For BMRB entry 18442: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.791 -0.104 RESID 2 (A): C 176.000 176.000 174.626 1.374 RESID 2 (A): CA 52.442 52.442 52.553 -0.111 RESID 2 (A): CB 20.225 20.225 21.825 -1.600 RESID 3 (T): N 110.168 110.168 113.857 -3.689 RESID 3 (T): HA 4.792 4.792 4.772 0.020 RESID 3 (T): C 173.794 173.794 174.461 -0.667 RESID 3 (T): CA 59.089 59.089 60.186 -1.097 RESID 3 (T): CB 72.498 72.498 71.451 1.047 RESID 3 (T): H 7.956 7.956 8.043 -0.087 RESID 4 (N): N 118.442 118.442 117.402 1.040 RESID 4 (N): HA 3.871 3.871 4.193 -0.322 RESID 4 (N): C 173.681 173.681 174.817 -1.136 RESID 4 (N): CA 54.082 54.082 54.526 -0.444 RESID 4 (N): CB 36.408 36.408 37.628 -1.220 RESID 4 (N): H 9.386 9.386 9.353 0.033 RESID 5 (I): N 122.631 122.631 116.568 6.063 RESID 5 (I): HA 3.753 3.753 3.836 -0.083 RESID 5 (I): C 174.173 174.173 174.980 -0.807 RESID 5 (I): CA 60.495 60.495 61.388 -0.893 RESID 5 (I): CB 37.366 37.366 38.589 -1.223 RESID 5 (I): H 9.014 9.014 8.134 0.880 RESID 6 (V): N 122.517 122.517 124.006 -1.489 RESID 6 (V): HA 4.754 4.754 4.129 0.625 RESID 6 (V): C 176.823 176.823 175.714 1.109 RESID 6 (V): CA 61.460 61.460 61.716 -0.256 RESID 6 (V): CB 32.841 32.841 32.478 0.363 RESID 6 (V): H 7.855 7.855 8.178 -0.323 RESID 7 (G): N 113.132 113.132 112.873 0.259 RESID 7 (G): C 171.769 171.769 171.297 0.472 RESID 7 (G): CA 45.741 45.741 45.680 0.061 RESID 7 (G): H 9.056 9.056 8.145 0.911 RESID 8 (K): N 120.212 120.212 120.326 -0.114 RESID 8 (K): HA 5.471 5.471 5.378 0.093 RESID 8 (K): C 176.350 176.350 175.997 0.353 RESID 8 (K): CA 54.423 54.423 53.778 0.645 RESID 8 (K): CB 36.780 36.780 36.801 -0.021 RESID 8 (K): H 8.562 8.562 8.946 -0.384 RESID 9 (V): N 124.855 124.855 126.952 -2.097 RESID 9 (V): HA 3.593 3.593 3.820 -0.227 RESID 9 (V): C 175.952 175.952 176.447 -0.495 RESID 9 (V): CA 64.862 64.862 63.983 0.879 RESID 9 (V): CB 31.936 31.936 30.047 1.889 RESID 9 (V): H 9.039 9.039 9.017 0.022 RESID 10 (K): N 134.578 134.578 130.158 4.420 RESID 10 (K): HA 4.361 4.361 4.267 0.094 RESID 10 (K): C 175.933 175.933 176.135 -0.202 RESID 10 (K): CA 58.407 58.407 58.632 -0.225 RESID 10 (K): CB 35.024 35.024 33.895 1.129 RESID 10 (K): H 9.363 9.363 8.579 0.784 RESID 11 (W): N 111.228 111.228 113.687 -2.459 RESID 11 (W): HA 4.632 4.632 4.808 -0.176 RESID 11 (W): C 173.662 173.662 173.102 0.560 RESID 11 (W): CA 56.137 56.137 56.375 -0.238 RESID 11 (W): CB 31.191 31.191 30.601 0.590 RESID 11 (W): H 7.415 7.415 7.861 -0.446 RESID 12 (Y): N 120.416 120.416 122.494 -2.078 RESID 12 (Y): HA 4.304 4.304 4.851 -0.547 RESID 12 (Y): C 172.620 172.620 173.709 -1.089 RESID 12 (Y): CA 59.943 59.943 58.597 1.346 RESID 12 (Y): CB 41.465 41.465 41.186 0.279 RESID 12 (Y): H 9.060 9.060 8.725 0.335 RESID 13 (N): N 126.878 126.878 125.864 1.014 RESID 13 (N): HA 4.904 4.904 5.140 -0.236 RESID 13 (N): C 174.589 174.589 175.597 -1.008 RESID 13 (N): CA 51.608 51.608 52.729 -1.121 RESID 13 (N): CB 40.613 40.613 39.919 0.694 RESID 13 (N): H 7.864 7.864 8.709 -0.845 RESID 14 (S): N 121.333 121.333 122.061 -0.728 RESID 14 (S): HA 4.133 4.133 3.985 0.148 RESID 14 (S): C 175.517 175.517 174.798 0.719 RESID 14 (S): CA 61.034 61.034 61.033 0.001 RESID 14 (S): CB 63.396 63.396 62.641 0.755 RESID 14 (S): H 9.006 9.006 9.018 -0.012 RESID 15 (T): N 116.728 116.728 117.211 -0.483 RESID 15 (T): HA 4.212 4.212 4.152 0.060 RESID 15 (T): C 175.763 175.763 175.185 0.578 RESID 15 (T): CA 65.480 65.480 64.777 0.703 RESID 15 (T): CB 68.613 68.613 68.798 -0.185 RESID 15 (T): H 8.154 8.154 8.161 -0.007 RESID 16 (K): N 119.073 119.073 117.362 1.711 RESID 16 (K): HA 4.260 4.260 4.433 -0.173 RESID 16 (K): C 175.839 175.839 175.705 0.134 RESID 16 (K): CA 56.733 56.733 55.731 1.002 RESID 16 (K): CB 33.427 33.427 34.143 -0.716 RESID 16 (K): H 7.565 7.565 7.567 -0.002 RESID 17 (N): N 110.790 110.790 114.748 -3.958 RESID 17 (N): HA 4.056 4.056 3.937 0.119 RESID 17 (N): C 172.507 172.507 173.689 -1.182 RESID 17 (N): CA 54.765 54.765 54.327 0.438 RESID 17 (N): CB 36.993 36.993 37.263 -0.270 RESID 17 (N): H 7.891 7.891 7.821 0.070 RESID 18 (F): N 111.403 111.403 114.914 -3.511 RESID 18 (F): HA 5.122 5.122 5.129 -0.007 RESID 18 (F): C 172.109 172.109 174.994 -2.885 RESID 18 (F): CA 56.736 56.736 56.100 0.636 RESID 18 (F): CB 41.944 41.944 42.026 -0.083 RESID 18 (F): H 7.145 7.145 6.919 0.226 RESID 19 (G): N 105.679 105.679 106.288 -0.609 RESID 19 (G): C 170.671 170.671 171.549 -0.878 RESID 19 (G): CA 45.354 45.354 45.322 0.032 RESID 19 (G): H 8.344 8.344 7.771 0.573 RESID 20 (F): N 114.385 114.385 116.972 -2.587 RESID 20 (F): HA 5.348 5.348 5.258 0.090 RESID 20 (F): C 174.684 174.684 174.351 0.333 RESID 20 (F): CA 56.692 56.692 56.469 0.223 RESID 20 (F): CB 45.138 45.138 44.411 0.727 RESID 20 (F): H 7.938 7.938 7.919 0.019 RESID 21 (I): N 122.983 122.983 118.900 4.083 RESID 21 (I): HA 4.234 4.234 4.934 -0.700 RESID 21 (I): C 174.362 174.362 173.718 0.644 RESID 21 (I): CA 59.963 59.963 60.509 -0.546 RESID 21 (I): CB 41.465 41.465 42.056 -0.591 RESID 21 (I): H 9.512 9.512 8.649 0.863 RESID 22 (E): N 126.299 126.299 123.229 3.070 RESID 22 (E): HA 4.866 4.866 5.020 -0.154 RESID 22 (E): C 176.463 176.463 174.865 1.598 RESID 22 (E): CA 54.637 54.637 54.613 0.024 RESID 22 (E): CB 32.256 32.256 33.666 -1.410 RESID 22 (E): H 9.188 9.188 9.180 0.008 RESID 23 (Q): N 125.044 125.044 121.903 3.141 RESID 23 (Q): HA 4.603 4.603 4.558 0.045 RESID 23 (Q): C 176.463 176.463 176.209 0.254 RESID 23 (Q): CA 57.010 57.010 55.473 1.537 RESID 23 (Q): CB 31.723 31.723 30.059 1.664 RESID 23 (Q): H 9.368 9.368 8.806 0.562 RESID 24 (D): N 123.911 123.911 122.964 0.947 RESID 24 (D): HA 4.589 4.589 4.408 0.181 RESID 24 (D): C 177.069 177.069 176.452 0.617 RESID 24 (D): CA 55.920 55.920 56.437 -0.517 RESID 24 (D): CB 41.566 41.566 40.666 0.900 RESID 24 (D): H 8.812 8.812 8.993 -0.181 RESID 25 (N): N 114.649 114.649 115.975 -1.326 RESID 25 (N): HA 4.622 4.622 4.654 -0.032 RESID 25 (N): C 176.236 176.236 175.392 0.844 RESID 25 (N): CA 53.460 53.460 53.279 0.180 RESID 25 (N): CB 38.978 38.978 38.910 0.068 RESID 25 (N): H 8.387 8.387 8.210 0.177 RESID 26 (G): N 107.807 107.807 108.087 -0.280 RESID 26 (G): C 175.119 175.119 173.939 1.180 RESID 26 (G): CA 45.718 45.718 44.862 0.856 RESID 26 (G): H 8.136 8.136 8.090 0.046 RESID 27 (G): N 106.991 106.991 107.565 -0.574 RESID 27 (G): C 173.340 173.340 174.261 -0.921 RESID 27 (G): CA 44.802 44.802 44.546 0.256 RESID 27 (G): H 8.028 8.028 7.914 0.114 RESID 28 (K): N 120.252 120.252 119.948 0.304 RESID 28 (K): HA 4.283 4.283 4.393 -0.110 RESID 28 (K): C 176.160 176.160 176.009 0.151 RESID 28 (K): CA 56.435 56.435 55.830 0.605 RESID 28 (K): CB 33.640 33.640 33.843 -0.203 RESID 28 (K): H 8.279 8.279 8.181 0.098 RESID 29 (D): N 121.058 121.058 121.708 -0.650 RESID 29 (D): HA 4.979 4.979 4.681 0.298 RESID 29 (D): C 176.463 176.463 175.729 0.734 RESID 29 (D): CA 55.066 55.066 55.242 -0.176 RESID 29 (D): CB 41.305 41.305 40.437 0.868 RESID 29 (D): H 8.398 8.398 8.650 -0.252 RESID 30 (V): N 121.758 121.758 124.401 -2.643 RESID 30 (V): HA 4.283 4.283 4.514 -0.231 RESID 30 (V): C 174.703 174.703 174.137 0.566 RESID 30 (V): CA 61.504 61.504 60.260 1.244 RESID 30 (V): CB 34.811 34.811 33.082 1.729 RESID 30 (V): H 9.188 9.188 7.954 1.234 RESID 31 (F): N 129.568 129.568 127.178 2.390 RESID 31 (F): HA 4.131 4.131 4.237 -0.106 RESID 31 (F): C 173.226 173.226 173.627 -0.401 RESID 31 (F): CA 58.774 58.774 54.635 4.139 RESID 31 (F): CB 40.773 40.773 38.918 1.855 RESID 31 (F): H 8.631 8.631 8.195 0.436 RESID 32 (V): N 123.423 123.423 121.511 1.912 RESID 32 (V): HA 4.720 4.720 4.133 0.587 RESID 32 (V): C 171.277 171.277 174.408 -3.131 RESID 32 (V): CA 58.953 58.953 60.552 -1.599 RESID 32 (V): CB 34.704 34.704 34.188 0.516 RESID 32 (V): H 7.923 7.923 8.250 -0.327 RESID 33 (H): N 127.520 127.520 127.879 -0.359 RESID 33 (H): HA 4.878 4.878 5.199 -0.321 RESID 33 (H): C 176.047 176.047 175.891 0.156 RESID 33 (H): CA 56.412 56.412 54.662 1.750 RESID 33 (H): CB 34.811 34.811 33.401 1.410 RESID 33 (H): H 9.433 9.433 7.981 1.452 RESID 34 (K): N 126.435 126.435 127.594 -1.159 RESID 34 (K): HA 3.971 3.971 3.888 0.083 RESID 34 (K): C 176.899 176.899 177.554 -0.655 RESID 34 (K): CA 59.599 59.599 59.723 -0.124 RESID 34 (K): CB 34.119 34.119 31.951 2.168 RESID 34 (K): H 7.636 7.636 8.367 -0.731 RESID 35 (S): N 115.715 115.715 114.301 1.414 RESID 35 (S): HA 4.296 4.296 4.156 0.140 RESID 35 (S): C 177.883 177.883 176.200 1.683 RESID 35 (S): CA 61.904 61.904 61.249 0.654 RESID 35 (S): CB 60.694 60.694 63.016 -2.321 RESID 35 (S): H 9.826 9.826 7.611 2.215 RESID 36 (A): N 125.372 125.372 123.555 1.817 RESID 36 (A): HA 4.474 4.474 4.202 0.272 RESID 36 (A): C 180.060 180.060 179.571 0.489 RESID 36 (A): CA 54.875 54.875 54.853 0.022 RESID 36 (A): CB 19.480 19.480 18.316 1.164 RESID 36 (A): H 7.894 7.894 7.798 0.096 RESID 37 (V): N 123.658 123.658 119.491 4.167 RESID 37 (V): HA 3.231 3.231 3.537 -0.306 RESID 37 (V): C 177.788 177.788 178.143 -0.355 RESID 37 (V): CA 67.299 67.299 66.967 0.332 RESID 37 (V): CB 31.723 31.723 31.494 0.229 RESID 37 (V): H 7.375 7.375 7.384 -0.009 RESID 38 (D): N 119.153 119.153 120.707 -1.554 RESID 38 (D): HA 4.455 4.455 4.342 0.113 RESID 38 (D): C 181.139 181.139 177.738 3.401 RESID 38 (D): CA 57.034 57.034 57.060 -0.026 RESID 38 (D): CB 40.347 40.347 39.967 0.380 RESID 38 (D): H 9.013 9.013 8.563 0.450 RESID 39 (A): N 122.566 122.566 121.292 1.274 RESID 39 (A): HA 4.209 4.209 4.011 0.198 RESID 39 (A): C 178.545 178.545 177.823 0.722 RESID 39 (A): CA 54.958 54.958 54.315 0.643 RESID 39 (A): CB 17.990 17.990 18.870 -0.880 RESID 39 (A): H 7.950 7.950 7.708 0.242 RESID 40 (A): N 118.104 118.104 117.792 0.312 RESID 40 (A): HA 4.531 4.531 4.512 0.019 RESID 40 (A): C 177.523 177.523 177.928 -0.405 RESID 40 (A): CA 52.177 52.177 51.630 0.547 RESID 40 (A): CB 19.853 19.853 20.709 -0.856 RESID 40 (A): H 7.261 7.261 7.468 -0.207 RESID 41 (G): N 107.328 107.328 108.826 -1.498 RESID 41 (G): C 174.362 174.362 174.638 -0.276 RESID 41 (G): CA 45.743 45.743 45.375 0.368 RESID 41 (G): H 8.067 8.067 7.930 0.137 RESID 42 (L): N 118.370 118.370 121.125 -2.755 RESID 42 (L): HA 4.498 4.498 4.211 0.287 RESID 42 (L): C 176.766 176.766 177.792 -1.026 RESID 42 (L): CA 53.440 53.440 55.052 -1.612 RESID 42 (L): CB 43.807 43.807 42.225 1.582 RESID 42 (L): H 7.326 7.326 7.737 -0.411 RESID 43 (H): N 117.293 117.293 123.142 -5.849 RESID 43 (H): HA 4.556 4.556 4.506 0.050 RESID 43 (H): C 174.457 174.457 175.079 -0.622 RESID 43 (H): CA 57.054 57.054 57.608 -0.555 RESID 43 (H): CB 29.860 29.860 30.685 -0.825 RESID 43 (H): H 8.920 8.920 8.743 0.177 RESID 44 (S): N 110.393 110.393 113.429 -3.036 RESID 44 (S): HA 4.063 4.063 4.593 -0.530 RESID 44 (S): C 171.920 171.920 172.986 -1.066 RESID 44 (S): CA 57.034 57.034 57.827 -0.793 RESID 44 (S): CB 63.981 63.981 65.563 -1.582 RESID 44 (S): H 7.644 7.644 7.829 -0.185 RESID 45 (L): N 117.296 117.296 123.281 -5.985 RESID 45 (L): HA 4.593 4.593 4.564 0.029 RESID 45 (L): C 174.760 174.760 174.871 -0.111 RESID 45 (L): CA 53.546 53.546 53.663 -0.117 RESID 45 (L): CB 45.191 45.191 44.877 0.314 RESID 45 (L): H 6.549 6.549 8.037 -1.488 RESID 46 (E): N 119.812 119.812 118.569 1.243 RESID 46 (E): HA 4.588 4.588 4.638 -0.050 RESID 46 (E): C 175.422 175.422 175.088 0.334 RESID 46 (E): CA 54.359 54.359 54.512 -0.153 RESID 46 (E): CB 32.256 32.256 31.453 0.803 RESID 46 (E): H 8.389 8.389 8.148 0.241 RESID 47 (E): N 121.908 121.908 122.065 -0.157 RESID 47 (E): HA 3.566 3.566 4.186 -0.620 RESID 47 (E): C 177.391 177.391 177.563 -0.172 RESID 47 (E): CA 58.594 58.594 58.308 0.286 RESID 47 (E): CB 29.594 29.594 29.592 0.002 RESID 47 (E): H 8.737 8.737 8.803 -0.066 RESID 48 (G): N 113.495 113.495 115.645 -2.150 RESID 48 (G): C 173.946 173.946 174.247 -0.301 RESID 48 (G): CA 45.449 45.449 44.865 0.584 RESID 48 (G): H 9.059 9.059 8.465 0.594 RESID 49 (Q): N 119.986 119.986 123.361 -3.375 RESID 49 (Q): HA 4.213 4.213 4.207 0.006 RESID 49 (Q): C 175.744 175.744 175.360 0.384 RESID 49 (Q): CA 56.993 56.993 56.501 0.492 RESID 49 (Q): CB 30.552 30.552 29.093 1.459 RESID 49 (Q): H 7.770 7.770 7.725 0.045 RESID 50 (D): N 125.478 125.478 125.116 0.362 RESID 50 (D): HA 5.243 5.243 4.956 0.287 RESID 50 (D): C 175.914 175.914 175.428 0.486 RESID 50 (D): CA 55.322 55.322 56.024 -0.702 RESID 50 (D): CB 42.636 42.636 41.752 0.884 RESID 50 (D): H 8.608 8.608 8.605 0.002 RESID 51 (V): N 117.833 117.833 122.449 -4.616 RESID 51 (V): HA 5.161 5.161 4.941 0.220 RESID 51 (V): C 172.980 172.980 173.656 -0.676 RESID 51 (V): CA 59.344 59.344 59.785 -0.441 RESID 51 (V): CB 36.833 36.833 35.928 0.905 RESID 51 (V): H 8.793 8.793 9.122 -0.329 RESID 52 (I): N 123.702 123.702 127.817 -4.115 RESID 52 (I): HA 5.256 5.256 5.290 -0.034 RESID 52 (I): C 174.741 174.741 175.313 -0.572 RESID 52 (I): CA 59.642 59.642 59.764 -0.122 RESID 52 (I): CB 40.775 40.775 38.968 1.806 RESID 52 (I): H 8.990 8.990 8.925 0.065 RESID 53 (F): N 122.138 122.138 123.099 -0.961 RESID 53 (F): HA 5.226 5.226 5.867 -0.641 RESID 53 (F): C 171.371 171.371 173.492 -2.121 RESID 53 (F): CA 55.794 55.794 54.829 0.965 RESID 53 (F): CB 41.678 41.678 41.675 0.003 RESID 53 (F): H 9.115 9.115 8.149 0.966 RESID 54 (D): N 117.945 117.945 117.854 0.091 RESID 54 (D): HA 5.175 5.175 5.063 0.112 RESID 54 (D): C 174.476 174.476 174.306 0.170 RESID 54 (D): CA 52.157 52.157 53.498 -1.341 RESID 54 (D): CB 42.689 42.689 45.173 -2.484 RESID 54 (D): H 8.955 8.955 9.239 -0.284 RESID 55 (L): N 122.822 122.822 122.056 0.766 RESID 55 (L): HA 5.269 5.269 5.074 0.195 RESID 55 (L): C 176.160 176.160 174.341 1.819 RESID 55 (L): CA 54.513 54.513 53.641 0.872 RESID 55 (L): CB 46.096 46.096 45.972 0.124 RESID 55 (L): H 8.539 8.539 9.008 -0.469 RESID 56 (E): N 127.126 127.126 124.810 2.316 RESID 56 (E): HA 4.681 4.681 4.618 0.063 RESID 56 (E): C 174.286 174.286 174.316 -0.030 RESID 56 (E): CA 55.110 55.110 53.348 1.762 RESID 56 (E): CB 33.533 33.533 33.565 -0.032 RESID 56 (E): H 9.114 9.114 7.898 1.216 RESID 57 (E): N 123.991 123.991 120.428 3.563 RESID 57 (E): HA 5.305 5.305 4.929 0.376 RESID 57 (E): C 176.141 176.141 176.375 -0.234 RESID 57 (E): CA 55.322 55.322 55.299 0.023 RESID 57 (E): CB 32.149 32.149 31.261 0.888 RESID 57 (E): H 8.602 8.602 8.537 0.065 RESID 58 (K): N 123.941 123.941 123.485 0.456 RESID 58 (K): HA 4.641 4.641 4.853 -0.212 RESID 58 (K): C 176.028 176.028 176.509 -0.481 RESID 58 (K): CA 56.049 56.049 54.695 1.354 RESID 58 (K): CB 35.449 35.449 32.080 3.369 RESID 58 (K): H 8.885 8.885 8.860 0.025 RESID 59 (Q): N 123.860 123.860 122.266 1.594 RESID 59 (Q): HA 3.972 3.972 3.939 0.033 RESID 59 (Q): C 175.933 175.933 176.448 -0.515 RESID 59 (Q): CA 56.819 56.819 58.371 -1.552 RESID 59 (Q): CB 27.145 27.145 27.610 -0.465 RESID 59 (Q): H 9.521 9.521 8.995 0.526 RESID 60 (G): N 104.690 104.690 105.946 -1.256 RESID 60 (G): C 173.794 173.794 173.869 -0.075 RESID 60 (G): CA 45.741 45.741 45.193 0.548 RESID 60 (G): H 8.774 8.774 8.281 0.493 RESID 61 (K): N 121.572 121.572 122.043 -0.471 RESID 61 (K): HA 4.656 4.656 4.627 0.029 RESID 61 (K): C 173.964 173.964 174.818 -0.854 RESID 61 (K): CA 55.087 55.087 55.692 -0.605 RESID 61 (K): CB 35.130 35.130 34.305 0.825 RESID 61 (K): H 7.879 7.879 8.108 -0.229 RESID 62 (A): N 125.544 125.544 122.966 2.578 RESID 62 (A): HA 5.180 5.180 4.816 0.364 RESID 62 (A): C 176.652 176.652 175.183 1.469 RESID 62 (A): CA 51.236 51.236 50.481 0.755 RESID 62 (A): CB 21.184 21.184 21.273 -0.089 RESID 62 (A): H 8.371 8.371 8.772 -0.401 RESID 63 (Y): N 121.046 121.046 120.805 0.241 RESID 63 (Y): HA 5.372 5.372 4.810 0.562 RESID 63 (Y): C 173.851 173.851 173.362 0.489 RESID 63 (Y): CA 56.689 56.689 54.005 2.684 RESID 63 (Y): CB 41.198 41.198 40.051 1.147 RESID 63 (Y): H 9.100 9.100 7.835 1.265 RESID 64 (A): N 122.631 122.631 126.124 -3.493 RESID 64 (A): HA 5.055 5.055 5.111 -0.056 RESID 64 (A): C 176.255 176.255 176.372 -0.117 RESID 64 (A): CA 51.087 51.087 50.790 0.297 RESID 64 (A): CB 20.438 20.438 19.355 1.083 RESID 64 (A): H 8.530 8.530 8.519 0.011 RESID 65 (V): N 114.139 114.139 118.257 -4.118 RESID 65 (V): HA 4.736 4.736 4.586 0.150 RESID 65 (V): C 174.892 174.892 174.936 -0.044 RESID 65 (V): CA 59.063 59.063 58.889 0.174 RESID 65 (V): CB 36.195 36.195 36.057 0.138 RESID 65 (V): H 9.166 9.166 8.986 0.180 RESID 66 (N): N 118.454 118.454 119.084 -0.630 RESID 66 (N): HA 4.348 4.348 4.394 -0.046 RESID 66 (N): C 175.214 175.214 174.250 0.964 RESID 66 (N): CA 53.183 53.183 54.028 -0.845 RESID 66 (N): CB 36.621 36.621 37.324 -0.703 RESID 66 (N): H 8.869 8.869 8.978 -0.109 RESID 67 (L): N 118.296 118.296 120.124 -1.828 RESID 67 (L): HA 4.503 4.503 4.889 -0.386 RESID 67 (L): C 177.561 177.561 177.488 0.073 RESID 67 (L): CA 56.134 56.134 55.125 1.009 RESID 67 (L): CB 43.221 43.221 42.895 0.327 RESID 67 (L): H 8.499 8.499 7.515 0.984 RESID 68 (R): N 123.530 123.530 123.601 -0.071 RESID 68 (R): HA 4.575 4.575 4.687 -0.112 RESID 68 (R): C 174.703 174.703 174.215 0.488 RESID 68 (R): CA 55.341 55.341 54.286 1.055 RESID 68 (R): CB 34.172 34.172 33.477 0.695 RESID 68 (R): H 9.383 9.383 8.826 0.557 RESID 69 (I): N 120.665 120.665 121.722 -1.057 RESID 69 (I): HA 4.463 4.463 4.634 -0.171 RESID 69 (I): C 175.801 175.801 176.012 -0.211 RESID 69 (I): CA 60.220 60.220 58.391 1.829 RESID 69 (I): CB 38.005 38.005 36.999 1.006 RESID 69 (I): H 8.580 8.580 8.464 0.116 N HA C CA CB H RESID 3 (T): -3.689 0.020 -0.667 -1.097 1.047 -0.087 RESID 4 (N): 1.040 -0.322 -1.136 -0.444 -1.220 0.033 RESID 5 (I): 6.063 -0.083 -0.807 -0.893 -1.223 0.880 RESID 6 (V): -1.489 0.625 1.109 -0.256 0.363 -0.323 RESID 7 (G): 0.259 ----- 0.472 0.061 ----- 0.911 RESID 8 (K): -0.114 0.093 0.353 0.645 -0.021 -0.384 RESID 9 (V): -2.097 -0.227 -0.495 0.879 1.889 0.022 RESID 10 (K): 4.420 0.094 -0.202 -0.225 1.129 0.784 RESID 11 (W): -2.459 -0.176 0.560 -0.238 0.590 -0.446 RESID 12 (Y): -2.078 -0.547 -1.089 1.346 0.279 0.335 RESID 13 (N): 1.014 -0.236 -1.008 -1.121 0.694 -0.845 RESID 14 (S): -0.728 0.148 0.719 0.001 0.755 -0.012 RESID 15 (T): -0.483 0.060 0.578 0.703 -0.185 -0.007 RESID 16 (K): 1.711 -0.173 0.134 1.002 -0.716 -0.002 RESID 17 (N): -3.958 0.119 -1.182 0.438 -0.270 0.070 RESID 18 (F): -3.511 -0.007 -2.885 0.636 -0.083 0.226 RESID 19 (G): -0.609 ----- -0.878 0.032 ----- 0.573 RESID 20 (F): -2.587 0.090 0.333 0.223 0.727 0.019 RESID 21 (I): 4.083 -0.700 0.644 -0.546 -0.591 0.863 RESID 22 (E): 3.070 -0.154 1.598 0.024 -1.410 0.008 RESID 23 (Q): 3.141 0.045 0.254 1.537 1.664 0.562 RESID 24 (D): 0.947 0.181 0.617 -0.517 0.900 -0.181 RESID 25 (N): -1.326 -0.032 0.844 0.180 0.068 0.177 RESID 26 (G): -0.280 ----- 1.180 0.856 ----- 0.046 RESID 27 (G): -0.574 ----- -0.921 0.256 ----- 0.114 RESID 28 (K): 0.304 -0.110 0.151 0.605 -0.203 0.098 RESID 29 (D): -0.650 0.298 0.734 -0.176 0.868 -0.252 RESID 30 (V): -2.643 -0.231 0.566 1.244 1.729 1.234 RESID 31 (F): 2.390 -0.106 -0.401 4.139 1.855 0.436 RESID 32 (V): 1.912 0.587 -3.131 -1.599 0.516 -0.327 RESID 33 (H): -0.359 -0.321 0.156 1.750 1.410 1.452 RESID 34 (K): -1.159 0.083 -0.655 -0.124 2.168 -0.731 RESID 35 (S): 1.414 0.140 1.683 0.654 -2.321 2.215 RESID 36 (A): 1.817 0.272 0.489 0.022 1.164 0.096 RESID 37 (V): 4.167 -0.306 -0.355 0.332 0.229 -0.009 RESID 38 (D): -1.554 0.113 3.401 -0.026 0.380 0.450 RESID 39 (A): 1.274 0.198 0.722 0.643 -0.880 0.242 RESID 40 (A): 0.312 0.019 -0.405 0.547 -0.856 -0.207 RESID 41 (G): -1.498 ----- -0.276 0.368 ----- 0.137 RESID 42 (L): -2.755 0.287 -1.026 -1.612 1.582 -0.411 RESID 43 (H): -5.849 0.050 -0.622 -0.555 -0.825 0.177 RESID 44 (S): -3.036 -0.530 -1.066 -0.793 -1.582 -0.185 RESID 45 (L): -5.985 0.029 -0.111 -0.117 0.314 -1.488 RESID 46 (E): 1.243 -0.050 0.334 -0.153 0.803 0.241 RESID 47 (E): -0.157 -0.620 -0.172 0.286 0.002 -0.066 RESID 48 (G): -2.150 ----- -0.301 0.584 ----- 0.594 RESID 49 (Q): -3.375 0.006 0.384 0.492 1.459 0.045 RESID 50 (D): 0.362 0.287 0.486 -0.702 0.884 0.002 RESID 51 (V): -4.616 0.220 -0.676 -0.441 0.905 -0.329 RESID 52 (I): -4.115 -0.034 -0.572 -0.122 1.806 0.065 RESID 53 (F): -0.961 -0.641 -2.121 0.965 0.003 0.966 RESID 54 (D): 0.091 0.112 0.170 -1.341 -2.484 -0.284 RESID 55 (L): 0.766 0.195 1.819 0.872 0.124 -0.469 RESID 56 (E): 2.316 0.063 -0.030 1.762 -0.032 1.216 RESID 57 (E): 3.563 0.376 -0.234 0.023 0.888 0.065 RESID 58 (K): 0.456 -0.212 -0.481 1.354 3.369 0.025 RESID 59 (Q): 1.594 0.033 -0.515 -1.552 -0.465 0.526 RESID 60 (G): -1.256 ----- -0.075 0.548 ----- 0.493 RESID 61 (K): -0.471 0.029 -0.854 -0.605 0.825 -0.229 RESID 62 (A): 2.578 0.364 1.469 0.755 -0.089 -0.401 RESID 63 (Y): 0.241 0.562 0.489 2.684 1.147 1.265 RESID 64 (A): -3.493 -0.056 -0.117 0.297 1.083 0.011 RESID 65 (V): -4.118 0.150 -0.044 0.174 0.138 0.180 RESID 66 (N): -0.630 -0.046 0.964 -0.845 -0.703 -0.109 RESID 67 (L): -1.828 -0.386 0.073 1.009 0.327 0.984 RESID 68 (R): -0.071 -0.112 0.488 1.055 0.695 0.557 RESID 69 (I): -1.057 -0.171 -0.211 1.829 1.006 0.116 DATA CS_STAT_INFO N RMS: 2.509 ppm Count: 67 Average Difference: 0.406 +/- 2.495 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 61 Average Difference: 0.012 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 68 Average Difference: 0.005 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 68 Average Difference: -0.259 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 61 Average Difference: -0.328 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 67 Average Difference: -0.175 +/- 0.579 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.868 -0.181 RESID 2 (A): C 176.000 176.000 175.148 0.852 RESID 2 (A): CA 52.442 52.442 51.945 0.497 RESID 2 (A): CB 20.225 20.225 21.624 -1.399 RESID 3 (T): N 110.168 110.168 114.576 -4.408 RESID 3 (T): HA 4.792 4.792 4.928 -0.136 RESID 3 (T): C 173.794 173.794 174.672 -0.878 RESID 3 (T): CA 59.089 59.089 59.802 -0.713 RESID 3 (T): CB 72.498 72.498 70.730 1.768 RESID 3 (T): H 7.956 7.956 8.080 -0.124 RESID 4 (N): N 118.442 118.442 119.096 -0.654 RESID 4 (N): HA 3.871 3.871 4.142 -0.271 RESID 4 (N): C 173.681 173.681 173.929 -0.248 RESID 4 (N): CA 54.082 54.082 54.727 -0.645 RESID 4 (N): CB 36.408 36.408 37.040 -0.632 RESID 4 (N): H 9.386 9.386 9.025 0.361 RESID 5 (I): N 122.631 122.631 120.282 2.349 RESID 5 (I): HA 3.753 3.753 4.071 -0.318 RESID 5 (I): C 174.173 174.173 174.808 -0.635 RESID 5 (I): CA 60.495 60.495 59.947 0.548 RESID 5 (I): CB 37.366 37.366 39.828 -2.462 RESID 5 (I): H 9.014 9.014 8.421 0.593 RESID 6 (V): N 122.517 122.517 124.826 -2.309 RESID 6 (V): HA 4.754 4.754 4.146 0.608 RESID 6 (V): C 176.823 176.823 175.469 1.354 RESID 6 (V): CA 61.460 61.460 61.547 -0.087 RESID 6 (V): CB 32.841 32.841 31.964 0.877 RESID 6 (V): H 7.855 7.855 8.320 -0.465 RESID 7 (G): N 113.132 113.132 113.313 -0.181 RESID 7 (G): C 171.769 171.769 171.564 0.205 RESID 7 (G): CA 45.741 45.741 45.300 0.442 RESID 7 (G): H 9.056 9.056 8.487 0.569 RESID 8 (K): N 120.212 120.212 120.289 -0.077 RESID 8 (K): HA 5.471 5.471 5.153 0.318 RESID 8 (K): C 176.350 176.350 175.612 0.738 RESID 8 (K): CA 54.423 54.423 54.276 0.147 RESID 8 (K): CB 36.780 36.780 36.808 -0.028 RESID 8 (K): H 8.562 8.562 8.928 -0.366 RESID 9 (V): N 124.855 124.855 126.437 -1.582 RESID 9 (V): HA 3.593 3.593 3.866 -0.273 RESID 9 (V): C 175.952 175.952 176.525 -0.573 RESID 9 (V): CA 64.862 64.862 63.874 0.988 RESID 9 (V): CB 31.936 31.936 30.287 1.649 RESID 9 (V): H 9.039 9.039 9.045 -0.006 RESID 10 (K): N 134.578 134.578 129.183 5.395 RESID 10 (K): HA 4.361 4.361 4.279 0.082 RESID 10 (K): C 175.933 175.933 176.293 -0.360 RESID 10 (K): CA 58.407 58.407 58.494 -0.087 RESID 10 (K): CB 35.024 35.024 34.189 0.835 RESID 10 (K): H 9.363 9.363 8.615 0.748 RESID 11 (W): N 111.228 111.228 115.813 -4.585 RESID 11 (W): HA 4.632 4.632 4.831 -0.199 RESID 11 (W): C 173.662 173.662 173.291 0.371 RESID 11 (W): CA 56.137 56.137 56.328 -0.190 RESID 11 (W): CB 31.191 31.191 29.775 1.416 RESID 11 (W): H 7.415 7.415 7.730 -0.315 RESID 12 (Y): N 120.416 120.416 122.085 -1.669 RESID 12 (Y): HA 4.304 4.304 4.908 -0.604 RESID 12 (Y): C 172.620 172.620 173.801 -1.181 RESID 12 (Y): CA 59.943 59.943 58.551 1.391 RESID 12 (Y): CB 41.465 41.465 41.787 -0.322 RESID 12 (Y): H 9.060 9.060 8.713 0.347 RESID 13 (N): N 126.878 126.878 125.360 1.518 RESID 13 (N): HA 4.904 4.904 5.187 -0.283 RESID 13 (N): C 174.589 174.589 174.883 -0.294 RESID 13 (N): CA 51.608 51.608 52.581 -0.973 RESID 13 (N): CB 40.613 40.613 40.597 0.016 RESID 13 (N): H 7.864 7.864 8.887 -1.023 RESID 14 (S): N 121.333 121.333 121.414 -0.081 RESID 14 (S): HA 4.133 4.133 4.139 -0.006 RESID 14 (S): C 175.517 175.517 175.909 -0.392 RESID 14 (S): CA 61.034 61.034 61.254 -0.220 RESID 14 (S): CB 63.396 63.396 63.059 0.337 RESID 14 (S): H 9.006 9.006 9.108 -0.102 RESID 15 (T): N 116.728 116.728 117.768 -1.040 RESID 15 (T): HA 4.212 4.212 4.178 0.034 RESID 15 (T): C 175.763 175.763 175.366 0.397 RESID 15 (T): CA 65.480 65.480 64.991 0.489 RESID 15 (T): CB 68.613 68.613 68.669 -0.056 RESID 15 (T): H 8.154 8.154 8.342 -0.188 RESID 16 (K): N 119.073 119.073 118.035 1.038 RESID 16 (K): HA 4.260 4.260 4.620 -0.360 RESID 16 (K): C 175.839 175.839 175.813 0.026 RESID 16 (K): CA 56.733 56.733 55.884 0.849 RESID 16 (K): CB 33.427 33.427 33.755 -0.328 RESID 16 (K): H 7.565 7.565 7.433 0.132 RESID 17 (N): N 110.790 110.790 114.389 -3.599 RESID 17 (N): HA 4.056 4.056 4.261 -0.205 RESID 17 (N): C 172.507 172.507 173.434 -0.927 RESID 17 (N): CA 54.765 54.765 54.131 0.634 RESID 17 (N): CB 36.993 36.993 37.645 -0.652 RESID 17 (N): H 7.891 7.891 7.511 0.380 RESID 18 (F): N 111.403 111.403 115.054 -3.651 RESID 18 (F): HA 5.122 5.122 5.823 -0.701 RESID 18 (F): C 172.109 172.109 174.567 -2.458 RESID 18 (F): CA 56.736 56.736 56.657 0.079 RESID 18 (F): CB 41.944 41.944 44.131 -2.187 RESID 18 (F): H 7.145 7.145 7.302 -0.157 RESID 19 (G): N 105.679 105.679 105.975 -0.296 RESID 19 (G): C 170.671 170.671 171.596 -0.925 RESID 19 (G): CA 45.354 45.354 45.384 -0.030 RESID 19 (G): H 8.344 8.344 7.996 0.348 RESID 20 (F): N 114.385 114.385 117.337 -2.952 RESID 20 (F): HA 5.348 5.348 5.157 0.191 RESID 20 (F): C 174.684 174.684 174.183 0.501 RESID 20 (F): CA 56.692 56.692 56.672 0.020 RESID 20 (F): CB 45.138 45.138 44.352 0.786 RESID 20 (F): H 7.938 7.938 7.998 -0.060 RESID 21 (I): N 122.983 122.983 119.617 3.366 RESID 21 (I): HA 4.234 4.234 5.009 -0.775 RESID 21 (I): C 174.362 174.362 173.759 0.603 RESID 21 (I): CA 59.963 59.963 60.690 -0.727 RESID 21 (I): CB 41.465 41.465 41.632 -0.167 RESID 21 (I): H 9.512 9.512 8.867 0.645 RESID 22 (E): N 126.299 126.299 123.634 2.665 RESID 22 (E): HA 4.866 4.866 5.060 -0.194 RESID 22 (E): C 176.463 176.463 175.226 1.237 RESID 22 (E): CA 54.637 54.637 54.369 0.268 RESID 22 (E): CB 32.256 32.256 33.800 -1.544 RESID 22 (E): H 9.188 9.188 8.932 0.256 RESID 23 (Q): N 125.044 125.044 121.271 3.773 RESID 23 (Q): HA 4.603 4.603 4.459 0.144 RESID 23 (Q): C 176.463 176.463 176.181 0.282 RESID 23 (Q): CA 57.010 57.010 55.503 1.507 RESID 23 (Q): CB 31.723 31.723 29.830 1.893 RESID 23 (Q): H 9.368 9.368 8.854 0.514 RESID 24 (D): N 123.911 123.911 123.280 0.631 RESID 24 (D): HA 4.589 4.589 4.374 0.215 RESID 24 (D): C 177.069 177.069 176.478 0.591 RESID 24 (D): CA 55.920 55.920 56.597 -0.678 RESID 24 (D): CB 41.566 41.566 40.708 0.858 RESID 24 (D): H 8.812 8.812 9.145 -0.333 RESID 25 (N): N 114.649 114.649 116.524 -1.875 RESID 25 (N): HA 4.622 4.622 4.704 -0.082 RESID 25 (N): C 176.236 176.236 175.567 0.669 RESID 25 (N): CA 53.460 53.460 53.218 0.242 RESID 25 (N): CB 38.978 38.978 38.019 0.959 RESID 25 (N): H 8.387 8.387 8.007 0.380 RESID 26 (G): N 107.807 107.807 107.331 0.476 RESID 26 (G): C 175.119 175.119 174.398 0.721 RESID 26 (G): CA 45.718 45.718 45.096 0.622 RESID 26 (G): H 8.136 8.136 8.006 0.130 RESID 27 (G): N 106.991 106.991 108.786 -1.795 RESID 27 (G): C 173.340 173.340 173.839 -0.499 RESID 27 (G): CA 44.802 44.802 44.156 0.646 RESID 27 (G): H 8.028 8.028 8.059 -0.031 RESID 28 (K): N 120.252 120.252 119.902 0.350 RESID 28 (K): HA 4.283 4.283 4.355 -0.072 RESID 28 (K): C 176.160 176.160 175.774 0.386 RESID 28 (K): CA 56.435 56.435 56.072 0.363 RESID 28 (K): CB 33.640 33.640 33.620 0.020 RESID 28 (K): H 8.279 8.279 8.376 -0.097 RESID 29 (D): N 121.058 121.058 121.440 -0.382 RESID 29 (D): HA 4.979 4.979 4.599 0.380 RESID 29 (D): C 176.463 176.463 175.614 0.849 RESID 29 (D): CA 55.066 55.066 54.026 1.040 RESID 29 (D): CB 41.305 41.305 41.107 0.198 RESID 29 (D): H 8.398 8.398 8.467 -0.069 RESID 30 (V): N 121.758 121.758 122.312 -0.554 RESID 30 (V): HA 4.283 4.283 4.617 -0.334 RESID 30 (V): C 174.703 174.703 173.489 1.214 RESID 30 (V): CA 61.504 61.504 59.912 1.592 RESID 30 (V): CB 34.811 34.811 34.870 -0.059 RESID 30 (V): H 9.188 9.188 7.941 1.247 RESID 31 (F): N 129.568 129.568 126.531 3.037 RESID 31 (F): HA 4.131 4.131 4.479 -0.348 RESID 31 (F): C 173.226 173.226 173.286 -0.060 RESID 31 (F): CA 58.774 58.774 54.576 4.198 RESID 31 (F): CB 40.773 40.773 39.500 1.273 RESID 31 (F): H 8.631 8.631 8.045 0.586 RESID 32 (V): N 123.423 123.423 120.145 3.278 RESID 32 (V): HA 4.720 4.720 4.258 0.462 RESID 32 (V): C 171.277 171.277 174.100 -2.823 RESID 32 (V): CA 58.953 58.953 60.089 -1.136 RESID 32 (V): CB 34.704 34.704 34.775 -0.071 RESID 32 (V): H 7.923 7.923 8.449 -0.526 RESID 33 (H): N 127.520 127.520 127.750 -0.230 RESID 33 (H): HA 4.878 4.878 5.207 -0.329 RESID 33 (H): C 176.047 176.047 175.836 0.211 RESID 33 (H): CA 56.412 56.412 53.523 2.889 RESID 33 (H): CB 34.811 34.811 32.994 1.817 RESID 33 (H): H 9.433 9.433 8.335 1.098 RESID 34 (K): N 126.435 126.435 124.709 1.726 RESID 34 (K): HA 3.971 3.971 3.871 0.100 RESID 34 (K): C 176.899 176.899 177.623 -0.724 RESID 34 (K): CA 59.599 59.599 58.941 0.657 RESID 34 (K): CB 34.119 34.119 32.162 1.957 RESID 34 (K): H 7.636 7.636 7.339 0.297 RESID 35 (S): N 115.715 115.715 114.910 0.805 RESID 35 (S): HA 4.296 4.296 4.104 0.192 RESID 35 (S): C 177.883 177.883 176.214 1.669 RESID 35 (S): CA 61.904 61.904 61.481 0.423 RESID 35 (S): CB 60.694 60.694 63.092 -2.398 RESID 35 (S): H 9.826 9.826 7.522 2.304 RESID 36 (A): N 125.372 125.372 123.500 1.872 RESID 36 (A): HA 4.474 4.474 4.167 0.307 RESID 36 (A): C 180.060 180.060 179.327 0.733 RESID 36 (A): CA 54.875 54.875 54.745 0.130 RESID 36 (A): CB 19.480 19.480 18.308 1.172 RESID 36 (A): H 7.894 7.894 7.849 0.045 RESID 37 (V): N 123.658 123.658 119.419 4.239 RESID 37 (V): HA 3.231 3.231 3.506 -0.275 RESID 37 (V): C 177.788 177.788 177.583 0.205 RESID 37 (V): CA 67.299 67.299 66.835 0.464 RESID 37 (V): CB 31.723 31.723 31.467 0.256 RESID 37 (V): H 7.375 7.375 7.313 0.062 RESID 38 (D): N 119.153 119.153 120.569 -1.416 RESID 38 (D): HA 4.455 4.455 4.322 0.133 RESID 38 (D): C 181.139 181.139 177.889 3.250 RESID 38 (D): CA 57.034 57.034 57.478 -0.445 RESID 38 (D): CB 40.347 40.347 40.359 -0.012 RESID 38 (D): H 9.013 9.013 8.523 0.490 RESID 39 (A): N 122.566 122.566 121.140 1.426 RESID 39 (A): HA 4.209 4.209 4.139 0.070 RESID 39 (A): C 178.545 178.545 177.527 1.018 RESID 39 (A): CA 54.958 54.958 53.973 0.985 RESID 39 (A): CB 17.990 17.990 19.129 -1.139 RESID 39 (A): H 7.950 7.950 7.731 0.219 RESID 40 (A): N 118.104 118.104 118.364 -0.260 RESID 40 (A): HA 4.531 4.531 4.387 0.144 RESID 40 (A): C 177.523 177.523 177.733 -0.210 RESID 40 (A): CA 52.177 52.177 51.754 0.423 RESID 40 (A): CB 19.853 19.853 21.123 -1.270 RESID 40 (A): H 7.261 7.261 7.300 -0.039 RESID 41 (G): N 107.328 107.328 108.837 -1.509 RESID 41 (G): C 174.362 174.362 174.530 -0.168 RESID 41 (G): CA 45.743 45.743 45.103 0.640 RESID 41 (G): H 8.067 8.067 8.374 -0.307 RESID 42 (L): N 118.370 118.370 121.182 -2.812 RESID 42 (L): HA 4.498 4.498 4.219 0.279 RESID 42 (L): C 176.766 176.766 178.017 -1.251 RESID 42 (L): CA 53.440 53.440 55.012 -1.572 RESID 42 (L): CB 43.807 43.807 42.149 1.658 RESID 42 (L): H 7.326 7.326 7.456 -0.130 RESID 43 (H): N 117.293 117.293 123.243 -5.950 RESID 43 (H): HA 4.556 4.556 4.372 0.184 RESID 43 (H): C 174.457 174.457 175.086 -0.629 RESID 43 (H): CA 57.054 57.054 57.903 -0.849 RESID 43 (H): CB 29.860 29.860 30.394 -0.534 RESID 43 (H): H 8.920 8.920 8.689 0.231 RESID 44 (S): N 110.393 110.393 110.204 0.189 RESID 44 (S): HA 4.063 4.063 4.418 -0.355 RESID 44 (S): C 171.920 171.920 172.216 -0.296 RESID 44 (S): CA 57.034 57.034 57.960 -0.926 RESID 44 (S): CB 63.981 63.981 64.130 -0.149 RESID 44 (S): H 7.644 7.644 7.932 -0.288 RESID 45 (L): N 117.296 117.296 124.227 -6.931 RESID 45 (L): HA 4.593 4.593 4.587 0.006 RESID 45 (L): C 174.760 174.760 174.924 -0.164 RESID 45 (L): CA 53.546 53.546 54.265 -0.719 RESID 45 (L): CB 45.191 45.191 44.224 0.967 RESID 45 (L): H 6.549 6.549 8.230 -1.681 RESID 46 (E): N 119.812 119.812 120.359 -0.547 RESID 46 (E): HA 4.588 4.588 4.672 -0.084 RESID 46 (E): C 175.422 175.422 175.199 0.223 RESID 46 (E): CA 54.359 54.359 54.700 -0.341 RESID 46 (E): CB 32.256 32.256 31.663 0.593 RESID 46 (E): H 8.389 8.389 8.339 0.050 RESID 47 (E): N 121.908 121.908 121.424 0.484 RESID 47 (E): HA 3.566 3.566 4.438 -0.872 RESID 47 (E): C 177.391 177.391 177.364 0.027 RESID 47 (E): CA 58.594 58.594 56.812 1.782 RESID 47 (E): CB 29.594 29.594 29.657 -0.063 RESID 47 (E): H 8.737 8.737 8.535 0.202 RESID 48 (G): N 113.495 113.495 110.539 2.956 RESID 48 (G): C 173.946 173.946 174.174 -0.228 RESID 48 (G): CA 45.449 45.449 44.987 0.462 RESID 48 (G): H 9.059 9.059 8.476 0.583 RESID 49 (Q): N 119.986 119.986 122.949 -2.963 RESID 49 (Q): HA 4.213 4.213 4.444 -0.231 RESID 49 (Q): C 175.744 175.744 174.743 1.001 RESID 49 (Q): CA 56.993 56.993 55.154 1.839 RESID 49 (Q): CB 30.552 30.552 29.835 0.717 RESID 49 (Q): H 7.770 7.770 7.644 0.126 RESID 50 (D): N 125.478 125.478 124.656 0.822 RESID 50 (D): HA 5.243 5.243 5.016 0.227 RESID 50 (D): C 175.914 175.914 175.125 0.789 RESID 50 (D): CA 55.322 55.322 55.371 -0.049 RESID 50 (D): CB 42.636 42.636 42.379 0.257 RESID 50 (D): H 8.608 8.608 8.697 -0.089 RESID 51 (V): N 117.833 117.833 122.079 -4.246 RESID 51 (V): HA 5.161 5.161 4.934 0.227 RESID 51 (V): C 172.980 172.980 173.553 -0.573 RESID 51 (V): CA 59.344 59.344 59.930 -0.586 RESID 51 (V): CB 36.833 36.833 36.238 0.595 RESID 51 (V): H 8.793 8.793 9.117 -0.324 RESID 52 (I): N 123.702 123.702 126.015 -2.313 RESID 52 (I): HA 5.256 5.256 5.349 -0.093 RESID 52 (I): C 174.741 174.741 175.324 -0.583 RESID 52 (I): CA 59.642 59.642 59.601 0.041 RESID 52 (I): CB 40.775 40.775 39.445 1.330 RESID 52 (I): H 8.990 8.990 9.041 -0.051 RESID 53 (F): N 122.138 122.138 121.751 0.387 RESID 53 (F): HA 5.226 5.226 5.677 -0.451 RESID 53 (F): C 171.371 171.371 173.274 -1.903 RESID 53 (F): CA 55.794 55.794 55.154 0.640 RESID 53 (F): CB 41.678 41.678 41.571 0.107 RESID 53 (F): H 9.115 9.115 8.204 0.911 RESID 54 (D): N 117.945 117.945 118.356 -0.411 RESID 54 (D): HA 5.175 5.175 5.325 -0.150 RESID 54 (D): C 174.476 174.476 174.302 0.174 RESID 54 (D): CA 52.157 52.157 53.651 -1.494 RESID 54 (D): CB 42.689 42.689 45.609 -2.920 RESID 54 (D): H 8.955 8.955 9.170 -0.215 RESID 55 (L): N 122.822 122.822 122.476 0.346 RESID 55 (L): HA 5.269 5.269 4.809 0.460 RESID 55 (L): C 176.160 176.160 174.649 1.511 RESID 55 (L): CA 54.513 54.513 53.433 1.080 RESID 55 (L): CB 46.096 46.096 45.815 0.281 RESID 55 (L): H 8.539 8.539 8.945 -0.406 RESID 56 (E): N 127.126 127.126 125.489 1.637 RESID 56 (E): HA 4.681 4.681 4.646 0.035 RESID 56 (E): C 174.286 174.286 174.523 -0.237 RESID 56 (E): CA 55.110 55.110 54.041 1.069 RESID 56 (E): CB 33.533 33.533 33.633 -0.100 RESID 56 (E): H 9.114 9.114 8.083 1.031 RESID 57 (E): N 123.991 123.991 122.372 1.619 RESID 57 (E): HA 5.305 5.305 4.754 0.551 RESID 57 (E): C 176.141 176.141 176.501 -0.360 RESID 57 (E): CA 55.322 55.322 55.654 -0.333 RESID 57 (E): CB 32.149 32.149 30.494 1.655 RESID 57 (E): H 8.602 8.602 8.598 0.004 RESID 58 (K): N 123.941 123.941 125.029 -1.088 RESID 58 (K): HA 4.641 4.641 4.546 0.095 RESID 58 (K): C 176.028 176.028 176.314 -0.286 RESID 58 (K): CA 56.049 56.049 54.842 1.208 RESID 58 (K): CB 35.449 35.449 32.669 2.780 RESID 58 (K): H 8.885 8.885 9.180 -0.295 RESID 59 (Q): N 123.860 123.860 118.189 5.671 RESID 59 (Q): HA 3.972 3.972 4.129 -0.157 RESID 59 (Q): C 175.933 175.933 176.251 -0.318 RESID 59 (Q): CA 56.819 56.819 56.469 0.350 RESID 59 (Q): CB 27.145 27.145 27.705 -0.560 RESID 59 (Q): H 9.521 9.521 8.226 1.295 RESID 60 (G): N 104.690 104.690 112.224 -7.534 RESID 60 (G): C 173.794 173.794 174.166 -0.372 RESID 60 (G): CA 45.741 45.741 45.361 0.380 RESID 60 (G): H 8.774 8.774 8.731 0.043 RESID 61 (K): N 121.572 121.572 123.561 -1.989 RESID 61 (K): HA 4.656 4.656 4.767 -0.111 RESID 61 (K): C 173.964 173.964 174.974 -1.010 RESID 61 (K): CA 55.087 55.087 55.086 0.001 RESID 61 (K): CB 35.130 35.130 34.039 1.091 RESID 61 (K): H 7.879 7.879 7.898 -0.019 RESID 62 (A): N 125.544 125.544 124.415 1.129 RESID 62 (A): HA 5.180 5.180 5.142 0.038 RESID 62 (A): C 176.652 176.652 175.310 1.342 RESID 62 (A): CA 51.236 51.236 50.763 0.473 RESID 62 (A): CB 21.184 21.184 21.558 -0.374 RESID 62 (A): H 8.371 8.371 8.598 -0.227 RESID 63 (Y): N 121.046 121.046 121.381 -0.335 RESID 63 (Y): HA 5.372 5.372 4.903 0.469 RESID 63 (Y): C 173.851 173.851 173.186 0.665 RESID 63 (Y): CA 56.689 56.689 53.623 3.066 RESID 63 (Y): CB 41.198 41.198 40.085 1.113 RESID 63 (Y): H 9.100 9.100 8.239 0.861 RESID 64 (A): N 122.631 122.631 125.284 -2.653 RESID 64 (A): HA 5.055 5.055 4.784 0.271 RESID 64 (A): C 176.255 176.255 176.142 0.113 RESID 64 (A): CA 51.087 51.087 51.188 -0.101 RESID 64 (A): CB 20.438 20.438 19.050 1.388 RESID 64 (A): H 8.530 8.530 8.527 0.003 RESID 65 (V): N 114.139 114.139 118.031 -3.892 RESID 65 (V): HA 4.736 4.736 4.449 0.287 RESID 65 (V): C 174.892 174.892 174.815 0.077 RESID 65 (V): CA 59.063 59.063 58.790 0.273 RESID 65 (V): CB 36.195 36.195 35.840 0.355 RESID 65 (V): H 9.166 9.166 8.815 0.351 RESID 66 (N): N 118.454 118.454 119.169 -0.715 RESID 66 (N): HA 4.348 4.348 4.352 -0.004 RESID 66 (N): C 175.214 175.214 174.455 0.759 RESID 66 (N): CA 53.183 53.183 54.008 -0.825 RESID 66 (N): CB 36.621 36.621 37.335 -0.714 RESID 66 (N): H 8.869 8.869 8.912 -0.043 RESID 67 (L): N 118.296 118.296 119.864 -1.568 RESID 67 (L): HA 4.503 4.503 5.053 -0.550 RESID 67 (L): C 177.561 177.561 177.539 0.022 RESID 67 (L): CA 56.134 56.134 55.269 0.865 RESID 67 (L): CB 43.221 43.221 42.872 0.349 RESID 67 (L): H 8.499 8.499 7.444 1.055 RESID 68 (R): N 123.530 123.530 123.216 0.314 RESID 68 (R): HA 4.575 4.575 4.669 -0.094 RESID 68 (R): C 174.703 174.703 174.053 0.650 RESID 68 (R): CA 55.341 55.341 54.386 0.955 RESID 68 (R): CB 34.172 34.172 33.585 0.587 RESID 68 (R): H 9.383 9.383 8.973 0.410 RESID 69 (I): N 120.665 120.665 122.466 -1.801 RESID 69 (I): HA 4.463 4.463 4.418 0.045 RESID 69 (I): C 175.801 175.801 175.901 -0.100 RESID 69 (I): CA 60.220 60.220 59.298 0.922 RESID 69 (I): CB 38.005 38.005 37.733 0.272 RESID 69 (I): H 8.580 8.580 8.488 0.092 N HA C CA CB H RESID 3 (T): -4.408 -0.136 -0.878 -0.713 1.768 -0.124 RESID 4 (N): -0.654 -0.271 -0.248 -0.645 -0.632 0.361 RESID 5 (I): 2.349 -0.318 -0.635 0.548 -2.462 0.593 RESID 6 (V): -2.309 0.608 1.354 -0.087 0.877 -0.465 RESID 7 (G): -0.181 ----- 0.205 0.442 ----- 0.569 RESID 8 (K): -0.077 0.318 0.738 0.147 -0.028 -0.366 RESID 9 (V): -1.582 -0.273 -0.573 0.988 1.649 -0.006 RESID 10 (K): 5.395 0.082 -0.360 -0.087 0.835 0.748 RESID 11 (W): -4.585 -0.199 0.371 -0.190 1.416 -0.315 RESID 12 (Y): -1.669 -0.604 -1.181 1.391 -0.322 0.347 RESID 13 (N): 1.518 -0.283 -0.294 -0.973 0.016 -1.023 RESID 14 (S): -0.081 -0.006 -0.392 -0.220 0.337 -0.102 RESID 15 (T): -1.040 0.034 0.397 0.489 -0.056 -0.188 RESID 16 (K): 1.038 -0.360 0.026 0.849 -0.328 0.132 RESID 17 (N): -3.599 -0.205 -0.927 0.634 -0.652 0.380 RESID 18 (F): -3.651 -0.701 -2.458 0.079 -2.187 -0.157 RESID 19 (G): -0.296 ----- -0.925 -0.030 ----- 0.348 RESID 20 (F): -2.952 0.191 0.501 0.020 0.786 -0.060 RESID 21 (I): 3.366 -0.775 0.603 -0.727 -0.167 0.645 RESID 22 (E): 2.665 -0.194 1.237 0.268 -1.544 0.256 RESID 23 (Q): 3.773 0.144 0.282 1.507 1.893 0.514 RESID 24 (D): 0.631 0.215 0.591 -0.678 0.858 -0.333 RESID 25 (N): -1.875 -0.082 0.669 0.242 0.959 0.380 RESID 26 (G): 0.476 ----- 0.721 0.622 ----- 0.130 RESID 27 (G): -1.795 ----- -0.499 0.646 ----- -0.031 RESID 28 (K): 0.350 -0.072 0.386 0.363 0.020 -0.097 RESID 29 (D): -0.382 0.380 0.849 1.040 0.198 -0.069 RESID 30 (V): -0.554 -0.334 1.214 1.592 -0.059 1.247 RESID 31 (F): 3.037 -0.348 -0.060 4.198 1.273 0.586 RESID 32 (V): 3.278 0.462 -2.823 -1.136 -0.071 -0.526 RESID 33 (H): -0.230 -0.329 0.211 2.889 1.817 1.098 RESID 34 (K): 1.726 0.100 -0.724 0.657 1.957 0.297 RESID 35 (S): 0.805 0.192 1.669 0.423 -2.398 2.304 RESID 36 (A): 1.872 0.307 0.733 0.130 1.172 0.045 RESID 37 (V): 4.239 -0.275 0.205 0.464 0.256 0.062 RESID 38 (D): -1.416 0.133 3.250 -0.445 -0.012 0.490 RESID 39 (A): 1.426 0.070 1.018 0.985 -1.139 0.219 RESID 40 (A): -0.260 0.144 -0.210 0.423 -1.270 -0.039 RESID 41 (G): -1.509 ----- -0.168 0.640 ----- -0.307 RESID 42 (L): -2.812 0.279 -1.251 -1.572 1.658 -0.130 RESID 43 (H): -5.950 0.184 -0.629 -0.849 -0.534 0.231 RESID 44 (S): 0.189 -0.355 -0.296 -0.926 -0.149 -0.288 RESID 45 (L): -6.931 0.006 -0.164 -0.719 0.967 -1.681 RESID 46 (E): -0.547 -0.084 0.223 -0.341 0.593 0.050 RESID 47 (E): 0.484 -0.872 0.027 1.782 -0.063 0.202 RESID 48 (G): 2.956 ----- -0.228 0.462 ----- 0.583 RESID 49 (Q): -2.963 -0.231 1.001 1.839 0.717 0.126 RESID 50 (D): 0.822 0.227 0.789 -0.049 0.257 -0.089 RESID 51 (V): -4.246 0.227 -0.573 -0.586 0.595 -0.324 RESID 52 (I): -2.313 -0.093 -0.583 0.041 1.330 -0.051 RESID 53 (F): 0.387 -0.451 -1.903 0.640 0.107 0.911 RESID 54 (D): -0.411 -0.150 0.174 -1.494 -2.920 -0.215 RESID 55 (L): 0.346 0.460 1.511 1.080 0.281 -0.406 RESID 56 (E): 1.637 0.035 -0.237 1.069 -0.100 1.031 RESID 57 (E): 1.619 0.551 -0.360 -0.333 1.655 0.004 RESID 58 (K): -1.088 0.095 -0.286 1.208 2.780 -0.295 RESID 59 (Q): 5.671 -0.157 -0.318 0.350 -0.560 1.295 RESID 60 (G): -7.534 ----- -0.372 0.380 ----- 0.043 RESID 61 (K): -1.989 -0.111 -1.010 0.001 1.091 -0.019 RESID 62 (A): 1.129 0.038 1.342 0.473 -0.374 -0.227 RESID 63 (Y): -0.335 0.469 0.665 3.066 1.113 0.861 RESID 64 (A): -2.653 0.271 0.113 -0.101 1.388 0.003 RESID 65 (V): -3.892 0.287 0.077 0.273 0.355 0.351 RESID 66 (N): -0.715 -0.004 0.759 -0.825 -0.714 -0.043 RESID 67 (L): -1.568 -0.550 0.022 0.865 0.349 1.055 RESID 68 (R): 0.314 -0.094 0.650 0.955 0.587 0.410 RESID 69 (I): -1.801 0.045 -0.100 0.922 0.272 0.092 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 67 Average Difference: 0.438 +/- 2.663 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 61 Average Difference: 0.042 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 68 Average Difference: -0.055 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 68 Average Difference: -0.366 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 61 Average Difference: -0.230 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 67 Average Difference: -0.165 +/- 0.568 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.710 -0.023 RESID 2 (A): C 176.000 176.000 176.013 -0.013 RESID 2 (A): CA 52.442 52.442 51.206 1.236 RESID 2 (A): CB 20.225 20.225 19.925 0.300 RESID 3 (T): N 110.168 110.168 115.702 -5.534 RESID 3 (T): HA 4.792 4.792 4.662 0.130 RESID 3 (T): C 173.794 173.794 174.574 -0.780 RESID 3 (T): CA 59.089 59.089 60.154 -1.065 RESID 3 (T): CB 72.498 72.498 69.856 2.642 RESID 3 (T): H 7.956 7.956 8.330 -0.374 RESID 4 (N): N 118.442 118.442 120.274 -1.832 RESID 4 (N): HA 3.871 3.871 4.203 -0.332 RESID 4 (N): C 173.681 173.681 173.994 -0.313 RESID 4 (N): CA 54.082 54.082 54.751 -0.669 RESID 4 (N): CB 36.408 36.408 36.999 -0.591 RESID 4 (N): H 9.386 9.386 8.993 0.393 RESID 5 (I): N 122.631 122.631 119.564 3.067 RESID 5 (I): HA 3.753 3.753 3.990 -0.237 RESID 5 (I): C 174.173 174.173 175.107 -0.934 RESID 5 (I): CA 60.495 60.495 60.247 0.248 RESID 5 (I): CB 37.366 37.366 39.463 -2.097 RESID 5 (I): H 9.014 9.014 8.493 0.521 RESID 6 (V): N 122.517 122.517 122.979 -0.462 RESID 6 (V): HA 4.754 4.754 4.081 0.673 RESID 6 (V): C 176.823 176.823 175.692 1.131 RESID 6 (V): CA 61.460 61.460 61.737 -0.277 RESID 6 (V): CB 32.841 32.841 32.315 0.526 RESID 6 (V): H 7.855 7.855 8.223 -0.368 RESID 7 (G): N 113.132 113.132 113.017 0.115 RESID 7 (G): C 171.769 171.769 171.409 0.360 RESID 7 (G): CA 45.741 45.741 45.717 0.024 RESID 7 (G): H 9.056 9.056 8.178 0.878 RESID 8 (K): N 120.212 120.212 119.968 0.244 RESID 8 (K): HA 5.471 5.471 5.171 0.300 RESID 8 (K): C 176.350 176.350 175.578 0.772 RESID 8 (K): CA 54.423 54.423 54.369 0.054 RESID 8 (K): CB 36.780 36.780 37.040 -0.260 RESID 8 (K): H 8.562 8.562 8.943 -0.381 RESID 9 (V): N 124.855 124.855 127.109 -2.254 RESID 9 (V): HA 3.593 3.593 3.836 -0.243 RESID 9 (V): C 175.952 175.952 176.272 -0.320 RESID 9 (V): CA 64.862 64.862 63.864 0.998 RESID 9 (V): CB 31.936 31.936 30.200 1.736 RESID 9 (V): H 9.039 9.039 9.088 -0.049 RESID 10 (K): N 134.578 134.578 129.939 4.639 RESID 10 (K): HA 4.361 4.361 4.240 0.121 RESID 10 (K): C 175.933 175.933 176.121 -0.188 RESID 10 (K): CA 58.407 58.407 58.594 -0.187 RESID 10 (K): CB 35.024 35.024 33.784 1.240 RESID 10 (K): H 9.363 9.363 8.638 0.725 RESID 11 (W): N 111.228 111.228 114.293 -3.065 RESID 11 (W): HA 4.632 4.632 4.808 -0.176 RESID 11 (W): C 173.662 173.662 173.339 0.323 RESID 11 (W): CA 56.137 56.137 56.505 -0.368 RESID 11 (W): CB 31.191 31.191 30.697 0.494 RESID 11 (W): H 7.415 7.415 7.762 -0.347 RESID 12 (Y): N 120.416 120.416 121.268 -0.852 RESID 12 (Y): HA 4.304 4.304 4.957 -0.653 RESID 12 (Y): C 172.620 172.620 173.824 -1.204 RESID 12 (Y): CA 59.943 59.943 58.712 1.231 RESID 12 (Y): CB 41.465 41.465 41.672 -0.207 RESID 12 (Y): H 9.060 9.060 8.572 0.488 RESID 13 (N): N 126.878 126.878 126.017 0.861 RESID 13 (N): HA 4.904 4.904 5.112 -0.208 RESID 13 (N): C 174.589 174.589 174.431 0.158 RESID 13 (N): CA 51.608 51.608 52.583 -0.975 RESID 13 (N): CB 40.613 40.613 40.523 0.090 RESID 13 (N): H 7.864 7.864 8.812 -0.948 RESID 14 (S): N 121.333 121.333 120.520 0.813 RESID 14 (S): HA 4.133 4.133 4.071 0.062 RESID 14 (S): C 175.517 175.517 175.312 0.205 RESID 14 (S): CA 61.034 61.034 61.469 -0.435 RESID 14 (S): CB 63.396 63.396 63.011 0.385 RESID 14 (S): H 9.006 9.006 9.027 -0.021 RESID 15 (T): N 116.728 116.728 116.387 0.341 RESID 15 (T): HA 4.212 4.212 4.154 0.058 RESID 15 (T): C 175.763 175.763 175.180 0.583 RESID 15 (T): CA 65.480 65.480 64.602 0.878 RESID 15 (T): CB 68.613 68.613 68.762 -0.149 RESID 15 (T): H 8.154 8.154 8.020 0.135 RESID 16 (K): N 119.073 119.073 118.262 0.811 RESID 16 (K): HA 4.260 4.260 4.504 -0.244 RESID 16 (K): C 175.839 175.839 175.317 0.522 RESID 16 (K): CA 56.733 56.733 55.772 0.961 RESID 16 (K): CB 33.427 33.427 33.546 -0.119 RESID 16 (K): H 7.565 7.565 7.475 0.090 RESID 17 (N): N 110.790 110.790 113.506 -2.716 RESID 17 (N): HA 4.056 4.056 4.195 -0.139 RESID 17 (N): C 172.507 172.507 173.264 -0.757 RESID 17 (N): CA 54.765 54.765 53.756 1.009 RESID 17 (N): CB 36.993 36.993 37.285 -0.292 RESID 17 (N): H 7.891 7.891 7.286 0.605 RESID 18 (F): N 111.403 111.403 114.831 -3.428 RESID 18 (F): HA 5.122 5.122 5.271 -0.149 RESID 18 (F): C 172.109 172.109 174.947 -2.838 RESID 18 (F): CA 56.736 56.736 56.561 0.175 RESID 18 (F): CB 41.944 41.944 43.164 -1.220 RESID 18 (F): H 7.145 7.145 7.126 0.019 RESID 19 (G): N 105.679 105.679 107.131 -1.452 RESID 19 (G): C 170.671 170.671 171.773 -1.102 RESID 19 (G): CA 45.354 45.354 45.302 0.052 RESID 19 (G): H 8.344 8.344 8.025 0.319 RESID 20 (F): N 114.385 114.385 117.069 -2.684 RESID 20 (F): HA 5.348 5.348 5.281 0.067 RESID 20 (F): C 174.684 174.684 174.351 0.333 RESID 20 (F): CA 56.692 56.692 56.423 0.269 RESID 20 (F): CB 45.138 45.138 44.221 0.917 RESID 20 (F): H 7.938 7.938 8.315 -0.377 RESID 21 (I): N 122.983 122.983 119.050 3.933 RESID 21 (I): HA 4.234 4.234 4.920 -0.686 RESID 21 (I): C 174.362 174.362 173.716 0.646 RESID 21 (I): CA 59.963 59.963 60.427 -0.464 RESID 21 (I): CB 41.465 41.465 41.953 -0.488 RESID 21 (I): H 9.512 9.512 8.987 0.525 RESID 22 (E): N 126.299 126.299 123.009 3.290 RESID 22 (E): HA 4.866 4.866 5.006 -0.140 RESID 22 (E): C 176.463 176.463 174.859 1.604 RESID 22 (E): CA 54.637 54.637 54.559 0.078 RESID 22 (E): CB 32.256 32.256 33.652 -1.396 RESID 22 (E): H 9.188 9.188 9.218 -0.030 RESID 23 (Q): N 125.044 125.044 122.166 2.878 RESID 23 (Q): HA 4.603 4.603 4.599 0.004 RESID 23 (Q): C 176.463 176.463 176.346 0.117 RESID 23 (Q): CA 57.010 57.010 55.163 1.847 RESID 23 (Q): CB 31.723 31.723 30.232 1.492 RESID 23 (Q): H 9.368 9.368 8.681 0.687 RESID 24 (D): N 123.911 123.911 122.477 1.434 RESID 24 (D): HA 4.589 4.589 4.415 0.174 RESID 24 (D): C 177.069 177.069 176.721 0.348 RESID 24 (D): CA 55.920 55.920 56.535 -0.615 RESID 24 (D): CB 41.566 41.566 40.629 0.937 RESID 24 (D): H 8.812 8.812 8.945 -0.133 RESID 25 (N): N 114.649 114.649 115.541 -0.892 RESID 25 (N): HA 4.622 4.622 4.669 -0.047 RESID 25 (N): C 176.236 176.236 175.391 0.845 RESID 25 (N): CA 53.460 53.460 53.294 0.166 RESID 25 (N): CB 38.978 38.978 38.791 0.188 RESID 25 (N): H 8.387 8.387 8.213 0.174 RESID 26 (G): N 107.807 107.807 107.993 -0.186 RESID 26 (G): C 175.119 175.119 174.114 1.005 RESID 26 (G): CA 45.718 45.718 44.984 0.734 RESID 26 (G): H 8.136 8.136 8.081 0.055 RESID 27 (G): N 106.991 106.991 108.763 -1.772 RESID 27 (G): C 173.340 173.340 173.922 -0.582 RESID 27 (G): CA 44.802 44.802 44.402 0.400 RESID 27 (G): H 8.028 8.028 7.916 0.112 RESID 28 (K): N 120.252 120.252 119.719 0.533 RESID 28 (K): HA 4.283 4.283 4.331 -0.048 RESID 28 (K): C 176.160 176.160 176.172 -0.012 RESID 28 (K): CA 56.435 56.435 56.014 0.421 RESID 28 (K): CB 33.640 33.640 33.108 0.532 RESID 28 (K): H 8.279 8.279 8.219 0.060 RESID 29 (D): N 121.058 121.058 120.983 0.075 RESID 29 (D): HA 4.979 4.979 4.660 0.319 RESID 29 (D): C 176.463 176.463 175.345 1.118 RESID 29 (D): CA 55.066 55.066 55.139 -0.073 RESID 29 (D): CB 41.305 41.305 40.593 0.712 RESID 29 (D): H 8.398 8.398 8.574 -0.176 RESID 30 (V): N 121.758 121.758 124.549 -2.791 RESID 30 (V): HA 4.283 4.283 4.447 -0.164 RESID 30 (V): C 174.703 174.703 173.672 1.031 RESID 30 (V): CA 61.504 61.504 59.710 1.794 RESID 30 (V): CB 34.811 34.811 33.974 0.837 RESID 30 (V): H 9.188 9.188 7.969 1.219 RESID 31 (F): N 129.568 129.568 126.923 2.645 RESID 31 (F): HA 4.131 4.131 4.383 -0.252 RESID 31 (F): C 173.226 173.226 173.554 -0.328 RESID 31 (F): CA 58.774 58.774 54.137 4.637 RESID 31 (F): CB 40.773 40.773 39.101 1.672 RESID 31 (F): H 8.631 8.631 8.366 0.265 RESID 32 (V): N 123.423 123.423 121.955 1.468 RESID 32 (V): HA 4.720 4.720 4.141 0.579 RESID 32 (V): C 171.277 171.277 174.577 -3.300 RESID 32 (V): CA 58.953 58.953 60.777 -1.824 RESID 32 (V): CB 34.704 34.704 33.554 1.149 RESID 32 (V): H 7.923 7.923 8.440 -0.517 RESID 33 (H): N 127.520 127.520 128.444 -0.924 RESID 33 (H): HA 4.878 4.878 4.983 -0.105 RESID 33 (H): C 176.047 176.047 175.642 0.405 RESID 33 (H): CA 56.412 56.412 55.453 0.959 RESID 33 (H): CB 34.811 34.811 32.422 2.389 RESID 33 (H): H 9.433 9.433 8.112 1.321 RESID 34 (K): N 126.435 126.435 126.932 -0.497 RESID 34 (K): HA 3.971 3.971 4.049 -0.078 RESID 34 (K): C 176.899 176.899 177.688 -0.789 RESID 34 (K): CA 59.599 59.599 57.868 1.731 RESID 34 (K): CB 34.119 34.119 32.231 1.888 RESID 34 (K): H 7.636 7.636 8.140 -0.504 RESID 35 (S): N 115.715 115.715 115.372 0.343 RESID 35 (S): HA 4.296 4.296 4.209 0.087 RESID 35 (S): C 177.883 177.883 176.141 1.742 RESID 35 (S): CA 61.904 61.904 60.923 0.981 RESID 35 (S): CB 60.694 60.694 62.890 -2.196 RESID 35 (S): H 9.826 9.826 7.501 2.325 RESID 36 (A): N 125.372 125.372 123.767 1.605 RESID 36 (A): HA 4.474 4.474 4.119 0.355 RESID 36 (A): C 180.060 180.060 179.123 0.937 RESID 36 (A): CA 54.875 54.875 54.866 0.009 RESID 36 (A): CB 19.480 19.480 18.468 1.012 RESID 36 (A): H 7.894 7.894 7.560 0.334 RESID 37 (V): N 123.658 123.658 118.199 5.459 RESID 37 (V): HA 3.231 3.231 3.576 -0.345 RESID 37 (V): C 177.788 177.788 177.518 0.270 RESID 37 (V): CA 67.299 67.299 66.370 0.929 RESID 37 (V): CB 31.723 31.723 31.616 0.106 RESID 37 (V): H 7.375 7.375 7.709 -0.334 RESID 38 (D): N 119.153 119.153 120.406 -1.253 RESID 38 (D): HA 4.455 4.455 4.368 0.087 RESID 38 (D): C 181.139 181.139 177.609 3.530 RESID 38 (D): CA 57.034 57.034 57.011 0.023 RESID 38 (D): CB 40.347 40.347 40.874 -0.527 RESID 38 (D): H 9.013 9.013 8.196 0.817 RESID 39 (A): N 122.566 122.566 120.881 1.685 RESID 39 (A): HA 4.209 4.209 4.058 0.151 RESID 39 (A): C 178.545 178.545 178.010 0.535 RESID 39 (A): CA 54.958 54.958 54.288 0.670 RESID 39 (A): CB 17.990 17.990 19.303 -1.313 RESID 39 (A): H 7.950 7.950 7.695 0.255 RESID 40 (A): N 118.104 118.104 117.542 0.562 RESID 40 (A): HA 4.531 4.531 4.536 -0.005 RESID 40 (A): C 177.523 177.523 177.723 -0.200 RESID 40 (A): CA 52.177 52.177 51.568 0.609 RESID 40 (A): CB 19.853 19.853 20.411 -0.558 RESID 40 (A): H 7.261 7.261 7.439 -0.178 RESID 41 (G): N 107.328 107.328 109.176 -1.848 RESID 41 (G): C 174.362 174.362 174.427 -0.065 RESID 41 (G): CA 45.743 45.743 45.364 0.379 RESID 41 (G): H 8.067 8.067 8.205 -0.138 RESID 42 (L): N 118.370 118.370 121.617 -3.247 RESID 42 (L): HA 4.498 4.498 4.239 0.259 RESID 42 (L): C 176.766 176.766 177.792 -1.026 RESID 42 (L): CA 53.440 53.440 54.829 -1.389 RESID 42 (L): CB 43.807 43.807 42.300 1.507 RESID 42 (L): H 7.326 7.326 7.593 -0.267 RESID 43 (H): N 117.293 117.293 124.459 -7.166 RESID 43 (H): HA 4.556 4.556 4.319 0.237 RESID 43 (H): C 174.457 174.457 174.769 -0.312 RESID 43 (H): CA 57.054 57.054 58.633 -1.579 RESID 43 (H): CB 29.860 29.860 30.531 -0.671 RESID 43 (H): H 8.920 8.920 8.725 0.195 RESID 44 (S): N 110.393 110.393 110.609 -0.216 RESID 44 (S): HA 4.063 4.063 4.427 -0.364 