For BMRB entry 18119: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.477 -0.023 RESID 2 (P): CA 62.989 62.989 63.209 -0.220 RESID 2 (P): CB 32.198 32.198 32.004 0.194 RESID 3 (L): N 122.257 122.257 118.562 3.695 RESID 3 (L): HA 4.306 4.306 4.729 -0.423 RESID 3 (L): C 177.896 177.896 176.826 1.070 RESID 3 (L): CA 55.428 55.428 54.094 1.333 RESID 3 (L): CB 41.933 41.933 42.548 -0.615 RESID 3 (L): H 8.577 8.577 7.561 1.016 RESID 4 (G): N 110.428 110.428 108.019 2.409 RESID 4 (G): C 173.937 173.937 174.027 -0.090 RESID 4 (G): CA 45.110 45.110 44.449 0.661 RESID 4 (G): H 8.556 8.556 8.150 0.406 RESID 5 (S): N 117.126 117.126 115.294 1.832 RESID 5 (S): HA 4.763 4.763 4.651 0.112 RESID 5 (S): C 172.943 172.943 173.186 -0.243 RESID 5 (S): CA 56.352 56.352 55.910 0.442 RESID 5 (S): CB 63.008 63.008 65.150 -2.142 RESID 5 (S): H 8.045 8.045 8.168 -0.123 RESID 6 (P): HA 4.454 4.454 4.385 0.069 RESID 6 (P): CA 63.333 63.333 64.058 -0.725 RESID 6 (P): CB 31.786 31.786 32.148 -0.362 RESID 7 (E): N 119.707 119.707 119.185 0.522 RESID 7 (E): HA 4.255 4.255 4.500 -0.245 RESID 7 (E): C 176.152 176.152 175.825 0.327 RESID 7 (E): CA 56.244 56.244 55.679 0.565 RESID 7 (E): CB 29.729 29.729 29.837 -0.108 RESID 7 (E): H 8.362 8.362 8.217 0.145 RESID 8 (E): N 121.201 121.201 123.055 -1.854 RESID 8 (E): HA 4.293 4.293 4.440 -0.147 RESID 8 (E): CA 56.216 56.216 55.842 0.374 RESID 8 (E): CB 30.152 30.152 29.322 0.830 RESID 8 (E): H 8.204 8.204 8.689 -0.485 RESID 9 (T): N 120.092 120.092 115.669 4.423 RESID 9 (T): HA 4.382 4.382 4.595 -0.213 RESID 9 (T): C 172.862 172.862 173.287 -0.425 RESID 9 (T): CA 62.473 62.473 62.373 0.100 RESID 9 (T): CB 69.635 69.635 70.947 -1.312 RESID 9 (T): H 8.721 8.721 7.679 1.042 RESID 10 (V): N 128.029 128.029 122.719 5.310 RESID 10 (V): HA 4.788 4.788 4.897 -0.109 RESID 10 (V): C 175.761 175.761 174.794 0.967 RESID 10 (V): CA 61.658 61.658 60.690 0.968 RESID 10 (V): CB 32.897 32.897 34.887 -1.990 RESID 10 (V): H 8.686 8.686 8.737 -0.051 RESID 11 (V): N 119.001 119.001 118.530 0.471 RESID 11 (V): HA 5.253 5.253 5.386 -0.133 RESID 11 (V): C 173.464 173.464 174.859 -1.395 RESID 11 (V): CA 57.635 57.635 59.830 -2.195 RESID 11 (V): CB 35.021 35.021 35.678 -0.657 RESID 11 (V): H 9.205 9.205 8.952 0.253 RESID 12 (I): N 121.019 121.019 122.345 -1.326 RESID 12 (I): HA 5.075 5.075 5.127 -0.052 RESID 12 (I): C 176.267 176.267 175.908 0.359 RESID 12 (I): CA 58.517 58.517 59.134 -0.617 RESID 12 (I): CB 40.875 40.875 39.881 0.994 RESID 12 (I): H 9.408 9.408 8.869 0.539 RESID 13 (A): N 125.370 125.370 129.252 -3.882 RESID 13 (A): HA 4.997 4.997 5.012 -0.015 RESID 13 (A): CA 51.284 51.284 51.453 -0.169 RESID 13 (A): CB 20.026 20.026 19.962 0.064 RESID 13 (A): H 8.174 8.174 9.042 -0.868 RESID 14 (L): N 126.292 126.292 123.947 2.345 RESID 14 (L): HA 3.891 3.891 4.121 -0.230 RESID 14 (L): C 175.664 175.664 176.348 -0.684 RESID 14 (L): CA 55.631 55.631 55.529 0.102 RESID 14 (L): CB 43.662 43.662 42.389 1.273 RESID 14 (L): H 9.409 9.409 8.114 1.295 RESID 15 (Y): N 110.511 110.511 114.137 -3.626 RESID 15 (Y): HA 4.729 4.729 4.778 -0.049 RESID 15 (Y): C 173.709 173.709 173.851 -0.142 RESID 15 (Y): CA 53.305 53.305 55.770 -2.465 RESID 15 (Y): CB 42.243 42.243 42.211 0.032 RESID 15 (Y): H 6.906 6.906 7.569 -0.663 RESID 16 (D): N 117.114 117.114 119.840 -2.726 RESID 16 (D): HA 4.438 4.438 4.646 -0.208 RESID 16 (D): C 175.990 175.990 174.722 1.268 RESID 16 (D): CA 54.348 54.348 54.633 -0.285 RESID 16 (D): CB 39.512 39.512 40.383 -0.871 RESID 16 (D): H 8.282 8.282 8.557 -0.275 RESID 17 (Y): N 121.848 121.848 123.984 -2.136 RESID 17 (Y): HA 4.915 4.915 4.455 0.460 RESID 17 (Y): C 173.775 173.775 174.524 -0.749 RESID 17 (Y): CA 57.555 57.555 58.170 -0.615 RESID 17 (Y): CB 42.072 42.072 39.904 2.168 RESID 17 (Y): H 8.722 8.722 7.490 1.232 RESID 18 (Q): N 126.102 126.102 124.692 1.410 RESID 18 (Q): HA 4.512 4.512 4.317 0.195 RESID 18 (Q): C 173.896 173.896 173.950 -0.054 RESID 18 (Q): CA 54.011 54.011 54.573 -0.562 RESID 18 (Q): CB 29.729 29.729 31.853 -2.124 RESID 18 (Q): H 7.966 7.966 7.773 0.193 RESID 19 (T): N 114.963 114.963 117.091 -2.128 RESID 19 (T): HA 4.333 4.333 4.297 0.036 RESID 19 (T): CA 59.704 59.704 60.113 -0.409 RESID 19 (T): CB 68.914 68.914 69.481 -0.567 RESID 19 (T): H 7.959 7.959 8.139 -0.180 RESID 20 (N): N 121.557 121.557 121.525 0.032 RESID 20 (N): HA 4.909 4.909 4.889 0.020 RESID 20 (N): CA 52.183 52.183 53.975 -1.792 RESID 20 (N): CB 39.673 39.673 39.328 0.345 RESID 20 (N): H 8.707 8.707 8.691 0.016 RESID 21 (D): N 124.744 124.744 119.626 5.118 RESID 21 (D): HA 4.859 4.859 5.087 -0.228 RESID 21 (D): C 176.104 176.104 174.764 1.340 RESID 21 (D): CA 51.806 51.806 51.783 0.023 RESID 21 (D): CB 42.907 42.907 43.053 -0.145 RESID 21 (D): H 8.337 8.337 7.692 0.645 RESID 22 (P): HA 4.498 4.498 4.298 0.200 RESID 22 (P): CA 64.412 64.412 64.234 0.178 RESID 22 (P): CB 32.198 32.198 32.410 -0.212 RESID 23 (Q): N 116.081 116.081 117.993 -1.912 RESID 23 (Q): HA 4.564 4.564 4.195 0.369 RESID 23 (Q): CA 55.894 55.894 57.554 -1.660 RESID 23 (Q): CB 29.403 29.403 28.787 0.616 RESID 23 (Q): H 8.906 8.906 8.559 0.347 RESID 24 (E): N 120.362 120.362 116.390 3.972 RESID 24 (E): HA 5.357 5.357 4.957 0.400 RESID 24 (E): C 174.507 174.507 175.324 -0.817 RESID 24 (E): CA 55.002 55.002 55.158 -0.156 RESID 24 (E): CB 33.242 33.242 31.841 1.401 RESID 24 (E): H 7.892 7.892 7.629 0.263 RESID 25 (L): N 121.981 121.981 120.676 1.305 RESID 25 (L): HA 4.397 4.397 4.699 -0.302 RESID 25 (L): CA 53.209 53.209 53.139 0.070 RESID 25 (L): CB 45.446 45.446 44.819 0.627 RESID 25 (L): H 7.556 7.556 8.832 -1.276 RESID 26 (A): N 124.532 124.532 121.787 2.745 RESID 26 (A): HA 4.579 4.579 4.563 0.016 RESID 26 (A): CA 51.605 51.605 50.956 0.649 RESID 26 (A): CB 19.224 19.224 20.611 -1.387 RESID 26 (A): H 7.822 7.822 8.229 -0.407 RESID 27 (L): N 116.990 116.990 121.375 -4.385 RESID 27 (L): HA 5.016 5.016 4.473 0.543 RESID 27 (L): CA 52.773 52.773 53.902 -1.129 RESID 27 (L): CB 45.090 45.090 44.080 1.010 RESID 27 (L): H 8.665 8.665 8.089 0.576 RESID 28 (R): N 123.396 123.396 120.345 3.051 RESID 28 (R): HA 4.977 4.977 4.694 0.283 RESID 28 (R): C 174.617 174.617 175.029 -0.412 RESID 28 (R): CA 53.546 53.546 53.749 -0.203 RESID 28 (R): CB 32.304 32.304 33.903 -1.599 RESID 28 (R): H 8.317 8.317 8.553 -0.236 RESID 29 (R): N 123.761 123.761 123.343 0.418 RESID 29 (R): HA 3.355 3.355 3.919 -0.564 RESID 29 (R): C 176.348 176.348 176.518 -0.170 RESID 29 (R): CA 57.956 57.956 57.648 0.308 RESID 29 (R): CB 30.210 30.210 30.464 -0.254 RESID 29 (R): H 8.893 8.893 8.681 0.212 RESID 30 (N): N 117.450 117.450 118.219 -0.769 RESID 30 (N): HA 4.222 4.222 4.356 -0.134 RESID 30 (N): CA 55.647 55.647 54.521 1.126 RESID 30 (N): CB 37.437 37.437 37.759 -0.322 RESID 30 (N): H 9.223 9.223 8.684 0.539 RESID 31 (E): N 122.520 122.520 118.041 4.479 RESID 31 (E): HA 4.394 4.394 4.568 -0.174 RESID 31 (E): CA 56.585 56.585 55.182 1.403 RESID 31 (E): CB 29.606 29.606 33.380 -3.774 RESID 31 (E): H 8.396 8.396 8.105 0.291 RESID 32 (E): N 118.984 118.984 121.824 -2.840 RESID 32 (E): HA 5.023 5.023 5.190 -0.167 RESID 32 (E): C 175.566 175.566 175.266 0.300 RESID 32 (E): CA 54.853 54.853 55.348 -0.495 RESID 32 (E): CB 31.733 31.733 32.179 -0.446 RESID 32 (E): H 7.914 7.914 8.363 -0.449 RESID 33 (Y): N 118.809 118.809 119.710 -0.901 RESID 33 (Y): HA 4.674 4.674 4.998 -0.324 RESID 33 (Y): C 174.198 174.198 175.457 -1.259 RESID 33 (Y): CA 56.432 56.432 56.913 -0.481 RESID 33 (Y): CB 41.998 41.998 42.335 -0.337 RESID 33 (Y): H 9.329 9.329 8.962 0.367 RESID 34 (C): N 119.825 119.825 124.227 -4.402 RESID 34 (C): HA 4.940 4.940 4.452 0.488 RESID 34 (C): C 174.931 174.931 174.228 0.703 RESID 34 (C): CA 57.934 57.934 60.090 -2.156 RESID 34 (C): CB 28.335 28.335 27.902 0.433 RESID 34 (C): H 9.087 9.087 9.030 0.057 RESID 35 (L): N 128.148 128.148 128.343 -0.195 RESID 35 (L): HA 4.321 4.321 4.115 0.206 RESID 35 (L): CA 55.429 55.429 56.187 -0.758 RESID 35 (L): CB 42.920 42.920 41.899 1.021 RESID 35 (L): H 8.936 8.936 8.557 0.379 RESID 36 (L): N 126.934 126.934 125.335 1.599 RESID 36 (L): HA 4.532 4.532 4.554 -0.022 RESID 36 (L): C 177.391 177.391 177.028 0.363 RESID 36 (L): CA 55.300 55.300 55.326 -0.026 RESID 36 (L): CB 42.714 42.714 43.485 -0.771 RESID 36 (L): H 8.853 8.853 8.915 -0.062 RESID 37 (D): N 115.232 115.232 120.472 -5.240 RESID 37 (D): HA 4.750 4.750 4.825 -0.075 RESID 37 (D): C 175.028 175.028 173.911 1.117 RESID 37 (D): CA 54.452 54.452 53.675 0.777 RESID 37 (D): CB 43.405 43.405 43.972 -0.568 RESID 37 (D): H 7.532 7.532 7.969 -0.437 RESID 38 (S): N 123.573 123.573 118.802 4.771 RESID 38 (S): HA 4.063 4.063 3.869 0.194 RESID 38 (S): C 173.969 173.969 173.639 0.330 RESID 38 (S): CA 56.644 56.644 56.950 -0.306 RESID 38 (S): CB 62.046 62.046 63.574 -1.528 RESID 38 (S): H 8.947 8.947 8.483 0.464 RESID 39 (S): N 118.573 118.573 119.528 -0.955 RESID 39 (S): HA 4.063 4.063 4.382 -0.319 RESID 39 (S): C 175.322 175.322 173.978 1.344 RESID 39 (S): CA 61.512 61.512 59.860 1.652 RESID 39 (S): CB 63.154 63.154 63.705 -0.551 RESID 39 (S): H 8.554 8.554 8.270 0.284 RESID 40 (E): N 124.126 124.126 117.734 6.392 RESID 40 (E): HA 4.706 4.706 4.488 0.218 RESID 40 (E): C 176.625 176.625 175.541 1.084 RESID 40 (E): CA 55.230 55.230 55.551 -0.321 RESID 40 (E): CB 29.889 29.889 31.490 -1.601 RESID 40 (E): H 8.791 8.791 7.266 1.525 RESID 41 (I): N 117.418 117.418 123.213 -5.795 RESID 41 (I): HA 4.008 4.008 3.406 0.602 RESID 41 (I): C 178.417 178.417 176.826 1.591 RESID 41 (I): CA 64.291 64.291 63.814 0.477 RESID 41 (I): CB 38.069 38.069 38.147 -0.078 RESID 41 (I): H 8.193 8.193 8.686 -0.493 RESID 42 (H): N 116.423 116.423 118.319 -1.896 RESID 42 (H): HA 4.363 4.363 4.380 -0.017 RESID 42 (H): C 175.419 175.419 175.720 -0.301 RESID 42 (H): CA 57.635 57.635 58.447 -0.812 RESID 42 (H): CB 30.931 30.931 29.758 1.173 RESID 42 (H): H 8.647 8.647 8.335 0.312 RESID 43 (W): N 121.017 121.017 114.109 6.908 RESID 43 (W): HA 5.171 5.171 4.996 0.175 RESID 43 (W): C 174.198 174.198 173.773 0.425 RESID 43 (W): CA 55.711 55.711 56.100 -0.390 RESID 43 (W): CB 31.733 31.733 30.709 1.024 RESID 43 (W): H 7.448 7.448 7.465 -0.017 RESID 44 (W): N 124.515 124.515 124.786 -0.271 RESID 44 (W): HA 5.530 5.530 5.209 0.321 RESID 44 (W): C 174.637 174.637 175.977 -1.340 RESID 44 (W): CA 53.242 53.242 54.838 -1.596 RESID 44 (W): CB 32.245 32.245 31.699 0.546 RESID 44 (W): H 9.259 9.259 9.109 0.150 RESID 45 (R): N 122.961 122.961 126.228 -3.267 RESID 45 (R): HA 4.725 4.725 4.940 -0.215 RESID 45 (R): C 175.760 175.760 175.320 0.440 RESID 45 (R): CA 55.069 55.069 56.193 -1.124 RESID 45 (R): CB 32.295 32.295 30.715 1.580 RESID 45 (R): H 8.893 8.893 9.195 -0.302 RESID 46 (V): N 119.847 119.847 117.821 2.026 RESID 46 (V): HA 5.397 5.397 5.186 0.211 RESID 46 (V): C 172.878 172.878 173.730 -0.852 RESID 46 (V): CA 58.437 58.437 58.602 -0.165 RESID 46 (V): CB 36.644 36.644 36.103 0.541 RESID 46 (V): H 8.842 8.842 8.931 -0.088 RESID 47 (Q): N 118.413 118.413 120.301 -1.888 RESID 47 (Q): HA 5.676 5.676 5.318 0.358 RESID 47 (Q): C 176.056 176.056 175.409 0.647 RESID 47 (Q): CA 53.359 53.359 53.865 -0.506 RESID 47 (Q): CB 34.650 34.650 32.901 1.748 RESID 47 (Q): H 8.946 8.946 8.595 0.351 RESID 48 (D): N 125.868 125.868 127.427 -1.559 RESID 48 (D): HA 5.055 5.055 4.902 0.153 RESID 48 (D): C 178.107 178.107 176.503 1.604 RESID 48 (D): CA 52.421 52.421 53.226 -0.805 RESID 48 (D): CB 42.920 42.920 42.212 0.707 RESID 48 (D): H 9.215 9.215 9.041 0.174 RESID 49 (R): N 117.439 117.439 117.916 -0.477 RESID 49 (R): HA 4.188 4.188 4.328 -0.140 RESID 49 (R): C 176.658 176.658 175.446 1.212 RESID 49 (R): CA 57.315 57.315 55.332 1.983 RESID 49 (R): CB 29.160 29.160 28.685 0.475 RESID 49 (R): H 8.927 8.927 8.552 0.375 RESID 50 (N): N 117.432 117.432 116.466 0.966 RESID 50 (N): HA 4.884 4.884 4.820 0.064 RESID 50 (N): CA 52.473 52.473 53.819 -1.346 RESID 50 (N): CB 39.704 39.704 40.748 -1.044 RESID 50 (N): H 8.297 8.297 8.334 -0.037 RESID 51 (G): N 107.556 107.556 108.805 -1.249 RESID 51 (G): CA 45.298 45.298 44.750 0.548 RESID 51 (G): H 8.134 8.134 8.389 -0.256 RESID 52 (H): N 121.945 121.945 119.400 2.545 RESID 52 (H): HA 4.801 4.801 4.863 -0.062 RESID 52 (H): C 173.644 173.644 173.655 -0.011 RESID 52 (H): CA 55.069 55.069 54.673 0.396 RESID 52 (H): CB 28.766 28.766 32.159 -3.393 RESID 52 (H): H 8.628 8.628 8.910 -0.282 RESID 53 (E): N 120.372 120.372 121.335 -0.963 RESID 53 (E): HA 5.797 5.797 5.380 0.417 RESID 53 (E): C 176.136 176.136 175.748 0.388 RESID 53 (E): CA 53.866 53.866 55.041 -1.175 RESID 53 (E): CB 34.059 34.059 33.097 0.962 RESID 53 (E): H 8.742 8.742 8.736 0.006 RESID 54 (G): N 105.868 105.868 108.719 -2.851 RESID 54 (G): CA 45.240 45.240 44.947 0.293 RESID 54 (G): H 8.456 8.456 8.829 -0.373 RESID 55 (Y): N 119.076 119.076 118.328 0.748 RESID 55 (Y): HA 5.340 5.340 5.308 0.032 RESID 55 (Y): C 176.152 176.152 175.837 0.315 RESID 55 (Y): CA 58.838 58.838 58.275 0.563 RESID 55 (Y): CB 40.715 40.715 40.456 0.259 RESID 55 (Y): H 8.862 8.862 8.250 0.612 RESID 56 (V): N 112.136 112.136 115.308 -3.172 RESID 56 (V): HA 4.831 4.831 4.543 0.288 RESID 56 (V): C 172.084 172.084 173.657 -1.573 RESID 56 (V): CA 57.466 57.466 58.201 -0.735 RESID 56 (V): CB 33.363 33.363 34.748 -1.385 RESID 56 (V): H 9.177 9.177 8.910 0.267 RESID 57 (P): HA 3.815 3.815 4.651 -0.836 RESID 57 (P): CA 61.271 61.271 62.284 -1.013 RESID 57 (P): CB 30.548 30.548 31.896 -1.348 RESID 58 (S): N 122.141 122.141 120.431 1.710 RESID 58 (S): HA 2.809 2.809 3.636 -0.827 RESID 58 (S): C 176.101 176.101 176.148 -0.047 RESID 58 (S): CA 60.150 60.150 60.778 -0.628 RESID 58 (S): CB 60.053 60.053 61.733 -1.680 RESID 58 (S): H 7.825 7.825 7.986 -0.161 RESID 59 (S): N 114.671 114.671 116.694 -2.023 RESID 59 (S): HA 4.116 4.116 4.084 0.032 RESID 59 (S): CA 59.400 59.400 60.503 -1.103 RESID 59 (S): CB 62.527 62.527 62.920 -0.393 RESID 59 (S): H 7.771 7.771 8.382 -0.611 RESID 60 (Y): N 122.029 122.029 118.388 3.641 RESID 60 (Y): HA 4.512 4.512 4.799 -0.287 RESID 60 (Y): C 174.036 174.036 174.047 -0.011 RESID 60 (Y): CA 57.796 57.796 56.809 0.987 RESID 60 (Y): CB 37.427 37.427 38.926 -1.499 RESID 60 (Y): H 7.609 7.609 7.465 0.144 RESID 61 (L): N 119.136 119.136 119.995 -0.859 RESID 61 (L): HA 5.403 5.403 5.452 -0.049 RESID 61 (L): C 175.794 175.794 175.445 0.349 RESID 61 (L): CA 53.465 53.465 53.623 -0.158 RESID 61 (L): CB 46.585 46.585 46.487 0.097 RESID 61 (L): H 7.307 7.307 7.869 -0.562 RESID 62 (V): N 116.156 116.156 122.642 -6.486 RESID 62 (V): HA 4.630 4.630 4.495 0.135 RESID 62 (V): C 174.165 174.165 174.960 -0.795 RESID 62 (V): CA 59.640 59.640 58.959 0.681 RESID 62 (V): CB 35.663 35.663 35.977 -0.314 RESID 62 (V): H 8.635 8.635 8.912 -0.277 RESID 63 (E): N 124.844 124.844 128.658 -3.814 RESID 63 (E): HA 4.418 4.418 4.344 0.074 RESID 63 (E): C 176.234 176.234 176.086 0.148 RESID 63 (E): CA 57.475 57.475 57.455 0.020 RESID 63 (E): CB 30.049 30.049 29.913 0.136 RESID 63 (E): H 8.884 8.884 8.943 -0.059 RESID 64 (K): N 125.773 125.773 129.213 -3.440 RESID 64 (K): HA 4.179 4.179 4.208 -0.029 RESID 64 (K): C 176.038 176.038 175.757 0.281 RESID 64 (K): CA 56.803 56.803 56.769 0.034 RESID 64 (K): CB 33.578 33.578 31.917 1.661 RESID 64 (K): H 8.496 8.496 8.676 -0.180 RESID 65 (S): N 121.732 121.732 122.699 -0.967 RESID 65 (S): HA 4.789 4.789 4.938 -0.149 RESID 65 (S): C 172.796 172.796 173.033 -0.237 RESID 65 (S): CA 56.112 56.112 55.878 0.234 RESID 65 (S): CB 63.169 63.169 63.171 -0.002 RESID 65 (S): H 8.620 8.620 8.112 0.508 N HA C CA CB H RESID 3 (L): 3.695 -0.423 1.070 1.333 -0.615 1.016 RESID 4 (G): 2.409 ----- -0.090 0.661 ----- 0.406 RESID 5 (S): 1.832 0.112 -0.243 0.442 -2.142 -0.123 RESID 6 (P): ----- 0.069 ----- -0.725 -0.362 ----- RESID 7 (E): 0.522 -0.245 0.327 0.565 -0.108 0.145 RESID 8 (E): -1.854 -0.147 ----- 0.374 0.830 -0.485 RESID 9 (T): 4.423 -0.213 -0.425 0.100 -1.312 1.042 RESID 10 (V): 5.310 -0.109 0.967 0.968 -1.990 -0.051 RESID 11 (V): 0.471 -0.133 -1.395 -2.195 -0.657 0.253 RESID 12 (I): -1.326 -0.052 0.359 -0.617 0.994 0.539 RESID 13 (A): -3.882 -0.015 ----- -0.169 0.064 -0.868 RESID 14 (L): 2.345 -0.230 -0.684 0.102 1.273 1.295 RESID 15 (Y): -3.626 -0.049 -0.142 -2.465 0.032 -0.663 RESID 16 (D): -2.726 -0.208 1.268 -0.285 -0.871 -0.275 RESID 17 (Y): -2.136 0.460 -0.749 -0.615 2.168 1.232 RESID 18 (Q): 1.410 0.195 -0.054 -0.562 -2.124 0.193 RESID 19 (T): -2.128 0.036 ----- -0.409 -0.567 -0.180 RESID 20 (N): 0.032 0.020 ----- -1.792 0.345 0.016 RESID 21 (D): 5.118 -0.228 1.340 0.023 -0.145 0.645 RESID 22 (P): ----- 0.200 ----- 0.178 -0.212 ----- RESID 23 (Q): -1.912 0.369 ----- -1.660 0.616 0.347 RESID 24 (E): 3.972 0.400 -0.817 -0.156 1.401 0.263 RESID 25 (L): 1.305 -0.302 ----- 0.070 0.627 -1.276 RESID 26 (A): 2.745 0.016 ----- 0.649 -1.387 -0.407 RESID 27 (L): -4.385 0.543 ----- -1.129 1.010 0.576 RESID 28 (R): 3.051 0.283 -0.412 -0.203 -1.599 -0.236 RESID 29 (R): 0.418 -0.564 -0.170 0.308 -0.254 0.212 RESID 30 (N): -0.769 -0.134 ----- 1.126 -0.322 0.539 RESID 31 (E): 4.479 -0.174 ----- 1.403 -3.774 0.291 RESID 32 (E): -2.840 -0.167 0.300 -0.495 -0.446 -0.449 RESID 33 (Y): -0.901 -0.324 -1.259 -0.481 -0.337 0.367 RESID 34 (C): -4.402 0.488 0.703 -2.156 0.433 0.057 RESID 35 (L): -0.195 0.206 ----- -0.758 1.021 0.379 RESID 36 (L): 1.599 -0.022 0.363 -0.026 -0.771 -0.062 RESID 37 (D): -5.240 -0.075 1.117 0.777 -0.568 -0.437 RESID 38 (S): 4.771 0.194 0.330 -0.306 -1.528 0.464 RESID 39 (S): -0.955 -0.319 1.344 1.652 -0.551 0.284 RESID 40 (E): 6.392 0.218 1.084 -0.321 -1.601 1.525 RESID 41 (I): -5.795 0.602 1.591 0.477 -0.078 -0.493 RESID 42 (H): -1.896 -0.017 -0.301 -0.812 1.173 0.312 RESID 43 (W): 6.908 0.175 0.425 -0.390 1.024 -0.017 RESID 44 (W): -0.271 0.321 -1.340 -1.596 0.546 0.150 RESID 45 (R): -3.267 -0.215 0.440 -1.124 1.580 -0.302 RESID 46 (V): 2.026 0.211 -0.852 -0.165 0.541 -0.088 RESID 47 (Q): -1.888 0.358 0.647 -0.506 1.748 0.351 RESID 48 (D): -1.559 0.153 1.604 -0.805 0.707 0.174 RESID 49 (R): -0.477 -0.140 1.212 1.983 0.475 0.375 RESID 50 (N): 0.966 0.064 ----- -1.346 -1.044 -0.037 RESID 51 (G): -1.249 ----- ----- 0.548 ----- -0.256 RESID 52 (H): 2.545 -0.062 -0.011 0.396 -3.393 -0.282 RESID 53 (E): -0.963 0.417 0.388 -1.175 0.962 0.006 RESID 54 (G): -2.851 ----- ----- 0.293 ----- -0.373 RESID 55 (Y): 0.748 0.032 0.315 0.563 0.259 0.612 RESID 56 (V): -3.172 0.288 -1.573 -0.735 -1.385 0.267 RESID 57 (P): ----- -0.836 ----- -1.013 -1.348 ----- RESID 58 (S): 1.710 -0.827 -0.047 -0.628 -1.680 -0.161 RESID 59 (S): -2.023 0.032 ----- -1.103 -0.393 -0.611 RESID 60 (Y): 3.641 -0.287 -0.011 0.987 -1.499 0.144 RESID 61 (L): -0.859 -0.049 0.349 -0.158 0.097 -0.562 RESID 62 (V): -6.486 0.135 -0.795 0.681 -0.314 -0.277 RESID 63 (E): -3.814 0.074 0.148 0.020 0.136 -0.059 RESID 64 (K): -3.440 -0.029 0.281 0.034 1.661 -0.180 RESID 65 (S): -0.967 -0.149 -0.237 0.234 -0.002 0.508 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 60 Average Difference: 0.090 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 67 Average Difference: 0.018 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 45 Average Difference: -0.141 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 64 Average Difference: 0.193 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 61 Average Difference: 0.221 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 60 Average Difference: -0.096 +/- 0.521 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.501 -0.047 RESID 2 (P): CA 62.989 62.989 62.426 0.563 RESID 2 (P): CB 32.198 32.198 32.054 0.144 RESID 3 (L): N 122.257 122.257 125.399 -3.142 RESID 3 (L): HA 4.306 4.306 4.135 0.171 RESID 3 (L): C 177.896 177.896 177.682 0.214 RESID 3 (L): CA 55.428 55.428 56.059 -0.631 RESID 3 (L): CB 41.933 41.933 41.406 0.527 RESID 3 (L): H 8.577 8.577 8.437 0.140 RESID 4 (G): N 110.428 110.428 114.393 -3.965 RESID 4 (G): C 173.937 173.937 173.261 0.676 RESID 4 (G): CA 45.110 45.110 44.778 0.332 RESID 4 (G): H 8.556 8.556 8.700 -0.144 RESID 5 (S): N 117.126 117.126 118.591 -1.465 RESID 5 (S): HA 4.763 4.763 4.881 -0.118 RESID 5 (S): C 172.943 172.943 172.916 0.027 RESID 5 (S): CA 56.352 56.352 56.079 0.273 RESID 5 (S): CB 63.008 63.008 65.051 -2.043 RESID 5 (S): H 8.045 8.045 7.992 0.053 RESID 6 (P): HA 4.454 4.454 4.433 0.021 RESID 6 (P): CA 63.333 63.333 63.943 -0.610 RESID 6 (P): CB 31.786 31.786 32.188 -0.403 RESID 7 (E): N 119.707 119.707 119.530 0.177 RESID 7 (E): HA 4.255 4.255 4.355 -0.100 RESID 7 (E): C 176.152 176.152 176.770 -0.618 RESID 7 (E): CA 56.244 56.244 57.093 -0.848 RESID 7 (E): CB 29.729 29.729 28.170 1.559 RESID 7 (E): H 8.362 8.362 8.432 -0.070 RESID 8 (E): N 121.201 121.201 123.054 -1.853 RESID 8 (E): HA 4.293 4.293 4.499 -0.206 RESID 8 (E): CA 56.216 56.216 56.542 -0.326 RESID 8 (E): CB 30.152 30.152 31.052 -0.900 RESID 8 (E): H 8.204 8.204 8.249 -0.045 RESID 9 (T): N 120.092 120.092 116.498 3.594 RESID 9 (T): HA 4.382 4.382 4.569 -0.187 RESID 9 (T): C 172.862 172.862 172.728 0.134 RESID 9 (T): CA 62.473 62.473 61.834 0.639 RESID 9 (T): CB 69.635 69.635 71.775 -2.140 RESID 9 (T): H 8.721 8.721 7.650 1.071 RESID 10 (V): N 128.029 128.029 122.160 5.869 RESID 10 (V): HA 4.788 4.788 4.903 -0.115 RESID 10 (V): C 175.761 175.761 174.707 1.054 RESID 10 (V): CA 61.658 61.658 60.271 1.387 RESID 10 (V): CB 32.897 32.897 34.580 -1.683 RESID 10 (V): H 8.686 8.686 8.773 -0.087 RESID 11 (V): N 119.001 119.001 117.125 1.876 RESID 11 (V): HA 5.253 5.253 5.420 -0.167 RESID 11 (V): C 173.464 173.464 174.896 -1.432 RESID 11 (V): CA 57.635 57.635 59.129 -1.494 RESID 11 (V): CB 35.021 35.021 35.680 -0.659 RESID 11 (V): H 9.205 9.205 8.930 0.275 RESID 12 (I): N 121.019 121.019 121.299 -0.280 RESID 12 (I): HA 5.075 5.075 5.137 -0.062 RESID 12 (I): C 176.267 176.267 175.889 0.378 RESID 12 (I): CA 58.517 58.517 59.025 -0.508 RESID 12 (I): CB 40.875 40.875 40.220 0.655 RESID 12 (I): H 9.408 9.408 8.873 0.535 RESID 13 (A): N 125.370 125.370 129.140 -3.770 RESID 13 (A): HA 4.997 4.997 4.999 -0.002 RESID 13 (A): CA 51.284 51.284 51.533 -0.249 RESID 13 (A): CB 20.026 20.026 20.027 -0.001 RESID 13 (A): H 8.174 8.174 9.008 -0.834 RESID 14 (L): N 126.292 126.292 123.562 2.730 RESID 14 (L): HA 3.891 3.891 4.155 -0.264 RESID 14 (L): C 175.664 175.664 176.522 -0.858 RESID 14 (L): CA 55.631 55.631 56.254 -0.623 RESID 14 (L): CB 43.662 43.662 42.329 1.333 RESID 14 (L): H 9.409 9.409 8.493 0.916 RESID 15 (Y): N 110.511 110.511 115.515 -5.004 RESID 15 (Y): HA 4.729 4.729 4.711 0.018 RESID 15 (Y): C 173.709 173.709 174.358 -0.649 RESID 15 (Y): CA 53.305 53.305 55.640 -2.335 RESID 15 (Y): CB 42.243 42.243 41.960 0.283 RESID 15 (Y): H 6.906 6.906 7.761 -0.855 RESID 16 (D): N 117.114 117.114 120.109 -2.995 RESID 16 (D): HA 4.438 4.438 4.617 -0.179 RESID 16 (D): C 175.990 175.990 174.865 1.125 RESID 16 (D): CA 54.348 54.348 54.748 -0.400 RESID 16 (D): CB 39.512 39.512 39.872 -0.360 RESID 16 (D): H 8.282 8.282 8.609 -0.327 RESID 17 (Y): N 121.848 121.848 124.266 -2.418 RESID 17 (Y): HA 4.915 4.915 4.422 0.493 RESID 17 (Y): C 173.775 173.775 174.341 -0.566 RESID 17 (Y): CA 57.555 57.555 58.143 -0.588 RESID 17 (Y): CB 42.072 42.072 40.223 1.849 RESID 17 (Y): H 8.722 8.722 7.791 0.931 RESID 18 (Q): N 126.102 126.102 125.914 0.188 RESID 18 (Q): HA 4.512 4.512 4.190 0.322 RESID 18 (Q): C 173.896 173.896 173.970 -0.074 RESID 18 (Q): CA 54.011 54.011 54.217 -0.206 RESID 18 (Q): CB 29.729 29.729 31.956 -2.227 RESID 18 (Q): H 7.966 7.966 7.738 0.228 RESID 19 (T): N 114.963 114.963 117.359 -2.396 RESID 19 (T): HA 4.333 4.333 4.223 0.110 RESID 19 (T): CA 59.704 59.704 60.876 -1.172 RESID 19 (T): CB 68.914 68.914 69.732 -0.818 RESID 19 (T): H 7.959 7.959 7.993 -0.034 RESID 20 (N): N 121.557 121.557 121.815 -0.258 RESID 20 (N): HA 4.909 4.909 4.841 0.068 RESID 20 (N): CA 52.183 52.183 54.017 -1.834 RESID 20 (N): CB 39.673 39.673 39.402 0.271 RESID 20 (N): H 8.707 8.707 8.670 0.037 RESID 21 (D): N 124.744 124.744 119.442 5.302 RESID 21 (D): HA 4.859 4.859 5.059 -0.200 RESID 21 (D): C 176.104 176.104 174.998 1.106 RESID 21 (D): CA 51.806 51.806 51.693 0.113 RESID 21 (D): CB 42.907 42.907 42.993 -0.086 RESID 21 (D): H 8.337 8.337 7.685 0.652 RESID 22 (P): HA 4.498 4.498 4.289 0.209 RESID 22 (P): CA 64.412 64.412 64.069 0.343 RESID 22 (P): CB 32.198 32.198 32.379 -0.181 RESID 23 (Q): N 116.081 116.081 117.997 -1.916 RESID 23 (Q): HA 4.564 4.564 4.185 0.379 RESID 23 (Q): CA 55.894 55.894 57.407 -1.513 RESID 23 (Q): CB 29.403 29.403 28.789 0.614 RESID 23 (Q): H 8.906 8.906 8.562 0.344 RESID 24 (E): N 120.362 120.362 116.389 3.973 RESID 24 (E): HA 5.357 5.357 4.957 0.400 RESID 24 (E): C 174.507 174.507 175.289 -0.782 RESID 24 (E): CA 55.002 55.002 55.128 -0.126 RESID 24 (E): CB 33.242 33.242 31.915 1.327 RESID 24 (E): H 7.892 7.892 7.620 0.272 RESID 25 (L): N 121.981 121.981 120.741 1.240 RESID 25 (L): HA 4.397 4.397 4.690 -0.293 RESID 25 (L): CA 53.209 53.209 53.165 0.044 RESID 25 (L): CB 45.446 45.446 44.744 0.702 RESID 25 (L): H 7.556 7.556 8.845 -1.289 RESID 26 (A): N 124.532 124.532 121.641 2.891 RESID 26 (A): HA 4.579 4.579 4.565 0.014 RESID 26 (A): CA 51.605 51.605 50.949 0.656 RESID 26 (A): CB 19.224 19.224 20.656 -1.432 RESID 26 (A): H 7.822 7.822 8.224 -0.402 RESID 27 (L): N 116.990 116.990 120.994 -4.004 RESID 27 (L): HA 5.016 5.016 4.615 0.401 RESID 27 (L): CA 52.773 52.773 53.908 -1.135 RESID 27 (L): CB 45.090 45.090 44.403 0.687 RESID 27 (L): H 8.665 8.665 8.070 0.595 RESID 28 (R): N 123.396 123.396 120.592 2.804 RESID 28 (R): HA 4.977 4.977 4.672 0.305 RESID 28 (R): C 174.617 174.617 174.297 0.320 RESID 28 (R): CA 53.546 53.546 54.177 -0.631 RESID 28 (R): CB 32.304 32.304 33.361 -1.057 RESID 28 (R): H 8.317 8.317 8.399 -0.082 RESID 29 (R): N 123.761 123.761 124.982 -1.221 RESID 29 (R): HA 3.355 3.355 3.918 -0.563 RESID 29 (R): C 176.348 176.348 176.394 -0.046 RESID 29 (R): CA 57.956 57.956 57.926 0.030 RESID 29 (R): CB 30.210 30.210 30.544 -0.334 RESID 29 (R): H 8.893 8.893 8.782 0.111 RESID 30 (N): N 117.450 117.450 120.227 -2.777 RESID 30 (N): HA 4.222 4.222 4.384 -0.162 RESID 30 (N): CA 55.647 55.647 54.309 1.338 RESID 30 (N): CB 37.437 37.437 37.803 -0.366 RESID 30 (N): H 9.223 9.223 8.765 0.458 RESID 31 (E): N 122.520 122.520 118.234 4.286 RESID 31 (E): HA 4.394 4.394 4.634 -0.240 RESID 31 (E): CA 56.585 56.585 55.171 1.414 RESID 31 (E): CB 29.606 29.606 33.553 -3.947 RESID 31 (E): H 8.396 8.396 8.014 0.382 RESID 32 (E): N 118.984 118.984 119.754 -0.770 RESID 32 (E): HA 5.023 5.023 5.349 -0.326 RESID 32 (E): C 175.566 175.566 175.167 0.399 RESID 32 (E): CA 54.853 54.853 55.005 -0.152 RESID 32 (E): CB 31.733 31.733 33.020 -1.287 RESID 32 (E): H 7.914 7.914 8.281 -0.367 RESID 33 (Y): N 118.809 118.809 118.474 0.335 RESID 33 (Y): HA 4.674 4.674 4.998 -0.324 RESID 33 (Y): C 174.198 174.198 175.283 -1.085 RESID 33 (Y): CA 56.432 56.432 57.050 -0.618 RESID 33 (Y): CB 41.998 41.998 42.691 -0.692 RESID 33 (Y): H 9.329 9.329 8.993 0.336 RESID 34 (C): N 119.825 119.825 123.524 -3.699 RESID 34 (C): HA 4.940 4.940 4.493 0.447 RESID 34 (C): C 174.931 174.931 174.710 0.221 RESID 34 (C): CA 57.934 57.934 60.303 -2.369 RESID 34 (C): CB 28.335 28.335 26.750 1.585 RESID 34 (C): H 9.087 9.087 9.119 -0.032 RESID 35 (L): N 128.148 128.148 127.284 0.864 RESID 35 (L): HA 4.321 4.321 4.107 0.214 RESID 35 (L): CA 55.429 55.429 56.039 -0.610 RESID 35 (L): CB 42.920 42.920 41.867 1.054 RESID 35 (L): H 8.936 8.936 8.520 0.416 RESID 36 (L): N 126.934 126.934 125.460 1.474 RESID 36 (L): HA 4.532 4.532 4.827 -0.295 RESID 36 (L): C 177.391 177.391 177.146 0.245 RESID 36 (L): CA 55.300 55.300 55.238 0.062 RESID 36 (L): CB 42.714 42.714 43.547 -0.833 RESID 36 (L): H 8.853 8.853 8.999 -0.146 RESID 37 (D): N 115.232 115.232 120.571 -5.339 RESID 37 (D): HA 4.750 4.750 4.844 -0.094 RESID 37 (D): C 175.028 175.028 173.903 1.125 RESID 37 (D): CA 54.452 54.452 53.683 0.769 RESID 37 (D): CB 43.405 43.405 43.887 -0.482 RESID 37 (D): H 7.532 7.532 7.977 -0.445 RESID 38 (S): N 123.573 123.573 118.474 5.099 RESID 38 (S): HA 4.063 4.063 3.899 0.164 RESID 38 (S): C 173.969 173.969 173.680 0.289 RESID 38 (S): CA 56.644 56.644 57.026 -0.382 RESID 38 (S): CB 62.046 62.046 63.628 -1.582 RESID 38 (S): H 8.947 8.947 8.452 0.495 RESID 39 (S): N 118.573 118.573 119.892 -1.319 RESID 39 (S): HA 4.063 4.063 4.336 -0.273 RESID 39 (S): C 175.322 175.322 174.208 1.114 RESID 39 (S): CA 61.512 61.512 59.828 1.684 RESID 39 (S): CB 63.154 63.154 63.566 -0.413 RESID 39 (S): H 8.554 8.554 8.313 0.241 RESID 40 (E): N 124.126 124.126 117.907 6.219 RESID 40 (E): HA 4.706 4.706 4.471 0.235 RESID 40 (E): C 176.625 176.625 175.461 1.164 RESID 40 (E): CA 55.230 55.230 55.632 -0.402 RESID 40 (E): CB 29.889 29.889 31.599 -1.710 RESID 40 (E): H 8.791 8.791 7.280 1.511 RESID 41 (I): N 117.418 117.418 123.307 -5.889 RESID 41 (I): HA 4.008 4.008 3.409 0.599 RESID 41 (I): C 178.417 178.417 176.844 1.573 RESID 41 (I): CA 64.291 64.291 63.822 0.469 RESID 41 (I): CB 38.069 38.069 38.137 -0.068 RESID 41 (I): H 8.193 8.193 8.706 -0.513 RESID 42 (H): N 116.423 116.423 118.308 -1.885 RESID 42 (H): HA 4.363 4.363 4.378 -0.015 RESID 42 (H): C 175.419 175.419 175.708 -0.289 RESID 42 (H): CA 57.635 57.635 58.507 -0.872 RESID 42 (H): CB 30.931 30.931 29.764 1.167 RESID 42 (H): H 8.647 8.647 8.349 0.298 RESID 43 (W): N 121.017 121.017 114.085 6.932 RESID 43 (W): HA 5.171 5.171 4.994 0.177 RESID 43 (W): C 174.198 174.198 173.779 0.419 RESID 43 (W): CA 55.711 55.711 56.098 -0.387 RESID 43 (W): CB 31.733 31.733 30.712 1.021 RESID 43 (W): H 7.448 7.448 7.460 -0.012 RESID 44 (W): N 124.515 124.515 124.804 -0.289 RESID 44 (W): HA 5.530 5.530 5.215 0.315 RESID 44 (W): C 174.637 174.637 175.984 -1.347 RESID 44 (W): CA 53.242 53.242 54.791 -1.549 RESID 44 (W): CB 32.245 32.245 31.671 0.574 RESID 44 (W): H 9.259 9.259 9.101 0.158 RESID 45 (R): N 122.961 122.961 125.815 -2.854 RESID 45 (R): HA 4.725 4.725 4.820 -0.095 RESID 45 (R): C 175.760 175.760 175.217 0.543 RESID 45 (R): CA 55.069 55.069 56.240 -1.171 RESID 45 (R): CB 32.295 32.295 30.656 1.639 RESID 45 (R): H 8.893 8.893 9.182 -0.289 RESID 46 (V): N 119.847 119.847 118.330 1.517 RESID 46 (V): HA 5.397 5.397 5.169 0.228 RESID 46 (V): C 172.878 172.878 173.586 -0.708 RESID 46 (V): CA 58.437 58.437 59.098 -0.661 RESID 46 (V): CB 36.644 36.644 36.392 0.252 RESID 46 (V): H 8.842 8.842 8.889 -0.047 RESID 47 (Q): N 118.413 118.413 120.323 -1.910 RESID 47 (Q): HA 5.676 5.676 5.353 0.323 RESID 47 (Q): C 176.056 176.056 175.456 0.600 RESID 47 (Q): CA 53.359 53.359 53.648 -0.289 RESID 47 (Q): CB 34.650 34.650 32.928 1.722 RESID 47 (Q): H 8.946 8.946 8.579 0.367 RESID 48 (D): N 125.868 125.868 127.252 -1.384 RESID 48 (D): HA 5.055 5.055 4.895 0.160 RESID 48 (D): C 178.107 178.107 176.536 1.571 RESID 48 (D): CA 52.421 52.421 53.171 -0.750 RESID 48 (D): CB 42.920 42.920 42.251 0.669 RESID 48 (D): H 9.215 9.215 8.948 0.267 RESID 49 (R): N 117.439 117.439 118.057 -0.618 RESID 49 (R): HA 4.188 4.188 4.323 -0.135 RESID 49 (R): C 176.658 176.658 175.451 1.207 RESID 49 (R): CA 57.315 57.315 55.761 1.554 RESID 49 (R): CB 29.160 29.160 28.907 0.254 RESID 49 (R): H 8.927 8.927 8.556 0.371 RESID 50 (N): N 117.432 117.432 116.510 0.922 RESID 50 (N): HA 4.884 4.884 4.808 0.076 RESID 50 (N): CA 52.473 52.473 53.798 -1.325 RESID 50 (N): CB 39.704 39.704 40.693 -0.989 RESID 50 (N): H 8.297 8.297 8.267 0.030 RESID 51 (G): N 107.556 107.556 108.882 -1.326 RESID 51 (G): CA 45.298 45.298 44.754 0.544 RESID 51 (G): H 8.134 8.134 8.358 -0.224 RESID 52 (H): N 121.945 121.945 119.545 2.400 RESID 52 (H): HA 4.801 4.801 4.866 -0.065 RESID 52 (H): C 173.644 173.644 173.787 -0.143 RESID 52 (H): CA 55.069 55.069 54.550 0.519 RESID 52 (H): CB 28.766 28.766 32.144 -3.378 RESID 52 (H): H 8.628 8.628 8.928 -0.300 RESID 53 (E): N 120.372 120.372 121.939 -1.567 RESID 53 (E): HA 5.797 5.797 5.315 0.482 RESID 53 (E): C 176.136 176.136 175.473 0.663 RESID 53 (E): CA 53.866 53.866 54.927 -1.061 RESID 53 (E): CB 34.059 34.059 33.313 0.745 RESID 53 (E): H 8.742 8.742 8.808 -0.066 RESID 54 (G): N 105.868 105.868 109.282 -3.414 RESID 54 (G): CA 45.240 45.240 44.958 0.282 RESID 54 (G): H 8.456 8.456 8.931 -0.475 RESID 55 (Y): N 119.076 119.076 118.493 0.583 RESID 55 (Y): HA 5.340 5.340 5.378 -0.038 RESID 55 (Y): C 176.152 176.152 175.866 0.286 RESID 55 (Y): CA 58.838 58.838 57.781 1.057 RESID 55 (Y): CB 40.715 40.715 40.662 0.053 RESID 55 (Y): H 8.862 8.862 8.238 0.624 RESID 56 (V): N 112.136 112.136 114.818 -2.682 RESID 56 (V): HA 4.831 4.831 4.551 0.280 RESID 56 (V): C 172.084 172.084 173.394 -1.310 RESID 56 (V): CA 57.466 57.466 57.940 -0.474 RESID 56 (V): CB 33.363 33.363 34.643 -1.280 RESID 56 (V): H 9.177 9.177 8.975 0.202 RESID 57 (P): HA 3.815 3.815 4.657 -0.842 RESID 57 (P): CA 61.271 61.271 62.298 -1.027 RESID 57 (P): CB 30.548 30.548 31.803 -1.255 RESID 58 (S): N 122.141 122.141 120.505 1.636 RESID 58 (S): HA 2.809 2.809 3.622 -0.813 RESID 58 (S): C 176.101 176.101 176.155 -0.054 RESID 58 (S): CA 60.150 60.150 60.910 -0.759 RESID 58 (S): CB 60.053 60.053 61.705 -1.652 RESID 58 (S): H 7.825 7.825 7.980 -0.155 RESID 59 (S): N 114.671 114.671 116.956 -2.285 RESID 59 (S): HA 4.116 4.116 4.084 0.032 RESID 59 (S): CA 59.400 59.400 60.524 -1.124 RESID 59 (S): CB 62.527 62.527 62.887 -0.360 RESID 59 (S): H 7.771 7.771 8.430 -0.659 RESID 60 (Y): N 122.029 122.029 118.441 3.588 RESID 60 (Y): HA 4.512 4.512 4.794 -0.282 RESID 60 (Y): C 174.036 174.036 174.113 -0.077 RESID 60 (Y): CA 57.796 57.796 56.856 0.940 RESID 60 (Y): CB 37.427 37.427 38.804 -1.377 RESID 60 (Y): H 7.609 7.609 7.454 0.155 RESID 61 (L): N 119.136 119.136 119.902 -0.766 RESID 61 (L): HA 5.403 5.403 5.397 0.006 RESID 61 (L): C 175.794 175.794 175.611 0.183 RESID 61 (L): CA 53.465 53.465 53.774 -0.309 RESID 61 (L): CB 46.585 46.585 46.617 -0.032 RESID 61 (L): H 7.307 7.307 7.827 -0.520 RESID 62 (V): N 116.156 116.156 122.364 -6.208 RESID 62 (V): HA 4.630 4.630 4.468 0.162 RESID 62 (V): C 174.165 174.165 174.963 -0.798 RESID 62 (V): CA 59.640 59.640 59.816 -0.176 RESID 62 (V): CB 35.663 35.663 36.347 -0.685 RESID 62 (V): H 8.635 8.635 8.931 -0.296 RESID 63 (E): N 124.844 124.844 128.644 -3.800 RESID 63 (E): HA 4.418 4.418 4.331 0.087 RESID 63 (E): C 176.234 176.234 175.982 0.252 RESID 63 (E): CA 57.475 57.475 57.431 0.044 RESID 63 (E): CB 30.049 30.049 29.922 0.127 RESID 63 (E): H 8.884 8.884 8.891 -0.007 RESID 64 (K): N 125.773 125.773 128.615 -2.842 RESID 64 (K): HA 4.179 4.179 4.248 -0.069 RESID 64 (K): C 176.038 176.038 175.317 0.721 RESID 64 (K): CA 56.803 56.803 56.586 0.218 RESID 64 (K): CB 33.578 33.578 31.274 2.304 RESID 64 (K): H 8.496 8.496 8.707 -0.211 RESID 65 (S): N 121.732 121.732 120.876 0.856 RESID 65 (S): HA 4.789 4.789 4.971 -0.182 RESID 65 (S): C 172.796 172.796 172.320 0.476 RESID 65 (S): CA 56.112 56.112 56.656 -0.544 RESID 65 (S): CB 63.169 63.169 65.300 -2.131 RESID 65 (S): H 8.620 8.620 7.917 0.703 N HA C CA CB H RESID 3 (L): -3.142 0.171 0.214 -0.631 0.527 0.140 RESID 4 (G): -3.965 ----- 0.676 0.332 ----- -0.144 RESID 5 (S): -1.465 -0.118 0.027 0.273 -2.043 0.053 RESID 6 (P): ----- 0.021 ----- -0.610 -0.403 ----- RESID 7 (E): 0.177 -0.100 -0.618 -0.848 1.559 -0.070 RESID 8 (E): -1.853 -0.206 ----- -0.326 -0.900 -0.045 RESID 9 (T): 3.594 -0.187 0.134 0.639 -2.140 1.071 RESID 10 (V): 5.869 -0.115 1.054 1.387 -1.683 -0.087 RESID 11 (V): 1.876 -0.167 -1.432 -1.494 -0.659 0.275 RESID 12 (I): -0.280 -0.062 0.378 -0.508 0.655 0.535 RESID 13 (A): -3.770 -0.002 ----- -0.249 -0.001 -0.834 RESID 14 (L): 2.730 -0.264 -0.858 -0.623 1.333 0.916 RESID 15 (Y): -5.004 0.018 -0.649 -2.335 0.283 -0.855 RESID 16 (D): -2.995 -0.179 1.125 -0.400 -0.360 -0.327 RESID 17 (Y): -2.418 0.493 -0.566 -0.588 1.849 0.931 RESID 18 (Q): 0.188 0.322 -0.074 -0.206 -2.227 0.228 RESID 19 (T): -2.396 0.110 ----- -1.172 -0.818 -0.034 RESID 20 (N): -0.258 0.068 ----- -1.834 0.271 0.037 RESID 21 (D): 5.302 -0.200 1.106 0.113 -0.086 0.652 RESID 22 (P): ----- 0.209 ----- 0.343 -0.181 ----- RESID 23 (Q): -1.916 0.379 ----- -1.513 0.614 0.344 RESID 24 (E): 3.973 0.400 -0.782 -0.126 1.327 0.272 RESID 25 (L): 1.240 -0.293 ----- 0.044 0.702 -1.289 RESID 26 (A): 2.891 0.014 ----- 0.656 -1.432 -0.402 RESID 27 (L): -4.004 0.401 ----- -1.135 0.687 0.595 RESID 28 (R): 2.804 0.305 0.320 -0.631 -1.057 -0.082 RESID 29 (R): -1.221 -0.563 -0.046 0.030 -0.334 0.111 RESID 30 (N): -2.777 -0.162 ----- 1.338 -0.366 0.458 RESID 31 (E): 4.286 -0.240 ----- 1.414 -3.947 0.382 RESID 32 (E): -0.770 -0.326 0.399 -0.152 -1.287 -0.367 RESID 33 (Y): 0.335 -0.324 -1.085 -0.618 -0.692 0.336 RESID 34 (C): -3.699 0.447 0.221 -2.369 1.585 -0.032 RESID 35 (L): 0.864 0.214 ----- -0.610 1.054 0.416 RESID 36 (L): 1.474 -0.295 0.245 0.062 -0.833 -0.146 RESID 37 (D): -5.339 -0.094 1.125 0.769 -0.482 -0.445 RESID 38 (S): 5.099 0.164 0.289 -0.382 -1.582 0.495 RESID 39 (S): -1.319 -0.273 1.114 1.684 -0.413 0.241 RESID 40 (E): 6.219 0.235 1.164 -0.402 -1.710 1.511 RESID 41 (I): -5.889 0.599 1.573 0.469 -0.068 -0.513 RESID 42 (H): -1.885 -0.015 -0.289 -0.872 1.167 0.298 RESID 43 (W): 6.932 0.177 0.419 -0.387 1.021 -0.012 RESID 44 (W): -0.289 0.315 -1.347 -1.549 0.574 0.158 RESID 45 (R): -2.854 -0.095 0.543 -1.171 1.639 -0.289 RESID 46 (V): 1.517 0.228 -0.708 -0.661 0.252 -0.047 RESID 47 (Q): -1.910 0.323 0.600 -0.289 1.722 0.367 RESID 48 (D): -1.384 0.160 1.571 -0.750 0.669 0.267 RESID 49 (R): -0.618 -0.135 1.207 1.554 0.254 0.371 RESID 50 (N): 0.922 0.076 ----- -1.325 -0.989 0.030 RESID 51 (G): -1.326 ----- ----- 0.544 ----- -0.224 RESID 52 (H): 2.400 -0.065 -0.143 0.519 -3.378 -0.300 RESID 53 (E): -1.567 0.482 0.663 -1.061 0.745 -0.066 RESID 54 (G): -3.414 ----- ----- 0.282 ----- -0.475 RESID 55 (Y): 0.583 -0.038 0.286 1.057 0.053 0.624 RESID 56 (V): -2.682 0.280 -1.310 -0.474 -1.280 0.202 RESID 57 (P): ----- -0.842 ----- -1.027 -1.255 ----- RESID 58 (S): 1.636 -0.813 -0.054 -0.759 -1.652 -0.155 RESID 59 (S): -2.285 0.032 ----- -1.124 -0.360 -0.659 RESID 60 (Y): 3.588 -0.282 -0.077 0.940 -1.377 0.155 RESID 61 (L): -0.766 0.006 0.183 -0.309 -0.032 -0.520 RESID 62 (V): -6.208 0.162 -0.798 -0.176 -0.685 -0.296 RESID 63 (E): -3.800 0.087 0.252 0.044 0.127 -0.007 RESID 64 (K): -2.842 -0.069 0.721 0.218 2.304 -0.211 RESID 65 (S): 0.856 -0.182 0.476 -0.544 -2.131 0.703 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 60 Average Difference: 0.349 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 67 Average Difference: 0.003 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.784 ppm Count: 45 Average Difference: -0.161 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 64 Average Difference: 0.265 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 61 Average Difference: 0.258 +/- 1.277 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 60 Average Difference: -0.071 +/- 0.486 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.432 0.022 RESID 2 (P): CA 62.989 62.989 63.081 -0.092 RESID 2 (P): CB 32.198 32.198 32.165 0.033 RESID 3 (L): N 122.257 122.257 121.563 0.694 RESID 3 (L): HA 4.306 4.306 4.218 0.088 RESID 3 (L): C 177.896 177.896 176.723 1.173 RESID 3 (L): CA 55.428 55.428 55.177 0.251 RESID 3 (L): CB 41.933 41.933 42.642 -0.709 RESID 3 (L): H 8.577 8.577 7.657 0.920 RESID 4 (G): N 110.428 110.428 112.347 -1.919 RESID 4 (G): C 173.937 173.937 173.908 0.029 RESID 4 (G): CA 45.110 45.110 44.574 0.536 RESID 4 (G): H 8.556 8.556 8.298 0.258 RESID 5 (S): N 117.126 117.126 117.873 -0.747 RESID 5 (S): HA 4.763 4.763 4.634 0.129 RESID 5 (S): C 172.943 172.943 174.173 -1.230 RESID 5 (S): CA 56.352 56.352 56.599 -0.247 RESID 5 (S): CB 63.008 63.008 62.808 0.200 RESID 5 (S): H 8.045 8.045 8.408 -0.363 RESID 6 (P): HA 4.454 4.454 4.399 0.055 RESID 6 (P): CA 63.333 63.333 63.023 0.310 RESID 6 (P): CB 31.786 31.786 29.796 1.990 RESID 7 (E): N 119.707 119.707 120.533 -0.826 RESID 7 (E): HA 4.255 4.255 4.620 -0.365 RESID 7 (E): C 176.152 176.152 176.017 0.135 RESID 7 (E): CA 56.244 56.244 55.886 0.358 RESID 7 (E): CB 29.729 29.729 30.436 -0.708 RESID 7 (E): H 8.362 8.362 8.094 0.268 RESID 8 (E): N 121.201 121.201 123.295 -2.094 RESID 8 (E): HA 4.293 4.293 4.543 -0.250 RESID 8 (E): CA 56.216 56.216 56.473 -0.257 RESID 8 (E): CB 30.152 30.152 30.809 -0.657 RESID 8 (E): H 8.204 8.204 8.965 -0.761 RESID 9 (T): N 120.092 120.092 116.277 3.815 RESID 9 (T): HA 4.382 4.382 4.662 -0.280 RESID 9 (T): C 172.862 172.862 172.633 0.229 RESID 9 (T): CA 62.473 62.473 62.028 0.445 RESID 9 (T): CB 69.635 69.635 72.042 -2.407 RESID 9 (T): H 8.721 8.721 7.805 0.916 RESID 10 (V): N 128.029 128.029 122.514 5.515 RESID 10 (V): HA 4.788 4.788 4.861 -0.073 RESID 10 (V): C 175.761 175.761 174.745 1.016 RESID 10 (V): CA 61.658 61.658 60.353 1.304 RESID 10 (V): CB 32.897 32.897 34.773 -1.876 RESID 10 (V): H 8.686 8.686 8.762 -0.076 RESID 11 (V): N 119.001 119.001 118.409 0.592 RESID 11 (V): HA 5.253 5.253 5.204 0.049 RESID 11 (V): C 173.464 173.464 174.656 -1.192 RESID 11 (V): CA 57.635 57.635 59.599 -1.964 RESID 11 (V): CB 35.021 35.021 35.033 -0.013 RESID 11 (V): H 9.205 9.205 8.939 0.266 RESID 12 (I): N 121.019 121.019 122.600 -1.581 RESID 12 (I): HA 5.075 5.075 5.048 0.027 RESID 12 (I): C 176.267 176.267 175.848 0.419 RESID 12 (I): CA 58.517 58.517 59.358 -0.841 RESID 12 (I): CB 40.875 40.875 40.030 0.845 RESID 12 (I): H 9.408 9.408 8.990 0.418 RESID 13 (A): N 125.370 125.370 129.359 -3.989 RESID 13 (A): HA 4.997 4.997 4.959 0.038 RESID 13 (A): CA 51.284 51.284 51.613 -0.329 RESID 13 (A): CB 20.026 20.026 19.968 0.058 RESID 13 (A): H 8.174 8.174 8.677 -0.503 RESID 14 (L): N 126.292 126.292 123.759 2.533 RESID 14 (L): HA 3.891 3.891 4.191 -0.300 RESID 14 (L): C 175.664 175.664 176.524 -0.860 RESID 14 (L): CA 55.631 55.631 56.267 -0.636 RESID 14 (L): CB 43.662 43.662 42.525 1.137 RESID 14 (L): H 9.409 9.409 8.705 0.704 RESID 15 (Y): N 110.511 110.511 115.606 -5.095 RESID 15 (Y): HA 4.729 4.729 4.693 0.036 RESID 15 (Y): C 173.709 173.709 174.371 -0.662 RESID 15 (Y): CA 53.305 53.305 55.753 -2.448 RESID 15 (Y): CB 42.243 42.243 42.189 0.054 RESID 15 (Y): H 6.906 6.906 7.796 -0.890 RESID 16 (D): N 117.114 117.114 120.367 -3.253 RESID 16 (D): HA 4.438 4.438 4.658 -0.220 RESID 16 (D): C 175.990 175.990 174.930 1.060 RESID 16 (D): CA 54.348 54.348 54.673 -0.325 RESID 16 (D): CB 39.512 39.512 39.675 -0.162 RESID 16 (D): H 8.282 8.282 8.617 -0.335 RESID 17 (Y): N 121.848 121.848 124.194 -2.346 RESID 17 (Y): HA 4.915 4.915 4.376 0.539 RESID 17 (Y): C 173.775 173.775 174.430 -0.655 RESID 17 (Y): CA 57.555 57.555 58.497 -0.942 RESID 17 (Y): CB 42.072 42.072 40.077 1.995 RESID 17 (Y): H 8.722 8.722 7.814 0.907 RESID 18 (Q): N 126.102 126.102 125.339 0.763 RESID 18 (Q): HA 4.512 4.512 4.232 0.280 RESID 18 (Q): C 173.896 173.896 173.828 0.068 RESID 18 (Q): CA 54.011 54.011 54.165 -0.154 RESID 18 (Q): CB 29.729 29.729 32.243 -2.514 RESID 18 (Q): H 7.966 7.966 7.488 0.478 RESID 19 (T): N 114.963 114.963 115.728 -0.765 RESID 19 (T): HA 4.333 4.333 4.269 0.064 RESID 19 (T): CA 59.704 59.704 60.793 -1.089 RESID 19 (T): CB 68.914 68.914 70.093 -1.179 RESID 19 (T): H 7.959 7.959 7.990 -0.031 RESID 20 (N): N 121.557 121.557 120.798 0.759 RESID 20 (N): HA 4.909 4.909 4.741 0.168 RESID 20 (N): CA 52.183 52.183 53.572 -1.389 RESID 20 (N): CB 39.673 39.673 39.347 0.326 RESID 20 (N): H 8.707 8.707 8.626 0.081 RESID 21 (D): N 124.744 124.744 119.331 5.413 RESID 21 (D): HA 4.859 4.859 5.070 -0.211 RESID 21 (D): C 176.104 176.104 174.783 1.321 RESID 21 (D): CA 51.806 51.806 51.753 0.053 RESID 21 (D): CB 42.907 42.907 43.224 -0.317 RESID 21 (D): H 8.337 8.337 7.732 0.605 RESID 22 (P): HA 4.498 4.498 4.322 0.176 RESID 22 (P): CA 64.412 64.412 64.198 0.214 RESID 22 (P): CB 32.198 32.198 32.356 -0.158 RESID 23 (Q): N 116.081 116.081 117.962 -1.881 RESID 23 (Q): HA 4.564 4.564 4.196 0.368 RESID 23 (Q): CA 55.894 55.894 57.586 -1.692 RESID 23 (Q): CB 29.403 29.403 28.788 0.615 RESID 23 (Q): H 8.906 8.906 8.564 0.342 RESID 24 (E): N 120.362 120.362 116.320 4.042 RESID 24 (E): HA 5.357 5.357 4.971 0.386 RESID 24 (E): C 174.507 174.507 175.261 -0.754 RESID 24 (E): CA 55.002 55.002 55.089 -0.087 RESID 24 (E): CB 33.242 33.242 31.954 1.288 RESID 24 (E): H 7.892 7.892 7.634 0.258 RESID 25 (L): N 121.981 121.981 120.379 1.602 RESID 25 (L): HA 4.397 4.397 4.671 -0.274 RESID 25 (L): CA 53.209 53.209 53.125 0.084 RESID 25 (L): CB 45.446 45.446 44.938 0.508 RESID 25 (L): H 7.556 7.556 8.857 -1.301 RESID 26 (A): N 124.532 124.532 121.128 3.404 RESID 26 (A): HA 4.579 4.579 4.634 -0.055 RESID 26 (A): CA 51.605 51.605 50.752 0.853 RESID 26 (A): CB 19.224 19.224 21.052 -1.827 RESID 26 (A): H 7.822 7.822 8.256 -0.434 RESID 27 (L): N 116.990 116.990 120.228 -3.238 RESID 27 (L): HA 5.016 5.016 4.670 0.346 RESID 27 (L): CA 52.773 52.773 53.728 -0.955 RESID 27 (L): CB 45.090 45.090 44.485 0.605 RESID 27 (L): H 8.665 8.665 7.995 0.670 RESID 28 (R): N 123.396 123.396 121.117 2.279 RESID 28 (R): HA 4.977 4.977 4.646 0.331 RESID 28 (R): C 174.617 174.617 174.368 0.249 RESID 28 (R): CA 53.546 53.546 54.340 -0.794 RESID 28 (R): CB 32.304 32.304 33.084 -0.780 RESID 28 (R): H 8.317 8.317 8.458 -0.141 RESID 29 (R): N 123.761 123.761 124.631 -0.870 RESID 29 (R): HA 3.355 3.355 3.922 -0.567 RESID 29 (R): C 176.348 176.348 176.665 -0.317 RESID 29 (R): CA 57.956 57.956 57.525 0.431 RESID 29 (R): CB 30.210 30.210 30.414 -0.204 RESID 29 (R): H 8.893 8.893 8.740 0.153 RESID 30 (N): N 117.450 117.450 120.136 -2.686 RESID 30 (N): HA 4.222 4.222 4.381 -0.159 RESID 30 (N): CA 55.647 55.647 54.444 1.202 RESID 30 (N): CB 37.437 37.437 37.766 -0.329 RESID 30 (N): H 9.223 9.223 8.751 0.472 RESID 31 (E): N 122.520 122.520 117.599 4.921 RESID 31 (E): HA 4.394 4.394 4.564 -0.170 RESID 31 (E): CA 56.585 56.585 54.989 1.597 RESID 31 (E): CB 29.606 29.606 33.457 -3.851 RESID 31 (E): H 8.396 8.396 8.123 0.273 RESID 32 (E): N 118.984 118.984 118.884 0.100 RESID 32 (E): HA 5.023 5.023 5.343 -0.320 RESID 32 (E): C 175.566 175.566 175.003 0.563 RESID 32 (E): CA 54.853 54.853 55.028 -0.174 RESID 32 (E): CB 31.733 31.733 33.058 -1.325 RESID 32 (E): H 7.914 7.914 8.345 -0.431 RESID 33 (Y): N 118.809 118.809 118.809 0.000 RESID 33 (Y): HA 4.674 4.674 5.023 -0.349 RESID 33 (Y): C 174.198 174.198 175.320 -1.122 RESID 33 (Y): CA 56.432 56.432 57.037 -0.605 RESID 33 (Y): CB 41.998 41.998 42.581 -0.583 RESID 33 (Y): H 9.329 9.329 9.018 0.311 RESID 34 (C): N 119.825 119.825 123.926 -4.101 RESID 34 (C): HA 4.940 4.940 4.517 0.423 RESID 34 (C): C 174.931 174.931 174.505 0.426 RESID 34 (C): CA 57.934 57.934 60.270 -2.337 RESID 34 (C): CB 28.335 28.335 27.188 1.147 RESID 34 (C): H 9.087 9.087 8.999 0.088 RESID 35 (L): N 128.148 128.148 128.593 -0.445 RESID 35 (L): HA 4.321 4.321 4.118 0.203 RESID 35 (L): CA 55.429 55.429 56.123 -0.694 RESID 35 (L): CB 42.920 42.920 41.894 1.026 RESID 35 (L): H 8.936 8.936 8.456 0.480 RESID 36 (L): N 126.934 126.934 125.479 1.455 RESID 36 (L): HA 4.532 4.532 4.674 -0.142 RESID 36 (L): C 177.391 177.391 177.185 0.206 RESID 36 (L): CA 55.300 55.300 55.081 0.219 RESID 36 (L): CB 42.714 42.714 43.581 -0.867 RESID 36 (L): H 8.853 8.853 8.846 0.007 RESID 37 (D): N 115.232 115.232 120.255 -5.023 RESID 37 (D): HA 4.750 4.750 4.860 -0.110 RESID 37 (D): C 175.028 175.028 173.796 1.232 RESID 37 (D): CA 54.452 54.452 53.565 0.888 RESID 37 (D): CB 43.405 43.405 43.918 -0.513 RESID 37 (D): H 7.532 7.532 7.969 -0.437 RESID 38 (S): N 123.573 123.573 117.902 5.671 RESID 38 (S): HA 4.063 4.063 3.938 0.125 RESID 38 (S): C 173.969 173.969 173.262 0.707 RESID 38 (S): CA 56.644 56.644 56.950 -0.306 RESID 38 (S): CB 62.046 62.046 63.827 -1.781 RESID 38 (S): H 8.947 8.947 8.457 0.490 RESID 39 (S): N 118.573 118.573 120.192 -1.619 RESID 39 (S): HA 4.063 4.063 4.442 -0.379 RESID 39 (S): C 175.322 175.322 174.076 1.246 RESID 39 (S): CA 61.512 61.512 58.522 2.990 RESID 39 (S): CB 63.154 63.154 64.123 -0.969 RESID 39 (S): H 8.554 8.554 8.341 0.213 RESID 40 (E): N 124.126 124.126 118.945 5.181 RESID 40 (E): HA 4.706 4.706 4.365 0.341 RESID 40 (E): C 176.625 176.625 175.821 0.804 RESID 40 (E): CA 55.230 55.230 55.860 -0.630 RESID 40 (E): CB 29.889 29.889 32.003 -2.114 RESID 40 (E): H 8.791 8.791 7.335 1.456 RESID 41 (I): N 117.418 117.418 122.347 -4.929 RESID 41 (I): HA 4.008 4.008 3.386 0.622 RESID 41 (I): C 178.417 178.417 176.414 2.003 RESID 41 (I): CA 64.291 64.291 63.838 0.453 RESID 41 (I): CB 38.069 38.069 37.955 0.114 RESID 41 (I): H 8.193 8.193 8.480 -0.287 RESID 42 (H): N 116.423 116.423 117.877 -1.454 RESID 42 (H): HA 4.363 4.363 4.398 -0.035 RESID 42 (H): C 175.419 175.419 175.917 -0.498 RESID 42 (H): CA 57.635 57.635 57.971 -0.336 RESID 42 (H): CB 30.931 30.931 29.656 1.275 RESID 42 (H): H 8.647 8.647 7.765 0.882 RESID 43 (W): N 121.017 121.017 114.371 6.646 RESID 43 (W): HA 5.171 5.171 5.003 0.168 RESID 43 (W): C 174.198 174.198 173.659 0.539 RESID 43 (W): CA 55.711 55.711 56.173 -0.462 RESID 43 (W): CB 31.733 31.733 30.723 1.010 RESID 43 (W): H 7.448 7.448 7.460 -0.012 RESID 44 (W): N 124.515 124.515 124.851 -0.336 RESID 44 (W): HA 5.530 5.530 5.174 0.356 RESID 44 (W): C 174.637 174.637 176.029 -1.392 RESID 44 (W): CA 53.242 53.242 54.910 -1.668 RESID 44 (W): CB 32.245 32.245 31.541 0.704 RESID 44 (W): H 9.259 9.259 9.080 0.179 RESID 45 (R): N 122.961 122.961 125.855 -2.894 RESID 45 (R): HA 4.725 4.725 4.923 -0.198 RESID 45 (R): C 175.760 175.760 175.294 0.466 RESID 45 (R): CA 55.069 55.069 55.967 -0.897 RESID 45 (R): CB 32.295 32.295 30.610 1.685 RESID 45 (R): H 8.893 8.893 9.145 -0.252 RESID 46 (V): N 119.847 119.847 118.329 1.518 RESID 46 (V): HA 5.397 5.397 5.121 0.276 RESID 46 (V): C 172.878 172.878 173.641 -0.763 RESID 46 (V): CA 58.437 58.437 59.256 -0.819 RESID 46 (V): CB 36.644 36.644 36.384 0.260 RESID 46 (V): H 8.842 8.842 8.913 -0.071 RESID 47 (Q): N 118.413 118.413 119.591 -1.178 RESID 47 (Q): HA 5.676 5.676 5.150 0.526 RESID 47 (Q): C 176.056 176.056 175.259 0.797 RESID 47 (Q): CA 53.359 53.359 54.095 -0.736 RESID 47 (Q): CB 34.650 34.650 32.831 1.819 RESID 47 (Q): H 8.946 8.946 8.528 0.418 RESID 48 (D): N 125.868 125.868 126.703 -0.835 RESID 48 (D): HA 5.055 5.055 4.860 0.195 RESID 48 (D): C 178.107 178.107 176.719 1.388 RESID 48 (D): CA 52.421 52.421 54.231 -1.810 RESID 48 (D): CB 42.920 42.920 42.257 0.663 RESID 48 (D): H 9.215 9.215 8.975 0.240 RESID 49 (R): N 117.439 117.439 117.743 -0.304 RESID 49 (R): HA 4.188 4.188 4.295 -0.106 RESID 49 (R): C 176.658 176.658 175.563 1.095 RESID 49 (R): CA 57.315 57.315 57.190 0.125 RESID 49 (R): CB 29.160 29.160 29.398 -0.238 RESID 49 (R): H 8.927 8.927 8.648 0.279 RESID 50 (N): N 117.432 117.432 117.545 -0.113 RESID 50 (N): HA 4.884 4.884 4.789 0.095 RESID 50 (N): CA 52.473 52.473 53.469 -0.996 RESID 50 (N): CB 39.704 39.704 39.790 -0.086 RESID 50 (N): H 8.297 8.297 8.302 -0.005 RESID 51 (G): N 107.556 107.556 106.998 0.558 RESID 51 (G): CA 45.298 45.298 44.657 0.641 RESID 51 (G): H 8.134 8.134 8.020 0.114 RESID 52 (H): N 121.945 121.945 117.775 4.170 RESID 52 (H): HA 4.801 4.801 4.854 -0.053 RESID 52 (H): C 173.644 173.644 173.707 -0.063 RESID 52 (H): CA 55.069 55.069 54.811 0.258 RESID 52 (H): CB 28.766 28.766 31.530 -2.764 RESID 52 (H): H 8.628 8.628 8.067 0.561 RESID 53 (E): N 120.372 120.372 124.279 -3.907 RESID 53 (E): HA 5.797 5.797 5.345 0.452 RESID 53 (E): C 176.136 176.136 175.767 0.369 RESID 53 (E): CA 53.866 53.866 55.482 -1.616 RESID 53 (E): CB 34.059 34.059 31.690 2.369 RESID 53 (E): H 8.742 8.742 8.809 -0.067 RESID 54 (G): N 105.868 105.868 108.254 -2.386 RESID 54 (G): CA 45.240 45.240 45.283 -0.043 RESID 54 (G): H 8.456 8.456 8.833 -0.377 RESID 55 (Y): N 119.076 119.076 118.813 0.263 RESID 55 (Y): HA 5.340 5.340 5.274 0.066 RESID 55 (Y): C 176.152 176.152 175.851 0.301 RESID 55 (Y): CA 58.838 58.838 57.962 0.876 RESID 55 (Y): CB 40.715 40.715 40.515 0.200 RESID 55 (Y): H 8.862 8.862 8.228 0.634 RESID 56 (V): N 112.136 112.136 115.300 -3.164 RESID 56 (V): HA 4.831 4.831 4.590 0.241 RESID 56 (V): C 172.084 172.084 173.440 -1.356 RESID 56 (V): CA 57.466 57.466 57.903 -0.437 RESID 56 (V): CB 33.363 33.363 34.719 -1.356 RESID 56 (V): H 9.177 9.177 8.984 0.193 RESID 57 (P): HA 3.815 3.815 4.625 -0.810 RESID 57 (P): CA 61.271 61.271 62.332 -1.061 RESID 57 (P): CB 30.548 30.548 32.074 -1.526 RESID 58 (S): N 122.141 122.141 119.809 2.332 RESID 58 (S): HA 2.809 2.809 3.713 -0.904 RESID 58 (S): C 176.101 176.101 175.955 0.146 RESID 58 (S): CA 60.150 60.150 60.186 -0.036 RESID 58 (S): CB 60.053 60.053 61.597 -1.544 RESID 58 (S): H 7.825 7.825 8.068 -0.243 RESID 59 (S): N 114.671 114.671 117.141 -2.470 RESID 59 (S): HA 4.116 4.116 4.038 0.078 RESID 59 (S): CA 59.400 59.400 60.765 -1.365 RESID 59 (S): CB 62.527 62.527 62.861 -0.334 RESID 59 (S): H 7.771 7.771 8.509 -0.738 RESID 60 (Y): N 122.029 122.029 116.437 5.592 RESID 60 (Y): HA 4.512 4.512 4.712 -0.200 RESID 60 (Y): C 174.036 174.036 174.191 -0.155 RESID 60 (Y): CA 57.796 57.796 56.617 1.179 RESID 60 (Y): CB 37.427 37.427 38.975 -1.548 RESID 60 (Y): H 7.609 7.609 7.441 0.168 RESID 61 (L): N 119.136 119.136 121.007 -1.871 RESID 61 (L): HA 5.403 5.403 5.398 0.005 RESID 61 (L): C 175.794 175.794 175.158 0.636 RESID 61 (L): CA 53.465 53.465 53.781 -0.316 RESID 61 (L): CB 46.585 46.585 46.608 -0.023 RESID 61 (L): H 7.307 7.307 7.868 -0.561 RESID 62 (V): N 116.156 116.156 122.370 -6.214 RESID 62 (V): HA 4.630 4.630 4.430 0.200 RESID 62 (V): C 174.165 174.165 175.520 -1.355 RESID 62 (V): CA 59.640 59.640 60.200 -0.560 RESID 62 (V): CB 35.663 35.663 34.429 1.234 RESID 62 (V): H 8.635 8.635 8.743 -0.108 RESID 63 (E): N 124.844 124.844 128.473 -3.629 RESID 63 (E): HA 4.418 4.418 4.470 -0.052 RESID 63 (E): C 176.234 176.234 176.310 -0.076 RESID 63 (E): CA 57.475 57.475 57.286 0.189 RESID 63 (E): CB 30.049 30.049 29.844 0.205 RESID 63 (E): H 8.884 8.884 8.922 -0.038 RESID 64 (K): N 125.773 125.773 127.405 -1.632 RESID 64 (K): HA 4.179 4.179 4.231 -0.052 RESID 64 (K): C 176.038 176.038 176.207 -0.169 RESID 64 (K): CA 56.803 56.803 56.312 0.491 RESID 64 (K): CB 33.578 33.578 32.177 1.401 RESID 64 (K): H 8.496 8.496 8.496 0.000 RESID 65 (S): N 121.732 121.732 119.173 2.559 RESID 65 (S): HA 4.789 4.789 4.271 0.518 RESID 65 (S): C 172.796 172.796 172.949 -0.153 RESID 65 (S): CA 56.112 56.112 57.977 -1.865 RESID 65 (S): CB 63.169 63.169 63.052 0.117 RESID 65 (S): H 8.620 8.620 8.647 -0.027 N HA C CA CB H RESID 3 (L): 0.694 0.088 1.173 0.251 -0.709 0.920 RESID 4 (G): -1.919 ----- 0.029 0.536 ----- 0.258 RESID 5 (S): -0.747 0.129 -1.230 -0.247 0.200 -0.363 RESID 6 (P): ----- 0.055 ----- 0.310 1.990 ----- RESID 7 (E): -0.826 -0.365 0.135 0.358 -0.708 0.268 RESID 8 (E): -2.094 -0.250 ----- -0.257 -0.657 -0.761 RESID 9 (T): 3.815 -0.280 0.229 0.445 -2.407 0.916 RESID 10 (V): 5.515 -0.073 1.016 1.304 -1.876 -0.076 RESID 11 (V): 0.592 0.049 -1.192 -1.964 -0.013 0.266 RESID 12 (I): -1.581 0.027 0.419 -0.841 0.845 0.418 RESID 13 (A): -3.989 0.038 ----- -0.329 0.058 -0.503 RESID 14 (L): 2.533 -0.300 -0.860 -0.636 1.137 0.704 RESID 15 (Y): -5.095 0.036 -0.662 -2.448 0.054 -0.890 RESID 16 (D): -3.253 -0.220 1.060 -0.325 -0.162 -0.335 RESID 17 (Y): -2.346 0.539 -0.655 -0.942 1.995 0.907 RESID 18 (Q): 0.763 0.280 0.068 -0.154 -2.514 0.478 RESID 19 (T): -0.765 0.064 ----- -1.089 -1.179 -0.031 RESID 20 (N): 0.759 0.168 ----- -1.389 0.326 0.081 RESID 21 (D): 5.413 -0.211 1.321 0.053 -0.317 0.605 RESID 22 (P): ----- 0.176 ----- 0.214 -0.158 ----- RESID 23 (Q): -1.881 0.368 ----- -1.692 0.615 0.342 RESID 24 (E): 4.042 0.386 -0.754 -0.087 1.288 0.258 RESID 25 (L): 1.602 -0.274 ----- 0.084 0.508 -1.301 RESID 26 (A): 3.404 -0.055 ----- 0.853 -1.827 -0.434 RESID 27 (L): -3.238 0.346 ----- -0.955 0.605 0.670 RESID 28 (R): 2.279 0.331 0.249 -0.794 -0.780 -0.141 RESID 29 (R): -0.870 -0.567 -0.317 0.431 -0.204 0.153 RESID 30 (N): -2.686 -0.159 ----- 1.202 -0.329 0.472 RESID 31 (E): 4.921 -0.170 ----- 1.597 -3.851 0.273 RESID 32 (E): 0.100 -0.320 0.563 -0.174 -1.325 -0.431 RESID 33 (Y): 0.000 -0.349 -1.122 -0.605 -0.583 0.311 RESID 34 (C): -4.101 0.423 0.426 -2.337 1.147 0.088 RESID 35 (L): -0.445 0.203 ----- -0.694 1.026 0.480 RESID 36 (L): 1.455 -0.142 0.206 0.219 -0.867 0.007 RESID 37 (D): -5.023 -0.110 1.232 0.888 -0.513 -0.437 RESID 38 (S): 5.671 0.125 0.707 -0.306 -1.781 0.490 RESID 39 (S): -1.619 -0.379 1.246 2.990 -0.969 0.213 RESID 40 (E): 5.181 0.341 0.804 -0.630 -2.114 1.456 RESID 41 (I): -4.929 0.622 2.003 0.453 0.114 -0.287 RESID 42 (H): -1.454 -0.035 -0.498 -0.336 1.275 0.882 RESID 43 (W): 6.646 0.168 0.539 -0.462 1.010 -0.012 RESID 44 (W): -0.336 0.356 -1.392 -1.668 0.704 0.179 RESID 45 (R): -2.894 -0.198 0.466 -0.897 1.685 -0.252 RESID 46 (V): 1.518 0.276 -0.763 -0.819 0.260 -0.071 RESID 47 (Q): -1.178 0.526 0.797 -0.736 1.819 0.418 RESID 48 (D): -0.835 0.195 1.388 -1.810 0.663 0.240 RESID 49 (R): -0.304 -0.106 1.095 0.125 -0.238 0.279 RESID 50 (N): -0.113 0.095 ----- -0.996 -0.086 -0.005 RESID 51 (G): 0.558 ----- ----- 0.641 ----- 0.114 RESID 52 (H): 4.170 -0.053 -0.063 0.258 -2.764 0.561 RESID 53 (E): -3.907 0.452 0.369 -1.616 2.369 -0.067 RESID 54 (G): -2.386 ----- ----- -0.043 ----- -0.377 RESID 55 (Y): 0.263 0.066 0.301 0.876 0.200 0.634 RESID 56 (V): -3.164 0.241 -1.356 -0.437 -1.356 0.193 RESID 57 (P): ----- -0.810 ----- -1.061 -1.526 ----- RESID 58 (S): 2.332 -0.904 0.146 -0.036 -1.544 -0.243 RESID 59 (S): -2.470 0.078 ----- -1.365 -0.334 -0.738 RESID 60 (Y): 5.592 -0.200 -0.155 1.179 -1.548 0.168 RESID 61 (L): -1.871 0.005 0.636 -0.316 -0.023 -0.561 RESID 62 (V): -6.214 0.200 -1.355 -0.560 1.234 -0.108 RESID 63 (E): -3.629 -0.052 -0.076 0.189 0.205 -0.038 RESID 64 (K): -1.632 -0.052 -0.169 0.491 1.401 0.000 RESID 65 (S): 2.559 0.518 -0.153 -1.865 0.117 -0.027 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 60 Average Difference: 0.124 +/- 3.134 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 67 Average Difference: -0.004 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 45 Average Difference: -0.130 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 64 Average Difference: 0.282 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 61 Average Difference: 0.170 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 60 Average Difference: -0.104 +/- 0.493 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.500 -0.046 RESID 2 (P): CA 62.989 62.989 62.740 0.249 RESID 2 (P): CB 32.198 32.198 31.399 0.799 RESID 3 (L): N 122.257 122.257 126.091 -3.834 RESID 3 (L): HA 4.306 4.306 4.209 0.097 RESID 3 (L): C 177.896 177.896 176.680 1.216 RESID 3 (L): CA 55.428 55.428 55.072 0.356 RESID 3 (L): CB 41.933 41.933 41.743 0.190 RESID 3 (L): H 8.577 8.577 8.090 0.487 RESID 4 (G): N 110.428 110.428 111.815 -1.387 RESID 4 (G): C 173.937 173.937 173.220 0.717 RESID 4 (G): CA 45.110 45.110 44.262 0.848 RESID 4 (G): H 8.556 8.556 8.121 0.435 RESID 5 (S): N 117.126 117.126 116.721 0.405 RESID 5 (S): HA 4.763 4.763 4.778 -0.015 RESID 5 (S): C 172.943 172.943 173.635 -0.692 RESID 5 (S): CA 56.352 56.352 55.838 0.514 RESID 5 (S): CB 63.008 63.008 64.787 -1.780 RESID 5 (S): H 8.045 8.045 8.263 -0.218 RESID 6 (P): HA 4.454 4.454 4.369 0.085 RESID 6 (P): CA 63.333 63.333 63.765 -0.432 RESID 6 (P): CB 31.786 31.786 32.289 -0.503 RESID 7 (E): N 119.707 119.707 117.996 1.711 RESID 7 (E): HA 4.255 4.255 4.434 -0.179 RESID 7 (E): C 176.152 176.152 175.431 0.721 RESID 7 (E): CA 56.244 56.244 56.192 0.052 RESID 7 (E): CB 29.729 29.729 30.831 -1.102 RESID 7 (E): H 8.362 8.362 8.106 0.256 RESID 8 (E): N 121.201 121.201 125.398 -4.197 RESID 8 (E): HA 4.293 4.293 4.502 -0.209 RESID 8 (E): CA 56.216 56.216 55.871 0.345 RESID 8 (E): CB 30.152 30.152 28.678 1.474 RESID 8 (E): H 8.204 8.204 8.607 -0.402 RESID 9 (T): N 120.092 120.092 115.294 4.798 RESID 9 (T): HA 4.382 4.382 4.594 -0.212 RESID 9 (T): C 172.862 172.862 173.011 -0.149 RESID 9 (T): CA 62.473 62.473 61.786 0.687 RESID 9 (T): CB 69.635 69.635 72.054 -2.419 RESID 9 (T): H 8.721 8.721 7.729 0.992 RESID 10 (V): N 128.029 128.029 122.688 5.341 RESID 10 (V): HA 4.788 4.788 4.946 -0.158 RESID 10 (V): C 175.761 175.761 174.804 0.957 RESID 10 (V): CA 61.658 61.658 60.355 1.302 RESID 10 (V): CB 32.897 32.897 34.666 -1.770 RESID 10 (V): H 8.686 8.686 8.715 -0.029 RESID 11 (V): N 119.001 119.001 118.524 0.477 RESID 11 (V): HA 5.253 5.253 5.095 0.158 RESID 11 (V): C 173.464 173.464 174.851 -1.387 RESID 11 (V): CA 57.635 57.635 60.171 -2.536 RESID 11 (V): CB 35.021 35.021 35.294 -0.273 RESID 11 (V): H 9.205 9.205 8.853 0.352 RESID 12 (I): N 121.019 121.019 123.318 -2.299 RESID 12 (I): HA 5.075 5.075 5.059 0.016 RESID 12 (I): C 176.267 176.267 175.994 0.273 RESID 12 (I): CA 58.517 58.517 59.317 -0.800 RESID 12 (I): CB 40.875 40.875 39.696 1.179 RESID 12 (I): H 9.408 9.408 8.965 0.443 RESID 13 (A): N 125.370 125.370 129.341 -3.971 RESID 13 (A): HA 4.997 4.997 4.993 0.004 RESID 13 (A): CA 51.284 51.284 51.490 -0.206 RESID 13 (A): CB 20.026 20.026 20.048 -0.022 RESID 13 (A): H 8.174 8.174 9.024 -0.850 RESID 14 (L): N 126.292 126.292 123.253 3.039 RESID 14 (L): HA 3.891 3.891 4.163 -0.272 RESID 14 (L): C 175.664 175.664 176.054 -0.390 RESID 14 (L): CA 55.631 55.631 55.923 -0.292 RESID 14 (L): CB 43.662 43.662 42.486 1.176 RESID 14 (L): H 9.409 9.409 8.352 1.057 RESID 15 (Y): N 110.511 110.511 113.349 -2.838 RESID 15 (Y): HA 4.729 4.729 4.744 -0.015 RESID 15 (Y): C 173.709 173.709 174.091 -0.382 RESID 15 (Y): CA 53.305 53.305 56.155 -2.850 RESID 15 (Y): CB 42.243 42.243 42.398 -0.155 RESID 15 (Y): H 6.906 6.906 7.561 -0.655 RESID 16 (D): N 117.114 117.114 121.736 -4.622 RESID 16 (D): HA 4.438 4.438 4.614 -0.176 RESID 16 (D): C 175.990 175.990 175.223 0.767 RESID 16 (D): CA 54.348 54.348 54.289 0.059 RESID 16 (D): CB 39.512 39.512 39.981 -0.469 RESID 16 (D): H 8.282 8.282 8.617 -0.335 RESID 17 (Y): N 121.848 121.848 126.061 -4.213 RESID 17 (Y): HA 4.915 4.915 4.383 0.532 RESID 17 (Y): C 173.775 173.775 174.504 -0.729 RESID 17 (Y): CA 57.555 57.555 58.596 -1.040 RESID 17 (Y): CB 42.072 42.072 40.118 1.954 RESID 17 (Y): H 8.722 8.722 7.836 0.886 RESID 18 (Q): N 126.102 126.102 124.968 1.134 RESID 18 (Q): HA 4.512 4.512 4.211 0.301 RESID 18 (Q): C 173.896 173.896 174.123 -0.227 RESID 18 (Q): CA 54.011 54.011 54.371 -0.360 RESID 18 (Q): CB 29.729 29.729 31.798 -2.069 RESID 18 (Q): H 7.966 7.966 7.582 0.384 RESID 19 (T): N 114.963 114.963 116.771 -1.808 RESID 19 (T): HA 4.333 4.333 4.271 0.062 RESID 19 (T): CA 59.704 59.704 60.999 -1.296 RESID 19 (T): CB 68.914 68.914 69.767 -0.853 RESID 19 (T): H 7.959 7.959 8.010 -0.051 RESID 20 (N): N 121.557 121.557 121.831 -0.274 RESID 20 (N): HA 4.909 4.909 4.837 0.072 RESID 20 (N): CA 52.183 52.183 53.974 -1.791 RESID 20 (N): CB 39.673 39.673 39.249 0.424 RESID 20 (N): H 8.707 8.707 8.749 -0.042 RESID 21 (D): N 124.744 124.744 119.308 5.436 RESID 21 (D): HA 4.859 4.859 5.037 -0.178 RESID 21 (D): C 176.104 176.104 174.972 1.132 RESID 21 (D): CA 51.806 51.806 51.482 0.324 RESID 21 (D): CB 42.907 42.907 43.048 -0.141 RESID 21 (D): H 8.337 8.337 7.708 0.629 RESID 22 (P): HA 4.498 4.498 4.291 0.207 RESID 22 (P): CA 64.412 64.412 64.100 0.312 RESID 22 (P): CB 32.198 32.198 32.404 -0.206 RESID 23 (Q): N 116.081 116.081 118.144 -2.063 RESID 23 (Q): HA 4.564 4.564 4.186 0.378 RESID 23 (Q): CA 55.894 55.894 57.503 -1.609 RESID 23 (Q): CB 29.403 29.403 28.760 0.643 RESID 23 (Q): H 8.906 8.906 8.571 0.335 RESID 24 (E): N 120.362 120.362 116.446 3.916 RESID 24 (E): HA 5.357 5.357 4.911 0.446 RESID 24 (E): C 174.507 174.507 175.358 -0.851 RESID 24 (E): CA 55.002 55.002 55.268 -0.266 RESID 24 (E): CB 33.242 33.242 31.703 1.539 RESID 24 (E): H 7.892 7.892 7.628 0.264 RESID 25 (L): N 121.981 121.981 120.317 1.664 RESID 25 (L): HA 4.397 4.397 4.666 -0.269 RESID 25 (L): CA 53.209 53.209 53.133 0.076 RESID 25 (L): CB 45.446 45.446 44.893 0.553 RESID 25 (L): H 7.556 7.556 8.841 -1.285 RESID 26 (A): N 124.532 124.532 120.835 3.697 RESID 26 (A): HA 4.579 4.579 4.657 -0.078 RESID 26 (A): CA 51.605 51.605 50.706 0.899 RESID 26 (A): CB 19.224 19.224 21.194 -1.970 RESID 26 (A): H 7.822 7.822 8.243 -0.421 RESID 27 (L): N 116.990 116.990 121.203 -4.213 RESID 27 (L): HA 5.016 5.016 4.601 0.415 RESID 27 (L): CA 52.773 52.773 53.697 -0.924 RESID 27 (L): CB 45.090 45.090 44.718 0.372 RESID 27 (L): H 8.665 8.665 8.016 0.649 RESID 28 (R): N 123.396 123.396 120.997 2.399 RESID 28 (R): HA 4.977 4.977 4.692 0.285 RESID 28 (R): C 174.617 174.617 174.786 -0.169 RESID 28 (R): CA 53.546 53.546 53.597 -0.051 RESID 28 (R): CB 32.304 32.304 33.708 -1.404 RESID 28 (R): H 8.317 8.317 8.339 -0.022 RESID 29 (R): N 123.761 123.761 124.254 -0.493 RESID 29 (R): HA 3.355 3.355 3.925 -0.570 RESID 29 (R): C 176.348 176.348 176.582 -0.234 RESID 29 (R): CA 57.956 57.956 57.798 0.158 RESID 29 (R): CB 30.210 30.210 30.412 -0.202 RESID 29 (R): H 8.893 8.893 8.675 0.218 RESID 30 (N): N 117.450 117.450 120.399 -2.949 RESID 30 (N): HA 4.222 4.222 4.301 -0.079 RESID 30 (N): CA 55.647 55.647 54.596 1.051 RESID 30 (N): CB 37.437 37.437 37.552 -0.115 RESID 30 (N): H 9.223 9.223 8.784 0.439 RESID 31 (E): N 122.520 122.520 116.481 6.039 RESID 31 (E): HA 4.394 4.394 4.561 -0.167 RESID 31 (E): CA 56.585 56.585 54.426 2.159 RESID 31 (E): CB 29.606 29.606 33.442 -3.836 RESID 31 (E): H 8.396 8.396 8.057 0.339 RESID 32 (E): N 118.984 118.984 120.154 -1.170 RESID 32 (E): HA 5.023 5.023 5.344 -0.321 RESID 32 (E): C 175.566 175.566 175.099 0.467 RESID 32 (E): CA 54.853 54.853 55.046 -0.193 RESID 32 (E): CB 31.733 31.733 32.786 -1.053 RESID 32 (E): H 7.914 7.914 8.382 -0.468 RESID 33 (Y): N 118.809 118.809 119.663 -0.854 RESID 33 (Y): HA 4.674 4.674 5.025 -0.351 RESID 33 (Y): C 174.198 174.198 175.448 -1.250 RESID 33 (Y): CA 56.432 56.432 57.019 -0.587 RESID 33 (Y): CB 41.998 41.998 42.216 -0.218 RESID 33 (Y): H 9.329 9.329 8.989 0.340 RESID 34 (C): N 119.825 119.825 123.469 -3.644 RESID 34 (C): HA 4.940 4.940 4.406 0.534 RESID 34 (C): C 174.931 174.931 174.432 0.499 RESID 34 (C): CA 57.934 57.934 60.561 -2.627 RESID 34 (C): CB 28.335 28.335 27.029 1.306 RESID 34 (C): H 9.087 9.087 9.085 0.002 RESID 35 (L): N 128.148 128.148 126.431 1.717 RESID 35 (L): HA 4.321 4.321 4.133 0.188 RESID 35 (L): CA 55.429 55.429 56.041 -0.612 RESID 35 (L): CB 42.920 42.920 41.796 1.124 RESID 35 (L): H 8.936 8.936 8.465 0.471 RESID 36 (L): N 126.934 126.934 125.425 1.509 RESID 36 (L): HA 4.532 4.532 4.511 0.021 RESID 36 (L): C 177.391 177.391 177.183 0.208 RESID 36 (L): CA 55.300 55.300 55.295 0.004 RESID 36 (L): CB 42.714 42.714 43.441 -0.727 RESID 36 (L): H 8.853 8.853 8.888 -0.035 RESID 37 (D): N 115.232 115.232 119.230 -3.998 RESID 37 (D): HA 4.750 4.750 4.849 -0.099 RESID 37 (D): C 175.028 175.028 173.938 1.090 RESID 37 (D): CA 54.452 54.452 53.981 0.471 RESID 37 (D): CB 43.405 43.405 44.576 -1.171 RESID 37 (D): H 7.532 7.532 7.915 -0.383 RESID 38 (S): N 123.573 123.573 118.947 4.626 RESID 38 (S): HA 4.063 4.063 4.012 0.051 RESID 38 (S): C 173.969 173.969 173.632 0.337 RESID 38 (S): CA 56.644 56.644 56.762 -0.118 RESID 38 (S): CB 62.046 62.046 62.969 -0.923 RESID 38 (S): H 8.947 8.947 8.264 0.683 RESID 39 (S): N 118.573 118.573 120.768 -2.195 RESID 39 (S): HA 4.063 4.063 4.421 -0.358 RESID 39 (S): C 175.322 175.322 174.203 1.119 RESID 39 (S): CA 61.512 61.512 59.886 1.627 RESID 39 (S): CB 63.154 63.154 63.880 -0.726 RESID 39 (S): H 8.554 8.554 8.363 0.191 RESID 40 (E): N 124.126 124.126 119.381 4.745 RESID 40 (E): HA 4.706 4.706 4.524 0.182 RESID 40 (E): C 176.625 176.625 175.762 0.863 RESID 40 (E): CA 55.230 55.230 55.821 -0.591 RESID 40 (E): CB 29.889 29.889 32.356 -2.467 RESID 40 (E): H 8.791 8.791 7.407 1.384 RESID 41 (I): N 117.418 117.418 122.701 -5.283 RESID 41 (I): HA 4.008 4.008 3.473 0.535 RESID 41 (I): C 178.417 178.417 176.610 1.807 RESID 41 (I): CA 64.291 64.291 63.993 0.298 RESID 41 (I): CB 38.069 38.069 38.022 0.047 RESID 41 (I): H 8.193 8.193 8.803 -0.610 RESID 42 (H): N 116.423 116.423 118.435 -2.012 RESID 42 (H): HA 4.363 4.363 4.376 -0.013 RESID 42 (H): C 175.419 175.419 175.664 -0.245 RESID 42 (H): CA 57.635 57.635 58.933 -1.298 RESID 42 (H): CB 30.931 30.931 29.822 1.109 RESID 42 (H): H 8.647 8.647 8.422 0.225 RESID 43 (W): N 121.017 121.017 114.146 6.871 RESID 43 (W): HA 5.171 5.171 5.006 0.165 RESID 43 (W): C 174.198 174.198 173.821 0.377 RESID 43 (W): CA 55.711 55.711 56.085 -0.374 RESID 43 (W): CB 31.733 31.733 30.741 0.992 RESID 43 (W): H 7.448 7.448 7.486 -0.038 RESID 44 (W): N 124.515 124.515 124.876 -0.361 RESID 44 (W): HA 5.530 5.530 5.188 0.342 RESID 44 (W): C 174.637 174.637 176.067 -1.430 RESID 44 (W): CA 53.242 53.242 54.916 -1.674 RESID 44 (W): CB 32.245 32.245 31.459 0.786 RESID 44 (W): H 9.259 9.259 9.024 0.235 RESID 45 (R): N 122.961 122.961 125.602 -2.641 RESID 45 (R): HA 4.725 4.725 5.002 -0.277 RESID 45 (R): C 175.760 175.760 175.501 0.259 RESID 45 (R): CA 55.069 55.069 55.811 -0.742 RESID 45 (R): CB 32.295 32.295 30.543 1.752 RESID 45 (R): H 8.893 8.893 9.132 -0.239 RESID 46 (V): N 119.847 119.847 117.808 2.039 RESID 46 (V): HA 5.397 5.397 5.132 0.265 RESID 46 (V): C 172.878 172.878 173.697 -0.819 RESID 46 (V): CA 58.437 58.437 59.306 -0.869 RESID 46 (V): CB 36.644 36.644 36.408 0.236 RESID 46 (V): H 8.842 8.842 8.907 -0.065 RESID 47 (Q): N 118.413 118.413 119.353 -0.940 RESID 47 (Q): HA 5.676 5.676 5.166 0.510 RESID 47 (Q): C 176.056 176.056 175.015 1.041 RESID 47 (Q): CA 53.359 53.359 54.098 -0.739 RESID 47 (Q): CB 34.650 34.650 33.040 1.610 RESID 47 (Q): H 8.946 8.946 8.614 0.332 RESID 48 (D): N 125.868 125.868 126.367 -0.499 RESID 48 (D): HA 5.055 5.055 4.925 0.130 RESID 48 (D): C 178.107 178.107 176.814 1.293 RESID 48 (D): CA 52.421 52.421 54.158 -1.737 RESID 48 (D): CB 42.920 42.920 42.130 0.790 RESID 48 (D): H 9.215 9.215 8.920 0.295 RESID 49 (R): N 117.439 117.439 118.094 -0.655 RESID 49 (R): HA 4.188 4.188 4.344 -0.156 RESID 49 (R): C 176.658 176.658 175.915 0.743 RESID 49 (R): CA 57.315 57.315 56.996 0.319 RESID 49 (R): CB 29.160 29.160 29.537 -0.377 RESID 49 (R): H 8.927 8.927 8.704 0.223 RESID 50 (N): N 117.432 117.432 116.502 0.930 RESID 50 (N): HA 4.884 4.884 4.848 0.036 RESID 50 (N): CA 52.473 52.473 53.593 -1.120 RESID 50 (N): CB 39.704 39.704 39.859 -0.155 RESID 50 (N): H 8.297 8.297 8.308 -0.011 RESID 51 (G): N 107.556 107.556 107.090 0.466 RESID 51 (G): CA 45.298 45.298 44.655 0.643 RESID 51 (G): H 8.134 8.134 8.024 0.110 RESID 52 (H): N 121.945 121.945 117.969 3.976 RESID 52 (H): HA 4.801 4.801 4.861 -0.060 RESID 52 (H): C 173.644 173.644 173.678 -0.034 RESID 52 (H): CA 55.069 55.069 54.847 0.222 RESID 52 (H): CB 28.766 28.766 31.475 -2.709 RESID 52 (H): H 8.628 8.628 8.112 0.516 RESID 53 (E): N 120.372 120.372 124.510 -4.138 RESID 53 (E): HA 5.797 5.797 5.381 0.416 RESID 53 (E): C 176.136 176.136 176.037 0.099 RESID 53 (E): CA 53.866 53.866 55.311 -1.445 RESID 53 (E): CB 34.059 34.059 32.502 1.557 RESID 53 (E): H 8.742 8.742 8.834 -0.092 RESID 54 (G): N 105.868 105.868 109.355 -3.487 RESID 54 (G): CA 45.240 45.240 45.426 -0.186 RESID 54 (G): H 8.456 8.456 8.825 -0.369 RESID 55 (Y): N 119.076 119.076 118.388 0.688 RESID 55 (Y): HA 5.340 5.340 5.298 0.042 RESID 55 (Y): C 176.152 176.152 175.789 0.363 RESID 55 (Y): CA 58.838 58.838 58.114 0.724 RESID 55 (Y): CB 40.715 40.715 40.788 -0.073 RESID 55 (Y): H 8.862 8.862 8.387 0.475 RESID 56 (V): N 112.136 112.136 115.061 -2.925 RESID 56 (V): HA 4.831 4.831 4.573 0.258 RESID 56 (V): C 172.084 172.084 173.673 -1.589 RESID 56 (V): CA 57.466 57.466 58.331 -0.865 RESID 56 (V): CB 33.363 33.363 34.884 -1.521 RESID 56 (V): H 9.177 9.177 8.910 0.267 RESID 57 (P): HA 3.815 3.815 4.551 -0.736 RESID 57 (P): CA 61.271 61.271 62.428 -1.157 RESID 57 (P): CB 30.548 30.548 31.964 -1.416 RESID 58 (S): N 122.141 122.141 119.640 2.501 RESID 58 (S): HA 2.809 2.809 3.692 -0.883 RESID 58 (S): C 176.101 176.101 176.004 0.097 RESID 58 (S): CA 60.150 60.150 60.156 -0.006 RESID 58 (S): CB 60.053 60.053 61.652 -1.599 RESID 58 (S): H 7.825 7.825 8.085 -0.260 RESID 59 (S): N 114.671 114.671 116.156 -1.485 RESID 59 (S): HA 4.116 4.116 4.095 0.021 RESID 59 (S): CA 59.400 59.400 60.657 -1.257 RESID 59 (S): CB 62.527 62.527 62.958 -0.431 RESID 59 (S): H 7.771 7.771 8.454 -0.683 RESID 60 (Y): N 122.029 122.029 117.661 4.368 RESID 60 (Y): HA 4.512 4.512 4.774 -0.262 RESID 60 (Y): C 174.036 174.036 173.986 0.050 RESID 60 (Y): CA 57.796 57.796 56.787 1.009 RESID 60 (Y): CB 37.427 37.427 39.018 -1.591 RESID 60 (Y): H 7.609 7.609 7.526 0.083 RESID 61 (L): N 119.136 119.136 120.776 -1.640 RESID 61 (L): HA 5.403 5.403 5.453 -0.050 RESID 61 (L): C 175.794 175.794 175.820 -0.026 RESID 61 (L): CA 53.465 53.465 53.681 -0.216 RESID 61 (L): CB 46.585 46.585 46.478 0.107 RESID 61 (L): H 7.307 7.307 7.821 -0.514 RESID 62 (V): N 116.156 116.156 122.666 -6.510 RESID 62 (V): HA 4.630 4.630 4.400 0.230 RESID 62 (V): C 174.165 174.165 175.526 -1.361 RESID 62 (V): CA 59.640 59.640 59.882 -0.242 RESID 62 (V): CB 35.663 35.663 34.635 1.028 RESID 62 (V): H 8.635 8.635 8.998 -0.363 RESID 63 (E): N 124.844 124.844 128.282 -3.438 RESID 63 (E): HA 4.418 4.418 4.350 0.068 RESID 63 (E): C 176.234 176.234 176.320 -0.086 RESID 63 (E): CA 57.475 57.475 57.446 0.029 RESID 63 (E): CB 30.049 30.049 29.852 0.197 RESID 63 (E): H 8.884 8.884 8.919 -0.035 RESID 64 (K): N 125.773 125.773 128.402 -2.629 RESID 64 (K): HA 4.179 4.179 4.234 -0.055 RESID 64 (K): C 176.038 176.038 175.433 0.605 RESID 64 (K): CA 56.803 56.803 56.574 0.229 RESID 64 (K): CB 33.578 33.578 31.773 1.805 RESID 64 (K): H 8.496 8.496 8.499 -0.003 RESID 65 (S): N 121.732 121.732 120.508 1.224 RESID 65 (S): HA 4.789 4.789 4.871 -0.082 RESID 65 (S): C 172.796 172.796 172.186 0.610 RESID 65 (S): CA 56.112 56.112 57.076 -0.964 RESID 65 (S): CB 63.169 63.169 65.233 -2.064 RESID 65 (S): H 8.620 8.620 7.958 0.662 N HA C CA CB H RESID 3 (L): -3.834 0.097 1.216 0.356 0.190 0.487 RESID 4 (G): -1.387 ----- 0.717 0.848 ----- 0.435 RESID 5 (S): 0.405 -0.015 -0.692 0.514 -1.780 -0.218 RESID 6 (P): ----- 0.085 ----- -0.432 -0.503 ----- RESID 7 (E): 1.711 -0.179 0.721 0.052 -1.102 0.256 RESID 8 (E): -4.197 -0.209 ----- 0.345 1.474 -0.402 RESID 9 (T): 4.798 -0.212 -0.149 0.687 -2.419 0.992 RESID 10 (V): 5.341 -0.158 0.957 1.302 -1.770 -0.029 RESID 11 (V): 0.477 0.158 -1.387 -2.536 -0.273 0.352 RESID 12 (I): -2.299 0.016 0.273 -0.800 1.179 0.443 RESID 13 (A): -3.971 0.004 ----- -0.206 -0.022 -0.850 RESID 14 (L): 3.039 -0.272 -0.390 -0.292 1.176 1.057 RESID 15 (Y): -2.838 -0.015 -0.382 -2.850 -0.155 -0.655 RESID 16 (D): -4.622 -0.176 0.767 0.059 -0.469 -0.335 RESID 17 (Y): -4.213 0.532 -0.729 -1.040 1.954 0.886 RESID 18 (Q): 1.134 0.301 -0.227 -0.360 -2.069 0.384 RESID 19 (T): -1.808 0.062 ----- -1.296 -0.853 -0.051 RESID 20 (N): -0.274 0.072 ----- -1.791 0.424 -0.042 RESID 21 (D): 5.436 -0.178 1.132 0.324 -0.141 0.629 RESID 22 (P): ----- 0.207 ----- 0.312 -0.206 ----- RESID 23 (Q): -2.063 0.378 ----- -1.609 0.643 0.335 RESID 24 (E): 3.916 0.446 -0.851 -0.266 1.539 0.264 RESID 25 (L): 1.664 -0.269 ----- 0.076 0.553 -1.285 RESID 26 (A): 3.697 -0.078 ----- 0.899 -1.970 -0.421 RESID 27 (L): -4.213 0.415 ----- -0.924 0.372 0.649 RESID 28 (R): 2.399 0.285 -0.169 -0.051 -1.404 -0.022 RESID 29 (R): -0.493 -0.570 -0.234 0.158 -0.202 0.218 RESID 30 (N): -2.949 -0.079 ----- 1.051 -0.115 0.439 RESID 31 (E): 6.039 -0.167 ----- 2.159 -3.836 0.339 RESID 32 (E): -1.170 -0.321 0.467 -0.193 -1.053 -0.468 RESID 33 (Y): -0.854 -0.351 -1.250 -0.587 -0.218 0.340 RESID 34 (C): -3.644 0.534 0.499 -2.627 1.306 0.002 RESID 35 (L): 1.717 0.188 ----- -0.612 1.124 0.471 RESID 36 (L): 1.509 0.021 0.208 0.004 -0.727 -0.035 RESID 37 (D): -3.998 -0.099 1.090 0.471 -1.171 -0.383 RESID 38 (S): 4.626 0.051 0.337 -0.118 -0.923 0.683 RESID 39 (S): -2.195 -0.358 1.119 1.627 -0.726 0.191 RESID 40 (E): 4.745 0.182 0.863 -0.591 -2.467 1.384 RESID 41 (I): -5.283 0.535 1.807 0.298 0.047 -0.610 RESID 42 (H): -2.012 -0.013 -0.245 -1.298 1.109 0.225 RESID 43 (W): 6.871 0.165 0.377 -0.374 0.992 -0.038 RESID 44 (W): -0.361 0.342 -1.430 -1.674 0.786 0.235 RESID 45 (R): -2.641 -0.277 0.259 -0.742 1.752 -0.239 RESID 46 (V): 2.039 0.265 -0.819 -0.869 0.236 -0.065 RESID 47 (Q): -0.940 0.510 1.041 -0.739 1.610 0.332 RESID 48 (D): -0.499 0.130 1.293 -1.737 0.790 0.295 RESID 49 (R): -0.655 -0.156 0.743 0.319 -0.377 0.223 RESID 50 (N): 0.930 0.036 ----- -1.120 -0.155 -0.011 RESID 51 (G): 0.466 ----- ----- 0.643 ----- 0.110 RESID 52 (H): 3.976 -0.060 -0.034 0.222 -2.709 0.516 RESID 53 (E): -4.138 0.416 0.099 -1.445 1.557 -0.092 RESID 54 (G): -3.487 ----- ----- -0.186 ----- -0.369 RESID 55 (Y): 0.688 0.042 0.363 0.724 -0.073 0.475 RESID 56 (V): -2.925 0.258 -1.589 -0.865 -1.521 0.267 RESID 57 (P): ----- -0.736 ----- -1.157 -1.416 ----- RESID 58 (S): 2.501 -0.883 0.097 -0.006 -1.599 -0.260 RESID 59 (S): -1.485 0.021 ----- -1.257 -0.431 -0.683 RESID 60 (Y): 4.368 -0.262 0.050 1.009 -1.591 0.083 RESID 61 (L): -1.640 -0.050 -0.026 -0.216 0.107 -0.514 RESID 62 (V): -6.510 0.230 -1.361 -0.242 1.028 -0.363 RESID 63 (E): -3.438 0.068 -0.086 0.029 0.197 -0.035 RESID 64 (K): -2.629 -0.055 0.605 0.229 1.805 -0.003 RESID 65 (S): 1.224 -0.082 0.610 -0.964 -2.064 0.662 DATA CS_STAT_INFO N RMS: 3.243 ppm Count: 60 Average Difference: 0.232 +/- 3.262 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 67 Average Difference: -0.010 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.812 ppm Count: 45 Average Difference: -0.126 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 64 Average Difference: 0.299 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 61 Average Difference: 0.226 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 60 Average Difference: -0.103 +/- 0.485 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.570 -0.116 RESID 2 (P): CA 62.989 62.989 62.807 0.182 RESID 2 (P): CB 32.198 32.198 32.828 -0.630 RESID 3 (L): N 122.257 122.257 122.134 0.123 RESID 3 (L): HA 4.306 4.306 4.446 -0.140 RESID 3 (L): C 177.896 177.896 178.218 -0.322 RESID 3 (L): CA 55.428 55.428 55.045 0.383 RESID 3 (L): CB 41.933 41.933 42.001 -0.068 RESID 3 (L): H 8.577 8.577 8.344 0.233 RESID 4 (G): N 110.428 110.428 105.701 4.727 RESID 4 (G): C 173.937 173.937 174.988 -1.051 RESID 4 (G): CA 45.110 45.110 44.804 0.306 RESID 4 (G): H 8.556 8.556 8.002 0.554 RESID 5 (S): N 117.126 117.126 117.790 -0.664 RESID 5 (S): HA 4.763 4.763 4.521 0.242 RESID 5 (S): C 172.943 172.943 173.557 -0.614 RESID 5 (S): CA 56.352 56.352 57.676 -1.325 RESID 5 (S): CB 63.008 63.008 63.383 -0.375 RESID 5 (S): H 8.045 8.045 7.881 0.164 RESID 6 (P): HA 4.454 4.454 4.391 0.063 RESID 6 (P): CA 63.333 63.333 63.083 0.250 RESID 6 (P): CB 31.786 31.786 30.104 1.682 RESID 7 (E): N 119.707 119.707 119.154 0.553 RESID 7 (E): HA 4.255 4.255 4.662 -0.407 RESID 7 (E): C 176.152 176.152 176.040 0.112 RESID 7 (E): CA 56.244 56.244 55.524 0.720 RESID 7 (E): CB 29.729 29.729 29.738 -0.009 RESID 7 (E): H 8.362 8.362 8.048 0.314 RESID 8 (E): N 121.201 121.201 118.670 2.531 RESID 8 (E): HA 4.293 4.293 4.450 -0.157 RESID 8 (E): CA 56.216 56.216 55.268 0.948 RESID 8 (E): CB 30.152 30.152 29.502 0.650 RESID 8 (E): H 8.204 8.204 7.986 0.218 RESID 9 (T): N 120.092 120.092 115.491 4.601 RESID 9 (T): HA 4.382 4.382 4.630 -0.248 RESID 9 (T): C 172.862 172.862 172.873 -0.011 RESID 9 (T): CA 62.473 62.473 61.822 0.651 RESID 9 (T): CB 69.635 69.635 71.618 -1.983 RESID 9 (T): H 8.721 8.721 7.750 0.971 RESID 10 (V): N 128.029 128.029 122.009 6.020 RESID 10 (V): HA 4.788 4.788 4.917 -0.129 RESID 10 (V): C 175.761 175.761 174.926 0.835 RESID 10 (V): CA 61.658 61.658 60.339 1.319 RESID 10 (V): CB 32.897 32.897 34.489 -1.592 RESID 10 (V): H 8.686 8.686 8.717 -0.031 RESID 11 (V): N 119.001 119.001 117.188 1.813 RESID 11 (V): HA 5.253 5.253 5.124 0.129 RESID 11 (V): C 173.464 173.464 175.004 -1.540 RESID 11 (V): CA 57.635 57.635 59.504 -1.869 RESID 11 (V): CB 35.021 35.021 35.138 -0.117 RESID 11 (V): H 9.205 9.205 8.914 0.291 RESID 12 (I): N 121.019 121.019 122.653 -1.634 RESID 12 (I): HA 5.075 5.075 5.074 0.001 RESID 12 (I): C 176.267 176.267 176.059 0.208 RESID 12 (I): CA 58.517 58.517 59.313 -0.796 RESID 12 (I): CB 40.875 40.875 39.773 1.102 RESID 12 (I): H 9.408 9.408 8.977 0.431 RESID 13 (A): N 125.370 125.370 129.371 -4.001 RESID 13 (A): HA 4.997 4.997 4.961 0.036 RESID 13 (A): CA 51.284 51.284 51.668 -0.384 RESID 13 (A): CB 20.026 20.026 20.058 -0.032 RESID 13 (A): H 8.174 8.174 8.956 -0.782 RESID 14 (L): N 126.292 126.292 123.805 2.487 RESID 14 (L): HA 3.891 3.891 4.209 -0.318 RESID 14 (L): C 175.664 175.664 176.282 -0.618 RESID 14 (L): CA 55.631 55.631 55.578 0.053 RESID 14 (L): CB 43.662 43.662 42.681 0.981 RESID 14 (L): H 9.409 9.409 8.451 0.958 RESID 15 (Y): N 110.511 110.511 114.328 -3.817 RESID 15 (Y): HA 4.729 4.729 4.755 -0.026 RESID 15 (Y): C 173.709 173.709 173.797 -0.088 RESID 15 (Y): CA 53.305 53.305 56.115 -2.810 RESID 15 (Y): CB 42.243 42.243 42.227 0.016 RESID 15 (Y): H 6.906 6.906 7.632 -0.726 RESID 16 (D): N 117.114 117.114 121.279 -4.165 RESID 16 (D): HA 4.438 4.438 4.695 -0.257 RESID 16 (D): C 175.990 175.990 175.060 0.930 RESID 16 (D): CA 54.348 54.348 54.791 -0.443 RESID 16 (D): CB 39.512 39.512 39.985 -0.473 RESID 16 (D): H 8.282 8.282 8.682 -0.400 RESID 17 (Y): N 121.848 121.848 124.724 -2.876 RESID 17 (Y): HA 4.915 4.915 4.424 0.491 RESID 17 (Y): C 173.775 173.775 174.544 -0.769 RESID 17 (Y): CA 57.555 57.555 58.252 -0.697 RESID 17 (Y): CB 42.072 42.072 40.282 1.790 RESID 17 (Y): H 8.722 8.722 7.818 0.904 RESID 18 (Q): N 126.102 126.102 123.885 2.217 RESID 18 (Q): HA 4.512 4.512 4.286 0.226 RESID 18 (Q): C 173.896 173.896 173.638 0.258 RESID 18 (Q): CA 54.011 54.011 54.193 -0.182 RESID 18 (Q): CB 29.729 29.729 32.640 -2.911 RESID 18 (Q): H 7.966 7.966 7.509 0.457 RESID 19 (T): N 114.963 114.963 114.898 0.065 RESID 19 (T): HA 4.333 4.333 4.347 -0.014 RESID 19 (T): CA 59.704 59.704 60.324 -0.620 RESID 19 (T): CB 68.914 68.914 69.887 -0.973 RESID 19 (T): H 7.959 7.959 8.108 -0.149 RESID 20 (N): N 121.557 121.557 120.713 0.844 RESID 20 (N): HA 4.909 4.909 4.790 0.119 RESID 20 (N): CA 52.183 52.183 53.266 -1.083 RESID 20 (N): CB 39.673 39.673 38.581 1.092 RESID 20 (N): H 8.707 8.707 8.538 0.169 RESID 21 (D): N 124.744 124.744 120.229 4.515 RESID 21 (D): HA 4.859 4.859 5.050 -0.191 RESID 21 (D): C 176.104 176.104 175.102 1.002 RESID 21 (D): CA 51.806 51.806 51.525 0.281 RESID 21 (D): CB 42.907 42.907 43.193 -0.286 RESID 21 (D): H 8.337 8.337 7.782 0.555 RESID 22 (P): HA 4.498 4.498 4.304 0.194 RESID 22 (P): CA 64.412 64.412 64.087 0.325 RESID 22 (P): CB 32.198 32.198 32.449 -0.251 RESID 23 (Q): N 116.081 116.081 118.058 -1.977 RESID 23 (Q): HA 4.564 4.564 4.199 0.365 RESID 23 (Q): CA 55.894 55.894 57.399 -1.505 RESID 23 (Q): CB 29.403 29.403 28.797 0.607 RESID 23 (Q): H 8.906 8.906 8.587 0.319 RESID 24 (E): N 120.362 120.362 116.682 3.680 RESID 24 (E): HA 5.357 5.357 4.912 0.445 RESID 24 (E): C 174.507 174.507 175.411 -0.904 RESID 24 (E): CA 55.002 55.002 55.339 -0.337 RESID 24 (E): CB 33.242 33.242 31.663 1.579 RESID 24 (E): H 7.892 7.892 7.640 0.252 RESID 25 (L): N 121.981 121.981 120.608 1.373 RESID 25 (L): HA 4.397 4.397 4.648 -0.251 RESID 25 (L): CA 53.209 53.209 53.165 0.044 RESID 25 (L): CB 45.446 45.446 44.871 0.575 RESID 25 (L): H 7.556 7.556 8.855 -1.299 RESID 26 (A): N 124.532 124.532 120.880 3.652 RESID 26 (A): HA 4.579 4.579 4.693 -0.114 RESID 26 (A): CA 51.605 51.605 50.749 0.855 RESID 26 (A): CB 19.224 19.224 21.054 -1.830 RESID 26 (A): H 7.822 7.822 8.279 -0.457 RESID 27 (L): N 116.990 116.990 121.032 -4.042 RESID 27 (L): HA 5.016 5.016 4.659 0.357 RESID 27 (L): CA 52.773 52.773 53.808 -1.035 RESID 27 (L): CB 45.090 45.090 44.290 0.800 RESID 27 (L): H 8.665 8.665 8.148 0.517 RESID 28 (R): N 123.396 123.396 121.309 2.087 RESID 28 (R): HA 4.977 4.977 4.646 0.331 RESID 28 (R): C 174.617 174.617 174.793 -0.176 RESID 28 (R): CA 53.546 53.546 54.182 -0.636 RESID 28 (R): CB 32.304 32.304 33.076 -0.772 RESID 28 (R): H 8.317 8.317 8.670 -0.353 RESID 29 (R): N 123.761 123.761 125.307 -1.546 RESID 29 (R): HA 3.355 3.355 3.901 -0.546 RESID 29 (R): C 176.348 176.348 176.360 -0.012 RESID 29 (R): CA 57.956 57.956 57.850 0.106 RESID 29 (R): CB 30.210 30.210 30.537 -0.327 RESID 29 (R): H 8.893 8.893 8.640 0.253 RESID 30 (N): N 117.450 117.450 118.110 -0.660 RESID 30 (N): HA 4.222 4.222 4.357 -0.135 RESID 30 (N): CA 55.647 55.647 54.453 1.194 RESID 30 (N): CB 37.437 37.437 37.123 0.314 RESID 30 (N): H 9.223 9.223 8.654 0.569 RESID 31 (E): N 122.520 122.520 118.130 4.390 RESID 31 (E): HA 4.394 4.394 4.565 -0.171 RESID 31 (E): CA 56.585 56.585 55.246 1.339 RESID 31 (E): CB 29.606 29.606 33.688 -4.082 RESID 31 (E): H 8.396 8.396 8.185 0.211 RESID 32 (E): N 118.984 118.984 118.965 0.019 RESID 32 (E): HA 5.023 5.023 5.348 -0.325 RESID 32 (E): C 175.566 175.566 174.927 0.639 RESID 32 (E): CA 54.853 54.853 54.909 -0.056 RESID 32 (E): CB 31.733 31.733 33.072 -1.339 RESID 32 (E): H 7.914 7.914 8.390 -0.476 RESID 33 (Y): N 118.809 118.809 118.776 0.033 RESID 33 (Y): HA 4.674 4.674 5.040 -0.366 RESID 33 (Y): C 174.198 174.198 175.368 -1.170 RESID 33 (Y): CA 56.432 56.432 57.067 -0.635 RESID 33 (Y): CB 41.998 41.998 42.390 -0.392 RESID 33 (Y): H 9.329 9.329 8.918 0.411 RESID 34 (C): N 119.825 119.825 123.469 -3.644 RESID 34 (C): HA 4.940 4.940 4.416 0.524 RESID 34 (C): C 174.931 174.931 174.265 0.666 RESID 34 (C): CA 57.934 57.934 60.765 -2.831 RESID 34 (C): CB 28.335 28.335 27.576 0.759 RESID 34 (C): H 9.087 9.087 8.962 0.125 RESID 35 (L): N 128.148 128.148 127.211 0.937 RESID 35 (L): HA 4.321 4.321 4.095 0.226 RESID 35 (L): CA 55.429 55.429 56.120 -0.691 RESID 35 (L): CB 42.920 42.920 41.873 1.048 RESID 35 (L): H 8.936 8.936 8.458 0.478 RESID 36 (L): N 126.934 126.934 127.018 -0.084 RESID 36 (L): HA 4.532 4.532 4.486 0.046 RESID 36 (L): C 177.391 177.391 176.915 0.476 RESID 36 (L): CA 55.300 55.300 56.035 -0.736 RESID 36 (L): CB 42.714 42.714 43.521 -0.807 RESID 36 (L): H 8.853 8.853 9.079 -0.226 RESID 37 (D): N 115.232 115.232 119.766 -4.534 RESID 37 (D): HA 4.750 4.750 4.815 -0.065 RESID 37 (D): C 175.028 175.028 174.064 0.964 RESID 37 (D): CA 54.452 54.452 53.667 0.785 RESID 37 (D): CB 43.405 43.405 43.853 -0.448 RESID 37 (D): H 7.532 7.532 8.014 -0.482 RESID 38 (S): N 123.573 123.573 118.525 5.048 RESID 38 (S): HA 4.063 4.063 3.881 0.182 RESID 38 (S): C 173.969 173.969 173.906 0.063 RESID 38 (S): CA 56.644 56.644 56.868 -0.224 RESID 38 (S): CB 62.046 62.046 63.415 -1.369 RESID 38 (S): H 8.947 8.947 8.468 0.479 RESID 39 (S): N 118.573 118.573 119.840 -1.267 RESID 39 (S): HA 4.063 4.063 4.300 -0.237 RESID 39 (S): C 175.322 175.322 174.157 1.165 RESID 39 (S): CA 61.512 61.512 59.891 1.621 RESID 39 (S): CB 63.154 63.154 63.395 -0.241 RESID 39 (S): H 8.554 8.554 8.183 0.371 RESID 40 (E): N 124.126 124.126 117.228 6.898 RESID 40 (E): HA 4.706 4.706 4.358 0.348 RESID 40 (E): C 176.625 176.625 175.312 1.313 RESID 40 (E): CA 55.230 55.230 55.960 -0.730 RESID 40 (E): CB 29.889 29.889 31.307 -1.418 RESID 40 (E): H 8.791 8.791 7.199 1.592 RESID 41 (I): N 117.418 117.418 122.355 -4.937 RESID 41 (I): HA 4.008 4.008 3.334 0.674 RESID 41 (I): C 178.417 178.417 176.611 1.806 RESID 41 (I): CA 64.291 64.291 63.787 0.504 RESID 41 (I): CB 38.069 38.069 38.071 -0.002 RESID 41 (I): H 8.193 8.193 8.459 -0.266 RESID 42 (H): N 116.423 116.423 118.033 -1.610 RESID 42 (H): HA 4.363 4.363 4.380 -0.017 RESID 42 (H): C 175.419 175.419 175.682 -0.263 RESID 42 (H): CA 57.635 57.635 57.730 -0.095 RESID 42 (H): CB 30.931 30.931 29.853 1.078 RESID 42 (H): H 8.647 8.647 7.731 0.916 RESID 43 (W): N 121.017 121.017 113.831 7.186 RESID 43 (W): HA 5.171 5.171 4.954 0.217 RESID 43 (W): C 174.198 174.198 173.889 0.309 RESID 43 (W): CA 55.711 55.711 55.763 -0.052 RESID 43 (W): CB 31.733 31.733 30.881 0.852 RESID 43 (W): H 7.448 7.448 7.456 -0.008 RESID 44 (W): N 124.515 124.515 124.697 -0.182 RESID 44 (W): HA 5.530 5.530 5.193 0.337 RESID 44 (W): C 174.637 174.637 175.992 -1.355 RESID 44 (W): CA 53.242 53.242 54.796 -1.554 RESID 44 (W): CB 32.245 32.245 31.688 0.557 RESID 44 (W): H 9.259 9.259 9.056 0.203 RESID 45 (R): N 122.961 122.961 126.191 -3.230 RESID 45 (R): HA 4.725 4.725 4.959 -0.234 RESID 45 (R): C 175.760 175.760 175.271 0.489 RESID 45 (R): CA 55.069 55.069 56.117 -1.048 RESID 45 (R): CB 32.295 32.295 30.487 1.808 RESID 45 (R): H 8.893 8.893 9.307 -0.414 RESID 46 (V): N 119.847 119.847 117.785 2.062 RESID 46 (V): HA 5.397 5.397 5.166 0.231 RESID 46 (V): C 172.878 172.878 173.712 -0.834 RESID 46 (V): CA 58.437 58.437 58.603 -0.166 RESID 46 (V): CB 36.644 36.644 36.080 0.564 RESID 46 (V): H 8.842 8.842 8.931 -0.089 RESID 47 (Q): N 118.413 118.413 119.922 -1.509 RESID 47 (Q): HA 5.676 5.676 5.249 0.427 RESID 47 (Q): C 176.056 176.056 175.377 0.679 RESID 47 (Q): CA 53.359 53.359 53.987 -0.628 RESID 47 (Q): CB 34.650 34.650 32.826 1.824 RESID 47 (Q): H 8.946 8.946 8.579 0.367 RESID 48 (D): N 125.868 125.868 126.816 -0.948 RESID 48 (D): HA 5.055 5.055 4.890 0.165 RESID 48 (D): C 178.107 178.107 176.798 1.309 RESID 48 (D): CA 52.421 52.421 54.031 -1.609 RESID 48 (D): CB 42.920 42.920 42.011 0.909 RESID 48 (D): H 9.215 9.215 8.960 0.255 RESID 49 (R): N 117.439 117.439 118.691 -1.252 RESID 49 (R): HA 4.188 4.188 4.315 -0.127 RESID 49 (R): C 176.658 176.658 175.722 0.936 RESID 49 (R): CA 57.315 57.315 56.950 0.365 RESID 49 (R): CB 29.160 29.160 29.629 -0.469 RESID 49 (R): H 8.927 8.927 8.701 0.226 RESID 50 (N): N 117.432 117.432 116.393 1.039 RESID 50 (N): HA 4.884 4.884 4.833 0.051 RESID 50 (N): CA 52.473 52.473 53.616 -1.143 RESID 50 (N): CB 39.704 39.704 40.242 -0.538 RESID 50 (N): H 8.297 8.297 8.294 0.003 RESID 51 (G): N 107.556 107.556 107.029 0.527 RESID 51 (G): CA 45.298 45.298 44.658 0.640 RESID 51 (G): H 8.134 8.134 8.015 0.119 RESID 52 (H): N 121.945 121.945 117.993 3.952 RESID 52 (H): HA 4.801 4.801 4.845 -0.044 RESID 52 (H): C 173.644 173.644 173.560 0.084 RESID 52 (H): CA 55.069 55.069 55.204 -0.135 RESID 52 (H): CB 28.766 28.766 31.739 -2.974 RESID 52 (H): H 8.628 8.628 8.096 0.532 RESID 53 (E): N 120.372 120.372 124.367 -3.995 RESID 53 (E): HA 5.797 5.797 5.385 0.412 RESID 53 (E): C 176.136 176.136 175.995 0.141 RESID 53 (E): CA 53.866 53.866 55.444 -1.578 RESID 53 (E): CB 34.059 34.059 32.294 1.765 RESID 53 (E): H 8.742 8.742 8.888 -0.146 RESID 54 (G): N 105.868 105.868 109.805 -3.937 RESID 54 (G): CA 45.240 45.240 45.081 0.159 RESID 54 (G): H 8.456 8.456 8.927 -0.471 RESID 55 (Y): N 119.076 119.076 118.198 0.878 RESID 55 (Y): HA 5.340 5.340 5.391 -0.051 RESID 55 (Y): C 176.152 176.152 175.895 0.257 RESID 55 (Y): CA 58.838 58.838 58.057 0.781 RESID 55 (Y): CB 40.715 40.715 40.754 -0.039 RESID 55 (Y): H 8.862 8.862 8.221 0.641 RESID 56 (V): N 112.136 112.136 114.960 -2.824 RESID 56 (V): HA 4.831 4.831 4.553 0.278 RESID 56 (V): C 172.084 172.084 173.653 -1.569 RESID 56 (V): CA 57.466 57.466 58.455 -0.989 RESID 56 (V): CB 33.363 33.363 34.885 -1.522 RESID 56 (V): H 9.177 9.177 8.906 0.271 RESID 57 (P): HA 3.815 3.815 4.640 -0.825 RESID 57 (P): CA 61.271 61.271 62.314 -1.043 RESID 57 (P): CB 30.548 30.548 31.871 -1.323 RESID 58 (S): N 122.141 122.141 121.063 1.078 RESID 58 (S): HA 2.809 2.809 3.651 -0.842 RESID 58 (S): C 176.101 176.101 176.144 -0.043 RESID 58 (S): CA 60.150 60.150 60.962 -0.812 RESID 58 (S): CB 60.053 60.053 61.341 -1.288 RESID 58 (S): H 7.825 7.825 8.040 -0.215 RESID 59 (S): N 114.671 114.671 117.358 -2.687 RESID 59 (S): HA 4.116 4.116 4.065 0.051 RESID 59 (S): CA 59.400 59.400 60.432 -1.032 RESID 59 (S): CB 62.527 62.527 62.913 -0.386 RESID 59 (S): H 7.771 7.771 8.275 -0.504 RESID 60 (Y): N 122.029 122.029 117.581 4.448 RESID 60 (Y): HA 4.512 4.512 4.779 -0.267 RESID 60 (Y): C 174.036 174.036 174.005 0.031 RESID 60 (Y): CA 57.796 57.796 56.731 1.065 RESID 60 (Y): CB 37.427 37.427 38.969 -1.542 RESID 60 (Y): H 7.609 7.609 7.546 0.063 RESID 61 (L): N 119.136 119.136 120.430 -1.294 RESID 61 (L): HA 5.403 5.403 5.455 -0.052 RESID 61 (L): C 175.794 175.794 175.985 -0.191 RESID 61 (L): CA 53.465 53.465 53.674 -0.209 RESID 61 (L): CB 46.585 46.585 46.450 0.135 RESID 61 (L): H 7.307 7.307 7.793 -0.486 RESID 62 (V): N 116.156 116.156 122.885 -6.729 RESID 62 (V): HA 4.630 4.630 4.399 0.231 RESID 62 (V): C 174.165 174.165 175.442 -1.277 RESID 62 (V): CA 59.640 59.640 60.599 -0.959 RESID 62 (V): CB 35.663 35.663 35.133 0.530 RESID 62 (V): H 8.635 8.635 8.986 -0.351 RESID 63 (E): N 124.844 124.844 128.360 -3.516 RESID 63 (E): HA 4.418 4.418 4.300 0.118 RESID 63 (E): C 176.234 176.234 176.269 -0.035 RESID 63 (E): CA 57.475 57.475 57.512 -0.037 RESID 63 (E): CB 30.049 30.049 29.856 0.193 RESID 63 (E): H 8.884 8.884 8.911 -0.027 RESID 64 (K): N 125.773 125.773 128.062 -2.289 RESID 64 (K): HA 4.179 4.179 4.211 -0.032 RESID 64 (K): C 176.038 176.038 175.517 0.521 RESID 64 (K): CA 56.803 56.803 56.275 0.528 RESID 64 (K): CB 33.578 33.578 31.703 1.875 RESID 64 (K): H 8.496 8.496 8.640 -0.144 RESID 65 (S): N 121.732 121.732 122.586 -0.854 RESID 65 (S): HA 4.789 4.789 4.886 -0.097 RESID 65 (S): C 172.796 172.796 173.237 -0.441 RESID 65 (S): CA 56.112 56.112 55.968 0.144 RESID 65 (S): CB 63.169 63.169 63.187 -0.018 RESID 65 (S): H 8.620 8.620 7.997 0.623 N HA C CA CB H RESID 3 (L): 0.123 -0.140 -0.322 0.383 -0.068 0.233 RESID 4 (G): 4.727 ----- -1.051 0.306 ----- 0.554 RESID 5 (S): -0.664 0.242 -0.614 -1.325 -0.375 0.164 RESID 6 (P): ----- 0.063 ----- 0.250 1.682 ----- RESID 7 (E): 0.553 -0.407 0.112 0.720 -0.009 0.314 RESID 8 (E): 2.531 -0.157 ----- 0.948 0.650 0.218 RESID 9 (T): 4.601 -0.248 -0.011 0.651 -1.983 0.971 RESID 10 (V): 6.020 -0.129 0.835 1.319 -1.592 -0.031 RESID 11 (V): 1.813 0.129 -1.540 -1.869 -0.117 0.291 RESID 12 (I): -1.634 0.001 0.208 -0.796 1.102 0.431 RESID 13 (A): -4.001 0.036 ----- -0.384 -0.032 -0.782 RESID 14 (L): 2.487 -0.318 -0.618 0.053 0.981 0.958 RESID 15 (Y): -3.817 -0.026 -0.088 -2.810 0.016 -0.726 RESID 16 (D): -4.165 -0.257 0.930 -0.443 -0.473 -0.400 RESID 17 (Y): -2.876 0.491 -0.769 -0.697 1.790 0.904 RESID 18 (Q): 2.217 0.226 0.258 -0.182 -2.911 0.457 RESID 19 (T): 0.065 -0.014 ----- -0.620 -0.973 -0.149 RESID 20 (N): 0.844 0.119 ----- -1.083 1.092 0.169 RESID 21 (D): 4.515 -0.191 1.002 0.281 -0.286 0.555 RESID 22 (P): ----- 0.194 ----- 0.325 -0.251 ----- RESID 23 (Q): -1.977 0.365 ----- -1.505 0.607 0.319 RESID 24 (E): 3.680 0.445 -0.904 -0.337 1.579 0.252 RESID 25 (L): 1.373 -0.251 ----- 0.044 0.575 -1.299 RESID 26 (A): 3.652 -0.114 ----- 0.855 -1.830 -0.457 RESID 27 (L): -4.042 0.357 ----- -1.035 0.800 0.517 RESID 28 (R): 2.087 0.331 -0.176 -0.636 -0.772 -0.353 RESID 29 (R): -1.546 -0.546 -0.012 0.106 -0.327 0.253 RESID 30 (N): -0.660 -0.135 ----- 1.194 0.314 0.569 RESID 31 (E): 4.390 -0.171 ----- 1.339 -4.082 0.211 RESID 32 (E): 0.019 -0.325 0.639 -0.056 -1.339 -0.476 RESID 33 (Y): 0.033 -0.366 -1.170 -0.635 -0.392 0.411 RESID 34 (C): -3.644 0.524 0.666 -2.831 0.759 0.125 RESID 35 (L): 0.937 0.226 ----- -0.691 1.048 0.478 RESID 36 (L): -0.084 0.046 0.476 -0.736 -0.807 -0.226 RESID 37 (D): -4.534 -0.065 0.964 0.785 -0.448 -0.482 RESID 38 (S): 5.048 0.182 0.063 -0.224 -1.369 0.479 RESID 39 (S): -1.267 -0.237 1.165 1.621 -0.241 0.371 RESID 40 (E): 6.898 0.348 1.313 -0.730 -1.418 1.592 RESID 41 (I): -4.937 0.674 1.806 0.504 -0.002 -0.266 RESID 42 (H): -1.610 -0.017 -0.263 -0.095 1.078 0.916 RESID 43 (W): 7.186 0.217 0.309 -0.052 0.852 -0.008 RESID 44 (W): -0.182 0.337 -1.355 -1.554 0.557 0.203 RESID 45 (R): -3.230 -0.234 0.489 -1.048 1.808 -0.414 RESID 46 (V): 2.062 0.231 -0.834 -0.166 0.564 -0.089 RESID 47 (Q): -1.509 0.427 0.679 -0.628 1.824 0.367 RESID 48 (D): -0.948 0.165 1.309 -1.609 0.909 0.255 RESID 49 (R): -1.252 -0.127 0.936 0.365 -0.469 0.226 RESID 50 (N): 1.039 0.051 ----- -1.143 -0.538 0.003 RESID 51 (G): 0.527 ----- ----- 0.640 ----- 0.119 RESID 52 (H): 3.952 -0.044 0.084 -0.135 -2.974 0.532 RESID 53 (E): -3.995 0.412 0.141 -1.578 1.765 -0.146 RESID 54 (G): -3.937 ----- ----- 0.159 ----- -0.471 RESID 55 (Y): 0.878 -0.051 0.257 0.781 -0.039 0.641 RESID 56 (V): -2.824 0.278 -1.569 -0.989 -1.522 0.271 RESID 57 (P): ----- -0.825 ----- -1.043 -1.323 ----- RESID 58 (S): 1.078 -0.842 -0.043 -0.812 -1.288 -0.215 RESID 59 (S): -2.687 0.051 ----- -1.032 -0.386 -0.504 RESID 60 (Y): 4.448 -0.267 0.031 1.065 -1.542 0.063 RESID 61 (L): -1.294 -0.052 -0.191 -0.209 0.135 -0.486 RESID 62 (V): -6.729 0.231 -1.277 -0.959 0.530 -0.351 RESID 63 (E): -3.516 0.118 -0.035 -0.037 0.193 -0.027 RESID 64 (K): -2.289 -0.032 0.521 0.528 1.875 -0.144 RESID 65 (S): -0.854 -0.097 -0.441 0.144 -0.018 0.623 DATA CS_STAT_INFO N RMS: 3.201 ppm Count: 60 Average Difference: -0.051 +/- 3.228 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 67 Average Difference: -0.005 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 45 Average Difference: -0.042 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 64 Average Difference: 0.268 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 61 Average Difference: 0.127 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 60 Average