.381 7.871 0.510 RESID 20 (L): N 120.001 120.001 116.058 3.943 RESID 20 (L): HA 4.099 4.099 4.436 -0.337 RESID 20 (L): CA 58.450 58.450 55.552 2.898 RESID 20 (L): H 8.340 8.340 7.391 0.949 RESID 21 (A): N 119.822 119.822 123.117 -3.295 RESID 21 (A): HA 3.596 3.596 3.826 -0.230 RESID 21 (A): CA 54.808 54.808 55.169 -0.361 RESID 21 (A): CB 17.756 17.756 18.261 -0.504 RESID 21 (A): H 8.632 8.632 8.899 -0.267 RESID 22 (A): N 117.186 117.186 119.201 -2.015 RESID 22 (A): HA 4.282 4.282 4.055 0.227 RESID 22 (A): CA 55.532 55.532 54.136 1.396 RESID 22 (A): CB 18.553 18.553 18.392 0.161 RESID 22 (A): H 7.847 7.847 8.255 -0.408 RESID 23 (L): N 118.505 118.505 118.565 -0.060 RESID 23 (L): HA 4.051 4.051 3.956 0.095 RESID 23 (L): CA 58.127 58.127 57.318 0.809 RESID 23 (L): H 7.546 7.546 7.659 -0.113 RESID 24 (L): N 114.492 114.492 111.241 3.251 RESID 24 (L): HA 4.286 4.286 4.248 0.038 RESID 24 (L): CA 55.694 55.694 54.837 0.858 RESID 24 (L): H 7.450 7.450 7.345 0.105 RESID 25 (E): N 114.844 114.844 114.377 0.467 RESID 25 (E): HA 4.046 4.046 3.942 0.104 RESID 25 (E): CA 58.233 58.233 57.320 0.913 RESID 25 (E): CB 27.893 27.893 28.159 -0.266 RESID 25 (E): H 8.045 8.045 7.593 0.452 RESID 26 (V): N 109.674 109.674 112.172 -2.498 RESID 26 (V): HA 4.770 4.770 4.524 0.246 RESID 26 (V): CA 58.343 58.343 59.360 -1.017 RESID 26 (V): H 8.012 8.012 7.322 0.690 RESID 27 (S): N 114.352 114.352 115.974 -1.622 RESID 27 (S): CB 63.110 63.110 63.621 -0.511 RESID 27 (S): H 8.672 8.672 8.462 0.210 RESID 28 (R): N 115.247 115.247 126.765 -11.518 RESID 28 (R): HA 3.759 3.759 3.869 -0.110 RESID 28 (R): CA 60.758 60.758 60.217 0.541 RESID 28 (R): CB 29.950 29.950 30.061 -0.111 RESID 28 (R): H 8.263 8.263 8.974 -0.711 RESID 29 (Q): N 117.283 117.283 117.251 0.032 RESID 29 (Q): HA 4.199 4.199 4.123 0.076 RESID 29 (Q): CA 60.013 60.013 59.561 0.452 RESID 29 (Q): CB 28.468 28.468 27.790 0.678 RESID 29 (Q): H 8.866 8.866 8.918 -0.052 RESID 30 (T): N 119.955 119.955 114.224 5.731 RESID 30 (T): HA 4.454 4.454 4.035 0.419 RESID 30 (T): CA 68.781 68.781 65.572 3.209 RESID 30 (T): CB 67.567 67.567 68.005 -0.438 RESID 30 (T): H 8.168 8.168 7.942 0.226 RESID 31 (I): N 118.777 118.777 122.929 -4.152 RESID 31 (I): HA 3.799 3.799 3.623 0.176 RESID 31 (I): CA 61.929 61.929 63.884 -1.955 RESID 31 (I): CB 35.977 35.977 37.859 -1.882 RESID 31 (I): H 7.159 7.159 8.222 -1.063 RESID 32 (N): N 118.007 118.007 118.164 -0.157 RESID 32 (N): HA 4.371 4.371 4.371 -0.000 RESID 32 (N): CA 58.052 58.052 56.383 1.669 RESID 32 (N): CB 40.081 40.081 38.558 1.523 RESID 32 (N): H 8.692 8.692 8.908 -0.216 RESID 33 (G): N 124.878 124.878 107.866 17.012 RESID 33 (G): H 8.688 8.688 8.138 0.550 RESID 34 (I): N 122.256 122.256 121.429 0.827 RESID 34 (I): HA 4.312 4.312 3.742 0.570 RESID 34 (I): CA 65.454 65.454 63.868 1.586 RESID 34 (I): CB 39.186 39.186 37.828 1.358 RESID 34 (I): H 8.244 8.244 8.529 -0.285 RESID 35 (E): N 120.621 120.621 119.606 1.015 RESID 35 (E): HA 4.314 4.314 4.144 0.170 RESID 35 (E): CA 60.592 60.592 58.943 1.649 RESID 35 (E): CB 29.752 29.752 29.432 0.320 RESID 35 (E): H 8.646 8.646 8.497 0.149 RESID 36 (K): N 115.927 115.927 118.674 -2.747 RESID 36 (K): HA 4.603 4.603 4.220 0.383 RESID 36 (K): CA 56.284 56.284 55.948 0.336 RESID 36 (K): CB 32.839 32.839 31.116 1.723 RESID 36 (K): H 8.125 8.125 7.668 0.457 RESID 37 (N): N 114.474 114.474 116.230 -1.756 RESID 37 (N): HA 4.734 4.734 4.590 0.144 RESID 37 (N): CA 55.434 55.434 54.444 0.990 RESID 37 (N): CB 37.804 37.804 37.618 0.186 RESID 37 (N): H 8.238 8.238 8.121 0.117 RESID 38 (K): N 115.022 115.022 118.440 -3.418 RESID 38 (K): HA 4.464 4.464 4.521 -0.057 RESID 38 (K): CA 56.614 56.614 58.237 -1.623 RESID 38 (K): CB 34.086 34.086 34.824 -0.738 RESID 38 (K): H 8.761 8.761 8.451 0.310 RESID 39 (Y): N 117.018 117.018 114.039 2.979 RESID 39 (Y): HA 4.710 4.710 4.682 0.028 RESID 39 (Y): CA 56.377 56.377 55.948 0.429 RESID 39 (Y): H 7.098 7.098 7.450 -0.352 RESID 40 (N): N 123.636 123.636 119.690 3.946 RESID 40 (N): CB 39.376 39.376 38.878 0.498 RESID 40 (N): H 8.904 8.904 8.543 0.361 RESID 41 (P): HA 3.890 3.890 4.491 -0.601 RESID 41 (P): CA 63.470 63.470 63.151 0.319 RESID 41 (P): CB 32.461 32.461 32.198 0.263 RESID 42 (S): N 125.765 125.765 117.690 8.075 RESID 42 (S): HA 4.571 4.571 4.345 0.226 RESID 42 (S): CA 58.198 58.198 58.928 -0.730 RESID 42 (S): H 8.107 8.107 8.328 -0.221 RESID 43 (L): N 120.617 120.617 125.861 -5.244 RESID 43 (L): HA 4.014 4.014 4.015 -0.001 RESID 43 (L): CA 59.245 59.245 59.048 0.197 RESID 43 (L): H 9.322 9.322 8.919 0.403 RESID 44 (Q): N 115.972 115.972 118.515 -2.543 RESID 44 (Q): HA 3.735 3.735 4.089 -0.354 RESID 44 (Q): CA 60.872 60.872 58.839 2.033 RESID 44 (Q): CB 29.150 29.150 27.704 1.446 RESID 44 (Q): H 8.952 8.952 8.466 0.486 RESID 45 (L): N 119.443 119.443 120.238 -0.795 RESID 45 (L): HA 3.660 3.660 4.113 -0.453 RESID 45 (L): CA 54.862 54.862 57.351 -2.489 RESID 45 (L): H 8.129 8.129 7.807 0.322 RESID 46 (A): N 120.485 120.485 121.743 -1.258 RESID 46 (A): HA 4.060 4.060 3.964 0.096 RESID 46 (A): CA 56.485 56.485 55.288 1.197 RESID 46 (A): CB 20.741 20.741 18.722 2.019 RESID 46 (A): H 8.531 8.531 8.923 -0.392 RESID 47 (L): N 116.554 116.554 116.391 0.163 RESID 47 (L): HA 4.212 4.212 4.135 0.077 RESID 47 (L): CA 58.401 58.401 58.462 -0.061 RESID 47 (L): H 8.761 8.761 8.591 0.170 RESID 48 (K): N 121.029 121.029 118.976 2.053 RESID 48 (K): HA 3.681 3.681 4.153 -0.472 RESID 48 (K): CA 60.727 60.727 58.938 1.789 RESID 48 (K): H 8.068 8.068 7.659 0.409 RESID 49 (I): N 120.454 120.454 119.458 0.996 RESID 49 (I): HA 3.674 3.674 3.914 -0.240 RESID 49 (I): CA 68.102 68.102 64.191 3.911 RESID 49 (I): H 8.822 8.822 7.432 1.390 RESID 50 (A): N 120.394 120.394 123.081 -2.687 RESID 50 (A): HA 4.113 4.113 3.971 0.142 RESID 50 (A): CA 56.296 56.296 55.429 0.867 RESID 50 (A): CB 18.932 18.932 17.758 1.174 RESID 50 (A): H 8.217 8.217 9.009 -0.792 RESID 51 (Y): N 117.083 117.083 117.506 -0.423 RESID 51 (Y): HA 4.371 4.371 4.171 0.200 RESID 51 (Y): CA 62.296 62.296 62.364 -0.068 RESID 51 (Y): H 8.187 8.187 7.879 0.308 RESID 52 (Y): N 118.569 118.569 117.442 1.127 RESID 52 (Y): HA 4.309 4.309 4.308 0.001 RESID 52 (Y): CA 63.752 63.752 61.304 2.447 RESID 52 (Y): H 9.091 9.091 8.002 1.089 RESID 53 (L): N 115.465 115.465 118.595 -3.130 RESID 53 (L): HA 4.582 4.582 4.284 0.298 RESID 53 (L): CA 55.136 55.136 55.353 -0.217 RESID 53 (L): H 8.443 8.443 8.178 0.265 RESID 54 (N): N 122.105 122.105 114.441 7.664 RESID 54 (N): HA 4.450 4.450 4.433 0.017 RESID 54 (N): CA 54.655 54.655 54.998 -0.343 RESID 54 (N): CB 38.485 38.485 36.473 2.012 RESID 54 (N): H 8.099 8.099 8.126 -0.027 RESID 55 (T): N 114.942 114.942 115.015 -0.073 RESID 55 (T): HA 5.014 5.014 4.475 0.539 RESID 55 (T): CA 60.889 60.889 59.394 1.495 RESID 55 (T): CB 75.500 75.500 70.816 4.684 RESID 55 (T): H 8.277 8.277 7.962 0.315 RESID 56 (P): HA 4.579 4.579 3.161 1.418 RESID 56 (P): CA 63.276 63.276 61.745 1.532 RESID 56 (P): CB 32.235 32.235 32.370 -0.134 RESID 57 (L): HA 4.171 4.171 3.925 0.246 RESID 57 (L): CA 60.622 60.622 58.218 2.404 RESID 58 (E): N 123.079 123.079 115.655 7.424 RESID 58 (E): HA 4.762 4.762 4.093 0.669 RESID 58 (E): CA 59.809 59.809 59.080 0.729 RESID 58 (E): H 9.387 9.387 8.346 1.041 RESID 59 (D): N 117.677 117.677 117.732 -0.055 RESID 59 (D): HA 4.590 4.590 4.449 0.141 RESID 59 (D): CA 56.625 56.625 56.203 0.422 RESID 59 (D): CB 40.891 40.891 41.188 -0.297 RESID 59 (D): H 8.035 8.035 7.738 0.297 RESID 60 (I): N 119.506 119.506 113.470 6.036 RESID 60 (I): H 8.238 8.238 7.282 0.956 RESID 61 (F): N 115.913 115.913 122.810 -6.897 RESID 61 (F): H 8.548 8.548 8.270 0.278 RESID 62 (Q): N 116.558 116.558 120.242 -3.684 RESID 62 (Q): H 8.808 8.808 7.381 1.427 RESID 63 (W): N 125.624 125.624 119.076 6.548 RESID 63 (W): H 9.515 9.515 7.045 2.470 RESID 64 (Q): N 127.215 127.215 117.979 9.236 RESID 64 (Q): CB 31.573 31.573 27.276 4.296 RESID 64 (Q): H 8.023 8.023 8.455 -0.432 RESID 65 (P): HA 4.710 4.710 4.441 0.269 RESID 65 (P): CA 62.800 62.800 63.247 -0.447 N HA C CA CB H RESID 3 (I): ----- 0.604 ----- -2.083 1.174 ----- RESID 4 (N): 4.655 ----- ----- ----- 2.951 -0.215 RESID 6 (L): -2.512 -0.355 ----- 2.547 ----- -0.300 RESID 7 (K): -0.050 -0.032 ----- 2.261 1.174 0.941 RESID 8 (L): -4.523 -0.102 ----- 0.576 1.588 -0.050 RESID 9 (I): 0.002 0.228 ----- -0.167 1.049 -0.195 RESID 10 (R): -0.390 -0.008 ----- 1.533 -1.006 1.298 RESID 11 (E): -2.283 0.061 ----- 1.513 0.648 0.897 RESID 12 (K): 3.027 0.161 ----- 1.863 0.573 0.262 RESID 13 (K): 1.783 0.026 ----- -0.152 -0.962 0.217 RESID 14 (K): -0.814 0.103 ----- 1.141 -0.314 0.207 RESID 15 (I): -2.415 0.389 ----- 0.166 1.386 -0.393 RESID 16 (S): 3.542 0.031 ----- -0.123 ----- 0.258 RESID 17 (Q): -3.829 -0.121 ----- 3.238 2.365 0.574 RESID 18 (S): -3.552 ----- ----- ----- ----- 1.259 RESID 19 (E): 3.601 0.042 ----- 0.236 0.824 0.510 RESID 20 (L): 3.943 -0.337 ----- 2.898 ----- 0.949 RESID 21 (A): -3.295 -0.230 ----- -0.361 -0.504 -0.267 RESID 22 (A): -2.015 0.227 ----- 1.396 0.161 -0.408 RESID 23 (L): -0.060 0.095 ----- 0.809 ----- -0.113 RESID 24 (L): 3.251 0.038 ----- 0.858 ----- 0.105 RESID 25 (E): 0.467 0.104 ----- 0.913 -0.266 0.452 RESID 26 (V): -2.498 0.246 ----- -1.017 ----- 0.690 RESID 27 (S): -1.622 ----- ----- ----- -0.511 0.210 RESID 28 (R): -11.518 -0.110 ----- 0.541 -0.111 -0.711 RESID 29 (Q): 0.032 0.076 ----- 0.452 0.678 -0.052 RESID 30 (T): 5.731 0.419 ----- 3.209 -0.438 0.226 RESID 31 (I): -4.152 0.176 ----- -1.955 -1.882 -1.063 RESID 32 (N): -0.157 -0.000 ----- 1.669 1.523 -0.216 RESID 33 (G): 17.012 ----- ----- ----- ----- 0.550 RESID 34 (I): 0.827 0.570 ----- 1.586 1.358 -0.285 RESID 35 (E): 1.015 0.170 ----- 1.649 0.320 0.149 RESID 36 (K): -2.747 0.383 ----- 0.336 1.723 0.457 RESID 37 (N): -1.756 0.144 ----- 0.990 0.186 0.117 RESID 38 (K): -3.418 -0.057 ----- -1.623 -0.738 0.310 RESID 39 (Y): 2.979 0.028 ----- 0.429 ----- -0.352 RESID 40 (N): 3.946 ----- ----- ----- 0.498 0.361 RESID 41 (P): ----- -0.601 ----- 0.319 0.263 ----- RESID 42 (S): 8.075 0.226 ----- -0.730 ----- -0.221 RESID 43 (L): -5.244 -0.001 ----- 0.197 ----- 0.403 RESID 44 (Q): -2.543 -0.354 ----- 2.033 1.446 0.486 RESID 45 (L): -0.795 -0.453 ----- -2.489 ----- 0.322 RESID 46 (A): -1.258 0.096 ----- 1.197 2.019 -0.392 RESID 47 (L): 0.163 0.077 ----- -0.061 ----- 0.170 RESID 48 (K): 2.053 -0.472 ----- 1.789 ----- 0.409 RESID 49 (I): 0.996 -0.240 ----- 3.911 ----- 1.390 RESID 50 (A): -2.687 0.142 ----- 0.867 1.174 -0.792 RESID 51 (Y): -0.423 0.200 ----- -0.068 ----- 0.308 RESID 52 (Y): 1.127 0.001 ----- 2.447 ----- 1.089 RESID 53 (L): -3.130 0.298 ----- -0.217 ----- 0.265 RESID 54 (N): 7.664 0.017 ----- -0.343 2.012 -0.027 RESID 55 (T): -0.073 0.539 ----- 1.495 4.684 0.315 RESID 56 (P): ----- 1.418 ----- 1.532 -0.134 ----- RESID 57 (L): ----- 0.246 ----- 2.404 ----- ----- RESID 58 (E): 7.424 0.669 ----- 0.729 ----- 1.041 RESID 59 (D): -0.055 0.141 ----- 0.422 -0.297 0.297 RESID 60 (I): 6.036 ----- ----- ----- ----- 0.956 RESID 61 (F): -6.897 ----- ----- ----- ----- 0.278 RESID 62 (Q): -3.684 ----- ----- ----- ----- 1.427 RESID 63 (W): 6.548 ----- ----- ----- ----- 2.470 RESID 64 (Q): 9.236 ----- ----- ----- 4.296 -0.432 RESID 65 (P): ----- 0.269 ----- -0.447 ----- ----- DATA CS_STAT_INFO N RMS: 4.481 ppm Count: 58 Average Difference: -0.460 +/- 4.497 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 52 Average Difference: -0.100 +/- 0.325 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: 1.555 ppm Count: 52 Average Difference: -0.775 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 1.564 ppm Count: 38 Average Difference: -0.797 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 58 Average Difference: -0.306 +/- 0.638 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 122.014 1.009 RESID 2 (I): CB 39.932 39.932 37.218 2.714 RESID 2 (I): H 9.199 9.199 7.788 1.411 RESID 3 (I): HA 4.499 4.499 3.395 1.104 RESID 3 (I): CA 60.783 60.783 64.247 -3.464 RESID 3 (I): CB 39.555 39.555 36.488 3.067 RESID 4 (N): N 124.021 124.021 116.394 7.627 RESID 4 (N): CB 40.713 40.713 37.764 2.949 RESID 4 (N): H 9.123 9.123 8.881 0.242 RESID 6 (L): N 120.649 120.649 122.922 -2.273 RESID 6 (L): HA 3.784 3.784 4.096 -0.312 RESID 6 (L): CA 60.599 60.599 57.894 2.705 RESID 6 (L): H 8.602 8.602 8.857 -0.255 RESID 7 (K): N 118.177 118.177 119.373 -1.196 RESID 7 (K): HA 3.932 3.932 3.901 0.031 RESID 7 (K): CA 61.306 61.306 59.373 1.933 RESID 7 (K): CB 32.434 32.434 31.133 1.301 RESID 7 (K): H 8.972 8.972 7.845 1.127 RESID 8 (L): N 116.322 116.322 121.414 -5.092 RESID 8 (L): HA 4.190 4.190 4.156 0.034 RESID 8 (L): CA 58.290 58.290 57.708 0.582 RESID 8 (L): CB 42.759 42.759 40.688 2.071 RESID 8 (L): H 7.743 7.743 7.820 -0.077 RESID 9 (I): N 119.138 119.138 119.434 -0.296 RESID 9 (I): HA 3.914 3.914 3.645 0.269 RESID 9 (I): CA 63.858 63.858 64.059 -0.201 RESID 9 (I): CB 37.684 37.684 36.423 1.261 RESID 9 (I): H 8.239 8.239 8.529 -0.290 RESID 10 (R): N 120.186 120.186 120.830 -0.644 RESID 10 (R): HA 3.890 3.890 3.900 -0.010 RESID 10 (R): CA 61.668 61.668 60.047 1.621 RESID 10 (R): CB 29.394 29.394 30.339 -0.945 RESID 10 (R): H 9.291 9.291 8.486 0.805 RESID 11 (E): N 115.814 115.814 119.754 -3.940 RESID 11 (E): HA 4.201 4.201 4.078 0.123 RESID 11 (E): CA 60.286 60.286 59.265 1.021 RESID 11 (E): CB 29.814 29.814 28.832 0.982 RESID 11 (E): H 8.732 8.732 8.622 0.110 RESID 12 (K): N 122.969 122.969 120.152 2.817 RESID 12 (K): HA 4.223 4.223 4.110 0.113 RESID 12 (K): CA 60.217 60.217 58.820 1.397 RESID 12 (K): CB 32.898 32.898 32.427 0.471 RESID 12 (K): H 8.275 8.275 8.493 -0.218 RESID 13 (K): N 116.324 116.324 116.033 0.291 RESID 13 (K): HA 4.312 4.312 4.303 0.009 RESID 13 (K): CA 55.931 55.931 56.276 -0.345 RESID 13 (K): CB 31.753 31.753 33.037 -1.284 RESID 13 (K): H 7.800 7.800 7.681 0.119 RESID 14 (K): N 115.342 115.342 117.278 -1.936 RESID 14 (K): HA 4.045 4.045 3.938 0.107 RESID 14 (K): CA 58.054 58.054 56.948 1.106 RESID 14 (K): CB 29.048 29.048 29.555 -0.507 RESID 14 (K): H 8.090 8.090 7.960 0.130 RESID 15 (I): N 118.356 118.356 120.630 -2.274 RESID 15 (I): HA 4.634 4.634 4.384 0.250 RESID 15 (I): CA 60.680 60.680 59.139 1.541 RESID 15 (I): CB 41.559 41.559 41.871 -0.312 RESID 15 (I): H 7.593 7.593 8.274 -0.681 RESID 16 (S): N 125.139 125.139 121.466 3.673 RESID 16 (S): HA 4.571 4.571 4.364 0.207 RESID 16 (S): CA 57.781 57.781 58.324 -0.543 RESID 16 (S): H 9.500 9.500 8.464 1.036 RESID 17 (Q): N 120.188 120.188 122.676 -2.488 RESID 17 (Q): HA 3.879 3.879 3.993 -0.114 RESID 17 (Q): CA 62.662 62.662 59.017 3.646 RESID 17 (Q): CB 29.744 29.744 28.028 1.716 RESID 17 (Q): H 9.575 9.575 8.844 0.731 RESID 18 (S): N 113.031 113.031 116.169 -3.138 RESID 18 (S): H 9.031 9.031 8.537 0.494 RESID 19 (E): N 124.044 124.044 120.002 4.042 RESID 19 (E): HA 4.182 4.182 4.128 0.054 RESID 19 (E): CA 59.409 59.409 59.582 -0.173 RESID 19 (E): CB 30.439 30.439 29.020 1.419 RESID 19 (E): H 8.381 8.381 8.716 -0.335 RESID 20 (L): N 120.001 120.001 115.697 4.304 RESID 20 (L): HA 4.099 4.099 4.365 -0.266 RESID 20 (L): CA 58.450 58.450 57.531 0.919 RESID 20 (L): H 8.340 8.340 7.431 0.909 RESID 21 (A): N 119.822 119.822 121.309 -1.487 RESID 21 (A): HA 3.596 3.596 4.079 -0.483 RESID 21 (A): CA 54.808 54.808 54.481 0.327 RESID 21 (A): CB 17.756 17.756 18.267 -0.510 RESID 21 (A): H 8.632 8.632 7.779 0.853 RESID 22 (A): N 117.186 117.186 121.497 -4.311 RESID 22 (A): HA 4.282 4.282 4.057 0.225 RESID 22 (A): CA 55.532 55.532 54.811 0.721 RESID 22 (A): CB 18.553 18.553 18.608 -0.055 RESID 22 (A): H 7.847 7.847 8.159 -0.312 RESID 23 (L): N 118.505 118.505 117.301 1.204 RESID 23 (L): HA 4.051 4.051 3.940 0.111 RESID 23 (L): CA 58.127 58.127 55.684 2.443 RESID 23 (L): H 7.546 7.546 7.830 -0.284 RESID 24 (L): N 114.492 114.492 113.449 1.043 RESID 24 (L): HA 4.286 4.286 4.299 -0.013 RESID 24 (L): CA 55.694 55.694 54.796 0.898 RESID 24 (L): H 7.450 7.450 7.353 0.097 RESID 25 (E): N 114.844 114.844 114.908 -0.064 RESID 25 (E): HA 4.046 4.046 3.987 0.059 RESID 25 (E): CA 58.233 58.233 57.009 1.224 RESID 25 (E): CB 27.893 27.893 28.051 -0.158 RESID 25 (E): H 8.045 8.045 8.379 -0.334 RESID 26 (V): N 109.674 109.674 111.236 -1.562 RESID 26 (V): HA 4.770 4.770 4.377 0.393 RESID 26 (V): CA 58.343 58.343 59.342 -0.999 RESID 26 (V): H 8.012 8.012 7.345 0.667 RESID 27 (S): N 114.352 114.352 117.472 -3.120 RESID 27 (S): CB 63.110 63.110 63.678 -0.568 RESID 27 (S): H 8.672 8.672 8.505 0.167 RESID 28 (R): N 115.247 115.247 128.532 -13.285 RESID 28 (R): HA 3.759 3.759 3.929 -0.170 RESID 28 (R): CA 60.758 60.758 60.279 0.478 RESID 28 (R): CB 29.950 29.950 30.319 -0.368 RESID 28 (R): H 8.263 8.263 8.972 -0.709 RESID 29 (Q): N 117.283 117.283 116.118 1.165 RESID 29 (Q): HA 4.199 4.199 3.970 0.229 RESID 29 (Q): CA 60.013 60.013 59.108 0.905 RESID 29 (Q): CB 28.468 28.468 27.513 0.955 RESID 29 (Q): H 8.866 8.866 8.890 -0.024 RESID 30 (T): N 119.955 119.955 116.436 3.519 RESID 30 (T): HA 4.454 4.454 4.030 0.424 RESID 30 (T): CA 68.781 68.781 65.357 3.424 RESID 30 (T): CB 67.567 67.567 68.217 -0.650 RESID 30 (T): H 8.168 8.168 7.365 0.803 RESID 31 (I): N 118.777 118.777 123.510 -4.733 RESID 31 (I): HA 3.799 3.799 3.740 0.059 RESID 31 (I): CA 61.929 61.929 63.323 -1.394 RESID 31 (I): CB 35.977 35.977 37.115 -1.138 RESID 31 (I): H 7.159 7.159 7.724 -0.565 RESID 32 (N): N 118.007 118.007 119.114 -1.107 RESID 32 (N): HA 4.371 4.371 4.466 -0.095 RESID 32 (N): CA 58.052 58.052 57.311 0.741 RESID 32 (N): CB 40.081 40.081 38.104 1.977 RESID 32 (N): H 8.692 8.692 9.068 -0.376 RESID 33 (G): N 124.878 124.878 108.889 15.989 RESID 33 (G): H 8.688 8.688 8.387 0.301 RESID 34 (I): N 122.256 122.256 120.977 1.279 RESID 34 (I): HA 4.312 4.312 3.877 0.435 RESID 34 (I): CA 65.454 65.454 64.186 1.268 RESID 34 (I): CB 39.186 39.186 38.103 1.083 RESID 34 (I): H 8.244 8.244 8.507 -0.263 RESID 35 (E): N 120.621 120.621 120.431 0.190 RESID 35 (E): HA 4.314 4.314 4.356 -0.042 RESID 35 (E): CA 60.592 60.592 58.833 1.759 RESID 35 (E): CB 29.752 29.752 29.597 0.155 RESID 35 (E): H 8.646 8.646 8.559 0.087 RESID 36 (K): N 115.927 115.927 119.644 -3.717 RESID 36 (K): HA 4.603 4.603 4.183 0.420 RESID 36 (K): CA 56.284 56.284 56.436 -0.152 RESID 36 (K): CB 32.839 32.839 31.336 1.503 RESID 36 (K): H 8.125 8.125 7.908 0.217 RESID 37 (N): N 114.474 114.474 116.153 -1.679 RESID 37 (N): HA 4.734 4.734 4.615 0.119 RESID 37 (N): CA 55.434 55.434 54.190 1.244 RESID 37 (N): CB 37.804 37.804 37.448 0.356 RESID 37 (N): H 8.238 8.238 8.623 -0.385 RESID 38 (K): N 115.022 115.022 118.226 -3.204 RESID 38 (K): HA 4.464 4.464 4.586 -0.122 RESID 38 (K): CA 56.614 56.614 57.855 -1.240 RESID 38 (K): CB 34.086 34.086 35.352 -1.266 RESID 38 (K): H 8.761 8.761 8.599 0.162 RESID 39 (Y): N 117.018 117.018 115.258 1.760 RESID 39 (Y): HA 4.710 4.710 4.628 0.082 RESID 39 (Y): CA 56.377 56.377 56.066 0.311 RESID 39 (Y): H 7.098 7.098 8.298 -1.200 RESID 40 (N): N 123.636 123.636 119.795 3.841 RESID 40 (N): CB 39.376 39.376 39.133 0.243 RESID 40 (N): H 8.904 8.904 8.213 0.691 RESID 41 (P): HA 3.890 3.890 3.937 -0.047 RESID 41 (P): CA 63.470 63.470 63.152 0.318 RESID 41 (P): CB 32.461 32.461 31.927 0.534 RESID 42 (S): N 125.765 125.765 118.646 7.119 RESID 42 (S): HA 4.571 4.571 4.355 0.216 RESID 42 (S): CA 58.198 58.198 58.288 -0.090 RESID 42 (S): H 8.107 8.107 8.665 -0.558 RESID 43 (L): N 120.617 120.617 124.928 -4.311 RESID 43 (L): HA 4.014 4.014 4.042 -0.028 RESID 43 (L): CA 59.245 59.245 58.667 0.578 RESID 43 (L): H 9.322 9.322 8.863 0.459 RESID 44 (Q): N 115.972 115.972 118.151 -2.179 RESID 44 (Q): HA 3.735 3.735 4.015 -0.280 RESID 44 (Q): CA 60.872 60.872 59.262 1.610 RESID 44 (Q): CB 29.150 29.150 27.994 1.156 RESID 44 (Q): H 8.952 8.952 8.328 0.624 RESID 45 (L): N 119.443 119.443 120.224 -0.781 RESID 45 (L): HA 3.660 3.660 4.095 -0.435 RESID 45 (L): CA 54.862 54.862 57.746 -2.884 RESID 45 (L): H 8.129 8.129 7.886 0.243 RESID 46 (A): N 120.485 120.485 121.927 -1.442 RESID 46 (A): HA 4.060 4.060 4.044 0.016 RESID 46 (A): CA 56.485 56.485 55.006 1.479 RESID 46 (A): CB 20.741 20.741 18.103 2.638 RESID 46 (A): H 8.531 8.531 8.955 -0.424 RESID 47 (L): N 116.554 116.554 118.550 -1.996 RESID 47 (L): HA 4.212 4.212 3.929 0.283 RESID 47 (L): CA 58.401 58.401 58.294 0.107 RESID 47 (L): H 8.761 8.761 8.745 0.016 RESID 48 (K): N 121.029 121.029 118.674 2.355 RESID 48 (K): HA 3.681 3.681 4.123 -0.442 RESID 48 (K): CA 60.727 60.727 59.472 1.255 RESID 48 (K): H 8.068 8.068 7.466 0.602 RESID 49 (I): N 120.454 120.454 120.677 -0.223 RESID 49 (I): HA 3.674 3.674 3.909 -0.235 RESID 49 (I): CA 68.102 68.102 64.853 3.249 RESID 49 (I): H 8.822 8.822 7.932 0.890 RESID 50 (A): N 120.394 120.394 123.771 -3.377 RESID 50 (A): HA 4.113 4.113 3.930 0.183 RESID 50 (A): CA 56.296 56.296 55.383 0.913 RESID 50 (A): CB 18.932 18.932 18.042 0.890 RESID 50 (A): H 8.217 8.217 8.961 -0.744 RESID 51 (Y): N 117.083 117.083 117.518 -0.435 RESID 51 (Y): HA 4.371 4.371 4.058 0.313 RESID 51 (Y): CA 62.296 62.296 62.279 0.017 RESID 51 (Y): H 8.187 8.187 7.778 0.409 RESID 52 (Y): N 118.569 118.569 117.643 0.926 RESID 52 (Y): HA 4.309 4.309 4.370 -0.061 RESID 52 (Y): CA 63.752 63.752 61.534 2.218 RESID 52 (Y): H 9.091 9.091 7.651 1.440 RESID 53 (L): N 115.465 115.465 118.356 -2.891 RESID 53 (L): HA 4.582 4.582 4.281 0.301 RESID 53 (L): CA 55.136 55.136 55.732 -0.596 RESID 53 (L): H 8.443 8.443 8.591 -0.148 RESID 54 (N): N 122.105 122.105 114.966 7.139 RESID 54 (N): HA 4.450 4.450 4.452 -0.002 RESID 54 (N): CA 54.655 54.655 54.925 -0.270 RESID 54 (N): CB 38.485 38.485 36.985 1.500 RESID 54 (N): H 8.099 8.099 8.079 0.020 RESID 55 (T): N 114.942 114.942 114.872 0.070 RESID 55 (T): HA 5.014 5.014 4.629 0.385 RESID 55 (T): CA 60.889 60.889 60.345 0.544 RESID 55 (T): CB 75.500 75.500 71.168 4.332 RESID 55 (T): H 8.277 8.277 8.408 -0.131 RESID 56 (P): HA 4.579 4.579 3.829 0.750 RESID 56 (P): CA 63.276 63.276 62.321 0.956 RESID 56 (P): CB 32.235 32.235 32.470 -0.235 RESID 57 (L): HA 4.171 4.171 3.966 0.205 RESID 57 (L): CA 60.622 60.622 58.294 2.328 RESID 58 (E): N 123.079 123.079 116.334 6.745 RESID 58 (E): HA 4.762 4.762 4.085 0.677 RESID 58 (E): CA 59.809 59.809 58.580 1.229 RESID 58 (E): H 9.387 9.387 8.428 0.959 RESID 59 (D): N 117.677 117.677 119.497 -1.820 RESID 59 (D): HA 4.590 4.590 4.464 0.126 RESID 59 (D): CA 56.625 56.625 55.687 0.938 RESID 59 (D): CB 40.891 40.891 41.280 -0.389 RESID 59 (D): H 8.035 8.035 8.047 -0.012 RESID 60 (I): N 119.506 119.506 112.945 6.561 RESID 60 (I): H 8.238 8.238 7.255 0.983 RESID 61 (F): N 115.913 115.913 124.095 -8.182 RESID 61 (F): H 8.548 8.548 8.421 0.127 RESID 62 (Q): N 116.558 116.558 122.687 -6.129 RESID 62 (Q): H 8.808 8.808 7.644 1.164 RESID 63 (W): N 125.624 125.624 124.817 0.807 RESID 63 (W): H 9.515 9.515 8.960 0.555 RESID 64 (Q): N 127.215 127.215 118.540 8.675 RESID 64 (Q): CB 31.573 31.573 27.335 4.238 RESID 64 (Q): H 8.023 8.023 8.183 -0.160 RESID 65 (P): HA 4.710 4.710 4.330 0.380 RESID 65 (P): CA 62.800 62.800 63.212 -0.412 N HA C CA CB H RESID 3 (I): ----- 1.104 ----- -3.464 3.067 ----- RESID 4 (N): 7.627 ----- ----- ----- 2.949 0.242 RESID 6 (L): -2.273 -0.312 ----- 2.705 ----- -0.255 RESID 7 (K): -1.196 0.031 ----- 1.933 1.301 1.127 RESID 8 (L): -5.092 0.034 ----- 0.582 2.071 -0.077 RESID 9 (I): -0.296 0.269 ----- -0.201 1.261 -0.290 RESID 10 (R): -0.644 -0.010 ----- 1.621 -0.945 0.805 RESID 11 (E): -3.940 0.123 ----- 1.021 0.982 0.110 RESID 12 (K): 2.817 0.113 ----- 1.397 0.471 -0.218 RESID 13 (K): 0.291 0.009 ----- -0.345 -1.284 0.119 RESID 14 (K): -1.936 0.107 ----- 1.106 -0.507 0.130 RESID 15 (I): -2.274 0.250 ----- 1.541 -0.312 -0.681 RESID 16 (S): 3.673 0.207 ----- -0.543 ----- 1.036 RESID 17 (Q): -2.488 -0.114 ----- 3.646 1.716 0.731 RESID 18 (S): -3.138 ----- ----- ----- ----- 0.494 RESID 19 (E): 4.042 0.054 ----- -0.173 1.419 -0.335 RESID 20 (L): 4.304 -0.266 ----- 0.919 ----- 0.909 RESID 21 (A): -1.487 -0.483 ----- 0.327 -0.510 0.853 RESID 22 (A): -4.311 0.225 ----- 0.721 -0.055 -0.312 RESID 23 (L): 1.204 0.111 ----- 2.443 ----- -0.284 RESID 24 (L): 1.043 -0.013 ----- 0.898 ----- 0.097 RESID 25 (E): -0.064 0.059 ----- 1.224 -0.158 -0.334 RESID 26 (V): -1.562 0.393 ----- -0.999 ----- 0.667 RESID 27 (S): -3.120 ----- ----- ----- -0.568 0.167 RESID 28 (R): -13.285 -0.170 ----- 0.478 -0.368 -0.709 RESID 29 (Q): 1.165 0.229 ----- 0.905 0.955 -0.024 RESID 30 (T): 3.519 0.424 ----- 3.424 -0.650 0.803 RESID 31 (I): -4.733 0.059 ----- -1.394 -1.138 -0.565 RESID 32 (N): -1.107 -0.095 ----- 0.741 1.977 -0.376 RESID 33 (G): 15.989 ----- ----- ----- ----- 0.301 RESID 34 (I): 1.279 0.435 ----- 1.268 1.083 -0.263 RESID 35 (E): 0.190 -0.042 ----- 1.759 0.155 0.087 RESID 36 (K): -3.717 0.420 ----- -0.152 1.503 0.217 RESID 37 (N): -1.679 0.119 ----- 1.244 0.356 -0.385 RESID 38 (K): -3.204 -0.122 ----- -1.240 -1.266 0.162 RESID 39 (Y): 1.760 0.082 ----- 0.311 ----- -1.200 RESID 40 (N): 3.841 ----- ----- ----- 0.243 0.691 RESID 41 (P): ----- -0.047 ----- 0.318 0.534 ----- RESID 42 (S): 7.119 0.216 ----- -0.090 ----- -0.558 RESID 43 (L): -4.311 -0.028 ----- 0.578 ----- 0.459 RESID 44 (Q): -2.179 -0.280 ----- 1.610 1.156 0.624 RESID 45 (L): -0.781 -0.435 ----- -2.884 ----- 0.243 RESID 46 (A): -1.442 0.016 ----- 1.479 2.638 -0.424 RESID 47 (L): -1.996 0.283 ----- 0.107 ----- 0.016 RESID 48 (K): 2.355 -0.442 ----- 1.255 ----- 0.602 RESID 49 (I): -0.223 -0.235 ----- 3.249 ----- 0.890 RESID 50 (A): -3.377 0.183 ----- 0.913 0.890 -0.744 RESID 51 (Y): -0.435 0.313 ----- 0.017 ----- 0.409 RESID 52 (Y): 0.926 -0.061 ----- 2.218 ----- 1.440 RESID 53 (L): -2.891 0.301 ----- -0.596 ----- -0.148 RESID 54 (N): 7.139 -0.002 ----- -0.270 1.500 0.020 RESID 55 (T): 0.070 0.385 ----- 0.544 4.332 -0.131 RESID 56 (P): ----- 0.750 ----- 0.956 -0.235 ----- RESID 57 (L): ----- 0.205 ----- 2.328 ----- ----- RESID 58 (E): 6.745 0.677 ----- 1.229 ----- 0.959 RESID 59 (D): -1.820 0.126 ----- 0.938 -0.389 -0.012 RESID 60 (I): 6.561 ----- ----- ----- ----- 0.983 RESID 61 (F): -8.182 ----- ----- ----- ----- 0.127 RESID 62 (Q): -6.129 ----- ----- ----- ----- 1.164 RESID 63 (W): 0.807 ----- ----- ----- ----- 0.555 RESID 64 (Q): 8.675 ----- ----- ----- 4.238 -0.160 RESID 65 (P): ----- 0.380 ----- -0.412 ----- ----- DATA CS_STAT_INFO N RMS: 4.493 ppm Count: 58 Average Difference: 0.020 +/- 4.532 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 52 Average Difference: -0.106 +/- 0.294 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: 1.528 ppm Count: 52 Average Difference: -0.715 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 1.648 ppm Count: 38 Average Difference: -0.819 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 58 Average Difference: -0.193 +/- 0.584 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 121.684 1.339 RESID 2 (I): CB 39.932 39.932 38.692 1.240 RESID 2 (I): H 9.199 9.199 8.584 0.615 RESID 3 (I): HA 4.499 4.499 4.194 0.305 RESID 3 (I): CA 60.783 60.783 60.124 0.659 RESID 3 (I): CB 39.555 39.555 36.563 2.992 RESID 4 (N): N 124.021 124.021 125.058 -1.037 RESID 4 (N): CB 40.713 40.713 40.893 -0.180 RESID 4 (N): H 9.123 9.123 8.588 0.535 RESID 6 (L): N 120.649 120.649 123.678 -3.029 RESID 6 (L): HA 3.784 3.784 4.033 -0.249 RESID 6 (L): CA 60.599 60.599 58.540 2.059 RESID 6 (L): H 8.602 8.602 9.866 -1.264 RESID 7 (K): N 118.177 118.177 118.094 0.083 RESID 7 (K): HA 3.932 3.932 3.948 -0.016 RESID 7 (K): CA 61.306 61.306 59.472 1.834 RESID 7 (K): CB 32.434 32.434 31.541 0.893 RESID 7 (K): H 8.972 8.972 7.924 1.048 RESID 8 (L): N 116.322 116.322 120.106 -3.784 RESID 8 (L): HA 4.190 4.190 4.162 0.028 RESID 8 (L): CA 58.290 58.290 57.636 0.654 RESID 8 (L): CB 42.759 42.759 41.373 1.386 RESID 8 (L): H 7.743 7.743 7.449 0.294 RESID 9 (I): N 119.138 119.138 117.975 1.163 RESID 9 (I): HA 3.914 3.914 3.732 0.182 RESID 9 (I): CA 63.858 63.858 63.185 0.673 RESID 9 (I): CB 37.684 37.684 36.803 0.881 RESID 9 (I): H 8.239 8.239 7.328 0.911 RESID 10 (R): N 120.186 120.186 120.472 -0.286 RESID 10 (R): HA 3.890 3.890 3.924 -0.034 RESID 10 (R): CA 61.668 61.668 59.821 1.847 RESID 10 (R): CB 29.394 29.394 30.426 -1.032 RESID 10 (R): H 9.291 9.291 8.804 0.487 RESID 11 (E): N 115.814 115.814 117.409 -1.595 RESID 11 (E): HA 4.201 4.201 4.078 0.123 RESID 11 (E): CA 60.286 60.286 59.118 1.168 RESID 11 (E): CB 29.814 29.814 28.793 1.021 RESID 11 (E): H 8.732 8.732 7.917 0.815 RESID 12 (K): N 122.969 122.969 119.988 2.981 RESID 12 (K): HA 4.223 4.223 4.145 0.078 RESID 12 (K): CA 60.217 60.217 58.412 1.805 RESID 12 (K): CB 32.898 32.898 31.946 0.952 RESID 12 (K): H 8.275 8.275 7.812 0.463 RESID 13 (K): N 116.324 116.324 115.970 0.354 RESID 13 (K): HA 4.312 4.312 4.407 -0.095 RESID 13 (K): CA 55.931 55.931 55.547 0.384 RESID 13 (K): CB 31.753 31.753 32.538 -0.785 RESID 13 (K): H 7.800 7.800 7.551 0.249 RESID 14 (K): N 115.342 115.342 115.456 -0.114 RESID 14 (K): HA 4.045 4.045 3.938 0.107 RESID 14 (K): CA 58.054 58.054 56.910 1.144 RESID 14 (K): CB 29.048 29.048 29.296 -0.248 RESID 14 (K): H 8.090 8.090 7.790 0.300 RESID 15 (I): N 118.356 118.356 120.597 -2.241 RESID 15 (I): HA 4.634 4.634 4.092 0.542 RESID 15 (I): CA 60.680 60.680 61.792 -1.112 RESID 15 (I): CB 41.559 41.559 39.359 2.200 RESID 15 (I): H 7.593 7.593 7.397 0.196 RESID 16 (S): N 125.139 125.139 124.388 0.751 RESID 16 (S): HA 4.571 4.571 4.711 -0.140 RESID 16 (S): CA 57.781 57.781 57.464 0.317 RESID 16 (S): H 9.500 9.500 9.685 -0.185 RESID 17 (Q): N 120.188 120.188 121.183 -0.995 RESID 17 (Q): HA 3.879 3.879 4.048 -0.169 RESID 17 (Q): CA 62.662 62.662 59.550 3.112 RESID 17 (Q): CB 29.744 29.744 28.005 1.739 RESID 17 (Q): H 9.575 9.575 8.934 0.641 RESID 18 (S): N 113.031 113.031 113.959 -0.928 RESID 18 (S): H 9.031 9.031 8.411 0.620 RESID 19 (E): N 124.044 124.044 121.367 2.677 RESID 19 (E): HA 4.182 4.182 4.130 0.052 RESID 19 (E): CA 59.409 59.409 59.048 0.361 RESID 19 (E): CB 30.439 30.439 29.633 0.806 RESID 19 (E): H 8.381 8.381 7.674 0.707 RESID 20 (L): N 120.001 120.001 116.927 3.074 RESID 20 (L): HA 4.099 4.099 4.248 -0.149 RESID 20 (L): CA 58.450 58.450 57.166 1.284 RESID 20 (L): H 8.340 8.340 7.304 1.036 RESID 21 (A): N 119.822 119.822 122.116 -2.294 RESID 21 (A): HA 3.596 3.596 3.823 -0.227 RESID 21 (A): CA 54.808 54.808 54.984 -0.176 RESID 21 (A): CB 17.756 17.756 18.031 -0.275 RESID 21 (A): H 8.632 8.632 7.759 0.873 RESID 22 (A): N 117.186 117.186 119.314 -2.128 RESID 22 (A): HA 4.282 4.282 4.061 0.221 RESID 22 (A): CA 55.532 55.532 54.118 1.413 RESID 22 (A): CB 18.553 18.553 18.468 0.085 RESID 22 (A): H 7.847 7.847 8.373 -0.526 RESID 23 (L): N 118.505 118.505 117.575 0.930 RESID 23 (L): HA 4.051 4.051 3.977 0.074 RESID 23 (L): CA 58.127 58.127 56.803 1.324 RESID 23 (L): H 7.546 7.546 7.428 0.118 RESID 24 (L): N 114.492 114.492 111.016 3.476 RESID 24 (L): HA 4.286 4.286 4.362 -0.076 RESID 24 (L): CA 55.694 55.694 54.912 0.782 RESID 24 (L): H 7.450 7.450 7.316 0.134 RESID 25 (E): N 114.844 114.844 114.440 0.404 RESID 25 (E): HA 4.046 4.046 3.947 0.099 RESID 25 (E): CA 58.233 58.233 56.965 1.268 RESID 25 (E): CB 27.893 27.893 27.556 0.337 RESID 25 (E): H 8.045 8.045 7.621 0.424 RESID 26 (V): N 109.674 109.674 110.673 -0.999 RESID 26 (V): HA 4.770 4.770 4.463 0.307 RESID 26 (V): CA 58.343 58.343 59.587 -1.244 RESID 26 (V): H 8.012 8.012 7.373 0.639 RESID 27 (S): N 114.352 114.352 117.078 -2.726 RESID 27 (S): CB 63.110 63.110 64.067 -0.956 RESID 27 (S): H 8.672 8.672 8.328 0.344 RESID 28 (R): N 115.247 115.247 126.152 -10.905 RESID 28 (R): HA 3.759 3.759 3.948 -0.189 RESID 28 (R): CA 60.758 60.758 60.094 0.663 RESID 28 (R): CB 29.950 29.950 30.128 -0.178 RESID 28 (R): H 8.263 8.263 8.965 -0.702 RESID 29 (Q): N 117.283 117.283 117.415 -0.132 RESID 29 (Q): HA 4.199 4.199 4.306 -0.107 RESID 29 (Q): CA 60.013 60.013 59.369 0.644 RESID 29 (Q): CB 28.468 28.468 27.837 0.631 RESID 29 (Q): H 8.866 8.866 8.906 -0.040 RESID 30 (T): N 119.955 119.955 113.750 6.205 RESID 30 (T): HA 4.454 4.454 4.063 0.391 RESID 30 (T): CA 68.781 68.781 65.309 3.472 RESID 30 (T): CB 67.567 67.567 68.115 -0.548 RESID 30 (T): H 8.168 8.168 8.053 0.115 RESID 31 (I): N 118.777 118.777 124.013 -5.236 RESID 31 (I): HA 3.799 3.799 3.656 0.143 RESID 31 (I): CA 61.929 61.929 63.383 -1.454 RESID 31 (I): CB 35.977 35.977 37.395 -1.418 RESID 31 (I): H 7.159 7.159 8.358 -1.199 RESID 32 (N): N 118.007 118.007 118.396 -0.389 RESID 32 (N): HA 4.371 4.371 4.412 -0.041 RESID 32 (N): CA 58.052 58.052 56.261 1.791 RESID 32 (N): CB 40.081 40.081 38.077 2.005 RESID 32 (N): H 8.692 8.692 8.895 -0.203 RESID 33 (G): N 124.878 124.878 108.863 16.015 RESID 33 (G): H 8.688 8.688 7.920 0.768 RESID 34 (I): N 122.256 122.256 122.389 -0.133 RESID 34 (I): HA 4.312 4.312 3.717 0.595 RESID 34 (I): CA 65.454 65.454 63.747 1.707 RESID 34 (I): CB 39.186 39.186 37.630 1.556 RESID 34 (I): H 8.244 8.244 8.573 -0.329 RESID 35 (E): N 120.621 120.621 119.436 1.185 RESID 35 (E): HA 4.314 4.314 4.164 0.150 RESID 35 (E): CA 60.592 60.592 58.565 2.027 RESID 35 (E): CB 29.752 29.752 29.357 0.395 RESID 35 (E): H 8.646 8.646 8.149 0.497 RESID 36 (K): N 115.927 115.927 119.271 -3.344 RESID 36 (K): HA 4.603 4.603 4.210 0.393 RESID 36 (K): CA 56.284 56.284 55.871 0.413 RESID 36 (K): CB 32.839 32.839 31.292 1.547 RESID 36 (K): H 8.125 8.125 7.243 0.882 RESID 37 (N): N 114.474 114.474 116.072 -1.598 RESID 37 (N): HA 4.734 4.734 4.583 0.151 RESID 37 (N): CA 55.434 55.434 54.446 0.988 RESID 37 (N): CB 37.804 37.804 37.615 0.189 RESID 37 (N): H 8.238 8.238 8.085 0.153 RESID 38 (K): N 115.022 115.022 117.804 -2.782 RESID 38 (K): HA 4.464 4.464 4.466 -0.002 RESID 38 (K): CA 56.614 56.614 58.428 -1.814 RESID 38 (K): CB 34.086 34.086 35.599 -1.513 RESID 38 (K): H 8.761 8.761 8.492 0.269 RESID 39 (Y): N 117.018 117.018 114.728 2.290 RESID 39 (Y): HA 4.710 4.710 4.635 0.075 RESID 39 (Y): CA 56.377 56.377 56.034 0.343 RESID 39 (Y): H 7.098 7.098 7.473 -0.375 RESID 40 (N): N 123.636 123.636 119.406 4.230 RESID 40 (N): CB 39.376 39.376 40.331 -0.955 RESID 40 (N): H 8.904 8.904 8.711 0.193 RESID 41 (P): HA 3.890 3.890 4.587 -0.697 RESID 41 (P): CA 63.470 63.470 63.136 0.334 RESID 41 (P): CB 32.461 32.461 32.308 0.153 RESID 42 (S): N 125.765 125.765 116.552 9.213 RESID 42 (S): HA 4.571 4.571 4.292 0.279 RESID 42 (S): CA 58.198 58.198 58.115 0.083 RESID 42 (S): H 8.107 8.107 8.229 -0.122 RESID 43 (L): N 120.617 120.617 125.221 -4.604 RESID 43 (L): HA 4.014 4.014 3.996 0.018 RESID 43 (L): CA 59.245 59.245 58.983 0.262 RESID 43 (L): H 9.322 9.322 8.822 0.500 RESID 44 (Q): N 115.972 115.972 118.424 -2.452 RESID 44 (Q): HA 3.735 3.735 4.097 -0.362 RESID 44 (Q): CA 60.872 60.872 58.856 2.016 RESID 44 (Q): CB 29.150 29.150 27.739 1.411 RESID 44 (Q): H 8.952 8.952 8.364 0.588 RESID 45 (L): N 119.443 119.443 120.780 -1.337 RESID 45 (L): HA 3.660 3.660 4.122 -0.462 RESID 45 (L): CA 54.862 54.862 57.453 -2.591 RESID 45 (L): H 8.129 8.129 7.909 0.220 RESID 46 (A): N 120.485 120.485 121.358 -0.873 RESID 46 (A): HA 4.060 4.060 4.124 -0.064 RESID 46 (A): CA 56.485 56.485 54.900 1.585 RESID 46 (A): CB 20.741 20.741 18.193 2.548 RESID 46 (A): H 8.531 8.531 8.991 -0.460 RESID 47 (L): N 116.554 116.554 119.908 -3.354 RESID 47 (L): HA 4.212 4.212 4.027 0.185 RESID 47 (L): CA 58.401 58.401 58.459 -0.058 RESID 47 (L): H 8.761 8.761 8.699 0.062 RESID 48 (K): N 121.029 121.029 118.850 2.179 RESID 48 (K): HA 3.681 3.681 4.017 -0.336 RESID 48 (K): CA 60.727 60.727 59.868 0.859 RESID 48 (K): H 8.068 8.068 7.521 0.547 RESID 49 (I): N 120.454 120.454 120.622 -0.168 RESID 49 (I): HA 3.674 3.674 3.937 -0.263 RESID 49 (I): CA 68.102 68.102 64.177 3.925 RESID 49 (I): H 8.822 8.822 7.373 1.449 RESID 50 (A): N 120.394 120.394 123.123 -2.729 RESID 50 (A): HA 4.113 4.113 4.005 0.108 RESID 50 (A): CA 56.296 56.296 55.514 0.782 RESID 50 (A): CB 18.932 18.932 17.715 1.218 RESID 50 (A): H 8.217 8.217 9.066 -0.849 RESID 51 (Y): N 117.083 117.083 119.726 -2.643 RESID 51 (Y): HA 4.371 4.371 3.998 0.373 RESID 51 (Y): CA 62.296 62.296 62.313 -0.017 RESID 51 (Y): H 8.187 8.187 8.364 -0.177 RESID 52 (Y): N 118.569 118.569 116.937 1.632 RESID 52 (Y): HA 4.309 4.309 4.246 0.063 RESID 52 (Y): CA 63.752 63.752 61.008 2.744 RESID 52 (Y): H 9.091 9.091 7.628 1.463 RESID 53 (L): N 115.465 115.465 118.674 -3.209 RESID 53 (L): HA 4.582 4.582 4.253 0.329 RESID 53 (L): CA 55.136 55.136 55.456 -0.320 RESID 53 (L): H 8.443 8.443 8.479 -0.036 RESID 54 (N): N 122.105 122.105 113.719 8.386 RESID 54 (N): HA 4.450 4.450 4.355 0.095 RESID 54 (N): CA 54.655 54.655 54.902 -0.247 RESID 54 (N): CB 38.485 38.485 37.229 1.256 RESID 54 (N): H 8.099 8.099 7.639 0.460 RESID 55 (T): N 114.942 114.942 114.565 0.377 RESID 55 (T): HA 5.014 5.014 4.628 0.386 RESID 55 (T): CA 60.889 60.889 60.238 0.651 RESID 55 (T): CB 75.500 75.500 71.225 4.275 RESID 55 (T): H 8.277 8.277 8.154 0.123 RESID 56 (P): HA 4.579 4.579 4.631 -0.052 RESID 56 (P): CA 63.276 63.276 62.008 1.268 RESID 56 (P): CB 32.235 32.235 32.798 -0.563 RESID 57 (L): HA 4.171 4.171 4.079 0.092 RESID 57 (L): CA 60.622 60.622 58.300 2.322 RESID 58 (E): N 123.079 123.079 115.925 7.154 RESID 58 (E): HA 4.762 4.762 4.102 0.660 RESID 58 (E): CA 59.809 59.809 59.002 0.807 RESID 58 (E): H 9.387 9.387 8.757 0.630 RESID 59 (D): N 117.677 117.677 118.695 -1.018 RESID 59 (D): HA 4.590 4.590 4.546 0.044 RESID 59 (D): CA 56.625 56.625 56.340 0.285 RESID 59 (D): CB 40.891 40.891 41.333 -0.442 RESID 59 (D): H 8.035 8.035 8.013 0.022 RESID 60 (I): N 119.506 119.506 114.009 5.497 RESID 60 (I): H 8.238 8.238 7.432 0.806 RESID 61 (F): N 115.913 115.913 122.140 -6.227 RESID 61 (F): H 8.548 8.548 8.255 0.292 RESID 62 (Q): N 116.558 116.558 122.517 -5.959 RESID 62 (Q): H 8.808 8.808 7.627 1.181 RESID 63 (W): N 125.624 125.624 122.397 3.227 RESID 63 (W): H 9.515 9.515 8.591 0.924 RESID 64 (Q): N 127.215 127.215 115.637 11.578 RESID 64 (Q): CB 31.573 31.573 27.733 3.840 RESID 64 (Q): H 8.023 8.023 8.544 -0.521 RESID 65 (P): HA 4.710 4.710 4.444 0.266 RESID 65 (P): CA 62.800 62.800 62.692 0.108 N HA C CA CB H RESID 3 (I): ----- 0.305 ----- 0.659 2.992 ----- RESID 4 (N): -1.037 ----- ----- ----- -0.180 0.535 RESID 6 (L): -3.029 -0.249 ----- 2.059 ----- -1.264 RESID 7 (K): 0.083 -0.016 ----- 1.834 0.893 1.048 RESID 8 (L): -3.784 0.028 ----- 0.654 1.386 0.294 RESID 9 (I): 1.163 0.182 ----- 0.673 0.881 0.911 RESID 10 (R): -0.286 -0.034 ----- 1.847 -1.032 0.487 RESID 11 (E): -1.595 0.123 ----- 1.168 1.021 0.815 RESID 12 (K): 2.981 0.078 ----- 1.805 0.952 0.463 RESID 13 (K): 0.354 -0.095 ----- 0.384 -0.785 0.249 RESID 14 (K): -0.114 0.107 ----- 1.144 -0.248 0.300 RESID 15 (I): -2.241 0.542 ----- -1.112 2.200 0.196 RESID 16 (S): 0.751 -0.140 ----- 0.317 ----- -0.185 RESID 17 (Q): -0.995 -0.169 ----- 3.112 1.739 0.641 RESID 18 (S): -0.928 ----- ----- ----- ----- 0.620 RESID 19 (E): 2.677 0.052 ----- 0.361 0.806 0.707 RESID 20 (L): 3.074 -0.149 ----- 1.284 ----- 1.036 RESID 21 (A): -2.294 -0.227 ----- -0.176 -0.275 0.873 RESID 22 (A): -2.128 0.221 ----- 1.413 0.085 -0.526 RESID 23 (L): 0.930 0.074 ----- 1.324 ----- 0.118 RESID 24 (L): 3.476 -0.076 ----- 0.782 ----- 0.134 RESID 25 (E): 0.404 0.099 ----- 1.268 0.337 0.424 RESID 26 (V): -0.999 0.307 ----- -1.244 ----- 0.639 RESID 27 (S): -2.726 ----- ----- ----- -0.956 0.344 RESID 28 (R): -10.905 -0.189 ----- 0.663 -0.178 -0.702 RESID 29 (Q): -0.132 -0.107 ----- 0.644 0.631 -0.040 RESID 30 (T): 6.205 0.391 ----- 3.472 -0.548 0.115 RESID 31 (I): -5.236 0.143 ----- -1.454 -1.418 -1.199 RESID 32 (N): -0.389 -0.041 ----- 1.791 2.005 -0.203 RESID 33 (G): 16.015 ----- ----- ----- ----- 0.768 RESID 34 (I): -0.133 0.595 ----- 1.707 1.556 -0.329 RESID 35 (E): 1.185 0.150 ----- 2.027 0.395 0.497 RESID 36 (K): -3.344 0.393 ----- 0.413 1.547 0.882 RESID 37 (N): -1.598 0.151 ----- 0.988 0.189 0.153 RESID 38 (K): -2.782 -0.002 ----- -1.814 -1.513 0.269 RESID 39 (Y): 2.290 0.075 ----- 0.343 ----- -0.375 RESID 40 (N): 4.230 ----- ----- ----- -0.955 0.193 RESID 41 (P): ----- -0.697 ----- 0.334 0.153 ----- RESID 42 (S): 9.213 0.279 ----- 0.083 ----- -0.122 RESID 43 (L): -4.604 0.018 ----- 0.262 ----- 0.500 RESID 44 (Q): -2.452 -0.362 ----- 2.016 1.411 0.588 RESID 45 (L): -1.337 -0.462 ----- -2.591 ----- 0.220 RESID 46 (A): -0.873 -0.064 ----- 1.585 2.548 -0.460 RESID 47 (L): -3.354 0.185 ----- -0.058 ----- 0.062 RESID 48 (K): 2.179 -0.336 ----- 0.859 ----- 0.547 RESID 49 (I): -0.168 -0.263 ----- 3.925 ----- 1.449 RESID 50 (A): -2.729 0.108 ----- 0.782 1.218 -0.849 RESID 51 (Y): -2.643 0.373 ----- -0.017 ----- -0.177 RESID 52 (Y): 1.632 0.063 ----- 2.744 ----- 1.463 RESID 53 (L): -3.209 0.329 ----- -0.320 ----- -0.036 RESID 54 (N): 8.386 0.095 ----- -0.247 1.256 0.460 RESID 55 (T): 0.377 0.386 ----- 0.651 4.275 0.123 RESID 56 (P): ----- -0.052 ----- 1.268 -0.563 ----- RESID 57 (L): ----- 0.092 ----- 2.322 ----- ----- RESID 58 (E): 7.154 0.660 ----- 0.807 ----- 0.630 RESID 59 (D): -1.018 0.044 ----- 0.285 -0.442 0.022 RESID 60 (I): 5.497 ----- ----- ----- ----- 0.806 RESID 61 (F): -6.227 ----- ----- ----- ----- 0.292 RESID 62 (Q): -5.959 ----- ----- ----- ----- 1.181 RESID 63 (W): 3.227 ----- ----- ----- ----- 0.924 RESID 64 (Q): 11.578 ----- ----- ----- 3.840 -0.521 RESID 65 (P): ----- 0.266 ----- 0.108 ----- ----- DATA CS_STAT_INFO N RMS: 4.379 ppm Count: 58 Average Difference: -0.261 +/- 4.409 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 52 Average Difference: -0.061 +/- 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: 1.485 ppm Count: 52 Average Difference: -0.830 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.517 ppm Count: 38 Average Difference: -0.696 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 58 Average Difference: -0.286 +/- 0.578 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 121.986 1.037 RESID 2 (I): CB 39.932 39.932 38.698 1.234 RESID 2 (I): H 9.199 9.199 8.468 0.731 RESID 3 (I): HA 4.499 4.499 3.622 0.877 RESID 3 (I): CA 60.783 60.783 63.141 -2.358 RESID 3 (I): CB 39.555 39.555 38.568 0.987 RESID 4 (N): N 124.021 124.021 116.334 7.687 RESID 4 (N): CB 40.713 40.713 38.026 2.688 RESID 4 (N): H 9.123 9.123 9.347 -0.224 RESID 6 (L): N 120.649 120.649 123.674 -3.025 RESID 6 (L): HA 3.784 3.784 4.140 -0.356 RESID 6 (L): CA 60.599 60.599 58.658 1.941 RESID 6 (L): H 8.602 8.602 9.231 -0.629 RESID 7 (K): N 118.177 118.177 117.817 0.360 RESID 7 (K): HA 3.932 3.932 4.065 -0.133 RESID 7 (K): CA 61.306 61.306 59.099 2.207 RESID 7 (K): CB 32.434 32.434 31.356 1.078 RESID 7 (K): H 8.972 8.972 8.463 0.509 RESID 8 (L): N 116.322 116.322 120.646 -4.324 RESID 8 (L): HA 4.190 4.190 4.130 0.060 RESID 8 (L): CA 58.290 58.290 57.251 1.039 RESID 8 (L): CB 42.759 42.759 40.671 2.088 RESID 8 (L): H 7.743 7.743 7.859 -0.116 RESID 9 (I): N 119.138 119.138 120.555 -1.417 RESID 9 (I): HA 3.914 3.914 3.721 0.193 RESID 9 (I): CA 63.858 63.858 63.944 -0.086 RESID 9 (I): CB 37.684 37.684 36.543 1.141 RESID 9 (I): H 8.239 8.239 8.581 -0.342 RESID 10 (R): N 120.186 120.186 119.386 0.800 RESID 10 (R): HA 3.890 3.890 3.923 -0.033 RESID 10 (R): CA 61.668 61.668 60.228 1.440 RESID 10 (R): CB 29.394 29.394 30.198 -0.804 RESID 10 (R): H 9.291 9.291 8.507 0.784 RESID 11 (E): N 115.814 115.814 118.207 -2.393 RESID 11 (E): HA 4.201 4.201 4.078 0.123 RESID 11 (E): CA 60.286 60.286 58.931 1.355 RESID 11 (E): CB 29.814 29.814 28.927 0.887 RESID 11 (E): H 8.732 8.732 7.834 0.898 RESID 12 (K): N 122.969 122.969 121.040 1.929 RESID 12 (K): HA 4.223 4.223 4.140 0.083 RESID 12 (K): CA 60.217 60.217 58.485 1.732 RESID 12 (K): CB 32.898 32.898 32.249 0.649 RESID 12 (K): H 8.275 8.275 7.598 0.677 RESID 13 (K): N 116.324 116.324 115.817 0.507 RESID 13 (K): HA 4.312 4.312 4.385 -0.073 RESID 13 (K): CA 55.931 55.931 55.670 0.261 RESID 13 (K): CB 31.753 31.753 32.317 -0.564 RESID 13 (K): H 7.800 7.800 7.555 0.245 RESID 14 (K): N 115.342 115.342 114.370 0.972 RESID 14 (K): HA 4.045 4.045 3.925 0.120 RESID 14 (K): CA 58.054 58.054 56.878 1.176 RESID 14 (K): CB 29.048 29.048 29.204 -0.156 RESID 14 (K): H 8.090 8.090 7.770 0.320 RESID 15 (I): N 118.356 118.356 121.159 -2.803 RESID 15 (I): HA 4.634 4.634 4.063 0.571 RESID 15 (I): CA 60.680 60.680 61.215 -0.535 RESID 15 (I): CB 41.559 41.559 38.862 2.697 RESID 15 (I): H 7.593 7.593 7.884 -0.291 RESID 16 (S): N 125.139 125.139 123.354 1.785 RESID 16 (S): HA 4.571 4.571 4.408 0.163 RESID 16 (S): CA 57.781 57.781 58.086 -0.305 RESID 16 (S): H 9.500 9.500 8.495 1.005 RESID 17 (Q): N 120.188 120.188 121.443 -1.255 RESID 17 (Q): HA 3.879 3.879 3.977 -0.098 RESID 17 (Q): CA 62.662 62.662 59.525 3.138 RESID 17 (Q): CB 29.744 29.744 28.602 1.142 RESID 17 (Q): H 9.575 9.575 8.879 0.696 RESID 18 (S): N 113.031 113.031 114.693 -1.662 RESID 18 (S): H 9.031 9.031 8.332 0.699 RESID 19 (E): N 124.044 124.044 120.428 3.616 RESID 19 (E): HA 4.182 4.182 4.075 0.107 RESID 19 (E): CA 59.409 59.409 58.955 0.454 RESID 19 (E): CB 30.439 30.439 29.020 1.419 RESID 19 (E): H 8.381 8.381 8.426 -0.045 RESID 20 (L): N 120.001 120.001 116.529 3.472 RESID 20 (L): HA 4.099 4.099 4.462 -0.363 RESID 20 (L): CA 58.450 58.450 56.597 1.853 RESID 20 (L): H 8.340 8.340 7.399 0.941 RESID 21 (A): N 119.822 119.822 121.312 -1.490 RESID 21 (A): HA 3.596 3.596 4.063 -0.467 RESID 21 (A): CA 54.808 54.808 54.485 0.323 RESID 21 (A): CB 17.756 17.756 18.266 -0.510 RESID 21 (A): H 8.632 8.632 8.448 0.184 RESID 22 (A): N 117.186 117.186 120.558 -3.372 RESID 22 (A): HA 4.282 4.282 4.053 0.229 RESID 22 (A): CA 55.532 55.532 54.366 1.166 RESID 22 (A): CB 18.553 18.553 18.562 -0.009 RESID 22 (A): H 7.847 7.847 7.390 0.457 RESID 23 (L): N 118.505 118.505 118.232 0.273 RESID 23 (L): HA 4.051 4.051 3.962 0.089 RESID 23 (L): CA 58.127 58.127 56.912 1.215 RESID 23 (L): H 7.546 7.546 7.542 0.004 RESID 24 (L): N 114.492 114.492 115.437 -0.945 RESID 24 (L): HA 4.286 4.286 4.259 0.027 RESID 24 (L): CA 55.694 55.694 54.987 0.707 RESID 24 (L): H 7.450 7.450 7.606 -0.156 RESID 25 (E): N 114.844 114.844 114.860 -0.016 RESID 25 (E): HA 4.046 4.046 3.880 0.166 RESID 25 (E): CA 58.233 58.233 57.629 0.604 RESID 25 (E): CB 27.893 27.893 27.860 0.033 RESID 25 (E): H 8.045 8.045 7.930 0.115 RESID 26 (V): N 109.674 109.674 112.853 -3.179 RESID 26 (V): HA 4.770 4.770 4.463 0.307 RESID 26 (V): CA 58.343 58.343 59.611 -1.268 RESID 26 (V): H 8.012 8.012 7.617 0.395 RESID 27 (S): N 114.352 114.352 116.599 -2.247 RESID 27 (S): CB 63.110 63.110 63.665 -0.555 RESID 27 (S): H 8.672 8.672 8.509 0.163 RESID 28 (R): N 115.247 115.247 127.057 -11.810 RESID 28 (R): HA 3.759 3.759 3.900 -0.141 RESID 28 (R): CA 60.758 60.758 60.127 0.631 RESID 28 (R): CB 29.950 29.950 30.176 -0.226 RESID 28 (R): H 8.263 8.263 8.967 -0.704 RESID 29 (Q): N 117.283 117.283 117.316 -0.033 RESID 29 (Q): HA 4.199 4.199 4.084 0.115 RESID 29 (Q): CA 60.013 60.013 59.447 0.566 RESID 29 (Q): CB 28.468 28.468 27.985 0.483 RESID 29 (Q): H 8.866 8.866 8.792 0.074 RESID 30 (T): N 119.955 119.955 114.086 5.869 RESID 30 (T): HA 4.454 4.454 4.065 0.389 RESID 30 (T): CA 68.781 68.781 65.369 3.412 RESID 30 (T): CB 67.567 67.567 68.121 -0.554 RESID 30 (T): H 8.168 8.168 8.091 0.077 RESID 31 (I): N 118.777 118.777 123.222 -4.445 RESID 31 (I): HA 3.799 3.799 3.756 0.043 RESID 31 (I): CA 61.929 61.929 63.608 -1.679 RESID 31 (I): CB 35.977 35.977 37.190 -1.213 RESID 31 (I): H 7.159 7.159 8.406 -1.247 RESID 32 (N): N 118.007 118.007 118.688 -0.681 RESID 32 (N): HA 4.371 4.371 4.413 -0.042 RESID 32 (N): CA 58.052 58.052 56.906 1.147 RESID 32 (N): CB 40.081 40.081 38.286 1.795 RESID 32 (N): H 8.692 8.692 8.290 0.402 RESID 33 (G): N 124.878 124.878 109.202 15.676 RESID 33 (G): H 8.688 8.688 8.422 0.266 RESID 34 (I): N 122.256 122.256 121.488 0.768 RESID 34 (I): HA 4.312 4.312 3.719 0.593 RESID 34 (I): CA 65.454 65.454 63.005 2.449 RESID 34 (I): CB 39.186 39.186 37.925 1.261 RESID 34 (I): H 8.244 8.244 8.301 -0.057 RESID 35 (E): N 120.621 120.621 120.219 0.402 RESID 35 (E): HA 4.314 4.314 4.370 -0.056 RESID 35 (E): CA 60.592 60.592 58.653 1.939 RESID 35 (E): CB 29.752 29.752 29.359 0.393 RESID 35 (E): H 8.646 8.646 8.382 0.264 RESID 36 (K): N 115.927 115.927 119.858 -3.931 RESID 36 (K): HA 4.603 4.603 4.158 0.445 RESID 36 (K): CA 56.284 56.284 56.650 -0.366 RESID 36 (K): CB 32.839 32.839 31.035 1.804 RESID 36 (K): H 8.125 8.125 7.755 0.370 RESID 37 (N): N 114.474 114.474 115.819 -1.345 RESID 37 (N): HA 4.734 4.734 4.432 0.302 RESID 37 (N): CA 55.434 55.434 54.684 0.750 RESID 37 (N): CB 37.804 37.804 37.721 0.083 RESID 37 (N): H 8.238 8.238 8.668 -0.430 RESID 38 (K): N 115.022 115.022 118.259 -3.237 RESID 38 (K): HA 4.464 4.464 4.324 0.141 RESID 38 (K): CA 56.614 56.614 58.959 -2.345 RESID 38 (K): CB 34.086 34.086 34.333 -0.247 RESID 38 (K): H 8.761 8.761 8.399 0.362 RESID 39 (Y): N 117.018 117.018 112.144 4.874 RESID 39 (Y): HA 4.710 4.710 4.589 0.121 RESID 39 (Y): CA 56.377 56.377 56.698 -0.321 RESID 39 (Y): H 7.098 7.098 7.351 -0.253 RESID 40 (N): N 123.636 123.636 118.200 5.436 RESID 40 (N): CB 39.376 39.376 38.743 0.633 RESID 40 (N): H 8.904 8.904 8.540 0.364 RESID 41 (P): HA 3.890 3.890 4.467 -0.577 RESID 41 (P): CA 63.470 63.470 63.295 0.175 RESID 41 (P): CB 32.461 32.461 32.143 0.318 RESID 42 (S): N 125.765 125.765 117.624 8.141 RESID 42 (S): HA 4.571 4.571 4.277 0.294 RESID 42 (S): CA 58.198 58.198 58.178 0.021 RESID 42 (S): H 8.107 8.107 8.309 -0.202 RESID 43 (L): N 120.617 120.617 125.430 -4.813 RESID 43 (L): HA 4.014 4.014 3.943 0.071 RESID 43 (L): CA 59.245 59.245 59.230 0.015 RESID 43 (L): H 9.322 9.322 8.827 0.495 RESID 44 (Q): N 115.972 115.972 118.241 -2.269 RESID 44 (Q): HA 3.735 3.735 4.068 -0.333 RESID 44 (Q): CA 60.872 60.872 58.722 2.150 RESID 44 (Q): CB 29.150 29.150 27.324 1.826 RESID 44 (Q): H 8.952 8.952 8.739 0.213 RESID 45 (L): N 119.443 119.443 116.187 3.256 RESID 45 (L): HA 3.660 3.660 4.513 -0.853 RESID 45 (L): CA 54.862 54.862 56.448 -1.586 RESID 45 (L): H 8.129 8.129 7.272 0.857 RESID 46 (A): N 120.485 120.485 123.413 -2.928 RESID 46 (A): HA 4.060 4.060 4.056 0.004 RESID 46 (A): CA 56.485 56.485 55.068 1.417 RESID 46 (A): CB 20.741 20.741 17.955 2.786 RESID 46 (A): H 8.531 8.531 8.987 -0.456 RESID 47 (L): N 116.554 116.554 118.279 -1.725 RESID 47 (L): HA 4.212 4.212 3.856 0.356 RESID 47 (L): CA 58.401 58.401 58.172 0.229 RESID 47 (L): H 8.761 8.761 8.396 0.365 RESID 48 (K): N 121.029 121.029 119.514 1.515 RESID 48 (K): HA 3.681 3.681 4.050 -0.369 RESID 48 (K): CA 60.727 60.727 59.503 1.224 RESID 48 (K): H 8.068 8.068 7.563 0.505 RESID 49 (I): N 120.454 120.454 120.893 -0.439 RESID 49 (I): HA 3.674 3.674 3.914 -0.240 RESID 49 (I): CA 68.102 68.102 65.449 2.653 RESID 49 (I): H 8.822 8.822 8.166 0.656 RESID 50 (A): N 120.394 120.394 123.768 -3.374 RESID 50 (A): HA 4.113 4.113 4.126 -0.013 RESID 50 (A): CA 56.296 56.296 55.193 1.103 RESID 50 (A): CB 18.932 18.932 18.230 0.702 RESID 50 (A): H 8.217 8.217 9.018 -0.801 RESID 51 (Y): N 117.083 117.083 120.087 -3.004 RESID 51 (Y): HA 4.371 4.371 4.008 0.363 RESID 51 (Y): CA 62.296 62.296 62.026 0.270 RESID 51 (Y): H 8.187 8.187 7.821 0.366 RESID 52 (Y): N 118.569 118.569 117.387 1.182 RESID 52 (Y): HA 4.309 4.309 4.174 0.135 RESID 52 (Y): CA 63.752 63.752 61.338 2.414 RESID 52 (Y): H 9.091 9.091 8.066 1.025 RESID 53 (L): N 115.465 115.465 118.902 -3.437 RESID 53 (L): HA 4.582 4.582 4.359 0.223 RESID 53 (L): CA 55.136 55.136 55.353 -0.217 RESID 53 (L): H 8.443 8.443 8.446 -0.003 RESID 54 (N): N 122.105 122.105 114.420 7.685 RESID 54 (N): HA 4.450 4.450 4.322 0.128 RESID 54 (N): CA 54.655 54.655 54.840 -0.186 RESID 54 (N): CB 38.485 38.485 36.362 2.123 RESID 54 (N): H 8.099 8.099 7.802 0.297 