RESID 44 (S): C 171.920 171.920 172.716 -0.796 RESID 44 (S): CA 57.034 57.034 58.107 -1.073 RESID 44 (S): CB 63.981 63.981 65.713 -1.732 RESID 44 (S): H 7.644 7.644 7.751 -0.107 RESID 45 (L): N 117.296 117.296 124.015 -6.719 RESID 45 (L): HA 4.593 4.593 4.643 -0.050 RESID 45 (L): C 174.760 174.760 175.636 -0.876 RESID 45 (L): CA 53.546 53.546 54.325 -0.779 RESID 45 (L): CB 45.191 45.191 43.741 1.450 RESID 45 (L): H 6.549 6.549 8.375 -1.826 RESID 46 (E): N 119.812 119.812 118.249 1.563 RESID 46 (E): HA 4.588 4.588 4.619 -0.031 RESID 46 (E): C 175.422 175.422 175.033 0.389 RESID 46 (E): CA 54.359 54.359 54.804 -0.445 RESID 46 (E): CB 32.256 32.256 32.144 0.112 RESID 46 (E): H 8.389 8.389 8.268 0.121 RESID 47 (E): N 121.908 121.908 121.435 0.473 RESID 47 (E): HA 3.566 3.566 4.350 -0.784 RESID 47 (E): C 177.391 177.391 177.477 -0.086 RESID 47 (E): CA 58.594 58.594 56.625 1.969 RESID 47 (E): CB 29.594 29.594 29.675 -0.081 RESID 47 (E): H 8.737 8.737 8.745 -0.008 RESID 48 (G): N 113.495 113.495 111.048 2.447 RESID 48 (G): C 173.946 173.946 174.315 -0.369 RESID 48 (G): CA 45.449 45.449 45.058 0.391 RESID 48 (G): H 9.059 9.059 8.530 0.529 RESID 49 (Q): N 119.986 119.986 123.177 -3.191 RESID 49 (Q): HA 4.213 4.213 4.370 -0.157 RESID 49 (Q): C 175.744 175.744 175.056 0.688 RESID 49 (Q): CA 56.993 56.993 55.352 1.641 RESID 49 (Q): CB 30.552 30.552 29.191 1.361 RESID 49 (Q): H 7.770 7.770 7.629 0.141 RESID 50 (D): N 125.478 125.478 126.170 -0.692 RESID 50 (D): HA 5.243 5.243 4.832 0.411 RESID 50 (D): C 175.914 175.914 175.267 0.647 RESID 50 (D): CA 55.322 55.322 56.173 -0.851 RESID 50 (D): CB 42.636 42.636 41.788 0.848 RESID 50 (D): H 8.608 8.608 8.753 -0.145 RESID 51 (V): N 117.833 117.833 122.361 -4.528 RESID 51 (V): HA 5.161 5.161 4.811 0.350 RESID 51 (V): C 172.980 172.980 173.592 -0.612 RESID 51 (V): CA 59.344 59.344 60.171 -0.827 RESID 51 (V): CB 36.833 36.833 36.230 0.603 RESID 51 (V): H 8.793 8.793 9.068 -0.275 RESID 52 (I): N 123.702 123.702 126.285 -2.583 RESID 52 (I): HA 5.256 5.256 5.339 -0.083 RESID 52 (I): C 174.741 174.741 175.346 -0.605 RESID 52 (I): CA 59.642 59.642 59.662 -0.020 RESID 52 (I): CB 40.775 40.775 39.309 1.466 RESID 52 (I): H 8.990 8.990 9.069 -0.079 RESID 53 (F): N 122.138 122.138 122.270 -0.132 RESID 53 (F): HA 5.226 5.226 5.720 -0.494 RESID 53 (F): C 171.371 171.371 173.328 -1.957 RESID 53 (F): CA 55.794 55.794 54.997 0.797 RESID 53 (F): CB 41.678 41.678 41.574 0.104 RESID 53 (F): H 9.115 9.115 8.313 0.802 RESID 54 (D): N 117.945 117.945 119.475 -1.530 RESID 54 (D): HA 5.175 5.175 5.632 -0.457 RESID 54 (D): C 174.476 174.476 174.546 -0.070 RESID 54 (D): CA 52.157 52.157 53.669 -1.512 RESID 54 (D): CB 42.689 42.689 44.712 -2.023 RESID 54 (D): H 8.955 8.955 9.194 -0.239 RESID 55 (L): N 122.822 122.822 123.317 -0.495 RESID 55 (L): HA 5.269 5.269 5.123 0.146 RESID 55 (L): C 176.160 176.160 174.432 1.728 RESID 55 (L): CA 54.513 54.513 53.515 0.998 RESID 55 (L): CB 46.096 46.096 46.739 -0.642 RESID 55 (L): H 8.539 8.539 8.773 -0.234 RESID 56 (E): N 127.126 127.126 124.213 2.913 RESID 56 (E): HA 4.681 4.681 4.660 0.021 RESID 56 (E): C 174.286 174.286 174.161 0.125 RESID 56 (E): CA 55.110 55.110 55.266 -0.156 RESID 56 (E): CB 33.533 33.533 33.344 0.189 RESID 56 (E): H 9.114 9.114 8.051 1.063 RESID 57 (E): N 123.991 123.991 124.172 -0.181 RESID 57 (E): HA 5.305 5.305 4.625 0.680 RESID 57 (E): C 176.141 176.141 176.435 -0.294 RESID 57 (E): CA 55.322 55.322 55.901 -0.579 RESID 57 (E): CB 32.149 32.149 31.104 1.045 RESID 57 (E): H 8.602 8.602 8.708 -0.106 RESID 58 (K): N 123.941 123.941 127.018 -3.077 RESID 58 (K): HA 4.641 4.641 4.520 0.121 RESID 58 (K): C 176.028 176.028 176.485 -0.457 RESID 58 (K): CA 56.049 56.049 55.840 0.209 RESID 58 (K): CB 35.449 35.449 31.469 3.980 RESID 58 (K): H 8.885 8.885 8.804 0.081 RESID 59 (Q): N 123.860 123.860 121.567 2.293 RESID 59 (Q): HA 3.972 3.972 3.975 -0.003 RESID 59 (Q): C 175.933 175.933 176.077 -0.144 RESID 59 (Q): CA 56.819 56.819 58.301 -1.482 RESID 59 (Q): CB 27.145 27.145 27.151 -0.006 RESID 59 (Q): H 9.521 9.521 8.581 0.940 RESID 60 (G): N 104.690 104.690 105.889 -1.199 RESID 60 (G): C 173.794 173.794 174.331 -0.537 RESID 60 (G): CA 45.741 45.741 45.010 0.731 RESID 60 (G): H 8.774 8.774 8.386 0.388 RESID 61 (K): N 121.572 121.572 121.424 0.148 RESID 61 (K): HA 4.656 4.656 4.699 -0.043 RESID 61 (K): C 173.964 173.964 174.786 -0.822 RESID 61 (K): CA 55.087 55.087 54.818 0.269 RESID 61 (K): CB 35.130 35.130 34.366 0.764 RESID 61 (K): H 7.879 7.879 7.953 -0.074 RESID 62 (A): N 125.544 125.544 122.961 2.583 RESID 62 (A): HA 5.180 5.180 4.601 0.579 RESID 62 (A): C 176.652 176.652 174.737 1.915 RESID 62 (A): CA 51.236 51.236 50.697 0.539 RESID 62 (A): CB 21.184 21.184 20.789 0.395 RESID 62 (A): H 8.371 8.371 8.487 -0.116 RESID 63 (Y): N 121.046 121.046 121.543 -0.497 RESID 63 (Y): HA 5.372 5.372 5.113 0.259 RESID 63 (Y): C 173.851 173.851 173.470 0.381 RESID 63 (Y): CA 56.689 56.689 53.810 2.879 RESID 63 (Y): CB 41.198 41.198 40.377 0.821 RESID 63 (Y): H 9.100 9.100 7.640 1.460 RESID 64 (A): N 122.631 122.631 125.949 -3.318 RESID 64 (A): HA 5.055 5.055 5.029 0.026 RESID 64 (A): C 176.255 176.255 176.330 -0.075 RESID 64 (A): CA 51.087 51.087 50.573 0.514 RESID 64 (A): CB 20.438 20.438 19.415 1.023 RESID 64 (A): H 8.530 8.530 8.645 -0.115 RESID 65 (V): N 114.139 114.139 117.966 -3.827 RESID 65 (V): HA 4.736 4.736 4.604 0.132 RESID 65 (V): C 174.892 174.892 175.046 -0.154 RESID 65 (V): CA 59.063 59.063 59.051 0.012 RESID 65 (V): CB 36.195 36.195 35.541 0.654 RESID 65 (V): H 9.166 9.166 8.950 0.216 RESID 66 (N): N 118.454 118.454 117.363 1.091 RESID 66 (N): HA 4.348 4.348 4.372 -0.024 RESID 66 (N): C 175.214 175.214 173.640 1.574 RESID 66 (N): CA 53.183 53.183 53.569 -0.386 RESID 66 (N): CB 36.621 36.621 37.576 -0.955 RESID 66 (N): H 8.869 8.869 8.720 0.149 RESID 67 (L): N 118.296 118.296 119.696 -1.400 RESID 67 (L): HA 4.503 4.503 5.121 -0.618 RESID 67 (L): C 177.561 177.561 177.123 0.438 RESID 67 (L): CA 56.134 56.134 54.733 1.401 RESID 67 (L): CB 43.221 43.221 42.772 0.449 RESID 67 (L): H 8.499 8.499 8.241 0.258 RESID 68 (R): N 123.530 123.530 123.049 0.481 RESID 68 (R): HA 4.575 4.575 4.582 -0.007 RESID 68 (R): C 174.703 174.703 173.958 0.745 RESID 68 (R): CA 55.341 55.341 54.829 0.512 RESID 68 (R): CB 34.172 34.172 34.017 0.155 RESID 68 (R): H 9.383 9.383 8.785 0.598 RESID 69 (I): N 120.665 120.665 121.463 -0.798 RESID 69 (I): HA 4.463 4.463 4.856 -0.393 RESID 69 (I): C 175.801 175.801 175.333 0.468 RESID 69 (I): CA 60.220 60.220 58.585 1.635 RESID 69 (I): CB 38.005 38.005 39.092 -1.087 RESID 69 (I): H 8.580 8.580 8.457 0.123 N HA C CA CB H RESID 3 (T): -5.534 0.130 -0.780 -1.065 2.642 -0.374 RESID 4 (N): -1.832 -0.332 -0.313 -0.669 -0.591 0.393 RESID 5 (I): 3.067 -0.237 -0.934 0.248 -2.097 0.521 RESID 6 (V): -0.462 0.673 1.131 -0.277 0.526 -0.368 RESID 7 (G): 0.115 ----- 0.360 0.024 ----- 0.878 RESID 8 (K): 0.244 0.300 0.772 0.054 -0.260 -0.381 RESID 9 (V): -2.254 -0.243 -0.320 0.998 1.736 -0.049 RESID 10 (K): 4.639 0.121 -0.188 -0.187 1.240 0.725 RESID 11 (W): -3.065 -0.176 0.323 -0.368 0.494 -0.347 RESID 12 (Y): -0.852 -0.653 -1.204 1.231 -0.207 0.488 RESID 13 (N): 0.861 -0.208 0.158 -0.975 0.090 -0.948 RESID 14 (S): 0.813 0.062 0.205 -0.435 0.385 -0.021 RESID 15 (T): 0.341 0.058 0.583 0.878 -0.149 0.135 RESID 16 (K): 0.811 -0.244 0.522 0.961 -0.119 0.090 RESID 17 (N): -2.716 -0.139 -0.757 1.009 -0.292 0.605 RESID 18 (F): -3.428 -0.149 -2.838 0.175 -1.220 0.019 RESID 19 (G): -1.452 ----- -1.102 0.052 ----- 0.319 RESID 20 (F): -2.684 0.067 0.333 0.269 0.917 -0.377 RESID 21 (I): 3.933 -0.686 0.646 -0.464 -0.488 0.525 RESID 22 (E): 3.290 -0.140 1.604 0.078 -1.396 -0.030 RESID 23 (Q): 2.878 0.004 0.117 1.847 1.492 0.687 RESID 24 (D): 1.434 0.174 0.348 -0.615 0.937 -0.133 RESID 25 (N): -0.892 -0.047 0.845 0.166 0.188 0.174 RESID 26 (G): -0.186 ----- 1.005 0.734 ----- 0.055 RESID 27 (G): -1.772 ----- -0.582 0.400 ----- 0.112 RESID 28 (K): 0.533 -0.048 -0.012 0.421 0.532 0.060 RESID 29 (D): 0.075 0.319 1.118 -0.073 0.712 -0.176 RESID 30 (V): -2.791 -0.164 1.031 1.794 0.837 1.219 RESID 31 (F): 2.645 -0.252 -0.328 4.637 1.672 0.265 RESID 32 (V): 1.468 0.579 -3.300 -1.824 1.149 -0.517 RESID 33 (H): -0.924 -0.105 0.405 0.959 2.389 1.321 RESID 34 (K): -0.497 -0.078 -0.789 1.731 1.888 -0.504 RESID 35 (S): 0.343 0.087 1.742 0.981 -2.196 2.325 RESID 36 (A): 1.605 0.355 0.937 0.009 1.012 0.334 RESID 37 (V): 5.459 -0.345 0.270 0.929 0.106 -0.334 RESID 38 (D): -1.253 0.087 3.530 0.023 -0.527 0.817 RESID 39 (A): 1.685 0.151 0.535 0.670 -1.313 0.255 RESID 40 (A): 0.562 -0.005 -0.200 0.609 -0.558 -0.178 RESID 41 (G): -1.848 ----- -0.065 0.379 ----- -0.138 RESID 42 (L): -3.247 0.259 -1.026 -1.389 1.507 -0.267 RESID 43 (H): -7.166 0.237 -0.312 -1.579 -0.671 0.195 RESID 44 (S): -0.216 -0.364 -0.796 -1.073 -1.732 -0.107 RESID 45 (L): -6.719 -0.050 -0.876 -0.779 1.450 -1.826 RESID 46 (E): 1.563 -0.031 0.389 -0.445 0.112 0.121 RESID 47 (E): 0.473 -0.784 -0.086 1.969 -0.081 -0.008 RESID 48 (G): 2.447 ----- -0.369 0.391 ----- 0.529 RESID 49 (Q): -3.191 -0.157 0.688 1.641 1.361 0.141 RESID 50 (D): -0.692 0.411 0.647 -0.851 0.848 -0.145 RESID 51 (V): -4.528 0.350 -0.612 -0.827 0.603 -0.275 RESID 52 (I): -2.583 -0.083 -0.605 -0.020 1.466 -0.079 RESID 53 (F): -0.132 -0.494 -1.957 0.797 0.104 0.802 RESID 54 (D): -1.530 -0.457 -0.070 -1.512 -2.023 -0.239 RESID 55 (L): -0.495 0.146 1.728 0.998 -0.642 -0.234 RESID 56 (E): 2.913 0.021 0.125 -0.156 0.189 1.063 RESID 57 (E): -0.181 0.680 -0.294 -0.579 1.045 -0.106 RESID 58 (K): -3.077 0.121 -0.457 0.209 3.980 0.081 RESID 59 (Q): 2.293 -0.003 -0.144 -1.482 -0.006 0.940 RESID 60 (G): -1.199 ----- -0.537 0.731 ----- 0.388 RESID 61 (K): 0.148 -0.043 -0.822 0.269 0.764 -0.074 RESID 62 (A): 2.583 0.579 1.915 0.539 0.395 -0.116 RESID 63 (Y): -0.497 0.259 0.381 2.879 0.821 1.460 RESID 64 (A): -3.318 0.026 -0.075 0.514 1.023 -0.115 RESID 65 (V): -3.827 0.132 -0.154 0.012 0.654 0.216 RESID 66 (N): 1.091 -0.024 1.574 -0.386 -0.955 0.149 RESID 67 (L): -1.400 -0.618 0.438 1.401 0.449 0.258 RESID 68 (R): 0.481 -0.007 0.745 0.512 0.155 0.598 RESID 69 (I): -0.798 -0.393 0.468 1.635 -1.087 0.123 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 67 Average Difference: 0.425 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 61 Average Difference: 0.023 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 68 Average Difference: -0.069 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 68 Average Difference: -0.294 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 61 Average Difference: -0.321 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 67 Average Difference: -0.163 +/- 0.588 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.789 -0.102 RESID 2 (A): C 176.000 176.000 175.914 0.086 RESID 2 (A): CA 52.442 52.442 52.217 0.225 RESID 2 (A): CB 20.225 20.225 19.286 0.939 RESID 3 (T): N 110.168 110.168 114.405 -4.237 RESID 3 (T): HA 4.792 4.792 4.291 0.501 RESID 3 (T): C 173.794 173.794 173.936 -0.142 RESID 3 (T): CA 59.089 59.089 60.586 -1.497 RESID 3 (T): CB 72.498 72.498 71.528 0.970 RESID 3 (T): H 7.956 7.956 8.032 -0.076 RESID 4 (N): N 118.442 118.442 122.299 -3.857 RESID 4 (N): HA 3.871 3.871 4.211 -0.340 RESID 4 (N): C 173.681 173.681 173.818 -0.137 RESID 4 (N): CA 54.082 54.082 54.246 -0.164 RESID 4 (N): CB 36.408 36.408 37.667 -1.259 RESID 4 (N): H 9.386 9.386 9.059 0.327 RESID 5 (I): N 122.631 122.631 120.213 2.418 RESID 5 (I): HA 3.753 3.753 4.085 -0.332 RESID 5 (I): C 174.173 174.173 174.595 -0.422 RESID 5 (I): CA 60.495 60.495 59.925 0.570 RESID 5 (I): CB 37.366 37.366 40.027 -2.661 RESID 5 (I): H 9.014 9.014 8.493 0.521 RESID 6 (V): N 122.517 122.517 123.326 -0.809 RESID 6 (V): HA 4.754 4.754 4.207 0.547 RESID 6 (V): C 176.823 176.823 175.734 1.089 RESID 6 (V): CA 61.460 61.460 61.450 0.010 RESID 6 (V): CB 32.841 32.841 32.373 0.468 RESID 6 (V): H 7.855 7.855 8.293 -0.438 RESID 7 (G): N 113.132 113.132 112.679 0.453 RESID 7 (G): C 171.769 171.769 171.293 0.476 RESID 7 (G): CA 45.741 45.741 45.609 0.132 RESID 7 (G): H 9.056 9.056 8.315 0.741 RESID 8 (K): N 120.212 120.212 121.327 -1.115 RESID 8 (K): HA 5.471 5.471 5.188 0.283 RESID 8 (K): C 176.350 176.350 176.205 0.145 RESID 8 (K): CA 54.423 54.423 54.081 0.342 RESID 8 (K): CB 36.780 36.780 36.198 0.582 RESID 8 (K): H 8.562 8.562 8.926 -0.364 RESID 9 (V): N 124.855 124.855 127.589 -2.734 RESID 9 (V): HA 3.593 3.593 3.822 -0.229 RESID 9 (V): C 175.952 175.952 176.380 -0.428 RESID 9 (V): CA 64.862 64.862 63.971 0.891 RESID 9 (V): CB 31.936 31.936 30.103 1.833 RESID 9 (V): H 9.039 9.039 9.075 -0.036 RESID 10 (K): N 134.578 134.578 130.065 4.513 RESID 10 (K): HA 4.361 4.361 4.266 0.095 RESID 10 (K): C 175.933 175.933 176.154 -0.221 RESID 10 (K): CA 58.407 58.407 58.662 -0.255 RESID 10 (K): CB 35.024 35.024 33.812 1.212 RESID 10 (K): H 9.363 9.363 8.526 0.837 RESID 11 (W): N 111.228 111.228 114.798 -3.570 RESID 11 (W): HA 4.632 4.632 4.833 -0.201 RESID 11 (W): C 173.662 173.662 173.612 0.050 RESID 11 (W): CA 56.137 56.137 56.662 -0.525 RESID 11 (W): CB 31.191 31.191 30.734 0.457 RESID 11 (W): H 7.415 7.415 7.737 -0.322 RESID 12 (Y): N 120.416 120.416 121.466 -1.050 RESID 12 (Y): HA 4.304 4.304 4.704 -0.400 RESID 12 (Y): C 172.620 172.620 173.499 -0.879 RESID 12 (Y): CA 59.943 59.943 58.759 1.184 RESID 12 (Y): CB 41.465 41.465 41.601 -0.136 RESID 12 (Y): H 9.060 9.060 8.934 0.126 RESID 13 (N): N 126.878 126.878 125.820 1.058 RESID 13 (N): HA 4.904 4.904 5.028 -0.124 RESID 13 (N): C 174.589 174.589 174.902 -0.313 RESID 13 (N): CA 51.608 51.608 52.336 -0.728 RESID 13 (N): CB 40.613 40.613 39.806 0.807 RESID 13 (N): H 7.864 7.864 8.623 -0.759 RESID 14 (S): N 121.333 121.333 120.109 1.224 RESID 14 (S): HA 4.133 4.133 3.924 0.209 RESID 14 (S): C 175.517 175.517 175.479 0.038 RESID 14 (S): CA 61.034 61.034 61.522 -0.488 RESID 14 (S): CB 63.396 63.396 63.148 0.248 RESID 14 (S): H 9.006 9.006 8.700 0.306 RESID 15 (T): N 116.728 116.728 117.136 -0.408 RESID 15 (T): HA 4.212 4.212 4.113 0.099 RESID 15 (T): C 175.763 175.763 175.181 0.582 RESID 15 (T): CA 65.480 65.480 64.878 0.602 RESID 15 (T): CB 68.613 68.613 68.565 0.048 RESID 15 (T): H 8.154 8.154 8.104 0.050 RESID 16 (K): N 119.073 119.073 118.280 0.793 RESID 16 (K): HA 4.260 4.260 4.320 -0.060 RESID 16 (K): C 175.839 175.839 175.959 -0.120 RESID 16 (K): CA 56.733 56.733 55.954 0.779 RESID 16 (K): CB 33.427 33.427 32.765 0.662 RESID 16 (K): H 7.565 7.565 7.095 0.470 RESID 17 (N): N 110.790 110.790 113.580 -2.790 RESID 17 (N): HA 4.056 4.056 4.239 -0.183 RESID 17 (N): C 172.507 172.507 173.470 -0.963 RESID 17 (N): CA 54.765 54.765 54.159 0.606 RESID 17 (N): CB 36.993 36.993 37.360 -0.367 RESID 17 (N): H 7.891 7.891 7.585 0.306 RESID 18 (F): N 111.403 111.403 111.981 -0.578 RESID 18 (F): HA 5.122 5.122 5.824 -0.702 RESID 18 (F): C 172.109 172.109 173.914 -1.805 RESID 18 (F): CA 56.736 56.736 55.881 0.855 RESID 18 (F): CB 41.944 41.944 42.080 -0.135 RESID 18 (F): H 7.145 7.145 7.230 -0.085 RESID 19 (G): N 105.679 105.679 106.081 -0.402 RESID 19 (G): C 170.671 170.671 171.634 -0.963 RESID 19 (G): CA 45.354 45.354 45.365 -0.011 RESID 19 (G): H 8.344 8.344 8.597 -0.253 RESID 20 (F): N 114.385 114.385 117.445 -3.060 RESID 20 (F): HA 5.348 5.348 5.161 0.187 RESID 20 (F): C 174.684 174.684 174.244 0.440 RESID 20 (F): CA 56.692 56.692 56.973 -0.281 RESID 20 (F): CB 45.138 45.138 44.513 0.625 RESID 20 (F): H 7.938 7.938 8.237 -0.299 RESID 21 (I): N 122.983 122.983 118.768 4.215 RESID 21 (I): HA 4.234 4.234 4.928 -0.694 RESID 21 (I): C 174.362 174.362 173.624 0.738 RESID 21 (I): CA 59.963 59.963 60.642 -0.680 RESID 21 (I): CB 41.465 41.465 42.284 -0.819 RESID 21 (I): H 9.512 9.512 8.413 1.099 RESID 22 (E): N 126.299 126.299 122.804 3.495 RESID 22 (E): HA 4.866 4.866 5.006 -0.141 RESID 22 (E): C 176.463 176.463 174.772 1.691 RESID 22 (E): CA 54.637 54.637 54.718 -0.080 RESID 22 (E): CB 32.256 32.256 33.559 -1.303 RESID 22 (E): H 9.188 9.188 9.217 -0.029 RESID 23 (Q): N 125.044 125.044 122.941 2.103 RESID 23 (Q): HA 4.603 4.603 4.580 0.023 RESID 23 (Q): C 176.463 176.463 176.220 0.243 RESID 23 (Q): CA 57.010 57.010 55.274 1.736 RESID 23 (Q): CB 31.723 31.723 30.241 1.482 RESID 23 (Q): H 9.368 9.368 8.703 0.665 RESID 24 (D): N 123.911 123.911 124.094 -0.183 RESID 24 (D): HA 4.589 4.589 4.448 0.141 RESID 24 (D): C 177.069 177.069 176.836 0.233 RESID 24 (D): CA 55.920 55.920 56.350 -0.430 RESID 24 (D): CB 41.566 41.566 40.606 0.960 RESID 24 (D): H 8.812 8.812 9.016 -0.204 RESID 25 (N): N 114.649 114.649 115.505 -0.856 RESID 25 (N): HA 4.622 4.622 4.700 -0.078 RESID 25 (N): C 176.236 176.236 175.173 1.063 RESID 25 (N): CA 53.460 53.460 53.054 0.406 RESID 25 (N): CB 38.978 38.978 38.787 0.191 RESID 25 (N): H 8.387 8.387 8.220 0.167 RESID 26 (G): N 107.807 107.807 107.400 0.407 RESID 26 (G): C 175.119 175.119 174.042 1.077 RESID 26 (G): CA 45.718 45.718 44.845 0.873 RESID 26 (G): H 8.136 8.136 8.029 0.107 RESID 27 (G): N 106.991 106.991 108.507 -1.516 RESID 27 (G): C 173.340 173.340 174.102 -0.762 RESID 27 (G): CA 44.802 44.802 44.618 0.184 RESID 27 (G): H 8.028 8.028 7.868 0.160 RESID 28 (K): N 120.252 120.252 121.171 -0.919 RESID 28 (K): HA 4.283 4.283 4.351 -0.068 RESID 28 (K): C 176.160 176.160 176.265 -0.105 RESID 28 (K): CA 56.435 56.435 55.816 0.619 RESID 28 (K): CB 33.640 33.640 33.501 0.139 RESID 28 (K): H 8.279 8.279 8.372 -0.093 RESID 29 (D): N 121.058 121.058 121.445 -0.387 RESID 29 (D): HA 4.979 4.979 4.714 0.265 RESID 29 (D): C 176.463 176.463 175.375 1.088 RESID 29 (D): CA 55.066 55.066 55.210 -0.144 RESID 29 (D): CB 41.305 41.305 40.572 0.733 RESID 29 (D): H 8.398 8.398 8.562 -0.164 RESID 30 (V): N 121.758 121.758 124.784 -3.026 RESID 30 (V): HA 4.283 4.283 4.629 -0.346 RESID 30 (V): C 174.703 174.703 173.627 1.076 RESID 30 (V): CA 61.504 61.504 60.068 1.436 RESID 30 (V): CB 34.811 34.811 33.932 0.879 RESID 30 (V): H 9.188 9.188 8.056 1.132 RESID 31 (F): N 129.568 129.568 127.061 2.507 RESID 31 (F): HA 4.131 4.131 4.180 -0.049 RESID 31 (F): C 173.226 173.226 173.099 0.127 RESID 31 (F): CA 58.774 58.774 54.475 4.299 RESID 31 (F): CB 40.773 40.773 39.325 1.448 RESID 31 (F): H 8.631 8.631 8.165 0.466 RESID 32 (V): N 123.423 123.423 121.392 2.031 RESID 32 (V): HA 4.720 4.720 4.194 0.526 RESID 32 (V): C 171.277 171.277 174.181 -2.904 RESID 32 (V): CA 58.953 58.953 60.255 -1.302 RESID 32 (V): CB 34.704 34.704 34.259 0.445 RESID 32 (V): H 7.923 7.923 8.303 -0.380 RESID 33 (H): N 127.520 127.520 128.287 -0.767 RESID 33 (H): HA 4.878 4.878 5.387 -0.509 RESID 33 (H): C 176.047 176.047 175.821 0.226 RESID 33 (H): CA 56.412 56.412 54.560 1.851 RESID 33 (H): CB 34.811 34.811 33.014 1.798 RESID 33 (H): H 9.433 9.433 8.405 1.028 RESID 34 (K): N 126.435 126.435 126.514 -0.079 RESID 34 (K): HA 3.971 3.971 3.957 0.014 RESID 34 (K): C 176.899 176.899 177.879 -0.980 RESID 34 (K): CA 59.599 59.599 59.179 0.419 RESID 34 (K): CB 34.119 34.119 32.315 1.804 RESID 34 (K): H 7.636 7.636 8.247 -0.611 RESID 35 (S): N 115.715 115.715 115.170 0.545 RESID 35 (S): HA 4.296 4.296 4.189 0.107 RESID 35 (S): C 177.883 177.883 176.488 1.395 RESID 35 (S): CA 61.904 61.904 61.373 0.531 RESID 35 (S): CB 60.694 60.694 63.070 -2.376 RESID 35 (S): H 9.826 9.826 7.586 2.240 RESID 36 (A): N 125.372 125.372 123.860 1.512 RESID 36 (A): HA 4.474 4.474 4.140 0.334 RESID 36 (A): C 180.060 180.060 179.156 0.904 RESID 36 (A): CA 54.875 54.875 54.579 0.296 RESID 36 (A): CB 19.480 19.480 18.406 1.074 RESID 36 (A): H 7.894 7.894 8.149 -0.255 RESID 37 (V): N 123.658 123.658 119.419 4.239 RESID 37 (V): HA 3.231 3.231 3.535 -0.304 RESID 37 (V): C 177.788 177.788 177.874 -0.086 RESID 37 (V): CA 67.299 67.299 66.766 0.533 RESID 37 (V): CB 31.723 31.723 31.678 0.045 RESID 37 (V): H 7.375 7.375 7.421 -0.046 RESID 38 (D): N 119.153 119.153 120.195 -1.042 RESID 38 (D): HA 4.455 4.455 4.311 0.144 RESID 38 (D): C 181.139 181.139 177.655 3.484 RESID 38 (D): CA 57.034 57.034 56.982 0.052 RESID 38 (D): CB 40.347 40.347 40.842 -0.495 RESID 38 (D): H 9.013 9.013 8.618 0.395 RESID 39 (A): N 122.566 122.566 120.655 1.911 RESID 39 (A): HA 4.209 4.209 4.145 0.064 RESID 39 (A): C 178.545 178.545 177.902 0.643 RESID 39 (A): CA 54.958 54.958 53.804 1.154 RESID 39 (A): CB 17.990 17.990 19.151 -1.161 RESID 39 (A): H 7.950 7.950 7.739 0.211 RESID 40 (A): N 118.104 118.104 117.008 1.096 RESID 40 (A): HA 4.531 4.531 4.528 0.003 RESID 40 (A): C 177.523 177.523 177.535 -0.012 RESID 40 (A): CA 52.177 52.177 51.411 0.766 RESID 40 (A): CB 19.853 19.853 20.183 -0.330 RESID 40 (A): H 7.261 7.261 7.379 -0.118 RESID 41 (G): N 107.328 107.328 108.941 -1.613 RESID 41 (G): C 174.362 174.362 174.718 -0.356 RESID 41 (G): CA 45.743 45.743 45.732 0.011 RESID 41 (G): H 8.067 8.067 7.906 0.161 RESID 42 (L): N 118.370 118.370 120.941 -2.571 RESID 42 (L): HA 4.498 4.498 4.223 0.275 RESID 42 (L): C 176.766 176.766 177.619 -0.853 RESID 42 (L): CA 53.440 53.440 54.996 -1.556 RESID 42 (L): CB 43.807 43.807 42.398 1.409 RESID 42 (L): H 7.326 7.326 7.671 -0.345 RESID 43 (H): N 117.293 117.293 124.154 -6.861 RESID 43 (H): HA 4.556 4.556 4.400 0.156 RESID 43 (H): C 174.457 174.457 175.063 -0.606 RESID 43 (H): CA 57.054 57.054 58.315 -1.261 RESID 43 (H): CB 29.860 29.860 30.478 -0.618 RESID 43 (H): H 8.920 8.920 8.739 0.181 RESID 44 (S): N 110.393 110.393 112.480 -2.087 RESID 44 (S): HA 4.063 4.063 4.549 -0.486 RESID 44 (S): C 171.920 171.920 172.766 -0.846 RESID 44 (S): CA 57.034 57.034 58.035 -1.001 RESID 44 (S): CB 63.981 63.981 65.853 -1.872 RESID 44 (S): H 7.644 7.644 7.976 -0.332 RESID 45 (L): N 117.296 117.296 123.703 -6.407 RESID 45 (L): HA 4.593 4.593 4.589 0.004 RESID 45 (L): C 174.760 174.760 175.019 -0.259 RESID 45 (L): CA 53.546 53.546 53.991 -0.445 RESID 45 (L): CB 45.191 45.191 43.945 1.246 RESID 45 (L): H 6.549 6.549 8.238 -1.689 RESID 46 (E): N 119.812 119.812 118.466 1.346 RESID 46 (E): HA 4.588 4.588 4.650 -0.062 RESID 46 (E): C 175.422 175.422 175.012 0.410 RESID 46 (E): CA 54.359 54.359 54.689 -0.330 RESID 46 (E): CB 32.256 32.256 32.308 -0.052 RESID 46 (E): H 8.389 8.389 8.262 0.127 RESID 47 (E): N 121.908 121.908 121.632 0.276 RESID 47 (E): HA 3.566 3.566 4.406 -0.840 RESID 47 (E): C 177.391 177.391 177.477 -0.086 RESID 47 (E): CA 58.594 58.594 56.623 1.971 RESID 47 (E): CB 29.594 29.594 29.622 -0.028 RESID 47 (E): H 8.737 8.737 8.696 0.041 RESID 48 (G): N 113.495 113.495 111.403 2.092 RESID 48 (G): C 173.946 173.946 174.274 -0.328 RESID 48 (G): CA 45.449 45.449 45.026 0.423 RESID 48 (G): H 9.059 9.059 8.499 0.560 RESID 49 (Q): N 119.986 119.986 122.811 -2.825 RESID 49 (Q): HA 4.213 4.213 4.392 -0.179 RESID 49 (Q): C 175.744 175.744 174.830 0.914 RESID 49 (Q): CA 56.993 56.993 55.481 1.512 RESID 49 (Q): CB 30.552 30.552 29.290 1.262 RESID 49 (Q): H 7.770 7.770 7.680 0.090 RESID 50 (D): N 125.478 125.478 124.953 0.525 RESID 50 (D): HA 5.243 5.243 5.103 0.140 RESID 50 (D): C 175.914 175.914 175.131 0.783 RESID 50 (D): CA 55.322 55.322 54.851 0.471 RESID 50 (D): CB 42.636 42.636 42.808 -0.172 RESID 50 (D): H 8.608 8.608 8.744 -0.136 RESID 51 (V): N 117.833 117.833 122.356 -4.523 RESID 51 (V): HA 5.161 5.161 5.029 0.132 RESID 51 (V): C 172.980 172.980 173.395 -0.415 RESID 51 (V): CA 59.344 59.344 59.548 -0.204 RESID 51 (V): CB 36.833 36.833 36.457 0.376 RESID 51 (V): H 8.793 8.793 9.176 -0.383 RESID 52 (I): N 123.702 123.702 124.904 -1.202 RESID 52 (I): HA 5.256 5.256 5.419 -0.163 RESID 52 (I): C 174.741 174.741 175.315 -0.574 RESID 52 (I): CA 59.642 59.642 59.526 0.116 RESID 52 (I): CB 40.775 40.775 39.700 1.075 RESID 52 (I): H 8.990 8.990 8.867 0.123 RESID 53 (F): N 122.138 122.138 122.246 -0.108 RESID 53 (F): HA 5.226 5.226 5.802 -0.576 RESID 53 (F): C 171.371 171.371 173.402 -2.031 RESID 53 (F): CA 55.794 55.794 54.940 0.854 RESID 53 (F): CB 41.678 41.678 41.639 0.039 RESID 53 (F): H 9.115 9.115 8.413 0.702 RESID 54 (D): N 117.945 117.945 118.380 -0.435 RESID 54 (D): HA 5.175 5.175 5.363 -0.188 RESID 54 (D): C 174.476 174.476 174.001 0.475 RESID 54 (D): CA 52.157 52.157 53.816 -1.659 RESID 54 (D): CB 42.689 42.689 45.292 -2.603 RESID 54 (D): H 8.955 8.955 9.146 -0.191 RESID 55 (L): N 122.822 122.822 122.426 0.396 RESID 55 (L): HA 5.269 5.269 4.953 0.316 RESID 55 (L): C 176.160 176.160 174.675 1.485 RESID 55 (L): CA 54.513 54.513 53.746 0.767 RESID 55 (L): CB 46.096 46.096 45.705 0.392 RESID 55 (L): H 8.539 8.539 8.072 0.467 RESID 56 (E): N 127.126 127.126 123.518 3.608 RESID 56 (E): HA 4.681 4.681 4.695 -0.014 RESID 56 (E): C 174.286 174.286 174.701 -0.415 RESID 56 (E): CA 55.110 55.110 54.627 0.483 RESID 56 (E): CB 33.533 33.533 32.983 0.550 RESID 56 (E): H 9.114 9.114 8.154 0.960 RESID 57 (E): N 123.991 123.991 123.749 0.242 RESID 57 (E): HA 5.305 5.305 4.655 0.650 RESID 57 (E): C 176.141 176.141 176.448 -0.307 RESID 57 (E): CA 55.322 55.322 55.790 -0.468 RESID 57 (E): CB 32.149 32.149 30.530 1.619 RESID 57 (E): H 8.602 8.602 8.714 -0.112 RESID 58 (K): N 123.941 123.941 129.774 -5.833 RESID 58 (K): HA 4.641 4.641 4.474 0.167 RESID 58 (K): C 176.028 176.028 176.369 -0.341 RESID 58 (K): CA 56.049 56.049 55.606 0.443 RESID 58 (K): CB 35.449 35.449 31.235 4.214 RESID 58 (K): H 8.885 8.885 8.710 0.175 RESID 59 (Q): N 123.860 123.860 123.205 0.655 RESID 59 (Q): HA 3.972 3.972 3.980 -0.008 RESID 59 (Q): C 175.933 175.933 175.322 0.611 RESID 59 (Q): CA 56.819 56.819 58.409 -1.590 RESID 59 (Q): CB 27.145 27.145 27.718 -0.573 RESID 59 (Q): H 9.521 9.521 8.585 0.936 RESID 60 (G): N 104.690 104.690 105.374 -0.684 RESID 60 (G): C 173.794 173.794 173.498 0.296 RESID 60 (G): CA 45.741 45.741 45.071 0.670 RESID 60 (G): H 8.774 8.774 8.193 0.581 RESID 61 (K): N 121.572 121.572 122.535 -0.963 RESID 61 (K): HA 4.656 4.656 4.583 0.073 RESID 61 (K): C 173.964 173.964 174.484 -0.520 RESID 61 (K): CA 55.087 55.087 54.664 0.423 RESID 61 (K): CB 35.130 35.130 34.563 0.567 RESID 61 (K): H 7.879 7.879 8.145 -0.266 RESID 62 (A): N 125.544 125.544 123.895 1.649 RESID 62 (A): HA 5.180 5.180 4.812 0.368 RESID 62 (A): C 176.652 176.652 175.323 1.329 RESID 62 (A): CA 51.236 51.236 50.577 0.659 RESID 62 (A): CB 21.184 21.184 21.387 -0.203 RESID 62 (A): H 8.371 8.371 8.567 -0.196 RESID 63 (Y): N 121.046 121.046 121.206 -0.160 RESID 63 (Y): HA 5.372 5.372 4.905 0.467 RESID 63 (Y): C 173.851 173.851 173.127 0.724 RESID 63 (Y): CA 56.689 56.689 54.383 2.306 RESID 63 (Y): CB 41.198 41.198 40.041 1.157 RESID 63 (Y): H 9.100 9.100 7.702 1.398 RESID 64 (A): N 122.631 122.631 125.390 -2.759 RESID 64 (A): HA 5.055 5.055 4.987 0.068 RESID 64 (A): C 176.255 176.255 176.286 -0.031 RESID 64 (A): CA 51.087 51.087 50.792 0.295 RESID 64 (A): CB 20.438 20.438 19.255 1.183 RESID 64 (A): H 8.530 8.530 8.523 0.007 RESID 65 (V): N 114.139 114.139 118.176 -4.037 RESID 65 (V): HA 4.736 4.736 4.485 0.251 RESID 65 (V): C 174.892 174.892 174.833 0.059 RESID 65 (V): CA 59.063 59.063 58.769 0.294 RESID 65 (V): CB 36.195 36.195 35.995 0.200 RESID 65 (V): H 9.166 9.166 8.773 0.393 RESID 66 (N): N 118.454 118.454 119.378 -0.924 RESID 66 (N): HA 4.348 4.348 4.376 -0.028 RESID 66 (N): C 175.214 175.214 174.029 1.185 RESID 66 (N): CA 53.183 53.183 54.102 -0.919 RESID 66 (N): CB 36.621 36.621 37.315 -0.694 RESID 66 (N): H 8.869 8.869 8.922 -0.053 RESID 67 (L): N 118.296 118.296 119.809 -1.513 RESID 67 (L): HA 4.503 4.503 4.825 -0.322 RESID 67 (L): C 177.561 177.561 176.950 0.611 RESID 67 (L): CA 56.134 56.134 55.280 0.854 RESID 67 (L): CB 43.221 43.221 42.285 0.936 RESID 67 (L): H 8.499 8.499 7.363 1.136 RESID 68 (R): N 123.530 123.530 122.082 1.448 RESID 68 (R): HA 4.575 4.575 4.641 -0.066 RESID 68 (R): C 174.703 174.703 175.087 -0.384 RESID 68 (R): CA 55.341 55.341 53.808 1.533 RESID 68 (R): CB 34.172 34.172 32.868 1.304 RESID 68 (R): H 9.383 9.383 8.932 0.451 RESID 69 (I): N 120.665 120.665 120.778 -0.113 RESID 69 (I): HA 4.463 4.463 4.372 0.091 RESID 69 (I): C 175.801 175.801 176.190 -0.389 RESID 69 (I): CA 60.220 60.220 58.850 1.370 RESID 69 (I): CB 38.005 38.005 37.574 0.431 RESID 69 (I): H 8.580 8.580 8.502 0.078 N HA C CA CB H RESID 3 (T): -4.237 0.501 -0.142 -1.497 0.970 -0.076 RESID 4 (N): -3.857 -0.340 -0.137 -0.164 -1.259 0.327 RESID 5 (I): 2.418 -0.332 -0.422 0.570 -2.661 0.521 RESID 6 (V): -0.809 0.547 1.089 0.010 0.468 -0.438 RESID 7 (G): 0.453 ----- 0.476 0.132 ----- 0.741 RESID 8 (K): -1.115 0.283 0.145 0.342 0.582 -0.364 RESID 9 (V): -2.734 -0.229 -0.428 0.891 1.833 -0.036 RESID 10 (K): 4.513 0.095 -0.221 -0.255 1.212 0.837 RESID 11 (W): -3.570 -0.201 0.050 -0.525 0.457 -0.322 RESID 12 (Y): -1.050 -0.400 -0.879 1.184 -0.136 0.126 RESID 13 (N): 1.058 -0.124 -0.313 -0.728 0.807 -0.759 RESID 14 (S): 1.224 0.209 0.038 -0.488 0.248 0.306 RESID 15 (T): -0.408 0.099 0.582 0.602 0.048 0.050 RESID 16 (K): 0.793 -0.060 -0.120 0.779 0.662 0.470 RESID 17 (N): -2.790 -0.183 -0.963 0.606 -0.367 0.306 RESID 18 (F): -0.578 -0.702 -1.805 0.855 -0.135 -0.085 RESID 19 (G): -0.402 ----- -0.963 -0.011 ----- -0.253 RESID 20 (F): -3.060 0.187 0.440 -0.281 0.625 -0.299 RESID 21 (I): 4.215 -0.694 0.738 -0.680 -0.819 1.099 RESID 22 (E): 3.495 -0.141 1.691 -0.080 -1.303 -0.029 RESID 23 (Q): 2.103 0.023 0.243 1.736 1.482 0.665 RESID 24 (D): -0.183 0.141 0.233 -0.430 0.960 -0.204 RESID 25 (N): -0.856 -0.078 1.063 0.406 0.191 0.167 RESID 26 (G): 0.407 ----- 1.077 0.873 ----- 0.107 RESID 27 (G): -1.516 ----- -0.762 0.184 ----- 0.160 RESID 28 (K): -0.919 -0.068 -0.105 0.619 0.139 -0.093 RESID 29 (D): -0.387 0.265 1.088 -0.144 0.733 -0.164 RESID 30 (V): -3.026 -0.346 1.076 1.436 0.879 1.132 RESID 31 (F): 2.507 -0.049 0.127 4.299 1.448 0.466 RESID 32 (V): 2.031 0.526 -2.904 -1.302 0.445 -0.380 RESID 33 (H): -0.767 -0.509 0.226 1.851 1.798 1.028 RESID 34 (K): -0.079 0.014 -0.980 0.419 1.804 -0.611 RESID 35 (S): 0.545 0.107 1.395 0.531 -2.376 2.240 RESID 36 (A): 1.512 0.334 0.904 0.296 1.074 -0.255 RESID 37 (V): 4.239 -0.304 -0.086 0.533 0.045 -0.046 RESID 38 (D): -1.042 0.144 3.484 0.052 -0.495 0.395 RESID 39 (A): 1.911 0.064 0.643 1.154 -1.161 0.211 RESID 40 (A): 1.096 0.003 -0.012 0.766 -0.330 -0.118 RESID 41 (G): -1.613 ----- -0.356 0.011 ----- 0.161 RESID 42 (L): -2.571 0.275 -0.853 -1.556 1.409 -0.345 RESID 43 (H): -6.861 0.156 -0.606 -1.261 -0.618 0.181 RESID 44 (S): -2.087 -0.486 -0.846 -1.001 -1.872 -0.332 RESID 45 (L): -6.407 0.004 -0.259 -0.445 1.246 -1.689 RESID 46 (E): 1.346 -0.062 0.410 -0.330 -0.052 0.127 RESID 47 (E): 0.276 -0.840 -0.086 1.971 -0.028 0.041 RESID 48 (G): 2.092 ----- -0.328 0.423 ----- 0.560 RESID 49 (Q): -2.825 -0.179 0.914 1.512 1.262 0.090 RESID 50 (D): 0.525 0.140 0.783 0.471 -0.172 -0.136 RESID 51 (V): -4.523 0.132 -0.415 -0.204 0.376 -0.383 RESID 52 (I): -1.202 -0.163 -0.574 0.116 1.075 0.123 RESID 53 (F): -0.108 -0.576 -2.031 0.854 0.039 0.702 RESID 54 (D): -0.435 -0.188 0.475 -1.659 -2.603 -0.191 RESID 55 (L): 0.396 0.316 1.485 0.767 0.392 0.467 RESID 56 (E): 3.608 -0.014 -0.415 0.483 0.550 0.960 RESID 57 (E): 0.242 0.650 -0.307 -0.468 1.619 -0.112 RESID 58 (K): -5.833 0.167 -0.341 0.443 4.214 0.175 RESID 59 (Q): 0.655 -0.008 0.611 -1.590 -0.573 0.936 RESID 60 (G): -0.684 ----- 0.296 0.670 ----- 0.581 RESID 61 (K): -0.963 0.073 -0.520 0.423 0.567 -0.266 RESID 62 (A): 1.649 0.368 1.329 0.659 -0.203 -0.196 RESID 63 (Y): -0.160 0.467 0.724 2.306 1.157 1.398 RESID 64 (A): -2.759 0.068 -0.031 0.295 1.183 0.007 RESID 65 (V): -4.037 0.251 0.059 0.294 0.200 0.393 RESID 66 (N): -0.924 -0.028 1.185 -0.919 -0.694 -0.053 RESID 67 (L): -1.513 -0.322 0.611 0.854 0.936 1.136 RESID 68 (R): 1.448 -0.066 -0.384 1.533 1.304 0.451 RESID 69 (I): -0.113 0.091 -0.389 1.370 0.431 0.078 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 67 Average Difference: 0.481 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 61 Average Difference: 0.018 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 68 Average Difference: -0.085 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 68 Average Difference: -0.306 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 61 Average Difference: -0.327 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 67 Average Difference: -0.174 +/- 0.573 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.822 -0.135 RESID 2 (A): C 176.000 176.000 175.456 0.544 RESID 2 (A): CA 52.442 52.442 52.150 0.292 RESID 2 (A): CB 20.225 20.225 20.615 -0.390 RESID 3 (T): N 110.168 110.168 114.846 -4.678 RESID 3 (T): HA 4.792 4.792 4.948 -0.156 RESID 3 (T): C 173.794 173.794 174.727 -0.933 RESID 3 (T): CA 59.089 59.089 59.936 -0.847 RESID 3 (T): CB 72.498 72.498 70.708 1.790 RESID 3 (T): H 7.956 7.956 8.246 -0.290 RESID 4 (N): N 118.442 118.442 119.216 -0.774 RESID 4 (N): HA 3.871 3.871 4.194 -0.323 RESID 4 (N): C 173.681 173.681 174.139 -0.458 RESID 4 (N): CA 54.082 54.082 54.608 -0.526 RESID 4 (N): CB 36.408 36.408 37.165 -0.757 RESID 4 (N): H 9.386 9.386 9.208 0.178 RESID 5 (I): N 122.631 122.631 119.337 3.294 RESID 5 (I): HA 3.753 3.753 4.070 -0.317 RESID 5 (I): C 174.173 174.173 174.692 -0.519 RESID 5 (I): CA 60.495 60.495 59.878 0.617 RESID 5 (I): CB 37.366 37.366 40.098 -2.732 RESID 5 (I): H 9.014 9.014 8.485 0.529 RESID 6 (V): N 122.517 122.517 124.130 -1.613 RESID 6 (V): HA 4.754 4.754 4.377 0.377 RESID 6 (V): C 176.823 176.823 175.328 1.495 RESID 6 (V): CA 61.460 61.460 60.740 0.720 RESID 6 (V): CB 32.841 32.841 32.696 0.145 RESID 6 (V): H 7.855 7.855 8.258 -0.403 RESID 7 (G): N 113.132 113.132 112.822 0.310 RESID 7 (G): C 171.769 171.769 171.475 0.294 RESID 7 (G): CA 45.741 45.741 45.510 0.231 RESID 7 (G): H 9.056 9.056 8.400 0.656 RESID 8 (K): N 120.212 120.212 121.110 -0.898 RESID 8 (K): HA 5.471 5.471 5.226 0.245 RESID 8 (K): C 176.350 176.350 176.423 -0.073 RESID 8 (K): CA 54.423 54.423 54.130 0.293 RESID 8 (K): CB 36.780 36.780 35.957 0.823 RESID 8 (K): H 8.562 8.562 8.882 -0.320 RESID 9 (V): N 124.855 124.855 127.123 -2.268 RESID 9 (V): HA 3.593 3.593 3.816 -0.223 RESID 9 (V): C 175.952 175.952 176.393 -0.441 RESID 9 (V): CA 64.862 64.862 64.028 0.834 RESID 9 (V): CB 31.936 31.936 30.181 1.755 RESID 9 (V): H 9.039 9.039 9.081 -0.042 RESID 10 (K): N 134.578 134.578 130.005 4.573 RESID 10 (K): HA 4.361 4.361 4.256 0.105 RESID 10 (K): C 175.933 175.933 176.104 -0.171 RESID 10 (K): CA 58.407 58.407 58.554 -0.147 RESID 10 (K): CB 35.024 35.024 33.805 1.219 RESID 10 (K): H 9.363 9.363 8.556 0.807 RESID 11 (W): N 111.228 111.228 115.105 -3.877 RESID 11 (W): HA 4.632 4.632 4.794 -0.162 RESID 11 (W): C 173.662 173.662 173.267 0.395 RESID 11 (W): CA 56.137 56.137 56.356 -0.219 RESID 11 (W): CB 31.191 31.191 30.393 0.798 RESID 11 (W): H 7.415 7.415 7.656 -0.241 RESID 12 (Y): N 120.416 120.416 122.581 -2.165 RESID 12 (Y): HA 4.304 4.304 4.832 -0.528 RESID 12 (Y): C 172.620 172.620 173.956 -1.336 RESID 12 (Y): CA 59.943 59.943 58.004 1.939 RESID 12 (Y): CB 41.465 41.465 41.326 0.139 RESID 12 (Y): H 9.060 9.060 8.881 0.179 RESID 13 (N): N 126.878 126.878 125.881 0.997 RESID 13 (N): HA 4.904 4.904 4.895 0.009 RESID 13 (N): C 174.589 174.589 174.774 -0.185 RESID 13 (N): CA 51.608 51.608 52.608 -1.000 RESID 13 (N): CB 40.613 40.613 38.791 1.822 RESID 13 (N): H 7.864 7.864 8.976 -1.112 RESID 14 (S): N 121.333 121.333 122.133 -0.800 RESID 14 (S): HA 4.133 4.133 4.335 -0.202 RESID 14 (S): C 175.517 175.517 175.341 0.176 RESID 14 (S): CA 61.034 61.034 60.643 0.391 RESID 14 (S): CB 63.396 63.396 63.514 -0.118 RESID 14 (S): H 9.006 9.006 8.877 0.129 RESID 15 (T): N 116.728 116.728 117.693 -0.965 RESID 15 (T): HA 4.212 4.212 4.236 -0.024 RESID 15 (T): C 175.763 175.763 175.586 0.177 RESID 15 (T): CA 65.480 65.480 65.068 0.412 RESID 15 (T): CB 68.613 68.613 69.233 -0.620 RESID 15 (T): H 8.154 8.154 8.105 0.049 RESID 16 (K): N 119.073 119.073 118.770 0.303 RESID 16 (K): HA 4.260 4.260 4.481 -0.221 RESID 16 (K): C 175.839 175.839 176.144 -0.305 RESID 16 (K): CA 56.733 56.733 56.246 0.487 RESID 16 (K): CB 33.427 33.427 33.643 -0.216 RESID 16 (K): H 7.565 7.565 8.169 -0.604 RESID 17 (N): N 110.790 110.790 113.854 -3.064 RESID 17 (N): HA 4.056 4.056 4.143 -0.087 RESID 17 (N): C 172.507 172.507 173.643 -1.136 RESID 17 (N): CA 54.765 54.765 54.004 0.761 RESID 17 (N): CB 36.993 36.993 37.257 -0.264 RESID 17 (N): H 7.891 7.891 8.066 -0.175 RESID 18 (F): N 111.403 111.403 115.702 -4.299 RESID 18 (F): HA 5.122 5.122 5.797 -0.675 RESID 18 (F): C 172.109 172.109 175.143 -3.034 RESID 18 (F): CA 56.736 56.736 56.568 0.168 RESID 18 (F): CB 41.944 41.944 43.501 -1.557 RESID 18 (F): H 7.145 7.145 7.264 -0.119 RESID 19 (G): N 105.679 105.679 106.816 -1.137 RESID 19 (G): C 170.671 170.671 171.743 -1.072 RESID 19 (G): CA 45.354 45.354 45.218 0.136 RESID 19 (G): H 8.344 8.344 8.233 0.111 RESID 20 (F): N 114.385 114.385 117.077 -2.692 RESID 20 (F): HA 5.348 5.348 5.324 0.024 RESID 20 (F): C 174.684 174.684 174.199 0.485 RESID 20 (F): CA 56.692 56.692 56.774 -0.082 RESID 20 (F): CB 45.138 45.138 44.506 0.632 RESID 20 (F): H 7.938 7.938 8.196 -0.258 RESID 21 (I): N 122.983 122.983 118.907 4.076 RESID 21 (I): HA 4.234 4.234 4.943 -0.709 RESID 21 (I): C 174.362 174.362 173.763 0.599 RESID 21 (I): CA 59.963 59.963 60.684 -0.721 RESID 21 (I): CB 41.465 41.465 41.827 -0.361 RESID 21 (I): H 9.512 9.512 8.441 1.071 RESID 22 (E): N 126.299 126.299 123.421 2.878 RESID 22 (E): HA 4.866 4.866 4.920 -0.054 RESID 22 (E): C 176.463 176.463 174.779 1.684 RESID 22 (E): CA 54.637 54.637 54.716 -0.079 RESID 22 (E): CB 32.256 32.256 33.693 -1.437 RESID 22 (E): H 9.188 9.188 9.146 0.042 RESID 23 (Q): N 125.044 125.044 122.199 2.845 RESID 23 (Q): HA 4.603 4.603 4.633 -0.030 RESID 23 (Q): C 176.463 176.463 176.024 0.439 RESID 23 (Q): CA 57.010 57.010 54.816 2.194 RESID 23 (Q): CB 31.723 31.723 30.713 1.010 RESID 23 (Q): H 9.368 9.368 8.741 0.627 RESID 24 (D): N 123.911 123.911 123.725 0.186 RESID 24 (D): HA 4.589 4.589 4.412 0.177 RESID 24 (D): C 177.069 177.069 176.821 0.248 RESID 24 (D): CA 55.920 55.920 56.476 -0.556 RESID 24 (D): CB 41.566 41.566 40.313 1.252 RESID 24 (D): H 8.812 8.812 8.980 -0.168 RESID 25 (N): N 114.649 114.649 115.950 -1.301 RESID 25 (N): HA 4.622 4.622 4.663 -0.041 RESID 25 (N): C 176.236 176.236 175.121 1.115 RESID 25 (N): CA 53.460 53.460 53.058 0.402 RESID 25 (N): CB 38.978 38.978 38.890 0.088 RESID 25 (N): H 8.387 8.387 8.166 0.221 RESID 26 (G): N 107.807 107.807 107.154 0.653 RESID 26 (G): C 175.119 175.119 174.432 0.687 RESID 26 (G): CA 45.718 45.718 44.814 0.904 RESID 26 (G): H 8.136 8.136 8.004 0.132 RESID 27 (G): N 106.991 106.991 108.374 -1.383 RESID 27 (G): C 173.340 173.340 174.163 -0.823 RESID 27 (G): CA 44.802 44.802 44.677 0.125 RESID 27 (G): H 8.028 8.028 8.139 -0.111 RESID 28 (K): N 120.252 120.252 119.960 0.292 RESID 28 (K): HA 4.283 4.283 4.297 -0.014 RESID 28 (K): C 176.160 176.160 176.025 0.135 RESID 28 (K): CA 56.435 56.435 55.998 0.437 RESID 28 (K): CB 33.640 33.640 33.370 0.270 RESID 28 (K): H 8.279 8.279 8.114 0.165 RESID 29 (D): N 121.058 121.058 120.711 0.347 RESID 29 (D): HA 4.979 4.979 4.757 0.222 RESID 29 (D): C 176.463 176.463 175.237 1.226 RESID 29 (D): CA 55.066 55.066 54.684 0.382 RESID 29 (D): CB 41.305 41.305 40.810 0.495 RESID 29 (D): H 8.398 8.398 8.543 -0.145 RESID 30 (V): N 121.758 121.758 124.891 -3.133 RESID 30 (V): HA 4.283 4.283 4.651 -0.368 RESID 30 (V): C 174.703 174.703 173.767 0.936 RESID 30 (V): CA 61.504 61.504 60.252 1.252 RESID 30 (V): CB 34.811 34.811 33.973 0.838 RESID 30 (V): H 9.188 9.188 8.072 1.116 RESID 31 (F): N 129.568 129.568 127.057 2.511 RESID 31 (F): HA 4.131 4.131 4.577 -0.446 RESID 31 (F): C 173.226 173.226 173.429 -0.203 RESID 31 (F): CA 58.774 58.774 54.529 4.245 RESID 31 (F): CB 40.773 40.773 39.347 1.426 RESID 31 (F): H 8.631 8.631 8.563 0.068 RESID 32 (V): N 123.423 123.423 120.452 2.971 RESID 32 (V): HA 4.720 4.720 4.253 0.467 RESID 32 (V): C 171.277 171.277 174.088 -2.811 RESID 32 (V): CA 58.953 58.953 59.972 -1.019 RESID 32 (V): CB 34.704 34.704 35.274 -0.570 RESID 32 (V): H 7.923 7.923 8.311 -0.388 RESID 33 (H): N 127.520 127.520 126.331 1.189 RESID 33 (H): HA 4.878 4.878 5.518 -0.640 RESID 33 (H): C 176.047 176.047 175.703 0.344 RESID 33 (H): CA 56.412 56.412 53.995 2.417 RESID 33 (H): CB 34.811 34.811 33.392 1.419 RESID 33 (H): H 9.433 9.433 8.452 0.981 RESID 34 (K): N 126.435 126.435 124.261 2.174 RESID 34 (K): HA 3.971 3.971 3.858 0.113 RESID 34 (K): C 176.899 176.899 177.533 -0.634 RESID 34 (K): CA 59.599 59.599 58.954 0.645 RESID 34 (K): CB 34.119 34.119 32.208 1.911 RESID 34 (K): H 7.636 7.636 7.394 0.242 RESID 35 (S): N 115.715 115.715 114.898 0.817 RESID 35 (S): HA 4.296 4.296 4.134 0.162 RESID 35 (S): C 177.883 177.883 176.181 1.702 RESID 35 (S): CA 61.904 61.904 60.854 1.050 RESID 35 (S): CB 60.694 60.694 62.677 -1.983 RESID 35 (S): H 9.826 9.826 7.509 2.317 RESID 36 (A): N 125.372 125.372 123.106 2.266 RESID 36 (A): HA 4.474 4.474 4.117 0.357 RESID 36 (A): C 180.060 180.060 179.320 0.740 RESID 36 (A): CA 54.875 54.875 54.537 0.338 RESID 36 (A): CB 19.480 19.480 18.451 1.029 RESID 36 (A): H 7.894 7.894 7.726 0.168 RESID 37 (V): N 123.658 123.658 119.665 3.993 RESID 37 (V): HA 3.231 3.231 3.504 -0.273 RESID 37 (V): C 177.788 177.788 177.425 0.363 RESID 37 (V): CA 67.299 67.299 67.059 0.240 RESID 37 (V): CB 31.723 31.723 31.724 -0.001 RESID 37 (V): H 7.375 7.375 7.359 0.016 RESID 38 (D): N 119.153 119.153 119.702 -0.549 RESID 38 (D): HA 4.455 4.455 4.254 0.201 RESID 38 (D): C 181.139 181.139 177.803 3.336 RESID 38 (D): CA 57.034 57.034 57.081 -0.047 RESID 38 (D): CB 40.347 40.347 40.786 -0.439 RESID 38 (D): H 9.013 9.013 8.536 0.477 RESID 39 (A): N 122.566 122.566 120.432 2.134 RESID 39 (A): HA 4.209 4.209 4.043 0.166 RESID 39 (A): C 178.545 178.545 177.848 0.697 RESID 39 (A): CA 54.958 54.958 54.062 0.896 RESID 39 (A): CB 17.990 17.990 19.271 -1.281 RESID 39 (A): H 7.950 7.950 7.619 0.331 RESID 40 (A): N 118.104 118.104 117.507 0.597 RESID 40 (A): HA 4.531 4.531 4.530 0.001 RESID 40 (A): C 177.523 177.523 177.623 -0.100 RESID 40 (A): CA 52.177 52.177 51.457 0.720 RESID 40 (A): CB 19.853 19.853 20.278 -0.425 RESID 40 (A): H 7.261 7.261 7.362 -0.101 RESID 41 (G): N 107.328 107.328 109.050 -1.722 RESID 41 (G): C 174.362 174.362 174.668 -0.306 RESID 41 (G): CA 45.743 45.743 45.668 0.075 RESID 41 (G): H 8.067 8.067 8.235 -0.168 RESID 42 (L): N 118.370 118.370 121.004 -2.634 RESID 42 (L): HA 4.498 4.498 4.244 0.254 RESID 42 (L): C 176.766 176.766 177.619 -0.853 RESID 42 (L): CA 53.440 53.440 55.009 -1.569 RESID 42 (L): CB 43.807 43.807 42.376 1.431 RESID 42 (L): H 7.326 7.326 7.563 -0.237 RESID 43 (H): N 117.293 117.293 123.601 -6.308 RESID 43 (H): HA 4.556 4.556 4.402 0.154 RESID 43 (H): C 174.457 174.457 174.870 -0.413 RESID 43 (H): CA 57.054 57.054 58.301 -1.247 RESID 43 (H): CB 29.860 29.860 30.682 -0.822 RESID 43 (H): H 8.920 8.920 8.705 0.215 RESID 44 (S): N 110.393 110.393 112.102 -1.709 RESID 44 (S): HA 4.063 4.063 4.451 -0.388 RESID 44 (S): C 171.920 171.920 172.851 -0.931 RESID 44 (S): CA 57.034 57.034 57.848 -0.814 RESID 44 (S): CB 63.981 63.981 65.553 -1.572 RESID 44 (S): H 7.644 7.644 7.891 -0.247 RESID 45 (L): N 117.296 117.296 123.267 -5.971 RESID 45 (L): HA 4.593 4.593 4.637 -0.044 RESID 45 (L): C 174.760 174.760 174.617 0.143 RESID 45 (L): CA 53.546 53.546 54.567 -1.021 RESID 45 (L): CB 45.191 45.191 44.498 0.693 RESID 45 (L): H 6.549 6.549 8.434 -1.885 RESID 46 (E): N 119.812 119.812 118.730 1.082 RESID 46 (E): HA 4.588 4.588 4.676 -0.088 RESID 46 (E): C 175.422 175.422 175.326 0.096 RESID 46 (E): CA 54.359 54.359 54.675 -0.316 RESID 46 (E): CB 32.256 32.256 31.687 0.569 RESID 46 (E): H 8.389 8.389 8.211 0.178 RESID 47 (E): N 121.908 121.908 120.832 1.076 RESID 47 (E): HA 3.566 3.566 4.302 -0.736 RESID 47 (E): C 177.391 177.391 177.334 0.057 RESID 47 (E): CA 58.594 58.594 56.826 1.768 RESID 47 (E): CB 29.594 29.594 29.753 -0.159 RESID 47 (E): H 8.737 8.737 8.587 0.150 RESID 48 (G): N 113.495 113.495 110.112 3.383 RESID 48 (G): C 173.946 173.946 174.323 -0.377 RESID 48 (G): CA 45.449 45.449 45.039 0.410 RESID 48 (G): H 9.059 9.059 8.426 0.633 RESID 49 (Q): N 119.986 119.986 122.976 -2.990 RESID 49 (Q): HA 4.213 4.213 4.315 -0.102 RESID 49 (Q): C 175.744 175.744 175.173 0.571 RESID 49 (Q): CA 56.993 56.993 56.014 0.979 RESID 49 (Q): CB 30.552 30.552 29.098 1.454 RESID 49 (Q): H 7.770 7.770 7.691 0.079 RESID 50 (D): N 125.478 125.478 125.485 -0.007 RESID 50 (D): HA 5.243 5.243 4.935 0.308 RESID 50 (D): C 175.914 175.914 175.177 0.737 RESID 50 (D): CA 55.322 55.322 55.231 0.091 RESID 50 (D): CB 42.636 42.636 42.435 0.201 RESID 50 (D): H 8.608 8.608 8.733 -0.125 RESID 51 (V): N 117.833 117.833 123.015 -5.182 RESID 51 (V): HA 5.161 5.161 4.853 0.308 RESID 51 (V): C 172.980 172.980 173.427 -0.447 RESID 51 (V): CA 59.344 59.344 59.733 -0.389 RESID 51 (V): CB 36.833 36.833 36.400 0.433 RESID 51 (V): H 8.793 8.793 9.227 -0.434 RESID 52 (I): N 123.702 123.702 126.139 -2.437 RESID 52 (I): HA 5.256 5.256 5.352 -0.096 RESID 52 (I): C 174.741 174.741 175.224 -0.483 RESID 52 (I): CA 59.642 59.642 59.593 0.049 RESID 52 (I): CB 40.775 40.775 39.440 1.335 RESID 52 (I): H 8.990 8.990 9.159 -0.169 RESID 53 (F): N 122.138 122.138 122.322 -0.184 RESID 53 (F): HA 5.226 5.226 5.791 -0.565 RESID 53 (F): C 171.371 171.371 173.311 -1.940 RESID 53 (F): CA 55.794 55.794 55.023 0.771 RESID 53 (F): CB 41.678 41.678 41.615 0.063 RESID 53 (F): H 9.115 9.115 8.074 1.041 RESID 54 (D): N 117.945 117.945 117.945 0.000 RESID 54 (D): HA 5.175 5.175 5.134 0.041 RESID 54 (D): C 174.476 174.476 174.213 0.263 RESID 54 (D): CA 52.157 52.157 53.713 -1.556 RESID 54 (D): CB 42.689 42.689 45.785 -3.096 RESID 54 (D): H 8.955 8.955 9.137 -0.182 RESID 55 (L): N 122.822 122.822 122.651 0.171 RESID 55 (L): HA 5.269 5.269 4.839 0.430 RESID 55 (L): C 176.160 176.160 174.384 1.776 RESID 55 (L): CA 54.513 54.513 53.702 0.811 RESID 55 (L): CB 46.096 46.096 45.751 0.345 RESID 55 (L): H 8.539 8.539 9.031 -0.492 RESID 56 (E): N 127.126 127.126 125.848 1.278 RESID 56 (E): HA 4.681 4.681 4.694 -0.013 RESID 56 (E): C 174.286 174.286 174.957 -0.671 RESID 56 (E): CA 55.110 55.110 54.628 0.482 RESID 56 (E): CB 33.533 33.533 33.034 0.499 RESID 56 (E): H 9.114 9.114 8.255 0.859 RESID 57 (E): N 123.991 123.991 122.571 1.420 RESID 57 (E): HA 5.305 5.305 4.546 0.759 RESID 57 (E): C 176.141 176.141 176.713 -0.572 RESID 57 (E): CA 55.322 55.322 56.332 -1.010 RESID 57 (E): CB 32.149 32.149 30.551 1.598 RESID 57 (E): H 8.602 8.602 8.649 -0.047 RESID 58 (K): N 123.941 123.941 124.652 -0.711 RESID 58 (K): HA 4.641 4.641 4.473 0.168 RESID 58 (K): C 176.028 176.028 176.737 -0.709 RESID 58 (K): CA 56.049 56.049 57.578 -1.529 RESID 58 (K): CB 35.449 35.449 34.192 1.257 RESID 58 (K): H 8.885 8.885 9.075 -0.190 RESID 59 (Q): N 123.860 123.860 117.585 6.275 RESID 59 (Q): HA 3.972 3.972 4.394 -0.422 RESID 59 (Q): C 175.933 175.933 175.980 -0.047 RESID 59 (Q): CA 56.819 56.819 56.523 0.297 RESID 59 (Q): CB 27.145 27.145 28.691 -1.546 RESID 59 (Q): H 9.521 9.521 7.968 1.553 RESID 60 (G): N 104.690 104.690 112.112 -7.422 RESID 60 (G): C 173.794 173.794 174.220 -0.426 RESID 60 (G): CA 45.741 45.741 45.513 0.229 RESID 60 (G): H 8.774 8.774 8.793 -0.019 RESID 61 (K): N 121.572 121.572 122.247 -0.675 RESID 61 (K): HA 4.656 4.656 4.716 -0.060 RESID 61 (K): C 173.964 173.964 175.209 -1.245 RESID 61 (K): CA 55.087 55.087 55.510 -0.423 RESID 61 (K): CB 35.130 35.130 33.435 1.695 RESID 61 (K): H 7.879 7.879 7.433 0.446 RESID 62 (A): N 125.544 125.544 125.450 0.094 RESID 62 (A): HA 5.180 5.180 4.838 0.342 RESID 62 (A): C 176.652 176.652 175.113 1.539 RESID 62 (A): CA 51.236 51.236 50.797 0.439 RESID 62 (A): CB 21.184 21.184 21.586 -0.402 RESID 62 (A): H 8.371 8.371 8.670 -0.299 RESID 63 (Y): N 121.046 121.046 121.340 -0.294 RESID 63 (Y): HA 5.372 5.372 5.037 0.335 RESID 63 (Y): C 173.851 173.851 173.392 0.459 RESID 63 (Y): CA 56.689 56.689 53.712 2.977 RESID 63 (Y): CB 41.198 41.198 40.049 1.149 RESID 63 (Y): H 9.100 9.100 7.670 1.430 RESID 64 (A): N 122.631 122.631 125.924 -3.293 RESID 64 (A): HA 5.055 5.055 4.690 0.365 RESID 64 (A): C 176.255 176.255 176.366 -0.111 RESID 64 (A): CA 51.087 51.087 51.527 -0.440 RESID 64 (A): CB 20.438 20.438 18.751 1.687 RESID 64 (A): H 8.530 8.530 8.429 0.101 RESID 65 (V): N 114.139 114.139 119.130 -4.991 RESID 65 (V): HA 4.736 4.736 4.498 0.238 RESID 65 (V): C 174.892 174.892 174.972 -0.080 RESID 65 (V): CA 59.063 59.063 58.714 0.349 RESID 65 (V): CB 36.195 36.195 35.831 0.364 RESID 65 (V): H 9.166 9.166 8.740 0.426 RESID 66 (N): N 118.454 118.454 119.119 -0.665 RESID 66 (N): HA 4.348 4.348 4.366 -0.018 RESID 66 (N): C 175.214 175.214 174.295 0.919 RESID 66 (N): CA 53.183 53.183 53.936 -0.753 RESID 66 (N): CB 36.621 36.621 37.359 -0.738 RESID 66 (N): H 8.869 8.869 8.889 -0.020 RESID 67 (L): N 118.296 118.296 120.024 -1.728 RESID 67 (L): HA 4.503 4.503 4.612 -0.109 RESID 67 (L): C 177.561 177.561 177.194 0.367 RESID 67 (L): CA 56.134 56.134 55.426 0.708 RESID 67 (L): CB 43.221 43.221 42.059 1.162 RESID 67 (L): H 8.499 8.499 7.380 1.119 RESID 68 (R): N 123.530 123.530 123.581 -0.051 RESID 68 (R): HA 4.575 4.575 4.743 -0.168 RESID 68 (R): C 174.703 174.703 174.461 0.242 RESID 68 (R): CA 55.341 55.341 54.173 1.168 RESID 68 (R): CB 34.172 34.172 34.080 0.092 RESID 68 (R): H 9.383 9.383 8.999 0.384 RESID 69 (I): N 120.665 120.665 119.847 0.818 RESID 69 (I): HA 4.463 4.463 4.311 0.152 RESID 69 (I): C 175.801 175.801 176.129 -0.328 RESID 69 (I): CA 60.220 60.220 59.390 0.830 RESID 69 (I): CB 38.005 38.005 38.297 -0.292 RESID 69 (I): H 8.580 8.580 8.459 0.121 N HA C CA CB H RESID 3 (T): -4.678 -0.156 -0.933 -0.847 1.790 -0.290 RESID 4 (N): -0.774 -0.323 -0.458 -0.526 -0.757 0.178 RESID 5 (I): 3.294 -0.317 -0.519 0.617 -2.732 0.529 RESID 6 (V): -1.613 0.377 1.495 0.720 0.145 -0.403 RESID 7 (G): 0.310 ----- 0.294 0.231 ----- 0.656 RESID 8 (K): -0.898 0.245 -0.073 0.293 0.823 -0.320 RESID 9 (V): -2.268 -0.223 -0.441 0.834 1.755 -0.042 RESID 10 (K): 4.573 0.105 -0.171 -0.147 1.219 0.807 RESID 11 (W): -3.877 -0.162 0.395 -0.219 0.798 -0.241 RESID 12 (Y): -2.165 -0.528 -1.336 1.939 0.139 0.179 RESID 13 (N): 0.997 0.009 -0.185 -1.000 1.822 -1.112 RESID 14 (S): -0.800 -0.202 0.176 0.391 -0.118 0.129 RESID 15 (T): -0.965 -0.024 0.177 0.412 -0.620 0.049 RESID 16 (K): 0.303 -0.221 -0.305 0.487 -0.216 -0.604 RESID 17 (N): -3.064 -0.087 -1.136 0.761 -0.264 -0.175 RESID 18 (F): -4.299 -0.675 -3.034 0.168 -1.557 -0.119 RESID 19 (G): -1.137 ----- -1.072 0.136 ----- 0.111 RESID 20 (F): -2.692 0.024 0.485 -0.082 0.632 -0.258 RESID 21 (I): 4.076 -0.709 0.599 -0.721 -0.361 1.071 RESID 22 (E): 2.878 -0.054 1.684 -0.079 -1.437 0.042 RESID 23 (Q): 2.845 -0.030 0.439 2.194 1.010 0.627 RESID 24 (D): 0.186 0.177 0.248 -0.556 1.252 -0.168 RESID 25 (N): -1.301 -0.041 1.115 0.402 0.088 0.221 RESID 26 (G): 0.653 ----- 0.687 0.904 ----- 0.132 RESID 27 (G): -1.383 ----- -0.823 0.125 ----- -0.111 RESID 28 (K): 0.292 -0.014 0.135 0.437 0.270 0.165 RESID 29 (D): 0.347 0.222 1.226 0.382 0.495 -0.145 RESID 30 (V): -3.133 -0.368 0.936 1.252 0.838 1.116 RESID 31 (F): 2.511 -0.446 -0.203 4.245 1.426 0.068 RESID 32 (V): 2.971 0.467 -2.811 -1.019 -0.570 -0.388 RESID 33 (H): 1.189 -0.640 0.344 2.417 1.419 0.981 RESID 34 (K): 2.174 0.113 -0.634 0.645 1.911 0.242 RESID 35 (S): 0.817 0.162 1.702 1.050 -1.983 2.317 RESID 36 (A): 2.266 0.357 0.740 0.338 1.029 0.168 RESID 37 (V): 3.993 -0.273 0.363 0.240 -0.001 0.016 RESID 38 (D): -0.549 0.201 3.336 -0.047 -0.439 0.477 RESID 39 (A): 2.134 0.166 0.697 0.896 -1.281 0.331 RESID 40 (A): 0.597 0.001 -0.100 0.720 -0.425 -0.101 RESID 41 (G): -1.722 ----- -0.306 0.075 ----- -0.168 RESID 42 (L): -2.634 0.254 -0.853 -1.569 1.431 -0.237 RESID 43 (H): -6.308 0.154 -0.413 -1.247 -0.822 0.215 RESID 44 (S): -1.709 -0.388 -0.931 -0.814 -1.572 -0.247 RESID 45 (L): -5.971 -0.044 0.143 -1.021 0.693 -1.885 RESID 46 (E): 1.082 -0.088 0.096 -0.316 0.569 0.178 RESID 47 (E): 1.076 -0.736 0.057 1.768 -0.159 0.150 RESID 48 (G): 3.383 ----- -0.377 0.410 ----- 0.633 RESID 49 (Q): -2.990 -0.102 0.571 0.979 1.454 0.079 RESID 50 (D): -0.007 0.308 0.737 0.091 0.201 -0.125 RESID 51 (V): -5.182 0.308 -0.447 -0.389 0.433 -0.434 RESID 52 (I): -2.437 -0.096 -0.483 0.049 1.335 -0.169 RESID 53 (F): -0.184 -0.565 -1.940 0.771 0.063 1.041 RESID 54 (D): 0.000 0.041 0.263 -1.556 -3.096 -0.182 RESID 55 (L): 0.171 0.430 1.776 0.811 0.345 -0.492 RESID 56 (E): 1.278 -0.013 -0.671 0.482 0.499 0.859 RESID 57 (E): 1.420 0.759 -0.572 -1.010 1.598 -0.047 RESID 58 (K): -0.711 0.168 -0.709 -1.529 1.257 -0.190 RESID 59 (Q): 6.275 -0.422 -0.047 0.297 -1.546 1.553 RESID 60 (G): -7.422 ----- -0.426 0.229 ----- -0.019 RESID 61 (K): -0.675 -0.060 -1.245 -0.423 1.695 0.446 RESID 62 (A): 0.094 0.342 1.539 0.439 -0.402 -0.299 RESID 63 (Y): -0.294 0.335 0.459 2.977 1.149 1.430 RESID 64 (A): -3.293 0.365 -0.111 -0.440 1.687 0.101 RESID 65 (V): -4.991 0.238 -0.080 0.349 0.364 0.426 RESID 66 (N): -0.665 -0.018 0.919 -0.753 -0.738 -0.020 RESID 67 (L): -1.728 -0.109 0.367 0.708 1.162 1.119 RESID 68 (R): -0.051 -0.168 0.242 1.168 0.092 0.384 RESID 69 (I): 0.818 0.152 -0.328 0.830 -0.292 0.121 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 67 Average Difference: 0.441 +/- 2.716 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 61 Average Difference: 0.032 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 68 Average Difference: -0.012 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 68 Average Difference: -0.289 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 61 Average Difference: -0.215 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 67 Average Difference: -0.154 +/- 0.613 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.840 -0.153 RESID 2 (A): C 176.000 176.000 175.447 0.553 RESID 2 (A): CA 52.442 52.442 52.552 -0.110 RESID 2 (A): CB 20.225 20.225 20.263 -0.038 RESID 3 (T): N 110.168 110.168 114.720 -4.552 RESID 3 (T): HA 4.792 4.792 4.758 0.034 RESID 3 (T): C 173.794 173.794 174.677 -0.883 RESID 3 (T): CA 59.089 59.089 59.721 -0.632 RESID 3 (T): CB 72.498 72.498 70.631 1.867 RESID 3 (T): H 7.956 7.956 8.025 -0.069 RESID 4 (N): N 118.442 118.442 121.740 -3.298 RESID 4 (N): HA 3.871 3.871 4.183 -0.312 RESID 4 (N): C 173.681 173.681 174.140 -0.459 RESID 4 (N): CA 54.082 54.082 54.192 -0.110 RESID 4 (N): CB 36.408 36.408 37.830 -1.422 RESID 4 (N): H 9.386 9.386 9.184 0.202 RESID 5 (I): N 122.631 122.631 120.116 2.515 RESID 5 (I): HA 3.753 3.753 4.075 -0.322 RESID 5 (I): C 174.173 174.173 174.771 -0.598 RESID 5 (I): CA 60.495 60.495 60.119 0.376 RESID 5 (I): CB 37.366 37.366 39.914 -2.548 RESID 5 (I): H 9.014 9.014 8.453 0.561 RESID 6 (V): N 122.517 122.517 124.373 -1.856 RESID 6 (V): HA 4.754 4.754 4.190 0.564 RESID 6 (V): C 176.823 176.823 174.847 1.976 RESID 6 (V): CA 61.460 61.460 61.386 0.074 RESID 6 (V): CB 32.841 32.841 33.239 -0.398 RESID 6 (V): H 7.855 7.855 8.158 -0.303 RESID 7 (G): N 113.132 113.132 114.377 -1.245 RESID 7 (G): C 171.769 171.769 171.481 0.288 RESID 7 (G): CA 45.741 45.741 45.247 0.494 RESID 7 (G): H 9.056 9.056 8.549 0.507 RESID 8 (K): N 120.212 120.212 120.472 -0.260 RESID 8 (K): HA 5.471 5.471 5.246 0.225 RESID 8 (K): C 176.350 176.350 175.615 0.735 RESID 8 (K): CA 54.423 54.423 54.287 0.136 RESID 8 (K): CB 36.780 36.780 36.889 -0.109 RESID 8 (K): H 8.562 8.562 9.073 -0.511 RESID 9 (V): N 124.855 124.855 127.916 -3.061 RESID 9 (V): HA 3.593 3.593 3.906 -0.313 RESID 9 (V): C 175.952 175.952 176.480 -0.528 RESID 9 (V): CA 64.862 64.862 63.579 1.283 RESID 9 (V): CB 31.936 31.936 30.184 1.752 RESID 9 (V): H 9.039 9.039 9.106 -0.067 RESID 10 (K): N 134.578 134.578 129.943 4.635 RESID 10 (K): HA 4.361 4.361 4.291 0.070 RESID 10 (K): C 175.933 175.933 176.424 -0.491 RESID 10 (K): CA 58.407 58.407 59.374 -0.967 RESID 10 (K): CB 35.024 35.024 33.369 1.655 RESID 10 (K): H 9.363 9.363 8.722 0.641 RESID 11 (W): N 111.228 111.228 115.497 -4.269 RESID 11 (W): HA 4.632 4.632 4.888 -0.256 RESID 11 (W): C 173.662 173.662 173.756 -0.094 RESID 11 (W): CA 56.137 56.137 56.596 -0.459 RESID 11 (W): CB 31.191 31.191 31.192 -0.001 RESID 11 (W): H 7.415 7.415 7.721 -0.306 RESID 12 (Y): N 120.416 120.416 121.968 -1.552 RESID 12 (Y): HA 4.304 4.304 4.764 -0.460 RESID 12 (Y): C 172.620 172.620 173.654 -1.034 RESID 12 (Y): CA 59.943 59.943 58.483 1.460 RESID 12 (Y): CB 41.465 41.465 40.403 1.062 RESID 12 (Y): H 9.060 9.060 8.919 0.141 RESID 13 (N): N 126.878 126.878 126.514 0.364 RESID 13 (N): HA 4.904 4.904 4.929 -0.025 RESID 13 (N): C 174.589 174.589 175.366 -0.777 RESID 13 (N): CA 51.608 51.608 52.894 -1.286 RESID 13 (N): CB 40.613 40.613 39.695 0.918 RESID 13 (N): H 7.864 7.864 8.827 -0.963 RESID 14 (S): N 121.333 121.333 121.773 -0.440 RESID 14 (S): HA 4.133 4.133 4.153 -0.020 RESID 14 (S): C 175.517 175.517 175.574 -0.057 RESID 14 (S): CA 61.034 61.034 60.487 0.547 RESID 14 (S): CB 63.396 63.396 62.990 0.406 RESID 14 (S): H 9.006 9.006 8.682 0.324 RESID 15 (T): N 116.728 116.728 116.290 0.438 RESID 15 (T): HA 4.212 4.212 4.260 -0.048 RESID 15 (T): C 175.763 175.763 175.549 0.214 RESID 15 (T): CA 65.480 65.480 64.874 0.606 RESID 15 (T): CB 68.613 68.613 69.150 -0.537 RESID 15 (T): H 8.154 8.154 7.581 0.573 RESID 16 (K): N 119.073 119.073 118.994 0.079 RESID 16 (K): HA 4.260 4.260 4.536 -0.276 RESID 16 (K): C 175.839 175.839 176.696 -0.857 RESID 16 (K): CA 56.733 56.733 55.680 1.053 RESID 16 (K): CB 33.427 33.427 33.411 0.016 RESID 16 (K): H 7.565 7.565 8.244 -0.679 RESID 17 (N): N 110.790 110.790 114.442 -3.652 RESID 17 (N): HA 4.056 4.056 3.986 0.070 RESID 17 (N): C 172.507 172.507 172.896 -0.389 RESID 17 (N): CA 54.765 54.765 54.073 0.692 RESID 17 (N): CB 36.993 36.993 37.373 -0.380 RESID 17 (N): H 7.891 7.891 8.247 -0.356 RESID 18 (F): N 111.403 111.403 114.314 -2.911 RESID 18 (F): HA 5.122 5.122 5.188 -0.066 RESID 18 (F): C 172.109 172.109 174.732 -2.623 RESID 18 (F): CA 56.736 56.736 56.759 -0.023 RESID 18 (F): CB 41.944 41.944 43.440 -1.496 RESID 18 (F): H 7.145 7.145 7.127 0.018 RESID 19 (G): N 105.679 105.679 107.156 -1.477 RESID 19 (G): C 170.671 170.671 171.650 -0.979 RESID 19 (G): CA 45.354 45.354 45.020 0.334 RESID 19 (G): H 8.344 8.344 7.999 0.345 RESID 20 (F): N 114.385 114.385 117.265 -2.880 RESID 20 (F): HA 5.348 5.348 5.118 0.230 RESID 20 (F): C 174.684 174.684 174.028 0.656 RESID 20 (F): CA 56.692 56.692 56.964 -0.272 RESID 20 (F): CB 45.138 45.138 44.376 0.763 RESID 20 (F): H 7.938 7.938 7.949 -0.011 RESID 21 (I): N 122.983 122.983 120.048 2.935 RESID 21 (I): HA 4.234 4.234 4.971 -0.737 RESID 21 (I): C 174.362 174.362 173.836 0.526 RESID 21 (I): CA 59.963 59.963 60.324 -0.361 RESID 21 (I): CB 41.465 41.465 41.689 -0.224 RESID 21 (I): H 9.512 9.512 9.236 0.276 RESID 22 (E): N 126.299 126.299 123.648 2.651 RESID 22 (E): HA 4.866 4.866 5.194 -0.328 RESID 22 (E): C 176.463 176.463 175.493 0.970 RESID 22 (E): CA 54.637 54.637 54.213 0.424 RESID 22 (E): CB 32.256 32.256 34.038 -1.782 RESID 22 (E): H 9.188 9.188 9.004 0.184 RESID 23 (Q): N 125.044 125.044 121.803 3.241 RESID 23 (Q): HA 4.603 4.603 4.533 0.070 RESID 23 (Q): C 176.463 176.463 176.538 -0.075 RESID 23 (Q): CA 57.010 57.010 55.268 1.742 RESID 23 (Q): CB 31.723 31.723 29.339 2.384 RESID 23 (Q): H 9.368 9.368 8.850 0.518 RESID 24 (D): N 123.911 123.911 123.989 -0.078 RESID 24 (D): HA 4.589 4.589 4.293 0.296 RESID 24 (D): C 177.069 177.069 176.781 0.288 RESID 24 (D): CA 55.920 55.920 56.922 -1.002 RESID 24 (D): CB 41.566 41.566 40.920 0.646 RESID 24 (D): H 8.812 8.812 8.957 -0.145 RESID 25 (N): N 114.649 114.649 115.840 -1.191 RESID 25 (N): HA 4.622 4.622 4.617 0.005 RESID 25 (N): C 176.236 176.236 175.511 0.725 RESID 25 (N): CA 53.460 53.460 53.099 0.361 RESID 25 (N): CB 38.978 38.978 38.566 0.412 RESID 25 (N): H 8.387 8.387 8.192 0.195 RESID 26 (G): N 107.807 107.807 106.380 1.427 RESID 26 (G): C 175.119 175.119 174.420 0.699 RESID 26 (G): CA 45.718 45.718 44.996 0.722 RESID 26 (G): H 8.136 8.136 8.244 -0.108 RESID 27 (G): N 106.991 106.991 109.392 -2.401 RESID 27 (G): C 173.340 173.340 174.234 -0.894 RESID 27 (G): CA 44.802 44.802 45.386 -0.584 RESID 27 (G): H 8.028 8.028 7.917 0.111 RESID 28 (K): N 120.252 120.252 121.520 -1.268 RESID 28 (K): HA 4.283 4.283 4.618 -0.335 RESID 28 (K): C 176.160 176.160 174.619 1.541 RESID 28 (K): CA 56.435 56.435 55.455 0.980 RESID 28 (K): CB 33.640 33.640 35.731 -2.091 RESID 28 (K): H 8.279 8.279 8.671 -0.392 RESID 29 (D): N 121.058 121.058 123.087 -2.029 RESID 29 (D): HA 4.979 4.979 4.910 0.069 RESID 29 (D): C 176.463 176.463 175.463 1.000 RESID 29 (D): CA 55.066 55.066 54.488 0.578 RESID 29 (D): CB 41.305 41.305 41.111 0.194 RESID 29 (D): H 8.398 8.398 8.550 -0.152 RESID 30 (V): N 121.758 121.758 124.599 -2.841 RESID 30 (V): HA 4.283 4.283 4.550 -0.267 RESID 30 (V): C 174.703 174.703 173.653 1.050 RESID 30 (V): CA 61.504 61.504 59.754 1.750 RESID 30 (V): CB 34.811 34.811 34.468 0.343 RESID 30 (V): H 9.188 9.188 8.322 0.866 RESID 31 (F): N 129.568 129.568 126.692 2.876 RESID 31 (F): HA 4.131 4.131 4.378 -0.247 RESID 31 (F): C 173.226 173.226 173.497 -0.271 RESID 31 (F): CA 58.774 58.774 54.858 3.916 RESID 31 (F): CB 40.773 40.773 39.168 1.605 RESID 31 (F): H 8.631 8.631 7.880 0.751 RESID 32 (V): N 123.423 123.423 121.575 1.848 RESID 32 (V): HA 4.720 4.720 4.228 0.492 RESID 32 (V): C 171.277 171.277 174.414 -3.137 RESID 32 (V): CA 58.953 58.953 60.566 -1.613 RESID 32 (V): CB 34.704 34.704 33.982 0.722 RESID 32 (V): H 7.923 7.923 8.239 -0.316 RESID 33 (H): N 127.520 127.520 127.836 -0.316 RESID 33 (H): HA 4.878 4.878 5.013 -0.135 RESID 33 (H): C 176.047 176.047 175.731 0.316 RESID 33 (H): CA 56.412 56.412 54.845 1.567 RESID 33 (H): CB 34.811 34.811 33.096 1.714 RESID 33 (H): H 9.433 9.433 8.008 1.425 RESID 34 (K): N 126.435 126.435 126.714 -0.279 RESID 34 (K): HA 3.971 3.971 3.913 0.058 RESID 34 (K): C 176.899 176.899 177.490 -0.591 RESID 34 (K): CA 59.599 59.599 58.696 0.903 RESID 34 (K): CB 34.119 34.119 32.096 2.023 RESID 34 (K): H 7.636 7.636 8.200 -0.564 RESID 35 (S): N 115.715 115.715 115.227 0.488 RESID 35 (S): HA 4.296 4.296 4.162 0.134 RESID 35 (S): C 177.883 177.883 176.153 1.730 RESID 35 (S): CA 61.904 61.904 60.673 1.231 RESID 35 (S): CB 60.694 60.694 62.694 -2.001 RESID 35 (S): H 9.826 9.826 7.554 2.272 RESID 36 (A): N 125.372 125.372 123.041 2.331 RESID 36 (A): HA 4.474 4.474 4.130 0.344 RESID 36 (A): C 180.060 180.060 179.717 0.343 RESID 36 (A): CA 54.875 54.875 54.874 0.001 RESID 36 (A): CB 19.480 19.480 18.185 1.295 RESID 36 (A): H 7.894 7.894 7.919 -0.025 RESID 37 (V): N 123.658 123.658 119.351 4.307 RESID 37 (V): HA 3.231 3.231 3.590 -0.359 RESID 37 (V): C 177.788 177.788 177.498 0.290 RESID 37 (V): CA 67.299 67.299 66.594 0.705 RESID 37 (V): CB 31.723 31.723 31.735 -0.012 RESID 37 (V): H 7.375 7.375 7.336 0.039 RESID 38 (D): N 119.153 119.153 120.375 -1.222 RESID 38 (D): HA 4.455 4.455 4.365 0.090 RESID 38 (D): C 181.139 181.139 177.502 3.637 RESID 38 (D): CA 57.034 57.034 56.979 0.055 RESID 38 (D): CB 40.347 40.347 40.842 -0.495 RESID 38 (D): H 9.013 9.013 8.191 0.822 RESID 39 (A): N 122.566 122.566 119.936 2.630 RESID 39 (A): HA 4.209 4.209 4.109 0.100 RESID 39 (A): C 178.545 178.545 177.494 1.051 RESID 39 (A): CA 54.958 54.958 53.850 1.108 RESID 39 (A): CB 17.990 17.990 19.356 -1.366 RESID 39 (A): H 7.950 7.950 7.803 0.147 RESID 40 (A): N 118.104 118.104 119.612 -1.508 RESID 40 (A): HA 4.531 4.531 4.369 0.162 RESID 40 (A): C 177.523 177.523 177.871 -0.348 RESID 40 (A): CA 52.177 52.177 51.943 0.234 RESID 40 (A): CB 19.853 19.853 20.727 -0.874 RESID 40 (A): H 7.261 7.261 7.217 0.044 RESID 41 (G): N 107.328 107.328 108.956 -1.628 RESID 41 (G): C 174.362 174.362 173.616 0.746 RESID 41 (G): CA 45.743 45.743 45.199 0.544 RESID 41 (G): H 8.067 8.067 8.414 -0.347 RESID 42 (L): N 118.370 118.370 121.729 -3.359 RESID 42 (L): HA 4.498 4.498 4.495 0.003 RESID 42 (L): C 176.766 176.766 177.420 -0.654 RESID 42 (L): CA 53.440 53.440 54.200 -0.760 RESID 42 (L): CB 43.807 43.807 42.769 1.038 RESID 42 (L): H 7.326 7.326 7.543 -0.217 RESID 43 (H): N 117.293 117.293 123.298 -6.005 RESID 43 (H): HA 4.556 4.556 4.363 0.193 RESID 43 (H): C 174.457 174.457 174.349 0.108 RESID 43 (H): CA 57.054 57.054 57.973 -0.919 RESID 43 (H): CB 29.860 29.860 30.517 -0.657 RESID 43 (H): H 8.920 8.920 8.936 -0.016 RESID 44 (S): N 110.393 110.393 110.643 -0.250 RESID 44 (S): HA 4.063 4.063 4.411 -0.348 RESID 44 (S): C 171.920 171.920 172.438 -0.518 RESID 44 (S): CA 57.034 57.034 57.493 -0.459 RESID 44 (S): CB 63.981 63.981 65.359 -1.378 RESID 44 (S): H 7.644 7.644 7.938 -0.294 RESID 45 (L): N 117.296 117.296 122.885 -5.589 RESID 45 (L): HA 4.593 4.593 4.604 -0.011 RESID 45 (L): C 174.760 174.760 175.498 -0.738 RESID 45 (L): CA 53.546 53.546 54.428 -0.882 RESID 45 (L): CB 45.191 45.191 43.374 1.817 RESID 45 (L): H 6.549 6.549 8.255 -1.706 RESID 46 (E): N 119.812 119.812 120.177 -0.365 RESID 46 (E): HA 4.588 4.588 4.706 -0.118 RESID 46 (E): C 175.422 175.422 175.611 -0.189 RESID 46 (E): CA 54.359 54.359 54.097 0.262 RESID 46 (E): CB 32.256 32.256 31.824 0.432 RESID 46 (E): H 8.389 8.389 8.331 0.058 RESID 47 (E): N 121.908 121.908 122.105 -0.197 RESID 47 (E): HA 3.566 3.566 4.273 -0.707 RESID 47 (E): C 177.391 177.391 177.413 -0.022 RESID 47 (E): CA 58.594 58.594 56.787 1.807 RESID 47 (E): CB 29.594 29.594 29.632 -0.038 RESID 47 (E): H 8.737 8.737 8.724 0.013 RESID 48 (G): N 113.495 113.495 111.864 1.631 RESID 48 (G): C 173.946 173.946 174.405 -0.459 RESID 48 (G): CA 45.449 45.449 45.038 0.411 RESID 48 (G): H 9.059 9.059 8.699 0.360 RESID 49 (Q): N 119.986 119.986 122.358 -2.372 RESID 49 (Q): HA 4.213 4.213 4.334 -0.121 RESID 49 (Q): C 175.744 175.744 175.107 0.637 RESID 49 (Q): CA 56.993 56.993 56.186 0.807 RESID 49 (Q): CB 30.552 30.552 29.534 1.018 RESID 49 (Q): H 7.770 7.770 7.628 0.142 RESID 50 (D): N 125.478 125.478 124.115 1.363 RESID 50 (D): HA 5.243 5.243 5.107 0.136 RESID 50 (D): C 175.914 175.914 175.624 0.290 RESID 50 (D): CA 55.322 55.322 55.361 -0.039 RESID 50 (D): CB 42.636 42.636 42.355 0.281 RESID 50 (D): H 8.608 8.608 8.595 0.013 RESID 51 (V): N 117.833 117.833 122.673 -4.840 RESID 51 (V): HA 5.161 5.161 4.872 0.289 RESID 51 (V): C 172.980 172.980 173.463 -0.483 RESID 51 (V): CA 59.344 59.344 60.045 -0.701 RESID 51 (V): CB 36.833 36.833 36.313 0.520 RESID 51 (V): H 8.793 8.793 9.210 -0.417 RESID 52 (I): N 123.702 123.702 125.545 -1.843 RESID 52 (I): HA 5.256 5.256 5.383 -0.127 RESID 52 (I): C 174.741 174.741 175.300 -0.559 RESID 52 (I): CA 59.642 59.642 59.560 0.082 RESID 52 (I): CB 40.775 40.775 39.615 1.160 RESID 52 (I): H 8.990 8.990 9.209 -0.219 RESID 53 (F): N 122.138 122.138 122.102 0.036 RESID 53 (F): HA 5.226 5.226 5.663 -0.437 RESID 53 (F): C 171.371 171.371 173.233 -1.862 RESID 53 (F): CA 55.794 55.794 54.926 0.868 RESID 53 (F): CB 41.678 41.678 41.607 0.071 RESID 53 (F): H 9.115 9.115 8.328 0.787 RESID 54 (D): N 117.945 117.945 118.610 -0.665 RESID 54 (D): HA 5.175 5.175 4.973 0.202 RESID 54 (D): C 174.476 174.476 174.199 0.277 RESID 54 (D): CA 52.157 52.157 53.956 -1.798 RESID 54 (D): CB 42.689 42.689 45.691 -3.002 RESID 54 (D): H 8.955 8.955 9.116 -0.161 RESID 55 (L): N 122.822 122.822 124.532 -1.710 RESID 55 (L): HA 5.269 5.269 4.849 0.420 RESID 55 (L): C 176.160 176.160 174.305 1.855 RESID 55 (L): CA 54.513 54.513 53.768 0.745 RESID 55 (L): CB 46.096 46.096 44.634 1.462 RESID 55 (L): H 8.539 8.539 8.898 -0.359 RESID 56 (E): N 127.126 127.126 126.414 0.712 RESID 56 (E): HA 4.681 4.681 4.615 0.066 RESID 56 (E): C 174.286 174.286 174.618 -0.332 RESID 56 (E): CA 55.110 55.110 54.605 0.505 RESID 56 (E): CB 33.533 33.533 32.752 0.781 RESID 56 (E): H 9.114 9.114 8.019 1.095 RESID 57 (E): N 123.991 123.991 124.174 -0.183 RESID 57 (E): HA 5.305 5.305 4.715 0.590 RESID 57 (E): C 176.141 176.141 176.580 -0.439 RESID 57 (E): CA 55.322 55.322 56.002 -0.680 RESID 57 (E): CB 32.149 32.149 31.162 0.987 RESID 57 (E): H 8.602 8.602 8.571 0.031 RESID 58 (K): N 123.941 123.941 127.284 -3.343 RESID 58 (K): HA 4.641 4.641 4.341 0.300 RESID 58 (K): C 176.028 176.028 176.542 -0.514 RESID 58 (K): CA 56.049 56.049 55.472 0.577 RESID 58 (K): CB 35.449 35.449 30.744 4.705 RESID 58 (K): H 8.885 8.885 8.797 0.088 RESID 59 (Q): N 123.860 123.860 123.705 0.155 RESID 59 (Q): HA 3.972 3.972 3.986 -0.014 RESID 59 (Q): C 175.933 175.933 175.109 0.824 RESID 59 (Q): CA 56.819 56.819 58.295 -1.476 RESID 59 (Q): CB 27.145 27.145 27.583 -0.438 RESID 59 (Q): H 9.521 9.521 8.524 0.997 RESID 60 (G): N 104.690 104.690 107.234 -2.544 RESID 60 (G): C 173.794 173.794 173.807 -0.013 RESID 60 (G): CA 45.741 45.741 45.042 0.699 RESID 60 (G): H 8.774 8.774 8.230 0.544 RESID 61 (K): N 121.572 121.572 121.642 -0.070 RESID 61 (K): HA 4.656 4.656 4.621 0.035 RESID 61 (K): C 173.964 173.964 174.456 -0.492 RESID 61 (K): CA 55.087 55.087 54.978 0.109 RESID 61 (K): CB 35.130 35.130 35.104 0.026 RESID 61 (K): H 7.879 7.879 8.063 -0.184 RESID 62 (A): N 125.544 125.544 126.146 -0.602 RESID 62 (A): HA 5.180 5.180 4.614 0.566 RESID 62 (A): C 176.652 176.652 175.368 1.284 RESID 62 (A): CA 51.236 51.236 50.554 0.682 RESID 62 (A): CB 21.184 21.184 20.838 0.346 RESID 62 (A): H 8.371 8.371 8.582 -0.211 RESID 63 (Y): N 121.046 121.046 121.188 -0.142 RESID 63 (Y): HA 5.372 5.372 4.846 0.526 RESID 63 (Y): C 173.851 173.851 173.142 0.709 RESID 63 (Y): CA 56.689 56.689 53.663 3.026 RESID 63 (Y): CB 41.198 41.198 39.996 1.202 RESID 63 (Y): H 9.100 9.100 7.851 1.249 RESID 64 (A): N 122.631 122.631 124.926 -2.295 RESID 64 (A): HA 5.055 5.055 4.472 0.583 RESID 64 (A): C 176.255 176.255 176.010 0.245 RESID 64 (A): CA 51.087 51.087 50.698 0.389 RESID 64 (A): CB 20.438 20.438 19.038 1.400 RESID 64 (A): H 8.530 8.530 8.520 0.010 RESID 65 (V): N 114.139 114.139 118.572 -4.433 RESID 65 (V): HA 4.736 4.736 4.430 0.306 RESID 65 (V): C 174.892 174.892 174.937 -0.045 RESID 65 (V): CA 59.063 59.063 58.563 0.500 RESID 65 (V): CB 36.195 36.195 35.762 0.433 RESID 65 (V): H 9.166 9.166 8.393 0.773 RESID 66 (N): N 118.454 118.454 118.776 -0.322 RESID 66 (N): HA 4.348 4.348 4.332 0.016 RESID 66 (N): C 175.214 175.214 174.097 1.117 RESID 66 (N): CA 53.183 53.183 53.967 -0.784 RESID 66 (N): CB 36.621 36.621 37.222 -0.602 RESID 66 (N): H 8.869 8.869 8.847 0.022 RESID 67 (L): N 118.296 118.296 119.844 -1.548 RESID 67 (L): HA 4.503 4.503 4.902 -0.399 RESID 67 (L): C 177.561 177.561 176.919 0.642 RESID 67 (L): CA 56.134 56.134 55.154 0.980 RESID 67 (L): CB 43.221 43.221 42.451 0.770 RESID 67 (L): H 8.499 8.499 7.317 1.182 RESID 68 (R): N 123.530 123.530 121.495 2.035 RESID 68 (R): HA 4.575 4.575 4.661 -0.086 RESID 68 (R): C 174.703 174.703 174.552 0.151 RESID 68 (R): CA 55.341 55.341 54.490 0.851 RESID 68 (R): CB 34.172 34.172 33.870 0.303 RESID 68 (R): H 9.383 9.383 8.875 0.508 RESID 69 (I): N 120.665 120.665 119.001 1.664 RESID 69 (I): HA 4.463 4.463 4.325 0.138 RESID 69 (I): C 175.801 175.801 175.869 -0.068 RESID 69 (I): CA 60.220 60.220 58.911 1.309 RESID 69 (I): CB 38.005 38.005 38.574 -0.569 RESID 69 (I): H 8.580 8.580 8.361 0.219 N HA C CA CB H RESID 3 (T): -4.552 0.034 -0.883 -0.632 1.867 -0.069 RESID 4 (N): -3.298 -0.312 -0.459 -0.110 -1.422 0.202 RESID 5 (I): 2.515 -0.322 -0.598 0.376 -2.548 0.561 RESID 6 (V): -1.856 0.564 1.976 0.074 -0.398 -0.303 RESID 7 (G): -1.245 ----- 0.288 0.494 ----- 0.507 RESID 8 (K): -0.260 0.225 0.735 0.136 -0.109 -0.511 RESID 9 (V): -3.061 -0.313 -0.528 1.283 1.752 -0.067 RESID 10 (K): 4.635 0.070 -0.491 -0.967 1.655 0.641 RESID 11 (W): -4.269 -0.256 -0.094 -0.459 -0.001 -0.306 RESID 12 (Y): -1.552 -0.460 -1.034 1.460 1.062 0.141 RESID 13 (N): 0.364 -0.025 -0.777 -1.286 0.918 -0.963 RESID 14 (S): -0.440 -0.020 -0.057 0.547 0.406 0.324 RESID 15 (T): 0.438 -0.048 0.214 0.606 -0.537 0.573 RESID 16 (K): 0.079 -0.276 -0.857 1.053 0.016 -0.679 RESID 17 (N): -3.652 0.070 -0.389 0.692 -0.380 -0.356 RESID 18 (F): -2.911 -0.066 -2.623 -0.023 -1.496 0.018 RESID 19 (G): -1.477 ----- -0.979 0.334 ----- 0.345 RESID 20 (F): -2.880 0.230 0.656 -0.272 0.763 -0.011 RESID 21 (I): 2.935 -0.737 0.526 -0.361 -0.224 0.276 RESID 22 (E): 2.651 -0.328 0.970 0.424 -1.782 0.184 RESID 23 (Q): 3.241 0.070 -0.075 1.742 2.384 0.518 RESID 24 (D): -0.078 0.296 0.288 -1.002 0.646 -0.145 RESID 25 (N): -1.191 0.005 0.725 0.361 0.412 0.195 RESID 26 (G): 1.427 ----- 0.699 0.722 ----- -0.108 RESID 27 (G): -2.401 ----- -0.894 -0.584 ----- 0.111 RESID 28 (K): -1.268 -0.335 1.541 0.980 -2.091 -0.392 RESID 29 (D): -2.029 0.069 1.000 0.578 0.194 -0.152 RESID 30 (V): -2.841 -0.267 1.050 1.750 0.343 0.866 RESID 31 (F): 2.876 -0.247 -0.271 3.916 1.605 0.751 RESID 32 (V): 1.848 0.492 -3.137 -1.613 0.722 -0.316 RESID 33 (H): -0.316 -0.135 0.316 1.567 1.714 1.425 RESID 34 (K): -0.279 0.058 -0.591 0.903 2.023 -0.564 RESID 35 (S): 0.488 0.134 1.730 1.231 -2.001 2.272 RESID 36 (A): 2.331 0.344 0.343 0.001 1.295 -0.025 RESID 37 (V): 4.307 -0.359 0.290 0.705 -0.012 0.039 RESID 38 (D): -1.222 0.090 3.637 0.055 -0.495 0.822 RESID 39 (A): 2.630 0.100 1.051 1.108 -1.366 0.147 RESID 40 (A): -1.508 0.162 -0.348 0.234 -0.874 0.044 RESID 41 (G): -1.628 ----- 0.746 0.544 ----- -0.347 RESID 42 (L): -3.359 0.003 -0.654 -0.760 1.038 -0.217 RESID 43 (H): -6.005 0.193 0.108 -0.919 -0.657 -0.016 RESID 44 (S): -0.250 -0.348 -0.518 -0.459 -1.378 -0.294 RESID 45 (L): -5.589 -0.011 -0.738 -0.882 1.817 -1.706 RESID 46 (E): -0.365 -0.118 -0.189 0.262 0.432 0.058 RESID 47 (E): -0.197 -0.707 -0.022 1.807 -0.038 0.013 RESID 48 (G): 1.631 ----- -0.459 0.411 ----- 0.360 RESID 49 (Q): -2.372 -0.121 0.637 0.807 1.018 0.142 RESID 50 (D): 1.363 0.136 0.290 -0.039 0.281 0.013 RESID 51 (V): -4.840 0.289 -0.483 -0.701 0.520 -0.417 RESID 52 (I): -1.843 -0.127 -0.559 0.082 1.160 -0.219 RESID 53 (F): 0.036 -0.437 -1.862 0.868 0.071 0.787 RESID 54 (D): -0.665 0.202 0.277 -1.798 -3.002 -0.161 RESID 55 (L): -1.710 0.420 1.855 0.745 1.462 -0.359 RESID 56 (E): 0.712 0.066 -0.332 0.505 0.781 1.095 RESID 57 (E): -0.183 0.590 -0.439 -0.680 0.987 0.031 RESID 58 (K): -3.343 0.300 -0.514 0.577 4.705 0.088 RESID 59 (Q): 0.155 -0.014 0.824 -1.476 -0.438 0.997 RESID 60 (G): -2.544 ----- -0.013 0.699 ----- 0.544 RESID 61 (K): -0.070 0.035 -0.492 0.109 0.026 -0.184 RESID 62 (A): -0.602 0.566 1.284 0.682 0.346 -0.211 RESID 63 (Y): -0.142 0.526 0.709 3.026 1.202 1.249 RESID 64 (A): -2.295 0.583 0.245 0.389 1.400 0.010 RESID 65 (V): -4.433 0.306 -0.045 0.500 0.433 0.773 RESID 66 (N): -0.322 0.016 1.117 -0.784 -0.602 0.022 RESID 67 (L): -1.548 -0.399 0.642 0.980 0.770 1.182 RESID 68 (R): 2.035 -0.086 0.151 0.851 0.303 0.508 RESID 69 (I): 1.664 0.138 -0.068 1.309 -0.569 0.219 DATA CS_STAT_INFO N RMS: 2.437 ppm Count: 67 Average Difference: 0.724 +/- 2.345 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 61 Average Difference: -0.006 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 68 Average Difference: -0.074 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 68 Average Difference: -0.332 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 61 Average Difference: -0.263 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 67 Average Difference: -0.149 +/- 0.592 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.927 -0.240 RESID 2 (A): C 176.000 176.000 175.405 0.595 RESID 2 (A): CA 52.442 52.442 51.647 0.795 RESID 2 (A): CB 20.225 20.225 21.539 -1.314 RESID 3 (T): N 110.168 110.168 114.345 -4.177 RESID 3 (T): HA 4.792 4.792 4.639 0.153 RESID 3 (T): C 173.794 173.794 174.628 -0.834 RESID 3 (T): CA 59.089 59.089 60.158 -1.069 RESID 3 (T): CB 72.498 72.498 70.822 1.676 RESID 3 (T): H 7.956 7.956 8.300 -0.344 RESID 4 (N): N 118.442 118.442 120.309 -1.867 RESID 4 (N): HA 3.871 3.871 4.206 -0.335 RESID 4 (N): C 173.681 173.681 173.923 -0.242 RESID 4 (N): CA 54.082 54.082 54.420 -0.338 RESID 4 (N): CB 36.408 36.408 37.453 -1.045 RESID 4 (N): H 9.386 9.386 9.443 -0.057 RESID 5 (I): N 122.631 122.631 119.810 2.821 RESID 5 (I): HA 3.753 3.753 4.112 -0.359 RESID 5 (I): C 174.173 174.173 174.631 -0.458 RESID 5 (I): CA 60.495 60.495 59.698 0.797 RESID 5 (I): CB 37.366 37.366 40.525 -3.159 RESID 5 (I): H 9.014 9.014 8.456 0.558 RESID 6 (V): N 122.517 122.517 124.648 -2.131 RESID 6 (V): HA 4.754 4.754 4.154 0.600 RESID 6 (V): C 176.823 176.823 174.691 2.132 RESID 6 (V): CA 61.460 61.460 61.047 0.413 RESID 6 (V): CB 32.841 32.841 32.855 -0.014 RESID 6 (V): H 7.855 7.855 8.180 -0.325 RESID 7 (G): N 113.132 113.132 113.814 -0.682 RESID 7 (G): C 171.769 171.769 171.511 0.258 RESID 7 (G): CA 45.741 45.741 45.428 0.313 RESID 7 (G): H 9.056 9.056 8.463 0.593 RESID 8 (K): N 120.212 120.212 120.567 -0.355 RESID 8 (K): HA 5.471 5.471 5.201 0.270 RESID 8 (K): C 176.350 176.350 175.767 0.583 RESID 8 (K): CA 54.423 54.423 54.272 0.151 RESID 8 (K): CB 36.780 36.780 36.814 -0.034 RESID 8 (K): H 8.562 8.562 9.106 -0.544 RESID 9 (V): N 124.855 124.855 127.668 -2.813 RESID 9 (V): HA 3.593 3.593 3.871 -0.278 RESID 9 (V): C 175.952 175.952 176.088 -0.136 RESID 9 (V): CA 64.862 64.862 63.847 1.015 RESID 9 (V): CB 31.936 31.936 30.189 1.747 RESID 9 (V): H 9.039 9.039 9.139 -0.100 RESID 10 (K): N 134.578 134.578 130.188 4.390 RESID 10 (K): HA 4.361 4.361 4.312 0.049 RESID 10 (K): C 175.933 175.933 176.164 -0.231 RESID 10 (K): CA 58.407 58.407 58.553 -0.146 RESID 10 (K): CB 35.024 35.024 34.177 0.847 RESID 10 (K): H 9.363 9.363 8.646 0.717 RESID 11 (W): N 111.228 111.228 115.403 -4.175 RESID 11 (W): HA 4.632 4.632 4.855 -0.223 RESID 11 (W): C 173.662 173.662 173.324 0.338 RESID 11 (W): CA 56.137 56.137 56.177 -0.040 RESID 11 (W): CB 31.191 31.191 30.692 0.499 RESID 11 (W): H 7.415 7.415 8.008 -0.593 RESID 12 (Y): N 120.416 120.416 122.088 -1.672 RESID 12 (Y): HA 4.304 4.304 4.715 -0.411 RESID 12 (Y): C 172.620 172.620 173.626 -1.006 RESID 12 (Y): CA 59.943 59.943 57.897 2.046 RESID 12 (Y): CB 41.465 41.465 41.503 -0.038 RESID 12 (Y): H 9.060 9.060 8.816 0.244 RESID 13 (N): N 126.878 126.878 125.048 1.830 RESID 13 (N): HA 4.904 4.904 4.804 0.100 RESID 13 (N): C 174.589 174.589 174.142 0.447 RESID 13 (N): CA 51.608 51.608 51.787 -0.179 RESID 13 (N): CB 40.613 40.613 40.403 0.210 RESID 13 (N): H 7.864 7.864 8.461 -0.597 RESID 14 (S): N 121.333 121.333 120.681 0.652 RESID 14 (S): HA 4.133 4.133 4.148 -0.015 RESID 14 (S): C 175.517 175.517 175.888 -0.371 RESID 14 (S): CA 61.034 61.034 60.494 0.540 RESID 14 (S): CB 63.396 63.396 63.195 0.201 RESID 14 (S): H 9.006 9.006 9.033 -0.027 RESID 15 (T): N 116.728 116.728 117.857 -1.129 RESID 15 (T): HA 4.212 4.212 4.188 0.024 RESID 15 (T): C 175.763 175.763 175.731 0.032 RESID 15 (T): CA 65.480 65.480 65.055 0.425 RESID 15 (T): CB 68.613 68.613 68.844 -0.231 RESID 15 (T): H 8.154 8.154 7.513 0.641 RESID 16 (K): N 119.073 119.073 118.496 0.577 RESID 16 (K): HA 4.260 4.260 4.362 -0.102 RESID 16 (K): C 175.839 175.839 176.451 -0.612 RESID 16 (K): CA 56.733 56.733 56.597 0.136 RESID 16 (K): CB 33.427 33.427 32.890 0.537 RESID 16 (K): H 7.565 7.565 8.695 -1.130 RESID 17 (N): N 110.790 110.790 113.664 -2.874 RESID 17 (N): HA 4.056 4.056 4.302 -0.246 RESID 17 (N): C 172.507 172.507 173.492 -0.985 RESID 17 (N): CA 54.765 54.765 54.199 0.566 RESID 17 (N): CB 36.993 36.993 37.713 -0.720 RESID 17 (N): H 7.891 7.891 7.759 0.132 RESID 18 (F): N 111.403 111.403 112.006 -0.603 RESID 18 (F): HA 5.122 5.122 5.498 -0.376 RESID 18 (F): C 172.109 172.109 173.997 -1.888 RESID 18 (F): CA 56.736 56.736 55.810 0.926 RESID 18 (F): CB 41.944 41.944 41.997 -0.053 RESID 18 (F): H 7.145 7.145 7.036 0.109 RESID 19 (G): N 105.679 105.679 105.747 -0.068 RESID 19 (G): C 170.671 170.671 171.432 -0.761 RESID 19 (G): CA 45.354 45.354 45.242 0.112 RESID 19 (G): H 8.344 8.344 8.360 -0.016 RESID 20 (F): N 114.385 114.385 117.633 -3.248 RESID 20 (F): HA 5.348 5.348 5.216 0.132 RESID 20 (F): C 174.684 174.684 174.270 0.414 RESID 20 (F): CA 56.692 56.692 56.730 -0.038 RESID 20 (F): CB 45.138 45.138 44.404 0.734 RESID 20 (F): H 7.938 7.938 7.770 0.168 RESID 21 (I): N 122.983 122.983 119.085 3.898 RESID 21 (I): HA 4.234 4.234 4.998 -0.764 RESID 21 (I): C 174.362 174.362 173.646 0.716 RESID 21 (I): CA 59.963 59.963 60.601 -0.638 RESID 21 (I): CB 41.465 41.465 42.175 -0.710 RESID 21 (I): H 9.512 9.512 9.082 0.430 RESID 22 (E): N 126.299 126.299 122.986 3.313 RESID 22 (E): HA 4.866 4.866 4.953 -0.087 RESID 22 (E): C 176.463 176.463 175.138 1.325 RESID 22 (E): CA 54.637 54.637 54.651 -0.014 RESID 22 (E): CB 32.256 32.256 33.668 -1.412 RESID 22 (E): H 9.188 9.188 9.042 0.146 RESID 23 (Q): N 125.044 125.044 121.913 3.131 RESID 23 (Q): HA 4.603 4.603 4.525 0.078 RESID 23 (Q): C 176.463 176.463 176.343 0.120 RESID 23 (Q): CA 57.010 57.010 55.444 1.566 RESID 23 (Q): CB 31.723 31.723 29.541 2.182 RESID 23 (Q): H 9.368 9.368 8.737 0.631 RESID 24 (D): N 123.911 123.911 124.916 -1.005 RESID 24 (D): HA 4.589 4.589 4.315 0.274 RESID 24 (D): C 177.069 177.069 176.857 0.212 RESID 24 (D): CA 55.920 55.920 56.847 -0.928 RESID 24 (D): CB 41.566 41.566 40.786 0.780 RESID 24 (D): H 8.812 8.812 9.006 -0.194 RESID 25 (N): N 114.649 114.649 116.071 -1.422 RESID 25 (N): HA 4.622 4.622 4.621 0.001 RESID 25 (N): C 176.236 176.236 175.111 1.125 RESID 25 (N): CA 53.460 53.460 53.118 0.342 RESID 25 (N): CB 38.978 38.978 38.645 0.333 RESID 25 (N): H 8.387 8.387 8.115 0.272 RESID 26 (G): N 107.807 107.807 107.663 0.144 RESID 26 (G): C 175.119 175.119 174.554 0.565 RESID 26 (G): CA 45.718 45.718 45.305 0.413 RESID 26 (G): H 8.136 8.136 8.106 0.030 RESID 27 (G): N 106.991 106.991 108.711 -1.720 RESID 27 (G): C 173.340 173.340 174.317 -0.977 RESID 27 (G): CA 44.802 44.802 45.257 -0.455 RESID 27 (G): H 8.028 8.028 7.843 0.185 RESID 28 (K): N 120.252 120.252 120.152 0.100 RESID 28 (K): HA 4.283 4.283 4.575 -0.292 RESID 28 (K): C 176.160 176.160 175.434 0.726 RESID 28 (K): CA 56.435 56.435 55.209 1.226 RESID 28 (K): CB 33.640 33.640 34.351 -0.711 RESID 28 (K): H 8.279 8.279 8.197 0.082 RESID 29 (D): N 121.058 121.058 121.459 -0.401 RESID 29 (D): HA 4.979 4.979 4.935 0.044 RESID 29 (D): C 176.463 176.463 174.543 1.920 RESID 29 (D): CA 55.066 55.066 54.220 0.846 RESID 29 (D): CB 41.305 41.305 40.590 0.715 RESID 29 (D): H 8.398 8.398 8.591 -0.193 RESID 30 (V): N 121.758 121.758 123.947 -2.189 RESID 30 (V): HA 4.283 4.283 4.922 -0.639 RESID 30 (V): C 174.703 174.703 173.386 1.317 RESID 30 (V): CA 61.504 61.504 59.745 1.760 RESID 30 (V): CB 34.811 34.811 33.874 0.937 RESID 30 (V): H 9.188 9.188 7.792 1.396 RESID 31 (F): N 129.568 129.568 127.191 2.377 RESID 31 (F): HA 4.131 4.131 4.393 -0.262 RESID 31 (F): C 173.226 173.226 173.133 0.093 RESID 31 (F): CA 58.774 58.774 54.300 4.474 RESID 31 (F): CB 40.773 40.773 39.462 1.310 RESID 31 (F): H 8.631 8.631 9.035 -0.404 RESID 32 (V): N 123.423 123.423 120.526 2.897 RESID 32 (V): HA 4.720 4.720 4.198 0.522 RESID 32 (V): C 171.277 171.277 174.141 -2.864 RESID 32 (V): CA 58.953 58.953 60.059 -1.107 RESID 32 (V): CB 34.704 34.704 34.913 -0.209 RESID 32 (V): H 7.923 7.923 8.514 -0.591 RESID 33 (H): N 127.520 127.520 127.645 -0.125 RESID 33 (H): HA 4.878 4.878 5.123 -0.245 RESID 33 (H): C 176.047 176.047 175.611 0.436 RESID 33 (H): CA 56.412 56.412 54.739 1.673 RESID 33 (H): CB 34.811 34.811 32.853 1.958 RESID 33 (H): H 9.433 9.433 8.377 1.056 RESID 34 (K): N 126.435 126.435 125.729 0.706 RESID 34 (K): HA 3.971 3.971 3.920 0.051 RESID 34 (K): C 176.899 176.899 178.049 -1.150 RESID 34 (K): CA 59.599 59.599 58.961 0.638 RESID 34 (K): CB 34.119 34.119 32.362 1.757 RESID 34 (K): H 7.636 7.636 7.830 -0.194 RESID 35 (S): N 115.715 115.715 115.389 0.326 RESID 35 (S): HA 4.296 4.296 4.141 0.155 RESID 35 (S): C 177.883 177.883 176.355 1.528 RESID 35 (S): CA 61.904 61.904 61.011 0.893 RESID 35 (S): CB 60.694 60.694 63.048 -2.354 RESID 35 (S): H 9.826 9.826 7.545 2.281 RESID 36 (A): N 125.372 125.372 123.700 1.672 RESID 36 (A): HA 4.474 4.474 4.106 0.368 RESID 36 (A): C 180.060 180.060 178.948 1.112 RESID 36 (A): CA 54.875 54.875 54.873 0.001 RESID 36 (A): CB 19.480 19.480 18.318 1.162 RESID 36 (A): H 7.894 7.894 7.946 -0.052 RESID 37 (V): N 123.658 123.658 119.248 4.410 RESID 37 (V): HA 3.231 3.231 3.630 -0.399 RESID 37 (V): C 177.788 177.788 177.818 -0.030 RESID 37 (V): CA 67.299 67.299 66.859 0.440 RESID 37 (V): CB 31.723 31.723 31.690 0.033 RESID 37 (V): H 7.375 7.375 7.599 -0.224 RESID 38 (D): N 119.153 119.153 120.266 -1.113 RESID 38 (D): HA 4.455 4.455 4.376 0.079 RESID 38 (D): C 181.139 181.139 177.361 3.778 RESID 38 (D): CA 57.034 57.034 57.016 0.018 RESID 38 (D): CB 40.347 40.347 40.988 -0.641 RESID 38 (D): H 9.013 9.013 8.301 0.712 RESID 39 (A): N 122.566 122.566 121.392 1.174 RESID 39 (A): HA 4.209 4.209 4.334 -0.125 RESID 39 (A): C 178.545 178.545 178.612 -0.067 RESID 39 (A): CA 54.958 54.958 53.781 1.177 RESID 39 (A): CB 17.990 17.990 19.285 -1.295 RESID 39 (A): H 7.950 7.950 7.552 0.398 RESID 40 (A): N 118.104 118.104 119.541 -1.437 RESID 40 (A): HA 4.531 4.531 4.383 0.148 RESID 40 (A): C 177.523 177.523 177.435 0.088 RESID 40 (A): CA 52.177 52.177 51.620 0.557 RESID 40 (A): CB 19.853 19.853 20.542 -0.689 RESID 40 (A): H 7.261 7.261 8.037 -0.776 RESID 41 (G): N 107.328 107.328 107.829 -0.501 RESID 41 (G): C 174.362 174.362 174.266 0.096 RESID 41 (G): CA 45.743 45.743 45.388 0.355 RESID 41 (G): H 8.067 8.067 7.901 0.166 RESID 42 (L): N 118.370 118.370 121.156 -2.786 RESID 42 (L): HA 4.498 4.498 4.242 0.256 RESID 42 (L): C 176.766 176.766 178.022 -1.256 RESID 42 (L): CA 53.440 53.440 54.741 -1.301 RESID 42 (L): CB 43.807 43.807 42.420 1.387 RESID 42 (L): H 7.326 7.326 7.599 -0.273 RESID 43 (H): N 117.293 117.293 122.774 -5.481 RESID 43 (H): HA 4.556 4.556 4.300 0.256 RESID 43 (H): C 174.457 174.457 174.958 -0.501 RESID 43 (H): CA 57.054 57.054 58.338 -1.284 RESID 43 (H): CB 29.860 29.860 30.477 -0.617 RESID 43 (H): H 8.920 8.920 8.825 0.095 RESID 44 (S): N 110.393 110.393 109.299 1.094 RESID 44 (S): HA 4.063 4.063 4.348 -0.285 RESID 44 (S): C 171.920 171.920 172.721 -0.801 RESID 44 (S): CA 57.034 57.034 57.759 -0.725 RESID 44 (S): CB 63.981 63.981 65.191 -1.210 RESID 44 (S): H 7.644 7.644 7.974 -0.330 RESID 45 (L): N 117.296 117.296 122.217 -4.921 RESID 45 (L): HA 4.593 4.593 4.571 0.022 RESID 45 (L): C 174.760 174.760 175.511 -0.751 RESID 45 (L): CA 53.546 53.546 54.245 -0.699 RESID 45 (L): CB 45.191 45.191 43.021 2.170 RESID 45 (L): H 6.549 6.549 8.118 -1.569 RESID 46 (E): N 119.812 119.812 122.992 -3.180 RESID 46 (E): HA 4.588 4.588 4.723 -0.135 RESID 46 (E): C 175.422 175.422 175.413 0.009 RESID 46 (E): CA 54.359 54.359 53.956 0.403 RESID 46 (E): CB 32.256 32.256 32.332 -0.076 RESID 46 (E): H 8.389 8.389 8.454 -0.065 RESID 47 (E): N 121.908 121.908 122.427 -0.519 RESID 47 (E): HA 3.566 3.566 4.278 -0.712 RESID 47 (E): C 177.391 177.391 177.281 0.110 RESID 47 (E): CA 58.594 58.594 56.777 1.817 RESID 47 (E): CB 29.594 29.594 29.615 -0.021 RESID 47 (E): H 8.737 8.737 8.666 0.071 RESID 48 (G): N 113.495 113.495 112.256 1.239 RESID 48 (G): C 173.946 173.946 174.301 -0.355 RESID 48 (G): CA 45.449 45.449 44.989 0.460 RESID 48 (G): H 9.059 9.059 8.755 0.304 RESID 49 (Q): N 119.986 119.986 122.448 -2.462 RESID 49 (Q): HA 4.213 4.213 4.375 -0.162 RESID 49 (Q): C 175.744 175.744 175.033 0.711 RESID 49 (Q): CA 56.993 56.993 55.580 1.413 RESID 49 (Q): CB 30.552 30.552 29.813 0.739 RESID 49 (Q): H 7.770 7.770 7.607 0.163 RESID 50 (D): N 125.478 125.478 123.961 1.517 RESID 50 (D): HA 5.243 5.243 5.072 0.171 RESID 50 (D): C 175.914 175.914 175.342 0.572 RESID 50 (D): CA 55.322 55.322 55.175 0.147 RESID 50 (D): CB 42.636 42.636 42.419 0.217 RESID 50 (D): H 8.608 8.608 8.618 -0.010 RESID 51 (V): N 117.833 117.833 122.172 -4.339 RESID 51 (V): HA 5.161 5.161 4.816 0.344 RESID 51 (V): C 172.980 172.980 173.536 -0.556 RESID 51 (V): CA 59.344 59.344 59.994 -0.650 RESID 51 (V): CB 36.833 36.833 36.220 0.613 RESID 51 (V): H 8.793 8.793 9.148 -0.355 RESID 52 (I): N 123.702 123.702 125.823 -2.121 RESID 52 (I): HA 5.256 5.256 5.356 -0.100 RESID 52 (I): C 174.741 174.741 175.332 -0.591 RESID 52 (I): CA 59.642 59.642 59.578 0.064 RESID 52 (I): CB 40.775 40.775 39.528 1.247 RESID 52 (I): H 8.990 8.990 9.078 -0.088 RESID 53 (F): N 122.138 122.138 121.418 0.720 RESID 53 (F): HA 5.226 5.226 5.745 -0.519 RESID 53 (F): C 171.371 171.371 173.345 -1.974 RESID 53 (F): CA 55.794 55.794 55.325 0.469 RESID 53 (F): CB 41.678 41.678 41.353 0.325 RESID 53 (F): H 9.115 9.115 8.359 0.756 RESID 54 (D): N 117.945 117.945 118.221 -0.276 RESID 54 (D): HA 5.175 5.175 5.276 -0.101 RESID 54 (D): C 174.476 174.476 174.495 -0.019 RESID 54 (D): CA 52.157 52.157 53.476 -1.319 RESID 54 (D): CB 42.689 42.689 45.000 -2.311 RESID 54 (D): H 8.955 8.955 9.277 -0.322 RESID 55 (L): N 122.822 122.822 122.123 0.699 RESID 55 (L): HA 5.269 5.269 5.051 0.218 RESID 55 (L): C 176.160 176.160 174.557 1.603 RESID 55 (L): CA 54.513 54.513 53.562 0.951 RESID 55 (L): CB 46.096 46.096 46.102 -0.006 RESID 55 (L): H 8.539 8.539 9.011 -0.472 RESID 56 (E): N 127.126 127.126 126.087 1.039 RESID 56 (E): HA 4.681 4.681 4.553 0.128 RESID 56 (E): C 174.286 174.286 174.032 0.254 RESID 56 (E): CA 55.110 55.110 54.457 0.653 RESID 56 (E): CB 33.533 33.533 32.427 1.106 RESID 56 (E): H 9.114 9.114 7.903 1.211 RESID 57 (E): N 123.991 123.991 124.553 -0.562 RESID 57 (E): HA 5.305 5.305 4.584 0.721 RESID 57 (E): C 176.141 176.141 176.285 -0.144 RESID 57 (E): CA 55.322 55.322 55.519 -0.197 RESID 57 (E): CB 32.149 32.149 31.253 0.896 RESID 57 (E): H 8.602 8.602 8.669 -0.067 RESID 58 (K): N 123.941 123.941 128.981 -5.040 RESID 58 (K): HA 4.641 4.641 4.699 -0.058 RESID 58 (K): C 176.028 176.028 176.058 -0.030 RESID 58 (K): CA 56.049 56.049 54.762 1.287 RESID 58 (K): CB 35.449 35.449 31.420 4.029 RESID 58 (K): H 8.885 8.885 9.072 -0.187 RESID 59 (Q): N 123.860 123.860 122.703 1.157 RESID 59 (Q): HA 3.972 3.972 4.003 -0.031 RESID 59 (Q): C 175.933 175.933 175.604 0.329 RESID 59 (Q): CA 56.819 56.819 58.417 -1.598 RESID 59 (Q): CB 27.145 27.145 27.402 -0.257 RESID 59 (Q): H 9.521 9.521 8.546 0.975 RESID 60 (G): N 104.690 104.690 105.933 -1.243 RESID 60 (G): C 173.794 173.794 173.965 -0.171 RESID 60 (G): CA 45.741 45.741 44.986 0.755 RESID 60 (G): H 8.774 8.774 8.396 0.378 RESID 61 (K): N 121.572 121.572 120.592 0.980 RESID 61 (K): HA 4.656 4.656 4.590 0.066 RESID 61 (K): C 173.964 173.964 174.746 -0.782 RESID 61 (K): CA 55.087 55.087 55.694 -0.607 RESID 61 (K): CB 35.130 35.130 34.151 0.979 RESID 61 (K): H 7.879 7.879 7.851 0.028 RESID 62 (A): N 125.544 125.544 122.283 3.261 RESID 62 (A): HA 5.180 5.180 4.841 0.339 RESID 62 (A): C 176.652 176.652 175.100 1.552 RESID 62 (A): CA 51.236 51.236 50.590 0.646 RESID 62 (A): CB 21.184 21.184 21.931 -0.747 RESID 62 (A): H 8.371 8.371 8.939 -0.568 RESID 63 (Y): N 121.046 121.046 120.755 0.291 RESID 63 (Y): HA 5.372 5.372 4.951 0.421 RESID 63 (Y): C 173.851 173.851 173.431 0.420 RESID 63 (Y): CA 56.689 56.689 53.986 2.703 RESID 63 (Y): CB 41.198 41.198 39.617 1.581 RESID 63 (Y): H 9.100 9.100 8.352 0.748 RESID 64 (A): N 122.631 122.631 127.183 -4.552 RESID 64 (A): HA 5.055 5.055 4.999 0.056 RESID 64 (A): C 176.255 176.255 176.301 -0.046 RESID 64 (A): CA 51.087 51.087 51.126 -0.039 RESID 64 (A): CB 20.438 20.438 19.057 1.381 RESID 64 (A): H 8.530 8.530 8.555 -0.025 RESID 65 (V): N 114.139 114.139 117.386 -3.247 RESID 65 (V): HA 4.736 4.736 4.548 0.188 RESID 65 (V): C 174.892 174.892 174.831 0.061 RESID 65 (V): CA 59.063 59.063 59.271 -0.208 RESID 65 (V): CB 36.195 36.195 35.907 0.288 RESID 65 (V): H 9.166 9.166 8.948 0.218 RESID 66 (N): N 118.454 118.454 118.438 0.016 RESID 66 (N): HA 4.348 4.348 4.370 -0.022 RESID 66 (N): C 175.214 175.214 173.702 1.512 RESID 66 (N): CA 53.183 53.183 53.797 -0.614 RESID 66 (N): CB 36.621 36.621 37.146 -0.525 RESID 66 (N): H 8.869 8.869 8.779 0.090 RESID 67 (L): N 118.296 118.296 119.211 -0.915 RESID 67 (L): HA 4.503 4.503 4.954 -0.451 RESID 67 (L): C 177.561 177.561 177.109 0.452 RESID 67 (L): CA 56.134 56.134 55.078 1.056 RESID 67 (L): CB 43.221 43.221 42.695 0.526 RESID 67 (L): H 8.499 8.499 8.044 0.455 RESID 68 (R): N 123.530 123.530 120.916 2.614 RESID 68 (R): HA 4.575 4.575 4.683 -0.108 RESID 68 (R): C 174.703 174.703 173.945 0.758 RESID 68 (R): CA 55.341 55.341 54.405 0.936 RESID 68 (R): CB 34.172 34.172 34.170 0.002 RESID 68 (R): H 9.383 9.383 9.057 0.326 RESID 69 (I): N 120.665 120.665 121.403 -0.738 RESID 69 (I): HA 4.463 4.463 4.400 0.063 RESID 69 (I): C 175.801 175.801 175.743 0.058 RESID 69 (I): CA 60.220 60.220 59.140 1.080 RESID 69 (I): CB 38.005 38.005 38.480 -0.475 RESID 69 (I): H 8.580 8.580 8.433 0.147 N HA C CA CB H RESID 3 (T): -4.177 0.153 -0.834 -1.069 1.676 -0.344 RESID 4 (N): -1.867 -0.335 -0.242 -0.338 -1.045 -0.057 RESID 5 (I): 2.821 -0.359 -0.458 0.797 -3.159 0.558 RESID 6 (V): -2.131 0.600 2.132 0.413 -0.014 -0.325 RESID 7 (G): -0.682 ----- 0.258 0.313 ----- 0.593 RESID 8 (K): -0.355 0.270 0.583 0.151 -0.034 -0.544 RESID 9 (V): -2.813 -0.278 -0.136 1.015 1.747 -0.100 RESID 10 (K): 4.390 0.049 -0.231 -0.146 0.847 0.717 RESID 11 (W): -4.175 -0.223 0.338 -0.040 0.499 -0.593 RESID 12 (Y): -1.672 -0.411 -1.006 2.046 -0.038 0.244 RESID 13 (N): 1.830 0.100 0.447 -0.179 0.210 -0.597 RESID 14 (S): 0.652 -0.015 -0.371 0.540 0.201 -0.027 RESID 15 (T): -1.129 0.024 0.032 0.425 -0.231 0.641 RESID 16 (K): 0.577 -0.102 -0.612 0.136 0.537 -1.130 RESID 17 (N): -2.874 -0.246 -0.985 0.566 -0.720 0.132 RESID 18 (F): -0.603 -0.376 -1.888 0.926 -0.053 0.109 RESID 19 (G): -0.068 ----- -0.761 0.112 ----- -0.016 RESID 20 (F): -3.248 0.132 0.414 -0.038 0.734 0.168 RESID 21 (I): 3.898 -0.764 0.716 -0.638 -0.710 0.430 RESID 22 (E): 3.313 -0.087 1.325 -0.014 -1.412 0.146 RESID 23 (Q): 3.131 0.078 0.120 1.566 2.182 0.631 RESID 24 (D): -1.005 0.274 0.212 -0.928 0.780 -0.194 RESID 25 (N): -1.422 0.001 1.125 0.342 0.333 0.272 RESID 26 (G): 0.144 ----- 0.565 0.413 ----- 0.030 RESID 27 (G): -1.720 ----- -0.977 -0.455 ----- 0.185 RESID 28 (K): 0.100 -0.292 0.726 1.226 -0.711 0.082 RESID 29 (D): -0.401 0.044 1.920 0.846 0.715 -0.193 RESID 30 (V): -2.189 -0.639 1.317 1.760 0.937 1.396 RESID 31 (F): 2.377 -0.262 0.093 4.474 1.310 -0.404 RESID 32 (V): 2.897 0.522 -2.864 -1.107 -0.209 -0.591 RESID 33 (H): -0.125 -0.245 0.436 1.673 1.958 1.056 RESID 34 (K): 0.706 0.051 -1.150 0.638 1.757 -0.194 RESID 35 (S): 0.326 0.155 1.528 0.893 -2.354 2.281 RESID 36 (A): 1.672 0.368 1.112 0.001 1.162 -0.052 RESID 37 (V): 4.410 -0.399 -0.030 0.440 0.033 -0.224 RESID 38 (D): -1.113 0.079 3.778 0.018 -0.641 0.712 RESID 39 (A): 1.174 -0.125 -0.067 1.177 -1.295 0.398 RESID 40 (A): -1.437 0.148 0.088 0.557 -0.689 -0.776 RESID 41 (G): -0.501 ----- 0.096 0.355 ----- 0.166 RESID 42 (L): -2.786 0.256 -1.256 -1.301 1.387 -0.273 RESID 43 (H): -5.481 0.256 -0.501 -1.284 -0.617 0.095 RESID 44 (S): 1.094 -0.285 -0.801 -0.725 -1.210 -0.330 RESID 45 (L): -4.921 0.022 -0.751 -0.699 2.170 -1.569 RESID 46 (E): -3.180 -0.135 0.009 0.403 -0.076 -0.065 RESID 47 (E): -0.519 -0.712 0.110 1.817 -0.021 0.071 RESID 48 (G): 1.239 ----- -0.355 0.460 ----- 0.304 RESID 49 (Q): -2.462 -0.162 0.711 1.413 0.739 0.163 RESID 50 (D): 1.517 0.171 0.572 0.147 0.217 -0.010 RESID 51 (V): -4.339 0.344 -0.556 -0.650 0.613 -0.355 RESID 52 (I): -2.121 -0.100 -0.591 0.064 1.247 -0.088 RESID 53 (F): 0.720 -0.519 -1.974 0.469 0.325 0.756 RESID 54 (D): -0.276 -0.101 -0.019 -1.319 -2.311 -0.322 RESID 55 (L): 0.699 0.218 1.603 0.951 -0.006 -0.472 RESID 56 (E): 1.039 0.128 0.254 0.653 1.106 1.211 RESID 57 (E): -0.562 0.721 -0.144 -0.197 0.896 -0.067 RESID 58 (K): -5.040 -0.058 -0.030 1.287 4.029 -0.187 RESID 59 (Q): 1.157 -0.031 0.329 -1.598 -0.257 0.975 RESID 60 (G): -1.243 ----- -0.171 0.755 ----- 0.378 RESID 61 (K): 0.980 0.066 -0.782 -0.607 0.979 0.028 RESID 62 (A): 3.261 0.339 1.552 0.646 -0.747 -0.568 RESID 63 (Y): 0.291 0.421 0.420 2.703 1.581 0.748 RESID 64 (A): -4.552 0.056 -0.046 -0.039 1.381 -0.025 RESID 65 (V): -3.247 0.188 0.061 -0.208 0.288 0.218 RESID 66 (N): 0.016 -0.022 1.512 -0.614 -0.525 0.090 RESID 67 (L): -0.915 -0.451 0.452 1.056 0.526 0.455 RESID 68 (R): 2.614 -0.108 0.758 0.936 0.002 0.326 RESID 69 (I): -0.738 0.063 0.058 1.080 -0.475 0.147 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 67 Average Difference: 0.433 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 61 Average Difference: 0.029 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 68 Average Difference: -0.114 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 68 Average Difference: -0.372 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 61 Average Difference: -0.233 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 67 Average Difference: -0.093 +/- 0.581 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.822 -0.135 RESID 2 (A): C 176.000 176.000 175.611 0.389 RESID 2 (A): CA 52.442 52.442 52.156 0.286 RESID 2 (A): CB 20.225 20.225 19.123 1.102 RESID 3 (T): N 110.168 110.168 114.191 -4.023 RESID 3 (T): HA 4.792 4.792 4.672 0.120 RESID 3 (T): C 173.794 173.794 174.631 -0.837 RESID 3 (T): CA 59.089 59.089 59.952 -0.863 RESID 3 (T): CB 72.498 72.498 70.893 1.605 RESID 3 (T): H 7.956 7.956 8.184 -0.228 RESID 4 (N): N 118.442 118.442 120.505 -2.063 RESID 4 (N): HA 3.871 3.871 4.201 -0.330 RESID 4 (N): C 173.681 173.681 173.955 -0.274 RESID 4 (N): CA 54.082 54.082 54.389 -0.307 RESID 4 (N): CB 36.408 36.408 37.477 -1.069 RESID 4 (N): H 9.386 9.386 9.449 -0.063 RESID 5 (I): N 122.631 122.631 120.418 2.213 RESID 5 (I): HA 3.753 3.753 4.066 -0.313 RESID 5 (I): C 174.173 174.173 174.932 -0.759 RESID 5 (I): CA 60.495 60.495 59.934 0.561 RESID 5 (I): CB 37.366 37.366 39.930 -2.564 RESID 5 (I): H 9.014 9.014 8.445 0.569 RESID 6 (V): N 122.517 122.517 123.744 -1.227 RESID 6 (V): HA 4.754 4.754 4.097 0.657 RESID 6 (V): C 176.823 176.823 175.532 1.291 RESID 6 (V): CA 61.460 61.460 61.598 -0.138 RESID 6 (V): CB 32.841 32.841 32.037 0.804 RESID 6 (V): H 7.855 7.855 8.316 -0.461 RESID 7 (G): N 113.132 113.132 113.574 -0.442 RESID 7 (G): C 171.769 171.769 171.482 0.287 RESID 7 (G): CA 45.741 45.741 45.435 0.306 RESID 7 (G): H 9.056 9.056 8.272 0.784 RESID 8 (K): N 120.212 120.212 120.665 -0.453 RESID 8 (K): HA 5.471 5.471 5.179 0.292 RESID 8 (K): C 176.350 176.350 175.714 0.636 RESID 8 (K): CA 54.423 54.423 54.576 -0.153 RESID 8 (K): CB 36.780 36.780 36.775 0.005 RESID 8 (K): H 8.562 8.562 9.039 -0.477 RESID 9 (V): N 124.855 124.855 128.503 -3.648 RESID 9 (V): HA 3.593 3.593 3.833 -0.240 RESID 9 (V): C 175.952 175.952 176.394 -0.442 RESID 9 (V): CA 64.862 64.862 63.983 0.879 RESID 9 (V): CB 31.936 31.936 30.509 1.427 RESID 9 (V): H 9.039 9.039 9.032 0.007 RESID 10 (K): N 134.578 134.578 128.916 5.662 RESID 10 (K): HA 4.361 4.361 4.214 0.147 RESID 10 (K): C 175.933 175.933 176.460 -0.527 RESID 10 (K): CA 58.407 58.407 59.294 -0.887 RESID 10 (K): CB 35.024 35.024 33.489 1.534 RESID 10 (K): H 9.363 9.363 8.731 0.632 RESID 11 (W): N 111.228 111.228 115.498 -4.270 RESID 11 (W): HA 4.632 4.632 4.844 -0.212 RESID 11 (W): C 173.662 173.662 173.323 0.339 RESID 11 (W): CA 56.137 56.137 56.189 -0.052 RESID 11 (W): CB 31.191 31.191 30.224 0.966 RESID 11 (W): H 7.415 7.415 7.457 -0.042 RESID 12 (Y): N 120.416 120.416 121.122 -0.706 RESID 12 (Y): HA 4.304 4.304 4.568 -0.264 RESID 12 (Y): C 172.620 172.620 173.818 -1.198 RESID 12 (Y): CA 59.943 59.943 58.214 1.729 RESID 12 (Y): CB 41.465 41.465 41.297 0.168 RESID 12 (Y): H 9.060 9.060 8.715 0.345 RESID 13 (N): N 126.878 126.878 126.632 0.246 RESID 13 (N): HA 4.904 4.904 4.968 -0.064 RESID 13 (N): C 174.589 174.589 174.889 -0.300 RESID 13 (N): CA 51.608 51.608 52.500 -0.892 RESID 13 (N): CB 40.613 40.613 38.273 2.340 RESID 13 (N): H 7.864 7.864 8.693 -0.829 RESID 14 (S): N 121.333 121.333 119.641 1.692 RESID 14 (S): HA 4.133 4.133 3.936 0.197 RESID 14 (S): C 175.517 175.517 175.129 0.388 RESID 14 (S): CA 61.034 61.034 61.122 -0.088 RESID 14 (S): CB 63.396 63.396 63.174 0.222 RESID 14 (S): H 9.006 9.006 8.374 0.632 RESID 15 (T): N 116.728 116.728 115.257 1.471 RESID 15 (T): HA 4.212 4.212 4.127 0.085 RESID 15 (T): C 175.763 175.763 174.977 0.786 RESID 15 (T): CA 65.480 65.480 64.632 0.848 RESID 15 (T): CB 68.613 68.613 68.698 -0.085 RESID 15 (T): H 8.154 8.154 8.142 0.012 RESID 16 (K): N 119.073 119.073 118.336 0.737 RESID 16 (K): HA 4.260 4.260 4.332 -0.072 RESID 16 (K): C 175.839 175.839 176.070 -0.231 RESID 16 (K): CA 56.733 56.733 55.840 0.893 RESID 16 (K): CB 33.427 33.427 32.926 0.501 RESID 16 (K): H 7.565 7.565 7.220 0.345 RESID 17 (N): N 110.790 110.790 114.083 -3.293 RESID 17 (N): HA 4.056 4.056 4.273 -0.217 RESID 17 (N): C 172.507 172.507 173.393 -0.886 RESID 17 (N): CA 54.765 54.765 54.270 0.495 RESID 17 (N): CB 36.993 36.993 37.778 -0.784 RESID 17 (N): H 7.891 7.891 7.692 0.199 RESID 18 (F): N 111.403 111.403 112.161 -0.758 RESID 18 (F): HA 5.122 5.122 5.960 -0.838 RESID 18 (F): C 172.109 172.109 173.991 -1.882 RESID 18 (F): CA 56.736 56.736 55.788 0.948 RESID 18 (F): CB 41.944 41.944 42.201 -0.257 RESID 18 (F): H 7.145 7.145 7.157 -0.012 RESID 19 (G): N 105.679 105.679 106.436 -0.757 RESID 19 (G): C 170.671 170.671 171.476 -0.805 RESID 19 (G): CA 45.354 45.354 44.954 0.400 RESID 19 (G): H 8.344 8.344 8.676 -0.332 RESID 20 (F): N 114.385 114.385 117.235 -2.850 RESID 20 (F): HA 5.348 5.348 5.194 0.154 RESID 20 (F): C 174.684 174.684 174.313 0.371 RESID 20 (F): CA 56.692 56.692 56.897 -0.205 RESID 20 (F): CB 45.138 45.138 44.213 0.925 RESID 20 (F): H 7.938 7.938 7.568 0.370 RESID 21 (I): N 122.983 122.983 119.834 3.149 RESID 21 (I): HA 4.234 4.234 4.830 -0.596 RESID 21 (I): C 174.362 174.362 173.814 0.548 RESID 21 (I): CA 59.963 59.963 60.367 -0.404 RESID 21 (I): CB 41.465 41.465 41.894 -0.429 RESID 21 (I): H 9.512 9.512 9.060 0.452 RESID 22 (E): N 126.299 126.299 122.540 3.759 RESID 22 (E): HA 4.866 4.866 5.049 -0.183 RESID 22 (E): C 176.463 176.463 175.070 1.393 RESID 22 (E): CA 54.637 54.637 54.369 0.268 RESID 22 (E): CB 32.256 32.256 33.711 -1.455 RESID 22 (E): H 9.188 9.188 9.093 0.095 RESID 23 (Q): N 125.044 125.044 121.546 3.498 RESID 23 (Q): HA 4.603 4.603 4.514 0.089 RESID 23 (Q): C 176.463 176.463 176.371 0.092 RESID 23 (Q): CA 57.010 57.010 55.032 1.978 RESID 23 (Q): CB 31.723 31.723 30.139 1.584 RESID 23 (Q): H 9.368 9.368 8.697 0.671 RESID 24 (D): N 123.911 123.911 122.637 1.274 RESID 24 (D): HA 4.589 4.589 4.366 0.223 RESID 24 (D): C 177.069 177.069 176.720 0.349 RESID 24 (D): CA 55.920 55.920 56.625 -0.705 RESID 24 (D): CB 41.566 41.566 40.816 0.750 RESID 24 (D): H 8.812 8.812 9.018 -0.206 RESID 25 (N): N 114.649 114.649 115.877 -1.228 RESID 25 (N): HA 4.622 4.622 4.620 0.002 RESID 25 (N): C 176.236 176.236 175.408 0.828 RESID 25 (N): CA 53.460 53.460 53.140 0.320 RESID 25 (N): CB 38.978 38.978 38.705 0.273 RESID 25 (N): H 8.387 8.387 8.152 0.235 RESID 26 (G): N 107.807 107.807 107.765 0.042 RESID 26 (G): C 175.119 175.119 174.352 0.767 RESID 26 (G): CA 45.718 45.718 44.956 0.762 RESID 26 (G): H 8.136 8.136 8.080 0.056 RESID 27 (G): N 106.991 106.991 108.223 -1.232 RESID 27 (G): C 173.340 173.340 174.228 -0.888 RESID 27 (G): CA 44.802 44.802 44.243 0.559 RESID 27 (G): H 8.028 8.028 7.959 0.069 RESID 28 (K): N 120.252 120.252 119.471 0.781 RESID 28 (K): HA 4.283 4.283 4.283 0.000 RESID 28 (K): C 176.160 176.160 175.578 0.582 RESID 28 (K): CA 56.435 56.435 56.603 -0.168 RESID 28 (K): CB 33.640 33.640 33.399 0.241 RESID 28 (K): H 8.279 8.279 8.331 -0.052 RESID 29 (D): N 121.058 121.058 121.331 -0.273 RESID 29 (D): HA 4.979 4.979 4.768 0.211 RESID 29 (D): C 176.463 176.463 175.571 0.892 RESID 29 (D): CA 55.066 55.066 54.792 0.274 RESID 29 (D): CB 41.305 41.305 40.855 0.450 RESID 29 (D): H 8.398 8.398 8.620 -0.222 RESID 30 (V): N 121.758 121.758 125.117 -3.359 RESID 30 (V): HA 4.283 4.283 4.518 -0.235 RESID 30 (V): C 174.703 174.703 173.599 1.104 RESID 30 (V): CA 61.504 61.504 59.889 1.615 RESID 30 (V): CB 34.811 34.811 34.176 0.635 RESID 30 (V): H 9.188 9.188 7.797 1.391 RESID 31 (F): N 129.568 129.568 126.733 2.835 RESID 31 (F): HA 4.131 4.131 4.488 -0.357 RESID 31 (F): C 173.226 173.226 173.247 -0.021 RESID 31 (F): CA 58.774 58.774 54.515 4.259 RESID 31 (F): CB 40.773 40.773 39.405 1.368 RESID 31 (F): H 8.631 8.631 8.065 0.566 RESID 32 (V): N 123.423 123.423 120.454 2.969 RESID 32 (V): HA 4.720 4.720 4.262 0.458 RESID 32 (V): C 171.277 171.277 174.169 -2.892 RESID 32 (V): CA 58.953 58.953 60.083 -1.130 RESID 32 (V): CB 34.704 34.704 34.673 0.031 RESID 32 (V): H 7.923 7.923 8.582 -0.659 RESID 33 (H): N 127.520 127.520 128.249 -0.729 RESID 33 (H): HA 4.878 4.878 5.571 -0.693 RESID 33 (H): C 176.047 176.047 175.889 0.158 RESID 33 (H): CA 56.412 56.412 54.210 2.202 RESID 33 (H): CB 34.811 34.811 33.121 1.690 RESID 33 (H): H 9.433 9.433 8.465 0.968 RESID 34 (K): N 126.435 126.435 125.915 0.520 RESID 34 (K): HA 3.971 3.971 3.926 0.045 RESID 34 (K): C 176.899 176.899 177.842 -0.943 RESID 34 (K): CA 59.599 59.599 59.001 0.598 RESID 34 (K): CB 34.119 34.119 32.218 1.901 RESID 34 (K): H 7.636 7.636 7.967 -0.331 RESID 35 (S): N 115.715 115.715 115.086 0.629 RESID 35 (S): HA 4.296 4.296 4.206 0.090 RESID 35 (S): C 177.883 177.883 176.232 1.651 RESID 35 (S): CA 61.904 61.904 61.187 0.717 RESID 35 (S): CB 60.694 60.694 62.968 -2.274 RESID 35 (S): H 9.826 9.826 7.627 2.199 RESID 36 (A): N 125.372 125.372 123.297 2.075 RESID 36 (A): HA 4.474 4.474 4.076 0.398 RESID 36 (A): C 180.060 180.060 179.134 0.926 RESID 36 (A): CA 54.875 54.875 54.664 0.211 RESID 36 (A): CB 19.480 19.480 18.401 1.079 RESID 36 (A): H 7.894 7.894 8.041 -0.147 RESID 37 (V): N 123.658 123.658 119.675 3.983 RESID 37 (V): HA 3.231 3.231 3.482 -0.251 RESID 37 (V): C 177.788 177.788 177.372 0.416 RESID 37 (V): CA 67.299 67.299 66.857 0.442 RESID 37 (V): CB 31.723 31.723 31.628 0.095 RESID 37 (V): H 7.375 7.375 7.403 -0.028 RESID 38 (D): N 119.153 119.153 120.405 -1.252 RESID 38 (D): HA 4.455 4.455 4.294 0.161 RESID 38 (D): C 181.139 181.139 177.690 3.449 RESID 38 (D): CA 57.034 57.034 57.230 -0.196 RESID 38 (D): CB 40.347 40.347 40.780 -0.433 RESID 38 (D): H 9.013 9.013 8.566 0.447 RESID 39 (A): N 122.566 122.566 120.258 2.308 RESID 39 (A): HA 4.209 4.209 4.023 0.186 RESID 39 (A): C 178.545 178.545 177.753 0.792 RESID 39 (A): CA 54.958 54.958 54.044 0.914 RESID 39 (A): CB 17.990 17.990 19.180 -1.190 RESID 39 (A): H 7.950 7.950 7.647 0.303 RESID 40 (A): N 118.104 118.104 118.306 -0.202 RESID 40 (A): HA 4.531 4.531 4.469 0.062 RESID 40 (A): C 177.523 177.523 177.704 -0.181 RESID 40 (A): CA 52.177 52.177 51.861 0.316 RESID 40 (A): CB 19.853 19.853 20.531 -0.678 RESID 40 (A): H 7.261 7.261 7.866 -0.605 RESID 41 (G): N 107.328 107.328 108.494 -1.166 RESID 41 (G): C 174.362 174.362 173.652 0.710 RESID 41 (G): CA 45.743 45.743 45.080 0.663 RESID 41 (G): H 8.067 8.067 8.464 -0.397 RESID 42 (L): N 118.370 118.370 120.537 -2.167 RESID 42 (L): HA 4.498 4.498 4.170 0.328 RESID 42 (L): C 176.766 176.766 177.737 -0.971 RESID 42 (L): CA 53.440 53.440 55.122 -1.682 RESID 42 (L): CB 43.807 43.807 42.333 1.474 RESID 42 (L): H 7.326 7.326 7.343 -0.017 RESID 43 (H): N 117.293 117.293 122.667 -5.374 RESID 43 (H): HA 4.556 4.556 4.403 0.153 RESID 43 (H): C 174.457 174.457 174.518 -0.061 RESID 43 (H): CA 57.054 57.054 58.306 -1.252 RESID 43 (H): CB 29.860 29.860 30.308 -0.449 RESID 43 (H): H 8.920 8.920 8.760 0.160 RESID 44 (S): N 110.393 110.393 110.696 -0.303 RESID 44 (S): HA 4.063 4.063 4.556 -0.493 RESID 