Difference: -0.125 +/- 0.497 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 5.050 -0.596 RESID 2 (P): CA 62.989 62.989 62.877 0.112 RESID 2 (P): CB 32.198 32.198 33.177 -0.979 RESID 3 (L): N 122.257 122.257 118.740 3.517 RESID 3 (L): HA 4.306 4.306 4.649 -0.343 RESID 3 (L): C 177.896 177.896 175.595 2.301 RESID 3 (L): CA 55.428 55.428 53.965 1.463 RESID 3 (L): CB 41.933 41.933 44.274 -2.341 RESID 3 (L): H 8.577 8.577 8.120 0.457 RESID 4 (G): N 110.428 110.428 110.195 0.233 RESID 4 (G): C 173.937 173.937 174.059 -0.122 RESID 4 (G): CA 45.110 45.110 44.782 0.327 RESID 4 (G): H 8.556 8.556 8.586 -0.030 RESID 5 (S): N 117.126 117.126 117.879 -0.753 RESID 5 (S): HA 4.763 4.763 4.726 0.037 RESID 5 (S): C 172.943 172.943 173.119 -0.176 RESID 5 (S): CA 56.352 56.352 56.600 -0.248 RESID 5 (S): CB 63.008 63.008 63.980 -0.972 RESID 5 (S): H 8.045 8.045 8.406 -0.361 RESID 6 (P): HA 4.454 4.454 4.494 -0.040 RESID 6 (P): CA 63.333 63.333 63.039 0.294 RESID 6 (P): CB 31.786 31.786 30.083 1.703 RESID 7 (E): N 119.707 119.707 120.445 -0.738 RESID 7 (E): HA 4.255 4.255 4.687 -0.432 RESID 7 (E): C 176.152 176.152 176.409 -0.257 RESID 7 (E): CA 56.244 56.244 54.953 1.291 RESID 7 (E): CB 29.729 29.729 29.380 0.349 RESID 7 (E): H 8.362 8.362 8.092 0.270 RESID 8 (E): N 121.201 121.201 121.748 -0.547 RESID 8 (E): HA 4.293 4.293 4.346 -0.053 RESID 8 (E): CA 56.216 56.216 57.574 -1.358 RESID 8 (E): CB 30.152 30.152 30.247 -0.094 RESID 8 (E): H 8.204 8.204 8.768 -0.564 RESID 9 (T): N 120.092 120.092 114.464 5.628 RESID 9 (T): HA 4.382 4.382 4.543 -0.161 RESID 9 (T): C 172.862 172.862 172.633 0.229 RESID 9 (T): CA 62.473 62.473 62.070 0.403 RESID 9 (T): CB 69.635 69.635 72.003 -2.368 RESID 9 (T): H 8.721 8.721 7.870 0.851 RESID 10 (V): N 128.029 128.029 123.082 4.947 RESID 10 (V): HA 4.788 4.788 4.951 -0.163 RESID 10 (V): C 175.761 175.761 174.766 0.995 RESID 10 (V): CA 61.658 61.658 60.385 1.273 RESID 10 (V): CB 32.897 32.897 34.605 -1.708 RESID 10 (V): H 8.686 8.686 8.745 -0.059 RESID 11 (V): N 119.001 119.001 118.547 0.454 RESID 11 (V): HA 5.253 5.253 5.162 0.091 RESID 11 (V): C 173.464 173.464 174.807 -1.343 RESID 11 (V): CA 57.635 57.635 60.150 -2.515 RESID 11 (V): CB 35.021 35.021 35.397 -0.376 RESID 11 (V): H 9.205 9.205 8.959 0.246 RESID 12 (I): N 121.019 121.019 123.264 -2.245 RESID 12 (I): HA 5.075 5.075 5.100 -0.025 RESID 12 (I): C 176.267 176.267 176.016 0.251 RESID 12 (I): CA 58.517 58.517 59.198 -0.681 RESID 12 (I): CB 40.875 40.875 39.900 0.975 RESID 12 (I): H 9.408 9.408 8.962 0.446 RESID 13 (A): N 125.370 125.370 129.381 -4.011 RESID 13 (A): HA 4.997 4.997 4.951 0.046 RESID 13 (A): CA 51.284 51.284 51.647 -0.363 RESID 13 (A): CB 20.026 20.026 19.965 0.061 RESID 13 (A): H 8.174 8.174 8.841 -0.667 RESID 14 (L): N 126.292 126.292 123.910 2.382 RESID 14 (L): HA 3.891 3.891 4.195 -0.304 RESID 14 (L): C 175.664 175.664 176.556 -0.892 RESID 14 (L): CA 55.631 55.631 56.341 -0.710 RESID 14 (L): CB 43.662 43.662 42.603 1.059 RESID 14 (L): H 9.409 9.409 8.818 0.591 RESID 15 (Y): N 110.511 110.511 115.858 -5.347 RESID 15 (Y): HA 4.729 4.729 4.696 0.033 RESID 15 (Y): C 173.709 173.709 174.238 -0.529 RESID 15 (Y): CA 53.305 53.305 56.084 -2.779 RESID 15 (Y): CB 42.243 42.243 42.008 0.235 RESID 15 (Y): H 6.906 6.906 7.759 -0.853 RESID 16 (D): N 117.114 117.114 121.593 -4.479 RESID 16 (D): HA 4.438 4.438 4.762 -0.324 RESID 16 (D): C 175.990 175.990 175.124 0.866 RESID 16 (D): CA 54.348 54.348 54.964 -0.616 RESID 16 (D): CB 39.512 39.512 40.181 -0.669 RESID 16 (D): H 8.282 8.282 8.671 -0.389 RESID 17 (Y): N 121.848 121.848 124.607 -2.759 RESID 17 (Y): HA 4.915 4.915 4.406 0.509 RESID 17 (Y): C 173.775 173.775 174.664 -0.889 RESID 17 (Y): CA 57.555 57.555 58.300 -0.745 RESID 17 (Y): CB 42.072 42.072 40.242 1.830 RESID 17 (Y): H 8.722 8.722 7.808 0.914 RESID 18 (Q): N 126.102 126.102 125.022 1.080 RESID 18 (Q): HA 4.512 4.512 4.266 0.246 RESID 18 (Q): C 173.896 173.896 173.714 0.182 RESID 18 (Q): CA 54.011 54.011 54.140 -0.129 RESID 18 (Q): CB 29.729 29.729 32.128 -2.399 RESID 18 (Q): H 7.966 7.966 7.502 0.464 RESID 19 (T): N 114.963 114.963 116.555 -1.592 RESID 19 (T): HA 4.333 4.333 4.251 0.082 RESID 19 (T): CA 59.704 59.704 61.081 -1.377 RESID 19 (T): CB 68.914 68.914 70.001 -1.087 RESID 19 (T): H 7.959 7.959 8.013 -0.054 RESID 20 (N): N 121.557 121.557 120.880 0.677 RESID 20 (N): HA 4.909 4.909 4.728 0.181 RESID 20 (N): CA 52.183 52.183 53.379 -1.196 RESID 20 (N): CB 39.673 39.673 39.372 0.301 RESID 20 (N): H 8.707 8.707 8.572 0.135 RESID 21 (D): N 124.744 124.744 119.559 5.185 RESID 21 (D): HA 4.859 4.859 5.034 -0.175 RESID 21 (D): C 176.104 176.104 175.098 1.006 RESID 21 (D): CA 51.806 51.806 51.963 -0.157 RESID 21 (D): CB 42.907 42.907 43.363 -0.456 RESID 21 (D): H 8.337 8.337 7.736 0.601 RESID 22 (P): HA 4.498 4.498 4.323 0.175 RESID 22 (P): CA 64.412 64.412 64.219 0.193 RESID 22 (P): CB 32.198 32.198 32.372 -0.174 RESID 23 (Q): N 116.081 116.081 117.647 -1.566 RESID 23 (Q): HA 4.564 4.564 4.205 0.359 RESID 23 (Q): CA 55.894 55.894 57.897 -2.003 RESID 23 (Q): CB 29.403 29.403 28.728 0.675 RESID 23 (Q): H 8.906 8.906 8.599 0.307 RESID 24 (E): N 120.362 120.362 116.350 4.012 RESID 24 (E): HA 5.357 5.357 4.977 0.380 RESID 24 (E): C 174.507 174.507 175.293 -0.786 RESID 24 (E): CA 55.002 55.002 55.031 -0.029 RESID 24 (E): CB 33.242 33.242 31.935 1.307 RESID 24 (E): H 7.892 7.892 7.633 0.259 RESID 25 (L): N 121.981 121.981 120.419 1.562 RESID 25 (L): HA 4.397 4.397 4.669 -0.272 RESID 25 (L): CA 53.209 53.209 53.134 0.075 RESID 25 (L): CB 45.446 45.446 44.908 0.538 RESID 25 (L): H 7.556 7.556 8.840 -1.284 RESID 26 (A): N 124.532 124.532 121.521 3.011 RESID 26 (A): HA 4.579 4.579 4.597 -0.018 RESID 26 (A): CA 51.605 51.605 51.046 0.559 RESID 26 (A): CB 19.224 19.224 20.707 -1.483 RESID 26 (A): H 7.822 7.822 8.221 -0.399 RESID 27 (L): N 116.990 116.990 120.099 -3.109 RESID 27 (L): HA 5.016 5.016 4.653 0.363 RESID 27 (L): CA 52.773 52.773 53.734 -0.961 RESID 27 (L): CB 45.090 45.090 44.529 0.561 RESID 27 (L): H 8.665 8.665 7.975 0.690 RESID 28 (R): N 123.396 123.396 120.678 2.718 RESID 28 (R): HA 4.977 4.977 4.868 0.109 RESID 28 (R): C 174.617 174.617 174.997 -0.380 RESID 28 (R): CA 53.546 53.546 53.753 -0.207 RESID 28 (R): CB 32.304 32.304 32.590 -0.285 RESID 28 (R): H 8.317 8.317 8.520 -0.203 RESID 29 (R): N 123.761 123.761 124.738 -0.977 RESID 29 (R): HA 3.355 3.355 3.919 -0.564 RESID 29 (R): C 176.348 176.348 176.353 -0.005 RESID 29 (R): CA 57.956 57.956 57.634 0.322 RESID 29 (R): CB 30.210 30.210 30.541 -0.332 RESID 29 (R): H 8.893 8.893 8.514 0.379 RESID 30 (N): N 117.450 117.450 117.585 -0.135 RESID 30 (N): HA 4.222 4.222 4.305 -0.083 RESID 30 (N): CA 55.647 55.647 54.175 1.472 RESID 30 (N): CB 37.437 37.437 37.630 -0.193 RESID 30 (N): H 9.223 9.223 8.753 0.470 RESID 31 (E): N 122.520 122.520 118.425 4.095 RESID 31 (E): HA 4.394 4.394 4.682 -0.288 RESID 31 (E): CA 56.585 56.585 54.916 1.669 RESID 31 (E): CB 29.606 29.606 33.654 -4.048 RESID 31 (E): H 8.396 8.396 8.022 0.374 RESID 32 (E): N 118.984 118.984 119.698 -0.714 RESID 32 (E): HA 5.023 5.023 5.297 -0.274 RESID 32 (E): C 175.566 175.566 175.124 0.442 RESID 32 (E): CA 54.853 54.853 55.065 -0.212 RESID 32 (E): CB 31.733 31.733 33.028 -1.295 RESID 32 (E): H 7.914 7.914 8.299 -0.385 RESID 33 (Y): N 118.809 118.809 119.538 -0.729 RESID 33 (Y): HA 4.674 4.674 5.058 -0.384 RESID 33 (Y): C 174.198 174.198 175.348 -1.150 RESID 33 (Y): CA 56.432 56.432 57.028 -0.596 RESID 33 (Y): CB 41.998 41.998 42.412 -0.414 RESID 33 (Y): H 9.329 9.329 9.010 0.319 RESID 34 (C): N 119.825 119.825 123.418 -3.593 RESID 34 (C): HA 4.940 4.940 4.430 0.510 RESID 34 (C): C 174.931 174.931 174.345 0.586 RESID 34 (C): CA 57.934 57.934 60.726 -2.792 RESID 34 (C): CB 28.335 28.335 27.504 0.831 RESID 34 (C): H 9.087 9.087 9.077 0.010 RESID 35 (L): N 128.148 128.148 126.908 1.240 RESID 35 (L): HA 4.321 4.321 4.117 0.204 RESID 35 (L): CA 55.429 55.429 56.131 -0.702 RESID 35 (L): CB 42.920 42.920 41.765 1.155 RESID 35 (L): H 8.936 8.936 8.430 0.506 RESID 36 (L): N 126.934 126.934 125.563 1.371 RESID 36 (L): HA 4.532 4.532 4.609 -0.077 RESID 36 (L): C 177.391 177.391 177.158 0.233 RESID 36 (L): CA 55.300 55.300 55.174 0.126 RESID 36 (L): CB 42.714 42.714 43.505 -0.791 RESID 36 (L): H 8.853 8.853 8.876 -0.023 RESID 37 (D): N 115.232 115.232 120.007 -4.775 RESID 37 (D): HA 4.750 4.750 4.787 -0.037 RESID 37 (D): C 175.028 175.028 173.860 1.168 RESID 37 (D): CA 54.452 54.452 53.662 0.790 RESID 37 (D): CB 43.405 43.405 44.007 -0.602 RESID 37 (D): H 7.532 7.532 7.953 -0.421 RESID 38 (S): N 123.573 123.573 120.035 3.538 RESID 38 (S): HA 4.063 4.063 3.876 0.187 RESID 38 (S): C 173.969 173.969 173.153 0.816 RESID 38 (S): CA 56.644 56.644 57.297 -0.653 RESID 38 (S): CB 62.046 62.046 63.724 -1.678 RESID 38 (S): H 8.947 8.947 8.478 0.469 RESID 39 (S): N 118.573 118.573 120.973 -2.400 RESID 39 (S): HA 4.063 4.063 4.442 -0.379 RESID 39 (S): C 175.322 175.322 174.191 1.131 RESID 39 (S): CA 61.512 61.512 58.887 2.625 RESID 39 (S): CB 63.154 63.154 63.910 -0.756 RESID 39 (S): H 8.554 8.554 8.433 0.121 RESID 40 (E): N 124.126 124.126 119.216 4.910 RESID 40 (E): HA 4.706 4.706 4.511 0.195 RESID 40 (E): C 176.625 176.625 175.811 0.814 RESID 40 (E): CA 55.230 55.230 56.266 -1.036 RESID 40 (E): CB 29.889 29.889 32.583 -2.694 RESID 40 (E): H 8.791 8.791 7.434 1.357 RESID 41 (I): N 117.418 117.418 122.657 -5.239 RESID 41 (I): HA 4.008 4.008 3.465 0.543 RESID 41 (I): C 178.417 178.417 176.558 1.859 RESID 41 (I): CA 64.291 64.291 64.047 0.244 RESID 41 (I): CB 38.069 38.069 38.036 0.033 RESID 41 (I): H 8.193 8.193 8.749 -0.556 RESID 42 (H): N 116.423 116.423 118.482 -2.059 RESID 42 (H): HA 4.363 4.363 4.372 -0.009 RESID 42 (H): C 175.419 175.419 175.636 -0.217 RESID 42 (H): CA 57.635 57.635 59.078 -1.443 RESID 42 (H): CB 30.931 30.931 29.838 1.093 RESID 42 (H): H 8.647 8.647 8.424 0.223 RESID 43 (W): N 121.017 121.017 114.108 6.909 RESID 43 (W): HA 5.171 5.171 5.004 0.167 RESID 43 (W): C 174.198 174.198 173.837 0.361 RESID 43 (W): CA 55.711 55.711 56.058 -0.347 RESID 43 (W): CB 31.733 31.733 30.735 0.998 RESID 43 (W): H 7.448 7.448 7.479 -0.031 RESID 44 (W): N 124.515 124.515 124.797 -0.282 RESID 44 (W): HA 5.530 5.530 5.205 0.325 RESID 44 (W): C 174.637 174.637 176.039 -1.402 RESID 44 (W): CA 53.242 53.242 54.926 -1.684 RESID 44 (W): CB 32.245 32.245 31.558 0.687 RESID 44 (W): H 9.259 9.259 9.093 0.166 RESID 45 (R): N 122.961 122.961 126.070 -3.109 RESID 45 (R): HA 4.725 4.725 5.020 -0.295 RESID 45 (R): C 175.760 175.760 175.192 0.568 RESID 45 (R): CA 55.069 55.069 56.438 -1.369 RESID 45 (R): CB 32.295 32.295 30.972 1.323 RESID 45 (R): H 8.893 8.893 9.183 -0.290 RESID 46 (V): N 119.847 119.847 119.122 0.725 RESID 46 (V): HA 5.397 5.397 5.166 0.231 RESID 46 (V): C 172.878 172.878 173.666 -0.788 RESID 46 (V): CA 58.437 58.437 58.202 0.235 RESID 46 (V): CB 36.644 36.644 36.006 0.638 RESID 46 (V): H 8.842 8.842 8.883 -0.041 RESID 47 (Q): N 118.413 118.413 119.412 -0.999 RESID 47 (Q): HA 5.676 5.676 5.059 0.617 RESID 47 (Q): C 176.056 176.056 175.211 0.845 RESID 47 (Q): CA 53.359 53.359 54.184 -0.825 RESID 47 (Q): CB 34.650 34.650 32.592 2.058 RESID 47 (Q): H 8.946 8.946 8.568 0.378 RESID 48 (D): N 125.868 125.868 126.845 -0.977 RESID 48 (D): HA 5.055 5.055 4.850 0.205 RESID 48 (D): C 178.107 178.107 176.947 1.160 RESID 48 (D): CA 52.421 52.421 54.293 -1.872 RESID 48 (D): CB 42.920 42.920 42.196 0.724 RESID 48 (D): H 9.215 9.215 9.012 0.203 RESID 49 (R): N 117.439 117.439 117.789 -0.350 RESID 49 (R): HA 4.188 4.188 4.320 -0.132 RESID 49 (R): C 176.658 176.658 175.751 0.907 RESID 49 (R): CA 57.315 57.315 57.494 -0.179 RESID 49 (R): CB 29.160 29.160 29.399 -0.239 RESID 49 (R): H 8.927 8.927 8.692 0.235 RESID 50 (N): N 117.432 117.432 117.457 -0.025 RESID 50 (N): HA 4.884 4.884 4.795 0.089 RESID 50 (N): CA 52.473 52.473 53.437 -0.964 RESID 50 (N): CB 39.704 39.704 39.683 0.021 RESID 50 (N): H 8.297 8.297 8.313 -0.016 RESID 51 (G): N 107.556 107.556 106.937 0.619 RESID 51 (G): CA 45.298 45.298 44.653 0.645 RESID 51 (G): H 8.134 8.134 8.005 0.129 RESID 52 (H): N 121.945 121.945 117.752 4.193 RESID 52 (H): HA 4.801 4.801 4.854 -0.053 RESID 52 (H): C 173.644 173.644 173.727 -0.083 RESID 52 (H): CA 55.069 55.069 54.790 0.279 RESID 52 (H): CB 28.766 28.766 31.507 -2.741 RESID 52 (H): H 8.628 8.628 8.047 0.581 RESID 53 (E): N 120.372 120.372 124.264 -3.892 RESID 53 (E): HA 5.797 5.797 5.385 0.412 RESID 53 (E): C 176.136 176.136 176.023 0.113 RESID 53 (E): CA 53.866 53.866 55.232 -1.366 RESID 53 (E): CB 34.059 34.059 32.355 1.704 RESID 53 (E): H 8.742 8.742 8.864 -0.122 RESID 54 (G): N 105.868 105.868 109.111 -3.243 RESID 54 (G): CA 45.240 45.240 45.292 -0.052 RESID 54 (G): H 8.456 8.456 8.776 -0.320 RESID 55 (Y): N 119.076 119.076 118.653 0.423 RESID 55 (Y): HA 5.340 5.340 5.270 0.070 RESID 55 (Y): C 176.152 176.152 176.008 0.144 RESID 55 (Y): CA 58.838 58.838 57.951 0.887 RESID 55 (Y): CB 40.715 40.715 40.769 -0.054 RESID 55 (Y): H 8.862 8.862 8.313 0.549 RESID 56 (V): N 112.136 112.136 114.299 -2.163 RESID 56 (V): HA 4.831 4.831 4.654 0.177 RESID 56 (V): C 172.084 172.084 173.598 -1.514 RESID 56 (V): CA 57.466 57.466 57.884 -0.418 RESID 56 (V): CB 33.363 33.363 35.050 -1.687 RESID 56 (V): H 9.177 9.177 8.988 0.189 RESID 57 (P): HA 3.815 3.815 4.568 -0.753 RESID 57 (P): CA 61.271 61.271 62.410 -1.139 RESID 57 (P): CB 30.548 30.548 32.022 -1.474 RESID 58 (S): N 122.141 122.141 119.854 2.287 RESID 58 (S): HA 2.809 2.809 3.694 -0.885 RESID 58 (S): C 176.101 176.101 175.898 0.203 RESID 58 (S): CA 60.150 60.150 59.619 0.531 RESID 58 (S): CB 60.053 60.053 61.601 -1.548 RESID 58 (S): H 7.825 7.825 8.063 -0.238 RESID 59 (S): N 114.671 114.671 117.028 -2.357 RESID 59 (S): HA 4.116 4.116 4.115 0.001 RESID 59 (S): CA 59.400 59.400 60.518 -1.118 RESID 59 (S): CB 62.527 62.527 62.852 -0.325 RESID 59 (S): H 7.771 7.771 8.598 -0.827 RESID 60 (Y): N 122.029 122.029 117.449 4.580 RESID 60 (Y): HA 4.512 4.512 4.779 -0.267 RESID 60 (Y): C 174.036 174.036 174.062 -0.026 RESID 60 (Y): CA 57.796 57.796 56.614 1.182 RESID 60 (Y): CB 37.427 37.427 38.917 -1.490 RESID 60 (Y): H 7.609 7.609 7.492 0.117 RESID 61 (L): N 119.136 119.136 120.804 -1.668 RESID 61 (L): HA 5.403 5.403 5.447 -0.045 RESID 61 (L): C 175.794 175.794 175.885 -0.091 RESID 61 (L): CA 53.465 53.465 53.678 -0.213 RESID 61 (L): CB 46.585 46.585 46.395 0.190 RESID 61 (L): H 7.307 7.307 7.776 -0.469 RESID 62 (V): N 116.156 116.156 123.222 -7.066 RESID 62 (V): HA 4.630 4.630 4.411 0.219 RESID 62 (V): C 174.165 174.165 175.511 -1.346 RESID 62 (V): CA 59.640 59.640 60.352 -0.712 RESID 62 (V): CB 35.663 35.663 34.751 0.912 RESID 62 (V): H 8.635 8.635 9.008 -0.373 RESID 63 (E): N 124.844 124.844 128.452 -3.608 RESID 63 (E): HA 4.418 4.418 4.443 -0.025 RESID 63 (E): C 176.234 176.234 176.326 -0.092 RESID 63 (E): CA 57.475 57.475 57.364 0.111 RESID 63 (E): CB 30.049 30.049 29.868 0.181 RESID 63 (E): H 8.884 8.884 8.933 -0.049 RESID 64 (K): N 125.773 125.773 128.522 -2.749 RESID 64 (K): HA 4.179 4.179 4.254 -0.075 RESID 64 (K): C 176.038 176.038 176.520 -0.482 RESID 64 (K): CA 56.803 56.803 55.852 0.951 RESID 64 (K): CB 33.578 33.578 32.247 1.331 RESID 64 (K): H 8.496 8.496 8.496 0.000 RESID 65 (S): N 121.732 121.732 123.327 -1.595 RESID 65 (S): HA 4.789 4.789 4.637 0.152 RESID 65 (S): C 172.796 172.796 173.899 -1.103 RESID 65 (S): CA 56.112 56.112 56.950 -0.838 RESID 65 (S): CB 63.169 63.169 62.595 0.574 RESID 65 (S): H 8.620 8.620 8.182 0.438 N HA C CA CB H RESID 3 (L): 3.517 -0.343 2.301 1.463 -2.341 0.457 RESID 4 (G): 0.233 ----- -0.122 0.327 ----- -0.030 RESID 5 (S): -0.753 0.037 -0.176 -0.248 -0.972 -0.361 RESID 6 (P): ----- -0.040 ----- 0.294 1.703 ----- RESID 7 (E): -0.738 -0.432 -0.257 1.291 0.349 0.270 RESID 8 (E): -0.547 -0.053 ----- -1.358 -0.094 -0.564 RESID 9 (T): 5.628 -0.161 0.229 0.403 -2.368 0.851 RESID 10 (V): 4.947 -0.163 0.995 1.273 -1.708 -0.059 RESID 11 (V): 0.454 0.091 -1.343 -2.515 -0.376 0.246 RESID 12 (I): -2.245 -0.025 0.251 -0.681 0.975 0.446 RESID 13 (A): -4.011 0.046 ----- -0.363 0.061 -0.667 RESID 14 (L): 2.382 -0.304 -0.892 -0.710 1.059 0.591 RESID 15 (Y): -5.347 0.033 -0.529 -2.779 0.235 -0.853 RESID 16 (D): -4.479 -0.324 0.866 -0.616 -0.669 -0.389 RESID 17 (Y): -2.759 0.509 -0.889 -0.745 1.830 0.914 RESID 18 (Q): 1.080 0.246 0.182 -0.129 -2.399 0.464 RESID 19 (T): -1.592 0.082 ----- -1.377 -1.087 -0.054 RESID 20 (N): 0.677 0.181 ----- -1.196 0.301 0.135 RESID 21 (D): 5.185 -0.175 1.006 -0.157 -0.456 0.601 RESID 22 (P): ----- 0.175 ----- 0.193 -0.174 ----- RESID 23 (Q): -1.566 0.359 ----- -2.003 0.675 0.307 RESID 24 (E): 4.012 0.380 -0.786 -0.029 1.307 0.259 RESID 25 (L): 1.562 -0.272 ----- 0.075 0.538 -1.284 RESID 26 (A): 3.011 -0.018 ----- 0.559 -1.483 -0.399 RESID 27 (L): -3.109 0.363 ----- -0.961 0.561 0.690 RESID 28 (R): 2.718 0.109 -0.380 -0.207 -0.285 -0.203 RESID 29 (R): -0.977 -0.564 -0.005 0.322 -0.332 0.379 RESID 30 (N): -0.135 -0.083 ----- 1.472 -0.193 0.470 RESID 31 (E): 4.095 -0.288 ----- 1.669 -4.048 0.374 RESID 32 (E): -0.714 -0.274 0.442 -0.212 -1.295 -0.385 RESID 33 (Y): -0.729 -0.384 -1.150 -0.596 -0.414 0.319 RESID 34 (C): -3.593 0.510 0.586 -2.792 0.831 0.010 RESID 35 (L): 1.240 0.204 ----- -0.702 1.155 0.506 RESID 36 (L): 1.371 -0.077 0.233 0.126 -0.791 -0.023 RESID 37 (D): -4.775 -0.037 1.168 0.790 -0.602 -0.421 RESID 38 (S): 3.538 0.187 0.816 -0.653 -1.678 0.469 RESID 39 (S): -2.400 -0.379 1.131 2.625 -0.756 0.121 RESID 40 (E): 4.910 0.195 0.814 -1.036 -2.694 1.357 RESID 41 (I): -5.239 0.543 1.859 0.244 0.033 -0.556 RESID 42 (H): -2.059 -0.009 -0.217 -1.443 1.093 0.223 RESID 43 (W): 6.909 0.167 0.361 -0.347 0.998 -0.031 RESID 44 (W): -0.282 0.325 -1.402 -1.684 0.687 0.166 RESID 45 (R): -3.109 -0.295 0.568 -1.369 1.323 -0.290 RESID 46 (V): 0.725 0.231 -0.788 0.235 0.638 -0.041 RESID 47 (Q): -0.999 0.617 0.845 -0.825 2.058 0.378 RESID 48 (D): -0.977 0.205 1.160 -1.872 0.724 0.203 RESID 49 (R): -0.350 -0.132 0.907 -0.179 -0.239 0.235 RESID 50 (N): -0.025 0.089 ----- -0.964 0.021 -0.016 RESID 51 (G): 0.619 ----- ----- 0.645 ----- 0.129 RESID 52 (H): 4.193 -0.053 -0.083 0.279 -2.741 0.581 RESID 53 (E): -3.892 0.412 0.113 -1.366 1.704 -0.122 RESID 54 (G): -3.243 ----- ----- -0.052 ----- -0.320 RESID 55 (Y): 0.423 0.070 0.144 0.887 -0.054 0.549 RESID 56 (V): -2.163 0.177 -1.514 -0.418 -1.687 0.189 RESID 57 (P): ----- -0.753 ----- -1.139 -1.474 ----- RESID 58 (S): 2.287 -0.885 0.203 0.531 -1.548 -0.238 RESID 59 (S): -2.357 0.001 ----- -1.118 -0.325 -0.827 RESID 60 (Y): 4.580 -0.267 -0.026 1.182 -1.490 0.117 RESID 61 (L): -1.668 -0.045 -0.091 -0.213 0.190 -0.469 RESID 62 (V): -7.066 0.219 -1.346 -0.712 0.912 -0.373 RESID 63 (E): -3.608 -0.025 -0.092 0.111 0.181 -0.049 RESID 64 (K): -2.749 -0.075 -0.482 0.951 1.331 0.000 RESID 65 (S): -1.595 0.152 -1.103 -0.838 0.574 0.438 DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 60 Average Difference: 0.193 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 67 Average Difference: 0.030 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 45 Average Difference: -0.078 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 64 Average Difference: 0.290 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 61 Average Difference: 0.225 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 60 Average Difference: -0.074 +/- 0.471 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.695 -0.241 RESID 2 (P): CA 62.989 62.989 62.568 0.421 RESID 2 (P): CB 32.198 32.198 32.217 -0.019 RESID 3 (L): N 122.257 122.257 125.826 -3.569 RESID 3 (L): HA 4.306 4.306 4.301 0.005 RESID 3 (L): C 177.896 177.896 178.947 -1.051 RESID 3 (L): CA 55.428 55.428 55.146 0.282 RESID 3 (L): CB 41.933 41.933 42.420 -0.487 RESID 3 (L): H 8.577 8.577 8.371 0.206 RESID 4 (G): N 110.428 110.428 109.243 1.185 RESID 4 (G): C 173.937 173.937 173.988 -0.051 RESID 4 (G): CA 45.110 45.110 45.175 -0.065 RESID 4 (G): H 8.556 8.556 8.828 -0.272 RESID 5 (S): N 117.126 117.126 115.214 1.912 RESID 5 (S): HA 4.763 4.763 4.891 -0.128 RESID 5 (S): C 172.943 172.943 173.121 -0.178 RESID 5 (S): CA 56.352 56.352 54.858 1.494 RESID 5 (S): CB 63.008 63.008 65.065 -2.057 RESID 5 (S): H 8.045 8.045 7.802 0.243 RESID 6 (P): HA 4.454 4.454 4.406 0.048 RESID 6 (P): CA 63.333 63.333 64.062 -0.729 RESID 6 (P): CB 31.786 31.786 31.948 -0.162 RESID 7 (E): N 119.707 119.707 119.556 0.151 RESID 7 (E): HA 4.255 4.255 4.492 -0.237 RESID 7 (E): C 176.152 176.152 175.543 0.609 RESID 7 (E): CA 56.244 56.244 55.879 0.365 RESID 7 (E): CB 29.729 29.729 27.934 1.794 RESID 7 (E): H 8.362 8.362 8.582 -0.220 RESID 8 (E): N 121.201 121.201 121.333 -0.132 RESID 8 (E): HA 4.293 4.293 4.579 -0.286 RESID 8 (E): CA 56.216 56.216 55.516 0.700 RESID 8 (E): CB 30.152 30.152 29.674 0.478 RESID 8 (E): H 8.204 8.204 8.241 -0.037 RESID 9 (T): N 120.092 120.092 115.697 4.395 RESID 9 (T): HA 4.382 4.382 4.644 -0.262 RESID 9 (T): C 172.862 172.862 173.266 -0.404 RESID 9 (T): CA 62.473 62.473 61.764 0.709 RESID 9 (T): CB 69.635 69.635 71.039 -1.404 RESID 9 (T): H 8.721 8.721 7.938 0.783 RESID 10 (V): N 128.029 128.029 122.458 5.571 RESID 10 (V): HA 4.788 4.788 4.917 -0.129 RESID 10 (V): C 175.761 175.761 175.039 0.722 RESID 10 (V): CA 61.658 61.658 60.197 1.461 RESID 10 (V): CB 32.897 32.897 34.723 -1.826 RESID 10 (V): H 8.686 8.686 8.713 -0.027 RESID 11 (V): N 119.001 119.001 118.805 0.196 RESID 11 (V): HA 5.253 5.253 5.078 0.175 RESID 11 (V): C 173.464 173.464 174.918 -1.454 RESID 11 (V): CA 57.635 57.635 60.150 -2.515 RESID 11 (V): CB 35.021 35.021 35.300 -0.279 RESID 11 (V): H 9.205 9.205 8.835 0.370 RESID 12 (I): N 121.019 121.019 123.296 -2.277 RESID 12 (I): HA 5.075 5.075 5.064 0.011 RESID 12 (I): C 176.267 176.267 175.999 0.268 RESID 12 (I): CA 58.517 58.517 59.333 -0.816 RESID 12 (I): CB 40.875 40.875 39.664 1.211 RESID 12 (I): H 9.408 9.408 8.965 0.443 RESID 13 (A): N 125.370 125.370 129.360 -3.990 RESID 13 (A): HA 4.997 4.997 4.983 0.014 RESID 13 (A): CA 51.284 51.284 51.490 -0.206 RESID 13 (A): CB 20.026 20.026 20.035 -0.010 RESID 13 (A): H 8.174 8.174 9.021 -0.847 RESID 14 (L): N 126.292 126.292 122.439 3.853 RESID 14 (L): HA 3.891 3.891 4.207 -0.316 RESID 14 (L): C 175.664 175.664 176.014 -0.350 RESID 14 (L): CA 55.631 55.631 55.676 -0.045 RESID 14 (L): CB 43.662 43.662 42.376 1.286 RESID 14 (L): H 9.409 9.409 8.301 1.108 RESID 15 (Y): N 110.511 110.511 114.393 -3.882 RESID 15 (Y): HA 4.729 4.729 4.670 0.059 RESID 15 (Y): C 173.709 173.709 174.027 -0.318 RESID 15 (Y): CA 53.305 53.305 56.190 -2.885 RESID 15 (Y): CB 42.243 42.243 42.209 0.034 RESID 15 (Y): H 6.906 6.906 7.634 -0.728 RESID 16 (D): N 117.114 117.114 120.432 -3.318 RESID 16 (D): HA 4.438 4.438 4.660 -0.222 RESID 16 (D): C 175.990 175.990 174.983 1.007 RESID 16 (D): CA 54.348 54.348 54.658 -0.310 RESID 16 (D): CB 39.512 39.512 39.488 0.024 RESID 16 (D): H 8.282 8.282 8.636 -0.354 RESID 17 (Y): N 121.848 121.848 123.872 -2.024 RESID 17 (Y): HA 4.915 4.915 4.326 0.589 RESID 17 (Y): C 173.775 173.775 174.506 -0.731 RESID 17 (Y): CA 57.555 57.555 58.767 -1.212 RESID 17 (Y): CB 42.072 42.072 39.914 2.158 RESID 17 (Y): H 8.722 8.722 7.882 0.840 RESID 18 (Q): N 126.102 126.102 125.997 0.105 RESID 18 (Q): HA 4.512 4.512 4.189 0.323 RESID 18 (Q): C 173.896 173.896 173.990 -0.094 RESID 18 (Q): CA 54.011 54.011 54.208 -0.197 RESID 18 (Q): CB 29.729 29.729 31.872 -2.143 RESID 18 (Q): H 7.966 7.966 7.698 0.268 RESID 19 (T): N 114.963 114.963 117.551 -2.588 RESID 19 (T): HA 4.333 4.333 4.233 0.100 RESID 19 (T): CA 59.704 59.704 60.733 -1.030 RESID 19 (T): CB 68.914 68.914 69.715 -0.800 RESID 19 (T): H 7.959 7.959 8.038 -0.079 RESID 20 (N): N 121.557 121.557 121.529 0.028 RESID 20 (N): HA 4.909 4.909 4.774 0.135 RESID 20 (N): CA 52.183 52.183 53.631 -1.448 RESID 20 (N): CB 39.673 39.673 39.108 0.565 RESID 20 (N): H 8.707 8.707 8.659 0.048 RESID 21 (D): N 124.744 124.744 120.988 3.756 RESID 21 (D): HA 4.859 4.859 5.082 -0.223 RESID 21 (D): C 176.104 176.104 175.097 1.007 RESID 21 (D): CA 51.806 51.806 51.505 0.301 RESID 21 (D): CB 42.907 42.907 42.860 0.047 RESID 21 (D): H 8.337 8.337 7.717 0.620 RESID 22 (P): HA 4.498 4.498 4.312 0.186 RESID 22 (P): CA 64.412 64.412 64.231 0.181 RESID 22 (P): CB 32.198 32.198 32.561 -0.363 RESID 23 (Q): N 116.081 116.081 117.692 -1.611 RESID 23 (Q): HA 4.564 4.564 4.195 0.369 RESID 23 (Q): CA 55.894 55.894 57.909 -2.015 RESID 23 (Q): CB 29.403 29.403 28.717 0.686 RESID 23 (Q): H 8.906 8.906 8.596 0.310 RESID 24 (E): N 120.362 120.362 116.268 4.094 RESID 24 (E): HA 5.357 5.357 4.978 0.379 RESID 24 (E): C 174.507 174.507 175.303 -0.796 RESID 24 (E): CA 55.002 55.002 55.031 -0.029 RESID 24 (E): CB 33.242 33.242 31.928 1.314 RESID 24 (E): H 7.892 7.892 7.625 0.267 RESID 25 (L): N 121.981 121.981 120.423 1.558 RESID 25 (L): HA 4.397 4.397 4.706 -0.309 RESID 25 (L): CA 53.209 53.209 53.099 0.110 RESID 25 (L): CB 45.446 45.446 44.839 0.607 RESID 25 (L): H 7.556 7.556 8.858 -1.302 RESID 26 (A): N 124.532 124.532 121.349 3.183 RESID 26 (A): HA 4.579 4.579 4.574 0.005 RESID 26 (A): CA 51.605 51.605 50.888 0.717 RESID 26 (A): CB 19.224 19.224 20.903 -1.679 RESID 26 (A): H 7.822 7.822 8.217 -0.395 RESID 27 (L): N 116.990 116.990 120.983 -3.993 RESID 27 (L): HA 5.016 5.016 4.532 0.484 RESID 27 (L): CA 52.773 52.773 53.824 -1.051 RESID 27 (L): CB 45.090 45.090 45.013 0.077 RESID 27 (L): H 8.665 8.665 8.090 0.575 RESID 28 (R): N 123.396 123.396 121.318 2.078 RESID 28 (R): HA 4.977 4.977 4.698 0.279 RESID 28 (R): C 174.617 174.617 174.928 -0.311 RESID 28 (R): CA 53.546 53.546 53.968 -0.422 RESID 28 (R): CB 32.304 32.304 33.909 -1.605 RESID 28 (R): H 8.317 8.317 8.402 -0.085 RESID 29 (R): N 123.761 123.761 124.801 -1.040 RESID 29 (R): HA 3.355 3.355 3.922 -0.567 RESID 29 (R): C 176.348 176.348 176.858 -0.510 RESID 29 (R): CA 57.956 57.956 57.736 0.220 RESID 29 (R): CB 30.210 30.210 30.453 -0.243 RESID 29 (R): H 8.893 8.893 8.711 0.182 RESID 30 (N): N 117.450 117.450 120.340 -2.890 RESID 30 (N): HA 4.222 4.222 4.301 -0.079 RESID 30 (N): CA 55.647 55.647 54.495 1.152 RESID 30 (N): CB 37.437 37.437 38.068 -0.631 RESID 30 (N): H 9.223 9.223 8.721 0.502 RESID 31 (E): N 122.520 122.520 117.379 5.141 RESID 31 (E): HA 4.394 4.394 4.570 -0.176 RESID 31 (E): CA 56.585 56.585 54.887 1.698 RESID 31 (E): CB 29.606 29.606 33.447 -3.841 RESID 31 (E): H 8.396 8.396 8.030 0.366 RESID 32 (E): N 118.984 118.984 120.422 -1.438 RESID 32 (E): HA 5.023 5.023 5.336 -0.313 RESID 32 (E): C 175.566 175.566 175.248 0.318 RESID 32 (E): CA 54.853 54.853 55.107 -0.254 RESID 32 (E): CB 31.733 31.733 32.765 -1.032 RESID 32 (E): H 7.914 7.914 8.349 -0.435 RESID 33 (Y): N 118.809 118.809 119.328 -0.519 RESID 33 (Y): HA 4.674 4.674 5.012 -0.338 RESID 33 (Y): C 174.198 174.198 175.542 -1.344 RESID 33 (Y): CA 56.432 56.432 57.014 -0.582 RESID 33 (Y): CB 41.998 41.998 42.499 -0.501 RESID 33 (Y): H 9.329 9.329 8.963 0.366 RESID 34 (C): N 119.825 119.825 123.940 -4.115 RESID 34 (C): HA 4.940 4.940 4.439 0.501 RESID 34 (C): C 174.931 174.931 174.372 0.559 RESID 34 (C): CA 57.934 57.934 60.503 -2.569 RESID 34 (C): CB 28.335 28.335 27.737 0.598 RESID 34 (C): H 9.087 9.087 9.054 0.033 RESID 35 (L): N 128.148 128.148 127.454 0.694 RESID 35 (L): HA 4.321 4.321 4.106 0.215 RESID 35 (L): CA 55.429 55.429 56.267 -0.838 RESID 35 (L): CB 42.920 42.920 41.862 1.058 RESID 35 (L): H 8.936 8.936 8.538 0.398 RESID 36 (L): N 126.934 126.934 125.130 1.804 RESID 36 (L): HA 4.532 4.532 4.492 0.040 RESID 36 (L): C 177.391 177.391 177.094 0.297 RESID 36 (L): CA 55.300 55.300 55.474 -0.174 RESID 36 (L): CB 42.714 42.714 43.472 -0.758 RESID 36 (L): H 8.853 8.853 8.865 -0.012 RESID 37 (D): N 115.232 115.232 120.071 -4.839 RESID 37 (D): HA 4.750 4.750 4.801 -0.051 RESID 37 (D): C 175.028 175.028 173.715 1.313 RESID 37 (D): CA 54.452 54.452 53.971 0.481 RESID 37 (D): CB 43.405 43.405 44.108 -0.703 RESID 37 (D): H 7.532 7.532 7.934 -0.402 RESID 38 (S): N 123.573 123.573 117.453 6.120 RESID 38 (S): HA 4.063 4.063 3.839 0.224 RESID 38 (S): C 173.969 173.969 173.450 0.519 RESID 38 (S): CA 56.644 56.644 56.862 -0.218 RESID 38 (S): CB 62.046 62.046 63.110 -1.064 RESID 38 (S): H 8.947 8.947 8.309 0.638 RESID 39 (S): N 118.573 118.573 120.000 -1.427 RESID 39 (S): HA 4.063 4.063 4.340 -0.277 RESID 39 (S): C 175.322 175.322 174.301 1.021 RESID 39 (S): CA 61.512 61.512 59.777 1.735 RESID 39 (S): CB 63.154 63.154 63.632 -0.478 RESID 39 (S): H 8.554 8.554 8.324 0.230 RESID 40 (E): N 124.126 124.126 118.594 5.532 RESID 40 (E): HA 4.706 4.706 4.364 0.342 RESID 40 (E): C 176.625 176.625 175.757 0.868 RESID 40 (E): CA 55.230 55.230 55.882 -0.652 RESID 40 (E): CB 29.889 29.889 32.200 -2.311 RESID 40 (E): H 8.791 8.791 7.390 1.401 RESID 41 (I): N 117.418 117.418 122.519 -5.101 RESID 41 (I): HA 4.008 4.008 3.390 0.618 RESID 41 (I): C 178.417 178.417 176.336 2.081 RESID 41 (I): CA 64.291 64.291 63.853 0.438 RESID 41 (I): CB 38.069 38.069 37.983 0.086 RESID 41 (I): H 8.193 8.193 8.467 -0.274 RESID 42 (H): N 116.423 116.423 117.943 -1.520 RESID 42 (H): HA 4.363 4.363 4.397 -0.034 RESID 42 (H): C 175.419 175.419 175.914 -0.495 RESID 42 (H): CA 57.635 57.635 57.970 -0.335 RESID 42 (H): CB 30.931 30.931 29.669 1.262 RESID 42 (H): H 8.647 8.647 7.823 0.824 RESID 43 (W): N 121.017 121.017 114.388 6.629 RESID 43 (W): HA 5.171 5.171 5.004 0.167 RESID 43 (W): C 174.198 174.198 173.667 0.531 RESID 43 (W): CA 55.711 55.711 56.186 -0.475 RESID 43 (W): CB 31.733 31.733 30.716 1.017 RESID 43 (W): H 7.448 7.448 7.460 -0.012 RESID 44 (W): N 124.515 124.515 124.849 -0.334 RESID 44 (W): HA 5.530 5.530 5.207 0.323 RESID 44 (W): C 174.637 174.637 176.139 -1.502 RESID 44 (W): CA 53.242 53.242 54.871 -1.629 RESID 44 (W): CB 32.245 32.245 31.345 0.900 RESID 44 (W): H 9.259 9.259 9.053 0.206 RESID 45 (R): N 122.961 122.961 126.103 -3.142 RESID 45 (R): HA 4.725 4.725 5.004 -0.279 RESID 45 (R): C 175.760 175.760 175.327 0.433 RESID 45 (R): CA 55.069 55.069 55.825 -0.756 RESID 45 (R): CB 32.295 32.295 30.387 1.908 RESID 45 (R): H 8.893 8.893 9.175 -0.282 RESID 46 (V): N 119.847 119.847 116.853 2.994 RESID 46 (V): HA 5.397 5.397 5.200 0.197 RESID 46 (V): C 172.878 172.878 173.754 -0.876 RESID 46 (V): CA 58.437 58.437 58.831 -0.395 RESID 46 (V): CB 36.644 36.644 36.227 0.417 RESID 46 (V): H 8.842 8.842 8.942 -0.100 RESID 47 (Q): N 118.413 118.413 120.282 -1.869 RESID 47 (Q): HA 5.676 5.676 5.351 0.325 RESID 47 (Q): C 176.056 176.056 175.342 0.714 RESID 47 (Q): CA 53.359 53.359 53.790 -0.431 RESID 47 (Q): CB 34.650 34.650 32.971 1.679 RESID 47 (Q): H 8.946 8.946 8.610 0.336 RESID 48 (D): N 125.868 125.868 127.272 -1.404 RESID 48 (D): HA 5.055 5.055 4.836 0.219 RESID 48 (D): C 178.107 178.107 176.493 1.614 RESID 48 (D): CA 52.421 52.421 53.385 -0.963 RESID 48 (D): CB 42.920 42.920 42.313 0.607 RESID 48 (D): H 9.215 9.215 8.907 0.308 RESID 49 (R): N 117.439 117.439 116.283 1.156 RESID 49 (R): HA 4.188 4.188 4.274 -0.086 RESID 49 (R): C 176.658 176.658 175.870 0.788 RESID 49 (R): CA 57.315 57.315 56.104 1.211 RESID 49 (R): CB 29.160 29.160 29.218 -0.058 RESID 49 (R): H 8.927 8.927 8.426 0.501 RESID 50 (N): N 117.432 117.432 117.418 0.014 RESID 50 (N): HA 4.884 4.884 4.780 0.104 RESID 50 (N): CA 52.473 52.473 53.836 -1.363 RESID 50 (N): CB 39.704 39.704 40.535 -0.831 RESID 50 (N): H 8.297 8.297 8.402 -0.105 RESID 51 (G): N 107.556 107.556 108.890 -1.334 RESID 51 (G): CA 45.298 45.298 44.753 0.545 RESID 51 (G): H 8.134 8.134 8.355 -0.221 RESID 52 (H): N 121.945 121.945 119.547 2.398 RESID 52 (H): HA 4.801 4.801 4.917 -0.116 RESID 52 (H): C 173.644 173.644 173.618 0.026 RESID 52 (H): CA 55.069 55.069 55.077 -0.008 RESID 52 (H): CB 28.766 28.766 32.195 -3.429 RESID 52 (H): H 8.628 8.628 8.930 -0.302 RESID 53 (E): N 120.372 120.372 122.455 -2.083 RESID 53 (E): HA 5.797 5.797 5.339 0.458 RESID 53 (E): C 176.136 176.136 175.628 0.508 RESID 53 (E): CA 53.866 53.866 55.155 -1.289 RESID 53 (E): CB 34.059 34.059 33.286 0.773 RESID 53 (E): H 8.742 8.742 8.811 -0.069 RESID 54 (G): N 105.868 105.868 109.686 -3.818 RESID 54 (G): CA 45.240 45.240 44.988 0.252 RESID 54 (G): H 8.456 8.456 8.891 -0.435 RESID 55 (Y): N 119.076 119.076 118.141 0.935 RESID 55 (Y): HA 5.340 5.340 5.263 0.077 RESID 55 (Y): C 176.152 176.152 175.712 0.440 RESID 55 (Y): CA 58.838 58.838 58.057 0.781 RESID 55 (Y): CB 40.715 40.715 40.809 -0.094 RESID 55 (Y): H 8.862 8.862 8.416 0.446 RESID 56 (V): N 112.136 112.136 115.250 -3.114 RESID 56 (V): HA 4.831 4.831 4.561 0.270 RESID 56 (V): C 172.084 172.084 173.649 -1.565 RESID 56 (V): CA 57.466 57.466 58.146 -0.680 RESID 56 (V): CB 33.363 33.363 34.719 -1.357 RESID 56 (V): H 9.177 9.177 8.898 0.279 RESID 57 (P): HA 3.815 3.815 4.590 -0.775 RESID 57 (P): CA 61.271 61.271 62.384 -1.113 RESID 57 (P): CB 30.548 30.548 32.010 -1.462 RESID 58 (S): N 122.141 122.141 119.688 2.453 RESID 58 (S): HA 2.809 2.809 3.708 -0.899 RESID 58 (S): C 176.101 176.101 176.092 0.009 RESID 58 (S): CA 60.150 60.150 60.239 -0.089 RESID 58 (S): CB 60.053 60.053 61.665 -1.612 RESID 58 (S): H 7.825 7.825 8.088 -0.263 RESID 59 (S): N 114.671 114.671 116.972 -2.301 RESID 59 (S): HA 4.116 4.116 4.019 0.097 RESID 59 (S): CA 59.400 59.400 60.483 -1.083 RESID 59 (S): CB 62.527 62.527 62.926 -0.399 RESID 59 (S): H 7.771 7.771 8.453 -0.682 RESID 60 (Y): N 122.029 122.029 116.466 5.563 RESID 60 (Y): HA 4.512 4.512 4.714 -0.202 RESID 60 (Y): C 174.036 174.036 174.160 -0.124 RESID 60 (Y): CA 57.796 57.796 56.680 1.116 RESID 60 (Y): CB 37.427 37.427 38.867 -1.440 RESID 60 (Y): H 7.609 7.609 7.447 0.162 RESID 61 (L): N 119.136 119.136 120.461 -1.325 RESID 61 (L): HA 5.403 5.403 5.431 -0.028 RESID 61 (L): C 175.794 175.794 175.926 -0.132 RESID 61 (L): CA 53.465 53.465 53.689 -0.224 RESID 61 (L): CB 46.585 46.585 46.511 0.074 RESID 61 (L): H 7.307 7.307 7.792 -0.485 RESID 62 (V): N 116.156 116.156 122.860 -6.704 RESID 62 (V): HA 4.630 4.630 4.380 0.251 RESID 62 (V): C 174.165 174.165 175.409 -1.244 RESID 62 (V): CA 59.640 59.640 60.599 -0.959 RESID 62 (V): CB 35.663 35.663 35.057 0.606 RESID 62 (V): H 8.635 8.635 8.951 -0.316 RESID 63 (E): N 124.844 124.844 128.535 -3.691 RESID 63 (E): HA 4.418 4.418 4.348 0.070 RESID 63 (E): C 176.234 176.234 176.272 -0.038 RESID 63 (E): CA 57.475 57.475 57.370 0.105 RESID 63 (E): CB 30.049 30.049 29.947 0.102 RESID 63 (E): H 8.884 8.884 8.986 -0.102 RESID 64 (K): N 125.773 125.773 129.067 -3.294 RESID 64 (K): HA 4.179 4.179 4.163 0.016 RESID 64 (K): C 176.038 176.038 175.779 0.259 RESID 64 (K): CA 56.803 56.803 56.483 0.320 RESID 64 (K): CB 33.578 33.578 31.858 1.720 RESID 64 (K): H 8.496 8.496 8.571 -0.075 RESID 65 (S): N 121.732 121.732 122.799 -1.067 RESID 65 (S): HA 4.789 4.789 4.799 -0.010 RESID 65 (S): C 172.796 172.796 173.929 -1.133 RESID 65 (S): CA 56.112 56.112 56.311 -0.199 RESID 65 (S): CB 63.169 63.169 62.978 0.191 RESID 65 (S): H 8.620 8.620 7.885 0.735 N HA C CA CB H RESID 3 (L): -3.569 0.005 -1.051 0.282 -0.487 0.206 RESID 4 (G): 1.185 ----- -0.051 -0.065 ----- -0.272 RESID 5 (S): 1.912 -0.128 -0.178 1.494 -2.057 0.243 RESID 6 (P): ----- 0.048 ----- -0.729 -0.162 ----- RESID 7 (E): 0.151 -0.237 0.609 0.365 1.794 -0.220 RESID 8 (E): -0.132 -0.286 ----- 0.700 0.478 -0.037 RESID 9 (T): 4.395 -0.262 -0.404 0.709 -1.404 0.783 RESID 10 (V): 5.571 -0.129 0.722 1.461 -1.826 -0.027 RESID 11 (V): 0.196 0.175 -1.454 -2.515 -0.279 0.370 RESID 12 (I): -2.277 0.011 0.268 -0.816 1.211 0.443 RESID 13 (A): -3.990 0.014 ----- -0.206 -0.010 -0.847 RESID 14 (L): 3.853 -0.316 -0.350 -0.045 1.286 1.108 RESID 15 (Y): -3.882 0.059 -0.318 -2.885 0.034 -0.728 RESID 16 (D): -3.318 -0.222 1.007 -0.310 0.024 -0.354 RESID 17 (Y): -2.024 0.589 -0.731 -1.212 2.158 0.840 RESID 18 (Q): 0.105 0.323 -0.094 -0.197 -2.143 0.268 RESID 19 (T): -2.588 0.100 ----- -1.030 -0.800 -0.079 RESID 20 (N): 0.028 0.135 ----- -1.448 0.565 0.048 RESID 21 (D): 3.756 -0.223 1.007 0.301 0.047 0.620 RESID 22 (P): ----- 0.186 ----- 0.181 -0.363 ----- RESID 23 (Q): -1.611 0.369 ----- -2.015 0.686 0.310 RESID 24 (E): 4.094 0.379 -0.796 -0.029 1.314 0.267 RESID 25 (L): 1.558 -0.309 ----- 0.110 0.607 -1.302 RESID 26 (A): 3.183 0.005 ----- 0.717 -1.679 -0.395 RESID 27 (L): -3.993 0.484 ----- -1.051 0.077 0.575 RESID 28 (R): 2.078 0.279 -0.311 -0.422 -1.605 -0.085 RESID 29 (R): -1.040 -0.567 -0.510 0.220 -0.243 0.182 RESID 30 (N): -2.890 -0.079 ----- 1.152 -0.631 0.502 RESID 31 (E): 5.141 -0.176 ----- 1.698 -3.841 0.366 RESID 32 (E): -1.438 -0.313 0.318 -0.254 -1.032 -0.435 RESID 33 (Y): -0.519 -0.338 -1.344 -0.582 -0.501 0.366 RESID 34 (C): -4.115 0.501 0.559 -2.569 0.598 0.033 RESID 35 (L): 0.694 0.215 ----- -0.838 1.058 0.398 RESID 36 (L): 1.804 0.040 0.297 -0.174 -0.758 -0.012 RESID 37 (D): -4.839 -0.051 1.313 0.481 -0.703 -0.402 RESID 38 (S): 6.120 0.224 0.519 -0.218 -1.064 0.638 RESID 39 (S): -1.427 -0.277 1.021 1.735 -0.478 0.230 RESID 40 (E): 5.532 0.342 0.868 -0.652 -2.311 1.401 RESID 41 (I): -5.101 0.618 2.081 0.438 0.086 -0.274 RESID 42 (H): -1.520 -0.034 -0.495 -0.335 1.262 0.824 RESID 43 (W): 6.629 0.167 0.531 -0.475 1.017 -0.012 RESID 44 (W): -0.334 0.323 -1.502 -1.629 0.900 0.206 RESID 45 (R): -3.142 -0.279 0.433 -0.756 1.908 -0.282 RESID 46 (V): 2.994 0.197 -0.876 -0.395 0.417 -0.100 RESID 47 (Q): -1.869 0.325 0.714 -0.431 1.679 0.336 RESID 48 (D): -1.404 0.219 1.614 -0.963 0.607 0.308 RESID 49 (R): 1.156 -0.086 0.788 1.211 -0.058 0.501 RESID 50 (N): 0.014 0.104 ----- -1.363 -0.831 -0.105 RESID 51 (G): -1.334 ----- ----- 0.545 ----- -0.221 RESID 52 (H): 2.398 -0.116 0.026 -0.008 -3.429 -0.302 RESID 53 (E): -2.083 0.458 0.508 -1.289 0.773 -0.069 RESID 54 (G): -3.818 ----- ----- 0.252 ----- -0.435 RESID 55 (Y): 0.935 0.077 0.440 0.781 -0.094 0.446 RESID 56 (V): -3.114 0.270 -1.565 -0.680 -1.357 0.279 RESID 57 (P): ----- -0.775 ----- -1.113 -1.462 ----- RESID 58 (S): 2.453 -0.899 0.009 -0.089 -1.612 -0.263 RESID 59 (S): -2.301 0.097 ----- -1.083 -0.399 -0.682 RESID 60 (Y): 5.563 -0.202 -0.124 1.116 -1.440 0.162 RESID 61 (L): -1.325 -0.028 -0.132 -0.224 0.074 -0.485 RESID 62 (V): -6.704 0.251 -1.244 -0.959 0.606 -0.316 RESID 63 (E): -3.691 0.070 -0.038 0.105 0.102 -0.102 RESID 64 (K): -3.294 0.016 0.259 0.320 1.720 -0.075 RESID 65 (S): -1.067 -0.010 -1.133 -0.199 0.191 0.735 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 60 Average Difference: 0.204 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 67 Average Difference: -0.018 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 45 Average Difference: -0.027 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 64 Average Difference: 0.241 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 61 Average Difference: 0.193 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 60 Average Difference: -0.085 +/- 0.483 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.546 -0.092 RESID 2 (P): CA 62.989 62.989 62.983 0.006 RESID 2 (P): CB 32.198 32.198 31.598 0.600 RESID 3 (L): N 122.257 122.257 126.352 -4.095 RESID 3 (L): HA 4.306 4.306 4.533 -0.227 RESID 3 (L): C 177.896 177.896 177.072 0.824 RESID 3 (L): CA 55.428 55.428 54.755 0.673 RESID 3 (L): CB 41.933 41.933 42.529 -0.596 RESID 3 (L): H 8.577 8.577 8.383 0.194 RESID 4 (G): N 110.428 110.428 113.164 -2.736 RESID 4 (G): C 173.937 173.937 173.776 0.161 RESID 4 (G): CA 45.110 45.110 44.836 0.274 RESID 4 (G): H 8.556 8.556 8.651 -0.095 RESID 5 (S): N 117.126 117.126 120.805 -3.679 RESID 5 (S): HA 4.763 4.763 4.862 -0.099 RESID 5 (S): C 172.943 172.943 173.412 -0.469 RESID 5 (S): CA 56.352 56.352 55.205 1.147 RESID 5 (S): CB 63.008 63.008 64.955 -1.947 RESID 5 (S): H 8.045 8.045 8.177 -0.132 RESID 6 (P): HA 4.454 4.454 4.379 0.075 RESID 6 (P): CA 63.333 63.333 63.920 -0.587 RESID 6 (P): CB 31.786 31.786 32.168 -0.382 RESID 7 (E): N 119.707 119.707 119.627 0.080 RESID 7 (E): HA 4.255 4.255 4.443 -0.188 RESID 7 (E): C 176.152 176.152 175.533 0.619 RESID 7 (E): CA 56.244 56.244 56.146 0.098 RESID 7 (E): CB 29.729 29.729 28.788 0.941 RESID 7 (E): H 8.362 8.362 8.327 0.035 RESID 8 (E): N 121.201 121.201 122.769 -1.568 RESID 8 (E): HA 4.293 4.293 4.502 -0.209 RESID 8 (E): CA 56.216 56.216 55.696 0.520 RESID 8 (E): CB 30.152 30.152 29.450 0.703 RESID 8 (E): H 8.204 8.204 8.566 -0.362 RESID 9 (T): N 120.092 120.092 115.586 4.506 RESID 9 (T): HA 4.382 4.382 4.601 -0.219 RESID 9 (T): C 172.862 172.862 173.060 -0.198 RESID 9 (T): CA 62.473 62.473 61.790 0.683 RESID 9 (T): CB 69.635 69.635 70.853 -1.218 RESID 9 (T): H 8.721 8.721 7.758 0.963 RESID 10 (V): N 128.029 128.029 121.837 6.192 RESID 10 (V): HA 4.788 4.788 4.922 -0.134 RESID 10 (V): C 175.761 175.761 174.808 0.953 RESID 10 (V): CA 61.658 61.658 60.208 1.450 RESID 10 (V): CB 32.897 32.897 34.712 -1.815 RESID 10 (V): H 8.686 8.686 8.792 -0.106 RESID 11 (V): N 119.001 119.001 117.047 1.954 RESID 11 (V): HA 5.253 5.253 5.410 -0.157 RESID 11 (V): C 173.464 173.464 175.002 -1.538 RESID 11 (V): CA 57.635 57.635 59.219 -1.585 RESID 11 (V): CB 35.021 35.021 35.633 -0.612 RESID 11 (V): H 9.205 9.205 8.924 0.281 RESID 12 (I): N 121.019 121.019 121.316 -0.297 RESID 12 (I): HA 5.075 5.075 5.150 -0.075 RESID 12 (I): C 176.267 176.267 175.930 0.337 RESID 12 (I): CA 58.517 58.517 59.023 -0.506 RESID 12 (I): CB 40.875 40.875 40.115 0.760 RESID 12 (I): H 9.408 9.408 8.853 0.555 RESID 13 (A): N 125.370 125.370 129.206 -3.836 RESID 13 (A): HA 4.997 4.997 5.004 -0.007 RESID 13 (A): CA 51.284 51.284 51.471 -0.187 RESID 13 (A): CB 20.026 20.026 19.943 0.083 RESID 13 (A): H 8.174 8.174 9.029 -0.855 RESID 14 (L): N 126.292 126.292 123.747 2.545 RESID 14 (L): HA 3.891 3.891 4.104 -0.213 RESID 14 (L): C 175.664 175.664 175.980 -0.316 RESID 14 (L): CA 55.631 55.631 55.491 0.140 RESID 14 (L): CB 43.662 43.662 42.346 1.316 RESID 14 (L): H 9.409 9.409 8.132 1.277 RESID 15 (Y): N 110.511 110.511 113.064 -2.553 RESID 15 (Y): HA 4.729 4.729 4.745 -0.016 RESID 15 (Y): C 173.709 173.709 174.028 -0.319 RESID 15 (Y): CA 53.305 53.305 56.028 -2.723 RESID 15 (Y): CB 42.243 42.243 42.109 0.134 RESID 15 (Y): H 6.906 6.906 7.497 -0.591 RESID 16 (D): N 117.114 117.114 121.305 -4.191 RESID 16 (D): HA 4.438 4.438 4.702 -0.264 RESID 16 (D): C 175.990 175.990 175.160 0.830 RESID 16 (D): CA 54.348 54.348 54.404 -0.056 RESID 16 (D): CB 39.512 39.512 40.372 -0.860 RESID 16 (D): H 8.282 8.282 8.578 -0.296 RESID 17 (Y): N 121.848 121.848 126.330 -4.482 RESID 17 (Y): HA 4.915 4.915 4.510 0.405 RESID 17 (Y): C 173.775 173.775 174.371 -0.596 RESID 17 (Y): CA 57.555 57.555 57.982 -0.427 RESID 17 (Y): CB 42.072 42.072 40.565 1.507 RESID 17 (Y): H 8.722 8.722 7.764 0.958 RESID 18 (Q): N 126.102 126.102 124.453 1.649 RESID 18 (Q): HA 4.512 4.512 4.284 0.228 RESID 18 (Q): C 173.896 173.896 174.096 -0.200 RESID 18 (Q): CA 54.011 54.011 54.575 -0.564 RESID 18 (Q): CB 29.729 29.729 31.680 -1.951 RESID 18 (Q): H 7.966 7.966 7.646 0.320 RESID 19 (T): N 114.963 114.963 116.772 -1.809 RESID 19 (T): HA 4.333 4.333 4.260 0.073 RESID 19 (T): CA 59.704 59.704 61.060 -1.356 RESID 19 (T): CB 68.914 68.914 69.606 -0.692 RESID 19 (T): H 7.959 7.959 7.986 -0.027 RESID 20 (N): N 121.557 121.557 121.243 0.314 RESID 20 (N): HA 4.909 4.909 4.779 0.130 RESID 20 (N): CA 52.183 52.183 53.615 -1.433 RESID 20 (N): CB 39.673 39.673 39.430 0.243 RESID 20 (N): H 8.707 8.707 8.718 -0.011 RESID 21 (D): N 124.744 124.744 119.021 5.723 RESID 21 (D): HA 4.859 4.859 5.033 -0.174 RESID 21 (D): C 176.104 176.104 175.050 1.054 RESID 21 (D): CA 51.806 51.806 51.897 -0.091 RESID 21 (D): CB 42.907 42.907 43.216 -0.309 RESID 21 (D): H 8.337 8.337 7.725 0.612 RESID 22 (P): HA 4.498 4.498 4.327 0.172 RESID 22 (P): CA 64.412 64.412 64.189 0.223 RESID 22 (P): CB 32.198 32.198 32.370 -0.172 RESID 23 (Q): N 116.081 116.081 117.544 -1.463 RESID 23 (Q): HA 4.564 4.564 4.205 0.359 RESID 23 (Q): CA 55.894 55.894 57.576 -1.682 RESID 23 (Q): CB 29.403 29.403 28.592 0.811 RESID 23 (Q): H 8.906 8.906 8.620 0.286 RESID 24 (E): N 120.362 120.362 116.431 3.931 RESID 24 (E): HA 5.357 5.357 4.967 0.390 RESID 24 (E): C 174.507 174.507 175.377 -0.870 RESID 24 (E): CA 55.002 55.002 55.046 -0.044 RESID 24 (E): CB 33.242 33.242 31.847 1.395 RESID 24 (E): H 7.892 7.892 7.620 0.272 RESID 25 (L): N 121.981 121.981 120.738 1.243 RESID 25 (L): HA 4.397 4.397 4.679 -0.282 RESID 25 (L): CA 53.209 53.209 53.186 0.023 RESID 25 (L): CB 45.446 45.446 44.706 0.740 RESID 25 (L): H 7.556 7.556 8.854 -1.298 RESID 26 (A): N 124.532 124.532 121.500 3.032 RESID 26 (A): HA 4.579 4.579 4.623 -0.044 RESID 26 (A): CA 51.605 51.605 50.959 0.646 RESID 26 (A): CB 19.224 19.224 20.794 -1.570 RESID 26 (A): H 7.822 7.822 8.237 -0.415 RESID 27 (L): N 116.990 116.990 119.905 -2.915 RESID 27 (L): HA 5.016 5.016 4.659 0.357 RESID 27 (L): CA 52.773 52.773 53.821 -1.048 RESID 27 (L): CB 45.090 45.090 44.212 0.878 RESID 27 (L): H 8.665 8.665 7.987 0.678 RESID 28 (R): N 123.396 123.396 120.353 3.043 RESID 28 (R): HA 4.977 4.977 4.750 0.227 RESID 28 (R): C 174.617 174.617 174.910 -0.293 RESID 28 (R): CA 53.546 53.546 53.857 -0.311 RESID 28 (R): CB 32.304 32.304 33.139 -0.835 RESID 28 (R): H 8.317 8.317 8.269 0.048 RESID 29 (R): N 123.761 123.761 125.261 -1.500 RESID 29 (R): HA 3.355 3.355 3.922 -0.567 RESID 29 (R): C 176.348 176.348 175.856 0.492 RESID 29 (R): CA 57.956 57.956 57.776 0.180 RESID 29 (R): CB 30.210 30.210 30.454 -0.245 RESID 29 (R): H 8.893 8.893 8.795 0.098 RESID 30 (N): N 117.450 117.450 117.951 -0.501 RESID 30 (N): HA 4.222 4.222 4.269 -0.047 RESID 30 (N): CA 55.647 55.647 54.490 1.157 RESID 30 (N): CB 37.437 37.437 36.891 0.547 RESID 30 (N): H 9.223 9.223 8.747 0.476 RESID 31 (E): N 122.520 122.520 117.932 4.588 RESID 31 (E): HA 4.394 4.394 4.560 -0.166 RESID 31 (E): CA 56.585 56.585 54.667 1.918 RESID 31 (E): CB 29.606 29.606 33.641 -4.035 RESID 31 (E): H 8.396 8.396 7.709 0.687 RESID 32 (E): N 118.984 118.984 121.088 -2.104 RESID 32 (E): HA 5.023 5.023 5.405 -0.382 RESID 32 (E): C 175.566 175.566 175.406 0.160 RESID 32 (E): CA 54.853 54.853 55.110 -0.257 RESID 32 (E): CB 31.733 31.733 33.297 -1.564 RESID 32 (E): H 7.914 7.914 8.544 -0.630 RESID 33 (Y): N 118.809 118.809 119.145 -0.336 RESID 33 (Y): HA 4.674 4.674 5.089 -0.415 RESID 33 (Y): C 174.198 174.198 175.491 -1.293 RESID 33 (Y): CA 56.432 56.432 56.950 -0.518 RESID 33 (Y): CB 41.998 41.998 42.507 -0.509 RESID 33 (Y): H 9.329 9.329 8.979 0.350 RESID 34 (C): N 119.825 119.825 123.916 -4.091 RESID 34 (C): HA 4.940 4.940 4.456 0.484 RESID 34 (C): C 174.931 174.931 174.372 0.559 RESID 34 (C): CA 57.934 57.934 60.287 -2.353 RESID 34 (C): CB 28.335 28.335 27.869 0.466 RESID 34 (C): H 9.087 9.087 9.041 0.046 RESID 35 (L): N 128.148 128.148 127.626 0.522 RESID 35 (L): HA 4.321 4.321 4.088 0.233 RESID 35 (L): CA 55.429 55.429 56.317 -0.888 RESID 35 (L): CB 42.920 42.920 41.834 1.085 RESID 35 (L): H 8.936 8.936 8.546 0.390 RESID 36 (L): N 126.934 126.934 124.736 2.198 RESID 36 (L): HA 4.532 4.532 4.525 0.007 RESID 36 (L): C 177.391 177.391 177.054 0.337 RESID 36 (L): CA 55.300 55.300 55.334 -0.035 RESID 36 (L): CB 42.714 42.714 43.588 -0.874 RESID 36 (L): H 8.853 8.853 8.946 -0.093 RESID 37 (D): N 115.232 115.232 120.028 -4.796 RESID 37 (D): HA 4.750 4.750 4.812 -0.062 RESID 37 (D): C 175.028 175.028 173.813 1.215 RESID 37 (D): CA 54.452 54.452 53.926 0.526 RESID 37 (D): CB 43.405 43.405 43.924 -0.519 RESID 37 (D): H 7.532 7.532 7.947 -0.415 RESID 38 (S): N 123.573 123.573 118.350 5.223 RESID 38 (S): HA 4.063 4.063 3.990 0.073 RESID 38 (S): C 173.969 173.969 173.529 0.440 RESID 38 (S): CA 56.644 56.644 56.756 -0.112 RESID 38 (S): CB 62.046 62.046 63.123 -1.077 RESID 38 (S): H 8.947 8.947 8.410 0.537 RESID 39 (S): N 118.573 118.573 119.981 -1.408 RESID 39 (S): HA 4.063 4.063 4.432 -0.369 RESID 39 (S): C 175.322 175.322 173.845 1.477 RESID 39 (S): CA 61.512 61.512 59.837 1.675 RESID 39 (S): CB 63.154 63.154 63.885 -0.731 RESID 39 (S): H 8.554 8.554 8.291 0.263 RESID 40 (E): N 124.126 124.126 118.913 5.213 RESID 40 (E): HA 4.706 4.706 4.485 0.221 RESID 40 (E): C 176.625 176.625 175.865 0.760 RESID 40 (E): CA 55.230 55.230 55.909 -0.679 RESID 40 (E): CB 29.889 29.889 32.105 -2.216 RESID 40 (E): H 8.791 8.791 7.343 1.448 RESID 41 (I): N 117.418 117.418 122.548 -5.130 RESID 41 (I): HA 4.008 4.008 3.461 0.547 RESID 41 (I): C 178.417 178.417 176.602 1.815 RESID 41 (I): CA 64.291 64.291 64.043 0.248 RESID 41 (I): CB 38.069 38.069 38.031 0.038 RESID 41 (I): H 8.193 8.193 8.763 -0.570 RESID 42 (H): N 116.423 116.423 118.411 -1.988 RESID 