RESID 55 (T): N 114.942 114.942 114.017 0.925 RESID 55 (T): HA 5.014 5.014 4.634 0.380 RESID 55 (T): CA 60.889 60.889 60.329 0.560 RESID 55 (T): CB 75.500 75.500 71.265 4.235 RESID 55 (T): H 8.277 8.277 8.139 0.138 RESID 56 (P): HA 4.579 4.579 4.502 0.077 RESID 56 (P): CA 63.276 63.276 62.724 0.552 RESID 56 (P): CB 32.235 32.235 32.681 -0.446 RESID 57 (L): HA 4.171 4.171 4.000 0.171 RESID 57 (L): CA 60.622 60.622 58.593 2.029 RESID 58 (E): N 123.079 123.079 118.478 4.601 RESID 58 (E): HA 4.762 4.762 4.222 0.540 RESID 58 (E): CA 59.809 59.809 58.931 0.878 RESID 58 (E): H 9.387 9.387 8.714 0.673 RESID 59 (D): N 117.677 117.677 119.457 -1.780 RESID 59 (D): HA 4.590 4.590 4.500 0.090 RESID 59 (D): CA 56.625 56.625 56.473 0.152 RESID 59 (D): CB 40.891 40.891 40.897 -0.006 RESID 59 (D): H 8.035 8.035 7.657 0.378 RESID 60 (I): N 119.506 119.506 113.284 6.222 RESID 60 (I): H 8.238 8.238 7.495 0.743 RESID 61 (F): N 115.913 115.913 123.950 -8.037 RESID 61 (F): H 8.548 8.548 8.552 -0.004 RESID 62 (Q): N 116.558 116.558 120.329 -3.771 RESID 62 (Q): H 8.808 8.808 8.507 0.301 RESID 63 (W): N 125.624 125.624 127.077 -1.453 RESID 63 (W): H 9.515 9.515 8.928 0.587 RESID 64 (Q): N 127.215 127.215 121.452 5.763 RESID 64 (Q): CB 31.573 31.573 28.795 2.778 RESID 64 (Q): H 8.023 8.023 8.234 -0.211 RESID 65 (P): HA 4.710 4.710 4.330 0.380 RESID 65 (P): CA 62.800 62.800 62.951 -0.151 N HA C CA CB H RESID 3 (I): ----- 0.877 ----- -2.358 0.987 ----- RESID 4 (N): 7.687 ----- ----- ----- 2.688 -0.224 RESID 6 (L): -3.025 -0.356 ----- 1.941 ----- -0.629 RESID 7 (K): 0.360 -0.133 ----- 2.207 1.078 0.509 RESID 8 (L): -4.324 0.060 ----- 1.039 2.088 -0.116 RESID 9 (I): -1.417 0.193 ----- -0.086 1.141 -0.342 RESID 10 (R): 0.800 -0.033 ----- 1.440 -0.804 0.784 RESID 11 (E): -2.393 0.123 ----- 1.355 0.887 0.898 RESID 12 (K): 1.929 0.083 ----- 1.732 0.649 0.677 RESID 13 (K): 0.507 -0.073 ----- 0.261 -0.564 0.245 RESID 14 (K): 0.972 0.120 ----- 1.176 -0.156 0.320 RESID 15 (I): -2.803 0.571 ----- -0.535 2.697 -0.291 RESID 16 (S): 1.785 0.163 ----- -0.305 ----- 1.005 RESID 17 (Q): -1.255 -0.098 ----- 3.138 1.142 0.696 RESID 18 (S): -1.662 ----- ----- ----- ----- 0.699 RESID 19 (E): 3.616 0.107 ----- 0.454 1.419 -0.045 RESID 20 (L): 3.472 -0.363 ----- 1.853 ----- 0.941 RESID 21 (A): -1.490 -0.467 ----- 0.323 -0.510 0.184 RESID 22 (A): -3.372 0.229 ----- 1.166 -0.009 0.457 RESID 23 (L): 0.273 0.089 ----- 1.215 ----- 0.004 RESID 24 (L): -0.945 0.027 ----- 0.707 ----- -0.156 RESID 25 (E): -0.016 0.166 ----- 0.604 0.033 0.115 RESID 26 (V): -3.179 0.307 ----- -1.268 ----- 0.395 RESID 27 (S): -2.247 ----- ----- ----- -0.555 0.163 RESID 28 (R): -11.810 -0.141 ----- 0.631 -0.226 -0.704 RESID 29 (Q): -0.033 0.115 ----- 0.566 0.483 0.074 RESID 30 (T): 5.869 0.389 ----- 3.412 -0.554 0.077 RESID 31 (I): -4.445 0.043 ----- -1.679 -1.213 -1.247 RESID 32 (N): -0.681 -0.042 ----- 1.147 1.795 0.402 RESID 33 (G): 15.676 ----- ----- ----- ----- 0.266 RESID 34 (I): 0.768 0.593 ----- 2.449 1.261 -0.057 RESID 35 (E): 0.402 -0.056 ----- 1.939 0.393 0.264 RESID 36 (K): -3.931 0.445 ----- -0.366 1.804 0.370 RESID 37 (N): -1.345 0.302 ----- 0.750 0.083 -0.430 RESID 38 (K): -3.237 0.141 ----- -2.345 -0.247 0.362 RESID 39 (Y): 4.874 0.121 ----- -0.321 ----- -0.253 RESID 40 (N): 5.436 ----- ----- ----- 0.633 0.364 RESID 41 (P): ----- -0.577 ----- 0.175 0.318 ----- RESID 42 (S): 8.141 0.294 ----- 0.021 ----- -0.202 RESID 43 (L): -4.813 0.071 ----- 0.015 ----- 0.495 RESID 44 (Q): -2.269 -0.333 ----- 2.150 1.826 0.213 RESID 45 (L): 3.256 -0.853 ----- -1.586 ----- 0.857 RESID 46 (A): -2.928 0.004 ----- 1.417 2.786 -0.456 RESID 47 (L): -1.725 0.356 ----- 0.229 ----- 0.365 RESID 48 (K): 1.515 -0.369 ----- 1.224 ----- 0.505 RESID 49 (I): -0.439 -0.240 ----- 2.653 ----- 0.656 RESID 50 (A): -3.374 -0.013 ----- 1.103 0.702 -0.801 RESID 51 (Y): -3.004 0.363 ----- 0.270 ----- 0.366 RESID 52 (Y): 1.182 0.135 ----- 2.414 ----- 1.025 RESID 53 (L): -3.437 0.223 ----- -0.217 ----- -0.003 RESID 54 (N): 7.685 0.128 ----- -0.186 2.123 0.297 RESID 55 (T): 0.925 0.380 ----- 0.560 4.235 0.138 RESID 56 (P): ----- 0.077 ----- 0.552 -0.446 ----- RESID 57 (L): ----- 0.171 ----- 2.029 ----- ----- RESID 58 (E): 4.601 0.540 ----- 0.878 ----- 0.673 RESID 59 (D): -1.780 0.090 ----- 0.152 -0.006 0.378 RESID 60 (I): 6.222 ----- ----- ----- ----- 0.743 RESID 61 (F): -8.037 ----- ----- ----- ----- -0.004 RESID 62 (Q): -3.771 ----- ----- ----- ----- 0.301 RESID 63 (W): -1.453 ----- ----- ----- ----- 0.587 RESID 64 (Q): 5.763 ----- ----- ----- 2.778 -0.211 RESID 65 (P): ----- 0.380 ----- -0.151 ----- ----- DATA CS_STAT_INFO N RMS: 4.322 ppm Count: 58 Average Difference: -0.071 +/- 4.359 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 52 Average Difference: -0.083 +/- 0.308 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: 1.428 ppm Count: 52 Average Difference: -0.691 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.475 ppm Count: 38 Average Difference: -0.841 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 58 Average Difference: -0.214 +/- 0.474 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 119.577 3.446 RESID 2 (I): CB 39.932 39.932 37.517 2.415 RESID 2 (I): H 9.199 9.199 7.734 1.465 RESID 3 (I): HA 4.499 4.499 4.079 0.420 RESID 3 (I): CA 60.783 60.783 59.990 0.793 RESID 3 (I): CB 39.555 39.555 37.099 2.456 RESID 4 (N): N 124.021 124.021 126.582 -2.561 RESID 4 (N): CB 40.713 40.713 39.267 1.446 RESID 4 (N): H 9.123 9.123 8.545 0.578 RESID 6 (L): N 120.649 120.649 123.055 -2.406 RESID 6 (L): HA 3.784 3.784 4.117 -0.333 RESID 6 (L): CA 60.599 60.599 57.970 2.629 RESID 6 (L): H 8.602 8.602 8.813 -0.211 RESID 7 (K): N 118.177 118.177 118.878 -0.701 RESID 7 (K): HA 3.932 3.932 4.024 -0.092 RESID 7 (K): CA 61.306 61.306 58.988 2.318 RESID 7 (K): CB 32.434 32.434 31.086 1.348 RESID 7 (K): H 8.972 8.972 8.332 0.640 RESID 8 (L): N 116.322 116.322 120.100 -3.778 RESID 8 (L): HA 4.190 4.190 4.116 0.074 RESID 8 (L): CA 58.290 58.290 57.834 0.456 RESID 8 (L): CB 42.759 42.759 41.002 1.756 RESID 8 (L): H 7.743 7.743 7.887 -0.144 RESID 9 (I): N 119.138 119.138 118.467 0.671 RESID 9 (I): HA 3.914 3.914 3.696 0.218 RESID 9 (I): CA 63.858 63.858 63.402 0.456 RESID 9 (I): CB 37.684 37.684 36.534 1.150 RESID 9 (I): H 8.239 8.239 8.495 -0.256 RESID 10 (R): N 120.186 120.186 120.845 -0.659 RESID 10 (R): HA 3.890 3.890 3.898 -0.008 RESID 10 (R): CA 61.668 61.668 60.039 1.629 RESID 10 (R): CB 29.394 29.394 30.392 -0.998 RESID 10 (R): H 9.291 9.291 8.371 0.920 RESID 11 (E): N 115.814 115.814 117.713 -1.899 RESID 11 (E): HA 4.201 4.201 4.090 0.111 RESID 11 (E): CA 60.286 60.286 58.956 1.329 RESID 11 (E): CB 29.814 29.814 29.125 0.689 RESID 11 (E): H 8.732 8.732 7.978 0.754 RESID 12 (K): N 122.969 122.969 119.633 3.336 RESID 12 (K): HA 4.223 4.223 4.120 0.103 RESID 12 (K): CA 60.217 60.217 58.430 1.787 RESID 12 (K): CB 32.898 32.898 32.142 0.756 RESID 12 (K): H 8.275 8.275 7.677 0.598 RESID 13 (K): N 116.324 116.324 114.935 1.389 RESID 13 (K): HA 4.312 4.312 4.323 -0.011 RESID 13 (K): CA 55.931 55.931 55.955 -0.024 RESID 13 (K): CB 31.753 31.753 32.291 -0.538 RESID 13 (K): H 7.800 7.800 7.453 0.347 RESID 14 (K): N 115.342 115.342 115.724 -0.382 RESID 14 (K): HA 4.045 4.045 3.895 0.150 RESID 14 (K): CA 58.054 58.054 56.660 1.395 RESID 14 (K): CB 29.048 29.048 29.137 -0.089 RESID 14 (K): H 8.090 8.090 7.691 0.399 RESID 15 (I): N 118.356 118.356 120.701 -2.345 RESID 15 (I): HA 4.634 4.634 4.164 0.470 RESID 15 (I): CA 60.680 60.680 60.618 0.062 RESID 15 (I): CB 41.559 41.559 40.441 1.118 RESID 15 (I): H 7.593 7.593 7.705 -0.112 RESID 16 (S): N 125.139 125.139 121.387 3.752 RESID 16 (S): HA 4.571 4.571 4.546 0.025 RESID 16 (S): CA 57.781 57.781 58.381 -0.600 RESID 16 (S): H 9.500 9.500 9.043 0.457 RESID 17 (Q): N 120.188 120.188 124.455 -4.267 RESID 17 (Q): HA 3.879 3.879 3.979 -0.100 RESID 17 (Q): CA 62.662 62.662 59.258 3.404 RESID 17 (Q): CB 29.744 29.744 28.258 1.486 RESID 17 (Q): H 9.575 9.575 8.935 0.640 RESID 18 (S): N 113.031 113.031 114.493 -1.462 RESID 18 (S): H 9.031 9.031 8.585 0.446 RESID 19 (E): N 124.044 124.044 122.421 1.623 RESID 19 (E): HA 4.182 4.182 4.222 -0.040 RESID 19 (E): CA 59.409 59.409 59.860 -0.451 RESID 19 (E): CB 30.439 30.439 29.801 0.638 RESID 19 (E): H 8.381 8.381 7.528 0.853 RESID 20 (L): N 120.001 120.001 117.340 2.661 RESID 20 (L): HA 4.099 4.099 4.433 -0.334 RESID 20 (L): CA 58.450 58.450 57.854 0.596 RESID 20 (L): H 8.340 8.340 7.600 0.740 RESID 21 (A): N 119.822 119.822 120.966 -1.144 RESID 21 (A): HA 3.596 3.596 3.919 -0.323 RESID 21 (A): CA 54.808 54.808 54.700 0.108 RESID 21 (A): CB 17.756 17.756 18.416 -0.660 RESID 21 (A): H 8.632 8.632 8.633 -0.001 RESID 22 (A): N 117.186 117.186 120.371 -3.185 RESID 22 (A): HA 4.282 4.282 4.052 0.230 RESID 22 (A): CA 55.532 55.532 54.457 1.075 RESID 22 (A): CB 18.553 18.553 18.523 0.030 RESID 22 (A): H 7.847 7.847 7.367 0.480 RESID 23 (L): N 118.505 118.505 117.779 0.726 RESID 23 (L): HA 4.051 4.051 3.991 0.060 RESID 23 (L): CA 58.127 58.127 56.422 1.705 RESID 23 (L): H 7.546 7.546 7.837 -0.291 RESID 24 (L): N 114.492 114.492 111.947 2.545 RESID 24 (L): HA 4.286 4.286 4.279 0.007 RESID 24 (L): CA 55.694 55.694 54.825 0.869 RESID 24 (L): H 7.450 7.450 7.449 0.001 RESID 25 (E): N 114.844 114.844 115.361 -0.517 RESID 25 (E): HA 4.046 4.046 3.990 0.056 RESID 25 (E): CA 58.233 58.233 57.502 0.732 RESID 25 (E): CB 27.893 27.893 28.150 -0.257 RESID 25 (E): H 8.045 8.045 8.129 -0.084 RESID 26 (V): N 109.674 109.674 111.573 -1.899 RESID 26 (V): HA 4.770 4.770 4.398 0.372 RESID 26 (V): CA 58.343 58.343 59.538 -1.195 RESID 26 (V): H 8.012 8.012 7.408 0.604 RESID 27 (S): N 114.352 114.352 117.420 -3.068 RESID 27 (S): CB 63.110 63.110 63.928 -0.818 RESID 27 (S): H 8.672 8.672 8.332 0.340 RESID 28 (R): N 115.247 115.247 127.521 -12.274 RESID 28 (R): HA 3.759 3.759 3.907 -0.148 RESID 28 (R): CA 60.758 60.758 60.135 0.623 RESID 28 (R): CB 29.950 29.950 30.115 -0.165 RESID 28 (R): H 8.263 8.263 9.047 -0.784 RESID 29 (Q): N 117.283 117.283 117.652 -0.369 RESID 29 (Q): HA 4.199 4.199 4.124 0.075 RESID 29 (Q): CA 60.013 60.013 59.173 0.840 RESID 29 (Q): CB 28.468 28.468 27.615 0.853 RESID 29 (Q): H 8.866 8.866 8.848 0.018 RESID 30 (T): N 119.955 119.955 117.455 2.500 RESID 30 (T): HA 4.454 4.454 4.048 0.406 RESID 30 (T): CA 68.781 68.781 65.833 2.948 RESID 30 (T): CB 67.567 67.567 68.392 -0.825 RESID 30 (T): H 8.168 8.168 7.906 0.262 RESID 31 (I): N 118.777 118.777 123.002 -4.225 RESID 31 (I): HA 3.799 3.799 3.690 0.109 RESID 31 (I): CA 61.929 61.929 63.782 -1.853 RESID 31 (I): CB 35.977 35.977 37.459 -1.482 RESID 31 (I): H 7.159 7.159 8.627 -1.468 RESID 32 (N): N 118.007 118.007 118.827 -0.820 RESID 32 (N): HA 4.371 4.371 4.422 -0.051 RESID 32 (N): CA 58.052 58.052 56.983 1.069 RESID 32 (N): CB 40.081 40.081 38.267 1.814 RESID 32 (N): H 8.692 8.692 9.179 -0.487 RESID 33 (G): N 124.878 124.878 109.123 15.755 RESID 33 (G): H 8.688 8.688 8.289 0.399 RESID 34 (I): N 122.256 122.256 121.474 0.782 RESID 34 (I): HA 4.312 4.312 3.720 0.592 RESID 34 (I): CA 65.454 65.454 64.122 1.332 RESID 34 (I): CB 39.186 39.186 38.030 1.156 RESID 34 (I): H 8.244 8.244 8.226 0.018 RESID 35 (E): N 120.621 120.621 121.124 -0.503 RESID 35 (E): HA 4.314 4.314 4.340 -0.026 RESID 35 (E): CA 60.592 60.592 59.117 1.475 RESID 35 (E): CB 29.752 29.752 29.655 0.097 RESID 35 (E): H 8.646 8.646 8.948 -0.302 RESID 36 (K): N 115.927 115.927 119.589 -3.662 RESID 36 (K): HA 4.603 4.603 4.164 0.439 RESID 36 (K): CA 56.284 56.284 56.713 -0.429 RESID 36 (K): CB 32.839 32.839 31.372 1.468 RESID 36 (K): H 8.125 8.125 8.022 0.103 RESID 37 (N): N 114.474 114.474 114.366 0.108 RESID 37 (N): HA 4.734 4.734 4.534 0.200 RESID 37 (N): CA 55.434 55.434 54.595 0.839 RESID 37 (N): CB 37.804 37.804 36.991 0.813 RESID 37 (N): H 8.238 8.238 8.535 -0.297 RESID 38 (K): N 115.022 115.022 118.852 -3.830 RESID 38 (K): HA 4.464 4.464 4.101 0.363 RESID 38 (K): CA 56.614 56.614 57.791 -1.177 RESID 38 (K): CB 34.086 34.086 34.611 -0.525 RESID 38 (K): H 8.761 8.761 8.272 0.489 RESID 39 (Y): N 117.018 117.018 114.828 2.190 RESID 39 (Y): HA 4.710 4.710 4.630 0.080 RESID 39 (Y): CA 56.377 56.377 56.318 0.059 RESID 39 (Y): H 7.098 7.098 7.886 -0.788 RESID 40 (N): N 123.636 123.636 119.866 3.770 RESID 40 (N): CB 39.376 39.376 38.388 0.988 RESID 40 (N): H 8.904 8.904 8.818 0.086 RESID 41 (P): HA 3.890 3.890 4.425 -0.535 RESID 41 (P): CA 63.470 63.470 63.767 -0.297 RESID 41 (P): CB 32.461 32.461 32.038 0.422 RESID 42 (S): N 125.765 125.765 118.285 7.480 RESID 42 (S): HA 4.571 4.571 4.399 0.172 RESID 42 (S): CA 58.198 58.198 57.763 0.436 RESID 42 (S): H 8.107 8.107 8.260 -0.153 RESID 43 (L): N 120.617 120.617 126.202 -5.585 RESID 43 (L): HA 4.014 4.014 4.009 0.005 RESID 43 (L): CA 59.245 59.245 58.460 0.785 RESID 43 (L): H 9.322 9.322 8.786 0.536 RESID 44 (Q): N 115.972 115.972 117.499 -1.527 RESID 44 (Q): HA 3.735 3.735 4.117 -0.382 RESID 44 (Q): CA 60.872 60.872 58.581 2.291 RESID 44 (Q): CB 29.150 29.150 28.247 0.903 RESID 44 (Q): H 8.952 8.952 8.569 0.383 RESID 45 (L): N 119.443 119.443 114.716 4.727 RESID 45 (L): HA 3.660 3.660 4.489 -0.829 RESID 45 (L): CA 54.862 54.862 56.140 -1.278 RESID 45 (L): H 8.129 8.129 7.697 0.432 RESID 46 (A): N 120.485 120.485 123.982 -3.497 RESID 46 (A): HA 4.060 4.060 4.016 0.044 RESID 46 (A): CA 56.485 56.485 55.043 1.442 RESID 46 (A): CB 20.741 20.741 17.934 2.807 RESID 46 (A): H 8.531 8.531 8.426 0.105 RESID 47 (L): N 116.554 116.554 117.677 -1.123 RESID 47 (L): HA 4.212 4.212 3.736 0.476 RESID 47 (L): CA 58.401 58.401 57.893 0.508 RESID 47 (L): H 8.761 8.761 7.859 0.902 RESID 48 (K): N 121.029 121.029 118.862 2.167 RESID 48 (K): HA 3.681 3.681 4.266 -0.585 RESID 48 (K): CA 60.727 60.727 59.076 1.651 RESID 48 (K): H 8.068 8.068 7.625 0.443 RESID 49 (I): N 120.454 120.454 120.774 -0.320 RESID 49 (I): HA 3.674 3.674 3.950 -0.276 RESID 49 (I): CA 68.102 68.102 63.832 4.270 RESID 49 (I): H 8.822 8.822 7.484 1.338 RESID 50 (A): N 120.394 120.394 123.421 -3.027 RESID 50 (A): HA 4.113 4.113 3.945 0.168 RESID 50 (A): CA 56.296 56.296 55.365 0.931 RESID 50 (A): CB 18.932 18.932 17.724 1.208 RESID 50 (A): H 8.217 8.217 8.732 -0.515 RESID 51 (Y): N 117.083 117.083 117.685 -0.602 RESID 51 (Y): HA 4.371 4.371 4.162 0.209 RESID 51 (Y): CA 62.296 62.296 61.691 0.605 RESID 51 (Y): H 8.187 8.187 7.612 0.575 RESID 52 (Y): N 118.569 118.569 119.659 -1.090 RESID 52 (Y): HA 4.309 4.309 4.337 -0.028 RESID 52 (Y): CA 63.752 63.752 61.255 2.497 RESID 52 (Y): H 9.091 9.091 7.731 1.360 RESID 53 (L): N 115.465 115.465 118.060 -2.595 RESID 53 (L): HA 4.582 4.582 4.194 0.388 RESID 53 (L): CA 55.136 55.136 56.202 -1.066 RESID 53 (L): H 8.443 8.443 8.602 -0.159 RESID 54 (N): N 122.105 122.105 114.756 7.349 RESID 54 (N): HA 4.450 4.450 4.382 0.068 RESID 54 (N): CA 54.655 54.655 54.948 -0.293 RESID 54 (N): CB 38.485 38.485 36.806 1.679 RESID 54 (N): H 8.099 8.099 7.597 0.502 RESID 55 (T): N 114.942 114.942 114.964 -0.022 RESID 55 (T): HA 5.014 5.014 4.626 0.388 RESID 55 (T): CA 60.889 60.889 59.555 1.334 RESID 55 (T): CB 75.500 75.500 71.093 4.407 RESID 55 (T): H 8.277 8.277 7.829 0.448 RESID 56 (P): HA 4.579 4.579 4.409 0.170 RESID 56 (P): CA 63.276 63.276 62.360 0.916 RESID 56 (P): CB 32.235 32.235 32.393 -0.158 RESID 57 (L): HA 4.171 4.171 3.997 0.174 RESID 57 (L): CA 60.622 60.622 58.163 2.459 RESID 58 (E): N 123.079 123.079 118.098 4.981 RESID 58 (E): HA 4.762 4.762 4.128 0.634 RESID 58 (E): CA 59.809 59.809 58.724 1.085 RESID 58 (E): H 9.387 9.387 8.646 0.741 RESID 59 (D): N 117.677 117.677 118.119 -0.442 RESID 59 (D): HA 4.590 4.590 4.471 0.119 RESID 59 (D): CA 56.625 56.625 56.440 0.185 RESID 59 (D): CB 40.891 40.891 41.194 -0.303 RESID 59 (D): H 8.035 8.035 8.158 -0.123 RESID 60 (I): N 119.506 119.506 111.683 7.823 RESID 60 (I): H 8.238 8.238 7.354 0.884 RESID 61 (F): N 115.913 115.913 122.981 -7.068 RESID 61 (F): H 8.548 8.548 8.408 0.140 RESID 62 (Q): N 116.558 116.558 125.149 -8.591 RESID 62 (Q): H 8.808 8.808 7.540 1.268 RESID 63 (W): N 125.624 125.624 119.949 5.675 RESID 63 (W): H 9.515 9.515 8.320 1.195 RESID 64 (Q): N 127.215 127.215 113.120 14.095 RESID 64 (Q): CB 31.573 31.573 28.276 3.297 RESID 64 (Q): H 8.023 8.023 7.702 0.321 RESID 65 (P): HA 4.710 4.710 4.177 0.533 RESID 65 (P): CA 62.800 62.800 62.995 -0.195 N HA C CA CB H RESID 3 (I): ----- 0.420 ----- 0.793 2.456 ----- RESID 4 (N): -2.561 ----- ----- ----- 1.446 0.578 RESID 6 (L): -2.406 -0.333 ----- 2.629 ----- -0.211 RESID 7 (K): -0.701 -0.092 ----- 2.318 1.348 0.640 RESID 8 (L): -3.778 0.074 ----- 0.456 1.756 -0.144 RESID 9 (I): 0.671 0.218 ----- 0.456 1.150 -0.256 RESID 10 (R): -0.659 -0.008 ----- 1.629 -0.998 0.920 RESID 11 (E): -1.899 0.111 ----- 1.329 0.689 0.754 RESID 12 (K): 3.336 0.103 ----- 1.787 0.756 0.598 RESID 13 (K): 1.389 -0.011 ----- -0.024 -0.538 0.347 RESID 14 (K): -0.382 0.150 ----- 1.395 -0.089 0.399 RESID 15 (I): -2.345 0.470 ----- 0.062 1.118 -0.112 RESID 16 (S): 3.752 0.025 ----- -0.600 ----- 0.457 RESID 17 (Q): -4.267 -0.100 ----- 3.404 1.486 0.640 RESID 18 (S): -1.462 ----- ----- ----- ----- 0.446 RESID 19 (E): 1.623 -0.040 ----- -0.451 0.638 0.853 RESID 20 (L): 2.661 -0.334 ----- 0.596 ----- 0.740 RESID 21 (A): -1.144 -0.323 ----- 0.108 -0.660 -0.001 RESID 22 (A): -3.185 0.230 ----- 1.075 0.030 0.480 RESID 23 (L): 0.726 0.060 ----- 1.705 ----- -0.291 RESID 24 (L): 2.545 0.007 ----- 0.869 ----- 0.001 RESID 25 (E): -0.517 0.056 ----- 0.732 -0.257 -0.084 RESID 26 (V): -1.899 0.372 ----- -1.195 ----- 0.604 RESID 27 (S): -3.068 ----- ----- ----- -0.818 0.340 RESID 28 (R): -12.274 -0.148 ----- 0.623 -0.165 -0.784 RESID 29 (Q): -0.369 0.075 ----- 0.840 0.853 0.018 RESID 30 (T): 2.500 0.406 ----- 2.948 -0.825 0.262 RESID 31 (I): -4.225 0.109 ----- -1.853 -1.482 -1.468 RESID 32 (N): -0.820 -0.051 ----- 1.069 1.814 -0.487 RESID 33 (G): 15.755 ----- ----- ----- ----- 0.399 RESID 34 (I): 0.782 0.592 ----- 1.332 1.156 0.018 RESID 35 (E): -0.503 -0.026 ----- 1.475 0.097 -0.302 RESID 36 (K): -3.662 0.439 ----- -0.429 1.468 0.103 RESID 37 (N): 0.108 0.200 ----- 0.839 0.813 -0.297 RESID 38 (K): -3.830 0.363 ----- -1.177 -0.525 0.489 RESID 39 (Y): 2.190 0.080 ----- 0.059 ----- -0.788 RESID 40 (N): 3.770 ----- ----- ----- 0.988 0.086 RESID 41 (P): ----- -0.535 ----- -0.297 0.422 ----- RESID 42 (S): 7.480 0.172 ----- 0.436 ----- -0.153 RESID 43 (L): -5.585 0.005 ----- 0.785 ----- 0.536 RESID 44 (Q): -1.527 -0.382 ----- 2.291 0.903 0.383 RESID 45 (L): 4.727 -0.829 ----- -1.278 ----- 0.432 RESID 46 (A): -3.497 0.044 ----- 1.442 2.807 0.105 RESID 47 (L): -1.123 0.476 ----- 0.508 ----- 0.902 RESID 48 (K): 2.167 -0.585 ----- 1.651 ----- 0.443 RESID 49 (I): -0.320 -0.276 ----- 4.270 ----- 1.338 RESID 50 (A): -3.027 0.168 ----- 0.931 1.208 -0.515 RESID 51 (Y): -0.602 0.209 ----- 0.605 ----- 0.575 RESID 52 (Y): -1.090 -0.028 ----- 2.497 ----- 1.360 RESID 53 (L): -2.595 0.388 ----- -1.066 ----- -0.159 RESID 54 (N): 7.349 0.068 ----- -0.293 1.679 0.502 RESID 55 (T): -0.022 0.388 ----- 1.334 4.407 0.448 RESID 56 (P): ----- 0.170 ----- 0.916 -0.158 ----- RESID 57 (L): ----- 0.174 ----- 2.459 ----- ----- RESID 58 (E): 4.981 0.634 ----- 1.085 ----- 0.741 RESID 59 (D): -0.442 0.119 ----- 0.185 -0.303 -0.123 RESID 60 (I): 7.823 ----- ----- ----- ----- 0.884 RESID 61 (F): -7.068 ----- ----- ----- ----- 0.140 RESID 62 (Q): -8.591 ----- ----- ----- ----- 1.268 RESID 63 (W): 5.675 ----- ----- ----- ----- 1.195 RESID 64 (Q): 14.095 ----- ----- ----- 3.297 0.321 RESID 65 (P): ----- 0.533 ----- -0.195 ----- ----- DATA CS_STAT_INFO N RMS: 4.646 ppm Count: 58 Average Difference: -0.140 +/- 4.685 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 52 Average Difference: -0.077 +/- 0.300 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: 1.471 ppm Count: 52 Average Difference: -0.828 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.482 ppm Count: 38 Average Difference: -0.800 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 58 Average Difference: -0.294 +/- 0.564 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 120.006 3.017 RESID 2 (I): CB 39.932 39.932 38.100 1.832 RESID 2 (I): H 9.199 9.199 9.157 0.042 RESID 3 (I): HA 4.499 4.499 3.838 0.661 RESID 3 (I): CA 60.783 60.783 62.217 -1.434 RESID 3 (I): CB 39.555 39.555 38.130 1.425 RESID 4 (N): N 124.021 124.021 119.882 4.139 RESID 4 (N): CB 40.713 40.713 37.411 3.302 RESID 4 (N): H 9.123 9.123 8.012 1.111 RESID 6 (L): N 120.649 120.649 121.738 -1.089 RESID 6 (L): HA 3.784 3.784 4.160 -0.376 RESID 6 (L): CA 60.599 60.599 58.096 2.503 RESID 6 (L): H 8.602 8.602 8.685 -0.083 RESID 7 (K): N 118.177 118.177 118.634 -0.457 RESID 7 (K): HA 3.932 3.932 4.014 -0.082 RESID 7 (K): CA 61.306 61.306 58.868 2.438 RESID 7 (K): CB 32.434 32.434 31.388 1.046 RESID 7 (K): H 8.972 8.972 7.807 1.165 RESID 8 (L): N 116.322 116.322 120.334 -4.012 RESID 8 (L): HA 4.190 4.190 4.116 0.074 RESID 8 (L): CA 58.290 58.290 57.378 0.912 RESID 8 (L): CB 42.759 42.759 40.761 1.998 RESID 8 (L): H 7.743 7.743 7.654 0.089 RESID 9 (I): N 119.138 119.138 119.742 -0.604 RESID 9 (I): HA 3.914 3.914 3.681 0.233 RESID 9 (I): CA 63.858 63.858 63.703 0.155 RESID 9 (I): CB 37.684 37.684 36.542 1.142 RESID 9 (I): H 8.239 8.239 7.497 0.742 RESID 10 (R): N 120.186 120.186 120.853 -0.667 RESID 10 (R): HA 3.890 3.890 3.907 -0.017 RESID 10 (R): CA 61.668 61.668 60.098 1.570 RESID 10 (R): CB 29.394 29.394 30.384 -0.990 RESID 10 (R): H 9.291 9.291 8.784 0.507 RESID 11 (E): N 115.814 115.814 117.639 -1.825 RESID 11 (E): HA 4.201 4.201 4.107 0.094 RESID 11 (E): CA 60.286 60.286 59.020 1.266 RESID 11 (E): CB 29.814 29.814 28.869 0.945 RESID 11 (E): H 8.732 8.732 7.898 0.834 RESID 12 (K): N 122.969 122.969 120.688 2.281 RESID 12 (K): HA 4.223 4.223 4.128 0.095 RESID 12 (K): CA 60.217 60.217 58.468 1.749 RESID 12 (K): CB 32.898 32.898 31.861 1.037 RESID 12 (K): H 8.275 8.275 7.739 0.536 RESID 13 (K): N 116.324 116.324 115.791 0.533 RESID 13 (K): HA 4.312 4.312 4.396 -0.084 RESID 13 (K): CA 55.931 55.931 55.515 0.416 RESID 13 (K): CB 31.753 31.753 32.440 -0.687 RESID 13 (K): H 7.800 7.800 7.433 0.367 RESID 14 (K): N 115.342 115.342 116.194 -0.852 RESID 14 (K): HA 4.045 4.045 3.900 0.145 RESID 14 (K): CA 58.054 58.054 56.958 1.096 RESID 14 (K): CB 29.048 29.048 29.248 -0.200 RESID 14 (K): H 8.090 8.090 7.878 0.212 RESID 15 (I): N 118.356 118.356 119.523 -1.167 RESID 15 (I): HA 4.634 4.634 4.280 0.354 RESID 15 (I): CA 60.680 60.680 59.953 0.727 RESID 15 (I): CB 41.559 41.559 41.344 0.215 RESID 15 (I): H 7.593 7.593 8.175 -0.582 RESID 16 (S): N 125.139 125.139 119.898 5.241 RESID 16 (S): HA 4.571 4.571 4.603 -0.032 RESID 16 (S): CA 57.781 57.781 56.997 0.784 RESID 16 (S): H 9.500 9.500 8.529 0.971 RESID 17 (Q): N 120.188 120.188 121.316 -1.128 RESID 17 (Q): HA 3.879 3.879 4.159 -0.280 RESID 17 (Q): CA 62.662 62.662 59.020 3.643 RESID 17 (Q): CB 29.744 29.744 28.290 1.454 RESID 17 (Q): H 9.575 9.575 8.998 0.577 RESID 18 (S): N 113.031 113.031 114.434 -1.403 RESID 18 (S): H 9.031 9.031 8.583 0.448 RESID 19 (E): N 124.044 124.044 120.315 3.729 RESID 19 (E): HA 4.182 4.182 4.102 0.080 RESID 19 (E): CA 59.409 59.409 59.334 0.075 RESID 19 (E): CB 30.439 30.439 29.488 0.950 RESID 19 (E): H 8.381 8.381 8.048 0.333 RESID 20 (L): N 120.001 120.001 116.505 3.496 RESID 20 (L): HA 4.099 4.099 4.470 -0.371 RESID 20 (L): CA 58.450 58.450 57.138 1.312 RESID 20 (L): H 8.340 8.340 7.265 1.075 RESID 21 (A): N 119.822 119.822 121.118 -1.296 RESID 21 (A): HA 3.596 3.596 4.013 -0.417 RESID 21 (A): CA 54.808 54.808 54.791 0.017 RESID 21 (A): CB 17.756 17.756 18.161 -0.405 RESID 21 (A): H 8.632 8.632 8.734 -0.102 RESID 22 (A): N 117.186 117.186 120.013 -2.827 RESID 22 (A): HA 4.282 4.282 4.090 0.192 RESID 22 (A): CA 55.532 55.532 54.319 1.213 RESID 22 (A): CB 18.553 18.553 18.479 0.074 RESID 22 (A): H 7.847 7.847 7.450 0.397 RESID 23 (L): N 118.505 118.505 118.095 0.410 RESID 23 (L): HA 4.051 4.051 4.020 0.031 RESID 23 (L): CA 58.127 58.127 56.694 1.433 RESID 23 (L): H 7.546 7.546 7.532 0.014 RESID 24 (L): N 114.492 114.492 111.354 3.138 RESID 24 (L): HA 4.286 4.286 4.282 0.004 RESID 24 (L): CA 55.694 55.694 54.713 0.981 RESID 24 (L): H 7.450 7.450 7.418 0.032 RESID 25 (E): N 114.844 114.844 113.965 0.879 RESID 25 (E): HA 4.046 4.046 3.957 0.089 RESID 25 (E): CA 58.233 58.233 57.352 0.881 RESID 25 (E): CB 27.893 27.893 27.722 0.171 RESID 25 (E): H 8.045 8.045 7.938 0.107 RESID 26 (V): N 109.674 109.674 112.130 -2.456 RESID 26 (V): HA 4.770 4.770 4.462 0.308 RESID 26 (V): CA 58.343 58.343 59.363 -1.020 RESID 26 (V): H 8.012 8.012 7.328 0.684 RESID 27 (S): N 114.352 114.352 116.731 -2.379 RESID 27 (S): CB 63.110 63.110 63.836 -0.726 RESID 27 (S): H 8.672 8.672 8.296 0.376 RESID 28 (R): N 115.247 115.247 127.482 -12.235 RESID 28 (R): HA 3.759 3.759 3.908 -0.149 RESID 28 (R): CA 60.758 60.758 60.090 0.668 RESID 28 (R): CB 29.950 29.950 30.144 -0.194 RESID 28 (R): H 8.263 8.263 8.998 -0.735 RESID 29 (Q): N 117.283 117.283 117.263 0.020 RESID 29 (Q): HA 4.199 4.199 4.025 0.174 RESID 29 (Q): CA 60.013 60.013 59.317 0.696 RESID 29 (Q): CB 28.468 28.468 27.537 0.931 RESID 29 (Q): H 8.866 8.866 8.863 0.003 RESID 30 (T): N 119.955 119.955 115.368 4.587 RESID 30 (T): HA 4.454 4.454 4.002 0.452 RESID 30 (T): CA 68.781 68.781 65.507 3.274 RESID 30 (T): CB 67.567 67.567 67.935 -0.368 RESID 30 (T): H 8.168 8.168 7.953 0.215 RESID 31 (I): N 118.777 118.777 123.092 -4.315 RESID 31 (I): HA 3.799 3.799 3.633 0.166 RESID 31 (I): CA 61.929 61.929 63.315 -1.386 RESID 31 (I): CB 35.977 35.977 37.149 -1.172 RESID 31 (I): H 7.159 7.159 7.833 -0.674 RESID 32 (N): N 118.007 118.007 118.539 -0.532 RESID 32 (N): HA 4.371 4.371 4.389 -0.018 RESID 32 (N): CA 58.052 58.052 56.384 