For BMRB entry 18734: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 5.054 -0.681 RESID 2 (S): CA 55.756 55.756 57.543 -1.787 RESID 2 (S): CB 61.143 61.143 65.428 -4.285 RESID 3 (H): HA 4.613 4.613 4.899 -0.286 RESID 3 (H): CA 52.991 52.991 56.194 -3.203 RESID 3 (H): CB 26.607 26.607 30.462 -3.855 RESID 4 (E): N 122.124 122.124 120.441 1.683 RESID 4 (E): HA 4.171 4.171 4.530 -0.359 RESID 4 (E): CA 54.441 54.441 55.897 -1.456 RESID 4 (E): CB 27.585 27.585 31.940 -4.355 RESID 4 (E): H 8.415 8.415 8.117 0.298 RESID 5 (G): N 110.434 110.434 107.925 2.509 RESID 5 (G): CA 42.610 42.610 45.312 -2.702 RESID 5 (G): H 8.488 8.488 8.174 0.314 RESID 6 (E): N 121.376 121.376 121.167 0.209 RESID 6 (E): HA 4.560 4.560 4.538 0.022 RESID 6 (E): CA 51.629 51.629 53.143 -1.514 RESID 6 (E): CB 26.998 26.998 29.918 -2.920 RESID 6 (E): H 7.954 7.954 8.310 -0.356 RESID 7 (P): HA 4.464 4.464 4.407 0.057 RESID 7 (P): CA 60.517 60.517 62.297 -1.780 RESID 7 (P): CB 29.486 29.486 30.465 -0.979 RESID 8 (V): N 120.493 120.493 121.176 -0.683 RESID 8 (V): HA 4.387 4.387 4.389 -0.002 RESID 8 (V): CA 58.483 58.483 60.026 -1.543 RESID 8 (V): CB 31.177 31.177 36.359 -5.182 RESID 8 (V): H 8.177 8.177 7.476 0.701 RESID 9 (V): N 124.516 124.516 126.989 -2.473 RESID 9 (V): HA 4.024 4.024 4.585 -0.561 RESID 9 (V): CA 60.336 60.336 61.726 -1.390 RESID 9 (V): CB 29.995 29.995 31.657 -1.663 RESID 9 (V): H 8.246 8.246 8.595 -0.349 RESID 10 (G): N 114.968 114.968 116.908 -1.940 RESID 10 (G): CA 42.318 42.318 45.336 -3.018 RESID 10 (G): H 8.595 8.595 7.978 0.617 RESID 11 (M): N 120.532 120.532 118.921 1.611 RESID 11 (M): CA 53.802 53.802 56.783 -2.981 RESID 11 (M): CB 30.698 30.698 31.505 -0.807 RESID 11 (M): H 8.320 8.320 8.387 -0.067 RESID 12 (D): N 120.515 120.515 118.117 2.398 RESID 12 (D): HA 4.637 4.637 4.827 -0.190 RESID 12 (D): CB 38.090 38.090 43.849 -5.759 RESID 12 (D): H 8.261 8.261 7.938 0.323 RESID 13 (K): N 123.685 123.685 118.463 5.222 RESID 13 (K): HA 4.623 4.623 4.802 -0.179 RESID 13 (K): CA 50.898 50.898 56.535 -5.637 RESID 13 (K): CB 30.003 30.003 34.047 -4.044 RESID 13 (K): H 8.579 8.579 8.576 0.003 RESID 14 (S): N 115.048 115.048 115.900 -0.852 RESID 14 (S): HA 4.447 4.447 4.557 -0.110 RESID 14 (S): CA 56.917 56.917 59.842 -2.925 RESID 14 (S): CB 61.536 61.536 63.802 -2.266 RESID 14 (S): H 8.507 8.507 8.862 -0.355 RESID 15 (L): N 119.294 119.294 122.615 -3.321 RESID 15 (L): HA 3.989 3.989 4.248 -0.259 RESID 15 (L): CA 53.219 53.219 54.617 -1.398 RESID 15 (L): CB 39.813 39.813 38.483 1.331 