44 (S): C 171.920 171.920 172.623 -0.703 RESID 44 (S): CA 57.034 57.034 57.562 -0.528 RESID 44 (S): CB 63.981 63.981 65.821 -1.840 RESID 44 (S): H 7.644 7.644 7.623 0.021 RESID 45 (L): N 117.296 117.296 123.482 -6.186 RESID 45 (L): HA 4.593 4.593 4.619 -0.026 RESID 45 (L): C 174.760 174.760 175.487 -0.727 RESID 45 (L): CA 53.546 53.546 54.730 -1.184 RESID 45 (L): CB 45.191 45.191 43.944 1.247 RESID 45 (L): H 6.549 6.549 8.626 -2.077 RESID 46 (E): N 119.812 119.812 119.755 0.057 RESID 46 (E): HA 4.588 4.588 4.668 -0.080 RESID 46 (E): C 175.422 175.422 175.261 0.161 RESID 46 (E): CA 54.359 54.359 54.525 -0.166 RESID 46 (E): CB 32.256 32.256 31.709 0.547 RESID 46 (E): H 8.389 8.389 8.335 0.054 RESID 47 (E): N 121.908 121.908 121.059 0.849 RESID 47 (E): HA 3.566 3.566 4.431 -0.865 RESID 47 (E): C 177.391 177.391 177.480 -0.089 RESID 47 (E): CA 58.594 58.594 56.782 1.812 RESID 47 (E): CB 29.594 29.594 29.651 -0.057 RESID 47 (E): H 8.737 8.737 8.492 0.245 RESID 48 (G): N 113.495 113.495 110.543 2.952 RESID 48 (G): C 173.946 173.946 174.319 -0.373 RESID 48 (G): CA 45.449 45.449 45.140 0.309 RESID 48 (G): H 9.059 9.059 8.528 0.531 RESID 49 (Q): N 119.986 119.986 122.836 -2.850 RESID 49 (Q): HA 4.213 4.213 4.416 -0.203 RESID 49 (Q): C 175.744 175.744 174.900 0.844 RESID 49 (Q): CA 56.993 56.993 55.257 1.736 RESID 49 (Q): CB 30.552 30.552 29.230 1.322 RESID 49 (Q): H 7.770 7.770 7.635 0.135 RESID 50 (D): N 125.478 125.478 125.838 -0.360 RESID 50 (D): HA 5.243 5.243 4.965 0.278 RESID 50 (D): C 175.914 175.914 175.063 0.851 RESID 50 (D): CA 55.322 55.322 55.333 -0.011 RESID 50 (D): CB 42.636 42.636 42.236 0.400 RESID 50 (D): H 8.608 8.608 8.764 -0.156 RESID 51 (V): N 117.833 117.833 122.965 -5.132 RESID 51 (V): HA 5.161 5.161 4.693 0.468 RESID 51 (V): C 172.980 172.980 173.549 -0.569 RESID 51 (V): CA 59.344 59.344 59.691 -0.347 RESID 51 (V): CB 36.833 36.833 36.101 0.732 RESID 51 (V): H 8.793 8.793 9.028 -0.235 RESID 52 (I): N 123.702 123.702 126.480 -2.778 RESID 52 (I): HA 5.256 5.256 5.261 -0.005 RESID 52 (I): C 174.741 174.741 175.338 -0.597 RESID 52 (I): CA 59.642 59.642 59.688 -0.046 RESID 52 (I): CB 40.775 40.775 39.129 1.646 RESID 52 (I): H 8.990 8.990 9.083 -0.093 RESID 53 (F): N 122.138 122.138 122.311 -0.173 RESID 53 (F): HA 5.226 5.226 5.649 -0.423 RESID 53 (F): C 171.371 171.371 173.238 -1.867 RESID 53 (F): CA 55.794 55.794 55.111 0.683 RESID 53 (F): CB 41.678 41.678 41.599 0.079 RESID 53 (F): H 9.115 9.115 8.069 1.046 RESID 54 (D): N 117.945 117.945 118.045 -0.100 RESID 54 (D): HA 5.175 5.175 4.929 0.246 RESID 54 (D): C 174.476 174.476 174.146 0.330 RESID 54 (D): CA 52.157 52.157 53.775 -1.618 RESID 54 (D): CB 42.689 42.689 45.609 -2.920 RESID 54 (D): H 8.955 8.955 9.165 -0.210 RESID 55 (L): N 122.822 122.822 123.473 -0.651 RESID 55 (L): HA 5.269 5.269 4.806 0.463 RESID 55 (L): C 176.160 176.160 174.490 1.670 RESID 55 (L): CA 54.513 54.513 53.883 0.630 RESID 55 (L): CB 46.096 46.096 44.738 1.358 RESID 55 (L): H 8.539 8.539 8.877 -0.338 RESID 56 (E): N 127.126 127.126 126.007 1.119 RESID 56 (E): HA 4.681 4.681 4.626 0.055 RESID 56 (E): C 174.286 174.286 174.799 -0.513 RESID 56 (E): CA 55.110 55.110 54.605 0.505 RESID 56 (E): CB 33.533 33.533 32.338 1.195 RESID 56 (E): H 9.114 9.114 8.015 1.099 RESID 57 (E): N 123.991 123.991 123.711 0.280 RESID 57 (E): HA 5.305 5.305 4.472 0.833 RESID 57 (E): C 176.141 176.141 176.749 -0.608 RESID 57 (E): CA 55.322 55.322 56.185 -0.863 RESID 57 (E): CB 32.149 32.149 30.732 1.417 RESID 57 (E): H 8.602 8.602 8.736 -0.134 RESID 58 (K): N 123.941 123.941 126.074 -2.133 RESID 58 (K): HA 4.641 4.641 4.573 0.068 RESID 58 (K): C 176.028 176.028 176.662 -0.634 RESID 58 (K): CA 56.049 56.049 55.152 0.897 RESID 58 (K): CB 35.449 35.449 32.795 2.654 RESID 58 (K): H 8.885 8.885 9.159 -0.274 RESID 59 (Q): N 123.860 123.860 117.705 6.155 RESID 59 (Q): HA 3.972 3.972 4.155 -0.183 RESID 59 (Q): C 175.933 175.933 175.266 0.667 RESID 59 (Q): CA 56.819 56.819 56.421 0.398 RESID 59 (Q): CB 27.145 27.145 27.210 -0.065 RESID 59 (Q): H 9.521 9.521 8.151 1.370 RESID 60 (G): N 104.690 104.690 112.672 -7.982 RESID 60 (G): C 173.794 173.794 174.104 -0.310 RESID 60 (G): CA 45.741 45.741 45.161 0.580 RESID 60 (G): H 8.774 8.774 9.223 -0.449 RESID 61 (K): N 121.572 121.572 123.726 -2.154 RESID 61 (K): HA 4.656 4.656 4.644 0.012 RESID 61 (K): C 173.964 173.964 175.174 -1.210 RESID 61 (K): CA 55.087 55.087 55.344 -0.257 RESID 61 (K): CB 35.130 35.130 33.665 1.465 RESID 61 (K): H 7.879 7.879 7.887 -0.008 RESID 62 (A): N 125.544 125.544 124.216 1.328 RESID 62 (A): HA 5.180 5.180 4.680 0.500 RESID 62 (A): C 176.652 176.652 175.200 1.452 RESID 62 (A): CA 51.236 51.236 50.828 0.408 RESID 62 (A): CB 21.184 21.184 20.952 0.232 RESID 62 (A): H 8.371 8.371 8.505 -0.134 RESID 63 (Y): N 121.046 121.046 121.712 -0.666 RESID 63 (Y): HA 5.372 5.372 4.937 0.435 RESID 63 (Y): C 173.851 173.851 173.082 0.769 RESID 63 (Y): CA 56.689 56.689 53.629 3.060 RESID 63 (Y): CB 41.198 41.198 40.016 1.182 RESID 63 (Y): H 9.100 9.100 7.712 1.388 RESID 64 (A): N 122.631 122.631 124.886 -2.255 RESID 64 (A): HA 5.055 5.055 4.678 0.377 RESID 64 (A): C 176.255 176.255 176.232 0.023 RESID 64 (A): CA 51.087 51.087 51.257 -0.170 RESID 64 (A): CB 20.438 20.438 18.994 1.444 RESID 64 (A): H 8.530 8.530 8.480 0.050 RESID 65 (V): N 114.139 114.139 117.983 -3.844 RESID 65 (V): HA 4.736 4.736 4.446 0.290 RESID 65 (V): C 174.892 174.892 174.936 -0.044 RESID 65 (V): CA 59.063 59.063 58.671 0.392 RESID 65 (V): CB 36.195 36.195 35.761 0.434 RESID 65 (V): H 9.166 9.166 8.755 0.411 RESID 66 (N): N 118.454 118.454 119.205 -0.751 RESID 66 (N): HA 4.348 4.348 4.336 0.012 RESID 66 (N): C 175.214 175.214 174.417 0.797 RESID 66 (N): CA 53.183 53.183 53.991 -0.808 RESID 66 (N): CB 36.621 36.621 37.279 -0.658 RESID 66 (N): H 8.869 8.869 8.923 -0.054 RESID 67 (L): N 118.296 118.296 120.390 -2.094 RESID 67 (L): HA 4.503 4.503 4.838 -0.335 RESID 67 (L): C 177.561 177.561 177.516 0.045 RESID 67 (L): CA 56.134 56.134 55.494 0.640 RESID 67 (L): CB 43.221 43.221 42.741 0.480 RESID 67 (L): H 8.499 8.499 7.629 0.870 RESID 68 (R): N 123.530 123.530 123.912 -0.382 RESID 68 (R): HA 4.575 4.575 4.692 -0.117 RESID 68 (R): C 174.703 174.703 173.958 0.745 RESID 68 (R): CA 55.341 55.341 54.382 0.959 RESID 68 (R): CB 34.172 34.172 33.737 0.435 RESID 68 (R): H 9.383 9.383 9.079 0.304 RESID 69 (I): N 120.665 120.665 120.822 -0.157 RESID 69 (I): HA 4.463 4.463 4.413 0.050 RESID 69 (I): C 175.801 175.801 175.542 0.259 RESID 69 (I): CA 60.220 60.220 58.867 1.353 RESID 69 (I): CB 38.005 38.005 38.908 -0.903 RESID 69 (I): H 8.580 8.580 8.399 0.181 N HA C CA CB H RESID 3 (T): -4.023 0.120 -0.837 -0.863 1.605 -0.228 RESID 4 (N): -2.063 -0.330 -0.274 -0.307 -1.069 -0.063 RESID 5 (I): 2.213 -0.313 -0.759 0.561 -2.564 0.569 RESID 6 (V): -1.227 0.657 1.291 -0.138 0.804 -0.461 RESID 7 (G): -0.442 ----- 0.287 0.306 ----- 0.784 RESID 8 (K): -0.453 0.292 0.636 -0.153 0.005 -0.477 RESID 9 (V): -3.648 -0.240 -0.442 0.879 1.427 0.007 RESID 10 (K): 5.662 0.147 -0.527 -0.887 1.534 0.632 RESID 11 (W): -4.270 -0.212 0.339 -0.052 0.966 -0.042 RESID 12 (Y): -0.706 -0.264 -1.198 1.729 0.168 0.345 RESID 13 (N): 0.246 -0.064 -0.300 -0.892 2.340 -0.829 RESID 14 (S): 1.692 0.197 0.388 -0.088 0.222 0.632 RESID 15 (T): 1.471 0.085 0.786 0.848 -0.085 0.012 RESID 16 (K): 0.737 -0.072 -0.231 0.893 0.501 0.345 RESID 17 (N): -3.293 -0.217 -0.886 0.495 -0.784 0.199 RESID 18 (F): -0.758 -0.838 -1.882 0.948 -0.257 -0.012 RESID 19 (G): -0.757 ----- -0.805 0.400 ----- -0.332 RESID 20 (F): -2.850 0.154 0.371 -0.205 0.925 0.370 RESID 21 (I): 3.149 -0.596 0.548 -0.404 -0.429 0.452 RESID 22 (E): 3.759 -0.183 1.393 0.268 -1.455 0.095 RESID 23 (Q): 3.498 0.089 0.092 1.978 1.584 0.671 RESID 24 (D): 1.274 0.223 0.349 -0.705 0.750 -0.206 RESID 25 (N): -1.228 0.002 0.828 0.320 0.273 0.235 RESID 26 (G): 0.042 ----- 0.767 0.762 ----- 0.056 RESID 27 (G): -1.232 ----- -0.888 0.559 ----- 0.069 RESID 28 (K): 0.781 0.000 0.582 -0.168 0.241 -0.052 RESID 29 (D): -0.273 0.211 0.892 0.274 0.450 -0.222 RESID 30 (V): -3.359 -0.235 1.104 1.615 0.635 1.391 RESID 31 (F): 2.835 -0.357 -0.021 4.259 1.368 0.566 RESID 32 (V): 2.969 0.458 -2.892 -1.130 0.031 -0.659 RESID 33 (H): -0.729 -0.693 0.158 2.202 1.690 0.968 RESID 34 (K): 0.520 0.045 -0.943 0.598 1.901 -0.331 RESID 35 (S): 0.629 0.090 1.651 0.717 -2.274 2.199 RESID 36 (A): 2.075 0.398 0.926 0.211 1.079 -0.147 RESID 37 (V): 3.983 -0.251 0.416 0.442 0.095 -0.028 RESID 38 (D): -1.252 0.161 3.449 -0.196 -0.433 0.447 RESID 39 (A): 2.308 0.186 0.792 0.914 -1.190 0.303 RESID 40 (A): -0.202 0.062 -0.181 0.316 -0.678 -0.605 RESID 41 (G): -1.166 ----- 0.710 0.663 ----- -0.397 RESID 42 (L): -2.167 0.328 -0.971 -1.682 1.474 -0.017 RESID 43 (H): -5.374 0.153 -0.061 -1.252 -0.449 0.160 RESID 44 (S): -0.303 -0.493 -0.703 -0.528 -1.840 0.021 RESID 45 (L): -6.186 -0.026 -0.727 -1.184 1.247 -2.077 RESID 46 (E): 0.057 -0.080 0.161 -0.166 0.547 0.054 RESID 47 (E): 0.849 -0.865 -0.089 1.812 -0.057 0.245 RESID 48 (G): 2.952 ----- -0.373 0.309 ----- 0.531 RESID 49 (Q): -2.850 -0.203 0.844 1.736 1.322 0.135 RESID 50 (D): -0.360 0.278 0.851 -0.011 0.400 -0.156 RESID 51 (V): -5.132 0.468 -0.569 -0.347 0.732 -0.235 RESID 52 (I): -2.778 -0.005 -0.597 -0.046 1.646 -0.093 RESID 53 (F): -0.173 -0.423 -1.867 0.683 0.079 1.046 RESID 54 (D): -0.100 0.246 0.330 -1.618 -2.920 -0.210 RESID 55 (L): -0.651 0.463 1.670 0.630 1.358 -0.338 RESID 56 (E): 1.119 0.055 -0.513 0.505 1.195 1.099 RESID 57 (E): 0.280 0.833 -0.608 -0.863 1.417 -0.134 RESID 58 (K): -2.133 0.068 -0.634 0.897 2.654 -0.274 RESID 59 (Q): 6.155 -0.183 0.667 0.398 -0.065 1.370 RESID 60 (G): -7.982 ----- -0.310 0.580 ----- -0.449 RESID 61 (K): -2.154 0.012 -1.210 -0.257 1.465 -0.008 RESID 62 (A): 1.328 0.500 1.452 0.408 0.232 -0.134 RESID 63 (Y): -0.666 0.435 0.769 3.060 1.182 1.388 RESID 64 (A): -2.255 0.377 0.023 -0.170 1.444 0.050 RESID 65 (V): -3.844 0.290 -0.044 0.392 0.434 0.411 RESID 66 (N): -0.751 0.012 0.797 -0.808 -0.658 -0.054 RESID 67 (L): -2.094 -0.335 0.045 0.640 0.480 0.870 RESID 68 (R): -0.382 -0.117 0.745 0.959 0.435 0.304 RESID 69 (I): -0.157 0.050 0.259 1.353 -0.903 0.181 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 67 Average Difference: 0.445 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 61 Average Difference: -0.007 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 68 Average Difference: -0.080 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 68 Average Difference: -0.334 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 61 Average Difference: -0.382 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 67 Average Difference: -0.148 +/- 0.611 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.717 -0.030 RESID 2 (A): C 176.000 176.000 175.137 0.863 RESID 2 (A): CA 52.442 52.442 52.594 -0.152 RESID 2 (A): CB 20.225 20.225 22.091 -1.866 RESID 3 (T): N 110.168 110.168 116.099 -5.931 RESID 3 (T): HA 4.792 4.792 4.861 -0.069 RESID 3 (T): C 173.794 173.794 175.024 -1.230 RESID 3 (T): CA 59.089 59.089 60.104 -1.015 RESID 3 (T): CB 72.498 72.498 70.279 2.219 RESID 3 (T): H 7.956 7.956 8.429 -0.473 RESID 4 (N): N 118.442 118.442 122.638 -4.196 RESID 4 (N): HA 3.871 3.871 4.197 -0.326 RESID 4 (N): C 173.681 173.681 173.873 -0.192 RESID 4 (N): CA 54.082 54.082 54.162 -0.080 RESID 4 (N): CB 36.408 36.408 37.462 -1.054 RESID 4 (N): H 9.386 9.386 9.398 -0.012 RESID 5 (I): N 122.631 122.631 120.297 2.334 RESID 5 (I): HA 3.753 3.753 4.060 -0.307 RESID 5 (I): C 174.173 174.173 174.627 -0.454 RESID 5 (I): CA 60.495 60.495 59.997 0.498 RESID 5 (I): CB 37.366 37.366 39.934 -2.567 RESID 5 (I): H 9.014 9.014 8.468 0.546 RESID 6 (V): N 122.517 122.517 124.115 -1.598 RESID 6 (V): HA 4.754 4.754 4.155 0.599 RESID 6 (V): C 176.823 176.823 175.426 1.397 RESID 6 (V): CA 61.460 61.460 61.349 0.111 RESID 6 (V): CB 32.841 32.841 31.952 0.889 RESID 6 (V): H 7.855 7.855 8.238 -0.383 RESID 7 (G): N 113.132 113.132 113.239 -0.107 RESID 7 (G): C 171.769 171.769 171.563 0.206 RESID 7 (G): CA 45.741 45.741 45.207 0.534 RESID 7 (G): H 9.056 9.056 8.299 0.757 RESID 8 (K): N 120.212 120.212 121.118 -0.906 RESID 8 (K): HA 5.471 5.471 5.340 0.131 RESID 8 (K): C 176.350 176.350 175.972 0.378 RESID 8 (K): CA 54.423 54.423 54.012 0.411 RESID 8 (K): CB 36.780 36.780 36.672 0.108 RESID 8 (K): H 8.562 8.562 9.066 -0.504 RESID 9 (V): N 124.855 124.855 128.096 -3.241 RESID 9 (V): HA 3.593 3.593 3.830 -0.237 RESID 9 (V): C 175.952 175.952 176.080 -0.128 RESID 9 (V): CA 64.862 64.862 63.980 0.882 RESID 9 (V): CB 31.936 31.936 29.995 1.941 RESID 9 (V): H 9.039 9.039 9.092 -0.053 RESID 10 (K): N 134.578 134.578 129.832 4.746 RESID 10 (K): HA 4.361 4.361 4.261 0.100 RESID 10 (K): C 175.933 175.933 176.259 -0.326 RESID 10 (K): CA 58.407 58.407 58.675 -0.268 RESID 10 (K): CB 35.024 35.024 33.881 1.143 RESID 10 (K): H 9.363 9.363 8.512 0.851 RESID 11 (W): N 111.228 111.228 116.203 -4.975 RESID 11 (W): HA 4.632 4.632 4.856 -0.224 RESID 11 (W): C 173.662 173.662 173.562 0.100 RESID 11 (W): CA 56.137 56.137 56.409 -0.272 RESID 11 (W): CB 31.191 31.191 30.646 0.545 RESID 11 (W): H 7.415 7.415 7.774 -0.359 RESID 12 (Y): N 120.416 120.416 122.001 -1.585 RESID 12 (Y): HA 4.304 4.304 4.874 -0.570 RESID 12 (Y): C 172.620 172.620 173.566 -0.946 RESID 12 (Y): CA 59.943 59.943 58.859 1.084 RESID 12 (Y): CB 41.465 41.465 41.623 -0.158 RESID 12 (Y): H 9.060 9.060 8.810 0.250 RESID 13 (N): N 126.878 126.878 126.238 0.640 RESID 13 (N): HA 4.904 4.904 5.067 -0.163 RESID 13 (N): C 174.589 174.589 175.371 -0.782 RESID 13 (N): CA 51.608 51.608 52.488 -0.880 RESID 13 (N): CB 40.613 40.613 40.206 0.407 RESID 13 (N): H 7.864 7.864 8.695 -0.831 RESID 14 (S): N 121.333 121.333 120.989 0.344 RESID 14 (S): HA 4.133 4.133 3.927 0.206 RESID 14 (S): C 175.517 175.517 175.422 0.095 RESID 14 (S): CA 61.034 61.034 61.536 -0.502 RESID 14 (S): CB 63.396 63.396 62.736 0.660 RESID 14 (S): H 9.006 9.006 8.879 0.127 RESID 15 (T): N 116.728 116.728 117.418 -0.690 RESID 15 (T): HA 4.212 4.212 4.170 0.042 RESID 15 (T): C 175.763 175.763 174.969 0.794 RESID 15 (T): CA 65.480 65.480 64.860 0.620 RESID 15 (T): CB 68.613 68.613 68.703 -0.090 RESID 15 (T): H 8.154 8.154 8.131 0.023 RESID 16 (K): N 119.073 119.073 118.224 0.849 RESID 16 (K): HA 4.260 4.260 4.538 -0.278 RESID 16 (K): C 175.839 175.839 175.730 0.109 RESID 16 (K): CA 56.733 56.733 55.984 0.749 RESID 16 (K): CB 33.427 33.427 33.490 -0.064 RESID 16 (K): H 7.565 7.565 7.447 0.118 RESID 17 (N): N 110.790 110.790 113.965 -3.175 RESID 17 (N): HA 4.056 4.056 4.219 -0.163 RESID 17 (N): C 172.507 172.507 173.623 -1.116 RESID 17 (N): CA 54.765 54.765 54.142 0.623 RESID 17 (N): CB 36.993 36.993 37.561 -0.568 RESID 17 (N): H 7.891 7.891 7.444 0.447 RESID 18 (F): N 111.403 111.403 114.849 -3.446 RESID 18 (F): HA 5.122 5.122 5.806 -0.684 RESID 18 (F): C 172.109 172.109 174.771 -2.662 RESID 18 (F): CA 56.736 56.736 56.734 0.002 RESID 18 (F): CB 41.944 41.944 44.152 -2.208 RESID 18 (F): H 7.145 7.145 7.304 -0.159 RESID 19 (G): N 105.679 105.679 106.183 -0.504 RESID 19 (G): C 170.671 170.671 171.652 -0.981 RESID 19 (G): CA 45.354 45.354 45.193 0.161 RESID 19 (G): H 8.344 8.344 8.209 0.135 RESID 20 (F): N 114.385 114.385 117.194 -2.809 RESID 20 (F): HA 5.348 5.348 5.107 0.241 RESID 20 (F): C 174.684 174.684 174.083 0.601 RESID 20 (F): CA 56.692 56.692 56.813 -0.121 RESID 20 (F): CB 45.138 45.138 44.425 0.713 RESID 20 (F): H 7.938 7.938 7.951 -0.013 RESID 21 (I): N 122.983 122.983 119.491 3.492 RESID 21 (I): HA 4.234 4.234 4.938 -0.704 RESID 21 (I): C 174.362 174.362 173.720 0.642 RESID 21 (I): CA 59.963 59.963 60.553 -0.590 RESID 21 (I): CB 41.465 41.465 42.012 -0.547 RESID 21 (I): H 9.512 9.512 9.153 0.359 RESID 22 (E): N 126.299 126.299 123.424 2.875 RESID 22 (E): HA 4.866 4.866 5.412 -0.546 RESID 22 (E): C 176.463 176.463 175.839 0.624 RESID 22 (E): CA 54.637 54.637 53.743 0.894 RESID 22 (E): CB 32.256 32.256 33.921 -1.665 RESID 22 (E): H 9.188 9.188 9.115 0.073 RESID 23 (Q): N 125.044 125.044 122.574 2.470 RESID 23 (Q): HA 4.603 4.603 4.607 -0.004 RESID 23 (Q): C 176.463 176.463 176.141 0.322 RESID 23 (Q): CA 57.010 57.010 55.128 1.882 RESID 23 (Q): CB 31.723 31.723 29.853 1.870 RESID 23 (Q): H 9.368 9.368 8.609 0.759 RESID 24 (D): N 123.911 123.911 123.237 0.674 RESID 24 (D): HA 4.589 4.589 4.363 0.226 RESID 24 (D): C 177.069 177.069 176.524 0.545 RESID 24 (D): CA 55.920 55.920 56.290 -0.370 RESID 24 (D): CB 41.566 41.566 40.880 0.686 RESID 24 (D): H 8.812 8.812 9.088 -0.276 RESID 25 (N): N 114.649 114.649 115.126 -0.477 RESID 25 (N): HA 4.622 4.622 4.656 -0.034 RESID 25 (N): C 176.236 176.236 175.542 0.694 RESID 25 (N): CA 53.460 53.460 53.247 0.213 RESID 25 (N): CB 38.978 38.978 38.326 0.652 RESID 25 (N): H 8.387 8.387 7.958 0.429 RESID 26 (G): N 107.807 107.807 107.752 0.055 RESID 26 (G): C 175.119 175.119 174.573 0.546 RESID 26 (G): CA 45.718 45.718 45.565 0.153 RESID 26 (G): H 8.136 8.136 8.142 -0.006 RESID 27 (G): N 106.991 106.991 108.927 -1.936 RESID 27 (G): C 173.340 173.340 173.493 -0.153 RESID 27 (G): CA 44.802 44.802 44.329 0.473 RESID 27 (G): H 8.028 8.028 7.714 0.314 RESID 28 (K): N 120.252 120.252 120.070 0.182 RESID 28 (K): HA 4.283 4.283 4.497 -0.214 RESID 28 (K): C 176.160 176.160 175.477 0.683 RESID 28 (K): CA 56.435 56.435 56.262 0.173 RESID 28 (K): CB 33.640 33.640 33.282 0.357 RESID 28 (K): H 8.279 8.279 8.285 -0.006 RESID 29 (D): N 121.058 121.058 121.924 -0.866 RESID 29 (D): HA 4.979 4.979 5.458 -0.479 RESID 29 (D): C 176.463 176.463 175.463 1.000 RESID 29 (D): CA 55.066 55.066 54.268 0.798 RESID 29 (D): CB 41.305 41.305 42.542 -1.237 RESID 29 (D): H 8.398 8.398 8.415 -0.017 RESID 30 (V): N 121.758 121.758 123.637 -1.879 RESID 30 (V): HA 4.283 4.283 4.489 -0.206 RESID 30 (V): C 174.703 174.703 173.437 1.266 RESID 30 (V): CA 61.504 61.504 60.276 1.228 RESID 30 (V): CB 34.811 34.811 35.381 -0.570 RESID 30 (V): H 9.188 9.188 8.619 0.569 RESID 31 (F): N 129.568 129.568 125.261 4.307 RESID 31 (F): HA 4.131 4.131 4.270 -0.139 RESID 31 (F): C 173.226 173.226 173.141 0.085 RESID 31 (F): CA 58.774 58.774 54.516 4.258 RESID 31 (F): CB 40.773 40.773 39.215 1.558 RESID 31 (F): H 8.631 8.631 8.013 0.618 RESID 32 (V): N 123.423 123.423 120.468 2.955 RESID 32 (V): HA 4.720 4.720 4.224 0.496 RESID 32 (V): C 171.277 171.277 174.085 -2.808 RESID 32 (V): CA 58.953 58.953 60.193 -1.240 RESID 32 (V): CB 34.704 34.704 34.696 0.008 RESID 32 (V): H 7.923 7.923 8.408 -0.485 RESID 33 (H): N 127.520 127.520 127.852 -0.332 RESID 33 (H): HA 4.878 4.878 5.116 -0.238 RESID 33 (H): C 176.047 176.047 175.678 0.369 RESID 33 (H): CA 56.412 56.412 53.889 2.523 RESID 33 (H): CB 34.811 34.811 32.778 2.033 RESID 33 (H): H 9.433 9.433 8.282 1.151 RESID 34 (K): N 126.435 126.435 126.160 0.275 RESID 34 (K): HA 3.971 3.971 3.856 0.115 RESID 34 (K): C 176.899 176.899 177.609 -0.710 RESID 34 (K): CA 59.599 59.599 58.820 0.779 RESID 34 (K): CB 34.119 34.119 32.106 2.013 RESID 34 (K): H 7.636 7.636 7.455 0.181 RESID 35 (S): N 115.715 115.715 114.923 0.792 RESID 35 (S): HA 4.296 4.296 4.080 0.215 RESID 35 (S): C 177.883 177.883 176.156 1.727 RESID 35 (S): CA 61.904 61.904 60.936 0.968 RESID 35 (S): CB 60.694 60.694 62.663 -1.969 RESID 35 (S): H 9.826 9.826 7.384 2.442 RESID 36 (A): N 125.372 125.372 123.029 2.343 RESID 36 (A): HA 4.474 4.474 4.102 0.372 RESID 36 (A): C 180.060 180.060 179.196 0.864 RESID 36 (A): CA 54.875 54.875 54.682 0.193 RESID 36 (A): CB 19.480 19.480 18.506 0.973 RESID 36 (A): H 7.894 7.894 7.627 0.267 RESID 37 (V): N 123.658 123.658 118.484 5.174 RESID 37 (V): HA 3.231 3.231 3.523 -0.292 RESID 37 (V): C 177.788 177.788 177.333 0.455 RESID 37 (V): CA 67.299 67.299 66.973 0.326 RESID 37 (V): CB 31.723 31.723 31.686 0.037 RESID 37 (V): H 7.375 7.375 7.394 -0.019 RESID 38 (D): N 119.153 119.153 120.022 -0.869 RESID 38 (D): HA 4.455 4.455 4.294 0.161 RESID 38 (D): C 181.139 181.139 177.567 3.572 RESID 38 (D): CA 57.034 57.034 57.066 -0.032 RESID 38 (D): CB 40.347 40.347 40.838 -0.491 RESID 38 (D): H 9.013 9.013 8.382 0.631 RESID 39 (A): N 122.566 122.566 119.711 2.855 RESID 39 (A): HA 4.209 4.209 4.020 0.189 RESID 39 (A): C 178.545 178.545 177.998 0.547 RESID 39 (A): CA 54.958 54.958 54.331 0.627 RESID 39 (A): CB 17.990 17.990 19.060 -1.070 RESID 39 (A): H 7.950 7.950 7.644 0.306 RESID 40 (A): N 118.104 118.104 118.716 -0.612 RESID 40 (A): HA 4.531 4.531 4.357 0.174 RESID 40 (A): C 177.523 177.523 177.777 -0.254 RESID 40 (A): CA 52.177 52.177 51.962 0.215 RESID 40 (A): CB 19.853 19.853 20.686 -0.833 RESID 40 (A): H 7.261 7.261 7.214 0.047 RESID 41 (G): N 107.328 107.328 108.347 -1.019 RESID 41 (G): C 174.362 174.362 173.469 0.893 RESID 41 (G): CA 45.743 45.743 45.123 0.620 RESID 41 (G): H 8.067 8.067 8.442 -0.375 RESID 42 (L): N 118.370 118.370 120.489 -2.119 RESID 42 (L): HA 4.498 4.498 4.370 0.128 RESID 42 (L): C 176.766 176.766 176.343 0.423 RESID 42 (L): CA 53.440 53.440 55.073 -1.633 RESID 42 (L): CB 43.807 43.807 42.460 1.347 RESID 42 (L): H 7.326 7.326 7.434 -0.108 RESID 43 (H): N 117.293 117.293 124.547 -7.254 RESID 43 (H): HA 4.556 4.556 4.701 -0.145 RESID 43 (H): C 174.457 174.457 174.947 -0.490 RESID 43 (H): CA 57.054 57.054 56.286 0.768 RESID 43 (H): CB 29.860 29.860 30.504 -0.644 RESID 43 (H): H 8.920 8.920 8.638 0.282 RESID 44 (S): N 110.393 110.393 116.432 -6.039 RESID 44 (S): HA 4.063 4.063 4.715 -0.652 RESID 44 (S): C 171.920 171.920 173.354 -1.434 RESID 44 (S): CA 57.034 57.034 57.868 -0.834 RESID 44 (S): CB 63.981 63.981 62.968 1.013 RESID 44 (S): H 7.644 7.644 8.012 -0.368 RESID 45 (L): N 117.296 117.296 125.557 -8.261 RESID 45 (L): HA 4.593 4.593 4.505 0.088 RESID 45 (L): C 174.760 174.760 175.354 -0.594 RESID 45 (L): CA 53.546 53.546 54.401 -0.855 RESID 45 (L): CB 45.191 45.191 43.049 2.142 RESID 45 (L): H 6.549 6.549 7.724 -1.175 RESID 46 (E): N 119.812 119.812 120.743 -0.931 RESID 46 (E): HA 4.588 4.588 4.620 -0.032 RESID 46 (E): C 175.422 175.422 175.148 0.274 RESID 46 (E): CA 54.359 54.359 54.519 -0.160 RESID 46 (E): CB 32.256 32.256 32.397 -0.141 RESID 46 (E): H 8.389 8.389 8.294 0.095 RESID 47 (E): N 121.908 121.908 122.676 -0.768 RESID 47 (E): HA 3.566 3.566 4.368 -0.802 RESID 47 (E): C 177.391 177.391 177.559 -0.168 RESID 47 (E): CA 58.594 58.594 56.653 1.941 RESID 47 (E): CB 29.594 29.594 29.438 0.156 RESID 47 (E): H 8.737 8.737 8.486 0.251 RESID 48 (G): N 113.495 113.495 112.330 1.165 RESID 48 (G): C 173.946 173.946 174.488 -0.542 RESID 48 (G): CA 45.449 45.449 45.183 0.266 RESID 48 (G): H 9.059 9.059 8.500 0.559 RESID 49 (Q): N 119.986 119.986 121.821 -1.835 RESID 49 (Q): HA 4.213 4.213 4.322 -0.109 RESID 49 (Q): C 175.744 175.744 175.235 0.509 RESID 49 (Q): CA 56.993 56.993 56.019 0.974 RESID 49 (Q): CB 30.552 30.552 29.304 1.248 RESID 49 (Q): H 7.770 7.770 7.653 0.117 RESID 50 (D): N 125.478 125.478 124.280 1.198 RESID 50 (D): HA 5.243 5.243 5.106 0.137 RESID 50 (D): C 175.914 175.914 175.292 0.622 RESID 50 (D): CA 55.322 55.322 55.133 0.189 RESID 50 (D): CB 42.636 42.636 42.645 -0.009 RESID 50 (D): H 8.608 8.608 8.617 -0.009 RESID 51 (V): N 117.833 117.833 123.106 -5.273 RESID 51 (V): HA 5.161 5.161 4.758 0.403 RESID 51 (V): C 172.980 172.980 173.507 -0.527 RESID 51 (V): CA 59.344 59.344 59.729 -0.385 RESID 51 (V): CB 36.833 36.833 36.150 0.683 RESID 51 (V): H 8.793 8.793 9.201 -0.408 RESID 52 (I): N 123.702 123.702 126.834 -3.132 RESID 52 (I): HA 5.256 5.256 5.211 0.045 RESID 52 (I): C 174.741 174.741 175.403 -0.662 RESID 52 (I): CA 59.642 59.642 59.775 -0.133 RESID 52 (I): CB 40.775 40.775 38.809 1.966 RESID 52 (I): H 8.990 8.990 9.105 -0.115 RESID 53 (F): N 122.138 122.138 122.559 -0.421 RESID 53 (F): HA 5.226 5.226 5.801 -0.575 RESID 53 (F): C 171.371 171.371 173.448 -2.077 RESID 53 (F): CA 55.794 55.794 55.032 0.761 RESID 53 (F): CB 41.678 41.678 41.629 0.049 RESID 53 (F): H 9.115 9.115 8.071 1.044 RESID 54 (D): N 117.945 117.945 118.371 -0.426 RESID 54 (D): HA 5.175 5.175 5.630 -0.455 RESID 54 (D): C 174.476 174.476 174.588 -0.112 RESID 54 (D): CA 52.157 52.157 53.230 -1.073 RESID 54 (D): CB 42.689 42.689 45.370 -2.681 RESID 54 (D): H 8.955 8.955 9.205 -0.250 RESID 55 (L): N 122.822 122.822 122.020 0.802 RESID 55 (L): HA 5.269 5.269 4.794 0.475 RESID 55 (L): C 176.160 176.160 174.560 1.600 RESID 55 (L): CA 54.513 54.513 53.703 0.810 RESID 55 (L): CB 46.096 46.096 45.943 0.153 RESID 55 (L): H 8.539 8.539 8.518 0.021 RESID 56 (E): N 127.126 127.126 124.622 2.504 RESID 56 (E): HA 4.681 4.681 4.535 0.146 RESID 56 (E): C 174.286 174.286 174.402 -0.116 RESID 56 (E): CA 55.110 55.110 54.098 1.012 RESID 56 (E): CB 33.533 33.533 33.318 0.215 RESID 56 (E): H 9.114 9.114 7.944 1.170 RESID 57 (E): N 123.991 123.991 123.376 0.615 RESID 57 (E): HA 5.305 5.305 4.576 0.729 RESID 57 (E): C 176.141 176.141 176.202 -0.061 RESID 57 (E): CA 55.322 55.322 55.223 0.099 RESID 57 (E): CB 32.149 32.149 31.234 0.915 RESID 57 (E): H 8.602 8.602 8.462 0.140 RESID 58 (K): N 123.941 123.941 124.328 -0.387 RESID 58 (K): HA 4.641 4.641 4.502 0.139 RESID 58 (K): C 176.028 176.028 176.650 -0.622 RESID 58 (K): CA 56.049 56.049 55.362 0.687 RESID 58 (K): CB 35.449 35.449 32.293 3.156 RESID 58 (K): H 8.885 8.885 8.959 -0.074 RESID 59 (Q): N 123.860 123.860 114.928 8.932 RESID 59 (Q): HA 3.972 3.972 4.095 -0.123 RESID 59 (Q): C 175.933 175.933 175.353 0.580 RESID 59 (Q): CA 56.819 56.819 56.813 0.006 RESID 59 (Q): CB 27.145 27.145 27.040 0.105 RESID 59 (Q): H 9.521 9.521 8.565 0.956 RESID 60 (G): N 104.690 104.690 102.304 2.386 RESID 60 (G): C 173.794 173.794 173.550 0.244 RESID 60 (G): CA 45.741 45.741 45.352 0.389 RESID 60 (G): H 8.774 8.774 8.071 0.703 RESID 61 (K): N 121.572 121.572 122.600 -1.028 RESID 61 (K): HA 4.656 4.656 4.828 -0.172 RESID 61 (K): C 173.964 173.964 174.892 -0.928 RESID 61 (K): CA 55.087 55.087 55.069 0.018 RESID 61 (K): CB 35.130 35.130 34.708 0.422 RESID 61 (K): H 7.879 7.879 8.065 -0.186 RESID 62 (A): N 125.544 125.544 122.366 3.178 RESID 62 (A): HA 5.180 5.180 4.599 0.581 RESID 62 (A): C 176.652 176.652 174.568 2.084 RESID 62 (A): CA 51.236 51.236 51.009 0.227 RESID 62 (A): CB 21.184 21.184 20.915 0.269 RESID 62 (A): H 8.371 8.371 8.406 -0.035 RESID 63 (Y): N 121.046 121.046 121.166 -0.120 RESID 63 (Y): HA 5.372 5.372 5.080 0.292 RESID 63 (Y): C 173.851 173.851 173.624 0.227 RESID 63 (Y): CA 56.689 56.689 53.965 2.724 RESID 63 (Y): CB 41.198 41.198 40.324 0.874 RESID 63 (Y): H 9.100 9.100 7.722 1.378 RESID 64 (A): N 122.631 122.631 126.335 -3.704 RESID 64 (A): HA 5.055 5.055 4.928 0.127 RESID 64 (A): C 176.255 176.255 176.457 -0.202 RESID 64 (A): CA 51.087 51.087 51.149 -0.062 RESID 64 (A): CB 20.438 20.438 19.087 1.351 RESID 64 (A): H 8.530 8.530 8.609 -0.079 RESID 65 (V): N 114.139 114.139 117.758 -3.619 RESID 65 (V): HA 4.736 4.736 4.582 0.154 RESID 65 (V): C 174.892 174.892 174.889 0.003 RESID 65 (V): CA 59.063 59.063 59.236 -0.173 RESID 65 (V): CB 36.195 36.195 35.724 0.471 RESID 65 (V): H 9.166 9.166 8.944 0.222 RESID 66 (N): N 118.454 118.454 116.194 2.260 RESID 66 (N): HA 4.348 4.348 4.400 -0.052 RESID 66 (N): C 175.214 175.214 174.115 1.099 RESID 66 (N): CA 53.183 53.183 54.141 -0.958 RESID 66 (N): CB 36.621 36.621 36.003 0.618 RESID 66 (N): H 8.869 8.869 8.784 0.085 RESID 67 (L): N 118.296 118.296 119.683 -1.387 RESID 67 (L): HA 4.503 4.503 4.843 -0.340 RESID 67 (L): C 177.561 177.561 177.129 0.432 RESID 67 (L): CA 56.134 56.134 54.784 1.350 RESID 67 (L): CB 43.221 43.221 42.497 0.724 RESID 67 (L): H 8.499 8.499 7.991 0.508 RESID 68 (R): N 123.530 123.530 125.007 -1.477 RESID 68 (R): HA 4.575 4.575 4.625 -0.050 RESID 68 (R): C 174.703 174.703 174.283 0.420 RESID 68 (R): CA 55.341 55.341 54.894 0.447 RESID 68 (R): CB 34.172 34.172 34.672 -0.500 RESID 68 (R): H 9.383 9.383 8.947 0.436 RESID 69 (I): N 120.665 120.665 121.875 -1.210 RESID 69 (I): HA 4.463 4.463 4.622 -0.159 RESID 69 (I): C 175.801 175.801 175.937 -0.136 RESID 69 (I): CA 60.220 60.220 58.894 1.327 RESID 69 (I): CB 38.005 38.005 38.211 -0.205 RESID 69 (I): H 8.580 8.580 8.456 0.124 N HA C CA CB H RESID 3 (T): -5.931 -0.069 -1.230 -1.015 2.219 -0.473 RESID 4 (N): -4.196 -0.326 -0.192 -0.080 -1.054 -0.012 RESID 5 (I): 2.334 -0.307 -0.454 0.498 -2.567 0.546 RESID 6 (V): -1.598 0.599 1.397 0.111 0.889 -0.383 RESID 7 (G): -0.107 ----- 0.206 0.534 ----- 0.757 RESID 8 (K): -0.906 0.131 0.378 0.411 0.108 -0.504 RESID 9 (V): -3.241 -0.237 -0.128 0.882 1.941 -0.053 RESID 10 (K): 4.746 0.100 -0.326 -0.268 1.143 0.851 RESID 11 (W): -4.975 -0.224 0.100 -0.272 0.545 -0.359 RESID 12 (Y): -1.585 -0.570 -0.946 1.084 -0.158 0.250 RESID 13 (N): 0.640 -0.163 -0.782 -0.880 0.407 -0.831 RESID 14 (S): 0.344 0.206 0.095 -0.502 0.660 0.127 RESID 15 (T): -0.690 0.042 0.794 0.620 -0.090 0.023 RESID 16 (K): 0.849 -0.278 0.109 0.749 -0.064 0.118 RESID 17 (N): -3.175 -0.163 -1.116 0.623 -0.568 0.447 RESID 18 (F): -3.446 -0.684 -2.662 0.002 -2.208 -0.159 RESID 19 (G): -0.504 ----- -0.981 0.161 ----- 0.135 RESID 20 (F): -2.809 0.241 0.601 -0.121 0.713 -0.013 RESID 21 (I): 3.492 -0.704 0.642 -0.590 -0.547 0.359 RESID 22 (E): 2.875 -0.546 0.624 0.894 -1.665 0.073 RESID 23 (Q): 2.470 -0.004 0.322 1.882 1.870 0.759 RESID 24 (D): 0.674 0.226 0.545 -0.370 0.686 -0.276 RESID 25 (N): -0.477 -0.034 0.694 0.213 0.652 0.429 RESID 26 (G): 0.055 ----- 0.546 0.153 ----- -0.006 RESID 27 (G): -1.936 ----- -0.153 0.473 ----- 0.314 RESID 28 (K): 0.182 -0.214 0.683 0.173 0.357 -0.006 RESID 29 (D): -0.866 -0.479 1.000 0.798 -1.237 -0.017 RESID 30 (V): -1.879 -0.206 1.266 1.228 -0.570 0.569 RESID 31 (F): 4.307 -0.139 0.085 4.258 1.558 0.618 RESID 32 (V): 2.955 0.496 -2.808 -1.240 0.008 -0.485 RESID 33 (H): -0.332 -0.238 0.369 2.523 2.033 1.151 RESID 34 (K): 0.275 0.115 -0.710 0.779 2.013 0.181 RESID 35 (S): 0.792 0.215 1.727 0.968 -1.969 2.442 RESID 36 (A): 2.343 0.372 0.864 0.193 0.973 0.267 RESID 37 (V): 5.174 -0.292 0.455 0.326 0.037 -0.019 RESID 38 (D): -0.869 0.161 3.572 -0.032 -0.491 0.631 RESID 39 (A): 2.855 0.189 0.547 0.627 -1.070 0.306 RESID 40 (A): -0.612 0.174 -0.254 0.215 -0.833 0.047 RESID 41 (G): -1.019 ----- 0.893 0.620 ----- -0.375 RESID 42 (L): -2.119 0.128 0.423 -1.633 1.347 -0.108 RESID 43 (H): -7.254 -0.145 -0.490 0.768 -0.644 0.282 RESID 44 (S): -6.039 -0.652 -1.434 -0.834 1.013 -0.368 RESID 45 (L): -8.261 0.088 -0.594 -0.855 2.142 -1.175 RESID 46 (E): -0.931 -0.032 0.274 -0.160 -0.141 0.095 RESID 47 (E): -0.768 -0.802 -0.168 1.941 0.156 0.251 RESID 48 (G): 1.165 ----- -0.542 0.266 ----- 0.559 RESID 49 (Q): -1.835 -0.109 0.509 0.974 1.248 0.117 RESID 50 (D): 1.198 0.137 0.622 0.189 -0.009 -0.009 RESID 51 (V): -5.273 0.403 -0.527 -0.385 0.683 -0.408 RESID 52 (I): -3.132 0.045 -0.662 -0.133 1.966 -0.115 RESID 53 (F): -0.421 -0.575 -2.077 0.761 0.049 1.044 RESID 54 (D): -0.426 -0.455 -0.112 -1.073 -2.681 -0.250 RESID 55 (L): 0.802 0.475 1.600 0.810 0.153 0.021 RESID 56 (E): 2.504 0.146 -0.116 1.012 0.215 1.170 RESID 57 (E): 0.615 0.729 -0.061 0.099 0.915 0.140 RESID 58 (K): -0.387 0.139 -0.622 0.687 3.156 -0.074 RESID 59 (Q): 8.932 -0.123 0.580 0.006 0.105 0.956 RESID 60 (G): 2.386 ----- 0.244 0.389 ----- 0.703 RESID 61 (K): -1.028 -0.172 -0.928 0.018 0.422 -0.186 RESID 62 (A): 3.178 0.581 2.084 0.227 0.269 -0.035 RESID 63 (Y): -0.120 0.292 0.227 2.724 0.874 1.378 RESID 64 (A): -3.704 0.127 -0.202 -0.062 1.351 -0.079 RESID 65 (V): -3.619 0.154 0.003 -0.173 0.471 0.222 RESID 66 (N): 2.260 -0.052 1.099 -0.958 0.618 0.085 RESID 67 (L): -1.387 -0.340 0.432 1.350 0.724 0.508 RESID 68 (R): -1.477 -0.050 0.420 0.447 -0.500 0.436 RESID 69 (I): -1.210 -0.159 -0.136 1.327 -0.205 0.124 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 67 Average Difference: 0.450 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 61 Average Difference: 0.047 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 68 Average Difference: -0.095 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 68 Average Difference: -0.356 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 61 Average Difference: -0.255 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 67 Average Difference: -0.190 +/- 0.545 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.993 -0.306 RESID 2 (A): C 176.000 176.000 174.936 1.064 RESID 2 (A): CA 52.442 52.442 51.568 0.874 RESID 2 (A): CB 20.225 20.225 21.947 -1.722 RESID 3 (T): N 110.168 110.168 112.581 -2.413 RESID 3 (T): HA 4.792 4.792 5.071 -0.279 RESID 3 (T): C 173.794 173.794 174.527 -0.733 RESID 3 (T): CA 59.089 59.089 60.131 -1.042 RESID 3 (T): CB 72.498 72.498 71.582 0.916 RESID 3 (T): H 7.956 7.956 7.984 -0.028 RESID 4 (N): N 118.442 118.442 117.620 0.822 RESID 4 (N): HA 3.871 3.871 4.209 -0.338 RESID 4 (N): C 173.681 173.681 174.807 -1.126 RESID 4 (N): CA 54.082 54.082 54.489 -0.407 RESID 4 (N): CB 36.408 36.408 37.681 -1.273 RESID 4 (N): H 9.386 9.386 9.255 0.131 RESID 5 (I): N 122.631 122.631 116.805 5.826 RESID 5 (I): HA 3.753 3.753 3.843 -0.090 RESID 5 (I): C 174.173 174.173 174.738 -0.565 RESID 5 (I): CA 60.495 60.495 61.498 -1.003 RESID 5 (I): CB 37.366 37.366 38.567 -1.201 RESID 5 (I): H 9.014 9.014 7.970 1.044 RESID 6 (V): N 122.517 122.517 123.510 -0.993 RESID 6 (V): HA 4.754 4.754 4.307 0.447 RESID 6 (V): C 176.823 176.823 175.628 1.195 RESID 6 (V): CA 61.460 61.460 61.168 0.292 RESID 6 (V): CB 32.841 32.841 33.010 -0.169 RESID 6 (V): H 7.855 7.855 8.097 -0.242 RESID 7 (G): N 113.132 113.132 112.892 0.240 RESID 7 (G): C 171.769 171.769 171.246 0.523 RESID 7 (G): CA 45.741 45.741 45.721 0.020 RESID 7 (G): H 9.056 9.056 8.336 0.720 RESID 8 (K): N 120.212 120.212 120.759 -0.547 RESID 8 (K): HA 5.471 5.471 5.374 0.097 RESID 8 (K): C 176.350 176.350 176.101 0.249 RESID 8 (K): CA 54.423 54.423 54.002 0.421 RESID 8 (K): CB 36.780 36.780 36.397 0.383 RESID 8 (K): H 8.562 8.562 8.949 -0.387 RESID 9 (V): N 124.855 124.855 127.845 -2.990 RESID 9 (V): HA 3.593 3.593 3.868 -0.275 RESID 9 (V): C 175.952 175.952 176.367 -0.415 RESID 9 (V): CA 64.862 64.862 63.667 1.195 RESID 9 (V): CB 31.936 31.936 30.130 1.806 RESID 9 (V): H 9.039 9.039 9.120 -0.081 RESID 10 (K): N 134.578 134.578 130.256 4.322 RESID 10 (K): HA 4.361 4.361 4.249 0.112 RESID 10 (K): C 175.933 175.933 176.257 -0.324 RESID 10 (K): CA 58.407 58.407 58.932 -0.525 RESID 10 (K): CB 35.024 35.024 33.633 1.391 RESID 10 (K): H 9.363 9.363 8.605 0.758 RESID 11 (W): N 111.228 111.228 114.745 -3.517 RESID 11 (W): HA 4.632 4.632 4.883 -0.251 RESID 11 (W): C 173.662 173.662 173.541 0.121 RESID 11 (W): CA 56.137 56.137 55.979 0.158 RESID 11 (W): CB 31.191 31.191 31.363 -0.172 RESID 11 (W): H 7.415 7.415 7.836 -0.421 RESID 12 (Y): N 120.416 120.416 121.858 -1.442 RESID 12 (Y): HA 4.304 4.304 4.920 -0.616 RESID 12 (Y): C 172.620 172.620 173.785 -1.165 RESID 12 (Y): CA 59.943 59.943 58.367 1.576 RESID 12 (Y): CB 41.465 41.465 41.308 0.157 RESID 12 (Y): H 9.060 9.060 8.857 0.203 RESID 13 (N): N 126.878 126.878 125.614 1.264 RESID 13 (N): HA 4.904 4.904 5.020 -0.116 RESID 13 (N): C 174.589 174.589 174.493 0.096 RESID 13 (N): CA 51.608 51.608 52.508 -0.900 RESID 13 (N): CB 40.613 40.613 40.399 0.214 RESID 13 (N): H 7.864 7.864 8.894 -1.030 RESID 14 (S): N 121.333 121.333 121.180 0.153 RESID 14 (S): HA 4.133 4.133 4.220 -0.087 RESID 14 (S): C 175.517 175.517 175.171 0.346 RESID 14 (S): CA 61.034 61.034 60.769 0.265 RESID 14 (S): CB 63.396 63.396 63.100 0.296 RESID 14 (S): H 9.006 9.006 9.042 -0.036 RESID 15 (T): N 116.728 116.728 116.720 0.008 RESID 15 (T): HA 4.212 4.212 4.163 0.049 RESID 15 (T): C 175.763 175.763 175.516 0.247 RESID 15 (T): CA 65.480 65.480 64.589 0.891 RESID 15 (T): CB 68.613 68.613 68.927 -0.313 RESID 15 (T): H 8.154 8.154 7.928 0.226 RESID 16 (K): N 119.073 119.073 118.473 0.600 RESID 16 (K): HA 4.260 4.260 4.351 -0.091 RESID 16 (K): C 175.839 175.839 176.168 -0.329 RESID 16 (K): CA 56.733 56.733 56.438 0.295 RESID 16 (K): CB 33.427 33.427 33.319 0.108 RESID 16 (K): H 7.565 7.565 8.662 -1.097 RESID 17 (N): N 110.790 110.790 113.593 -2.803 RESID 17 (N): HA 4.056 4.056 4.066 -0.010 RESID 17 (N): C 172.507 172.507 173.366 -0.859 RESID 17 (N): CA 54.765 54.765 53.813 0.952 RESID 17 (N): CB 36.993 36.993 37.026 -0.033 RESID 17 (N): H 7.891 7.891 7.769 0.122 RESID 18 (F): N 111.403 111.403 114.329 -2.926 RESID 18 (F): HA 5.122 5.122 5.262 -0.140 RESID 18 (F): C 172.109 172.109 175.086 -2.977 RESID 18 (F): CA 56.736 56.736 56.340 0.396 RESID 18 (F): CB 41.944 41.944 42.377 -0.432 RESID 18 (F): H 7.145 7.145 7.032 0.113 RESID 19 (G): N 105.679 105.679 106.148 -0.469 RESID 19 (G): C 170.671 170.671 171.598 -0.927 RESID 19 (G): CA 45.354 45.354 45.077 0.277 RESID 19 (G): H 8.344 8.344 7.767 0.577 RESID 20 (F): N 114.385 114.385 117.319 -2.934 RESID 20 (F): HA 5.348 5.348 5.179 0.169 RESID 20 (F): C 174.684 174.684 174.309 0.375 RESID 20 (F): CA 56.692 56.692 56.813 -0.121 RESID 20 (F): CB 45.138 45.138 44.442 0.696 RESID 20 (F): H 7.938 7.938 7.831 0.107 RESID 21 (I): N 122.983 122.983 119.411 3.572 RESID 21 (I): HA 4.234 4.234 4.970 -0.736 RESID 21 (I): C 174.362 174.362 173.797 0.565 RESID 21 (I): CA 59.963 59.963 60.641 -0.678 RESID 21 (I): CB 41.465 41.465 41.930 -0.465 RESID 21 (I): H 9.512 9.512 8.831 0.681 RESID 22 (E): N 126.299 126.299 123.475 2.824 RESID 22 (E): HA 4.866 4.866 5.049 -0.183 RESID 22 (E): C 176.463 176.463 174.892 1.571 RESID 22 (E): CA 54.637 54.637 54.507 0.130 RESID 22 (E): CB 32.256 32.256 33.774 -1.518 RESID 22 (E): H 9.188 9.188 8.918 0.270 RESID 23 (Q): N 125.044 125.044 121.397 3.647 RESID 23 (Q): HA 4.603 4.603 4.588 0.015 RESID 23 (Q): C 176.463 176.463 176.471 -0.008 RESID 23 (Q): CA 57.010 57.010 54.937 2.073 RESID 23 (Q): CB 31.723 31.723 30.421 1.302 RESID 23 (Q): H 9.368 9.368 8.711 0.657 RESID 24 (D): N 123.911 123.911 123.206 0.705 RESID 24 (D): HA 4.589 4.589 4.406 0.183 RESID 24 (D): C 177.069 177.069 176.951 0.118 RESID 24 (D): CA 55.920 55.920 56.852 -0.932 RESID 24 (D): CB 41.566 41.566 40.589 0.977 RESID 24 (D): H 8.812 8.812 9.049 -0.237 RESID 25 (N): N 114.649 114.649 116.132 -1.483 RESID 25 (N): HA 4.622 4.622 4.623 -0.001 RESID 25 (N): C 176.236 176.236 175.479 0.757 RESID 25 (N): CA 53.460 53.460 53.388 0.072 RESID 25 (N): CB 38.978 38.978 38.783 0.195 RESID 25 (N): H 8.387 8.387 8.229 0.158 RESID 26 (G): N 107.807 107.807 107.706 0.101 RESID 26 (G): C 175.119 175.119 174.293 0.826 RESID 26 (G): CA 45.718 45.718 44.935 0.783 RESID 26 (G): H 8.136 8.136 7.987 0.149 RESID 27 (G): N 106.991 106.991 107.972 -0.981 RESID 27 (G): C 173.340 173.340 174.016 -0.676 RESID 27 (G): CA 44.802 44.802 44.466 0.336 RESID 27 (G): H 8.028 8.028 7.940 0.088 RESID 28 (K): N 120.252 120.252 119.150 1.102 RESID 28 (K): HA 4.283 4.283 4.255 0.028 RESID 28 (K): C 176.160 176.160 175.690 0.470 RESID 28 (K): CA 56.435 56.435 56.134 0.301 RESID 28 (K): CB 33.640 33.640 33.293 0.347 RESID 28 (K): H 8.279 8.279 8.166 0.113 RESID 29 (D): N 121.058 121.058 121.671 -0.613 RESID 29 (D): HA 4.979 4.979 4.740 0.239 RESID 29 (D): C 176.463 176.463 175.707 0.756 RESID 29 (D): CA 55.066 55.066 55.266 -0.200 RESID 29 (D): CB 41.305 41.305 41.581 -0.276 RESID 29 (D): H 8.398 8.398 8.637 -0.239 RESID 30 (V): N 121.758 121.758 125.045 -3.287 RESID 30 (V): HA 4.283 4.283 4.543 -0.260 RESID 30 (V): C 174.703 174.703 173.640 1.063 RESID 30 (V): CA 61.504 61.504 60.411 1.093 RESID 30 (V): CB 34.811 34.811 35.043 -0.232 RESID 30 (V): H 9.188 9.188 8.083 1.105 RESID 31 (F): N 129.568 129.568 126.474 3.094 RESID 31 (F): HA 4.131 4.131 4.471 -0.340 RESID 31 (F): C 173.226 173.226 173.329 -0.103 RESID 31 (F): CA 58.774 58.774 54.641 4.133 RESID 31 (F): CB 40.773 40.773 39.338 1.435 RESID 31 (F): H 8.631 8.631 8.219 0.412 RESID 32 (V): N 123.423 123.423 120.634 2.789 RESID 32 (V): HA 4.720 4.720 4.090 0.630 RESID 32 (V): C 171.277 171.277 174.170 -2.893 RESID 32 (V): CA 58.953 58.953 60.762 -1.809 RESID 32 (V): CB 34.704 34.704 33.917 0.787 RESID 32 (V): H 7.923 7.923 8.209 -0.286 RESID 33 (H): N 127.520 127.520 127.856 -0.336 RESID 33 (H): HA 4.878 4.878 5.125 -0.247 RESID 33 (H): C 176.047 176.047 175.835 0.212 RESID 33 (H): CA 56.412 56.412 54.764 1.648 RESID 33 (H): CB 34.811 34.811 33.161 1.650 RESID 33 (H): H 9.433 9.433 7.960 1.473 RESID 34 (K): N 126.435 126.435 126.432 0.003 RESID 34 (K): HA 3.971 3.971 3.887 0.084 RESID 34 (K): C 176.899 176.899 177.575 -0.676 RESID 34 (K): CA 59.599 59.599 58.901 0.698 RESID 34 (K): CB 34.119 34.119 32.129 1.990 RESID 34 (K): H 7.636 7.636 8.288 -0.652 RESID 35 (S): N 115.715 115.715 115.319 0.396 RESID 35 (S): HA 4.296 4.296 4.127 0.169 RESID 35 (S): C 177.883 177.883 176.394 1.489 RESID 35 (S): CA 61.904 61.904 61.234 0.670 RESID 35 (S): CB 60.694 60.694 63.030 -2.336 RESID 35 (S): H 9.826 9.826 7.536 2.290 RESID 36 (A): N 125.372 125.372 124.307 1.065 RESID 36 (A): HA 4.474 4.474 4.076 0.398 RESID 36 (A): C 180.060 180.060 178.869 1.191 RESID 36 (A): CA 54.875 54.875 55.207 -0.332 RESID 36 (A): CB 19.480 19.480 18.357 1.123 RESID 36 (A): H 7.894 7.894 8.035 -0.141 RESID 37 (V): N 123.658 123.658 118.829 4.829 RESID 37 (V): HA 3.231 3.231 3.617 -0.386 RESID 37 (V): C 177.788 177.788 177.410 0.378 RESID 37 (V): CA 67.299 67.299 66.676 0.623 RESID 37 (V): CB 31.723 31.723 31.694 0.029 RESID 37 (V): H 7.375 7.375 7.374 0.001 RESID 38 (D): N 119.153 119.153 120.070 -0.917 RESID 38 (D): HA 4.455 4.455 4.402 0.053 RESID 38 (D): C 181.139 181.139 177.646 3.493 RESID 38 (D): CA 57.034 57.034 56.936 0.098 RESID 38 (D): CB 40.347 40.347 41.026 -0.679 RESID 38 (D): H 9.013 9.013 8.250 0.763 RESID 39 (A): N 122.566 122.566 121.652 0.914 RESID 39 (A): HA 4.209 4.209 4.190 0.019 RESID 39 (A): C 178.545 178.545 178.491 0.054 RESID 39 (A): CA 54.958 54.958 53.991 0.967 RESID 39 (A): CB 17.990 17.990 19.246 -1.256 RESID 39 (A): H 7.950 7.950 7.726 0.224 RESID 40 (A): N 118.104 118.104 118.078 0.026 RESID 40 (A): HA 4.531 4.531 4.481 0.050 RESID 40 (A): C 177.523 177.523 177.813 -0.290 RESID 40 (A): CA 52.177 52.177 51.821 0.356 RESID 40 (A): CB 19.853 19.853 20.108 -0.255 RESID 40 (A): H 7.261 7.261 7.971 -0.710 RESID 41 (G): N 107.328 107.328 108.334 -1.006 RESID 41 (G): C 174.362 174.362 174.193 0.169 RESID 41 (G): CA 45.743 45.743 45.091 0.652 RESID 41 (G): H 8.067 8.067 7.732 0.335 RESID 42 (L): N 118.370 118.370 121.832 -3.462 RESID 42 (L): HA 4.498 4.498 4.338 0.160 RESID 42 (L): C 176.766 176.766 177.418 -0.652 RESID 42 (L): CA 53.440 53.440 54.827 -1.387 RESID 42 (L): CB 43.807 43.807 42.088 1.719 RESID 42 (L): H 7.326 7.326 7.574 -0.248 RESID 43 (H): N 117.293 117.293 125.810 -8.517 RESID 43 (H): HA 4.556 4.556 4.416 0.140 RESID 43 (H): C 174.457 174.457 174.445 0.012 RESID 43 (H): CA 57.054 57.054 58.054 -1.000 RESID 43 (H): CB 29.860 29.860 30.685 -0.825 RESID 43 (H): H 8.920 8.920 8.754 0.166 RESID 44 (S): N 110.393 110.393 111.056 -0.663 RESID 44 (S): HA 4.063 4.063 4.388 -0.325 RESID 44 (S): C 171.920 171.920 172.625 -0.705 RESID 44 (S): CA 57.034 57.034 58.029 -0.995 RESID 44 (S): CB 63.981 63.981 65.150 -1.169 RESID 44 (S): H 7.644 7.644 7.939 -0.295 RESID 45 (L): N 117.296 117.296 123.228 -5.932 RESID 45 (L): HA 4.593 4.593 4.774 -0.181 RESID 45 (L): C 174.760 174.760 175.822 -1.062 RESID 45 (L): CA 53.546 53.546 54.118 -0.572 RESID 45 (L): CB 45.191 45.191 44.099 1.091 RESID 45 (L): H 6.549 6.549 8.015 -1.466 RESID 46 (E): N 119.812 119.812 118.506 1.306 RESID 46 (E): HA 4.588 4.588 4.605 -0.017 RESID 46 (E): C 175.422 175.422 175.160 0.262 RESID 46 (E): CA 54.359 54.359 54.960 -0.601 RESID 46 (E): CB 32.256 32.256 31.652 0.604 RESID 46 (E): H 8.389 8.389 8.332 0.056 RESID 47 (E): N 121.908 121.908 121.530 0.378 RESID 47 (E): HA 3.566 3.566 4.411 -0.845 RESID 47 (E): C 177.391 177.391 177.442 -0.051 RESID 47 (E): CA 58.594 58.594 56.189 2.405 RESID 47 (E): CB 29.594 29.594 29.818 -0.224 RESID 47 (E): H 8.737 8.737 8.635 0.102 RESID 48 (G): N 113.495 113.495 111.205 2.290 RESID 48 (G): C 173.946 173.946 174.328 -0.382 RESID 48 (G): CA 45.449 45.449 45.101 0.348 RESID 48 (G): H 9.059 9.059 8.799 0.260 RESID 49 (Q): N 119.986 119.986 122.035 -2.049 RESID 49 (Q): HA 4.213 4.213 4.327 -0.114 RESID 49 (Q): C 175.744 175.744 175.121 0.623 RESID 49 (Q): CA 56.993 56.993 55.685 1.308 RESID 49 (Q): CB 30.552 30.552 29.635 0.917 RESID 49 (Q): H 7.770 7.770 7.562 0.207 RESID 50 (D): N 125.478 125.478 124.170 1.308 RESID 50 (D): HA 5.243 5.243 5.118 0.125 RESID 50 (D): C 175.914 175.914 175.452 0.462 RESID 50 (D): CA 55.322 55.322 55.390 -0.068 RESID 50 (D): CB 42.636 42.636 42.311 0.325 RESID 50 (D): H 8.608 8.608 8.632 -0.024 RESID 51 (V): N 117.833 117.833 122.823 -4.990 RESID 51 (V): HA 5.161 5.161 5.016 0.145 RESID 51 (V): C 172.980 172.980 173.465 -0.485 RESID 51 (V): CA 59.344 59.344 59.940 -0.596 RESID 51 (V): CB 36.833 36.833 36.272 0.561 RESID 51 (V): H 8.793 8.793 9.248 -0.455 RESID 52 (I): N 123.702 123.702 126.670 -2.968 RESID 52 (I): HA 5.256 5.256 5.069 0.187 RESID 52 (I): C 174.741 174.741 175.174 -0.433 RESID 52 (I): CA 59.642 59.642 59.765 -0.123 RESID 52 (I): CB 40.775 40.775 39.164 1.611 RESID 52 (I): H 8.990 8.990 9.122 -0.132 RESID 53 (F): N 122.138 122.138 122.587 -0.449 RESID 53 (F): HA 5.226 5.226 5.782 -0.556 RESID 53 (F): C 171.371 171.371 173.308 -1.937 RESID 53 (F): CA 55.794 55.794 55.158 0.636 RESID 53 (F): CB 41.678 41.678 41.554 0.124 RESID 53 (F): H 9.115 9.115 7.863 1.252 RESID 54 (D): N 117.945 117.945 117.529 0.416 RESID 54 (D): HA 5.175 5.175 5.003 0.172 RESID 54 (D): C 174.476 174.476 174.038 0.438 RESID 54 (D): CA 52.157 52.157 53.593 -1.436 RESID 54 (D): CB 42.689 42.689 45.731 -3.042 RESID 54 (D): H 8.955 8.955 9.186 -0.231 RESID 55 (L): N 122.822 122.822 121.956 0.866 RESID 55 (L): HA 5.269 5.269 4.851 0.418 RESID 55 (L): C 176.160 176.160 174.474 1.686 RESID 55 (L): CA 54.513 54.513 53.544 0.969 RESID 55 (L): CB 46.096 46.096 46.153 -0.057 RESID 55 (L): H 8.539 8.539 9.085 -0.546 RESID 56 (E): N 127.126 127.126 125.555 1.571 RESID 56 (E): HA 4.681 4.681 4.689 -0.008 RESID 56 (E): C 174.286 174.286 174.284 0.002 RESID 56 (E): CA 55.110 55.110 54.375 0.735 RESID 56 (E): CB 33.533 33.533 33.132 0.401 RESID 56 (E): H 9.114 9.114 8.046 1.068 RESID 57 (E): N 123.991 123.991 123.145 0.846 RESID 57 (E): HA 5.305 5.305 4.515 0.790 RESID 57 (E): C 176.141 176.141 175.852 0.289 RESID 57 (E): CA 55.322 55.322 55.205 0.117 RESID 57 (E): CB 32.149 32.149 31.220 0.929 RESID 57 (E): H 8.602 8.602 8.522 0.080 RESID 58 (K): N 123.941 123.941 122.077 1.864 RESID 58 (K): HA 4.641 4.641 4.643 -0.002 RESID 58 (K): C 176.028 176.028 177.054 -1.026 RESID 58 (K): CA 56.049 56.049 55.255 0.794 RESID 58 (K): CB 35.449 35.449 33.607 1.842 RESID 58 (K): H 8.885 8.885 8.943 -0.058 RESID 59 (Q): N 123.860 123.860 116.918 6.942 RESID 59 (Q): HA 3.972 3.972 3.985 -0.013 RESID 59 (Q): C 175.933 175.933 176.943 -1.010 RESID 59 (Q): CA 56.819 56.819 58.251 -1.432 RESID 59 (Q): CB 27.145 27.145 26.738 0.407 RESID 59 (Q): H 9.521 9.521 8.663 0.858 RESID 60 (G): N 104.690 104.690 108.016 -3.326 RESID 60 (G): C 173.794 173.794 174.421 -0.627 RESID 60 (G): CA 45.741 45.741 45.992 -0.251 RESID 60 (G): H 8.774 8.774 8.005 0.769 RESID 61 (K): N 121.572 121.572 119.400 2.172 RESID 61 (K): HA 4.656 4.656 4.834 -0.178 RESID 61 (K): C 173.964 173.964 174.821 -0.857 RESID 61 (K): CA 55.087 55.087 55.193 -0.106 RESID 61 (K): CB 35.130 35.130 36.279 -1.149 RESID 61 (K): H 7.879 7.879 7.593 0.286 RESID 62 (A): N 125.544 125.544 122.463 3.081 RESID 62 (A): HA 5.180 5.180 4.656 0.524 RESID 62 (A): C 176.652 176.652 174.458 2.194 RESID 62 (A): CA 51.236 51.236 51.358 -0.122 RESID 62 (A): CB 21.184 21.184 21.007 0.177 RESID 62 (A): H 8.371 8.371 8.580 -0.209 RESID 63 (Y): N 121.046 121.046 121.231 -0.185 RESID 63 (Y): HA 5.372 5.372 5.059 0.313 RESID 63 (Y): C 173.851 173.851 173.464 0.387 RESID 63 (Y): CA 56.689 56.689 53.920 2.769 RESID 63 (Y): CB 41.198 41.198 40.333 0.865 RESID 63 (Y): H 9.100 9.100 7.843 1.257 RESID 64 (A): N 122.631 122.631 125.468 -2.837 RESID 64 (A): HA 5.055 5.055 4.857 0.198 RESID 64 (A): C 176.255 176.255 176.507 -0.252 RESID 64 (A): CA 51.087 51.087 51.399 -0.312 RESID 64 (A): CB 20.438 20.438 19.048 1.390 RESID 64 (A): H 8.530 8.530 8.574 -0.044 RESID 65 (V): N 114.139 114.139 117.769 -3.630 RESID 65 (V): HA 4.736 4.736 4.545 0.191 RESID 65 (V): C 174.892 174.892 174.942 -0.050 RESID 65 (V): CA 59.063 59.063 58.841 0.222 RESID 65 (V): CB 36.195 36.195 36.048 0.147 RESID 65 (V): H 9.166 9.166 8.982 0.185 RESID 66 (N): N 118.454 118.454 119.657 -1.203 RESID 66 (N): HA 4.348 4.348 4.368 -0.020 RESID 66 (N): C 175.214 175.214 174.096 1.118 RESID 66 (N): CA 53.183 53.183 54.053 -0.870 RESID 66 (N): CB 36.621 36.621 37.225 -0.604 RESID 66 (N): H 8.869 8.869 8.948 -0.079 RESID 67 (L): N 118.296 118.296 119.946 -1.650 RESID 67 (L): HA 4.503 4.503 4.691 -0.188 RESID 67 (L): C 177.561 177.561 176.715 0.846 RESID 67 (L): CA 56.134 56.134 55.409 0.725 RESID 67 (L): CB 43.221 43.221 42.262 0.959 RESID 67 (L): H 8.499 8.499 7.387 1.112 RESID 68 (R): N 123.530 123.530 121.894 1.636 RESID 68 (R): HA 4.575 4.575 4.624 -0.049 RESID 68 (R): C 174.703 174.703 174.920 -0.217 RESID 68 (R): CA 55.341 55.341 54.224 1.117 RESID 68 (R): CB 34.172 34.172 33.532 0.640 RESID 68 (R): H 9.383 9.383 8.953 0.430 RESID 69 (I): N 120.665 120.665 121.011 -0.346 RESID 69 (I): HA 4.463 4.463 4.339 0.124 RESID 69 (I): C 175.801 175.801 176.139 -0.338 RESID 69 (I): CA 60.220 60.220 59.269 0.951 RESID 69 (I): CB 38.005 38.005 37.453 0.552 RESID 69 (I): H 8.580 8.580 8.513 0.067 N HA C CA CB H RESID 3 (T): -2.413 -0.279 -0.733 -1.042 0.916 -0.028 RESID 4 (N): 0.822 -0.338 -1.126 -0.407 -1.273 0.131 RESID 5 (I): 5.826 -0.090 -0.565 -1.003 -1.201 1.044 RESID 6 (V): -0.993 0.447 1.195 0.292 -0.169 -0.242 RESID 7 (G): 0.240 ----- 0.523 0.020 ----- 0.720 RESID 8 (K): -0.547 0.097 0.249 0.421 0.383 -0.387 RESID 9 (V): -2.990 -0.275 -0.415 1.195 1.806 -0.081 RESID 10 (K): 4.322 0.112 -0.324 -0.525 1.391 0.758 RESID 11 (W): -3.517 -0.251 0.121 0.158 -0.172 -0.421 RESID 12 (Y): -1.442 -0.616 -1.165 1.576 0.157 0.203 RESID 13 (N): 1.264 -0.116 0.096 -0.900 0.214 -1.030 RESID 14 (S): 0.153 -0.087 0.346 0.265 0.296 -0.036 RESID 15 (T): 0.008 0.049 0.247 0.891 -0.313 0.226 RESID 16 (K): 0.600 -0.091 -0.329 0.295 0.108 -1.097 RESID 17 (N): -2.803 -0.010 -0.859 0.952 -0.033 0.122 RESID 18 (F): -2.926 -0.140 -2.977 0.396 -0.432 0.113 RESID 19 (G): -0.469 ----- -0.927 0.277 ----- 0.577 RESID 20 (F): -2.934 0.169 0.375 -0.121 0.696 0.107 RESID 21 (I): 3.572 -0.736 0.565 -0.678 -0.465 0.681 RESID 22 (E): 2.824 -0.183 1.571 0.130 -1.518 0.270 RESID 23 (Q): 3.647 0.015 -0.008 2.073 1.302 0.657 RESID 24 (D): 0.705 0.183 0.118 -0.932 0.977 -0.237 RESID 25 (N): -1.483 -0.001 0.757 0.072 0.195 0.158 RESID 26 (G): 0.101 ----- 0.826 0.783 ----- 0.149 RESID 27 (G): -0.981 ----- -0.676 0.336 ----- 0.088 RESID 28 (K): 1.102 0.028 0.470 0.301 0.347 0.113 RESID 29 (D): -0.613 0.239 0.756 -0.200 -0.276 -0.239 RESID 30 (V): -3.287 -0.260 1.063 1.093 -0.232 1.105 RESID 31 (F): 3.094 -0.340 -0.103 4.133 1.435 0.412 RESID 32 (V): 2.789 0.630 -2.893 -1.809 0.787 -0.286 RESID 33 (H): -0.336 -0.247 0.212 1.648 1.650 1.473 RESID 34 (K): 0.003 0.084 -0.676 0.698 1.990 -0.652 RESID 35 (S): 0.396 0.169 1.489 0.670 -2.336 2.290 RESID 36 (A): 1.065 0.398 1.191 -0.332 1.123 -0.141 RESID 37 (V): 4.829 -0.386 0.378 0.623 0.029 0.001 RESID 38 (D): -0.917 0.053 3.493 0.098 -0.679 0.763 RESID 39 (A): 0.914 0.019 0.054 0.967 -1.256 0.224 RESID 40 (A): 0.026 0.050 -0.290 0.356 -0.255 -0.710 RESID 41 (G): -1.006 ----- 0.169 0.652 ----- 0.335 RESID 42 (L): -3.462 0.160 -0.652 -1.387 1.719 -0.248 RESID 43 (H): -8.517 0.140 0.012 -1.000 -0.825 0.166 RESID 44 (S): -0.663 -0.325 -0.705 -0.995 -1.169 -0.295 RESID 45 (L): -5.932 -0.181 -1.062 -0.572 1.091 -1.466 RESID 46 (E): 1.306 -0.017 0.262 -0.601 0.604 0.056 RESID 47 (E): 0.378 -0.845 -0.051 2.405 -0.224 0.102 RESID 48 (G): 2.290 ----- -0.382 0.348 ----- 0.260 RESID 49 (Q): -2.049 -0.114 0.623 1.308 0.917 0.207 RESID 50 (D): 1.308 0.125 0.462 -0.068 0.325 -0.024 RESID 51 (V): -4.990 0.145 -0.485 -0.596 0.561 -0.455 RESID 52 (I): -2.968 0.187 -0.433 -0.123 1.611 -0.132 RESID 53 (F): -0.449 -0.556 -1.937 0.636 0.124 1.252 RESID 54 (D): 0.416 0.172 0.438 -1.436 -3.042 -0.231 RESID 55 (L): 0.866 0.418 1.686 0.969 -0.057 -0.546 RESID 56 (E): 1.571 -0.008 0.002 0.735 0.401 1.068 RESID 57 (E): 0.846 0.790 0.289 0.117 0.929 0.080 RESID 58 (K): 1.864 -0.002 -1.026 0.794 1.842 -0.058 RESID 59 (Q): 6.942 -0.013 -1.010 -1.432 0.407 0.858 RESID 60 (G): -3.326 ----- -0.627 -0.251 ----- 0.769 RESID 61 (K): 2.172 -0.178 -0.857 -0.106 -1.149 0.286 RESID 62 (A): 3.081 0.524 2.194 -0.122 0.177 -0.209 RESID 63 (Y): -0.185 0.313 0.387 2.769 0.865 1.257 RESID 64 (A): -2.837 0.198 -0.252 -0.312 1.390 -0.044 RESID 65 (V): -3.630 0.191 -0.050 0.222 0.147 0.185 RESID 66 (N): -1.203 -0.020 1.118 -0.870 -0.604 -0.079 RESID 67 (L): -1.650 -0.188 0.846 0.725 0.959 1.112 RESID 68 (R): 1.636 -0.049 -0.217 1.117 0.640 0.430 RESID 69 (I): -0.346 0.124 -0.338 0.951 0.552 0.067 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 67 Average Difference: 0.133 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 61 Average Difference: 0.017 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 68 Average Difference: -0.022 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 68 Average Difference: -0.258 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 61 Average Difference: -0.191 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 67 Average Difference: -0.172 +/- 0.619 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.893 -0.206 RESID 2 (A): C 176.000 176.000 175.135 0.865 RESID 2 (A): CA 52.442 52.442 52.354 0.088 RESID 2 (A): CB 20.225 20.225 22.007 -1.782 RESID 3 (T): N 110.168 110.168 115.685 -5.517 RESID 3 (T): HA 4.792 4.792 4.461 0.331 RESID 3 (T): C 173.794 173.794 174.494 -0.700 RESID 3 (T): CA 59.089 59.089 60.145 -1.056 RESID 3 (T): CB 72.498 72.498 70.475 2.023 RESID 3 (T): H 7.956 7.956 8.237 -0.281 RESID 4 (N): N 118.442 118.442 121.781 -3.339 RESID 4 (N): HA 3.871 3.871 4.210 -0.339 RESID 4 (N): C 173.681 173.681 173.867 -0.186 RESID 4 (N): CA 54.082 54.082 54.178 -0.097 RESID 4 (N): CB 36.408 36.408 37.510 -1.102 RESID 4 (N): H 9.386 9.386 9.438 -0.052 RESID 5 (I): N 122.631 122.631 120.178 2.453 RESID 5 (I): HA 3.753 3.753 4.116 -0.363 RESID 5 (I): C 174.173 174.173 174.455 -0.282 RESID 5 (I): CA 60.495 60.495 59.702 0.793 RESID 5 (I): CB 37.366 37.366 40.726 -3.360 RESID 5 (I): H 9.014 9.014 8.421 0.593 RESID 6 (V): N 122.517 122.517 123.371 -0.854 RESID 6 (V): HA 4.754 4.754 4.306 0.448 RESID 6 (V): C 176.823 176.823 175.719 1.104 RESID 6 (V): CA 61.460 61.460 61.249 0.211 RESID 6 (V): CB 32.841 32.841 32.083 0.758 RESID 6 (V): H 7.855 7.855 8.334 -0.479 RESID 7 (G): N 113.132 113.132 113.888 -0.756 RESID 7 (G): C 171.769 171.769 171.394 0.375 RESID 7 (G): CA 45.741 45.741 45.255 0.486 RESID 7 (G): H 9.056 9.056 8.809 0.247 RESID 8 (K): N 120.212 120.212 121.202 -0.990 RESID 8 (K): HA 5.471 5.471 5.413 0.058 RESID 8 (K): C 176.350 176.350 176.112 0.238 RESID 8 (K): CA 54.423 54.423 54.042 0.381 RESID 8 (K): CB 36.780 36.780 36.278 0.502 RESID 8 (K): H 8.562 8.562 8.964 -0.402 RESID 9 (V): N 124.855 124.855 127.919 -3.064 RESID 9 (V): HA 3.593 3.593 3.829 -0.236 RESID 9 (V): C 175.952 175.952 176.151 -0.199 RESID 9 (V): CA 64.862 64.862 63.752 1.110 RESID 9 (V): CB 31.936 31.936 30.162 1.774 RESID 9 (V): H 9.039 9.039 9.048 -0.009 RESID 10 (K): N 134.578 134.578 128.829 5.749 RESID 10 (K): HA 4.361 4.361 4.236 0.125 RESID 10 (K): C 175.933 175.933 176.316 -0.383 RESID 10 (K): CA 58.407 58.407 58.709 -0.302 RESID 10 (K): CB 35.024 35.024 34.019 1.005 RESID 10 (K): H 9.363 9.363 8.601 0.762 RESID 11 (W): N 111.228 111.228 115.728 -4.500 RESID 11 (W): HA 4.632 4.632 4.860 -0.228 RESID 11 (W): C 173.662 173.662 173.445 0.217 RESID 11 (W): CA 56.137 56.137 55.947 0.190 RESID 11 (W): CB 31.191 31.191 30.270 0.921 RESID 11 (W): H 7.415 7.415 7.638 -0.223 RESID 12 (Y): N 120.416 120.416 122.104 -1.688 RESID 12 (Y): HA 4.304 4.304 4.794 -0.490 RESID 12 (Y): C 172.620 172.620 173.741 -1.121 RESID 12 (Y): CA 59.943 59.943 58.640 1.303 RESID 12 (Y): CB 41.465 41.465 40.737 0.728 RESID 12 (Y): H 9.060 9.060 8.771 0.289 RESID 13 (N): N 126.878 126.878 127.675 -0.797 RESID 13 (N): HA 4.904 4.904 5.100 -0.196 RESID 13 (N): C 174.589 174.589 175.839 -1.250 RESID 13 (N): CA 51.608 51.608 52.781 -1.173 RESID 13 (N): CB 40.613 40.613 39.182 1.431 RESID 13 (N): H 7.864 7.864 9.014 -1.150 RESID 14 (S): N 121.333 121.333 121.805 -0.472 RESID 14 (S): HA 4.133 4.133 4.191 -0.058 RESID 14 (S): C 175.517 175.517 175.869 -0.352 RESID 14 (S): CA 61.034 61.034 61.882 -0.848 RESID 14 (S): CB 63.396 63.396 63.227 0.168 RESID 14 (S): H 9.006 9.006 8.789 0.217 RESID 15 (T): N 116.728 116.728 116.459 0.269 RESID 15 (T): HA 4.212 4.212 4.159 0.053 RESID 15 (T): C 175.763 175.763 175.155 0.608 RESID 15 (T): CA 65.480 65.480 64.960 0.520 RESID 15 (T): CB 68.613 68.613 68.665 -0.052 RESID 15 (T): H 8.154 8.154 8.389 -0.235 RESID 16 (K): N 119.073 119.073 118.344 0.729 RESID 16 (K): HA 4.260 4.260 4.469 -0.209 RESID 16 (K): C 175.839 175.839 176.152 -0.313 RESID 16 (K): CA 56.733 56.733 55.973 0.760 RESID 16 (K): CB 33.427 33.427 33.458 -0.031 RESID 16 (K): H 7.565 7.565 7.411 0.154 RESID 17 (N): N 110.790 110.790 114.779 -3.989 RESID 17 (N): HA 4.056 4.056 4.262 -0.206 RESID 17 (N): C 172.507 172.507 173.581 -1.074 RESID 17 (N): CA 54.765 54.765 54.162 0.603 RESID 17 (N): CB 36.993 36.993 37.707 -0.714 RESID 17 (N): H 7.891 7.891 7.849 0.042 RESID 18 (F): N 111.403 111.403 117.922 -6.519 RESID 18 (F): HA 5.122 5.122 5.624 -0.502 RESID 18 (F): C 172.109 172.109 173.617 -1.508 RESID 18 (F): CA 56.736 56.736 56.507 0.229 RESID 18 (F): CB 41.944 41.944 43.370 -1.426 RESID 18 (F): H 7.145 7.145 7.270 -0.125 RESID 19 (G): N 105.679 105.679 108.672 -2.993 RESID 19 (G): C 170.671 170.671 171.048 -0.377 RESID 19 (G): CA 45.354 45.354 44.794 0.560 RESID 19 (G): H 8.344 8.344 7.425 0.919 RESID 20 (F): N 114.385 114.385 116.956 -2.571 RESID 20 (F): HA 5.348 5.348 5.112 0.236 RESID 20 (F): C 174.684 174.684 174.151 0.533 RESID 20 (F): CA 56.692 56.692 56.544 0.148 RESID 20 (F): CB 45.138 45.138 44.416 0.722 RESID 20 (F): H 7.938 7.938 7.863 0.075 RESID 21 (I): N 122.983 122.983 118.997 3.986 RESID 21 (I): HA 4.234 4.234 4.990 -0.756 RESID 21 (I): C 174.362 174.362 173.645 0.717 RESID 21 (I): CA 59.963 59.963 60.595 -0.632 RESID 21 (I): CB 41.465 41.465 42.112 -0.647 RESID 21 (I): H 9.512 9.512 9.104 0.408 RESID 22 (E): N 126.299 126.299 123.525 2.774 RESID 22 (E): HA 4.866 4.866 5.002 -0.136 RESID 22 (E): C 176.463 176.463 175.005 1.458 RESID 22 (E): CA 54.637 54.637 54.446 0.191 RESID 22 (E): CB 32.256 32.256 33.762 -1.506 RESID 22 (E): H 9.188 9.188 8.880 0.308 RESID 23 (Q): N 125.044 125.044 121.860 3.184 RESID 23 (Q): HA 4.603 4.603 4.484 0.119 RESID 23 (Q): C 176.463 176.463 176.275 0.188 RESID 23 (Q): CA 57.010 57.010 55.291 1.719 RESID 23 (Q): CB 31.723 31.723 29.956 1.767 RESID 23 (Q): H 9.368 9.368 8.701 0.667 RESID 24 (D): N 123.911 123.911 123.690 0.221 RESID 24 (D): HA 4.589 4.589 4.334 0.255 RESID 24 (D): C 177.069 177.069 176.813 0.256 RESID 24 (D): CA 55.920 55.920 56.707 -0.787 RESID 24 (D): CB 41.566 41.566 40.849 0.717 RESID 24 (D): H 8.812 8.812 9.028 -0.216 RESID 25 (N): N 114.649 114.649 115.789 -1.140 RESID 25 (N): HA 4.622 4.622 4.611 0.011 RESID 25 (N): C 176.236 176.236 175.504 0.732 RESID 25 (N): CA 53.460 53.460 53.114 0.346 RESID 25 (N): CB 38.978 38.978 38.629 0.349 RESID 25 (N): H 8.387 8.387 8.144 0.243 RESID 26 (G): N 107.807 107.807 105.342 2.465 RESID 26 (G): C 175.119 175.119 174.165 0.954 RESID 26 (G): CA 45.718 45.718 44.854 0.864 RESID 26 (G): H 8.136 8.136 7.998 0.138 RESID 27 (G): N 106.991 106.991 108.013 -1.022 RESID 27 (G): C 173.340 173.340 173.839 -0.499 RESID 27 (G): CA 44.802 44.802 44.311 0.491 RESID 27 (G): H 8.028 8.028 8.040 -0.012 RESID 28 (K): N 120.252 120.252 119.561 0.691 RESID 28 (K): HA 4.283 4.283 4.373 -0.090 RESID 28 (K): C 176.160 176.160 176.390 -0.230 RESID 28 (K): CA 56.435 56.435 56.226 0.209 RESID 28 (K): CB 33.640 33.640 33.282 0.358 RESID 28 (K): H 8.279 8.279 8.217 0.062 RESID 29 (D): N 121.058 121.058 122.600 -1.542 RESID 29 (D): HA 4.979 4.979 4.835 0.144 RESID 29 (D): C 176.463 176.463 175.865 0.598 RESID 29 (D): CA 55.066 55.066 55.400 -0.334 RESID 29 (D): CB 41.305 41.305 41.313 -0.008 RESID 29 (D): H 8.398 8.398 8.425 -0.027 RESID 30 (V): N 121.758 121.758 124.248 -2.490 RESID 30 (V): HA 4.283 4.283 4.411 -0.128 RESID 30 (V): C 174.703 174.703 173.586 1.117 RESID 30 (V): CA 61.504 61.504 59.993 1.511 RESID 30 (V): CB 34.811 34.811 35.166 -0.355 RESID 30 (V): H 9.188 9.188 8.869 0.319 RESID 31 (F): N 129.568 129.568 126.018 3.550 RESID 31 (F): HA 4.131 4.131 4.200 -0.070 RESID 31 (F): C 173.226 173.226 173.076 0.150 RESID 31 (F): CA 58.774 58.774 54.209 4.566 RESID 31 (F): CB 40.773 40.773 38.959 1.814 RESID 31 (F): H 8.631 8.631 8.283 0.348 RESID 32 (V): N 123.423 123.423 120.533 2.890 RESID 32 (V): HA 4.720 4.720 4.349 0.371 RESID 32 (V): C 171.277 171.277 173.855 -2.578 RESID 32 (V): CA 58.953 58.953 59.655 -0.702 RESID 32 (V): CB 34.704 34.704 35.402 -0.698 RESID 32 (V): H 7.923 7.923 7.961 -0.038 RESID 33 (H): N 127.520 127.520 126.165 1.355 RESID 33 (H): HA 4.878 4.878 5.682 -0.804 RESID 33 (H): C 176.047 176.047 175.723 0.324 RESID 33 (H): CA 56.412 56.412 54.097 2.315 RESID 33 (H): CB 34.811 34.811 33.513 1.298 RESID 33 (H): H 9.433 9.433 8.545 0.888 RESID 34 (K): N 126.435 126.435 123.270 3.165 RESID 34 (K): HA 3.971 3.971 3.914 0.057 RESID 34 (K): C 176.899 176.899 177.593 -0.694 RESID 34 (K): CA 59.599 59.599 58.925 0.674 RESID 34 (K): CB 34.119 34.119 32.267 1.852 RESID 34 (K): H 7.636 7.636 7.628 0.008 RESID 35 (S): N 115.715 115.715 115.047 0.668 RESID 35 (S): HA 4.296 4.296 4.113 0.183 RESID 35 (S): C 177.883 177.883 176.438 1.445 RESID 35 (S): CA 61.904 61.904 61.542 0.362 RESID 35 (S): CB 60.694 60.694 62.771 -2.077 RESID 35 (S): H 9.826 9.826 7.755 2.071 RESID 36 (A): N 125.372 125.372 123.353 2.019 RESID 36 (A): HA 4.474 4.474 4.126 0.348 RESID 36 (A): C 180.060 180.060 179.038 1.022 RESID 36 (A): CA 54.875 54.875 54.619 0.256 RESID 36 (A): CB 19.480 19.480 18.405 1.075 RESID 36 (A): H 7.894 7.894 8.089 -0.195 RESID 37 (V): N 123.658 123.658 118.915 4.743 RESID 37 (V): HA 3.231 3.231 3.499 -0.268 RESID 37 (V): C 177.788 177.788 177.473 0.315 RESID 37 (V): CA 67.299 67.299 66.617 0.682 RESID 37 (V): CB 31.723 31.723 31.583 0.140 RESID 37 (V): H 7.375 7.375 7.398 -0.023 RESID 38 (D): N 119.153 119.153 119.743 -0.590 RESID 38 (D): HA 4.455 4.455 4.314 0.141 RESID 38 (D): C 181.139 181.139 177.617 3.522 RESID 38 (D): CA 57.034 57.034 57.158 -0.124 RESID 38 (D): CB 40.347 40.347 40.924 -0.577 RESID 38 (D): H 9.013 9.013 8.419 0.594 RESID 39 (A): N 122.566 122.566 120.017 2.549 RESID 39 (A): HA 4.209 4.209 4.139 0.070 RESID 39 (A): C 178.545 178.545 177.828 0.717 RESID 39 (A): CA 54.958 54.958 54.120 0.838 RESID 39 (A): CB 17.990 17.990 19.041 -1.051 RESID 39 (A): H 7.950 7.950 7.655 0.295 RESID 40 (A): N 118.104 118.104 117.263 0.841 RESID 40 (A): HA 4.531 4.531 4.389 0.142 RESID 40 (A): C 177.523 177.523 177.011 0.512 RESID 40 (A): CA 52.177 52.177 51.513 0.664 RESID 40 (A): CB 19.853 19.853 20.888 -1.035 RESID 40 (A): H 7.261 7.261 7.325 -0.064 RESID 41 (G): N 107.328 107.328 108.038 -0.710 RESID 41 (G): C 174.362 174.362 174.410 -0.048 RESID 41 (G): CA 45.743 45.743 45.251 0.492 RESID 41 (G): H 8.067 8.067 8.165 -0.098 RESID 42 (L): N 118.370 118.370 120.576 -2.206 RESID 42 (L): HA 4.498 4.498 4.225 0.273 RESID 42 (L): C 176.766 176.766 176.487 0.279 RESID 42 (L): CA 53.440 53.440 54.742 -1.302 RESID 42 (L): CB 43.807 43.807 42.946 0.862 RESID 42 (L): H 7.326 7.326 7.385 -0.059 RESID 43 (H): N 117.293 117.293 120.938 -3.645 RESID 43 (H): HA 4.556 4.556 4.558 -0.002 RESID 43 (H): C 174.457 174.457 174.720 -0.263 RESID 43 (H): CA 57.054 57.054 57.990 -0.936 RESID 43 (H): CB 29.860 29.860 30.398 -0.538 RESID 43 (H): H 8.920 8.920 8.560 0.360 RESID 44 (S): N 110.393 110.393 112.037 -1.644 RESID 44 (S): HA 4.063 4.063 4.483 -0.420 RESID 44 (S): C 171.920 171.920 172.997 -1.077 RESID 44 (S): CA 57.034 57.034 58.174 -1.140 RESID 44 (S): CB 63.981 63.981 64.969 -0.988 RESID 44 (S): H 7.644 7.644 7.741 -0.097 RESID 45 (L): N 117.296 117.296 124.414 -7.118 RESID 45 (L): HA 4.593 4.593 4.574 0.019 RESID 45 (L): C 174.760 174.760 175.962 -1.202 RESID 45 (L): CA 53.546 53.546 54.349 -0.803 RESID 45 (L): CB 45.191 45.191 43.035 2.156 RESID 45 (L): H 6.549 6.549 8.252 -1.703 RESID 46 (E): N 119.812 119.812 119.796 0.016 RESID 46 (E): HA 4.588 4.588 4.612 -0.024 RESID 46 (E): C 175.422 175.422 175.310 0.112 RESID 46 (E): CA 54.359 54.359 54.543 -0.184 RESID 46 (E): CB 32.256 32.256 32.319 -0.062 RESID 46 (E): H 8.389 8.389 8.260 0.129 RESID 47 (E): N 121.908 121.908 122.006 -0.098 RESID 47 (E): HA 3.566 3.566 4.271 -0.705 RESID 47 (E): C 177.391 177.391 177.377 0.014 RESID 47 (E): CA 58.594 58.594 56.233 2.361 RESID 47 (E): CB 29.594 29.594 29.849 -0.255 RESID 47 (E): H 8.737 8.737 8.471 0.266 RESID 48 (G): N 113.495 113.495 110.367 3.128 RESID 48 (G): C 173.946 173.946 174.067 -0.121 RESID 48 (G): CA 45.449 45.449 45.133 0.316 RESID 48 (G): H 9.059 9.059 8.732 0.327 RESID 49 (Q): N 119.986 119.986 120.653 -0.667 RESID 49 (Q): HA 4.213 4.213 4.506 -0.293 RESID 49 (Q): C 175.744 175.744 174.819 0.925 RESID 49 (Q): CA 56.993 56.993 54.824 2.169 RESID 49 (Q): CB 30.552 30.552 30.007 0.545 RESID 49 (Q): H 7.770 7.770 7.693 0.077 RESID 50 (D): N 125.478 125.478 125.481 -0.003 RESID 50 (D): HA 5.243 5.243 5.143 0.101 RESID 50 (D): C 175.914 175.914 175.013 0.901 RESID 50 (D): CA 55.322 55.322 54.970 0.352 RESID 50 (D): CB 42.636 42.636 42.014 0.622 RESID 50 (D): H 8.608 8.608 8.750 -0.142 RESID 51 (V): N 117.833 117.833 123.930 -6.097 RESID 51 (V): HA 5.161 5.161 4.852 0.309 RESID 51 (V): C 172.980 172.980 173.463 -0.483 RESID 51 (V): CA 59.344 59.344 59.462 -0.118 RESID 51 (V): CB 36.833 36.833 36.292 0.541 RESID 51 (V): H 8.793 8.793 9.177 -0.384 RESID 52 (I): N 123.702 123.702 125.533 -1.831 RESID 52 (I): HA 5.256 5.256 5.438 -0.182 RESID 52 (I): C 174.741 174.741 175.410 -0.669 RESID 52 (I): CA 59.642 59.642 59.413 0.229 RESID 52 (I): CB 40.775 40.775 39.570 1.205 RESID 52 (I): H 8.990 8.990 9.057 -0.067 RESID 53 (F): N 122.138 122.138 121.694 0.444 RESID 53 (F): HA 5.226 5.226 5.791 -0.565 RESID 53 (F): C 171.371 171.371 173.352 -1.981 RESID 53 (F): CA 55.794 55.794 55.203 0.591 RESID 53 (F): CB 41.678 41.678 41.528 0.150 RESID 53 (F): H 9.115 9.115 8.179 0.936 RESID 54 (D): N 117.945 117.945 118.810 -0.865 RESID 54 (D): HA 5.175 5.175 5.355 -0.180 RESID 54 (D): C 174.476 174.476 174.532 -0.056 RESID 54 (D): CA 52.157 52.157 53.596 -1.439 RESID 54 (D): CB 42.689 42.689 44.819 -2.130 RESID 54 (D): H 8.955 8.955 9.241 -0.286 RESID 55 (L): N 122.822 122.822 123.248 -0.426 RESID 55 (L): HA 5.269 5.269 5.076 0.193 RESID 55 (L): C 176.160 176.160 174.303 1.857 RESID 55 (L): CA 54.513 54.513 53.589 0.924 RESID 55 (L): CB 46.096 46.096 46.561 -0.465 RESID 55 (L): H 8.539 8.539 9.051 -0.512 RESID 56 (E): N 127.126 127.126 124.473 2.653 RESID 56 (E): HA 4.681 4.681 4.627 0.054 RESID 56 (E): C 174.286 174.286 174.497 -0.211 RESID 56 (E): CA 55.110 55.110 54.344 0.766 RESID 56 (E): CB 33.533 33.533 33.755 -0.222 RESID 56 (E): H 9.114 9.114 8.017 1.097 RESID 57 (E): N 123.991 123.991 123.312 0.679 RESID 57 (E): HA 5.305 5.305 4.467 0.838 RESID 57 (E): C 176.141 176.141 176.355 -0.214 RESID 57 (E): CA 55.322 55.322 55.302 0.020 RESID 57 (E): CB 32.149 32.149 30.158 1.991 RESID 57 (E): H 8.602 8.602 8.569 0.033 RESID 58 (K): N 123.941 123.941 127.430 -3.489 RESID 58 (K): HA 4.641 4.641 4.534 0.107 RESID 58 (K): C 176.028 176.028 176.355 -0.327 RESID 58 (K): CA 56.049 56.049 55.264 0.785 RESID 58 (K): CB 35.449 35.449 32.044 3.405 RESID 58 (K): H 8.885 8.885 8.846 0.039 RESID 59 (Q): N 123.860 123.860 122.353 1.507 RESID 59 (Q): HA 3.972 3.972 4.063 -0.091 RESID 59 (Q): C 175.933 175.933 175.547 0.386 RESID 59 (Q): CA 56.819 56.819 58.647 -1.828 RESID 59 (Q): CB 27.145 27.145 27.207 -0.062 RESID 59 (Q): H 9.521 9.521 8.447 1.074 RESID 60 (G): N 104.690 104.690 107.315 -2.625 RESID 60 (G): C 173.794 173.794 174.393 -0.599 RESID 60 (G): CA 45.741 45.741 45.240 0.501 RESID 60 (G): H 8.774 8.774 8.234 0.540 RESID 61 (K): N 121.572 121.572 122.131 -0.559 RESID 61 (K): HA 4.656 4.656 4.782 -0.126 RESID 61 (K): C 173.964 173.964 175.011 -1.047 RESID 61 (K): CA 55.087 55.087 55.174 -0.087 RESID 61 (K): CB 35.130 35.130 34.961 0.169 RESID 61 (K): H 7.879 7.879 8.082 -0.203 RESID 62 (A): N 125.544 125.544 122.017 3.527 RESID 62 (A): HA 5.180 5.180 4.530 0.650 RESID 62 (A): C 176.652 176.652 174.494 2.158 RESID 62 (A): CA 51.236 51.236 51.072 0.164 RESID 62 (A): CB 21.184 21.184 21.001 0.183 RESID 62 (A): H 8.371 8.371 8.351 0.020 RESID 63 (Y): N 121.046 121.046 121.571 -0.525 RESID 63 (Y): HA 5.372 5.372 5.011 0.361 RESID 63 (Y): C 173.851 173.851 173.410 0.441 RESID 63 (Y): CA 56.689 56.689 53.999 2.690 RESID 63 (Y): CB 41.198 41.198 40.335 0.863 RESID 63 (Y): H 9.100 9.100 7.448 1.652 RESID 64 (A): N 122.631 122.631 126.235 -3.604 RESID 64 (A): HA 5.055 5.055 5.096 -0.041 RESID 64 (A): C 176.255 176.255 176.058 0.197 RESID 64 (A): CA 51.087 51.087 50.230 0.857 RESID 64 (A): CB 20.438 20.438 19.716 0.722 RESID 64 (A): H 8.530 8.530 8.630 -0.100 RESID 65 (V): N 114.139 114.139 117.793 -3.654 RESID 65 (V): HA 4.736 4.736 4.526 0.210 RESID 65 (V): C 174.892 174.892 174.917 -0.025 RESID 65 (V): CA 59.063 59.063 58.964 0.099 RESID 65 (V): CB 36.195 36.195 36.008 0.187 RESID 65 (V): H 9.166 9.166 8.714 0.452 RESID 66 (N): N 118.454 118.454 118.862 -0.408 RESID 66 (N): HA 4.348 4.348 4.366 -0.018 RESID 66 (N): C 175.214 175.214 174.109 1.105 RESID 66 (N): CA 53.183 53.183 53.965 -0.782 RESID 66 (N): CB 36.621 36.621 37.177 -0.556 RESID 66 (N): H 8.869 8.869 8.875 -0.006 RESID 67 (L): N 118.296 118.296 119.860 -1.564 RESID 67 (L): HA 4.503 4.503 5.051 -0.548 RESID 67 (L): C 177.561 177.561 176.802 0.759 RESID 67 (L): CA 56.134 56.134 54.926 1.208 RESID 67 (L): CB 43.221 43.221 42.589 0.632 RESID 67 (L): H 8.499 8.499 7.450 1.049 RESID 68 (R): N 123.530 123.530 123.332 0.198 RESID 68 (R): HA 4.575 4.575 4.579 -0.004 RESID 68 (R): C 174.703 174.703 174.043 0.660 RESID 68 (R): CA 55.341 55.341 54.493 0.848 RESID 68 (R): CB 34.172 34.172 33.953 0.219 RESID 68 (R): H 9.383 9.383 8.995 0.388 RESID 69 (I): N 120.665 120.665 121.863 -1.198 RESID 69 (I): HA 4.463 4.463 4.667 -0.204 RESID 69 (I): C 175.801 175.801 175.696 0.105 RESID 69 (I): CA 60.220 60.220 58.555 1.665 RESID 69 (I): CB 38.005 38.005 38.693 -0.688 RESID 69 (I): H 8.580 8.580 8.465 0.115 N HA C CA CB H RESID 3 (T): -5.517 0.331 -0.700 -1.056 2.023 -0.281 RESID 4 (N): -3.339 -0.339 -0.186 -0.097 -1.102 -0.052 RESID 5 (I): 2.453 -0.363 -0.282 0.793 -3.360 0.593 RESID 6 (V): -0.854 0.448 1.104 0.211 0.758 -0.479 RESID 7 (G): -0.756 ----- 0.375 0.486 ----- 0.247 RESID 8 (K): -0.990 0.058 0.238 0.381 0.502 -0.402 RESID 9 (V): -3.064 -0.236 -0.199 1.110 1.774 -0.009 RESID 10 (K): 5.749 0.125 -0.383 -0.302 1.005 0.762 RESID 11 (W): -4.500 -0.228 0.217 0.190 0.921 -0.223 RESID 12 (Y): -1.688 -0.490 -1.121 1.303 0.728 0.289 RESID 13 (N): -0.797 -0.196 -1.250 -1.173 1.431 -1.150 RESID 14 (S): -0.472 -0.058 -0.352 -0.848 0.168 0.217 RESID 15 (T): 0.269 0.053 0.608 0.520 -0.052 -0.235 RESID 16 (K): 0.729 -0.209 -0.313 0.760 -0.031 0.154 RESID 17 (N): -3.989 -0.206 -1.074 0.603 -0.714 0.042 RESID 18 (F): -6.519 -0.502 -1.508 0.229 -1.426 -0.125 RESID 19 (G): -2.993 ----- -0.377 0.560 ----- 0.919 RESID 20 (F): -2.571 0.236 0.533 0.148 0.722 0.075 RESID 21 (I): 3.986 -0.756 0.717 -0.632 -0.647 0.408 RESID 22 (E): 2.774 -0.136 1.458 0.191 -1.506 0.308 RESID 23 (Q): 3.184 0.119 0.188 1.719 1.767 0.667 RESID 24 (D): 0.221 0.255 0.256 -0.787 0.717 -0.216 RESID 25 (N): -1.140 0.011 0.732 0.346 0.349 0.243 RESID 26 (G): 2.465 ----- 0.954 0.864 ----- 0.138 RESID 27 (G): -1.022 ----- -0.499 0.491 ----- -0.012 RESID 28 (K): 0.691 -0.090 -0.230 0.209 0.358 0.062 RESID 29 (D): -1.542 0.144 0.598 -0.334 -0.008 -0.027 RESID 30 (V): -2.490 -0.128 1.117 1.511 -0.355 0.319 RESID 31 (F): 3.550 -0.070 0.150 4.566 1.814 0.348 RESID 32 (V): 2.890 0.371 -2.578 -0.702 -0.698 -0.038 RESID 33 (H): 1.355 -0.804 0.324 2.315 1.298 0.888 RESID 34 (K): 3.165 0.057 -0.694 0.674 1.852 0.008 RESID 35 (S): 0.668 0.183 1.445 0.362 -2.077 2.071 RESID 36 (A): 2.019 0.348 1.022 0.256 1.075 -0.195 RESID 37 (V): 4.743 -0.268 0.315 0.682 0.140 -0.023 RESID 38 (D): -0.590 0.141 3.522 -0.124 -0.577 0.594 RESID 39 (A): 2.549 0.070 0.717 0.838 -1.051 0.295 RESID 40 (A): 0.841 0.142 0.512 0.664 -1.035 -0.064 RESID 41 (G): -0.710 ----- -0.048 0.492 ----- -0.098 RESID 42 (L): -2.206 0.273 0.279 -1.302 0.862 -0.059 RESID 43 (H): -3.645 -0.002 -0.263 -0.936 -0.538 0.360 RESID 44 (S): -1.644 -0.420 -1.077 -1.140 -0.988 -0.097 RESID 45 (L): -7.118 0.019 -1.202 -0.803 2.156 -1.703 RESID 46 (E): 0.016 -0.024 0.112 -0.184 -0.062 0.129 RESID 47 (E): -0.098 -0.705 0.014 2.361 -0.255 0.266 RESID 48 (G): 3.128 ----- -0.121 0.316 ----- 0.327 RESID 49 (Q): -0.667 -0.293 0.925 2.169 0.545 0.077 RESID 50 (D): -0.003 0.101 0.901 0.352 0.622 -0.142 RESID 51 (V): -6.097 0.309 -0.483 -0.118 0.541 -0.384 RESID 52 (I): -1.831 -0.182 -0.669 0.229 1.205 -0.067 RESID 53 (F): 0.444 -0.565 -1.981 0.591 0.150 0.936 RESID 54 (D): -0.865 -0.180 -0.056 -1.439 -2.130 -0.286 RESID 55 (L): -0.426 0.193 1.857 0.924 -0.465 -0.512 RESID 56 (E): 2.653 0.054 -0.211 0.766 -0.222 1.097 RESID 57 (E): 0.679 0.838 -0.214 0.020 1.991 0.033 RESID 58 (K): -3.489 0.107 -0.327 0.785 3.405 0.039 RESID 59 (Q): 1.507 -0.091 0.386 -1.828 -0.062 1.074 RESID 60 (G): -2.625 ----- -0.599 0.501 ----- 0.540 RESID 61 (K): -0.559 -0.126 -1.047 -0.087 0.169 -0.203 RESID 62 (A): 3.527 0.650 2.158 0.164 0.183 0.020 RESID 63 (Y): -0.525 0.361 0.441 2.690 0.863 1.652 RESID 64 (A): -3.604 -0.041 0.197 0.857 0.722 -0.100 RESID 65 (V): -3.654 0.210 -0.025 0.099 0.187 0.452 RESID 66 (N): -0.408 -0.018 1.105 -0.782 -0.556 -0.006 RESID 67 (L): -1.564 -0.548 0.759 1.208 0.632 1.049 RESID 68 (R): 0.198 -0.004 0.660 0.848 0.219 0.388 RESID 69 (I): -1.198 -0.204 0.105 1.665 -0.688 0.115 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 67 Average Difference: 0.467 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 61 Average Difference: 0.041 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 68 Average Difference: -0.115 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 68 Average Difference: -0.374 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 61 Average Difference: -0.188 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 67 Average Difference: -0.164 +/- 0.554 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.536 0.151 RESID 2 (A): C 176.000 176.000 175.994 0.006 RESID 2 (A): CA 52.442 52.442 52.451 -0.009 RESID 2 (A): CB 20.225 20.225 19.961 0.264 RESID 3 (T): N 110.168 110.168 113.960 -3.792 RESID 3 (T): HA 4.792 4.792 4.891 -0.099 RESID 3 (T): C 173.794 173.794 174.264 -0.470 RESID 3 (T): CA 59.089 59.089 59.872 -0.783 RESID 3 (T): CB 72.498 72.498 71.335 1.163 RESID 3 (T): H 7.956 7.956 8.122 -0.166 RESID 4 (N): N 118.442 118.442 119.441 -0.999 RESID 4 (N): HA 3.871 3.871 4.191 -0.320 RESID 4 (N): C 173.681 173.681 173.976 -0.295 RESID 4 (N): CA 54.082 54.082 54.517 -0.435 RESID 4 (N): CB 36.408 36.408 36.753 -0.345 RESID 4 (N): H 9.386 9.386 9.404 -0.018 RESID 5 (I): N 122.631 122.631 119.801 2.830 RESID 5 (I): HA 3.753 3.753 4.087 -0.334 RESID 5 (I): C 174.173 174.173 174.434 -0.261 RESID 5 (I): CA 60.495 60.495 59.844 0.651 RESID 5 (I): CB 37.366 37.366 40.189 -2.823 RESID 5 (I): H 9.014 9.014 8.476 0.538 RESID 6 (V): N 122.517 122.517 123.320 -0.803 RESID 6 (V): HA 4.754 4.754 4.541 0.213 RESID 6 (V): C 176.823 176.823 175.497 1.326 RESID 6 (V): CA 61.460 61.460 60.572 0.888 RESID 6 (V): CB 32.841 32.841 33.185 -0.344 RESID 6 (V): H 7.855 7.855 8.308 -0.453 RESID 7 (G): N 113.132 113.132 113.056 0.076 RESID 7 (G): C 171.769 171.769 171.344 0.425 RESID 7 (G): CA 45.741 45.741 45.682 0.059 RESID 7 (G): H 9.056 9.056 8.412 0.644 RESID 8 (K): N 120.212 120.212 121.699 -1.487 RESID 8 (K): HA 5.471 5.471 5.149 0.322 RESID 8 (K): C 176.350 176.350 176.576 -0.226 RESID 8 (K): CA 54.423 54.423 54.492 -0.069 RESID 8 (K): CB 36.780 36.780 35.460 1.320 RESID 8 (K): H 8.562 8.562 8.651 -0.089 RESID 9 (V): N 124.855 124.855 127.862 -3.007 RESID 9 (V): HA 3.593 3.593 3.795 -0.202 RESID 9 (V): C 175.952 175.952 176.293 -0.341 RESID 9 (V): CA 64.862 64.862 64.103 0.758 RESID 9 (V): CB 31.936 31.936 30.173 1.763 RESID 9 (V): H 9.039 9.039 9.142 -0.103 RESID 10 (K): N 134.578 134.578 130.086 4.492 RESID 10 (K): HA 4.361 4.361 4.286 0.075 RESID 10 (K): C 175.933 175.933 176.164 -0.231 RESID 10 (K): CA 58.407 58.407 58.583 -0.176 RESID 10 (K): CB 35.024 35.024 34.057 0.967 RESID 10 (K): H 9.363 9.363 8.654 0.709 RESID 11 (W): N 111.228 111.228 114.960 -3.732 RESID 11 (W): HA 4.632 4.632 4.833 -0.202 RESID 11 (W): C 173.662 173.662 173.365 0.297 RESID 11 (W): CA 56.137 56.137 56.441 -0.304 RESID 11 (W): CB 31.191 31.191 30.792 0.399 RESID 11 (W): H 7.415 7.415 7.829 -0.414 RESID 12 (Y): N 120.416 120.416 121.851 -1.435 RESID 12 (Y): HA 4.304 4.304 4.968 -0.664 RESID 12 (Y): C 172.620 172.620 173.723 -1.103 RESID 12 (Y): CA 59.943 59.943 58.476 1.467 RESID 12 (Y): CB 41.465 41.465 41.230 0.235 RESID 12 (Y): H 9.060 9.060 8.851 0.209 RESID 13 (N): N 126.878 126.878 125.322 1.556 RESID 13 (N): HA 4.904 4.904 4.948 -0.044 RESID 13 (N): C 174.589 174.589 174.934 -0.345 RESID 13 (N): CA 51.608 51.608 52.261 -0.652 RESID 13 (N): CB 40.613 40.613 40.035 0.577 RESID 13 (N): H 7.864 7.864 8.778 -0.914 RESID 14 (S): N 121.333 121.333 121.027 0.306 RESID 14 (S): HA 4.133 4.133 4.286 -0.153 RESID 14 (S): C 175.517 175.517 175.430 0.087 RESID 14 (S): CA 61.034 61.034 60.733 0.301 RESID 14 (S): CB 63.396 63.396 63.149 0.247 RESID 14 (S): H 9.006 9.006 9.132 -0.126 RESID 15 (T): N 116.728 116.728 115.791 0.937 RESID 15 (T): HA 4.212 4.212 4.300 -0.088 RESID 15 (T): C 175.763 175.763 175.871 -0.108 RESID 15 (T): CA 65.480 65.480 64.490 0.990 RESID 15 (T): CB 68.613 68.613 69.273 -0.660 RESID 15 (T): H 8.154 8.154 7.514 0.640 RESID 16 (K): N 119.073 119.073 119.525 -0.452 RESID 16 (K): HA 4.260 4.260 4.277 -0.017 RESID 16 (K): C 175.839 175.839 176.166 -0.327 RESID 16 (K): CA 56.733 56.733 56.682 0.051 RESID 16 (K): CB 33.427 33.427 33.111 0.316 RESID 16 (K): H 7.565 7.565 8.627 -1.062 RESID 17 (N): N 110.790 110.790 113.613 -2.823 RESID 17 (N): HA 4.056 4.056 4.153 -0.097 RESID 17 (N): C 172.507 172.507 173.456 -0.949 RESID 17 (N): CA 54.765 54.765 53.806 0.959 RESID 17 (N): CB 36.993 36.993 37.352 -0.359 RESID 17 (N): H 7.891 7.891 7.787 0.104 RESID 18 (F): N 111.403 111.403 115.247 -3.844 RESID 18 (F): HA 5.122 5.122 5.549 -0.427 RESID 18 (F): C 172.109 172.109 175.036 -2.927 RESID 18 (F): CA 56.736 56.736 56.388 0.348 RESID 18 (F): CB 41.944 41.944 43.212 -1.268 RESID 18 (F): H 7.145 7.145 7.062 0.083 RESID 19 (G): N 105.679 105.679 106.818 -1.139 RESID 19 (G): C 170.671 170.671 171.646 -0.975 RESID 19 (G): CA 45.354 45.354 45.134 0.220 RESID 19 (G): H 8.344 8.344 7.899 0.445 RESID 20 (F): N 114.385 114.385 117.035 -2.650 RESID 20 (F): HA 5.348 5.348 5.346 0.002 RESID 20 (F): C 174.684 174.684 174.271 0.413 RESID 20 (F): CA 56.692 56.692 56.664 0.028 RESID 20 (F): CB 45.138 45.138 44.559 0.580 RESID 20 (F): H 7.938 7.938 8.009 -0.071 RESID 21 (I): N 122.983 122.983 118.870 4.113 RESID 21 (I): HA 4.234 4.234 4.878 -0.644 RESID 21 (I): C 174.362 174.362 173.732 0.630 RESID 21 (I): CA 59.963 59.963 60.768 -0.805 RESID 21 (I): CB 41.465 41.465 41.835 -0.370 RESID 21 (I): H 9.512 9.512 8.502 1.010 RESID 22 (E): N 126.299 126.299 123.595 2.704 RESID 22 (E): HA 4.866 4.866 4.972 -0.106 RESID 22 (E): C 176.463 176.463 174.887 1.576 RESID 22 (E): CA 54.637 54.637 54.694 -0.057 RESID 22 (E): CB 32.256 32.256 33.534 -1.278 RESID 22 (E): H 9.188 9.188 9.069 0.119 RESID 23 (Q): N 125.044 125.044 122.464 2.580 RESID 23 (Q): HA 4.603 4.603 4.585 0.018 RESID 23 (Q): C 176.463 176.463 176.555 -0.092 RESID 23 (Q): CA 57.010 57.010 54.995 2.015 RESID 23 (Q): CB 31.723 31.723 30.345 1.378 RESID 23 (Q): H 9.368 9.368 8.734 0.634 RESID 24 (D): N 123.911 123.911 123.150 0.761 RESID 24 (D): HA 4.589 4.589 4.383 0.206 RESID 24 (D): C 177.069 177.069 176.705 0.364 RESID 24 (D): CA 55.920 55.920 56.976 -1.056 RESID 24 (D): CB 41.566 41.566 40.585 0.981 RESID 24 (D): H 8.812 8.812 8.997 -0.185 RESID 25 (N): N 114.649 114.649 116.245 -1.596 RESID 25 (N): HA 4.622 4.622 4.728 -0.106 RESID 25 (N): C 176.236 176.236 175.610 0.626 RESID 25 (N): CA 53.460 53.460 52.921 0.539 RESID 25 (N): CB 38.978 38.978 38.270 0.708 RESID 25 (N): H 8.387 8.387 8.116 0.271 RESID 26 (G): N 107.807 107.807 106.848 0.959 RESID 26 (G): C 175.119 175.119 174.673 0.446 RESID 26 (G): CA 45.718 45.718 44.993 0.725 RESID 26 (G): H 8.136 8.136 8.108 0.028 RESID 27 (G): N 106.991 106.991 108.148 -1.157 RESID 27 (G): C 173.340 173.340 174.063 -0.723 RESID 27 (G): CA 44.802 44.802 45.697 -0.895 RESID 27 (G): H 8.028 8.028 8.106 -0.078 RESID 28 (K): N 120.252 120.252 119.809 0.443 RESID 28 (K): HA 4.283 4.283 4.604 -0.321 RESID 28 (K): C 176.160 176.160 174.861 1.299 RESID 28 (K): CA 56.435 56.435 55.022 1.413 RESID 28 (K): CB 33.640 33.640 35.026 -1.386 RESID 28 (K): H 8.279 8.279 8.108 0.171 RESID 29 (D): N 121.058 121.058 121.386 -0.328 RESID 29 (D): HA 4.979 4.979 4.935 0.044 RESID 29 (D): C 176.463 176.463 174.838 1.625 RESID 29 (D): CA 55.066 55.066 54.043 1.023 RESID 29 (D): CB 41.305 41.305 40.894 0.411 RESID 29 (D): H 8.398 8.398 8.658 -0.260 RESID 30 (V): N 121.758 121.758 123.389 -1.631 RESID 30 (V): HA 4.283 4.283 4.543 -0.260 RESID 30 (V): C 174.703 174.703 173.384 1.319 RESID 30 (V): CA 61.504 61.504 59.844 1.660 RESID 30 (V): CB 34.811 34.811 33.876 0.935 RESID 30 (V): H 9.188 9.188 7.706 1.482 RESID 31 (F): N 129.568 129.568 126.901 2.667 RESID 31 (F): HA 4.131 4.131 4.389 -0.258 RESID 31 (F): C 173.226 173.226 173.618 -0.392 RESID 31 (F): CA 58.774 58.774 54.496 4.278 RESID 31 (F): CB 40.773 40.773 38.954 1.819 RESID 31 (F): H 8.631 8.631 8.077 0.554 RESID 32 (V): N 123.423 123.423 122.323 1.100 RESID 32 (V): HA 4.720 4.720 4.195 0.525 RESID 32 (V): C 171.277 171.277 174.155 -2.878 RESID 32 (V): CA 58.953 58.953 60.355 -1.402 RESID 32 (V): CB 34.704 34.704 34.091 0.613 RESID 32 (V): H 7.923 7.923 8.194 -0.271 RESID 33 (H): N 127.520 127.520 127.789 -0.269 RESID 33 (H): HA 4.878 4.878 5.526 -0.648 RESID 33 (H): C 176.047 176.047 176.081 -0.034 RESID 33 (H): CA 56.412 56.412 53.692 2.720 RESID 33 (H): CB 34.811 34.811 33.229 1.582 RESID 33 (H): H 9.433 9.433 8.360 1.073 RESID 34 (K): N 126.435 126.435 123.171 3.264 RESID 34 (K): HA 3.971 3.971 3.827 0.144 RESID 34 (K): C 176.899 176.899 177.501 -0.602 RESID 34 (K): CA 59.599 59.599 59.210 0.389 RESID 34 (K): CB 34.119 34.119 32.107 2.012 RESID 34 (K): H 7.636 7.636 7.542 0.094 RESID 35 (S): N 115.715 115.715 114.800 0.915 RESID 35 (S): HA 4.296 4.296 4.283 0.013 RESID 35 (S): C 177.883 177.883 176.264 1.619 RESID 35 (S): CA 61.904 61.904 61.272 0.632 RESID 35 (S): CB 60.694 60.694 62.497 -1.803 RESID 35 (S): H 9.826 9.826 7.677 2.149 RESID 36 (A): N 125.372 125.372 123.350 2.022 RESID 36 (A): HA 4.474 4.474 4.256 0.218 RESID 36 (A): C 180.060 180.060 179.482 0.578 RESID 36 (A): CA 54.875 54.875 54.950 -0.075 RESID 36 (A): CB 19.480 19.480 18.258 1.222 RESID 36 (A): H 7.894 7.894 7.842 0.052 RESID 37 (V): N 123.658 123.658 120.133 3.525 RESID 37 (V): HA 3.231 3.231 3.531 -0.300 RESID 37 (V): C 177.788 177.788 177.519 0.269 RESID 37 (V): CA 67.299 67.299 66.822 0.477 RESID 37 (V): CB 31.723 31.723 31.593 0.130 RESID 37 (V): H 7.375 7.375 7.284 0.091 RESID 38 (D): N 119.153 119.153 120.036 -0.883 RESID 38 (D): HA 4.455 4.455 4.312 0.143 RESID 38 (D): C 181.139 181.139 177.932 3.207 RESID 38 (D): CA 57.034 57.034 57.202 -0.168 RESID 38 (D): CB 40.347 40.347 40.251 0.096 RESID 38 (D): H 9.013 9.013 8.619 0.394 RESID 39 (A): N 122.566 122.566 120.395 2.171 RESID 39 (A): HA 4.209 4.209 4.214 -0.005 RESID 39 (A): C 178.545 178.545 177.741 0.804 RESID 39 (A): CA 54.958 54.958 53.883 1.075 RESID 39 (A): CB 17.990 17.990 19.109 -1.119 RESID 39 (A): H 7.950 7.950 7.611 0.339 RESID 40 (A): N 118.104 118.104 118.567 -0.463 RESID 40 (A): HA 4.531 4.531 4.433 0.098 RESID 40 (A): C 177.523 177.523 177.231 0.292 RESID 40 (A): CA 52.177 52.177 51.472 0.705 RESID 40 (A): CB 19.853 19.853 21.127 -1.274 RESID 40 (A): H 7.261 7.261 7.392 -0.131 RESID 41 (G): N 107.328 107.328 108.720 -1.392 RESID 41 (G): C 174.362 174.362 174.506 -0.144 RESID 41 (G): CA 45.743 45.743 45.534 0.209 RESID 41 (G): H 8.067 8.067 8.221 -0.154 RESID 42 (L): N 118.370 118.370 120.553 -2.183 RESID 42 (L): HA 4.498 4.498 4.379 0.119 RESID 42 (L): C 176.766 176.766 177.363 -0.597 RESID 42 (L): CA 53.440 53.440 55.017 -1.577 RESID 42 (L): CB 43.807 43.807 42.529 1.278 RESID 42 (L): H 7.326 7.326 7.477 -0.151 RESID 43 (H): N 117.293 117.293 123.836 -6.543 RESID 43 (H): HA 4.556 4.556 4.447 0.109 RESID 43 (H): C 174.457 174.457 174.977 -0.520 RESID 43 (H): CA 57.054 57.054 57.880 -0.826 RESID 43 (H): CB 29.860 29.860 30.533 -0.673 RESID 43 (H): H 8.920 8.920 8.548 0.372 RESID 44 (S): N 110.393 110.393 112.611 -2.218 RESID 44 (S): HA 4.063 4.063 4.569 -0.506 RESID 44 (S): C 171.920 171.920 172.559 -0.639 RESID 44 (S): CA 57.034 57.034 57.682 -0.648 RESID 44 (S): CB 63.981 63.981 65.962 -1.981 RESID 44 (S): H 7.644 7.644 8.010 -0.366 RESID 45 (L): N 117.296 117.296 121.891 -4.595 RESID 45 (L): HA 4.593 4.593 4.710 -0.117 RESID 45 (L): C 174.760 174.760 175.082 -0.322 RESID 45 (L): CA 53.546 53.546 54.456 -0.910 RESID 45 (L): CB 45.191 45.191 44.621 0.570 RESID 45 (L): H 6.549 6.549 8.428 -1.879 RESID 46 (E): N 119.812 119.812 120.681 -0.869 RESID 46 (E): HA 4.588 4.588 4.722 -0.134 RESID 46 (E): C 175.422 175.422 175.596 -0.174 RESID 46 (E): CA 54.359 54.359 54.470 -0.111 RESID 46 (E): CB 32.256 32.256 32.065 0.191 RESID 46 (E): H 8.389 8.389 8.287 0.102 RESID 47 (E): N 121.908 121.908 120.446 1.462 RESID 47 (E): HA 3.566 3.566 4.298 -0.732 RESID 47 (E): C 177.391 177.391 177.334 0.057 RESID 47 (E): CA 58.594 58.594 56.563 2.031 RESID 47 (E): CB 29.594 29.594 29.866 -0.272 RESID 47 (E): H 8.737 8.737 8.603 0.134 RESID 48 (G): N 113.495 113.495 110.576 2.919 RESID 48 (G): C 173.946 173.946 174.288 -0.342 RESID 48 (G): CA 45.449 45.449 45.046 0.403 RESID 48 (G): H 9.059 9.059 8.648 0.411 RESID 49 (Q): N 119.986 119.986 121.665 -1.679 RESID 49 (Q): HA 4.213 4.213 4.434 -0.221 RESID 49 (Q): C 175.744 175.744 174.944 0.800 RESID 49 (Q): CA 56.993 56.993 55.413 1.580 RESID 49 (Q): CB 30.552 30.552 29.694 0.858 RESID 49 (Q): H 7.770 7.770 7.643 0.127 RESID 50 (D): N 125.478 125.478 123.615 1.863 RESID 50 (D): HA 5.243 5.243 4.960 0.283 RESID 50 (D): C 175.914 175.914 175.183 0.731 RESID 50 (D): CA 55.322 55.322 54.994 0.328 RESID 50 (D): CB 42.636 42.636 42.742 -0.106 RESID 50 (D): H 8.608 8.608 8.643 -0.035 RESID 51 (V): N 117.833 117.833 123.017 -5.184 RESID 51 (V): HA 5.161 5.161 4.813 0.348 RESID 51 (V): C 172.980 172.980 173.427 -0.447 RESID 51 (V): CA 59.344 59.344 59.665 -0.321 RESID 51 (V): CB 36.833 36.833 36.419 0.414 RESID 51 (V): H 8.793 8.793 9.201 -0.408 RESID 52 (I): N 123.702 123.702 125.636 -1.934 RESID 52 (I): HA 5.256 5.256 5.344 -0.088 RESID 52 (I): C 174.741 174.741 175.239 -0.498 RESID 52 (I): CA 59.642 59.642 59.630 0.012 RESID 52 (I): CB 40.775 40.775 39.234 1.541 RESID 52 (I): H 8.990 8.990 9.001 -0.011 RESID 53 (F): N 122.138 122.138 122.541 -0.403 RESID 53 (F): HA 5.226 5.226 5.762 -0.536 RESID 53 (F): C 171.371 171.371 173.337 -1.966 RESID 53 (F): CA 55.794 55.794 55.006 0.788 RESID 53 (F): CB 41.678 41.678 41.606 0.072 RESID 53 (F): H 9.115 9.115 8.167 0.948 RESID 54 (D): N 117.945 117.945 117.912 0.033 RESID 54 (D): HA 5.175 5.175 4.937 0.238 RESID 54 (D): C 174.476 174.476 174.113 0.363 RESID 54 (D): CA 52.157 52.157 53.609 -1.452 RESID 54 (D): CB 42.689 42.689 45.496 -2.808 RESID 54 (D): H 8.955 8.955 9.139 -0.184 RESID 55 (L): N 122.822 122.822 122.103 0.719 RESID 55 (L): HA 5.269 5.269 5.021 0.248 RESID 55 (L): C 176.160 176.160 174.251 1.909 RESID 55 (L): CA 54.513 54.513 53.464 1.049 RESID 55 (L): CB 46.096 46.096 45.961 0.135 RESID 55 (L): H 8.539 8.539 8.777 -0.238 RESID 56 (E): N 127.126 127.126 125.876 1.250 RESID 56 (E): HA 4.681 4.681 4.649 0.032 RESID 56 (E): C 174.286 174.286 174.245 0.041 RESID 56 (E): CA 55.110 55.110 53.551 1.559 RESID 56 (E): CB 33.533 33.533 33.075 0.458 RESID 56 (E): H 9.114 9.114 8.099 1.015 RESID 57 (E): N 123.991 123.991 124.224 -0.233 RESID 57 (E): HA 5.305 5.305 4.629 0.676 RESID 57 (E): C 176.141 176.141 176.533 -0.392 RESID 57 (E): CA 55.322 55.322 55.793 -0.471 RESID 57 (E): CB 32.149 32.149 31.084 1.065 RESID 57 (E): H 8.602 8.602 8.637 -0.035 RESID 58 (K): N 123.941 123.941 124.661 -0.720 RESID 58 (K): HA 4.641 4.641 4.592 0.049 RESID 58 (K): C 176.028 176.028 175.974 0.054 RESID 58 (K): CA 56.049 56.049 55.783 0.266 RESID 58 (K): CB 35.449 35.449 32.985 2.464 RESID 58 (K): H 8.885 8.885 8.939 -0.054 RESID 59 (Q): N 123.860 123.860 117.475 6.385 RESID 59 (Q): HA 3.972 3.972 4.156 -0.184 RESID 59 (Q): C 175.933 175.933 175.735 0.198 RESID 59 (Q): CA 56.819 56.819 56.183 0.636 RESID 59 (Q): CB 27.145 27.145 28.512 -1.367 RESID 59 (Q): H 9.521 9.521 8.396 1.125 RESID 60 (G): N 104.690 104.690 111.858 -7.168 RESID 60 (G): C 173.794 173.794 174.198 -0.404 RESID 60 (G): CA 45.741 45.741 45.121 0.620 RESID 60 (G): H 8.774 8.774 8.736 0.038 RESID 61 (K): N 121.572 121.572 123.366 -1.794 RESID 61 (K): HA 4.656 4.656 4.629 0.027 RESID 61 (K): C 173.964 173.964 175.458 -1.494 RESID 61 (K): CA 55.087 55.087 55.368 -0.281 RESID 61 (K): CB 35.130 35.130 33.415 1.715 RESID 61 (K): H 7.879 7.879 7.959 -0.080 RESID 62 (A): N 125.544 125.544 124.130 1.414 RESID 62 (A): HA 5.180 5.180 4.724 0.456 RESID 62 (A): C 176.652 176.652 175.054 1.598 RESID 62 (A): CA 51.236 51.236 50.594 0.642 RESID 62 (A): CB 21.184 21.184 21.246 -0.062 RESID 62 (A): H 8.371 8.371 8.370 0.001 RESID 63 (Y): N 121.046 121.046 121.178 -0.132 RESID 63 (Y): HA 5.372 5.372 5.028 0.344 RESID 63 (Y): C 173.851 173.851 173.501 0.350 RESID 63 (Y): CA 56.689 56.689 53.919 2.770 RESID 63 (Y): CB 41.198 41.198 40.249 0.949 RESID 63 (Y): H 9.100 9.100 7.829 1.271 RESID 64 (A): N 122.631 122.631 126.184 -3.553 RESID 64 (A): HA 5.055 5.055 5.034 0.021 RESID 64 (A): C 176.255 176.255 176.417 -0.162 RESID 64 (A): CA 51.087 51.087 51.092 -0.005 RESID 64 (A): CB 20.438 20.438 19.334 1.104 RESID 64 (A): H 8.530 8.530 8.450 0.080 RESID 65 (V): N 114.139 114.139 117.275 -3.136 RESID 65 (V): HA 4.736 4.736 4.514 0.222 RESID 65 (V): C 174.892 174.892 174.896 -0.004 RESID 65 (V): CA 59.063 59.063 59.154 -0.091 RESID 65 (V): CB 36.195 36.195 36.042 0.153 RESID 65 (V): H 9.166 9.166 8.957 0.209 RESID 66 (N): N 118.454 118.454 119.012 -0.558 RESID 66 (N): HA 4.348 4.348 4.370 -0.022 RESID 66 (N): C 175.214 175.214 174.043 1.171 RESID 66 (N): CA 53.183 53.183 53.951 -0.768 RESID 66 (N): CB 36.621 36.621 37.111 -0.490 RESID 66 (N): H 8.869 8.869 8.783 0.086 RESID 67 (L): N 118.296 118.296 119.869 -1.573 RESID 67 (L): HA 4.503 4.503 4.655 -0.152 RESID 67 (L): C 177.561 177.561 176.668 0.893 RESID 67 (L): CA 56.134 56.134 55.211 0.923 RESID 67 (L): CB 43.221 43.221 42.359 0.862 RESID 67 (L): H 8.499 8.499 7.613 0.886 RESID 68 (R): N 123.530 123.530 123.359 0.171 RESID 68 (R): HA 4.575 4.575 4.710 -0.135 RESID 68 (R): C 174.703 174.703 174.117 0.586 RESID 68 (R): CA 55.341 55.341 54.143 1.198 RESID 68 (R): CB 34.172 34.172 33.772 0.400 RESID 68 (R): H 9.383 9.383 8.823 0.560 RESID 69 (I): N 120.665 120.665 121.463 -0.798 RESID 69 (I): HA 4.463 4.463 4.385 0.078 RESID 69 (I): C 175.801 175.801 175.771 0.030 RESID 69 (I): CA 60.220 60.220 59.251 0.970 RESID 69 (I): CB 38.005 38.005 38.544 -0.539 RESID 69 (I): H 8.580 8.580 8.421 0.159 N HA C CA CB H RESID 3 (T): -3.792 -0.099 -0.470 -0.783 1.163 -0.166 RESID 4 (N): -0.999 -0.320 -0.295 -0.435 -0.345 -0.018 RESID 5 (I): 2.830 -0.334 -0.261 0.651 -2.823 0.538 RESID 6 (V): -0.803 0.213 1.326 0.888 -0.344 -0.453 RESID 7 (G): 0.076 ----- 0.425 0.059 ----- 0.644 RESID 8 (K): -1.487 0.322 -0.226 -0.069 1.320 -0.089 RESID 9 (V): -3.007 -0.202 -0.341 0.758 1.763 -0.103 RESID 10 (K): 4.492 0.075 -0.231 -0.176 0.967 0.709 RESID 11 (W): -3.732 -0.202 0.297 -0.304 0.399 -0.414 RESID 12 (Y): -1.435 -0.664 -1.103 1.467 0.235 0.209 RESID 13 (N): 1.556 -0.044 -0.345 -0.652 0.577 -0.914 RESID 14 (S): 0.306 -0.153 0.087 0.301 0.247 -0.126 RESID 15 (T): 0.937 -0.088 -0.108 0.990 -0.660 0.640 RESID 16 (K): -0.452 -0.017 -0.327 0.051 0.316 -1.062 RESID 17 (N): -2.823 -0.097 -0.949 0.959 -0.359 0.104 RESID 18 (F): -3.844 -0.427 -2.927 0.348 -1.268 0.083 RESID 19 (G): -1.139 ----- -0.975 0.220 ----- 0.445 RESID 20 (F): -2.650 0.002 0.413 0.028 0.580 -0.071 RESID 21 (I): 4.113 -0.644 0.630 -0.805 -0.370 1.010 RESID 22 (E): 2.704 -0.106 1.576 -0.057 -1.278 0.119 RESID 23 (Q): 2.580 0.018 -0.092 2.015 1.378 0.634 RESID 24 (D): 0.761 0.206 0.364 -1.056 0.981 -0.185 RESID 25 (N): -1.596 -0.106 0.626 0.539 0.708 0.271 RESID 26 (G): 0.959 ----- 0.446 0.725 ----- 0.028 RESID 27 (G): -1.157 ----- -0.723 -0.895 ----- -0.078 RESID 28 (K): 0.443 -0.321 1.299 1.413 -1.386 0.171 RESID 29 (D): -0.328 0.044 1.625 1.023 0.411 -0.260 RESID 30 (V): -1.631 -0.260 1.319 1.660 0.935 1.482 RESID 31 (F): 2.667 -0.258 -0.392 4.278 1.819 0.554 RESID 32 (V): 1.100 0.525 -2.878 -1.402 0.613 -0.271 RESID 33 (H): -0.269 -0.648 -0.034 2.720 1.582 1.073 RESID 34 (K): 3.264 0.144 -0.602 0.389 2.012 0.094 RESID 35 (S): 0.915 0.013 1.619 0.632 -1.803 2.149 RESID 36 (A): 2.022 0.218 0.578 -0.075 1.222 0.052 RESID 37 (V): 3.525 -0.300 0.269 0.477 0.130 0.091 RESID 38 (D): -0.883 0.143 3.207 -0.168 0.096 0.394 RESID 39 (A): 2.171 -0.005 0.804 1.075 -1.119 0.339 RESID 40 (A): -0.463 0.098 0.292 0.705 -1.274 -0.131 RESID 41 (G): -1.392 ----- -0.144 0.209 ----- -0.154 RESID 42 (L): -2.183 0.119 -0.597 -1.577 1.278 -0.151 RESID 43 (H): -6.543 0.109 -0.520 -0.826 -0.673 0.372 RESID 44 (S): -2.218 -0.506 -0.639 -0.648 -1.981 -0.366 RESID 45 (L): -4.595 -0.117 -0.322 -0.910 0.570 -1.879 RESID 46 (E): -0.869 -0.134 -0.174 -0.111 0.191 0.102 RESID 47 (E): 1.462 -0.732 0.057 2.031 -0.272 0.134 RESID 48 (G): 2.919 ----- -0.342 0.403 ----- 0.411 RESID 49 (Q): -1.679 -0.221 0.800 1.580 0.858 0.127 RESID 50 (D): 1.863 0.283 0.731 0.328 -0.106 -0.035 RESID 51 (V): -5.184 0.348 -0.447 -0.321 0.414 -0.408 RESID 52 (I): -1.934 -0.088 -0.498 0.012 1.541 -0.011 RESID 53 (F): -0.403 -0.536 -1.966 0.788 0.072 0.948 RESID 54 (D): 0.033 0.238 0.363 -1.452 -2.808 -0.184 RESID 55 (L): 0.719 0.248 1.909 1.049 0.135 -0.238 RESID 56 (E): 1.250 0.032 0.041 1.559 0.458 1.015 RESID 57 (E): -0.233 0.676 -0.392 -0.471 1.065 -0.035 RESID 58 (K): -0.720 0.049 0.054 0.266 2.464 -0.054 RESID 59 (Q): 6.385 -0.184 0.198 0.636 -1.367 1.125 RESID 60 (G): -7.168 ----- -0.404 0.620 ----- 0.038 RESID 61 (K): -1.794 0.027 -1.494 -0.281 1.715 -0.080 RESID 62 (A): 1.414 0.456 1.598 0.642 -0.062 0.001 RESID 63 (Y): -0.132 0.344 0.350 2.770 0.949 1.271 RESID 64 (A): -3.553 0.021 -0.162 -0.005 1.104 0.080 RESID 65 (V): -3.136 0.222 -0.004 -0.091 0.153 0.209 RESID 66 (N): -0.558 -0.022 1.171 -0.768 -0.490 0.086 RESID 67 (L): -1.573 -0.152 0.893 0.923 0.862 0.886 RESID 68 (R): 0.171 -0.135 0.586 1.198 0.400 0.560 RESID 69 (I): -0.798 0.078 0.030 0.970 -0.539 0.159 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 67 Average Difference: 0.381 +/- 2.546 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 61 Average Difference: 0.044 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 68 Average Difference: -0.068 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 68 Average Difference: -0.382 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 61 Average Difference: -0.207 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 67 Average Difference: -0.170 +/- 0.590 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.670 0.017 RESID 2 (A): C 176.000 176.000 175.238 0.762 RESID 2 (A): CA 52.442 52.442 52.402 0.040 RESID 2 (A): CB 20.225 20.225 21.025 -0.800 RESID 3 (T): N 110.168 110.168 115.124 -4.956 RESID 3 (T): HA 4.792 4.792 5.152 -0.360 RESID 3 (T): C 173.794 173.794 174.720 -0.926 RESID 3 (T): CA 59.089 59.089 59.987 -0.898 RESID 3 (T): CB 72.498 72.498 70.126 2.372 RESID 3 (T): H 7.956 7.956 8.125 -0.169 RESID 4 (N): N 118.442 118.442 119.403 -0.961 RESID 4 (N): HA 3.871 3.871 4.202 -0.331 RESID 4 (N): C 173.681 173.681 173.917 -0.236 RESID 4 (N): CA 54.082 54.082 54.461 -0.379 RESID 4 (N): CB 36.408 36.408 36.770 -0.361 RESID 4 (N): H 9.386 9.386 9.266 0.120 RESID 5 (I): N 122.631 122.631 119.695 2.936 RESID 5 (I): HA 3.753 3.753 4.100 -0.347 RESID 5 (I): C 174.173 174.173 174.419 -0.246 RESID 5 (I): CA 60.495 60.495 59.683 0.812 RESID 5 (I): CB 37.366 37.366 40.400 -3.034 RESID 5 (I): H 9.014 9.014 8.462 0.552 RESID 6 (V): N 122.517 122.517 123.435 -0.918 RESID 6 (V): HA 4.754 4.754 4.295 0.459 RESID 6 (V): C 176.823 176.823 175.624 1.199 RESID 6 (V): CA 61.460 61.460 60.939 0.521 RESID 6 (V): CB 32.841 32.841 32.715 0.126 RESID 6 (V): H 7.855 7.855 8.327 -0.472 RESID 7 (G): N 113.132 113.132 113.121 0.011 RESID 7 (G): C 171.769 171.769 171.319 0.450 RESID 7 (G): CA 45.741 45.741 45.691 0.050 RESID 7 (G): H 9.056 9.056 8.461 0.595 RESID 8 (K): N 120.212 120.212 120.160 0.052 RESID 8 (K): HA 5.471 5.471 5.259 0.212 RESID 8 (K): C 176.350 176.350 175.870 0.480 RESID 8 (K): CA 54.423 54.423 54.087 0.336 RESID 8 (K): CB 36.780 36.780 36.781 -0.001 RESID 8 (K): H 8.562 8.562 8.977 -0.415 RESID 9 (V): N 124.855 124.855 127.178 -2.323 RESID 9 (V): HA 3.593 3.593 3.826 -0.233 RESID 9 (V): C 175.952 175.952 176.270 -0.318 RESID 9 (V): CA 64.862 64.862 63.931 0.931 RESID 9 (V): CB 31.936 31.936 30.224 1.712 RESID 9 (V): H 9.039 9.039 9.078 -0.039 RESID 10 (K): N 134.578 134.578 130.232 4.346 RESID 10 (K): HA 4.361 4.361 4.255 0.106 RESID 10 (K): C 175.933 175.933 176.164 -0.231 RESID 10 (K): CA 58.407 58.407 58.672 -0.265 RESID 10 (K): CB 35.024 35.024 33.977 1.047 RESID 10 (K): H 9.363 9.363 8.563 0.800 RESID 11 (W): N 111.228 111.228 115.202 -3.974 RESID 11 (W): HA 4.632 4.632 4.829 -0.197 RESID 11 (W): C 173.662 173.662 173.378 0.284 RESID 11 (W): CA 56.137 56.137 56.340 -0.203 RESID 11 (W): CB 31.191 31.191 30.514 0.677 RESID 11 (W): H 7.415 7.415 7.608 -0.193 RESID 12 (Y): N 120.416 120.416 121.398 -0.982 RESID 12 (Y): HA 4.304 4.304 4.725 -0.421 RESID 12 (Y): C 172.620 172.620 173.772 -1.152 RESID 12 (Y): CA 59.943 59.943 58.270 1.673 RESID 12 (Y): CB 41.465 41.465 41.704 -0.239 RESID 12 (Y): H 9.060 9.060 8.988 0.072 RESID 13 (N): N 126.878 126.878 126.527 0.351 RESID 13 (N): HA 4.904 4.904 5.002 -0.098 RESID 13 (N): C 174.589 174.589 175.327 -0.738 RESID 13 (N): CA 51.608 51.608 51.943 -0.335 RESID 13 (N): CB 40.613 40.613 38.396 2.217 RESID 13 (N): H 7.864 7.864 8.571 -0.707 RESID 14 (S): N 121.333 121.333 119.435 1.898 RESID 14 (S): HA 4.133 4.133 4.110 0.023 RESID 14 (S): C 175.517 175.517 175.070 0.447 RESID 14 (S): CA 61.034 61.034 61.235 -0.201 RESID 14 (S): CB 63.396 63.396 63.175 0.221 RESID 14 (S): H 9.006 9.006 8.848 0.158 RESID 15 (T): N 116.728 116.728 112.668 4.060 RESID 15 (T): HA 4.212 4.212 4.160 0.052 RESID 15 (T): C 175.763 175.763 174.880 0.883 RESID 15 (T): CA 65.480 65.480 64.248 1.232 RESID 15 (T): CB 68.613 68.613 68.722 -0.109 RESID 15 (T): H 8.154 8.154 7.916 0.238 RESID 16 (K): N 119.073 119.073 119.261 -0.188 RESID 16 (K): HA 4.260 4.260 4.384 -0.124 RESID 16 (K): C 175.839 175.839 175.891 -0.052 RESID 16 (K): CA 56.733 56.733 55.885 0.848 RESID 16 (K): CB 33.427 33.427 33.300 0.126 RESID 16 (K): H 7.565 7.565 7.170 0.395 RESID 17 (N): N 110.790 110.790 114.011 -3.221 RESID 17 (N): HA 4.056 4.056 4.288 -0.232 RESID 17 (N): C 172.507 172.507 173.466 -0.959 RESID 17 (N): CA 54.765 54.765 54.262 0.503 RESID 17 (N): CB 36.993 36.993 37.662 -0.669 RESID 17 (N): H 7.891 7.891 7.702 0.189 RESID 18 (F): N 111.403 111.403 112.195 -0.792 RESID 18 (F): HA 5.122 5.122 5.929 -0.807 RESID 18 (F): C 172.109 172.109 174.072 -1.963 RESID 18 (F): CA 56.736 56.736 55.671 1.065 RESID 18 (F): CB 41.944 41.944 42.320 -0.376 RESID 18 (F): H 7.145 7.145 7.142 0.003 RESID 19 (G): N 105.679 105.679 106.382 -0.703 RESID 19 (G): C 170.671 170.671 171.645 -0.974 RESID 19 (G): CA 45.354 45.354 45.134 0.220 RESID 19 (G): H 8.344 8.344 8.719 -0.375 RESID 20 (F): N 114.385 114.385 117.271 -2.886 RESID 20 (F): HA 5.348 5.348 5.285 0.063 RESID 20 (F): C 174.684 174.684 174.280 0.404 RESID 20 (F): CA 56.692 56.692 56.756 -0.064 RESID 20 (F): CB 45.138 45.138 44.378 0.760 RESID 20 (F): H 7.938 7.938 8.266 -0.328 RESID 21 (I): N 122.983 122.983 118.907 4.076 RESID 21 (I): HA 4.234 4.234 4.930 -0.696 RESID 21 (I): C 174.362 174.362 173.671 0.691 RESID 21 (I): CA 59.963 59.963 60.543 -0.580 RESID 21 (I): CB 41.465 41.465 42.167 -0.702 RESID 21 (I): H 9.512 9.512 8.539 0.973 RESID 22 (E): N 126.299 126.299 122.959 3.340 RESID 22 (E): HA 4.866 4.866 5.017 -0.151 RESID 22 (E): C 176.463 176.463 174.837 1.626 RESID 22 (E): CA 54.637 54.637 54.517 0.120 RESID 22 (E): CB 32.256 32.256 33.667 -1.411 RESID 22 (E): H 9.188 9.188 9.066 0.122 RESID 23 (Q): N 125.044 125.044 122.138 2.906 RESID 23 (Q): HA 4.603 4.603 4.646 -0.043 RESID 23 (Q): C 176.463 176.463 176.192 0.271 RESID 23 (Q): CA 57.010 57.010 55.097 1.913 RESID 23 (Q): CB 31.723 31.723 30.384 1.339 RESID 23 (Q): H 9.368 9.368 8.662 0.706 RESID 24 (D): N 123.911 123.911 122.496 1.415 RESID 24 (D): HA 4.589 4.589 4.416 0.173 RESID 24 (D): C 177.069 177.069 176.678 0.391 RESID 24 (D): CA 55.920 55.920 56.372 -0.452 RESID 24 (D): CB 41.566 41.566 40.649 0.917 RESID 24 (D): H 8.812 8.812 8.901 -0.089 RESID 25 (N): N 114.649 114.649 115.997 -1.348 RESID 25 (N): HA 4.622 4.622 4.673 -0.051 RESID 25 (N): C 176.236 176.236 175.351 0.885 RESID 25 (N): CA 53.460 53.460 53.222 0.238 RESID 25 (N): CB 38.978 38.978 38.685 0.293 RESID 25 (N): H 8.387 8.387 8.175 0.212 RESID 26 (G): N 107.807 107.807 108.149 -0.342 RESID 26 (G): C 175.119 175.119 174.375 0.744 RESID 26 (G): CA 45.718 45.718 45.048 0.670 RESID 26 (G): H 8.136 8.136 8.138 -0.002 RESID 27 (G): N 106.991 106.991 108.262 -1.271 RESID 27 (G): C 173.340 173.340 174.218 -0.878 RESID 27 (G): CA 44.802 44.802 44.355 0.447 RESID 27 (G): H 8.028 8.028 7.810 0.218 RESID 28 (K): N 120.252 120.252 119.975 0.277 RESID 28 (K): HA 4.283 4.283 4.360 -0.077 RESID 28 (K): C 176.160 176.160 175.957 0.203 RESID 28 (K): CA 56.435 56.435 56.090 0.345 RESID 28 (K): CB 33.640 33.640 33.361 0.279 RESID 28 (K): H 8.279 8.279 8.328 -0.049 RESID 29 (D): N 121.058 121.058 122.139 -1.081 RESID 29 (D): HA 4.979 4.979 4.700 0.279 RESID 29 (D): C 176.463 176.463 175.595 0.868 RESID 29 (D): CA 55.066 55.066 54.707 0.359 RESID 29 (D): CB 41.305 41.305 40.577 0.728 RESID 29 (D): H 8.398 8.398 8.574 -0.176 RESID 30 (V): N 121.758 121.758 124.424 -2.666 RESID 30 (V): HA 4.283 4.283 4.562 -0.279 RESID 30 (V): C 174.703 174.703 173.824 0.879 RESID 30 (V): CA 61.504 61.504 59.791 1.713 RESID 30 (V): CB 34.811 34.811 33.842 0.970 RESID 30 (V): H 9.188 9.188 7.950 1.238 RESID 31 (F): N 129.568 129.568 127.163 2.405 RESID 31 (F): HA 4.131 4.131 4.430 -0.299 RESID 31 (F): C 173.226 173.226 173.575 -0.349 RESID 31 (F): CA 58.774 58.774 54.427 4.347 RESID 31 (F): CB 40.773 40.773 39.068 1.705 RESID 31 (F): H 8.631 8.631 8.660 -0.029 RESID 32 (V): N 123.423 123.423 122.876 0.547 RESID 32 (V): HA 4.720 4.720 4.147 0.573 RESID 32 (V): C 171.277 171.277 174.245 -2.968 RESID 32 (V): CA 58.953 58.953 60.470 -1.517 RESID 32 (V): CB 34.704 34.704 34.105 0.599 RESID 32 (V): H 7.923 7.923 8.266 -0.343 RESID 33 (H): N 127.520 127.520 128.176 -0.656 RESID 33 (H): HA 4.878 4.878 5.545 -0.667 RESID 33 (H): C 176.047 176.047 175.930 0.117 RESID 33 (H): CA 56.412 56.412 54.058 2.354 RESID 33 (H): CB 34.811 34.811 33.380 1.431 RESID 33 (H): H 9.433 9.433 8.175 1.258 RESID 34 (K): N 126.435 126.435 124.440 1.995 RESID 34 (K): HA 3.971 3.971 3.882 0.089 RESID 34 (K): C 176.899 176.899 177.632 -0.733 RESID 34 (K): CA 59.599 59.599 59.045 0.554 RESID 34 (K): CB 34.119 34.119 32.159 1.960 RESID 34 (K): H 7.636 7.636 7.825 -0.189 RESID 35 (S): N 115.715 115.715 115.092 0.623 RESID 35 (S): HA 4.296 4.296 4.184 0.112 RESID 35 (S): C 177.883 177.883 176.333 1.550 RESID 35 (S): CA 61.904 61.904 61.186 0.718 RESID 35 (S): CB 60.694 60.694 62.590 -1.896 RESID 35 (S): H 9.826 9.826 7.566 2.260 RESID 36 (A): N 125.372 125.372 123.569 1.803 RESID 36 (A): HA 4.474 4.474 4.146 0.328 RESID 36 (A): C 180.060 180.060 179.105 0.955 RESID 36 (A): CA 54.875 54.875 54.590 0.285 RESID 36 (A): CB 19.480 19.480 18.369 1.111 RESID 36 (A): H 7.894 7.894 8.153 -0.259 RESID 37 (V): N 123.658 123.658 119.231 4.427 RESID 37 (V): HA 3.231 3.231 3.523 -0.292 RESID 37 (V): C 177.788 177.788 177.260 0.528 RESID 37 (V): CA 67.299 67.299 66.486 0.813 RESID 37 (V): CB 31.723 31.723 31.610 0.112 RESID 37 (V): H 7.375 7.375 7.419 -0.044 RESID 38 (D): N 119.153 119.153 120.816 -1.663 RESID 38 (D): HA 4.455 4.455 4.286 0.169 RESID 38 (D): C 181.139 181.139 177.642 3.497 RESID 38 (D): CA 57.034 57.034 57.413 -0.379 RESID 38 (D): CB 40.347 40.347 40.804 -0.457 RESID 38 (D): H 9.013 9.013 8.425 0.588 RESID 39 (A): N 122.566 122.566 119.789 2.777 RESID 39 (A): HA 4.209 4.209 4.228 -0.019 RESID 39 (A): C 178.545 178.545 177.546 0.999 RESID 39 (A): CA 54.958 54.958 53.338 1.620 RESID 39 (A): CB 17.990 17.990 19.336 -1.346 RESID 39 (A): H 7.950 7.950 7.680 0.270 RESID 40 (A): N 118.104 118.104 118.695 -0.591 RESID 40 (A): HA 4.531 4.531 4.379 0.152 RESID 40 (A): C 177.523 177.523 177.622 -0.099 RESID 40 (A): CA 52.177 52.177 51.776 0.401 RESID 40 (A): CB 19.853 19.853 20.998 -1.145 RESID 40 (A): H 7.261 7.261 7.416 -0.155 RESID 41 (G): N 107.328 107.328 108.748 -1.420 RESID 41 (G): C 174.362 174.362 174.540 -0.178 RESID 41 (G): CA 45.743 45.743 45.478 0.265 RESID 41 (G): H 8.067 8.067 8.437 -0.370 RESID 42 (L): N 118.370 118.370 119.836 -1.466 RESID 42 (L): HA 4.498 4.498 4.083 0.415 RESID 42 (L): C 176.766 176.766 177.544 -0.778 RESID 42 (L): CA 53.440 53.440 55.026 -1.586 RESID 42 (L): CB 43.807 43.807 42.863 0.944 RESID 42 (L): H 7.326 7.326 7.407 -0.081 RESID 43 (H): N 117.293 117.293 123.110 -5.817 RESID 43 (H): HA 4.556 4.556 4.451 0.105 RESID 43 (H): C 174.457 174.457 175.656 -1.199 RESID 43 (H): CA 57.054 57.054 58.257 -1.203 RESID 43 (H): CB 29.860 29.860 30.318 -0.458 RESID 43 (H): H 8.920 8.920 8.296 0.624 RESID 44 (S): N 110.393 110.393 110.730 -0.337 RESID 44 (S): HA 4.063 4.063 4.460 -0.397 RESID 44 (S): C 171.920 171.920 