42 (H): HA 4.363 4.363 4.377 -0.014 RESID 42 (H): C 175.419 175.419 175.681 -0.262 RESID 42 (H): CA 57.635 57.635 58.815 -1.180 RESID 42 (H): CB 30.931 30.931 29.803 1.128 RESID 42 (H): H 8.647 8.647 8.418 0.229 RESID 43 (W): N 121.017 121.017 114.101 6.916 RESID 43 (W): HA 5.171 5.171 4.998 0.173 RESID 43 (W): C 174.198 174.198 173.806 0.392 RESID 43 (W): CA 55.711 55.711 56.091 -0.380 RESID 43 (W): CB 31.733 31.733 30.723 1.010 RESID 43 (W): H 7.448 7.448 7.484 -0.036 RESID 44 (W): N 124.515 124.515 124.776 -0.261 RESID 44 (W): HA 5.530 5.530 5.225 0.305 RESID 44 (W): C 174.637 174.637 176.045 -1.408 RESID 44 (W): CA 53.242 53.242 54.884 -1.642 RESID 44 (W): CB 32.245 32.245 31.582 0.663 RESID 44 (W): H 9.259 9.259 9.061 0.198 RESID 45 (R): N 122.961 122.961 126.025 -3.064 RESID 45 (R): HA 4.725 4.725 4.951 -0.226 RESID 45 (R): C 175.760 175.760 175.314 0.446 RESID 45 (R): CA 55.069 55.069 56.218 -1.149 RESID 45 (R): CB 32.295 32.295 30.691 1.604 RESID 45 (R): H 8.893 8.893 9.235 -0.342 RESID 46 (V): N 119.847 119.847 117.402 2.445 RESID 46 (V): HA 5.397 5.397 5.216 0.181 RESID 46 (V): C 172.878 172.878 173.662 -0.784 RESID 46 (V): CA 58.437 58.437 58.640 -0.203 RESID 46 (V): CB 36.644 36.644 36.156 0.488 RESID 46 (V): H 8.842 8.842 8.940 -0.098 RESID 47 (Q): N 118.413 118.413 119.362 -0.949 RESID 47 (Q): HA 5.676 5.676 5.122 0.554 RESID 47 (Q): C 176.056 176.056 174.944 1.112 RESID 47 (Q): CA 53.359 53.359 54.054 -0.695 RESID 47 (Q): CB 34.650 34.650 32.683 1.967 RESID 47 (Q): H 8.946 8.946 8.570 0.376 RESID 48 (D): N 125.868 125.868 126.586 -0.718 RESID 48 (D): HA 5.055 5.055 4.874 0.181 RESID 48 (D): C 178.107 178.107 176.618 1.489 RESID 48 (D): CA 52.421 52.421 53.678 -1.257 RESID 48 (D): CB 42.920 42.920 43.310 -0.390 RESID 48 (D): H 9.215 9.215 8.942 0.273 RESID 49 (R): N 117.439 117.439 118.001 -0.562 RESID 49 (R): HA 4.188 4.188 4.343 -0.155 RESID 49 (R): C 176.658 176.658 175.579 1.079 RESID 49 (R): CA 57.315 57.315 57.032 0.283 RESID 49 (R): CB 29.160 29.160 29.464 -0.304 RESID 49 (R): H 8.927 8.927 8.638 0.289 RESID 50 (N): N 117.432 117.432 117.599 -0.167 RESID 50 (N): HA 4.884 4.884 4.793 0.091 RESID 50 (N): CA 52.473 52.473 53.483 -1.010 RESID 50 (N): CB 39.704 39.704 39.834 -0.130 RESID 50 (N): H 8.297 8.297 8.318 -0.021 RESID 51 (G): N 107.556 107.556 107.174 0.382 RESID 51 (G): CA 45.298 45.298 44.650 0.648 RESID 51 (G): H 8.134 8.134 8.017 0.117 RESID 52 (H): N 121.945 121.945 118.678 3.267 RESID 52 (H): HA 4.801 4.801 4.881 -0.080 RESID 52 (H): C 173.644 173.644 173.625 0.019 RESID 52 (H): CA 55.069 55.069 55.183 -0.114 RESID 52 (H): CB 28.766 28.766 31.560 -2.794 RESID 52 (H): H 8.628 8.628 8.132 0.496 RESID 53 (E): N 120.372 120.372 124.483 -4.111 RESID 53 (E): HA 5.797 5.797 5.345 0.452 RESID 53 (E): C 176.136 176.136 175.592 0.544 RESID 53 (E): CA 53.866 53.866 55.046 -1.180 RESID 53 (E): CB 34.059 34.059 32.578 1.481 RESID 53 (E): H 8.742 8.742 8.876 -0.134 RESID 54 (G): N 105.868 105.868 109.340 -3.472 RESID 54 (G): CA 45.240 45.240 45.156 0.084 RESID 54 (G): H 8.456 8.456 8.877 -0.421 RESID 55 (Y): N 119.076 119.076 118.644 0.432 RESID 55 (Y): HA 5.340 5.340 5.274 0.066 RESID 55 (Y): C 176.152 176.152 176.049 0.103 RESID 55 (Y): CA 58.838 58.838 57.986 0.852 RESID 55 (Y): CB 40.715 40.715 40.646 0.069 RESID 55 (Y): H 8.862 8.862 8.266 0.596 RESID 56 (V): N 112.136 112.136 113.999 -1.863 RESID 56 (V): HA 4.831 4.831 4.612 0.219 RESID 56 (V): C 172.084 172.084 173.518 -1.434 RESID 56 (V): CA 57.466 57.466 57.970 -0.504 RESID 56 (V): CB 33.363 33.363 35.058 -1.695 RESID 56 (V): H 9.177 9.177 8.993 0.184 RESID 57 (P): HA 3.815 3.815 4.590 -0.775 RESID 57 (P): CA 61.271 61.271 62.461 -1.190 RESID 57 (P): CB 30.548 30.548 31.916 -1.368 RESID 58 (S): N 122.141 122.141 119.764 2.377 RESID 58 (S): HA 2.809 2.809 3.680 -0.871 RESID 58 (S): C 176.101 176.101 175.931 0.170 RESID 58 (S): CA 60.150 60.150 59.916 0.235 RESID 58 (S): CB 60.053 60.053 61.651 -1.599 RESID 58 (S): H 7.825 7.825 8.070 -0.245 RESID 59 (S): N 114.671 114.671 116.101 -1.430 RESID 59 (S): HA 4.116 4.116 4.120 -0.004 RESID 59 (S): CA 59.400 59.400 60.785 -1.385 RESID 59 (S): CB 62.527 62.527 62.958 -0.431 RESID 59 (S): H 7.771 7.771 8.492 -0.721 RESID 60 (Y): N 122.029 122.029 117.977 4.052 RESID 60 (Y): HA 4.512 4.512 4.754 -0.242 RESID 60 (Y): C 174.036 174.036 174.099 -0.063 RESID 60 (Y): CA 57.796 57.796 56.987 0.809 RESID 60 (Y): CB 37.427 37.427 38.819 -1.392 RESID 60 (Y): H 7.609 7.609 7.431 0.178 RESID 61 (L): N 119.136 119.136 119.944 -0.808 RESID 61 (L): HA 5.403 5.403 5.398 0.005 RESID 61 (L): C 175.794 175.794 175.633 0.161 RESID 61 (L): CA 53.465 53.465 53.757 -0.292 RESID 61 (L): CB 46.585 46.585 46.559 0.026 RESID 61 (L): H 7.307 7.307 7.825 -0.518 RESID 62 (V): N 116.156 116.156 122.091 -5.935 RESID 62 (V): HA 4.630 4.630 4.419 0.211 RESID 62 (V): C 174.165 174.165 174.985 -0.820 RESID 62 (V): CA 59.640 59.640 59.699 -0.059 RESID 62 (V): CB 35.663 35.663 36.281 -0.618 RESID 62 (V): H 8.635 8.635 8.907 -0.272 RESID 63 (E): N 124.844 124.844 128.533 -3.689 RESID 63 (E): HA 4.418 4.418 4.316 0.102 RESID 63 (E): C 176.234 176.234 175.901 0.333 RESID 63 (E): CA 57.475 57.475 57.430 0.045 RESID 63 (E): CB 30.049 30.049 29.900 0.149 RESID 63 (E): H 8.884 8.884 8.854 0.030 RESID 64 (K): N 125.773 125.773 128.835 -3.062 RESID 64 (K): HA 4.179 4.179 4.251 -0.072 RESID 64 (K): C 176.038 176.038 175.513 0.525 RESID 64 (K): CA 56.803 56.803 56.061 0.742 RESID 64 (K): CB 33.578 33.578 31.825 1.753 RESID 64 (K): H 8.496 8.496 8.589 -0.093 RESID 65 (S): N 121.732 121.732 122.251 -0.519 RESID 65 (S): HA 4.789 4.789 4.934 -0.145 RESID 65 (S): C 172.796 172.796 173.138 -0.342 RESID 65 (S): CA 56.112 56.112 55.961 0.152 RESID 65 (S): CB 63.169 63.169 63.573 -0.404 RESID 65 (S): H 8.620 8.620 7.988 0.632 N HA C CA CB H RESID 3 (L): -4.095 -0.227 0.824 0.673 -0.596 0.194 RESID 4 (G): -2.736 ----- 0.161 0.274 ----- -0.095 RESID 5 (S): -3.679 -0.099 -0.469 1.147 -1.947 -0.132 RESID 6 (P): ----- 0.075 ----- -0.587 -0.382 ----- RESID 7 (E): 0.080 -0.188 0.619 0.098 0.941 0.035 RESID 8 (E): -1.568 -0.209 ----- 0.520 0.703 -0.362 RESID 9 (T): 4.506 -0.219 -0.198 0.683 -1.218 0.963 RESID 10 (V): 6.192 -0.134 0.953 1.450 -1.815 -0.106 RESID 11 (V): 1.954 -0.157 -1.538 -1.585 -0.612 0.281 RESID 12 (I): -0.297 -0.075 0.337 -0.506 0.760 0.555 RESID 13 (A): -3.836 -0.007 ----- -0.187 0.083 -0.855 RESID 14 (L): 2.545 -0.213 -0.316 0.140 1.316 1.277 RESID 15 (Y): -2.553 -0.016 -0.319 -2.723 0.134 -0.591 RESID 16 (D): -4.191 -0.264 0.830 -0.056 -0.860 -0.296 RESID 17 (Y): -4.482 0.405 -0.596 -0.427 1.507 0.958 RESID 18 (Q): 1.649 0.228 -0.200 -0.564 -1.951 0.320 RESID 19 (T): -1.809 0.073 ----- -1.356 -0.692 -0.027 RESID 20 (N): 0.314 0.130 ----- -1.433 0.243 -0.011 RESID 21 (D): 5.723 -0.174 1.054 -0.091 -0.309 0.612 RESID 22 (P): ----- 0.172 ----- 0.223 -0.172 ----- RESID 23 (Q): -1.463 0.359 ----- -1.682 0.811 0.286 RESID 24 (E): 3.931 0.390 -0.870 -0.044 1.395 0.272 RESID 25 (L): 1.243 -0.282 ----- 0.023 0.740 -1.298 RESID 26 (A): 3.032 -0.044 ----- 0.646 -1.570 -0.415 RESID 27 (L): -2.915 0.357 ----- -1.048 0.878 0.678 RESID 28 (R): 3.043 0.227 -0.293 -0.311 -0.835 0.048 RESID 29 (R): -1.500 -0.567 0.492 0.180 -0.245 0.098 RESID 30 (N): -0.501 -0.047 ----- 1.157 0.547 0.476 RESID 31 (E): 4.588 -0.166 ----- 1.918 -4.035 0.687 RESID 32 (E): -2.104 -0.382 0.160 -0.257 -1.564 -0.630 RESID 33 (Y): -0.336 -0.415 -1.293 -0.518 -0.509 0.350 RESID 34 (C): -4.091 0.484 0.559 -2.353 0.466 0.046 RESID 35 (L): 0.522 0.233 ----- -0.888 1.085 0.390 RESID 36 (L): 2.198 0.007 0.337 -0.035 -0.874 -0.093 RESID 37 (D): -4.796 -0.062 1.215 0.526 -0.519 -0.415 RESID 38 (S): 5.223 0.073 0.440 -0.112 -1.077 0.537 RESID 39 (S): -1.408 -0.369 1.477 1.675 -0.731 0.263 RESID 40 (E): 5.213 0.221 0.760 -0.679 -2.216 1.448 RESID 41 (I): -5.130 0.547 1.815 0.248 0.038 -0.570 RESID 42 (H): -1.988 -0.014 -0.262 -1.180 1.128 0.229 RESID 43 (W): 6.916 0.173 0.392 -0.380 1.010 -0.036 RESID 44 (W): -0.261 0.305 -1.408 -1.642 0.663 0.198 RESID 45 (R): -3.064 -0.226 0.446 -1.149 1.604 -0.342 RESID 46 (V): 2.445 0.181 -0.784 -0.203 0.488 -0.098 RESID 47 (Q): -0.949 0.554 1.112 -0.695 1.967 0.376 RESID 48 (D): -0.718 0.181 1.489 -1.257 -0.390 0.273 RESID 49 (R): -0.562 -0.155 1.079 0.283 -0.304 0.289 RESID 50 (N): -0.167 0.091 ----- -1.010 -0.130 -0.021 RESID 51 (G): 0.382 ----- ----- 0.648 ----- 0.117 RESID 52 (H): 3.267 -0.080 0.019 -0.114 -2.794 0.496 RESID 53 (E): -4.111 0.452 0.544 -1.180 1.481 -0.134 RESID 54 (G): -3.472 ----- ----- 0.084 ----- -0.421 RESID 55 (Y): 0.432 0.066 0.103 0.852 0.069 0.596 RESID 56 (V): -1.863 0.219 -1.434 -0.504 -1.695 0.184 RESID 57 (P): ----- -0.775 ----- -1.190 -1.368 ----- RESID 58 (S): 2.377 -0.871 0.170 0.235 -1.599 -0.245 RESID 59 (S): -1.430 -0.004 ----- -1.385 -0.431 -0.721 RESID 60 (Y): 4.052 -0.242 -0.063 0.809 -1.392 0.178 RESID 61 (L): -0.808 0.005 0.161 -0.292 0.026 -0.518 RESID 62 (V): -5.935 0.211 -0.820 -0.059 -0.618 -0.272 RESID 63 (E): -3.689 0.102 0.333 0.045 0.149 0.030 RESID 64 (K): -3.062 -0.072 0.525 0.742 1.753 -0.093 RESID 65 (S): -0.519 -0.145 -0.342 0.152 -0.404 0.632 DATA CS_STAT_INFO N RMS: 3.174 ppm Count: 60 Average Difference: 0.238 +/- 3.192 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 67 Average Difference: 0.029 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.807 ppm Count: 45 Average Difference: -0.160 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 64 Average Difference: 0.223 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 61 Average Difference: 0.217 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 60 Average Difference: -0.093 +/- 0.500 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.513 -0.059 RESID 2 (P): CA 62.989 62.989 62.960 0.029 RESID 2 (P): CB 32.198 32.198 32.140 0.058 RESID 3 (L): N 122.257 122.257 124.758 -2.501 RESID 3 (L): HA 4.306 4.306 4.510 -0.204 RESID 3 (L): C 177.896 177.896 176.950 0.946 RESID 3 (L): CA 55.428 55.428 54.692 0.736 RESID 3 (L): CB 41.933 41.933 41.175 0.758 RESID 3 (L): H 8.577 8.577 8.507 0.070 RESID 4 (G): N 110.428 110.428 111.752 -1.324 RESID 4 (G): C 173.937 173.937 173.641 0.296 RESID 4 (G): CA 45.110 45.110 45.013 0.097 RESID 4 (G): H 8.556 8.556 8.569 -0.013 RESID 5 (S): N 117.126 117.126 115.923 1.203 RESID 5 (S): HA 4.763 4.763 4.929 -0.166 RESID 5 (S): C 172.943 172.943 172.568 0.375 RESID 5 (S): CA 56.352 56.352 56.334 0.018 RESID 5 (S): CB 63.008 63.008 64.696 -1.688 RESID 5 (S): H 8.045 8.045 8.037 0.008 RESID 6 (P): HA 4.454 4.454 4.472 -0.018 RESID 6 (P): CA 63.333 63.333 63.184 0.149 RESID 6 (P): CB 31.786 31.786 29.949 1.837 RESID 7 (E): N 119.707 119.707 121.953 -2.246 RESID 7 (E): HA 4.255 4.255 4.577 -0.322 RESID 7 (E): C 176.152 176.152 176.092 0.060 RESID 7 (E): CA 56.244 56.244 55.422 0.822 RESID 7 (E): CB 29.729 29.729 31.174 -1.445 RESID 7 (E): H 8.362 8.362 8.110 0.252 RESID 8 (E): N 121.201 121.201 124.200 -2.999 RESID 8 (E): HA 4.293 4.293 4.540 -0.247 RESID 8 (E): CA 56.216 56.216 56.476 -0.260 RESID 8 (E): CB 30.152 30.152 30.912 -0.760 RESID 8 (E): H 8.204 8.204 8.841 -0.637 RESID 9 (T): N 120.092 120.092 116.361 3.731 RESID 9 (T): HA 4.382 4.382 4.678 -0.296 RESID 9 (T): C 172.862 172.862 172.513 0.349 RESID 9 (T): CA 62.473 62.473 62.002 0.471 RESID 9 (T): CB 69.635 69.635 71.950 -2.315 RESID 9 (T): H 8.721 8.721 7.894 0.827 RESID 10 (V): N 128.029 128.029 122.233 5.796 RESID 10 (V): HA 4.788 4.788 4.804 -0.016 RESID 10 (V): C 175.761 175.761 174.661 1.100 RESID 10 (V): CA 61.658 61.658 60.430 1.228 RESID 10 (V): CB 32.897 32.897 34.779 -1.882 RESID 10 (V): H 8.686 8.686 8.747 -0.061 RESID 11 (V): N 119.001 119.001 118.952 0.049 RESID 11 (V): HA 5.253 5.253 5.426 -0.173 RESID 11 (V): C 173.464 173.464 174.626 -1.162 RESID 11 (V): CA 57.635 57.635 59.270 -1.635 RESID 11 (V): CB 35.021 35.021 35.279 -0.258 RESID 11 (V): H 9.205 9.205 8.947 0.258 RESID 12 (I): N 121.019 121.019 121.692 -0.673 RESID 12 (I): HA 5.075 5.075 5.071 0.004 RESID 12 (I): C 176.267 176.267 175.727 0.540 RESID 12 (I): CA 58.517 58.517 59.257 -0.740 RESID 12 (I): CB 40.875 40.875 40.137 0.738 RESID 12 (I): H 9.408 9.408 8.871 0.537 RESID 13 (A): N 125.370 125.370 129.174 -3.804 RESID 13 (A): HA 4.997 4.997 4.996 0.001 RESID 13 (A): CA 51.284 51.284 51.526 -0.242 RESID 13 (A): CB 20.026 20.026 20.012 0.014 RESID 13 (A): H 8.174 8.174 8.782 -0.608 RESID 14 (L): N 126.292 126.292 122.299 3.993 RESID 14 (L): HA 3.891 3.891 4.151 -0.260 RESID 14 (L): C 175.664 175.664 176.077 -0.413 RESID 14 (L): CA 55.631 55.631 55.744 -0.113 RESID 14 (L): CB 43.662 43.662 42.222 1.440 RESID 14 (L): H 9.409 9.409 8.165 1.244 RESID 15 (Y): N 110.511 110.511 114.196 -3.685 RESID 15 (Y): HA 4.729 4.729 4.694 0.035 RESID 15 (Y): C 173.709 173.709 173.958 -0.249 RESID 15 (Y): CA 53.305 53.305 56.017 -2.712 RESID 15 (Y): CB 42.243 42.243 41.925 0.318 RESID 15 (Y): H 6.906 6.906 7.581 -0.675 RESID 16 (D): N 117.114 117.114 120.009 -2.895 RESID 16 (D): HA 4.438 4.438 4.578 -0.140 RESID 16 (D): C 175.990 175.990 174.810 1.180 RESID 16 (D): CA 54.348 54.348 54.751 -0.403 RESID 16 (D): CB 39.512 39.512 39.977 -0.465 RESID 16 (D): H 8.282 8.282 8.597 -0.315 RESID 17 (Y): N 121.848 121.848 124.331 -2.483 RESID 17 (Y): HA 4.915 4.915 4.448 0.467 RESID 17 (Y): C 173.775 173.775 174.272 -0.497 RESID 17 (Y): CA 57.555 57.555 58.001 -0.446 RESID 17 (Y): CB 42.072 42.072 40.341 1.731 RESID 17 (Y): H 8.722 8.722 7.801 0.921 RESID 18 (Q): N 126.102 126.102 125.758 0.344 RESID 18 (Q): HA 4.512 4.512 4.192 0.320 RESID 18 (Q): C 173.896 173.896 173.979 -0.083 RESID 18 (Q): CA 54.011 54.011 54.251 -0.240 RESID 18 (Q): CB 29.729 29.729 31.873 -2.144 RESID 18 (Q): H 7.966 7.966 7.747 0.219 RESID 19 (T): N 114.963 114.963 116.619 -1.656 RESID 19 (T): HA 4.333 4.333 4.245 0.088 RESID 19 (T): CA 59.704 59.704 61.303 -1.599 RESID 19 (T): CB 68.914 68.914 69.681 -0.767 RESID 19 (T): H 7.959 7.959 7.891 0.068 RESID 20 (N): N 121.557 121.557 121.444 0.113 RESID 20 (N): HA 4.909 4.909 4.769 0.140 RESID 20 (N): CA 52.183 52.183 53.741 -1.558 RESID 20 (N): CB 39.673 39.673 39.428 0.245 RESID 20 (N): H 8.707 8.707 8.747 -0.040 RESID 21 (D): N 124.744 124.744 118.481 6.263 RESID 21 (D): HA 4.859 4.859 5.027 -0.168 RESID 21 (D): C 176.104 176.104 174.996 1.108 RESID 21 (D): CA 51.806 51.806 51.536 0.270 RESID 21 (D): CB 42.907 42.907 42.905 0.002 RESID 21 (D): H 8.337 8.337 7.695 0.642 RESID 22 (P): HA 4.498 4.498 4.305 0.193 RESID 22 (P): CA 64.412 64.412 64.326 0.086 RESID 22 (P): CB 32.198 32.198 32.499 -0.301 RESID 23 (Q): N 116.081 116.081 117.751 -1.670 RESID 23 (Q): HA 4.564 4.564 4.201 0.363 RESID 23 (Q): CA 55.894 55.894 58.124 -2.230 RESID 23 (Q): CB 29.403 29.403 28.834 0.569 RESID 23 (Q): H 8.906 8.906 8.552 0.354 RESID 24 (E): N 120.362 120.362 116.530 3.832 RESID 24 (E): HA 5.357 5.357 4.915 0.442 RESID 24 (E): C 174.507 174.507 175.652 -1.145 RESID 24 (E): CA 55.002 55.002 54.498 0.504 RESID 24 (E): CB 33.242 33.242 31.108 2.134 RESID 24 (E): H 7.892 7.892 7.649 0.243 RESID 25 (L): N 121.981 121.981 121.051 0.930 RESID 25 (L): HA 4.397 4.397 4.642 -0.245 RESID 25 (L): CA 53.209 53.209 53.123 0.086 RESID 25 (L): CB 45.446 45.446 44.457 0.989 RESID 25 (L): H 7.556 7.556 8.834 -1.278 RESID 26 (A): N 124.532 124.532 122.015 2.517 RESID 26 (A): HA 4.579 4.579 4.604 -0.025 RESID 26 (A): CA 51.605 51.605 50.921 0.684 RESID 26 (A): CB 19.224 19.224 20.537 -1.313 RESID 26 (A): H 7.822 7.822 8.211 -0.389 RESID 27 (L): N 116.990 116.990 122.492 -5.502 RESID 27 (L): HA 5.016 5.016 4.629 0.387 RESID 27 (L): CA 52.773 52.773 53.724 -0.951 RESID 27 (L): CB 45.090 45.090 44.230 0.860 RESID 27 (L): H 8.665 8.665 8.194 0.471 RESID 28 (R): N 123.396 123.396 119.955 3.441 RESID 28 (R): HA 4.977 4.977 4.648 0.329 RESID 28 (R): C 174.617 174.617 175.016 -0.399 RESID 28 (R): CA 53.546 53.546 53.963 -0.417 RESID 28 (R): CB 32.304 32.304 33.358 -1.054 RESID 28 (R): H 8.317 8.317 8.779 -0.462 RESID 29 (R): N 123.761 123.761 123.955 -0.194 RESID 29 (R): HA 3.355 3.355 3.973 -0.618 RESID 29 (R): C 176.348 176.348 176.816 -0.468 RESID 29 (R): CA 57.956 57.956 57.327 0.630 RESID 29 (R): CB 30.210 30.210 30.449 -0.239 RESID 29 (R): H 8.893 8.893 8.680 0.213 RESID 30 (N): N 117.450 117.450 120.057 -2.607 RESID 30 (N): HA 4.222 4.222 4.380 -0.158 RESID 30 (N): CA 55.647 55.647 54.460 1.187 RESID 30 (N): CB 37.437 37.437 37.738 -0.301 RESID 30 (N): H 9.223 9.223 8.758 0.465 RESID 31 (E): N 122.520 122.520 117.392 5.128 RESID 31 (E): HA 4.394 4.394 4.549 -0.155 RESID 31 (E): CA 56.585 56.585 54.805 1.780 RESID 31 (E): CB 29.606 29.606 33.546 -3.940 RESID 31 (E): H 8.396 8.396 7.746 0.650 RESID 32 (E): N 118.984 118.984 119.572 -0.588 RESID 32 (E): HA 5.023 5.023 5.504 -0.481 RESID 32 (E): C 175.566 175.566 175.301 0.265 RESID 32 (E): CA 54.853 54.853 54.903 -0.049 RESID 32 (E): CB 31.733 31.733 33.605 -1.872 RESID 32 (E): H 7.914 7.914 8.491 -0.577 RESID 33 (Y): N 118.809 118.809 119.138 -0.329 RESID 33 (Y): HA 4.674 4.674 5.009 -0.335 RESID 33 (Y): C 174.198 174.198 175.233 -1.035 RESID 33 (Y): CA 56.432 56.432 57.145 -0.714 RESID 33 (Y): CB 41.998 41.998 42.385 -0.387 RESID 33 (Y): H 9.329 9.329 9.068 0.261 RESID 34 (C): N 119.825 119.825 123.800 -3.975 RESID 34 (C): HA 4.940 4.940 4.467 0.473 RESID 34 (C): C 174.931 174.931 174.374 0.557 RESID 34 (C): CA 57.934 57.934 60.262 -2.328 RESID 34 (C): CB 28.335 28.335 27.275 1.060 RESID 34 (C): H 9.087 9.087 9.009 0.078 RESID 35 (L): N 128.148 128.148 128.123 0.025 RESID 35 (L): HA 4.321 4.321 4.140 0.181 RESID 35 (L): CA 55.429 55.429 56.160 -0.731 RESID 35 (L): CB 42.920 42.920 41.897 1.024 RESID 35 (L): H 8.936 8.936 8.379 0.557 RESID 36 (L): N 126.934 126.934 126.708 0.226 RESID 36 (L): HA 4.532 4.532 4.489 0.043 RESID 36 (L): C 177.391 177.391 176.863 0.528 RESID 36 (L): CA 55.300 55.300 55.779 -0.479 RESID 36 (L): CB 42.714 42.714 43.631 -0.917 RESID 36 (L): H 8.853 8.853 8.928 -0.075 RESID 37 (D): N 115.232 115.232 119.022 -3.790 RESID 37 (D): HA 4.750 4.750 4.787 -0.037 RESID 37 (D): C 175.028 175.028 174.044 0.984 RESID 37 (D): CA 54.452 54.452 53.328 1.124 RESID 37 (D): CB 43.405 43.405 43.836 -0.431 RESID 37 (D): H 7.532 7.532 8.054 -0.522 RESID 38 (S): N 123.573 123.573 118.018 5.555 RESID 38 (S): HA 4.063 4.063 3.807 0.256 RESID 38 (S): C 173.969 173.969 173.358 0.611 RESID 38 (S): CA 56.644 56.644 56.851 -0.207 RESID 38 (S): CB 62.046 62.046 63.140 -1.094 RESID 38 (S): H 8.947 8.947 8.334 0.613 RESID 39 (S): N 118.573 118.573 119.593 -1.020 RESID 39 (S): HA 4.063 4.063 4.354 -0.291 RESID 39 (S): C 175.322 175.322 174.355 0.967 RESID 39 (S): CA 61.512 61.512 59.596 1.916 RESID 39 (S): CB 63.154 63.154 63.509 -0.355 RESID 39 (S): H 8.554 8.554 8.297 0.257 RESID 40 (E): N 124.126 124.126 118.735 5.391 RESID 40 (E): HA 4.706 4.706 4.495 0.211 RESID 40 (E): C 176.625 176.625 175.896 0.729 RESID 40 (E): CA 55.230 55.230 56.098 -0.868 RESID 40 (E): CB 29.889 29.889 32.440 -2.551 RESID 40 (E): H 8.791 8.791 7.451 1.340 RESID 41 (I): N 117.418 117.418 122.789 -5.371 RESID 41 (I): HA 4.008 4.008 3.451 0.557 RESID 41 (I): C 178.417 178.417 176.548 1.869 RESID 41 (I): CA 64.291 64.291 64.041 0.250 RESID 41 (I): CB 38.069 38.069 38.054 0.015 RESID 41 (I): H 8.193 8.193 8.748 -0.555 RESID 42 (H): N 116.423 116.423 118.444 -2.021 RESID 42 (H): HA 4.363 4.363 4.374 -0.011 RESID 42 (H): C 175.419 175.419 175.667 -0.248 RESID 42 (H): CA 57.635 57.635 58.916 -1.281 RESID 42 (H): CB 30.931 30.931 29.811 1.120 RESID 42 (H): H 8.647 8.647 8.435 0.212 RESID 43 (W): N 121.017 121.017 114.174 6.843 RESID 43 (W): HA 5.171 5.171 5.004 0.167 RESID 43 (W): C 174.198 174.198 173.818 0.380 RESID 43 (W): CA 55.711 55.711 56.092 -0.381 RESID 43 (W): CB 31.733 31.733 30.727 1.006 RESID 43 (W): H 7.448 7.448 7.484 -0.036 RESID 44 (W): N 124.515 124.515 124.887 -0.372 RESID 44 (W): HA 5.530 5.530 5.227 0.303 RESID 44 (W): C 174.637 174.637 176.097 -1.460 RESID 44 (W): CA 53.242 53.242 54.887 -1.645 RESID 44 (W): CB 32.245 32.245 31.517 0.728 RESID 44 (W): H 9.259 9.259 9.077 0.182 RESID 45 (R): N 122.961 122.961 125.794 -2.833 RESID 45 (R): HA 4.725 4.725 4.911 -0.186 RESID 45 (R): C 175.760 175.760 175.355 0.405 RESID 45 (R): CA 55.069 55.069 56.476 -1.407 RESID 45 (R): CB 32.295 32.295 30.666 1.629 RESID 45 (R): H 8.893 8.893 9.139 -0.246 RESID 46 (V): N 119.847 119.847 118.054 1.793 RESID 46 (V): HA 5.397 5.397 5.144 0.253 RESID 46 (V): C 172.878 172.878 173.560 -0.682 RESID 46 (V): CA 58.437 58.437 59.262 -0.825 RESID 46 (V): CB 36.644 36.644 36.408 0.236 RESID 46 (V): H 8.842 8.842 8.893 -0.051 RESID 47 (Q): N 118.413 118.413 120.190 -1.777 RESID 47 (Q): HA 5.676 5.676 5.153 0.523 RESID 47 (Q): C 176.056 176.056 174.854 1.202 RESID 47 (Q): CA 53.359 53.359 53.955 -0.596 RESID 47 (Q): CB 34.650 34.650 32.840 1.810 RESID 47 (Q): H 8.946 8.946 8.564 0.382 RESID 48 (D): N 125.868 125.868 126.420 -0.552 RESID 48 (D): HA 5.055 5.055 4.821 0.234 RESID 48 (D): C 178.107 178.107 176.608 1.499 RESID 48 (D): CA 52.421 52.421 53.666 -1.246 RESID 48 (D): CB 42.920 42.920 43.297 -0.377 RESID 48 (D): H 9.215 9.215 8.855 0.360 RESID 49 (R): N 117.439 117.439 118.242 -0.803 RESID 49 (R): HA 4.188 4.188 4.332 -0.144 RESID 49 (R): C 176.658 176.658 175.511 1.147 RESID 49 (R): CA 57.315 57.315 57.058 0.257 RESID 49 (R): CB 29.160 29.160 29.435 -0.275 RESID 49 (R): H 8.927 8.927 8.627 0.300 RESID 50 (N): N 117.432 117.432 117.560 -0.128 RESID 50 (N): HA 4.884 4.884 4.776 0.108 RESID 50 (N): CA 52.473 52.473 53.469 -0.996 RESID 50 (N): CB 39.704 39.704 39.811 -0.107 RESID 50 (N): H 8.297 8.297 8.295 0.002 RESID 51 (G): N 107.556 107.556 107.140 0.416 RESID 51 (G): CA 45.298 45.298 44.661 0.637 RESID 51 (G): H 8.134 8.134 8.019 0.115 RESID 52 (H): N 121.945 121.945 118.870 3.075 RESID 52 (H): HA 4.801 4.801 4.864 -0.063 RESID 52 (H): C 173.644 173.644 173.651 -0.007 RESID 52 (H): CA 55.069 55.069 55.202 -0.133 RESID 52 (H): CB 28.766 28.766 31.333 -2.567 RESID 52 (H): H 8.628 8.628 8.144 0.484 RESID 53 (E): N 120.372 120.372 124.811 -4.439 RESID 53 (E): HA 5.797 5.797 5.278 0.519 RESID 53 (E): C 176.136 176.136 175.560 0.576 RESID 53 (E): CA 53.866 53.866 55.340 -1.474 RESID 53 (E): CB 34.059 34.059 32.111 1.948 RESID 53 (E): H 8.742 8.742 8.893 -0.151 RESID 54 (G): N 105.868 105.868 108.982 -3.114 RESID 54 (G): CA 45.240 45.240 45.166 0.074 RESID 54 (G): H 8.456 8.456 8.900 -0.444 RESID 55 (Y): N 119.076 119.076 118.329 0.747 RESID 55 (Y): HA 5.340 5.340 5.250 0.090 RESID 55 (Y): C 176.152 176.152 175.828 0.324 RESID 55 (Y): CA 58.838 58.838 58.207 0.631 RESID 55 (Y): CB 40.715 40.715 40.671 0.044 RESID 55 (Y): H 8.862 8.862 8.426 0.436 RESID 56 (V): N 112.136 112.136 114.991 -2.855 RESID 56 (V): HA 4.831 4.831 4.594 0.237 RESID 56 (V): C 172.084 172.084 173.706 -1.622 RESID 56 (V): CA 57.466 57.466 58.354 -0.888 RESID 56 (V): CB 33.363 33.363 34.975 -1.612 RESID 56 (V): H 9.177 9.177 8.910 0.267 RESID 57 (P): HA 3.815 3.815 4.551 -0.736 RESID 57 (P): CA 61.271 61.271 62.444 -1.173 RESID 57 (P): CB 30.548 30.548 31.928 -1.380 RESID 58 (S): N 122.141 122.141 119.837 2.304 RESID 58 (S): HA 2.809 2.809 3.685 -0.876 RESID 58 (S): C 176.101 176.101 176.078 0.023 RESID 58 (S): CA 60.150 60.150 60.230 -0.079 RESID 58 (S): CB 60.053 60.053 61.610 -1.557 RESID 58 (S): H 7.825 7.825 8.080 -0.255 RESID 59 (S): N 114.671 114.671 116.891 -2.220 RESID 59 (S): HA 4.116 4.116 4.034 0.082 RESID 59 (S): CA 59.400 59.400 60.484 -1.084 RESID 59 (S): CB 62.527 62.527 62.984 -0.457 RESID 59 (S): H 7.771 7.771 8.482 -0.711 RESID 60 (Y): N 122.029 122.029 116.474 5.555 RESID 60 (Y): HA 4.512 4.512 4.706 -0.194 RESID 60 (Y): C 174.036 174.036 174.259 -0.223 RESID 60 (Y): CA 57.796 57.796 56.648 1.148 RESID 60 (Y): CB 37.427 37.427 38.787 -1.360 RESID 60 (Y): H 7.609 7.609 7.375 0.234 RESID 61 (L): N 119.136 119.136 119.941 -0.805 RESID 61 (L): HA 5.403 5.403 5.389 0.014 RESID 61 (L): C 175.794 175.794 175.647 0.147 RESID 61 (L): CA 53.465 53.465 53.712 -0.247 RESID 61 (L): CB 46.585 46.585 46.502 0.083 RESID 61 (L): H 7.307 7.307 7.813 -0.506 RESID 62 (V): N 116.156 116.156 122.526 -6.370 RESID 62 (V): HA 4.630 4.630 4.462 0.168 RESID 62 (V): C 174.165 174.165 174.931 -0.766 RESID 62 (V): CA 59.640 59.640 59.843 -0.202 RESID 62 (V): CB 35.663 35.663 36.302 -0.639 RESID 62 (V): H 8.635 8.635 8.925 -0.290 RESID 63 (E): N 124.844 124.844 128.646 -3.802 RESID 63 (E): HA 4.418 4.418 4.366 0.052 RESID 63 (E): C 176.234 176.234 175.962 0.272 RESID 63 (E): CA 57.475 57.475 57.364 0.111 RESID 63 (E): CB 30.049 30.049 30.045 0.004 RESID 63 (E): H 8.884 8.884 8.926 -0.042 RESID 64 (K): N 125.773 125.773 129.157 -3.384 RESID 64 (K): HA 4.179 4.179 4.194 -0.015 RESID 64 (K): C 176.038 176.038 175.595 0.443 RESID 64 (K): CA 56.803 56.803 57.071 -0.268 RESID 64 (K): CB 33.578 33.578 32.125 1.453 RESID 64 (K): H 8.496 8.496 8.605 -0.109 RESID 65 (S): N 121.732 121.732 121.040 0.692 RESID 65 (S): HA 4.789 4.789 4.997 -0.208 RESID 65 (S): C 172.796 172.796 172.492 0.304 RESID 65 (S): CA 56.112 56.112 56.141 -0.029 RESID 65 (S): CB 63.169 63.169 64.453 -1.284 RESID 65 (S): H 8.620 8.620 8.039 0.581 N HA C CA CB H RESID 3 (L): -2.501 -0.204 0.946 0.736 0.758 0.070 RESID 4 (G): -1.324 ----- 0.296 0.097 ----- -0.013 RESID 5 (S): 1.203 -0.166 0.375 0.018 -1.688 0.008 RESID 6 (P): ----- -0.018 ----- 0.149 1.837 ----- RESID 7 (E): -2.246 -0.322 0.060 0.822 -1.445 0.252 RESID 8 (E): -2.999 -0.247 ----- -0.260 -0.760 -0.637 RESID 9 (T): 3.731 -0.296 0.349 0.471 -2.315 0.827 RESID 10 (V): 5.796 -0.016 1.100 1.228 -1.882 -0.061 RESID 11 (V): 0.049 -0.173 -1.162 -1.635 -0.258 0.258 RESID 12 (I): -0.673 0.004 0.540 -0.740 0.738 0.537 RESID 13 (A): -3.804 0.001 ----- -0.242 0.014 -0.608 RESID 14 (L): 3.993 -0.260 -0.413 -0.113 1.440 1.244 RESID 15 (Y): -3.685 0.035 -0.249 -2.712 0.318 -0.675 RESID 16 (D): -2.895 -0.140 1.180 -0.403 -0.465 -0.315 RESID 17 (Y): -2.483 0.467 -0.497 -0.446 1.731 0.921 RESID 18 (Q): 0.344 0.320 -0.083 -0.240 -2.144 0.219 RESID 19 (T): -1.656 0.088 ----- -1.599 -0.767 0.068 RESID 20 (N): 0.113 0.140 ----- -1.558 0.245 -0.040 RESID 21 (D): 6.263 -0.168 1.108 0.270 0.002 0.642 RESID 22 (P): ----- 0.193 ----- 0.086 -0.301 ----- RESID 23 (Q): -1.670 0.363 ----- -2.230 0.569 0.354 RESID 24 (E): 3.832 0.442 -1.145 0.504 2.134 0.243 RESID 25 (L): 0.930 -0.245 ----- 0.086 0.989 -1.278 RESID 26 (A): 2.517 -0.025 ----- 0.684 -1.313 -0.389 RESID 27 (L): -5.502 0.387 ----- -0.951 0.860 0.471 RESID 28 (R): 3.441 0.329 -0.399 -0.417 -1.054 -0.462 RESID 29 (R): -0.194 -0.618 -0.468 0.630 -0.239 0.213 RESID 30 (N): -2.607 -0.158 ----- 1.187 -0.301 0.465 RESID 31 (E): 5.128 -0.155 ----- 1.780 -3.940 0.650 RESID 32 (E): -0.588 -0.481 0.265 -0.049 -1.872 -0.577 RESID 33 (Y): -0.329 -0.335 -1.035 -0.714 -0.387 0.261 RESID 34 (C): -3.975 0.473 0.557 -2.328 1.060 0.078 RESID 35 (L): 0.025 0.181 ----- -0.731 1.024 0.557 RESID 36 (L): 0.226 0.043 0.528 -0.479 -0.917 -0.075 RESID 37 (D): -3.790 -0.037 0.984 1.124 -0.431 -0.522 RESID 38 (S): 5.555 0.256 0.611 -0.207 -1.094 0.613 RESID 39 (S): -1.020 -0.291 0.967 1.916 -0.355 0.257 RESID 40 (E): 5.391 0.211 0.729 -0.868 -2.551 1.340 RESID 41 (I): -5.371 0.557 1.869 0.250 0.015 -0.555 RESID 42 (H): -2.021 -0.011 -0.248 -1.281 1.120 0.212 RESID 43 (W): 6.843 0.167 0.380 -0.381 1.006 -0.036 RESID 44 (W): -0.372 0.303 -1.460 -1.645 0.728 0.182 RESID 45 (R): -2.833 -0.186 0.405 -1.407 1.629 -0.246 RESID 46 (V): 1.793 0.253 -0.682 -0.825 0.236 -0.051 RESID 47 (Q): -1.777 0.523 1.202 -0.596 1.810 0.382 RESID 48 (D): -0.552 0.234 1.499 -1.246 -0.377 0.360 RESID 49 (R): -0.803 -0.144 1.147 0.257 -0.275 0.300 RESID 50 (N): -0.128 0.108 ----- -0.996 -0.107 0.002 RESID 51 (G): 0.416 ----- ----- 0.637 ----- 0.115 RESID 52 (H): 3.075 -0.063 -0.007 -0.133 -2.567 0.484 RESID 53 (E): -4.439 0.519 0.576 -1.474 1.948 -0.151 RESID 54 (G): -3.114 ----- ----- 0.074 ----- -0.444 RESID 55 (Y): 0.747 0.090 0.324 0.631 0.044 0.436 RESID 56 (V): -2.855 0.237 -1.622 -0.888 -1.612 0.267 RESID 57 (P): ----- -0.736 ----- -1.173 -1.380 ----- RESID 58 (S): 2.304 -0.876 0.023 -0.079 -1.557 -0.255 RESID 59 (S): -2.220 0.082 ----- -1.084 -0.457 -0.711 RESID 60 (Y): 5.555 -0.194 -0.223 1.148 -1.360 0.234 RESID 61 (L): -0.805 0.014 0.147 -0.247 0.083 -0.506 RESID 62 (V): -6.370 0.168 -0.766 -0.202 -0.639 -0.290 RESID 63 (E): -3.802 0.052 0.272 0.111 0.004 -0.042 RESID 64 (K): -3.384 -0.015 0.443 -0.268 1.453 -0.109 RESID 65 (S): 0.692 -0.208 0.304 -0.029 -1.284 0.581 DATA CS_STAT_INFO N RMS: 3.202 ppm Count: 60 Average Difference: 0.247 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 67 Average Difference: 0.001 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.803 ppm Count: 45 Average Difference: -0.194 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 64 Average Difference: 0.280 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 61 Average Difference: 0.233 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 60 Average Difference: -0.084 +/- 0.488 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.566 -0.112 RESID 2 (P): CA 62.989 62.989 62.353 0.636 RESID 2 (P): CB 32.198 32.198 32.516 -0.318 RESID 3 (L): N 122.257 122.257 120.980 1.277 RESID 3 (L): HA 4.306 4.306 4.512 -0.206 RESID 3 (L): C 177.896 177.896 177.019 0.877 RESID 3 (L): CA 55.428 55.428 55.254 0.174 RESID 3 (L): CB 41.933 41.933 42.541 -0.608 RESID 3 (L): H 8.577 8.577 8.226 0.351 RESID 4 (G): N 110.428 110.428 112.167 -1.739 RESID 4 (G): C 173.937 173.937 174.276 -0.339 RESID 4 (G): CA 45.110 45.110 45.216 -0.106 RESID 4 (G): H 8.556 8.556 8.249 0.307 RESID 5 (S): N 117.126 117.126 116.613 0.513 RESID 5 (S): HA 4.763 4.763 4.921 -0.158 RESID 5 (S): C 172.943 172.943 173.833 -0.890 RESID 5 (S): CA 56.352 56.352 55.696 0.656 RESID 5 (S): CB 63.008 63.008 64.842 -1.834 RESID 5 (S): H 8.045 8.045 7.843 0.202 RESID 6 (P): HA 4.454 4.454 4.360 0.094 RESID 6 (P): CA 63.333 63.333 63.581 -0.248 RESID 6 (P): CB 31.786 31.786 32.137 -0.351 RESID 7 (E): N 119.707 119.707 117.137 2.570 RESID 7 (E): HA 4.255 4.255 4.004 0.251 RESID 7 (E): C 176.152 176.152 176.326 -0.174 RESID 7 (E): CA 56.244 56.244 57.693 -1.449 RESID 7 (E): CB 29.729 29.729 28.286 1.443 RESID 7 (E): H 8.362 8.362 8.692 -0.330 RESID 8 (E): N 121.201 121.201 117.088 4.113 RESID 8 (E): HA 4.293 4.293 4.437 -0.144 RESID 8 (E): CA 56.216 56.216 57.426 -1.210 RESID 8 (E): CB 30.152 30.152 30.721 -0.569 RESID 8 (E): H 8.204 8.204 8.554 -0.350 RESID 9 (T): N 120.092 120.092 114.931 5.161 RESID 9 (T): HA 4.382 4.382 4.539 -0.157 RESID 9 (T): C 172.862 172.862 172.532 0.330 RESID 9 (T): CA 62.473 62.473 61.977 0.496 RESID 9 (T): CB 69.635 69.635 71.730 -2.095 RESID 9 (T): H 8.721 8.721 8.015 0.706 RESID 10 (V): N 128.029 128.029 123.090 4.939 RESID 10 (V): HA 4.788 4.788 4.885 -0.097 RESID 10 (V): C 175.761 175.761 174.515 1.246 RESID 10 (V): CA 61.658 61.658 60.019 1.639 RESID 10 (V): CB 32.897 32.897 34.728 -1.831 RESID 10 (V): H 8.686 8.686 8.895 -0.209 RESID 11 (V): N 119.001 119.001 118.779 0.222 RESID 11 (V): HA 5.253 5.253 5.423 -0.170 RESID 11 (V): C 173.464 173.464 174.711 -1.247 RESID 11 (V): CA 57.635 57.635 59.203 -1.568 RESID 11 (V): CB 35.021 35.021 35.278 -0.257 RESID 11 (V): H 9.205 9.205 8.983 0.222 RESID 12 (I): N 121.019 121.019 121.768 -0.749 RESID 12 (I): HA 5.075 5.075 5.059 0.016 RESID 12 (I): C 176.267 176.267 175.724 0.543 RESID 12 (I): CA 58.517 58.517 59.296 -0.779 RESID 12 (I): CB 40.875 40.875 40.037 0.838 RESID 12 (I): H 9.408 9.408 8.834 0.574 RESID 13 (A): N 125.370 125.370 129.175 -3.805 RESID 13 (A): HA 4.997 4.997 5.033 -0.036 RESID 13 (A): CA 51.284 51.284 51.498 -0.214 RESID 13 (A): CB 20.026 20.026 20.044 -0.018 RESID 13 (A): H 8.174 8.174 8.953 -0.779 RESID 14 (L): N 126.292 126.292 123.718 2.574 RESID 14 (L): HA 3.891 3.891 4.128 -0.237 RESID 14 (L): C 175.664 175.664 176.519 -0.855 RESID 14 (L): CA 55.631 55.631 56.359 -0.728 RESID 14 (L): CB 43.662 43.662 42.302 1.360 RESID 14 (L): H 9.409 9.409 8.614 0.795 RESID 15 (Y): N 110.511 110.511 115.398 -4.887 RESID 15 (Y): HA 4.729 4.729 4.709 0.020 RESID 15 (Y): C 173.709 173.709 174.326 -0.617 RESID 15 (Y): CA 53.305 53.305 55.561 -2.256 RESID 15 (Y): CB 42.243 42.243 41.903 0.341 RESID 15 (Y): H 6.906 6.906 7.750 -0.844 RESID 16 (D): N 117.114 117.114 119.720 -2.606 RESID 16 (D): HA 4.438 4.438 4.628 -0.190 RESID 16 (D): C 175.990 175.990 174.739 1.251 RESID 16 (D): CA 54.348 54.348 54.649 -0.301 RESID 16 (D): CB 39.512 39.512 40.437 -0.924 RESID 16 (D): H 8.282 8.282 8.544 -0.262 RESID 17 (Y): N 121.848 121.848 123.477 -1.629 RESID 17 (Y): HA 4.915 4.915 4.476 0.439 RESID 17 (Y): C 173.775 173.775 174.443 -0.668 RESID 17 (Y): CA 57.555 57.555 57.717 -0.162 RESID 17 (Y): CB 42.072 42.072 40.010 2.062 RESID 17 (Y): H 8.722 8.722 7.482 1.240 RESID 18 (Q): N 126.102 126.102 125.258 0.844 RESID 18 (Q): HA 4.512 4.512 4.250 0.262 RESID 18 (Q): C 173.896 173.896 173.945 -0.049 RESID 18 (Q): CA 54.011 54.011 54.296 -0.285 RESID 18 (Q): CB 29.729 29.729 32.038 -2.309 RESID 18 (Q): H 7.966 7.966 7.784 0.182 RESID 19 (T): N 114.963 114.963 116.694 -1.731 RESID 19 (T): HA 4.333 4.333 4.229 0.104 RESID 19 (T): CA 59.704 59.704 60.725 -1.022 RESID 19 (T): CB 68.914 68.914 69.526 -0.612 RESID 19 (T): H 7.959 7.959 8.007 -0.048 RESID 20 (N): N 121.557 121.557 121.474 0.083 RESID 20 (N): HA 4.909 4.909 4.751 0.158 RESID 20 (N): CA 52.183 52.183 53.530 -1.347 RESID 20 (N): CB 39.673 39.673 39.419 0.254 RESID 20 (N): H 8.707 8.707 8.703 0.004 RESID 21 (D): N 124.744 124.744 120.137 4.607 RESID 21 (D): HA 4.859 4.859 5.093 -0.234 RESID 21 (D): C 176.104 176.104 174.795 1.309 RESID 21 (D): CA 51.806 51.806 51.861 -0.055 RESID 21 (D): CB 42.907 42.907 43.334 -0.427 RESID 21 (D): H 8.337 8.337 7.725 0.612 RESID 22 (P): HA 4.498 4.498 4.326 0.172 RESID 22 (P): CA 64.412 64.412 64.323 0.089 RESID 22 (P): CB 32.198 32.198 32.362 -0.164 RESID 23 (Q): N 116.081 116.081 117.792 -1.711 RESID 23 (Q): HA 4.564 4.564 4.194 0.370 RESID 23 (Q): CA 55.894 55.894 57.953 -2.059 RESID 23 (Q): CB 29.403 29.403 28.707 0.696 RESID 23 (Q): H 8.906 8.906 8.594 0.312 RESID 24 (E): N 120.362 120.362 116.613 3.749 RESID 24 (E): HA 5.357 5.357 4.902 0.455 RESID 24 (E): C 174.507 174.507 175.436 -0.929 RESID 24 (E): CA 55.002 55.002 55.198 -0.196 RESID 24 (E): CB 33.242 33.242 31.574 1.668 RESID 24 (E): H 7.892 7.892 7.627 0.265 RESID 25 (L): N 121.981 121.981 120.587 1.394 RESID 25 (L): HA 4.397 4.397 4.642 -0.245 RESID 25 (L): CA 53.209 53.209 53.232 -0.023 RESID 25 (L): CB 45.446 45.446 44.733 0.713 RESID 25 (L): H 7.556 7.556 8.821 -1.265 RESID 26 (A): N 124.532 124.532 120.944 3.588 RESID 26 (A): HA 4.579 4.579 4.672 -0.093 RESID 26 (A): CA 51.605 51.605 50.732 0.873 RESID 26 (A): CB 19.224 19.224 21.017 -1.793 RESID 26 (A): H 7.822 7.822 8.273 -0.451 RESID 27 (L): N 116.990 116.990 120.748 -3.758 RESID 27 (L): HA 5.016 5.016 4.623 0.393 RESID 27 (L): CA 52.773 52.773 53.931 -1.158 RESID 27 (L): CB 45.090 45.090 43.959 1.131 RESID 27 (L): H 8.665 8.665 7.967 0.698 RESID 28 (R): N 123.396 123.396 120.371 3.025 RESID 28 (R): HA 4.977 4.977 4.626 0.351 RESID 28 (R): C 174.617 174.617 174.707 -0.090 RESID 28 (R): CA 53.546 53.546 53.835 -0.289 RESID 28 (R): CB 32.304 32.304 33.337 -1.033 RESID 28 (R): H 8.317 8.317 8.337 -0.020 RESID 29 (R): N 123.761 123.761 124.463 -0.702 RESID 29 (R): HA 3.355 3.355 3.937 -0.582 RESID 29 (R): C 176.348 176.348 176.878 -0.530 RESID 29 (R): CA 57.956 57.956 57.647 0.309 RESID 29 (R): CB 30.210 30.210 30.511 -0.301 RESID 29 (R): H 8.893 8.893 8.747 0.146 RESID 30 (N): N 117.450 117.450 120.188 -2.738 RESID 30 (N): HA 4.222 4.222 4.341 -0.119 RESID 30 (N): CA 55.647 55.647 54.283 1.364 RESID 30 (N): CB 37.437 37.437 38.243 -0.806 RESID 30 (N): H 9.223 9.223 8.732 0.491 RESID 31 (E): N 122.520 122.520 118.472 4.048 RESID 31 (E): HA 4.394 4.394 4.638 -0.244 RESID 31 (E): CA 56.585 56.585 55.115 1.470 RESID 31 (E): CB 29.606 29.606 33.741 -4.135 RESID 31 (E): H 8.396 8.396 8.042 0.354 RESID 32 (E): N 118.984 118.984 119.560 -0.576 RESID 32 (E): HA 5.023 5.023 5.291 -0.268 RESID 32 (E): C 175.566 175.566 175.087 0.479 RESID 32 (E): CA 54.853 54.853 54.998 -0.145 RESID 32 (E): CB 31.733 31.733 33.063 -1.330 RESID 32 (E): H 7.914 7.914 8.259 -0.345 RESID 33 (Y): N 118.809 118.809 118.766 0.043 RESID 33 (Y): HA 4.674 4.674 5.085 -0.411 RESID 33 (Y): C 174.198 174.198 175.337 -1.139 RESID 33 (Y): CA 56.432 56.432 57.021 -0.589 RESID 33 (Y): CB 41.998 41.998 42.389 -0.391 RESID 33 (Y): H 9.329 9.329 8.965 0.364 RESID 34 (C): N 119.825 119.825 124.101 -4.276 RESID 34 (C): HA 4.940 4.940 4.448 0.492 RESID 34 (C): C 174.931 174.931 174.259 0.672 RESID 34 (C): CA 57.934 57.934 60.055 -2.121 RESID 34 (C): CB 28.335 28.335 27.941 0.394 RESID 34 (C): H 9.087 9.087 8.973 0.114 RESID 35 (L): N 128.148 128.148 128.143 0.005 RESID 35 (L): HA 4.321 4.321 4.116 0.205 RESID 35 (L): CA 55.429 55.429 56.273 -0.844 RESID 35 (L): CB 42.920 42.920 41.822 1.098 RESID 35 (L): H 8.936 8.936 8.350 0.586 RESID 36 (L): N 126.934 126.934 126.679 0.255 RESID 36 (L): HA 4.532 4.532 4.520 0.012 RESID 36 (L): C 177.391 177.391 177.127 0.264 RESID 36 (L): CA 55.300 55.300 55.554 -0.254 RESID 36 (L): CB 42.714 42.714 43.352 -0.638 RESID 36 (L): H 8.853 8.853 8.931 -0.078 RESID 37 (D): N 115.232 115.232 120.603 -5.371 RESID 37 (D): HA 4.750 4.750 4.827 -0.077 RESID 37 (D): C 175.028 175.028 173.859 1.169 RESID 37 (D): CA 54.452 54.452 53.669 0.783 RESID 37 (D): CB 43.405 43.405 43.809 -0.404 RESID 37 (D): H 7.532 7.532 7.970 -0.438 RESID 38 (S): N 123.573 123.573 118.114 5.459 RESID 38 (S): HA 4.063 4.063 3.804 0.259 RESID 38 (S): C 173.969 173.969 173.336 0.633 RESID 38 (S): CA 56.644 56.644 56.808 -0.164 RESID 38 (S): CB 62.046 62.046 63.296 -1.250 RESID 38 (S): H 8.947 8.947 8.418 0.529 RESID 39 (S): N 118.573 118.573 120.035 -1.462 RESID 39 (S): HA 4.063 4.063 4.393 -0.330 RESID 39 (S): C 175.322 175.322 174.086 1.236 RESID 39 (S): CA 61.512 61.512 59.604 1.908 RESID 39 (S): CB 63.154 63.154 63.816 -0.662 RESID 39 (S): H 8.554 8.554 8.319 0.235 RESID 40 (E): N 124.126 124.126 118.536 5.590 RESID 40 (E): HA 4.706 4.706 4.487 0.219 RESID 40 (E): C 176.625 176.625 175.988 0.637 RESID 40 (E): CA 55.230 55.230 56.048 -0.818 RESID 40 (E): CB 29.889 29.889 32.349 -2.460 RESID 40 (E): H 8.791 8.791 7.413 1.378 RESID 41 (I): N 117.418 117.418 122.640 -5.222 RESID 41 (I): HA 4.008 4.008 3.456 0.552 RESID 41 (I): C 178.417 178.417 176.574 1.843 RESID 41 (I): CA 64.291 64.291 64.072 0.219 RESID 41 (I): CB 38.069 38.069 38.068 0.001 RESID 41 (I): H 8.193 8.193 8.721 -0.528 RESID 42 (H): N 116.423 116.423 118.408 -1.985 RESID 42 (H): HA 4.363 4.363 4.379 -0.016 RESID 42 (H): C 175.419 175.419 175.688 -0.269 RESID 42 (H): CA 57.635 57.635 58.766 -1.131 RESID 42 (H): CB 30.931 30.931 29.799 1.132 RESID 42 (H): H 8.647 8.647 8.419 0.228 RESID 43 (W): N 121.017 121.017 114.137 6.880 RESID 43 (W): HA 5.171 5.171 5.001 0.170 RESID 43 (W): C 174.198 174.198 173.800 0.398 RESID 43 (W): CA 55.711 55.711 56.105 -0.395 RESID 43 (W): CB 31.733 31.733 30.724 1.009 RESID 43 (W): H 7.448 7.448 7.488 -0.040 RESID 44 (W): N 124.515 124.515 124.910 -0.395 RESID 44 (W): HA 5.530 5.530 5.219 0.311 RESID 44 (W): C 174.637 174.637 176.011 -1.374 RESID 44 (W): CA 53.242 53.242 54.911 -1.669 RESID 44 (W): CB 32.245 32.245 31.625 0.620 RESID 44 (W): H 9.259 9.259 9.079 0.180 RESID 45 (R): N 122.961 122.961 126.112 -3.151 RESID 45 (R): HA 4.725 4.725 4.917 -0.192 RESID 45 (R): C 175.760 175.760 175.076 0.684 RESID 45 (R): CA 55.069 55.069 56.501 -1.432 RESID 45 (R): CB 32.295 32.295 30.946 1.349 RESID 45 (R): H 8.893 8.893 9.145 -0.252 RESID 46 (V): N 119.847 119.847 119.190 0.657 RESID 46 (V): HA 5.397 5.397 5.227 0.170 RESID 46 (V): C 172.878 172.878 173.580 -0.702 RESID 46 (V): CA 58.437 58.437 58.230 0.207 RESID 46 (V): CB 36.644 36.644 36.003 0.641 RESID 46 (V): H 8.842 8.842 8.879 -0.037 RESID 47 (Q): N 118.413 118.413 119.346 -0.933 RESID 47 (Q): HA 5.676 5.676 5.230 0.446 RESID 47 (Q): C 176.056 176.056 175.255 0.801 RESID 47 (Q): CA 53.359 53.359 53.994 -0.635 RESID 47 (Q): CB 34.650 34.650 32.789 1.861 RESID 47 (Q): H 8.946 8.946 8.550 0.396 RESID 48 (D): N 125.868 125.868 125.599 0.269 RESID 48 (D): HA 5.055 5.055 5.030 0.025 RESID 48 (D): C 178.107 178.107 176.745 1.362 RESID 48 (D): CA 52.421 52.421 53.637 -1.216 RESID 48 (D): CB 42.920 42.920 42.530 0.390 RESID 48 (D): H 9.215 9.215 8.953 0.262 RESID 49 (R): N 117.439 117.439 117.508 -0.069 RESID 49 (R): HA 4.188 4.188 4.356 -0.168 RESID 49 (R): C 176.658 176.658 175.527 1.131 RESID 49 (R): CA 57.315 57.315 57.045 0.269 RESID 49 (R): CB 29.160 29.160 29.575 -0.415 RESID 49 (R): H 8.927 8.927 8.722 0.205 RESID 50 (N): N 117.432 117.432 117.555 -0.123 RESID 50 (N): HA 4.884 4.884 4.799 0.085 RESID 50 (N): CA 52.473 52.473 53.476 -1.003 RESID 50 (N): CB 39.704 39.704 39.885 -0.181 RESID 50 (N): H 8.297 8.297 8.336 -0.039 RESID 51 (G): N 107.556 107.556 107.135 0.421 RESID 51 (G): CA 45.298 45.298 44.652 0.646 RESID 51 (G): H 8.134 8.134 8.009 0.125 RESID 52 (H): N 121.945 121.945 118.036 3.909 RESID 52 (H): HA 4.801 4.801 4.872 -0.071 RESID 52 (H): C 173.644 173.644 173.691 -0.047 RESID 52 (H): CA 55.069 55.069 54.724 0.345 RESID 52 (H): CB 28.766 28.766 31.674 -2.908 RESID 52 (H): H 8.628 8.628 8.111 0.517 RESID 53 (E): N 120.372 120.372 124.225 -3.853 RESID 53 (E): HA 5.797 5.797 5.302 0.495 RESID 53 (E): C 176.136 176.136 175.483 0.653 RESID 53 (E): CA 53.866 53.866 55.245 -1.379 RESID 53 (E): CB 34.059 34.059 32.461 1.599 RESID 53 (E): H 8.742 8.742 8.846 -0.104 RESID 54 (G): N 105.868 105.868 108.925 -3.057 RESID 54 (G): CA 45.240 45.240 45.183 0.057 RESID 54 (G): H 8.456 8.456 8.866 -0.410 RESID 55 (Y): N 119.076 119.076 118.291 0.785 RESID 55 (Y): HA 5.340 5.340 5.291 0.049 RESID 55 (Y): C 176.152 176.152 175.824 0.328 RESID 55 (Y): CA 58.838 58.838 58.140 0.698 RESID 55 (Y): CB 40.715 40.715 40.725 -0.010 RESID 55 (Y): H 8.862 8.862 8.357 0.505 RESID 56 (V): N 112.136 112.136 114.826 -2.690 RESID 56 (V): HA 4.831 4.831 4.555 0.276 RESID 56 (V): C 172.084 172.084 173.672 -1.588 RESID 56 (V): CA 57.466 57.466 58.326 -0.860 RESID 56 (V): CB 33.363 33.363 34.895 -1.532 RESID 56 (V): H 9.177 9.177 8.906 0.271 RESID 57 (P): HA 3.815 3.815 4.555 -0.740 RESID 57 (P): CA 61.271 61.271 62.459 -1.188 RESID 57 (P): CB 30.548 30.548 31.925 -1.377 RESID 58 (S): N 122.141 122.141 119.778 2.363 RESID 58 (S): HA 2.809 2.809 3.696 -0.887 RESID 58 (S): C 176.101 176.101 176.057 0.044 RESID 58 (S): CA 60.150 60.150 59.950 0.200 RESID 58 (S): CB 60.053 60.053 61.619 -1.566 RESID 58 (S): H 7.825 7.825 8.090 -0.265 RESID 59 (S): N 114.671 114.671 116.780 -2.109 RESID 59 (S): HA 4.116 4.116 4.045 0.071 RESID 59 (S): CA 59.400 59.400 60.558 -1.158 RESID 59 (S): CB 62.527 62.527 62.981 -0.454 RESID 59 (S): H 7.771 7.771 8.476 -0.705 RESID 60 (Y): N 122.029 122.029 116.492 5.537 RESID 60 (Y): HA 4.512 4.512 4.715 -0.203 RESID 60 (Y): C 174.036 174.036 174.292 -0.256 RESID 60 (Y): CA 57.796 57.796 56.679 1.117 RESID 60 (Y): CB 37.427 37.427 38.822 -1.395 RESID 60 (Y): H 7.609 7.609 7.385 0.224 RESID 61 (L): N 119.136 119.136 120.001 -0.865 RESID 61 (L): HA 5.403 5.403 5.450 -0.047 RESID 61 (L): C 175.794 175.794 175.463 0.331 RESID 61 (L): CA 53.465 53.465 53.612 -0.147 RESID 61 (L): CB 46.585 46.585 46.410 0.175 RESID 61 (L): H 7.307 7.307 7.857 -0.550 RESID 62 (V): N 116.156 116.156 122.430 -6.274 RESID 62 (V): HA 4.630 4.630 4.446 0.184 RESID 62 (V): C 174.165 174.165 174.985 -0.820 RESID 62 (V): CA 59.640 59.640 58.936 0.704 RESID 62 (V): CB 35.663 35.663 36.012 -0.349 RESID 62 (V): H 8.635 8.635 8.866 -0.231 RESID 63 (E): N 124.844 124.844 128.574 -3.730 RESID 63 (E): HA 4.418 4.418 4.347 0.071 RESID 63 (E): C 176.234 176.234 176.114 0.120 RESID 63 (E): CA 57.475 57.475 57.367 0.108 RESID 63 (E): CB 30.049 30.049 29.818 0.231 RESID 63 (E): H 8.884 8.884 8.844 0.040 RESID 64 (K): N 125.773 125.773 128.854 -3.081 RESID 64 (K): HA 4.179 4.179 4.344 -0.165 RESID 64 (K): C 176.038 176.038 175.235 0.803 RESID 64 (K): CA 56.803 56.803 55.989 0.814 RESID 64 (K): CB 33.578 33.578 31.827 1.751 RESID 64 (K): H 8.496 8.496 8.581 -0.085 RESID 65 (S): N 121.732 121.732 121.477 0.255 RESID 65 (S): HA 4.789 4.789 5.084 -0.295 RESID 65 (S): C 172.796 172.796 172.778 0.018 RESID 65 (S): CA 56.112 56.112 55.608 0.504 RESID 65 (S): CB 63.169 63.169 64.715 -1.546 RESID 65 (S): H 8.620 8.620 7.912 0.708 N HA C CA CB H RESID 3 (L): 1.277 -0.206 0.877 0.174 -0.608 0.351 RESID 4 (G): -1.739 ----- -0.339 -0.106 ----- 0.307 RESID 5 (S): 0.513 -0.158 -0.890 0.656 -1.834 0.202 RESID 6 (P): ----- 0.094 ----- -0.248 -0.351 ----- RESID 7 (E): 2.570 0.251 -0.174 -1.449 1.443 -0.330 RESID 8 (E): 4.113 -0.144 ----- -1.210 -0.569 -0.350 RESID 9 (T): 5.161 -0.157 0.330 0.496 -2.095 0.706 RESID 10 (V): 4.939 -0.097 1.246 1.639 -1.831 -0.209 RESID 11 (V): 0.222 -0.170 -1.247 -1.568 -0.257 0.222 RESID 12 (I): -0.749 0.016 0.543 -0.779 0.838 0.574 RESID 13 (A): -3.805 -0.036 ----- -0.214 -0.018 -0.779 RESID 14 (L): 2.574 -0.237 -0.855 -0.728 1.360 0.795 RESID 15 (Y): -4.887 0.020 -0.617 -2.256 0.341 -0.844 RESID 16 (D): -2.606 -0.190 1.251 -0.301 -0.924 -0.262 RESID 17 (Y): -1.629 0.439 -0.668 -0.162 2.062 1.240 RESID 18 (Q): 0.844 0.262 -0.049 -0.285 -2.309 0.182 RESID 19 (T): -1.731 0.104 ----- -1.022 -0.612 -0.048 RESID 20 (N): 0.083 0.158 ----- -1.347 0.254 0.004 RESID 21 (D): 4.607 -0.234 1.309 -0.055 -0.427 0.612 RESID 22 (P): ----- 0.172 ----- 0.089 -0.164 ----- RESID 23 (Q): -1.711 0.370 ----- -2.059 0.696 0.312 RESID 24 (E): 3.749 0.455 -0.929 -0.196 1.668 0.265 RESID 25 (L): 1.394 -0.245 ----- -0.023 0.713 -1.265 RESID 26 (A): 3.588 -0.093 ----- 0.873 -1.793 -0.451 RESID 27 (L): -3.758 0.393 ----- -1.158 1.131 0.698 RESID 28 (R): 3.025 0.351 -0.090 -0.289 -1.033 -0.020 RESID 29 (R): -0.702 -0.582 -0.530 0.309 -0.301 0.146 RESID 30 (N): -2.738 -0.119 ----- 1.364 -0.806 0.491 RESID 31 (E): 4.048 -0.244 ----- 1.470 -4.135 0.354 RESID 32 (E): -0.576 -0.268 0.479 -0.145 -1.330 -0.345 RESID 33 (Y): 0.043 -0.411 -1.139 -0.589 -0.391 0.364 RESID 34 (C): -4.276 0.492 0.672 -2.121 0.394 0.114 RESID 35 (L): 0.005 0.205 ----- -0.844 1.098 0.586 RESID 36 (L): 0.255 0.012 0.264 -0.254 -0.638 -0.078 RESID 37 (D): -5.371 -0.077 1.169 0.783 -0.404 -0.438 RESID 38 (S): 5.459 0.259 0.633 -0.164 -1.250 0.529 RESID 39 (S): -1.462 -0.330 1.236 1.908 -0.662 0.235 RESID 40 (E): 5.590 0.219 0.637 -0.818 -2.460 1.378 RESID 41 (I): -5.222 0.552 1.843 0.219 0.001 -0.528 RESID 42 (H): -1.985 -0.016 -0.269 -1.131 1.132 0.228 RESID 43 (W): 6.880 0.170 0.398 -0.395 1.009 -0.040 RESID 44 (W): -0.395 0.311 -1.374 -1.669 0.620 0.180 RESID 45 (R): -3.151 -0.192 0.684 -1.432 1.349 -0.252 RESID 46 (V): 0.657 0.170 -0.702 0.207 0.641 -0.037 RESID 47 (Q): -0.933 0.446 0.801 -0.635 1.861 0.396 RESID 48 (D): 0.269 0.025 1.362 -1.216 0.390 0.262 RESID 49 (R): -0.069 -0.168 1.131 0.269 -0.415 0.205 RESID 50 (N): -0.123 0.085 ----- -1.003 -0.181 -0.039 RESID 51 (G): 0.421 ----- ----- 0.646 ----- 0.125 RESID 52 (H): 3.909 -0.071 -0.047 0.345 -2.908 0.517 RESID 53 (E): -3.853 0.495 0.653 -1.379 1.599 -0.104 RESID 54 (G): -3.057 ----- ----- 0.057 ----- -0.410 RESID 55 (Y): 0.785 0.049 0.328 0.698 -0.010 0.505 RESID 56 (V): -2.690 0.276 -1.588 -0.860 -1.532 0.271 RESID 57 (P): ----- -0.740 ----- -1.188 -1.377 ----- RESID 58 (S): 2.363 -0.887 0.044 0.200 -1.566 -0.265 RESID 59 (S): -2.109 0.071 ----- -1.158 -0.454 -0.705 RESID 60 (Y): 5.537 -0.203 -0.256 1.117 -1.395 0.224 RESID 61 (L): -0.865 -0.047 0.331 -0.147 0.175 -0.550 RESID 62 (V): -6.274 0.184 -0.820 0.704 -0.349 -0.231 RESID 63 (E): -3.730 0.071 0.120 0.108 0.231 0.040 RESID 64 (K): -3.081 -0.165 0.803 0.814 1.751 -0.085 RESID 65 (S): 0.255 -0.295 0.018 0.504 -1.546 0.708 DATA CS_STAT_INFO N RMS: 3.140 ppm Count: 60 Average Difference: 0.002 +/- 3.166 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 67 Average Difference: 0.004 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 45 Average Difference: -0.146 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 64 Average Difference: 0.255 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 61 Average Difference: 0.270 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 60 Average Difference: -0.094 +/- 0.482 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.520 -0.066 RESID 2 (P): CA 62.989 62.989 62.926 0.063 RESID 2 (P): CB 32.198 32.198 32.199 -0.001 RESID 3 (L): N 122.257 122.257 121.075 1.182 RESID 3 (L): HA 4.306 4.306 4.145 0.161 RESID 3 (L): C 177.896 177.896 176.841 1.055 RESID 3 (L): CA 55.428 55.428 55.268 0.160 RESID 3 (L): CB 41.933 41.933 41.015 0.918 RESID 3 (L): H 8.577 8.577 8.657 -0.080 RESID 4 (G): N 110.428 110.428 108.950 1.478 RESID 4 (G): C 173.937 173.937 173.770 0.167 RESID 4 (G): CA 45.110 45.110 44.877 0.233 RESID 4 (G): H 8.556 8.556 8.430 0.126 RESID 5 (S): N 117.126 117.126 115.829 1.297 RESID 5 (S): HA 4.763 4.763 4.824 -0.061 RESID 5 (S): C 172.943 172.943 173.071 -0.128 RESID 5 (S): CA 56.352 56.352 56.635 -0.283 RESID 5 (S): CB 63.008 63.008 64.398 -1.390 RESID 5 (S): H 8.045 8.045 8.125 -0.080 RESID 6 (P): HA 4.454 4.454 4.469 -0.015 RESID 6 (P): CA 63.333 63.333 62.972 0.361 RESID 6 (P): CB 31.786 31.786 30.950 0.836 RESID 7 (E): N 119.707 119.707 123.441 -3.734 RESID 7 (E): HA 4.255 4.255 5.035 -0.780 RESID 7 (E): C 176.152 176.152 176.368 -0.216 RESID 7 (E): CA 56.244 56.244 54.457 1.787 RESID 7 (E): CB 29.729 29.729 29.637 0.092 RESID 7 (E): H 8.362 8.362 8.111 0.251 RESID 8 (E): N 121.201 121.201 121.347 -0.146 RESID 8 (E): HA 4.293 4.293 4.550 -0.257 RESID 8 (E): CA 56.216 56.216 55.920 0.296 RESID 8 (E): CB 30.152 30.152 30.193 -0.041 RESID 8 (E): H 8.204 8.204 8.798 -0.594 RESID 9 (T): N 120.092 120.092 114.001 6.091 RESID 9 (T): HA 4.382 4.382 4.540 -0.158 RESID 9 (T): C 172.862 172.862 172.457 0.405 RESID 9 (T): CA 62.473 62.473 61.884 0.589 RESID 9 (T): CB 69.635 69.635 71.755 -2.120 RESID 9 (T): H 8.721 8.721 7.687 1.034 RESID 10 (V): N 128.029 128.029 121.974 6.055 RESID 10 (V): HA 4.788 4.788 4.919 -0.131 RESID 10 (V): C 175.761 175.761 174.728 1.033 RESID 10 (V): CA 61.658 61.658 60.197 1.461 RESID 10 (V): CB 32.897 32.897 34.913 -2.015 RESID 10 (V): H 8.686 8.686 8.816 -0.130 RESID 11 (V): N 119.001 119.001 116.868 2.133 RESID 11 (V): HA 5.253 5.253 5.174 0.079 RESID 11 (V): C 173.464 173.464 175.022 -1.558 RESID 11 (V): CA 57.635 57.635 59.433 -1.798 RESID 11 (V): CB 35.021 35.021 35.252 -0.231 RESID 11 (V): H 9.205 9.205 8.851 0.354 RESID 12 (I): N 121.019 121.019 122.604 -1.585 RESID 12 (I): HA 5.075 5.075 5.084 -0.009 RESID 12 (I): C 176.267 176.267 175.999 0.268 RESID 12 (I): CA 58.517 58.517 59.311 -0.794 RESID 12 (I): CB 40.875 40.875 39.826 1.049 RESID 12 (I): H 9.408 9.408 8.977 0.431 RESID 13 (A): N 125.370 125.370 129.329 -3.959 RESID 13 (A): HA 4.997 4.997 4.978 0.019 RESID 13 (A): CA 51.284 51.284 51.537 -0.253 RESID 13 (A): CB 20.026 20.026 20.063 -0.037 RESID 13 (A): H 8.174 8.174 9.014 -0.840 RESID 14 (L): N 126.292 126.292 123.795 2.497 RESID 14 (L): HA 3.891 3.891 4.203 -0.312 RESID 14 (L): C 175.664 175.664 176.136 -0.472 RESID 14 (L): CA 55.631 55.631 55.417 0.214 RESID 14 (L): CB 43.662 43.662 42.534 1.128 RESID 14 (L): H 9.409 9.409 8.274 1.135 RESID 15 (Y): N 110.511 110.511 114.187 -3.676 RESID 15 (Y): HA 4.729 4.729 4.744 -0.015 RESID 15 (Y): C 173.709 173.709 174.021 -0.312 RESID 15 (Y): CA 53.305 53.305 55.933 -2.628 RESID 15 (Y): CB 42.243 42.243 42.410 -0.167 RESID 15 (Y): H 6.906 6.906 7.638 -0.732 RESID 16 (D): N 117.114 117.114 120.405 -3.291 RESID 16 (D): HA 4.438 4.438 4.573 -0.135 RESID 16 (D): C 175.990 175.990 174.932 1.058 RESID 16 (D): CA 54.348 54.348 54.584 -0.236 RESID 16 (D): CB 39.512 39.512 39.542 -0.030 RESID 16 (D): H 8.282 8.282 8.625 -0.343 RESID 17 (Y): N 121.848 121.848 123.862 -2.014 RESID 17 (Y): HA 4.915 4.915 4.366 0.549 RESID 17 (Y): C 173.775 173.775 174.436 -0.661 RESID 17 (Y): CA 57.555 57.555 58.538 -0.983 RESID 17 (Y): CB 42.072 42.072 40.051 2.021 RESID 17 (Y): H 8.722 8.722 7.811 0.911 RESID 18 (Q): N 126.102 126.102 126.084 0.018 RESID 18 (Q): HA 4.512 4.512 4.196 0.316 RESID 18 (Q): C 173.896 173.896 174.020 -0.124 RESID 18 (Q): CA 54.011 54.011 54.237 -0.226 RESID 18 (Q): CB 29.729 29.729 31.889 -2.160 RESID 18 (Q): H 7.966 7.966 7.710 0.256 RESID 19 (T): N 114.963 114.963 117.239 -2.276 RESID 19 (T): HA 4.333 4.333 4.194 0.139 RESID 19 (T): CA 59.704 59.704 61.079 -1.375 RESID 19 (T): CB 68.914 68.914 69.707 -0.793 RESID 19 (T): H 7.959 7.959 7.925 0.034 RESID 20 (N): N 121.557 121.557 121.994 -0.437 RESID 20 (N): HA 4.909 4.909 4.725 0.184 RESID 20 (N): CA 52.183 52.183 53.528 -1.345 RESID 20 (N): CB 39.673 39.673 39.356 0.317 RESID 20 (N): H 8.707 8.707 8.699 0.008 RESID 21 (D): N 124.744 124.744 120.387 4.357 RESID 21 (D): HA 4.859 4.859 5.092 -0.233 RESID 21 (D): C 176.104 176.104 174.828 1.276 RESID 21 (D): CA 51.806 51.806 51.859 -0.053 RESID 21 (D): CB 42.907 42.907 43.364 -0.456 RESID 21 (D): H 8.337 8.337 7.723 0.614 RESID 22 (P): HA 4.498 4.498 4.328 0.170 RESID 22 (P): CA 64.412 64.412 64.312 0.100 RESID 22 (P): CB 32.198 32.198 32.337 -0.140 RESID 23 (Q): N 116.081 116.081 117.404 -1.323 RESID 23 (Q): HA 4.564 4.564 4.206 0.358 RESID 23 (Q): CA 55.894 55.894 57.690 -1.796 RESID 23 (Q): CB 29.403 29.403 28.642 0.761 RESID 23 (Q): H 8.906 8.906 8.580 0.326 RESID 24 (E): N 120.362 120.362 116.567 3.795 RESID 24 (E): HA 5.357 5.357 4.922 0.435 RESID 24 (E): C 174.507 174.507 175.712 -1.205 RESID 24 (E): CA 55.002 55.002 54.564 0.438 RESID 24 (E): CB 33.242 33.242 31.108 2.134 RESID 24 (E): H 7.892 7.892 7.655 0.237 RESID 25 (L): N 121.981 121.981 120.640 1.341 RESID 25 (L): HA 4.397 4.397 4.620 -0.223 RESID 25 (L): CA 53.209 53.209 53.075 0.133 RESID 25 (L): CB 45.446 45.446 44.623 0.823 RESID 25 (L): H 7.556 7.556 8.859 -1.303 RESID 26 (A): N 124.532 124.532 121.179 3.353 RESID 26 (A): HA 4.579 4.579 4.639 -0.060 RESID 26 (A): CA 51.605 51.605 50.965 0.640 RESID 26 (A): CB 19.224 19.224 20.990 -1.766 RESID 26 (A): H 7.822 7.822 8.189 -0.367 RESID 27 (L): N 116.990 116.990 119.887 -2.897 RESID 27 (L): HA 5.016 5.016 4.665 0.351 RESID 27 (L): CA 52.773 52.773 53.679 -0.907 RESID 27 (L): CB 45.090 45.090 44.608 0.482 RESID 27 (L): H 8.665 8.665 8.023 0.642 RESID 28 (R): N 123.396 123.396 120.858 2.538 RESID 28 (R): HA 4.977 4.977 4.697 0.280 RESID 28 (R): C 174.617 174.617 174.506 0.111 RESID 28 (R): CA 53.546 53.546 53.893 -0.347 RESID 28 (R): CB 32.304 32.304 32.997 -0.693 RESID 28 (R): H 8.317 8.317 8.455 -0.138 RESID 29 (R): N 123.761 123.761 124.063 -0.302 RESID 29 (R): HA 3.355 3.355 3.948 -0.593 RESID 29 (R): C 176.348 176.348 176.268 0.080 RESID 29 (R): CA 57.956 57.956 57.473 0.483 RESID 29 (R): CB 30.210 30.210 30.476 -0.266 RESID 29 (R): H 8.893 8.893 8.705 0.188 RESID 30 (N): N 117.450 117.450 117.753 -0.303 RESID 30 (N): HA 4.222 4.222 4.338 -0.116 RESID 30 (N): CA 55.647 55.647 54.255 1.392 RESID 30 (N): CB 37.437 37.437 37.343 0.094 RESID 30 (N): H 9.223 9.223 8.718 0.505 RESID 31 (E): N 122.520 122.520 118.477 4.043 RESID 31 (E): HA 4.394 4.394 4.632 -0.238 RESID 31 (E): CA 56.585 56.585 55.303 1.282 RESID 31 (E): CB 29.606 29.606 33.654 -4.048 RESID 31 (E): H 8.396 8.396 8.105 0.291 RESID 32 (E): N 118.984 118.984 120.016 -1.032 RESID 32 (E): HA 5.023 5.023 5.322 -0.299 RESID 32 (E): C 175.566 175.566 175.186 0.380 RESID 32 (E): CA 54.853 54.853 55.041 -0.188 RESID 32 (E): CB 31.733 31.733 32.813 -1.080 RESID 32 (E): H 7.914 7.914 8.353 -0.439 RESID 33 (Y): N 118.809 118.809 118.997 -0.188 RESID 33 (Y): HA 4.674 4.674 5.060 -0.386 RESID 33 (Y): C 174.198 174.198 175.569 -1.371 RESID 33 (Y): CA 56.432 56.432 56.908 -0.476 RESID 33 (Y): CB 41.998 41.998 42.476 -0.478 RESID 33 (Y): H 9.329 9.329 8.927 0.402 RESID 34 (C): N 119.825 119.825 123.836 -4.011 RESID 34 (C): HA 4.940 4.940 4.445 0.495 RESID 34 (C): C 174.931 174.931 174.570 0.361 RESID 34 (C): CA 57.934 57.934 60.043 -2.109 RESID 34 (C): CB 28.335 28.335 27.358 0.977 RESID 34 (C): H 9.087 9.087 9.019 0.068 RESID 35 (L): N 128.148 128.148 127.234 0.914 RESID 35 (L): HA 4.321 4.321 4.120 0.201 RESID 35 (L): CA 55.429 55.429 56.081 -0.652 RESID 35 (L): CB 42.920 42.920 41.821 1.099 RESID 35 (L): H 8.936 8.936 8.603 0.333 RESID 36 (L): N 126.934 126.934 126.476 0.458 RESID 36 (L): HA 4.532 4.532 5.132 -0.600 RESID 36 (L): C 177.391 177.391 177.310 0.081 RESID 36 (L): CA 55.300 55.300 55.377 -0.077 RESID 36 (L): CB 42.714 42.714 43.884 -1.170 RESID 36 (L): H 8.853 8.853 8.943 -0.090 RESID 37 (D): N 115.232 115.232 119.041 -3.809 RESID 37 (D): HA 4.750 4.750 4.785 -0.035 RESID 37 (D): C 175.028 175.028 174.069 0.959 RESID 37 (D): CA 54.452 54.452 53.715 0.737 RESID 37 (D): CB 43.405 43.405 44.124 -0.720 RESID 37 (D): H 7.532 7.532 8.065 -0.533 RESID 38 (S): N 123.573 123.573 117.495 6.078 RESID 38 (S): HA 4.063 4.063 3.962 0.101 RESID 38 (S): C 173.969 173.969 173.503 0.466 RESID 38 (S): CA 56.644 56.644 56.842 -0.197 RESID 38 (S): CB 62.046 62.046 63.574 -1.528 RESID 38 (S): H 8.947 8.947 8.441 0.506 RESID 39 (S): N 118.573 118.573 120.350 -1.777 RESID 39 (S): HA 4.063 4.063 4.418 -0.355 RESID 39 (S): C 175.322 175.322 173.878 1.444 RESID 39 (S): CA 61.512 61.512 60.157 1.355 RESID 39 (S): CB 63.154 63.154 63.989 -0.835 RESID 39 (S): H 8.554 8.554 8.346 0.208 RESID 40 (E): N 124.126 124.126 118.828 5.298 RESID 40 (E): HA 4.706 4.706 4.361 0.345 RESID 40 (E): C 176.625 176.625 175.676 0.949 RESID 40 (E): CA 55.230 55.230 55.971 -0.741 RESID 40 (E): CB 29.889 29.889 32.073 -2.184 RESID 40 (E): H 8.791 8.791 7.347 1.444 RESID 41 (I): N 117.418 117.418 122.393 -4.975 RESID 41 (I): HA 4.008 4.008 3.365 0.643 RESID 41 (I): C 178.417 178.417 176.307 2.110 RESID 41 (I): CA 64.291 64.291 63.851 0.440 RESID 41 (I): CB 38.069 38.069 37.952 0.117 RESID 41 (I): H 8.193 8.193 8.419 -0.226 RESID 42 (H): N 116.423 116.423 117.899 -1.476 RESID 42 (H): HA 4.363 4.363 4.398 -0.035 RESID 42 (H): C 175.419 175.419 175.939 -0.520 RESID 42 (H): CA 57.635 57.635 58.054 -0.420 RESID 42 (H): CB 30.931 30.931 29.677 1.254 RESID 42 (H): H 8.647 8.647 7.735 0.912 RESID 43 (W): N 121.017 121.017 114.445 6.572 RESID 43 (W): HA 5.171 5.171 5.003 0.168 RESID 43 (W): C 174.198 174.198 173.644 0.554 RESID 43 (W): CA 55.711 55.711 56.184 -0.473 RESID 43 (W): CB 31.733 31.733 30.716 1.017 RESID 43 (W): H 7.448 7.448 7.466 -0.018 RESID 44 (W): N 124.515 124.515 124.817 -0.302 RESID 44 (W): HA 5.530 5.530 5.168 0.362 RESID 44 (W): C 174.637 174.637 176.077 -1.440 RESID 44 (W): CA 53.242 53.242 54.881 -1.639 RESID 44 (W): CB 32.245 32.245 31.417 0.828 RESID 44 (W): H 9.259 9.259 9.035 0.224 RESID 45 (R): N 122.961 122.961 125.828 -2.867 RESID 45 (R): HA 4.725 4.725 4.955 -0.230 RESID 45 (R): C 175.760 175.760 175.371 0.389 RESID 45 (R): CA 55.069 55.069 55.744 -0.675 RESID 45 (R): CB 32.295 32.295 30.281 2.014 RESID 45 (R): H 8.893 8.893 9.149 -0.256 RESID 46 (V): N 119.847 119.847 118.102 1.745 RESID 46 (V): HA 5.397 5.397 5.108 0.289 RESID 46 (V): C 172.878 172.878 173.674 -0.796 RESID 46 (V): CA 58.437 58.437 59.303 -0.866 RESID 46 (V): CB 36.644 36.644 36.396 0.248 RESID 46 (V): H 8.842 8.842 8.900 -0.058 RESID 47 (Q): N 118.413 118.413 119.970 -1.557 RESID 47 (Q): HA 5.676 5.676 5.264 0.412 RESID 47 (Q): C 176.056 176.056 175.292 0.764 RESID 47 (Q): CA 53.359 53.359 53.875 -0.516 RESID 47 (Q): CB 34.650 34.650 32.982 1.668 RESID 47 (Q): H 8.946 8.946 8.621 0.325 RESID 48 (D): N 125.868 125.868 125.957 -0.089 RESID 48 (D): HA 5.055 5.055 4.909 0.146 RESID 48 (D): C 178.107 178.107 176.733 1.374 RESID 48 (D): CA 52.421 52.421 54.190 -1.769 RESID 48 (D): CB 42.920 42.920 42.291 0.629 RESID 48 (D): H 9.215 9.215 8.922 0.293 RESID 49 (R): N 117.439 117.439 117.286 0.153 RESID 49 (R): HA 4.188 4.188 4.306 -0.118 RESID 49 (R): C 176.658 176.658 175.817 0.841 RESID 49 (R): CA 57.315 57.315 56.950 0.365 RESID 49 (R): CB 29.160 29.160 29.545 -0.385 RESID 49 (R): H 8.927 8.927 8.620 0.307 RESID 50 (N): N 117.432 117.432 117.431 0.001 RESID 50 (N): HA 4.884 4.884 4.802 0.082 RESID 50 (N): CA 52.473 52.473 53.449 -0.976 RESID 50 (N): CB 39.704 39.704 39.700 0.004 RESID 50 (N): H 8.297 8.297 8.359 -0.062 RESID 51 (G): N 107.556 107.556 107.189 0.367 RESID 51 (G): CA 45.298 45.298 44.645 0.653 RESID 51 (G): H 8.134 8.134 8.003 0.131 RESID 52 (H): N 121.945 121.945 118.251 3.694 RESID 52 (H): HA 4.801 4.801 4.861 -0.060 RESID 52 (H): C 173.644 173.644 173.754 -0.110 RESID 52 (H): CA 55.069 55.069 54.677 0.392 RESID 52 (H): CB 28.766 28.766 31.454 -2.688 RESID 52 (H): H 8.628 8.628 8.154 0.474 RESID 53 (E): N 120.372 120.372 124.778 -4.406 RESID 53 (E): HA 5.797 5.797 5.295 0.502 RESID 53 (E): C 176.136 176.136 175.620 0.516 RESID 53 (E): CA 53.866 53.866 55.067 -1.201 RESID 53 (E): CB 34.059 34.059 32.484 1.575 RESID 53 (E): H 8.742 8.742 8.876 -0.134 RESID 54 (G): N 105.868 105.868 109.926 -4.058 RESID 54 (G): CA 45.240 45.240 45.215 0.025 RESID 54 (G): H 8.456 8.456 9.013 -0.557 RESID 55 (Y): N 119.076 119.076 118.475 0.601 RESID 55 (Y): HA 5.340 5.340 5.287 0.053 RESID 55 (Y): C 176.152 176.152 175.960 0.192 RESID 55 (Y): CA 58.838 58.838 57.802 1.036 RESID 55 (Y): CB 40.715 40.715 41.019 -0.304 RESID 55 (Y): H 8.862 8.862 8.390 0.472 RESID 56 (V): N 112.136 112.136 113.965 -1.829 RESID 56 (V): HA 4.831 4.831 4.643 0.188 RESID 56 (V): C 172.084 172.084 173.568 -1.484 RESID 56 (V): CA 57.466 57.466 57.925 -0.459 RESID 56 (V): CB 33.363 33.363 35.035 -1.672 RESID 56 (V): H 9.177 9.177 8.976 0.201 RESID 57 (P): HA 3.815 3.815 4.605 -0.790 RESID 57 (P): CA 61.271 61.271 62.383 -1.112 RESID 57 (P): CB 30.548 30.548 31.986 -1.438 RESID 58 (S): N 122.141 122.141 119.894 2.247 RESID 58 (S): HA 2.809 2.809 3.707 -0.898 RESID 58 (S): C 176.101 176.101 175.942 0.159 RESID 58 (S): CA 60.150 60.150 60.199 -0.049 RESID 58 (S): CB 60.053 60.053 61.556 -1.503 RESID 58 (S): H 7.825 7.825 8.068 -0.243 RESID 59 (S): N 114.671 114.671 116.891 -2.220 RESID 59 (S): HA 4.116 4.116 4.107 0.009 RESID 59 (S): CA 59.400 59.400 60.718 -1.317 RESID 59 (S): CB 62.527 62.527 62.792 -0.265 RESID 59 (S): H 7.771 7.771 8.507 -0.736 RESID 60 (Y): N 122.029 122.029 117.702 4.327 RESID 60 (Y): HA 4.512 4.512 4.770 -0.258 RESID 60 (Y): C 174.036 174.036 174.034 0.002 RESID 60 (Y): CA 57.796 57.796 56.867 0.929 RESID 60 (Y): CB 37.427 37.427 38.900 -1.473 RESID 60 (Y): H 7.609 7.609 7.504 0.105 RESID 61 (L): N 119.136 119.136 120.665 -1.529 RESID 61 (L): HA 5.403 5.403 5.434 -0.031 RESID 61 (L): C 175.794 175.794 175.192 0.602 RESID 61 (L): CA 53.465 53.465 53.739 -0.274 RESID 61 (L): CB 46.585 46.585 46.669 -0.084 RESID 61 (L): H 7.307 7.307 7.963 -0.656 RESID 62 (V): N 116.156 116.156 122.001 -5.845 RESID 62 (V): HA 4.630 4.630 4.422 0.208 RESID 62 (V): C 174.165 174.165 175.497 -1.332 RESID 62 (V): CA 59.640 59.640 60.398 -0.758 RESID 62 (V): CB 35.663 35.663 34.376 1.287 RESID 62 (V): H 8.635 8.635 8.747 -0.112 RESID 63 (E): N 124.844 124.844 128.074 -3.230 RESID 63 (E): HA 4.418 4.418 4.378 0.040 RESID 63 (E): C 176.234 176.234 176.228 0.006 RESID 63 (E): CA 57.475 57.475 57.322 0.153 RESID 63 (E): CB 30.049 30.049 29.837 0.212 RESID 63 (E): H 8.884 8.884 8.978 -0.094 RESID 64 (K): N 125.773 125.773 129.116 -3.343 RESID 64 (K): HA 4.179 4.179 4.202 -0.023 RESID 64 (K): C 176.038 176.038 176.328 -0.290 RESID 64 (K): CA 56.803 56.803 56.478 0.325 RESID 64 (K): CB 33.578 33.578 31.955 1.623 RESID 64 (K): H 8.496 8.496 8.726 -0.230 RESID 65 (S): N 121.732 121.732 123.331 -1.599 RESID 65 (S): HA 4.789 4.789 4.679 0.110 RESID 65 (S): C 172.796 172.796 174.135 -1.339 RESID 65 (S): CA 56.112 56.112 56.585 -0.473 RESID 65 (S): CB 63.169 63.169 62.782 0.387 RESID 65 (S): H 8.620 8.620 8.127 0.493 N HA C CA CB H RESID 3 (L): 1.182 0.161 1.055 0.160 0.918 -0.080 RESID 4 (G): 1.478 ----- 0.167 0.233 ----- 0.126 RESID 5 (S): 1.297 -0.061 -0.128 -0.283 -1.390 -0.080 RESID 6 (P): ----- -0.015 ----- 0.361 0.836 ----- RESID 7 (E): -3.734 -0.780 -0.216 1.787 0.092 0.251 RESID 8 (E): -0.146 -0.257 ----- 0.296 -0.041 -0.594 RESID 9 (T): 6.091 -0.158 0.405 0.589 -2.120 1.034 RESID 10 (V): 6.055 -0.131 1.033 1.461 -2.015 -0.130 RESID 11 (V): 2.133 0.079 -1.558 -1.798 -0.231 0.354 RESID 12 (I): -1.585 -0.009 0.268 -0.794 1.049 0.431 RESID 13 (A): -3.959 0.019 ----- -0.253 -0.037 -0.840 RESID 14 (L): 2.497 -0.312 -0.472 0.214 1.128 1.135 RESID 15 (Y): -3.676 -0.015 -0.312 -2.628 -0.167 -0.732 RESID 16 (D): -3.291 -0.135 1.058 -0.236 -0.030 -0.343 RESID 17 (Y): -2.014 0.549 -0.661 -0.983 2.021 0.911 RESID 18 (Q): 0.018 0.316 -0.124 -0.226 -2.160 0.256 RESID 19 (T): -2.276 0.139 ----- -1.375 -0.793 0.034 RESID 20 (N): -0.437 0.184 ----- -1.345 0.317 0.008 RESID 21 (D): 4.357 -0.233 1.276 -0.053 -0.456 0.614 RESID 22 (P): ----- 0.170 ----- 0.100 -0.140 ----- RESID 23 (Q): -1.323 0.358 ----- -1.796 0.761 0.326 RESID 24 (E): 3.795 0.435 -1.205 0.438 2.134 0.237 RESID 25 (L): 1.341 -0.223 ----- 0.133 0.823 -1.303 RESID 26 (A): 3.353 -0.060 ----- 0.640 -1.766 -0.367 RESID 27 (L): -2.897 0.351 ----- -0.907 0.482 0.642 RESID 28 (R): 2.538 0.280 0.111 -0.347 -0.693 -0.138 RESID 29 (R): -0.302 -0.593 0.080 0.483 -0.266 0.188 RESID 30 (N): -0.303 -0.116 ----- 1.392 0.094 0.505 RESID 31 (E): 4.043 -0.238 ----- 1.282 -4.048 0.291 RESID 32 (E): -1.032 -0.299 0.380 -0.188 -1.080 -0.439 RESID 33 (Y): -0.188 -0.386 -1.371 -0.476 -0.478 0.402 RESID 34 (C): -4.011 0.495 0.361 -2.109 0.977 0.068 RESID 35 (L): 0.914 0.201 ----- -0.652 1.099 0.333 RESID 36 (L): 0.458 -0.600 0.081 -0.077 -1.170 -0.090 RESID 37 (D): -3.809 -0.035 0.959 0.737 -0.720 -0.533 RESID 38 (S): 6.078 0.101 0.466 -0.197 -1.528 0.506 RESID 39 (S): -1.777 -0.355 1.444 1.355 -0.835 0.208 RESID 40 (E): 5.298 0.345 0.949 -0.741 -2.184 1.444 RESID 41 (I): -4.975 0.643 2.110 0.440 0.117 -0.226 RESID 42 (H): -1.476 -0.035 -0.520 -0.420 1.254 0.912 RESID 43 (W): 6.572 0.168 0.554 -0.473 1.017 -0.018 RESID 44 (W): -0.302 0.362 -1.440 -1.639 0.828 0.224 RESID 45 (R): -2.867 -0.230 0.389 -0.675 2.014 -0.256 RESID 46 (V): 1.745 0.289 -0.796 -0.866 0.248 -0.058 RESID 47 (Q): -1.557 0.412 0.764 -0.516 1.668 0.325 RESID 48 (D): -0.089 0.146 1.374 -1.769 0.629 0.293 RESID 49 (R): 0.153 -0.118 0.841 0.365 -0.385 0.307 RESID 50 (N): 0.001 0.082 ----- -0.976 0.004 -0.062 RESID 51 (G): 0.367 ----- ----- 0.653 ----- 0.131 RESID 52 (H): 3.694 -0.060 -0.110 0.392 -2.688 0.474 RESID 53 (E): -4.406 0.502 0.516 -1.201 1.575 -0.134 RESID 54 (G): -4.058 ----- ----- 0.025 ----- -0.557 RESID 55 (Y): 0.601 0.053 0.192 1.036 -0.304 0.472 RESID 56 (V): -1.829 0.188 -1.484 -0.459 -1.672 0.201 RESID 57 (P): ----- -0.790 ----- -1.112 -1.438 ----- RESID 58 (S): 2.247 -0.898 0.159 -0.049 -1.503 -0.243 RESID 59 (S): -2.220 0.009 ----- -1.317 -0.265 -0.736 RESID 60 (Y): 4.327 -0.258 0.002 0.929 -1.473 0.105 RESID 61 (L): -1.529 -0.031 0.602 -0.274 -0.084 -0.656 RESID 62 (V): -5.845 0.208 -1.332 -0.758 1.287 -0.112 RESID 63 (E): -3.230 0.040 0.006 0.153 0.212 -0.094 RESID 64 (K): -3.343 -0.023 -0.290 0.325 1.623 -0.230 RESID 65 (S): -1.599 0.110 -1.339 -0.473 0.387 0.493 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 60 Average Difference: 0.058 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 67 Average Difference: 0.017 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 45 Average Difference: -0.094 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 64 Average Difference: 0.225 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 61 Average Difference: 0.140 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 60 Average Difference: -0.087 +/- 0.500 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.410 0.044 RESID 2 (P): CA 62.989 62.989 63.285 -0.296 RESID 2 (P): CB 32.198 32.198 32.191 0.007 RESID 3 (L): N 122.257 122.257 118.549 3.708 RESID 3 (L): HA 4.306 4.306 4.038 0.268 RESID 3 (L): C 177.896 177.896 175.726 2.170 RESID 3 (L): CA 55.428 55.428 54.898 0.530 RESID 3 (L): CB 41.933 41.933 40.421 1.512 RESID 3 (L): H 8.577 8.577 7.931 0.646 RESID 4 (G): N 110.428 110.428 108.515 1.913 RESID 4 (G): C 173.937 173.937 174.059 -0.122 RESID 4 (G): CA 45.110 45.110 44.784 0.326 RESID 4 (G): H 8.556 8.556 8.254 0.302 RESID 5 (S): N 117.126 117.126 118.056 -0.930 RESID 5 (S): HA 4.763 4.763 4.861 -0.098 RESID 5 (S): C 172.943 172.943 172.502 0.441 RESID 5 (S): CA 56.352 56.352 55.399 0.953 RESID 5 (S): CB 63.008 63.008 65.320 -2.312 RESID 5 (S): H 8.045 8.045 8.148 -0.103 RESID 6 (P): HA 4.454 4.454 4.494 -0.040 RESID 6 (P): CA 63.333 63.333 62.961 0.372 RESID 6 (P): CB 31.786 31.786 30.216 1.570 RESID 7 (E): N 119.707 119.707 119.986 -0.279 RESID 7 (E): HA 4.255 4.255 4.680 -0.425 RESID 7 (E): C 176.152 176.152 176.518 -0.366 RESID 7 (E): CA 56.244 56.244 54.218 2.026 RESID 7 (E): CB 29.729 29.729 28.463 1.266 RESID 7 (E): H 8.362 8.362 8.164 0.198 RESID 8 (E): N 121.201 121.201 120.117 1.084 RESID 8 (E): HA 4.293 4.293 4.364 -0.071 RESID 8 (E): CA 56.216 56.216 57.639 -1.423 RESID 8 (E): CB 30.152 30.152 30.020 0.132 RESID 8 (E): H 8.204 8.204 8.849 -0.645 RESID 9 (T): N 120.092 120.092 113.875 6.217 RESID 9 (T): HA 4.382 4.382 4.526 -0.144 RESID 9 (T): C 172.862 172.862 172.290 0.572 RESID 9 (T): CA 62.473 62.473 62.050 0.423 RESID 9 (T): CB 69.635 69.635 71.892 -2.257 RESID 9 (T): H 8.721 8.721 7.710 1.011 RESID 10 (V): N 128.029 128.029 123.060 4.969 RESID 10 (V): HA 4.788 4.788 4.848 -0.060 RESID 10 (V): C 175.761 175.761 174.413 1.348 RESID 10 (V): CA 61.658 61.658 60.288 1.370 RESID 10 (V): CB 32.897 32.897 34.935 -2.038 RESID 10 (V): H 8.686 8.686 8.789 -0.103 RESID 11 (V): N 119.001 119.001 118.368 0.633 RESID 11 (V): HA 5.253 5.253 5.373 -0.120 RESID 11 (V): C 173.464 173.464 174.745 -1.281 RESID 11 (V): CA 57.635 57.635 59.805 -2.170 RESID 11 (V): CB 35.021 35.021 35.531 -0.510 RESID 11 (V): H 9.205 9.205 8.913 0.292 RESID 12 (I): N 121.019 121.019 122.143 -1.124 RESID 12 (I): HA 5.075 5.075 5.117 -0.042 RESID 12 (I): C 176.267 176.267 175.866 0.401 RESID 12 (I): CA 58.517 58.517 59.076 -0.559 RESID 12 (I): CB 40.875 40.875 40.139 0.736 RESID 12 (I): H 9.408 9.408 8.916 0.492 RESID 13 (A): N 125.370 125.370 129.161 -3.791 RESID 13 (A): HA 4.997 4.997 5.036 -0.039 RESID 13 (A): CA 51.284 51.284 51.536 -0.252 RESID 13 (A): CB 20.026 20.026 20.045 -0.019 RESID 13 (A): H 8.174 8.174 9.033 -0.859 RESID 14 (L): N 126.292 126.292 122.522 3.770 RESID 14 (L): HA 3.891 3.891 4.181 -0.290 RESID 14 (L): C 175.664 175.664 176.281 -0.617 RESID 14 (L): CA 55.631 55.631 55.933 -0.302 RESID 14 (L): CB 43.662 43.662 42.231 1.431 RESID 14 (L): H 9.409 9.409 8.219 1.190 RESID 15 (Y): N 110.511 110.511 114.076 -3.565 RESID 15 (Y): HA 4.729 4.729 4.724 0.005 RESID 15 (Y): C 173.709 173.709 173.802 -0.093 RESID 15 (Y): CA 53.305 53.305 56.248 -2.943 RESID 15 (Y): CB 42.243 42.243 41.965 0.278 RESID 15 (Y): H 6.906 6.906 7.507 -0.601 RESID 16 (D): N 117.114 117.114 121.135 -4.021 RESID 16 (D): HA 4.438 4.438 4.670 -0.232 RESID 16 (D): C 175.990 175.990 175.066 0.924 RESID 16 (D): CA 54.348 54.348 54.461 -0.113 RESID 16 (D): CB 39.512 39.512 40.463 -0.951 RESID 16 (D): H 8.282 8.282 8.563 -0.281 RESID 17 (Y): N 121.848 121.848 126.296 -4.448 RESID 17 (Y): HA 4.915 4.915 4.550 0.365 RESID 17 (Y): C 173.775 173.775 174.317 -0.542 RESID 17 (Y): CA 57.555 57.555 57.687 -0.132 RESID 17 (Y): CB 42.072 42.072 40.767 1.306 RESID 17 (Y): H 8.722 8.722 7.780 0.942 RESID 18 (Q): N 126.102 126.102 124.552 1.550 RESID 18 (Q): HA 4.512 4.512 4.248 0.264 RESID 18 (Q): C 173.896 173.896 173.932 -0.036 RESID 18 (Q): CA 54.011 54.011 54.552 -0.541 RESID 18 (Q): CB 29.729 29.729 31.937 -2.208 RESID 18 (Q): H 7.966 7.966 7.671 0.295 RESID 19 (T): N 114.963 114.963 118.303 -3.340 RESID 19 (T): HA 4.333 4.333 4.228 0.105 RESID 19 (T): CA 59.704 59.704 60.963 -1.259 RESID 19 (T): CB 68.914 68.914 69.689 -0.775 RESID 19 (T): H 7.959 7.959 8.125 -0.166 RESID 20 (N): N 121.557 121.557 121.630 -0.073 RESID 20 (N): HA 4.909 4.909 4.848 0.061 RESID 20 (N): CA 52.183 52.183 53.867 -1.684 RESID 20 (N): CB 39.673 39.673 39.296 0.377 RESID 20 (N): H 8.707 8.707 8.655 0.052 RESID 21 (D): N 124.744 124.744 120.287 4.457 RESID 21 (D): HA 4.859 4.859 5.109 -0.250 RESID 21 (D): C 176.104 176.104 174.827 1.277 RESID 21 (D): CA 51.806 51.806 51.535 0.271 RESID 21 (D): CB 42.907 42.907 42.767 0.140 RESID 21 (D): H 8.337 8.337 7.717 0.620 RESID 22 (P): HA 4.498 4.498 4.328 0.170 RESID 22 (P): CA 64.412 64.412 64.408 0.004 RESID 22 (P): CB 32.198 32.198 32.502 -0.304 RESID 23 (Q): N 116.081 116.081 117.770 -1.689 RESID 23 (Q): HA 4.564 4.564 4.205 0.359 RESID 23 (Q): CA 55.894 55.894 58.139 -2.245 RESID 23 (Q): CB 29.403 29.403 28.832 0.571 RESID 23 (Q): H 8.906 8.906 8.557 0.349 RESID 24 (E): N 120.362 120.362 116.558 3.804 RESID 24 (E): HA 5.357 5.357 4.906 0.451 RESID 24 (E): C 174.507 174.507 175.681 -1.174 RESID 24 (E): CA 55.002 55.002 54.537 0.465 RESID 24 (E): CB 33.242 33.242 31.065 2.177 RESID 24 (E): H 7.892 7.892 7.664 0.228 RESID 25 (L): N 121.981 121.981 120.797 1.184 RESID 25 (L): HA 4.397 4.397 4.604 -0.207 RESID 25 (L): CA 53.209 53.209 53.137 0.072 RESID 25 (L): CB 45.446 45.446 44.481 0.965 RESID 25 (L): H 7.556 7.556 8.824 -1.268 RESID 26 (A): N 124.532 124.532 121.000 3.532 RESID 26 (A): HA 4.579 4.579 4.679 -0.100 RESID 26 (A): CA 51.605 51.605 50.741 0.864 RESID 26 (A): CB 19.224 19.224 21.105 -1.881 RESID 26 (A): H 7.822 7.822 8.268 -0.446 RESID 27 (L): N 116.990 116.990 120.229 -3.239 RESID 27 (L): HA 5.016 5.016 4.622 0.394 RESID 27 (L): CA 52.773 52.773 53.785 -1.012 RESID 27 (L): CB 45.090 45.090 44.215 0.875 RESID 27 (L): H 8.665 8.665 7.971 0.694 RESID 28 (R): N 123.396 123.396 119.626 3.770 RESID 28 (R): HA 4.977 4.977 4.728 0.249 RESID 28 (R): C 174.617 174.617 174.854 -0.237 RESID 28 (R): CA 53.546 53.546 53.762 -0.216 RESID 28 (R): CB 32.304 32.304 33.826 -1.522 RESID 28 (R): H 8.317 8.317 8.382 -0.065 RESID 29 (R): N 123.761 123.761 123.701 0.060 RESID 29 (R): HA 3.355 3.355 3.947 -0.592 RESID 29 (R): C 176.348 176.348 176.724 -0.376 RESID 29 (R): CA 57.956 57.956 57.712 0.244 RESID 29 (R): CB 30.210 30.210 30.475 -0.265 RESID 29 (R): H 8.893 8.893 8.683 0.210 RESID 30 (N): N 117.450 117.450 119.960 -2.510 RESID 30 (N): HA 4.222 4.222 4.375 -0.153 RESID 30 (N): CA 55.647 55.647 54.309 1.338 RESID 30 (N): CB 37.437 37.437 38.035 -0.598 RESID 30 (N): H 9.223 9.223 8.768 0.455 RESID 31 (E): N 122.520 122.520 117.707 4.813 RESID 31 (E): HA 4.394 4.394 4.580 -0.186 RESID 31 (E): CA 56.585 56.585 55.272 1.313 RESID 31 (E): CB 29.606 29.606 33.530 -3.924 RESID 31 (E): H 8.396 8.396 8.040 0.356 RESID 32 (E): N 118.984 118.984 120.091 -1.107 RESID 32 (E): HA 5.023 5.023 5.319 -0.296 RESID 32 (E): C 175.566 175.566 175.175 0.391 RESID 32 (E): CA 54.853 54.853 55.039 -0.186 RESID 32 (E): CB 31.733 31.733 32.767 -1.034 RESID 32 (E): H 7.914 7.914 8.331 -0.417 RESID 33 (Y): N 118.809 118.809 118.432 0.377 RESID 33 (Y): HA 4.674 4.674 5.064 -0.390 RESID 33 (Y): C 174.198 174.198 175.276 -1.078 RESID 33 (Y): CA 56.432 56.432 56.810 -0.378 RESID 33 (Y): CB 41.998 41.998 42.739 -0.741 RESID 33 (Y): H 9.329 9.329 9.011 0.318 RESID 34 (C): N 119.825 119.825 124.446 -4.621 RESID 34 (C): HA 4.940 4.940 4.477 0.463 RESID 34 (C): C 174.931 174.931 174.215 0.716 RESID 34 (C): CA 57.934 57.934 59.695 -1.761 RESID 34 (C): CB 28.335 28.335 27.994 0.341 RESID 34 (C): H 9.087 9.087 8.942 0.145 RESID 35 (L): N 128.148 128.148 130.328 -2.180 RESID 35 (L): HA 4.321 4.321 4.151 0.170 RESID 35 (L): CA 55.429 55.429 55.661 -0.232 RESID 35 (L): CB 42.920 42.920 40.925 1.996 RESID 35 (L): H 8.936 8.936 8.251 0.685 RESID 36 (L): N 126.934 126.934 127.795 -0.861 RESID 36 (L): HA 4.532 4.532 4.515 0.017 RESID 36 (L): C 177.391 177.391 177.490 -0.099 RESID 36 (L): CA 55.300 55.300 56.020 -0.720 RESID 36 (L): CB 42.714 42.714 43.176 -0.462 RESID 36 (L): H 8.853 8.853 8.800 0.053 RESID 37 (D): N 115.232 115.232 118.975 -3.743 RESID 37 (D): HA 4.750 4.750 4.825 -0.075 RESID 37 (D): C 175.028 175.028 173.685 1.343 RESID 37 (D): CA 54.452 54.452 53.208 1.244 RESID 37 (D): CB 43.405 43.405 43.978 -0.573 RESID 37 (D): H 7.532 7.532 7.974 -0.442 RESID 38 (S): N 123.573 123.573 118.752 4.821 RESID 38 (S): HA 4.063 4.063 4.119 -0.056 RESID 38 (S): C 173.969 173.969 173.624 0.345 RESID 38 (S): CA 56.644 56.644 56.973 -0.329 RESID 38 (S): CB 62.046 62.046 64.103 -2.057 RESID 38 (S): H 8.947 8.947 8.436 0.511 RESID 39 (S): N 118.573 118.573 118.688 -0.115 RESID 39 (S): HA 4.063 4.063 4.485 -0.422 RESID 39 (S): C 175.322 175.322 174.361 0.961 RESID 39 (S): CA 61.512 61.512 58.354 3.158 RESID 39 (S): CB 63.154 63.154 64.154 -1.000 RESID 39 (S): H 8.554 8.554 8.256 0.298 RESID 40 (E): N 124.126 124.126 119.671 4.455 RESID 40 (E): HA 4.706 4.706 4.373 0.333 RESID 40 (E): C 176.625 176.625 175.070 1.555 RESID 40 (E): CA 55.230 55.230 55.936 -0.706 RESID 40 (E): CB 29.889 29.889 31.396 -1.507 RESID 40 (E): H 8.791 8.791 7.161 1.630 RESID 41 (I): N 117.418 117.418 122.542 -5.124 RESID 41 (I): HA 4.008 4.008 3.315 0.693 RESID 41 (I): C 178.417 178.417 176.654 1.763 RESID 41 (I): CA 64.291 64.291 63.743 0.548 RESID 41 (I): CB 38.069 38.069 38.023 0.046 RESID 41 (I): H 8.193 8.193 8.480 -0.287 RESID 42 (H): N 116.423 116.423 117.721 -1.298 RESID 42 (H): HA 4.363 4.363 4.372 -0.009 RESID 42 (H): C 175.419 175.419 175.686 -0.267 RESID 42 (H): CA 57.635 57.635 57.784 -0.149 RESID 42 (H): CB 30.931 30.931 29.743 1.188 RESID 42 (H): H 8.647 8.647 7.650 0.997 RESID 43 (W): N 121.017 121.017 113.384 7.633 RESID 43 (W): HA 5.171 5.171 4.963 0.208 RESID 43 (W): C 174.198 174.198 173.571 0.627 RESID 43 (W): CA 55.711 55.711 55.699 0.012 RESID 43 (W): CB 31.733 31.733 31.045 0.688 RESID 43 (W): H 7.448 7.448 7.427 0.021 RESID 44 (W): N 124.515 124.515 124.374 0.141 RESID 44 (W): HA 5.530 5.530 5.085 0.445 RESID 44 (W): C 174.637 174.637 175.985 -1.348 RESID 44 (W): CA 53.242 53.242 54.786 -1.544 RESID 44 (W): CB 32.245 32.245 31.656 0.589 RESID 44 (W): H 9.259 9.259 9.020 0.239 RESID 45 (R): N 122.961 122.961 126.258 -3.297 RESID 45 (R): HA 4.725 4.725 4.985 -0.260 RESID 45 (R): C 175.760 175.760 175.230 0.530 RESID 45 (R): CA 55.069 55.069 56.463 -1.394 RESID 45 (R): CB 32.295 32.295 30.698 1.597 RESID 45 (R): H 8.893 8.893 8.993 -0.100 RESID 46 (V): N 119.847 119.847 119.092 0.755 RESID 46 (V): HA 5.397 5.397 5.223 0.174 RESID 46 (V): C 172.878 172.878 173.706 -0.828 RESID 46 (V): CA 58.437 58.437 58.216 0.221 RESID 46 (V): CB 36.644 36.644 36.106 0.538 RESID 46 (V): H 8.842 8.842 8.906 -0.064 RESID 47 (Q): N 118.413 118.413 120.395 -1.982 RESID 47 (Q): HA 5.676 5.676 5.251 0.425 RESID 47 (Q): C 176.056 176.056 175.368 0.688 RESID 47 (Q): CA 53.359 53.359 53.838 -0.479 RESID 47 (Q): CB 34.650 34.650 32.652 1.998 RESID 47 (Q): H 8.946 8.946 8.568 0.378 RESID 48 (D): N 125.868 125.868 127.075 -1.207 RESID 48 (D): HA 5.055 5.055 4.918 0.137 RESID 48 (D): C 178.107 178.107 176.691 1.416 RESID 48 (D): CA 52.421 52.421 54.011 -1.590 RESID 48 (D): CB 42.920 42.920 42.171 0.749 RESID 48 (D): H 9.215 9.215 8.965 0.250 RESID 49 (R): N 117.439 117.439 117.007 0.432 RESID 49 (R): HA 4.188 4.188 4.307 -0.119 RESID 49 (R): C 176.658 176.658 175.375 1.283 RESID 49 (R): CA 57.315 57.315 56.772 0.543 RESID 49 (R): CB 29.160 29.160 29.184 -0.024 RESID 49 (R): H 8.927 8.927 8.656 0.271 RESID 50 (N): N 117.432 117.432 117.550 -0.118 RESID 50 (N): HA 4.884 4.884 4.784 0.100 RESID 50 (N): CA 52.473 52.473 53.456 -0.983 RESID 50 (N): CB 39.704 39.704 39.852 -0.148 RESID 50 (N): H 8.297 8.297 8.286 0.011 RESID 51 (G): N 107.556 107.556 107.020 0.536 RESID 51 (G): CA 45.298 45.298 44.670 0.628 RESID 51 (G): H 8.134 8.134 8.006 0.128 RESID 52 (H): N 121.945 121.945 117.663 4.282 RESID 52 (H): HA 4.801 4.801 4.844 -0.043 RESID 52 (H): C 173.644 173.644 173.686 -0.042 RESID 52 (H): CA 55.069 55.069 54.744 0.325 RESID 52 (H): CB 28.766 28.766 31.587 -2.821 RESID 52 (H): H 8.628 8.628 8.031 0.597 RESID 53 (E): N 120.372 120.372 124.162 -3.790 RESID 53 (E): HA 5.797 5.797 5.283 0.514 RESID 53 (E): C 176.136 176.136 175.802 0.334 RESID 53 (E): CA 53.866 53.866 55.553 -1.687 RESID 53 (E): CB 34.059 34.059 31.481 2.578 RESID 53 (E): H 8.742 8.742 8.793 -0.051 RESID 54 (G): N 105.868 105.868 108.607 -2.739 RESID 54 (G): CA 45.240 45.240 45.073 0.167 RESID 54 (G): H 8.456 8.456 9.004 -0.548 RESID 55 (Y): N 119.076 119.076 118.684 0.392 RESID 55 (Y): HA 5.340 5.340 5.308 0.032 RESID 55 (Y): C 176.152 176.152 176.050 0.102 RESID 55 (Y): CA 58.838 58.838 57.854 0.984 RESID 55 (Y): CB 40.715 40.715 40.699 0.016 RESID 55 (Y): H 8.862 8.862 8.321 0.541 RESID 56 (V): N 112.136 112.136 114.592 -2.456 RESID 56 (V): HA 4.831 4.831 4.655 0.176 RESID 56 (V): C 172.084 172.084 173.562 -1.478 RESID 56 (V): CA 57.466 57.466 57.917 -0.451 RESID 56 (V): CB 33.363 33.363 35.071 -1.708 RESID 56 (V): H 9.177 9.177 8.998 0.179 RESID 57 (P): HA 3.815 3.815 4.645 -0.830 RESID 57 (P): CA 61.271 61.271 62.331 -1.060 RESID 57 (P): CB 30.548 30.548 31.890 -1.342 RESID 58 (S): N 122.141 122.141 120.488 1.653 RESID 58 (S): HA 2.809 2.809 3.636 -0.827 RESID 58 (S): C 176.101 176.101 176.246 -0.145 RESID 58 (S): CA 60.150 60.150 60.646 -0.496 RESID 58 (S): CB 60.053 60.053 61.724 -1.671 RESID 58 (S): H 7.825 7.825 8.014 -0.189 RESID 59 (S): N 114.671 114.671 116.849 -2.178 RESID 59 (S): HA 4.116 4.116 4.082 0.034 RESID 59 (S): CA 59.400 59.400 60.769 -1.369 RESID 59 (S): CB 62.527 62.527 62.965 -0.438 RESID 59 (S): H 7.771 7.771 8.345 -0.574 RESID 60 (Y): N 122.029 122.029 117.734 4.295 RESID 60 (Y): HA 4.512 4.512 4.764 -0.252 RESID 60 (Y): C 174.036 174.036 174.039 -0.003 RESID 60 (Y): CA 57.796 57.796 56.937 0.859 RESID 60 (Y): CB 37.427 37.427 38.961 -1.534 RESID 60 (Y): H 7.609 7.609 7.436 0.173 RESID 61 (L): N 119.136 119.136 119.652 -0.516 RESID 61 (L): HA 5.403 5.403 5.468 -0.065 RESID 61 (L): C 175.794 175.794 175.557 0.237 RESID 61 (L): CA 53.465 53.465 53.540 -0.075 RESID 61 (L): CB 46.585 46.585 46.573 0.012 RESID 61 (L): H 7.307 7.307 7.858 -0.551 RESID 62 (V): N 116.156 116.156 122.743 -6.587 RESID 62 (V): HA 4.630 4.630 4.498 0.132 RESID 62 (V): C 174.165 174.165 174.873 -0.708 RESID 62 (V): CA 59.640 59.640 59.444 0.196 RESID 62 (V): CB 35.663 35.663 35.578 0.085 RESID 62 (V): H 8.635 8.635 8.919 -0.284 RESID 63 (E): N 124.844 124.844 128.615 -3.771 RESID 63 (E): HA 4.418 4.418 4.353 0.065 RESID 63 (E): C 176.234 176.234 176.012 0.222 RESID 63 (E): CA 57.475 57.475 57.624 -0.149 RESID 63 (E): CB 30.049 30.049 29.470 0.579 RESID 63 (E): H 8.884 8.884 8.880 0.004 RESID 64 (K): N 125.773 125.773 128.661 -2.888 RESID 64 (K): HA 4.179 4.179 4.307 -0.128 RESID 64 (K): C 176.038 176.038 175.593 0.445 RESID 64 (K): CA 56.803 56.803 55.990 0.813 RESID 64 (K): CB 33.578 33.578 31.948 1.630 RESID 64 (K): H 8.496 8.496 8.514 -0.018 RESID 65 (S): N 121.732 121.732 122.043 -0.311 RESID 65 (S): HA 4.789 4.789 5.060 -0.271 RESID 65 (S): C 172.796 172.796 173.242 -0.446 RESID 65 (S): CA 56.112 56.112 55.395 0.717 RESID 65 (S): CB 63.169 63.169 64.305 -1.136 RESID 65 (S): H 8.620 8.620 7.958 0.662 N HA C CA CB H RESID 3 (L): 3.708 0.268 2.170 0.530 1.512 0.646 RESID 4 (G): 1.913 ----- -0.122 0.326 ----- 0.302 RESID 5 (S): -0.930 -0.098 0.441 0.953 -2.312 -0.103 RESID 6 (P): ----- -0.040 ----- 0.372 1.570 ----- RESID 7 (E): -0.279 -0.425 -0.366 2.026 1.266 0.198 RESID 8 (E): 1.084 -0.071 ----- -1.423 0.132 -0.645 RESID 9 (T): 6.217 -0.144 0.572 0.423 -2.257 1.011 RESID 10 (V): 4.969 -0.060 1.348 1.370 -2.038 -0.103 RESID 11 (V): 0.633 -0.120 -1.281 -2.170 -0.510 0.292 RESID 12 (I): -1.124 -0.042 0.401 -0.559 0.736 0.492 RESID 13 (A): -3.791 -0.039 ----- -0.252 -0.019 -0.859 RESID 14 (L): 3.770 -0.290 -0.617 -0.302 1.431 1.190 RESID 15 (Y): -3.565 0.005 -0.093 -2.943 0.278 -0.601 RESID 16 (D): -4.021 -0.232 0.924 -0.113 -0.951 -0.281 RESID 17 (Y): -4.448 0.365 -0.542 -0.132 1.306 0.942 RESID 18 (Q): 1.550 0.264 -0.036 -0.541 -2.208 0.295 RESID 19 (T): -3.340 0.105 ----- -1.259 -0.775 -0.166 RESID 20 (N): -0.073 0.061 ----- -1.684 0.377 0.052 RESID 21 (D): 4.457 -0.250 1.277 0.271 0.140 0.620 RESID 22 (P): ----- 0.170 ----- 0.004 -0.304 ----- RESID 23 (Q): -1.689 0.359 ----- -2.245 0.571 0.349 RESID 24 (E): 3.804 0.451 -1.174 0.465 2.177 0.228 RESID 25 (L): 1.184 -0.207 ----- 0.072 0.965 -1.268 RESID 26 (A): 3.532 -0.100 ----- 0.864 -1.881 -0.446 RESID 27 (L): -3.239 0.394 ----- -1.012 0.875 0.694 RESID 28 (R): 3.770 0.249 -0.237 -0.216 -1.522 -0.065 RESID 29 (R): 0.060 -0.592 -0.376 0.244 -0.265 0.210 RESID 30 (N): -2.510 -0.153 ----- 1.338 -0.598 0.455 RESID 31 (E): 4.813 -0.186 ----- 1.313 -3.924 0.356 RESID 32 (E): -1.107 -0.296 0.391 -0.186 -1.034 -0.417 RESID 33 (Y): 0.377 -0.390 -1.078 -0.378 -0.741 0.318 RESID 34 (C): -4.621 0.463 0.716 -1.761 0.341 0.145 RESID 35 (L): -2.180 0.170 ----- -0.232 1.996 0.685 RESID 36 (L): -0.861 0.017 -0.099 -0.720 -0.462 0.053 RESID 37 (D): -3.743 -0.075 1.343 1.244 -0.573 -0.442 RESID 38 (S): 4.821 -0.056 0.345 -0.329 -2.057 0.511 RESID 39 (S): -0.115 -0.422 0.961 3.158 -1.000 0.298 RESID 40 (E): 4.455 0.333 1.555 -0.706 -1.507 1.630 RESID 41 (I): -5.124 0.693 1.763 0.548 0.046 -0.287 RESID 42 (H): -1.298 -0.009 -0.267 -0.149 1.188 0.997 RESID 43 (W): 7.633 0.208 0.627 0.012 0.688 0.021 RESID 44 (W): 0.141 0.445 -1.348 -1.544 0.589 0.239 RESID 45 (R): -3.297 -0.260 0.530 -1.394 1.597 -0.100 RESID 46 (V): 0.755 0.174 -0.828 0.221 0.538 -0.064 RESID 47 (Q): -1.982 0.425 0.688 -0.479 1.998 0.378 RESID 48 (D): -1.207 0.137 1.416 -1.590 0.749 0.250 RESID 49 (R): 0.432 -0.119 1.283 0.543 -0.024 0.271 RESID 50 (N): -0.118 0.100 ----- -0.983 -0.148 0.011 RESID 51 (G): 0.536 ----- ----- 0.628 ----- 0.128 RESID 52 (H): 4.282 -0.043 -0.042 0.325 -2.821 0.597 RESID 53 (E): -3.790 0.514 0.334 -1.687 2.578 -0.051 RESID 54 (G): -2.739 ----- ----- 0.167 ----- -0.548 RESID 55 (Y): 0.392 0.032 0.102 0.984 0.016 0.541 RESID 56 (V): -2.456 0.176 -1.478 -0.451 -1.708 0.179 RESID 57 (P): ----- -0.830 ----- -1.060 -1.342 ----- RESID 58 (S): 1.653 -0.827 -0.145 -0.496 -1.671 -0.189 RESID 59 (S): -2.178 0.034 ----- -1.369 -0.438 -0.574 RESID 60 (Y): 4.295 -0.252 -0.003 0.859 -1.534 0.173 RESID 61 (L): -0.516 -0.065 0.237 -0.075 0.012 -0.551 RESID 62 (V): -6.587 0.132 -0.708 0.196 0.085 -0.284 RESID 63 (E): -3.771 0.065 0.222 -0.149 0.579 0.004 RESID 64 (K): -2.888 -0.128 0.445 0.813 1.630 -0.018 RESID 65 (S): -0.311 -0.271 -0.446 0.717 -1.136 0.662 DATA CS_STAT_INFO N RMS: 3.183 ppm Count: 60 Average Difference: 0.078 +/- 3.209 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 67 Average Difference: 0.018 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 45 Average Difference: -0.196 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 64 Average Difference: 0.155 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 61 Average Difference: 0.161 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 60 Average Difference: -0.139 +/- 0.514 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.492 -0.038 RESID 2 (P): CA 62.989 62.989 63.058 -0.069 RESID 2 (P): CB 32.198 32.198 31.463 0.735 RESID 3 (L): N 122.257 122.257 125.658 -3.401 RESID 3 (L): HA 4.306 4.306 4.606 -0.300 RESID 3 (L): C 177.896 177.896 176.535 1.361 RESID 3 (L): CA 55.428 55.428 55.120 0.308 RESID 3 (L): CB 41.933 41.933 43.502 -1.569 RESID 3 (L): H 8.577 8.577 8.207 0.370 RESID 4 (G): N 110.428 110.428 113.624 -3.196 RESID 4 (G): C 173.937 173.937 174.099 -0.162 RESID 4 (G): CA 45.110 45.110 45.289 -0.179 RESID 4 (G): H 8.556 8.556 8.630 -0.074 RESID 5 (S): N 117.126 117.126 117.538 -0.412 RESID 5 (S): HA 4.763 4.763 4.803 -0.040 RESID 5 (S): C 172.943 172.943 173.364 -0.421 RESID 5 (S): CA 56.352 56.352 56.261 0.091 RESID 5 (S): CB 63.008 63.008 64.608 -1.600 RESID 5 (S): H 8.045 8.045 7.644 0.401 RESID 6 (P): HA 4.454 4.454 4.382 0.072 RESID 6 (P): CA 63.333 63.333 63.806 -0.473 RESID 6 (P): CB 31.786 31.786 32.265 -0.479 RESID 7 (E): N 119.707 119.707 117.003 2.704 RESID 7 (E): HA 4.255 4.255 3.994 0.261 RESID 7 (E): C 176.152 176.152 176.603 -0.451 RESID 7 (E): CA 56.244 56.244 57.573 -1.329 RESID 7 (E): CB 29.729 29.729 28.548 1.181 RESID 7 (E): H 8.362 8.362 8.536 -0.174 RESID 8 (E): N 121.201 121.201 116.691 4.510 RESID 8 (E): HA 4.293 4.293 4.427 -0.134 RESID 8 (E): CA 56.216 56.216 57.501 -1.285 RESID 8 (E): CB 30.152 30.152 30.556 -0.404 RESID 8 (E): H 8.204 8.204 8.560 -0.356 RESID 9 (T): N 120.092 120.092 114.639 5.453 RESID 9 (T): HA 4.382 4.382 4.613 -0.231 RESID 9 (T): C 172.862 172.862 172.583 0.279 RESID 9 (T): CA 62.473 62.473 61.974 0.499 RESID 9 (T): CB 69.635 69.635 71.728 -2.093 RESID 9 (T): H 8.721 8.721 7.939 0.782 RESID 10 (V): N 128.029 128.029 123.676 4.353 RESID 10 (V): HA 4.788 4.788 4.837 -0.049 RESID 10 (V): C 175.761 175.761 174.755 1.006 RESID 10 (V): CA 61.658 61.658 60.561 1.097 RESID 10 (V): CB 32.897 32.897 34.476 -1.579 RESID 10 (V): H 8.686 8.686 8.888 -0.202 RESID 11 (V): N 119.001 119.001 118.442 0.559 RESID 11 (V): HA 5.253 5.253 5.390 -0.137 RESID 11 (V): C 173.464 173.464 174.928 -1.464 RESID 11 (V): CA 57.635 57.635 59.884 -2.249 RESID 11 (V): CB 35.021 35.021 35.550 -0.529 RESID 11 (V): H 9.205 9.205 8.954 0.251 RESID 12 (I): N 121.019 121.019 122.635 -1.616 RESID 12 (I): HA 5.075 5.075 5.123 -0.048 RESID 12 (I): C 176.267 176.267 175.916 0.351 RESID 12 (I): CA 58.517 58.517 59.123 -0.606 RESID 12 (I): CB 40.875 40.875 39.901 0.974 RESID 12 (I): H 9.408 9.408 8.907 0.501 RESID 13 (A): N 125.370 125.370 129.179 -3.809 RESID 13 (A): HA 4.997 4.997 5.034 -0.037 RESID 13 (A): CA 51.284 51.284 51.462 -0.178 RESID 13 (A): CB 20.026 20.026 20.064 -0.038 RESID 13 (A): H 8.174 8.174 8.977 -0.803 RESID 14 (L): N 126.292 126.292 123.581 2.711 RESID 14 (L): HA 3.891 3.891 4.155 -0.265 RESID 14 (L): C 175.664 175.664 176.497 -0.833 RESID 14 (L): CA 55.631 55.631 56.251 -0.620 RESID 14 (L): CB 43.662 43.662 42.340 1.322 RESID 14 (L): H 9.409 9.409 8.566 0.843 RESID 15 (Y): N 110.511 110.511 115.214 -4.703 RESID 15 (Y): HA 4.729 4.729 4.698 0.031 RESID 15 (Y): C 173.709 173.709 174.278 -0.569 RESID 15 (Y): CA 53.305 53.305 56.094 -2.789 RESID 15 (Y): CB 42.243 42.243 41.829 0.414 RESID 15 (Y): H 6.906 6.906 7.614 -0.708 RESID 16 (D): N 117.114 117.114 121.362 -4.248 RESID 16 (D): HA 4.438 4.438 4.652 -0.214 RESID 16 (D): C 175.990 175.990 175.130 0.860 RESID 16 (D): CA 54.348 54.348 54.444 -0.096 RESID 16 (D): CB 39.512 39.512 40.322 -0.810 RESID 16 (D): H 8.282 8.282 8.562 -0.280 RESID 17 (Y): N 121.848 121.848 126.260 -4.412 RESID 17 (Y): HA 4.915 4.915 4.525 0.390 RESID 17 (Y): C 173.775 173.775 174.303 -0.528 RESID 17 (Y): CA 57.555 57.555 57.865 -0.310 RESID 17 (Y): CB 42.072 42.072 40.654 1.419 RESID 17 (Y): H 8.722 8.722 7.767 0.955 RESID 18 (Q): N 126.102 126.102 124.178 1.924 RESID 18 (Q): HA 4.512 4.512 4.298 0.214 RESID 18 (Q): C 173.896 173.896 173.847 0.049 RESID 18 (Q): CA 54.011 54.011 54.486 -0.475 RESID 18 (Q): CB 29.729 29.729 32.081 -2.352 RESID 18 (Q): H 7.966 7.966 7.473 0.493 RESID 19 (T): N 114.963 114.963 116.268 -1.305 RESID 19 (T): HA 4.333 4.333 4.237 0.096 RESID 19 (T): CA 59.704 59.704 60.602 -0.898 RESID 19 (T): CB 68.914 68.914 69.764 -0.850 RESID 19 (T): H 7.959 7.959 8.081 -0.122 RESID 20 (N): N 121.557 121.557 120.714 0.843 RESID 20 (N): HA 4.909 4.909 4.786 0.123 RESID 20 (N): CA 52.183 52.183 53.654 -1.471 RESID 20 (N): CB 39.673 39.673 38.760 0.913 RESID 20 (N): H 8.707 8.707 8.579 0.128 RESID 21 (D): N 124.744 124.744 120.913 3.831 RESID 21 (D): HA 4.859 4.859 5.113 -0.254 RESID 21 (D): C 176.104 176.104 174.810 1.294 RESID 21 (D): CA 51.806 51.806 51.538 0.268 RESID 21 (D): CB 42.907 42.907 43.048 -0.141 RESID 21 (D): H 8.337 8.337 7.734 0.603 RESID 22 (P): HA 4.498 4.498 4.324 0.174 RESID 22 (P): CA 64.412 64.412 64.316 0.096 RESID 22 (P): CB 32.198 32.198 32.542 -0.344 RESID 23 (Q): N 116.081 116.081 117.721 -1.640 RESID 23 (Q): HA 4.564 4.564 4.211 0.353 RESID 23 (Q): CA 55.894 55.894 57.956 -2.062 RESID 23 (Q): CB 29.403 29.403 28.747 0.656 RESID 23 (Q): H 8.906 8.906 8.603 0.303 RESID 24 (E): N 120.362 120.362 116.501 3.861 RESID 24 (E): HA 5.357 5.357 4.934 0.423 RESID 24 (E): C 174.507 174.507 175.373 -0.866 RESID 24 (E): CA 55.002 55.002 55.118 -0.116 RESID 24 (E): CB 33.242 33.242 31.716 1.526 RESID 24 (E): H 7.892 7.892 7.635 0.257 RESID 25 (L): N 121.981 121.981 120.629 1.352 RESID 25 (L): HA 4.397 4.397 4.646 -0.249 RESID 25 (L): CA 53.209 53.209 53.206 0.003 RESID 25 (L): CB 45.446 45.446 44.742 0.704 RESID 25 (L): H 7.556 7.556 8.832 -1.276 RESID 26 (A): N 124.532 124.532 121.079 3.453 RESID 26 (A): HA 4.579 4.579 4.680 -0.101 RESID 26 (A): CA 51.605 51.605 50.736 0.869 RESID 26 (A): CB 19.224 19.224 21.076 -1.852 RESID 26 (A): H 7.822 7.822 8.221 -0.399 RESID 27 (L): N 116.990 116.990 120.638 -3.648 RESID 27 (L): HA 5.016 5.016 4.639 0.377 RESID 27 (L): CA 52.773 52.773 53.812 -1.039 RESID 27 (L): CB 45.090 45.090 44.112 0.978 RESID 27 (L): H 8.665 8.665 7.962 0.703 RESID 28 (R): N 123.396 123.396 119.671 3.725 RESID 28 (R): HA 4.977 4.977 4.722 0.255 RESID 28 (R): C 174.617 174.617 174.952 -0.335 RESID 28 (R): CA 53.546 53.546 53.738 -0.192 RESID 28 (R): CB 32.304 32.304 33.567 -1.263 RESID 28 (R): H 8.317 8.317 8.297 0.020 RESID 29 (R): N 123.761 123.761 124.184 -0.423 RESID 29 (R): HA 3.355 3.355 3.948 -0.593 RESID 29 (R): C 176.348 176.348 176.705 -0.357 RESID 29 (R): CA 57.956 57.956 57.674 0.282 RESID 29 (R): CB 30.210 30.210 30.477 -0.267 RESID 29 (R): H 8.893 8.893 8.722 0.171 RESID 30 (N): N 117.450 117.450 120.137 -2.687 RESID 30 (N): HA 4.222 4.222 4.362 -0.140 RESID 30 (N): CA 55.647 55.647 54.295 1.352 RESID 30 (N): CB 37.437 37.437 38.159 -0.722 RESID 30 (N): H 9.223 9.223 8.771 0.452 RESID 31 (E): N 122.520 122.520 117.955 4.565 RESID 31 (E): HA 4.394 4.394 4.601 -0.207 RESID 31 (E): CA 56.585 56.585 55.181 1.405 RESID 31 (E): CB 29.606 29.606 33.634 -4.028 RESID 31 (E): H 8.396 8.396 8.035 0.361 RESID 32 (E): N 118.984 118.984 120.317 -1.333 RESID 32 (E): HA 5.023 5.023 5.275 -0.252 RESID 32 (E): C 175.566 175.566 175.157 0.409 RESID 32 (E): CA 54.853 54.853 55.084 -0.231 RESID 32 (E): CB 31.733 31.733 32.724 -0.990 RESID 32 (E): H 7.914 7.914 8.312 -0.398 RESID 33 (Y): N 118.809 118.809 119.314 -0.505 RESID 33 (Y): HA 4.674 4.674 5.027 -0.353 RESID 33 (Y): C 174.198 174.198 175.322 -1.124 RESID 33 (Y): CA 56.432 56.432 57.002 -0.570 RESID 33 (Y): CB 41.998 41.998 42.282 -0.284 RESID 33 (Y): H 9.329 9.329 9.057 0.272 RESID 34 (C): N 119.825 119.825 123.369 -3.544 RESID 34 (C): HA 4.940 4.940 4.490 0.450 RESID 34 (C): C 174.931 174.931 174.608 0.323 RESID 34 (C): CA 57.934 57.934 59.536 -1.602 RESID 34 (C): CB 28.335 28.335 26.474 1.861 RESID 34 (C): H 9.087 9.087 9.085 0.002 RESID 35 (L): N 128.148 128.148 126.871 1.277 RESID 35 (L): HA 4.321 4.321 4.143 0.178 RESID 35 (L): CA 55.429 55.429 56.053 -0.624 RESID 35 (L): CB 42.920 42.920 41.928 0.991 RESID 35 (L): H 8.936 8.936 8.347 0.589 RESID 36 (L): N 126.934 126.934 127.215 -0.281 RESID 36 (L): HA 4.532 4.532 4.518 0.014 RESID 36 (L): C 177.391 177.391 176.981 0.410 RESID 36 (L): CA 55.300 55.300 55.866 -0.566 RESID 36 (L): CB 42.714 42.714 43.551 -0.837 RESID 36 (L): H 8.853 8.853 8.973 -0.120 RESID 37 (D): N 115.232 115.232 120.277 -5.045 RESID 37 (D): HA 4.750 4.750 4.825 -0.075 RESID 37 (D): C 175.028 175.028 173.776 1.252 RESID 37 (D): CA 54.452 54.452 53.845 0.607 RESID 37 (D): CB 43.405 43.405 43.780 -0.375 RESID 37 (D): H 7.532 7.532 8.006 -0.474 RESID 38 (S): N 123.573 123.573 117.834 5.739 RESID 38 (S): HA 4.063 4.063 3.940 0.123 RESID 38 (S): C 173.969 173.969 173.356 0.613 RESID 38 (S): CA 56.644 56.644 56.985 -0.341 RESID 38 (S): CB 62.046 62.046 63.587 -1.541 RESID 38 (S): H 8.947 8.947 8.396 0.551 RESID 39 (S): N 118.573 118.573 119.955 -1.382 RESID 39 (S): HA 4.063 4.063 4.380 -0.317 RESID 39 (S): C 175.322 175.322 174.507 0.815 RESID 39 (S): CA 61.512 61.512 59.196 2.316 RESID 39 (S): CB 63.154 63.154 63.855 -0.701 RESID 39 (S): H 8.554 8.554 8.340 0.214 RESID 40 (E): N 124.126 124.126 119.143 4.983 RESID 40 (E): HA 4.706 4.706 4.502 0.204 RESID 40 (E): C 176.625 176.625 175.911 0.714 RESID 40 (E): CA 55.230 55.230 56.069 -0.839 RESID 40 (E): CB 29.889 29.889 32.538 -2.649 RESID 40 (E): H 8.791 8.791 7.440 1.351 RESID 41 (I): N 117.418 117.418 122.917 -5.499 RESID 41 (I): HA 4.008 4.008 3.478 0.530 RESID 41 (I): C 178.417 178.417 176.515 1.902 RESID 41 (I): CA 64.291 64.291 64.047 0.243 RESID 41 (I): CB 38.069 38.069 38.064 0.005 RESID 41 (I): H 8.193 8.193 8.781 -0.588 RESID 42 (H): N 116.423 116.423 118.403 -1.980 RESID 42 (H): HA 4.363 4.363 4.372 -0.009 RESID 42 (H): C 