RESID 15 (L): H 6.908 6.908 8.241 -1.333 RESID 16 (F): N 117.103 117.103 121.226 -4.123 RESID 16 (F): HA 4.397 4.397 4.654 -0.257 RESID 16 (F): CA 56.719 56.719 58.784 -2.065 RESID 16 (F): CB 37.917 37.917 39.993 -2.076 RESID 16 (F): H 7.658 7.658 8.536 -0.878 RESID 17 (A): N 120.694 120.694 123.864 -3.170 RESID 17 (A): HA 3.964 3.964 4.403 -0.439 RESID 17 (A): CA 51.840 51.840 52.963 -1.123 RESID 17 (A): CB 15.004 15.004 16.515 -1.511 RESID 17 (A): H 7.514 7.514 8.107 -0.593 RESID 18 (G): N 110.007 110.007 110.100 -0.093 RESID 18 (G): CA 43.150 43.150 45.906 -2.756 RESID 18 (G): H 8.204 8.204 8.454 -0.250 RESID 19 (N): N 119.323 119.323 121.751 -2.428 RESID 19 (N): HA 4.733 4.733 4.793 -0.060 RESID 19 (N): CB 36.020 36.020 38.612 -2.592 RESID 19 (N): H 8.124 8.124 7.916 0.208 RESID 20 (T): N 116.844 116.844 115.283 1.561 RESID 20 (T): HA 4.243 4.243 4.145 0.098 RESID 20 (T): CA 60.224 60.224 63.796 -3.572 RESID 20 (T): CB 66.167 66.167 69.001 -2.834 RESID 20 (T): H 8.400 8.400 8.183 0.217 RESID 21 (V): N 117.661 117.661 118.147 -0.486 RESID 21 (V): HA 4.161 4.161 4.295 -0.134 RESID 21 (V): CA 59.739 59.739 61.296 -1.557 RESID 21 (V): CB 31.224 31.224 31.536 -0.312 RESID 21 (V): H 8.412 8.412 7.528 0.884 RESID 22 (I): N 120.465 120.465 122.670 -2.205 RESID 22 (I): HA 3.873 3.873 4.374 -0.501 RESID 22 (I): CA 59.860 59.860 59.515 0.345 RESID 22 (I): CB 37.052 37.052 37.813 -0.761 RESID 22 (I): H 7.300 7.300 7.833 -0.533 RESID 23 (R): N 122.168 122.168 125.704 -3.536 RESID 23 (R): HA 4.940 4.940 4.320 0.620 RESID 23 (R): CA 54.175 54.175 58.267 -4.092 RESID 23 (R): CB 30.921 30.921 30.808 0.113 RESID 23 (R): H 8.328 8.328 8.343 -0.015 RESID 24 (E): N 117.968 117.968 116.003 1.965 RESID 24 (E): HA 5.100 5.100 4.765 0.335 RESID 24 (E): CA 51.948 51.948 55.219 -3.271 RESID 24 (E): CB 30.737 30.737 33.806 -3.069 RESID 24 (E): H 7.474 7.474 7.749 -0.275 RESID 25 (I): N 121.135 121.135 125.616 -4.481 RESID 25 (I): HA 4.205 4.205 4.463 -0.258 RESID 25 (I): CA 57.149 57.149 60.041 -2.892 RESID 25 (I): CB 39.882 39.882 40.403 -0.521 RESID 25 (I): H 7.591 7.591 8.265 -0.674 RESID 26 (T): N 122.935 122.935 124.021 -1.086 RESID 26 (T): HA 4.999 4.999 4.570 0.429 RESID 26 (T): CA 59.185 59.185 63.336 -4.151 RESID 26 (T): CB 67.259 67.259 69.380 -2.121 RESID 26 (T): H 8.243 8.243 8.649 -0.406 RESID 27 (V): N 124.220 124.220 122.977 1.243 RESID 27 (V): HA 4.421 4.421 4.520 -0.099 RESID 27 (V): CA 58.144 58.144 60.272 -2.128 RESID 27 (V): CB 30.727 30.727 35.479 -4.752 RESID 27 (V): H 9.216 