172.334 -0.414 RESID 44 (S): CA 57.034 57.034 57.554 -0.520 RESID 44 (S): CB 63.981 63.981 64.774 -0.793 RESID 44 (S): H 7.644 7.644 7.864 -0.220 RESID 45 (L): N 117.296 117.296 123.303 -6.007 RESID 45 (L): HA 4.593 4.593 4.467 0.126 RESID 45 (L): C 174.760 174.760 175.451 -0.691 RESID 45 (L): CA 53.546 53.546 54.049 -0.503 RESID 45 (L): CB 45.191 45.191 43.496 1.695 RESID 45 (L): H 6.549 6.549 8.401 -1.852 RESID 46 (E): N 119.812 119.812 120.185 -0.373 RESID 46 (E): HA 4.588 4.588 4.633 -0.045 RESID 46 (E): C 175.422 175.422 175.610 -0.188 RESID 46 (E): CA 54.359 54.359 53.928 0.431 RESID 46 (E): CB 32.256 32.256 31.737 0.519 RESID 46 (E): H 8.389 8.389 8.407 -0.018 RESID 47 (E): N 121.908 121.908 122.786 -0.878 RESID 47 (E): HA 3.566 3.566 4.208 -0.642 RESID 47 (E): C 177.391 177.391 177.216 0.175 RESID 47 (E): CA 58.594 58.594 56.648 1.946 RESID 47 (E): CB 29.594 29.594 29.685 -0.091 RESID 47 (E): H 8.737 8.737 8.572 0.165 RESID 48 (G): N 113.495 113.495 111.441 2.054 RESID 48 (G): C 173.946 173.946 174.418 -0.472 RESID 48 (G): CA 45.449 45.449 45.050 0.399 RESID 48 (G): H 9.059 9.059 8.628 0.431 RESID 49 (Q): N 119.986 119.986 122.115 -2.129 RESID 49 (Q): HA 4.213 4.213 4.288 -0.075 RESID 49 (Q): C 175.744 175.744 175.163 0.581 RESID 49 (Q): CA 56.993 56.993 56.401 0.592 RESID 49 (Q): CB 30.552 30.552 29.221 1.331 RESID 49 (Q): H 7.770 7.770 7.554 0.216 RESID 50 (D): N 125.478 125.478 124.894 0.584 RESID 50 (D): HA 5.243 5.243 4.976 0.267 RESID 50 (D): C 175.914 175.914 174.993 0.921 RESID 50 (D): CA 55.322 55.322 55.636 -0.314 RESID 50 (D): CB 42.636 42.636 42.239 0.397 RESID 50 (D): H 8.608 8.608 8.732 -0.124 RESID 51 (V): N 117.833 117.833 123.079 -5.246 RESID 51 (V): HA 5.161 5.161 4.965 0.196 RESID 51 (V): C 172.980 172.980 173.499 -0.519 RESID 51 (V): CA 59.344 59.344 59.650 -0.306 RESID 51 (V): CB 36.833 36.833 36.262 0.571 RESID 51 (V): H 8.793 8.793 9.100 -0.307 RESID 52 (I): N 123.702 123.702 126.299 -2.597 RESID 52 (I): HA 5.256 5.256 5.361 -0.105 RESID 52 (I): C 174.741 174.741 175.209 -0.468 RESID 52 (I): CA 59.642 59.642 59.592 0.050 RESID 52 (I): CB 40.775 40.775 39.900 0.875 RESID 52 (I): H 8.990 8.990 8.952 0.038 RESID 53 (F): N 122.138 122.138 121.474 0.664 RESID 53 (F): HA 5.226 5.226 5.678 -0.452 RESID 53 (F): C 171.371 171.371 173.167 -1.796 RESID 53 (F): CA 55.794 55.794 55.410 0.384 RESID 53 (F): CB 41.678 41.678 41.352 0.326 RESID 53 (F): H 9.115 9.115 8.316 0.799 RESID 54 (D): N 117.945 117.945 118.300 -0.355 RESID 54 (D): HA 5.175 5.175 5.383 -0.208 RESID 54 (D): C 174.476 174.476 174.446 0.030 RESID 54 (D): CA 52.157 52.157 53.556 -1.399 RESID 54 (D): CB 42.689 42.689 45.564 -2.875 RESID 54 (D): H 8.955 8.955 9.135 -0.180 RESID 55 (L): N 122.822 122.822 122.887 -0.065 RESID 55 (L): HA 5.269 5.269 4.982 0.287 RESID 55 (L): C 176.160 176.160 174.628 1.532 RESID 55 (L): CA 54.513 54.513 53.434 1.079 RESID 55 (L): CB 46.096 46.096 44.745 1.351 RESID 55 (L): H 8.539 8.539 8.763 -0.224 RESID 56 (E): N 127.126 127.126 125.556 1.570 RESID 56 (E): HA 4.681 4.681 4.441 0.240 RESID 56 (E): C 174.286 174.286 174.576 -0.290 RESID 56 (E): CA 55.110 55.110 53.648 1.462 RESID 56 (E): CB 33.533 33.533 32.300 1.232 RESID 56 (E): H 9.114 9.114 8.242 0.872 RESID 57 (E): N 123.991 123.991 121.638 2.353 RESID 57 (E): HA 5.305 5.305 4.945 0.360 RESID 57 (E): C 176.141 176.141 176.556 -0.415 RESID 57 (E): CA 55.322 55.322 55.249 0.073 RESID 57 (E): CB 32.149 32.149 31.476 0.673 RESID 57 (E): H 8.602 8.602 8.573 0.029 RESID 58 (K): N 123.941 123.941 126.967 -3.026 RESID 58 (K): HA 4.641 4.641 4.733 -0.092 RESID 58 (K): C 176.028 176.028 176.396 -0.368 RESID 58 (K): CA 56.049 56.049 55.050 0.999 RESID 58 (K): CB 35.449 35.449 32.276 3.172 RESID 58 (K): H 8.885 8.885 9.148 -0.263 RESID 59 (Q): N 123.860 123.860 122.782 1.078 RESID 59 (Q): HA 3.972 3.972 4.027 -0.055 RESID 59 (Q): C 175.933 175.933 175.413 0.520 RESID 59 (Q): CA 56.819 56.819 57.161 -0.342 RESID 59 (Q): CB 27.145 27.145 28.180 -1.035 RESID 59 (Q): H 9.521 9.521 9.024 0.497 RESID 60 (G): N 104.690 104.690 102.836 1.854 RESID 60 (G): C 173.794 173.794 173.893 -0.099 RESID 60 (G): CA 45.741 45.741 44.716 1.025 RESID 60 (G): H 8.774 8.774 8.043 0.731 RESID 61 (K): N 121.572 121.572 122.079 -0.507 RESID 61 (K): HA 4.656 4.656 4.653 0.003 RESID 61 (K): C 173.964 173.964 175.133 -1.169 RESID 61 (K): CA 55.087 55.087 55.280 -0.193 RESID 61 (K): CB 35.130 35.130 33.804 1.326 RESID 61 (K): H 7.879 7.879 8.125 -0.246 RESID 62 (A): N 125.544 125.544 123.294 2.250 RESID 62 (A): HA 5.180 5.180 5.044 0.136 RESID 62 (A): C 176.652 176.652 175.162 1.490 RESID 62 (A): CA 51.236 51.236 50.583 0.653 RESID 62 (A): CB 21.184 21.184 21.098 0.086 RESID 62 (A): H 8.371 8.371 8.738 -0.367 RESID 63 (Y): N 121.046 121.046 121.323 -0.277 RESID 63 (Y): HA 5.372 5.372 4.922 0.450 RESID 63 (Y): C 173.851 173.851 173.260 0.591 RESID 63 (Y): CA 56.689 56.689 53.855 2.834 RESID 63 (Y): CB 41.198 41.198 39.990 1.208 RESID 63 (Y): H 9.100 9.100 8.664 0.436 RESID 64 (A): N 122.631 122.631 126.201 -3.570 RESID 64 (A): HA 5.055 5.055 5.119 -0.064 RESID 64 (A): C 176.255 176.255 176.344 -0.089 RESID 64 (A): CA 51.087 51.087 50.836 0.251 RESID 64 (A): CB 20.438 20.438 19.372 1.066 RESID 64 (A): H 8.530 8.530 8.515 0.015 RESID 65 (V): N 114.139 114.139 117.602 -3.463 RESID 65 (V): HA 4.736 4.736 4.536 0.200 RESID 65 (V): C 174.892 174.892 174.957 -0.065 RESID 65 (V): CA 59.063 59.063 58.834 0.229 RESID 65 (V): CB 36.195 36.195 35.907 0.287 RESID 65 (V): H 9.166 9.166 8.954 0.212 RESID 66 (N): N 118.454 118.454 118.873 -0.419 RESID 66 (N): HA 4.348 4.348 4.364 -0.016 RESID 66 (N): C 175.214 175.214 174.406 0.808 RESID 66 (N): CA 53.183 53.183 54.027 -0.844 RESID 66 (N): CB 36.621 36.621 37.321 -0.700 RESID 66 (N): H 8.869 8.869 8.976 -0.107 RESID 67 (L): N 118.296 118.296 120.835 -2.539 RESID 67 (L): HA 4.503 4.503 4.830 -0.327 RESID 67 (L): C 177.561 177.561 177.729 -0.168 RESID 67 (L): CA 56.134 56.134 55.607 0.527 RESID 67 (L): CB 43.221 43.221 42.550 0.671 RESID 67 (L): H 8.499 8.499 7.469 1.030 RESID 68 (R): N 123.530 123.530 123.659 -0.129 RESID 68 (R): HA 4.575 4.575 4.728 -0.153 RESID 68 (R): C 174.703 174.703 174.413 0.290 RESID 68 (R): CA 55.341 55.341 53.752 1.589 RESID 68 (R): CB 34.172 34.172 33.055 1.117 RESID 68 (R): H 9.383 9.383 9.237 0.146 RESID 69 (I): N 120.665 120.665 119.609 1.056 RESID 69 (I): HA 4.463 4.463 4.666 -0.203 RESID 69 (I): C 175.801 175.801 176.031 -0.230 RESID 69 (I): CA 60.220 60.220 57.973 2.247 RESID 69 (I): CB 38.005 38.005 39.074 -1.069 RESID 69 (I): H 8.580 8.580 8.408 0.172 N HA C CA CB H RESID 3 (T): -4.956 -0.360 -0.926 -0.898 2.372 -0.169 RESID 4 (N): -0.961 -0.331 -0.236 -0.379 -0.361 0.120 RESID 5 (I): 2.936 -0.347 -0.246 0.812 -3.034 0.552 RESID 6 (V): -0.918 0.459 1.199 0.521 0.126 -0.472 RESID 7 (G): 0.011 ----- 0.450 0.050 ----- 0.595 RESID 8 (K): 0.052 0.212 0.480 0.336 -0.001 -0.415 RESID 9 (V): -2.323 -0.233 -0.318 0.931 1.712 -0.039 RESID 10 (K): 4.346 0.106 -0.231 -0.265 1.047 0.800 RESID 11 (W): -3.974 -0.197 0.284 -0.203 0.677 -0.193 RESID 12 (Y): -0.982 -0.421 -1.152 1.673 -0.239 0.072 RESID 13 (N): 0.351 -0.098 -0.738 -0.335 2.217 -0.707 RESID 14 (S): 1.898 0.023 0.447 -0.201 0.221 0.158 RESID 15 (T): 4.060 0.052 0.883 1.232 -0.109 0.238 RESID 16 (K): -0.188 -0.124 -0.052 0.848 0.126 0.395 RESID 17 (N): -3.221 -0.232 -0.959 0.503 -0.669 0.189 RESID 18 (F): -0.792 -0.807 -1.963 1.065 -0.376 0.003 RESID 19 (G): -0.703 ----- -0.974 0.220 ----- -0.375 RESID 20 (F): -2.886 0.063 0.404 -0.064 0.760 -0.328 RESID 21 (I): 4.076 -0.696 0.691 -0.580 -0.702 0.973 RESID 22 (E): 3.340 -0.151 1.626 0.120 -1.411 0.122 RESID 23 (Q): 2.906 -0.043 0.271 1.913 1.339 0.706 RESID 24 (D): 1.415 0.173 0.391 -0.452 0.917 -0.089 RESID 25 (N): -1.348 -0.051 0.885 0.238 0.293 0.212 RESID 26 (G): -0.342 ----- 0.744 0.670 ----- -0.002 RESID 27 (G): -1.271 ----- -0.878 0.447 ----- 0.218 RESID 28 (K): 0.277 -0.077 0.203 0.345 0.279 -0.049 RESID 29 (D): -1.081 0.279 0.868 0.359 0.728 -0.176 RESID 30 (V): -2.666 -0.279 0.879 1.713 0.970 1.238 RESID 31 (F): 2.405 -0.299 -0.349 4.347 1.705 -0.029 RESID 32 (V): 0.547 0.573 -2.968 -1.517 0.599 -0.343 RESID 33 (H): -0.656 -0.667 0.117 2.354 1.431 1.258 RESID 34 (K): 1.995 0.089 -0.733 0.554 1.960 -0.189 RESID 35 (S): 0.623 0.112 1.550 0.718 -1.896 2.260 RESID 36 (A): 1.803 0.328 0.955 0.285 1.111 -0.259 RESID 37 (V): 4.427 -0.292 0.528 0.813 0.112 -0.044 RESID 38 (D): -1.663 0.169 3.497 -0.379 -0.457 0.588 RESID 39 (A): 2.777 -0.019 0.999 1.620 -1.346 0.270 RESID 40 (A): -0.591 0.152 -0.099 0.401 -1.145 -0.155 RESID 41 (G): -1.420 ----- -0.178 0.265 ----- -0.370 RESID 42 (L): -1.466 0.415 -0.778 -1.586 0.944 -0.081 RESID 43 (H): -5.817 0.105 -1.199 -1.203 -0.458 0.624 RESID 44 (S): -0.337 -0.397 -0.414 -0.520 -0.793 -0.220 RESID 45 (L): -6.007 0.126 -0.691 -0.503 1.695 -1.852 RESID 46 (E): -0.373 -0.045 -0.188 0.431 0.519 -0.018 RESID 47 (E): -0.878 -0.642 0.175 1.946 -0.091 0.165 RESID 48 (G): 2.054 ----- -0.472 0.399 ----- 0.431 RESID 49 (Q): -2.129 -0.075 0.581 0.592 1.331 0.216 RESID 50 (D): 0.584 0.267 0.921 -0.314 0.397 -0.124 RESID 51 (V): -5.246 0.196 -0.519 -0.306 0.571 -0.307 RESID 52 (I): -2.597 -0.105 -0.468 0.050 0.875 0.038 RESID 53 (F): 0.664 -0.452 -1.796 0.384 0.326 0.799 RESID 54 (D): -0.355 -0.208 0.030 -1.399 -2.875 -0.180 RESID 55 (L): -0.065 0.287 1.532 1.079 1.351 -0.224 RESID 56 (E): 1.570 0.240 -0.290 1.462 1.232 0.872 RESID 57 (E): 2.353 0.360 -0.415 0.073 0.673 0.029 RESID 58 (K): -3.026 -0.092 -0.368 0.999 3.172 -0.263 RESID 59 (Q): 1.078 -0.055 0.520 -0.342 -1.035 0.497 RESID 60 (G): 1.854 ----- -0.099 1.025 ----- 0.731 RESID 61 (K): -0.507 0.003 -1.169 -0.193 1.326 -0.246 RESID 62 (A): 2.250 0.136 1.490 0.653 0.086 -0.367 RESID 63 (Y): -0.277 0.450 0.591 2.834 1.208 0.436 RESID 64 (A): -3.570 -0.064 -0.089 0.251 1.066 0.015 RESID 65 (V): -3.463 0.200 -0.065 0.229 0.287 0.212 RESID 66 (N): -0.419 -0.016 0.808 -0.844 -0.700 -0.107 RESID 67 (L): -2.539 -0.327 -0.168 0.527 0.671 1.030 RESID 68 (R): -0.129 -0.153 0.290 1.589 1.117 0.146 RESID 69 (I): 1.056 -0.203 -0.230 2.247 -1.069 0.172 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 67 Average Difference: 0.275 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 61 Average Difference: 0.049 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 68 Average Difference: -0.053 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 68 Average Difference: -0.436 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 61 Average Difference: -0.328 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 67 Average Difference: -0.134 +/- 0.555 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.916 -0.229 RESID 2 (A): C 176.000 176.000 175.281 0.719 RESID 2 (A): CA 52.442 52.442 52.590 -0.148 RESID 2 (A): CB 20.225 20.225 20.594 -0.369 RESID 3 (T): N 110.168 110.168 114.937 -4.769 RESID 3 (T): HA 4.792 4.792 4.451 0.341 RESID 3 (T): C 173.794 173.794 174.426 -0.632 RESID 3 (T): CA 59.089 59.089 60.248 -1.159 RESID 3 (T): CB 72.498 72.498 71.807 0.691 RESID 3 (T): H 7.956 7.956 8.042 -0.086 RESID 4 (N): N 118.442 118.442 116.604 1.838 RESID 4 (N): HA 3.871 3.871 4.194 -0.323 RESID 4 (N): C 173.681 173.681 174.712 -1.031 RESID 4 (N): CA 54.082 54.082 54.500 -0.418 RESID 4 (N): CB 36.408 36.408 37.659 -1.251 RESID 4 (N): H 9.386 9.386 9.202 0.184 RESID 5 (I): N 122.631 122.631 116.654 5.977 RESID 5 (I): HA 3.753 3.753 3.831 -0.078 RESID 5 (I): C 174.173 174.173 174.735 -0.562 RESID 5 (I): CA 60.495 60.495 61.366 -0.871 RESID 5 (I): CB 37.366 37.366 38.534 -1.168 RESID 5 (I): H 9.014 9.014 8.028 0.986 RESID 6 (V): N 122.517 122.517 124.930 -2.413 RESID 6 (V): HA 4.754 4.754 4.287 0.467 RESID 6 (V): C 176.823 176.823 175.516 1.307 RESID 6 (V): CA 61.460 61.460 61.477 -0.017 RESID 6 (V): CB 32.841 32.841 32.818 0.023 RESID 6 (V): H 7.855 7.855 8.082 -0.227 RESID 7 (G): N 113.132 113.132 112.552 0.580 RESID 7 (G): C 171.769 171.769 171.498 0.271 RESID 7 (G): CA 45.741 45.741 45.480 0.261 RESID 7 (G): H 9.056 9.056 8.284 0.772 RESID 8 (K): N 120.212 120.212 121.381 -1.169 RESID 8 (K): HA 5.471 5.471 5.155 0.316 RESID 8 (K): C 176.350 176.350 176.372 -0.022 RESID 8 (K): CA 54.423 54.423 54.349 0.074 RESID 8 (K): CB 36.780 36.780 35.640 1.140 RESID 8 (K): H 8.562 8.562 8.756 -0.194 RESID 9 (V): N 124.855 124.855 126.609 -1.754 RESID 9 (V): HA 3.593 3.593 3.777 -0.184 RESID 9 (V): C 175.952 175.952 176.675 -0.723 RESID 9 (V): CA 64.862 64.862 63.979 0.883 RESID 9 (V): CB 31.936 31.936 29.963 1.973 RESID 9 (V): H 9.039 9.039 8.948 0.091 RESID 10 (K): N 134.578 134.578 130.413 4.165 RESID 10 (K): HA 4.361 4.361 4.247 0.114 RESID 10 (K): C 175.933 175.933 176.142 -0.209 RESID 10 (K): CA 58.407 58.407 58.682 -0.275 RESID 10 (K): CB 35.024 35.024 33.819 1.205 RESID 10 (K): H 9.363 9.363 8.509 0.854 RESID 11 (W): N 111.228 111.228 113.460 -2.232 RESID 11 (W): HA 4.632 4.632 4.816 -0.184 RESID 11 (W): C 173.662 173.662 173.181 0.481 RESID 11 (W): CA 56.137 56.137 56.171 -0.034 RESID 11 (W): CB 31.191 31.191 30.868 0.323 RESID 11 (W): H 7.415 7.415 7.794 -0.379 RESID 12 (Y): N 120.416 120.416 123.049 -2.633 RESID 12 (Y): HA 4.304 4.304 4.868 -0.564 RESID 12 (Y): C 172.620 172.620 173.679 -1.059 RESID 12 (Y): CA 59.943 59.943 58.445 1.498 RESID 12 (Y): CB 41.465 41.465 40.296 1.169 RESID 12 (Y): H 9.060 9.060 8.767 0.293 RESID 13 (N): N 126.878 126.878 127.311 -0.433 RESID 13 (N): HA 4.904 4.904 5.088 -0.184 RESID 13 (N): C 174.589 174.589 176.163 -1.574 RESID 13 (N): CA 51.608 51.608 52.894 -1.286 RESID 13 (N): CB 40.613 40.613 38.964 1.649 RESID 13 (N): H 7.864 7.864 8.854 -0.990 RESID 14 (S): N 121.333 121.333 121.705 -0.372 RESID 14 (S): HA 4.133 4.133 3.939 0.194 RESID 14 (S): C 175.517 175.517 175.468 0.049 RESID 14 (S): CA 61.034 61.034 61.129 -0.095 RESID 14 (S): CB 63.396 63.396 62.954 0.442 RESID 14 (S): H 9.006 9.006 8.888 0.118 RESID 15 (T): N 116.728 116.728 117.142 -0.414 RESID 15 (T): HA 4.212 4.212 4.234 -0.022 RESID 15 (T): C 175.763 175.763 175.330 0.433 RESID 15 (T): CA 65.480 65.480 64.679 0.801 RESID 15 (T): CB 68.613 68.613 68.754 -0.141 RESID 15 (T): H 8.154 8.154 8.205 -0.051 RESID 16 (K): N 119.073 119.073 118.913 0.160 RESID 16 (K): HA 4.260 4.260 4.440 -0.180 RESID 16 (K): C 175.839 175.839 176.274 -0.435 RESID 16 (K): CA 56.733 56.733 56.232 0.501 RESID 16 (K): CB 33.427 33.427 33.455 -0.028 RESID 16 (K): H 7.565 7.565 7.468 0.097 RESID 17 (N): N 110.790 110.790 115.198 -4.408 RESID 17 (N): HA 4.056 4.056 4.080 -0.024 RESID 17 (N): C 172.507 172.507 173.546 -1.039 RESID 17 (N): CA 54.765 54.765 54.443 0.322 RESID 17 (N): CB 36.993 36.993 37.484 -0.491 RESID 17 (N): H 7.891 7.891 7.793 0.098 RESID 18 (F): N 111.403 111.403 116.709 -5.306 RESID 18 (F): HA 5.122 5.122 5.425 -0.303 RESID 18 (F): C 172.109 172.109 173.698 -1.589 RESID 18 (F): CA 56.736 56.736 56.699 0.037 RESID 18 (F): CB 41.944 41.944 43.064 -1.120 RESID 18 (F): H 7.145 7.145 7.216 -0.071 RESID 19 (G): N 105.679 105.679 108.357 -2.678 RESID 19 (G): C 170.671 170.671 171.187 -0.516 RESID 19 (G): CA 45.354 45.354 45.027 0.327 RESID 19 (G): H 8.344 8.344 7.040 1.304 RESID 20 (F): N 114.385 114.385 117.407 -3.022 RESID 20 (F): HA 5.348 5.348 5.019 0.329 RESID 20 (F): C 174.684 174.684 174.221 0.463 RESID 20 (F): CA 56.692 56.692 56.579 0.113 RESID 20 (F): CB 45.138 45.138 44.406 0.732 RESID 20 (F): H 7.938 7.938 7.886 0.052 RESID 21 (I): N 122.983 122.983 119.184 3.799 RESID 21 (I): HA 4.234 4.234 4.878 -0.644 RESID 21 (I): C 174.362 174.362 173.722 0.640 RESID 21 (I): CA 59.963 59.963 60.754 -0.791 RESID 21 (I): CB 41.465 41.465 41.563 -0.098 RESID 21 (I): H 9.512 9.512 8.679 0.833 RESID 22 (E): N 126.299 126.299 123.670 2.629 RESID 22 (E): HA 4.866 4.866 5.006 -0.140 RESID 22 (E): C 176.463 176.463 174.991 1.472 RESID 22 (E): CA 54.637 54.637 54.503 0.134 RESID 22 (E): CB 32.256 32.256 33.714 -1.458 RESID 22 (E): H 9.188 9.188 9.075 0.113 RESID 23 (Q): N 125.044 125.044 122.186 2.858 RESID 23 (Q): HA 4.603 4.603 4.591 0.012 RESID 23 (Q): C 176.463 176.463 176.583 -0.120 RESID 23 (Q): CA 57.010 57.010 55.298 1.712 RESID 23 (Q): CB 31.723 31.723 30.082 1.641 RESID 23 (Q): H 9.368 9.368 8.812 0.556 RESID 24 (D): N 123.911 123.911 123.064 0.847 RESID 24 (D): HA 4.589 4.589 4.328 0.261 RESID 24 (D): C 177.069 177.069 176.815 0.254 RESID 24 (D): CA 55.920 55.920 57.276 -1.356 RESID 24 (D): CB 41.566 41.566 40.729 0.837 RESID 24 (D): H 8.812 8.812 9.024 -0.212 RESID 25 (N): N 114.649 114.649 115.752 -1.103 RESID 25 (N): HA 4.622 4.622 4.664 -0.042 RESID 25 (N): C 176.236 176.236 175.419 0.817 RESID 25 (N): CA 53.460 53.460 53.057 0.403 RESID 25 (N): CB 38.978 38.978 38.566 0.412 RESID 25 (N): H 8.387 8.387 8.035 0.352 RESID 26 (G): N 107.807 107.807 106.334 1.473 RESID 26 (G): C 175.119 175.119 174.284 0.835 RESID 26 (G): CA 45.718 45.718 44.897 0.821 RESID 26 (G): H 8.136 8.136 7.930 0.206 RESID 27 (G): N 106.991 106.991 108.223 -1.232 RESID 27 (G): C 173.340 173.340 174.453 -1.113 RESID 27 (G): CA 44.802 44.802 44.545 0.257 RESID 27 (G): H 8.028 8.028 8.003 0.025 RESID 28 (K): N 120.252 120.252 120.488 -0.236 RESID 28 (K): HA 4.283 4.283 4.304 -0.021 RESID 28 (K): C 176.160 176.160 176.416 -0.256 RESID 28 (K): CA 56.435 56.435 56.071 0.364 RESID 28 (K): CB 33.640 33.640 33.327 0.313 RESID 28 (K): H 8.279 8.279 8.281 -0.002 RESID 29 (D): N 121.058 121.058 121.511 -0.453 RESID 29 (D): HA 4.979 4.979 4.633 0.346 RESID 29 (D): C 176.463 176.463 175.489 0.974 RESID 29 (D): CA 55.066 55.066 55.194 -0.128 RESID 29 (D): CB 41.305 41.305 40.711 0.594 RESID 29 (D): H 8.398 8.398 8.534 -0.136 RESID 30 (V): N 121.758 121.758 124.972 -3.214 RESID 30 (V): HA 4.283 4.283 4.527 -0.244 RESID 30 (V): C 174.703 174.703 173.607 1.096 RESID 30 (V): CA 61.504 61.504 59.824 1.680 RESID 30 (V): CB 34.811 34.811 33.950 0.861 RESID 30 (V): H 9.188 9.188 8.054 1.134 RESID 31 (F): N 129.568 129.568 126.863 2.705 RESID 31 (F): HA 4.131 4.131 4.102 0.029 RESID 31 (F): C 173.226 173.226 173.124 0.102 RESID 31 (F): CA 58.774 58.774 54.422 4.352 RESID 31 (F): CB 40.773 40.773 39.016 1.757 RESID 31 (F): H 8.631 8.631 7.847 0.784 RESID 32 (V): N 123.423 123.423 120.176 3.247 RESID 32 (V): HA 4.720 4.720 4.132 0.588 RESID 32 (V): C 171.277 171.277 174.005 -2.728 RESID 32 (V): CA 58.953 58.953 60.039 -1.086 RESID 32 (V): CB 34.704 34.704 34.376 0.328 RESID 32 (V): H 7.923 7.923 7.978 -0.055 RESID 33 (H): N 127.520 127.520 127.916 -0.396 RESID 33 (H): HA 4.878 4.878 5.191 -0.313 RESID 33 (H): C 176.047 176.047 175.707 0.340 RESID 33 (H): CA 56.412 56.412 54.580 1.833 RESID 33 (H): CB 34.811 34.811 33.371 1.440 RESID 33 (H): H 9.433 9.433 8.192 1.241 RESID 34 (K): N 126.435 126.435 125.391 1.044 RESID 34 (K): HA 3.971 3.971 4.031 -0.060 RESID 34 (K): C 176.899 176.899 177.769 -0.870 RESID 34 (K): CA 59.599 59.599 58.782 0.817 RESID 34 (K): CB 34.119 34.119 32.212 1.907 RESID 34 (K): H 7.636 7.636 8.308 -0.672 RESID 35 (S): N 115.715 115.715 114.931 0.784 RESID 35 (S): HA 4.296 4.296 4.190 0.106 RESID 35 (S): C 177.883 177.883 176.069 1.814 RESID 35 (S): CA 61.904 61.904 61.009 0.895 RESID 35 (S): CB 60.694 60.694 62.935 -2.241 RESID 35 (S): H 9.826 9.826 7.771 2.055 RESID 36 (A): N 125.372 125.372 123.527 1.845 RESID 36 (A): HA 4.474 4.474 4.060 0.414 RESID 36 (A): C 180.060 180.060 179.154 0.906 RESID 36 (A): CA 54.875 54.875 54.725 0.150 RESID 36 (A): CB 19.480 19.480 18.371 1.109 RESID 36 (A): H 7.894 7.894 7.832 0.062 RESID 37 (V): N 123.658 123.658 119.084 4.574 RESID 37 (V): HA 3.231 3.231 3.523 -0.292 RESID 37 (V): C 177.788 177.788 177.340 0.448 RESID 37 (V): CA 67.299 67.299 66.562 0.737 RESID 37 (V): CB 31.723 31.723 31.634 0.089 RESID 37 (V): H 7.375 7.375 7.487 -0.112 RESID 38 (D): N 119.153 119.153 119.827 -0.674 RESID 38 (D): HA 4.455 4.455 4.280 0.175 RESID 38 (D): C 181.139 181.139 177.613 3.526 RESID 38 (D): CA 57.034 57.034 57.276 -0.242 RESID 38 (D): CB 40.347 40.347 40.862 -0.515 RESID 38 (D): H 9.013 9.013 8.411 0.602 RESID 39 (A): N 122.566 122.566 119.504 3.062 RESID 39 (A): HA 4.209 4.209 4.051 0.158 RESID 39 (A): C 178.545 178.545 177.926 0.619 RESID 39 (A): CA 54.958 54.958 54.203 0.755 RESID 39 (A): CB 17.990 17.990 19.145 -1.155 RESID 39 (A): H 7.950 7.950 7.642 0.308 RESID 40 (A): N 118.104 118.104 117.787 0.317 RESID 40 (A): HA 4.531 4.531 4.362 0.169 RESID 40 (A): C 177.523 177.523 177.518 0.005 RESID 40 (A): CA 52.177 52.177 51.727 0.450 RESID 40 (A): CB 19.853 19.853 20.903 -1.050 RESID 40 (A): H 7.261 7.261 7.251 0.010 RESID 41 (G): N 107.328 107.328 109.026 -1.698 RESID 41 (G): C 174.362 174.362 174.329 0.033 RESID 41 (G): CA 45.743 45.743 45.311 0.432 RESID 41 (G): H 8.067 8.067 8.417 -0.350 RESID 42 (L): N 118.370 118.370 120.640 -2.270 RESID 42 (L): HA 4.498 4.498 4.267 0.231 RESID 42 (L): C 176.766 176.766 177.827 -1.061 RESID 42 (L): CA 53.440 53.440 54.838 -1.398 RESID 42 (L): CB 43.807 43.807 42.320 1.487 RESID 42 (L): H 7.326 7.326 7.436 -0.110 RESID 43 (H): N 117.293 117.293 124.227 -6.934 RESID 43 (H): HA 4.556 4.556 4.311 0.245 RESID 43 (H): C 174.457 174.457 175.162 -0.705 RESID 43 (H): CA 57.054 57.054 58.199 -1.145 RESID 43 (H): CB 29.860 29.860 30.466 -0.606 RESID 43 (H): H 8.920 8.920 8.475 0.445 RESID 44 (S): N 110.393 110.393 112.020 -1.627 RESID 44 (S): HA 4.063 4.063 4.499 -0.436 RESID 44 (S): C 171.920 171.920 172.762 -0.842 RESID 44 (S): CA 57.034 57.034 57.577 -0.543 RESID 44 (S): CB 63.981 63.981 64.902 -0.921 RESID 44 (S): H 7.644 7.644 7.789 -0.145 RESID 45 (L): N 117.296 117.296 122.344 -5.048 RESID 45 (L): HA 4.593 4.593 4.506 0.087 RESID 45 (L): C 174.760 174.760 175.077 -0.317 RESID 45 (L): CA 53.546 53.546 53.917 -0.371 RESID 45 (L): CB 45.191 45.191 43.886 1.305 RESID 45 (L): H 6.549 6.549 7.966 -1.417 RESID 46 (E): N 119.812 119.812 117.634 2.178 RESID 46 (E): HA 4.588 4.588 4.572 0.016 RESID 46 (E): C 175.422 175.422 175.021 0.401 RESID 46 (E): CA 54.359 54.359 54.351 0.008 RESID 46 (E): CB 32.256 32.256 32.402 -0.146 RESID 46 (E): H 8.389 8.389 8.168 0.221 RESID 47 (E): N 121.908 121.908 124.857 -2.949 RESID 47 (E): HA 3.566 3.566 4.219 -0.653 RESID 47 (E): C 177.391 177.391 177.688 -0.297 RESID 47 (E): CA 58.594 58.594 58.111 0.483 RESID 47 (E): CB 29.594 29.594 29.328 0.266 RESID 47 (E): H 8.737 8.737 8.907 -0.170 RESID 48 (G): N 113.495 113.495 115.651 -2.156 RESID 48 (G): C 173.946 173.946 174.022 -0.076 RESID 48 (G): CA 45.449 45.449 44.808 0.641 RESID 48 (G): H 9.059 9.059 8.478 0.581 RESID 49 (Q): N 119.986 119.986 122.538 -2.552 RESID 49 (Q): HA 4.213 4.213 4.401 -0.188 RESID 49 (Q): C 175.744 175.744 174.841 0.903 RESID 49 (Q): CA 56.993 56.993 55.437 1.556 RESID 49 (Q): CB 30.552 30.552 29.458 1.094 RESID 49 (Q): H 7.770 7.770 7.981 -0.211 RESID 50 (D): N 125.478 125.478 125.402 0.076 RESID 50 (D): HA 5.243 5.243 4.962 0.281 RESID 50 (D): C 175.914 175.914 174.942 0.972 RESID 50 (D): CA 55.322 55.322 55.147 0.175 RESID 50 (D): CB 42.636 42.636 42.483 0.152 RESID 50 (D): H 8.608 8.608 8.769 -0.161 RESID 51 (V): N 117.833 117.833 123.633 -5.800 RESID 51 (V): HA 5.161 5.161 4.953 0.208 RESID 51 (V): C 172.980 172.980 173.467 -0.487 RESID 51 (V): CA 59.344 59.344 59.648 -0.303 RESID 51 (V): CB 36.833 36.833 36.178 0.655 RESID 51 (V): H 8.793 8.793 9.186 -0.393 RESID 52 (I): N 123.702 123.702 126.875 -3.173 RESID 52 (I): HA 5.256 5.256 5.329 -0.073 RESID 52 (I): C 174.741 174.741 175.294 -0.553 RESID 52 (I): CA 59.642 59.642 59.679 -0.037 RESID 52 (I): CB 40.775 40.775 39.342 1.433 RESID 52 (I): H 8.990 8.990 9.108 -0.118 RESID 53 (F): N 122.138 122.138 122.257 -0.119 RESID 53 (F): HA 5.226 5.226 5.680 -0.454 RESID 53 (F): C 171.371 171.371 173.231 -1.860 RESID 53 (F): CA 55.794 55.794 55.066 0.728 RESID 53 (F): CB 41.678 41.678 41.490 0.188 RESID 53 (F): H 9.115 9.115 8.346 0.769 RESID 54 (D): N 117.945 117.945 117.959 -0.014 RESID 54 (D): HA 5.175 5.175 4.917 0.258 RESID 54 (D): C 174.476 174.476 174.168 0.308 RESID 54 (D): CA 52.157 52.157 53.686 -1.529 RESID 54 (D): CB 42.689 42.689 45.494 -2.805 RESID 54 (D): H 8.955 8.955 9.180 -0.225 RESID 55 (L): N 122.822 122.822 124.067 -1.245 RESID 55 (L): HA 5.269 5.269 4.858 0.411 RESID 55 (L): C 176.160 176.160 174.565 1.595 RESID 55 (L): CA 54.513 54.513 53.603 0.910 RESID 55 (L): CB 46.096 46.096 44.706 1.391 RESID 55 (L): H 8.539 8.539 8.957 -0.418 RESID 56 (E): N 127.126 127.126 125.973 1.153 RESID 56 (E): HA 4.681 4.681 4.716 -0.035 RESID 56 (E): C 174.286 174.286 174.743 -0.457 RESID 56 (E): CA 55.110 55.110 53.969 1.141 RESID 56 (E): CB 33.533 33.533 33.533 0.000 RESID 56 (E): H 9.114 9.114 8.019 1.095 RESID 57 (E): N 123.991 123.991 120.935 3.056 RESID 57 (E): HA 5.305 5.305 4.952 0.353 RESID 57 (E): C 176.141 176.141 176.752 -0.611 RESID 57 (E): CA 55.322 55.322 55.575 -0.253 RESID 57 (E): CB 32.149 32.149 31.243 0.906 RESID 57 (E): H 8.602 8.602 8.738 -0.136 RESID 58 (K): N 123.941 123.941 126.025 -2.084 RESID 58 (K): HA 4.641 4.641 4.455 0.186 RESID 58 (K): C 176.028 176.028 176.346 -0.318 RESID 58 (K): CA 56.049 56.049 55.287 0.762 RESID 58 (K): CB 35.449 35.449 31.582 3.866 RESID 58 (K): H 8.885 8.885 8.986 -0.101 RESID 59 (Q): N 123.860 123.860 124.349 -0.489 RESID 59 (Q): HA 3.972 3.972 4.026 -0.054 RESID 59 (Q): C 175.933 175.933 175.467 0.466 RESID 59 (Q): CA 56.819 56.819 58.148 -1.329 RESID 59 (Q): CB 27.145 27.145 27.449 -0.304 RESID 59 (Q): H 9.521 9.521 8.718 0.803 RESID 60 (G): N 104.690 104.690 105.393 -0.703 RESID 60 (G): C 173.794 173.794 174.040 -0.246 RESID 60 (G): CA 45.741 45.741 45.276 0.465 RESID 60 (G): H 8.774 8.774 8.160 0.614 RESID 61 (K): N 121.572 121.572 121.587 -0.015 RESID 61 (K): HA 4.656 4.656 4.748 -0.092 RESID 61 (K): C 173.964 173.964 174.796 -0.832 RESID 61 (K): CA 55.087 55.087 54.769 0.319 RESID 61 (K): CB 35.130 35.130 34.874 0.256 RESID 61 (K): H 7.879 7.879 8.120 -0.241 RESID 62 (A): N 125.544 125.544 123.793 1.751 RESID 62 (A): HA 5.180 5.180 4.819 0.361 RESID 62 (A): C 176.652 176.652 175.236 1.416 RESID 62 (A): CA 51.236 51.236 50.635 0.602 RESID 62 (A): CB 21.184 21.184 20.483 0.701 RESID 62 (A): H 8.371 8.371 8.596 -0.225 RESID 63 (Y): N 121.046 121.046 121.834 -0.788 RESID 63 (Y): HA 5.372 5.372 4.827 0.545 RESID 63 (Y): C 173.851 173.851 173.040 0.811 RESID 63 (Y): CA 56.689 56.689 53.359 3.330 RESID 63 (Y): CB 41.198 41.198 40.077 1.121 RESID 63 (Y): H 9.100 9.100 8.229 0.871 RESID 64 (A): N 122.631 122.631 125.273 -2.642 RESID 64 (A): HA 5.055 5.055 4.610 0.445 RESID 64 (A): C 176.255 176.255 176.027 0.228 RESID 64 (A): CA 51.087 51.087 51.312 -0.224 RESID 64 (A): CB 20.438 20.438 18.857 1.581 RESID 64 (A): H 8.530 8.530 8.470 0.060 RESID 65 (V): N 114.139 114.139 117.586 -3.447 RESID 65 (V): HA 4.736 4.736 4.363 0.373 RESID 65 (V): C 174.892 174.892 174.746 0.146 RESID 65 (V): CA 59.063 59.063 58.899 0.164 RESID 65 (V): CB 36.195 36.195 35.951 0.244 RESID 65 (V): H 9.166 9.166 8.678 0.488 RESID 66 (N): N 118.454 118.454 119.262 -0.808 RESID 66 (N): HA 4.348 4.348 4.347 0.001 RESID 66 (N): C 175.214 175.214 173.843 1.371 RESID 66 (N): CA 53.183 53.183 54.049 -0.866 RESID 66 (N): CB 36.621 36.621 37.060 -0.439 RESID 66 (N): H 8.869 8.869 8.727 0.142 RESID 67 (L): N 118.296 118.296 119.530 -1.234 RESID 67 (L): HA 4.503 4.503 4.666 -0.163 RESID 67 (L): C 177.561 177.561 176.795 0.766 RESID 67 (L): CA 56.134 56.134 55.227 0.907 RESID 67 (L): CB 43.221 43.221 42.405 0.816 RESID 67 (L): H 8.499 8.499 7.336 1.163 RESID 68 (R): N 123.530 123.530 121.885 1.645 RESID 68 (R): HA 4.575 4.575 4.702 -0.127 RESID 68 (R): C 174.703 174.703 174.680 0.023 RESID 68 (R): CA 55.341 55.341 54.527 0.814 RESID 68 (R): CB 34.172 34.172 33.255 0.917 RESID 68 (R): H 9.383 9.383 9.003 0.380 RESID 69 (I): N 120.665 120.665 123.004 -2.339 RESID 69 (I): HA 4.463 4.463 4.317 0.146 RESID 69 (I): C 175.801 175.801 176.559 -0.758 RESID 69 (I): CA 60.220 60.220 60.459 -0.239 RESID 69 (I): CB 38.005 38.005 38.165 -0.160 RESID 69 (I): H 8.580 8.580 8.411 0.169 N HA C CA CB H RESID 3 (T): -4.769 0.341 -0.632 -1.159 0.691 -0.086 RESID 4 (N): 1.838 -0.323 -1.031 -0.418 -1.251 0.184 RESID 5 (I): 5.977 -0.078 -0.562 -0.871 -1.168 0.986 RESID 6 (V): -2.413 0.467 1.307 -0.017 0.023 -0.227 RESID 7 (G): 0.580 ----- 0.271 0.261 ----- 0.772 RESID 8 (K): -1.169 0.316 -0.022 0.074 1.140 -0.194 RESID 9 (V): -1.754 -0.184 -0.723 0.883 1.973 0.091 RESID 10 (K): 4.165 0.114 -0.209 -0.275 1.205 0.854 RESID 11 (W): -2.232 -0.184 0.481 -0.034 0.323 -0.379 RESID 12 (Y): -2.633 -0.564 -1.059 1.498 1.169 0.293 RESID 13 (N): -0.433 -0.184 -1.574 -1.286 1.649 -0.990 RESID 14 (S): -0.372 0.194 0.049 -0.095 0.442 0.118 RESID 15 (T): -0.414 -0.022 0.433 0.801 -0.141 -0.051 RESID 16 (K): 0.160 -0.180 -0.435 0.501 -0.028 0.097 RESID 17 (N): -4.408 -0.024 -1.039 0.322 -0.491 0.098 RESID 18 (F): -5.306 -0.303 -1.589 0.037 -1.120 -0.071 RESID 19 (G): -2.678 ----- -0.516 0.327 ----- 1.304 RESID 20 (F): -3.022 0.329 0.463 0.113 0.732 0.052 RESID 21 (I): 3.799 -0.644 0.640 -0.791 -0.098 0.833 RESID 22 (E): 2.629 -0.140 1.472 0.134 -1.458 0.113 RESID 23 (Q): 2.858 0.012 -0.120 1.712 1.641 0.556 RESID 24 (D): 0.847 0.261 0.254 -1.356 0.837 -0.212 RESID 25 (N): -1.103 -0.042 0.817 0.403 0.412 0.352 RESID 26 (G): 1.473 ----- 0.835 0.821 ----- 0.206 RESID 27 (G): -1.232 ----- -1.113 0.257 ----- 0.025 RESID 28 (K): -0.236 -0.021 -0.256 0.364 0.313 -0.002 RESID 29 (D): -0.453 0.346 0.974 -0.128 0.594 -0.136 RESID 30 (V): -3.214 -0.244 1.096 1.680 0.861 1.134 RESID 31 (F): 2.705 0.029 0.102 4.352 1.757 0.784 RESID 32 (V): 3.247 0.588 -2.728 -1.086 0.328 -0.055 RESID 33 (H): -0.396 -0.313 0.340 1.833 1.440 1.241 RESID 34 (K): 1.044 -0.060 -0.870 0.817 1.907 -0.672 RESID 35 (S): 0.784 0.106 1.814 0.895 -2.241 2.055 RESID 36 (A): 1.845 0.414 0.906 0.150 1.109 0.062 RESID 37 (V): 4.574 -0.292 0.448 0.737 0.089 -0.112 RESID 38 (D): -0.674 0.175 3.526 -0.242 -0.515 0.602 RESID 39 (A): 3.062 0.158 0.619 0.755 -1.155 0.308 RESID 40 (A): 0.317 0.169 0.005 0.450 -1.050 0.010 RESID 41 (G): -1.698 ----- 0.033 0.432 ----- -0.350 RESID 42 (L): -2.270 0.231 -1.061 -1.398 1.487 -0.110 RESID 43 (H): -6.934 0.245 -0.705 -1.145 -0.606 0.445 RESID 44 (S): -1.627 -0.436 -0.842 -0.543 -0.921 -0.145 RESID 45 (L): -5.048 0.087 -0.317 -0.371 1.305 -1.417 RESID 46 (E): 2.178 0.016 0.401 0.008 -0.146 0.221 RESID 47 (E): -2.949 -0.653 -0.297 0.483 0.266 -0.170 RESID 48 (G): -2.156 ----- -0.076 0.641 ----- 0.581 RESID 49 (Q): -2.552 -0.188 0.903 1.556 1.094 -0.211 RESID 50 (D): 0.076 0.281 0.972 0.175 0.152 -0.161 RESID 51 (V): -5.800 0.208 -0.487 -0.303 0.655 -0.393 RESID 52 (I): -3.173 -0.073 -0.553 -0.037 1.433 -0.118 RESID 53 (F): -0.119 -0.454 -1.860 0.728 0.188 0.769 RESID 54 (D): -0.014 0.258 0.308 -1.529 -2.805 -0.225 RESID 55 (L): -1.245 0.411 1.595 0.910 1.391 -0.418 RESID 56 (E): 1.153 -0.035 -0.457 1.141 0.000 1.095 RESID 57 (E): 3.056 0.353 -0.611 -0.253 0.906 -0.136 RESID 58 (K): -2.084 0.186 -0.318 0.762 3.866 -0.101 RESID 59 (Q): -0.489 -0.054 0.466 -1.329 -0.304 0.803 RESID 60 (G): -0.703 ----- -0.246 0.465 ----- 0.614 RESID 61 (K): -0.015 -0.092 -0.832 0.319 0.256 -0.241 RESID 62 (A): 1.751 0.361 1.416 0.602 0.701 -0.225 RESID 63 (Y): -0.788 0.545 0.811 3.330 1.121 0.871 RESID 64 (A): -2.642 0.445 0.228 -0.224 1.581 0.060 RESID 65 (V): -3.447 0.373 0.146 0.164 0.244 0.488 RESID 66 (N): -0.808 0.001 1.371 -0.866 -0.439 0.142 RESID 67 (L): -1.234 -0.163 0.766 0.907 0.816 1.163 RESID 68 (R): 1.645 -0.127 0.023 0.814 0.917 0.380 RESID 69 (I): -2.339 0.146 -0.758 -0.239 -0.160 0.169 DATA CS_STAT_INFO N RMS: 2.645 ppm Count: 67 Average Difference: 0.556 +/- 2.605 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 61 Average Difference: -0.031 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 68 Average Difference: -0.046 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 68 Average Difference: -0.257 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 61 Average Difference: -0.370 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 67 Average Difference: -0.199 +/- 0.568 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.791 -0.104 RESID 2 (A): C 176.000 176.000 175.374 0.626 RESID 2 (A): CA 52.442 52.442 52.446 -0.004 RESID 2 (A): CB 20.225 20.225 20.981 -0.756 RESID 3 (T): N 110.168 110.168 115.067 -4.899 RESID 3 (T): HA 4.792 4.792 4.633 0.159 RESID 3 (T): C 173.794 173.794 174.619 -0.825 RESID 3 (T): CA 59.089 59.089 59.861 -0.772 RESID 3 (T): CB 72.498 72.498 70.289 2.209 RESID 3 (T): H 7.956 7.956 8.333 -0.377 RESID 4 (N): N 118.442 118.442 119.110 -0.668 RESID 4 (N): HA 3.871 3.871 4.222 -0.351 RESID 4 (N): C 173.681 173.681 173.910 -0.229 RESID 4 (N): CA 54.082 54.082 54.681 -0.599 RESID 4 (N): CB 36.408 36.408 37.230 -0.822 RESID 4 (N): H 9.386 9.386 8.714 0.672 RESID 5 (I): N 122.631 122.631 120.038 2.593 RESID 5 (I): HA 3.753 3.753 4.085 -0.332 RESID 5 (I): C 174.173 174.173 174.833 -0.660 RESID 5 (I): CA 60.495 60.495 59.780 0.715 RESID 5 (I): CB 37.366 37.366 40.134 -2.768 RESID 5 (I): H 9.014 9.014 8.449 0.565 RESID 6 (V): N 122.517 122.517 123.565 -1.048 RESID 6 (V): HA 4.754 4.754 4.156 0.598 RESID 6 (V): C 176.823 176.823 175.649 1.174 RESID 6 (V): CA 61.460 61.460 61.591 -0.131 RESID 6 (V): CB 32.841 32.841 31.886 0.955 RESID 6 (V): H 7.855 7.855 8.338 -0.483 RESID 7 (G): N 113.132 113.132 113.813 -0.681 RESID 7 (G): C 171.769 171.769 171.368 0.401 RESID 7 (G): CA 45.741 45.741 45.493 0.248 RESID 7 (G): H 9.056 9.056 8.396 0.660 RESID 8 (K): N 120.212 120.212 120.811 -0.599 RESID 8 (K): HA 5.471 5.471 5.246 0.225 RESID 8 (K): C 176.350 176.350 175.848 0.502 RESID 8 (K): CA 54.423 54.423 54.201 0.222 RESID 8 (K): CB 36.780 36.780 36.706 0.074 RESID 8 (K): H 8.562 8.562 8.968 -0.406 RESID 9 (V): N 124.855 124.855 127.606 -2.751 RESID 9 (V): HA 3.593 3.593 3.802 -0.209 RESID 9 (V): C 175.952 175.952 176.071 -0.119 RESID 9 (V): CA 64.862 64.862 64.039 0.823 RESID 9 (V): CB 31.936 31.936 30.542 1.394 RESID 9 (V): H 9.039 9.039 9.111 -0.072 RESID 10 (K): N 134.578 134.578 129.782 4.796 RESID 10 (K): HA 4.361 4.361 4.292 0.069 RESID 10 (K): C 175.933 175.933 176.161 -0.228 RESID 10 (K): CA 58.407 58.407 58.481 -0.074 RESID 10 (K): CB 35.024 35.024 34.198 0.826 RESID 10 (K): H 9.363 9.363 8.692 0.671 RESID 11 (W): N 111.228 111.228 115.485 -4.257 RESID 11 (W): HA 4.632 4.632 4.844 -0.212 RESID 11 (W): C 173.662 173.662 173.398 0.264 RESID 11 (W): CA 56.137 56.137 56.374 -0.237 RESID 11 (W): CB 31.191 31.191 30.646 0.544 RESID 11 (W): H 7.415 7.415 7.754 -0.339 RESID 12 (Y): N 120.416 120.416 122.028 -1.612 RESID 12 (Y): HA 4.304 4.304 5.032 -0.728 RESID 12 (Y): C 172.620 172.620 173.716 -1.096 RESID 12 (Y): CA 59.943 59.943 58.852 1.091 RESID 12 (Y): CB 41.465 41.465 41.594 -0.129 RESID 12 (Y): H 9.060 9.060 8.840 0.220 RESID 13 (N): N 126.878 126.878 125.474 1.404 RESID 13 (N): HA 4.904 4.904 5.117 -0.213 RESID 13 (N): C 174.589 174.589 175.029 -0.440 RESID 13 (N): CA 51.608 51.608 52.583 -0.975 RESID 13 (N): CB 40.613 40.613 40.771 -0.158 RESID 13 (N): H 7.864 7.864 8.302 -0.438 RESID 14 (S): N 121.333 121.333 119.373 1.960 RESID 14 (S): HA 4.133 4.133 4.379 -0.246 RESID 14 (S): C 175.517 175.517 175.022 0.495 RESID 14 (S): CA 61.034 61.034 60.784 0.250 RESID 14 (S): CB 63.396 63.396 63.267 0.128 RESID 14 (S): H 9.006 9.006 9.040 -0.034 RESID 15 (T): N 116.728 116.728 115.651 1.077 RESID 15 (T): HA 4.212 4.212 4.193 0.019 RESID 15 (T): C 175.763 175.763 175.274 0.489 RESID 15 (T): CA 65.480 65.480 64.772 0.708 RESID 15 (T): CB 68.613 68.613 68.857 -0.244 RESID 15 (T): H 8.154 8.154 8.280 -0.126 RESID 16 (K): N 119.073 119.073 117.800 1.273 RESID 16 (K): HA 4.260 4.260 4.551 -0.291 RESID 16 (K): C 175.839 175.839 176.156 -0.317 RESID 16 (K): CA 56.733 56.733 55.937 0.796 RESID 16 (K): CB 33.427 33.427 34.300 -0.874 RESID 16 (K): H 7.565 7.565 7.528 0.037 RESID 17 (N): N 110.790 110.790 115.075 -4.285 RESID 17 (N): HA 4.056 4.056 4.091 -0.035 RESID 17 (N): C 172.507 172.507 173.430 -0.923 RESID 17 (N): CA 54.765 54.765 54.482 0.283 RESID 17 (N): CB 36.993 36.993 37.223 -0.230 RESID 17 (N): H 7.891 7.891 7.974 -0.083 RESID 18 (F): N 111.403 111.403 115.467 -4.064 RESID 18 (F): HA 5.122 5.122 5.698 -0.576 RESID 18 (F): C 172.109 172.109 174.720 -2.611 RESID 18 (F): CA 56.736 56.736 56.572 0.164 RESID 18 (F): CB 41.944 41.944 43.822 -1.878 RESID 18 (F): H 7.145 7.145 7.039 0.106 RESID 19 (G): N 105.679 105.679 106.505 -0.826 RESID 19 (G): C 170.671 170.671 171.552 -0.881 RESID 19 (G): CA 45.354 45.354 45.060 0.293 RESID 19 (G): H 8.344 8.344 8.248 0.096 RESID 20 (F): N 114.385 114.385 116.943 -2.558 RESID 20 (F): HA 5.348 5.348 5.418 -0.070 RESID 20 (F): C 174.684 174.684 174.359 0.325 RESID 20 (F): CA 56.692 56.692 56.348 0.344 RESID 20 (F): CB 45.138 45.138 44.408 0.730 RESID 20 (F): H 7.938 7.938 7.951 -0.013 RESID 21 (I): N 122.983 122.983 118.648 4.335 RESID 21 (I): HA 4.234 4.234 4.900 -0.666 RESID 21 (I): C 174.362 174.362 173.673 0.689 RESID 21 (I): CA 59.963 59.963 60.687 -0.724 RESID 21 (I): CB 41.465 41.465 41.992 -0.527 RESID 21 (I): H 9.512 9.512 8.817 0.695 RESID 22 (E): N 126.299 126.299 123.341 2.958 RESID 22 (E): HA 4.866 4.866 5.163 -0.297 RESID 22 (E): C 176.463 176.463 175.089 1.374 RESID 22 (E): CA 54.637 54.637 54.371 0.266 RESID 22 (E): CB 32.256 32.256 33.803 -1.547 RESID 22 (E): H 9.188 9.188 8.964 0.224 RESID 23 (Q): N 125.044 125.044 121.256 3.788 RESID 23 (Q): HA 4.603 4.603 4.499 0.104 RESID 23 (Q): C 176.463 176.463 176.116 0.347 RESID 23 (Q): CA 57.010 57.010 55.583 1.427 RESID 23 (Q): CB 31.723 31.723 29.625 2.098 RESID 23 (Q): H 9.368 9.368 8.815 0.553 RESID 24 (D): N 123.911 123.911 123.893 0.018 RESID 24 (D): HA 4.589 4.589 4.365 0.224 RESID 24 (D): C 177.069 177.069 176.201 0.868 RESID 24 (D): CA 55.920 55.920 56.805 -0.885 RESID 24 (D): CB 41.566 41.566 40.845 0.721 RESID 24 (D): H 8.812 8.812 9.004 -0.192 RESID 25 (N): N 114.649 114.649 116.024 -1.375 RESID 25 (N): HA 4.622 4.622 4.668 -0.046 RESID 25 (N): C 176.236 176.236 175.149 1.087 RESID 25 (N): CA 53.460 53.460 52.995 0.465 RESID 25 (N): CB 38.978 38.978 38.879 0.099 RESID 25 (N): H 8.387 8.387 8.005 0.382 RESID 26 (G): N 107.807 107.807 107.756 0.051 RESID 26 (G): C 175.119 175.119 173.851 1.268 RESID 26 (G): CA 45.718 45.718 44.950 0.768 RESID 26 (G): H 8.136 8.136 8.017 0.119 RESID 27 (G): N 106.991 106.991 108.105 -1.114 RESID 27 (G): C 173.340 173.340 174.239 -0.899 RESID 27 (G): CA 44.802 44.802 44.163 0.639 RESID 27 (G): H 8.028 8.028 8.027 0.001 RESID 28 (K): N 120.252 120.252 120.241 0.011 RESID 28 (K): HA 4.283 4.283 4.394 -0.111 RESID 28 (K): C 176.160 176.160 176.416 -0.256 RESID 28 (K): CA 56.435 56.435 55.848 0.587 RESID 28 (K): CB 33.640 33.640 33.535 0.105 RESID 28 (K): H 8.279 8.279 8.377 -0.098 RESID 29 (D): N 121.058 121.058 122.194 -1.136 RESID 29 (D): HA 4.979 4.979 4.983 -0.004 RESID 29 (D): C 176.463 176.463 175.899 0.564 RESID 29 (D): CA 55.066 55.066 54.103 0.963 RESID 29 (D): CB 41.305 41.305 41.185 0.120 RESID 29 (D): H 8.398 8.398 8.515 -0.117 RESID 30 (V): N 121.758 121.758 123.410 -1.652 RESID 30 (V): HA 4.283 4.283 4.422 -0.139 RESID 30 (V): C 174.703 174.703 173.529 1.174 RESID 30 (V): CA 61.504 61.504 59.988 1.516 RESID 30 (V): CB 34.811 34.811 34.927 -0.116 RESID 30 (V): H 9.188 9.188 8.288 0.900 RESID 31 (F): N 129.568 129.568 126.332 3.236 RESID 31 (F): HA 4.131 4.131 4.505 -0.374 RESID 31 (F): C 173.226 173.226 173.470 -0.244 RESID 31 (F): CA 58.774 58.774 54.502 4.272 RESID 31 (F): CB 40.773 40.773 39.146 1.627 RESID 31 (F): H 8.631 8.631 8.027 0.604 RESID 32 (V): N 123.423 123.423 121.008 2.415 RESID 32 (V): HA 4.720 4.720 4.418 0.302 RESID 32 (V): C 171.277 171.277 174.151 -2.874 RESID 32 (V): CA 58.953 58.953 59.853 -0.900 RESID 32 (V): CB 34.704 34.704 35.500 -0.796 RESID 32 (V): H 7.923 7.923 8.527 -0.604 RESID 33 (H): N 127.520 127.520 126.154 1.366 RESID 33 (H): HA 4.878 4.878 5.430 -0.552 RESID 33 (H): C 176.047 176.047 175.552 0.495 RESID 33 (H): CA 56.412 56.412 54.048 2.364 RESID 33 (H): CB 34.811 34.811 33.440 1.371 RESID 33 (H): H 9.433 9.433 8.385 1.048 RESID 34 (K): N 126.435 126.435 123.373 3.062 RESID 34 (K): HA 3.971 3.971 3.939 0.032 RESID 34 (K): C 176.899 176.899 177.660 -0.761 RESID 34 (K): CA 59.599 59.599 58.524 1.075 RESID 34 (K): CB 34.119 34.119 32.335 1.784 RESID 34 (K): H 7.636 7.636 7.500 0.136 RESID 35 (S): N 115.715 115.715 114.928 0.787 RESID 35 (S): HA 4.296 4.296 4.088 0.208 RESID 35 (S): C 177.883 177.883 176.275 1.608 RESID 35 (S): CA 61.904 61.904 61.422 0.482 RESID 35 (S): CB 60.694 60.694 62.679 -1.985 RESID 35 (S): H 9.826 9.826 7.695 2.131 RESID 36 (A): N 125.372 125.372 123.477 1.895 RESID 36 (A): HA 4.474 4.474 4.112 0.362 RESID 36 (A): C 180.060 180.060 179.038 1.022 RESID 36 (A): CA 54.875 54.875 54.601 0.274 RESID 36 (A): CB 19.480 19.480 18.429 1.051 RESID 36 (A): H 7.894 7.894 7.772 0.122 RESID 37 (V): N 123.658 123.658 118.705 4.953 RESID 37 (V): HA 3.231 3.231 3.530 -0.299 RESID 37 (V): C 177.788 177.788 177.441 0.347 RESID 37 (V): CA 67.299 67.299 67.021 0.278 RESID 37 (V): CB 31.723 31.723 31.677 0.046 RESID 37 (V): H 7.375 7.375 7.430 -0.055 RESID 38 (D): N 119.153 119.153 120.285 -1.132 RESID 38 (D): HA 4.455 4.455 4.304 0.151 RESID 38 (D): C 181.139 181.139 177.757 3.382 RESID 38 (D): CA 57.034 57.034 57.210 -0.176 RESID 38 (D): CB 40.347 40.347 40.798 -0.451 RESID 38 (D): H 9.013 9.013 8.412 0.601 RESID 39 (A): N 122.566 122.566 120.625 1.941 RESID 39 (A): HA 4.209 4.209 4.142 0.067 RESID 39 (A): C 178.545 178.545 177.877 0.668 RESID 39 (A): CA 54.958 54.958 53.935 1.023 RESID 39 (A): CB 17.990 17.990 19.128 -1.138 RESID 39 (A): H 7.950 7.950 7.750 0.200 RESID 40 (A): N 118.104 118.104 117.588 0.516 RESID 40 (A): HA 4.531 4.531 4.556 -0.025 RESID 40 (A): C 177.523 177.523 177.582 -0.059 RESID 40 (A): CA 52.177 52.177 51.390 0.787 RESID 40 (A): CB 19.853 19.853 20.486 -0.633 RESID 40 (A): H 7.261 7.261 7.251 0.010 RESID 41 (G): N 107.328 107.328 108.670 -1.342 RESID 41 (G): C 174.362 174.362 174.448 -0.086 RESID 41 (G): CA 45.743 45.743 45.297 0.446 RESID 41 (G): H 8.067 8.067 8.313 -0.246 RESID 42 (L): N 118.370 118.370 121.241 -2.871 RESID 42 (L): HA 4.498 4.498 4.278 0.220 RESID 42 (L): C 176.766 176.766 177.935 -1.169 RESID 42 (L): CA 53.440 53.440 54.616 -1.176 RESID 42 (L): CB 43.807 43.807 42.549 1.258 RESID 42 (L): H 7.326 7.326 7.582 -0.256 RESID 43 (H): N 117.293 117.293 122.955 -5.662 RESID 43 (H): HA 4.556 4.556 4.344 0.212 RESID 43 (H): C 174.457 174.457 174.789 -0.332 RESID 43 (H): CA 57.054 57.054 58.641 -1.587 RESID 43 (H): CB 29.860 29.860 30.537 -0.677 RESID 43 (H): H 8.920 8.920 8.693 0.227 RESID 44 (S): N 110.393 110.393 110.344 0.049 RESID 44 (S): HA 4.063 4.063 4.411 -0.348 RESID 44 (S): C 171.920 171.920 172.757 -0.837 RESID 44 (S): CA 57.034 57.034 58.000 -0.966 RESID 44 (S): CB 63.981 63.981 65.548 -1.567 RESID 44 (S): H 7.644 7.644 7.810 -0.166 RESID 45 (L): N 117.296 117.296 124.136 -6.840 RESID 45 (L): HA 4.593 4.593 4.605 -0.012 RESID 45 (L): C 174.760 174.760 175.574 -0.814 RESID 45 (L): CA 53.546 53.546 54.251 -0.704 RESID 45 (L): CB 45.191 45.191 42.790 2.401 RESID 45 (L): H 6.549 6.549 8.349 -1.800 RESID 46 (E): N 119.812 119.812 118.054 1.758 RESID 46 (E): HA 4.588 4.588 4.626 -0.038 RESID 46 (E): C 175.422 175.422 175.053 0.369 RESID 46 (E): CA 54.359 54.359 54.645 -0.286 RESID 46 (E): CB 32.256 32.256 32.069 0.187 RESID 46 (E): H 8.389 8.389 8.217 0.172 RESID 47 (E): N 121.908 121.908 121.926 -0.018 RESID 47 (E): HA 3.566 3.566 4.433 -0.867 RESID 47 (E): C 177.391 177.391 177.641 -0.250 RESID 47 (E): CA 58.594 58.594 56.720 1.874 RESID 47 (E): CB 29.594 29.594 29.604 -0.010 RESID 47 (E): H 8.737 8.737 8.703 0.034 RESID 48 (G): N 113.495 113.495 111.304 2.191 RESID 48 (G): C 173.946 173.946 174.389 -0.443 RESID 48 (G): CA 45.449 45.449 45.135 0.314 RESID 48 (G): H 9.059 9.059 8.516 0.543 RESID 49 (Q): N 119.986 119.986 122.868 -2.882 RESID 49 (Q): HA 4.213 4.213 4.355 -0.142 RESID 49 (Q): C 175.744 175.744 174.952 0.792 RESID 49 (Q): CA 56.993 56.993 55.298 1.695 RESID 49 (Q): CB 30.552 30.552 28.776 1.776 RESID 49 (Q): H 7.770 7.770 7.665 0.105 RESID 50 (D): N 125.478 125.478 126.581 -1.103 RESID 50 (D): HA 5.243 5.243 4.949 0.294 RESID 50 (D): C 175.914 175.914 175.153 0.761 RESID 50 (D): CA 55.322 55.322 55.676 -0.354 RESID 50 (D): CB 42.636 42.636 42.096 0.540 RESID 50 (D): H 8.608 8.608 8.671 -0.063 RESID 51 (V): N 117.833 117.833 123.629 -5.796 RESID 51 (V): HA 5.161 5.161 4.841 0.320 RESID 51 (V): C 172.980 172.980 173.493 -0.513 RESID 51 (V): CA 59.344 59.344 59.632 -0.287 RESID 51 (V): CB 36.833 36.833 36.339 0.494 RESID 51 (V): H 8.793 8.793 9.155 -0.362 RESID 52 (I): N 123.702 123.702 126.680 -2.978 RESID 52 (I): HA 5.256 5.256 5.307 -0.051 RESID 52 (I): C 174.741 174.741 175.377 -0.636 RESID 52 (I): CA 59.642 59.642 59.729 -0.087 RESID 52 (I): CB 40.775 40.775 38.885 1.890 RESID 52 (I): H 8.990 8.990 9.058 -0.068 RESID 53 (F): N 122.138 122.138 123.710 -1.572 RESID 53 (F): HA 5.226 5.226 5.202 0.024 RESID 53 (F): C 171.371 171.371 173.018 -1.647 RESID 53 (F): CA 55.794 55.794 55.173 0.621 RESID 53 (F): CB 41.678 41.678 41.695 -0.017 RESID 53 (F): H 9.115 9.115 8.396 0.719 RESID 54 (D): N 117.945 117.945 118.972 -1.027 RESID 54 (D): HA 5.175 5.175 5.315 -0.140 RESID 54 (D): C 174.476 174.476 174.331 0.145 RESID 54 (D): CA 52.157 52.157 53.881 -1.724 RESID 54 (D): CB 42.689 42.689 44.693 -2.004 RESID 54 (D): H 8.955 8.955 9.098 -0.143 RESID 55 (L): N 122.822 122.822 124.330 -1.508 RESID 55 (L): HA 5.269 5.269 5.165 0.104 RESID 55 (L): C 176.160 176.160 174.530 1.630 RESID 55 (L): CA 54.513 54.513 53.435 1.078 RESID 55 (L): CB 46.096 46.096 45.456 0.640 RESID 55 (L): H 8.539 8.539 8.922 -0.383 RESID 56 (E): N 127.126 127.126 125.864 1.262 RESID 56 (E): HA 4.681 4.681 4.812 -0.131 RESID 56 (E): C 174.286 174.286 175.191 -0.905 RESID 56 (E): CA 55.110 55.110 53.833 1.277 RESID 56 (E): CB 33.533 33.533 32.779 0.754 RESID 56 (E): H 9.114 9.114 7.522 1.592 RESID 57 (E): N 123.991 123.991 120.745 3.246 RESID 57 (E): HA 5.305 5.305 4.797 0.508 RESID 57 (E): C 176.141 176.141 176.232 -0.091 RESID 57 (E): CA 55.322 55.322 54.863 0.459 RESID 57 (E): CB 32.149 32.149 30.761 1.388 RESID 57 (E): H 8.602 8.602 8.581 0.021 RESID 58 (K): N 123.941 123.941 128.656 -4.715 RESID 58 (K): HA 4.641 4.641 4.662 -0.021 RESID 58 (K): C 176.028 176.028 176.093 -0.065 RESID 58 (K): CA 56.049 56.049 55.202 0.847 RESID 58 (K): CB 35.449 35.449 32.708 2.741 RESID 58 (K): H 8.885 8.885 8.791 0.094 RESID 59 (Q): N 123.860 123.860 124.030 -0.170 RESID 59 (Q): HA 3.972 3.972 3.931 0.041 RESID 59 (Q): C 175.933 175.933 175.550 0.383 RESID 59 (Q): CA 56.819 56.819 57.072 -0.253 RESID 59 (Q): CB 27.145 27.145 27.045 0.100 RESID 59 (Q): H 9.521 9.521 9.153 0.368 RESID 60 (G): N 104.690 104.690 103.238 1.452 RESID 60 (G): C 173.794 173.794 174.196 -0.402 RESID 60 (G): CA 45.741 45.741 44.903 0.838 RESID 60 (G): H 8.774 8.774 9.318 -0.544 RESID 61 (K): N 121.572 121.572 121.948 -0.376 RESID 61 (K): HA 4.656 4.656 4.820 -0.164 RESID 61 (K): C 173.964 173.964 174.974 -1.010 RESID 61 (K): CA 55.087 55.087 54.707 0.380 RESID 61 (K): CB 35.130 35.130 34.896 0.234 RESID 61 (K): H 7.879 7.879 7.883 -0.004 RESID 62 (A): N 125.544 125.544 122.859 2.685 RESID 62 (A): HA 5.180 5.180 5.094 0.086 RESID 62 (A): C 176.652 176.652 174.881 1.771 RESID 62 (A): CA 51.236 51.236 50.919 0.317 RESID 62 (A): CB 21.184 21.184 21.243 -0.059 RESID 62 (A): H 8.371 8.371 8.396 -0.025 RESID 63 (Y): N 121.046 121.046 121.435 -0.389 RESID 63 (Y): HA 5.372 5.372 5.058 0.314 RESID 63 (Y): C 173.851 173.851 173.241 0.610 RESID 63 (Y): CA 56.689 56.689 53.500 3.189 RESID 63 (Y): CB 41.198 41.198 40.175 1.023 RESID 63 (Y): H 9.100 9.100 7.674 1.426 RESID 64 (A): N 122.631 122.631 126.270 -3.639 RESID 64 (A): HA 5.055 5.055 4.816 0.239 RESID 64 (A): C 176.255 176.255 175.935 0.320 RESID 64 (A): CA 51.087 51.087 50.533 0.554 RESID 64 (A): CB 20.438 20.438 19.141 1.297 RESID 64 (A): H 8.530 8.530 8.613 -0.083 RESID 65 (V): N 114.139 114.139 119.306 -5.167 RESID 65 (V): HA 4.736 4.736 4.532 0.204 RESID 65 (V): C 174.892 174.892 175.104 -0.212 RESID 65 (V): CA 59.063 59.063 58.575 0.487 RESID 65 (V): CB 36.195 36.195 35.721 0.474 RESID 65 (V): H 9.166 9.166 8.618 0.548 RESID 66 (N): N 118.454 118.454 117.328 1.126 RESID 66 (N): HA 4.348 4.348 4.351 -0.003 RESID 66 (N): C 175.214 175.214 174.939 0.275 RESID 66 (N): CA 53.183 53.183 53.839 -0.656 RESID 66 (N): CB 36.621 36.621 37.891 -1.270 RESID 66 (N): H 8.869 8.869 8.841 0.028 RESID 67 (L): N 118.296 118.296 118.510 -0.214 RESID 67 (L): HA 4.503 4.503 4.508 -0.005 RESID 67 (L): C 177.561 177.561 176.892 0.669 RESID 67 (L): CA 56.134 56.134 55.661 0.473 RESID 67 (L): CB 43.221 43.221 42.082 1.139 RESID 67 (L): H 8.499 8.499 7.901 0.598 RESID 68 (R): N 123.530 123.530 123.745 -0.215 RESID 68 (R): HA 4.575 4.575 4.585 -0.010 RESID 68 (R): C 174.703 174.703 174.137 0.566 RESID 68 (R): CA 55.341 55.341 53.997 1.344 RESID 68 (R): CB 34.172 34.172 33.937 0.235 RESID 68 (R): H 9.383 9.383 8.756 0.627 RESID 69 (I): N 120.665 120.665 121.912 -1.247 RESID 69 (I): HA 4.463 4.463 4.393 0.070 RESID 69 (I): C 175.801 175.801 175.996 -0.195 RESID 69 (I): CA 60.220 60.220 59.171 1.049 RESID 69 (I): CB 38.005 38.005 38.296 -0.291 RESID 69 (I): H 8.580 8.580 8.432 0.148 N HA C CA CB H RESID 3 (T): -4.899 0.159 -0.825 -0.772 2.209 -0.377 RESID 4 (N): -0.668 -0.351 -0.229 -0.599 -0.822 0.672 RESID 5 (I): 2.593 -0.332 -0.660 0.715 -2.768 0.565 RESID 6 (V): -1.048 0.598 1.174 -0.131 0.955 -0.483 RESID 7 (G): -0.681 ----- 0.401 0.248 ----- 0.660 RESID 8 (K): -0.599 0.225 0.502 0.222 0.074 -0.406 RESID 9 (V): -2.751 -0.209 -0.119 0.823 1.394 -0.072 RESID 10 (K): 4.796 0.069 -0.228 -0.074 0.826 0.671 RESID 11 (W): -4.257 -0.212 0.264 -0.237 0.544 -0.339 RESID 12 (Y): -1.612 -0.728 -1.096 1.091 -0.129 0.220 RESID 13 (N): 1.404 -0.213 -0.440 -0.975 -0.158 -0.438 RESID 14 (S): 1.960 -0.246 0.495 0.250 0.128 -0.034 RESID 15 (T): 1.077 0.019 0.489 0.708 -0.244 -0.126 RESID 16 (K): 1.273 -0.291 -0.317 0.796 -0.874 0.037 RESID 17 (N): -4.285 -0.035 -0.923 0.283 -0.230 -0.083 RESID 18 (F): -4.064 -0.576 -2.611 0.164 -1.878 0.106 RESID 19 (G): -0.826 ----- -0.881 0.293 ----- 0.096 RESID 20 (F): -2.558 -0.070 0.325 0.344 0.730 -0.013 RESID 21 (I): 4.335 -0.666 0.689 -0.724 -0.527 0.695 RESID 22 (E): 2.958 -0.297 1.374 0.266 -1.547 0.224 RESID 23 (Q): 3.788 0.104 0.347 1.427 2.098 0.553 RESID 24 (D): 0.018 0.224 0.868 -0.885 0.721 -0.192 RESID 25 (N): -1.375 -0.046 1.087 0.465 0.099 0.382 RESID 26 (G): 0.051 ----- 1.268 0.768 ----- 0.119 RESID 27 (G): -1.114 ----- -0.899 0.639 ----- 0.001 RESID 28 (K): 0.011 -0.111 -0.256 0.587 0.105 -0.098 RESID 29 (D): -1.136 -0.004 0.564 0.963 0.120 -0.117 RESID 30 (V): -1.652 -0.139 1.174 1.516 -0.116 0.900 RESID 31 (F): 3.236 -0.374 -0.244 4.272 1.627 0.604 RESID 32 (V): 2.415 0.302 -2.874 -0.900 -0.796 -0.604 RESID 33 (H): 1.366 -0.552 0.495 2.364 1.371 1.048 RESID 34 (K): 3.062 0.032 -0.761 1.075 1.784 0.136 RESID 35 (S): 0.787 0.208 1.608 0.482 -1.985 2.131 RESID 36 (A): 1.895 0.362 1.022 0.274 1.051 0.122 RESID 37 (V): 4.953 -0.299 0.347 0.278 0.046 -0.055 RESID 38 (D): -1.132 0.151 3.382 -0.176 -0.451 0.601 RESID 39 (A): 1.941 0.067 0.668 1.023 -1.138 0.200 RESID 40 (A): 0.516 -0.025 -0.059 0.787 -0.633 0.010 RESID 41 (G): -1.342 ----- -0.086 0.446 ----- -0.246 RESID 42 (L): -2.871 0.220 -1.169 -1.176 1.258 -0.256 RESID 43 (H): -5.662 0.212 -0.332 -1.587 -0.677 0.227 RESID 44 (S): 0.049 -0.348 -0.837 -0.966 -1.567 -0.166 RESID 45 (L): -6.840 -0.012 -0.814 -0.704 2.401 -1.800 RESID 46 (E): 1.758 -0.038 0.369 -0.286 0.187 0.172 RESID 47 (E): -0.018 -0.867 -0.250 1.874 -0.010 0.034 RESID 48 (G): 2.191 ----- -0.443 0.314 ----- 0.543 RESID 49 (Q): -2.882 -0.142 0.792 1.695 1.776 0.105 RESID 50 (D): -1.103 0.294 0.761 -0.354 0.540 -0.063 RESID 51 (V): -5.796 0.320 -0.513 -0.287 0.494 -0.362 RESID 52 (I): -2.978 -0.051 -0.636 -0.087 1.890 -0.068 RESID 53 (F): -1.572 0.024 -1.647 0.621 -0.017 0.719 RESID 54 (D): -1.027 -0.140 0.145 -1.724 -2.004 -0.143 RESID 55 (L): -1.508 0.104 1.630 1.078 0.640 -0.383 RESID 56 (E): 1.262 -0.131 -0.905 1.277 0.754 1.592 RESID 57 (E): 3.246 0.508 -0.091 0.459 1.388 0.021 RESID 58 (K): -4.715 -0.021 -0.065 0.847 2.741 0.094 RESID 59 (Q): -0.170 0.041 0.383 -0.253 0.100 0.368 RESID 60 (G): 1.452 ----- -0.402 0.838 ----- -0.544 RESID 61 (K): -0.376 -0.164 -1.010 0.380 0.234 -0.004 RESID 62 (A): 2.685 0.086 1.771 0.317 -0.059 -0.025 RESID 63 (Y): -0.389 0.314 0.610 3.189 1.023 1.426 RESID 64 (A): -3.639 0.239 0.320 0.554 1.297 -0.083 RESID 65 (V): -5.167 0.204 -0.212 0.487 0.474 0.548 RESID 66 (N): 1.126 -0.003 0.275 -0.656 -1.270 0.028 RESID 67 (L): -0.214 -0.005 0.669 0.473 1.139 0.598 RESID 68 (R): -0.215 -0.010 0.566 1.344 0.235 0.627 RESID 69 (I): -1.247 0.070 -0.195 1.049 -0.291 0.148 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 67 Average Difference: 0.391 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 61 Average Difference: 0.044 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 68 Average Difference: -0.065 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 68 Average Difference: -0.394 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 61 Average Difference: -0.221 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 67 Average Difference: -0.156 +/- 0.555 