1.668 RESID 32 (N): CB 40.081 40.081 38.432 1.649 RESID 32 (N): H 8.692 8.692 8.987 -0.295 RESID 33 (G): N 124.878 124.878 108.975 15.903 RESID 33 (G): H 8.688 8.688 8.215 0.473 RESID 34 (I): N 122.256 122.256 121.089 1.167 RESID 34 (I): HA 4.312 4.312 3.686 0.626 RESID 34 (I): CA 65.454 65.454 63.644 1.810 RESID 34 (I): CB 39.186 39.186 37.561 1.625 RESID 34 (I): H 8.244 8.244 8.543 -0.299 RESID 35 (E): N 120.621 120.621 119.579 1.042 RESID 35 (E): HA 4.314 4.314 4.189 0.125 RESID 35 (E): CA 60.592 60.592 58.993 1.599 RESID 35 (E): CB 29.752 29.752 29.348 0.404 RESID 35 (E): H 8.646 8.646 8.158 0.488 RESID 36 (K): N 115.927 115.927 119.487 -3.560 RESID 36 (K): HA 4.603 4.603 4.145 0.458 RESID 36 (K): CA 56.284 56.284 56.524 -0.240 RESID 36 (K): CB 32.839 32.839 31.317 1.522 RESID 36 (K): H 8.125 8.125 7.531 0.594 RESID 37 (N): N 114.474 114.474 114.183 0.291 RESID 37 (N): HA 4.734 4.734 4.572 0.162 RESID 37 (N): CA 55.434 55.434 54.459 0.975 RESID 37 (N): CB 37.804 37.804 36.824 0.980 RESID 37 (N): H 8.238 8.238 8.575 -0.337 RESID 38 (K): N 115.022 115.022 118.762 -3.740 RESID 38 (K): HA 4.464 4.464 4.535 -0.071 RESID 38 (K): CA 56.614 56.614 58.096 -1.482 RESID 38 (K): CB 34.086 34.086 35.158 -1.072 RESID 38 (K): H 8.761 8.761 8.469 0.292 RESID 39 (Y): N 117.018 117.018 114.151 2.867 RESID 39 (Y): HA 4.710 4.710 4.664 0.046 RESID 39 (Y): CA 56.377 56.377 56.155 0.222 RESID 39 (Y): H 7.098 7.098 7.506 -0.408 RESID 40 (N): N 123.636 123.636 119.571 4.065 RESID 40 (N): CB 39.376 39.376 38.467 0.909 RESID 40 (N): H 8.904 8.904 8.492 0.412 RESID 41 (P): HA 3.890 3.890 4.520 -0.630 RESID 41 (P): CA 63.470 63.470 63.106 0.364 RESID 41 (P): CB 32.461 32.461 32.208 0.253 RESID 42 (S): N 125.765 125.765 116.867 8.898 RESID 42 (S): HA 4.571 4.571 4.532 0.039 RESID 42 (S): CA 58.198 58.198 58.276 -0.078 RESID 42 (S): H 8.107 8.107 8.398 -0.291 RESID 43 (L): N 120.617 120.617 125.839 -5.222 RESID 43 (L): HA 4.014 4.014 4.000 0.014 RESID 43 (L): CA 59.245 59.245 59.145 0.099 RESID 43 (L): H 9.322 9.322 8.921 0.401 RESID 44 (Q): N 115.972 115.972 118.104 -2.132 RESID 44 (Q): HA 3.735 3.735 4.079 -0.344 RESID 44 (Q): CA 60.872 60.872 59.334 1.538 RESID 44 (Q): CB 29.150 29.150 27.713 1.437 RESID 44 (Q): H 8.952 8.952 8.703 0.249 RESID 45 (L): N 119.443 119.443 115.739 3.704 RESID 45 (L): HA 3.660 3.660 4.314 -0.654 RESID 45 (L): CA 54.862 54.862 57.211 -2.349 RESID 45 (L): H 8.129 8.129 7.405 0.724 RESID 46 (A): N 120.485 120.485 122.665 -2.180 RESID 46 (A): HA 4.060 4.060 4.009 0.051 RESID 46 (A): CA 56.485 56.485 55.048 1.437 RESID 46 (A): CB 20.741 20.741 18.301 2.440 RESID 46 (A): H 8.531 8.531 8.443 0.088 RESID 47 (L): N 116.554 116.554 119.595 -3.041 RESID 47 (L): HA 4.212 4.212 3.894 0.318 RESID 47 (L): CA 58.401 58.401 58.556 -0.155 RESID 47 (L): H 8.761 8.761 8.581 0.180 RESID 48 (K): N 121.029 121.029 118.418 2.611 RESID 48 (K): HA 3.681 3.681 3.965 -0.284 RESID 48 (K): CA 60.727 60.727 59.406 1.321 RESID 48 (K): H 8.068 8.068 7.555 0.513 RESID 49 (I): N 120.454 120.454 121.090 -0.636 RESID 49 (I): HA 3.674 3.674 3.904 -0.230 RESID 49 (I): CA 68.102 68.102 64.190 3.912 RESID 49 (I): H 8.822 8.822 7.867 0.955 RESID 50 (A): N 120.394 120.394 123.012 -2.618 RESID 50 (A): HA 4.113 4.113 4.045 0.068 RESID 50 (A): CA 56.296 56.296 55.383 0.914 RESID 50 (A): CB 18.932 18.932 18.088 0.844 RESID 50 (A): H 8.217 8.217 9.012 -0.795 RESID 51 (Y): N 117.083 117.083 117.548 -0.465 RESID 51 (Y): HA 4.371 4.371 4.002 0.369 RESID 51 (Y): CA 62.296 62.296 61.456 0.840 RESID 51 (Y): H 8.187 8.187 7.782 0.405 RESID 52 (Y): N 118.569 118.569 114.153 4.416 RESID 52 (Y): HA 4.309 4.309 4.449 -0.140 RESID 52 (Y): CA 63.752 63.752 59.502 4.250 RESID 52 (Y): H 9.091 9.091 7.473 1.618 RESID 53 (L): N 115.465 115.465 119.864 -4.399 RESID 53 (L): HA 4.582 4.582 4.345 0.237 RESID 53 (L): CA 55.136 55.136 55.701 -0.565 RESID 53 (L): H 8.443 8.443 8.306 0.137 RESID 54 (N): N 122.105 122.105 114.343 7.762 RESID 54 (N): HA 4.450 4.450 4.374 0.076 RESID 54 (N): CA 54.655 54.655 54.602 0.053 RESID 54 (N): CB 38.485 38.485 37.103 1.382 RESID 54 (N): H 8.099 8.099 7.779 0.320 RESID 55 (T): N 114.942 114.942 114.476 0.466 RESID 55 (T): HA 5.014 5.014 4.621 0.393 RESID 55 (T): CA 60.889 60.889 60.670 0.219 RESID 55 (T): CB 75.500 75.500 71.418 4.082 RESID 55 (T): H 8.277 8.277 7.672 0.605 RESID 56 (P): HA 4.579 4.579 4.476 0.103 RESID 56 (P): CA 63.276 63.276 62.645 0.631 RESID 56 (P): CB 32.235 32.235 32.537 -0.302 RESID 57 (L): HA 4.171 4.171 4.047 0.124 RESID 57 (L): CA 60.622 60.622 58.343 2.279 RESID 58 (E): N 123.079 123.079 115.535 7.544 RESID 58 (E): HA 4.762 4.762 4.029 0.733 RESID 58 (E): CA 59.809 59.809 58.750 1.059 RESID 58 (E): H 9.387 9.387 8.721 0.666 RESID 59 (D): N 117.677 117.677 118.239 -0.562 RESID 59 (D): HA 4.590 4.590 4.483 0.107 RESID 59 (D): CA 56.625 56.625 56.089 0.536 RESID 59 (D): CB 40.891 40.891 41.611 -0.720 RESID 59 (D): H 8.035 8.035 7.744 0.291 RESID 60 (I): N 119.506 119.506 112.117 7.389 RESID 60 (I): H 8.238 8.238 7.404 0.834 RESID 61 (F): N 115.913 115.913 124.316 -8.403 RESID 61 (F): H 8.548 8.548 8.731 -0.183 RESID 62 (Q): N 116.558 116.558 122.896 -6.338 RESID 62 (Q): H 8.808 8.808 7.659 1.149 RESID 63 (W): N 125.624 125.624 124.408 1.216 RESID 63 (W): H 9.515 9.515 7.802 1.713 RESID 64 (Q): N 127.215 127.215 114.337 12.878 RESID 64 (Q): CB 31.573 31.573 27.378 4.195 RESID 64 (Q): H 8.023 8.023 8.176 -0.153 RESID 65 (P): HA 4.710 4.710 4.300 0.410 RESID 65 (P): CA 62.800 62.800 64.632 -1.832 N HA C CA CB H RESID 3 (I): ----- 0.661 ----- -1.434 1.425 ----- RESID 4 (N): 4.139 ----- ----- ----- 3.302 1.111 RESID 6 (L): -1.089 -0.376 ----- 2.503 ----- -0.083 RESID 7 (K): -0.457 -0.082 ----- 2.438 1.046 1.165 RESID 8 (L): -4.012 0.074 ----- 0.912 1.998 0.089 RESID 9 (I): -0.604 0.233 ----- 0.155 1.142 0.742 RESID 10 (R): -0.667 -0.017 ----- 1.570 -0.990 0.507 RESID 11 (E): -1.825 0.094 ----- 1.266 0.945 0.834 RESID 12 (K): 2.281 0.095 ----- 1.749 1.037 0.536 RESID 13 (K): 0.533 -0.084 ----- 0.416 -0.687 0.367 RESID 14 (K): -0.852 0.145 ----- 1.096 -0.200 0.212 RESID 15 (I): -1.167 0.354 ----- 0.727 0.215 -0.582 RESID 16 (S): 5.241 -0.032 ----- 0.784 ----- 0.971 RESID 17 (Q): -1.128 -0.280 ----- 3.643 1.454 0.577 RESID 18 (S): -1.403 ----- ----- ----- ----- 0.448 RESID 19 (E): 3.729 0.080 ----- 0.075 0.950 0.333 RESID 20 (L): 3.496 -0.371 ----- 1.312 ----- 1.075 RESID 21 (A): -1.296 -0.417 ----- 0.017 -0.405 -0.102 RESID 22 (A): -2.827 0.192 ----- 1.213 0.074 0.397 RESID 23 (L): 0.410 0.031 ----- 1.433 ----- 0.014 RESID 24 (L): 3.138 0.004 ----- 0.981 ----- 0.032 RESID 25 (E): 0.879 0.089 ----- 0.881 0.171 0.107 RESID 26 (V): -2.456 0.308 ----- -1.020 ----- 0.684 RESID 27 (S): -2.379 ----- ----- ----- -0.726 0.376 RESID 28 (R): -12.235 -0.149 ----- 0.668 -0.194 -0.735 RESID 29 (Q): 0.020 0.174 ----- 0.696 0.931 0.003 RESID 30 (T): 4.587 0.452 ----- 3.274 -0.368 0.215 RESID 31 (I): -4.315 0.166 ----- -1.386 -1.172 -0.674 RESID 32 (N): -0.532 -0.018 ----- 1.668 1.649 -0.295 RESID 33 (G): 15.903 ----- ----- ----- ----- 0.473 RESID 34 (I): 1.167 0.626 ----- 1.810 1.625 -0.299 RESID 35 (E): 1.042 0.125 ----- 1.599 0.404 0.488 RESID 36 (K): -3.560 0.458 ----- -0.240 1.522 0.594 RESID 37 (N): 0.291 0.162 ----- 0.975 0.980 -0.337 RESID 38 (K): -3.740 -0.071 ----- -1.482 -1.072 0.292 RESID 39 (Y): 2.867 0.046 ----- 0.222 ----- -0.408 RESID 40 (N): 4.065 ----- ----- ----- 0.909 0.412 RESID 41 (P): ----- -0.630 ----- 0.364 0.253 ----- RESID 42 (S): 8.898 0.039 ----- -0.078 ----- -0.291 RESID 43 (L): -5.222 0.014 ----- 0.099 ----- 0.401 RESID 44 (Q): -2.132 -0.344 ----- 1.538 1.437 0.249 RESID 45 (L): 3.704 -0.654 ----- -2.349 ----- 0.724 RESID 46 (A): -2.180 0.051 ----- 1.437 2.440 0.088 RESID 47 (L): -3.041 0.318 ----- -0.155 ----- 0.180 RESID 48 (K): 2.611 -0.284 ----- 1.321 ----- 0.513 RESID 49 (I): -0.636 -0.230 ----- 3.912 ----- 0.955 RESID 50 (A): -2.618 0.068 ----- 0.914 0.844 -0.795 RESID 51 (Y): -0.465 0.369 ----- 0.840 ----- 0.405 RESID 52 (Y): 4.416 -0.140 ----- 4.250 ----- 1.618 RESID 53 (L): -4.399 0.237 ----- -0.565 ----- 0.137 RESID 54 (N): 7.762 0.076 ----- 0.053 1.382 0.320 RESID 55 (T): 0.466 0.393 ----- 0.219 4.082 0.605 RESID 56 (P): ----- 0.103 ----- 0.631 -0.302 ----- RESID 57 (L): ----- 0.124 ----- 2.279 ----- ----- RESID 58 (E): 7.544 0.733 ----- 1.059 ----- 0.666 RESID 59 (D): -0.562 0.107 ----- 0.536 -0.720 0.291 RESID 60 (I): 7.389 ----- ----- ----- ----- 0.834 RESID 61 (F): -8.403 ----- ----- ----- ----- -0.183 RESID 62 (Q): -6.338 ----- ----- ----- ----- 1.149 RESID 63 (W): 1.216 ----- ----- ----- ----- 1.713 RESID 64 (Q): 12.878 ----- ----- ----- 4.195 -0.153 RESID 65 (P): ----- 0.410 ----- -1.832 ----- ----- DATA CS_STAT_INFO N RMS: 4.704 ppm Count: 58 Average Difference: -0.537 +/- 4.714 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 52 Average Difference: -0.066 +/- 0.293 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: 1.575 ppm Count: 52 Average Difference: -0.827 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.528 ppm Count: 38 Average Difference: -0.826 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 58 Average Difference: -0.328 +/- 0.534 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 116.473 6.550 RESID 2 (I): CB 39.932 39.932 36.734 3.198 RESID 2 (I): H 9.199 9.199 8.062 1.137 RESID 3 (I): HA 4.499 4.499 4.049 0.450 RESID 3 (I): CA 60.783 60.783 60.200 0.583 RESID 3 (I): CB 39.555 39.555 39.422 0.133 RESID 4 (N): N 124.021 124.021 126.182 -2.161 RESID 4 (N): CB 40.713 40.713 39.217 1.496 RESID 4 (N): H 9.123 9.123 8.599 0.524 RESID 6 (L): N 120.649 120.649 122.235 -1.586 RESID 6 (L): HA 3.784 3.784 4.101 -0.317 RESID 6 (L): CA 60.599 60.599 58.245 2.354 RESID 6 (L): H 8.602 8.602 8.479 0.123 RESID 7 (K): N 118.177 118.177 118.851 -0.674 RESID 7 (K): HA 3.932 3.932 3.991 -0.059 RESID 7 (K): CA 61.306 61.306 59.357 1.949 RESID 7 (K): CB 32.434 32.434 31.570 0.864 RESID 7 (K): H 8.972 8.972 7.875 1.097 RESID 8 (L): N 116.322 116.322 121.149 -4.827 RESID 8 (L): HA 4.190 4.190 4.111 0.079 RESID 8 (L): CA 58.290 58.290 57.271 1.019 RESID 8 (L): CB 42.759 42.759 40.544 2.215 RESID 8 (L): H 7.743 7.743 7.802 -0.059 RESID 9 (I): N 119.138 119.138 119.459 -0.321 RESID 9 (I): HA 3.914 3.914 3.622 0.292 RESID 9 (I): CA 63.858 63.858 64.046 -0.188 RESID 9 (I): CB 37.684 37.684 36.465 1.219 RESID 9 (I): H 8.239 8.239 8.872 -0.633 RESID 10 (R): N 120.186 120.186 121.087 -0.901 RESID 10 (R): HA 3.890 3.890 3.879 0.011 RESID 10 (R): CA 61.668 61.668 60.182 1.486 RESID 10 (R): CB 29.394 29.394 30.287 -0.893 RESID 10 (R): H 9.291 9.291 8.643 0.648 RESID 11 (E): N 115.814 115.814 118.185 -2.371 RESID 11 (E): HA 4.201 4.201 4.158 0.043 RESID 11 (E): CA 60.286 60.286 58.632 1.654 RESID 11 (E): CB 29.814 29.814 29.149 0.665 RESID 11 (E): H 8.732 8.732 8.119 0.613 RESID 12 (K): N 122.969 122.969 120.537 2.432 RESID 12 (K): HA 4.223 4.223 4.128 0.095 RESID 12 (K): CA 60.217 60.217 58.407 1.810 RESID 12 (K): CB 32.898 32.898 32.505 0.393 RESID 12 (K): H 8.275 8.275 8.031 0.244 RESID 13 (K): N 116.324 116.324 116.001 0.323 RESID 13 (K): HA 4.312 4.312 4.267 0.045 RESID 13 (K): CA 55.931 55.931 56.171 -0.240 RESID 13 (K): CB 31.753 31.753 32.468 -0.715 RESID 13 (K): H 7.800 7.800 8.048 -0.248 RESID 14 (K): N 115.342 115.342 114.617 0.725 RESID 14 (K): HA 4.045 4.045 3.995 0.050 RESID 14 (K): CA 58.054 58.054 57.039 1.015 RESID 14 (K): CB 29.048 29.048 29.245 -0.197 RESID 14 (K): H 8.090 8.090 7.556 0.534 RESID 15 (I): N 118.356 118.356 119.201 -0.845 RESID 15 (I): HA 4.634 4.634 4.339 0.295 RESID 15 (I): CA 60.680 60.680 59.536 1.143 RESID 15 (I): CB 41.559 41.559 42.788 -1.229 RESID 15 (I): H 7.593 7.593 8.515 -0.922 RESID 16 (S): N 125.139 125.139 120.188 4.951 RESID 16 (S): HA 4.571 4.571 4.755 -0.184 RESID 16 (S): CA 57.781 57.781 56.903 0.878 RESID 16 (S): H 9.500 9.500 9.510 -0.010 RESID 17 (Q): N 120.188 120.188 121.396 -1.208 RESID 17 (Q): HA 3.879 3.879 4.058 -0.179 RESID 17 (Q): CA 62.662 62.662 59.487 3.175 RESID 17 (Q): CB 29.744 29.744 28.554 1.190 RESID 17 (Q): H 9.575 9.575 8.911 0.664 RESID 18 (S): N 113.031 113.031 114.620 -1.589 RESID 18 (S): H 9.031 9.031 8.409 0.622 RESID 19 (E): N 124.044 124.044 120.548 3.496 RESID 19 (E): HA 4.182 4.182 4.056 0.126 RESID 19 (E): CA 59.409 59.409 59.340 0.069 RESID 19 (E): CB 30.439 30.439 29.250 1.189 RESID 19 (E): H 8.381 8.381 8.000 0.381 RESID 20 (L): N 120.001 120.001 116.711 3.290 RESID 20 (L): HA 4.099 4.099 4.454 -0.355 RESID 20 (L): CA 58.450 58.450 56.683 1.767 RESID 20 (L): H 8.340 8.340 7.495 0.845 RESID 21 (A): N 119.822 119.822 122.693 -2.871 RESID 21 (A): HA 3.596 3.596 3.904 -0.308 RESID 21 (A): CA 54.808 54.808 54.797 0.011 RESID 21 (A): CB 17.756 17.756 18.255 -0.499 RESID 21 (A): H 8.632 8.632 8.594 0.038 RESID 22 (A): N 117.186 117.186 119.962 -2.776 RESID 22 (A): HA 4.282 4.282 4.088 0.194 RESID 22 (A): CA 55.532 55.532 54.366 1.166 RESID 22 (A): CB 18.553 18.553 18.510 0.043 RESID 22 (A): H 7.847 7.847 7.413 0.434 RESID 23 (L): N 118.505 118.505 118.709 -0.204 RESID 23 (L): HA 4.051 4.051 4.086 -0.035 RESID 23 (L): CA 58.127 58.127 57.236 0.891 RESID 23 (L): H 7.546 7.546 7.639 -0.093 RESID 24 (L): N 114.492 114.492 113.957 0.535 RESID 24 (L): HA 4.286 4.286 4.288 -0.002 RESID 24 (L): CA 55.694 55.694 55.004 0.690 RESID 24 (L): H 7.450 7.450 7.546 -0.096 RESID 25 (E): N 114.844 114.844 113.650 1.194 RESID 25 (E): HA 4.046 4.046 3.888 0.158 RESID 25 (E): CA 58.233 58.233 57.474 0.759 RESID 25 (E): CB 27.893 27.893 27.667 0.226 RESID 25 (E): H 8.045 8.045 8.329 -0.284 RESID 26 (V): N 109.674 109.674 111.427 -1.753 RESID 26 (V): HA 4.770 4.770 4.426 0.344 RESID 26 (V): CA 58.343 58.343 59.140 -0.797 RESID 26 (V): H 8.012 8.012 7.283 0.729 RESID 27 (S): N 114.352 114.352 115.849 -1.497 RESID 27 (S): CB 63.110 63.110 63.908 -0.798 RESID 27 (S): H 8.672 8.672 8.404 0.268 RESID 28 (R): N 115.247 115.247 126.652 -11.405 RESID 28 (R): HA 3.759 3.759 3.939 -0.180 RESID 28 (R): CA 60.758 60.758 59.980 0.778 RESID 28 (R): CB 29.950 29.950 30.085 -0.135 RESID 28 (R): H 8.263 8.263 8.929 -0.666 RESID 29 (Q): N 117.283 117.283 116.329 0.954 RESID 29 (Q): HA 4.199 4.199 4.092 0.107 RESID 29 (Q): CA 60.013 60.013 59.173 0.840 RESID 29 (Q): CB 28.468 28.468 27.579 0.889 RESID 29 (Q): H 8.866 8.866 8.861 0.005 RESID 30 (T): N 119.955 119.955 116.145 3.810 RESID 30 (T): HA 4.454 4.454 3.978 0.476 RESID 30 (T): CA 68.781 68.781 65.799 2.982 RESID 30 (T): CB 67.567 67.567 68.235 -0.668 RESID 30 (T): H 8.168 8.168 7.305 0.863 RESID 31 (I): N 118.777 118.777 122.786 -4.009 RESID 31 (I): HA 3.799 3.799 3.630 0.169 RESID 31 (I): CA 61.929 61.929 63.889 -1.960 RESID 31 (I): CB 35.977 35.977 37.859 -1.882 RESID 31 (I): H 7.159 7.159 7.614 -0.455 RESID 32 (N): N 118.007 118.007 118.704 -0.697 RESID 32 (N): HA 4.371 4.371 4.469 -0.098 RESID 32 (N): CA 58.052 58.052 56.260 1.792 RESID 32 (N): CB 40.081 40.081 38.178 1.903 RESID 32 (N): H 8.692 8.692 8.940 -0.248 RESID 33 (G): N 124.878 124.878 108.259 16.619 RESID 33 (G): H 8.688 8.688 8.260 0.428 RESID 34 (I): N 122.256 122.256 121.886 0.370 RESID 34 (I): HA 4.312 4.312 3.512 0.800 RESID 34 (I): CA 65.454 65.454 64.183 1.271 RESID 34 (I): CB 39.186 39.186 37.501 1.685 RESID 34 (I): H 8.244 8.244 8.576 -0.332 RESID 35 (E): N 120.621 120.621 119.781 0.840 RESID 35 (E): HA 4.314 4.314 4.142 0.172 RESID 35 (E): CA 60.592 60.592 58.432 2.160 RESID 35 (E): CB 29.752 29.752 29.245 0.507 RESID 35 (E): H 8.646 8.646 8.624 0.022 RESID 36 (K): N 115.927 115.927 118.234 -2.307 RESID 36 (K): HA 4.603 4.603 4.161 0.442 RESID 36 (K): CA 56.284 56.284 56.257 0.027 RESID 36 (K): CB 32.839 32.839 31.054 1.785 RESID 36 (K): H 8.125 8.125 7.502 0.623 RESID 37 (N): N 114.474 114.474 115.659 -1.185 RESID 37 (N): HA 4.734 4.734 4.517 0.217 RESID 37 (N): CA 55.434 55.434 54.575 0.859 RESID 37 (N): CB 37.804 37.804 37.960 -0.156 RESID 37 (N): H 8.238 8.238 8.539 -0.301 RESID 38 (K): N 115.022 115.022 118.282 -3.260 RESID 38 (K): HA 4.464 4.464 4.498 -0.034 RESID 38 (K): CA 56.614 56.614 58.355 -1.741 RESID 38 (K): CB 34.086 34.086 35.072 -0.987 RESID 38 (K): H 8.761 8.761 8.326 0.435 RESID 39 (Y): N 117.018 117.018 113.799 3.219 RESID 39 (Y): HA 4.710 4.710 4.630 0.080 RESID 39 (Y): CA 56.377 56.377 55.753 0.624 RESID 39 (Y): H 7.098 7.098 7.291 -0.193 RESID 40 (N): N 123.636 123.636 120.259 3.377 RESID 40 (N): CB 39.376 39.376 39.498 -0.122 RESID 40 (N): H 8.904 8.904 8.631 0.273 RESID 41 (P): HA 3.890 3.890 4.533 -0.643 RESID 41 (P): CA 63.470 63.470 63.061 0.409 RESID 41 (P): CB 32.461 32.461 32.286 0.175 RESID 42 (S): N 125.765 125.765 117.149 8.616 RESID 42 (S): HA 4.571 4.571 4.327 0.244 RESID 42 (S): CA 58.198 58.198 59.368 -1.170 RESID 42 (S): H 8.107 8.107 8.504 -0.397 RESID 43 (L): N 120.617 120.617 126.733 -6.116 RESID 43 (L): HA 4.014 4.014 3.972 0.042 RESID 43 (L): CA 59.245 59.245 58.820 0.425 RESID 43 (L): H 9.322 9.322 8.817 0.505 RESID 44 (Q): N 115.972 115.972 117.710 -1.738 RESID 44 (Q): HA 3.735 3.735 4.100 -0.365 RESID 44 (Q): CA 60.872 60.872 58.905 1.967 RESID 44 (Q): CB 29.150 29.150 27.811 1.339 RESID 44 (Q): H 8.952 8.952 8.780 0.172 RESID 45 (L): N 119.443 119.443 116.001 3.442 RESID 45 (L): HA 3.660 3.660 4.366 -0.706 RESID 45 (L): CA 54.862 54.862 57.098 -2.236 RESID 45 (L): H 8.129 8.129 7.330 0.799 RESID 46 (A): N 120.485 120.485 123.486 -3.001 RESID 46 (A): HA 4.060 4.060 4.041 0.019 RESID 46 (A): CA 56.485 56.485 55.160 1.325 RESID 46 (A): CB 20.741 20.741 18.172 2.568 RESID 46 (A): H 8.531 8.531 8.961 -0.430 RESID 47 (L): N 116.554 116.554 119.931 -3.377 RESID 47 (L): HA 4.212 4.212 4.032 0.180 RESID 47 (L): CA 58.401 58.401 58.459 -0.058 RESID 47 (L): H 8.761 8.761 8.641 0.120 RESID 48 (K): N 121.029 121.029 119.694 1.335 RESID 48 (K): HA 3.681 3.681 4.076 -0.395 RESID 48 (K): CA 60.727 60.727 59.803 0.924 RESID 48 (K): H 8.068 8.068 7.480 0.588 RESID 49 (I): N 120.454 120.454 118.584 1.870 RESID 49 (I): HA 3.674 3.674 4.024 -0.350 RESID 49 (I): CA 68.102 68.102 64.857 3.245 RESID 49 (I): H 8.822 8.822 7.918 0.904 RESID 50 (A): N 120.394 120.394 123.723 -3.329 RESID 50 (A): HA 4.113 4.113 3.952 0.161 RESID 50 (A): CA 56.296 56.296 55.283 1.013 RESID 50 (A): CB 18.932 18.932 18.122 0.810 RESID 50 (A): H 8.217 8.217 8.942 -0.725 RESID 51 (Y): N 117.083 117.083 120.267 -3.184 RESID 51 (Y): HA 4.371 4.371 3.939 0.432 RESID 51 (Y): CA 62.296 62.296 62.363 -0.067 RESID 51 (Y): H 8.187 8.187 8.749 -0.562 RESID 52 (Y): N 118.569 118.569 115.671 2.898 RESID 52 (Y): HA 4.309 4.309 4.161 0.148 RESID 52 (Y): CA 63.752 63.752 61.056 2.696 RESID 52 (Y): H 9.091 9.091 7.904 1.187 RESID 53 (L): N 115.465 115.465 118.320 -2.855 RESID 53 (L): HA 4.582 4.582 4.178 0.404 RESID 53 (L): CA 55.136 55.136 56.683 -1.547 RESID 53 (L): H 8.443 8.443 8.448 -0.005 RESID 54 (N): N 122.105 122.105 114.266 7.839 RESID 54 (N): HA 4.450 4.450 4.407 0.043 RESID 54 (N): CA 54.655 54.655 54.464 0.191 RESID 54 (N): CB 38.485 38.485 36.685 1.800 RESID 54 (N): H 8.099 8.099 7.706 0.393 RESID 55 (T): N 114.942 114.942 114.459 0.483 RESID 55 (T): HA 5.014 5.014 4.888 0.126 RESID 55 (T): CA 60.889 60.889 60.307 0.582 RESID 55 (T): CB 75.500 75.500 71.585 3.915 RESID 55 (T): H 8.277 8.277 8.371 -0.094 RESID 56 (P): HA 4.579 4.579 4.636 -0.057 RESID 56 (P): CA 63.276 63.276 62.245 1.031 RESID 56 (P): CB 32.235 32.235 32.685 -0.450 RESID 57 (L): HA 4.171 4.171 4.051 0.120 RESID 57 (L): CA 60.622 60.622 58.200 2.422 RESID 58 (E): N 123.079 123.079 116.108 6.971 RESID 58 (E): HA 4.762 4.762 4.172 0.590 RESID 58 (E): CA 59.809 59.809 59.195 0.614 RESID 58 (E): H 9.387 9.387 8.788 0.599 RESID 59 (D): N 117.677 117.677 119.670 -1.993 RESID 59 (D): HA 4.590 4.590 4.431 0.159 RESID 59 (D): CA 56.625 56.625 56.581 0.044 RESID 59 (D): CB 40.891 40.891 40.843 0.048 RESID 59 (D): H 8.035 8.035 8.273 -0.238 RESID 60 (I): N 119.506 119.506 112.777 6.729 RESID 60 (I): H 8.238 8.238 7.508 0.730 RESID 61 (F): N 115.913 115.913 122.471 -6.558 RESID 61 (F): H 8.548 8.548 8.352 0.196 RESID 62 (Q): N 116.558 116.558 119.171 -2.613 RESID 62 (Q): H 8.808 8.808 7.716 1.092 RESID 63 (W): N 125.624 125.624 119.380 6.244 RESID 63 (W): H 9.515 9.515 7.100 2.415 RESID 64 (Q): N 127.215 127.215 120.650 6.565 RESID 64 (Q): CB 31.573 31.573 28.541 3.032 RESID 64 (Q): H 8.023 8.023 8.532 -0.509 RESID 65 (P): HA 4.710 4.710 4.409 0.301 RESID 65 (P): CA 62.800 62.800 62.596 0.204 N HA C CA CB H RESID 3 (I): ----- 0.450 ----- 0.583 0.133 ----- RESID 4 (N): -2.161 ----- ----- ----- 1.496 0.524 RESID 6 (L): -1.586 -0.317 ----- 2.354 ----- 0.123 RESID 7 (K): -0.674 -0.059 ----- 1.949 0.864 1.097 RESID 8 (L): -4.827 0.079 ----- 1.019 2.215 -0.059 RESID 9 (I): -0.321 0.292 ----- -0.188 1.219 -0.633 RESID 10 (R): -0.901 0.011 ----- 1.486 -0.893 0.648 RESID 11 (E): -2.371 0.043 ----- 1.654 0.665 0.613 RESID 12 (K): 2.432 0.095 ----- 1.810 0.393 0.244 RESID 13 (K): 0.323 0.045 ----- -0.240 -0.715 -0.248 RESID 14 (K): 0.725 0.050 ----- 1.015 -0.197 0.534 RESID 15 (I): -0.845 0.295 ----- 1.143 -1.229 -0.922 RESID 16 (S): 4.951 -0.184 ----- 0.878 ----- -0.010 RESID 17 (Q): -1.208 -0.179 ----- 3.175 1.190 0.664 RESID 18 (S): -1.589 ----- ----- ----- ----- 0.622 RESID 19 (E): 3.496 0.126 ----- 0.069 1.189 0.381 RESID 20 (L): 3.290 -0.355 ----- 1.767 ----- 0.845 RESID 21 (A): -2.871 -0.308 ----- 0.011 -0.499 0.038 RESID 22 (A): -2.776 0.194 ----- 1.166 0.043 0.434 RESID 23 (L): -0.204 -0.035 ----- 0.891 ----- -0.093 RESID 24 (L): 0.535 -0.002 ----- 0.690 ----- -0.096 RESID 25 (E): 1.194 0.158 ----- 0.759 0.226 -0.284 RESID 26 (V): -1.753 0.344 ----- -0.797 ----- 0.729 RESID 27 (S): -1.497 ----- ----- ----- -0.798 0.268 RESID 28 (R): -11.405 -0.180 ----- 0.778 -0.135 -0.666 RESID 29 (Q): 0.954 0.107 ----- 0.840 0.889 0.005 RESID 30 (T): 3.810 0.476 ----- 2.982 -0.668 0.863 RESID 31 (I): -4.009 0.169 ----- -1.960 -1.882 -0.455 RESID 32 (N): -0.697 -0.098 ----- 1.792 1.903 -0.248 RESID 33 (G): 16.619 ----- ----- ----- ----- 0.428 RESID 34 (I): 0.370 0.800 ----- 1.271 1.685 -0.332 RESID 35 (E): 0.840 0.172 ----- 2.160 0.507 0.022 RESID 36 (K): -2.307 0.442 ----- 0.027 1.785 0.623 RESID 37 (N): -1.185 0.217 ----- 0.859 -0.156 -0.301 RESID 38 (K): -3.260 -0.034 ----- -1.741 -0.987 0.435 RESID 39 (Y): 3.219 0.080 ----- 0.624 ----- -0.193 RESID 40 (N): 3.377 ----- ----- ----- -0.122 0.273 RESID 41 (P): ----- -0.643 ----- 0.409 0.175 ----- RESID 42 (S): 8.616 0.244 ----- -1.170 ----- -0.397 RESID 43 (L): -6.116 0.042 ----- 0.425 ----- 0.505 RESID 44 (Q): -1.738 -0.365 ----- 1.967 1.339 0.172 RESID 45 (L): 3.442 -0.706 ----- -2.236 ----- 0.799 RESID 46 (A): -3.001 0.019 ----- 1.325 2.568 -0.430 RESID 47 (L): -3.377 0.180 ----- -0.058 ----- 0.120 RESID 48 (K): 1.335 -0.395 ----- 0.924 ----- 0.588 RESID 49 (I): 1.870 -0.350 ----- 3.245 ----- 0.904 RESID 50 (A): -3.329 0.161 ----- 1.013 0.810 -0.725 RESID 51 (Y): -3.184 0.432 ----- -0.067 ----- -0.562 RESID 52 (Y): 2.898 0.148 ----- 2.696 ----- 1.187 RESID 53 (L): -2.855 0.404 ----- -1.547 ----- -0.005 RESID 54 (N): 7.839 0.043 ----- 0.191 1.800 0.393 RESID 55 (T): 0.483 0.126 ----- 0.582 3.915 -0.094 RESID 56 (P): ----- -0.057 ----- 1.031 -0.450 ----- RESID 57 (L): ----- 0.120 ----- 2.422 ----- ----- RESID 58 (E): 6.971 0.590 ----- 0.614 ----- 0.599 RESID 59 (D): -1.993 0.159 ----- 0.044 0.048 -0.238 RESID 60 (I): 6.729 ----- ----- ----- ----- 0.730 RESID 61 (F): -6.558 ----- ----- ----- ----- 0.196 RESID 62 (Q): -2.613 ----- ----- ----- ----- 1.092 RESID 63 (W): 6.244 ----- ----- ----- ----- 2.415 RESID 64 (Q): 6.565 ----- ----- ----- 3.032 -0.509 RESID 65 (P): ----- 0.301 ----- 0.204 ----- ----- DATA CS_STAT_INFO N RMS: 4.398 ppm Count: 58 Average Difference: -0.387 +/- 4.419 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 52 Average Difference: -0.064 +/- 0.291 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: 1.448 ppm Count: 52 Average Difference: -0.785 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.447 ppm Count: 38 Average Difference: -0.646 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 58 Average Difference: -0.237 +/- 0.596 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 120.628 2.395 RESID 2 (I): CB 39.932 39.932 38.258 1.674 RESID 2 (I): H 9.199 9.199 8.200 0.999 RESID 3 (I): HA 4.499 4.499 4.210 0.289 RESID 3 (I): CA 60.783 60.783 59.194 1.589 RESID 3 (I): CB 39.555 39.555 39.184 0.370 RESID 4 (N): N 124.021 124.021 116.870 7.151 RESID 4 (N): CB 40.713 40.713 40.525 0.188 RESID 4 (N): H 9.123 9.123 8.264 0.859 RESID 6 (L): N 120.649 120.649 122.495 -1.846 RESID 6 (L): HA 3.784 3.784 4.128 -0.344 RESID 6 (L): CA 60.599 60.599 57.648 2.950 RESID 6 (L): H 8.602 8.602 8.996 -0.394 RESID 7 (K): N 118.177 118.177 118.250 -0.073 RESID 7 (K): HA 3.932 3.932 4.013 -0.080 RESID 7 (K): CA 61.306 61.306 59.322 1.984 RESID 7 (K): CB 32.434 32.434 31.651 0.783 RESID 7 (K): H 8.972 8.972 9.084 -0.112 RESID 8 (L): N 116.322 116.322 120.085 -3.763 RESID 8 (L): HA 4.190 4.190 4.153 0.037 RESID 8 (L): CA 58.290 58.290 57.967 0.324 RESID 8 (L): CB 42.759 42.759 41.036 1.723 RESID 8 (L): H 7.743 7.743 8.060 -0.317 RESID 9 (I): N 119.138 119.138 119.308 -0.170 RESID 9 (I): HA 3.914 3.914 3.685 0.229 RESID 9 (I): CA 63.858 63.858 63.694 0.164 RESID 9 (I): CB 37.684 37.684 36.296 1.388 RESID 9 (I): H 8.239 8.239 7.756 0.483 RESID 10 (R): N 120.186 120.186 120.967 -0.781 RESID 10 (R): HA 3.890 3.890 3.915 -0.025 RESID 10 (R): CA 61.668 61.668 59.616 2.052 RESID 10 (R): CB 29.394 29.394 30.122 -0.728 RESID 10 (R): H 9.291 9.291 8.024 1.267 RESID 11 (E): N 115.814 115.814 117.330 -1.516 RESID 11 (E): HA 4.201 4.201 4.107 0.094 RESID 11 (E): CA 60.286 60.286 58.920 1.366 RESID 11 (E): CB 29.814 29.814 28.808 1.006 RESID 11 (E): H 8.732 8.732 7.986 0.746 RESID 12 (K): N 122.969 122.969 119.976 2.993 RESID 12 (K): HA 4.223 4.223 4.139 0.084 RESID 12 (K): CA 60.217 60.217 58.404 1.813 RESID 12 (K): CB 32.898 32.898 32.117 0.781 RESID 12 (K): H 8.275 8.275 7.819 0.456 RESID 13 (K): N 116.324 116.324 115.429 0.895 RESID 13 (K): HA 4.312 4.312 4.322 -0.010 RESID 13 (K): CA 55.931 55.931 55.822 0.109 RESID 13 (K): CB 31.753 31.753 32.719 -0.966 RESID 13 (K): H 7.800 7.800 7.545 0.255 RESID 14 (K): N 115.342 115.342 116.331 -0.989 RESID 14 (K): HA 4.045 4.045 3.948 0.097 RESID 14 (K): CA 58.054 58.054 56.663 1.391 RESID 14 (K): CB 29.048 29.048 29.460 -0.412 RESID 14 (K): H 8.090 8.090 7.432 0.658 RESID 15 (I): N 118.356 118.356 120.506 -2.150 RESID 15 (I): HA 4.634 4.634 4.204 0.430 RESID 15 (I): CA 60.680 60.680 59.942 0.738 RESID 15 (I): CB 41.559 41.559 40.228 1.331 RESID 15 (I): H 7.593 7.593 7.684 -0.091 RESID 16 (S): N 125.139 125.139 122.108 3.031 RESID 16 (S): HA 4.571 4.571 4.498 0.073 RESID 16 (S): CA 57.781 57.781 57.849 -0.068 RESID 16 (S): H 9.500 9.500 8.787 0.713 RESID 17 (Q): N 120.188 120.188 121.400 -1.212 RESID 17 (Q): HA 3.879 3.879 4.064 -0.185 RESID 17 (Q): CA 62.662 62.662 59.356 3.306 RESID 17 (Q): CB 29.744 29.744 28.500 1.244 RESID 17 (Q): H 9.575 9.575 8.974 0.601 RESID 18 (S): N 113.031 113.031 115.273 -2.242 RESID 18 (S): H 9.031 9.031 8.175 0.856 RESID 19 (E): N 124.044 124.044 120.560 3.484 RESID 19 (E): HA 4.182 4.182 4.058 0.124 RESID 19 (E): CA 59.409 59.409 59.575 -0.166 RESID 19 (E): CB 30.439 30.439 29.598 0.841 RESID 19 (E): H 8.381 8.381 7.838 0.543 RESID 20 (L): N 120.001 120.001 115.576 4.425 RESID 20 (L): HA 4.099 4.099 4.467 -0.368 RESID 20 (L): CA 58.450 58.450 57.103 1.347 RESID 20 (L): H 8.340 8.340 7.283 1.057 RESID 21 (A): N 119.822 119.822 120.522 -0.700 RESID 21 (A): HA 3.596 3.596 3.954 -0.358 RESID 21 (A): CA 54.808 54.808 54.575 0.233 RESID 21 (A): CB 17.756 17.756 18.331 -0.575 RESID 21 (A): H 8.632 8.632 8.451 0.181 RESID 22 (A): N 117.186 117.186 121.549 -4.363 RESID 22 (A): HA 4.282 4.282 4.090 0.192 RESID 22 (A): CA 55.532 55.532 54.592 0.940 RESID 22 (A): CB 18.553 18.553 18.409 0.144 RESID 22 (A): H 7.847 7.847 7.528 0.319 RESID 23 (L): N 118.505 118.505 118.582 -0.077 RESID 23 (L): HA 4.051 4.051 3.978 0.073 RESID 23 (L): CA 58.127 58.127 57.085 1.042 RESID 23 (L): H 7.546 7.546 7.877 -0.331 RESID 24 (L): N 114.492 114.492 114.254 0.238 RESID 24 (L): HA 4.286 4.286 4.281 0.005 RESID 24 (L): CA 55.694 55.694 55.457 0.237 RESID 24 (L): H 7.450 7.450 7.695 -0.245 RESID 25 (E): N 114.844 114.844 114.319 0.525 RESID 25 (E): HA 4.046 4.046 3.894 0.152 RESID 25 (E): CA 58.233 58.233 57.525 0.708 RESID 25 (E): CB 27.893 27.893 27.721 0.172 RESID 25 (E): H 8.045 8.045 7.800 0.245 RESID 26 (V): N 109.674 109.674 112.843 -3.169 RESID 26 (V): HA 4.770 4.770 4.427 0.343 RESID 26 (V): CA 58.343 58.343 59.696 -1.353 RESID 26 (V): H 8.012 8.012 7.651 0.361 RESID 27 (S): N 114.352 114.352 117.112 -2.760 RESID 27 (S): CB 63.110 63.110 63.559 -0.448 RESID 27 (S): H 8.672 8.672 8.344 0.328 RESID 28 (R): N 115.247 115.247 127.791 -12.544 RESID 28 (R): HA 3.759 3.759 3.918 -0.159 RESID 28 (R): CA 60.758 60.758 59.991 0.767 RESID 28 (R): CB 29.950 29.950 30.361 -0.411 RESID 28 (R): H 8.263 8.263 8.859 -0.596 RESID 29 (Q): N 117.283 117.283 117.104 0.179 RESID 29 (Q): HA 4.199 4.199 4.122 0.077 RESID 29 (Q): CA 60.013 60.013 58.999 1.014 RESID 29 (Q): CB 28.468 28.468 27.692 0.776 RESID 29 (Q): H 8.866 8.866 8.833 0.033 RESID 30 (T): N 119.955 119.955 113.541 6.414 RESID 30 (T): HA 4.454 4.454 4.004 0.450 RESID 30 (T): CA 68.781 68.781 64.942 3.839 RESID 30 (T): CB 67.567 67.567 68.367 -0.800 RESID 30 (T): H 8.168 8.168 7.941 0.227 RESID 31 (I): N 118.777 118.777 122.654 -3.877 RESID 31 (I): HA 3.799 3.799 3.577 0.222 RESID 31 (I): CA 61.929 61.929 63.701 -1.772 RESID 31 (I): CB 35.977 35.977 37.777 -1.800 RESID 31 (I): H 7.159 7.159 7.520 -0.361 RESID 32 (N): N 118.007 118.007 118.324 -0.317 RESID 32 (N): HA 4.371 4.371 4.334 0.037 RESID 32 (N): CA 58.052 58.052 56.660 1.391 RESID 32 (N): CB 40.081 40.081 38.566 1.515 RESID 32 (N): H 8.692 8.692 7.785 0.907 RESID 33 (G): N 124.878 124.878 108.948 15.930 RESID 33 (G): H 8.688 8.688 8.179 0.509 RESID 34 (I): N 122.256 122.256 121.761 0.495 RESID 34 (I): HA 4.312 4.312 3.569 0.743 RESID 34 (I): CA 65.454 65.454 64.190 1.264 RESID 34 (I): CB 39.186 39.186 37.521 1.665 RESID 34 (I): H 8.244 8.244 8.680 -0.436 RESID 35 (E): N 120.621 120.621 119.252 1.369 RESID 35 (E): HA 4.314 4.314 4.232 0.082 RESID 35 (E): CA 60.592 60.592 58.645 1.947 RESID 35 (E): CB 29.752 29.752 29.389 0.363 RESID 35 (E): H 8.646 8.646 8.535 0.111 RESID 36 (K): N 115.927 115.927 119.115 -3.188 RESID 36 (K): HA 4.603 4.603 4.233 0.370 RESID 36 (K): CA 56.284 56.284 56.067 0.217 RESID 36 (K): CB 32.839 32.839 31.202 1.637 RESID 36 (K): H 8.125 8.125 7.508 0.617 RESID 37 (N): N 114.474 114.474 115.983 -1.509 RESID 37 (N): HA 4.734 4.734 4.559 0.175 RESID 37 (N): CA 55.434 55.434 54.566 0.868 RESID 37 (N): CB 37.804 37.804 37.786 0.018 RESID 37 (N): H 8.238 8.238 8.216 0.021 RESID 38 (K): N 115.022 115.022 118.938 -3.916 RESID 38 (K): HA 4.464 4.464 4.435 0.029 RESID 38 (K): CA 56.614 56.614 58.529 -1.915 RESID 38 (K): CB 34.086 34.086 34.586 -0.500 RESID 38 (K): H 8.761 8.761 8.384 0.377 RESID 39 (Y): N 117.018 117.018 112.980 4.038 RESID 39 (Y): HA 4.710 4.710 4.630 0.080 RESID 39 (Y): CA 56.377 56.377 55.738 0.639 RESID 39 (Y): H 7.098 7.098 7.640 -0.542 RESID 40 (N): N 123.636 123.636 119.890 3.746 RESID 40 (N): CB 39.376 39.376 39.794 -0.418 RESID 40 (N): H 8.904 8.904 8.554 0.350 RESID 41 (P): HA 3.890 3.890 4.556 -0.666 RESID 41 (P): CA 63.470 63.470 63.234 0.236 RESID 41 (P): CB 32.461 32.461 32.138 0.323 RESID 42 (S): N 125.765 125.765 117.548 8.217 RESID 42 (S): HA 4.571 4.571 4.365 0.206 RESID 42 (S): CA 58.198 58.198 58.850 -0.652 RESID 42 (S): H 8.107 8.107 8.445 -0.338 RESID 43 (L): N 120.617 120.617 126.092 -5.475 RESID 43 (L): HA 4.014 4.014 3.912 0.102 RESID 43 (L): CA 59.245 59.245 58.920 0.325 RESID 43 (L): H 9.322 9.322 8.803 0.519 RESID 44 (Q): N 115.972 115.972 117.611 -1.639 RESID 44 (Q): HA 3.735 3.735 4.056 -0.321 RESID 44 (Q): CA 60.872 60.872 58.723 2.149 RESID 44 (Q): CB 29.150 29.150 28.311 0.840 RESID 44 (Q): H 8.952 8.952 8.542 0.410 RESID 45 (L): N 119.443 119.443 115.202 4.241 RESID 45 (L): HA 3.660 3.660 4.546 -0.886 RESID 45 (L): CA 54.862 54.862 56.596 -1.734 RESID 45 (L): H 8.129 8.129 7.271 0.858 RESID 46 (A): N 120.485 120.485 123.095 -2.610 RESID 46 (A): HA 4.060 4.060 4.035 0.025 RESID 46 (A): CA 56.485 56.485 55.007 1.478 RESID 46 (A): CB 20.741 20.741 18.013 2.728 RESID 46 (A): H 8.531 8.531 9.016 -0.485 RESID 47 (L): N 116.554 116.554 118.714 -2.160 RESID 47 (L): HA 4.212 4.212 3.873 0.339 RESID 47 (L): CA 58.401 58.401 57.954 0.447 RESID 47 (L): H 8.761 8.761 7.837 0.924 RESID 48 (K): N 121.029 121.029 119.889 1.140 RESID 48 (K): HA 3.681 3.681 4.033 -0.352 RESID 48 (K): CA 60.727 60.727 59.660 1.067 RESID 48 (K): H 8.068 8.068 7.639 0.429 RESID 49 (I): N 120.454 120.454 120.024 0.430 RESID 49 (I): HA 3.674 3.674 4.013 -0.339 RESID 49 (I): CA 68.102 68.102 64.343 3.759 RESID 49 (I): H 8.822 8.822 7.475 1.347 RESID 50 (A): N 120.394 120.394 123.218 -2.824 RESID 50 (A): HA 4.113 4.113 3.988 0.125 RESID 50 (A): CA 56.296 56.296 55.410 0.886 RESID 50 (A): CB 18.932 18.932 17.974 0.958 RESID 50 (A): H 8.217 8.217 8.866 -0.649 RESID 51 (Y): N 117.083 117.083 119.670 -2.587 RESID 51 (Y): HA 4.371 4.371 3.976 0.395 RESID 51 (Y): CA 62.296 62.296 62.109 0.187 RESID 51 (Y): H 8.187 8.187 8.349 -0.162 RESID 52 (Y): N 118.569 118.569 116.820 1.749 RESID 52 (Y): HA 4.309 4.309 4.195 0.114 RESID 52 (Y): CA 63.752 63.752 60.930 2.822 RESID 52 (Y): H 9.091 9.091 7.492 1.599 RESID 53 (L): N 115.465 115.465 118.333 -2.868 RESID 53 (L): HA 4.582 4.582 4.254 0.328 RESID 53 (L): CA 55.136 55.136 55.490 -0.354 RESID 53 (L): H 8.443 8.443 8.421 0.022 RESID 54 (N): N 122.105 122.105 114.403 7.702 RESID 54 (N): HA 4.450 4.450 4.350 0.100 RESID 54 (N): CA 54.655 54.655 54.862 -0.207 RESID 54 (N): CB 38.485 38.485 37.286 1.199 RESID 54 (N): H 8.099 8.099 7.653 0.446 RESID 55 (T): N 114.942 114.942 114.882 0.060 RESID 55 (T): HA 5.014 5.014 4.601 0.413 RESID 55 (T): CA 60.889 60.889 60.475 0.414 RESID 55 (T): CB 75.500 75.500 70.968 4.532 RESID 55 (T): H 8.277 8.277 7.650 0.627 RESID 56 (P): HA 4.579 4.579 4.569 0.010 RESID 56 (P): CA 63.276 63.276 62.294 0.982 RESID 56 (P): CB 32.235 32.235 32.708 -0.473 RESID 57 (L): HA 4.171 4.171 4.035 0.136 RESID 57 (L): CA 60.622 60.622 58.438 2.184 RESID 58 (E): N 123.079 123.079 117.071 6.008 RESID 58 (E): HA 4.762 4.762 4.065 0.697 RESID 58 (E): CA 59.809 59.809 59.409 0.400 RESID 58 (E): H 9.387 9.387 8.865 0.522 RESID 59 (D): N 117.677 117.677 120.919 -3.242 RESID 59 (D): HA 4.590 4.590 4.362 0.228 RESID 59 (D): CA 56.625 56.625 56.684 -0.059 RESID 59 (D): CB 40.891 40.891 40.869 0.022 RESID 59 (D): H 8.035 8.035 7.987 0.048 RESID 60 (I): N 119.506 119.506 115.435 4.071 RESID 60 (I): H 8.238 8.238 7.279 0.959 RESID 61 (F): N 115.913 115.913 120.196 -4.283 RESID 61 (F): H 8.548 8.548 8.475 0.073 RESID 62 (Q): N 116.558 116.558 115.353 1.205 RESID 62 (Q): H 8.808 8.808 8.295 0.513 RESID 63 (W): N 125.624 125.624 118.778 6.846 RESID 63 (W): H 9.515 9.515 6.903 2.612 RESID 64 (Q): N 127.215 127.215 120.545 6.670 RESID 64 (Q): CB 31.573 31.573 28.037 3.536 RESID 64 (Q): H 8.023 8.023 6.103 1.920 RESID 65 (P): HA 4.710 4.710 4.477 0.233 RESID 65 (P): CA 62.800 62.800 64.469 -1.669 N HA C CA CB H RESID 3 (I): ----- 0.289 ----- 1.589 0.370 ----- RESID 4 (N): 7.151 ----- ----- ----- 0.188 0.859 RESID 6 (L): -1.846 -0.344 ----- 2.950 ----- -0.394 RESID 7 (K): -0.073 -0.080 ----- 1.984 0.783 -0.112 RESID 8 (L): -3.763 0.037 ----- 0.324 1.723 -0.317 RESID 9 (I): -0.170 0.229 ----- 0.164 1.388 0.483 RESID 10 (R): -0.781 -0.025 ----- 2.052 -0.728 1.267 RESID 11 (E): -1.516 0.094 ----- 1.366 1.006 0.746 RESID 12 (K): 2.993 0.084 ----- 1.813 0.781 0.456 RESID 13 (K): 0.895 -0.010 ----- 0.109 -0.966 0.255 RESID 14 (K): -0.989 0.097 ----- 1.391 -0.412 0.658 RESID 15 (I): -2.150 0.430 ----- 0.738 1.331 -0.091 RESID 16 (S): 3.031 0.073 ----- -0.068 ----- 0.713 RESID 17 (Q): -1.212 -0.185 ----- 3.306 1.244 0.601 RESID 18 (S): -2.242 ----- ----- ----- ----- 0.856 RESID 19 (E): 3.484 0.124 ----- -0.166 0.841 0.543 RESID 20 (L): 4.425 -0.368 ----- 1.347 ----- 1.057 RESID 21 (A): -0.700 -0.358 ----- 0.233 -0.575 0.181 RESID 22 (A): -4.363 0.192 ----- 0.940 0.144 0.319 RESID 23 (L): -0.077 0.073 ----- 1.042 ----- -0.331 RESID 24 (L): 0.238 0.005 ----- 0.237 ----- -0.245 RESID 25 (E): 0.525 0.152 ----- 0.708 0.172 0.245 RESID 26 (V): -3.169 0.343 ----- -1.353 ----- 0.361 RESID 27 (S): -2.760 ----- ----- ----- -0.448 0.328 RESID 28 (R): -12.544 -0.159 ----- 0.767 -0.411 -0.596 RESID 29 (Q): 0.179 0.077 ----- 1.014 0.776 0.033 RESID 30 (T): 6.414 0.450 ----- 3.839 -0.800 0.227 RESID 31 (I): -3.877 0.222 ----- -1.772 -1.800 -0.361 RESID 32 (N): -0.317 0.037 ----- 1.391 1.515 0.907 RESID 33 (G): 15.930 ----- ----- ----- ----- 0.509 RESID 34 (I): 0.495 0.743 ----- 1.264 1.665 -0.436 RESID 35 (E): 1.369 0.082 ----- 1.947 0.363 0.111 RESID 36 (K): -3.188 0.370 ----- 0.217 1.637 0.617 RESID 37 (N): -1.509 0.175 ----- 0.868 0.018 0.021 RESID 38 (K): -3.916 0.029 ----- -1.915 -0.500 0.377 RESID 39 (Y): 4.038 0.080 ----- 0.639 ----- -0.542 RESID 40 (N): 3.746 ----- ----- ----- -0.418 0.350 RESID 41 (P): ----- -0.666 ----- 0.236 0.323 ----- RESID 42 (S): 8.217 0.206 ----- -0.652 ----- -0.338 RESID 43 (L): -5.475 0.102 ----- 0.325 ----- 0.519 RESID 44 (Q): -1.639 -0.321 ----- 2.149 0.840 0.410 RESID 45 (L): 4.241 -0.886 ----- -1.734 ----- 0.858 RESID 46 (A): -2.610 0.025 ----- 1.478 2.728 -0.485 RESID 47 (L): -2.160 0.339 ----- 0.447 ----- 0.924 RESID 48 (K): 1.140 -0.352 ----- 1.067 ----- 0.429 RESID 49 (I): 0.430 -0.339 ----- 3.759 ----- 1.347 RESID 50 (A): -2.824 0.125 ----- 0.886 0.958 -0.649 RESID 51 (Y): -2.587 0.395 ----- 0.187 ----- -0.162 RESID 52 (Y): 1.749 0.114 ----- 2.822 ----- 1.599 RESID 53 (L): -2.868 0.328 ----- -0.354 ----- 0.022 RESID 54 (N): 7.702 0.100 ----- -0.207 1.199 0.446 RESID 55 (T): 0.060 0.413 ----- 0.414 4.532 0.627 RESID 56 (P): ----- 0.010 ----- 0.982 -0.473 ----- RESID 57 (L): ----- 0.136 ----- 2.184 ----- ----- RESID 58 (E): 6.008 0.697 ----- 0.400 ----- 0.522 RESID 59 (D): -3.242 0.228 ----- -0.059 0.022 0.048 RESID 60 (I): 4.071 ----- ----- ----- ----- 0.959 RESID 61 (F): -4.283 ----- ----- ----- ----- 0.073 RESID 62 (Q): 1.205 ----- ----- ----- ----- 0.513 RESID 63 (W): 6.846 ----- ----- ----- ----- 2.612 RESID 64 (Q): 6.670 ----- ----- ----- 3.536 1.920 RESID 65 (P): ----- 0.233 ----- -1.669 ----- ----- DATA CS_STAT_INFO N RMS: 4.347 ppm Count: 58 Average Difference: -0.462 +/- 4.360 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 52 Average Difference: -0.074 +/- 0.298 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: 1.517 ppm Count: 52 Average Difference: -0.800 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 38 Average Difference: -0.638 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 58 Average Difference: -0.394 +/- 0.627 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 120.064 2.959 RESID 2 (I): CB 39.932 39.932 40.477 -0.545 RESID 2 (I): H 9.199 9.199 8.168 1.031 RESID 3 (I): HA 4.499 4.499 4.532 -0.033 RESID 3 (I): CA 60.783 60.783 59.165 1.618 RESID 3 (I): CB 39.555 39.555 40.442 -0.887 RESID 4 (N): N 124.021 124.021 117.168 6.853 RESID 4 (N): CB 40.713 40.713 37.799 2.914 RESID 4 (N): H 9.123 9.123 8.940 0.183 RESID 6 (L): N 120.649 120.649 126.210 -5.561 RESID 6 (L): HA 3.784 3.784 4.174 -0.390 RESID 6 (L): CA 60.599 60.599 57.792 2.807 RESID 6 (L): H 8.602 8.602 8.884 -0.282 RESID 7 (K): N 118.177 118.177 118.337 -0.160 RESID 7 (K): HA 3.932 3.932 3.956 -0.024 RESID 7 (K): CA 61.306 61.306 58.997 2.309 RESID 7 (K): CB 32.434 32.434 31.301 1.133 RESID 7 (K): H 8.972 8.972 7.850 1.122 RESID 8 (L): N 116.322 116.322 119.626 -3.304 RESID 8 (L): HA 4.190 4.190 4.275 -0.085 RESID 8 (L): CA 58.290 58.290 57.498 0.792 RESID 8 (L): CB 42.759 42.759 40.742 2.017 RESID 8 (L): H 7.743 7.743 7.449 0.294 RESID 9 (I): N 119.138 119.138 119.767 -0.629 RESID 9 (I): HA 3.914 3.914 3.707 0.207 RESID 9 (I): CA 63.858 63.858 63.956 -0.098 RESID 9 (I): CB 37.684 37.684 36.480 1.204 RESID 9 (I): H 8.239 8.239 7.630 0.609 RESID 10 (R): N 120.186 120.186 119.444 0.742 RESID 10 (R): HA 3.890 3.890 3.930 -0.040 RESID 10 (R): CA 61.668 61.668 60.057 1.611 RESID 10 (R): CB 29.394 29.394 30.270 -0.876 RESID 10 (R): H 9.291 9.291 8.178 1.113 RESID 11 (E): N 115.814 115.814 117.907 -2.093 RESID 11 (E): HA 4.201 4.201 4.013 0.188 RESID 11 (E): CA 60.286 60.286 58.934 1.352 RESID 11 (E): CB 29.814 29.814 29.025 0.789 RESID 11 (E): H 8.732 8.732 7.859 0.873 RESID 12 (K): N 122.969 122.969 119.469 3.500 RESID 12 (K): HA 4.223 4.223 4.146 0.077 RESID 12 (K): CA 60.217 60.217 58.304 1.913 RESID 12 (K): CB 32.898 32.898 32.373 0.525 RESID 12 (K): H 8.275 8.275 7.555 0.720 RESID 13 (K): N 116.324 116.324 116.314 0.010 RESID 13 (K): HA 4.312 4.312 4.316 -0.004 RESID 13 (K): CA 55.931 55.931 56.224 -0.293 RESID 13 (K): CB 31.753 31.753 33.016 -1.263 RESID 13 (K): H 7.800 7.800 7.563 0.237 RESID 14 (K): N 115.342 115.342 114.822 0.520 RESID 14 (K): HA 4.045 4.045 3.962 0.084 RESID 14 (K): CA 58.054 58.054 56.545 1.509 RESID 14 (K): CB 29.048 29.048 29.448 -0.400 RESID 14 (K): H 8.090 8.090 7.934 0.156 RESID 15 (I): N 118.356 118.356 121.083 -2.727 RESID 15 (I): HA 4.634 4.634 4.127 0.507 RESID 15 (I): CA 60.680 60.680 60.252 0.429 RESID 15 (I): CB 41.559 41.559 38.185 3.374 RESID 15 (I): H 7.593 7.593 7.556 0.037 RESID 16 (S): N 125.139 125.139 123.615 1.524 RESID 16 (S): HA 4.571 4.571 4.591 -0.020 RESID 16 (S): CA 57.781 57.781 57.817 -0.036 RESID 16 (S): H 9.500 9.500 8.574 0.926 RESID 17 (Q): N 120.188 120.188 126.575 -6.387 RESID 17 (Q): HA 3.879 3.879 3.961 -0.082 RESID 17 (Q): CA 62.662 62.662 59.258 3.404 RESID 17 (Q): CB 29.744 29.744 27.659 2.085 RESID 17 (Q): H 9.575 9.575 9.052 0.523 RESID 18 (S): N 113.031 113.031 114.999 -1.968 RESID 18 (S): H 9.031 9.031 8.413 0.618 RESID 19 (E): N 124.044 124.044 122.219 1.825 RESID 19 (E): HA 4.182 4.182 4.126 0.056 RESID 19 (E): CA 59.409 59.409 58.856 0.553 RESID 19 (E): CB 30.439 30.439 29.666 0.773 RESID 19 (E): H 8.381 8.381 7.979 0.402 RESID 20 (L): N 120.001 120.001 118.858 1.143 RESID 20 (L): HA 4.099 4.099 4.256 -0.157 RESID 20 (L): CA 58.450 58.450 55.239 3.211 RESID 20 (L): H 8.340 8.340 7.580 0.760 RESID 21 (A): N 119.822 119.822 123.748 -3.926 RESID 21 (A): HA 3.596 3.596 3.837 -0.240 RESID 21 (A): CA 54.808 54.808 55.250 -0.442 RESID 21 (A): CB 17.756 17.756 17.938 -0.182 RESID 21 (A): H 8.632 8.632 9.012 -0.380 RESID 22 (A): N 117.186 117.186 119.510 -2.324 RESID 22 (A): HA 4.282 4.282 4.060 0.222 RESID 22 (A): CA 55.532 55.532 54.141 1.391 RESID 22 (A): CB 18.553 18.553 18.467 0.086 RESID 22 (A): H 7.847 7.847 8.064 -0.217 RESID 23 (L): N 118.505 118.505 119.252 -0.747 RESID 23 (L): HA 4.051 4.051 4.017 0.034 RESID 23 (L): CA 58.127 58.127 56.797 1.330 RESID 23 (L): H 7.546 7.546 8.078 -0.532 RESID 24 (L): N 114.492 114.492 110.912 3.580 RESID 24 (L): HA 4.286 4.286 4.229 0.057 RESID 24 (L): CA 55.694 55.694 55.140 0.554 RESID 24 (L): H 7.450 7.450 7.247 0.203 RESID 25 (E): N 114.844 114.844 114.536 0.308 RESID 25 (E): HA 4.046 4.046 3.948 0.098 RESID 25 (E): CA 58.233 58.233 57.019 1.214 RESID 25 (E): CB 27.893 27.893 27.612 0.281 RESID 25 (E): H 8.045 8.045 7.685 0.360 RESID 26 (V): N 109.674 109.674 112.455 -2.781 RESID 26 (V): HA 4.770 4.770 4.444 0.326 RESID 26 (V): CA 58.343 58.343 59.526 -1.183 RESID 26 (V): H 8.012 8.012 7.381 0.631 RESID 27 (S): N 114.352 114.352 117.471 -3.119 RESID 27 (S): CB 63.110 63.110 63.676 -0.566 RESID 27 (S): H 8.672 8.672 8.337 0.335 RESID 28 (R): N 115.247 115.247 127.940 -12.693 RESID 28 (R): HA 3.759 3.759 3.966 -0.207 RESID 28 (R): CA 60.758 60.758 60.267 0.491 RESID 28 (R): CB 29.950 29.950 30.364 -0.414 RESID 28 (R): H 8.263 8.263 8.961 -0.698 RESID 29 (Q): N 117.283 117.283 117.876 -0.593 RESID 29 (Q): HA 4.199 4.199 4.069 0.130 RESID 29 (Q): CA 60.013 60.013 59.166 0.847 RESID 29 (Q): CB 28.468 28.468 27.513 0.955 RESID 29 (Q): H 8.866 8.866 8.865 0.001 RESID 30 (T): N 119.955 119.955 117.496 2.459 RESID 30 (T): HA 4.454 4.454 4.027 0.427 RESID 30 (T): CA 68.781 68.781 66.125 2.656 RESID 30 (T): CB 67.567 67.567 68.453 -0.886 RESID 30 (T): H 8.168 8.168 7.997 0.171 RESID 31 (I): N 118.777 118.777 122.417 -3.640 RESID 31 (I): HA 3.799 3.799 3.688 0.111 RESID 31 (I): CA 61.929 61.929 64.543 -2.614 RESID 31 (I): CB 35.977 35.977 37.093 -1.115 RESID 31 (I): H 7.159 7.159 7.862 -0.703 RESID 32 (N): N 118.007 118.007 118.817 -0.810 RESID 32 (N): HA 4.371 4.371 4.436 -0.065 RESID 32 (N): CA 58.052 58.052 56.269 1.783 RESID 32 (N): CB 40.081 40.081 38.325 1.756 RESID 32 (N): H 8.692 8.692 9.063 -0.371 RESID 33 (G): N 124.878 124.878 108.401 16.477 RESID 33 (G): H 8.688 8.688 8.213 0.475 RESID 34 (I): N 122.256 122.256 122.235 0.021 RESID 34 (I): HA 4.312 4.312 3.821 0.491 RESID 34 (I): CA 65.454 65.454 63.806 1.648 RESID 34 (I): CB 39.186 39.186 38.233 0.952 RESID 34 (I): H 8.244 8.244 8.584 -0.340 RESID 35 (E): N 120.621 120.621 119.929 0.692 RESID 35 (E): HA 4.314 4.314 4.450 -0.136 RESID 35 (E): CA 60.592 60.592 58.941 1.651 RESID 35 (E): CB 29.752 29.752 29.449 0.303 RESID 35 (E): H 8.646 8.646 8.804 -0.158 RESID 36 (K): N 115.927 115.927 118.941 -3.014 RESID 36 (K): HA 4.603 4.603 4.192 0.411 RESID 36 (K): CA 56.284 56.284 56.598 -0.314 RESID 36 (K): CB 32.839 32.839 31.092 1.747 RESID 36 (K): H 8.125 8.125 7.719 0.406 RESID 37 (N): N 114.474 114.474 116.306 -1.832 RESID 37 (N): HA 4.734 4.734 4.536 0.198 RESID 37 (N): CA 55.434 55.434 54.681 0.753 RESID 37 (N): CB 37.804 37.804 37.459 0.345 RESID 37 (N): H 8.238 8.238 8.592 -0.354 RESID 38 (K): N 115.022 115.022 117.462 -2.440 RESID 38 (K): HA 4.464 4.464 4.137 0.327 RESID 38 (K): CA 56.614 56.614 58.306 -1.692 RESID 38 (K): CB 34.086 34.086 34.119 -0.033 RESID 38 (K): H 8.761 8.761 8.384 0.377 RESID 39 (Y): N 117.018 117.018 116.114 0.904 RESID 39 (Y): HA 4.710 4.710 4.738 -0.028 RESID 39 (Y): CA 56.377 56.377 56.314 0.063 RESID 39 (Y): H 7.098 7.098 8.035 -0.937 RESID 40 (N): N 123.636 123.636 117.214 6.422 RESID 40 (N): CB 39.376 39.376 39.381 -0.005 RESID 40 (N): H 8.904 8.904 8.569 0.335 RESID 41 (P): HA 3.890 3.890 4.441 -0.551 RESID 41 (P): CA 63.470 63.470 63.170 0.300 RESID 41 (P): CB 32.461 32.461 32.100 0.361 RESID 42 (S): N 125.765 125.765 117.994 7.771 RESID 42 (S): HA 4.571 4.571 4.314 0.257 RESID 42 (S): CA 58.198 58.198 58.338 -0.140 RESID 42 (S): H 8.107 8.107 8.207 -0.100 RESID 43 (L): N 120.617 120.617 124.770 -4.153 RESID 43 (L): HA 4.014 4.014 3.998 0.016 RESID 43 (L): CA 59.245 59.245 58.494 0.751 RESID 43 (L): H 9.322 9.322 8.871 0.451 RESID 44 (Q): N 115.972 115.972 118.099 -2.127 RESID 44 (Q): HA 3.735 3.735 4.086 -0.351 RESID 44 (Q): CA 60.872 60.872 59.297 1.575 RESID 44 (Q): CB 29.150 29.150 27.890 1.260 RESID 44 (Q): H 8.952 8.952 8.590 0.362 RESID 45 (L): N 119.443 119.443 116.488 2.955 RESID 45 (L): HA 3.660 3.660 4.236 -0.576 RESID 45 (L): CA 54.862 54.862 56.972 -2.110 RESID 45 (L): H 8.129 8.129 7.363 0.766 RESID 46 (A): N 120.485 120.485 123.123 -2.638 RESID 46 (A): HA 4.060 4.060 4.052 0.008 RESID 46 (A): CA 56.485 56.485 55.111 1.374 RESID 46 (A): CB 20.741 20.741 17.907 2.834 RESID 46 (A): H 8.531 8.531 8.832 -0.301 RESID 47 (L): N 116.554 116.554 118.200 -1.646 RESID 47 (L): HA 4.212 4.212 3.959 0.253 RESID 47 (L): CA 58.401 58.401 58.073 0.328 RESID 47 (L): H 8.761 8.761 8.076 0.685 RESID 48 (K): N 121.029 121.029 118.992 2.037 RESID 48 (K): HA 3.681 3.681 4.105 -0.424 RESID 48 (K): CA 60.727 60.727 59.435 1.292 RESID 48 (K): H 8.068 8.068 7.794 0.274 RESID 49 (I): N 120.454 120.454 120.279 0.175 RESID 49 (I): HA 3.674 3.674 3.902 -0.228 RESID 49 (I): CA 68.102 68.102 64.064 4.038 RESID 49 (I): H 8.822 8.822 8.126 0.696 RESID 50 (A): N 120.394 120.394 123.072 -2.678 RESID 50 (A): HA 4.113 4.113 4.012 0.101 RESID 50 (A): CA 56.296 56.296 55.532 0.764 RESID 50 (A): CB 18.932 18.932 18.052 0.880 RESID 50 (A): H 8.217 8.217 9.040 -0.823 RESID 51 (Y): N 117.083 117.083 117.766 -0.683 RESID 51 (Y): HA 4.371 4.371 4.083 0.288 RESID 51 (Y): CA 62.296 62.296 62.147 0.149 RESID 51 (Y): H 8.187 8.187 7.879 0.308 RESID 52 (Y): N 118.569 118.569 117.803 0.766 RESID 52 (Y): HA 4.309 4.309 4.348 -0.039 RESID 52 (Y): CA 63.752 63.752 61.615 2.137 RESID 52 (Y): H 9.091 9.091 7.659 1.432 RESID 53 (L): N 115.465 115.465 117.299 -1.834 RESID 53 (L): HA 4.582 4.582 4.300 0.282 RESID 53 (L): CA 55.136 55.136 55.332 -0.196 RESID 53 (L): H 8.443 8.443 8.089 0.354 RESID 54 (N): N 122.105 122.105 114.648 7.457 RESID 54 (N): HA 4.450 4.450 4.400 0.050 RESID 54 (N): CA 54.655 54.655 54.746 -0.091 RESID 54 (N): CB 38.485 38.485 37.575 0.910 RESID 54 (N): H 8.099 8.099 7.740 0.359 RESID 55 (T): N 114.942 114.942 114.753 0.189 RESID 55 (T): HA 5.014 5.014 4.588 0.426 RESID 55 (T): CA 60.889 60.889 60.256 0.633 RESID 55 (T): CB 75.500 75.500 71.577 3.923 RESID 55 (T): H 8.277 8.277 7.827 0.450 RESID 56 (P): HA 4.579 4.579 4.421 0.158 RESID 56 (P): CA 63.276 63.276 62.169 1.107 RESID 56 (P): CB 32.235 32.235 32.393 -0.158 RESID 57 (L): HA 4.171 4.171 4.053 0.118 RESID 57 (L): CA 60.622 60.622 58.907 1.715 RESID 58 (E): N 123.079 123.079 117.932 5.147 RESID 58 (E): HA 4.762 4.762 4.186 0.577 RESID 58 (E): CA 59.809 59.809 60.120 -0.311 RESID 58 (E): H 9.387 9.387 8.844 0.543 RESID 59 (D): N 117.677 117.677 119.080 -1.403 RESID 59 (D): HA 4.590 4.590 4.489 0.101 RESID 59 (D): CA 56.625 56.625 57.139 -0.514 RESID 59 (D): CB 40.891 40.891 40.984 -0.093 RESID 59 (D): H 8.035 8.035 7.939 0.096 RESID 60 (I): N 119.506 119.506 115.183 4.323 RESID 60 (I): H 8.238 8.238 7.129 1.109 RESID 61 (F): N 115.913 115.913 121.095 -5.182 RESID 61 (F): H 8.548 8.548 8.673 -0.125 RESID 62 (Q): N 116.558 116.558 119.556 -2.998 RESID 62 (Q): H 8.808 8.808 8.204 0.604 RESID 63 (W): N 125.624 125.624 123.129 2.495 RESID 63 (W): H 9.515 9.515 7.915 1.600 RESID 64 (Q): N 127.215 127.215 120.378 6.837 RESID 64 (Q): CB 31.573 31.573 28.043 3.530 RESID 64 (Q): H 8.023 8.023 8.450 -0.427 RESID 65 (P): HA 4.710 4.710 4.367 0.343 RESID 65 (P): CA 62.800 62.800 64.086 -1.286 N HA C CA CB H RESID 3 (I): ----- -0.033 ----- 1.618 -0.887 ----- RESID 4 (N): 6.853 ----- ----- ----- 2.914 0.183 RESID 6 (L): -5.561 -0.390 ----- 2.807 ----- -0.282 RESID 7 (K): -0.160 -0.024 ----- 2.309 1.133 1.122 RESID 8 (L): -3.304 -0.085 ----- 0.792 2.017 0.294 RESID 9 (I): -0.629 0.207 ----- -0.098 1.204 0.609 RESID 10 (R): 0.742 -0.040 ----- 1.611 -0.876 1.113 RESID 11 (E): -2.093 0.188 ----- 1.352 0.789 0.873 RESID 12 (K): 3.500 0.077 ----- 1.913 0.525 0.720 RESID 13 (K): 0.010 -0.004 ----- -0.293 -1.263 0.237 RESID 14 (K): 0.520 0.084 ----- 1.509 -0.400 0.156 RESID 15 (I): -2.727 0.507 ----- 0.429 3.374 0.037 RESID 16 (S): 1.524 -0.020 ----- -0.036 ----- 0.926 RESID 17 (Q): -6.387 -0.082 ----- 3.404 2.085 0.523 RESID 18 (S): -1.968 ----- ----- ----- ----- 0.618 RESID 19 (E): 1.825 0.056 ----- 0.553 0.773 0.402 RESID 20 (L): 1.143 -0.157 ----- 3.211 ----- 0.760 RESID 21 (A): -3.926 -0.240 ----- -0.442 -0.182 -0.380 RESID 22 (A): -2.324 0.222 ----- 1.391 0.086 -0.217 RESID 23 (L): -0.747 0.034 ----- 1.330 ----- -0.532 RESID 24 (L): 3.580 0.057 ----- 0.554 ----- 0.203 RESID 25 (E): 0.308 0.098 ----- 1.214 0.281 0.360 RESID 26 (V): -2.781 0.326 ----- -1.183 ----- 0.631 RESID 27 (S): -3.119 ----- ----- ----- -0.566 0.335 RESID 28 (R): -12.693 -0.207 ----- 0.491 -0.414 -0.698 RESID 29 (Q): -0.593 0.130 ----- 0.847 0.955 0.001 RESID 30 (T): 2.459 0.427 ----- 2.656 -0.886 0.171 RESID 31 (I): -3.640 0.111 ----- -2.614 -1.115 -0.703 RESID 32 (N): -0.810 -0.065 ----- 1.783 1.756 -0.371 RESID 33 (G): 16.477 ----- ----- ----- ----- 0.475 RESID 34 (I): 0.021 0.491 ----- 1.648 0.952 -0.340 RESID 35 (E): 0.692 -0.136 ----- 1.651 0.303 -0.158 RESID 36 (K): -3.014 0.411 ----- -0.314 1.747 0.406 RESID 37 (N): -1.832 0.198 ----- 0.753 0.345 -0.354 RESID 38 (K): -2.440 0.327 ----- -1.692 -0.033 0.377 RESID 39 (Y): 0.904 -0.028 ----- 0.063 ----- -0.937 RESID 40 (N): 6.422 ----- ----- ----- -0.005 0.335 RESID 41 (P): ----- -0.551 ----- 0.300 0.361 ----- RESID 42 (S): 7.771 0.257 ----- -0.140 ----- -0.100 RESID 43 (L): -4.153 0.016 ----- 0.751 ----- 0.451 RESID 44 (Q): -2.127 -0.351 ----- 1.575 1.260 0.362 RESID 45 (L): 2.955 -0.576 ----- -2.110 ----- 0.766 RESID 46 (A): -2.638 0.008 ----- 1.374 2.834 -0.301 RESID 47 (L): -1.646 0.253 ----- 0.328 ----- 0.685 RESID 48 (K): 2.037 -0.424 ----- 1.292 ----- 0.274 RESID 49 (I): 0.175 -0.228 ----- 4.038 ----- 0.696 RESID 50 (A): -2.678 0.101 ----- 0.764 0.880 -0.823 RESID 51 (Y): -0.683 0.288 ----- 0.149 ----- 0.308 RESID 52 (Y): 0.766 -0.039 ----- 2.137 ----- 1.432 RESID 53 (L): -1.834 0.282 ----- -0.196 ----- 0.354 RESID 54 (N): 7.457 0.050 ----- -0.091 0.910 0.359 RESID 55 (T): 0.189 0.426 ----- 0.633 3.923 0.450 RESID 56 (P): ----- 0.158 ----- 1.107 -0.158 ----- RESID 57 (L): ----- 0.118 ----- 1.715 ----- ----- RESID 58 (E): 5.147 0.577 ----- -0.311 ----- 0.543 RESID 59 (D): -1.403 0.101 ----- -0.514 -0.093 0.096 RESID 60 (I): 4.323 ----- ----- ----- ----- 1.109 RESID 61 (F): -5.182 ----- ----- ----- ----- -0.125 RESID 62 (Q): -2.998 ----- ----- ----- ----- 0.604 RESID 63 (W): 2.495 ----- ----- ----- ----- 1.600 RESID 64 (Q): 6.837 ----- ----- ----- 3.530 -0.427 RESID 65 (P): ----- 0.343 ----- -1.286 ----- ----- DATA CS_STAT_INFO N RMS: 4.251 ppm Count: 58 Average Difference: -0.069 +/- 4.287 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 52 Average Difference: -0.063 +/- 0.258 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: 1.536 ppm Count: 52 Average Difference: -0.783 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 38 Average Difference: -0.724 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 58 Average Difference: -0.280 +/- 0.551 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 123.182 -0.159 RESID 2 (I): CB 39.932 39.932 36.632 3.300 RESID 2 (I): H 9.199 9.199 8.166 1.033 RESID 3 (I): HA 4.499 4.499 3.805 0.694 RESID 3 (I): CA 60.783 60.783 62.026 -1.243 RESID 3 (I): CB 39.555 39.555 37.501 2.054 RESID 4 (N): N 124.021 124.021 120.720 3.301 RESID 4 (N): CB 40.713 40.713 41.255 -0.542 RESID 4 (N): H 9.123 9.123 8.750 0.373 RESID 6 (L): N 120.649 120.649 122.870 -2.221 RESID 6 (L): HA 3.784 3.784 4.176 -0.392 RESID 6 (L): CA 60.599 60.599 57.906 2.693 RESID 6 (L): H 8.602 8.602 8.443 0.159 RESID 7 (K): N 118.177 118.177 118.665 -0.488 RESID 7 (K): HA 3.932 3.932 3.919 0.013 RESID 7 (K): CA 61.306 61.306 59.220 2.086 RESID 7 (K): CB 32.434 32.434 31.201 1.233 RESID 7 (K): H 8.972 8.972 7.821 1.151 RESID 8 (L): N 116.322 116.322 120.988 -4.666 RESID 8 (L): HA 4.190 4.190 4.355 -0.165 RESID 8 (L): CA 58.290 58.290 57.883 0.407 RESID 8 (L): CB 42.759 42.759 41.224 1.534 RESID 8 (L): H 7.743 7.743 7.683 0.060 RESID 9 (I): N 119.138 119.138 118.646 0.492 RESID 9 (I): HA 3.914 3.914 3.691 0.223 RESID 9 (I): CA 63.858 63.858 63.571 0.287 RESID 9 (I): CB 37.684 37.684 36.563 1.121 RESID 9 (I): H 8.239 8.239 8.572 -0.333 RESID 10 (R): N 120.186 120.186 120.551 -0.365 RESID 10 (R): HA 3.890 3.890 3.953 -0.063 RESID 10 (R): CA 61.668 61.668 59.430 2.238 RESID 10 (R): CB 29.394 29.394 30.270 -0.876 RESID 10 (R): H 9.291 9.291 8.374 0.917 RESID 11 (E): N 115.814 115.814 117.705 -1.891 RESID 11 (E): HA 4.201 4.201 4.020 0.181 RESID 11 (E): CA 60.286 60.286 58.954 1.332 RESID 11 (E): CB 29.814 29.814 29.160 0.654 RESID 11 (E): H 8.732 8.732 8.319 0.413 RESID 12 (K): N 122.969 122.969 118.550 4.419 RESID 12 (K): HA 4.223 4.223 4.133 0.090 RESID 12 (K): CA 60.217 60.217 58.332 1.885 RESID 12 (K): CB 32.898 32.898 32.238 0.660 RESID 12 (K): H 8.275 8.275 7.697 0.578 RESID 13 (K): N 116.324 116.324 115.946 0.378 RESID 13 (K): HA 4.312 4.312 4.273 0.039 RESID 13 (K): CA 55.931 55.931 56.298 -0.367 RESID 13 (K): CB 31.753 31.753 32.666 -0.913 RESID 13 (K): H 7.800 7.800 7.647 0.153 RESID 14 (K): N 115.342 115.342 114.613 0.729 RESID 14 (K): HA 4.045 4.045 3.956 0.089 RESID 14 (K): CA 58.054 58.054 56.645 1.409 RESID 14 (K): CB 29.048 29.048 29.419 -0.371 RESID 14 (K): H 8.090 8.090 7.600 0.490 RESID 15 (I): N 118.356 118.356 120.414 -2.058 RESID 15 (I): HA 4.634 4.634 4.167 0.467 RESID 15 (I): CA 60.680 60.680 60.372 0.308 RESID 15 (I): CB 41.559 41.559 38.572 2.987 RESID 15 (I): H 7.593 7.593 7.424 0.169 RESID 16 (S): N 125.139 125.139 123.505 1.634 RESID 16 (S): HA 4.571 4.571 4.650 -0.079 RESID 16 (S): CA 57.781 57.781 58.395 -0.614 RESID 16 (S): H 9.500 9.500 9.635 -0.135 RESID 17 (Q): N 120.188 120.188 120.788 -0.600 RESID 17 (Q): HA 3.879 3.879 4.063 -0.184 RESID 17 (Q): CA 62.662 62.662 59.211 3.451 RESID 17 (Q): CB 29.744 29.744 28.512 1.232 RESID 17 (Q): H 9.575 9.575 9.004 0.571 RESID 18 (S): N 113.031 113.031 116.182 -3.151 RESID 18 (S): H 9.031 9.031 7.961 1.070 RESID 19 (E): N 124.044 124.044 120.810 3.234 RESID 19 (E): HA 4.182 4.182 4.146 0.036 RESID 19 (E): CA 59.409 59.409 59.307 0.102 RESID 19 (E): CB 30.439 30.439 29.772 0.667 RESID 19 (E): H 8.381 8.381 7.665 0.716 RESID 20 (L): N 120.001 120.001 116.019 3.982 RESID 20 (L): HA 4.099 4.099 4.498 -0.399 RESID 20 (L): CA 58.450 58.450 57.078 1.372 RESID 20 (L): H 8.340 8.340 7.279 1.061 RESID 21 (A): N 119.822 119.822 121.341 -1.519 RESID 21 (A): HA 3.596 3.596 3.911 -0.315 RESID 21 (A): CA 54.808 54.808 54.747 0.061 RESID 21 (A): CB 17.756 17.756 18.353 -0.597 RESID 21 (A): H 8.632 8.632 8.412 0.220 RESID 22 (A): N 117.186 117.186 119.786 -2.600 RESID 22 (A): HA 4.282 4.282 4.061 0.221 RESID 22 (A): CA 55.532 55.532 54.208 1.324 RESID 22 (A): CB 18.553 18.553 18.420 0.133 RESID 22 (A): H 7.847 7.847 8.022 -0.175 RESID 23 (L): N 118.505 118.505 117.872 0.633 RESID 23 (L): HA 4.051 4.051 3.929 0.122 RESID 23 (L): CA 58.127 58.127 56.945 1.182 RESID 23 (L): H 7.546 7.546 7.490 0.056 RESID 24 (L): N 114.492 114.492 112.311 2.181 RESID 24 (L): HA 4.286 4.286 4.305 -0.019 RESID 24 (L): CA 55.694 55.694 54.726 0.968 RESID 24 (L): H 7.450 7.450 7.475 -0.025 RESID 25 (E): N 114.844 114.844 114.498 0.346 RESID 25 (E): HA 4.046 4.046 3.867 0.179 RESID 25 (E): CA 58.233 58.233 57.514 0.719 RESID 25 (E): CB 27.893 27.893 27.858 0.035 RESID 25 (E): H 8.045 8.045 7.992 0.053 RESID 26 (V): N 109.674 109.674 112.385 -2.711 RESID 26 (V): HA 4.770 4.770 4.428 0.342 RESID 26 (V): CA 58.343 58.343 59.662 -1.319 RESID 26 (V): H 8.012 8.012 7.395 0.617 RESID 27 (S): N 114.352 114.352 117.497 -3.145 RESID 27 (S): CB 63.110 63.110 63.595 -0.485 RESID 27 (S): H 8.672 8.672 8.363 0.309 RESID 28 (R): N 115.247 115.247 127.382 -12.135 RESID 28 (R): HA 3.759 3.759 3.954 -0.195 RESID 28 (R): CA 60.758 60.758 59.782 0.975 RESID 28 (R): CB 29.950 29.950 30.425 -0.475 RESID 28 (R): H 8.263 8.263 8.816 -0.553 RESID 29 (Q): N 117.283 117.283 116.892 0.391 RESID 29 (Q): HA 4.199 4.199 4.089 0.110 RESID 29 (Q): CA 60.013 60.013 59.153 0.860 RESID 29 (Q): CB 28.468 28.468 28.058 0.410 RESID 29 (Q): H 8.866 8.866 8.701 0.165 RESID 30 (T): N 119.955 119.955 113.346 6.609 RESID 30 (T): HA 4.454 4.454 4.093 0.361 RESID 30 (T): CA 68.781 68.781 65.118 3.663 RESID 30 (T): CB 67.567 67.567 68.084 -0.517 RESID 30 (T): H 8.168 8.168 8.096 0.072 RESID 31 (I): N 118.777 118.777 123.094 -4.317 RESID 31 (I): HA 3.799 3.799 3.647 0.152 RESID 31 (I): CA 61.929 61.929 62.998 -1.069 RESID 31 (I): CB 35.977 35.977 37.066 -1.089 RESID 31 (I): H 7.159 7.159 7.550 -0.391 RESID 32 (N): N 118.007 118.007 118.759 -0.752 RESID 32 (N): HA 4.371 4.371 4.331 0.040 RESID 32 (N): CA 58.052 58.052 56.605 1.447 RESID 32 (N): CB 40.081 40.081 38.092 1.989 RESID 32 (N): H 8.692 8.692 7.850 0.842 RESID 33 (G): N 124.878 124.878 108.699 16.179 RESID 33 (G): H 8.688 8.688 7.368 1.320 RESID 34 (I): N 122.256 122.256 121.549 0.707 RESID 34 (I): HA 4.312 4.312 3.757 0.555 RESID 34 (I): CA 65.454 65.454 63.419 2.035 RESID 34 (I): CB 39.186 39.186 37.773 1.413 RESID 34 (I): H 8.244 8.244 8.375 -0.131 RESID 35 (E): N 120.621 120.621 119.659 0.962 RESID 35 (E): HA 4.314 4.314 4.140 0.174 RESID 35 (E): CA 60.592 60.592 58.460 2.132 RESID 35 (E): CB 29.752 29.752 29.435 0.317 RESID 35 (E): H 8.646 8.646 8.685 -0.039 RESID 36 (K): N 115.927 115.927 118.546 -2.619 RESID 36 (K): HA 4.603 4.603 4.235 0.368 RESID 36 (K): CA 56.284 56.284 55.964 0.320 RESID 36 (K): CB 32.839 32.839 31.416 1.423 RESID 36 (K): H 8.125 8.125 7.539 0.586 RESID 37 (N): N 114.474 114.474 116.010 -1.536 RESID 37 (N): HA 4.734 4.734 4.568 0.166 RESID 37 (N): CA 55.434 55.434 54.533 0.901 RESID 37 (N): CB 37.804 37.804 37.813 -0.009 RESID 37 (N): H 8.238 8.238 8.205 0.033 RESID 38 (K): N 115.022 115.022 119.069 -4.047 RESID 38 (K): HA 4.464 4.464 4.438 0.026 RESID 38 (K): CA 56.614 56.614 58.950 -2.336 RESID 38 (K): CB 34.086 34.086 34.920 -0.834 RESID 38 (K): H 8.761 8.761 8.442 0.319 RESID 39 (Y): N 117.018 117.018 113.690 3.328 RESID 39 (Y): HA 4.710 4.710 4.673 0.037 RESID 39 (Y): CA 56.377 56.377 55.652 0.725 RESID 39 (Y): H 7.098 7.098 7.506 -0.408 RESID 40 (N): N 123.636 123.636 119.199 4.437 RESID 40 (N): CB 39.376 39.376 39.613 -0.237 RESID 40 (N): H 8.904 8.904 8.600 0.304 RESID 41 (P): HA 3.890 3.890 4.534 -0.644 RESID 41 (P): CA 63.470 63.470 63.188 0.283 RESID 41 (P): CB 32.461 32.461 32.481 -0.020 RESID 42 (S): N 125.765 125.765 118.210 7.555 RESID 42 (S): HA 4.571 4.571 4.404 0.167 RESID 42 (S): CA 58.198 58.198 57.657 0.541 RESID 42 (S): H 8.107 8.107 8.182 -0.075 RESID 43 (L): N 120.617 120.617 122.796 -2.179 RESID 43 (L): HA 4.014 4.014 4.010 0.004 RESID 43 (L): CA 59.245 59.245 58.501 0.744 RESID 43 (L): H 9.322 9.322 8.673 0.649 RESID 44 (Q): N 115.972 115.972 118.567 -2.595 RESID 44 (Q): HA 3.735 3.735 4.112 -0.377 RESID 44 (Q): CA 60.872 60.872 58.640 2.232 RESID 44 (Q): CB 29.150 29.150 27.561 1.589 RESID 44 (Q): H 8.952 8.952 8.702 0.250 RESID 45 (L): N 119.443 119.443 116.232 3.211 RESID 45 (L): HA 3.660 3.660 4.522 -0.862 RESID 45 (L): CA 54.862 54.862 56.159 -1.297 RESID 45 (L): H 8.129 8.129 7.654 0.475 RESID 46 (A): N 120.485 120.485 123.182 -2.697 RESID 46 (A): HA 4.060 4.060 4.018 0.042 RESID 46 (A): CA 56.485 56.485 54.980 1.505 RESID 46 (A): CB 20.741 20.741 17.913 2.828 RESID 46 (A): H 8.531 8.531 8.701 -0.170 RESID 47 (L): N 116.554 116.554 118.556 -2.002 RESID 47 (L): HA 4.212 4.212 3.903 0.309 RESID 47 (L): CA 58.401 58.401 58.909 -0.508 RESID 47 (L): H 8.761 8.761 7.899 0.862 RESID 48 (K): N 121.029 121.029 118.844 2.185 RESID 48 (K): HA 3.681 3.681 4.121 -0.440 RESID 48 (K): CA 60.727 60.727 59.795 0.932 RESID 48 (K): H 8.068 8.068 7.810 0.258 RESID 49 (I): N 120.454 120.454 120.237 0.217 RESID 49 (I): HA 3.674 3.674 3.924 -0.250 RESID 49 (I): CA 68.102 68.102 63.750 4.352 RESID 49 (I): H 8.822 8.822 7.479 1.343 RESID 50 (A): N 120.394 120.394 123.389 -2.995 RESID 50 (A): HA 4.113 4.113 3.893 0.220 RESID 50 (A): CA 56.296 56.296 55.457 0.839 RESID 50 (A): CB 18.932 18.932 17.791 1.141 RESID 50 (A): H 8.217 8.217 8.872 -0.655 RESID 51 (Y): N 117.083 117.083 117.084 -0.001 RESID 51 (Y): HA 4.371 4.371 4.165 0.206 RESID 51 (Y): CA 62.296 62.296 61.862 0.434 RESID 51 (Y): H 8.187 8.187 7.681 0.506 RESID 52 (Y): N 118.569 118.569 117.957 0.612 RESID 52 (Y): HA 4.309 4.309 4.338 -0.029 RESID 52 (Y): CA 63.752 63.752 61.432 2.320 RESID 52 (Y): H 9.091 9.091 7.859 1.232 RESID 53 (L): N 115.465 115.465 118.232 -2.767 RESID 53 (L): HA 4.582 4.582 4.189 0.393 RESID 53 (L): CA 55.136 55.136 56.222 -1.086 RESID 53 (L): H 8.443 8.443 8.408 0.035 RESID 54 (N): N 122.105 122.105 114.114 7.991 RESID 54 (N): HA 4.450 4.450 4.488 -0.038 RESID 54 (N): CA 54.655 54.655 54.735 -0.080 RESID 54 (N): CB 38.485 38.485 37.182 1.303 RESID 54 (N): H 8.099 8.099 7.834 0.265 RESID 55 (T): N 114.942 114.942 114.957 -0.015 RESID 55 (T): HA 5.014 5.014 4.715 0.299 RESID 55 (T): CA 60.889 60.889 59.859 1.030 RESID 55 (T): CB 75.500 75.500 71.666 3.834 RESID 55 (T): H 8.277 8.277 8.097 0.180 RESID 56 (P): HA 4.579 4.579 4.432 0.147 RESID 56 (P): CA 63.276 63.276 62.103 1.173 RESID 56 (P): CB 32.235 32.235 32.377 -0.142 RESID 57 (L): HA 4.171 4.171 3.902 0.269 RESID 57 (L): CA 60.622 60.622 58.057 2.565 RESID 58 (E): N 123.079 123.079 116.796 6.283 RESID 58 (E): HA 4.762 4.762 4.163 0.599 RESID 58 (E): CA 59.809 59.809 59.611 0.197 RESID 58 (E): H 9.387 9.387 8.555 0.832 RESID 59 (D): N 117.677 117.677 119.354 -1.677 RESID 59 (D): HA 4.590 4.590 4.495 0.095 RESID 59 (D): CA 56.625 56.625 56.744 -0.119 RESID 59 (D): CB 40.891 40.891 40.852 0.039 RESID 59 (D): H 8.035 8.035 8.125 -0.090 RESID 60 (I): N 119.506 119.506 114.468 5.038 RESID 60 (I): H 8.238 8.238 7.237 1.001 RESID 61 (F): N 115.913 115.913 120.361 -4.448 RESID 61 (F): H 8.548 8.548 8.594 -0.046 RESID 62 (Q): N 116.558 116.558 116.413 0.145 RESID 62 (Q): H 8.808 8.808 8.939 -0.131 RESID 63 (W): N 125.624 125.624 118.684 6.940 RESID 63 (W): H 9.515 9.515 7.795 1.720 RESID 64 (Q): N 127.215 127.215 119.191 8.024 RESID 64 (Q): CB 31.573 31.573 27.439 4.134 RESID 64 (Q): H 8.023 8.023 8.203 -0.180 RESID 65 (P): HA 4.710 4.710 4.779 -0.069 RESID 65 (P): CA 62.800 62.800 63.273 -0.473 N HA C CA CB H RESID 3 (I): ----- 0.694 ----- -1.243 2.054 ----- RESID 4 (N): 3.301 ----- ----- ----- -0.542 0.373 RESID 6 (L): -2.221 -0.392 ----- 2.693 ----- 0.159 RESID 7 (K): -0.488 0.013 ----- 2.086 1.233 1.151 RESID 8 (L): -4.666 -0.165 ----- 0.407 1.534 0.060 RESID 9 (I): 0.492 0.223 ----- 0.287 1.121 -0.333 RESID 10 (R): -0.365 -0.063 ----- 2.238 -0.876 0.917 RESID 11 (E): -1.891 0.181 ----- 1.332 0.654 0.413 RESID 12 (K): 4.419 0.090 ----- 1.885 0.660 0.578 RESID 13 (K): 0.378 0.039 ----- -0.367 -0.913 0.153 RESID 14 (K): 0.729 0.089 ----- 1.409 -0.371 0.490 RESID 15 (I): -2.058 0.467 ----- 0.308 2.987 0.169 RESID 16 (S): 1.634 -0.079 ----- -0.614 ----- -0.135 RESID 17 (Q): -0.600 -0.184 ----- 3.451 1.232 0.571 RESID 18 (S): -3.151 ----- ----- ----- ----- 1.070 RESID 19 (E): 3.234 0.036 ----- 0.102 0.667 0.716 RESID 20 (L): 3.982 -0.399 ----- 1.372 ----- 1.061 RESID 21 (A): -1.519 -0.315 ----- 0.061 -0.597 0.220 RESID 22 (A): -2.600 0.221 ----- 1.324 0.133 -0.175 RESID 23 (L): 0.633 0.122 ----- 1.182 ----- 0.056 RESID 24 (L): 2.181 -0.019 ----- 0.968 ----- -0.025 RESID 25 (E): 0.346 0.179 ----- 0.719 0.035 0.053 RESID 26 (V): -2.711 0.342 ----- -1.319 ----- 0.617 RESID 27 (S): -3.145 ----- ----- ----- -0.485 0.309 RESID 28 (R): -12.135 -0.195 ----- 0.975 -0.475 -0.553 RESID 29 (Q): 0.391 0.110 ----- 0.860 0.410 0.165 RESID 30 (T): 6.609 0.361 ----- 3.663 -0.517 0.072 RESID 31 (I): -4.317 0.152 ----- -1.069 -1.089 -0.391 RESID 32 (N): -0.752 0.040 ----- 1.447 1.989 0.842 RESID 33 (G): 16.179 ----- ----- ----- ----- 1.320 RESID 34 (I): 0.707 0.555 ----- 2.035 1.413 -0.131 RESID 35 (E): 0.962 0.174 ----- 2.132 0.317 -0.039 RESID 36 (K): -2.619 0.368 ----- 0.320 1.423 0.586 RESID 37 (N): -1.536 0.166 ----- 0.901 -0.009 0.033 RESID 38 (K): -4.047 0.026 ----- -2.336 -0.834 0.319 RESID 39 (Y): 3.328 0.037 ----- 0.725 ----- -0.408 RESID 40 (N): 4.437 ----- ----- ----- -0.237 0.304 RESID 41 (P): ----- -0.644 ----- 0.283 -0.020 ----- RESID 42 (S): 7.555 0.167 ----- 0.541 ----- -0.075 RESID 43 (L): -2.179 0.004 ----- 0.744 ----- 0.649 RESID 44 (Q): -2.595 -0.377 ----- 2.232 1.589 0.250 RESID 45 (L): 3.211 -0.862 ----- -1.297 ----- 0.475 RESID 46 (A): -2.697 0.042 ----- 1.505 2.828 -0.170 RESID 47 (L): -2.002 0.309 ----- -0.508 ----- 0.862 RESID 48 (K): 2.185 -0.440 ----- 0.932 ----- 0.258 RESID 49 (I): 0.217 -0.250 ----- 4.352 ----- 1.343 RESID 50 (A): -2.995 0.220 ----- 0.839 1.141 -0.655 RESID 51 (Y): -0.001 0.206 ----- 0.434 ----- 0.506 RESID 52 (Y): 0.612 -0.029 ----- 2.320 ----- 1.232 RESID 53 (L): -2.767 0.393 ----- -1.086 ----- 0.035 RESID 54 (N): 7.991 -0.038 ----- -0.080 1.303 0.265 RESID 55 (T): -0.015 0.299 ----- 1.030 3.834 0.180 RESID 56 (P): ----- 0.147 ----- 1.173 -0.142 ----- RESID 57 (L): ----- 0.269 ----- 2.565 ----- ----- RESID 58 (E): 6.283 0.599 ----- 0.197 ----- 0.832 RESID 59 (D): -1.677 0.095 ----- -0.119 0.039 -0.090 RESID 60 (I): 5.038 ----- ----- ----- ----- 1.001 RESID 61 (F): -4.448 ----- ----- ----- ----- -0.046 RESID 62 (Q): 0.145 ----- ----- ----- ----- -0.131 RESID 63 (W): 6.940 ----- ----- ----- ----- 1.720 RESID 64 (Q): 8.024 ----- ----- ----- 4.134 -0.180 RESID 65 (P): ----- -0.069 ----- -0.473 ----- ----- DATA CS_STAT_INFO N RMS: 4.240 ppm Count: 58 Average Difference: -0.514 +/- 4.246 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 52 Average Difference: -0.056 +/- 0.298 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: 1.563 ppm Count: 52 Average Difference: -0.837 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 1.544 ppm Count: 38 Average Difference: -0.761 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 58 Average Difference: -0.343 +/- 0.517 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 126.636 -3.613 RESID 2 (I): CB 39.932 39.932 35.736 4.196 RESID 2 (I): H 9.199 9.199 9.073 0.126 RESID 3 (I): HA 4.499 4.499 3.629 0.870 RESID 3 (I): CA 60.783 60.783 64.408 -3.625 RESID 3 (I): CB 39.555 39.555 36.213 3.342 RESID 4 (N): N 124.021 124.021 115.565 8.456 RESID 4 (N): CB 40.713 40.713 41.371 -0.658 RESID 4 (N): H 9.123 9.123 8.562 0.561 RESID 6 (L): N 120.649 120.649 123.016 -2.367 RESID 6 (L): HA 3.784 3.784 4.159 -0.375 RESID 6 (L): CA 60.599 60.599 58.389 2.210 RESID 6 (L): H 8.602 8.602 9.111 -0.509 RESID 7 (K): N 118.177 118.177 117.932 0.245 RESID 7 (K): HA 3.932 3.932 4.119 -0.187 RESID 7 (K): CA 61.306 61.306 59.044 2.262 RESID 7 (K): CB 32.434 32.434 31.766 0.668 RESID 7 (K): H 8.972 8.972 9.352 -0.380 RESID 8 (L): N 116.322 116.322 121.770 -5.448 RESID 8 (L): HA 4.190 4.190 4.287 -0.097 RESID 8 (L): CA 58.290 58.290 58.075 0.215 RESID 8 (L): CB 42.759 42.759 41.207 1.552 RESID 8 (L): H 7.743 7.743 7.686 0.057 RESID 9 (I): N 119.138 119.138 119.420 -0.282 RESID 9 (I): HA 3.914 3.914 3.762 0.152 RESID 9 (I): CA 63.858 63.858 63.826 0.032 RESID 9 (I): CB 37.684 37.684 36.409 1.275 RESID 9 (I): H 8.239 8.239 9.038 -0.799 RESID 10 (R): N 120.186 120.186 121.015 -0.829 RESID 10 (R): HA 3.890 3.890 3.930 -0.040 RESID 10 (R): CA 61.668 61.668 59.815 1.853 RESID 10 (R): CB 29.394 29.394 30.344 -0.950 RESID 10 (R): H 9.291 9.291 8.236 1.055 RESID 11 (E): N 115.814 115.814 117.904 -2.090 RESID 11 (E): HA 4.201 4.201 4.120 0.081 RESID 11 (E): CA 60.286 60.286 58.922 1.364 RESID 11 (E): CB 29.814 29.814 29.056 0.757 RESID 11 (E): H 8.732 8.732 8.662 0.070 RESID 12 (K): N 122.969 122.969 119.814 3.155 RESID 12 (K): HA 4.223 4.223 4.135 0.088 RESID 12 (K): CA 60.217 60.217 58.642 1.575 RESID 12 (K): CB 32.898 32.898 32.347 0.551 RESID 12 (K): H 8.275 8.275 7.623 0.652 RESID 13 (K): N 116.324 116.324 115.881 0.443 RESID 13 (K): HA 4.312 4.312 4.333 -0.021 RESID 13 (K): CA 55.931 55.931 56.223 -0.292 RESID 13 (K): CB 31.753 31.753 32.366 -0.613 RESID 13 (K): H 7.800 7.800 7.547 0.253 RESID 14 (K): N 115.342 115.342 114.846 0.496 RESID 14 (K): HA 4.045 4.045 3.910 0.135 RESID 14 (K): CA 58.054 58.054 56.763 1.291 RESID 14 (K): CB 29.048 29.048 29.207 -0.159 RESID 14 (K): H 8.090 8.090 7.458 0.632 RESID 15 (I): N 118.356 118.356 120.457 -2.101 RESID 15 (I): HA 4.634 4.634 4.069 0.565 RESID 15 (I): CA 60.680 60.680 60.798 -0.118 RESID 15 (I): CB 41.559 41.559 39.108 2.451 RESID 15 (I): H 7.593 7.593 7.429 0.164 RESID 16 (S): N 125.139 125.139 123.054 2.085 RESID 16 (S): HA 4.571 4.571 4.517 0.054 RESID 16 (S): CA 57.781 57.781 57.974 -0.193 RESID 16 (S): H 9.500 9.500 8.896 0.604 RESID 17 (Q): N 120.188 120.188 124.908 -4.720 RESID 17 (Q): HA 3.879 3.879 3.965 -0.086 RESID 17 (Q): CA 62.662 62.662 59.140 3.522 RESID 17 (Q): CB 29.744 29.744 28.058 1.685 RESID 17 (Q): H 9.575 9.575 8.997 0.578 RESID 18 (S): N 113.031 113.031 115.474 -2.443 RESID 18 (S): H 9.031 9.031 8.534 0.497 RESID 19 (E): N 124.044 124.044 120.390 3.654 RESID 19 (E): HA 4.182 4.182 4.097 0.085 RESID 19 (E): CA 59.409 59.409 59.378 0.031 RESID 19 (E): CB 30.439 30.439 29.635 0.804 RESID 19 (E): H 8.381 8.381 7.982 0.399 RESID 20 (L): N 120.001 120.001 115.838 4.163 RESID 20 (L): HA 4.099 4.099 4.389 -0.290 RESID 20 (L): CA 58.450 58.450 57.014 1.436 RESID 20 (L): H 8.340 8.340 7.286 1.054 RESID 21 (A): N 119.822 119.822 121.316 -1.494 RESID 21 (A): HA 3.596 3.596 3.998 -0.402 RESID 21 (A): CA 54.808 54.808 54.853 -0.045 RESID 21 (A): CB 17.756 17.756 18.141 -0.385 RESID 21 (A): H 8.632 8.632 8.864 -0.232 RESID 22 (A): N 117.186 117.186 119.882 -2.696 RESID 22 (A): HA 4.282 4.282 4.078 0.204 RESID 22 (A): CA 55.532 55.532 54.297 1.235 RESID 22 (A): CB 18.553 18.553 18.461 0.092 RESID 22 (A): H 7.847 7.847 7.439 0.408 RESID 23 (L): N 118.505 118.505 117.919 0.586 RESID 23 (L): HA 4.051 4.051 3.976 0.075 RESID 23 (L): CA 58.127 58.127 56.657 1.470 RESID 23 (L): H 7.546 7.546 7.467 0.079 RESID 24 (L): N 114.492 114.492 111.748 2.744 RESID 24 (L): HA 4.286 4.286 4.299 -0.013 RESID 24 (L): CA 55.694 55.694 54.882 0.812 RESID 24 (L): H 7.450 7.450 7.348 0.102 RESID 25 (E): N 114.844 114.844 114.733 0.111 RESID 25 (E): HA 4.046 4.046 3.982 0.064 RESID 25 (E): CA 58.233 58.233 57.328 0.905 RESID 25 (E): CB 27.893 27.893 27.544 0.348 RESID 25 (E): H 8.045 8.045 8.006 0.039 RESID 26 (V): N 109.674 109.674 111.979 -2.305 RESID 26 (V): HA 4.770 4.770 4.470 0.300 RESID 26 (V): CA 58.343 58.343 59.408 -1.065 RESID 26 (V): H 8.012 8.012 7.324 0.688 RESID 27 (S): N 114.352 114.352 117.063 -2.711 RESID 27 (S): CB 63.110 63.110 63.834 -0.723 RESID 27 (S): H 8.672 8.672 8.318 0.354 RESID 28 (R): N 115.247 115.247 127.501 -12.254 RESID 28 (R): HA 3.759 3.759 3.907 -0.148 RESID 28 (R): CA 60.758 60.758 60.133 0.625 RESID 28 (R): CB 29.950 29.950 30.164 -0.214 RESID 28 (R): H 8.263 8.263 8.975 -0.712 RESID 29 (Q): N 117.283 117.283 115.840 1.443 RESID 29 (Q): HA 4.199 4.199 4.061 0.138 RESID 29 (Q): CA 60.013 60.013 59.108 0.905 RESID 29 (Q): CB 28.468 28.468 27.643 0.825 RESID 29 (Q): H 8.866 8.866 8.825 0.041 RESID 30 (T): N 119.955 119.955 115.404 4.551 RESID 30 (T): HA 4.454 4.454 4.055 0.399 RESID 30 (T): CA 68.781 68.781 65.717 3.064 RESID 30 (T): CB 67.567 67.567 67.816 -0.249 RESID 30 (T): H 8.168 8.168 7.491 0.677 RESID 31 (I): N 118.777 118.777 122.825 -4.048 RESID 31 (I): HA 3.799 3.799 3.774 0.025 RESID 31 (I): CA 61.929 61.929 63.264 -1.335 RESID 31 (I): CB 35.977 35.977 37.125 -1.148 RESID 31 (I): H 7.159 7.159 7.411 -0.252 RESID 32 (N): N 118.007 118.007 119.191 -1.184 RESID 32 (N): HA 4.371 4.371 4.350 0.021 RESID 32 (N): CA 58.052 58.052 57.335 0.717 RESID 32 (N): CB 40.081 40.081 38.248 1.833 RESID 32 (N): H 8.692 8.692 8.952 -0.260 RESID 33 (G): N 124.878 124.878 108.862 16.016 RESID 33 (G): H 8.688 8.688 8.250 0.438 RESID 34 (I): N 122.256 122.256 121.149 1.107 RESID 34 (I): HA 4.312 4.312 3.738 0.574 RESID 34 (I): CA 65.454 65.454 64.176 1.278 RESID 34 (I): CB 39.186 39.186 38.004 1.182 RESID 34 (I): H 8.244 8.244 8.650 -0.406 RESID 35 (E): N 120.621 120.621 120.299 0.322 RESID 35 (E): HA 4.314 4.314 4.291 0.023 RESID 35 (E): CA 60.592 60.592 58.903 1.689 RESID 35 (E): CB 29.752 29.752 29.539 0.213 RESID 35 (E): H 8.646 8.646 8.385 0.261 RESID 36 (K): N 115.927 115.927 119.463 -3.536 RESID 36 (K): HA 4.603 4.603 4.152 0.451 RESID 36 (K): CA 56.284 56.284 56.395 -0.111 RESID 36 (K): CB 32.839 32.839 31.207 1.631 RESID 36 (K): H 8.125 8.125 7.548 0.577 RESID 37 (N): N 114.474 114.474 116.344 -1.870 RESID 37 (N): HA 4.734 4.734 4.527 0.207 RESID 37 (N): CA 55.434 55.434 54.376 1.058 RESID 37 (N): CB 37.804 37.804 37.614 0.190 RESID 37 (N): H 8.238 8.238 8.569 -0.331 RESID 38 (K): N 115.022 115.022 116.971 -1.949 RESID 38 (K): HA 4.464 4.464 4.102 0.362 RESID 38 (K): CA 56.614 56.614 57.289 -0.675 RESID 38 (K): CB 34.086 34.086 34.847 -0.761 RESID 38 (K): H 8.761 8.761 8.412 0.349 RESID 39 (Y): N 117.018 117.018 116.625 0.393 RESID 39 (Y): HA 4.710 4.710 4.725 -0.015 RESID 39 (Y): CA 56.377 56.377 56.308 0.069 RESID 39 (Y): H 7.098 7.098 7.662 -0.564 RESID 40 (N): N 123.636 123.636 119.769 3.867 RESID 40 (N): CB 39.376 39.376 39.930 -0.554 RESID 40 (N): H 8.904 8.904 8.778 0.126 RESID 41 (P): HA 3.890 3.890 4.449 -0.559 RESID 41 (P): CA 63.470 63.470 63.102 0.368 RESID 41 (P): CB 32.461 32.461 32.349 0.112 RESID 42 (S): N 125.765 125.765 117.297 8.468 RESID 42 (S): HA 4.571 4.571 4.404 0.167 RESID 42 (S): CA 58.198 58.198 57.691 0.507 RESID 42 (S): H 8.107 8.107 8.163 -0.056 RESID 43 (L): N 120.617 120.617 123.503 -2.886 RESID 43 (L): HA 4.014 4.014 3.932 0.082 RESID 43 (L): CA 59.245 59.245 59.420 -0.175 RESID 43 (L): H 9.322 9.322 8.710 0.612 RESID 44 (Q): N 115.972 115.972 118.067 -2.095 RESID 44 (Q): HA 3.735 3.735 4.067 -0.332 RESID 44 (Q): CA 60.872 60.872 58.756 2.116 RESID 44 (Q): CB 29.150 29.150 28.149 1.001 RESID 44 (Q): H 8.952 8.952 8.304 0.648 RESID 45 (L): N 119.443 119.443 120.586 -1.143 RESID 45 (L): HA 3.660 3.660 4.075 -0.415 RESID 45 (L): CA 54.862 54.862 57.535 -2.673 RESID 45 (L): H 8.129 8.129 7.796 0.333 RESID 46 (A): N 120.485 120.485 121.672 -1.187 RESID 46 (A): HA 4.060 4.060 4.075 -0.015 RESID 46 (A): CA 56.485 56.485 54.935 1.550 RESID 46 (A): CB 20.741 20.741 18.087 2.654 RESID 46 (A): H 8.531 8.531 8.902 -0.371 RESID 47 (L): N 116.554 116.554 118.319 -1.765 RESID 47 (L): HA 4.212 4.212 3.911 0.301 RESID 47 (L): CA 58.401 58.401 57.872 0.529 RESID 47 (L): H 8.761 8.761 8.441 0.320 RESID 48 (K): N 121.029 121.029 118.848 2.181 RESID 48 (K): HA 3.681 3.681 4.211 -0.530 RESID 48 (K): CA 60.727 60.727 58.779 1.948 RESID 48 (K): H 8.068 8.068 7.661 0.407 RESID 49 (I): N 120.454 120.454 119.094 1.360 RESID 49 (I): HA 3.674 3.674 4.185 -0.511 RESID 49 (I): CA 68.102 68.102 64.664 3.438 RESID 49 (I): H 8.822 8.822 7.924 0.898 RESID 50 (A): N 120.394 120.394 122.964 -2.570 RESID 50 (A): HA 4.113 4.113 4.024 0.089 RESID 50 (A): CA 56.296 56.296 55.147 1.149 RESID 50 (A): CB 18.932 18.932 17.978 0.954 RESID 50 (A): H 8.217 8.217 8.940 -0.723 RESID 51 (Y): N 117.083 117.083 120.293 -3.210 RESID 51 (Y): HA 4.371 4.371 4.067 0.304 RESID 51 (Y): CA 62.296 62.296 62.016 0.280 RESID 51 (Y): H 8.187 8.187 7.739 0.448 RESID 52 (Y): N 118.569 118.569 117.327 1.242 RESID 52 (Y): HA 4.309 4.309 4.174 0.135 RESID 52 (Y): CA 63.752 63.752 61.269 2.483 RESID 52 (Y): H 9.091 9.091 7.726 1.365 RESID 53 (L): N 115.465 115.465 118.218 -2.753 RESID 53 (L): HA 4.582 4.582 4.226 0.356 RESID 53 (L): CA 55.136 55.136 55.830 -0.694 RESID 53 (L): H 8.443 8.443 8.154 0.289 RESID 54 (N): N 122.105 122.105 115.509 6.596 RESID 54 (N): HA 4.450 4.450 4.304 0.146 RESID 54 (N): CA 54.655 54.655 54.871 -0.216 RESID 54 (N): CB 38.485 38.485 37.202 1.283 RESID 54 (N): H 8.099 8.099 7.684 0.415 RESID 55 (T): N 114.942 114.942 113.822 1.120 RESID 55 (T): HA 5.014 5.014 4.835 0.179 RESID 55 (T): CA 60.889 60.889 59.581 1.308 RESID 55 (T): CB 75.500 75.500 71.781 3.719 RESID 55 (T): H 8.277 8.277 8.207 0.070 RESID 56 (P): HA 4.579 4.579 4.719 -0.140 RESID 56 (P): CA 63.276 63.276 62.370 0.906 RESID 56 (P): CB 32.235 32.235 32.815 -0.580 RESID 57 (L): HA 4.171 4.171 4.109 0.062 RESID 57 (L): CA 60.622 60.622 58.020 2.602 RESID 58 (E): N 123.079 123.079 118.516 4.563 RESID 58 (E): HA 4.762 4.762 4.053 0.709 RESID 58 (E): CA 59.809 59.809 59.535 0.274 RESID 58 (E): H 9.387 9.387 8.798 0.589 RESID 59 (D): N 117.677 117.677 119.181 -1.504 RESID 59 (D): HA 4.590 4.590 4.489 0.101 RESID 59 (D): CA 56.625 56.625 57.012 -0.387 RESID 59 (D): CB 40.891 40.891 40.743 0.148 RESID 59 (D): H 8.035 8.035 8.634 -0.599 RESID 60 (I): N 119.506 119.506 112.968 6.538 RESID 60 (I): H 8.238 8.238 7.494 0.744 RESID 61 (F): N 115.913 115.913 119.140 -3.227 RESID 61 (F): H 8.548 8.548 8.544 0.004 RESID 62 (Q): N 116.558 116.558 119.271 -2.713 RESID 62 (Q): H 8.808 8.808 8.315 0.493 RESID 63 (W): N 125.624 125.624 121.351 4.273 RESID 63 (W): H 9.515 9.515 7.668 1.847 RESID 64 (Q): N 127.215 127.215 118.698 8.517 RESID 64 (Q): CB 31.573 31.573 26.102 5.471 RESID 64 (Q): H 8.023 8.023 8.071 -0.048 RESID 65 (P): HA 4.710 4.710 4.232 0.478 RESID 65 (P): CA 62.800 62.800 62.976 -0.176 N HA C CA CB H RESID 3 (I): ----- 0.870 ----- -3.625 3.342 ----- RESID 4 (N): 8.456 ----- ----- ----- -0.658 0.561 RESID 6 (L): -2.367 -0.375 ----- 2.210 ----- -0.509 RESID 7 (K): 0.245 -0.187 ----- 2.262 0.668 -0.380 RESID 8 (L): -5.448 -0.097 ----- 0.215 1.552 0.057 RESID 9 (I): -0.282 0.152 ----- 0.032 1.275 -0.799 RESID 10 (R): -0.829 -0.040 ----- 1.853 -0.950 1.055 RESID 11 (E): -2.090 0.081 ----- 1.364 0.757 0.070 RESID 12 (K): 3.155 0.088 ----- 1.575 0.551 0.652 RESID 13 (K): 0.443 -0.021 ----- -0.292 -0.613 0.253 RESID 14 (K): 0.496 0.135 ----- 1.291 -0.159 0.632 RESID 15 (I): -2.101 0.565 ----- -0.118 2.451 0.164 RESID 16 (S): 2.085 0.054 ----- -0.193 ----- 0.604 RESID 17 (Q): -4.720 -0.086 ----- 3.522 1.685 0.578 RESID 18 (S): -2.443 ----- ----- ----- ----- 0.497 RESID 19 (E): 3.654 0.085 ----- 0.031 0.804 0.399 RESID 20 (L): 4.163 -0.290 ----- 1.436 ----- 1.054 RESID 21 (A): -1.494 -0.402 ----- -0.045 -0.385 -0.232 RESID 22 (A): -2.696 0.204 ----- 1.235 0.092 0.408 RESID 23 (L): 0.586 0.075 ----- 1.470 ----- 0.079 RESID 24 (L): 2.744 -0.013 ----- 0.812 ----- 0.102 RESID 25 (E): 0.111 0.064 ----- 0.905 0.348 0.039 RESID 26 (V): -2.305 0.300 ----- -1.065 ----- 0.688 RESID 27 (S): -2.711 ----- ----- ----- -0.723 0.354 RESID 28 (R): -12.254 -0.148 ----- 0.625 -0.214 -0.712 RESID 29 (Q): 1.443 0.138 ----- 0.905 0.825 0.041 RESID 30 (T): 4.551 0.399 ----- 3.064 -0.249 0.677 RESID 31 (I): -4.048 0.025 ----- -1.335 -1.148 -0.252 RESID 32 (N): -1.184 0.021 ----- 0.717 1.833 -0.260 RESID 33 (G): 16.016 ----- ----- ----- ----- 0.438 RESID 34 (I): 1.107 0.574 ----- 1.278 1.182 -0.406 RESID 35 (E): 0.322 0.023 ----- 1.689 0.213 0.261 RESID 36 (K): -3.536 0.451 ----- -0.111 1.631 0.577 RESID 37 (N): -1.870 0.207 ----- 1.058 0.190 -0.331 RESID 38 (K): -1.949 0.362 ----- -0.675 -0.761 0.349 RESID 39 (Y): 0.393 -0.015 ----- 0.069 ----- -0.564 RESID 40 (N): 3.867 ----- ----- ----- -0.554 0.126 RESID 41 (P): ----- -0.559 ----- 0.368 0.112 ----- RESID 42 (S): 8.468 0.167 ----- 0.507 ----- -0.056 RESID 43 (L): -2.886 0.082 ----- -0.175 ----- 0.612 RESID 44 (Q): -2.095 -0.332 ----- 2.116 1.001 0.648 RESID 45 (L): -1.143 -0.415 ----- -2.673 ----- 0.333 RESID 46 (A): -1.187 -0.015 ----- 1.550 2.654 -0.371 RESID 47 (L): -1.765 0.301 ----- 0.529 ----- 0.320 RESID 48 (K): 2.181 -0.530 ----- 1.948 ----- 0.407 RESID 49 (I): 1.360 -0.511 ----- 3.438 ----- 0.898 RESID 50 (A): -2.570 0.089 ----- 1.149 0.954 -0.723 RESID 51 (Y): -3.210 0.304 ----- 0.280 ----- 0.448 RESID 52 (Y): 1.242 0.135 ----- 2.483 ----- 1.365 RESID 53 (L): -2.753 0.356 ----- -0.694 ----- 0.289 RESID 54 (N): 6.596 0.146 ----- -0.216 1.283 0.415 RESID 55 (T): 1.120 0.179 ----- 1.308 3.719 0.070 RESID 56 (P): ----- -0.140 ----- 0.906 -0.580 ----- RESID 57 (L): ----- 0.062 ----- 2.602 ----- ----- RESID 58 (E): 4.563 0.709 ----- 0.274 ----- 0.589 RESID 59 (D): -1.504 0.101 ----- -0.387 0.148 -0.599 RESID 60 (I): 6.538 ----- ----- ----- ----- 0.744 RESID 61 (F): -3.227 ----- ----- ----- ----- 0.004 RESID 62 (Q): -2.713 ----- ----- ----- ----- 0.493 RESID 63 (W): 4.273 ----- ----- ----- ----- 1.847 RESID 64 (Q): 8.517 ----- ----- ----- 5.471 -0.048 RESID 65 (P): ----- 0.478 ----- -0.176 ----- ----- DATA CS_STAT_INFO N RMS: 4.272 ppm Count: 58 Average Difference: -0.271 +/- 4.301 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 52 Average Difference: -0.073 +/- 0.303 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: 1.522 ppm Count: 52 Average Difference: -0.717 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 1.712 ppm Count: 38 Average Difference: -0.841 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 58 Average Difference: -0.243 +/- 0.519 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 120.411 2.612 RESID 2 (I): CB 39.932 39.932 38.283 1.649 RESID 2 (I): H 9.199 9.199 8.202 0.997 RESID 3 (I): HA 4.499 4.499 4.167 0.332 RESID 3 (I): CA 60.783 60.783 58.518 2.265 RESID 3 (I): CB 39.555 39.555 36.834 2.721 RESID 4 (N): N 124.021 124.021 120.342 3.679 RESID 4 (N): CB 40.713 40.713 38.996 1.717 RESID 4 (N): H 9.123 9.123 7.076 2.047 RESID 6 (L): N 120.649 120.649 123.972 -3.323 RESID 6 (L): HA 3.784 3.784 4.062 -0.278 RESID 6 (L): CA 60.599 60.599 58.581 2.018 RESID 6 (L): H 8.602 8.602 8.573 0.029 RESID 7 (K): N 118.177 118.177 118.610 -0.433 RESID 7 (K): HA 3.932 3.932 3.924 0.008 RESID 7 (K): CA 61.306 61.306 59.097 2.209 RESID 7 (K): CB 32.434 32.434 31.259 1.175 RESID 7 (K): H 8.972 8.972 7.796 1.176 RESID 8 (L): N 116.322 116.322 120.291 -3.969 RESID 8 (L): HA 4.190 4.190 4.301 -0.111 RESID 8 (L): CA 58.290 58.290 57.691 0.599 RESID 8 (L): CB 42.759 42.759 40.991 1.768 RESID 8 (L): H 7.743 7.743 7.574 0.169 RESID 9 (I): N 119.138 119.138 118.913 0.225 RESID 9 (I): HA 3.914 3.914 3.702 0.212 RESID 9 (I): CA 63.858 63.858 63.571 0.287 RESID 9 (I): CB 37.684 37.684 36.501 1.183 RESID 9 (I): H 8.239 8.239 7.635 0.604 RESID 10 (R): N 120.186 120.186 121.045 -0.859 RESID 10 (R): HA 3.890 3.890 3.897 -0.007 RESID 10 (R): CA 61.668 61.668 59.886 1.782 RESID 10 (R): CB 29.394 29.394 30.480 -1.086 RESID 10 (R): H 9.291 9.291 8.780 0.511 RESID 11 (E): N 115.814 115.814 117.579 -1.765 RESID 11 (E): HA 4.201 4.201 4.053 0.148 RESID 11 (E): CA 60.286 60.286 58.863 1.423 RESID 11 (E): CB 29.814 29.814 29.058 0.756 RESID 11 (E): H 8.732 8.732 8.279 0.453 RESID 12 (K): N 122.969 122.969 119.665 3.304 RESID 12 (K): HA 4.223 4.223 4.118 0.105 RESID 12 (K): CA 60.217 60.217 58.363 1.854 RESID 12 (K): CB 32.898 32.898 32.341 0.557 RESID 12 (K): H 8.275 8.275 7.480 0.795 RESID 13 (K): N 116.324 116.324 116.088 0.236 RESID 13 (K): HA 4.312 4.312 4.293 0.019 RESID 13 (K): CA 55.931 55.931 56.144 -0.213 RESID 13 (K): CB 31.753 31.753 32.951 -1.198 RESID 13 (K): H 7.800 7.800 7.537 0.263 RESID 14 (K): N 115.342 115.342 115.070 0.272 RESID 14 (K): HA 4.045 4.045 3.933 0.112 RESID 14 (K): CA 58.054 58.054 56.371 1.683 RESID 14 (K): CB 29.048 29.048 29.211 -0.163 RESID 14 (K): H 8.090 8.090 7.750 0.340 RESID 15 (I): N 118.356 118.356 121.173 -2.817 RESID 15 (I): HA 4.634 4.634 4.130 0.504 RESID 15 (I): CA 60.680 60.680 61.384 -0.704 RESID 15 (I): CB 41.559 41.559 39.132 2.427 RESID 15 (I): H 7.593 7.593 7.573 0.020 RESID 16 (S): N 125.139 125.139 123.389 1.750 RESID 16 (S): HA 4.571 4.571 4.479 0.092 RESID 16 (S): CA 57.781 57.781 58.453 -0.672 RESID 16 (S): H 9.500 9.500 8.585 0.915 RESID 17 (Q): N 120.188 120.188 121.087 -0.899 RESID 17 (Q): HA 3.879 3.879 4.017 -0.138 RESID 17 (Q): CA 62.662 62.662 59.666 2.996 RESID 17 (Q): CB 29.744 29.744 28.643 1.101 RESID 17 (Q): H 9.575 9.575 8.973 0.602 RESID 18 (S): N 113.031 113.031 115.106 -2.075 RESID 18 (S): H 9.031 9.031 8.350 0.681 RESID 19 (E): N 124.044 124.044 120.410 3.634 RESID 19 (E): HA 4.182 4.182 4.130 0.052 RESID 19 (E): CA 59.409 59.409 59.640 -0.231 RESID 19 (E): CB 30.439 30.439 29.387 1.052 RESID 19 (E): H 8.381 8.381 8.520 -0.139 RESID 20 (L): N 120.001 120.001 116.313 3.688 RESID 20 (L): HA 4.099 4.099 4.466 -0.367 RESID 20 (L): CA 58.450 58.450 56.638 1.812 RESID 20 (L): H 8.340 8.340 7.382 0.958 RESID 21 (A): N 119.822 119.822 121.672 -1.850 RESID 21 (A): HA 3.596 3.596 3.953 -0.357 RESID 21 (A): CA 54.808 54.808 54.468 0.340 RESID 21 (A): CB 17.756 17.756 18.467 -0.711 RESID 21 (A): H 8.632 8.632 8.073 0.559 RESID 22 (A): N 117.186 117.186 120.537 -3.351 RESID 22 (A): HA 4.282 4.282 4.067 0.215 RESID 22 (A): CA 55.532 55.532 54.394 1.138 RESID 22 (A): CB 18.553 18.553 18.572 -0.019 RESID 22 (A): H 7.847 7.847 7.672 0.175 RESID 23 (L): N 118.505 118.505 118.040 0.465 RESID 23 (L): HA 4.051 4.051 3.964 0.087 RESID 23 (L): CA 58.127 58.127 56.771 1.356 RESID 23 (L): H 7.546 7.546 7.490 0.056 RESID 24 (L): N 114.492 114.492 113.193 1.299 RESID 24 (L): HA 4.286 4.286 4.283 0.003 RESID 24 (L): CA 55.694 55.694 54.776 0.918 RESID 24 (L): H 7.450 7.450 7.461 -0.011 RESID 25 (E): N 114.844 114.844 114.686 0.158 RESID 25 (E): HA 4.046 4.046 4.017 0.029 RESID 25 (E): CA 58.233 58.233 57.407 0.826 RESID 25 (E): CB 27.893 27.893 28.190 -0.297 RESID 25 (E): H 8.045 8.045 8.109 -0.064 RESID 26 (V): N 109.674 109.674 112.539 -2.865 RESID 26 (V): HA 4.770 4.770 4.458 0.312 RESID 26 (V): CA 58.343 58.343 59.517 -1.174 RESID 26 (V): H 8.012 8.012 7.384 0.628 RESID 27 (S): N 114.352 114.352 117.540 -3.188 RESID 27 (S): CB 63.110 63.110 63.897 -0.787 RESID 27 (S): H 8.672 8.672 8.292 0.380 RESID 28 (R): N 115.247 115.247 127.329 -12.082 RESID 28 (R): HA 3.759 3.759 3.875 -0.116 RESID 28 (R): CA 60.758 60.758 60.174 0.584 RESID 28 (R): CB 29.950 29.950 30.127 -0.177 RESID 28 (R): H 8.263 8.263 8.993 -0.730 RESID 29 (Q): N 117.283 117.283 117.040 0.243 RESID 29 (Q): HA 4.199 4.199 3.995 0.204 RESID 29 (Q): CA 60.013 60.013 59.067 0.946 RESID 29 (Q): CB 28.468 28.468 27.342 1.126 RESID 29 (Q): H 8.866 8.866 8.849 0.017 RESID 30 (T): N 119.955 119.955 117.559 2.396 RESID 30 (T): HA 4.454 4.454 4.028 0.426 RESID 30 (T): CA 68.781 68.781 65.866 2.915 RESID 30 (T): CB 67.567 67.567 68.310 -0.743 RESID 30 (T): H 8.168 8.168 7.895 0.273 RESID 31 (I): N 118.777 118.777 122.874 -4.097 RESID 31 (I): HA 3.799 3.799 3.651 0.148 RESID 31 (I): CA 61.929 61.929 63.031 -1.102 RESID 31 (I): CB 35.977 35.977 37.031 -1.054 RESID 31 (I): H 7.159 7.159 8.488 -1.329 RESID 32 (N): N 118.007 118.007 119.084 -1.077 RESID 32 (N): HA 4.371 4.371 4.450 -0.079 RESID 32 (N): CA 58.052 58.052 56.637 1.415 RESID 32 (N): CB 40.081 40.081 38.163 1.918 RESID 32 (N): H 8.692 8.692 9.069 -0.377 RESID 33 (G): N 124.878 124.878 108.897 15.981 RESID 33 (G): H 8.688 8.688 8.459 0.229 RESID 34 (I): N 122.256 122.256 121.803 0.453 RESID 34 (I): HA 4.312 4.312 3.746 0.566 RESID 34 (I): CA 65.454 65.454 63.304 2.150 RESID 34 (I): CB 39.186 39.186 37.781 1.405 RESID 34 (I): H 8.244 8.244 8.192 0.052 RESID 35 (E): N 120.621 120.621 119.708 0.913 RESID 35 (E): HA 4.314 4.314 4.104 0.210 RESID 35 (E): CA 60.592 60.592 58.686 1.906 RESID 35 (E): CB 29.752 29.752 29.349 0.403 RESID 35 (E): H 8.646 8.646 8.705 -0.059 RESID 36 (K): N 115.927 115.927 119.255 -3.328 RESID 36 (K): HA 4.603 4.603 4.175 0.428 RESID 36 (K): CA 56.284 56.284 56.550 -0.266 RESID 36 (K): CB 32.839 32.839 31.413 1.425 RESID 36 (K): H 8.125 8.125 7.575 0.550 RESID 37 (N): N 114.474 114.474 113.978 0.496 RESID 37 (N): HA 4.734 4.734 4.575 0.159 RESID 37 (N): CA 55.434 55.434 54.535 0.899 RESID 37 (N): CB 37.804 37.804 36.780 1.024 RESID 37 (N): H 8.238 8.238 8.482 -0.244 RESID 38 (K): N 115.022 115.022 118.919 -3.897 RESID 38 (K): HA 4.464 4.464 4.482 -0.018 RESID 38 (K): CA 56.614 56.614 58.903 -2.289 RESID 38 (K): CB 34.086 34.086 34.781 -0.695 RESID 38 (K): H 8.761 8.761 8.562 0.199 RESID 39 (Y): N 117.018 117.018 113.413 3.605 RESID 39 (Y): HA 4.710 4.710 4.688 0.022 RESID 39 (Y): CA 56.377 56.377 55.842 0.535 RESID 39 (Y): H 7.098 7.098 7.428 -0.330 RESID 40 (N): N 123.636 123.636 119.407 4.229 RESID 40 (N): CB 39.376 39.376 39.465 -0.089 RESID 40 (N): H 8.904 8.904 8.584 0.320 RESID 41 (P): HA 3.890 3.890 4.439 -0.549 RESID 41 (P): CA 63.470 63.470 63.655 -0.185 RESID 41 (P): CB 32.461 32.461 32.228 0.233 RESID 42 (S): N 125.765 125.765 117.883 7.882 RESID 42 (S): HA 4.571 4.571 4.350 0.221 RESID 42 (S): CA 58.198 58.198 58.861 -0.663 RESID 42 (S): H 8.107 8.107 8.405 -0.298 RESID 43 (L): N 120.617 120.617 124.186 -3.569 RESID 43 (L): HA 4.014 4.014 4.069 -0.055 RESID 43 (L): CA 59.245 59.245 58.802 0.443 RESID 43 (L): H 9.322 9.322 8.826 0.496 RESID 44 (Q): N 115.972 115.972 119.829 -3.857 RESID 44 (Q): HA 3.735 3.735 4.148 -0.413 RESID 44 (Q): CA 60.872 60.872 58.606 2.266 RESID 44 (Q): CB 29.150 29.150 27.989 1.161 RESID 44 (Q): H 8.952 8.952 8.338 0.614 RESID 45 (L): N 119.443 119.443 119.957 -0.514 RESID 45 (L): HA 3.660 3.660 4.077 -0.416 RESID 45 (L): CA 54.862 54.862 57.564 -2.702 RESID 45 (L): H 8.129 8.129 7.873 0.256 RESID 46 (A): N 120.485 120.485 121.800 -1.315 RESID 46 (A): HA 4.060 4.060 4.078 -0.018 RESID 46 (A): CA 56.485 56.485 55.010 1.475 RESID 46 (A): CB 20.741 20.741 18.170 2.571 RESID 46 (A): H 8.531 8.531 9.046 -0.515 RESID 47 (L): N 116.554 116.554 118.561 -2.007 RESID 47 (L): HA 4.212 4.212 3.914 0.298 RESID 47 (L): CA 58.401 58.401 58.168 0.233 RESID 47 (L): H 8.761 8.761 8.654 0.107 RESID 48 (K): N 121.029 121.029 119.438 1.591 RESID 48 (K): HA 3.681 3.681 4.092 -0.411 RESID 48 (K): CA 60.727 60.727 59.104 1.623 RESID 48 (K): H 8.068 8.068 7.527 0.541 RESID 49 (I): N 120.454 120.454 120.503 -0.049 RESID 49 (I): HA 3.674 3.674 3.839 -0.165 RESID 49 (I): CA 68.102 68.102 65.247 2.855 RESID 49 (I): H 8.822 8.822 7.637 1.185 RESID 50 (A): N 120.394 120.394 123.880 -3.486 RESID 50 (A): HA 4.113 4.113 4.098 0.015 RESID 50 (A): CA 56.296 56.296 55.328 0.968 RESID 50 (A): CB 18.932 18.932 18.324 0.608 RESID 50 (A): H 8.217 8.217 9.084 -0.867 RESID 51 (Y): N 117.083 117.083 119.787 -2.704 RESID 51 (Y): HA 4.371 4.371 4.115 0.256 RESID 51 (Y): CA 62.296 62.296 62.163 0.133 RESID 51 (Y): H 8.187 8.187 8.277 -0.090 RESID 52 (Y): N 118.569 118.569 119.387 -0.818 RESID 52 (Y): HA 4.309 4.309 4.198 0.111 RESID 52 (Y): CA 63.752 63.752 61.029 2.723 RESID 52 (Y): H 9.091 9.091 7.889 1.202 RESID 53 (L): N 115.465 115.465 118.529 -3.064 RESID 53 (L): HA 4.582 4.582 4.210 0.372 RESID 53 (L): CA 55.136 55.136 55.643 -0.507 RESID 53 (L): H 8.443 8.443 8.585 -0.142 RESID 54 (N): N 122.105 122.105 114.887 7.218 RESID 54 (N): HA 4.450 4.450 4.257 0.193 RESID 54 (N): CA 54.655 54.655 54.748 -0.093 RESID 54 (N): CB 38.485 38.485 36.827 1.658 RESID 54 (N): H 8.099 8.099 7.522 0.577 RESID 55 (T): N 114.942 114.942 114.587 0.355 RESID 55 (T): HA 5.014 5.014 4.581 0.433 RESID 55 (T): CA 60.889 60.889 60.224 0.665 RESID 55 (T): CB 75.500 75.500 71.073 4.427 RESID 55 (T): H 8.277 8.277 8.054 0.223 RESID 56 (P): HA 4.579 4.579 4.509 0.070 RESID 56 (P): CA 63.276 63.276 62.859 0.417 RESID 56 (P): CB 32.235 32.235 32.609 -0.374 RESID 57 (L): HA 4.171 4.171 4.026 0.145 RESID 57 (L): CA 60.622 60.622 58.331 2.291 RESID 58 (E): N 123.079 123.079 116.854 6.225 RESID 58 (E): HA 4.762 4.762 4.137 0.625 RESID 58 (E): CA 59.809 59.809 59.682 0.127 RESID 58 (E): H 9.387 9.387 8.927 0.460 RESID 59 (D): N 117.677 117.677 119.666 -1.989 RESID 59 (D): HA 4.590 4.590 4.510 0.080 RESID 59 (D): CA 56.625 56.625 56.889 -0.264 RESID 59 (D): CB 40.891 40.891 40.929 -0.038 RESID 59 (D): H 8.035 8.035 8.290 -0.255 RESID 60 (I): N 119.506 119.506 115.109 4.397 RESID 60 (I): H 8.238 8.238 7.527 0.711 RESID 61 (F): N 115.913 115.913 122.311 -6.398 RESID 61 (F): H 8.548 8.548 8.796 -0.248 RESID 62 (Q): N 116.558 116.558 116.975 -0.417 RESID 62 (Q): H 8.808 8.808 8.788 0.020 RESID 63 (W): N 125.624 125.624 117.309 8.315 RESID 63 (W): H 9.515 9.515 7.538 1.977 RESID 64 (Q): N 127.215 127.215 114.205 13.010 RESID 64 (Q): CB 31.573 31.573 26.417 5.156 RESID 64 (Q): H 8.023 8.023 8.078 -0.055 RESID 65 (P): HA 4.710 4.710 4.246 0.464 RESID 65 (P): CA 62.800 62.800 64.557 -1.757 N HA C CA CB H RESID 3 (I): ----- 0.332 ----- 2.265 2.721 ----- RESID 4 (N): 3.679 ----- ----- ----- 1.717 2.047 RESID 6 (L): -3.323 -0.278 ----- 2.018 ----- 0.029 RESID 7 (K): -0.433 0.008 ----- 2.209 1.175 1.176 RESID 8 (L): -3.969 -0.111 ----- 0.599 1.768 0.169 RESID 9 (I): 0.225 0.212 ----- 0.287 1.183 0.604 RESID 10 (R): -0.859 -0.007 ----- 1.782 -1.086 0.511 RESID 11 (E): -1.765 0.148 ----- 1.423 0.756 0.453 RESID 12 (K): 3.304 0.105 ----- 1.854 0.557 0.795 RESID 13 (K): 0.236 0.019 ----- -0.213 -1.198 0.263 RESID 14 (K): 0.272 0.112 ----- 1.683 -0.163 0.340 RESID 15 (I): -2.817 0.504 ----- -0.704 2.427 0.020 RESID 16 (S): 1.750 0.092 ----- -0.672 ----- 0.915 RESID 17 (Q): -0.899 -0.138 ----- 2.996 1.101 0.602 RESID 18 (S): -2.075 ----- ----- ----- ----- 0.681 RESID 19 (E): 3.634 0.052 ----- -0.231 1.052 -0.139 RESID 20 (L): 3.688 -0.367 ----- 1.812 ----- 0.958 RESID 21 (A): -1.850 -0.357 ----- 0.340 -0.711 0.559 RESID 22 (A): -3.351 0.215 ----- 1.138 -0.019 0.175 RESID 23 (L): 0.465 0.087 ----- 1.356 ----- 0.056 RESID 24 (L): 1.299 0.003 ----- 0.918 ----- -0.011 RESID 25 (E): 0.158 0.029 ----- 0.826 -0.297 -0.064 RESID 26 (V): -2.865 0.312 ----- -1.174 ----- 0.628 RESID 27 (S): -3.188 ----- ----- ----- -0.787 0.380 RESID 28 (R): -12.082 -0.116 ----- 0.584 -0.177 -0.730 RESID 29 (Q): 0.243 0.204 ----- 0.946 1.126 0.017 RESID 30 (T): 2.396 0.426 ----- 2.915 -0.743 0.273 RESID 31 (I): -4.097 0.148 ----- -1.102 -1.054 -1.329 RESID 32 (N): -1.077 -0.079 ----- 1.415 1.918 -0.377 RESID 33 (G): 15.981 ----- ----- ----- ----- 0.229 RESID 34 (I): 0.453 0.566 ----- 2.150 1.405 0.052 RESID 35 (E): 0.913 0.210 ----- 1.906 0.403 -0.059 RESID 36 (K): -3.328 0.428 ----- -0.266 1.425 0.550 RESID 37 (N): 0.496 0.159 ----- 0.899 1.024 -0.244 RESID 38 (K): -3.897 -0.018 ----- -2.289 -0.695 0.199 RESID 39 (Y): 3.605 0.022 ----- 0.535 ----- -0.330 RESID 40 (N): 4.229 ----- ----- ----- -0.089 0.320 RESID 41 (P): ----- -0.549 ----- -0.185 0.233 ----- RESID 42 (S): 7.882 0.221 ----- -0.663 ----- -0.298 RESID 43 (L): -3.569 -0.055 ----- 0.443 ----- 0.496 RESID 44 (Q): -3.857 -0.413 ----- 2.266 1.161 0.614 RESID 45 (L): -0.514 -0.416 ----- -2.702 ----- 0.256 RESID 46 (A): -1.315 -0.018 ----- 1.475 2.571 -0.515 RESID 47 (L): -2.007 0.298 ----- 0.233 ----- 0.107 RESID 48 (K): 1.591 -0.411 ----- 1.623 ----- 0.541 RESID 49 (I): -0.049 -0.165 ----- 2.855 ----- 1.185 RESID 50 (A): -3.486 0.015 ----- 0.968 0.608 -0.867 RESID 51 (Y): -2.704 0.256 ----- 0.133 ----- -0.090 RESID 52 (Y): -0.818 0.111 ----- 2.723 ----- 1.202 RESID 53 (L): -3.064 0.372 ----- -0.507 ----- -0.142 RESID 54 (N): 7.218 0.193 ----- -0.093 1.658 0.577 RESID 55 (T): 0.355 0.433 ----- 0.665 4.427 0.223 RESID 56 (P): ----- 0.070 ----- 0.417 -0.374 ----- RESID 57 (L): ----- 0.145 ----- 2.291 ----- ----- RESID 58 (E): 6.225 0.625 ----- 0.127 ----- 0.460 RESID 59 (D): -1.989 0.080 ----- -0.264 -0.038 -0.255 RESID 60 (I): 4.397 ----- ----- ----- ----- 0.711 RESID 61 (F): -6.398 ----- ----- ----- ----- -0.248 RESID 62 (Q): -0.417 ----- ----- ----- ----- 0.020 RESID 63 (W): 8.315 ----- ----- ----- ----- 1.977 RESID 64 (Q): 13.010 ----- ----- ----- 5.156 -0.055 RESID 65 (P): ----- 0.464 ----- -1.757 ----- ----- DATA CS_STAT_INFO N RMS: 4.444 ppm Count: 58 Average Difference: -0.286 +/- 4.473 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 52 Average Difference: -0.080 +/- 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: 1.499 ppm Count: 52 Average Difference: -0.736 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 1.636 ppm Count: 38 Average Difference: -0.837 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 58 Average Difference: -0.286 +/- 0.596 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 117.029 5.994 RESID 2 (I): CB 39.932 39.932 37.082 2.850 RESID 2 (I): H 9.199 9.199 8.162 1.037 RESID 3 (I): HA 4.499 4.499 4.378 0.121 RESID 3 (I): CA 60.783 60.783 59.958 0.825 RESID 3 (I): CB 39.555 39.555 37.029 2.526 RESID 4 (N): N 124.021 124.021 125.234 -1.213 RESID 4 (N): CB 40.713 40.713 40.931 -0.218 RESID 4 (N): H 9.123 9.123 8.500 0.623 RESID 6 (L): N 120.649 120.649 122.272 -1.623 RESID 6 (L): HA 3.784 3.784 4.259 -0.475 RESID 6 (L): CA 60.599 60.599 58.159 2.440 RESID 6 (L): H 8.602 8.602 8.789 -0.187 RESID 7 (K): N 118.177 118.177 118.644 -0.467 RESID 7 (K): HA 3.932 3.932 3.959 -0.027 RESID 7 (K): CA 61.306 61.306 59.360 1.946 RESID 7 (K): CB 32.434 32.434 31.681 0.753 RESID 7 (K): H 8.972 8.972 8.031 0.941 RESID 8 (L): N 116.322 116.322 120.432 -4.110 RESID 8 (L): HA 4.190 4.190 4.334 -0.144 RESID 8 (L): CA 58.290 58.290 57.853 0.437 RESID 8 (L): CB 42.759 42.759 41.182 1.577 RESID 8 (L): H 7.743 7.743 7.450 0.293 RESID 9 (I): N 119.138 119.138 119.802 -0.664 RESID 9 (I): HA 3.914 3.914 3.695 0.219 RESID 9 (I): CA 63.858 63.858 63.923 -0.065 RESID 9 (I): CB 37.684 37.684 36.569 1.115 RESID 9 (I): H 8.239 8.239 7.843 0.396 RESID 10 (R): N 120.186 120.186 121.031 -0.845 RESID 10 (R): HA 3.890 3.890 3.939 -0.049 RESID 10 (R): CA 61.668 61.668 59.797 1.871 RESID 10 (R): CB 29.394 29.394 30.304 -0.910 RESID 10 (R): H 9.291 9.291 8.852 0.439 RESID 11 (E): N 115.814 115.814 117.233 -1.419 RESID 11 (E): HA 4.201 4.201 4.124 0.077 RESID 11 (E): CA 60.286 60.286 58.954 1.332 RESID 11 (E): CB 29.814 29.814 28.826 0.988 RESID 11 (E): H 8.732 8.732 8.004 0.728 RESID 12 (K): N 122.969 122.969 118.822 4.147 RESID 12 (K): HA 4.223 4.223 4.109 0.114 RESID 12 (K): CA 60.217 60.217 58.336 1.881 RESID 12 (K): CB 32.898 32.898 32.243 0.655 RESID 12 (K): H 8.275 8.275 7.693 0.582 RESID 13 (K): N 116.324 116.324 114.739 1.585 RESID 13 (K): HA 4.312 4.312 4.373 -0.061 RESID 13 (K): CA 55.931 55.931 55.885 0.047 RESID 13 (K): CB 31.753 31.753 32.609 -0.856 RESID 13 (K): H 7.800 7.800 7.552 0.248 RESID 14 (K): N 115.342 115.342 114.604 0.738 RESID 14 (K): HA 4.045 4.045 3.924 0.121 RESID 14 (K): CA 58.054 58.054 56.652 1.402 RESID 14 (K): CB 29.048 29.048 29.224 -0.176 RESID 14 (K): H 8.090 8.090 7.360 0.730 RESID 15 (I): N 118.356 118.356 120.746 -2.390 RESID 15 (I): HA 4.634 4.634 4.021 0.613 RESID 15 (I): CA 60.680 60.680 60.814 -0.134 RESID 15 (I): CB 41.559 41.559 38.317 3.242 RESID 15 (I): H 7.593 7.593 7.621 -0.028 RESID 16 (S): N 125.139 125.139 122.224 2.915 RESID 16 (S): HA 4.571 4.571 4.533 0.038 RESID 16 (S): CA 57.781 57.781 58.258 -0.477 RESID 16 (S): H 9.500 9.500 8.458 1.042 RESID 17 (Q): N 120.188 120.188 124.127 -3.939 RESID 17 (Q): HA 3.879 3.879 3.958 -0.079 RESID 17 (Q): CA 62.662 62.662 59.757 2.905 RESID 17 (Q): CB 29.744 29.744 28.337 1.407 RESID 17 (Q): H 9.575 9.575 9.023 0.552 RESID 18 (S): N 113.031 113.031 114.019 -0.988 RESID 18 (S): H 9.031 9.031 8.529 0.502 RESID 19 (E): N 124.044 124.044 122.383 1.661 RESID 19 (E): HA 4.182 4.182 4.106 0.076 RESID 19 (E): CA 59.409 59.409 58.992 0.417 RESID 19 (E): CB 30.439 30.439 29.851 0.588 RESID 19 (E): H 8.381 8.381 7.824 0.557 RESID 20 (L): N 120.001 120.001 116.469 3.532 RESID 20 (L): HA 4.099 4.099 4.392 -0.293 RESID 20 (L): CA 58.450 58.450 57.412 1.038 RESID 20 (L): H 8.340 8.340 7.410 0.930 RESID 21 (A): N 119.822 119.822 121.311 -1.489 RESID 21 (A): HA 3.596 3.596 3.987 -0.391 RESID 21 (A): CA 54.808 54.808 54.907 -0.099 RESID 21 (A): CB 17.756 17.756 18.029 -0.273 RESID 21 (A): H 8.632 8.632 8.728 -0.096 RESID 22 (A): N 117.186 117.186 120.630 -3.444 RESID 22 (A): HA 4.282 4.282 4.031 0.251 RESID 22 (A): CA 55.532 55.532 54.474 1.058 RESID 22 (A): CB 18.553 18.553 18.332 0.221 RESID 22 (A): H 7.847 7.847 7.647 0.200 RESID 23 (L): N 118.505 118.505 117.176 1.329 RESID 23 (L): HA 4.051 4.051 3.974 0.077 RESID 23 (L): CA 58.127 58.127 56.731 1.396 RESID 23 (L): H 7.546 7.546 8.039 -0.493 RESID 24 (L): N 114.492 114.492 113.691 0.801 RESID 24 (L): HA 4.286 4.286 4.135 0.151 RESID 24 (L): CA 55.694 55.694 56.011 -0.317 RESID 24 (L): H 7.450 