9.216 8.812 0.404 RESID 28 (Q): N 129.280 129.280 123.242 6.038 RESID 28 (Q): HA 4.702 4.702 5.386 -0.684 RESID 28 (Q): CB 25.480 25.480 30.114 -4.634 RESID 28 (Q): H 8.782 8.782 8.663 0.119 RESID 29 (P): HA 3.457 3.457 3.124 0.333 RESID 29 (P): CA 60.712 60.712 62.544 -1.832 RESID 29 (P): CB 30.122 30.122 32.119 -1.997 RESID 30 (N): N 113.396 113.396 114.431 -1.035 RESID 30 (N): HA 4.329 4.329 4.154 0.175 RESID 30 (N): CA 51.999 51.999 54.956 -2.957 RESID 30 (N): CB 34.627 34.627 37.399 -2.772 RESID 30 (N): H 8.199 8.199 8.491 -0.292 RESID 31 (I): N 115.907 115.907 120.176 -4.269 RESID 31 (I): HA 4.395 4.395 4.259 0.136 RESID 31 (I): CA 57.434 57.434 59.348 -1.914 RESID 31 (I): CB 36.859 36.859 37.133 -0.274 RESID 31 (I): H 8.201 8.201 7.785 0.416 RESID 32 (G): N 111.217 111.217 111.519 -0.302 RESID 32 (G): CA 41.729 41.729 44.136 -2.406 RESID 32 (G): H 7.998 7.998 7.549 0.449 RESID 33 (L): N 120.007 120.007 122.011 -2.004 RESID 33 (L): HA 3.880 3.880 4.670 -0.790 RESID 33 (L): CA 53.595 53.595 53.548 0.047 RESID 33 (L): CB 40.528 40.528 42.369 -1.841 RESID 33 (L): H 7.820 7.820 8.228 -0.408 RESID 34 (L): N 128.106 128.106 129.456 -1.350 RESID 34 (L): HA 4.485 4.485 4.258 0.227 RESID 34 (L): CA 51.078 51.078 54.773 -3.696 RESID 34 (L): CB 37.447 37.447 39.327 -1.880 RESID 34 (L): H 8.551 8.551 8.731 -0.180 RESID 35 (Y): N 121.473 121.473 122.320 -0.847 RESID 35 (Y): HA 4.240 4.240 4.342 -0.102 RESID 35 (Y): CA 53.814 53.814 56.200 -2.386 RESID 35 (Y): CB 36.868 36.868 38.546 -1.678 RESID 35 (Y): H 6.363 6.363 7.998 -1.635 RESID 36 (D): N 119.590 119.590 116.641 2.949 RESID 36 (D): HA 3.980 3.980 4.248 -0.268 RESID 36 (D): CA 52.760 52.760 54.047 -1.287 RESID 36 (D): CB 37.119 37.119 41.569 -4.450 RESID 36 (D): H 8.573 8.573 8.022 0.551 RESID 37 (G): N 108.636 108.636 108.754 -0.118 RESID 37 (G): CA 44.335 44.335 45.967 -1.632 RESID 37 (G): H 7.903 7.903 8.601 -0.698 RESID 38 (M): N 120.339 120.339 118.328 2.011 RESID 38 (M): HA 3.631 3.631 3.856 -0.225 RESID 38 (M): CA 56.101 56.101 58.706 -2.605 RESID 38 (M): CB 29.166 29.166 32.210 -3.044 RESID 38 (M): H 7.873 7.873 7.339 0.534 RESID 39 (F): N 115.430 115.430 112.821 2.609 RESID 39 (F): HA 4.908 4.908 4.821 0.087 RESID 39 (F): CA 52.898 52.898 55.381 -2.483 RESID 39 (F): CB 36.647 36.647 38.809 -2.162 RESID 39 (F): H 8.504 8.504 7.731 0.773 RESID 40 (S): N 113.647 113.647 117.461 -3.814 RESID 40 (S): HA 4.238 4.238 4.211 0.027 RESID 40 (S): CA 56.954 56.954 60.114 -3.160 RESID 40 (S): CB 60.458 60.458 63.026 -2.568 