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.791 -0.104 RESID 2 (A): C 176.000 176.000 175.935 0.065 RESID 2 (A): CA 52.442 52.442 51.669 0.773 RESID 2 (A): CB 20.225 20.225 20.094 0.131 RESID 3 (T): N 110.168 110.168 114.833 -4.665 RESID 3 (T): HA 4.792 4.792 4.706 0.086 RESID 3 (T): C 173.794 173.794 174.662 -0.868 RESID 3 (T): CA 59.089 59.089 60.214 -1.125 RESID 3 (T): CB 72.498 72.498 70.520 1.978 RESID 3 (T): H 7.956 7.956 8.227 -0.271 RESID 4 (N): N 118.442 118.442 118.720 -0.278 RESID 4 (N): HA 3.871 3.871 4.197 -0.326 RESID 4 (N): C 173.681 173.681 173.686 -0.005 RESID 4 (N): CA 54.082 54.082 54.760 -0.678 RESID 4 (N): CB 36.408 36.408 37.378 -0.970 RESID 4 (N): H 9.386 9.386 9.112 0.274 RESID 5 (I): N 122.631 122.631 119.861 2.770 RESID 5 (I): HA 3.753 3.753 4.123 -0.370 RESID 5 (I): C 174.173 174.173 174.567 -0.394 RESID 5 (I): CA 60.495 60.495 59.578 0.917 RESID 5 (I): CB 37.366 37.366 40.612 -3.246 RESID 5 (I): H 9.014 9.014 8.386 0.628 RESID 6 (V): N 122.517 122.517 123.206 -0.689 RESID 6 (V): HA 4.754 4.754 4.197 0.557 RESID 6 (V): C 176.823 176.823 175.591 1.232 RESID 6 (V): CA 61.460 61.460 61.272 0.188 RESID 6 (V): CB 32.841 32.841 32.076 0.765 RESID 6 (V): H 7.855 7.855 8.301 -0.446 RESID 7 (G): N 113.132 113.132 113.812 -0.680 RESID 7 (G): C 171.769 171.769 171.354 0.415 RESID 7 (G): CA 45.741 45.741 45.508 0.233 RESID 7 (G): H 9.056 9.056 8.500 0.556 RESID 8 (K): N 120.212 120.212 120.614 -0.402 RESID 8 (K): HA 5.471 5.471 5.400 0.071 RESID 8 (K): C 176.350 176.350 175.878 0.472 RESID 8 (K): CA 54.423 54.423 54.257 0.166 RESID 8 (K): CB 36.780 36.780 36.853 -0.073 RESID 8 (K): H 8.562 8.562 9.130 -0.568 RESID 9 (V): N 124.855 124.855 128.661 -3.806 RESID 9 (V): HA 3.593 3.593 3.959 -0.366 RESID 9 (V): C 175.952 175.952 176.540 -0.588 RESID 9 (V): CA 64.862 64.862 63.823 1.039 RESID 9 (V): CB 31.936 31.936 30.408 1.528 RESID 9 (V): H 9.039 9.039 9.121 -0.082 RESID 10 (K): N 134.578 134.578 129.641 4.937 RESID 10 (K): HA 4.361 4.361 4.230 0.131 RESID 10 (K): C 175.933 175.933 176.454 -0.521 RESID 10 (K): CA 58.407 58.407 59.379 -0.972 RESID 10 (K): CB 35.024 35.024 33.361 1.663 RESID 10 (K): H 9.363 9.363 8.796 0.567 RESID 11 (W): N 111.228 111.228 115.839 -4.611 RESID 11 (W): HA 4.632 4.632 4.875 -0.243 RESID 11 (W): C 173.662 173.662 173.414 0.248 RESID 11 (W): CA 56.137 56.137 56.227 -0.090 RESID 11 (W): CB 31.191 31.191 30.581 0.610 RESID 11 (W): H 7.415 7.415 7.484 -0.069 RESID 12 (Y): N 120.416 120.416 121.747 -1.331 RESID 12 (Y): HA 4.304 4.304 4.948 -0.644 RESID 12 (Y): C 172.620 172.620 173.975 -1.355 RESID 12 (Y): CA 59.943 59.943 57.857 2.086 RESID 12 (Y): CB 41.465 41.465 41.878 -0.413 RESID 12 (Y): H 9.060 9.060 8.732 0.328 RESID 13 (N): N 126.878 126.878 123.961 2.917 RESID 13 (N): HA 4.904 4.904 5.007 -0.103 RESID 13 (N): C 174.589 174.589 174.251 0.338 RESID 13 (N): CA 51.608 51.608 52.186 -0.578 RESID 13 (N): CB 40.613 40.613 40.791 -0.178 RESID 13 (N): H 7.864 7.864 8.719 -0.855 RESID 14 (S): N 121.333 121.333 122.290 -0.957 RESID 14 (S): HA 4.133 4.133 4.458 -0.325 RESID 14 (S): C 175.517 175.517 175.444 0.073 RESID 14 (S): CA 61.034 61.034 60.930 0.104 RESID 14 (S): CB 63.396 63.396 63.176 0.220 RESID 14 (S): H 9.006 9.006 8.969 0.037 RESID 15 (T): N 116.728 116.728 117.118 -0.390 RESID 15 (T): HA 4.212 4.212 4.174 0.038 RESID 15 (T): C 175.763 175.763 175.588 0.175 RESID 15 (T): CA 65.480 65.480 64.937 0.543 RESID 15 (T): CB 68.613 68.613 68.938 -0.325 RESID 15 (T): H 8.154 8.154 7.616 0.538 RESID 16 (K): N 119.073 119.073 118.420 0.653 RESID 16 (K): HA 4.260 4.260 4.475 -0.215 RESID 16 (K): C 175.839 175.839 176.105 -0.266 RESID 16 (K): CA 56.733 56.733 56.358 0.375 RESID 16 (K): CB 33.427 33.427 33.487 -0.060 RESID 16 (K): H 7.565 7.565 8.689 -1.124 RESID 17 (N): N 110.790 110.790 114.101 -3.311 RESID 17 (N): HA 4.056 4.056 4.216 -0.160 RESID 17 (N): C 172.507 172.507 173.596 -1.089 RESID 17 (N): CA 54.765 54.765 53.953 0.812 RESID 17 (N): CB 36.993 36.993 37.460 -0.467 RESID 17 (N): H 7.891 7.891 7.790 0.101 RESID 18 (F): N 111.403 111.403 115.438 -4.035 RESID 18 (F): HA 5.122 5.122 5.838 -0.716 RESID 18 (F): C 172.109 172.109 175.119 -3.010 RESID 18 (F): CA 56.736 56.736 56.443 0.293 RESID 18 (F): CB 41.944 41.944 43.656 -1.712 RESID 18 (F): H 7.145 7.145 7.203 -0.058 RESID 19 (G): N 105.679 105.679 106.091 -0.412 RESID 19 (G): C 170.671 170.671 171.739 -1.068 RESID 19 (G): CA 45.354 45.354 45.299 0.055 RESID 19 (G): H 8.344 8.344 8.065 0.279 RESID 20 (F): N 114.385 114.385 117.287 -2.902 RESID 20 (F): HA 5.348 5.348 5.182 0.166 RESID 20 (F): C 174.684 174.684 174.313 0.371 RESID 20 (F): CA 56.692 56.692 56.868 -0.176 RESID 20 (F): CB 45.138 45.138 44.256 0.882 RESID 20 (F): H 7.938 7.938 7.523 0.415 RESID 21 (I): N 122.983 122.983 119.787 3.196 RESID 21 (I): HA 4.234 4.234 4.892 -0.658 RESID 21 (I): C 174.362 174.362 173.834 0.528 RESID 21 (I): CA 59.963 59.963 60.336 -0.373 RESID 21 (I): CB 41.465 41.465 41.989 -0.524 RESID 21 (I): H 9.512 9.512 9.302 0.210 RESID 22 (E): N 126.299 126.299 122.815 3.484 RESID 22 (E): HA 4.866 4.866 5.228 -0.362 RESID 22 (E): C 176.463 176.463 174.955 1.508 RESID 22 (E): CA 54.637 54.637 54.157 0.479 RESID 22 (E): CB 32.256 32.256 33.781 -1.525 RESID 22 (E): H 9.188 9.188 9.159 0.029 RESID 23 (Q): N 125.044 125.044 122.178 2.866 RESID 23 (Q): HA 4.603 4.603 4.518 0.085 RESID 23 (Q): C 176.463 176.463 176.320 0.143 RESID 23 (Q): CA 57.010 57.010 55.249 1.761 RESID 23 (Q): CB 31.723 31.723 30.223 1.500 RESID 23 (Q): H 9.368 9.368 8.736 0.632 RESID 24 (D): N 123.911 123.911 125.052 -1.141 RESID 24 (D): HA 4.589 4.589 4.317 0.272 RESID 24 (D): C 177.069 177.069 176.559 0.510 RESID 24 (D): CA 55.920 55.920 56.848 -0.928 RESID 24 (D): CB 41.566 41.566 40.611 0.955 RESID 24 (D): H 8.812 8.812 9.060 -0.248 RESID 25 (N): N 114.649 114.649 115.974 -1.325 RESID 25 (N): HA 4.622 4.622 4.796 -0.174 RESID 25 (N): C 176.236 176.236 175.112 1.124 RESID 25 (N): CA 53.460 53.460 53.250 0.210 RESID 25 (N): CB 38.978 38.978 38.744 0.234 RESID 25 (N): H 8.387 8.387 8.052 0.335 RESID 26 (G): N 107.807 107.807 106.741 1.066 RESID 26 (G): C 175.119 175.119 174.335 0.784 RESID 26 (G): CA 45.718 45.718 44.918 0.800 RESID 26 (G): H 8.136 8.136 8.109 0.027 RESID 27 (G): N 106.991 106.991 108.244 -1.253 RESID 27 (G): C 173.340 173.340 173.661 -0.321 RESID 27 (G): CA 44.802 44.802 44.982 -0.180 RESID 27 (G): H 8.028 8.028 7.965 0.063 RESID 28 (K): N 120.252 120.252 119.380 0.872 RESID 28 (K): HA 4.283 4.283 4.674 -0.391 RESID 28 (K): C 176.160 176.160 174.507 1.653 RESID 28 (K): CA 56.435 56.435 54.853 1.582 RESID 28 (K): CB 33.640 33.640 35.436 -1.796 RESID 28 (K): H 8.279 8.279 8.137 0.142 RESID 29 (D): N 121.058 121.058 122.060 -1.002 RESID 29 (D): HA 4.979 4.979 4.878 0.101 RESID 29 (D): C 176.463 176.463 175.401 1.062 RESID 29 (D): CA 55.066 55.066 54.406 0.660 RESID 29 (D): CB 41.305 41.305 40.839 0.466 RESID 29 (D): H 8.398 8.398 8.595 -0.197 RESID 30 (V): N 121.758 121.758 124.553 -2.795 RESID 30 (V): HA 4.283 4.283 4.622 -0.339 RESID 30 (V): C 174.703 174.703 173.534 1.169 RESID 30 (V): CA 61.504 61.504 59.703 1.802 RESID 30 (V): CB 34.811 34.811 34.105 0.706 RESID 30 (V): H 9.188 9.188 8.089 1.099 RESID 31 (F): N 129.568 129.568 127.272 2.296 RESID 31 (F): HA 4.131 4.131 4.538 -0.407 RESID 31 (F): C 173.226 173.226 173.189 0.037 RESID 31 (F): CA 58.774 58.774 54.677 4.097 RESID 31 (F): CB 40.773 40.773 39.479 1.294 RESID 31 (F): H 8.631 8.631 8.739 -0.108 RESID 32 (V): N 123.423 123.423 120.565 2.858 RESID 32 (V): HA 4.720 4.720 4.217 0.503 RESID 32 (V): C 171.277 171.277 174.139 -2.862 RESID 32 (V): CA 58.953 58.953 60.127 -1.174 RESID 32 (V): CB 34.704 34.704 34.958 -0.254 RESID 32 (V): H 7.923 7.923 8.435 -0.512 RESID 33 (H): N 127.520 127.520 127.010 0.510 RESID 33 (H): HA 4.878 4.878 5.572 -0.694 RESID 33 (H): C 176.047 176.047 175.798 0.249 RESID 33 (H): CA 56.412 56.412 53.631 2.781 RESID 33 (H): CB 34.811 34.811 33.559 1.252 RESID 33 (H): H 9.433 9.433 8.142 1.291 RESID 34 (K): N 126.435 126.435 123.530 2.905 RESID 34 (K): HA 3.971 3.971 3.864 0.107 RESID 34 (K): C 176.899 176.899 177.788 -0.889 RESID 34 (K): CA 59.599 59.599 59.149 0.450 RESID 34 (K): CB 34.119 34.119 32.257 1.862 RESID 34 (K): H 7.636 7.636 7.438 0.198 RESID 35 (S): N 115.715 115.715 114.761 0.954 RESID 35 (S): HA 4.296 4.296 4.217 0.079 RESID 35 (S): C 177.883 177.883 176.269 1.614 RESID 35 (S): CA 61.904 61.904 61.399 0.505 RESID 35 (S): CB 60.694 60.694 62.645 -1.951 RESID 35 (S): H 9.826 9.826 7.690 2.136 RESID 36 (A): N 125.372 125.372 123.383 1.989 RESID 36 (A): HA 4.474 4.474 4.218 0.256 RESID 36 (A): C 180.060 180.060 179.548 0.512 RESID 36 (A): CA 54.875 54.875 55.008 -0.133 RESID 36 (A): CB 19.480 19.480 18.302 1.178 RESID 36 (A): H 7.894 7.894 7.842 0.052 RESID 37 (V): N 123.658 123.658 119.905 3.753 RESID 37 (V): HA 3.231 3.231 3.497 -0.266 RESID 37 (V): C 177.788 177.788 177.504 0.284 RESID 37 (V): CA 67.299 67.299 66.742 0.557 RESID 37 (V): CB 31.723 31.723 31.582 0.141 RESID 37 (V): H 7.375 7.375 7.201 0.174 RESID 38 (D): N 119.153 119.153 120.428 -1.275 RESID 38 (D): HA 4.455 4.455 4.274 0.181 RESID 38 (D): C 181.139 181.139 177.820 3.319 RESID 38 (D): CA 57.034 57.034 57.418 -0.384 RESID 38 (D): CB 40.347 40.347 40.174 0.173 RESID 38 (D): H 9.013 9.013 8.623 0.390 RESID 39 (A): N 122.566 122.566 120.697 1.869 RESID 39 (A): HA 4.209 4.209 4.174 0.035 RESID 39 (A): C 178.545 178.545 177.776 0.769 RESID 39 (A): CA 54.958 54.958 53.956 1.002 RESID 39 (A): CB 17.990 17.990 19.045 -1.055 RESID 39 (A): H 7.950 7.950 7.563 0.387 RESID 40 (A): N 118.104 118.104 118.277 -0.173 RESID 40 (A): HA 4.531 4.531 4.395 0.136 RESID 40 (A): C 177.523 177.523 177.657 -0.134 RESID 40 (A): CA 52.177 52.177 51.554 0.623 RESID 40 (A): CB 19.853 19.853 21.142 -1.290 RESID 40 (A): H 7.261 7.261 7.471 -0.210 RESID 41 (G): N 107.328 107.328 108.941 -1.613 RESID 41 (G): C 174.362 174.362 174.090 0.272 RESID 41 (G): CA 45.743 45.743 45.517 0.226 RESID 41 (G): H 8.067 8.067 8.306 -0.239 RESID 42 (L): N 118.370 118.370 120.032 -1.662 RESID 42 (L): HA 4.498 4.498 4.174 0.324 RESID 42 (L): C 176.766 176.766 177.150 -0.384 RESID 42 (L): CA 53.440 53.440 54.926 -1.486 RESID 42 (L): CB 43.807 43.807 41.937 1.870 RESID 42 (L): H 7.326 7.326 7.349 -0.023 RESID 43 (H): N 117.293 117.293 124.208 -6.915 RESID 43 (H): HA 4.556 4.556 4.473 0.083 RESID 43 (H): C 174.457 174.457 174.679 -0.222 RESID 43 (H): CA 57.054 57.054 57.453 -0.398 RESID 43 (H): CB 29.860 29.860 30.424 -0.564 RESID 43 (H): H 8.920 8.920 8.564 0.356 RESID 44 (S): N 110.393 110.393 113.620 -3.227 RESID 44 (S): HA 4.063 4.063 4.575 -0.512 RESID 44 (S): C 171.920 171.920 172.948 -1.028 RESID 44 (S): CA 57.034 57.034 57.856 -0.822 RESID 44 (S): CB 63.981 63.981 64.855 -0.874 RESID 44 (S): H 7.644 7.644 7.739 -0.095 RESID 45 (L): N 117.296 117.296 123.516 -6.220 RESID 45 (L): HA 4.593 4.593 4.661 -0.068 RESID 45 (L): C 174.760 174.760 175.375 -0.615 RESID 45 (L): CA 53.546 53.546 54.264 -0.718 RESID 45 (L): CB 45.191 45.191 43.831 1.360 RESID 45 (L): H 6.549 6.549 8.333 -1.784 RESID 46 (E): N 119.812 119.812 120.830 -1.018 RESID 46 (E): HA 4.588 4.588 4.616 -0.028 RESID 46 (E): C 175.422 175.422 175.094 0.328 RESID 46 (E): CA 54.359 54.359 54.532 -0.173 RESID 46 (E): CB 32.256 32.256 32.402 -0.146 RESID 46 (E): H 8.389 8.389 8.295 0.094 RESID 47 (E): N 121.908 121.908 121.457 0.451 RESID 47 (E): HA 3.566 3.566 4.385 -0.819 RESID 47 (E): C 177.391 177.391 177.468 -0.077 RESID 47 (E): CA 58.594 58.594 56.184 2.409 RESID 47 (E): CB 29.594 29.594 29.825 -0.230 RESID 47 (E): H 8.737 8.737 8.404 0.333 RESID 48 (G): N 113.495 113.495 110.328 3.167 RESID 48 (G): C 173.946 173.946 174.212 -0.266 RESID 48 (G): CA 45.449 45.449 45.238 0.211 RESID 48 (G): H 9.059 9.059 8.806 0.253 RESID 49 (Q): N 119.986 119.986 121.492 -1.506 RESID 49 (Q): HA 4.213 4.213 4.421 -0.208 RESID 49 (Q): C 175.744 175.744 174.982 0.762 RESID 49 (Q): CA 56.993 56.993 55.000 1.993 RESID 49 (Q): CB 30.552 30.552 29.231 1.321 RESID 49 (Q): H 7.770 7.770 7.685 0.085 RESID 50 (D): N 125.478 125.478 126.452 -0.974 RESID 50 (D): HA 5.243 5.243 4.909 0.334 RESID 50 (D): C 175.914 175.914 175.153 0.761 RESID 50 (D): CA 55.322 55.322 55.846 -0.525 RESID 50 (D): CB 42.636 42.636 41.843 0.793 RESID 50 (D): H 8.608 8.608 8.788 -0.180 RESID 51 (V): N 117.833 117.833 123.718 -5.885 RESID 51 (V): HA 5.161 5.161 4.791 0.370 RESID 51 (V): C 172.980 172.980 173.453 -0.473 RESID 51 (V): CA 59.344 59.344 59.698 -0.354 RESID 51 (V): CB 36.833 36.833 36.302 0.531 RESID 51 (V): H 8.793 8.793 9.144 -0.351 RESID 52 (I): N 123.702 123.702 126.366 -2.664 RESID 52 (I): HA 5.256 5.256 5.347 -0.091 RESID 52 (I): C 174.741 174.741 175.350 -0.609 RESID 52 (I): CA 59.642 59.642 59.529 0.113 RESID 52 (I): CB 40.775 40.775 39.460 1.315 RESID 52 (I): H 8.990 8.990 9.025 -0.035 RESID 53 (F): N 122.138 122.138 121.923 0.215 RESID 53 (F): HA 5.226 5.226 5.854 -0.628 RESID 53 (F): C 171.371 171.371 173.416 -2.045 RESID 53 (F): CA 55.794 55.794 55.150 0.644 RESID 53 (F): CB 41.678 41.678 41.537 0.141 RESID 53 (F): H 9.115 9.115 8.062 1.053 RESID 54 (D): N 117.945 117.945 118.527 -0.582 RESID 54 (D): HA 5.175 5.175 5.479 -0.304 RESID 54 (D): C 174.476 174.476 174.577 -0.101 RESID 54 (D): CA 52.157 52.157 53.445 -1.288 RESID 54 (D): CB 42.689 42.689 44.969 -2.280 RESID 54 (D): H 8.955 8.955 9.189 -0.234 RESID 55 (L): N 122.822 122.822 121.817 1.005 RESID 55 (L): HA 5.269 5.269 4.817 0.452 RESID 55 (L): C 176.160 176.160 174.153 2.007 RESID 55 (L): CA 54.513 54.513 53.822 0.691 RESID 55 (L): CB 46.096 46.096 46.940 -0.844 RESID 55 (L): H 8.539 8.539 8.891 -0.352 RESID 56 (E): N 127.126 127.126 124.824 2.302 RESID 56 (E): HA 4.681 4.681 4.585 0.096 RESID 56 (E): C 174.286 174.286 174.554 -0.268 RESID 56 (E): CA 55.110 55.110 54.009 1.101 RESID 56 (E): CB 33.533 33.533 32.667 0.866 RESID 56 (E): H 9.114 9.114 8.423 0.691 RESID 57 (E): N 123.991 123.991 126.119 -2.128 RESID 57 (E): HA 5.305 5.305 4.605 0.700 RESID 57 (E): C 176.141 176.141 176.806 -0.665 RESID 57 (E): CA 55.322 55.322 55.997 -0.675 RESID 57 (E): CB 32.149 32.149 30.277 1.872 RESID 57 (E): H 8.602 8.602 8.742 -0.140 RESID 58 (K): N 123.941 123.941 128.208 -4.267 RESID 58 (K): HA 4.641 4.641 4.349 0.292 RESID 58 (K): C 176.028 176.028 176.537 -0.509 RESID 58 (K): CA 56.049 56.049 56.527 -0.478 RESID 58 (K): CB 35.449 35.449 31.456 3.993 RESID 58 (K): H 8.885 8.885 8.945 -0.060 RESID 59 (Q): N 123.860 123.860 119.975 3.885 RESID 59 (Q): HA 3.972 3.972 4.037 -0.065 RESID 59 (Q): C 175.933 175.933 175.530 0.403 RESID 59 (Q): CA 56.819 56.819 57.148 -0.329 RESID 59 (Q): CB 27.145 27.145 27.320 -0.175 RESID 59 (Q): H 9.521 9.521 8.764 0.757 RESID 60 (G): N 104.690 104.690 102.434 2.256 RESID 60 (G): C 173.794 173.794 173.674 0.120 RESID 60 (G): CA 45.741 45.741 44.661 1.080 RESID 60 (G): H 8.774 8.774 8.085 0.689 RESID 61 (K): N 121.572 121.572 122.351 -0.779 RESID 61 (K): HA 4.656 4.656 4.560 0.096 RESID 61 (K): C 173.964 173.964 174.631 -0.667 RESID 61 (K): CA 55.087 55.087 55.272 -0.185 RESID 61 (K): CB 35.130 35.130 34.167 0.963 RESID 61 (K): H 7.879 7.879 7.962 -0.083 RESID 62 (A): N 125.544 125.544 123.720 1.824 RESID 62 (A): HA 5.180 5.180 4.766 0.414 RESID 62 (A): C 176.652 176.652 175.253 1.399 RESID 62 (A): CA 51.236 51.236 50.739 0.497 RESID 62 (A): CB 21.184 21.184 21.752 -0.568 RESID 62 (A): H 8.371 8.371 8.628 -0.257 RESID 63 (Y): N 121.046 121.046 121.026 0.020 RESID 63 (Y): HA 5.372 5.372 4.952 0.420 RESID 63 (Y): C 173.851 173.851 173.289 0.562 RESID 63 (Y): CA 56.689 56.689 54.125 2.564 RESID 63 (Y): CB 41.198 41.198 39.929 1.269 RESID 63 (Y): H 9.100 9.100 7.729 1.371 RESID 64 (A): N 122.631 122.631 126.151 -3.520 RESID 64 (A): HA 5.055 5.055 4.864 0.191 RESID 64 (A): C 176.255 176.255 176.153 0.102 RESID 64 (A): CA 51.087 51.087 50.601 0.486 RESID 64 (A): CB 20.438 20.438 19.321 1.117 RESID 64 (A): H 8.530 8.530 8.562 -0.032 RESID 65 (V): N 114.139 114.139 118.010 -3.871 RESID 65 (V): HA 4.736 4.736 4.511 0.225 RESID 65 (V): C 174.892 174.892 174.947 -0.055 RESID 65 (V): CA 59.063 59.063 58.636 0.427 RESID 65 (V): CB 36.195 36.195 35.740 0.455 RESID 65 (V): H 9.166 9.166 8.569 0.597 RESID 66 (N): N 118.454 118.454 119.098 -0.644 RESID 66 (N): HA 4.348 4.348 4.323 0.025 RESID 66 (N): C 175.214 175.214 174.273 0.941 RESID 66 (N): CA 53.183 53.183 53.791 -0.609 RESID 66 (N): CB 36.621 36.621 37.477 -0.856 RESID 66 (N): H 8.869 8.869 8.972 -0.103 RESID 67 (L): N 118.296 118.296 119.843 -1.547 RESID 67 (L): HA 4.503 4.503 4.898 -0.395 RESID 67 (L): C 177.561 177.561 177.219 0.342 RESID 67 (L): CA 56.134 56.134 55.137 0.997 RESID 67 (L): CB 43.221 43.221 42.337 0.884 RESID 67 (L): H 8.499 8.499 7.457 1.042 RESID 68 (R): N 123.530 123.530 124.550 -1.020 RESID 68 (R): HA 4.575 4.575 4.639 -0.064 RESID 68 (R): C 174.703 174.703 173.978 0.725 RESID 68 (R): CA 55.341 55.341 54.460 0.881 RESID 68 (R): CB 34.172 34.172 34.252 -0.080 RESID 68 (R): H 9.383 9.383 8.915 0.468 RESID 69 (I): N 120.665 120.665 121.136 -0.471 RESID 69 (I): HA 4.463 4.463 4.495 -0.032 RESID 69 (I): C 175.801 175.801 175.743 0.058 RESID 69 (I): CA 60.220 60.220 58.115 2.104 RESID 69 (I): CB 38.005 38.005 39.127 -1.121 RESID 69 (I): H 8.580 8.580 8.370 0.210 N HA C CA CB H RESID 3 (T): -4.665 0.086 -0.868 -1.125 1.978 -0.271 RESID 4 (N): -0.278 -0.326 -0.005 -0.678 -0.970 0.274 RESID 5 (I): 2.770 -0.370 -0.394 0.917 -3.246 0.628 RESID 6 (V): -0.689 0.557 1.232 0.188 0.765 -0.446 RESID 7 (G): -0.680 ----- 0.415 0.233 ----- 0.556 RESID 8 (K): -0.402 0.071 0.472 0.166 -0.073 -0.568 RESID 9 (V): -3.806 -0.366 -0.588 1.039 1.528 -0.082 RESID 10 (K): 4.937 0.131 -0.521 -0.972 1.663 0.567 RESID 11 (W): -4.611 -0.243 0.248 -0.090 0.610 -0.069 RESID 12 (Y): -1.331 -0.644 -1.355 2.086 -0.413 0.328 RESID 13 (N): 2.917 -0.103 0.338 -0.578 -0.178 -0.855 RESID 14 (S): -0.957 -0.325 0.073 0.104 0.220 0.037 RESID 15 (T): -0.390 0.038 0.175 0.543 -0.325 0.538 RESID 16 (K): 0.653 -0.215 -0.266 0.375 -0.060 -1.124 RESID 17 (N): -3.311 -0.160 -1.089 0.812 -0.467 0.101 RESID 18 (F): -4.035 -0.716 -3.010 0.293 -1.712 -0.058 RESID 19 (G): -0.412 ----- -1.068 0.055 ----- 0.279 RESID 20 (F): -2.902 0.166 0.371 -0.176 0.882 0.415 RESID 21 (I): 3.196 -0.658 0.528 -0.373 -0.524 0.210 RESID 22 (E): 3.484 -0.362 1.508 0.479 -1.525 0.029 RESID 23 (Q): 2.866 0.085 0.143 1.761 1.500 0.632 RESID 24 (D): -1.141 0.272 0.510 -0.928 0.955 -0.248 RESID 25 (N): -1.325 -0.174 1.124 0.210 0.234 0.335 RESID 26 (G): 1.066 ----- 0.784 0.800 ----- 0.027 RESID 27 (G): -1.253 ----- -0.321 -0.180 ----- 0.063 RESID 28 (K): 0.872 -0.391 1.653 1.582 -1.796 0.142 RESID 29 (D): -1.002 0.101 1.062 0.660 0.466 -0.197 RESID 30 (V): -2.795 -0.339 1.169 1.802 0.706 1.099 RESID 31 (F): 2.296 -0.407 0.037 4.097 1.294 -0.108 RESID 32 (V): 2.858 0.503 -2.862 -1.174 -0.254 -0.512 RESID 33 (H): 0.510 -0.694 0.249 2.781 1.252 1.291 RESID 34 (K): 2.905 0.107 -0.889 0.450 1.862 0.198 RESID 35 (S): 0.954 0.079 1.614 0.505 -1.951 2.136 RESID 36 (A): 1.989 0.256 0.512 -0.133 1.178 0.052 RESID 37 (V): 3.753 -0.266 0.284 0.557 0.141 0.174 RESID 38 (D): -1.275 0.181 3.319 -0.384 0.173 0.390 RESID 39 (A): 1.869 0.035 0.769 1.002 -1.055 0.387 RESID 40 (A): -0.173 0.136 -0.134 0.623 -1.290 -0.210 RESID 41 (G): -1.613 ----- 0.272 0.226 ----- -0.239 RESID 42 (L): -1.662 0.324 -0.384 -1.486 1.870 -0.023 RESID 43 (H): -6.915 0.083 -0.222 -0.398 -0.564 0.356 RESID 44 (S): -3.227 -0.512 -1.028 -0.822 -0.874 -0.095 RESID 45 (L): -6.220 -0.068 -0.615 -0.718 1.360 -1.784 RESID 46 (E): -1.018 -0.028 0.328 -0.173 -0.146 0.094 RESID 47 (E): 0.451 -0.819 -0.077 2.409 -0.230 0.333 RESID 48 (G): 3.167 ----- -0.266 0.211 ----- 0.253 RESID 49 (Q): -1.506 -0.208 0.762 1.993 1.321 0.085 RESID 50 (D): -0.974 0.334 0.761 -0.525 0.793 -0.180 RESID 51 (V): -5.885 0.370 -0.473 -0.354 0.531 -0.351 RESID 52 (I): -2.664 -0.091 -0.609 0.113 1.315 -0.035 RESID 53 (F): 0.215 -0.628 -2.045 0.644 0.141 1.053 RESID 54 (D): -0.582 -0.304 -0.101 -1.288 -2.280 -0.234 RESID 55 (L): 1.005 0.452 2.007 0.691 -0.844 -0.352 RESID 56 (E): 2.302 0.096 -0.268 1.101 0.866 0.691 RESID 57 (E): -2.128 0.700 -0.665 -0.675 1.872 -0.140 RESID 58 (K): -4.267 0.292 -0.509 -0.478 3.993 -0.060 RESID 59 (Q): 3.885 -0.065 0.403 -0.329 -0.175 0.757 RESID 60 (G): 2.256 ----- 0.120 1.080 ----- 0.689 RESID 61 (K): -0.779 0.096 -0.667 -0.185 0.963 -0.083 RESID 62 (A): 1.824 0.414 1.399 0.497 -0.568 -0.257 RESID 63 (Y): 0.020 0.420 0.562 2.564 1.269 1.371 RESID 64 (A): -3.520 0.191 0.102 0.486 1.117 -0.032 RESID 65 (V): -3.871 0.225 -0.055 0.427 0.455 0.597 RESID 66 (N): -0.644 0.025 0.941 -0.609 -0.856 -0.103 RESID 67 (L): -1.547 -0.395 0.342 0.997 0.884 1.042 RESID 68 (R): -1.020 -0.064 0.725 0.881 -0.080 0.468 RESID 69 (I): -0.471 -0.032 0.058 2.104 -1.121 0.210 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 67 Average Difference: 0.491 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 61 Average Difference: 0.053 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 68 Average Difference: -0.089 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 68 Average Difference: -0.390 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 61 Average Difference: -0.208 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 67 Average Difference: -0.152 +/- 0.576 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.968 -0.281 RESID 2 (A): C 176.000 176.000 175.149 0.851 RESID 2 (A): CA 52.442 52.442 51.112 1.330 RESID 2 (A): CB 20.225 20.225 22.086 -1.861 RESID 3 (T): N 110.168 110.168 113.389 -3.221 RESID 3 (T): HA 4.792 4.792 5.122 -0.330 RESID 3 (T): C 173.794 173.794 174.427 -0.633 RESID 3 (T): CA 59.089 59.089 59.826 -0.737 RESID 3 (T): CB 72.498 72.498 70.980 1.518 RESID 3 (T): H 7.956 7.956 8.026 -0.070 RESID 4 (N): N 118.442 118.442 120.037 -1.595 RESID 4 (N): HA 3.871 3.871 4.182 -0.311 RESID 4 (N): C 173.681 173.681 174.116 -0.435 RESID 4 (N): CA 54.082 54.082 54.491 -0.409 RESID 4 (N): CB 36.408 36.408 36.762 -0.354 RESID 4 (N): H 9.386 9.386 9.341 0.045 RESID 5 (I): N 122.631 122.631 119.252 3.379 RESID 5 (I): HA 3.753 3.753 4.038 -0.285 RESID 5 (I): C 174.173 174.173 174.808 -0.635 RESID 5 (I): CA 60.495 60.495 60.000 0.495 RESID 5 (I): CB 37.366 37.366 39.737 -2.371 RESID 5 (I): H 9.014 9.014 8.401 0.613 RESID 6 (V): N 122.517 122.517 122.697 -0.180 RESID 6 (V): HA 4.754 4.754 4.320 0.434 RESID 6 (V): C 176.823 176.823 175.664 1.159 RESID 6 (V): CA 61.460 61.460 60.999 0.461 RESID 6 (V): CB 32.841 32.841 32.600 0.241 RESID 6 (V): H 7.855 7.855 8.232 -0.377 RESID 7 (G): N 113.132 113.132 113.220 -0.088 RESID 7 (G): C 171.769 171.769 171.313 0.456 RESID 7 (G): CA 45.741 45.741 45.753 -0.012 RESID 7 (G): H 9.056 9.056 8.184 0.872 RESID 8 (K): N 120.212 120.212 120.088 0.124 RESID 8 (K): HA 5.471 5.471 5.189 0.282 RESID 8 (K): C 176.350 176.350 175.790 0.560 RESID 8 (K): CA 54.423 54.423 54.073 0.350 RESID 8 (K): CB 36.780 36.780 36.888 -0.108 RESID 8 (K): H 8.562 8.562 8.987 -0.425 RESID 9 (V): N 124.855 124.855 126.969 -2.114 RESID 9 (V): HA 3.593 3.593 3.824 -0.231 RESID 9 (V): C 175.952 175.952 176.686 -0.734 RESID 9 (V): CA 64.862 64.862 64.088 0.774 RESID 9 (V): CB 31.936 31.936 30.110 1.826 RESID 9 (V): H 9.039 9.039 9.002 0.037 RESID 10 (K): N 134.578 134.578 130.472 4.106 RESID 10 (K): HA 4.361 4.361 4.273 0.088 RESID 10 (K): C 175.933 175.933 176.222 -0.289 RESID 10 (K): CA 58.407 58.407 58.724 -0.316 RESID 10 (K): CB 35.024 35.024 33.887 1.137 RESID 10 (K): H 9.363 9.363 8.583 0.780 RESID 11 (W): N 111.228 111.228 115.255 -4.027 RESID 11 (W): HA 4.632 4.632 4.855 -0.223 RESID 11 (W): C 173.662 173.662 173.458 0.204 RESID 11 (W): CA 56.137 56.137 56.020 0.117 RESID 11 (W): CB 31.191 31.191 30.934 0.257 RESID 11 (W): H 7.415 7.415 7.858 -0.443 RESID 12 (Y): N 120.416 120.416 122.420 -2.004 RESID 12 (Y): HA 4.304 4.304 4.705 -0.401 RESID 12 (Y): C 172.620 172.620 173.598 -0.978 RESID 12 (Y): CA 59.943 59.943 58.444 1.498 RESID 12 (Y): CB 41.465 41.465 40.776 0.689 RESID 12 (Y): H 9.060 9.060 8.926 0.134 RESID 13 (N): N 126.878 126.878 126.149 0.729 RESID 13 (N): HA 4.904 4.904 5.042 -0.138 RESID 13 (N): C 174.589 174.589 175.007 -0.418 RESID 13 (N): CA 51.608 51.608 52.435 -0.827 RESID 13 (N): CB 40.613 40.613 39.531 1.082 RESID 13 (N): H 7.864 7.864 8.251 -0.387 RESID 14 (S): N 121.333 121.333 120.341 0.992 RESID 14 (S): HA 4.133 4.133 4.136 -0.003 RESID 14 (S): C 175.517 175.517 174.986 0.531 RESID 14 (S): CA 61.034 61.034 61.181 -0.147 RESID 14 (S): CB 63.396 63.396 62.931 0.465 RESID 14 (S): H 9.006 9.006 9.060 -0.054 RESID 15 (T): N 116.728 116.728 117.078 -0.350 RESID 15 (T): HA 4.212 4.212 4.127 0.085 RESID 15 (T): C 175.763 175.763 175.108 0.655 RESID 15 (T): CA 65.480 65.480 64.698 0.782 RESID 15 (T): CB 68.613 68.613 68.729 -0.116 RESID 15 (T): H 8.154 8.154 8.143 0.011 RESID 16 (K): N 119.073 119.073 117.703 1.370 RESID 16 (K): HA 4.260 4.260 4.396 -0.136 RESID 16 (K): C 175.839 175.839 175.952 -0.113 RESID 16 (K): CA 56.733 56.733 55.672 1.061 RESID 16 (K): CB 33.427 33.427 33.205 0.222 RESID 16 (K): H 7.565 7.565 7.312 0.253 RESID 17 (N): N 110.790 110.790 114.258 -3.468 RESID 17 (N): HA 4.056 4.056 4.233 -0.177 RESID 17 (N): C 172.507 172.507 173.422 -0.915 RESID 17 (N): CA 54.765 54.765 54.202 0.563 RESID 17 (N): CB 36.993 36.993 37.627 -0.634 RESID 17 (N): H 7.891 7.891 7.662 0.229 RESID 18 (F): N 111.403 111.403 112.147 -0.744 RESID 18 (F): HA 5.122 5.122 5.687 -0.565 RESID 18 (F): C 172.109 172.109 173.863 -1.754 RESID 18 (F): CA 56.736 56.736 55.815 0.921 RESID 18 (F): CB 41.944 41.944 41.990 -0.046 RESID 18 (F): H 7.145 7.145 6.966 0.179 RESID 19 (G): N 105.679 105.679 106.215 -0.536 RESID 19 (G): C 170.671 170.671 171.515 -0.844 RESID 19 (G): CA 45.354 45.354 45.092 0.262 RESID 19 (G): H 8.344 8.344 8.872 -0.528 RESID 20 (F): N 114.385 114.385 117.346 -2.961 RESID 20 (F): HA 5.348 5.348 5.355 -0.007 RESID 20 (F): C 174.684 174.684 174.365 0.319 RESID 20 (F): CA 56.692 56.692 56.703 -0.011 RESID 20 (F): CB 45.138 45.138 44.509 0.629 RESID 20 (F): H 7.938 7.938 8.207 -0.269 RESID 21 (I): N 122.983 122.983 119.067 3.916 RESID 21 (I): HA 4.234 4.234 4.938 -0.704 RESID 21 (I): C 174.362 174.362 173.678 0.684 RESID 21 (I): CA 59.963 59.963 60.582 -0.619 RESID 21 (I): CB 41.465 41.465 42.056 -0.591 RESID 21 (I): H 9.512 9.512 9.031 0.481 RESID 22 (E): N 126.299 126.299 122.920 3.379 RESID 22 (E): HA 4.866 4.866 5.210 -0.344 RESID 22 (E): C 176.463 176.463 174.969 1.494 RESID 22 (E): CA 54.637 54.637 54.395 0.242 RESID 22 (E): CB 32.256 32.256 33.756 -1.500 RESID 22 (E): H 9.188 9.188 9.121 0.067 RESID 23 (Q): N 125.044 125.044 122.212 2.832 RESID 23 (Q): HA 4.603 4.603 4.608 -0.005 RESID 23 (Q): C 176.463 176.463 176.631 -0.168 RESID 23 (Q): CA 57.010 57.010 54.909 2.101 RESID 23 (Q): CB 31.723 31.723 30.568 1.155 RESID 23 (Q): H 9.368 9.368 8.685 0.683 RESID 24 (D): N 123.911 123.911 123.291 0.620 RESID 24 (D): HA 4.589 4.589 4.358 0.231 RESID 24 (D): C 177.069 177.069 177.163 -0.094 RESID 24 (D): CA 55.920 55.920 56.895 -0.976 RESID 24 (D): CB 41.566 41.566 40.682 0.884 RESID 24 (D): H 8.812 8.812 9.082 -0.270 RESID 25 (N): N 114.649 114.649 115.591 -0.942 RESID 25 (N): HA 4.622 4.622 4.681 -0.059 RESID 25 (N): C 176.236 176.236 175.135 1.101 RESID 25 (N): CA 53.460 53.460 52.909 0.551 RESID 25 (N): CB 38.978 38.978 38.680 0.298 RESID 25 (N): H 8.387 8.387 7.988 0.399 RESID 26 (G): N 107.807 107.807 108.174 -0.367 RESID 26 (G): C 175.119 175.119 174.626 0.493 RESID 26 (G): CA 45.718 45.718 45.231 0.487 RESID 26 (G): H 8.136 8.136 8.032 0.104 RESID 27 (G): N 106.991 106.991 108.889 -1.898 RESID 27 (G): C 173.340 173.340 173.890 -0.550 RESID 27 (G): CA 44.802 44.802 44.206 0.596 RESID 27 (G): H 8.028 8.028 7.660 0.368 RESID 28 (K): N 120.252 120.252 119.610 0.642 RESID 28 (K): HA 4.283 4.283 4.262 0.021 RESID 28 (K): C 176.160 176.160 175.332 0.828 RESID 28 (K): CA 56.435 56.435 56.814 -0.379 RESID 28 (K): CB 33.640 33.640 33.290 0.350 RESID 28 (K): H 8.279 8.279 8.474 -0.195 RESID 29 (D): N 121.058 121.058 123.202 -2.144 RESID 29 (D): HA 4.979 4.979 4.924 0.055 RESID 29 (D): C 176.463 176.463 175.569 0.894 RESID 29 (D): CA 55.066 55.066 54.315 0.751 RESID 29 (D): CB 41.305 41.305 40.832 0.473 RESID 29 (D): H 8.398 8.398 8.691 -0.293 RESID 30 (V): N 121.758 121.758 123.389 -1.631 RESID 30 (V): HA 4.283 4.283 4.451 -0.168 RESID 30 (V): C 174.703 174.703 174.175 0.528 RESID 30 (V): CA 61.504 61.504 60.224 1.280 RESID 30 (V): CB 34.811 34.811 33.528 1.284 RESID 30 (V): H 9.188 9.188 7.853 1.335 RESID 31 (F): N 129.568 129.568 126.688 2.880 RESID 31 (F): HA 4.131 4.131 4.318 -0.187 RESID 31 (F): C 173.226 173.226 173.165 0.061 RESID 31 (F): CA 58.774 58.774 54.657 4.117 RESID 31 (F): CB 40.773 40.773 39.269 1.504 RESID 31 (F): H 8.631 8.631 8.604 0.027 RESID 32 (V): N 123.423 123.423 120.927 2.496 RESID 32 (V): HA 4.720 4.720 4.290 0.430 RESID 32 (V): C 171.277 171.277 173.952 -2.675 RESID 32 (V): CA 58.953 58.953 59.839 -0.886 RESID 32 (V): CB 34.704 34.704 35.432 -0.728 RESID 32 (V): H 7.923 7.923 8.539 -0.616 RESID 33 (H): N 127.520 127.520 127.370 0.150 RESID 33 (H): HA 4.878 4.878 5.544 -0.666 RESID 33 (H): C 176.047 176.047 175.534 0.513 RESID 33 (H): CA 56.412 56.412 54.222 2.190 RESID 33 (H): CB 34.811 34.811 33.430 1.381 RESID 33 (H): H 9.433 9.433 8.612 0.821 RESID 34 (K): N 126.435 126.435 123.372 3.063 RESID 34 (K): HA 3.971 3.971 3.947 0.024 RESID 34 (K): C 176.899 176.899 177.488 -0.589 RESID 34 (K): CA 59.599 59.599 58.805 0.794 RESID 34 (K): CB 34.119 34.119 32.317 1.802 RESID 34 (K): H 7.636 7.636 7.887 -0.251 RESID 35 (S): N 115.715 115.715 115.068 0.647 RESID 35 (S): HA 4.296 4.296 4.141 0.155 RESID 35 (S): C 177.883 177.883 176.261 1.622 RESID 35 (S): CA 61.904 61.904 61.286 0.618 RESID 35 (S): CB 60.694 60.694 62.425 -1.731 RESID 35 (S): H 9.826 9.826 7.711 2.115 RESID 36 (A): N 125.372 125.372 123.660 1.712 RESID 36 (A): HA 4.474 4.474 4.119 0.355 RESID 36 (A): C 180.060 180.060 179.245 0.815 RESID 36 (A): CA 54.875 54.875 54.578 0.297 RESID 36 (A): CB 19.480 19.480 18.319 1.161 RESID 36 (A): H 7.894 7.894 7.869 0.025 RESID 37 (V): N 123.658 123.658 119.540 4.118 RESID 37 (V): HA 3.231 3.231 3.526 -0.295 RESID 37 (V): C 177.788 177.788 177.362 0.426 RESID 37 (V): CA 67.299 67.299 67.187 0.112 RESID 37 (V): CB 31.723 31.723 31.759 -0.036 RESID 37 (V): H 7.375 7.375 7.390 -0.015 RESID 38 (D): N 119.153 119.153 120.110 -0.957 RESID 38 (D): HA 4.455 4.455 4.289 0.166 RESID 38 (D): C 181.139 181.139 177.752 3.387 RESID 38 (D): CA 57.034 57.034 57.246 -0.212 RESID 38 (D): CB 40.347 40.347 40.826 -0.479 RESID 38 (D): H 9.013 9.013 8.431 0.582 RESID 39 (A): N 122.566 122.566 120.242 2.324 RESID 39 (A): HA 4.209 4.209 4.197 0.012 RESID 39 (A): C 178.545 178.545 177.744 0.801 RESID 39 (A): CA 54.958 54.958 53.624 1.334 RESID 39 (A): CB 17.990 17.990 19.291 -1.302 RESID 39 (A): H 7.950 7.950 7.704 0.246 RESID 40 (A): N 118.104 118.104 117.917 0.187 RESID 40 (A): HA 4.531 4.531 4.405 0.126 RESID 40 (A): C 177.523 177.523 177.102 0.421 RESID 40 (A): CA 52.177 52.177 51.486 0.691 RESID 40 (A): CB 19.853 19.853 20.942 -1.089 RESID 40 (A): H 7.261 7.261 7.473 -0.212 RESID 41 (G): N 107.328 107.328 108.335 -1.007 RESID 41 (G): C 174.362 174.362 174.377 -0.015 RESID 41 (G): CA 45.743 45.743 45.483 0.260 RESID 41 (G): H 8.067 8.067 8.342 -0.275 RESID 42 (L): N 118.370 118.370 120.715 -2.345 RESID 42 (L): HA 4.498 4.498 4.257 0.241 RESID 42 (L): C 176.766 176.766 177.887 -1.121 RESID 42 (L): CA 53.440 53.440 55.046 -1.606 RESID 42 (L): CB 43.807 43.807 42.383 1.424 RESID 42 (L): H 7.326 7.326 7.482 -0.156 RESID 43 (H): N 117.293 117.293 122.349 -5.056 RESID 43 (H): HA 4.556 4.556 4.459 0.097 RESID 43 (H): C 174.457 174.457 175.628 -1.171 RESID 43 (H): CA 57.054 57.054 57.982 -0.928 RESID 43 (H): CB 29.860 29.860 30.530 -0.670 RESID 43 (H): H 8.920 8.920 8.685 0.235 RESID 44 (S): N 110.393 110.393 112.483 -2.090 RESID 44 (S): HA 4.063 4.063 4.503 -0.440 RESID 44 (S): C 171.920 171.920 172.768 -0.848 RESID 44 (S): CA 57.034 57.034 57.940 -0.906 RESID 44 (S): CB 63.981 63.981 64.426 -0.445 RESID 44 (S): H 7.644 7.644 7.707 -0.063 RESID 45 (L): N 117.296 117.296 124.919 -7.623 RESID 45 (L): HA 4.593 4.593 4.611 -0.018 RESID 45 (L): C 174.760 174.760 175.159 -0.399 RESID 45 (L): CA 53.546 53.546 54.216 -0.670 RESID 45 (L): CB 45.191 45.191 43.715 1.476 RESID 45 (L): H 6.549 6.549 8.466 -1.917 RESID 46 (E): N 119.812 119.812 118.503 1.309 RESID 46 (E): HA 4.588 4.588 4.622 -0.034 RESID 46 (E): C 175.422 175.422 175.002 0.420 RESID 46 (E): CA 54.359 54.359 54.648 -0.289 RESID 46 (E): CB 32.256 32.256 32.039 0.217 RESID 46 (E): H 8.389 8.389 8.222 0.167 RESID 47 (E): N 121.908 121.908 121.699 0.209 RESID 47 (E): HA 3.566 3.566 4.480 -0.914 RESID 47 (E): C 177.391 177.391 177.665 -0.274 RESID 47 (E): CA 58.594 58.594 56.407 2.187 RESID 47 (E): CB 29.594 29.594 29.708 -0.114 RESID 47 (E): H 8.737 8.737 8.573 0.164 RESID 48 (G): N 113.495 113.495 110.598 2.897 RESID 48 (G): C 173.946 173.946 174.226 -0.280 RESID 48 (G): CA 45.449 45.449 45.182 0.267 RESID 48 (G): H 9.059 9.059 8.550 0.509 RESID 49 (Q): N 119.986 119.986 121.932 -1.946 RESID 49 (Q): HA 4.213 4.213 4.488 -0.275 RESID 49 (Q): C 175.744 175.744 174.792 0.952 RESID 49 (Q): CA 56.993 56.993 54.687 2.306 RESID 49 (Q): CB 30.552 30.552 29.357 1.196 RESID 49 (Q): H 7.770 7.770 7.636 0.134 RESID 50 (D): N 125.478 125.478 126.001 -0.523 RESID 50 (D): HA 5.243 5.243 4.833 0.410 RESID 50 (D): C 175.914 175.914 175.141 0.773 RESID 50 (D): CA 55.322 55.322 55.851 -0.529 RESID 50 (D): CB 42.636 42.636 42.113 0.523 RESID 50 (D): H 8.608 8.608 8.814 -0.206 RESID 51 (V): N 117.833 117.833 122.807 -4.974 RESID 51 (V): HA 5.161 5.161 4.824 0.337 RESID 51 (V): C 172.980 172.980 173.482 -0.502 RESID 51 (V): CA 59.344 59.344 59.723 -0.379 RESID 51 (V): CB 36.833 36.833 36.442 0.391 RESID 51 (V): H 8.793 8.793 9.110 -0.317 RESID 52 (I): N 123.702 123.702 124.809 -1.107 RESID 52 (I): HA 5.256 5.256 5.157 0.099 RESID 52 (I): C 174.741 174.741 175.232 -0.491 RESID 52 (I): CA 59.642 59.642 59.605 0.037 RESID 52 (I): CB 40.775 40.775 39.570 1.205 RESID 52 (I): H 8.990 8.990 9.077 -0.087 RESID 53 (F): N 122.138 122.138 121.790 0.348 RESID 53 (F): HA 5.226 5.226 5.714 -0.488 RESID 53 (F): C 171.371 171.371 173.197 -1.826 RESID 53 (F): CA 55.794 55.794 55.439 0.355 RESID 53 (F): CB 41.678 41.678 41.517 0.162 RESID 53 (F): H 9.115 9.115 7.865 1.250 RESID 54 (D): N 117.945 117.945 118.121 -0.176 RESID 54 (D): HA 5.175 5.175 5.043 0.132 RESID 54 (D): C 174.476 174.476 174.120 0.356 RESID 54 (D): CA 52.157 52.157 53.697 -1.540 RESID 54 (D): CB 42.689 42.689 45.605 -2.917 RESID 54 (D): H 8.955 8.955 9.094 -0.139 RESID 55 (L): N 122.822 122.822 121.379 1.443 RESID 55 (L): HA 5.269 5.269 5.172 0.097 RESID 55 (L): C 176.160 176.160 174.173 1.987 RESID 55 (L): CA 54.513 54.513 53.301 1.212 RESID 55 (L): CB 46.096 46.096 46.743 -0.647 RESID 55 (L): H 8.539 8.539 8.820 -0.281 RESID 56 (E): N 127.126 127.126 125.300 1.826 RESID 56 (E): HA 4.681 4.681 4.627 0.054 RESID 56 (E): C 174.286 174.286 173.816 0.470 RESID 56 (E): CA 55.110 55.110 53.392 1.718 RESID 56 (E): CB 33.533 33.533 33.547 -0.014 RESID 56 (E): H 9.114 9.114 7.894 1.220 RESID 57 (E): N 123.991 123.991 124.387 -0.396 RESID 57 (E): HA 5.305 5.305 4.645 0.660 RESID 57 (E): C 176.141 176.141 176.509 -0.368 RESID 57 (E): CA 55.322 55.322 55.704 -0.382 RESID 57 (E): CB 32.149 32.149 30.707 1.442 RESID 57 (E): H 8.602 8.602 8.678 -0.076 RESID 58 (K): N 123.941 123.941 129.990 -6.049 RESID 58 (K): HA 4.641 4.641 4.575 0.066 RESID 58 (K): C 176.028 176.028 176.426 -0.398 RESID 58 (K): CA 56.049 56.049 55.974 0.075 RESID 58 (K): CB 35.449 35.449 31.495 3.954 RESID 58 (K): H 8.885 8.885 9.195 -0.310 RESID 59 (Q): N 123.860 123.860 119.159 4.701 RESID 59 (Q): HA 3.972 3.972 4.026 -0.054 RESID 59 (Q): C 175.933 175.933 175.554 0.379 RESID 59 (Q): CA 56.819 56.819 57.335 -0.516 RESID 59 (Q): CB 27.145 27.145 27.707 -0.562 RESID 59 (Q): H 9.521 9.521 8.643 0.878 RESID 60 (G): N 104.690 104.690 101.980 2.710 RESID 60 (G): C 173.794 173.794 173.516 0.278 RESID 60 (G): CA 45.741 45.741 44.765 0.976 RESID 60 (G): H 8.774 8.774 8.017 0.757 RESID 61 (K): N 121.572 121.572 122.187 -0.615 RESID 61 (K): HA 4.656 4.656 4.603 0.053 RESID 61 (K): C 173.964 173.964 174.727 -0.763 RESID 61 (K): CA 55.087 55.087 54.747 0.340 RESID 61 (K): CB 35.130 35.130 34.284 0.846 RESID 61 (K): H 7.879 7.879 7.988 -0.109 RESID 62 (A): N 125.544 125.544 124.638 0.906 RESID 62 (A): HA 5.180 5.180 4.833 0.347 RESID 62 (A): C 176.652 176.652 175.434 1.218 RESID 62 (A): CA 51.236 51.236 50.279 0.957 RESID 62 (A): CB 21.184 21.184 21.282 -0.098 RESID 62 (A): H 8.371 8.371 8.718 -0.347 RESID 63 (Y): N 121.046 121.046 121.116 -0.070 RESID 63 (Y): HA 5.372 5.372 4.859 0.513 RESID 63 (Y): C 173.851 173.851 173.193 0.658 RESID 63 (Y): CA 56.689 56.689 54.069 2.619 RESID 63 (Y): CB 41.198 41.198 39.954 1.244 RESID 63 (Y): H 9.100 9.100 7.706 1.394 RESID 64 (A): N 122.631 122.631 126.187 -3.556 RESID 64 (A): HA 5.055 5.055 5.173 -0.118 RESID 64 (A): C 176.255 176.255 176.167 0.088 RESID 64 (A): CA 51.087 51.087 50.387 0.700 RESID 64 (A): CB 20.438 20.438 19.684 0.754 RESID 64 (A): H 8.530 8.530 8.566 -0.036 RESID 65 (V): N 114.139 114.139 118.354 -4.215 RESID 65 (V): HA 4.736 4.736 4.536 0.200 RESID 65 (V): C 174.892 174.892 174.837 0.055 RESID 65 (V): CA 59.063 59.063 58.880 0.183 RESID 65 (V): CB 36.195 36.195 36.028 0.167 RESID 65 (V): H 9.166 9.166 8.924 0.242 RESID 66 (N): N 118.454 118.454 119.062 -0.608 RESID 66 (N): HA 4.348 4.348 4.376 -0.028 RESID 66 (N): C 175.214 175.214 174.350 0.864 RESID 66 (N): CA 53.183 53.183 54.012 -0.829 RESID 66 (N): CB 36.621 36.621 37.354 -0.733 RESID 66 (N): H 8.869 8.869 8.915 -0.046 RESID 67 (L): N 118.296 118.296 119.842 -1.546 RESID 67 (L): HA 4.503 4.503 4.879 -0.376 RESID 67 (L): C 177.561 177.561 176.840 0.721 RESID 67 (L): CA 56.134 56.134 55.072 1.062 RESID 67 (L): CB 43.221 43.221 42.463 0.758 RESID 67 (L): H 8.499 8.499 7.406 1.093 RESID 68 (R): N 123.530 123.530 123.364 0.166 RESID 68 (R): HA 4.575 4.575 4.708 -0.133 RESID 68 (R): C 174.703 174.703 173.920 0.783 RESID 68 (R): CA 55.341 55.341 54.213 1.128 RESID 68 (R): CB 34.172 34.172 33.539 0.633 RESID 68 (R): H 9.383 9.383 9.047 0.336 RESID 69 (I): N 120.665 120.665 121.402 -0.737 RESID 69 (I): HA 4.463 4.463 4.485 -0.022 RESID 69 (I): C 175.801 175.801 175.832 -0.031 RESID 69 (I): CA 60.220 60.220 58.144 2.076 RESID 69 (I): CB 38.005 38.005 39.006 -1.001 RESID 69 (I): H 8.580 8.580 8.382 0.198 N HA C CA CB H RESID 3 (T): -3.221 -0.330 -0.633 -0.737 1.518 -0.070 RESID 4 (N): -1.595 -0.311 -0.435 -0.409 -0.354 0.045 RESID 5 (I): 3.379 -0.285 -0.635 0.495 -2.371 0.613 RESID 6 (V): -0.180 0.434 1.159 0.461 0.241 -0.377 RESID 7 (G): -0.088 ----- 0.456 -0.012 ----- 0.872 RESID 8 (K): 0.124 0.282 0.560 0.350 -0.108 -0.425 RESID 9 (V): -2.114 -0.231 -0.734 0.774 1.826 0.037 RESID 10 (K): 4.106 0.088 -0.289 -0.316 1.137 0.780 RESID 11 (W): -4.027 -0.223 0.204 0.117 0.257 -0.443 RESID 12 (Y): -2.004 -0.401 -0.978 1.498 0.689 0.134 RESID 13 (N): 0.729 -0.138 -0.418 -0.827 1.082 -0.387 RESID 14 (S): 0.992 -0.003 0.531 -0.147 0.465 -0.054 RESID 15 (T): -0.350 0.085 0.655 0.782 -0.116 0.011 RESID 16 (K): 1.370 -0.136 -0.113 1.061 0.222 0.253 RESID 17 (N): -3.468 -0.177 -0.915 0.563 -0.634 0.229 RESID 18 (F): -0.744 -0.565 -1.754 0.921 -0.046 0.179 RESID 19 (G): -0.536 ----- -0.844 0.262 ----- -0.528 RESID 20 (F): -2.961 -0.007 0.319 -0.011 0.629 -0.269 RESID 21 (I): 3.916 -0.704 0.684 -0.619 -0.591 0.481 RESID 22 (E): 3.379 -0.344 1.494 0.242 -1.500 0.067 RESID 23 (Q): 2.832 -0.005 -0.168 2.101 1.155 0.683 RESID 24 (D): 0.620 0.231 -0.094 -0.976 0.884 -0.270 RESID 25 (N): -0.942 -0.059 1.101 0.551 0.298 0.399 RESID 26 (G): -0.367 ----- 0.493 0.487 ----- 0.104 RESID 27 (G): -1.898 ----- -0.550 0.596 ----- 0.368 RESID 28 (K): 0.642 0.021 0.828 -0.379 0.350 -0.195 RESID 29 (D): -2.144 0.055 0.894 0.751 0.473 -0.293 RESID 30 (V): -1.631 -0.168 0.528 1.280 1.284 1.335 RESID 31 (F): 2.880 -0.187 0.061 4.117 1.504 0.027 RESID 32 (V): 2.496 0.430 -2.675 -0.886 -0.728 -0.616 RESID 33 (H): 0.150 -0.666 0.513 2.190 1.381 0.821 RESID 34 (K): 3.063 0.024 -0.589 0.794 1.802 -0.251 RESID 35 (S): 0.647 0.155 1.622 0.618 -1.731 2.115 RESID 36 (A): 1.712 0.355 0.815 0.297 1.161 0.025 RESID 37 (V): 4.118 -0.295 0.426 0.112 -0.036 -0.015 RESID 38 (D): -0.957 0.166 3.387 -0.212 -0.479 0.582 RESID 39 (A): 2.324 0.012 0.801 1.334 -1.302 0.246 RESID 40 (A): 0.187 0.126 0.421 0.691 -1.089 -0.212 RESID 41 (G): -1.007 ----- -0.015 0.260 ----- -0.275 RESID 42 (L): -2.345 0.241 -1.121 -1.606 1.424 -0.156 RESID 43 (H): -5.056 0.097 -1.171 -0.928 -0.670 0.235 RESID 44 (S): -2.090 -0.440 -0.848 -0.906 -0.445 -0.063 RESID 45 (L): -7.623 -0.018 -0.399 -0.670 1.476 -1.917 RESID 46 (E): 1.309 -0.034 0.420 -0.289 0.217 0.167 RESID 47 (E): 0.209 -0.914 -0.274 2.187 -0.114 0.164 RESID 48 (G): 2.897 ----- -0.280 0.267 ----- 0.509 RESID 49 (Q): -1.946 -0.275 0.952 2.306 1.196 0.134 RESID 50 (D): -0.523 0.410 0.773 -0.529 0.523 -0.206 RESID 51 (V): -4.974 0.337 -0.502 -0.379 0.391 -0.317 RESID 52 (I): -1.107 0.099 -0.491 0.037 1.205 -0.087 RESID 53 (F): 0.348 -0.488 -1.826 0.355 0.162 1.250 RESID 54 (D): -0.176 0.132 0.356 -1.540 -2.917 -0.139 RESID 55 (L): 1.443 0.097 1.987 1.212 -0.647 -0.281 RESID 56 (E): 1.826 0.054 0.470 1.718 -0.014 1.220 RESID 57 (E): -0.396 0.660 -0.368 -0.382 1.442 -0.076 RESID 58 (K): -6.049 0.066 -0.398 0.075 3.954 -0.310 RESID 59 (Q): 4.701 -0.054 0.379 -0.516 -0.562 0.878 RESID 60 (G): 2.710 ----- 0.278 0.976 ----- 0.757 RESID 61 (K): -0.615 0.053 -0.763 0.340 0.846 -0.109 RESID 62 (A): 0.906 0.347 1.218 0.957 -0.098 -0.347 RESID 63 (Y): -0.070 0.513 0.658 2.619 1.244 1.394 RESID 64 (A): -3.556 -0.118 0.088 0.700 0.754 -0.036 RESID 65 (V): -4.215 0.200 0.055 0.183 0.167 0.242 RESID 66 (N): -0.608 -0.028 0.864 -0.829 -0.733 -0.046 RESID 67 (L): -1.546 -0.376 0.721 1.062 0.758 1.093 RESID 68 (R): 0.166 -0.133 0.783 1.128 0.633 0.336 RESID 69 (I): -0.737 -0.022 -0.031 2.076 -1.001 0.198 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 67 Average Difference: 0.264 +/- 2.540 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 61 Average Difference: 0.043 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 68 Average Difference: -0.125 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 68 Average Difference: -0.428 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 61 Average Difference: -0.239 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 67 Average Difference: -0.152 +/- 0.588 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.585 0.102 RESID 2 (A): C 176.000 176.000 176.194 -0.194 RESID 2 (A): CA 52.442 52.442 52.041 0.401 RESID 2 (A): CB 20.225 20.225 18.871 1.354 RESID 3 (T): N 110.168 110.168 115.945 -5.777 RESID 3 (T): HA 4.792 4.792 4.557 0.235 RESID 3 (T): C 173.794 173.794 174.503 -0.709 RESID 3 (T): CA 59.089 59.089 60.077 -0.988 RESID 3 (T): CB 72.498 72.498 70.251 2.247 RESID 3 (T): H 7.956 7.956 7.912 0.044 RESID 4 (N): N 118.442 118.442 121.306 -2.864 RESID 4 (N): HA 3.871 3.871 4.183 -0.312 RESID 4 (N): C 173.681 173.681 174.054 -0.373 RESID 4 (N): CA 54.082 54.082 54.173 -0.091 RESID 4 (N): CB 36.408 36.408 37.940 -1.532 RESID 4 (N): H 9.386 9.386 9.161 0.225 RESID 5 (I): N 122.631 122.631 120.901 1.730 RESID 5 (I): HA 3.753 3.753 4.091 -0.338 RESID 5 (I): C 174.173 174.173 174.728 -0.555 RESID 5 (I): CA 60.495 60.495 59.998 0.497 RESID 5 (I): CB 37.366 37.366 40.069 -2.703 RESID 5 (I): H 9.014 9.014 8.511 0.503 RESID 6 (V): N 122.517 122.517 124.389 -1.872 RESID 6 (V): HA 4.754 4.754 4.597 0.157 RESID 6 (V): C 176.823 176.823 175.628 1.195 RESID 6 (V): CA 61.460 61.460 60.945 0.515 RESID 6 (V): CB 32.841 32.841 32.673 0.168 RESID 6 (V): H 7.855 7.855 8.323 -0.468 RESID 7 (G): N 113.132 113.132 112.210 0.922 RESID 7 (G): C 171.769 171.769 171.507 0.262 RESID 7 (G): CA 45.741 45.741 45.471 0.270 RESID 7 (G): H 9.056 9.056 8.743 0.313 RESID 8 (K): N 120.212 120.212 121.480 -1.268 RESID 8 (K): HA 5.471 5.471 5.234 0.237 RESID 8 (K): C 176.350 176.350 176.310 0.040 RESID 8 (K): CA 54.423 54.423 54.560 -0.137 RESID 8 (K): CB 36.780 36.780 35.416 1.364 RESID 8 (K): H 8.562 8.562 8.813 -0.251 RESID 9 (V): N 124.855 124.855 127.730 -2.875 RESID 9 (V): HA 3.593 3.593 3.903 -0.310 RESID 9 (V): C 175.952 175.952 176.439 -0.487 RESID 9 (V): CA 64.862 64.862 63.340 1.522 RESID 9 (V): CB 31.936 31.936 30.024 1.912 RESID 9 (V): H 9.039 9.039 9.088 -0.049 RESID 10 (K): N 134.578 134.578 129.931 4.647 RESID 10 (K): HA 4.361 4.361 4.221 0.140 RESID 10 (K): C 175.933 175.933 176.257 -0.324 RESID 10 (K): CA 58.407 58.407 58.916 -0.509 RESID 10 (K): CB 35.024 35.024 33.524 1.500 RESID 10 (K): H 9.363 9.363 8.626 0.737 RESID 11 (W): N 111.228 111.228 114.811 -3.583 RESID 11 (W): HA 4.632 4.632 4.830 -0.198 RESID 11 (W): C 173.662 173.662 173.448 0.214 RESID 11 (W): CA 56.137 56.137 56.118 0.019 RESID 11 (W): CB 31.191 31.191 31.060 0.131 RESID 11 (W): H 7.415 7.415 7.669 -0.254 RESID 12 (Y): N 120.416 120.416 121.928 -1.512 RESID 12 (Y): HA 4.304 4.304 4.871 -0.567 RESID 12 (Y): C 172.620 172.620 173.942 -1.322 RESID 12 (Y): CA 59.943 59.943 58.469 1.474 RESID 12 (Y): CB 41.465 41.465 40.907 0.558 RESID 12 (Y): H 9.060 9.060 8.804 0.256 RESID 13 (N): N 126.878 126.878 126.734 0.144 RESID 13 (N): HA 4.904 4.904 5.045 -0.141 RESID 13 (N): C 174.589 174.589 175.326 -0.737 RESID 13 (N): CA 51.608 51.608 52.508 -0.900 RESID 13 (N): CB 40.613 40.613 39.125 1.488 RESID 13 (N): H 7.864 7.864 8.735 -0.871 RESID 14 (S): N 121.333 121.333 120.204 1.129 RESID 14 (S): HA 4.133 4.133 3.980 0.153 RESID 14 (S): C 175.517 175.517 175.089 0.428 RESID 14 (S): CA 61.034 61.034 60.603 0.431 RESID 14 (S): CB 63.396 63.396 63.013 0.383 RESID 14 (S): H 9.006 9.006 8.689 0.317 RESID 15 (T): N 116.728 116.728 114.662 2.066 RESID 15 (T): HA 4.212 4.212 4.242 -0.030 RESID 15 (T): C 175.763 175.763 175.106 0.657 RESID 15 (T): CA 65.480 65.480 64.131 1.349 RESID 15 (T): CB 68.613 68.613 68.729 -0.116 RESID 15 (T): H 8.154 8.154 8.069 0.085 RESID 16 (K): N 119.073 119.073 119.325 -0.252 RESID 16 (K): HA 4.260 4.260 4.463 -0.203 RESID 16 (K): C 175.839 175.839 176.269 -0.430 RESID 16 (K): CA 56.733 56.733 56.249 0.484 RESID 16 (K): CB 33.427 33.427 33.583 -0.156 RESID 16 (K): H 7.565 7.565 7.463 0.102 RESID 17 (N): N 110.790 110.790 114.252 -3.462 RESID 17 (N): HA 4.056 4.056 4.201 -0.145 RESID 17 (N): C 172.507 172.507 173.454 -0.947 RESID 17 (N): CA 54.765 54.765 54.348 0.417 RESID 17 (N): CB 36.993 36.993 36.837 0.156 RESID 17 (N): H 7.891 7.891 7.732 0.159 RESID 18 (F): N 111.403 111.403 115.516 -4.113 RESID 18 (F): HA 5.122 5.122 5.847 -0.725 RESID 18 (F): C 172.109 172.109 174.640 -2.531 RESID 18 (F): CA 56.736 56.736 56.642 0.094 RESID 18 (F): CB 41.944 41.944 43.973 -2.029 RESID 18 (F): H 7.145 7.145 7.161 -0.016 RESID 19 (G): N 105.679 105.679 106.756 -1.077 RESID 19 (G): C 170.671 170.671 171.554 -0.883 RESID 19 (G): CA 45.354 45.354 45.029 0.325 RESID 19 (G): H 8.344 8.344 8.196 0.148 RESID 20 (F): N 114.385 114.385 117.405 -3.020 RESID 20 (F): HA 5.348 5.348 5.261 0.087 RESID 20 (F): C 174.684 174.684 174.322 0.362 RESID 20 (F): CA 56.692 56.692 56.645 0.048 RESID 20 (F): CB 45.138 45.138 44.389 0.749 RESID 20 (F): H 7.938 7.938 7.856 0.082 RESID 21 (I): N 122.983 122.983 119.761 3.222 RESID 21 (I): HA 4.234 4.234 5.114 -0.880 RESID 21 (I): C 174.362 174.362 173.773 0.589 RESID 21 (I): CA 59.963 59.963 60.680 -0.717 RESID 21 (I): CB 41.465 41.465 41.614 -0.149 RESID 21 (I): H 9.512 9.512 8.617 0.895 RESID 22 (E): N 126.299 126.299 123.939 2.360 RESID 22 (E): HA 4.866 4.866 5.034 -0.168 RESID 22 (E): C 176.463 176.463 175.037 1.426 RESID 22 (E): CA 54.637 54.637 54.560 0.077 RESID 22 (E): CB 32.256 32.256 33.733 -1.477 RESID 22 (E): H 9.188 9.188 8.874 0.314 RESID 23 (Q): N 125.044 125.044 121.836 3.208 RESID 23 (Q): HA 4.603 4.603 4.607 -0.004 RESID 23 (Q): C 176.463 176.463 176.453 0.010 RESID 23 (Q): CA 57.010 57.010 55.191 1.819 RESID 23 (Q): CB 31.723 31.723 30.086 1.637 RESID 23 (Q): H 9.368 9.368 8.816 0.552 RESID 24 (D): N 123.911 123.911 122.108 1.803 RESID 24 (D): HA 4.589 4.589 4.414 0.175 RESID 24 (D): C 177.069 177.069 176.788 0.281 RESID 24 (D): CA 55.920 55.920 56.757 -0.837 RESID 24 (D): CB 41.566 41.566 40.598 0.968 RESID 24 (D): H 8.812 8.812 8.993 -0.181 RESID 25 (N): N 114.649 114.649 115.858 -1.209 RESID 25 (N): HA 4.622 4.622 4.694 -0.072 RESID 25 (N): C 176.236 176.236 175.263 0.973 RESID 25 (N): CA 53.460 53.460 52.990 0.470 RESID 25 (N): CB 38.978 38.978 38.347 0.631 RESID 25 (N): H 8.387 8.387 8.156 0.231 RESID 26 (G): N 107.807 107.807 107.696 0.111 RESID 26 (G): C 175.119 175.119 174.363 0.756 RESID 26 (G): CA 45.718 45.718 45.135 0.583 RESID 26 (G): H 8.136 8.136 8.045 0.091 RESID 27 (G): N 106.991 106.991 107.762 -0.771 RESID 27 (G): C 173.340 173.340 174.140 -0.800 RESID 27 (G): CA 44.802 44.802 44.380 0.422 RESID 27 (G): H 8.028 8.028 7.767 0.261 RESID 28 (K): N 120.252 120.252 119.842 0.410 RESID 28 (K): HA 4.283 4.283 4.252 0.031 RESID 28 (K): C 176.160 176.160 176.395 -0.235 RESID 28 (K): CA 56.435 56.435 56.397 0.038 RESID 28 (K): CB 33.640 33.640 33.249 0.391 RESID 28 (K): H 8.279 8.279 8.285 -0.006 RESID 29 (D): N 121.058 121.058 122.178 -1.120 RESID 29 (D): HA 4.979 4.979 4.636 0.343 RESID 29 (D): C 176.463 176.463 175.525 0.938 RESID 29 (D): CA 55.066 55.066 54.736 0.331 RESID 29 (D): CB 41.305 41.305 40.355 0.950 RESID 29 (D): H 8.398 8.398 8.589 -0.191 RESID 30 (V): N 121.758 121.758 124.099 -2.341 RESID 30 (V): HA 4.283 4.283 4.429 -0.146 RESID 30 (V): C 174.703 174.703 173.977 0.726 RESID 30 (V): CA 61.504 61.504 59.951 1.553 RESID 30 (V): CB 34.811 34.811 33.819 0.992 RESID 30 (V): H 9.188 9.188 7.959 1.229 RESID 31 (F): N 129.568 129.568 127.020 2.548 RESID 31 (F): HA 4.131 4.131 4.712 -0.581 RESID 31 (F): C 173.226 173.226 173.559 -0.333 RESID 31 (F): CA 58.774 58.774 54.720 4.054 RESID 31 (F): CB 40.773 40.773 39.618 1.155 RESID 31 (F): H 8.631 8.631 8.160 0.471 RESID 32 (V): N 123.423 123.423 121.275 2.148 RESID 32 (V): HA 4.720 4.720 4.194 0.526 RESID 32 (V): C 171.277 171.277 174.248 -2.971 RESID 32 (V): CA 58.953 58.953 60.173 -1.220 RESID 32 (V): CB 34.704 34.704 34.816 -0.112 RESID 32 (V): H 7.923 7.923 8.318 -0.395 RESID 33 (H): N 127.520 127.520 126.168 1.352 RESID 33 (H): HA 4.878 4.878 5.582 -0.704 RESID 33 (H): C 176.047 176.047 175.622 0.425 RESID 33 (H): CA 56.412 56.412 53.968 2.444 RESID 33 (H): CB 34.811 34.811 33.506 1.305 RESID 33 (H): H 9.433 9.433 8.078 1.355 RESID 34 (K): N 126.435 126.435 123.461 2.974 RESID 34 (K): HA 3.971 3.971 3.935 0.036 RESID 34 (K): C 176.899 176.899 177.400 -0.501 RESID 34 (K): CA 59.599 59.599 58.553 1.046 RESID 34 (K): CB 34.119 34.119 32.293 1.826 RESID 34 (K): H 7.636 7.636 7.537 0.099 RESID 35 (S): N 115.715 115.715 114.625 1.090 RESID 35 (S): HA 4.296 4.296 4.122 0.174 RESID 35 (S): C 177.883 177.883 176.261 1.622 RESID 35 (S): CA 61.904 61.904 61.323 0.581 RESID 35 (S): CB 60.694 60.694 62.787 -2.093 RESID 35 (S): H 9.826 9.826 7.739 2.087 RESID 36 (A): N 125.372 125.372 123.549 1.823 RESID 36 (A): HA 4.474 4.474 4.217 0.257 RESID 36 (A): C 180.060 180.060 179.243 0.817 RESID 36 (A): CA 54.875 54.875 54.640 0.235 RESID 36 (A): CB 19.480 19.480 18.379 1.101 RESID 36 (A): H 7.894 7.894 7.793 0.101 RESID 37 (V): N 123.658 123.658 119.870 3.788 RESID 37 (V): HA 3.231 3.231 3.473 -0.242 RESID 37 (V): C 177.788 177.788 177.627 0.161 RESID 37 (V): CA 67.299 67.299 66.809 0.490 RESID 37 (V): CB 31.723 31.723 31.511 0.212 RESID 37 (V): H 7.375 7.375 7.342 0.033 RESID 38 (D): N 119.153 119.153 119.925 -0.772 RESID 38 (D): HA 4.455 4.455 4.302 0.153 RESID 38 (D): C 181.139 181.139 177.748 3.391 RESID 38 (D): CA 57.034 57.034 57.383 -0.349 RESID 38 (D): CB 40.347 40.347 40.413 -0.066 RESID 38 (D): H 9.013 9.013 8.419 0.594 RESID 39 (A): N 122.566 122.566 121.421 1.145 RESID 39 (A): HA 4.209 4.209 4.154 0.055 RESID 39 (A): C 178.545 178.545 177.663 0.882 RESID 39 (A): CA 54.958 54.958 53.939 1.019 RESID 39 (A): CB 17.990 17.990 19.208 -1.218 RESID 39 (A): H 7.950 7.950 7.629 0.321 RESID 40 (A): N 118.104 118.104 117.471 0.633 RESID 40 (A): HA 4.531 4.531 4.395 0.136 RESID 40 (A): C 177.523 177.523 177.257 0.266 RESID 40 (A): CA 52.177 52.177 51.359 0.818 RESID 40 (A): CB 19.853 19.853 20.662 -0.809 RESID 40 (A): H 7.261 7.261 7.459 -0.198 RESID 41 (G): N 107.328 107.328 108.999 -1.671 RESID 41 (G): C 174.362 174.362 174.696 -0.334 RESID 41 (G): CA 45.743 45.743 45.785 -0.042 RESID 41 (G): H 8.067 8.067 8.181 -0.114 RESID 42 (L): N 118.370 118.370 120.992 -2.622 RESID 42 (L): HA 4.498 4.498 4.211 0.287 RESID 42 (L): C 176.766 176.766 177.793 -1.027 RESID 42 (L): CA 53.440 53.440 55.030 -1.590 RESID 42 (L): CB 43.807 43.807 42.278 1.529 RESID 42 (L): H 7.326 7.326 7.581 -0.255 RESID 43 (H): N 117.293 117.293 122.707 -5.414 RESID 43 (H): HA 4.556 4.556 4.382 0.174 RESID 43 (H): C 174.457 174.457 175.049 -0.592 RESID 43 (H): CA 57.054 57.054 57.848 -0.794 RESID 43 (H): CB 29.860 29.860 30.564 -0.704 RESID 43 (H): H 8.920 8.920 8.713 0.207 RESID 44 (S): N 110.393 110.393 111.008 -0.615 RESID 44 (S): HA 4.063 4.063 4.462 -0.399 RESID 44 (S): C 171.920 171.920 172.525 -0.605 RESID 44 (S): CA 57.034 57.034 57.684 -0.650 RESID 44 (S): CB 63.981 63.981 65.231 -1.250 RESID 44 (S): H 7.644 7.644 7.936 -0.292 RESID 45 (L): N 117.296 117.296 123.215 -5.919 RESID 45 (L): HA 4.593 4.593 4.710 -0.117 RESID 45 (L): C 174.760 174.760 175.679 -0.919 RESID 45 (L): CA 53.546 53.546 54.408 -0.862 RESID 45 (L): CB 45.191 45.191 43.541 1.650 RESID 45 (L): H 6.549 6.549 8.339 -1.790 RESID 46 (E): N 119.812 119.812 118.734 1.078 RESID 46 (E): HA 4.588 4.588 4.652 -0.064 RESID 46 (E): C 175.422 175.422 175.212 0.210 RESID 46 (E): CA 54.359 54.359 54.624 -0.265 RESID 46 (E): CB 32.256 32.256 32.225 0.031 RESID 46 (E): H 8.389 8.389 8.268 0.121 RESID 47 (E): N 121.908 121.908 121.555 0.353 RESID 47 (E): HA 3.566 3.566 4.516 -0.950 RESID 47 (E): C 177.391 177.391 177.459 -0.068 RESID 47 (E): CA 58.594 58.594 56.241 2.353 RESID 47 (E): CB 29.594 29.594 29.790 -0.196 RESID 47 (E): H 8.737 8.737 8.541 0.196 RESID 48 (G): N 113.495 113.495 111.292 2.203 RESID 48 (G): C 173.946 173.946 174.277 -0.331 RESID 48 (G): CA 45.449 45.449 45.013 0.436 RESID 48 (G): H 9.059 9.059 8.564 0.495 RESID 49 (Q): N 119.986 119.986 122.237 -2.251 RESID 49 (Q): HA 4.213 4.213 4.342 -0.129 RESID 49 (Q): C 175.744 175.744 174.861 0.883 RESID 49 (Q): CA 56.993 56.993 55.738 1.255 RESID 49 (Q): CB 30.552 30.552 29.740 0.812 RESID 49 (Q): H 7.770 7.770 7.596 0.174 RESID 50 (D): N 125.478 125.478 124.620 0.858 RESID 50 (D): HA 5.243 5.243 5.160 0.083 RESID 50 (D): C 175.914 175.914 175.287 0.627 RESID 50 (D): CA 55.322 55.322 55.059 0.263 RESID 50 (D): CB 42.636 42.636 42.359 0.277 RESID 50 (D): H 8.608 8.608 8.678 -0.070 RESID 51 (V): N 117.833 117.833 123.401 -5.568 RESID 51 (V): HA 5.161 5.161 4.988 0.173 RESID 51 (V): C 172.980 172.980 173.452 -0.472 RESID 51 (V): CA 59.344 59.344 59.772 -0.428 RESID 51 (V): CB 36.833 36.833 36.436 0.397 RESID 51 (V): H 8.793 8.793 9.280 -0.487 RESID 52 (I): N 123.702 123.702 125.339 -1.637 RESID 52 (I): HA 5.256 5.256 5.504 -0.248 RESID 52 (I): C 174.741 174.741 175.313 -0.572 RESID 52 (I): CA 59.642 59.642 59.469 0.173 RESID 52 (I): CB 40.775 40.775 39.642 1.133 RESID 52 (I): H 8.990 8.990 9.176 -0.186 RESID 53 (F): N 122.138 122.138 122.095 0.043 RESID 53 (F): HA 5.226 5.226 5.729 -0.503 RESID 53 (F): C 171.371 171.371 173.289 -1.918 RESID 53 (F): CA 55.794 55.794 54.907 0.887 RESID 53 (F): CB 41.678 41.678 41.689 -0.011 RESID 53 (F): H 9.115 9.115 8.554 0.561 RESID 54 (D): N 117.945 117.945 118.762 -0.817 RESID 54 (D): HA 5.175 5.175 5.190 -0.015 RESID 54 (D): C 174.476 174.476 174.312 0.164 RESID 54 (D): CA 52.157 52.157 53.844 -1.687 RESID 54 (D): CB 42.689 42.689 45.581 -2.892 RESID 54 (D): H 8.955 8.955 9.128 -0.173 RESID 55 (L): N 122.822 122.822 124.231 -1.409 RESID 55 (L): HA 5.269 5.269 4.786 0.483 RESID 55 (L): C 176.160 176.160 174.199 1.961 RESID 55 (L): CA 54.513 54.513 53.462 1.051 RESID 55 (L): CB 46.096 46.096 45.239 0.857 RESID 55 (L): H 8.539 8.539 8.941 -0.402 RESID 56 (E): N 127.126 127.126 126.785 0.341 RESID 56 (E): HA 4.681 4.681 4.518 0.163 RESID 56 (E): C 174.286 174.286 174.412 -0.126 RESID 56 (E): CA 55.110 55.110 54.518 0.592 RESID 56 (E): CB 33.533 33.533 32.008 1.526 RESID 56 (E): H 9.114 9.114 8.052 1.062 RESID 57 (E): N 123.991 123.991 127.490 -3.499 RESID 57 (E): HA 5.305 5.305 4.565 0.740 RESID 57 (E): C 176.141 176.141 176.028 0.113 RESID 57 (E): CA 55.322 55.322 55.735 -0.413 RESID 57 (E): CB 32.149 32.149 31.184 0.965 RESID 57 (E): H 8.602 8.602 8.790 -0.188 RESID 58 (K): N 123.941 123.941 129.111 -5.170 RESID 58 (K): HA 4.641 4.641 4.651 -0.010 RESID 58 (K): C 176.028 176.028 176.378 -0.350 RESID 58 (K): CA 56.049 56.049 55.483 0.566 RESID 58 (K): CB 35.449 35.449 32.020 3.429 RESID 58 (K): H 8.885 8.885 9.112 -0.227 RESID 59 (Q): N 123.860 123.860 123.308 0.552 RESID 59 (Q): HA 3.972 3.972 4.007 -0.035 RESID 59 (Q): C 175.933 175.933 175.267 0.666 RESID 59 (Q): CA 56.819 56.819 58.208 -1.389 RESID 59 (Q): CB 27.145 27.145 27.539 -0.394 RESID 59 (Q): H 9.521 9.521 8.681 0.840 RESID 60 (G): N 104.690 104.690 106.099 -1.409 RESID 60 (G): C 173.794 173.794 173.234 0.560 RESID 60 (G): CA 45.741 45.741 45.091 0.650 RESID 60 (G): H 8.774 8.774 8.143 0.631 RESID 61 (K): N 121.572 121.572 121.938 -0.366 RESID 61 (K): HA 4.656 4.656 4.745 -0.089 RESID 61 (K): C 173.964 173.964 174.306 -0.342 RESID 61 (K): CA 55.087 55.087 54.387 0.700 RESID 61 (K): CB 35.130 35.130 35.243 -0.113 RESID 61 (K): H 7.879 7.879 8.141 -0.262 RESID 62 (A): N 125.544 125.544 125.714 -0.170 RESID 62 (A): HA 5.180 5.180 4.750 0.430 RESID 62 (A): C 176.652 176.652 175.277 1.375 RESID 62 (A): CA 51.236 51.236 50.787 0.449 RESID 62 (A): CB 21.184 21.184 21.600 -0.416 RESID 62 (A): H 8.371 8.371 8.710 -0.339 RESID 63 (Y): N 121.046 121.046 120.986 0.060 RESID 63 (Y): HA 5.372 5.372 4.869 0.503 RESID 63 (Y): C 173.851 173.851 173.068 0.783 RESID 63 (Y): CA 56.689 56.689 54.250 2.439 RESID 63 (Y): CB 41.198 41.198 39.988 1.210 RESID 63 (Y): H 9.100 9.100 7.651 1.449 RESID 64 (A): N 122.631 122.631 125.773 -3.142 RESID 64 (A): HA 5.055 5.055 4.515 0.540 RESID 64 (A): C 176.255 176.255 176.000 0.255 RESID 64 (A): CA 51.087 51.087 50.795 0.291 RESID 64 (A): CB 20.438 20.438 19.231 1.207 RESID 64 (A): H 8.530 8.530 8.537 -0.007 RESID 65 (V): N 114.139 114.139 117.800 -3.661 RESID 65 (V): HA 4.736 4.736 4.489 0.247 RESID 65 (V): C 174.892 174.892 174.885 0.007 RESID 65 (V): CA 59.063 59.063 58.792 0.271 RESID 65 (V): CB 36.195 36.195 35.856 0.339 RESID 65 (V): H 9.166 9.166 8.138 1.028 RESID 66 (N): N 118.454 118.454 118.715 -0.261 RESID 66 (N): HA 4.348 4.348 4.357 -0.009 RESID 66 (N): C 175.214 175.214 174.301 0.913 RESID 66 (N): CA 53.183 53.183 54.021 -0.838 RESID 66 (N): CB 36.621 36.621 37.303 -0.682 RESID 66 (N): H 8.869 8.869 8.958 -0.089 RESID 67 (L): N 118.296 118.296 120.106 -1.810 RESID 67 (L): HA 4.503 4.503 4.781 -0.278 RESID 67 (L): C 177.561 177.561 176.876 0.685 RESID 67 (L): CA 56.134 56.134 55.248 0.886 RESID 67 (L): CB 43.221 43.221 42.434 0.787 RESID 67 (L): H 8.499 8.499 7.364 1.135 RESID 68 (R): N 123.530 123.530 123.035 0.495 RESID 68 (R): HA 4.575 4.575 4.730 -0.155 RESID 68 (R): C 174.703 174.703 174.547 0.156 RESID 68 (R): CA 55.341 55.341 54.449 0.892 RESID 68 (R): CB 34.172 34.172 34.308 -0.136 RESID 68 (R): H 9.383 9.383 9.041 0.342 RESID 69 (I): N 120.665 120.665 124.398 -3.733 RESID 69 (I): HA 4.463 4.463 4.180 0.283 RESID 69 (I): C 175.801 175.801 176.649 -0.848 RESID 69 (I): CA 60.220 60.220 61.555 -1.335 RESID 69 (I): CB 38.005 38.005 38.465 -0.460 RESID 69 (I): H 8.580 8.580 8.650 -0.070 N HA C CA CB H RESID 3 (T): -5.777 0.235 -0.709 -0.988 2.247 0.044 RESID 4 (N): -2.864 -0.312 -0.373 -0.091 -1.532 0.225 RESID 5 (I): 1.730 -0.338 -0.555 0.497 -2.703 0.503 RESID 6 (V): -1.872 0.157 1.195 0.515 0.168 -0.468 RESID 7 (G): 0.922 ----- 0.262 0.270 ----- 0.313 RESID 8 (K): -1.268 0.237 0.040 -0.137 1.364 -0.251 RESID 9 (V): -2.875 -0.310 -0.487 1.522 1.912 -0.049 RESID 10 (K): 4.647 0.140 -0.324 -0.509 1.500 0.737 RESID 11 (W): -3.583 -0.198 0.214 0.019 0.131 -0.254 RESID 12 (Y): -1.512 -0.567 -1.322 1.474 0.558 0.256 RESID 13 (N): 0.144 -0.141 -0.737 -0.900 1.488 -0.871 RESID 14 (S): 1.129 0.153 0.428 0.431 0.383 0.317 RESID 15 (T): 2.066 -0.030 0.657 1.349 -0.116 0.085 RESID 16 (K): -0.252 -0.203 -0.430 0.484 -0.156 0.102 RESID 17 (N): -3.462 -0.145 -0.947 0.417 0.156 0.159 RESID 18 (F): -4.113 -0.725 -2.531 0.094 -2.029 -0.016 RESID 19 (G): -1.077 ----- -0.883 0.325 ----- 0.148 RESID 20 (F): -3.020 0.087 0.362 0.048 0.749 0.082 RESID 21 (I): 3.222 -0.880 0.589 -0.717 -0.149 0.895 RESID 22 (E): 2.360 -0.168 1.426 0.077 -1.477 0.314 RESID 23 (Q): 3.208 -0.004 0.010 1.819 1.637 0.552 RESID 24 (D): 1.803 0.175 0.281 -0.837 0.968 -0.181 RESID 25 (N): -1.209 -0.072 0.973 0.470 0.631 0.231 RESID 26 (G): 0.111 ----- 0.756 0.583 ----- 0.091 RESID 27 (G): -0.771 ----- -0.800 0.422 ----- 0.261 RESID 28 (K): 0.410 0.031 -0.235 0.038 0.391 -0.006 RESID 29 (D): -1.120 0.343 0.938 0.331 0.950 -0.191 RESID 30 (V): -2.341 -0.146 0.726 1.553 0.992 1.229 RESID 31 (F): 2.548 -0.581 -0.333 4.054 1.155 0.471 RESID 32 (V): 2.148 0.526 -2.971 -1.220 -0.112 -0.395 RESID 33 (H): 1.352 -0.704 0.425 2.444 1.305 1.355 RESID 34 (K): 2.974 0.036 -0.501 1.046 1.826 0.099 RESID 35 (S): 1.090 0.174 1.622 0.581 -2.093 2.087 RESID 36 (A): 1.823 0.257 0.817 0.235 1.101 0.101 RESID 37 (V): 3.788 -0.242 0.161 0.490 0.212 0.033 RESID 38 (D): -0.772 0.153 3.391 -0.349 -0.066 0.594 RESID 39 (A): 1.145 0.055 0.882 1.019 -1.218 0.321 RESID 40 (A): 0.633 0.136 0.266 0.818 -0.809 -0.198 RESID 41 (G): -1.671 ----- -0.334 -0.042 ----- -0.114 RESID 42 (L): -2.622 0.287 -1.027 -1.590 1.529 -0.255 RESID 43 (H): -5.414 0.174 -0.592 -0.794 -0.704 0.207 RESID 44 (S): -0.615 -0.399 -0.605 -0.650 -1.250 -0.292 RESID 45 (L): -5.919 -0.117 -0.919 -0.862 1.650 -1.790 RESID 46 (E): 1.078 -0.064 0.210 -0.265 0.031 0.121 RESID 47 (E): 0.353 -0.950 -0.068 2.353 -0.196 0.196 RESID 48 (G): 2.203 ----- -0.331 0.436 ----- 0.495 RESID 49 (Q): -2.251 -0.129 0.883 1.255 0.812 0.174 RESID 50 (D): 0.858 0.083 0.627 0.263 0.277 -0.070 RESID 51 (V): -5.568 0.173 -0.472 -0.428 0.397 -0.487 RESID 52 (I): -1.637 -0.248 -0.572 0.173 1.133 -0.186 RESID 53 (F): 0.043 -0.503 -1.918 0.887 -0.011 0.561 RESID 54 (D): -0.817 -0.015 0.164 -1.687 -2.892 -0.173 RESID 55 (L): -1.409 0.483 1.961 1.051 0.857 -0.402 RESID 56 (E): 0.341 0.163 -0.126 0.592 1.526 1.062 RESID 57 (E): -3.499 0.740 0.113 -0.413 0.965 -0.188 RESID 58 (K): -5.170 -0.010 -0.350 0.566 3.429 -0.227 RESID 59 (Q): 0.552 -0.035 0.666 -1.389 -0.394 0.840 RESID 60 (G): -1.409 ----- 0.560 0.650 ----- 0.631 RESID 61 (K): -0.366 -0.089 -0.342 0.700 -0.113 -0.262 RESID 62 (A): -0.170 0.430 1.375 0.449 -0.416 -0.339 RESID 63 (Y): 0.060 0.503 0.783 2.439 1.210 1.449 RESID 64 (A): -3.142 0.540 0.255 0.291 1.207 -0.007 RESID 65 (V): -3.661 0.247 0.007 0.271 0.339 1.028 RESID 66 (N): -0.261 -0.009 0.913 -0.838 -0.682 -0.089 RESID 67 (L): -1.810 -0.278 0.685 0.886 0.787 1.135 RESID 68 (R): 0.495 -0.155 0.156 0.892 -0.136 0.342 RESID 69 (I): -3.733 0.283 -0.848 -1.335 -0.460 -0.070 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 67 Average Difference: 0.654 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 61 Average Difference: 0.027 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 68 Average Difference: -0.043 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 68 Average Difference: -0.323 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 61 Average Difference: -0.321 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 67 Average Difference: -0.179 +/- 0.574 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.812 -0.125 RESID 2 (A): C 176.000 176.000 176.045 -0.045 RESID 2 (A): CA 52.442 52.442 51.249 1.193 RESID 2 (A): CB 20.225 20.225 19.685 0.540 RESID 3 (T): N 110.168 110.168 116.205 -6.037 RESID 3 (T): HA 4.792 4.792 4.551 0.241 RESID 3 (T): C 173.794 173.794 174.708 -0.914 RESID 3 (T): CA 59.089 59.089 60.253 -1.164 RESID 3 (T): CB 72.498 72.498 70.274 2.224 RESID 3 (T): H 7.956 7.956 8.258 -0.302 RESID 4 (N): N 118.442 118.442 122.388 -3.946 RESID 4 (N): HA 3.871 3.871 4.157 -0.286 RESID 4 (N): C 173.681 173.681 173.852 -0.171 RESID 4 (N): CA 54.082 54.082 54.373 -0.291 RESID 4 (N): CB 36.408 36.408 37.900 -1.492 RESID 4 (N): H 9.386 9.386 9.519 -0.133 RESID 5 (I): N 122.631 122.631 120.542 2.089 RESID 5 (I): HA 3.753 3.753 4.110 -0.357 RESID 5 (I): C 174.173 174.173 174.480 -0.307 RESID 5 (I): CA 60.495 60.495 59.912 0.583 RESID 5 (I): CB 37.366 37.366 40.289 -2.924 RESID 5 (I): H 9.014 9.014 8.512 0.502 RESID 6 (V): N 122.517 122.517 123.023 -0.506 RESID 6 (V): HA 4.754 4.754 4.324 0.430 RESID 6 (V): C 176.823 176.823 175.559 1.264 RESID 6 (V): CA 61.460 61.460 61.100 0.360 RESID 6 (V): CB 32.841 32.841 32.540 0.301 RESID 6 (V): H 7.855 7.855 8.284 -0.429 RESID 7 (G): N 113.132 113.132 113.116 0.016 RESID 7 (G): C 171.769 171.769 171.349 0.420 RESID 7 (G): CA 45.741 45.741 45.634 0.107 RESID 7 (G): H 9.056 9.056 8.508 0.548 RESID 8 (K): N 120.212 120.212 121.832 -1.620 RESID 8 (K): HA 5.471 5.471 5.090 0.381 RESID 8 (K): C 176.350 176.350 176.190 0.160 RESID 8 (K): CA 54.423 54.423 54.456 -0.033 RESID 8 (K): CB 36.780 36.780 35.709 1.071 RESID 8 (K): H 8.562 8.562 8.890 -0.328 RESID 9 (V): N 124.855 124.855 127.113 -2.258 RESID 9 (V): HA 3.593 3.593 3.864 -0.271 RESID 9 (V): C 175.952 175.952 176.707 -0.755 RESID 9 (V): CA 64.862 64.862 63.706 1.156 RESID 9 (V): CB 31.936 31.936 30.134 1.802 RESID 9 (V): H 9.039 9.039 9.007 0.032 RESID 10 (K): N 134.578 134.578 129.276 5.302 RESID 10 (K): HA 4.361 4.361 4.207 0.154 RESID 10 (K): C 175.933 175.933 176.277 -0.344 RESID 10 (K): CA 58.407 58.407 58.808 -0.401 RESID 10 (K): CB 35.024 35.024 33.736 1.288 RESID 10 (K): H 9.363 9.363 8.620 0.743 RESID 11 (W): N 111.228 111.228 115.679 -4.451 RESID 11 (W): HA 4.632 4.632 4.817 -0.185 RESID 11 (W): C 173.662 173.662 173.390 0.272 RESID 11 (W): CA 56.137 56.137 56.418 -0.281 RESID 11 (W): CB 31.191 31.191 29.935 1.256 RESID 11 (W): H 7.415 7.415 7.789 -0.374 RESID 12 (Y): N 120.416 120.416 122.647 -2.231 RESID 12 (Y): HA 4.304 4.304 4.618 -0.314 RESID 12 (Y): C 172.620 172.620 173.680 -1.060 RESID 12 (Y): CA 59.943 59.943 58.039 1.904 RESID 12 (Y): CB 41.465 41.465 40.728 0.737 RESID 12 (Y): H 9.060 9.060 8.635 0.425 RESID 13 (N): N 126.878 126.878 126.426 0.452 RESID 13 (N): HA 4.904 4.904 4.990 -0.086 RESID 13 (N): C 174.589 174.589 175.019 -0.430 RESID 13 (N): CA 51.608 51.608 52.586 -0.978 RESID 13 (N): CB 40.613 40.613 40.244 0.369 RESID 13 (N): H 7.864 7.864 8.412 -0.548 RESID 14 (S): N 121.333 121.333 120.226 1.107 RESID 14 (S): HA 4.133 4.133 3.834 0.299 RESID 14 (S): C 175.517 175.517 175.316 0.201 RESID 14 (S): CA 61.034 61.034 61.446 -0.412 RESID 14 (S): CB 63.396 63.396 62.815 0.581 RESID 14 (S): H 9.006 9.006 8.659 0.347 RESID 15 (T): N 116.728 116.728 117.256 -0.528 RESID 15 (T): HA 4.212 4.212 4.109 0.103 RESID 15 (T): C 175.763 175.763 175.297 0.466 RESID 15 (T): CA 65.480 65.480 64.812 0.668 RESID 15 (T): CB 68.613 68.613 68.551 0.062 RESID 15 (T): H 8.154 8.154 8.022 0.132 RESID 16 (K): N 119.073 119.073 118.299 0.774 RESID 16 (K): HA 4.260 4.260 4.430 -0.170 RESID 16 (K): C 175.839 175.839 175.385 0.454 RESID 16 (K): CA 56.733 56.733 55.759 0.974 RESID 16 (K): CB 33.427 33.427 33.009 0.418 RESID 16 (K): H 7.565 7.565 7.380 0.185 RESID 17 (N): N 110.790 110.790 113.328 -2.538 RESID 17 (N): HA 4.056 4.056 4.372 -0.316 RESID 17 (N): C 172.507 172.507 173.748 -1.241 RESID 17 (N): CA 54.765 54.765 54.159 0.606 RESID 17 (N): CB 36.993 36.993 37.525 -0.532 RESID 17 (N): H 7.891 7.891 7.264 0.627 RESID 18 (F): N 111.403 111.403 111.832 -0.429 RESID 18 (F): HA 5.122 5.122 5.862 -0.740 RESID 18 (F): C 172.109 172.109 173.907 -1.798 RESID 18 (F): CA 56.736 56.736 56.143 0.593 RESID 18 (F): CB 41.944 41.944 41.949 -0.005 RESID 18 (F): H 7.145 7.145 7.255 -0.110 RESID 19 (G): N 105.679 105.679 105.477 0.202 RESID 19 (G): C 170.671 170.671 171.431 -0.760 RESID 19 (G): CA 45.354 45.354 44.796 0.558 RESID 19 (G): H 8.344 8.344 7.942 0.402 RESID 20 (F): N 114.385 114.385 117.469 -3.084 RESID 20 (F): HA 5.348 5.348 5.340 0.008 RESID 20 (F): C 174.684 174.684 174.361 0.323 RESID 20 (F): CA 56.692 56.692 56.738 -0.046 RESID 20 (F): CB 45.138 45.138 44.263 0.875 RESID 20 (F): H 7.938 7.938 8.068 -0.130 RESID 21 (I): N 122.983 122.983 120.097 2.886 RESID 21 (I): HA 4.234 4.234 5.040 -0.806 RESID 21 (I): C 174.362 174.362 173.750 0.612 RESID 21 (I): CA 59.963 59.963 60.551 -0.588 RESID 21 (I): CB 41.465 41.465 41.822 -0.357 RESID 21 (I): H 9.512 9.512 9.110 0.402 RESID 22 (E): N 126.299 126.299 123.627 2.672 RESID 22 (E): HA 4.866 4.866 5.043 -0.177 RESID 22 (E): C 176.463 176.463 174.861 1.602 RESID 22 (E): CA 54.637 54.637 54.502 0.135 RESID 22 (E): CB 32.256 32.256 33.873 -1.617 RESID 22 (E): H 9.188 9.188 8.985 0.203 RESID 23 (Q): N 125.044 125.044 121.662 3.382 RESID 23 (Q): HA 4.603 4.603 4.638 -0.035 RESID 23 (Q): C 176.463 176.463 176.628 -0.165 RESID 23 (Q): CA 57.010 57.010 55.097 1.913 RESID 23 (Q): CB 31.723 31.723 30.405 1.318 RESID 23 (Q): H 9.368 9.368 8.712 0.656 RESID 24 (D): N 123.911 123.911 123.470 0.441 RESID 24 (D): HA 4.589 4.589 4.352 0.237 RESID 24 (D): C 177.069 177.069 176.836 0.233 RESID 24 (D): CA 55.920 55.920 57.315 -1.395 RESID 24 (D): CB 41.566 41.566 40.447 1.119 RESID 24 (D): H 8.812 8.812 9.049 -0.237 RESID 25 (N): N 114.649 114.649 116.012 -1.363 RESID 25 (N): HA 4.622 4.622 4.647 -0.025 RESID 25 (N): C 176.236 176.236 175.447 0.789 RESID 25 (N): CA 53.460 53.460 53.109 0.351 RESID 25 (N): CB 38.978 38.978 38.582 0.396 RESID 25 (N): H 8.387 8.387 8.053 0.334 RESID 26 (G): N 107.807 107.807 107.614 0.193 RESID 26 (G): C 175.119 175.119 174.247 0.872 RESID 26 (G): CA 45.718 45.718 44.958 0.760 RESID 26 (G): H 8.136 8.136 8.013 0.123 RESID 27 (G): N 106.991 106.991 108.248 -1.257 RESID 27 (G): C 173.340 173.340 174.168 -0.828 RESID 27 (G): CA 44.802 44.802 44.058 0.744 RESID 27 (G): H 8.028 8.028 7.911 0.117 RESID 28 (K): N 120.252 120.252 119.973 0.279 RESID 28 (K): HA 4.283 4.283 4.271 0.012 RESID 28 (K): C 176.160 176.160 176.024 0.136 RESID 28 (K): CA 56.435 56.435 56.504 -0.069 RESID 28 (K): CB 33.640 33.640 33.238 0.402 RESID 28 (K): H 8.279 8.279 8.337 -0.058 RESID 29 (D): N 121.058 121.058 122.563 -1.505 RESID 29 (D): HA 4.979 4.979 4.613 0.366 RESID 29 (D): C 176.463 176.463 175.478 0.985 RESID 29 (D): CA 55.066 55.066 54.755 0.311 RESID 29 (D): CB 41.305 41.305 40.359 0.946 RESID 29 (D): H 8.398 8.398 8.618 -0.220 RESID 30 (V): N 121.758 121.758 123.739 -1.981 RESID 30 (V): HA 4.283 4.283 4.454 -0.171 RESID 30 (V): C 174.703 174.703 174.002 0.701 RESID 30 (V): CA 61.504 61.504 59.968 1.536 RESID 30 (V): CB 34.811 34.811 33.849 0.962 RESID 30 (V): H 9.188 9.188 7.937 1.251 RESID 31 (F): N 129.568 129.568 126.983 2.585 RESID 31 (F): HA 4.131 4.131 4.783 -0.652 RESID 31 (F): C 173.226 173.226 173.736 -0.510 RESID 31 (F): CA 58.774 58.774 54.410 4.364 RESID 31 (F): CB 40.773 40.773 39.489 1.284 RESID 31 (F): H 8.631 8.631 8.465 0.166 RESID 32 (V): N 123.423 123.423 122.566 0.857 RESID 32 (V): HA 4.720 4.720 4.092 0.628 RESID 32 (V): C 171.277 171.277 174.211 -2.934 RESID 32 (V): CA 58.953 58.953 60.602 -1.649 RESID 32 (V): CB 34.704 34.704 33.767 0.937 RESID 32 (V): H 7.923 7.923 8.399 -0.476 RESID 33 (H): N 127.520 127.520 128.343 -0.823 RESID 33 (H): HA 4.878 4.878 5.118 -0.240 RESID 33 (H): C 176.047 176.047 176.059 -0.012 RESID 33 (H): CA 56.412 56.412 55.183 1.229 RESID 33 (H): CB 34.811 34.811 32.309 2.502 RESID 33 (H): H 9.433 9.433 8.116 1.317 RESID 34 (K): N 126.435 126.435 128.317 -1.882 RESID 34 (K): HA 3.971 3.971 3.960 0.011 RESID 34 (K): C 176.899 176.899 177.681 -0.782 RESID 34 (K): CA 59.599 59.599 59.340 0.259 RESID 34 (K): CB 34.119 34.119 32.310 1.808 RESID 34 (K): H 7.636 7.636 7.890 -0.254 RESID 35 (S): N 115.715 115.715 114.954 0.761 RESID 35 (S): HA 4.296 4.296 4.180 0.116 RESID 35 (S): C 177.883 177.883 176.577 1.306 RESID 35 (S): CA 61.904 61.904 61.343 0.561 RESID 35 (S): CB 60.694 60.694 62.620 -1.926 RESID 35 (S): H 9.826 9.826 7.509 2.317 RESID 36 (A): N 125.372 125.372 123.471 1.901 RESID 36 (A): HA 4.474 4.474 4.191 0.283 RESID 36 (A): C 180.060 180.060 179.319 0.741 RESID 36 (A): CA 54.875 54.875 55.031 -0.156 RESID 36 (A): CB 19.480 19.480 18.328 1.152 RESID 36 (A): H 7.894 7.894 7.937 -0.043 RESID 37 (V): N 123.658 123.658 119.487 4.171 RESID 37 (V): HA 3.231 3.231 3.551 -0.320 RESID 37 (V): C 177.788 177.788 178.119 -0.331 RESID 37 (V): CA 67.299 67.299 66.633 0.666 RESID 37 (V): CB 31.723 31.723 31.540 0.183 RESID 37 (V): H 7.375 7.375 7.214 0.161 RESID 38 (D): N 119.153 119.153 120.442 -1.289 RESID 38 (D): HA 4.455 4.455 4.379 0.076 RESID 38 (D): C 181.139 181.139 177.691 3.448 RESID 38 (D): CA 57.034 57.034 57.246 -0.212 RESID 38 (D): CB 40.347 40.347 40.479 -0.132 RESID 38 (D): H 9.013 9.013 8.334 0.679 RESID 39 (A): N 122.566 122.566 121.621 0.945 RESID 39 (A): HA 4.209 4.209 4.167 0.042 RESID 39 (A): C 178.545 178.545 177.727 0.818 RESID 39 (A): CA 54.958 54.958 54.110 0.848 RESID 39 (A): CB 17.990 17.990 19.061 -1.071 RESID 39 (A): H 7.950 7.950 7.809 0.141 RESID 40 (A): N 118.104 118.104 117.362 0.742 RESID 40 (A): HA 4.531 4.531 4.535 -0.004 RESID 40 (A): C 177.523 177.523 177.669 -0.146 RESID 40 (A): CA 52.177 52.177 51.425 0.752 RESID 40 (A): CB 19.853 19.853 20.209 -0.356 RESID 40 (A): H 7.261 7.261 7.412 -0.151 RESID 41 (G): N 107.328 107.328 108.946 -1.618 RESID 41 (G): C 174.362 174.362 174.647 -0.285 RESID 41 (G): CA 45.743 45.743 45.605 0.138 RESID 41 (G): H 8.067 8.067 7.916 0.151 RESID 42 (L): N 118.370 118.370 121.565 -3.195 RESID 42 (L): HA 4.498 4.498 4.214 0.284 RESID 42 (L): C 176.766 176.766 177.823 -1.057 RESID 42 (L): CA 53.440 53.440 54.962 -1.522 RESID 42 (L): CB 43.807 43.807 42.206 1.601 RESID 42 (L): H 7.326 7.326 7.816 -0.490 RESID 43 (H): N 117.293 117.293 124.697 -7.404 RESID 43 (H): HA 4.556 4.556 4.351 0.205 RESID 43 (H): C 174.457 174.457 174.823 -0.366 RESID 43 (H): CA 57.054 57.054 58.504 -1.450 RESID 43 (H): CB 29.860 29.860 30.553 -0.693 RESID 43 (H): H 8.920 8.920 8.750 0.170 RESID 44 (S): N 110.393 110.393 112.301 -1.908 RESID 44 (S): HA 4.063 4.063 4.500 -0.437 RESID 44 (S): C 171.920 171.920 173.102 -1.182 RESID 44 (S): CA 57.034 57.034 57.782 -0.748 RESID 44 (S): CB 63.981 63.981 65.654 -1.673 RESID 44 (S): H 7.644 7.644 7.928 -0.284 RESID 45 (L): N 117.296 117.296 124.154 -6.858 RESID 45 (L): HA 4.593 4.593 4.637 -0.044 RESID 45 (L): C 174.760 174.760 175.448 -0.688 RESID 45 (L): CA 53.546 53.546 54.161 -0.615 RESID 45 (L): CB 45.191 45.191 43.784 1.407 RESID 45 (L): H 6.549 6.549 8.236 -1.687 RESID 46 (E): N 119.812 119.812 119.016 0.796 RESID 46 (E): HA 4.588 4.588 4.586 0.002 RESID 46 (E): C 175.422 175.422 175.120 0.302 RESID 46 (E): CA 54.359 54.359 54.483 -0.124 RESID 46 (E): CB 32.256 32.256 32.315 -0.059 RESID 46 (E): H 8.389 8.389 8.319 0.070 RESID 47 (E): N 121.908 121.908 124.017 -2.109 RESID 47 (E): HA 3.566 3.566 4.320 -0.754 RESID 47 (E): C 177.391 177.391 177.817 -0.426 RESID 47 (E): CA 58.594 58.594 57.955 0.639 RESID 47 (E): CB 29.594 29.594 29.510 0.084 RESID 47 (E): H 8.737 8.737 8.776 -0.039 RESID 48 (G): N 113.495 113.495 115.584 -2.089 RESID 48 (G): C 173.946 173.946 174.024 -0.078 RESID 48 (G): CA 45.449 45.449 44.862 0.587 RESID 48 (G): H 9.059 9.059 8.534 0.525 RESID 49 (Q): N 119.986 119.986 122.222 -2.236 RESID 49 (Q): HA 4.213 4.213 4.472 -0.259 RESID 49 (Q): C 175.744 175.744 174.829 0.915 RESID 49 (Q): CA 56.993 56.993 55.406 1.587 RESID 49 (Q): CB 30.552 30.552 29.684 0.868 RESID 49 (Q): H 7.770 7.770 7.819 -0.049 RESID 50 (D): N 125.478 125.478 124.442 1.036 RESID 50 (D): HA 5.243 5.243 4.959 0.284 RESID 50 (D): C 175.914 175.914 174.878 1.036 RESID 50 (D): CA 55.322 55.322 54.926 0.396 RESID 50 (D): CB 42.636 42.636 42.866 -0.230 RESID 50 (D): H 8.608 8.608 8.759 -0.151 RESID 51 (V): N 117.833 117.833 122.736 -4.903 RESID 51 (V): HA 5.161 5.161 4.851 0.310 RESID 51 (V): C 172.980 172.980 173.455 -0.475 RESID 51 (V): CA 59.344 59.344 59.563 -0.219 RESID 51 (V): CB 36.833 36.833 36.344 0.489 RESID 51 (V): H 8.793 8.793 9.246 -0.453 RESID 52 (I): N 123.702 123.702 125.803 -2.101 RESID 52 (I): HA 5.256 5.256 5.408 -0.152 RESID 52 (I): C 174.741 174.741 175.359 -0.618 RESID 52 (I): CA 59.642 59.642 59.544 0.098 RESID 52 (I): CB 40.775 40.775 39.359 1.416 RESID 52 (I): H 8.990 8.990 8.997 -0.007 RESID 53 (F): N 122.138 122.138 122.031 0.107 RESID 53 (F): HA 5.226 5.226 5.804 -0.578 RESID 53 (F): C 171.371 171.371 173.350 -1.979 RESID 53 (F): CA 55.794 55.794 55.131 0.663 RESID 53 (F): CB 41.678 41.678 41.525 0.153 RESID 53 (F): H 9.115 9.115 8.216 0.899 RESID 54 (D): N 117.945 117.945 118.621 -0.676 RESID 54 (D): HA 5.175 5.175 5.567 -0.392 RESID 54 (D): C 174.476 174.476 174.636 -0.160 RESID 54 (D): CA 52.157 52.157 53.360 -1.203 RESID 54 (D): CB 42.689 42.689 45.051 -2.362 RESID 54 (D): H 8.955 8.955 9.212 -0.257 RESID 55 (L): N 122.822 122.822 121.850 0.972 RESID 55 (L): HA 5.269 5.269 4.848 0.421 RESID 55 (L): C 176.160 176.160 174.284 1.876 RESID 55 (L): CA 54.513 54.513 53.858 0.656 RESID 55 (L): CB 46.096 46.096 46.813 -0.717 RESID 55 (L): H 8.539 8.539 8.845 -0.306 RESID 56 (E): N 127.126 127.126 124.558 2.568 RESID 56 (E): HA 4.681 4.681 4.574 0.107 RESID 56 (E): C 174.286 174.286 174.389 -0.103 RESID 56 (E): CA 55.110 55.110 54.992 0.118 RESID 56 (E): CB 33.533 33.533 33.608 -0.075 RESID 56 (E): H 9.114 9.114 8.598 0.516 RESID 57 (E): N 123.991 123.991 124.168 -0.177 RESID 57 (E): HA 5.305 5.305 4.627 0.678 RESID 57 (E): C 176.141 176.141 176.821 -0.680 RESID 57 (E): CA 55.322 55.322 55.974 -0.652 RESID 57 (E): CB 32.149 32.149 30.562 1.587 RESID 57 (E): H 8.602 8.602 8.698 -0.096 RESID 58 (K): N 123.941 123.941 127.795 -3.854 RESID 58 (K): HA 4.641 4.641 4.370 0.271 RESID 58 (K): C 176.028 176.028 176.381 -0.353 RESID 58 (K): CA 56.049 56.049 56.011 0.037 RESID 58 (K): CB 35.449 35.449 31.401 4.048 RESID 58 (K): H 8.885 8.885 8.940 -0.055 RESID 59 (Q): N 123.860 123.860 120.080 3.780 RESID 59 (Q): HA 3.972 3.972 3.995 -0.023 RESID 59 (Q): C 175.933 175.933 174.979 0.954 RESID 59 (Q): CA 56.819 56.819 57.186 -0.367 RESID 59 (Q): CB 27.145 27.145 28.021 -0.876 RESID 59 (Q): H 9.521 9.521 8.721 0.800 RESID 60 (G): N 104.690 104.690 101.799 2.891 RESID 60 (G): C 173.794 173.794 173.931 -0.137 RESID 60 (G): CA 45.741 45.741 44.701 1.040 RESID 60 (G): H 8.774 8.774 8.189 0.585 RESID 61 (K): N 121.572 121.572 122.453 -0.881 RESID 61 (K): HA 4.656 4.656 4.614 0.042 RESID 61 (K): C 173.964 173.964 174.820 -0.856 RESID 61 (K): CA 55.087 55.087 55.242 -0.155 RESID 61 (K): CB 35.130 35.130 33.681 1.449 RESID 61 (K): H 7.879 7.879 8.055 -0.176 RESID 62 (A): N 125.544 125.544 123.407 2.137 RESID 62 (A): HA 5.180 5.180 4.697 0.483 RESID 62 (A): C 176.652 176.652 174.983 1.669 RESID 62 (A): CA 51.236 51.236 50.841 0.395 RESID 62 (A): CB 21.184 21.184 20.767 0.417 RESID 62 (A): H 8.371 8.371 8.587 -0.216 RESID 63 (Y): N 121.046 121.046 121.803 -0.757 RESID 63 (Y): HA 5.372 5.372 5.105 0.267 RESID 63 (Y): C 173.851 173.851 173.374 0.477 RESID 63 (Y): CA 56.689 56.689 53.622 3.067 RESID 63 (Y): CB 41.198 41.198 40.167 1.031 RESID 63 (Y): H 9.100 9.100 7.717 1.383 RESID 64 (A): N 122.631 122.631 125.715 -3.084 RESID 64 (A): HA 5.055 5.055 4.904 0.151 RESID 64 (A): C 176.255 176.255 176.315 -0.060 RESID 64 (A): CA 51.087 51.087 50.542 0.545 RESID 64 (A): CB 20.438 20.438 19.284 1.154 RESID 64 (A): H 8.530 8.530 8.416 0.114 RESID 65 (V): N 114.139 114.139 119.609 -5.470 RESID 65 (V): HA 4.736 4.736 4.498 0.238 RESID 65 (V): C 174.892 174.892 175.031 -0.139 RESID 65 (V): CA 59.063 59.063 58.859 0.204 RESID 65 (V): CB 36.195 36.195 35.772 0.423 RESID 65 (V): H 9.166 9.166 8.658 0.508 RESID 66 (N): N 118.454 118.454 118.778 -0.324 RESID 66 (N): HA 4.348 4.348 4.382 -0.034 RESID 66 (N): C 175.214 175.214 174.094 1.120 RESID 66 (N): CA 53.183 53.183 53.907 -0.724 RESID 66 (N): CB 36.621 36.621 37.474 -0.853 RESID 66 (N): H 8.869 8.869 8.816 0.053 RESID 67 (L): N 118.296 118.296 120.167 -1.871 RESID 67 (L): HA 4.503 4.503 5.296 -0.793 RESID 67 (L): C 177.561 177.561 177.525 0.036 RESID 67 (L): CA 56.134 56.134 54.910 1.224 RESID 67 (L): CB 43.221 43.221 43.070 0.151 RESID 67 (L): H 8.499 8.499 8.257 0.242 RESID 68 (R): N 123.530 123.530 124.169 -0.639 RESID 68 (R): HA 4.575 4.575 4.576 -0.001 RESID 68 (R): C 174.703 174.703 174.187 0.516 RESID 68 (R): CA 55.341 55.341 54.648 0.693 RESID 68 (R): CB 34.172 34.172 33.760 0.412 RESID 68 (R): H 9.383 9.383 8.804 0.579 RESID 69 (I): N 120.665 120.665 125.951 -5.286 RESID 69 (I): HA 4.463 4.463 4.364 0.099 RESID 69 (I): C 175.801 175.801 176.668 -0.867 RESID 69 (I): CA 60.220 60.220 59.363 0.857 RESID 69 (I): CB 38.005 38.005 38.109 -0.104 RESID 69 (I): H 8.580 8.580 8.579 0.001 N HA C CA CB H RESID 3 (T): -6.037 0.241 -0.914 -1.164 2.224 -0.302 RESID 4 (N): -3.946 -0.286 -0.171 -0.291 -1.492 -0.133 RESID 5 (I): 2.089 -0.357 -0.307 0.583 -2.924 0.502 RESID 6 (V): -0.506 0.430 1.264 0.360 0.301 -0.429 RESID 7 (G): 0.016 ----- 0.420 0.107 ----- 0.548 RESID 8 (K): -1.620 0.381 0.160 -0.033 1.071 -0.328 RESID 9 (V): -2.258 -0.271 -0.755 1.156 1.802 0.032 RESID 10 (K): 5.302 0.154 -0.344 -0.401 1.288 0.743 RESID 11 (W): -4.451 -0.185 0.272 -0.281 1.256 -0.374 RESID 12 (Y): -2.231 -0.314 -1.060 1.904 0.737 0.425 RESID 13 (N): 0.452 -0.086 -0.430 -0.978 0.369 -0.548 RESID 14 (S): 1.107 0.299 0.201 -0.412 0.581 0.347 RESID 15 (T): -0.528 0.103 0.466 0.668 0.062 0.132 RESID 16 (K): 0.774 -0.170 0.454 0.974 0.418 0.185 RESID 17 (N): -2.538 -0.316 -1.241 0.606 -0.532 0.627 RESID 18 (F): -0.429 -0.740 -1.798 0.593 -0.005 -0.110 RESID 19 (G): 0.202 ----- -0.760 0.558 ----- 0.402 RESID 20 (F): -3.084 0.008 0.323 -0.046 0.875 -0.130 RESID 21 (I): 2.886 -0.806 0.612 -0.588 -0.357 0.402 RESID 22 (E): 2.672 -0.177 1.602 0.135 -1.617 0.203 RESID 23 (Q): 3.382 -0.035 -0.165 1.913 1.318 0.656 RESID 24 (D): 0.441 0.237 0.233 -1.395 1.119 -0.237 RESID 25 (N): -1.363 -0.025 0.789 0.351 0.396 0.334 RESID 26 (G): 0.193 ----- 0.872 0.760 ----- 0.123 RESID 27 (G): -1.257 ----- -0.828 0.744 ----- 0.117 RESID 28 (K): 0.279 0.012 0.136 -0.069 0.402 -0.058 RESID 29 (D): -1.505 0.366 0.985 0.311 0.946 -0.220 RESID 30 (V): -1.981 -0.171 0.701 1.536 0.962 1.251 RESID 31 (F): 2.585 -0.652 -0.510 4.364 1.284 0.166 RESID 32 (V): 0.857 0.628 -2.934 -1.649 0.937 -0.476 RESID 33 (H): -0.823 -0.240 -0.012 1.229 2.502 1.317 RESID 34 (K): -1.882 0.011 -0.782 0.259 1.808 -0.254 RESID 35 (S): 0.761 0.116 1.306 0.561 -1.926 2.317 RESID 36 (A): 1.901 0.283 0.741 -0.156 1.152 -0.043 RESID 37 (V): 4.171 -0.320 -0.331 0.666 0.183 0.161 RESID 38 (D): -1.289 0.076 3.448 -0.212 -0.132 0.679 RESID 39 (A): 0.945 0.042 0.818 0.848 -1.071 0.141 RESID 40 (A): 0.742 -0.004 -0.146 0.752 -0.356 -0.151 RESID 41 (G): -1.618 ----- -0.285 0.138 ----- 0.151 RESID 42 (L): -3.195 0.284 -1.057 -1.522 1.601 -0.490 RESID 43 (H): -7.404 0.205 -0.366 -1.450 -0.693 0.170 RESID 44 (S): -1.908 -0.437 -1.182 -0.748 -1.673 -0.284 RESID 45 (L): -6.858 -0.044 -0.688 -0.615 1.407 -1.687 RESID 46 (E): 0.796 0.002 0.302 -0.124 -0.059 0.070 RESID 47 (E): -2.109 -0.754 -0.426 0.639 0.084 -0.039 RESID 48 (G): -2.089 ----- -0.078 0.587 ----- 0.525 RESID 49 (Q): -2.236 -0.259 0.915 1.587 0.868 -0.049 RESID 50 (D): 1.036 0.284 1.036 0.396 -0.230 -0.151 RESID 51 (V): -4.903 0.310 -0.475 -0.219 0.489 -0.453 RESID 52 (I): -2.101 -0.152 -0.618 0.098 1.416 -0.007 RESID 53 (F): 0.107 -0.578 -1.979 0.663 0.153 0.899 RESID 54 (D): -0.676 -0.392 -0.160 -1.203 -2.362 -0.257 RESID 55 (L): 0.972 0.421 1.876 0.656 -0.717 -0.306 RESID 56 (E): 2.568 0.107 -0.103 0.118 -0.075 0.516 RESID 57 (E): -0.177 0.678 -0.680 -0.652 1.587 -0.096 RESID 58 (K): -3.854 0.271 -0.353 0.037 4.048 -0.055 RESID 59 (Q): 3.780 -0.023 0.954 -0.367 -0.876 0.800 RESID 60 (G): 2.891 ----- -0.137 1.040 ----- 0.585 RESID 61 (K): -0.881 0.042 -0.856 -0.155 1.449 -0.176 RESID 62 (A): 2.137 0.483 1.669 0.395 0.417 -0.216 RESID 63 (Y): -0.757 0.267 0.477 3.067 1.031 1.383 RESID 64 (A): -3.084 0.151 -0.060 0.545 1.154 0.114 RESID 65 (V): -5.470 0.238 -0.139 0.204 0.423 0.508 RESID 66 (N): -0.324 -0.034 1.120 -0.724 -0.853 0.053 RESID 67 (L): -1.871 -0.793 0.036 1.224 0.151 0.242 RESID 68 (R): -0.639 -0.001 0.516 0.693 0.412 0.579 RESID 69 (I): -5.286 0.099 -0.867 0.857 -0.104 0.001 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 67 Average Difference: 0.733 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 61 Average Difference: 0.025 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 68 Average Difference: -0.010 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 68 Average Difference: -0.303 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 61 Average Difference: -0.380 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 67 Average Difference: -0.154 +/- 0.555 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.687 4.687 4.920 -0.233 RESID 2 (A): C 176.000 176.000 174.928 1.072 RESID 2 (A): CA 52.442 52.442 51.954 0.488 RESID 2 (A): CB 20.225 20.225 21.356 -1.131 RESID 3 (T): N 110.168 110.168 114.225 -4.057 RESID 3 (T): HA 4.792 4.792 4.887 -0.095 RESID 3 (T): C 173.794 173.794 174.404 -0.610 RESID 3 (T): CA 59.089 59.089 60.069 -0.980 RESID 3 (T): CB 72.498 72.498 71.030 1.468 RESID 3 (T): H 7.956 7.956 8.115 -0.159 RESID 4 (N): N 118.442 118.442 119.076 -0.634 RESID 4 (N): HA 3.871 3.871 4.198 -0.327 RESID 4 (N): C 173.681 173.681 174.009 -0.328 RESID 4 (N): CA 54.082 54.082 54.535 -0.453 RESID 4 (N): CB 36.408 36.408 36.707 -0.299 RESID 4 (N): H 9.386 9.386 9.316 0.070 RESID 5 (I): N 122.631 122.631 119.161 3.470 RESID 5 (I): HA 3.753 3.753 4.107 -0.354 RESID 5 (I): C 174.173 174.173 174.558 -0.385 RESID 5 (I): CA 60.495 60.495 59.625 0.870 RESID 5 (I): CB 37.366 37.366 40.555 -3.189 RESID 5 (I): H 9.014 9.014 8.396 0.618 RESID 6 (V): N 122.517 122.517 123.331 -0.814 RESID 6 (V): HA 4.754 4.754 4.340 0.414 RESID 6 (V): C 176.823 176.823 175.328 1.495 RESID 6 (V): CA 61.460 61.460 61.030 0.430 RESID 6 (V): CB 32.841 32.841 32.311 0.530 RESID 6 (V): H 7.855 7.855 8.217 -0.362 RESID 7 (G): N 113.132 113.132 113.535 -0.403 RESID 7 (G): C 171.769 171.769 171.577 0.192 RESID 7 (G): CA 45.741 45.741 45.219 0.522 RESID 7 (G): H 9.056 9.056 8.525 0.531 RESID 8 (K): N 120.212 120.212 120.381 -0.169 RESID 8 (K): HA 5.471 5.471 5.212 0.259 RESID 8 (K): C 176.350 176.350 175.820 0.530 RESID 8 (K): CA 54.423 54.423 54.253 0.170 RESID 8 (K): CB 36.780 36.780 36.791 -0.011 RESID 8 (K): H 8.562 8.562 8.980 -0.418 RESID 9 (V): N 124.855 124.855 126.932 -2.077 RESID 9 (V): HA 3.593 3.593 3.818 -0.225 RESID 9 (V): C 175.952 175.952 176.570 -0.618 RESID 9 (V): CA 64.862 64.862 64.110 0.752 RESID 9 (V): CB 31.936 31.936 30.237 1.699 RESID 9 (V): H 9.039 9.039 9.045 -0.006 RESID 10 (K): N 134.578 134.578 129.268 5.310 RESID 10 (K): HA 4.361 4.361 4.286 0.075 RESID 10 (K): C 175.933 175.933 176.284 -0.351 RESID 10 (K): CA 58.407 58.407 58.428 -0.021 RESID 10 (K): CB 35.024 35.024 34.315 0.709 RESID 10 (K): H 9.363 9.363 8.744 0.619 RESID 11 (W): N 111.228 111.228 116.671 -5.443 RESID 11 (W): HA 4.632 4.632 4.849 -0.217 RESID 11 (W): C 173.662 173.662 173.402 0.260 RESID 11 (W): CA 56.137 56.137 56.681 -0.543 RESID 11 (W): CB 31.191 31.191 29.813 1.378 RESID 11 (W): H 7.415 7.415 7.814 -0.399 RESID 12 (Y): N 120.416 120.416 122.923 -2.507 RESID 12 (Y): HA 4.304 4.304 4.954 -0.650 RESID 12 (Y): C 172.620 172.620 173.649 -1.029 RESID 12 (Y): CA 59.943 59.943 58.349 1.594 RESID 12 (Y): CB 41.465 41.465 40.827 0.638 RESID 12 (Y): H 9.060 9.060 8.639 0.421 RESID 13 (N): N 126.878 126.878 126.624 0.254 RESID 13 (N): HA 4.904 4.904 5.114 -0.210 RESID 13 (N): C 174.589 174.589 175.143 -0.554 RESID 13 (N): CA 51.608 51.608 52.794 -1.186 RESID 13 (N): CB 40.613 40.613 39.723 0.890 RESID 13 (N): H 7.864 7.864 9.026 -1.162 RESID 14 (S): N 121.333 121.333 121.337 -0.004 RESID 14 (S): HA 4.133 4.133 4.020 0.113 RESID 14 (S): C 175.517 175.517 175.463 0.054 RESID 14 (S): CA 61.034 61.034 60.440 0.594 RESID 14 (S): CB 63.396 63.396 63.112 0.284 RESID 14 (S): H 9.006 9.006 9.024 -0.018 RESID 15 (T): N 116.728 116.728 116.741 -0.013 RESID 15 (T): HA 4.212 4.212 4.198 0.014 RESID 15 (T): C 175.763 175.763 175.318 0.445 RESID 15 (T): CA 65.480 65.480 64.878 0.602 RESID 15 (T): CB 68.613 68.613 68.760 -0.146 RESID 15 (T): H 8.154 8.154 8.288 -0.134 RESID 16 (K): N 119.073 119.073 118.259 0.814 RESID 16 (K): HA 4.260 4.260 4.526 -0.266 RESID 16 (K): C 175.839 175.839 176.109 -0.270 RESID 16 (K): CA 56.733 56.733 56.039 0.694 RESID 16 (K): CB 33.427 33.427 33.928 -0.501 RESID 16 (K): H 7.565 7.565 7.493 0.072 RESID 17 (N): N 110.790 110.790 114.317 -3.527 RESID 17 (N): HA 4.056 4.056 4.144 -0.088 RESID 17 (N): C 172.507 172.507 173.619 -1.112 RESID 17 (N): CA 54.765 54.765 54.435 0.330 RESID 17 (N): CB 36.993 36.993 37.006 -0.013 RESID 17 (N): H 7.891 7.891 7.772 0.119 RESID 18 (F): N 111.403 111.403 116.194 -4.791 RESID 18 (F): HA 5.122 5.122 5.719 -0.597 RESID 18 (F): C 172.109 172.109 174.907 -2.798 RESID 18 (F): CA 56.736 56.736 56.742 -0.006 RESID 18 (F): CB 41.944 41.944 43.585 -1.641 RESID 18 (F): H 7.145 7.145 7.237 -0.092 RESID 19 (G): N 105.679 105.679 107.110 -1.431 RESID 19 (G): C 170.671 170.671 171.684 -1.013 RESID 19 (G): CA 45.354 45.354 45.068 0.286 RESID 19 (G): H 8.344 8.344 8.504 -0.160 RESID 20 (F): N 114.385 114.385 117.082 -2.697 RESID 20 (F): HA 5.348 5.348 5.304 0.044 RESID 20 (F): C 174.684 174.684 174.323 0.361 RESID 20 (F): CA 56.692 56.692 56.635 0.057 RESID 20 (F): CB 45.138 45.138 44.430 0.708 RESID 20 (F): H 7.938 7.938 8.235 -0.297 RESID 21 (I): N 122.983 122.983 119.150 3.833 RESID 21 (I): HA 4.234 4.234 4.975 -0.741 RESID 21 (I): C 174.362 174.362 173.716 0.646 RESID 21 (I): CA 59.963 59.963 60.666 -0.703 RESID 21 (I): CB 41.465 41.465 42.029 -0.564 RESID 21 (I): H 9.512 9.512 9.165 0.347 RESID 22 (E): N 126.299 126.299 123.221 3.078 RESID 22 (E): HA 4.866 4.866 5.292 -0.426 RESID 22 (E): C 176.463 176.463 175.512 0.951 RESID 22 (E): CA 54.637 54.637 54.167 0.470 RESID 22 (E): CB 32.256 32.256 34.049 -1.793 RESID 22 (E): H 9.188 9.188 9.107 0.081 RESID 23 (Q): N 125.044 125.044 121.950 3.094 RESID 23 (Q): HA 4.603 4.603 4.420 0.183 RESID 23 (Q): C 176.463 176.463 176.215 0.248 RESID 23 (Q): CA 57.010 57.010 55.487 1.523 RESID 23 (Q): CB 31.723 31.723 29.632 2.091 RESID 23 (Q): H 9.368 9.368 8.913 0.455 RESID 24 (D): N 123.911 123.911 123.953 -0.042 RESID 24 (D): HA 4.589 4.589 4.350 0.239 RESID 24 (D): C 177.069 177.069 176.610 0.459 RESID 24 (D): CA 55.920 55.920 56.686 -0.766 RESID 24 (D): CB 41.566 41.566 40.655 0.911 RESID 24 (D): H 8.812 8.812 9.122 -0.310 RESID 25 (N): N 114.649 114.649 115.337 -0.688 RESID 25 (N): HA 4.622 4.622 4.719 -0.097 RESID 25 (N): C 176.236 176.236 175.648 0.588 RESID 25 (N): CA 53.460 53.460 53.502 -0.042 RESID 25 (N): CB 38.978 38.978 38.374 0.604 RESID 25 (N): H 8.387 8.387 8.097 0.290 RESID 26 (G): N 107.807 107.807 108.265 -0.458 RESID 26 (G): C 175.119 175.119 174.263 0.856 RESID 26 (G): CA 45.718 45.718 45.383 0.335 RESID 26 (G): H 8.136 8.136 8.011 0.125 RESID 27 (G): N 106.991 106.991 107.943 -0.952 RESID 27 (G): C 173.340 173.340 173.942 -0.602 RESID 27 (G): CA 44.802 44.802 44.319 0.483 RESID 27 (G): H 8.028 8.028 7.756 0.272 RESID 28 (K): N 120.252 120.252 120.382 -0.130 RESID 28 (K): HA 4.283 4.283 4.538 -0.255 RESID 28 (K): C 176.160 176.160 174.878 1.282 RESID 28 (K): CA 56.435 56.435 55.551 0.884 RESID 28 (K): CB 33.640 33.640 34.112 -0.472 RESID 28 (K): H 8.279 8.279 8.275 0.004 RESID 29 (D): N 121.058 121.058 121.572 -0.514 RESID 29 (D): HA 4.979 4.979 5.172 -0.193 RESID 29 (D): C 176.463 176.463 175.648 0.815 RESID 29 (D): CA 55.066 55.066 53.968 1.098 RESID 29 (D): CB 41.305 41.305 41.575 -0.270 RESID 29 (D): H 8.398 8.398 8.505 -0.107 RESID 30 (V): N 121.758 121.758 124.715 -2.957 RESID 30 (V): HA 4.283 4.283 4.609 -0.326 RESID 30 (V): C 174.703 174.703 173.518 1.185 RESID 30 (V): CA 61.504 61.504 59.614 1.890 RESID 30 (V): CB 34.811 34.811 34.682 0.129 RESID 30 (V): H 9.188 9.188 8.745 0.443 RESID 31 (F): N 129.568 129.568 126.706 2.862 RESID 31 (F): HA 4.131 4.131 4.591 -0.460 RESID 31 (F): C 173.226 173.226 173.173 0.053 RESID 31 (F): CA 58.774 58.774 54.652 4.122 RESID 31 (F): CB 40.773 40.773 39.546 1.227 RESID 31 (F): H 8.631 8.631 9.040 -0.409 RESID 32 (V): N 123.423 123.423 120.518 2.905 RESID 32 (V): HA 4.720 4.720 4.312 0.408 RESID 32 (V): C 171.277 171.277 174.015 -2.738 RESID 32 (V): CA 58.953 58.953 59.792 -0.839 RESID 32 (V): CB 34.704 34.704 35.538 -0.834 RESID 32 (V): H 7.923 7.923 8.437 -0.514 RESID 33 (H): N 127.520 127.520 126.230 1.290 RESID 33 (H): HA 4.878 4.878 5.523 -0.645 RESID 33 (H): C 176.047 176.047 175.628 0.419 RESID 33 (H): CA 56.412 56.412 53.829 2.583 RESID 33 (H): CB 34.811 34.811 33.382 1.429 RESID 33 (H): H 9.433 9.433 8.392 1.041 RESID 34 (K): N 126.435 126.435 123.427 3.008 RESID 34 (K): HA 3.971 3.971 3.872 0.099 RESID 34 (K): C 176.899 176.899 177.667 -0.768 RESID 34 (K): CA 59.599 59.599 58.523 1.076 RESID 34 (K): CB 34.119 34.119 32.188 1.931 RESID 34 (K): H 7.636 7.636 7.314 0.322 RESID 35 (S): N 115.715 115.715 115.046 0.669 RESID 35 (S): HA 4.296 4.296 4.092 0.204 RESID 35 (S): C 177.883 177.883 176.180 1.703 RESID 35 (S): CA 61.904 61.904 60.946 0.958 RESID 35 (S): CB 60.694 60.694 62.495 -1.801 RESID 35 (S): H 9.826 9.826 7.510 2.316 RESID 36 (A): N 125.372 125.372 123.452 1.920 RESID 36 (A): HA 4.474 4.474 4.035 0.439 RESID 36 (A): C 180.060 180.060 178.927 1.133 RESID 36 (A): CA 54.875 54.875 54.951 -0.076 RESID 36 (A): CB 19.480 19.480 18.453 1.026 RESID 36 (A): H 7.894 7.894 7.672 0.222 RESID 37 (V): N 123.658 123.658 118.720 4.938 RESID 37 (V): HA 3.231 3.231 3.567 -0.336 RESID 37 (V): C 177.788 177.788 177.820 -0.032 RESID 37 (V): CA 67.299 67.299 67.071 0.228 RESID 37 (V): CB 31.723 31.723 31.640 0.083 RESID 37 (V): H 7.375 7.375 7.559 -0.184 RESID 38 (D): N 119.153 119.153 120.589 -1.436 RESID 38 (D): HA 4.455 4.455 4.343 0.112 RESID 38 (D): C 181.139 181.139 177.463 3.676 RESID 38 (D): CA 57.034 57.034 57.090 -0.056 RESID 38 (D): CB 40.347 40.347 40.906 -0.559 RESID 38 (D): H 9.013 9.013 8.416 0.597 RESID 39 (A): N 122.566 122.566 121.465 1.101 RESID 39 (A): HA 4.209 4.209 4.260 -0.051 RESID 39 (A): C 178.545 178.545 178.652 -0.107 RESID 39 (A): CA 54.958 54.958 53.985 0.973 RESID 39 (A): CB 17.990 17.990 19.084 -1.095 RESID 39 (A): H 7.950 7.950 7.547 0.403 RESID 40 (A): N 118.104 118.104 119.469 -1.365 RESID 40 (A): HA 4.531 4.531 4.307 0.224 RESID 40 (A): C 177.523 177.523 177.256 0.267 RESID 40 (A): CA 52.177 52.177 52.036 0.141 RESID 40 (A): CB 19.853 19.853 20.820 -0.967 RESID 40 (A): H 7.261 7.261 8.065 -0.804 RESID 41 (G): N 107.328 107.328 107.507 -0.179 RESID 41 (G): C 174.362 174.362 174.145 0.217 RESID 41 (G): CA 45.743 45.743 45.176 0.567 RESID 41 (G): H 8.067 8.067 7.997 0.070 RESID 42 (L): N 118.370 118.370 121.386 -3.016 RESID 42 (L): HA 4.498 4.498 4.488 0.010 RESID 42 (L): C 176.766 176.766 177.090 -0.324 RESID 42 (L): CA 53.440 53.440 54.057 -0.617 RESID 42 (L): CB 43.807 43.807 43.025 0.782 RESID 42 (L): H 7.326 7.326 7.534 -0.208 RESID 43 (H): N 117.293 117.293 122.504 -5.211 RESID 43 (H): HA 4.556 4.556 4.417 0.139 RESID 43 (H): C 174.457 174.457 174.344 0.113 RESID 43 (H): CA 57.054 57.054 57.820 -0.766 RESID 43 (H): CB 29.860 29.860 30.599 -0.739 RESID 43 (H): H 8.920 8.920 8.863 0.057 RESID 44 (S): N 110.393 110.393 110.798 -0.405 RESID 44 (S): HA 4.063 4.063 4.360 -0.297 RESID 44 (S): C 171.920 171.920 172.394 -0.474 RESID 44 (S): CA 57.034 57.034 57.531 -0.497 RESID 44 (S): CB 63.981 63.981 65.195 -1.214 RESID 44 (S): H 7.644 7.644 7.928 -0.284 RESID 45 (L): N 117.296 117.296 122.639 -5.343 RESID 45 (L): HA 4.593 4.593 4.621 -0.028 RESID 45 (L): C 174.760 174.760 175.508 -0.748 RESID 45 (L): CA 53.546 53.546 54.547 -1.001 RESID 45 (L): CB 45.191 45.191 43.559 1.632 RESID 45 (L): H 6.549 6.549 8.162 -1.613 RESID 46 (E): N 119.812 119.812 119.556 0.256 RESID 46 (E): HA 4.588 4.588 4.587 0.001 RESID 46 (E): C 175.422 175.422 175.153 0.269 RESID 46 (E): CA 54.359 54.359 54.266 0.093 RESID 46 (E): CB 32.256 32.256 31.858 0.398 RESID 46 (E): H 8.389 8.389 8.365 0.024 RESID 47 (E): N 121.908 121.908 124.409 -2.501 RESID 47 (E): HA 3.566 3.566 4.361 -0.795 RESID 47 (E): C 177.391 177.391 177.615 -0.224 RESID 47 (E): CA 58.594 58.594 58.240 0.354 RESID 47 (E): CB 29.594 29.594 29.496 0.098 RESID 47 (E): H 8.737 8.737 8.773 -0.036 RESID 48 (G): N 113.495 113.495 115.411 -1.916 RESID 48 (G): C 173.946 173.946 174.070 -0.124 RESID 48 (G): CA 45.449 45.449 44.885 0.564 RESID 48 (G): H 9.059 9.059 8.486 0.573 RESID 49 (Q): N 119.986 119.986 124.101 -4.115 RESID 49 (Q): HA 4.213 4.213 4.390 -0.177 RESID 49 (Q): C 175.744 175.744 174.989 0.755 RESID 49 (Q): CA 56.993 56.993 55.404 1.589 RESID 49 (Q): CB 30.552 30.552 29.063 1.489 RESID 49 (Q): H 7.770 7.770 7.818 -0.048 RESID 50 (D): N 125.478 125.478 126.753 -1.275 RESID 50 (D): HA 5.243 5.243 4.847 0.396 RESID 50 (D): C 175.914 175.914 175.036 0.878 RESID 50 (D): CA 55.322 55.322 56.305 -0.983 RESID 50 (D): CB 42.636 42.636 41.718 0.918 RESID 50 (D): H 8.608 8.608 8.704 -0.096 RESID 51 (V): N 117.833 117.833 122.466 -4.633 RESID 51 (V): HA 5.161 5.161 4.920 0.241 RESID 51 (V): C 172.980 172.980 173.649 -0.669 RESID 51 (V): CA 59.344 59.344 59.897 -0.553 RESID 51 (V): CB 36.833 36.833 36.152 0.681 RESID 51 (V): H 8.793 8.793 9.142 -0.349 RESID 52 (I): N 123.702 123.702 127.299 -3.597 RESID 52 (I): HA 5.256 5.256 5.170 0.086 RESID 52 (I): C 174.741 174.741 175.248 -0.507 RESID 52 (I): CA 59.642 59.642 59.797 -0.155 RESID 52 (I): CB 40.775 40.775 38.855 1.920 RESID 52 (I): H 8.990 8.990 8.985 0.005 RESID 53 (F): N 122.138 122.138 122.623 -0.485 RESID 53 (F): HA 5.226 5.226 5.857 -0.631 RESID 53 (F): C 171.371 171.371 173.481 -2.110 RESID 53 (F): CA 55.794 55.794 55.042 0.752 RESID 53 (F): CB 41.678 41.678 41.605 0.073 RESID 53 (F): H 9.115 9.115 7.812 1.303 RESID 54 (D): N 117.945 117.945 118.032 -0.087 RESID 54 (D): HA 5.175 5.175 5.146 0.029 RESID 54 (D): C 174.476 174.476 174.408 0.068 RESID 54 (D): CA 52.157 52.157 53.558 -1.401 RESID 54 (D): CB 42.689 42.689 45.253 -2.564 RESID 54 (D): H 8.955 8.955 9.225 -0.270 RESID 55 (L): N 122.822 122.822 122.031 0.791 RESID 55 (L): HA 5.269 5.269 5.106 0.163 RESID 55 (L): C 176.160 176.160 174.402 1.758 RESID 55 (L): CA 54.513 54.513 53.460 1.053 RESID 55 (L): CB 46.096 46.096 46.101 -0.005 RESID 55 (L): H 8.539 8.539 9.085 -0.546 RESID 56 (E): N 127.126 127.126 125.629 1.497 RESID 56 (E): HA 4.681 4.681 4.571 0.110 RESID 56 (E): C 174.286 174.286 173.964 0.322 RESID 56 (E): CA 55.110 55.110 53.924 1.186 RESID 56 (E): CB 33.533 33.533 32.819 0.714 RESID 56 (E): H 9.114 9.114 8.076 1.038 RESID 57 (E): N 123.991 123.991 123.292 0.699 RESID 57 (E): HA 5.305 5.305 4.528 0.777 RESID 57 (E): C 176.141 176.141 175.856 0.285 RESID 57 (E): CA 55.322 55.322 55.705 -0.383 RESID 57 (E): CB 32.149 32.149 31.375 0.774 RESID 57 (E): H 8.602 8.602 8.640 -0.038 RESID 58 (K): N 123.941 123.941 128.245 -4.304 RESID 58 (K): HA 4.641 4.641 4.772 -0.131 RESID 58 (K): C 176.028 176.028 176.122 -0.094 RESID 58 (K): CA 56.049 56.049 55.124 0.925 RESID 58 (K): CB 35.449 35.449 32.367 3.082 RESID 58 (K): H 8.885 8.885 9.015 -0.130 RESID 59 (Q): N 123.860 123.860 122.431 1.429 RESID 59 (Q): HA 3.972 3.972 4.007 -0.035 RESID 59 (Q): C 175.933 175.933 175.650 0.283 RESID 59 (Q): CA 56.819 56.819 58.383 -1.564 RESID 59 (Q): CB 27.145 27.145 27.294 -0.149 RESID 59 (Q): H 9.521 9.521 8.821 0.700 RESID 60 (G): N 104.690 104.690 105.817 -1.127 RESID 60 (G): C 173.794 173.794 174.089 -0.295 RESID 60 (G): CA 45.741 45.741 45.285 0.456 RESID 60 (G): H 8.774 8.774 8.119 0.655 RESID 61 (K): N 121.572 121.572 121.486 0.086 RESID 61 (K): HA 4.656 4.656 4.853 -0.197 RESID 61 (K): C 173.964 173.964 174.736 -0.772 RESID 61 (K): CA 55.087 55.087 54.754 0.333 RESID 61 (K): CB 35.130 35.130 35.485 -0.355 RESID 61 (K): H 7.879 7.879 8.199 -0.320 RESID 62 (A): N 125.544 125.544 122.958 2.586 RESID 62 (A): HA 5.180 5.180 4.890 0.290 RESID 62 (A): C 176.652 176.652 175.144 1.508 RESID 62 (A): CA 51.236 51.236 50.676 0.560 RESID 62 (A): CB 21.184 21.184 21.680 -0.496 RESID 62 (A): H 8.371 8.371 8.699 -0.328 RESID 63 (Y): N 121.046 121.046 121.050 -0.004 RESID 63 (Y): HA 5.372 5.372 4.995 0.377 RESID 63 (Y): C 173.851 173.851 173.553 0.298 RESID 63 (Y): CA 56.689 56.689 53.798 2.891 RESID 63 (Y): CB 41.198 41.198 39.742 1.456 RESID 63 (Y): H 9.100 9.100 8.170 0.930 RESID 64 (A): N 122.631 122.631 127.257 -4.626 RESID 64 (A): HA 5.055 5.055 5.114 -0.059 RESID 64 (A): C 176.255 176.255 176.282 -0.027 RESID 64 (A): CA 51.087 51.087 50.850 0.237 RESID 64 (A): CB 20.438 20.438 19.139 1.299 RESID 64 (A): H 8.530 8.530 8.658 -0.128 RESID 65 (V): N 114.139 114.139 118.898 -4.759 RESID 65 (V): HA 4.736 4.736 4.545 0.191 RESID 65 (V): C 174.892 174.892 174.951 -0.059 RESID 65 (V): CA 59.063 59.063 58.758 0.305 RESID 65 (V): CB 36.195 36.195 36.017 0.178 RESID 65 (V): H 9.166 9.166 8.945 0.221 RESID 66 (N): N 118.454 118.454 118.953 -0.499 RESID 66 (N): HA 4.348 4.348 4.374 -0.026 RESID 66 (N): C 175.214 175.214 174.192 1.022 RESID 66 (N): CA 53.183 53.183 53.963 -0.780 RESID 66 (N): CB 36.621 36.621 37.310 -0.689 RESID 66 (N): H 8.869 8.869 8.885 -0.016 RESID 67 (L): N 118.296 118.296 119.571 -1.275 RESID 67 (L): HA 4.503 4.503 4.871 -0.368 RESID 67 (L): C 177.561 177.561 176.924 0.637 RESID 67 (L): CA 56.134 56.134 54.904 1.230 RESID 67 (L): CB 43.221 43.221 42.652 0.569 RESID 67 (L): H 8.499 8.499 7.813 0.686 RESID 68 (R): N 123.530 123.530 122.717 0.813 RESID 68 (R): HA 4.575 4.575 4.596 -0.021 RESID 68 (R): C 174.703 174.703 173.827 0.876 RESID 68 (R): CA 55.341 55.341 54.733 0.608 RESID 68 (R): CB 34.172 34.172 34.101 0.071 RESID 68 (R): H 9.383 9.383 8.614 0.769 RESID 69 (I): N 120.665 120.665 121.222 -0.557 RESID 69 (I): HA 4.463 4.463 4.723 -0.260 RESID 69 (I): C 175.801 175.801 175.347 0.454 RESID 69 (I): CA 60.220 60.220 58.191 2.029 RESID 69 (I): CB 38.005 38.005 39.672 -1.667 RESID 69 (I): H 8.580 8.580 8.376 0.204 N HA C CA CB H RESID 3 (T): -4.057 -0.095 -0.610 -0.980 1.468 -0.159 RESID 4 (N): -0.634 -0.327 -0.328 -0.453 -0.299 0.070 RESID 5 (I): 3.470 -0.354 -0.385 0.870 -3.189 0.618 RESID 6 (V): -0.814 0.414 1.495 0.430 0.530 -0.362 RESID 7 (G): -0.403 ----- 0.192 0.522 ----- 0.531 RESID 8 (K): -0.169 0.259 0.530 0.170 -0.011 -0.418 RESID 9 (V): -2.077 -0.225 -0.618 0.752 1.699 -0.006 RESID 10 (K): 5.310 0.075 -0.351 -0.021 0.709 0.619 RESID 11 (W): -5.443 -0.217 0.260 -0.543 1.378 -0.399 RESID 12 (Y): -2.507 -0.650 -1.029 1.594 0.638 0.421 RESID 13 (N): 0.254 -0.210 -0.554 -1.186 0.890 -1.162 RESID 14 (S): -0.004 0.113 0.054 0.594 0.284 -0.018 RESID 15 (T): -0.013 0.014 0.445 0.602 -0.146 -0.134 RESID 16 (K): 0.814 -0.266 -0.270 0.694 -0.501 0.072 RESID 17 (N): -3.527 -0.088 -1.112 0.330 -0.013 0.119 RESID 18 (F): -4.791 -0.597 -2.798 -0.006 -1.641 -0.092 RESID 19 (G): -1.431 ----- -1.013 0.286 ----- -0.160 RESID 20 (F): -2.697 0.044 0.361 0.057 0.708 -0.297 RESID 21 (I): 3.833 -0.741 0.646 -0.703 -0.564 0.347 RESID 22 (E): 3.078 -0.426 0.951 0.470 -1.793 0.081 RESID 23 (Q): 3.094 0.183 0.248 1.523 2.091 0.455 RESID 24 (D): -0.042 0.239 0.459 -0.766 0.911 -0.310 RESID 25 (N): -0.688 -0.097 0.588 -0.042 0.604 0.290 RESID 26 (G): -0.458 ----- 0.856 0.335 ----- 0.125 RESID 27 (G): -0.952 ----- -0.602 0.483 ----- 0.272 RESID 28 (K): -0.130 -0.255 1.282 0.884 -0.472 0.004 RESID 29 (D): -0.514 -0.193 0.815 1.098 -0.270 -0.107 RESID 30 (V): -2.957 -0.326 1.185 1.890 0.129 0.443 RESID 31 (F): 2.862 -0.460 0.053 4.122 1.227 -0.409 RESID 32 (V): 2.905 0.408 -2.738 -0.839 -0.834 -0.514 RESID 33 (H): 1.290 -0.645 0.419 2.583 1.429 1.041 RESID 34 (K): 3.008 0.099 -0.768 1.076 1.931 0.322 RESID 35 (S): 0.669 0.204 1.703 0.958 -1.801 2.316 RESID 36 (A): 1.920 0.439 1.133 -0.076 1.026 0.222 RESID 37 (V): 4.938 -0.336 -0.032 0.228 0.083 -0.184 RESID 38 (D): -1.436 0.112 3.676 -0.056 -0.559 0.597 RESID 39 (A): 1.101 -0.051 -0.107 0.973 -1.095 0.403 RESID 40 (A): -1.365 0.224 0.267 0.141 -0.967 -0.804 RESID 41 (G): -0.179 ----- 0.217 0.567 ----- 0.070 RESID 42 (L): -3.016 0.010 -0.324 -0.617 0.782 -0.208 RESID 43 (H): -5.211 0.139 0.113 -0.766 -0.739 0.057 RESID 44 (S): -0.405 -0.297 -0.474 -0.497 -1.214 -0.284 RESID 45 (L): -5.343 -0.028 -0.748 -1.001 1.632 -1.613 RESID 46 (E): 0.256 0.001 0.269 0.093 0.398 0.024 RESID 47 (E): -2.501 -0.795 -0.224 0.354 0.098 -0.036 RESID 48 (G): -1.916 ----- -0.124 0.564 ----- 0.573 RESID 49 (Q): -4.115 -0.177 0.755 1.589 1.489 -0.048 RESID 50 (D): -1.275 0.396 0.878 -0.983 0.918 -0.096 RESID 51 (V): -4.633 0.241 -0.669 -0.553 0.681 -0.349 RESID 52 (I): -3.597 0.086 -0.507 -0.155 1.920 0.005 RESID 53 (F): -0.485 -0.631 -2.110 0.752 0.073 1.303 RESID 54 (D): -0.087 0.029 0.068 -1.401 -2.564 -0.270 RESID 55 (L): 0.791 0.163 1.758 1.053 -0.005 -0.546 RESID 56 (E): 1.497 0.110 0.322 1.186 0.714 1.038 RESID 57 (E): 0.699 0.777 0.285 -0.383 0.774 -0.038 RESID 58 (K): -4.304 -0.131 -0.094 0.925 3.082 -0.130 RESID 59 (Q): 1.429 -0.035 0.283 -1.564 -0.149 0.700 RESID 60 (G): -1.127 ----- -0.295 0.456 ----- 0.655 RESID 61 (K): 0.086 -0.197 -0.772 0.333 -0.355 -0.320 RESID 62 (A): 2.586 0.290 1.508 0.560 -0.496 -0.328 RESID 63 (Y): -0.004 0.377 0.298 2.891 1.456 0.930 RESID 64 (A): -4.626 -0.059 -0.027 0.237 1.299 -0.128 RESID 65 (V): -4.759 0.191 -0.059 0.305 0.178 0.221 RESID 66 (N): -0.499 -0.026 1.022 -0.780 -0.689 -0.016 RESID 67 (L): -1.275 -0.368 0.637 1.230 0.569 0.686 RESID 68 (R): 0.813 -0.021 0.876 0.608 0.071 0.769 RESID 69 (I): -0.557 -0.260 0.454 2.029 -1.667 0.204 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 67 Average Difference: 0.602 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 61 Average Difference: 0.069 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 68 Average Difference: -0.128 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 68 Average Difference: -0.375 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 61 Average Difference: -0.175 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 67 Average Difference: -0.099 +/- 0.566 ppm