175.419 175.419 175.644 -0.225 RESID 42 (H): CA 57.635 57.635 58.986 -1.351 RESID 42 (H): CB 30.931 30.931 29.812 1.119 RESID 42 (H): H 8.647 8.647 8.440 0.207 RESID 43 (W): N 121.017 121.017 114.139 6.878 RESID 43 (W): HA 5.171 5.171 5.004 0.167 RESID 43 (W): C 174.198 174.198 173.827 0.371 RESID 43 (W): CA 55.711 55.711 56.059 -0.349 RESID 43 (W): CB 31.733 31.733 30.714 1.019 RESID 43 (W): H 7.448 7.448 7.488 -0.040 RESID 44 (W): N 124.515 124.515 124.797 -0.282 RESID 44 (W): HA 5.530 5.530 5.213 0.317 RESID 44 (W): C 174.637 174.637 176.150 -1.513 RESID 44 (W): CA 53.242 53.242 54.874 -1.632 RESID 44 (W): CB 32.245 32.245 31.392 0.853 RESID 44 (W): H 9.259 9.259 9.089 0.170 RESID 45 (R): N 122.961 122.961 126.356 -3.395 RESID 45 (R): HA 4.725 4.725 4.898 -0.173 RESID 45 (R): C 175.760 175.760 175.288 0.472 RESID 45 (R): CA 55.069 55.069 56.447 -1.379 RESID 45 (R): CB 32.295 32.295 30.528 1.767 RESID 45 (R): H 8.893 8.893 9.211 -0.318 RESID 46 (V): N 119.847 119.847 117.489 2.358 RESID 46 (V): HA 5.397 5.397 5.185 0.212 RESID 46 (V): C 172.878 172.878 173.663 -0.785 RESID 46 (V): CA 58.437 58.437 58.712 -0.275 RESID 46 (V): CB 36.644 36.644 36.183 0.461 RESID 46 (V): H 8.842 8.842 8.941 -0.099 RESID 47 (Q): N 118.413 118.413 119.912 -1.499 RESID 47 (Q): HA 5.676 5.676 5.247 0.429 RESID 47 (Q): C 176.056 176.056 175.199 0.857 RESID 47 (Q): CA 53.359 53.359 53.967 -0.608 RESID 47 (Q): CB 34.650 34.650 32.950 1.700 RESID 47 (Q): H 8.946 8.946 8.603 0.343 RESID 48 (D): N 125.868 125.868 126.477 -0.609 RESID 48 (D): HA 5.055 5.055 4.900 0.155 RESID 48 (D): C 178.107 178.107 176.680 1.427 RESID 48 (D): CA 52.421 52.421 54.306 -1.885 RESID 48 (D): CB 42.920 42.920 42.281 0.639 RESID 48 (D): H 9.215 9.215 8.988 0.227 RESID 49 (R): N 117.439 117.439 117.848 -0.409 RESID 49 (R): HA 4.188 4.188 4.295 -0.107 RESID 49 (R): C 176.658 176.658 175.520 1.138 RESID 49 (R): CA 57.315 57.315 57.197 0.118 RESID 49 (R): CB 29.160 29.160 29.362 -0.202 RESID 49 (R): H 8.927 8.927 8.666 0.261 RESID 50 (N): N 117.432 117.432 117.571 -0.139 RESID 50 (N): HA 4.884 4.884 4.786 0.098 RESID 50 (N): CA 52.473 52.473 53.450 -0.977 RESID 50 (N): CB 39.704 39.704 39.820 -0.116 RESID 50 (N): H 8.297 8.297 8.310 -0.013 RESID 51 (G): N 107.556 107.556 107.033 0.523 RESID 51 (G): CA 45.298 45.298 44.658 0.640 RESID 51 (G): H 8.134 8.134 8.015 0.119 RESID 52 (H): N 121.945 121.945 117.745 4.200 RESID 52 (H): HA 4.801 4.801 4.849 -0.048 RESID 52 (H): C 173.644 173.644 173.665 -0.021 RESID 52 (H): CA 55.069 55.069 54.838 0.231 RESID 52 (H): CB 28.766 28.766 31.610 -2.844 RESID 52 (H): H 8.628 8.628 8.077 0.551 RESID 53 (E): N 120.372 120.372 124.223 -3.851 RESID 53 (E): HA 5.797 5.797 5.359 0.438 RESID 53 (E): C 176.136 176.136 175.765 0.371 RESID 53 (E): CA 53.866 53.866 55.479 -1.613 RESID 53 (E): CB 34.059 34.059 31.798 2.261 RESID 53 (E): H 8.742 8.742 8.803 -0.061 RESID 54 (G): N 105.868 105.868 108.427 -2.559 RESID 54 (G): CA 45.240 45.240 45.242 -0.002 RESID 54 (G): H 8.456 8.456 8.906 -0.450 RESID 55 (Y): N 119.076 119.076 118.864 0.212 RESID 55 (Y): HA 5.340 5.340 5.199 0.141 RESID 55 (Y): C 176.152 176.152 175.776 0.376 RESID 55 (Y): CA 58.838 58.838 58.147 0.691 RESID 55 (Y): CB 40.715 40.715 40.267 0.448 RESID 55 (Y): H 8.862 8.862 8.210 0.652 RESID 56 (V): N 112.136 112.136 115.965 -3.829 RESID 56 (V): HA 4.831 4.831 4.576 0.255 RESID 56 (V): C 172.084 172.084 173.529 -1.445 RESID 56 (V): CA 57.466 57.466 57.573 -0.107 RESID 56 (V): CB 33.363 33.363 34.401 -1.038 RESID 56 (V): H 9.177 9.177 8.942 0.235 RESID 57 (P): HA 3.815 3.815 4.626 -0.811 RESID 57 (P): CA 61.271 61.271 62.324 -1.053 RESID 57 (P): CB 30.548 30.548 32.027 -1.479 RESID 58 (S): N 122.141 122.141 119.564 2.577 RESID 58 (S): HA 2.809 2.809 3.738 -0.929 RESID 58 (S): C 176.101 176.101 175.704 0.397 RESID 58 (S): CA 60.150 60.150 59.562 0.588 RESID 58 (S): CB 60.053 60.053 61.963 -1.910 RESID 58 (S): H 7.825 7.825 7.984 -0.159 RESID 59 (S): N 114.671 114.671 117.132 -2.461 RESID 59 (S): HA 4.116 4.116 4.119 -0.003 RESID 59 (S): CA 59.400 59.400 60.847 -1.447 RESID 59 (S): CB 62.527 62.527 62.480 0.047 RESID 59 (S): H 7.771 7.771 8.617 -0.846 RESID 60 (Y): N 122.029 122.029 118.848 3.181 RESID 60 (Y): HA 4.512 4.512 4.829 -0.317 RESID 60 (Y): C 174.036 174.036 173.895 0.141 RESID 60 (Y): CA 57.796 57.796 56.850 0.946 RESID 60 (Y): CB 37.427 37.427 38.813 -1.386 RESID 60 (Y): H 7.609 7.609 7.459 0.150 RESID 61 (L): N 119.136 119.136 120.108 -0.972 RESID 61 (L): HA 5.403 5.403 5.441 -0.038 RESID 61 (L): C 175.794 175.794 175.418 0.376 RESID 61 (L): CA 53.465 53.465 53.639 -0.173 RESID 61 (L): CB 46.585 46.585 46.412 0.173 RESID 61 (L): H 7.307 7.307 7.744 -0.437 RESID 62 (V): N 116.156 116.156 122.578 -6.422 RESID 62 (V): HA 4.630 4.630 4.491 0.139 RESID 62 (V): C 174.165 174.165 174.921 -0.756 RESID 62 (V): CA 59.640 59.640 58.948 0.692 RESID 62 (V): CB 35.663 35.663 36.101 -0.438 RESID 62 (V): H 8.635 8.635 8.895 -0.260 RESID 63 (E): N 124.844 124.844 128.694 -3.850 RESID 63 (E): HA 4.418 4.418 4.368 0.050 RESID 63 (E): C 176.234 176.234 176.160 0.074 RESID 63 (E): CA 57.475 57.475 57.468 0.007 RESID 63 (E): CB 30.049 30.049 29.821 0.228 RESID 63 (E): H 8.884 8.884 8.878 0.006 RESID 64 (K): N 125.773 125.773 128.476 -2.703 RESID 64 (K): HA 4.179 4.179 4.263 -0.084 RESID 64 (K): C 176.038 176.038 175.076 0.962 RESID 64 (K): CA 56.803 56.803 56.400 0.403 RESID 64 (K): CB 33.578 33.578 31.591 1.987 RESID 64 (K): H 8.496 8.496 8.839 -0.343 RESID 65 (S): N 121.732 121.732 122.388 -0.656 RESID 65 (S): HA 4.789 4.789 4.807 -0.018 RESID 65 (S): C 172.796 172.796 172.388 0.408 RESID 65 (S): CA 56.112 56.112 57.202 -1.090 RESID 65 (S): CB 63.169 63.169 63.698 -0.529 RESID 65 (S): H 8.620 8.620 8.057 0.563 N HA C CA CB H RESID 3 (L): -3.401 -0.300 1.361 0.308 -1.569 0.370 RESID 4 (G): -3.196 ----- -0.162 -0.179 ----- -0.074 RESID 5 (S): -0.412 -0.040 -0.421 0.091 -1.600 0.401 RESID 6 (P): ----- 0.072 ----- -0.473 -0.479 ----- RESID 7 (E): 2.704 0.261 -0.451 -1.329 1.181 -0.174 RESID 8 (E): 4.510 -0.134 ----- -1.285 -0.404 -0.356 RESID 9 (T): 5.453 -0.231 0.279 0.499 -2.093 0.782 RESID 10 (V): 4.353 -0.049 1.006 1.097 -1.579 -0.202 RESID 11 (V): 0.559 -0.137 -1.464 -2.249 -0.529 0.251 RESID 12 (I): -1.616 -0.048 0.351 -0.606 0.974 0.501 RESID 13 (A): -3.809 -0.037 ----- -0.178 -0.038 -0.803 RESID 14 (L): 2.711 -0.265 -0.833 -0.620 1.322 0.843 RESID 15 (Y): -4.703 0.031 -0.569 -2.789 0.414 -0.708 RESID 16 (D): -4.248 -0.214 0.860 -0.096 -0.810 -0.280 RESID 17 (Y): -4.412 0.390 -0.528 -0.310 1.419 0.955 RESID 18 (Q): 1.924 0.214 0.049 -0.475 -2.352 0.493 RESID 19 (T): -1.305 0.096 ----- -0.898 -0.850 -0.122 RESID 20 (N): 0.843 0.123 ----- -1.471 0.913 0.128 RESID 21 (D): 3.831 -0.254 1.294 0.268 -0.141 0.603 RESID 22 (P): ----- 0.174 ----- 0.096 -0.344 ----- RESID 23 (Q): -1.640 0.353 ----- -2.062 0.656 0.303 RESID 24 (E): 3.861 0.423 -0.866 -0.116 1.526 0.257 RESID 25 (L): 1.352 -0.249 ----- 0.003 0.704 -1.276 RESID 26 (A): 3.453 -0.101 ----- 0.869 -1.852 -0.399 RESID 27 (L): -3.648 0.377 ----- -1.039 0.978 0.703 RESID 28 (R): 3.725 0.255 -0.335 -0.192 -1.263 0.020 RESID 29 (R): -0.423 -0.593 -0.357 0.282 -0.267 0.171 RESID 30 (N): -2.687 -0.140 ----- 1.352 -0.722 0.452 RESID 31 (E): 4.565 -0.207 ----- 1.405 -4.028 0.361 RESID 32 (E): -1.333 -0.252 0.409 -0.231 -0.990 -0.398 RESID 33 (Y): -0.505 -0.353 -1.124 -0.570 -0.284 0.272 RESID 34 (C): -3.544 0.450 0.323 -1.602 1.861 0.002 RESID 35 (L): 1.277 0.178 ----- -0.624 0.991 0.589 RESID 36 (L): -0.281 0.014 0.410 -0.566 -0.837 -0.120 RESID 37 (D): -5.045 -0.075 1.252 0.607 -0.375 -0.474 RESID 38 (S): 5.739 0.123 0.613 -0.341 -1.541 0.551 RESID 39 (S): -1.382 -0.317 0.815 2.316 -0.701 0.214 RESID 40 (E): 4.983 0.204 0.714 -0.839 -2.649 1.351 RESID 41 (I): -5.499 0.530 1.902 0.243 0.005 -0.588 RESID 42 (H): -1.980 -0.009 -0.225 -1.351 1.119 0.207 RESID 43 (W): 6.878 0.167 0.371 -0.349 1.019 -0.040 RESID 44 (W): -0.282 0.317 -1.513 -1.632 0.853 0.170 RESID 45 (R): -3.395 -0.173 0.472 -1.379 1.767 -0.318 RESID 46 (V): 2.358 0.212 -0.785 -0.275 0.461 -0.099 RESID 47 (Q): -1.499 0.429 0.857 -0.608 1.700 0.343 RESID 48 (D): -0.609 0.155 1.427 -1.885 0.639 0.227 RESID 49 (R): -0.409 -0.107 1.138 0.118 -0.202 0.261 RESID 50 (N): -0.139 0.098 ----- -0.977 -0.116 -0.013 RESID 51 (G): 0.523 ----- ----- 0.640 ----- 0.119 RESID 52 (H): 4.200 -0.048 -0.021 0.231 -2.844 0.551 RESID 53 (E): -3.851 0.438 0.371 -1.613 2.261 -0.061 RESID 54 (G): -2.559 ----- ----- -0.002 ----- -0.450 RESID 55 (Y): 0.212 0.141 0.376 0.691 0.448 0.652 RESID 56 (V): -3.829 0.255 -1.445 -0.107 -1.038 0.235 RESID 57 (P): ----- -0.811 ----- -1.053 -1.479 ----- RESID 58 (S): 2.577 -0.929 0.397 0.588 -1.910 -0.159 RESID 59 (S): -2.461 -0.003 ----- -1.447 0.047 -0.846 RESID 60 (Y): 3.181 -0.317 0.141 0.946 -1.386 0.150 RESID 61 (L): -0.972 -0.038 0.376 -0.173 0.173 -0.437 RESID 62 (V): -6.422 0.139 -0.756 0.692 -0.438 -0.260 RESID 63 (E): -3.850 0.050 0.074 0.007 0.228 0.006 RESID 64 (K): -2.703 -0.084 0.962 0.403 1.987 -0.343 RESID 65 (S): -0.656 -0.018 0.408 -1.090 -0.529 0.563 DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 60 Average Difference: 0.216 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 67 Average Difference: 0.016 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.823 ppm Count: 45 Average Difference: -0.159 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 64 Average Difference: 0.334 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 61 Average Difference: 0.194 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 60 Average Difference: -0.084 +/- 0.479 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.654 -0.200 RESID 2 (P): CA 62.989 62.989 62.807 0.182 RESID 2 (P): CB 32.198 32.198 31.960 0.238 RESID 3 (L): N 122.257 122.257 126.439 -4.182 RESID 3 (L): HA 4.306 4.306 4.399 -0.093 RESID 3 (L): C 177.896 177.896 177.687 0.209 RESID 3 (L): CA 55.428 55.428 55.099 0.329 RESID 3 (L): CB 41.933 41.933 42.339 -0.406 RESID 3 (L): H 8.577 8.577 8.450 0.127 RESID 4 (G): N 110.428 110.428 109.261 1.167 RESID 4 (G): C 173.937 173.937 173.561 0.376 RESID 4 (G): CA 45.110 45.110 44.682 0.428 RESID 4 (G): H 8.556 8.556 8.463 0.093 RESID 5 (S): N 117.126 117.126 117.618 -0.492 RESID 5 (S): HA 4.763 4.763 4.883 -0.120 RESID 5 (S): C 172.943 172.943 172.989 -0.046 RESID 5 (S): CA 56.352 56.352 55.288 1.064 RESID 5 (S): CB 63.008 63.008 64.153 -1.145 RESID 5 (S): H 8.045 8.045 8.034 0.011 RESID 6 (P): HA 4.454 4.454 4.499 -0.045 RESID 6 (P): CA 63.333 63.333 63.171 0.162 RESID 6 (P): CB 31.786 31.786 29.609 2.177 RESID 7 (E): N 119.707 119.707 119.527 0.180 RESID 7 (E): HA 4.255 4.255 4.689 -0.434 RESID 7 (E): C 176.152 176.152 176.555 -0.403 RESID 7 (E): CA 56.244 56.244 55.129 1.115 RESID 7 (E): CB 29.729 29.729 30.108 -0.379 RESID 7 (E): H 8.362 8.362 8.343 0.019 RESID 8 (E): N 121.201 121.201 124.057 -2.856 RESID 8 (E): HA 4.293 4.293 4.568 -0.275 RESID 8 (E): CA 56.216 56.216 56.764 -0.548 RESID 8 (E): CB 30.152 30.152 30.878 -0.726 RESID 8 (E): H 8.204 8.204 8.747 -0.543 RESID 9 (T): N 120.092 120.092 116.503 3.589 RESID 9 (T): HA 4.382 4.382 4.639 -0.257 RESID 9 (T): C 172.862 172.862 172.642 0.220 RESID 9 (T): CA 62.473 62.473 62.212 0.261 RESID 9 (T): CB 69.635 69.635 72.074 -2.439 RESID 9 (T): H 8.721 8.721 7.830 0.891 RESID 10 (V): N 128.029 128.029 122.405 5.624 RESID 10 (V): HA 4.788 4.788 4.817 -0.029 RESID 10 (V): C 175.761 175.761 174.900 0.861 RESID 10 (V): CA 61.658 61.658 60.608 1.050 RESID 10 (V): CB 32.897 32.897 34.592 -1.695 RESID 10 (V): H 8.686 8.686 8.809 -0.123 RESID 11 (V): N 119.001 119.001 117.896 1.105 RESID 11 (V): HA 5.253 5.253 5.102 0.151 RESID 11 (V): C 173.464 173.464 174.945 -1.481 RESID 11 (V): CA 57.635 57.635 60.298 -2.663 RESID 11 (V): CB 35.021 35.021 35.367 -0.346 RESID 11 (V): H 9.205 9.205 8.904 0.301 RESID 12 (I): N 121.019 121.019 123.309 -2.290 RESID 12 (I): HA 5.075 5.075 5.055 0.020 RESID 12 (I): C 176.267 176.267 175.980 0.287 RESID 12 (I): CA 58.517 58.517 59.300 -0.783 RESID 12 (I): CB 40.875 40.875 39.721 1.154 RESID 12 (I): H 9.408 9.408 8.957 0.451 RESID 13 (A): N 125.370 125.370 129.325 -3.955 RESID 13 (A): HA 4.997 4.997 5.008 -0.011 RESID 13 (A): CA 51.284 51.284 51.413 -0.129 RESID 13 (A): CB 20.026 20.026 20.066 -0.040 RESID 13 (A): H 8.174 8.174 8.896 -0.722 RESID 14 (L): N 126.292 126.292 123.194 3.098 RESID 14 (L): HA 3.891 3.891 4.188 -0.297 RESID 14 (L): C 175.664 175.664 176.308 -0.644 RESID 14 (L): CA 55.631 55.631 55.989 -0.358 RESID 14 (L): CB 43.662 43.662 42.398 1.264 RESID 14 (L): H 9.409 9.409 8.278 1.131 RESID 15 (Y): N 110.511 110.511 114.317 -3.806 RESID 15 (Y): HA 4.729 4.729 4.762 -0.033 RESID 15 (Y): C 173.709 173.709 174.131 -0.422 RESID 15 (Y): CA 53.305 53.305 55.967 -2.662 RESID 15 (Y): CB 42.243 42.243 42.417 -0.174 RESID 15 (Y): H 6.906 6.906 7.643 -0.737 RESID 16 (D): N 117.114 117.114 120.945 -3.831 RESID 16 (D): HA 4.438 4.438 4.703 -0.265 RESID 16 (D): C 175.990 175.990 175.559 0.431 RESID 16 (D): CA 54.348 54.348 54.561 -0.213 RESID 16 (D): CB 39.512 39.512 39.466 0.046 RESID 16 (D): H 8.282 8.282 8.737 -0.455 RESID 17 (Y): N 121.848 121.848 124.606 -2.758 RESID 17 (Y): HA 4.915 4.915 4.252 0.663 RESID 17 (Y): C 173.775 173.775 174.578 -0.803 RESID 17 (Y): CA 57.555 57.555 58.702 -1.147 RESID 17 (Y): CB 42.072 42.072 39.588 2.484 RESID 17 (Y): H 8.722 8.722 8.044 0.678 RESID 18 (Q): N 126.102 126.102 125.079 1.023 RESID 18 (Q): HA 4.512 4.512 4.305 0.207 RESID 18 (Q): C 173.896 173.896 173.721 0.175 RESID 18 (Q): CA 54.011 54.011 54.287 -0.276 RESID 18 (Q): CB 29.729 29.729 31.918 -2.189 RESID 18 (Q): H 7.966 7.966 7.751 0.215 RESID 19 (T): N 114.963 114.963 115.913 -0.950 RESID 19 (T): HA 4.333 4.333 4.249 0.084 RESID 19 (T): CA 59.704 59.704 60.837 -1.133 RESID 19 (T): CB 68.914 68.914 69.848 -0.934 RESID 19 (T): H 7.959 7.959 8.014 -0.055 RESID 20 (N): N 121.557 121.557 121.512 0.045 RESID 20 (N): HA 4.909 4.909 4.731 0.178 RESID 20 (N): CA 52.183 52.183 53.725 -1.542 RESID 20 (N): CB 39.673 39.673 39.159 0.514 RESID 20 (N): H 8.707 8.707 8.626 0.081 RESID 21 (D): N 124.744 124.744 119.547 5.197 RESID 21 (D): HA 4.859 4.859 5.052 -0.193 RESID 21 (D): C 176.104 176.104 175.068 1.036 RESID 21 (D): CA 51.806 51.806 51.879 -0.073 RESID 21 (D): CB 42.907 42.907 43.142 -0.235 RESID 21 (D): H 8.337 8.337 7.688 0.649 RESID 22 (P): HA 4.498 4.498 4.315 0.183 RESID 22 (P): CA 64.412 64.412 64.202 0.210 RESID 22 (P): CB 32.198 32.198 32.346 -0.148 RESID 23 (Q): N 116.081 116.081 118.028 -1.947 RESID 23 (Q): HA 4.564 4.564 4.185 0.379 RESID 23 (Q): CA 55.894 55.894 57.611 -1.717 RESID 23 (Q): CB 29.403 29.403 28.772 0.631 RESID 23 (Q): H 8.906 8.906 8.560 0.346 RESID 24 (E): N 120.362 120.362 116.370 3.992 RESID 24 (E): HA 5.357 5.357 4.917 0.440 RESID 24 (E): C 174.507 174.507 175.332 -0.825 RESID 24 (E): CA 55.002 55.002 55.189 -0.187 RESID 24 (E): CB 33.242 33.242 31.755 1.487 RESID 24 (E): H 7.892 7.892 7.631 0.261 RESID 25 (L): N 121.981 121.981 120.365 1.616 RESID 25 (L): HA 4.397 4.397 4.659 -0.262 RESID 25 (L): CA 53.209 53.209 53.141 0.068 RESID 25 (L): CB 45.446 45.446 44.873 0.572 RESID 25 (L): H 7.556 7.556 8.867 -1.311 RESID 26 (A): N 124.532 124.532 121.291 3.241 RESID 26 (A): HA 4.579 4.579 4.597 -0.018 RESID 26 (A): CA 51.605 51.605 50.834 0.771 RESID 26 (A): CB 19.224 19.224 20.831 -1.607 RESID 26 (A): H 7.822 7.822 8.164 -0.342 RESID 27 (L): N 116.990 116.990 120.883 -3.893 RESID 27 (L): HA 5.016 5.016 4.502 0.514 RESID 27 (L): CA 52.773 52.773 53.892 -1.119 RESID 27 (L): CB 45.090 45.090 44.669 0.422 RESID 27 (L): H 8.665 8.665 8.082 0.583 RESID 28 (R): N 123.396 123.396 120.718 2.678 RESID 28 (R): HA 4.977 4.977 4.700 0.277 RESID 28 (R): C 174.617 174.617 174.949 -0.332 RESID 28 (R): CA 53.546 53.546 54.263 -0.717 RESID 28 (R): CB 32.304 32.304 33.579 -1.275 RESID 28 (R): H 8.317 8.317 8.552 -0.235 RESID 29 (R): N 123.761 123.761 125.393 -1.632 RESID 29 (R): HA 3.355 3.355 3.927 -0.572 RESID 29 (R): C 176.348 176.348 176.685 -0.337 RESID 29 (R): CA 57.956 57.956 57.624 0.332 RESID 29 (R): CB 30.210 30.210 30.488 -0.278 RESID 29 (R): H 8.893 8.893 8.780 0.113 RESID 30 (N): N 117.450 117.450 120.167 -2.717 RESID 30 (N): HA 4.222 4.222 4.351 -0.129 RESID 30 (N): CA 55.647 55.647 54.453 1.194 RESID 30 (N): CB 37.437 37.437 38.140 -0.703 RESID 30 (N): H 9.223 9.223 8.700 0.523 RESID 31 (E): N 122.520 122.520 117.879 4.641 RESID 31 (E): HA 4.394 4.394 4.579 -0.185 RESID 31 (E): CA 56.585 56.585 55.116 1.469 RESID 31 (E): CB 29.606 29.606 33.731 -4.125 RESID 31 (E): H 8.396 8.396 8.160 0.236 RESID 32 (E): N 118.984 118.984 119.322 -0.338 RESID 32 (E): HA 5.023 5.023 5.365 -0.342 RESID 32 (E): C 175.566 175.566 175.111 0.455 RESID 32 (E): CA 54.853 54.853 55.022 -0.169 RESID 32 (E): CB 31.733 31.733 32.899 -1.166 RESID 32 (E): H 7.914 7.914 8.360 -0.446 RESID 33 (Y): N 118.809 118.809 118.764 0.045 RESID 33 (Y): HA 4.674 4.674 4.966 -0.292 RESID 33 (Y): C 174.198 174.198 175.446 -1.248 RESID 33 (Y): CA 56.432 56.432 57.070 -0.638 RESID 33 (Y): CB 41.998 41.998 42.535 -0.537 RESID 33 (Y): H 9.329 9.329 8.918 0.411 RESID 34 (C): N 119.825 119.825 124.185 -4.360 RESID 34 (C): HA 4.940 4.940 4.476 0.464 RESID 34 (C): C 174.931 174.931 174.318 0.613 RESID 34 (C): CA 57.934 57.934 60.736 -2.802 RESID 34 (C): CB 28.335 28.335 27.666 0.669 RESID 34 (C): H 9.087 9.087 8.977 0.110 RESID 35 (L): N 128.148 128.148 128.492 -0.344 RESID 35 (L): HA 4.321 4.321 4.139 0.182 RESID 35 (L): CA 55.429 55.429 56.121 -0.692 RESID 35 (L): CB 42.920 42.920 41.931 0.989 RESID 35 (L): H 8.936 8.936 8.398 0.538 RESID 36 (L): N 126.934 126.934 125.377 1.557 RESID 36 (L): HA 4.532 4.532 4.706 -0.174 RESID 36 (L): C 177.391 177.391 177.206 0.185 RESID 36 (L): CA 55.300 55.300 54.995 0.305 RESID 36 (L): CB 42.714 42.714 43.535 -0.821 RESID 36 (L): H 8.853 8.853 8.834 0.019 RESID 37 (D): N 115.232 115.232 120.154 -4.922 RESID 37 (D): HA 4.750 4.750 4.828 -0.078 RESID 37 (D): C 175.028 175.028 173.763 1.265 RESID 37 (D): CA 54.452 54.452 53.576 0.876 RESID 37 (D): CB 43.405 43.405 43.974 -0.569 RESID 37 (D): H 7.532 7.532 7.943 -0.411 RESID 38 (S): N 123.573 123.573 117.668 5.905 RESID 38 (S): HA 4.063 4.063 3.772 0.291 RESID 38 (S): C 173.969 173.969 173.420 0.549 RESID 38 (S): CA 56.644 56.644 56.988 -0.344 RESID 38 (S): CB 62.046 62.046 63.741 -1.695 RESID 38 (S): H 8.947 8.947 8.397 0.550 RESID 39 (S): N 118.573 118.573 120.037 -1.464 RESID 39 (S): HA 4.063 4.063 4.409 -0.346 RESID 39 (S): C 175.322 175.322 174.021 1.301 RESID 39 (S): CA 61.512 61.512 59.891 1.621 RESID 39 (S): CB 63.154 63.154 63.786 -0.632 RESID 39 (S): H 8.554 8.554 8.305 0.249 RESID 40 (E): N 124.126 124.126 119.318 4.808 RESID 40 (E): HA 4.706 4.706 4.395 0.311 RESID 40 (E): C 176.625 176.625 175.864 0.761 RESID 40 (E): CA 55.230 55.230 55.812 -0.582 RESID 40 (E): CB 29.889 29.889 32.235 -2.346 RESID 40 (E): H 8.791 8.791 7.390 1.401 RESID 41 (I): N 117.418 117.418 122.692 -5.274 RESID 41 (I): HA 4.008 4.008 3.398 0.610 RESID 41 (I): C 178.417 178.417 176.393 2.024 RESID 41 (I): CA 64.291 64.291 63.814 0.477 RESID 41 (I): CB 38.069 38.069 37.969 0.100 RESID 41 (I): H 8.193 8.193 8.536 -0.343 RESID 42 (H): N 116.423 116.423 117.920 -1.497 RESID 42 (H): HA 4.363 4.363 4.396 -0.033 RESID 42 (H): C 175.419 175.419 175.907 -0.488 RESID 42 (H): CA 57.635 57.635 57.943 -0.308 RESID 42 (H): CB 30.931 30.931 29.660 1.271 RESID 42 (H): H 8.647 8.647 7.846 0.801 RESID 43 (W): N 121.017 121.017 114.389 6.628 RESID 43 (W): HA 5.171 5.171 5.005 0.166 RESID 43 (W): C 174.198 174.198 173.658 0.540 RESID 43 (W): CA 55.711 55.711 56.186 -0.475 RESID 43 (W): CB 31.733 31.733 30.716 1.017 RESID 43 (W): H 7.448 7.448 7.469 -0.021 RESID 44 (W): N 124.515 124.515 124.948 -0.433 RESID 44 (W): HA 5.530 5.530 5.199 0.331 RESID 44 (W): C 174.637 174.637 176.035 -1.398 RESID 44 (W): CA 53.242 53.242 54.932 -1.690 RESID 44 (W): CB 32.245 32.245 31.530 0.715 RESID 44 (W): H 9.259 9.259 9.092 0.167 RESID 45 (R): N 122.961 122.961 125.696 -2.735 RESID 45 (R): HA 4.725 4.725 4.906 -0.181 RESID 45 (R): C 175.760 175.760 175.471 0.289 RESID 45 (R): CA 55.069 55.069 56.536 -1.467 RESID 45 (R): CB 32.295 32.295 30.872 1.423 RESID 45 (R): H 8.893 8.893 9.052 -0.159 RESID 46 (V): N 119.847 119.847 117.969 1.878 RESID 46 (V): HA 5.397 5.397 5.173 0.224 RESID 46 (V): C 172.878 172.878 173.563 -0.685 RESID 46 (V): CA 58.437 58.437 59.285 -0.848 RESID 46 (V): CB 36.644 36.644 36.412 0.232 RESID 46 (V): H 8.842 8.842 8.888 -0.046 RESID 47 (Q): N 118.413 118.413 119.357 -0.944 RESID 47 (Q): HA 5.676 5.676 5.304 0.372 RESID 47 (Q): C 176.056 176.056 175.109 0.947 RESID 47 (Q): CA 53.359 53.359 54.064 -0.705 RESID 47 (Q): CB 34.650 34.650 33.097 1.553 RESID 47 (Q): H 8.946 8.946 8.592 0.354 RESID 48 (D): N 125.868 125.868 126.258 -0.390 RESID 48 (D): HA 5.055 5.055 4.913 0.142 RESID 48 (D): C 178.107 178.107 176.699 1.408 RESID 48 (D): CA 52.421 52.421 54.366 -1.945 RESID 48 (D): CB 42.920 42.920 42.312 0.608 RESID 48 (D): H 9.215 9.215 8.903 0.312 RESID 49 (R): N 117.439 117.439 117.688 -0.249 RESID 49 (R): HA 4.188 4.188 4.378 -0.190 RESID 49 (R): C 176.658 176.658 175.991 0.667 RESID 49 (R): CA 57.315 57.315 57.038 0.277 RESID 49 (R): CB 29.160 29.160 29.553 -0.393 RESID 49 (R): H 8.927 8.927 8.679 0.248 RESID 50 (N): N 117.432 117.432 117.322 0.110 RESID 50 (N): HA 4.884 4.884 4.813 0.071 RESID 50 (N): CA 52.473 52.473 53.467 -0.994 RESID 50 (N): CB 39.704 39.704 39.503 0.201 RESID 50 (N): H 8.297 8.297 8.383 -0.086 RESID 51 (G): N 107.556 107.556 107.157 0.399 RESID 51 (G): CA 45.298 45.298 44.657 0.641 RESID 51 (G): H 8.134 8.134 8.011 0.123 RESID 52 (H): N 121.945 121.945 118.512 3.433 RESID 52 (H): HA 4.801 4.801 4.882 -0.081 RESID 52 (H): C 173.644 173.644 173.559 0.085 RESID 52 (H): CA 55.069 55.069 55.210 -0.141 RESID 52 (H): CB 28.766 28.766 31.705 -2.939 RESID 52 (H): H 8.628 8.628 8.119 0.509 RESID 53 (E): N 120.372 120.372 124.263 -3.891 RESID 53 (E): HA 5.797 5.797 5.352 0.445 RESID 53 (E): C 176.136 176.136 175.500 0.636 RESID 53 (E): CA 53.866 53.866 55.227 -1.361 RESID 53 (E): CB 34.059 34.059 32.418 1.641 RESID 53 (E): H 8.742 8.742 8.850 -0.108 RESID 54 (G): N 105.868 105.868 108.894 -3.026 RESID 54 (G): CA 45.240 45.240 45.120 0.120 RESID 54 (G): H 8.456 8.456 8.849 -0.393 RESID 55 (Y): N 119.076 119.076 118.630 0.446 RESID 55 (Y): HA 5.340 5.340 5.285 0.055 RESID 55 (Y): C 176.152 176.152 175.740 0.412 RESID 55 (Y): CA 58.838 58.838 57.788 1.050 RESID 55 (Y): CB 40.715 40.715 40.764 -0.049 RESID 55 (Y): H 8.862 8.862 8.307 0.555 RESID 56 (V): N 112.136 112.136 115.441 -3.305 RESID 56 (V): HA 4.831 4.831 4.588 0.243 RESID 56 (V): C 172.084 172.084 173.446 -1.362 RESID 56 (V): CA 57.466 57.466 57.755 -0.289 RESID 56 (V): CB 33.363 33.363 34.545 -1.182 RESID 56 (V): H 9.177 9.177 8.972 0.205 RESID 57 (P): HA 3.815 3.815 4.603 -0.788 RESID 57 (P): CA 61.271 61.271 62.365 -1.095 RESID 57 (P): CB 30.548 30.548 32.070 -1.522 RESID 58 (S): N 122.141 122.141 119.830 2.311 RESID 58 (S): HA 2.809 2.809 3.678 -0.869 RESID 58 (S): C 176.101 176.101 175.877 0.224 RESID 58 (S): CA 60.150 60.150 60.134 0.016 RESID 58 (S): CB 60.053 60.053 61.599 -1.546 RESID 58 (S): H 7.825 7.825 8.041 -0.216 RESID 59 (S): N 114.671 114.671 116.420 -1.749 RESID 59 (S): HA 4.116 4.116 4.107 0.009 RESID 59 (S): CA 59.400 59.400 60.438 -1.038 RESID 59 (S): CB 62.527 62.527 62.753 -0.226 RESID 59 (S): H 7.771 7.771 8.523 -0.752 RESID 60 (Y): N 122.029 122.029 118.126 3.903 RESID 60 (Y): HA 4.512 4.512 4.812 -0.300 RESID 60 (Y): C 174.036 174.036 173.956 0.080 RESID 60 (Y): CA 57.796 57.796 56.671 1.125 RESID 60 (Y): CB 37.427 37.427 39.102 -1.675 RESID 60 (Y): H 7.609 7.609 7.536 0.073 RESID 61 (L): N 119.136 119.136 120.421 -1.285 RESID 61 (L): HA 5.403 5.403 5.432 -0.029 RESID 61 (L): C 175.794 175.794 175.908 -0.114 RESID 61 (L): CA 53.465 53.465 53.693 -0.228 RESID 61 (L): CB 46.585 46.585 46.560 0.025 RESID 61 (L): H 7.307 7.307 7.792 -0.485 RESID 62 (V): N 116.156 116.156 122.840 -6.684 RESID 62 (V): HA 4.630 4.630 4.389 0.241 RESID 62 (V): C 174.165 174.165 175.425 -1.260 RESID 62 (V): CA 59.640 59.640 60.561 -0.921 RESID 62 (V): CB 35.663 35.663 35.050 0.613 RESID 62 (V): H 8.635 8.635 8.951 -0.316 RESID 63 (E): N 124.844 124.844 128.398 -3.554 RESID 63 (E): HA 4.418 4.418 4.327 0.091 RESID 63 (E): C 176.234 176.234 176.299 -0.065 RESID 63 (E): CA 57.475 57.475 57.445 0.030 RESID 63 (E): CB 30.049 30.049 29.859 0.190 RESID 63 (E): H 8.884 8.884 8.916 -0.032 RESID 64 (K): N 125.773 125.773 128.586 -2.813 RESID 64 (K): HA 4.179 4.179 4.260 -0.081 RESID 64 (K): C 176.038 176.038 175.839 0.199 RESID 64 (K): CA 56.803 56.803 56.244 0.559 RESID 64 (K): CB 33.578 33.578 32.014 1.564 RESID 64 (K): H 8.496 8.496 8.518 -0.022 RESID 65 (S): N 121.732 121.732 121.924 -0.192 RESID 65 (S): HA 4.789 4.789 4.797 -0.008 RESID 65 (S): C 172.796 172.796 173.271 -0.475 RESID 65 (S): CA 56.112 56.112 56.353 -0.241 RESID 65 (S): CB 63.169 63.169 64.065 -0.896 RESID 65 (S): H 8.620 8.620 8.077 0.543 N HA C CA CB H RESID 3 (L): -4.182 -0.093 0.209 0.329 -0.406 0.127 RESID 4 (G): 1.167 ----- 0.376 0.428 ----- 0.093 RESID 5 (S): -0.492 -0.120 -0.046 1.064 -1.145 0.011 RESID 6 (P): ----- -0.045 ----- 0.162 2.177 ----- RESID 7 (E): 0.180 -0.434 -0.403 1.115 -0.379 0.019 RESID 8 (E): -2.856 -0.275 ----- -0.548 -0.726 -0.543 RESID 9 (T): 3.589 -0.257 0.220 0.261 -2.439 0.891 RESID 10 (V): 5.624 -0.029 0.861 1.050 -1.695 -0.123 RESID 11 (V): 1.105 0.151 -1.481 -2.663 -0.346 0.301 RESID 12 (I): -2.290 0.020 0.287 -0.783 1.154 0.451 RESID 13 (A): -3.955 -0.011 ----- -0.129 -0.040 -0.722 RESID 14 (L): 3.098 -0.297 -0.644 -0.358 1.264 1.131 RESID 15 (Y): -3.806 -0.033 -0.422 -2.662 -0.174 -0.737 RESID 16 (D): -3.831 -0.265 0.431 -0.213 0.046 -0.455 RESID 17 (Y): -2.758 0.663 -0.803 -1.147 2.484 0.678 RESID 18 (Q): 1.023 0.207 0.175 -0.276 -2.189 0.215 RESID 19 (T): -0.950 0.084 ----- -1.133 -0.934 -0.055 RESID 20 (N): 0.045 0.178 ----- -1.542 0.514 0.081 RESID 21 (D): 5.197 -0.193 1.036 -0.073 -0.235 0.649 RESID 22 (P): ----- 0.183 ----- 0.210 -0.148 ----- RESID 23 (Q): -1.947 0.379 ----- -1.717 0.631 0.346 RESID 24 (E): 3.992 0.440 -0.825 -0.187 1.487 0.261 RESID 25 (L): 1.616 -0.262 ----- 0.068 0.572 -1.311 RESID 26 (A): 3.241 -0.018 ----- 0.771 -1.607 -0.342 RESID 27 (L): -3.893 0.514 ----- -1.119 0.422 0.583 RESID 28 (R): 2.678 0.277 -0.332 -0.717 -1.275 -0.235 RESID 29 (R): -1.632 -0.572 -0.337 0.332 -0.278 0.113 RESID 30 (N): -2.717 -0.129 ----- 1.194 -0.703 0.523 RESID 31 (E): 4.641 -0.185 ----- 1.469 -4.125 0.236 RESID 32 (E): -0.338 -0.342 0.455 -0.169 -1.166 -0.446 RESID 33 (Y): 0.045 -0.292 -1.248 -0.638 -0.537 0.411 RESID 34 (C): -4.360 0.464 0.613 -2.802 0.669 0.110 RESID 35 (L): -0.344 0.182 ----- -0.692 0.989 0.538 RESID 36 (L): 1.557 -0.174 0.185 0.305 -0.821 0.019 RESID 37 (D): -4.922 -0.078 1.265 0.876 -0.569 -0.411 RESID 38 (S): 5.905 0.291 0.549 -0.344 -1.695 0.550 RESID 39 (S): -1.464 -0.346 1.301 1.621 -0.632 0.249 RESID 40 (E): 4.808 0.311 0.761 -0.582 -2.346 1.401 RESID 41 (I): -5.274 0.610 2.024 0.477 0.100 -0.343 RESID 42 (H): -1.497 -0.033 -0.488 -0.308 1.271 0.801 RESID 43 (W): 6.628 0.166 0.540 -0.475 1.017 -0.021 RESID 44 (W): -0.433 0.331 -1.398 -1.690 0.715 0.167 RESID 45 (R): -2.735 -0.181 0.289 -1.467 1.423 -0.159 RESID 46 (V): 1.878 0.224 -0.685 -0.848 0.232 -0.046 RESID 47 (Q): -0.944 0.372 0.947 -0.705 1.553 0.354 RESID 48 (D): -0.390 0.142 1.408 -1.945 0.608 0.312 RESID 49 (R): -0.249 -0.190 0.667 0.277 -0.393 0.248 RESID 50 (N): 0.110 0.071 ----- -0.994 0.201 -0.086 RESID 51 (G): 0.399 ----- ----- 0.641 ----- 0.123 RESID 52 (H): 3.433 -0.081 0.085 -0.141 -2.939 0.509 RESID 53 (E): -3.891 0.445 0.636 -1.361 1.641 -0.108 RESID 54 (G): -3.026 ----- ----- 0.120 ----- -0.393 RESID 55 (Y): 0.446 0.055 0.412 1.050 -0.049 0.555 RESID 56 (V): -3.305 0.243 -1.362 -0.289 -1.182 0.205 RESID 57 (P): ----- -0.788 ----- -1.095 -1.522 ----- RESID 58 (S): 2.311 -0.869 0.224 0.016 -1.546 -0.216 RESID 59 (S): -1.749 0.009 ----- -1.038 -0.226 -0.752 RESID 60 (Y): 3.903 -0.300 0.080 1.125 -1.675 0.073 RESID 61 (L): -1.285 -0.029 -0.114 -0.228 0.025 -0.485 RESID 62 (V): -6.684 0.241 -1.260 -0.921 0.613 -0.316 RESID 63 (E): -3.554 0.091 -0.065 0.030 0.190 -0.032 RESID 64 (K): -2.813 -0.081 0.199 0.559 1.564 -0.022 RESID 65 (S): -0.192 -0.008 -0.475 -0.241 -0.896 0.543 DATA CS_STAT_INFO N RMS: 3.126 ppm Count: 60 Average Difference: 0.269 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 67 Average Difference: -0.000 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.789 ppm Count: 45 Average Difference: -0.085 +/- 0.793 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 64 Average Difference: 0.289 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 61 Average Difference: 0.217 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 60 Average Difference: -0.092 +/- 0.478 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.590 -0.136 RESID 2 (P): CA 62.989 62.989 62.649 0.340 RESID 2 (P): CB 32.198 32.198 32.598 -0.400 RESID 3 (L): N 122.257 122.257 122.085 0.172 RESID 3 (L): HA 4.306 4.306 4.648 -0.342 RESID 3 (L): C 177.896 177.896 176.872 1.024 RESID 3 (L): CA 55.428 55.428 55.205 0.223 RESID 3 (L): CB 41.933 41.933 43.096 -1.163 RESID 3 (L): H 8.577 8.577 8.289 0.288 RESID 4 (G): N 110.428 110.428 111.596 -1.168 RESID 4 (G): C 173.937 173.937 172.880 1.057 RESID 4 (G): CA 45.110 45.110 45.710 -0.600 RESID 4 (G): H 8.556 8.556 8.366 0.190 RESID 5 (S): N 117.126 117.126 117.886 -0.760 RESID 5 (S): HA 4.763 4.763 4.937 -0.174 RESID 5 (S): C 172.943 172.943 172.751 0.192 RESID 5 (S): CA 56.352 56.352 55.245 1.107 RESID 5 (S): CB 63.008 63.008 64.276 -1.268 RESID 5 (S): H 8.045 8.045 8.115 -0.070 RESID 6 (P): HA 4.454 4.454 4.456 -0.002 RESID 6 (P): CA 63.333 63.333 63.228 0.105 RESID 6 (P): CB 31.786 31.786 30.198 1.588 RESID 7 (E): N 119.707 119.707 119.532 0.175 RESID 7 (E): HA 4.255 4.255 4.545 -0.290 RESID 7 (E): C 176.152 176.152 176.982 -0.830 RESID 7 (E): CA 56.244 56.244 54.235 2.009 RESID 7 (E): CB 29.729 29.729 28.496 1.233 RESID 7 (E): H 8.362 8.362 8.327 0.035 RESID 8 (E): N 121.201 121.201 120.097 1.104 RESID 8 (E): HA 4.293 4.293 4.279 0.014 RESID 8 (E): CA 56.216 56.216 58.069 -1.853 RESID 8 (E): CB 30.152 30.152 30.099 0.053 RESID 8 (E): H 8.204 8.204 8.752 -0.548 RESID 9 (T): N 120.092 120.092 112.904 7.188 RESID 9 (T): HA 4.382 4.382 4.588 -0.206 RESID 9 (T): C 172.862 172.862 172.335 0.527 RESID 9 (T): CA 62.473 62.473 62.074 0.399 RESID 9 (T): CB 69.635 69.635 71.589 -1.954 RESID 9 (T): H 8.721 8.721 7.769 0.952 RESID 10 (V): N 128.029 128.029 123.578 4.451 RESID 10 (V): HA 4.788 4.788 4.815 -0.027 RESID 10 (V): C 175.761 175.761 174.334 1.427 RESID 10 (V): CA 61.658 61.658 60.374 1.284 RESID 10 (V): CB 32.897 32.897 35.030 -2.133 RESID 10 (V): H 8.686 8.686 8.855 -0.169 RESID 11 (V): N 119.001 119.001 118.945 0.056 RESID 11 (V): HA 5.253 5.253 5.428 -0.175 RESID 11 (V): C 173.464 173.464 174.804 -1.340 RESID 11 (V): CA 57.635 57.635 59.287 -1.652 RESID 11 (V): CB 35.021 35.021 34.992 0.029 RESID 11 (V): H 9.205 9.205 8.920 0.285 RESID 12 (I): N 121.019 121.019 122.467 -1.448 RESID 12 (I): HA 5.075 5.075 5.067 0.008 RESID 12 (I): C 176.267 176.267 175.747 0.520 RESID 12 (I): CA 58.517 58.517 59.392 -0.875 RESID 12 (I): CB 40.875 40.875 39.810 1.065 RESID 12 (I): H 9.408 9.408 8.861 0.547 RESID 13 (A): N 125.370 125.370 129.211 -3.841 RESID 13 (A): HA 4.997 4.997 5.031 -0.034 RESID 13 (A): CA 51.284 51.284 51.406 -0.122 RESID 13 (A): CB 20.026 20.026 20.041 -0.015 RESID 13 (A): H 8.174 8.174 8.977 -0.803 RESID 14 (L): N 126.292 126.292 123.646 2.646 RESID 14 (L): HA 3.891 3.891 4.199 -0.308 RESID 14 (L): C 175.664 175.664 176.749 -1.085 RESID 14 (L): CA 55.631 55.631 55.828 -0.197 RESID 14 (L): CB 43.662 43.662 42.244 1.418 RESID 14 (L): H 9.409 9.409 8.512 0.897 RESID 15 (Y): N 110.511 110.511 115.289 -4.778 RESID 15 (Y): HA 4.729 4.729 4.711 0.018 RESID 15 (Y): C 173.709 173.709 174.356 -0.647 RESID 15 (Y): CA 53.305 53.305 55.586 -2.281 RESID 15 (Y): CB 42.243 42.243 41.904 0.339 RESID 15 (Y): H 6.906 6.906 7.747 -0.841 RESID 16 (D): N 117.114 117.114 119.929 -2.815 RESID 16 (D): HA 4.438 4.438 4.637 -0.199 RESID 16 (D): C 175.990 175.990 174.763 1.227 RESID 16 (D): CA 54.348 54.348 54.650 -0.302 RESID 16 (D): CB 39.512 39.512 40.315 -0.803 RESID 16 (D): H 8.282 8.282 8.563 -0.281 RESID 17 (Y): N 121.848 121.848 123.647 -1.799 RESID 17 (Y): HA 4.915 4.915 4.439 0.476 RESID 17 (Y): C 173.775 173.775 174.478 -0.703 RESID 17 (Y): CA 57.555 57.555 57.994 -0.439 RESID 17 (Y): CB 42.072 42.072 39.909 2.163 RESID 17 (Y): H 8.722 8.722 7.497 1.225 RESID 18 (Q): N 126.102 126.102 125.424 0.678 RESID 18 (Q): HA 4.512 4.512 4.252 0.260 RESID 18 (Q): C 173.896 173.896 173.978 -0.082 RESID 18 (Q): CA 54.011 54.011 54.286 -0.275 RESID 18 (Q): CB 29.729 29.729 31.819 -2.090 RESID 18 (Q): H 7.966 7.966 7.750 0.216 RESID 19 (T): N 114.963 114.963 117.567 -2.604 RESID 19 (T): HA 4.333 4.333 4.254 0.079 RESID 19 (T): CA 59.704 59.704 60.554 -0.850 RESID 19 (T): CB 68.914 68.914 69.469 -0.555 RESID 19 (T): H 7.959 7.959 8.138 -0.179 RESID 20 (N): N 121.557 121.557 121.194 0.363 RESID 20 (N): HA 4.909 4.909 4.804 0.105 RESID 20 (N): CA 52.183 52.183 53.620 -1.437 RESID 20 (N): CB 39.673 39.673 39.134 0.539 RESID 20 (N): H 8.707 8.707 8.693 0.014 RESID 21 (D): N 124.744 124.744 121.163 3.581 RESID 21 (D): HA 4.859 4.859 5.089 -0.230 RESID 21 (D): C 176.104 176.104 175.113 0.991 RESID 21 (D): CA 51.806 51.806 51.406 0.400 RESID 21 (D): CB 42.907 42.907 42.773 0.134 RESID 21 (D): H 8.337 8.337 7.725 0.612 RESID 22 (P): HA 4.498 4.498 4.310 0.188 RESID 22 (P): CA 64.412 64.412 64.215 0.197 RESID 22 (P): CB 32.198 32.198 32.540 -0.342 RESID 23 (Q): N 116.081 116.081 117.765 -1.684 RESID 23 (Q): HA 4.564 4.564 4.197 0.367 RESID 23 (Q): CA 55.894 55.894 57.952 -2.058 RESID 23 (Q): CB 29.403 29.403 28.717 0.686 RESID 23 (Q): H 8.906 8.906 8.594 0.312 RESID 24 (E): N 120.362 120.362 116.542 3.820 RESID 24 (E): HA 5.357 5.357 4.928 0.429 RESID 24 (E): C 174.507 174.507 175.436 -0.929 RESID 24 (E): CA 55.002 55.002 55.173 -0.171 RESID 24 (E): CB 33.242 33.242 31.637 1.605 RESID 24 (E): H 7.892 7.892 7.625 0.267 RESID 25 (L): N 121.981 121.981 120.724 1.257 RESID 25 (L): HA 4.397 4.397 4.677 -0.280 RESID 25 (L): CA 53.209 53.209 53.173 0.036 RESID 25 (L): CB 45.446 45.446 44.729 0.717 RESID 25 (L): H 7.556 7.556 8.842 -1.286 RESID 26 (A): N 124.532 124.532 121.596 2.936 RESID 26 (A): HA 4.579 4.579 4.569 0.010 RESID 26 (A): CA 51.605 51.605 50.960 0.645 RESID 26 (A): CB 19.224 19.224 20.589 -1.365 RESID 26 (A): H 7.822 7.822 8.208 -0.386 RESID 27 (L): N 116.990 116.990 121.463 -4.473 RESID 27 (L): HA 5.016 5.016 4.434 0.582 RESID 27 (L): CA 52.773 52.773 53.938 -1.165 RESID 27 (L): CB 45.090 45.090 44.048 1.042 RESID 27 (L): H 8.665 8.665 8.032 0.633 RESID 28 (R): N 123.396 123.396 120.640 2.756 RESID 28 (R): HA 4.977 4.977 4.610 0.367 RESID 28 (R): C 174.617 174.617 174.905 -0.288 RESID 28 (R): CA 53.546 53.546 53.942 -0.396 RESID 28 (R): CB 32.304 32.304 32.840 -0.536 RESID 28 (R): H 8.317 8.317 8.246 0.071 RESID 29 (R): N 123.761 123.761 123.079 0.682 RESID 29 (R): HA 3.355 3.355 4.007 -0.652 RESID 29 (R): C 176.348 176.348 176.648 -0.300 RESID 29 (R): CA 57.956 57.956 57.375 0.581 RESID 29 (R): CB 30.210 30.210 30.378 -0.168 RESID 29 (R): H 8.893 8.893 8.698 0.195 RESID 30 (N): N 117.450 117.450 119.442 -1.992 RESID 30 (N): HA 4.222 4.222 4.482 -0.260 RESID 30 (N): CA 55.647 55.647 54.604 1.043 RESID 30 (N): CB 37.437 37.437 37.766 -0.328 RESID 30 (N): H 9.223 9.223 8.504 0.719 RESID 31 (E): N 122.520 122.520 118.214 4.306 RESID 31 (E): HA 4.394 4.394 4.580 -0.186 RESID 31 (E): CA 56.585 56.585 54.427 2.158 RESID 31 (E): CB 29.606 29.606 33.721 -4.115 RESID 31 (E): H 8.396 8.396 7.780 0.616 RESID 32 (E): N 118.984 118.984 120.546 -1.562 RESID 32 (E): HA 5.023 5.023 5.426 -0.403 RESID 32 (E): C 175.566 175.566 175.384 0.182 RESID 32 (E): CA 54.853 54.853 55.022 -0.169 RESID 32 (E): CB 31.733 31.733 33.619 -1.886 RESID 32 (E): H 7.914 7.914 8.537 -0.623 RESID 33 (Y): N 118.809 118.809 119.274 -0.465 RESID 33 (Y): HA 4.674 4.674 5.031 -0.357 RESID 33 (Y): C 174.198 174.198 175.385 -1.187 RESID 33 (Y): CA 56.432 56.432 57.049 -0.617 RESID 33 (Y): CB 41.998 41.998 42.366 -0.368 RESID 33 (Y): H 9.329 9.329 8.991 0.338 RESID 34 (C): N 119.825 119.825 124.078 -4.253 RESID 34 (C): HA 4.940 4.940 4.414 0.526 RESID 34 (C): C 174.931 174.931 174.226 0.705 RESID 34 (C): CA 57.934 57.934 60.574 -2.640 RESID 34 (C): CB 28.335 28.335 27.779 0.555 RESID 34 (C): H 9.087 9.087 8.988 0.099 RESID 35 (L): N 128.148 128.148 128.026 0.122 RESID 35 (L): HA 4.321 4.321 4.121 0.200 RESID 35 (L): CA 55.429 55.429 56.168 -0.739 RESID 35 (L): CB 42.920 42.920 41.831 1.089 RESID 35 (L): H 8.936 8.936 8.274 0.662 RESID 36 (L): N 126.934 126.934 125.398 1.536 RESID 36 (L): HA 4.532 4.532 4.488 0.044 RESID 36 (L): C 177.391 177.391 177.151 0.240 RESID 36 (L): CA 55.300 55.300 55.377 -0.077 RESID 36 (L): CB 42.714 42.714 43.447 -0.733 RESID 36 (L): H 8.853 8.853 8.829 0.024 RESID 37 (D): N 115.232 115.232 120.168 -4.936 RESID 37 (D): HA 4.750 4.750 4.811 -0.061 RESID 37 (D): C 175.028 175.028 173.830 1.198 RESID 37 (D): CA 54.452 54.452 53.894 0.558 RESID 37 (D): CB 43.405 43.405 43.914 -0.509 RESID 37 (D): H 7.532 7.532 7.919 -0.387 RESID 38 (S): N 123.573 123.573 118.700 4.873 RESID 38 (S): HA 4.063 4.063 3.737 0.326 RESID 38 (S): C 173.969 173.969 173.732 0.237 RESID 38 (S): CA 56.644 56.644 56.967 -0.323 RESID 38 (S): CB 62.046 62.046 63.120 -1.074 RESID 38 (S): H 8.947 8.947 8.424 0.523 RESID 39 (S): N 118.573 118.573 119.266 -0.693 RESID 39 (S): HA 4.063 4.063 4.322 -0.259 RESID 39 (S): C 175.322 175.322 174.227 1.095 RESID 39 (S): CA 61.512 61.512 60.200 1.312 RESID 39 (S): CB 63.154 63.154 63.622 -0.468 RESID 39 (S): H 8.554 8.554 8.251 0.303 RESID 40 (E): N 124.126 124.126 117.888 6.238 RESID 40 (E): HA 4.706 4.706 4.532 0.174 RESID 40 (E): C 176.625 176.625 175.662 0.963 RESID 40 (E): CA 55.230 55.230 55.564 -0.334 RESID 40 (E): CB 29.889 29.889 32.067 -2.178 RESID 40 (E): H 8.791 8.791 7.309 1.482 RESID 41 (I): N 117.418 117.418 123.160 -5.742 RESID 41 (I): HA 4.008 4.008 3.395 0.613 RESID 41 (I): C 178.417 178.417 176.766 1.651 RESID 41 (I): CA 64.291 64.291 63.829 0.462 RESID 41 (I): CB 38.069 38.069 38.179 -0.110 RESID 41 (I): H 8.193 8.193 8.685 -0.492 RESID 42 (H): N 116.423 116.423 118.416 -1.993 RESID 42 (H): HA 4.363 4.363 4.376 -0.013 RESID 42 (H): C 175.419 175.419 175.681 -0.262 RESID 42 (H): CA 57.635 57.635 58.720 -1.085 RESID 42 (H): CB 30.931 30.931 29.791 1.139 RESID 42 (H): H 8.647 8.647 8.405 0.242 RESID 43 (W): N 121.017 121.017 114.131 6.886 RESID 43 (W): HA 5.171 5.171 4.996 0.175 RESID 43 (W): C 174.198 174.198 173.796 0.402 RESID 43 (W): CA 55.711 55.711 56.083 -0.372 RESID 43 (W): CB 31.733 31.733 30.713 1.020 RESID 43 (W): H 7.448 7.448 7.471 -0.023 RESID 44 (W): N 124.515 124.515 124.953 -0.438 RESID 44 (W): HA 5.530 5.530 5.234 0.296 RESID 44 (W): C 174.637 174.637 176.014 -1.377 RESID 44 (W): CA 53.242 53.242 54.816 -1.574 RESID 44 (W): CB 32.245 32.245 31.642 0.603 RESID 44 (W): H 9.259 9.259 9.091 0.168 RESID 45 (R): N 122.961 122.961 126.116 -3.155 RESID 45 (R): HA 4.725 4.725 4.936 -0.211 RESID 45 (R): C 175.760 175.760 175.260 0.500 RESID 45 (R): CA 55.069 55.069 56.228 -1.159 RESID 45 (R): CB 32.295 32.295 30.819 1.476 RESID 45 (R): H 8.893 8.893 9.161 -0.268 RESID 46 (V): N 119.847 119.847 117.509 2.338 RESID 46 (V): HA 5.397 5.397 5.230 0.167 RESID 46 (V): C 172.878 172.878 173.611 -0.733 RESID 46 (V): CA 58.437 58.437 58.752 -0.315 RESID 46 (V): CB 36.644 36.644 36.209 0.435 RESID 46 (V): H 8.842 8.842 8.943 -0.101 RESID 47 (Q): N 118.413 118.413 119.558 -1.145 RESID 47 (Q): HA 5.676 5.676 5.248 0.428 RESID 47 (Q): C 176.056 176.056 174.832 1.224 RESID 47 (Q): CA 53.359 53.359 54.022 -0.663 RESID 47 (Q): CB 34.650 34.650 32.864 1.786 RESID 47 (Q): H 8.946 8.946 8.531 0.415 RESID 48 (D): N 125.868 125.868 126.357 -0.489 RESID 48 (D): HA 5.055 5.055 4.859 0.196 RESID 48 (D): C 178.107 178.107 176.616 1.491 RESID 48 (D): CA 52.421 52.421 53.728 -1.307 RESID 48 (D): CB 42.920 42.920 43.276 -0.356 RESID 48 (D): H 9.215 9.215 8.931 0.284 RESID 49 (R): N 117.439 117.439 118.068 -0.629 RESID 49 (R): HA 4.188 4.188 4.344 -0.156 RESID 49 (R): C 176.658 176.658 175.578 1.080 RESID 49 (R): CA 57.315 57.315 57.026 0.289 RESID 49 (R): CB 29.160 29.160 29.419 -0.259 RESID 49 (R): H 8.927 8.927 8.640 0.287 RESID 50 (N): N 117.432 117.432 117.610 -0.178 RESID 50 (N): HA 4.884 4.884 4.792 0.092 RESID 50 (N): CA 52.473 52.473 53.480 -1.006 RESID 50 (N): CB 39.704 39.704 39.850 -0.146 RESID 50 (N): H 8.297 8.297 8.318 -0.021 RESID 51 (G): N 107.556 107.556 107.189 0.367 RESID 51 (G): CA 45.298 45.298 44.654 0.644 RESID 51 (G): H 8.134 8.134 8.009 0.125 RESID 52 (H): N 121.945 121.945 118.617 3.328 RESID 52 (H): HA 4.801 4.801 4.880 -0.079 RESID 52 (H): C 173.644 173.644 173.590 0.054 RESID 52 (H): CA 55.069 55.069 55.217 -0.148 RESID 52 (H): CB 28.766 28.766 31.662 -2.896 RESID 52 (H): H 8.628 8.628 8.116 0.512 RESID 53 (E): N 120.372 120.372 124.621 -4.249 RESID 53 (E): HA 5.797 5.797 5.392 0.405 RESID 53 (E): C 176.136 176.136 175.284 0.852 RESID 53 (E): CA 53.866 53.866 55.129 -1.263 RESID 53 (E): CB 34.059 34.059 32.660 1.399 RESID 53 (E): H 8.742 8.742 8.816 -0.074 RESID 54 (G): N 105.868 105.868 109.512 -3.644 RESID 54 (G): CA 45.240 45.240 45.136 0.104 RESID 54 (G): H 8.456 8.456 8.846 -0.390 RESID 55 (Y): N 119.076 119.076 118.281 0.795 RESID 55 (Y): HA 5.340 5.340 5.301 0.039 RESID 55 (Y): C 176.152 176.152 175.834 0.318 RESID 55 (Y): CA 58.838 58.838 58.213 0.625 RESID 55 (Y): CB 40.715 40.715 40.630 0.085 RESID 55 (Y): H 8.862 8.862 8.293 0.569 RESID 56 (V): N 112.136 112.136 114.947 -2.811 RESID 56 (V): HA 4.831 4.831 4.555 0.276 RESID 56 (V): C 172.084 172.084 173.673 -1.589 RESID 56 (V): CA 57.466 57.466 58.341 -0.875 RESID 56 (V): CB 33.363 33.363 34.873 -1.510 RESID 56 (V): H 9.177 9.177 8.905 0.272 RESID 57 (P): HA 3.815 3.815 4.632 -0.817 RESID 57 (P): CA 61.271 61.271 62.282 -1.011 RESID 57 (P): CB 30.548 30.548 31.883 -1.335 RESID 58 (S): N 122.141 122.141 120.018 2.123 RESID 58 (S): HA 2.809 2.809 3.648 -0.839 RESID 58 (S): C 176.101 176.101 176.090 0.011 RESID 58 (S): CA 60.150 60.150 60.520 -0.370 RESID 58 (S): CB 60.053 60.053 61.709 -1.656 RESID 58 (S): H 7.825 7.825 8.002 -0.177 RESID 59 (S): N 114.671 114.671 117.280 -2.609 RESID 59 (S): HA 4.116 4.116 4.042 0.074 RESID 59 (S): CA 59.400 59.400 60.369 -0.969 RESID 59 (S): CB 62.527 62.527 62.755 -0.228 RESID 59 (S): H 7.771 7.771 8.430 -0.659 RESID 60 (Y): N 122.029 122.029 117.463 4.566 RESID 60 (Y): HA 4.512 4.512 4.753 -0.241 RESID 60 (Y): C 174.036 174.036 174.325 -0.289 RESID 60 (Y): CA 57.796 57.796 56.788 1.008 RESID 60 (Y): CB 37.427 37.427 39.026 -1.599 RESID 60 (Y): H 7.609 7.609 7.366 0.243 RESID 61 (L): N 119.136 119.136 119.861 -0.725 RESID 61 (L): HA 5.403 5.403 5.436 -0.033 RESID 61 (L): C 175.794 175.794 175.754 0.040 RESID 61 (L): CA 53.465 53.465 53.622 -0.157 RESID 61 (L): CB 46.585 46.585 46.393 0.192 RESID 61 (L): H 7.307 7.307 7.799 -0.492 RESID 62 (V): N 116.156 116.156 122.176 -6.020 RESID 62 (V): HA 4.630 4.630 4.432 0.198 RESID 62 (V): C 174.165 174.165 174.926 -0.761 RESID 62 (V): CA 59.640 59.640 59.767 -0.127 RESID 62 (V): CB 35.663 35.663 36.329 -0.666 RESID 62 (V): H 8.635 8.635 8.896 -0.261 RESID 63 (E): N 124.844 124.844 128.480 -3.636 RESID 63 (E): HA 4.418 4.418 4.350 0.068 RESID 63 (E): C 176.234 176.234 175.915 0.319 RESID 63 (E): CA 57.475 57.475 57.246 0.229 RESID 63 (E): CB 30.049 30.049 30.047 0.001 RESID 63 (E): H 8.884 8.884 8.904 -0.020 RESID 64 (K): N 125.773 125.773 129.097 -3.324 RESID 64 (K): HA 4.179 4.179 4.282 -0.103 RESID 64 (K): C 176.038 176.038 175.326 0.712 RESID 64 (K): CA 56.803 56.803 56.783 0.020 RESID 64 (K): CB 33.578 33.578 32.236 1.342 RESID 64 (K): H 8.496 8.496 8.653 -0.157 RESID 65 (S): N 121.732 121.732 121.281 0.451 RESID 65 (S): HA 4.789 4.789 5.084 -0.295 RESID 65 (S): C 172.796 172.796 172.830 -0.034 RESID 65 (S): CA 56.112 56.112 55.546 0.566 RESID 65 (S): CB 63.169 63.169 64.355 -1.186 RESID 65 (S): H 8.620 8.620 8.080 0.540 N HA C CA CB H RESID 3 (L): 0.172 -0.342 1.024 0.223 -1.163 0.288 RESID 4 (G): -1.168 ----- 1.057 -0.600 ----- 0.190 RESID 5 (S): -0.760 -0.174 0.192 1.107 -1.268 -0.070 RESID 6 (P): ----- -0.002 ----- 0.105 1.588 ----- RESID 7 (E): 0.175 -0.290 -0.830 2.009 1.233 0.035 RESID 8 (E): 1.104 0.014 ----- -1.853 0.053 -0.548 RESID 9 (T): 7.188 -0.206 0.527 0.399 -1.954 0.952 RESID 10 (V): 4.451 -0.027 1.427 1.284 -2.133 -0.169 RESID 11 (V): 0.056 -0.175 -1.340 -1.652 0.029 0.285 RESID 12 (I): -1.448 0.008 0.520 -0.875 1.065 0.547 RESID 13 (A): -3.841 -0.034 ----- -0.122 -0.015 -0.803 RESID 14 (L): 2.646 -0.308 -1.085 -0.197 1.418 0.897 RESID 15 (Y): -4.778 0.018 -0.647 -2.281 0.339 -0.841 RESID 16 (D): -2.815 -0.199 1.227 -0.302 -0.803 -0.281 RESID 17 (Y): -1.799 0.476 -0.703 -0.439 2.163 1.225 RESID 18 (Q): 0.678 0.260 -0.082 -0.275 -2.090 0.216 RESID 19 (T): -2.604 0.079 ----- -0.850 -0.555 -0.179 RESID 20 (N): 0.363 0.105 ----- -1.437 0.539 0.014 RESID 21 (D): 3.581 -0.230 0.991 0.400 0.134 0.612 RESID 22 (P): ----- 0.188 ----- 0.197 -0.342 ----- RESID 23 (Q): -1.684 0.367 ----- -2.058 0.686 0.312 RESID 24 (E): 3.820 0.429 -0.929 -0.171 1.605 0.267 RESID 25 (L): 1.257 -0.280 ----- 0.036 0.717 -1.286 RESID 26 (A): 2.936 0.010 ----- 0.645 -1.365 -0.386 RESID 27 (L): -4.473 0.582 ----- -1.165 1.042 0.633 RESID 28 (R): 2.756 0.367 -0.288 -0.396 -0.536 0.071 RESID 29 (R): 0.682 -0.652 -0.300 0.581 -0.168 0.195 RESID 30 (N): -1.992 -0.260 ----- 1.043 -0.328 0.719 RESID 31 (E): 4.306 -0.186 ----- 2.158 -4.115 0.616 RESID 32 (E): -1.562 -0.403 0.182 -0.169 -1.886 -0.623 RESID 33 (Y): -0.465 -0.357 -1.187 -0.617 -0.368 0.338 RESID 34 (C): -4.253 0.526 0.705 -2.640 0.555 0.099 RESID 35 (L): 0.122 0.200 ----- -0.739 1.089 0.662 RESID 36 (L): 1.536 0.044 0.240 -0.077 -0.733 0.024 RESID 37 (D): -4.936 -0.061 1.198 0.558 -0.509 -0.387 RESID 38 (S): 4.873 0.326 0.237 -0.323 -1.074 0.523 RESID 39 (S): -0.693 -0.259 1.095 1.312 -0.468 0.303 RESID 40 (E): 6.238 0.174 0.963 -0.334 -2.178 1.482 RESID 41 (I): -5.742 0.613 1.651 0.462 -0.110 -0.492 RESID 42 (H): -1.993 -0.013 -0.262 -1.085 1.139 0.242 RESID 43 (W): 6.886 0.175 0.402 -0.372 1.020 -0.023 RESID 44 (W): -0.438 0.296 -1.377 -1.574 0.603 0.168 RESID 45 (R): -3.155 -0.211 0.500 -1.159 1.476 -0.268 RESID 46 (V): 2.338 0.167 -0.733 -0.315 0.435 -0.101 RESID 47 (Q): -1.145 0.428 1.224 -0.663 1.786 0.415 RESID 48 (D): -0.489 0.196 1.491 -1.307 -0.356 0.284 RESID 49 (R): -0.629 -0.156 1.080 0.289 -0.259 0.287 RESID 50 (N): -0.178 0.092 ----- -1.006 -0.146 -0.021 RESID 51 (G): 0.367 ----- ----- 0.644 ----- 0.125 RESID 52 (H): 3.328 -0.079 0.054 -0.148 -2.896 0.512 RESID 53 (E): -4.249 0.405 0.852 -1.263 1.399 -0.074 RESID 54 (G): -3.644 ----- ----- 0.104 ----- -0.390 RESID 55 (Y): 0.795 0.039 0.318 0.625 0.085 0.569 RESID 56 (V): -2.811 0.276 -1.589 -0.875 -1.510 0.272 RESID 57 (P): ----- -0.817 ----- -1.011 -1.335 ----- RESID 58 (S): 2.123 -0.839 0.011 -0.370 -1.656 -0.177 RESID 59 (S): -2.609 0.074 ----- -0.969 -0.228 -0.659 RESID 60 (Y): 4.566 -0.241 -0.289 1.008 -1.599 0.243 RESID 61 (L): -0.725 -0.033 0.040 -0.157 0.192 -0.492 RESID 62 (V): -6.020 0.198 -0.761 -0.127 -0.666 -0.261 RESID 63 (E): -3.636 0.068 0.319 0.229 0.001 -0.020 RESID 64 (K): -3.324 -0.103 0.712 0.020 1.342 -0.157 RESID 65 (S): 0.451 -0.295 -0.034 0.566 -1.186 0.540 DATA CS_STAT_INFO N RMS: 3.130 ppm Count: 60 Average Difference: 0.171 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 67 Average Difference: 0.015 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 45 Average Difference: -0.173 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 64 Average Difference: 0.244 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 61 Average Difference: 0.208 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 60 Average Difference: -0.108 +/- 0.503 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.472 -0.018 RESID 2 (P): CA 62.989 62.989 63.180 -0.191 RESID 2 (P): CB 32.198 32.198 32.079 0.119 RESID 3 (L): N 122.257 122.257 117.236 5.021 RESID 3 (L): HA 4.306 4.306 4.096 0.210 RESID 3 (L): C 177.896 177.896 176.304 1.592 RESID 3 (L): CA 55.428 55.428 54.765 0.663 RESID 3 (L): CB 41.933 41.933 40.506 1.427 RESID 3 (L): H 8.577 8.577 7.886 0.691 RESID 4 (G): N 110.428 110.428 105.097 5.331 RESID 4 (G): C 173.937 173.937 173.767 0.170 RESID 4 (G): CA 45.110 45.110 44.605 0.505 RESID 4 (G): H 8.556 8.556 8.003 0.553 RESID 5 (S): N 117.126 117.126 118.158 -1.032 RESID 5 (S): HA 4.763 4.763 4.703 0.060 RESID 5 (S): C 172.943 172.943 174.496 -1.553 RESID 5 (S): CA 56.352 56.352 56.364 -0.012 RESID 5 (S): CB 63.008 63.008 64.689 -1.681 RESID 5 (S): H 8.045 8.045 8.142 -0.097 RESID 6 (P): HA 4.454 4.454 4.354 0.100 RESID 6 (P): CA 63.333 63.333 64.335 -1.002 RESID 6 (P): CB 31.786 31.786 32.045 -0.259 RESID 7 (E): N 119.707 119.707 113.630 6.077 RESID 7 (E): HA 4.255 4.255 4.550 -0.295 RESID 7 (E): C 176.152 176.152 176.646 -0.494 RESID 7 (E): CA 56.244 56.244 54.836 1.408 RESID 7 (E): CB 29.729 29.729 27.935 1.794 RESID 7 (E): H 8.362 8.362 8.183 0.179 RESID 8 (E): N 121.201 121.201 120.087 1.114 RESID 8 (E): HA 4.293 4.293 4.125 0.168 RESID 8 (E): CA 56.216 56.216 58.225 -2.009 RESID 8 (E): CB 30.152 30.152 29.901 0.251 RESID 8 (E): H 8.204 8.204 8.068 0.136 RESID 9 (T): N 120.092 120.092 114.731 5.361 RESID 9 (T): HA 4.382 4.382 4.545 -0.163 RESID 9 (T): C 172.862 172.862 172.548 0.314 RESID 9 (T): CA 62.473 62.473 61.812 0.661 RESID 9 (T): CB 69.635 69.635 72.125 -2.490 RESID 9 (T): H 8.721 8.721 7.538 1.183 RESID 10 (V): N 128.029 128.029 122.755 5.274 RESID 10 (V): HA 4.788 4.788 5.069 -0.281 RESID 10 (V): C 175.761 175.761 174.749 1.012 RESID 10 (V): CA 61.658 61.658 60.004 1.654 RESID 10 (V): CB 32.897 32.897 34.431 -1.534 RESID 10 (V): H 8.686 8.686 8.865 -0.179 RESID 11 (V): N 119.001 119.001 118.639 0.362 RESID 11 (V): HA 5.253 5.253 5.422 -0.169 RESID 11 (V): C 173.464 173.464 174.719 -1.255 RESID 11 (V): CA 57.635 57.635 59.235 -1.600 RESID 11 (V): CB 35.021 35.021 35.540 -0.519 RESID 11 (V): H 9.205 9.205 9.008 0.197 RESID 12 (I): N 121.019 121.019 121.364 -0.345 RESID 12 (I): HA 5.075 5.075 5.120 -0.045 RESID 12 (I): C 176.267 176.267 175.815 0.452 RESID 12 (I): CA 58.517 58.517 59.242 -0.725 RESID 12 (I): CB 40.875 40.875 40.058 0.817 RESID 12 (I): H 9.408 9.408 8.870 0.538 RESID 13 (A): N 125.370 125.370 129.048 -3.678 RESID 13 (A): HA 4.997 4.997 4.977 0.020 RESID 13 (A): CA 51.284 51.284 51.800 -0.516 RESID 13 (A): CB 20.026 20.026 20.105 -0.079 RESID 13 (A): H 8.174 8.174 9.034 -0.860 RESID 14 (L): N 126.292 126.292 124.199 2.093 RESID 14 (L): HA 3.891 3.891 4.169 -0.278 RESID 14 (L): C 175.664 175.664 176.531 -0.867 RESID 14 (L): CA 55.631 55.631 56.512 -0.881 RESID 14 (L): CB 43.662 43.662 42.611 1.051 RESID 14 (L): H 9.409 9.409 8.987 0.422 RESID 15 (Y): N 110.511 110.511 115.371 -4.860 RESID 15 (Y): HA 4.729 4.729 4.707 0.022 RESID 15 (Y): C 173.709 173.709 174.409 -0.700 RESID 15 (Y): CA 53.305 53.305 55.726 -2.421 RESID 15 (Y): CB 42.243 42.243 42.082 0.161 RESID 15 (Y): H 6.906 6.906 7.835 -0.929 RESID 16 (D): N 117.114 117.114 120.337 -3.223 RESID 16 (D): HA 4.438 4.438 4.666 -0.228 RESID 16 (D): C 175.990 175.990 174.983 1.007 RESID 16 (D): CA 54.348 54.348 54.730 -0.382 RESID 16 (D): CB 39.512 39.512 39.595 -0.083 RESID 16 (D): H 8.282 8.282 8.641 -0.359 RESID 17 (Y): N 121.848 121.848 123.815 -1.967 RESID 17 (Y): HA 4.915 4.915 4.324 0.591 RESID 17 (Y): C 173.775 173.775 174.479 -0.704 RESID 17 (Y): CA 57.555 57.555 58.774 -1.219 RESID 17 (Y): CB 42.072 42.072 39.872 2.200 RESID 17 (Y): H 8.722 8.722 7.896 0.826 RESID 18 (Q): N 126.102 126.102 125.883 0.219 RESID 18 (Q): HA 4.512 4.512 4.217 0.295 RESID 18 (Q): C 173.896 173.896 174.003 -0.107 RESID 18 (Q): CA 54.011 54.011 54.186 -0.175 RESID 18 (Q): CB 29.729 29.729 31.898 -2.170 RESID 18 (Q): H 7.966 7.966 7.628 0.338 RESID 19 (T): N 114.963 114.963 117.168 -2.205 RESID 19 (T): HA 4.333 4.333 4.229 0.104 RESID 19 (T): CA 59.704 59.704 60.938 -1.234 RESID 19 (T): CB 68.914 68.914 69.769 -0.855 RESID 19 (T): H 7.959 7.959 7.946 0.013 RESID 20 (N): N 121.557 121.557 121.744 -0.187 RESID 20 (N): HA 4.909 4.909 4.767 0.142 RESID 20 (N): CA 52.183 52.183 53.559 -1.376 RESID 20 (N): CB 39.673 39.673 39.294 0.379 RESID 20 (N): H 8.707 8.707 8.675 0.032 RESID 21 (D): N 124.744 124.744 120.156 4.588 RESID 21 (D): HA 4.859 4.859 5.107 -0.248 RESID 21 (D): C 176.104 176.104 174.787 1.317 RESID 21 (D): CA 51.806 51.806 51.528 0.278 RESID 21 (D): CB 42.907 42.907 42.611 0.296 RESID 21 (D): H 8.337 8.337 7.708 0.629 RESID 22 (P): HA 4.498 4.498 4.321 0.177 RESID 22 (P): CA 64.412 64.412 64.319 0.093 RESID 22 (P): CB 32.198 32.198 32.538 -0.340 RESID 23 (Q): N 116.081 116.081 117.709 -1.628 RESID 23 (Q): HA 4.564 4.564 4.189 0.375 RESID 23 (Q): CA 55.894 55.894 57.901 -2.007 RESID 23 (Q): CB 29.403 29.403 28.716 0.687 RESID 23 (Q): H 8.906 8.906 8.586 0.320 RESID 24 (E): N 120.362 120.362 116.510 3.852 RESID 24 (E): HA 5.357 5.357 4.926 0.431 RESID 24 (E): C 174.507 174.507 175.398 -0.891 RESID 24 (E): CA 55.002 55.002 55.130 -0.128 RESID 24 (E): CB 33.242 33.242 31.716 1.526 RESID 24 (E): H 7.892 7.892 7.621 0.271 RESID 25 (L): N 121.981 121.981 120.598 1.383 RESID 25 (L): HA 4.397 4.397 4.649 -0.252 RESID 25 (L): CA 53.209 53.209 53.188 0.021 RESID 25 (L): CB 45.446 45.446 44.820 0.626 RESID 25 (L): H 7.556 7.556 8.850 -1.294 RESID 26 (A): N 124.532 124.532 121.004 3.528 RESID 26 (A): HA 4.579 4.579 4.698 -0.119 RESID 26 (A): CA 51.605 51.605 50.784 0.821 RESID 26 (A): CB 19.224 19.224 20.870 -1.646 RESID 26 (A): H 7.822 7.822 8.323 -0.501 RESID 27 (L): N 116.990 116.990 121.553 -4.563 RESID 27 (L): HA 5.016 5.016 4.805 0.211 RESID 27 (L): CA 52.773 52.773 53.766 -0.993 RESID 27 (L): CB 45.090 45.090 44.281 0.809 RESID 27 (L): H 8.665 8.665 7.938 0.727 RESID 28 (R): N 123.396 123.396 121.131 2.265 RESID 28 (R): HA 4.977 4.977 4.714 0.263 RESID 28 (R): C 174.617 174.617 174.526 0.091 RESID 28 (R): CA 53.546 53.546 53.676 -0.130 RESID 28 (R): CB 32.304 32.304 32.909 -0.605 RESID 28 (R): H 8.317 8.317 8.620 -0.303 RESID 29 (R): N 123.761 123.761 123.650 0.111 RESID 29 (R): HA 3.355 3.355 3.937 -0.582 RESID 29 (R): C 176.348 176.348 176.747 -0.399 RESID 29 (R): CA 57.956 57.956 57.611 0.345 RESID 29 (R): CB 30.210 30.210 30.465 -0.255 RESID 29 (R): H 8.893 8.893 8.682 0.211 RESID 30 (N): N 117.450 117.450 119.885 -2.435 RESID 30 (N): HA 4.222 4.222 4.347 -0.125 RESID 30 (N): CA 55.647 55.647 54.326 1.321 RESID 30 (N): CB 37.437 37.437 38.143 -0.706 RESID 30 (N): H 9.223 9.223 8.734 0.489 RESID 31 (E): N 122.520 122.520 118.270 4.250 RESID 31 (E): HA 4.394 4.394 4.548 -0.154 RESID 31 (E): CA 56.585 56.585 55.138 1.447 RESID 31 (E): CB 29.606 29.606 33.231 -3.626 RESID 31 (E): H 8.396 8.396 8.144 0.252 RESID 32 (E): N 118.984 118.984 122.309 -3.325 RESID 32 (E): HA 5.023 5.023 5.210 -0.188 RESID 32 (E): C 175.566 175.566 175.270 0.296 RESID 32 (E): CA 54.853 54.853 55.334 -0.481 RESID 32 (E): CB 31.733 31.733 32.033 -0.300 RESID 32 (E): H 7.914 7.914 8.363 -0.449 RESID 33 (Y): N 118.809 118.809 120.377 -1.568 RESID 33 (Y): HA 4.674 4.674 5.054 -0.381 RESID 33 (Y): C 174.198 174.198 175.539 -1.341 RESID 33 (Y): CA 56.432 56.432 56.806 -0.374 RESID 33 (Y): CB 41.998 41.998 42.273 -0.275 RESID 33 (Y): H 9.329 9.329 9.010 0.319 RESID 34 (C): N 119.825 119.825 123.672 -3.847 RESID 34 (C): HA 4.940 4.940 4.458 0.482 RESID 34 (C): C 174.931 174.931 174.285 0.646 RESID 34 (C): CA 57.934 57.934 60.161 -2.227 RESID 34 (C): CB 28.335 28.335 27.916 0.419 RESID 34 (C): H 9.087 9.087 8.972 0.115 RESID 35 (L): N 128.148 128.148 127.321 0.827 RESID 35 (L): HA 4.321 4.321 4.092 0.229 RESID 35 (L): CA 55.429 55.429 56.303 -0.874 RESID 35 (L): CB 42.920 42.920 41.809 1.111 RESID 35 (L): H 8.936 8.936 8.621 0.315 RESID 36 (L): N 126.934 126.934 126.291 0.643 RESID 36 (L): HA 4.532 4.532 4.499 0.033 RESID 36 (L): C 177.391 177.391 176.976 0.415 RESID 36 (L): CA 55.300 55.300 55.494 -0.194 RESID 36 (L): CB 42.714 42.714 43.430 -0.716 RESID 36 (L): H 8.853 8.853 8.985 -0.132 RESID 37 (D): N 115.232 115.232 120.564 -5.332 RESID 37 (D): HA 4.750 4.750 4.871 -0.121 RESID 37 (D): C 175.028 175.028 173.914 1.114 RESID 37 (D): CA 54.452 54.452 53.600 0.852 RESID 37 (D): CB 43.405 43.405 43.694 -0.289 RESID 37 (D): H 7.532 7.532 7.969 -0.437 RESID 38 (S): N 123.573 123.573 119.449 4.124 RESID 38 (S): HA 4.063 4.063 3.974 0.089 RESID 38 (S): C 173.969 173.969 173.926 0.043 RESID 38 (S): CA 56.644 56.644 56.652 -0.008 RESID 38 (S): CB 62.046 62.046 63.363 -1.317 RESID 38 (S): H 8.947 8.947 8.470 0.477 RESID 39 (S): N 118.573 118.573 119.594 -1.021 RESID 39 (S): HA 4.063 4.063 4.332 -0.269 RESID 39 (S): C 175.322 175.322 174.528 0.794 RESID 39 (S): CA 61.512 61.512 59.605 1.907 RESID 39 (S): CB 63.154 63.154 63.822 -0.668 RESID 39 (S): H 8.554 8.554 8.115 0.439 RESID 40 (E): N 124.126 124.126 116.320 7.806 RESID 40 (E): HA 4.706 4.706 4.526 0.180 RESID 40 (E): C 176.625 176.625 175.613 1.012 RESID 40 (E): CA 55.230 55.230 55.881 -0.651 RESID 40 (E): CB 29.889 29.889 32.398 -2.509 RESID 40 (E): H 8.791 8.791 7.319 1.472 RESID 41 (I): N 117.418 117.418 123.023 -5.605 RESID 41 (I): HA 4.008 4.008 3.433 0.575 RESID 41 (I): C 178.417 178.417 176.471 1.946 RESID 41 (I): CA 64.291 64.291 64.295 -0.004 RESID 41 (I): CB 38.069 38.069 37.750 0.319 RESID 41 (I): H 8.193 8.193 8.744 -0.551 RESID 42 (H): N 116.423 116.423 118.089 -1.666 RESID 42 (H): HA 4.363 4.363 4.356 0.007 RESID 42 (H): C 175.419 175.419 175.667 -0.248 RESID 42 (H): CA 57.635 57.635 59.500 -1.865 RESID 42 (H): CB 30.931 30.931 29.906 1.025 RESID 42 (H): H 8.647 8.647 8.393 0.254 RESID 43 (W): N 121.017 121.017 114.093 6.924 RESID 43 (W): HA 5.171 5.171 5.009 0.162 RESID 43 (W): C 174.198 174.198 173.867 0.331 RESID 43 (W): CA 55.711 55.711 55.926 -0.215 RESID 43 (W): CB 31.733 31.733 30.904 0.829 RESID 43 (W): H 7.448 7.448 7.482 -0.034 RESID 44 (W): N 124.515 124.515 124.643 -0.128 RESID 44 (W): HA 5.530 5.530 5.238 0.292 RESID 44 (W): C 174.637 174.637 175.969 -1.332 RESID 44 (W): CA 53.242 53.242 54.840 -1.597 RESID 44 (W): CB 32.245 32.245 31.715 0.530 RESID 44 (W): H 9.259 9.259 9.131 0.128 RESID 45 (R): N 122.961 122.961 126.136 -3.175 RESID 45 (R): HA 4.725 4.725 4.966 -0.241 RESID 45 (R): C 175.760 175.760 175.019 0.741 RESID 45 (R): CA 55.069 55.069 56.287 -1.218 RESID 45 (R): CB 32.295 32.295 30.912 1.383 RESID 45 (R): H 8.893 8.893 9.248 -0.355 RESID 46 (V): N 119.847 119.847 119.282 0.565 RESID 46 (V): HA 5.397 5.397 5.191 0.206 RESID 46 (V): C 172.878 172.878 173.600 -0.722 RESID 46 (V): CA 58.437 58.437 58.112 0.325 RESID 46 (V): CB 36.644 36.644 36.003 0.641 RESID 46 (V): H 8.842 8.842 8.868 -0.026 RESID 47 (Q): N 118.413 118.413 119.746 -1.333 RESID 47 (Q): HA 5.676 5.676 5.082 0.594 RESID 47 (Q): C 176.056 176.056 175.355 0.701 RESID 47 (Q): CA 53.359 53.359 54.075 -0.716 RESID 47 (Q): CB 34.650 34.650 32.507 2.143 RESID 47 (Q): H 8.946 8.946 8.571 0.375 RESID 48 (D): N 125.868 125.868 127.241 -1.373 RESID 48 (D): HA 5.055 5.055 4.974 0.081 RESID 48 (D): C 178.107 178.107 176.832 1.275 RESID 48 (D): CA 52.421 52.421 54.045 -1.624 RESID 48 (D): CB 42.920 42.920 42.034 0.886 RESID 48 (D): H 9.215 9.215 8.950 0.265 RESID 49 (R): N 117.439 117.439 118.712 -1.273 RESID 49 (R): HA 4.188 4.188 4.326 -0.138 RESID 49 (R): C 176.658 176.658 175.747 0.911 RESID 49 (R): CA 57.315 57.315 56.897 0.418 RESID 49 (R): CB 29.160 29.160 29.677 -0.517 RESID 49 (R): H 8.927 8.927 8.755 0.172 RESID 50 (N): N 117.432 117.432 116.354 1.078 RESID 50 (N): HA 4.884 4.884 4.838 0.046 RESID 50 (N): CA 52.473 52.473 53.631 -1.158 RESID 50 (N): CB 39.704 39.704 40.284 -0.580 RESID 50 (N): H 8.297 8.297 8.305 -0.008 RESID 51 (G): N 107.556 107.556 107.127 0.429 RESID 51 (G): CA 45.298 45.298 44.652 0.646 RESID 51 (G): H 8.134 8.134 8.027 0.107 RESID 52 (H): N 121.945 121.945 118.236 3.709 RESID 52 (H): HA 4.801 4.801 4.868 -0.067 RESID 52 (H): C 173.644 173.644 173.754 -0.110 RESID 52 (H): CA 55.069 55.069 54.663 0.406 RESID 52 (H): CB 28.766 28.766 31.449 -2.683 RESID 52 (H): H 8.628 8.628 8.140 0.488 RESID 53 (E): N 120.372 120.372 124.757 -4.385 RESID 53 (E): HA 5.797 5.797 5.340 0.457 RESID 53 (E): C 176.136 176.136 175.652 0.484 RESID 53 (E): CA 53.866 53.866 55.239 -1.373 RESID 53 (E): CB 34.059 34.059 32.661 1.397 RESID 53 (E): H 8.742 8.742 8.939 -0.197 RESID 54 (G): N 105.868 105.868 109.958 -4.090 RESID 54 (G): CA 45.240 45.240 45.150 0.090 RESID 54 (G): H 8.456 8.456 8.859 -0.403 RESID 55 (Y): N 119.076 119.076 118.112 0.964 RESID 55 (Y): HA 5.340 5.340 5.363 -0.023 RESID 55 (Y): C 176.152 176.152 175.774 0.378 RESID 55 (Y): CA 58.838 58.838 57.923 0.915 RESID 55 (Y): CB 40.715 40.715 40.904 -0.189 RESID 55 (Y): H 8.862 8.862 8.336 0.526 RESID 56 (V): N 112.136 112.136 114.692 -2.556 RESID 56 (V): HA 4.831 4.831 4.519 0.312 RESID 56 (V): C 172.084 172.084 173.645 -1.561 RESID 56 (V): CA 57.466 57.466 58.328 -0.862 RESID 56 (V): CB 33.363 33.363 34.847 -1.484 RESID 56 (V): H 9.177 9.177 8.900 0.277 RESID 57 (P): HA 3.815 3.815 4.550 -0.735 RESID 57 (P): CA 61.271 61.271 62.517 -1.246 RESID 57 (P): CB 30.548 30.548 31.797 -1.249 RESID 58 (S): N 122.141 122.141 120.574 1.567 RESID 58 (S): HA 2.809 2.809 3.674 -0.865 RESID 58 (S): C 176.101 176.101 176.047 0.054 RESID 58 (S): CA 60.150 60.150 60.301 -0.151 RESID 58 (S): CB 60.053 60.053 61.538 -1.485 RESID 58 (S): H 7.825 7.825 8.005 -0.180 RESID 59 (S): N 114.671 114.671 116.515 -1.844 RESID 59 (S): HA 4.116 4.116 4.106 0.010 RESID 59 (S): CA 59.400 59.400 60.508 -1.108 RESID 59 (S): CB 62.527 62.527 62.912 -0.385 RESID 59 (S): H 7.771 7.771 8.488 -0.717 RESID 60 (Y): N 122.029 122.029 117.617 4.412 RESID 60 (Y): HA 4.512 4.512 4.783 -0.271 RESID 60 (Y): C 174.036 174.036 174.027 0.009 RESID 60 (Y): CA 57.796 57.796 56.969 0.827 RESID 60 (Y): CB 37.427 37.427 39.014 -1.587 RESID 60 (Y): H 7.609 7.609 7.476 0.133 RESID 61 (L): N 119.136 119.136 119.796 -0.660 RESID 61 (L): HA 5.403 5.403 5.500 -0.097 RESID 61 (L): C 175.794 175.794 175.601 0.193 RESID 61 (L): CA 53.465 53.465 53.501 -0.035 RESID 61 (L): CB 46.585 46.585 46.194 0.390 RESID 61 (L): H 7.307 7.307 7.813 -0.506 RESID 62 (V): N 116.156 116.156 122.496 -6.340 RESID 62 (V): HA 4.630 4.630 4.444 0.185 RESID 62 (V): C 174.165 174.165 175.021 -0.856 RESID 62 (V): CA 59.640 59.640 58.926 0.714 RESID 62 (V): CB 35.663 35.663 35.984 -0.321 RESID 62 (V): H 8.635 8.635 8.894 -0.259 RESID 63 (E): N 124.844 124.844 128.447 -3.603 RESID 63 (E): HA 4.418 4.418 4.227 0.191 RESID 63 (E): C 176.234 176.234 176.140 0.094 RESID 63 (E): CA 57.475 57.475 57.374 0.101 RESID 63 (E): CB 30.049 30.049 29.776 0.272 RESID 63 (E): H 8.884 8.884 8.839 0.045 RESID 64 (K): N 125.773 125.773 128.831 -3.058 RESID 64 (K): HA 4.179 4.179 4.269 -0.090 RESID 64 (K): C 176.038 176.038 175.312 0.726 RESID 64 (K): CA 56.803 56.803 56.312 0.492 RESID 64 (K): CB 33.578 33.578 31.512 2.066 RESID 64 (K): H 8.496 8.496 8.574 -0.078 RESID 65 (S): N 121.732 121.732 121.254 0.478 RESID 65 (S): HA 4.789 4.789 5.040 -0.251 RESID 65 (S): C 172.796 172.796 172.532 0.264 RESID 65 (S): CA 56.112 56.112 56.289 -0.177 RESID 65 (S): CB 63.169 63.169 64.790 -1.621 RESID 65 (S): H 8.620 8.620 7.869 0.751 N HA C CA CB H RESID 3 (L): 5.021 0.210 1.592 0.663 1.427 0.691 RESID 4 (G): 5.331 ----- 0.170 0.505 ----- 0.553 RESID 5 (S): -1.032 0.060 -1.553 -0.012 -1.681 -0.097 RESID 6 (P): ----- 0.100 ----- -1.002 -0.259 ----- RESID 7 (E): 6.077 -0.295 -0.494 1.408 1.794 0.179 RESID 8 (E): 1.114 0.168 ----- -2.009 0.251 0.136 RESID 9 (T): 5.361 -0.163 0.314 0.661 -2.490 1.183 RESID 10 (V): 5.274 -0.281 1.012 1.654 -1.534 -0.179 RESID 11 (V): 0.362 -0.169 -1.255 -1.600 -0.519 0.197 RESID 12 (I): -0.345 -0.045 0.452 -0.725 0.817 0.538 RESID 13 (A): -3.678 0.020 ----- -0.516 -0.079 -0.860 RESID 14 (L): 2.093 -0.278 -0.867 -0.881 1.051 0.422 RESID 15 (Y): -4.860 0.022 -0.700 -2.421 0.161 -0.929 RESID 16 (D): -3.223 -0.228 1.007 -0.382 -0.083 -0.359 RESID 17 (Y): -1.967 0.591 -0.704 -1.219 2.200 0.826 RESID 18 (Q): 0.219 0.295 -0.107 -0.175 -2.170 0.338 RESID 19 (T): -2.205 0.104 ----- -1.234 -0.855 0.013 RESID 20 (N): -0.187 0.142 ----- -1.376 0.379 0.032 RESID 21 (D): 4.588 -0.248 1.317 0.278 0.296 0.629 RESID 22 (P): ----- 0.177 ----- 0.093 -0.340 ----- RESID 23 (Q): -1.628 0.375 ----- -2.007 0.687 0.320 RESID 24 (E): 3.852 0.431 -0.891 -0.128 1.526 0.271 RESID 25 (L): 1.383 -0.252 ----- 0.021 0.626 -1.294 RESID 26 (A): 3.528 -0.119 ----- 0.821 -1.646 -0.501 RESID 27 (L): -4.563 0.211 ----- -0.993 0.809 0.727 RESID 28 (R): 2.265 0.263 0.091 -0.130 -0.605 -0.303 RESID 29 (R): 0.111 -0.582 -0.399 0.345 -0.255 0.211 RESID 30 (N): -2.435 -0.125 ----- 1.321 -0.706 0.489 RESID 31 (E): 4.250 -0.154 ----- 1.447 -3.626 0.252 RESID 32 (E): -3.325 -0.188 0.296 -0.481 -0.300 -0.449 RESID 33 (Y): -1.568 -0.381 -1.341 -0.374 -0.275 0.319 RESID 34 (C): -3.847 0.482 0.646 -2.227 0.419 0.115 RESID 35 (L): 0.827 0.229 ----- -0.874 1.111 0.315 RESID 36 (L): 0.643 0.033 0.415 -0.194 -0.716 -0.132 RESID 37 (D): -5.332 -0.121 1.114 0.852 -0.289 -0.437 RESID 38 (S): 4.124 0.089 0.043 -0.008 -1.317 0.477 RESID 39 (S): -1.021 -0.269 0.794 1.907 -0.668 0.439 RESID 40 (E): 7.806 0.180 1.012 -0.651 -2.509 1.472 RESID 41 (I): -5.605 0.575 1.946 -0.004 0.319 -0.551 RESID 42 (H): -1.666 0.007 -0.248 -1.865 1.025 0.254 RESID 43 (W): 6.924 0.162 0.331 -0.215 0.829 -0.034 RESID 44 (W): -0.128 0.292 -1.332 -1.597 0.530 0.128 RESID 45 (R): -3.175 -0.241 0.741 -1.218 1.383 -0.355 RESID 46 (V): 0.565 0.206 -0.722 0.325 0.641 -0.026 RESID 47 (Q): -1.333 0.594 0.701 -0.716 2.143 0.375 RESID 48 (D): -1.373 0.081 1.275 -1.624 0.886 0.265 RESID 49 (R): -1.273 -0.138 0.911 0.418 -0.517 0.172 RESID 50 (N): 1.078 0.046 ----- -1.158 -0.580 -0.008 RESID 51 (G): 0.429 ----- ----- 0.646 ----- 0.107 RESID 52 (H): 3.709 -0.067 -0.110 0.406 -2.683 0.488 RESID 53 (E): -4.385 0.457 0.484 -1.373 1.397 -0.197 RESID 54 (G): -4.090 ----- ----- 0.090 ----- -0.403 RESID 55 (Y): 0.964 -0.023 0.378 0.915 -0.189 0.526 RESID 56 (V): -2.556 0.312 -1.561 -0.862 -1.484 0.277 RESID 57 (P): ----- -0.735 ----- -1.246 -1.249 ----- RESID 58 (S): 1.567 -0.865 0.054 -0.151 -1.485 -0.180 RESID 59 (S): -1.844 0.010 ----- -1.108 -0.385 -0.717 RESID 60 (Y): 4.412 -0.271 0.009 0.827 -1.587 0.133 RESID 61 (L): -0.660 -0.097 0.193 -0.035 0.390 -0.506 RESID 62 (V): -6.340 0.185 -0.856 0.714 -0.321 -0.259 RESID 63 (E): -3.603 0.191 0.094 0.101 0.272 0.045 RESID 64 (K): -3.058 -0.090 0.726 0.492 2.066 -0.078 RESID 65 (S): 0.478 -0.251 0.264 -0.177 -1.621 0.751 DATA CS_STAT_INFO N RMS: 3.403 ppm Count: 60 Average Difference: -0.034 +/- 3.432 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 67 Average Difference: -0.003 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 45 Average Difference: -0.116 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 64 Average Difference: 0.285 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 61 Average Difference: 0.155 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 60 Average Difference: -0.097 +/- 0.495 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.540 -0.086 RESID 2 (P): CA 62.989 62.989 62.576 0.413 RESID 2 (P): CB 32.198 32.198 32.653 -0.455 RESID 3 (L): N 122.257 122.257 122.779 -0.522 RESID 3 (L): HA 4.306 4.306 4.496 -0.190 RESID 3 (L): C 177.896 177.896 176.548 1.348 RESID 3 (L): CA 55.428 55.428 54.950 0.478 RESID 3 (L): CB 41.933 41.933 41.875 0.058 RESID 3 (L): H 8.577 8.577 8.415 0.162 RESID 4 (G): N 110.428 110.428 111.831 -1.403 RESID 4 (G): C 173.937 173.937 173.437 0.500 RESID 4 (G): CA 45.110 45.110 45.269 -0.159 RESID 4 (G): H 8.556 8.556 8.609 -0.053 RESID 5 (S): N 117.126 117.126 116.759 0.367 RESID 5 (S): HA 4.763 4.763 4.870 -0.107 RESID 5 (S): C 172.943 172.943 172.544 0.399 RESID 5 (S): CA 56.352 56.352 55.845 0.507 RESID 5 (S): CB 63.008 63.008 64.564 -1.556 RESID 5 (S): H 8.045 8.045 7.944 0.101 RESID 6 (P): HA 4.454 4.454 4.483 -0.029 RESID 6 (P): CA 63.333 63.333 63.136 0.197 RESID 6 (P): CB 31.786 31.786 30.200 1.586 RESID 7 (E): N 119.707 119.707 121.771 -2.064 RESID 7 (E): HA 4.255 4.255 4.607 -0.352 RESID 7 (E): C 176.152 176.152 176.071 0.081 RESID 7 (E): CA 56.244 56.244 55.423 0.821 RESID 7 (E): CB 29.729 29.729 31.223 -1.494 RESID 7 (E): H 8.362 8.362 8.045 0.317 RESID 8 (E): N 121.201 121.201 123.877 -2.676 RESID 8 (E): HA 4.293 4.293 4.570 -0.277 RESID 8 (E): CA 56.216 56.216 56.364 -0.147 RESID 8 (E): CB 30.152 30.152 30.978 -0.826 RESID 8 (E): H 8.204 8.204 8.735 -0.531 RESID 9 (T): N 120.092 120.092 116.508 3.584 RESID 9 (T): HA 4.382 4.382 4.631 -0.249 RESID 9 (T): C 172.862 172.862 172.526 0.336 RESID 9 (T): CA 62.473 62.473 61.767 0.706 RESID 9 (T): CB 69.635 69.635 71.787 -2.152 RESID 9 (T): H 8.721 8.721 7.891 0.831 RESID 10 (V): N 128.029 128.029 122.329 5.700 RESID 10 (V): HA 4.788 4.788 4.941 -0.153 RESID 10 (V): C 175.761 175.761 174.772 0.989 RESID 10 (V): CA 61.658 61.658 59.911 1.746 RESID 10 (V): CB 32.897 32.897 34.450 -1.553 RESID 10 (V): H 8.686 8.686 8.820 -0.134 RESID 11 (V): N 119.001 119.001 119.043 -0.042 RESID 11 (V): HA 5.253 5.253 5.360 -0.107 RESID 11 (V): C 173.464 173.464 174.689 -1.225 RESID 11 (V): CA 57.635 57.635 59.594 -1.959 RESID 11 (V): CB 35.021 35.021 35.607 -0.586 RESID 11 (V): H 9.205 9.205 8.928 0.277 RESID 12 (I): N 121.019 121.019 121.460 -0.441 RESID 12 (I): HA 5.075 5.075 5.091 -0.016 RESID 12 (I): C 176.267 176.267 175.831 0.436 RESID 12 (I): CA 58.517 58.517 59.086 -0.569 RESID 12 (I): CB 40.875 40.875 40.115 0.760 RESID 12 (I): H 9.408 9.408 8.793 0.615 RESID 13 (A): N 125.370 125.370 129.125 -3.755 RESID 13 (A): HA 4.997 4.997 4.953 0.044 RESID 13 (A): CA 51.284 51.284 51.732 -0.448 RESID 13 (A): CB 20.026 20.026 19.914 0.112 RESID 13 (A): H 8.174 8.174 8.992 -0.818 RESID 14 (L): N 126.292 126.292 122.836 3.456 RESID 14 (L): HA 3.891 3.891 4.118 -0.227 RESID 14 (L): C 175.664 175.664 176.093 -0.429 RESID 14 (L): CA 55.631 55.631 56.108 -0.477 RESID 14 (L): CB 43.662 43.662 42.227 1.435 RESID 14 (L): H 9.409 9.409 8.364 1.045 RESID 15 (Y): N 110.511 110.511 113.428 -2.917 RESID 15 (Y): HA 4.729 4.729 4.700 0.029 RESID 15 (Y): C 173.709 173.709 173.954 -0.245 RESID 15 (Y): CA 53.305 53.305 56.287 -2.982 RESID 15 (Y): CB 42.243 42.243 41.988 0.255 RESID 15 (Y): H 6.906 6.906 7.505 -0.599 RESID 16 (D): N 117.114 117.114 121.586 -4.472 RESID 16 (D): HA 4.438 4.438 4.648 -0.210 RESID 16 (D): C 175.990 175.990 175.213 0.777 RESID 16 (D): CA 54.348 54.348 54.226 0.122 RESID 16 (D): CB 39.512 39.512 40.072 -0.559 RESID 16 (D): H 8.282 8.282 8.616 -0.334 RESID 17 (Y): N 121.848 121.848 126.209 -4.361 RESID 17 (Y): HA 4.915 4.915 4.424 0.491 RESID 17 (Y): C 173.775 173.775 174.450 -0.675 RESID 17 (Y): CA 57.555 57.555 58.485 -0.930 RESID 17 (Y): CB 42.072 42.072 40.238 1.834 RESID 17 (Y): H 8.722 8.722 7.797 0.925 RESID 18 (Q): N 126.102 126.102 124.883 1.219 RESID 18 (Q): HA 4.512 4.512 4.228 0.284 RESID 18 (Q): C 173.896 173.896 174.041 -0.145 RESID 18 (Q): CA 54.011 54.011 54.499 -0.488 RESID 18 (Q): CB 29.729 29.729 31.735 -2.006 RESID 18 (Q): H 7.966 7.966 7.632 0.334 RESID 19 (T): N 114.963 114.963 117.577 -2.614 RESID 19 (T): HA 4.333 4.333 4.236 0.097 RESID 19 (T): CA 59.704 59.704 61.414 -1.710 RESID 19 (T): CB 68.914 68.914 69.786 -0.872 RESID 19 (T): H 7.959 7.959 7.980 -0.021 RESID 20 (N): N 121.557 121.557 121.114 0.443 RESID 20 (N): HA 4.909 4.909 4.768 0.141 RESID 20 (N): CA 52.183 52.183 53.609 -1.426 RESID 20 (N): CB 39.673 39.673 39.465 0.208 RESID 20 (N): H 8.707 8.707 8.652 0.055 RESID 21 (D): N 124.744 124.744 118.708 6.036 RESID 21 (D): HA 4.859 4.859 5.022 -0.163 RESID 21 (D): C 176.104 176.104 174.994 1.110 RESID 21 (D): CA 51.806 51.806 51.924 -0.118 RESID 21 (D): CB 42.907 42.907 43.309 -0.402 RESID 21 (D): H 8.337 8.337 7.713 0.624 RESID 22 (P): HA 4.498 4.498 4.317 0.181 RESID 22 (P): CA 64.412 64.412 64.284 0.128 RESID 22 (P): CB 32.198 32.198 32.366 -0.168 RESID 23 (Q): N 116.081 116.081 117.768 -1.687 RESID 23 (Q): HA 4.564 4.564 4.188 0.376 RESID 23 (Q): CA 55.894 55.894 58.100 -2.206 RESID 23 (Q): CB 29.403 29.403 28.804 0.599 RESID 23 (Q): H 8.906 8.906 8.541 0.365 RESID 24 (E): N 120.362 120.362 116.578 3.784 RESID 24 (E): HA 5.357 5.357 4.886 0.471 RESID 24 (E): C 174.507 174.507 175.683 -1.176 RESID 24 (E): CA 55.002 55.002 54.532 0.470 RESID 24 (E): CB 33.242 33.242 31.058 2.184 RESID 24 (E): H 7.892 7.892 7.649 0.243 RESID 25 (L): N 121.981 121.981 120.879 1.102 RESID 25 (L): HA 4.397 4.397 4.623 -0.226 RESID 25 (L): CA 53.209 53.209 53.136 0.073 RESID 25 (L): CB 45.446 45.446 44.526 0.920 RESID 25 (L): H 7.556 7.556 8.837 -1.281 RESID 26 (A): N 124.532 124.532 121.127 3.405 RESID 26 (A): HA 4.579 4.579 4.672 -0.093 RESID 26 (A): CA 51.605 51.605 50.730 0.875 RESID 26 (A): CB 19.224 19.224 21.078 -1.854 RESID 26 (A): H 7.822 7.822 8.247 -0.425 RESID 27 (L): N 116.990 116.990 120.738 -3.748 RESID 27 (L): HA 5.016 5.016 4.781 0.235 RESID 27 (L): CA 52.773 52.773 53.724 -0.951 RESID 27 (L): CB 45.090 45.090 44.312 0.778 RESID 27 (L): H 8.665 8.665 7.983 0.682 RESID 28 (R): N 123.396 123.396 120.033 3.363 RESID 28 (R): HA 4.977 4.977 4.777 0.200 RESID 28 (R): C 174.617 174.617 175.015 -0.398 RESID 28 (R): CA 53.546 53.546 53.670 -0.124 RESID 28 (R): CB 32.304 32.304 33.190 -0.886 RESID 28 (R): H 8.317 8.317 8.477 -0.160 RESID 29 (R): N 123.761 123.761 124.002 -0.241 RESID 29 (R): HA 3.355 3.355 3.911 -0.556 RESID 29 (R): C 176.348 176.348 176.809 -0.461 RESID 29 (R): CA 57.956 57.956 57.752 0.205 RESID 29 (R): CB 30.210 30.210 30.480 -0.270 RESID 29 (R): H 8.893 8.893 8.701 0.192 RESID 30 (N): N 117.450 117.450 120.588 -3.138 RESID 30 (N): HA 4.222 4.222 4.300 -0.078 RESID 30 (N): CA 55.647 55.647 54.456 1.191 RESID 30 (N): CB 37.437 37.437 37.741 -0.304 RESID 30 (N): H 9.223 9.223 8.811 0.412 RESID 31 (E): N 122.520 122.520 116.632 5.888 RESID 31 (E): HA 4.394 4.394 4.544 -0.150 RESID 31 (E): CA 56.585 56.585 54.435 2.150 RESID 31 (E): CB 29.606 29.606 33.335 -3.729 RESID 31 (E): H 8.396 8.396 7.911 0.485 RESID 32 (E): N 118.984 118.984 119.952 -0.968 RESID 32 (E): HA 5.023 5.023 5.308 -0.285 RESID 32 (E): C 175.566 175.566 175.164 0.402 RESID 32 (E): CA 54.853 54.853 55.037 -0.184 RESID 32 (E): CB 31.733 31.733 32.974 -1.241 RESID 32 (E): H 7.914 7.914 8.295 -0.381 RESID 33 (Y): N 118.809 118.809 118.482 0.327 RESID 33 (Y): HA 4.674 4.674 4.967 -0.293 RESID 33 (Y): C 174.198 174.198 175.237 -1.039 RESID 33 (Y): CA 56.432 56.432 57.156 -0.724 RESID 33 (Y): CB 41.998 41.998 42.601 -0.603 RESID 33 (Y): H 9.329 9.329 8.904 0.425 RESID 34 (C): N 119.825 119.825 123.782 -3.957 RESID 34 (C): HA 4.940 4.940 4.512 0.428 RESID 34 (C): C 174.931 174.931 174.350 0.581 RESID 34 (C): CA 57.934 57.934 60.324 -2.390 RESID 34 (C): CB 28.335 28.335 28.003 0.332 RESID 34 (C): H 9.087 9.087 9.098 -0.011 RESID 35 (L): N 128.148 128.148 128.073 0.075 RESID 35 (L): HA 4.321 4.321 4.081 0.240 RESID 35 (L): CA 55.429 55.429 56.310 -0.881 RESID 35 (L): CB 42.920 42.920 41.840 1.080 RESID 35 (L): H 8.936 8.936 8.526 0.410 RESID 36 (L): N 126.934 126.934 125.491 1.443 RESID 36 (L): HA 4.532 4.532 4.536 -0.004 RESID 36 (L): C 177.391 177.391 176.962 0.429 RESID 36 (L): CA 55.300 55.300 55.301 -0.001 RESID 36 (L): CB 42.714 42.714 43.373 -0.659 RESID 36 (L): H 8.853 8.853 8.896 -0.043 RESID 37 (D): N 115.232 115.232 120.572 -5.340 RESID 37 (D): HA 4.750 4.750 4.836 -0.086 RESID 37 (D): C 175.028 175.028 173.873 1.155 RESID 37 (D): CA 54.452 54.452 53.758 0.694 RESID 37 (D): CB 43.405 43.405 43.845 -0.440 RESID 37 (D): H 7.532 7.532 7.960 -0.428 RESID 38 (S): N 123.573 123.573 118.702 4.871 RESID 38 (S): HA 4.063 4.063 3.949 0.114 RESID 38 (S): C 173.969 173.969 173.875 0.094 RESID 38 (S): CA 56.644 56.644 56.908 -0.264 RESID 38 (S): CB 62.046 62.046 63.504 -1.458 RESID 38 (S): H 8.947 8.947 8.467 0.480 RESID 39 (S): N 118.573 118.573 119.553 -0.980 RESID 39 (S): HA 4.063 4.063 4.278 -0.215 RESID 39 (S): C 175.322 175.322 174.102 1.220 RESID 39 (S): CA 61.512 61.512 60.369 1.143 RESID 39 (S): CB 63.154 63.154 63.597 -0.443 RESID 39 (S): H 8.554 8.554 8.219 0.335 RESID 40 (E): N 124.126 124.126 117.987 6.139 RESID 40 (E): HA 4.706 4.706 4.298 0.408 RESID 40 (E): C 176.625 176.625 175.960 0.665 RESID 40 (E): CA 55.230 55.230 55.815 -0.584 RESID 40 (E): CB 29.889 29.889 32.159 -2.270 RESID 40 (E): H 8.791 8.791 7.260 1.531 RESID 41 (I): N 117.418 117.418 122.807 -5.389 RESID 41 (I): HA 4.008 4.008 3.385 0.623 RESID 41 (I): C 178.417 178.417 176.269 2.148 RESID 41 (I): CA 64.291 64.291 64.088 0.203 RESID 41 (I): CB 38.069 38.069 37.621 0.448 RESID 41 (I): H 8.193 8.193 8.483 -0.290 RESID 42 (H): N 116.423 116.423 117.364 -0.941 RESID 42 (H): HA 4.363 4.363 4.381 -0.018 RESID 42 (H): C 175.419 175.419 176.021 -0.602 RESID 42 (H): CA 57.635 57.635 58.176 -0.541 RESID 42 (H): CB 30.931 30.931 29.686 1.245 RESID 42 (H): H 8.647 8.647 7.785 0.862 RESID 43 (W): N 121.017 121.017 114.415 6.602 RESID 43 (W): HA 5.171 5.171 5.005 0.166 RESID 43 (W): C 174.198 174.198 173.671 0.527 RESID 43 (W): CA 55.711 55.711 56.080 -0.369 RESID 43 (W): CB 31.733 31.733 30.855 0.878 RESID 43 (W): H 7.448 7.448 7.441 0.007 RESID 44 (W): N 124.515 124.515 124.674 -0.159 RESID 44 (W): HA 5.530 5.530 5.202 0.328 RESID 44 (W): C 174.637 174.637 176.049 -1.412 RESID 44 (W): CA 53.242 53.242 54.792 -1.550 RESID 44 (W): CB 32.245 32.245 31.517 0.728 RESID 44 (W): H 9.259 9.259 9.081 0.178 RESID 45 (R): N 122.961 122.961 125.762 -2.801 RESID 45 (R): HA 4.725 4.725 4.933 -0.208 RESID 45 (R): C 175.760 175.760 175.260 0.500 RESID 45 (R): CA 55.069 55.069 55.743 -0.674 RESID 45 (R): CB 32.295 32.295 30.401 1.895 RESID 45 (R): H 8.893 8.893 9.210 -0.317 RESID 46 (V): N 119.847 119.847 117.429 2.418 RESID 46 (V): HA 5.397 5.397 5.068 0.329 RESID 46 (V): C 172.878 172.878 173.794 -0.916 RESID 46 (V): CA 58.437 58.437 59.194 -0.757 RESID 46 (V): CB 36.644 36.644 36.412 0.232 RESID 46 (V): H 8.842 8.842 8.931 -0.089 RESID 47 (Q): N 118.413 118.413 120.293 -1.880 RESID 47 (Q): HA 5.676 5.676 5.064 0.612 RESID 47 (Q): C 176.056 176.056 175.057 0.999 RESID 47 (Q): CA 53.359 53.359 53.913 -0.554 RESID 47 (Q): CB 34.650 34.650 32.857 1.793 RESID 47 (Q): H 8.946 8.946 8.690 0.256 RESID 48 (D): N 125.868 125.868 127.513 -1.645 RESID 48 (D): HA 5.055 5.055 4.888 0.167 RESID 48 (D): C 178.107 178.107 176.549 1.558 RESID 48 (D): CA 52.421 52.421 54.312 -1.891 RESID 48 (D): CB 42.920 42.920 42.085 0.835 RESID 48 (D): H 9.215 9.215 8.827 0.388 RESID 49 (R): N 117.439 117.439 118.191 -0.752 RESID 49 (R): HA 4.188 4.188 4.359 -0.171 RESID 49 (R): C 176.658 176.658 175.571 1.087 RESID 49 (R): CA 57.315 57.315 56.673 0.642 RESID 49 (R): CB 29.160 29.160 29.409 -0.249 RESID 49 (R): H 8.927 8.927 8.711 0.216 RESID 50 (N): N 117.432 117.432 116.603 0.829 RESID 50 (N): HA 4.884 4.884 4.827 0.057 RESID 50 (N): CA 52.473 52.473 53.572 -1.099 RESID 50 (N): CB 39.704 39.704 40.093 -0.389 RESID 50 (N): H 8.297 8.297 8.246 0.051 RESID 51 (G): N 107.556 107.556 107.173 0.383 RESID 51 (G): CA 45.298 45.298 44.669 0.629 RESID 51 (G): H 8.134 8.134 8.033 0.101 RESID 52 (H): N 121.945 121.945 118.408 3.537 RESID 52 (H): HA 4.801 4.801 4.866 -0.065 RESID 52 (H): C 173.644 173.644 173.755 -0.111 RESID 52 (H): CA 55.069 55.069 54.642 0.427 RESID 52 (H): CB 28.766 28.766 31.353 -2.587 RESID 52 (H): H 8.628 8.628 8.122 0.506 RESID 53 (E): N 120.372 120.372 124.972 -4.600 RESID 53 (E): HA 5.797 5.797 5.268 0.529 RESID 53 (E): C 176.136 176.136 175.657 0.479 RESID 53 (E): CA 53.866 53.866 55.322 -1.456 RESID 53 (E): CB 34.059 34.059 32.239 1.819 RESID 53 (E): H 8.742 8.742 8.887 -0.145 RESID 54 (G): N 105.868 105.868 110.025 -4.157 RESID 54 (G): CA 45.240 45.240 45.076 0.164 RESID 54 (G): H 8.456 8.456 8.846 -0.390 RESID 55 (Y): N 119.076 119.076 117.997 1.079 RESID 55 (Y): HA 5.340 5.340 5.344 -0.004 RESID 55 (Y): C 176.152 176.152 175.791 0.361 RESID 55 (Y): CA 58.838 58.838 57.890 0.948 RESID 55 (Y): CB 40.715 40.715 40.982 -0.267 RESID 55 (Y): H 8.862 8.862 8.491 0.371 RESID 56 (V): N 112.136 112.136 114.535 -2.399 RESID 56 (V): HA 4.831 4.831 4.527 0.304 RESID 56 (V): C 172.084 172.084 173.645 -1.561 RESID 56 (V): CA 57.466 57.466 58.322 -0.856 RESID 56 (V): CB 33.363 33.363 34.877 -1.514 RESID 56 (V): H 9.177 9.177 8.894 0.283 RESID 57 (P): HA 3.815 3.815 4.603 -0.788 RESID 57 (P): CA 61.271 61.271 62.459 -1.188 RESID 57 (P): CB 30.548 30.548 31.805 -1.257 RESID 58 (S): N 122.141 122.141 120.911 1.230 RESID 58 (S): HA 2.809 2.809 3.675 -0.866 RESID 58 (S): C 176.101 176.101 176.144 -0.043 RESID 58 (S): CA 60.150 60.150 60.672 -0.522 RESID 58 (S): CB 60.053 60.053 61.447 -1.394 RESID 58 (S): H 7.825 7.825 8.041 -0.216 RESID 59 (S): N 114.671 114.671 116.945 -2.274 RESID 59 (S): HA 4.116 4.116 4.121 -0.005 RESID 59 (S): CA 59.400 59.400 60.552 -1.152 RESID 59 (S): CB 62.527 62.527 62.979 -0.452 RESID 59 (S): H 7.771 7.771 8.504 -0.733 RESID 60 (Y): N 122.029 122.029 117.705 4.324 RESID 60 (Y): HA 4.512 4.512 4.761 -0.249 RESID 60 (Y): C 174.036 174.036 174.139 -0.103 RESID 60 (Y): CA 57.796 57.796 56.996 0.800 RESID 60 (Y): CB 37.427 37.427 38.839 -1.412 RESID 60 (Y): H 7.609 7.609 7.484 0.125 RESID 61 (L): N 119.136 119.136 120.239 -1.103 RESID 61 (L): HA 5.403 5.403 5.444 -0.041 RESID 61 (L): C 175.794 175.794 174.955 0.839 RESID 61 (L): CA 53.465 53.465 53.696 -0.231 RESID 61 (L): CB 46.585 46.585 46.626 -0.041 RESID 61 (L): H 7.307 7.307 7.967 -0.660 RESID 62 (V): N 116.156 116.156 121.935 -5.779 RESID 62 (V): HA 4.630 4.630 4.446 0.184 RESID 62 (V): C 174.165 174.165 174.966 -0.801 RESID 62 (V): CA 59.640 59.640 58.964 0.676 RESID 62 (V): CB 35.663 35.663 35.842 -0.179 RESID 62 (V): H 8.635 8.635 8.696 -0.061 RESID 63 (E): N 124.844 124.844 128.485 -3.641 RESID 63 (E): HA 4.418 4.418 4.216 0.202 RESID 63 (E): C 176.234 176.234 176.104 0.130 RESID 63 (E): CA 57.475 57.475 57.398 0.077 RESID 63 (E): CB 30.049 30.049 29.779 0.270 RESID 63 (E): H 8.884 8.884 8.825 0.059 RESID 64 (K): N 125.773 125.773 128.372 -2.599 RESID 64 (K): HA 4.179 4.179 4.289 -0.110 RESID 64 (K): C 176.038 176.038 175.337 0.701 RESID 64 (K): CA 56.803 56.803 56.230 0.573 RESID 64 (K): CB 33.578 33.578 31.928 1.650 RESID 64 (K): H 8.496 8.496 8.538 -0.042 RESID 65 (S): N 121.732 121.732 121.867 -0.135 RESID 65 (S): HA 4.789 4.789 4.733 0.056 RESID 65 (S): C 172.796 172.796 172.324 0.472 RESID 65 (S): CA 56.112 56.112 56.794 -0.682 RESID 65 (S): CB 63.169 63.169 63.676 -0.507 RESID 65 (S): H 8.620 8.620 8.045 0.575 N HA C CA CB H RESID 3 (L): -0.522 -0.190 1.348 0.478 0.058 0.162 RESID 4 (G): -1.403 ----- 0.500 -0.159 ----- -0.053 RESID 5 (S): 0.367 -0.107 0.399 0.507 -1.556 0.101 RESID 6 (P): ----- -0.029 ----- 0.197 1.586 ----- RESID 7 (E): -2.064 -0.352 0.081 0.821 -1.494 0.317 RESID 8 (E): -2.676 -0.277 ----- -0.147 -0.826 -0.531 RESID 9 (T): 3.584 -0.249 0.336 0.706 -2.152 0.831 RESID 10 (V): 5.700 -0.153 0.989 1.746 -1.553 -0.134 RESID 11 (V): -0.042 -0.107 -1.225 -1.959 -0.586 0.277 RESID 12 (I): -0.441 -0.016 0.436 -0.569 0.760 0.615 RESID 13 (A): -3.755 0.044 ----- -0.448 0.112 -0.818 RESID 14 (L): 3.456 -0.227 -0.429 -0.477 1.435 1.045 RESID 15 (Y): -2.917 0.029 -0.245 -2.982 0.255 -0.599 RESID 16 (D): -4.472 -0.210 0.777 0.122 -0.559 -0.334 RESID 17 (Y): -4.361 0.491 -0.675 -0.930 1.834 0.925 RESID 18 (Q): 1.219 0.284 -0.145 -0.488 -2.006 0.334 RESID 19 (T): -2.614 0.097 ----- -1.710 -0.872 -0.021 RESID 20 (N): 0.443 0.141 ----- -1.426 0.208 0.055 RESID 21 (D): 6.036 -0.163 1.110 -0.118 -0.402 0.624 RESID 22 (P): ----- 0.181 ----- 0.128 -0.168 ----- RESID 23 (Q): -1.687 0.376 ----- -2.206 0.599 0.365 RESID 24 (E): 3.784 0.471 -1.176 0.470 2.184 0.243 RESID 25 (L): 1.102 -0.226 ----- 0.073 0.920 -1.281 RESID 26 (A): 3.405 -0.093 ----- 0.875 -1.854 -0.425 RESID 27 (L): -3.748 0.235 ----- -0.951 0.778 0.682 RESID 28 (R): 3.363 0.200 -0.398 -0.124 -0.886 -0.160 RESID 29 (R): -0.241 -0.556 -0.461 0.205 -0.270 0.192 RESID 30 (N): -3.138 -0.078 ----- 1.191 -0.304 0.412 RESID 31 (E): 5.888 -0.150 ----- 2.150 -3.729 0.485 RESID 32 (E): -0.968 -0.285 0.402 -0.184 -1.241 -0.381 RESID 33 (Y): 0.327 -0.293 -1.039 -0.724 -0.603 0.425 RESID 34 (C): -3.957 0.428 0.581 -2.390 0.332 -0.011 RESID 35 (L): 0.075 0.240 ----- -0.881 1.080 0.410 RESID 36 (L): 1.443 -0.004 0.429 -0.001 -0.659 -0.043 RESID 37 (D): -5.340 -0.086 1.155 0.694 -0.440 -0.428 RESID 38 (S): 4.871 0.114 0.094 -0.264 -1.458 0.480 RESID 39 (S): -0.980 -0.215 1.220 1.143 -0.443 0.335 RESID 40 (E): 6.139 0.408 0.665 -0.584 -2.270 1.531 RESID 41 (I): -5.389 0.623 2.148 0.203 0.448 -0.290 RESID 42 (H): -0.941 -0.018 -0.602 -0.541 1.245 0.862 RESID 43 (W): 6.602 0.166 0.527 -0.369 0.878 0.007 RESID 44 (W): -0.159 0.328 -1.412 -1.550 0.728 0.178 RESID 45 (R): -2.801 -0.208 0.500 -0.674 1.895 -0.317 RESID 46 (V): 2.418 0.329 -0.916 -0.757 0.232 -0.089 RESID 47 (Q): -1.880 0.612 0.999 -0.554 1.793 0.256 RESID 48 (D): -1.645 0.167 1.558 -1.891 0.835 0.388 RESID 49 (R): -0.752 -0.171 1.087 0.642 -0.249 0.216 RESID 50 (N): 0.829 0.057 ----- -1.099 -0.389 0.051 RESID 51 (G): 0.383 ----- ----- 0.629 ----- 0.101 RESID 52 (H): 3.537 -0.065 -0.111 0.427 -2.587 0.506 RESID 53 (E): -4.600 0.529 0.479 -1.456 1.819 -0.145 RESID 54 (G): -4.157 ----- ----- 0.164 ----- -0.390 RESID 55 (Y): 1.079 -0.004 0.361 0.948 -0.267 0.371 RESID 56 (V): -2.399 0.304 -1.561 -0.856 -1.514 0.283 RESID 57 (P): ----- -0.788 ----- -1.188 -1.257 ----- RESID 58 (S): 1.230 -0.866 -0.043 -0.522 -1.394 -0.216 RESID 59 (S): -2.274 -0.005 ----- -1.152 -0.452 -0.733 RESID 60 (Y): 4.324 -0.249 -0.103 0.800 -1.412 0.125 RESID 61 (L): -1.103 -0.041 0.839 -0.231 -0.041 -0.660 RESID 62 (V): -5.779 0.184 -0.801 0.676 -0.179 -0.061 RESID 63 (E): -3.641 0.202 0.130 0.077 0.270 0.059 RESID 64 (K): -2.599 -0.110 0.701 0.573 1.650 -0.042 RESID 65 (S): -0.135 0.056 0.472 -0.682 -0.507 0.575 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 60 Average Difference: 0.233 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 67 Average Difference: -0.002 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 45 Average Difference: -0.200 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 64 Average Difference: 0.253 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 61 Average Difference: 0.215 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 60 Average Difference: -0.111 +/- 0.487 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.435 0.019 RESID 2 (P): CA 62.989 62.989 63.358 -0.369 RESID 2 (P): CB 32.198 32.198 32.098 0.100 RESID 3 (L): N 122.257 122.257 120.991 1.266 RESID 3 (L): HA 4.306 4.306 4.582 -0.276 RESID 3 (L): C 177.896 177.896 177.138 0.758 RESID 3 (L): CA 55.428 55.428 54.623 0.805 RESID 3 (L): CB 41.933 41.933 43.299 -1.366 RESID 3 (L): H 8.577 8.577 7.557 1.020 RESID 4 (G): N 110.428 110.428 111.909 -1.481 RESID 4 (G): C 173.937 173.937 174.531 -0.594 RESID 4 (G): CA 45.110 45.110 44.547 0.563 RESID 4 (G): H 8.556 8.556 8.670 -0.114 RESID 5 (S): N 117.126 117.126 117.380 -0.254 RESID 5 (S): HA 4.763 4.763 4.674 0.089 RESID 5 (S): C 172.943 172.943 173.710 -0.767 RESID 5 (S): CA 56.352 56.352 56.369 -0.017 RESID 5 (S): CB 63.008 63.008 63.241 -0.233 RESID 5 (S): H 8.045 8.045 7.694 0.351 RESID 6 (P): HA 4.454 4.454 4.423 0.031 RESID 6 (P): CA 63.333 63.333 63.051 0.282 RESID 6 (P): CB 31.786 31.786 29.716 2.070 RESID 7 (E): N 119.707 119.707 120.282 -0.575 RESID 7 (E): HA 4.255 4.255 4.642 -0.387 RESID 7 (E): C 176.152 176.152 175.880 0.272 RESID 7 (E): CA 56.244 56.244 55.554 0.690 RESID 7 (E): CB 29.729 29.729 30.192 -0.463 RESID 7 (E): H 8.362 8.362 8.201 0.161 RESID 8 (E): N 121.201 121.201 124.063 -2.862 RESID 8 (E): HA 4.293 4.293 4.514 -0.221 RESID 8 (E): CA 56.216 56.216 56.187 0.029 RESID 8 (E): CB 30.152 30.152 30.733 -0.581 RESID 8 (E): H 8.204 8.204 8.868 -0.664 RESID 9 (T): N 120.092 120.092 116.227 3.865 RESID 9 (T): HA 4.382 4.382 4.668 -0.286 RESID 9 (T): C 172.862 172.862 172.677 0.185 RESID 9 (T): CA 62.473 62.473 61.777 0.696 RESID 9 (T): CB 69.635 69.635 71.920 -2.285 RESID 9 (T): H 8.721 8.721 7.840 0.881 RESID 10 (V): N 128.029 128.029 123.060 4.969 RESID 10 (V): HA 4.788 4.788 5.059 -0.271 RESID 10 (V): C 175.761 175.761 174.722 1.039 RESID 10 (V): CA 61.658 61.658 60.031 1.627 RESID 10 (V): CB 32.897 32.897 34.585 -1.688 RESID 10 (V): H 8.686 8.686 8.905 -0.219 RESID 11 (V): N 119.001 119.001 118.749 0.252 RESID 11 (V): HA 5.253 5.253 5.425 -0.172 RESID 11 (V): C 173.464 173.464 174.674 -1.210 RESID 11 (V): CA 57.635 57.635 59.250 -1.615 RESID 11 (V): CB 35.021 35.021 35.566 -0.545 RESID 11 (V): H 9.205 9.205 9.034 0.171 RESID 12 (I): N 121.019 121.019 121.488 -0.469 RESID 12 (I): HA 5.075 5.075 5.129 -0.054 RESID 12 (I): C 176.267 176.267 175.802 0.465 RESID 12 (I): CA 58.517 58.517 59.267 -0.751 RESID 12 (I): CB 40.875 40.875 40.022 0.853 RESID 12 (I): H 9.408 9.408 8.834 0.574 RESID 13 (A): N 125.370 125.370 129.110 -3.740 RESID 13 (A): HA 4.997 4.997 4.960 0.037 RESID 13 (A): CA 51.284 51.284 51.778 -0.494 RESID 13 (A): CB 20.026 20.026 20.085 -0.059 RESID 13 (A): H 8.174 8.174 9.051 -0.877 RESID 14 (L): N 126.292 126.292 123.347 2.945 RESID 14 (L): HA 3.891 3.891 4.166 -0.275 RESID 14 (L): C 175.664 175.664 176.127 -0.463 RESID 14 (L): CA 55.631 55.631 55.675 -0.043 RESID 14 (L): CB 43.662 43.662 42.512 1.150 RESID 14 (L): H 9.409 9.409 8.532 0.877 RESID 15 (Y): N 110.511 110.511 114.191 -3.680 RESID 15 (Y): HA 4.729 4.729 4.723 0.006 RESID 15 (Y): C 173.709 173.709 173.964 -0.255 RESID 15 (Y): CA 53.305 53.305 56.161 -2.856 RESID 15 (Y): CB 42.243 42.243 42.179 0.064 RESID 15 (Y): H 6.906 6.906 7.632 -0.726 RESID 16 (D): N 117.114 117.114 120.854 -3.740 RESID 16 (D): HA 4.438 4.438 4.615 -0.177 RESID 16 (D): C 175.990 175.990 175.511 0.479 RESID 16 (D): CA 54.348 54.348 54.657 -0.309 RESID 16 (D): CB 39.512 39.512 39.585 -0.073 RESID 16 (D): H 8.282 8.282 8.727 -0.445 RESID 17 (Y): N 121.848 121.848 124.806 -2.958 RESID 17 (Y): HA 4.915 4.915 4.267 0.648 RESID 17 (Y): C 173.775 173.775 174.518 -0.743 RESID 17 (Y): CA 57.555 57.555 58.687 -1.132 RESID 17 (Y): CB 42.072 42.072 39.610 2.462 RESID 17 (Y): H 8.722 8.722 7.942 0.780 RESID 18 (Q): N 126.102 126.102 125.944 0.158 RESID 18 (Q): HA 4.512 4.512 4.307 0.205 RESID 18 (Q): C 173.896 173.896 173.837 0.059 RESID 18 (Q): CA 54.011 54.011 54.288 -0.277 RESID 18 (Q): CB 29.729 29.729 31.634 -1.905 RESID 18 (Q): H 7.966 7.966 7.851 0.115 RESID 19 (T): N 114.963 114.963 117.214 -2.251 RESID 19 (T): HA 4.333 4.333 4.371 -0.038 RESID 19 (T): CA 59.704 59.704 60.818 -1.114 RESID 19 (T): CB 68.914 68.914 69.816 -0.902 RESID 19 (T): H 7.959 7.959 8.148 -0.189 RESID 20 (N): N 121.557 121.557 121.113 0.444 RESID 20 (N): HA 4.909 4.909 4.798 0.111 RESID 20 (N): CA 52.183 52.183 53.400 -1.217 RESID 20 (N): CB 39.673 39.673 39.143 0.530 RESID 20 (N): H 8.707 8.707 8.641 0.066 RESID 21 (D): N 124.744 124.744 120.152 4.592 RESID 21 (D): HA 4.859 4.859 5.071 -0.212 RESID 21 (D): C 176.104 176.104 174.790 1.314 RESID 21 (D): CA 51.806 51.806 51.451 0.355 RESID 21 (D): CB 42.907 42.907 43.076 -0.169 RESID 21 (D): H 8.337 8.337 7.731 0.606 RESID 22 (P): HA 4.498 4.498 4.316 0.182 RESID 22 (P): CA 64.412 64.412 63.971 0.441 RESID 22 (P): CB 32.198 32.198 32.237 -0.039 RESID 23 (Q): N 116.081 116.081 117.793 -1.712 RESID 23 (Q): HA 4.564 4.564 4.181 0.383 RESID 23 (Q): CA 55.894 55.894 57.560 -1.666 RESID 23 (Q): CB 29.403 29.403 28.857 0.546 RESID 23 (Q): H 8.906 8.906 8.498 0.408 RESID 24 (E): N 120.362 120.362 116.414 3.948 RESID 24 (E): HA 5.357 5.357 4.947 0.410 RESID 24 (E): C 174.507 174.507 175.283 -0.776 RESID 24 (E): CA 55.002 55.002 55.138 -0.136 RESID 24 (E): CB 33.242 33.242 31.930 1.312 RESID 24 (E): H 7.892 7.892 7.620 0.272 RESID 25 (L): N 121.981 121.981 120.694 1.287 RESID 25 (L): HA 4.397 4.397 4.647 -0.250 RESID 25 (L): CA 53.209 53.209 53.200 0.009 RESID 25 (L): CB 45.446 45.446 44.783 0.663 RESID 25 (L): H 7.556 7.556 8.871 -1.315 RESID 26 (A): N 124.532 124.532 120.995 3.537 RESID 26 (A): HA 4.579 4.579 4.692 -0.113 RESID 26 (A): CA 51.605 51.605 50.786 0.819 RESID 26 (A): CB 19.224 19.224 20.888 -1.664 RESID 26 (A): H 7.822 7.822 8.327 -0.505 RESID 27 (L): N 116.990 116.990 121.344 -4.354 RESID 27 (L): HA 5.016 5.016 4.821 0.195 RESID 27 (L): CA 52.773 52.773 53.690 -0.917 RESID 27 (L): CB 45.090 45.090 44.438 0.652 RESID 27 (L): H 8.665 8.665 7.939 0.726 RESID 28 (R): N 123.396 123.396 120.974 2.422 RESID 28 (R): HA 4.977 4.977 4.649 0.328 RESID 28 (R): C 174.617 174.617 174.260 0.357 RESID 28 (R): CA 53.546 53.546 54.338 -0.792 RESID 28 (R): CB 32.304 32.304 33.248 -0.945 RESID 28 (R): H 8.317 8.317 8.569 -0.252 RESID 29 (R): N 123.761 123.761 124.404 -0.643 RESID 29 (R): HA 3.355 3.355 3.935 -0.580 RESID 29 (R): C 176.348 176.348 176.252 0.096 RESID 29 (R): CA 57.956 57.956 57.507 0.449 RESID 29 (R): CB 30.210 30.210 30.357 -0.147 RESID 29 (R): H 8.893 8.893 8.727 0.166 RESID 30 (N): N 117.450 117.450 118.347 -0.897 RESID 30 (N): HA 4.222 4.222 4.339 -0.117 RESID 30 (N): CA 55.647 55.647 54.438 1.209 RESID 30 (N): CB 37.437 37.437 37.589 -0.152 RESID 30 (N): H 9.223 9.223 8.711 0.512 RESID 31 (E): N 122.520 122.520 118.421 4.099 RESID 31 (E): HA 4.394 4.394 4.569 -0.175 RESID 31 (E): CA 56.585 56.585 55.160 1.425 RESID 31 (E): CB 29.606 29.606 33.391 -3.785 RESID 31 (E): H 8.396 8.396 8.134 0.262 RESID 32 (E): N 118.984 118.984 122.293 -3.309 RESID 32 (E): HA 5.023 5.023 5.214 -0.191 RESID 32 (E): C 175.566 175.566 175.265 0.301 RESID 32 (E): CA 54.853 54.853 55.341 -0.488 RESID 32 (E): CB 31.733 31.733 32.110 -0.377 RESID 32 (E): H 7.914 7.914 8.367 -0.453 RESID 33 (Y): N 118.809 118.809 119.682 -0.873 RESID 33 (Y): HA 4.674 4.674 5.006 -0.332 RESID 33 (Y): C 174.198 174.198 175.301 -1.103 RESID 33 (Y): CA 56.432 56.432 56.940 -0.508 RESID 33 (Y): CB 41.998 41.998 42.471 -0.473 RESID 33 (Y): H 9.329 9.329 9.029 0.300 RESID 34 (C): N 119.825 119.825 123.389 -3.564 RESID 34 (C): HA 4.940 4.940 4.575 0.365 RESID 34 (C): C 174.931 174.931 174.536 0.395 RESID 34 (C): CA 57.934 57.934 59.321 -1.387 RESID 34 (C): CB 28.335 28.335 26.840 1.494 RESID 34 (C): H 9.087 9.087 8.964 0.123 RESID 35 (L): N 128.148 128.148 128.145 0.003 RESID 35 (L): HA 4.321 4.321 4.090 0.231 RESID 35 (L): CA 55.429 55.429 56.137 -0.708 RESID 35 (L): CB 42.920 42.920 41.939 0.981 RESID 35 (L): H 8.936 8.936 8.663 0.273 RESID 36 (L): N 126.934 126.934 126.182 0.752 RESID 36 (L): HA 4.532 4.532 4.544 -0.012 RESID 36 (L): C 177.391 177.391 176.981 0.410 RESID 36 (L): CA 55.300 55.300 55.627 -0.327 RESID 36 (L): CB 42.714 42.714 43.794 -1.080 RESID 36 (L): H 8.853 8.853 8.958 -0.105 RESID 37 (D): N 115.232 115.232 119.753 -4.521 RESID 37 (D): HA 4.750 4.750 4.790 -0.040 RESID 37 (D): C 175.028 175.028 174.109 0.919 RESID 37 (D): CA 54.452 54.452 53.603 0.849 RESID 37 (D): CB 43.405 43.405 43.639 -0.234 RESID 37 (D): H 7.532 7.532 8.027 -0.495 RESID 38 (S): N 123.573 123.573 118.443 5.130 RESID 38 (S): HA 4.063 4.063 3.971 0.092 RESID 38 (S): C 173.969 173.969 173.931 0.038 RESID 38 (S): CA 56.644 56.644 56.822 -0.178 RESID 38 (S): CB 62.046 62.046 63.442 -1.396 RESID 38 (S): H 8.947 8.947 8.480 0.467 RESID 39 (S): N 118.573 118.573 119.922 -1.349 RESID 39 (S): HA 4.063 4.063 4.285 -0.222 RESID 39 (S): C 175.322 175.322 174.158 1.164 RESID 39 (S): CA 61.512 61.512 60.388 1.124 RESID 39 (S): CB 63.154 63.154 63.579 -0.425 RESID 39 (S): H 8.554 8.554 8.204 0.350 RESID 40 (E): N 124.126 124.126 117.787 6.339 RESID 40 (E): HA 4.706 4.706 4.310 0.396 RESID 40 (E): C 176.625 176.625 175.939 0.686 RESID 40 (E): CA 55.230 55.230 55.954 -0.724 RESID 40 (E): CB 29.889 29.889 32.311 -2.422 RESID 40 (E): H 8.791 8.791 7.246 1.545 RESID 41 (I): N 117.418 117.418 122.929 -5.511 RESID 41 (I): HA 4.008 4.008 3.379 0.629 RESID 41 (I): C 178.417 178.417 176.259 2.158 RESID 41 (I): CA 64.291 64.291 64.194 0.097 RESID 41 (I): CB 38.069 38.069 37.678 0.391 RESID 41 (I): H 8.193 8.193 8.463 -0.270 RESID 42 (H): N 116.423 116.423 117.341 -0.918 RESID 42 (H): HA 4.363 4.363 4.381 -0.018 RESID 42 (H): C 175.419 175.419 176.033 -0.614 RESID 42 (H): CA 