RESID 40 (S): H 7.264 7.264 7.682 -0.418 RESID 41 (G): N 115.225 115.225 111.638 3.587 RESID 41 (G): CA 42.941 42.941 45.362 -2.421 RESID 41 (G): H 9.110 9.110 8.506 0.604 RESID 42 (C): N 120.385 120.385 120.418 -0.033 RESID 42 (C): HA 4.761 4.761 4.547 0.214 RESID 42 (C): CB 23.867 23.867 25.203 -1.337 RESID 42 (C): H 7.929 7.929 7.961 -0.032 RESID 43 (T): N 113.920 113.920 115.521 -1.601 RESID 43 (T): HA 3.863 3.863 4.122 -0.259 RESID 43 (T): CA 61.663 61.663 63.934 -2.271 RESID 43 (T): CB 66.027 66.027 68.629 -2.602 RESID 43 (T): H 7.495 7.495 8.675 -1.180 RESID 44 (A): N 123.479 123.479 124.777 -1.298 RESID 44 (A): HA 4.477 4.477 4.560 -0.083 RESID 44 (A): CA 48.198 48.198 51.272 -3.074 RESID 44 (A): CB 17.096 17.096 20.124 -3.028 RESID 44 (A): H 8.551 8.551 7.874 0.677 RESID 45 (L): N 121.070 121.070 122.760 -1.690 RESID 45 (L): HA 3.981 3.981 4.949 -0.968 RESID 45 (L): CA 53.838 53.838 54.598 -0.760 RESID 45 (L): CB 40.243 40.243 44.137 -3.894 RESID 45 (L): H 6.819 6.819 7.703 -0.884 RESID 46 (E): N 128.627 128.627 125.487 3.140 RESID 46 (E): HA 4.511 4.511 4.739 -0.228 RESID 46 (E): CA 54.357 54.357 55.674 -1.317 RESID 46 (E): CB 29.883 29.883 31.359 -1.476 RESID 46 (E): H 9.401 9.401 8.035 1.366 RESID 47 (K): N 116.297 116.297 118.282 -1.985 RESID 47 (K): HA 5.128 5.128 4.681 0.447 RESID 47 (K): CA 52.808 52.808 55.478 -2.670 RESID 47 (K): CB 35.325 35.325 36.650 -1.325 RESID 47 (K): H 7.171 7.171 7.738 -0.567 RESID 48 (L): N 125.474 125.474 122.693 2.781 RESID 48 (L): HA 4.403 4.403 4.939 -0.536 RESID 48 (L): CA 50.489 50.489 54.233 -3.744 RESID 48 (L): CB 41.991 41.991 46.303 -4.312 RESID 48 (L): H 8.715 8.715 8.179 0.536 RESID 49 (I): N 127.246 127.246 123.978 3.268 RESID 49 (I): HA 4.145 4.145 4.757 -0.612 RESID 49 (I): CA 58.314 58.314 59.878 -1.564 RESID 49 (I): CB 36.125 36.125 41.874 -5.749 RESID 49 (I): H 9.131 9.131 8.866 0.265 RESID 50 (L): N 128.685 128.685 125.303 3.382 RESID 50 (L): HA 4.417 4.417 5.106 -0.689 RESID 50 (L): CA 50.414 50.414 53.789 -3.375 RESID 50 (L): CB 36.390 36.390 43.094 -6.704 RESID 50 (L): H 8.553 8.553 8.343 0.210 RESID 51 (T): N 109.751 109.751 113.449 -3.698 RESID 51 (T): HA 3.935 3.935 4.468 -0.533 RESID 51 (T): CA 60.194 60.194 61.535 -1.341 RESID 51 (T): CB 66.107 66.107 68.573 -2.466 RESID 51 (T): H 6.964 6.964 8.864 -1.900 RESID 52 (G): N 108.656 108.656 109.962 -1.306 RESID 52 (G): CA 42.432 42.432 44.151 -1.720 RESID 52 (G): H 8.409 8.409 7.315 1.094 RESID 53 (E): N 119.733 119.733 117.529 2.204 RESID 53 (E): HA 