7.450 7.315 0.135 RESID 25 (E): N 114.844 114.844 113.949 0.895 RESID 25 (E): HA 4.046 4.046 3.955 0.091 RESID 25 (E): CA 58.233 58.233 57.208 1.026 RESID 25 (E): CB 27.893 27.893 27.721 0.172 RESID 25 (E): H 8.045 8.045 8.068 -0.023 RESID 26 (V): N 109.674 109.674 112.681 -3.007 RESID 26 (V): HA 4.770 4.770 4.393 0.377 RESID 26 (V): CA 58.343 58.343 59.535 -1.192 RESID 26 (V): H 8.012 8.012 7.492 0.520 RESID 27 (S): N 114.352 114.352 117.661 -3.309 RESID 27 (S): CB 63.110 63.110 64.025 -0.915 RESID 27 (S): H 8.672 8.672 8.459 0.213 RESID 28 (R): N 115.247 115.247 126.149 -10.902 RESID 28 (R): HA 3.759 3.759 4.088 -0.329 RESID 28 (R): CA 60.758 60.758 59.464 1.294 RESID 28 (R): CB 29.950 29.950 30.319 -0.369 RESID 28 (R): H 8.263 8.263 8.825 -0.562 RESID 29 (Q): N 117.283 117.283 116.402 0.881 RESID 29 (Q): HA 4.199 4.199 4.109 0.090 RESID 29 (Q): CA 60.013 60.013 59.120 0.893 RESID 29 (Q): CB 28.468 28.468 28.225 0.243 RESID 29 (Q): H 8.866 8.866 8.647 0.219 RESID 30 (T): N 119.955 119.955 112.228 7.727 RESID 30 (T): HA 4.454 4.454 4.057 0.397 RESID 30 (T): CA 68.781 68.781 65.129 3.652 RESID 30 (T): CB 67.567 67.567 68.051 -0.484 RESID 30 (T): H 8.168 8.168 8.062 0.106 RESID 31 (I): N 118.777 118.777 123.280 -4.503 RESID 31 (I): HA 3.799 3.799 3.583 0.216 RESID 31 (I): CA 61.929 61.929 64.124 -2.195 RESID 31 (I): CB 35.977 35.977 37.318 -1.341 RESID 31 (I): H 7.159 7.159 7.512 -0.353 RESID 32 (N): N 118.007 118.007 117.592 0.415 RESID 32 (N): HA 4.371 4.371 4.438 -0.067 RESID 32 (N): CA 58.052 58.052 55.757 2.295 RESID 32 (N): CB 40.081 40.081 37.334 2.748 RESID 32 (N): H 8.692 8.692 7.854 0.838 RESID 33 (G): N 124.878 124.878 109.211 15.667 RESID 33 (G): H 8.688 8.688 7.512 1.176 RESID 34 (I): N 122.256 122.256 123.388 -1.132 RESID 34 (I): HA 4.312 4.312 3.549 0.763 RESID 34 (I): CA 65.454 65.454 64.498 0.956 RESID 34 (I): CB 39.186 39.186 37.425 1.761 RESID 34 (I): H 8.244 8.244 8.695 -0.451 RESID 35 (E): N 120.621 120.621 121.083 -0.462 RESID 35 (E): HA 4.314 4.314 3.984 0.330 RESID 35 (E): CA 60.592 60.592 58.737 1.855 RESID 35 (E): CB 29.752 29.752 29.597 0.155 RESID 35 (E): H 8.646 8.646 8.203 0.443 RESID 36 (K): N 115.927 115.927 119.886 -3.959 RESID 36 (K): HA 4.603 4.603 4.144 0.459 RESID 36 (K): CA 56.284 56.284 56.078 0.206 RESID 36 (K): CB 32.839 32.839 31.073 1.766 RESID 36 (K): H 8.125 8.125 7.845 0.280 RESID 37 (N): N 114.474 114.474 117.674 -3.200 RESID 37 (N): HA 4.734 4.734 4.513 0.221 RESID 37 (N): CA 55.434 55.434 54.622 0.812 RESID 37 (N): CB 37.804 37.804 37.250 0.554 RESID 37 (N): H 8.238 8.238 8.799 -0.561 RESID 38 (K): N 115.022 115.022 117.143 -2.121 RESID 38 (K): HA 4.464 4.464 4.545 -0.081 RESID 38 (K): CA 56.614 56.614 57.635 -1.021 RESID 38 (K): CB 34.086 34.086 34.521 -0.435 RESID 38 (K): H 8.761 8.761 8.394 0.367 RESID 39 (Y): N 117.018 117.018 113.909 3.109 RESID 39 (Y): HA 4.710 4.710 4.630 0.080 RESID 39 (Y): CA 56.377 56.377 56.644 -0.267 RESID 39 (Y): H 7.098 7.098 8.038 -0.940 RESID 40 (N): N 123.636 123.636 120.962 2.674 RESID 40 (N): CB 39.376 39.376 39.178 0.198 RESID 40 (N): H 8.904 8.904 8.525 0.379 RESID 41 (P): HA 3.890 3.890 4.527 -0.637 RESID 41 (P): CA 63.470 63.470 63.837 -0.367 RESID 41 (P): CB 32.461 32.461 31.926 0.535 RESID 42 (S): N 125.765 125.765 118.477 7.288 RESID 42 (S): HA 4.571 4.571 4.454 0.117 RESID 42 (S): CA 58.198 58.198 58.004 0.194 RESID 42 (S): H 8.107 8.107 8.391 -0.284 RESID 43 (L): N 120.617 120.617 125.092 -4.475 RESID 43 (L): HA 4.014 4.014 3.924 0.090 RESID 43 (L): CA 59.245 59.245 59.008 0.237 RESID 43 (L): H 9.322 9.322 8.811 0.511 RESID 44 (Q): N 115.972 115.972 118.395 -2.423 RESID 44 (Q): HA 3.735 3.735 4.050 -0.315 RESID 44 (Q): CA 60.872 60.872 58.671 2.201 RESID 44 (Q): CB 29.150 29.150 27.629 1.521 RESID 44 (Q): H 8.952 8.952 8.347 0.605 RESID 45 (L): N 119.443 119.443 120.197 -0.754 RESID 45 (L): HA 3.660 3.660 4.118 -0.458 RESID 45 (L): CA 54.862 54.862 57.314 -2.452 RESID 45 (L): H 8.129 8.129 7.792 0.337 RESID 46 (A): N 120.485 120.485 121.499 -1.014 RESID 46 (A): HA 4.060 4.060 4.099 -0.039 RESID 46 (A): CA 56.485 56.485 54.947 1.538 RESID 46 (A): CB 20.741 20.741 18.170 2.571 RESID 46 (A): H 8.531 8.531 8.966 -0.435 RESID 47 (L): N 116.554 116.554 119.873 -3.319 RESID 47 (L): HA 4.212 4.212 4.046 0.166 RESID 47 (L): CA 58.401 58.401 58.545 -0.145 RESID 47 (L): H 8.761 8.761 8.592 0.169 RESID 48 (K): N 121.029 121.029 119.157 1.872 RESID 48 (K): HA 3.681 3.681 4.118 -0.437 RESID 48 (K): CA 60.727 60.727 60.057 0.670 RESID 48 (K): H 8.068 8.068 7.618 0.450 RESID 49 (I): N 120.454 120.454 119.957 0.497 RESID 49 (I): HA 3.674 3.674 3.926 -0.252 RESID 49 (I): CA 68.102 68.102 64.257 3.845 RESID 49 (I): H 8.822 8.822 7.461 1.361 RESID 50 (A): N 120.394 120.394 123.013 -2.619 RESID 50 (A): HA 4.113 4.113 4.044 0.069 RESID 50 (A): CA 56.296 56.296 55.370 0.926 RESID 50 (A): CB 18.932 18.932 17.709 1.224 RESID 50 (A): H 8.217 8.217 8.943 -0.726 RESID 51 (Y): N 117.083 117.083 120.436 -3.353 RESID 51 (Y): HA 4.371 4.371 4.041 0.330 RESID 51 (Y): CA 62.296 62.296 62.351 -0.055 RESID 51 (Y): H 8.187 8.187 8.917 -0.730 RESID 52 (Y): N 118.569 118.569 117.344 1.225 RESID 52 (Y): HA 4.309 4.309 4.234 0.075 RESID 52 (Y): CA 63.752 63.752 61.778 1.974 RESID 52 (Y): H 9.091 9.091 8.438 0.653 RESID 53 (L): N 115.465 115.465 118.200 -2.735 RESID 53 (L): HA 4.582 4.582 4.183 0.399 RESID 53 (L): CA 55.136 55.136 55.418 -0.282 RESID 53 (L): H 8.443 8.443 8.496 -0.053 RESID 54 (N): N 122.105 122.105 115.129 6.976 RESID 54 (N): HA 4.450 4.450 4.265 0.185 RESID 54 (N): CA 54.655 54.655 54.783 -0.128 RESID 54 (N): CB 38.485 38.485 36.727 1.758 RESID 54 (N): H 8.099 8.099 7.666 0.433 RESID 55 (T): N 114.942 114.942 115.506 -0.564 RESID 55 (T): HA 5.014 5.014 4.675 0.339 RESID 55 (T): CA 60.889 60.889 59.169 1.720 RESID 55 (T): CB 75.500 75.500 71.064 4.436 RESID 55 (T): H 8.277 8.277 8.288 -0.011 RESID 56 (P): HA 4.579 4.579 4.603 -0.024 RESID 56 (P): CA 63.276 63.276 62.455 0.821 RESID 56 (P): CB 32.235 32.235 32.521 -0.286 RESID 57 (L): HA 4.171 4.171 4.087 0.084 RESID 57 (L): CA 60.622 60.622 58.576 2.046 RESID 58 (E): N 123.079 123.079 118.707 4.372 RESID 58 (E): HA 4.762 4.762 4.074 0.688 RESID 58 (E): CA 59.809 59.809 58.662 1.147 RESID 58 (E): H 9.387 9.387 8.629 0.758 RESID 59 (D): N 117.677 117.677 118.534 -0.857 RESID 59 (D): HA 4.590 4.590 4.427 0.163 RESID 59 (D): CA 56.625 56.625 56.080 0.545 RESID 59 (D): CB 40.891 40.891 40.717 0.174 RESID 59 (D): H 8.035 8.035 8.083 -0.048 RESID 60 (I): N 119.506 119.506 114.037 5.469 RESID 60 (I): H 8.238 8.238 7.310 0.928 RESID 61 (F): N 115.913 115.913 123.210 -7.297 RESID 61 (F): H 8.548 8.548 8.085 0.463 RESID 62 (Q): N 116.558 116.558 118.217 -1.659 RESID 62 (Q): H 8.808 8.808 7.575 1.233 RESID 63 (W): N 125.624 125.624 121.030 4.594 RESID 63 (W): H 9.515 9.515 7.387 2.128 RESID 64 (Q): N 127.215 127.215 123.227 3.988 RESID 64 (Q): CB 31.573 31.573 27.967 3.606 RESID 64 (Q): H 8.023 8.023 8.015 0.008 RESID 65 (P): HA 4.710 4.710 4.291 0.419 RESID 65 (P): CA 62.800 62.800 64.296 -1.496 N HA C CA CB H RESID 3 (I): ----- 0.121 ----- 0.825 2.526 ----- RESID 4 (N): -1.213 ----- ----- ----- -0.218 0.623 RESID 6 (L): -1.623 -0.475 ----- 2.440 ----- -0.187 RESID 7 (K): -0.467 -0.027 ----- 1.946 0.753 0.941 RESID 8 (L): -4.110 -0.144 ----- 0.437 1.577 0.293 RESID 9 (I): -0.664 0.219 ----- -0.065 1.115 0.396 RESID 10 (R): -0.845 -0.049 ----- 1.871 -0.910 0.439 RESID 11 (E): -1.419 0.077 ----- 1.332 0.988 0.728 RESID 12 (K): 4.147 0.114 ----- 1.881 0.655 0.582 RESID 13 (K): 1.585 -0.061 ----- 0.047 -0.856 0.248 RESID 14 (K): 0.738 0.121 ----- 1.402 -0.176 0.730 RESID 15 (I): -2.390 0.613 ----- -0.134 3.242 -0.028 RESID 16 (S): 2.915 0.038 ----- -0.477 ----- 1.042 RESID 17 (Q): -3.939 -0.079 ----- 2.905 1.407 0.552 RESID 18 (S): -0.988 ----- ----- ----- ----- 0.502 RESID 19 (E): 1.661 0.076 ----- 0.417 0.588 0.557 RESID 20 (L): 3.532 -0.293 ----- 1.038 ----- 0.930 RESID 21 (A): -1.489 -0.391 ----- -0.099 -0.273 -0.096 RESID 22 (A): -3.444 0.251 ----- 1.058 0.221 0.200 RESID 23 (L): 1.329 0.077 ----- 1.396 ----- -0.493 RESID 24 (L): 0.801 0.151 ----- -0.317 ----- 0.135 RESID 25 (E): 0.895 0.091 ----- 1.026 0.172 -0.023 RESID 26 (V): -3.007 0.377 ----- -1.192 ----- 0.520 RESID 27 (S): -3.309 ----- ----- ----- -0.915 0.213 RESID 28 (R): -10.902 -0.329 ----- 1.294 -0.369 -0.562 RESID 29 (Q): 0.881 0.090 ----- 0.893 0.243 0.219 RESID 30 (T): 7.727 0.397 ----- 3.652 -0.484 0.106 RESID 31 (I): -4.503 0.216 ----- -2.195 -1.341 -0.353 RESID 32 (N): 0.415 -0.067 ----- 2.295 2.748 0.838 RESID 33 (G): 15.667 ----- ----- ----- ----- 1.176 RESID 34 (I): -1.132 0.763 ----- 0.956 1.761 -0.451 RESID 35 (E): -0.462 0.330 ----- 1.855 0.155 0.443 RESID 36 (K): -3.959 0.459 ----- 0.206 1.766 0.280 RESID 37 (N): -3.200 0.221 ----- 0.812 0.554 -0.561 RESID 38 (K): -2.121 -0.081 ----- -1.021 -0.435 0.367 RESID 39 (Y): 3.109 0.080 ----- -0.267 ----- -0.940 RESID 40 (N): 2.674 ----- ----- ----- 0.198 0.379 RESID 41 (P): ----- -0.637 ----- -0.367 0.535 ----- RESID 42 (S): 7.288 0.117 ----- 0.194 ----- -0.284 RESID 43 (L): -4.475 0.090 ----- 0.237 ----- 0.511 RESID 44 (Q): -2.423 -0.315 ----- 2.201 1.521 0.605 RESID 45 (L): -0.754 -0.458 ----- -2.452 ----- 0.337 RESID 46 (A): -1.014 -0.039 ----- 1.538 2.571 -0.435 RESID 47 (L): -3.319 0.166 ----- -0.145 ----- 0.169 RESID 48 (K): 1.872 -0.437 ----- 0.670 ----- 0.450 RESID 49 (I): 0.497 -0.252 ----- 3.845 ----- 1.361 RESID 50 (A): -2.619 0.069 ----- 0.926 1.224 -0.726 RESID 51 (Y): -3.353 0.330 ----- -0.055 ----- -0.730 RESID 52 (Y): 1.225 0.075 ----- 1.974 ----- 0.653 RESID 53 (L): -2.735 0.399 ----- -0.282 ----- -0.053 RESID 54 (N): 6.976 0.185 ----- -0.128 1.758 0.433 RESID 55 (T): -0.564 0.339 ----- 1.720 4.436 -0.011 RESID 56 (P): ----- -0.024 ----- 0.821 -0.286 ----- RESID 57 (L): ----- 0.084 ----- 2.046 ----- ----- RESID 58 (E): 4.372 0.688 ----- 1.147 ----- 0.758 RESID 59 (D): -0.857 0.163 ----- 0.545 0.174 -0.048 RESID 60 (I): 5.469 ----- ----- ----- ----- 0.928 RESID 61 (F): -7.297 ----- ----- ----- ----- 0.463 RESID 62 (Q): -1.659 ----- ----- ----- ----- 1.233 RESID 63 (W): 4.594 ----- ----- ----- ----- 2.128 RESID 64 (Q): 3.988 ----- ----- ----- 3.606 0.008 RESID 65 (P): ----- 0.419 ----- -1.496 ----- ----- DATA CS_STAT_INFO N RMS: 4.094 ppm Count: 58 Average Difference: -0.071 +/- 4.129 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 52 Average Difference: -0.074 +/- 0.292 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: 1.482 ppm Count: 52 Average Difference: -0.753 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.613 ppm Count: 38 Average Difference: -0.871 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 58 Average Difference: -0.320 +/- 0.575 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.023 123.023 117.943 5.080 RESID 2 (I): CB 39.932 39.932 37.150 2.783 RESID 2 (I): H 9.199 9.199 8.057 1.142 RESID 3 (I): HA 4.499 4.499 3.871 0.628 RESID 3 (I): CA 60.783 60.783 62.724 -1.941 RESID 3 (I): CB 39.555 39.555 38.315 1.240 RESID 4 (N): N 124.021 124.021 114.376 9.645 RESID 4 (N): CB 40.713 40.713 38.737 1.976 RESID 4 (N): H 9.123 9.123 8.272 0.851 RESID 6 (L): N 120.649 120.649 122.859 -2.210 RESID 6 (L): HA 3.784 3.784 4.156 -0.372 RESID 6 (L): CA 60.599 60.599 58.044 2.555 RESID 6 (L): H 8.602 8.602 8.922 -0.320 RESID 7 (K): N 118.177 118.177 118.867 -0.690 RESID 7 (K): HA 3.932 3.932 4.020 -0.088 RESID 7 (K): CA 61.306 61.306 58.803 2.503 RESID 7 (K): CB 32.434 32.434 30.901 1.533 RESID 7 (K): H 8.972 8.972 7.843 1.129 RESID 8 (L): N 116.322 116.322 119.809 -3.487 RESID 8 (L): HA 4.190 4.190 4.112 0.078 RESID 8 (L): CA 58.290 58.290 57.602 0.688 RESID 8 (L): CB 42.759 42.759 40.507 2.252 RESID 8 (L): H 7.743 7.743 7.850 -0.107 RESID 9 (I): N 119.138 119.138 118.727 0.411 RESID 9 (I): HA 3.914 3.914 3.666 0.248 RESID 9 (I): CA 63.858 63.858 63.610 0.248 RESID 9 (I): CB 37.684 37.684 36.507 1.177 RESID 9 (I): H 8.239 8.239 8.431 -0.192 RESID 10 (R): N 120.186 120.186 120.877 -0.691 RESID 10 (R): HA 3.890 3.890 3.880 0.010 RESID 10 (R): CA 61.668 61.668 60.047 1.621 RESID 10 (R): CB 29.394 29.394 30.434 -1.040 RESID 10 (R): H 9.291 9.291 8.488 0.803 RESID 11 (E): N 115.814 115.814 117.837 -2.023 RESID 11 (E): HA 4.201 4.201 4.149 0.052 RESID 11 (E): CA 60.286 60.286 58.727 1.559 RESID 11 (E): CB 29.814 29.814 29.143 0.671 RESID 11 (E): H 8.732 8.732 8.134 0.598 RESID 12 (K): N 122.969 122.969 120.873 2.096 RESID 12 (K): HA 4.223 4.223 4.131 0.092 RESID 12 (K): CA 60.217 60.217 58.541 1.676 RESID 12 (K): CB 32.898 32.898 32.184 0.714 RESID 12 (K): H 8.275 8.275 7.651 0.624 RESID 13 (K): N 116.324 116.324 115.818 0.506 RESID 13 (K): HA 4.312 4.312 4.339 -0.027 RESID 13 (K): CA 55.931 55.931 55.798 0.133 RESID 13 (K): CB 31.753 31.753 32.559 -0.806 RESID 13 (K): H 7.800 7.800 7.509 0.291 RESID 14 (K): N 115.342 115.342 116.615 -1.273 RESID 14 (K): HA 4.045 4.045 3.979 0.066 RESID 14 (K): CA 58.054 58.054 56.602 1.452 RESID 14 (K): CB 29.048 29.048 29.181 -0.133 RESID 14 (K): H 8.090 8.090 8.145 -0.055 RESID 15 (I): N 118.356 118.356 120.794 -2.438 RESID 15 (I): HA 4.634 4.634 4.304 0.330 RESID 15 (I): CA 60.680 60.680 60.052 0.628 RESID 15 (I): CB 41.559 41.559 40.884 0.675 RESID 15 (I): H 7.593 7.593 7.867 -0.274 RESID 16 (S): N 125.139 125.139 122.270 2.869 RESID 16 (S): HA 4.571 4.571 4.574 -0.003 RESID 16 (S): CA 57.781 57.781 57.264 0.517 RESID 16 (S): H 9.500 9.500 8.093 1.407 RESID 17 (Q): N 120.188 120.188 121.171 -0.983 RESID 17 (Q): HA 3.879 3.879 4.047 -0.168 RESID 17 (Q): CA 62.662 62.662 59.567 3.095 RESID 17 (Q): CB 29.744 29.744 27.884 1.860 RESID 17 (Q): H 9.575 9.575 9.004 0.571 RESID 18 (S): N 113.031 113.031 115.045 -2.014 RESID 18 (S): H 9.031 9.031 8.552 0.479 RESID 19 (E): N 124.044 124.044 121.197 2.847 RESID 19 (E): HA 4.182 4.182 4.123 0.059 RESID 19 (E): CA 59.409 59.409 59.181 0.228 RESID 19 (E): CB 30.439 30.439 29.360 1.079 RESID 19 (E): H 8.381 8.381 7.752 0.629 RESID 20 (L): N 120.001 120.001 120.667 -0.666 RESID 20 (L): HA 4.099 4.099 4.106 -0.007 RESID 20 (L): CA 58.450 58.450 57.689 0.761 RESID 20 (L): H 8.340 8.340 8.066 0.274 RESID 21 (A): N 119.822 119.822 119.098 0.724 RESID 21 (A): HA 3.596 3.596 4.071 -0.475 RESID 21 (A): CA 54.808 54.808 54.231 0.577 RESID 21 (A): CB 17.756 17.756 18.770 -1.014 RESID 21 (A): H 8.632 8.632 8.573 0.059 RESID 22 (A): N 117.186 117.186 122.036 -4.850 RESID 22 (A): HA 4.282 4.282 4.020 0.262 RESID 22 (A): CA 55.532 55.532 54.761 0.771 RESID 22 (A): CB 18.553 18.553 18.513 0.040 RESID 22 (A): H 7.847 7.847 7.468 0.379 RESID 23 (L): N 118.505 118.505 117.552 0.953 RESID 23 (L): HA 4.051 4.051 3.924 0.127 RESID 23 (L): CA 58.127 58.127 55.894 2.233 RESID 23 (L): H 7.546 7.546 8.109 -0.563 RESID 24 (L): N 114.492 114.492 112.409 2.083 RESID 24 (L): HA 4.286 4.286 4.333 -0.047 RESID 24 (L): CA 55.694 55.694 54.871 0.823 RESID 24 (L): H 7.450 7.450 7.528 -0.078 RESID 25 (E): N 114.844 114.844 114.495 0.349 RESID 25 (E): HA 4.046 4.046 3.893 0.153 RESID 25 (E): CA 58.233 58.233 57.425 0.808 RESID 25 (E): CB 27.893 27.893 27.592 0.301 RESID 25 (E): H 8.045 8.045 8.160 -0.115 RESID 26 (V): N 109.674 109.674 112.361 -2.687 RESID 26 (V): HA 4.770 4.770 4.457 0.313 RESID 26 (V): CA 58.343 58.343 59.223 -0.880 RESID 26 (V): H 8.012 8.012 7.337 0.675 RESID 27 (S): N 114.352 114.352 116.794 -2.442 RESID 27 (S): CB 63.110 63.110 64.008 -0.898 RESID 27 (S): H 8.672 8.672 8.242 0.430 RESID 28 (R): N 115.247 115.247 126.768 -11.521 RESID 28 (R): HA 3.759 3.759 3.928 -0.169 RESID 28 (R): CA 60.758 60.758 59.987 0.771 RESID 28 (R): CB 29.950 29.950 30.074 -0.124 RESID 28 (R): H 8.263 8.263 8.914 -0.651 RESID 29 (Q): N 117.283 117.283 116.856 0.427 RESID 29 (Q): HA 4.199 4.199 4.094 0.105 RESID 29 (Q): CA 60.013 60.013 59.111 0.902 RESID 29 (Q): CB 28.468 28.468 27.559 0.909 RESID 29 (Q): H 8.866 8.866 8.896 -0.030 RESID 30 (T): N 119.955 119.955 115.772 4.183 RESID 30 (T): HA 4.454 4.454 4.049 0.405 RESID 30 (T): CA 68.781 68.781 65.186 3.595 RESID 30 (T): CB 67.567 67.567 68.311 -0.744 RESID 30 (T): H 8.168 8.168 7.320 0.848 RESID 31 (I): N 118.777 118.777 123.281 -4.504 RESID 31 (I): HA 3.799 3.799 3.735 0.064 RESID 31 (I): CA 61.929 61.929 63.865 -1.936 RESID 31 (I): CB 35.977 35.977 37.922 -1.945 RESID 31 (I): H 7.159 7.159 7.695 -0.536 RESID 32 (N): N 118.007 118.007 118.713 -0.706 RESID 32 (N): HA 4.371 4.371 4.495 -0.124 RESID 32 (N): CA 58.052 58.052 56.330 1.722 RESID 32 (N): CB 40.081 40.081 38.157 1.924 RESID 32 (N): H 8.692 8.692 8.964 -0.272 RESID 33 (G): N 124.878 124.878 108.430 16.448 RESID 33 (G): H 8.688 8.688 8.238 0.450 RESID 34 (I): N 122.256 122.256 121.642 0.614 RESID 34 (I): HA 4.312 4.312 3.870 0.442 RESID 34 (I): CA 65.454 65.454 63.478 1.976 RESID 34 (I): CB 39.186 39.186 38.088 1.098 RESID 34 (I): H 8.244 8.244 8.444 -0.200 RESID 35 (E): N 120.621 120.621 120.071 0.550 RESID 35 (E): HA 4.314 4.314 4.368 -0.054 RESID 35 (E): CA 60.592 60.592 59.045 1.546 RESID 35 (E): CB 29.752 29.752 29.630 0.122 RESID 35 (E): H 8.646 8.646 8.778 -0.132 RESID 36 (K): N 115.927 115.927 118.884 -2.957 RESID 36 (K): HA 4.603 4.603 4.241 0.362 RESID 36 (K): CA 56.284 56.284 56.092 0.192 RESID 36 (K): CB 32.839 32.839 31.128 1.711 RESID 36 (K): H 8.125 8.125 7.355 0.770 RESID 37 (N): N 114.474 114.474 115.814 -1.340 RESID 37 (N): HA 4.734 4.734 4.523 0.211 RESID 37 (N): CA 55.434 55.434 54.541 0.893 RESID 37 (N): CB 37.804 37.804 37.861 -0.057 RESID 37 (N): H 8.238 8.238 8.283 -0.045 RESID 38 (K): N 115.022 115.022 118.064 -3.042 RESID 38 (K): HA 4.464 4.464 4.144 0.320 RESID 38 (K): CA 56.614 56.614 58.595 -1.981 RESID 38 (K): CB 34.086 34.086 35.407 -1.321 RESID 38 (K): H 8.761 8.761 8.366 0.395 RESID 39 (Y): N 117.018 117.018 116.293 0.725 RESID 39 (Y): HA 4.710 4.710 4.679 0.031 RESID 39 (Y): CA 56.377 56.377 56.505 -0.128 RESID 39 (Y): H 7.098 7.098 7.659 -0.561 RESID 40 (N): N 123.636 123.636 118.605 5.031 RESID 40 (N): CB 39.376 39.376 39.830 -0.454 RESID 40 (N): H 8.904 8.904 8.639 0.265 RESID 41 (P): HA 3.890 3.890 4.451 -0.561 RESID 41 (P): CA 63.470 63.470 62.981 0.489 RESID 41 (P): CB 32.461 32.461 32.254 0.207 RESID 42 (S): N 125.765 125.765 117.759 8.006 RESID 42 (S): HA 4.571 4.571 4.307 0.264 RESID 42 (S): CA 58.198 58.198 59.194 -0.996 RESID 42 (S): H 8.107 8.107 8.301 -0.194 RESID 43 (L): N 120.617 120.617 126.769 -6.152 RESID 43 (L): HA 4.014 4.014 3.920 0.094 RESID 43 (L): CA 59.245 59.245 58.407 0.838 RESID 43 (L): H 9.322 9.322 8.854 0.468 RESID 44 (Q): N 115.972 115.972 117.595 -1.623 RESID 44 (Q): HA 3.735 3.735 4.041 -0.306 RESID 44 (Q): CA 60.872 60.872 58.667 2.205 RESID 44 (Q): CB 29.150 29.150 28.297 0.853 RESID 44 (Q): H 8.952 8.952 8.376 0.576 RESID 45 (L): N 119.443 119.443 115.917 3.526 RESID 45 (L): HA 3.660 3.660 4.458 -0.798 RESID 45 (L): CA 54.862 54.862 56.470 -1.608 RESID 45 (L): H 8.129 8.129 7.161 0.968 RESID 46 (A): N 120.485 120.485 123.335 -2.850 RESID 46 (A): HA 4.060 4.060 3.938 0.122 RESID 46 (A): CA 56.485 56.485 55.092 1.393 RESID 46 (A): CB 20.741 20.741 17.864 2.877 RESID 46 (A): H 8.531 8.531 8.860 -0.329 RESID 47 (L): N 116.554 116.554 117.677 -1.123 RESID 47 (L): HA 4.212 4.212 3.670 0.542 RESID 47 (L): CA 58.401 58.401 57.779 0.622 RESID 47 (L): H 8.761 8.761 7.682 1.079 RESID 48 (K): N 121.029 121.029 118.855 2.174 RESID 48 (K): HA 3.681 3.681 4.123 -0.442 RESID 48 (K): CA 60.727 60.727 58.952 1.775 RESID 48 (K): H 8.068 8.068 7.620 0.448 RESID 49 (I): N 120.454 120.454 120.448 0.006 RESID 49 (I): HA 3.674 3.674 3.908 -0.234 RESID 49 (I): CA 68.102 68.102 64.178 3.924 RESID 49 (I): H 8.822 8.822 7.654 1.168 RESID 50 (A): N 120.394 120.394 123.573 -3.179 RESID 50 (A): HA 4.113 4.113 3.850 0.263 RESID 50 (A): CA 56.296 56.296 55.636 0.660 RESID 50 (A): CB 18.932 18.932 17.624 1.308 RESID 50 (A): H 8.217 8.217 8.835 -0.618 RESID 51 (Y): N 117.083 117.083 117.432 -0.349 RESID 51 (Y): HA 4.371 4.371 4.073 0.298 RESID 51 (Y): CA 62.296 62.296 61.290 1.006 RESID 51 (Y): H 8.187 8.187 7.349 0.838 RESID 52 (Y): N 118.569 118.569 116.709 1.860 RESID 52 (Y): HA 4.309 4.309 4.298 0.011 RESID 52 (Y): CA 63.752 63.752 60.826 2.926 RESID 52 (Y): H 9.091 9.091 7.460 1.631 RESID 53 (L): N 115.465 115.465 118.352 -2.887 RESID 53 (L): HA 4.582 4.582 4.246 0.336 RESID 53 (L): CA 55.136 55.136 56.124 -0.988 RESID 53 (L): H 8.443 8.443 8.616 -0.173 RESID 54 (N): N 122.105 122.105 114.660 7.445 RESID 54 (N): HA 4.450 4.450 4.544 -0.094 RESID 54 (N): CA 54.655 54.655 54.799 -0.144 RESID 54 (N): CB 38.485 38.485 36.721 1.764 RESID 54 (N): H 8.099 8.099 7.924 0.175 RESID 55 (T): N 114.942 114.942 114.949 -0.007 RESID 55 (T): HA 5.014 5.014 4.656 0.358 RESID 55 (T): CA 60.889 60.889 60.514 0.375 RESID 55 (T): CB 75.500 75.500 71.166 4.334 RESID 55 (T): H 8.277 8.277 8.363 -0.086 RESID 56 (P): HA 4.579 4.579 4.348 0.231 RESID 56 (P): CA 63.276 63.276 62.101 1.175 RESID 56 (P): CB 32.235 32.235 32.753 -0.518 RESID 57 (L): HA 4.171 4.171 3.862 0.309 RESID 57 (L): CA 60.622 60.622 58.551 2.071 RESID 58 (E): N 123.079 123.079 116.697 6.382 RESID 58 (E): HA 4.762 4.762 3.917 0.845 RESID 58 (E): CA 59.809 59.809 59.771 0.038 RESID 58 (E): H 9.387 9.387 8.448 0.939 RESID 59 (D): N 117.677 117.677 118.695 -1.018 RESID 59 (D): HA 4.590 4.590 4.478 0.112 RESID 59 (D): CA 56.625 56.625 56.958 -0.333 RESID 59 (D): CB 40.891 40.891 40.982 -0.091 RESID 59 (D): H 8.035 8.035 8.515 -0.480 RESID 60 (I): N 119.506 119.506 113.585 5.921 RESID 60 (I): H 8.238 8.238 7.241 0.997 RESID 61 (F): N 115.913 115.913 119.581 -3.668 RESID 61 (F): H 8.548 8.548 8.538 0.010 RESID 62 (Q): N 116.558 116.558 115.670 0.888 RESID 62 (Q): H 8.808 8.808 7.756 1.052 RESID 63 (W): N 125.624 125.624 121.073 4.551 RESID 63 (W): H 9.515 9.515 8.512 1.003 RESID 64 (Q): N 127.215 127.215 117.080 10.135 RESID 64 (Q): CB 31.573 31.573 28.757 2.816 RESID 64 (Q): H 8.023 8.023 7.662 0.361 RESID 65 (P): HA 4.710 4.710 4.052 0.658 RESID 65 (P): CA 62.800 62.800 63.173 -0.373 N HA C CA CB H RESID 3 (I): ----- 0.628 ----- -1.941 1.240 ----- RESID 4 (N): 9.645 ----- ----- ----- 1.976 0.851 RESID 6 (L): -2.210 -0.372 ----- 2.555 ----- -0.320 RESID 7 (K): -0.690 -0.088 ----- 2.503 1.533 1.129 RESID 8 (L): -3.487 0.078 ----- 0.688 2.252 -0.107 RESID 9 (I): 0.411 0.248 ----- 0.248 1.177 -0.192 RESID 10 (R): -0.691 0.010 ----- 1.621 -1.040 0.803 RESID 11 (E): -2.023 0.052 ----- 1.559 0.671 0.598 RESID 12 (K): 2.096 0.092 ----- 1.676 0.714 0.624 RESID 13 (K): 0.506 -0.027 ----- 0.133 -0.806 0.291 RESID 14 (K): -1.273 0.066 ----- 1.452 -0.133 -0.055 RESID 15 (I): -2.438 0.330 ----- 0.628 0.675 -0.274 RESID 16 (S): 2.869 -0.003 ----- 0.517 ----- 1.407 RESID 17 (Q): -0.983 -0.168 ----- 3.095 1.860 0.571 RESID 18 (S): -2.014 ----- ----- ----- ----- 0.479 RESID 19 (E): 2.847 0.059 ----- 0.228 1.079 0.629 RESID 20 (L): -0.666 -0.007 ----- 0.761 ----- 0.274 RESID 21 (A): 0.724 -0.475 ----- 0.577 -1.014 0.059 RESID 22 (A): -4.850 0.262 ----- 0.771 0.040 0.379 RESID 23 (L): 0.953 0.127 ----- 2.233 ----- -0.563 RESID 24 (L): 2.083 -0.047 ----- 0.823 ----- -0.078 RESID 25 (E): 0.349 0.153 ----- 0.808 0.301 -0.115 RESID 26 (V): -2.687 0.313 ----- -0.880 ----- 0.675 RESID 27 (S): -2.442 ----- ----- ----- -0.898 0.430 RESID 28 (R): -11.521 -0.169 ----- 0.771 -0.124 -0.651 RESID 29 (Q): 0.427 0.105 ----- 0.902 0.909 -0.030 RESID 30 (T): 4.183 0.405 ----- 3.595 -0.744 0.848 RESID 31 (I): -4.504 0.064 ----- -1.936 -1.945 -0.536 RESID 32 (N): -0.706 -0.124 ----- 1.722 1.924 -0.272 RESID 33 (G): 16.448 ----- ----- ----- ----- 0.450 RESID 34 (I): 0.614 0.442 ----- 1.976 1.098 -0.200 RESID 35 (E): 0.550 -0.054 ----- 1.546 0.122 -0.132 RESID 36 (K): -2.957 0.362 ----- 0.192 1.711 0.770 RESID 37 (N): -1.340 0.211 ----- 0.893 -0.057 -0.045 RESID 38 (K): -3.042 0.320 ----- -1.981 -1.321 0.395 RESID 39 (Y): 0.725 0.031 ----- -0.128 ----- -0.561 RESID 40 (N): 5.031 ----- ----- ----- -0.454 0.265 RESID 41 (P): ----- -0.561 ----- 0.489 0.207 ----- RESID 42 (S): 8.006 0.264 ----- -0.996 ----- -0.194 RESID 43 (L): -6.152 0.094 ----- 0.838 ----- 0.468 RESID 44 (Q): -1.623 -0.306 ----- 2.205 0.853 0.576 RESID 45 (L): 3.526 -0.798 ----- -1.608 ----- 0.968 RESID 46 (A): -2.850 0.122 ----- 1.393 2.877 -0.329 RESID 47 (L): -1.123 0.542 ----- 0.622 ----- 1.079 RESID 48 (K): 2.174 -0.442 ----- 1.775 ----- 0.448 RESID 49 (I): 0.006 -0.234 ----- 3.924 ----- 1.168 RESID 50 (A): -3.179 0.263 ----- 0.660 1.308 -0.618 RESID 51 (Y): -0.349 0.298 ----- 1.006 ----- 0.838 RESID 52 (Y): 1.860 0.011 ----- 2.926 ----- 1.631 RESID 53 (L): -2.887 0.336 ----- -0.988 ----- -0.173 RESID 54 (N): 7.445 -0.094 ----- -0.144 1.764 0.175 RESID 55 (T): -0.007 0.358 ----- 0.375 4.334 -0.086 RESID 56 (P): ----- 0.231 ----- 1.175 -0.518 ----- RESID 57 (L): ----- 0.309 ----- 2.071 ----- ----- RESID 58 (E): 6.382 0.845 ----- 0.038 ----- 0.939 RESID 59 (D): -1.018 0.112 ----- -0.333 -0.091 -0.480 RESID 60 (I): 5.921 ----- ----- ----- ----- 0.997 RESID 61 (F): -3.668 ----- ----- ----- ----- 0.010 RESID 62 (Q): 0.888 ----- ----- ----- ----- 1.052 RESID 63 (W): 4.551 ----- ----- ----- ----- 1.003 RESID 64 (Q): 10.135 ----- ----- ----- 2.816 0.361 RESID 65 (P): ----- 0.658 ----- -0.373 ----- ----- DATA CS_STAT_INFO N RMS: 4.412 ppm Count: 58 Average Difference: -0.570 +/- 4.413 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 52 Average Difference: -0.093 +/- 0.308 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: 1.553 ppm Count: 52 Average Difference: -0.820 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.518 ppm Count: 38 Average Difference: -0.713 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 58 Average Difference: -0.324 +/- 0.569 ppm