57.635 57.635 58.193 -0.558 RESID 42 (H): CB 30.931 30.931 29.699 1.232 RESID 42 (H): H 8.647 8.647 7.795 0.852 RESID 43 (W): N 121.017 121.017 114.396 6.621 RESID 43 (W): HA 5.171 5.171 5.009 0.162 RESID 43 (W): C 174.198 174.198 173.671 0.527 RESID 43 (W): CA 55.711 55.711 56.056 -0.345 RESID 43 (W): CB 31.733 31.733 30.854 0.879 RESID 43 (W): H 7.448 7.448 7.477 -0.029 RESID 44 (W): N 124.515 124.515 124.583 -0.068 RESID 44 (W): HA 5.530 5.530 5.189 0.341 RESID 44 (W): C 174.637 174.637 176.028 -1.391 RESID 44 (W): CA 53.242 53.242 54.827 -1.585 RESID 44 (W): CB 32.245 32.245 31.586 0.659 RESID 44 (W): H 9.259 9.259 9.096 0.163 RESID 45 (R): N 122.961 122.961 126.160 -3.199 RESID 45 (R): HA 4.725 4.725 5.009 -0.284 RESID 45 (R): C 175.760 175.760 174.994 0.766 RESID 45 (R): CA 55.069 55.069 55.730 -0.661 RESID 45 (R): CB 32.295 32.295 30.487 1.808 RESID 45 (R): H 8.893 8.893 9.277 -0.384 RESID 46 (V): N 119.847 119.847 119.154 0.693 RESID 46 (V): HA 5.397 5.397 5.165 0.232 RESID 46 (V): C 172.878 172.878 173.747 -0.869 RESID 46 (V): CA 58.437 58.437 58.247 0.190 RESID 46 (V): CB 36.644 36.644 35.890 0.754 RESID 46 (V): H 8.842 8.842 8.883 -0.041 RESID 47 (Q): N 118.413 118.413 119.922 -1.509 RESID 47 (Q): HA 5.676 5.676 5.141 0.535 RESID 47 (Q): C 176.056 176.056 175.430 0.626 RESID 47 (Q): CA 53.359 53.359 54.054 -0.695 RESID 47 (Q): CB 34.650 34.650 32.526 2.124 RESID 47 (Q): H 8.946 8.946 8.584 0.362 RESID 48 (D): N 125.868 125.868 127.173 -1.305 RESID 48 (D): HA 5.055 5.055 4.937 0.118 RESID 48 (D): C 178.107 178.107 176.742 1.365 RESID 48 (D): CA 52.421 52.421 54.101 -1.680 RESID 48 (D): CB 42.920 42.920 42.226 0.694 RESID 48 (D): H 9.215 9.215 8.966 0.249 RESID 49 (R): N 117.439 117.439 117.472 -0.033 RESID 49 (R): HA 4.188 4.188 4.310 -0.122 RESID 49 (R): C 176.658 176.658 175.522 1.136 RESID 49 (R): CA 57.315 57.315 57.115 0.200 RESID 49 (R): CB 29.160 29.160 29.365 -0.205 RESID 49 (R): H 8.927 8.927 8.668 0.259 RESID 50 (N): N 117.432 117.432 117.583 -0.151 RESID 50 (N): HA 4.884 4.884 4.792 0.092 RESID 50 (N): CA 52.473 52.473 53.463 -0.990 RESID 50 (N): CB 39.704 39.704 39.817 -0.113 RESID 50 (N): H 8.297 8.297 8.313 -0.016 RESID 51 (G): N 107.556 107.556 107.015 0.541 RESID 51 (G): CA 45.298 45.298 44.658 0.640 RESID 51 (G): H 8.134 8.134 8.021 0.113 RESID 52 (H): N 121.945 121.945 117.774 4.171 RESID 52 (H): HA 4.801 4.801 4.846 -0.045 RESID 52 (H): C 173.644 173.644 173.687 -0.043 RESID 52 (H): CA 55.069 55.069 54.807 0.262 RESID 52 (H): CB 28.766 28.766 31.564 -2.798 RESID 52 (H): H 8.628 8.628 8.083 0.545 RESID 53 (E): N 120.372 120.372 124.772 -4.400 RESID 53 (E): HA 5.797 5.797 5.348 0.449 RESID 53 (E): C 176.136 176.136 176.016 0.120 RESID 53 (E): CA 53.866 53.866 55.481 -1.615 RESID 53 (E): CB 34.059 34.059 32.059 2.000 RESID 53 (E): H 8.742 8.742 8.847 -0.105 RESID 54 (G): N 105.868 105.868 109.956 -4.088 RESID 54 (G): CA 45.240 45.240 45.185 0.055 RESID 54 (G): H 8.456 8.456 8.926 -0.470 RESID 55 (Y): N 119.076 119.076 118.488 0.588 RESID 55 (Y): HA 5.340 5.340 5.361 -0.021 RESID 55 (Y): C 176.152 176.152 175.791 0.361 RESID 55 (Y): CA 58.838 58.838 57.724 1.114 RESID 55 (Y): CB 40.715 40.715 40.762 -0.047 RESID 55 (Y): H 8.862 8.862 8.262 0.600 RESID 56 (V): N 112.136 112.136 114.969 -2.833 RESID 56 (V): HA 4.831 4.831 4.549 0.282 RESID 56 (V): C 172.084 172.084 173.413 -1.329 RESID 56 (V): CA 57.466 57.466 57.877 -0.411 RESID 56 (V): CB 33.363 33.363 34.641 -1.278 RESID 56 (V): H 9.177 9.177 8.963 0.214 RESID 57 (P): HA 3.815 3.815 4.624 -0.809 RESID 57 (P): CA 61.271 61.271 62.390 -1.119 RESID 57 (P): CB 30.548 30.548 31.930 -1.381 RESID 58 (S): N 122.141 122.141 120.740 1.401 RESID 58 (S): HA 2.809 2.809 3.691 -0.882 RESID 58 (S): C 176.101 176.101 176.000 0.101 RESID 58 (S): CA 60.150 60.150 60.582 -0.432 RESID 58 (S): CB 60.053 60.053 61.500 -1.447 RESID 58 (S): H 7.825 7.825 7.993 -0.168 RESID 59 (S): N 114.671 114.671 117.532 -2.861 RESID 59 (S): HA 4.116 4.116 4.134 -0.018 RESID 59 (S): CA 59.400 59.400 60.420 -1.020 RESID 59 (S): CB 62.527 62.527 62.738 -0.211 RESID 59 (S): H 7.771 7.771 8.545 -0.774 RESID 60 (Y): N 122.029 122.029 117.799 4.230 RESID 60 (Y): HA 4.512 4.512 4.795 -0.283 RESID 60 (Y): C 174.036 174.036 174.025 0.011 RESID 60 (Y): CA 57.796 57.796 57.069 0.728 RESID 60 (Y): CB 37.427 37.427 39.077 -1.650 RESID 60 (Y): H 7.609 7.609 7.467 0.142 RESID 61 (L): N 119.136 119.136 120.057 -0.921 RESID 61 (L): HA 5.403 5.403 5.491 -0.088 RESID 61 (L): C 175.794 175.794 175.020 0.774 RESID 61 (L): CA 53.465 53.465 53.547 -0.082 RESID 61 (L): CB 46.585 46.585 46.253 0.332 RESID 61 (L): H 7.307 7.307 7.862 -0.555 RESID 62 (V): N 116.156 116.156 121.746 -5.590 RESID 62 (V): HA 4.630 4.630 4.443 0.187 RESID 62 (V): C 174.165 174.165 175.022 -0.857 RESID 62 (V): CA 59.640 59.640 58.855 0.785 RESID 62 (V): CB 35.663 35.663 35.848 -0.185 RESID 62 (V): H 8.635 8.635 8.691 -0.056 RESID 63 (E): N 124.844 124.844 128.482 -3.638 RESID 63 (E): HA 4.418 4.418 4.230 0.188 RESID 63 (E): C 176.234 176.234 176.106 0.128 RESID 63 (E): CA 57.475 57.475 57.356 0.119 RESID 63 (E): CB 30.049 30.049 29.785 0.264 RESID 63 (E): H 8.884 8.884 8.829 0.055 RESID 64 (K): N 125.773 125.773 128.567 -2.794 RESID 64 (K): HA 4.179 4.179 4.322 -0.143 RESID 64 (K): C 176.038 176.038 175.736 0.302 RESID 64 (K): CA 56.803 56.803 55.843 0.960 RESID 64 (K): CB 33.578 33.578 31.682 1.896 RESID 64 (K): H 8.496 8.496 8.677 -0.181 RESID 65 (S): N 121.732 121.732 122.754 -1.022 RESID 65 (S): HA 4.789 4.789 4.871 -0.082 RESID 65 (S): C 172.796 172.796 173.504 -0.708 RESID 65 (S): CA 56.112 56.112 55.959 0.153 RESID 65 (S): CB 63.169 63.169 63.717 -0.548 RESID 65 (S): H 8.620 8.620 8.084 0.536 N HA C CA CB H RESID 3 (L): 1.266 -0.276 0.758 0.805 -1.366 1.020 RESID 4 (G): -1.481 ----- -0.594 0.563 ----- -0.114 RESID 5 (S): -0.254 0.089 -0.767 -0.017 -0.233 0.351 RESID 6 (P): ----- 0.031 ----- 0.282 2.070 ----- RESID 7 (E): -0.575 -0.387 0.272 0.690 -0.463 0.161 RESID 8 (E): -2.862 -0.221 ----- 0.029 -0.581 -0.664 RESID 9 (T): 3.865 -0.286 0.185 0.696 -2.285 0.881 RESID 10 (V): 4.969 -0.271 1.039 1.627 -1.688 -0.219 RESID 11 (V): 0.252 -0.172 -1.210 -1.615 -0.545 0.171 RESID 12 (I): -0.469 -0.054 0.465 -0.751 0.853 0.574 RESID 13 (A): -3.740 0.037 ----- -0.494 -0.059 -0.877 RESID 14 (L): 2.945 -0.275 -0.463 -0.043 1.150 0.877 RESID 15 (Y): -3.680 0.006 -0.255 -2.856 0.064 -0.726 RESID 16 (D): -3.740 -0.177 0.479 -0.309 -0.073 -0.445 RESID 17 (Y): -2.958 0.648 -0.743 -1.132 2.462 0.780 RESID 18 (Q): 0.158 0.205 0.059 -0.277 -1.905 0.115 RESID 19 (T): -2.251 -0.038 ----- -1.114 -0.902 -0.189 RESID 20 (N): 0.444 0.111 ----- -1.217 0.530 0.066 RESID 21 (D): 4.592 -0.212 1.314 0.355 -0.169 0.606 RESID 22 (P): ----- 0.182 ----- 0.441 -0.039 ----- RESID 23 (Q): -1.712 0.383 ----- -1.666 0.546 0.408 RESID 24 (E): 3.948 0.410 -0.776 -0.136 1.312 0.272 RESID 25 (L): 1.287 -0.250 ----- 0.009 0.663 -1.315 RESID 26 (A): 3.537 -0.113 ----- 0.819 -1.664 -0.505 RESID 27 (L): -4.354 0.195 ----- -0.917 0.652 0.726 RESID 28 (R): 2.422 0.328 0.357 -0.792 -0.945 -0.252 RESID 29 (R): -0.643 -0.580 0.096 0.449 -0.147 0.166 RESID 30 (N): -0.897 -0.117 ----- 1.209 -0.152 0.512 RESID 31 (E): 4.099 -0.175 ----- 1.425 -3.785 0.262 RESID 32 (E): -3.309 -0.191 0.301 -0.488 -0.377 -0.453 RESID 33 (Y): -0.873 -0.332 -1.103 -0.508 -0.473 0.300 RESID 34 (C): -3.564 0.365 0.395 -1.387 1.494 0.123 RESID 35 (L): 0.003 0.231 ----- -0.708 0.981 0.273 RESID 36 (L): 0.752 -0.012 0.410 -0.327 -1.080 -0.105 RESID 37 (D): -4.521 -0.040 0.919 0.849 -0.234 -0.495 RESID 38 (S): 5.130 0.092 0.038 -0.178 -1.396 0.467 RESID 39 (S): -1.349 -0.222 1.164 1.124 -0.425 0.350 RESID 40 (E): 6.339 0.396 0.686 -0.724 -2.422 1.545 RESID 41 (I): -5.511 0.629 2.158 0.097 0.391 -0.270 RESID 42 (H): -0.918 -0.018 -0.614 -0.558 1.232 0.852 RESID 43 (W): 6.621 0.162 0.527 -0.345 0.879 -0.029 RESID 44 (W): -0.068 0.341 -1.391 -1.585 0.659 0.163 RESID 45 (R): -3.199 -0.284 0.766 -0.661 1.808 -0.384 RESID 46 (V): 0.693 0.232 -0.869 0.190 0.754 -0.041 RESID 47 (Q): -1.509 0.535 0.626 -0.695 2.124 0.362 RESID 48 (D): -1.305 0.118 1.365 -1.680 0.694 0.249 RESID 49 (R): -0.033 -0.122 1.136 0.200 -0.205 0.259 RESID 50 (N): -0.151 0.092 ----- -0.990 -0.113 -0.016 RESID 51 (G): 0.541 ----- ----- 0.640 ----- 0.113 RESID 52 (H): 4.171 -0.045 -0.043 0.262 -2.798 0.545 RESID 53 (E): -4.400 0.449 0.120 -1.615 2.000 -0.105 RESID 54 (G): -4.088 ----- ----- 0.055 ----- -0.470 RESID 55 (Y): 0.588 -0.021 0.361 1.114 -0.047 0.600 RESID 56 (V): -2.833 0.282 -1.329 -0.411 -1.278 0.214 RESID 57 (P): ----- -0.809 ----- -1.119 -1.381 ----- RESID 58 (S): 1.401 -0.882 0.101 -0.432 -1.447 -0.168 RESID 59 (S): -2.861 -0.018 ----- -1.020 -0.211 -0.774 RESID 60 (Y): 4.230 -0.283 0.011 0.728 -1.650 0.142 RESID 61 (L): -0.921 -0.088 0.774 -0.082 0.332 -0.555 RESID 62 (V): -5.590 0.187 -0.857 0.785 -0.185 -0.056 RESID 63 (E): -3.638 0.188 0.128 0.119 0.264 0.055 RESID 64 (K): -2.794 -0.143 0.302 0.960 1.896 -0.181 RESID 65 (S): -1.022 -0.082 -0.708 0.153 -0.548 0.536 DATA CS_STAT_INFO N RMS: 3.058 ppm Count: 60 Average Difference: 0.330 +/- 3.066 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 67 Average Difference: 0.022 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.792 ppm Count: 45 Average Difference: -0.124 +/- 0.791 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 64 Average Difference: 0.196 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 61 Average Difference: 0.121 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 60 Average Difference: -0.095 +/- 0.514 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.533 -0.079 RESID 2 (P): CA 62.989 62.989 63.078 -0.089 RESID 2 (P): CB 32.198 32.198 31.241 0.957 RESID 3 (L): N 122.257 122.257 124.352 -2.095 RESID 3 (L): HA 4.306 4.306 4.598 -0.292 RESID 3 (L): C 177.896 177.896 177.671 0.225 RESID 3 (L): CA 55.428 55.428 54.281 1.147 RESID 3 (L): CB 41.933 41.933 43.548 -1.615 RESID 3 (L): H 8.577 8.577 8.074 0.503 RESID 4 (G): N 110.428 110.428 108.599 1.829 RESID 4 (G): C 173.937 173.937 174.583 -0.646 RESID 4 (G): CA 45.110 45.110 44.886 0.224 RESID 4 (G): H 8.556 8.556 8.504 0.052 RESID 5 (S): N 117.126 117.126 120.540 -3.414 RESID 5 (S): HA 4.763 4.763 4.574 0.189 RESID 5 (S): C 172.943 172.943 174.129 -1.186 RESID 5 (S): CA 56.352 56.352 56.474 -0.122 RESID 5 (S): CB 63.008 63.008 64.431 -1.423 RESID 5 (S): H 8.045 8.045 8.222 -0.177 RESID 6 (P): HA 4.454 4.454 4.343 0.111 RESID 6 (P): CA 63.333 63.333 63.914 -0.582 RESID 6 (P): CB 31.786 31.786 32.224 -0.438 RESID 7 (E): N 119.707 119.707 118.633 1.074 RESID 7 (E): HA 4.255 4.255 4.414 -0.159 RESID 7 (E): C 176.152 176.152 175.251 0.901 RESID 7 (E): CA 56.244 56.244 55.921 0.323 RESID 7 (E): CB 29.729 29.729 30.510 -0.781 RESID 7 (E): H 8.362 8.362 8.096 0.266 RESID 8 (E): N 121.201 121.201 125.205 -4.004 RESID 8 (E): HA 4.293 4.293 4.473 -0.180 RESID 8 (E): CA 56.216 56.216 55.620 0.596 RESID 8 (E): CB 30.152 30.152 28.981 1.171 RESID 8 (E): H 8.204 8.204 8.581 -0.377 RESID 9 (T): N 120.092 120.092 115.387 4.705 RESID 9 (T): HA 4.382 4.382 4.567 -0.185 RESID 9 (T): C 172.862 172.862 172.988 -0.126 RESID 9 (T): CA 62.473 62.473 61.948 0.525 RESID 9 (T): CB 69.635 69.635 70.993 -1.358 RESID 9 (T): H 8.721 8.721 7.718 1.003 RESID 10 (V): N 128.029 128.029 121.883 6.146 RESID 10 (V): HA 4.788 4.788 4.959 -0.171 RESID 10 (V): C 175.761 175.761 175.198 0.563 RESID 10 (V): CA 61.658 61.658 59.849 1.809 RESID 10 (V): CB 32.897 32.897 34.247 -1.350 RESID 10 (V): H 8.686 8.686 8.787 -0.101 RESID 11 (V): N 119.001 119.001 118.521 0.480 RESID 11 (V): HA 5.253 5.253 5.159 0.094 RESID 11 (V): C 173.464 173.464 174.754 -1.290 RESID 11 (V): CA 57.635 57.635 59.571 -1.936 RESID 11 (V): CB 35.021 35.021 35.107 -0.086 RESID 11 (V): H 9.205 9.205 8.932 0.273 RESID 12 (I): N 121.019 121.019 122.584 -1.565 RESID 12 (I): HA 5.075 5.075 4.925 0.150 RESID 12 (I): C 176.267 176.267 175.774 0.493 RESID 12 (I): CA 58.517 58.517 59.550 -1.033 RESID 12 (I): CB 40.875 40.875 39.766 1.109 RESID 12 (I): H 9.408 9.408 9.014 0.394 RESID 13 (A): N 125.370 125.370 129.348 -3.978 RESID 13 (A): HA 4.997 4.997 5.129 -0.132 RESID 13 (A): CA 51.284 51.284 51.347 -0.063 RESID 13 (A): CB 20.026 20.026 20.061 -0.035 RESID 13 (A): H 8.174 8.174 9.073 -0.899 RESID 14 (L): N 126.292 126.292 123.795 2.497 RESID 14 (L): HA 3.891 3.891 4.214 -0.323 RESID 14 (L): C 175.664 175.664 176.386 -0.722 RESID 14 (L): CA 55.631 55.631 55.959 -0.327 RESID 14 (L): CB 43.662 43.662 42.572 1.090 RESID 14 (L): H 9.409 9.409 8.397 1.012 RESID 15 (Y): N 110.511 110.511 114.533 -4.022 RESID 15 (Y): HA 4.729 4.729 4.779 -0.050 RESID 15 (Y): C 173.709 173.709 173.954 -0.245 RESID 15 (Y): CA 53.305 53.305 56.060 -2.755 RESID 15 (Y): CB 42.243 42.243 42.540 -0.297 RESID 15 (Y): H 6.906 6.906 7.616 -0.710 RESID 16 (D): N 117.114 117.114 121.099 -3.985 RESID 16 (D): HA 4.438 4.438 4.596 -0.158 RESID 16 (D): C 175.990 175.990 175.560 0.430 RESID 16 (D): CA 54.348 54.348 54.469 -0.122 RESID 16 (D): CB 39.512 39.512 39.358 0.154 RESID 16 (D): H 8.282 8.282 8.726 -0.444 RESID 17 (Y): N 121.848 121.848 124.311 -2.463 RESID 17 (Y): HA 4.915 4.915 4.141 0.774 RESID 17 (Y): C 173.775 173.775 174.541 -0.766 RESID 17 (Y): CA 57.555 57.555 58.803 -1.248 RESID 17 (Y): CB 42.072 42.072 39.421 2.651 RESID 17 (Y): H 8.722 8.722 8.034 0.688 RESID 18 (Q): N 126.102 126.102 126.069 0.033 RESID 18 (Q): HA 4.512 4.512 4.235 0.277 RESID 18 (Q): C 173.896 173.896 173.938 -0.042 RESID 18 (Q): CA 54.011 54.011 54.325 -0.314 RESID 18 (Q): CB 29.729 29.729 31.491 -1.762 RESID 18 (Q): H 7.966 7.966 7.985 -0.019 RESID 19 (T): N 114.963 114.963 117.139 -2.176 RESID 19 (T): HA 4.333 4.333 4.216 0.117 RESID 19 (T): CA 59.704 59.704 61.120 -1.416 RESID 19 (T): CB 68.914 68.914 69.533 -0.619 RESID 19 (T): H 7.959 7.959 7.929 0.030 RESID 20 (N): N 121.557 121.557 121.671 -0.114 RESID 20 (N): HA 4.909 4.909 4.810 0.099 RESID 20 (N): CA 52.183 52.183 53.715 -1.532 RESID 20 (N): CB 39.673 39.673 39.205 0.468 RESID 20 (N): H 8.707 8.707 8.722 -0.015 RESID 21 (D): N 124.744 124.744 118.509 6.235 RESID 21 (D): HA 4.859 4.859 5.034 -0.175 RESID 21 (D): C 176.104 176.104 175.022 1.082 RESID 21 (D): CA 51.806 51.806 51.581 0.225 RESID 21 (D): CB 42.907 42.907 42.829 0.078 RESID 21 (D): H 8.337 8.337 7.696 0.641 RESID 22 (P): HA 4.498 4.498 4.309 0.189 RESID 22 (P): CA 64.412 64.412 64.292 0.120 RESID 22 (P): CB 32.198 32.198 32.508 -0.310 RESID 23 (Q): N 116.081 116.081 117.673 -1.592 RESID 23 (Q): HA 4.564 4.564 4.198 0.366 RESID 23 (Q): CA 55.894 55.894 57.743 -1.849 RESID 23 (Q): CB 29.403 29.403 28.674 0.729 RESID 23 (Q): H 8.906 8.906 8.568 0.338 RESID 24 (E): N 120.362 120.362 116.540 3.822 RESID 24 (E): HA 5.357 5.357 4.913 0.444 RESID 24 (E): C 174.507 174.507 175.730 -1.223 RESID 24 (E): CA 55.002 55.002 54.550 0.452 RESID 24 (E): CB 33.242 33.242 31.096 2.146 RESID 24 (E): H 7.892 7.892 7.651 0.241 RESID 25 (L): N 121.981 121.981 120.590 1.391 RESID 25 (L): HA 4.397 4.397 4.620 -0.223 RESID 25 (L): CA 53.209 53.209 53.059 0.150 RESID 25 (L): CB 45.446 45.446 44.620 0.827 RESID 25 (L): H 7.556 7.556 8.859 -1.303 RESID 26 (A): N 124.532 124.532 121.688 2.844 RESID 26 (A): HA 4.579 4.579 4.598 -0.019 RESID 26 (A): CA 51.605 51.605 50.752 0.853 RESID 26 (A): CB 19.224 19.224 20.738 -1.514 RESID 26 (A): H 7.822 7.822 8.176 -0.354 RESID 27 (L): N 116.990 116.990 121.480 -4.490 RESID 27 (L): HA 5.016 5.016 4.633 0.383 RESID 27 (L): CA 52.773 52.773 53.753 -0.980 RESID 27 (L): CB 45.090 45.090 44.704 0.386 RESID 27 (L): H 8.665 8.665 8.120 0.545 RESID 28 (R): N 123.396 123.396 120.541 2.855 RESID 28 (R): HA 4.977 4.977 4.643 0.334 RESID 28 (R): C 174.617 174.617 174.253 0.364 RESID 28 (R): CA 53.546 53.546 54.178 -0.632 RESID 28 (R): CB 32.304 32.304 33.436 -1.132 RESID 28 (R): H 8.317 8.317 8.282 0.035 RESID 29 (R): N 123.761 123.761 124.735 -0.974 RESID 29 (R): HA 3.355 3.355 3.893 -0.538 RESID 29 (R): C 176.348 176.348 176.446 -0.098 RESID 29 (R): CA 57.956 57.956 57.816 0.140 RESID 29 (R): CB 30.210 30.210 30.398 -0.188 RESID 29 (R): H 8.893 8.893 8.731 0.162 RESID 30 (N): N 117.450 117.450 120.673 -3.223 RESID 30 (N): HA 4.222 4.222 4.329 -0.107 RESID 30 (N): CA 55.647 55.647 54.602 1.045 RESID 30 (N): CB 37.437 37.437 37.816 -0.379 RESID 30 (N): H 9.223 9.223 8.741 0.482 RESID 31 (E): N 122.520 122.520 117.807 4.713 RESID 31 (E): HA 4.394 4.394 4.476 -0.082 RESID 31 (E): CA 56.585 56.585 55.145 1.440 RESID 31 (E): CB 29.606 29.606 33.712 -4.106 RESID 31 (E): H 8.396 8.396 7.945 0.451 RESID 32 (E): N 118.984 118.984 123.003 -4.019 RESID 32 (E): HA 5.023 5.023 5.291 -0.268 RESID 32 (E): C 175.566 175.566 175.411 0.155 RESID 32 (E): CA 54.853 54.853 55.332 -0.479 RESID 32 (E): CB 31.733 31.733 32.347 -0.614 RESID 32 (E): H 7.914 7.914 8.526 -0.612 RESID 33 (Y): N 118.809 118.809 120.215 -1.406 RESID 33 (Y): HA 4.674 4.674 5.008 -0.334 RESID 33 (Y): C 174.198 174.198 175.468 -1.270 RESID 33 (Y): CA 56.432 56.432 56.965 -0.533 RESID 33 (Y): CB 41.998 41.998 42.202 -0.204 RESID 33 (Y): H 9.329 9.329 8.998 0.331 RESID 34 (C): N 119.825 119.825 123.142 -3.317 RESID 34 (C): HA 4.940 4.940 4.444 0.496 RESID 34 (C): C 174.931 174.931 174.476 0.455 RESID 34 (C): CA 57.934 57.934 60.240 -2.306 RESID 34 (C): CB 28.335 28.335 26.834 1.502 RESID 34 (C): H 9.087 9.087 9.101 -0.014 RESID 35 (L): N 128.148 128.148 126.592 1.556 RESID 35 (L): HA 4.321 4.321 4.113 0.208 RESID 35 (L): CA 55.429 55.429 56.006 -0.577 RESID 35 (L): CB 42.920 42.920 41.814 1.106 RESID 35 (L): H 8.936 8.936 8.508 0.428 RESID 36 (L): N 126.934 126.934 125.351 1.583 RESID 36 (L): HA 4.532 4.532 4.585 -0.053 RESID 36 (L): C 177.391 177.391 177.051 0.340 RESID 36 (L): CA 55.300 55.300 55.218 0.082 RESID 36 (L): CB 42.714 42.714 43.542 -0.828 RESID 36 (L): H 8.853 8.853 8.908 -0.055 RESID 37 (D): N 115.232 115.232 120.564 -5.332 RESID 37 (D): HA 4.750 4.750 4.836 -0.086 RESID 37 (D): C 175.028 175.028 174.086 0.942 RESID 37 (D): CA 54.452 54.452 53.812 0.639 RESID 37 (D): CB 43.405 43.405 43.716 -0.311 RESID 37 (D): H 7.532 7.532 7.940 -0.408 RESID 38 (S): N 123.573 123.573 118.917 4.656 RESID 38 (S): HA 4.063 4.063 3.860 0.203 RESID 38 (S): C 173.969 173.969 174.200 -0.231 RESID 38 (S): CA 56.644 56.644 56.675 -0.031 RESID 38 (S): CB 62.046 62.046 63.251 -1.205 RESID 38 (S): H 8.947 8.947 8.546 0.401 RESID 39 (S): N 118.573 118.573 119.650 -1.077 RESID 39 (S): HA 4.063 4.063 4.238 -0.175 RESID 39 (S): C 175.322 175.322 174.522 0.800 RESID 39 (S): CA 61.512 61.512 60.411 1.101 RESID 39 (S): CB 63.154 63.154 63.403 -0.249 RESID 39 (S): H 8.554 8.554 8.273 0.281 RESID 40 (E): N 124.126 124.126 115.771 8.355 RESID 40 (E): HA 4.706 4.706 4.367 0.339 RESID 40 (E): C 176.625 176.625 175.638 0.987 RESID 40 (E): CA 55.230 55.230 55.649 -0.419 RESID 40 (E): CB 29.889 29.889 32.045 -2.156 RESID 40 (E): H 8.791 8.791 7.228 1.563 RESID 41 (I): N 117.418 117.418 122.724 -5.306 RESID 41 (I): HA 4.008 4.008 3.327 0.681 RESID 41 (I): C 178.417 178.417 176.281 2.136 RESID 41 (I): CA 64.291 64.291 64.199 0.092 RESID 41 (I): CB 38.069 38.069 37.655 0.414 RESID 41 (I): H 8.193 8.193 8.430 -0.237 RESID 42 (H): N 116.423 116.423 117.240 -0.817 RESID 42 (H): HA 4.363 4.363 4.374 -0.011 RESID 42 (H): C 175.419 175.419 176.008 -0.589 RESID 42 (H): CA 57.635 57.635 58.161 -0.526 RESID 42 (H): CB 30.931 30.931 29.678 1.253 RESID 42 (H): H 8.647 8.647 7.814 0.833 RESID 43 (W): N 121.017 121.017 114.410 6.607 RESID 43 (W): HA 5.171 5.171 5.013 0.158 RESID 43 (W): C 174.198 174.198 173.651 0.547 RESID 43 (W): CA 55.711 55.711 56.078 -0.367 RESID 43 (W): CB 31.733 31.733 30.906 0.827 RESID 43 (W): H 7.448 7.448 7.456 -0.008 RESID 44 (W): N 124.515 124.515 124.770 -0.255 RESID 44 (W): HA 5.530 5.530 5.214 0.316 RESID 44 (W): C 174.637 174.637 175.938 -1.301 RESID 44 (W): CA 53.242 53.242 54.782 -1.540 RESID 44 (W): CB 32.245 32.245 31.780 0.465 RESID 44 (W): H 9.259 9.259 9.133 0.126 RESID 45 (R): N 122.961 122.961 126.122 -3.161 RESID 45 (R): HA 4.725 4.725 4.984 -0.259 RESID 45 (R): C 175.760 175.760 175.253 0.507 RESID 45 (R): CA 55.069 55.069 56.043 -0.974 RESID 45 (R): CB 32.295 32.295 30.789 1.506 RESID 45 (R): H 8.893 8.893 9.244 -0.351 RESID 46 (V): N 119.847 119.847 117.718 2.129 RESID 46 (V): HA 5.397 5.397 5.203 0.194 RESID 46 (V): C 172.878 172.878 173.642 -0.764 RESID 46 (V): CA 58.437 58.437 58.665 -0.228 RESID 46 (V): CB 36.644 36.644 36.158 0.486 RESID 46 (V): H 8.842 8.842 8.925 -0.083 RESID 47 (Q): N 118.413 118.413 119.627 -1.214 RESID 47 (Q): HA 5.676 5.676 5.197 0.478 RESID 47 (Q): C 176.056 176.056 175.184 0.872 RESID 47 (Q): CA 53.359 53.359 53.944 -0.585 RESID 47 (Q): CB 34.650 34.650 32.825 1.825 RESID 47 (Q): H 8.946 8.946 8.573 0.373 RESID 48 (D): N 125.868 125.868 127.105 -1.237 RESID 48 (D): HA 5.055 5.055 4.998 0.057 RESID 48 (D): C 178.107 178.107 176.717 1.390 RESID 48 (D): CA 52.421 52.421 53.905 -1.484 RESID 48 (D): CB 42.920 42.920 42.372 0.548 RESID 48 (D): H 9.215 9.215 8.998 0.217 RESID 49 (R): N 117.439 117.439 116.905 0.534 RESID 49 (R): HA 4.188 4.188 4.331 -0.143 RESID 49 (R): C 176.658 176.658 175.566 1.092 RESID 49 (R): CA 57.315 57.315 56.907 0.408 RESID 49 (R): CB 29.160 29.160 29.446 -0.286 RESID 49 (R): H 8.927 8.927 8.677 0.250 RESID 50 (N): N 117.432 117.432 117.587 -0.155 RESID 50 (N): HA 4.884 4.884 4.801 0.083 RESID 50 (N): CA 52.473 52.473 53.474 -1.001 RESID 50 (N): CB 39.704 39.704 39.867 -0.163 RESID 50 (N): H 8.297 8.297 8.338 -0.041 RESID 51 (G): N 107.556 107.556 107.047 0.509 RESID 51 (G): CA 45.298 45.298 44.656 0.642 RESID 51 (G): H 8.134 8.134 8.026 0.108 RESID 52 (H): N 121.945 121.945 117.820 4.125 RESID 52 (H): HA 4.801 4.801 4.857 -0.056 RESID 52 (H): C 173.644 173.644 173.641 0.003 RESID 52 (H): CA 55.069 55.069 54.833 0.236 RESID 52 (H): CB 28.766 28.766 31.545 -2.779 RESID 52 (H): H 8.628 8.628 8.104 0.524 RESID 53 (E): N 120.372 120.372 124.194 -3.822 RESID 53 (E): HA 5.797 5.797 5.363 0.434 RESID 53 (E): C 176.136 176.136 176.086 0.050 RESID 53 (E): CA 53.866 53.866 55.404 -1.538 RESID 53 (E): CB 34.059 34.059 32.443 1.616 RESID 53 (E): H 8.742 8.742 8.903 -0.161 RESID 54 (G): N 105.868 105.868 109.949 -4.081 RESID 54 (G): CA 45.240 45.240 45.077 0.163 RESID 54 (G): H 8.456 8.456 8.868 -0.412 RESID 55 (Y): N 119.076 119.076 118.373 0.703 RESID 55 (Y): HA 5.340 5.340 5.371 -0.031 RESID 55 (Y): C 176.152 176.152 175.987 0.165 RESID 55 (Y): CA 58.838 58.838 57.676 1.162 RESID 55 (Y): CB 40.715 40.715 41.116 -0.401 RESID 55 (Y): H 8.862 8.862 8.484 0.378 RESID 56 (V): N 112.136 112.136 113.907 -1.771 RESID 56 (V): HA 4.831 4.831 4.696 0.135 RESID 56 (V): C 172.084 172.084 173.583 -1.499 RESID 56 (V): CA 57.466 57.466 58.003 -0.537 RESID 56 (V): CB 33.363 33.363 35.188 -1.825 RESID 56 (V): H 9.177 9.177 9.004 0.173 RESID 57 (P): HA 3.815 3.815 4.608 -0.793 RESID 57 (P): CA 61.271 61.271 62.566 -1.294 RESID 57 (P): CB 30.548 30.548 31.808 -1.260 RESID 58 (S): N 122.141 122.141 120.718 1.423 RESID 58 (S): HA 2.809 2.809 3.691 -0.882 RESID 58 (S): C 176.101 176.101 176.155 -0.054 RESID 58 (S): CA 60.150 60.150 60.503 -0.353 RESID 58 (S): CB 60.053 60.053 61.449 -1.396 RESID 58 (S): H 7.825 7.825 8.037 -0.212 RESID 59 (S): N 114.671 114.671 116.592 -1.921 RESID 59 (S): HA 4.116 4.116 4.036 0.080 RESID 59 (S): CA 59.400 59.400 60.434 -1.034 RESID 59 (S): CB 62.527 62.527 62.807 -0.280 RESID 59 (S): H 7.771 7.771 8.388 -0.617 RESID 60 (Y): N 122.029 122.029 117.047 4.982 RESID 60 (Y): HA 4.512 4.512 4.810 -0.298 RESID 60 (Y): C 174.036 174.036 174.079 -0.043 RESID 60 (Y): CA 57.796 57.796 56.682 1.114 RESID 60 (Y): CB 37.427 37.427 39.047 -1.621 RESID 60 (Y): H 7.609 7.609 7.542 0.067 RESID 61 (L): N 119.136 119.136 120.614 -1.478 RESID 61 (L): HA 5.403 5.403 5.467 -0.064 RESID 61 (L): C 175.794 175.794 176.059 -0.265 RESID 61 (L): CA 53.465 53.465 53.646 -0.181 RESID 61 (L): CB 46.585 46.585 46.299 0.286 RESID 61 (L): H 7.307 7.307 7.782 -0.475 RESID 62 (V): N 116.156 116.156 123.251 -7.095 RESID 62 (V): HA 4.630 4.630 4.416 0.214 RESID 62 (V): C 174.165 174.165 175.492 -1.327 RESID 62 (V): CA 59.640 59.640 60.758 -1.118 RESID 62 (V): CB 35.663 35.663 35.311 0.352 RESID 62 (V): H 8.635 8.635 8.966 -0.331 RESID 63 (E): N 124.844 124.844 128.422 -3.578 RESID 63 (E): HA 4.418 4.418 4.356 0.062 RESID 63 (E): C 176.234 176.234 176.283 -0.049 RESID 63 (E): CA 57.475 57.475 57.553 -0.078 RESID 63 (E): CB 30.049 30.049 29.742 0.307 RESID 63 (E): H 8.884 8.884 8.941 -0.057 RESID 64 (K): N 125.773 125.773 128.124 -2.351 RESID 64 (K): HA 4.179 4.179 4.270 -0.091 RESID 64 (K): C 176.038 176.038 175.589 0.449 RESID 64 (K): CA 56.803 56.803 56.099 0.704 RESID 64 (K): CB 33.578 33.578 31.964 1.614 RESID 64 (K): H 8.496 8.496 8.462 0.034 RESID 65 (S): N 121.732 121.732 121.934 -0.202 RESID 65 (S): HA 4.789 4.789 5.099 -0.310 RESID 65 (S): C 172.796 172.796 173.121 -0.325 RESID 65 (S): CA 56.112 56.112 55.798 0.314 RESID 65 (S): CB 63.169 63.169 64.478 -1.310 RESID 65 (S): H 8.620 8.620 7.972 0.648 N HA C CA CB H RESID 3 (L): -2.095 -0.292 0.225 1.147 -1.615 0.503 RESID 4 (G): 1.829 ----- -0.646 0.224 ----- 0.052 RESID 5 (S): -3.414 0.189 -1.186 -0.122 -1.423 -0.177 RESID 6 (P): ----- 0.111 ----- -0.582 -0.438 ----- RESID 7 (E): 1.074 -0.159 0.901 0.323 -0.781 0.266 RESID 8 (E): -4.004 -0.180 ----- 0.596 1.171 -0.377 RESID 9 (T): 4.705 -0.185 -0.126 0.525 -1.358 1.003 RESID 10 (V): 6.146 -0.171 0.563 1.809 -1.350 -0.101 RESID 11 (V): 0.480 0.094 -1.290 -1.936 -0.086 0.273 RESID 12 (I): -1.565 0.150 0.493 -1.033 1.109 0.394 RESID 13 (A): -3.978 -0.132 ----- -0.063 -0.035 -0.899 RESID 14 (L): 2.497 -0.323 -0.722 -0.327 1.090 1.012 RESID 15 (Y): -4.022 -0.050 -0.245 -2.755 -0.297 -0.710 RESID 16 (D): -3.985 -0.158 0.430 -0.122 0.154 -0.444 RESID 17 (Y): -2.463 0.774 -0.766 -1.248 2.651 0.688 RESID 18 (Q): 0.033 0.277 -0.042 -0.314 -1.762 -0.019 RESID 19 (T): -2.176 0.117 ----- -1.416 -0.619 0.030 RESID 20 (N): -0.114 0.099 ----- -1.532 0.468 -0.015 RESID 21 (D): 6.235 -0.175 1.082 0.225 0.078 0.641 RESID 22 (P): ----- 0.189 ----- 0.120 -0.310 ----- RESID 23 (Q): -1.592 0.366 ----- -1.849 0.729 0.338 RESID 24 (E): 3.822 0.444 -1.223 0.452 2.146 0.241 RESID 25 (L): 1.391 -0.223 ----- 0.150 0.827 -1.303 RESID 26 (A): 2.844 -0.019 ----- 0.853 -1.514 -0.354 RESID 27 (L): -4.490 0.383 ----- -0.980 0.386 0.545 RESID 28 (R): 2.855 0.334 0.364 -0.632 -1.132 0.035 RESID 29 (R): -0.974 -0.538 -0.098 0.140 -0.188 0.162 RESID 30 (N): -3.223 -0.107 ----- 1.045 -0.379 0.482 RESID 31 (E): 4.713 -0.082 ----- 1.440 -4.106 0.451 RESID 32 (E): -4.019 -0.268 0.155 -0.479 -0.614 -0.612 RESID 33 (Y): -1.406 -0.334 -1.270 -0.533 -0.204 0.331 RESID 34 (C): -3.317 0.496 0.455 -2.306 1.502 -0.014 RESID 35 (L): 1.556 0.208 ----- -0.577 1.106 0.428 RESID 36 (L): 1.583 -0.053 0.340 0.082 -0.828 -0.055 RESID 37 (D): -5.332 -0.086 0.942 0.639 -0.311 -0.408 RESID 38 (S): 4.656 0.203 -0.231 -0.031 -1.205 0.401 RESID 39 (S): -1.077 -0.175 0.800 1.101 -0.249 0.281 RESID 40 (E): 8.355 0.339 0.987 -0.419 -2.156 1.563 RESID 41 (I): -5.306 0.681 2.136 0.092 0.414 -0.237 RESID 42 (H): -0.817 -0.011 -0.589 -0.526 1.253 0.833 RESID 43 (W): 6.607 0.158 0.547 -0.367 0.827 -0.008 RESID 44 (W): -0.255 0.316 -1.301 -1.540 0.465 0.126 RESID 45 (R): -3.161 -0.259 0.507 -0.974 1.506 -0.351 RESID 46 (V): 2.129 0.194 -0.764 -0.228 0.486 -0.083 RESID 47 (Q): -1.214 0.478 0.872 -0.585 1.825 0.373 RESID 48 (D): -1.237 0.057 1.390 -1.484 0.548 0.217 RESID 49 (R): 0.534 -0.143 1.092 0.408 -0.286 0.250 RESID 50 (N): -0.155 0.083 ----- -1.001 -0.163 -0.041 RESID 51 (G): 0.509 ----- ----- 0.642 ----- 0.108 RESID 52 (H): 4.125 -0.056 0.003 0.236 -2.779 0.524 RESID 53 (E): -3.822 0.434 0.050 -1.538 1.616 -0.161 RESID 54 (G): -4.081 ----- ----- 0.163 ----- -0.412 RESID 55 (Y): 0.703 -0.031 0.165 1.162 -0.401 0.378 RESID 56 (V): -1.771 0.135 -1.499 -0.537 -1.825 0.173 RESID 57 (P): ----- -0.793 ----- -1.294 -1.260 ----- RESID 58 (S): 1.423 -0.882 -0.054 -0.353 -1.396 -0.212 RESID 59 (S): -1.921 0.080 ----- -1.034 -0.280 -0.617 RESID 60 (Y): 4.982 -0.298 -0.043 1.114 -1.621 0.067 RESID 61 (L): -1.478 -0.064 -0.265 -0.181 0.286 -0.475 RESID 62 (V): -7.095 0.214 -1.327 -1.118 0.352 -0.331 RESID 63 (E): -3.578 0.062 -0.049 -0.078 0.307 -0.057 RESID 64 (K): -2.351 -0.091 0.449 0.704 1.614 0.034 RESID 65 (S): -0.202 -0.310 -0.325 0.314 -1.310 0.648 DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 60 Average Difference: 0.265 +/- 3.412 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 67 Average Difference: -0.004 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.812 ppm Count: 45 Average Difference: -0.020 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 64 Average Difference: 0.257 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 61 Average Difference: 0.138 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 60 Average Difference: -0.090 +/- 0.486 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.454 4.454 4.669 -0.215 RESID 2 (P): CA 62.989 62.989 62.942 0.047 RESID 2 (P): CB 32.198 32.198 32.006 0.192 RESID 3 (L): N 122.257 122.257 122.644 -0.387 RESID 3 (L): HA 4.306 4.306 4.998 -0.692 RESID 3 (L): C 177.896 177.896 176.843 1.053 RESID 3 (L): CA 55.428 55.428 53.952 1.476 RESID 3 (L): CB 41.933 41.933 43.860 -1.927 RESID 3 (L): H 8.577 8.577 8.208 0.369 RESID 4 (G): N 110.428 110.428 108.239 2.189 RESID 4 (G): C 173.937 173.937 173.763 0.174 RESID 4 (G): CA 45.110 45.110 44.822 0.288 RESID 4 (G): H 8.556 8.556 8.529 0.027 RESID 5 (S): N 117.126 117.126 116.631 0.495 RESID 5 (S): HA 4.763 4.763 4.786 -0.023 RESID 5 (S): C 172.943 172.943 173.862 -0.919 RESID 5 (S): CA 56.352 56.352 57.276 -0.924 RESID 5 (S): CB 63.008 63.008 63.400 -0.392 RESID 5 (S): H 8.045 8.045 8.381 -0.336 RESID 6 (P): HA 4.454 4.454 4.422 0.032 RESID 6 (P): CA 63.333 63.333 64.093 -0.760 RESID 6 (P): CB 31.786 31.786 32.016 -0.230 RESID 7 (E): N 119.707 119.707 119.249 0.458 RESID 7 (E): HA 4.255 4.255 4.503 -0.248 RESID 7 (E): C 176.152 176.152 175.674 0.478 RESID 7 (E): CA 56.244 56.244 55.656 0.588 RESID 7 (E): CB 29.729 29.729 29.357 0.372 RESID 7 (E): H 8.362 8.362 8.274 0.088 RESID 8 (E): N 121.201 121.201 123.138 -1.937 RESID 8 (E): HA 4.293 4.293 4.524 -0.231 RESID 8 (E): CA 56.216 56.216 55.660 0.555 RESID 8 (E): CB 30.152 30.152 29.316 0.836 RESID 8 (E): H 8.204 8.204 8.660 -0.456 RESID 9 (T): N 120.092 120.092 115.505 4.587 RESID 9 (T): HA 4.382 4.382 4.638 -0.256 RESID 9 (T): C 172.862 172.862 173.324 -0.462 RESID 9 (T): CA 62.473 62.473 61.970 0.503 RESID 9 (T): CB 69.635 69.635 71.284 -1.649 RESID 9 (T): H 8.721 8.721 7.731 0.990 RESID 10 (V): N 128.029 128.029 122.400 5.629 RESID 10 (V): HA 4.788 4.788 4.962 -0.174 RESID 10 (V): C 175.761 175.761 174.808 0.953 RESID 10 (V): CA 61.658 61.658 60.409 1.249 RESID 10 (V): CB 32.897 32.897 34.861 -1.964 RESID 10 (V): H 8.686 8.686 8.697 -0.011 RESID 11 (V): N 119.001 119.001 118.490 0.511 RESID 11 (V): HA 5.253 5.253 5.133 0.120 RESID 11 (V): C 173.464 173.464 174.852 -1.388 RESID 11 (V): CA 57.635 57.635 60.115 -2.481 RESID 11 (V): CB 35.021 35.021 35.309 -0.287 RESID 11 (V): H 9.205 9.205 8.832 0.373 RESID 12 (I): N 121.019 121.019 123.225 -2.206 RESID 12 (I): HA 5.075 5.075 4.921 0.154 RESID 12 (I): C 176.267 176.267 175.908 0.359 RESID 12 (I): CA 58.517 58.517 59.485 -0.968 RESID 12 (I): CB 40.875 40.875 39.569 1.306 RESID 12 (I): H 9.408 9.408 8.998 0.410 RESID 13 (A): N 125.370 125.370 129.358 -3.988 RESID 13 (A): HA 4.997 4.997 5.098 -0.101 RESID 13 (A): CA 51.284 51.284 51.363 -0.079 RESID 13 (A): CB 20.026 20.026 20.069 -0.043 RESID 13 (A): H 8.174 8.174 9.081 -0.906 RESID 14 (L): N 126.292 126.292 123.812 2.480 RESID 14 (L): HA 3.891 3.891 4.256 -0.365 RESID 14 (L): C 175.664 175.664 176.137 -0.473 RESID 14 (L): CA 55.631 55.631 55.457 0.174 RESID 14 (L): CB 43.662 43.662 42.645 1.017 RESID 14 (L): H 9.409 9.409 8.408 1.001 RESID 15 (Y): N 110.511 110.511 114.561 -4.050 RESID 15 (Y): HA 4.729 4.729 4.752 -0.023 RESID 15 (Y): C 173.709 173.709 173.930 -0.221 RESID 15 (Y): CA 53.305 53.305 56.163 -2.858 RESID 15 (Y): CB 42.243 42.243 42.478 -0.235 RESID 15 (Y): H 6.906 6.906 7.643 -0.737 RESID 16 (D): N 117.114 117.114 122.183 -5.069 RESID 16 (D): HA 4.438 4.438 4.668 -0.230 RESID 16 (D): C 175.990 175.990 175.529 0.461 RESID 16 (D): CA 54.348 54.348 54.841 -0.493 RESID 16 (D): CB 39.512 39.512 39.899 -0.387 RESID 16 (D): H 8.282 8.282 8.808 -0.526 RESID 17 (Y): N 121.848 121.848 125.693 -3.845 RESID 17 (Y): HA 4.915 4.915 4.236 0.679 RESID 17 (Y): C 173.775 173.775 174.730 -0.955 RESID 17 (Y): CA 57.555 57.555 58.530 -0.975 RESID 17 (Y): CB 42.072 42.072 39.492 2.579 RESID 17 (Y): H 8.722 8.722 8.035 0.687 RESID 18 (Q): N 126.102 126.102 126.144 -0.042 RESID 18 (Q): HA 4.512 4.512 4.256 0.256 RESID 18 (Q): C 173.896 173.896 173.901 -0.005 RESID 18 (Q): CA 54.011 54.011 54.280 -0.269 RESID 18 (Q): CB 29.729 29.729 31.511 -1.782 RESID 18 (Q): H 7.966 7.966 7.991 -0.025 RESID 19 (T): N 114.963 114.963 117.886 -2.923 RESID 19 (T): HA 4.333 4.333 4.230 0.103 RESID 19 (T): CA 59.704 59.704 60.609 -0.906 RESID 19 (T): CB 68.914 68.914 69.478 -0.564 RESID 19 (T): H 7.959 7.959 8.118 -0.159 RESID 20 (N): N 121.557 121.557 121.153 0.404 RESID 20 (N): HA 4.909 4.909 4.921 -0.012 RESID 20 (N): CA 52.183 52.183 53.532 -1.349 RESID 20 (N): CB 39.673 39.673 39.061 0.612 RESID 20 (N): H 8.707 8.707 8.655 0.052 RESID 21 (D): N 124.744 124.744 120.426 4.318 RESID 21 (D): HA 4.859 4.859 5.094 -0.235 RESID 21 (D): C 176.104 176.104 174.824 1.280 RESID 21 (D): CA 51.806 51.806 51.864 -0.058 RESID 21 (D): CB 42.907 42.907 43.522 -0.615 RESID 21 (D): H 8.337 8.337 7.712 0.625 RESID 22 (P): HA 4.498 4.498 4.308 0.190 RESID 22 (P): CA 64.412 64.412 64.158 0.254 RESID 22 (P): CB 32.198 32.198 32.293 -0.095 RESID 23 (Q): N 116.081 116.081 118.135 -2.054 RESID 23 (Q): HA 4.564 4.564 4.177 0.387 RESID 23 (Q): CA 55.894 55.894 57.509 -1.615 RESID 23 (Q): CB 29.403 29.403 28.745 0.658 RESID 23 (Q): H 8.906 8.906 8.550 0.356 RESID 24 (E): N 120.362 120.362 116.535 3.827 RESID 24 (E): HA 5.357 5.357 4.886 0.471 RESID 24 (E): C 174.507 174.507 175.451 -0.944 RESID 24 (E): CA 55.002 55.002 55.328 -0.326 RESID 24 (E): CB 33.242 33.242 31.609 1.633 RESID 24 (E): H 7.892 7.892 7.641 0.251 RESID 25 (L): N 121.981 121.981 120.437 1.544 RESID 25 (L): HA 4.397 4.397 4.695 -0.298 RESID 25 (L): CA 53.209 53.209 53.122 0.087 RESID 25 (L): CB 45.446 45.446 44.858 0.588 RESID 25 (L): H 7.556 7.556 8.797 -1.241 RESID 26 (A): N 124.532 124.532 121.467 3.065 RESID 26 (A): HA 4.579 4.579 4.535 0.044 RESID 26 (A): CA 51.605 51.605 50.873 0.732 RESID 26 (A): CB 19.224 19.224 20.764 -1.540 RESID 26 (A): H 7.822 7.822 8.213 -0.391 RESID 27 (L): N 116.990 116.990 121.315 -4.325 RESID 27 (L): HA 5.016 5.016 4.573 0.443 RESID 27 (L): CA 52.773 52.773 53.766 -0.993 RESID 27 (L): CB 45.090 45.090 44.594 0.496 RESID 27 (L): H 8.665 8.665 8.083 0.582 RESID 28 (R): N 123.396 123.396 120.782 2.614 RESID 28 (R): HA 4.977 4.977 4.661 0.316 RESID 28 (R): C 174.617 174.617 174.722 -0.105 RESID 28 (R): CA 53.546 53.546 53.978 -0.432 RESID 28 (R): CB 32.304 32.304 33.925 -1.621 RESID 28 (R): H 8.317 8.317 8.367 -0.050 RESID 29 (R): N 123.761 123.761 125.638 -1.877 RESID 29 (R): HA 3.355 3.355 3.856 -0.501 RESID 29 (R): C 176.348 176.348 176.423 -0.075 RESID 29 (R): CA 57.956 57.956 57.975 -0.019 RESID 29 (R): CB 30.210 30.210 30.498 -0.288 RESID 29 (R): H 8.893 8.893 9.022 -0.129 RESID 30 (N): N 117.450 117.450 117.840 -0.390 RESID 30 (N): HA 4.222 4.222 4.301 -0.079 RESID 30 (N): CA 55.647 55.647 54.545 1.102 RESID 30 (N): CB 37.437 37.437 37.140 0.297 RESID 30 (N): H 9.223 9.223 8.717 0.506 RESID 31 (E): N 122.520 122.520 118.509 4.011 RESID 31 (E): HA 4.394 4.394 4.520 -0.126 RESID 31 (E): CA 56.585 56.585 55.236 1.349 RESID 31 (E): CB 29.606 29.606 33.847 -4.241 RESID 31 (E): H 8.396 8.396 7.929 0.467 RESID 32 (E): N 118.984 118.984 123.626 -4.642 RESID 32 (E): HA 5.023 5.023 5.281 -0.258 RESID 32 (E): C 175.566 175.566 175.570 -0.004 RESID 32 (E): CA 54.853 54.853 55.494 -0.641 RESID 32 (E): CB 31.733 31.733 32.232 -0.499 RESID 32 (E): H 7.914 7.914 8.562 -0.648 RESID 33 (Y): N 118.809 118.809 119.519 -0.710 RESID 33 (Y): HA 4.674 4.674 4.959 -0.285 RESID 33 (Y): C 174.198 174.198 175.528 -1.330 RESID 33 (Y): CA 56.432 56.432 56.983 -0.551 RESID 33 (Y): CB 41.998 41.998 42.459 -0.461 RESID 33 (Y): H 9.329 9.329 8.984 0.345 RESID 34 (C): N 119.825 119.825 123.856 -4.031 RESID 34 (C): HA 4.940 4.940 4.497 0.443 RESID 34 (C): C 174.931 174.931 174.423 0.508 RESID 34 (C): CA 57.934 57.934 60.208 -2.274 RESID 34 (C): CB 28.335 28.335 27.056 1.279 RESID 34 (C): H 9.087 9.087 8.932 0.155 RESID 35 (L): N 128.148 128.148 128.378 -0.230 RESID 35 (L): HA 4.321 4.321 4.112 0.209 RESID 35 (L): CA 55.429 55.429 56.022 -0.593 RESID 35 (L): CB 42.920 42.920 41.947 0.973 RESID 35 (L): H 8.936 8.936 8.583 0.353 RESID 36 (L): N 126.934 126.934 125.022 1.912 RESID 36 (L): HA 4.532 4.532 4.518 0.014 RESID 36 (L): C 177.391 177.391 177.106 0.285 RESID 36 (L): CA 55.300 55.300 55.390 -0.090 RESID 36 (L): CB 42.714 42.714 43.563 -0.849 RESID 36 (L): H 8.853 8.853 8.969 -0.116 RESID 37 (D): N 115.232 115.232 120.157 -4.925 RESID 37 (D): HA 4.750 4.750 4.839 -0.089 RESID 37 (D): C 175.028 175.028 173.876 1.152 RESID 37 (D): CA 54.452 54.452 53.815 0.637 RESID 37 (D): CB 43.405 43.405 43.959 -0.554 RESID 37 (D): H 7.532 7.532 7.937 -0.405 RESID 38 (S): N 123.573 123.573 119.404 4.169 RESID 38 (S): HA 4.063 4.063 4.056 0.007 RESID 38 (S): C 173.969 173.969 173.970 -0.001 RESID 38 (S): CA 56.644 56.644 56.687 -0.043 RESID 38 (S): CB 62.046 62.046 63.451 -1.405 RESID 38 (S): H 8.947 8.947 8.433 0.514 RESID 39 (S): N 118.573 118.573 119.915 -1.342 RESID 39 (S): HA 4.063 4.063 4.259 -0.196 RESID 39 (S): C 175.322 175.322 174.548 0.774 RESID 39 (S): CA 61.512 61.512 59.975 1.537 RESID 39 (S): CB 63.154 63.154 63.447 -0.293 RESID 39 (S): H 8.554 8.554 8.220 0.334 RESID 40 (E): N 124.126 124.126 115.423 8.703 RESID 40 (E): HA 4.706 4.706 4.427 0.279 RESID 40 (E): C 176.625 176.625 175.289 1.336 RESID 40 (E): CA 55.230 55.230 55.743 -0.513 RESID 40 (E): CB 29.889 29.889 31.464 -1.575 RESID 40 (E): H 8.791 8.791 7.197 1.594 RESID 41 (I): N 117.418 117.418 123.325 -5.907 RESID 41 (I): HA 4.008 4.008 3.395 0.613 RESID 41 (I): C 178.417 178.417 176.913 1.504 RESID 41 (I): CA 64.291 64.291 63.980 0.311 RESID 41 (I): CB 38.069 38.069 37.746 0.323 RESID 41 (I): H 8.193 8.193 8.725 -0.532 RESID 42 (H): N 116.423 116.423 117.980 -1.557 RESID 42 (H): HA 4.363 4.363 4.364 -0.001 RESID 42 (H): C 175.419 175.419 175.754 -0.335 RESID 42 (H): CA 57.635 57.635 58.924 -1.289 RESID 42 (H): CB 30.931 30.931 29.830 1.101 RESID 42 (H): H 8.647 8.647 8.449 0.198 RESID 43 (W): N 121.017 121.017 113.988 7.029 RESID 43 (W): HA 5.171 5.171 4.999 0.172 RESID 43 (W): C 174.198 174.198 173.780 0.418 RESID 43 (W): CA 55.711 55.711 56.058 -0.347 RESID 43 (W): CB 31.733 31.733 30.836 0.897 RESID 43 (W): H 7.448 7.448 7.465 -0.017 RESID 44 (W): N 124.515 124.515 124.608 -0.093 RESID 44 (W): HA 5.530 5.530 5.209 0.321 RESID 44 (W): C 174.637 174.637 175.954 -1.317 RESID 44 (W): CA 53.242 53.242 54.766 -1.524 RESID 44 (W): CB 32.245 32.245 31.766 0.479 RESID 44 (W): H 9.259 9.259 9.138 0.121 RESID 45 (R): N 122.961 122.961 126.179 -3.218 RESID 45 (R): HA 4.725 4.725 4.897 -0.172 RESID 45 (R): C 175.760 175.760 175.013 0.747 RESID 45 (R): CA 55.069 55.069 56.263 -1.194 RESID 45 (R): CB 32.295 32.295 30.761 1.534 RESID 45 (R): H 8.893 8.893 9.256 -0.363 RESID 46 (V): N 119.847 119.847 119.302 0.545 RESID 46 (V): HA 5.397 5.397 5.241 0.156 RESID 46 (V): C 172.878 172.878 173.679 -0.801 RESID 46 (V): CA 58.437 58.437 58.078 0.359 RESID 46 (V): CB 36.644 36.644 36.033 0.611 RESID 46 (V): H 8.842 8.842 8.879 -0.037 RESID 47 (Q): N 118.413 118.413 119.808 -1.395 RESID 47 (Q): HA 5.676 5.676 5.285 0.391 RESID 47 (Q): C 176.056 176.056 175.447 0.609 RESID 47 (Q): CA 53.359 53.359 53.869 -0.510 RESID 47 (Q): CB 34.650 34.650 32.767 1.883 RESID 47 (Q): H 8.946 8.946 8.599 0.347 RESID 48 (D): N 125.868 125.868 127.308 -1.440 RESID 48 (D): HA 5.055 5.055 4.873 0.182 RESID 48 (D): C 178.107 178.107 176.514 1.593 RESID 48 (D): CA 52.421 52.421 53.250 -0.829 RESID 48 (D): CB 42.920 42.920 42.457 0.463 RESID 48 (D): H 9.215 9.215 8.942 0.273 RESID 49 (R): N 117.439 117.439 117.268 0.171 RESID 49 (R): HA 4.188 4.188 4.285 -0.097 RESID 49 (R): C 176.658 176.658 175.398 1.260 RESID 49 (R): CA 57.315 57.315 56.401 0.914 RESID 49 (R): CB 29.160 29.160 28.997 0.163 RESID 49 (R): H 8.927 8.927 8.451 0.476 RESID 50 (N): N 117.432 117.432 117.439 -0.007 RESID 50 (N): HA 4.884 4.884 4.772 0.112 RESID 50 (N): CA 52.473 52.473 53.814 -1.341 RESID 50 (N): CB 39.704 39.704 40.654 -0.950 RESID 50 (N): H 8.297 8.297 8.323 -0.026 RESID 51 (G): N 107.556 107.556 108.887 -1.331 RESID 51 (G): CA 45.298 45.298 44.755 0.543 RESID 51 (G): H 8.134 8.134 8.357 -0.223 RESID 52 (H): N 121.945 121.945 119.561 2.384 RESID 52 (H): HA 4.801 4.801 4.867 -0.066 RESID 52 (H): C 173.644 173.644 173.804 -0.160 RESID 52 (H): CA 55.069 55.069 54.542 0.527 RESID 52 (H): CB 28.766 28.766 32.127 -3.361 RESID 52 (H): H 8.628 8.628 8.931 -0.303 RESID 53 (E): N 120.372 120.372 122.031 -1.659 RESID 53 (E): HA 5.797 5.797 5.316 0.481 RESID 53 (E): C 176.136 176.136 175.874 0.262 RESID 53 (E): CA 53.866 53.866 55.197 -1.331 RESID 53 (E): CB 34.059 34.059 33.247 0.812 RESID 53 (E): H 8.742 8.742 8.886 -0.144 RESID 54 (G): N 105.868 105.868 109.967 -4.099 RESID 54 (G): CA 45.240 45.240 44.867 0.373 RESID 54 (G): H 8.456 8.456 8.954 -0.498 RESID 55 (Y): N 119.076 119.076 118.027 1.049 RESID 55 (Y): HA 5.340 5.340 5.433 -0.093 RESID 55 (Y): C 176.152 176.152 175.853 0.299 RESID 55 (Y): CA 58.838 58.838 57.830 1.008 RESID 55 (Y): CB 40.715 40.715 40.990 -0.275 RESID 55 (Y): H 8.862 8.862 8.436 0.426 RESID 56 (V): N 112.136 112.136 114.686 -2.550 RESID 56 (V): HA 4.831 4.831 4.580 0.251 RESID 56 (V): C 172.084 172.084 173.682 -1.598 RESID 56 (V): CA 57.466 57.466 58.500 -1.034 RESID 56 (V): CB 33.363 33.363 34.979 -1.616 RESID 56 (V): H 9.177 9.177 8.914 0.263 RESID 57 (P): HA 3.815 3.815 4.662 -0.847 RESID 57 (P): CA 61.271 61.271 62.377 -1.105 RESID 57 (P): CB 30.548 30.548 31.839 -1.291 RESID 58 (S): N 122.141 122.141 120.442 1.699 RESID 58 (S): HA 2.809 2.809 3.651 -0.842 RESID 58 (S): C 176.101 176.101 176.218 -0.117 RESID 58 (S): CA 60.150 60.150 60.601 -0.451 RESID 58 (S): CB 60.053 60.053 61.688 -1.635 RESID 58 (S): H 7.825 7.825 7.996 -0.171 RESID 59 (S): N 114.671 114.671 116.916 -2.245 RESID 59 (S): HA 4.116 4.116 4.017 0.099 RESID 59 (S): CA 59.400 59.400 60.374 -0.974 RESID 59 (S): CB 62.527 62.527 62.767 -0.240 RESID 59 (S): H 7.771 7.771 8.216 -0.445 RESID 60 (Y): N 122.029 122.029 117.802 4.227 RESID 60 (Y): HA 4.512 4.512 4.809 -0.297 RESID 60 (Y): C 174.036 174.036 174.000 0.036 RESID 60 (Y): CA 57.796 57.796 56.770 1.026 RESID 60 (Y): CB 37.427 37.427 39.078 -1.651 RESID 60 (Y): H 7.609 7.609 7.567 0.042 RESID 61 (L): N 119.136 119.136 120.850 -1.714 RESID 61 (L): HA 5.403 5.403 5.492 -0.089 RESID 61 (L): C 175.794 175.794 175.897 -0.103 RESID 61 (L): CA 53.465 53.465 53.622 -0.157 RESID 61 (L): CB 46.585 46.585 46.390 0.195 RESID 61 (L): H 7.307 7.307 7.811 -0.504 RESID 62 (V): N 116.156 116.156 122.905 -6.749 RESID 62 (V): HA 4.630 4.630 4.454 0.176 RESID 62 (V): C 174.165 174.165 175.572 -1.407 RESID 62 (V): CA 59.640 59.640 59.788 -0.148 RESID 62 (V): CB 35.663 35.663 34.728 0.935 RESID 62 (V): H 8.635 8.635 8.935 -0.300 RESID 63 (E): N 124.844 124.844 128.383 -3.539 RESID 63 (E): HA 4.418 4.418 4.348 0.070 RESID 63 (E): C 176.234 176.234 176.363 -0.129 RESID 63 (E): CA 57.475 57.475 57.620 -0.145 RESID 63 (E): CB 30.049 30.049 29.707 0.342 RESID 63 (E): H 8.884 8.884 8.955 -0.071 RESID 64 (K): N 125.773 125.773 128.493 -2.720 RESID 64 (K): HA 4.179 4.179 4.235 -0.056 RESID 64 (K): C 176.038 176.038 175.451 0.587 RESID 64 (K): CA 56.803 56.803 56.743 0.060 RESID 64 (K): CB 33.578 33.578 31.787 1.791 RESID 64 (K): H 8.496 8.496 8.570 -0.074 RESID 65 (S): N 121.732 121.732 121.967 -0.235 RESID 65 (S): HA 4.789 4.789 5.005 -0.216 RESID 65 (S): C 172.796 172.796 172.489 0.307 RESID 65 (S): CA 56.112 56.112 56.716 -0.604 RESID 65 (S): CB 63.169 63.169 64.638 -1.469 RESID 65 (S): H 8.620 8.620 7.928 0.692 N HA C CA CB H RESID 3 (L): -0.387 -0.692 1.053 1.476 -1.927 0.369 RESID 4 (G): 2.189 ----- 0.174 0.288 ----- 0.027 RESID 5 (S): 0.495 -0.023 -0.919 -0.924 -0.392 -0.336 RESID 6 (P): ----- 0.032 ----- -0.760 -0.230 ----- RESID 7 (E): 0.458 -0.248 0.478 0.588 0.372 0.088 RESID 8 (E): -1.937 -0.231 ----- 0.555 0.836 -0.456 RESID 9 (T): 4.587 -0.256 -0.462 0.503 -1.649 0.990 RESID 10 (V): 5.629 -0.174 0.953 1.249 -1.964 -0.011 RESID 11 (V): 0.511 0.120 -1.388 -2.481 -0.287 0.373 RESID 12 (I): -2.206 0.154 0.359 -0.968 1.306 0.410 RESID 13 (A): -3.988 -0.101 ----- -0.079 -0.043 -0.906 RESID 14 (L): 2.480 -0.365 -0.473 0.174 1.017 1.001 RESID 15 (Y): -4.050 -0.023 -0.221 -2.858 -0.235 -0.737 RESID 16 (D): -5.069 -0.230 0.461 -0.493 -0.387 -0.526 RESID 17 (Y): -3.845 0.679 -0.955 -0.975 2.579 0.687 RESID 18 (Q): -0.042 0.256 -0.005 -0.269 -1.782 -0.025 RESID 19 (T): -2.923 0.103 ----- -0.906 -0.564 -0.159 RESID 20 (N): 0.404 -0.012 ----- -1.349 0.612 0.052 RESID 21 (D): 4.318 -0.235 1.280 -0.058 -0.615 0.625 RESID 22 (P): ----- 0.190 ----- 0.254 -0.095 ----- RESID 23 (Q): -2.054 0.387 ----- -1.615 0.658 0.356 RESID 24 (E): 3.827 0.471 -0.944 -0.326 1.633 0.251 RESID 25 (L): 1.544 -0.298 ----- 0.087 0.588 -1.241 RESID 26 (A): 3.065 0.044 ----- 0.732 -1.540 -0.391 RESID 27 (L): -4.325 0.443 ----- -0.993 0.496 0.582 RESID 28 (R): 2.614 0.316 -0.105 -0.432 -1.621 -0.050 RESID 29 (R): -1.877 -0.501 -0.075 -0.019 -0.288 -0.129 RESID 30 (N): -0.390 -0.079 ----- 1.102 0.297 0.506 RESID 31 (E): 4.011 -0.126 ----- 1.349 -4.241 0.467 RESID 32 (E): -4.642 -0.258 -0.004 -0.641 -0.499 -0.648 RESID 33 (Y): -0.710 -0.285 -1.330 -0.551 -0.461 0.345 RESID 34 (C): -4.031 0.443 0.508 -2.274 1.279 0.155 RESID 35 (L): -0.230 0.209 ----- -0.593 0.973 0.353 RESID 36 (L): 1.912 0.014 0.285 -0.090 -0.849 -0.116 RESID 37 (D): -4.925 -0.089 1.152 0.637 -0.554 -0.405 RESID 38 (S): 4.169 0.007 -0.001 -0.043 -1.405 0.514 RESID 39 (S): -1.342 -0.196 0.774 1.537 -0.293 0.334 RESID 40 (E): 8.703 0.279 1.336 -0.513 -1.575 1.594 RESID 41 (I): -5.907 0.613 1.504 0.311 0.323 -0.532 RESID 42 (H): -1.557 -0.001 -0.335 -1.289 1.101 0.198 RESID 43 (W): 7.029 0.172 0.418 -0.347 0.897 -0.017 RESID 44 (W): -0.093 0.321 -1.317 -1.524 0.479 0.121 RESID 45 (R): -3.218 -0.172 0.747 -1.194 1.534 -0.363 RESID 46 (V): 0.545 0.156 -0.801 0.359 0.611 -0.037 RESID 47 (Q): -1.395 0.391 0.609 -0.510 1.883 0.347 RESID 48 (D): -1.440 0.182 1.593 -0.829 0.463 0.273 RESID 49 (R): 0.171 -0.097 1.260 0.914 0.163 0.476 RESID 50 (N): -0.007 0.112 ----- -1.341 -0.950 -0.026 RESID 51 (G): -1.331 ----- ----- 0.543 ----- -0.223 RESID 52 (H): 2.384 -0.066 -0.160 0.527 -3.361 -0.303 RESID 53 (E): -1.659 0.481 0.262 -1.331 0.812 -0.144 RESID 54 (G): -4.099 ----- ----- 0.373 ----- -0.498 RESID 55 (Y): 1.049 -0.093 0.299 1.008 -0.275 0.426 RESID 56 (V): -2.550 0.251 -1.598 -1.034 -1.616 0.263 RESID 57 (P): ----- -0.847 ----- -1.105 -1.291 ----- RESID 58 (S): 1.699 -0.842 -0.117 -0.451 -1.635 -0.171 RESID 59 (S): -2.245 0.099 ----- -0.974 -0.240 -0.445 RESID 60 (Y): 4.227 -0.297 0.036 1.026 -1.651 0.042 RESID 61 (L): -1.714 -0.089 -0.103 -0.157 0.195 -0.504 RESID 62 (V): -6.749 0.176 -1.407 -0.148 0.935 -0.300 RESID 63 (E): -3.539 0.070 -0.129 -0.145 0.342 -0.071 RESID 64 (K): -2.720 -0.056 0.587 0.060 1.791 -0.074 RESID 65 (S): -0.235 -0.216 0.307 -0.604 -1.469 0.692 DATA CS_STAT_INFO N RMS: 3.268 ppm Count: 60 Average Difference: 0.357 +/- 3.276 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 67 Average Difference: 0.024 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 45 Average Difference: -0.080 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 64 Average Difference: 0.273 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 61 Average Difference: 0.190 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 60 Average Difference: -0.051 +/- 0.491 ppm