4.061 4.061 4.527 -0.466 RESID 53 (E): CA 54.296 54.296 56.358 -2.062 RESID 53 (E): CB 27.425 27.425 30.700 -3.275 RESID 53 (E): H 8.741 8.741 8.786 -0.045 RESID 54 (D): N 118.231 118.231 115.814 2.417 RESID 54 (D): HA 5.035 5.035 4.897 0.138 RESID 54 (D): CA 46.882 46.882 51.293 -4.411 RESID 54 (D): CB 39.822 39.822 43.184 -3.362 RESID 54 (D): H 8.309 8.309 7.762 0.547 RESID 55 (P): HA 3.920 3.920 3.435 0.485 RESID 55 (P): CA 61.140 61.140 63.999 -2.859 RESID 55 (P): CB 30.606 30.606 31.940 -1.334 RESID 56 (S): N 108.966 108.966 114.824 -5.858 RESID 56 (S): HA 4.494 4.494 4.299 0.195 RESID 56 (S): CA 57.752 57.752 61.129 -3.377 RESID 56 (S): CB 60.574 60.574 63.102 -2.528 RESID 56 (S): H 7.998 7.998 8.108 -0.110 RESID 57 (A): N 123.346 123.346 121.819 1.527 RESID 57 (A): HA 4.197 4.197 4.372 -0.175 RESID 57 (A): CA 49.452 49.452 52.818 -3.366 RESID 57 (A): CB 17.341 17.341 19.425 -2.084 RESID 57 (A): H 7.770 7.770 7.677 0.093 RESID 58 (Y): N 118.640 118.640 116.714 1.926 RESID 58 (Y): HA 4.844 4.844 4.875 -0.031 RESID 58 (Y): CA 54.841 54.841 57.631 -2.790 RESID 58 (Y): CB 39.626 39.626 42.579 -2.953 RESID 58 (Y): H 7.878 7.878 7.797 0.081 RESID 59 (S): N 118.841 118.841 117.530 1.311 RESID 59 (S): HA 4.584 4.584 4.715 -0.131 RESID 59 (S): CA 54.332 54.332 57.603 -3.272 RESID 59 (S): CB 62.866 62.866 65.754 -2.888 RESID 59 (S): H 9.289 9.289 9.255 0.034 RESID 60 (A): N 125.034 125.034 126.192 -1.158 RESID 60 (A): HA 4.726 4.726 4.773 -0.047 RESID 60 (A): CB 20.233 20.233 20.213 0.020 RESID 60 (A): H 7.473 7.473 8.307 -0.834 RESID 61 (G): N 109.267 109.267 108.533 0.734 RESID 61 (G): CA 41.504 41.504 47.194 -5.690 RESID 61 (G): H 9.368 9.368 7.980 1.388 RESID 62 (D): N 121.898 121.898 120.336 1.562 RESID 62 (D): HA 4.673 4.673 4.787 -0.114 RESID 62 (D): CB 38.468 38.468 41.124 -2.656 RESID 62 (D): H 9.236 9.236 8.558 0.678 RESID 63 (G): N 111.438 111.438 109.036 2.402 RESID 63 (G): CA 43.099 43.099 45.184 -2.085 RESID 63 (G): H 8.774 8.774 8.084 0.690 RESID 64 (L): N 125.900 125.900 121.445 4.455 RESID 64 (L): HA 4.169 4.169 4.273 -0.104 RESID 64 (L): CA 56.103 56.103 57.283 -1.180 RESID 64 (L): CB 40.431 40.431 42.148 -1.717 RESID 64 (L): H 7.483 7.483 7.413 0.070 RESID 65 (R): N 111.696 111.696 113.199 -1.503 RESID 65 (R): HA 4.057 4.057 4.731 -0.674 RESID 65 (R): CA 51.787 51.787 53.808 -2.021 RESID 65 (R): CB 26.474 26.474 29.356 -2.882 RESID 65 (R): H 8.071 8.071 7.895 0.176 RESID 66 (D): N 120.559 120.559 122.890 -2.331 RESID 66 (D): HA 4.121 4.121 4.369 -0.248 RESID 66 (D): CA 53.462 53.462 56.846 -3.385 RESID 66 (D): CB 37.557 37.557 42.157 -4.600 RESID 66 (D): H 7.293 7.293 7.897 -0.604 RESID 67 (G): N 110.131 110.131 111.086 -0.955 RESID 67 (G): CA 43.985 43.985 45.707 -1.722 RESID 67 (G): H 8.695 8.695 8.661 0.034 RESID 68 (A): N 123.462 123.462 121.133 2.329 RESID 68 (A): HA 4.385 4.385 4.999 -0.614 RESID 68 (A): CA 49.065 49.065 51.187 -2.122 RESID 68 (A): CB 19.402 19.402 22.452 -3.050 RESID 68 (A): H 8.058 8.058 7.476 0.582 RESID 69 (D): N 116.343 116.343 117.846 -1.503 RESID 69 (D): HA 4.524 4.524 4.622 -0.098 RESID 69 (D): CA 51.240 51.240 54.417 -3.177 RESID 69 (D): CB 39.076 39.076 42.596 -3.520 RESID 69 (D): H 8.721 8.721 8.558 0.163 RESID 70 (F): N 113.658 113.658 119.700 -6.042 RESID 70 (F): HA 4.648 4.648 4.989 -0.341 RESID 70 (F): CA 52.114 52.114 55.972 -3.858 RESID 70 (F): CB 38.375 38.375 41.080 -2.705 RESID 70 (F): H 5.865 5.865 7.191 -1.326 RESID 71 (L): N 119.766 119.766 120.949 -1.183 RESID 71 (L): HA 4.915 4.915 4.817 0.098 RESID 71 (L): CA 50.797 50.797 54.435 -3.638 RESID 71 (L): CB 41.482 41.482 43.816 -2.334 RESID 71 (L): H 7.964 7.964 8.546 -0.582 RESID 72 (I): N 123.675 123.675 120.188 3.487 RESID 72 (I): HA 4.728 4.728 4.442 0.286 RESID 72 (I): CB 36.921 36.921 38.582 -1.661 RESID 72 (I): H 9.073 9.073 8.947 0.126 RESID 73 (C): N 125.409 125.409 128.236 -2.827 RESID 73 (C): HA 5.534 5.534 4.967 0.567 RESID 73 (C): CA 54.056 54.056 59.857 -5.801 RESID 73 (C): CB 27.753 27.753 27.392 0.360 RESID 73 (C): H 9.060 9.060 8.935 0.125 RESID 74 (V): N 114.408 114.408 119.371 -4.963 RESID 74 (V): HA 4.951 4.951 4.702 0.249 RESID 74 (V): CA 54.229 54.229 57.563 -3.334 RESID 74 (V): CB 29.675 29.675 34.022 -4.347 RESID 74 (V): H 7.938 7.938 8.871 -0.933 RESID 75 (P): HA 4.283 4.283 4.544 -0.261 RESID 75 (P): CA 60.889 60.889 62.358 -1.469 RESID 75 (P): CB 29.499 29.499 32.121 -2.622 RESID 76 (E): N 126.159 126.159 123.180 2.979 RESID 76 (E): HA 3.664 3.664 3.896 -0.232 RESID 76 (E): CA 58.112 58.112 59.542 -1.430 RESID 76 (E): CB 26.894 26.894 29.116 -2.222 RESID 76 (E): H 9.130 9.130 8.844 0.286 RESID 77 (E): N 117.145 117.145 119.015 -1.870 RESID 77 (E): HA 4.100 4.100 4.196 -0.096 RESID 77 (E): CA 55.734 55.734 57.252 -1.518 RESID 77 (E): CB 26.315 26.315 29.263 -2.948 RESID 77 (E): H 9.350 9.350 8.745 0.605 RESID 78 (A): N 120.398 120.398 120.681 -0.283 RESID 78 (A): HA 4.699 4.699 4.545 0.154 RESID 78 (A): CB 18.962 18.962 19.334 -0.372 RESID 78 (A): H 8.044 8.044 7.950 0.094 RESID 79 (L): N 122.497 122.497 121.621 0.876 RESID 79 (L): HA 3.710 3.710 3.894 -0.184 RESID 79 (L): CA 56.837 56.837 58.241 -1.404 RESID 79 (L): CB 40.952 40.952 41.642 -0.690 RESID 79 (L): H 7.331 7.331 7.799 -0.468 RESID 80 (D): N 116.432 116.432 118.314 -1.882 RESID 80 (D): HA 4.357 4.357 4.344 0.013 RESID 80 (D): CA 54.751 54.751 57.401 -2.650 RESID 80 (D): CB 38.534 38.534 40.505 -1.971 RESID 80 (D): H 8.305 8.305 8.498 -0.193 RESID 81 (R): N 119.433 119.433 119.528 -0.095 RESID 81 (R): HA 3.894 3.894 4.027 -0.133 RESID 81 (R): CA 56.473 56.473 59.505 -3.033 RESID 81 (R): CB 27.481 27.481 30.215 -2.734 RESID 81 (R): H 7.638 7.638 8.174 -0.536 RESID 82 (Y): N 116.397 116.397 116.594 -0.197 RESID 82 (Y): HA 3.830 3.830 4.311 -0.481 RESID 82 (Y): CA 61.170 61.170 61.295 -0.125 RESID 82 (Y): CB 37.031 37.031 38.174 -1.143 RESID 82 (Y): H 8.198 8.198 8.343 -0.145 RESID 83 (R): N 113.114 113.114 117.857 -4.743 RESID 83 (R): HA 3.728 3.728 4.212 -0.484 RESID 83 (R): CA 58.115 58.115 58.953 -0.838 RESID 83 (R): CB 28.107 28.107 30.230 -2.123 RESID 83 (R): H 8.151 8.151 7.926 0.225 RESID 84 (R): N 111.791 111.791 116.564 -4.773 RESID 84 (R): HA 4.386 4.386 4.445 -0.059 RESID 84 (R): CA 52.335 52.335 56.238 -3.903 RESID 84 (R): CB 27.987 27.987 30.241 -2.254 RESID 84 (R): H 7.571 7.571 7.762 -0.191 RESID 85 (D): N 123.157 123.157 120.252 2.905 RESID 85 (D): HA 4.373 4.373 4.636 -0.263 RESID 85 (D): CA 52.852 52.852 54.063 -1.211 RESID 85 (D): CB 42.482 42.482 42.011 0.471 RESID 85 (D): H 7.200 7.200 7.483 -0.283 RESID 86 (Y): N 123.389 123.389 124.221 -0.832 RESID 86 (Y): HA 4.092 4.092 4.619 -0.527 RESID 86 (Y): CA 58.674 58.674 57.544 1.130 RESID 86 (Y): CB 35.801 35.801 37.605 -1.804 RESID 86 (Y): H 8.440 8.440 9.045 -0.605 RESID 87 (F): N 117.092 117.092 119.735 -2.643 RESID 87 (F): HA 4.378 4.378 4.721 -0.343 RESID 87 (F): CA 57.433 57.433 58.859 -1.426 RESID 87 (F): CB 37.442 37.442 39.955 -2.513 RESID 87 (F): H 7.931 7.931 8.186 -0.255 RESID 88 (W): N 121.396 121.396 120.804 0.592 RESID 88 (W): HA 3.798 3.798 4.464 -0.666 RESID 88 (W): CA 59.544 59.544 61.237 -1.693 RESID 88 (W): CB 26.293 26.293 29.457 -3.164 RESID 88 (W): H 9.757 9.757 9.585 0.172 RESID 89 (Q): N 117.760 117.760 120.214 -2.454 RESID 89 (Q): HA 4.393 4.393 3.970 0.423 RESID 89 (Q): CA 55.882 55.882 59.398 -3.516 RESID 89 (Q): CB 30.198 30.198 28.121 2.077 RESID 89 (Q): H 8.490 8.490 8.271 0.219 RESID 90 (T): N 118.285 118.285 113.628 4.657 RESID 90 (T): HA 3.686 3.686 4.029 -0.343 RESID 90 (T): CA 62.770 62.770 64.730 -1.960 RESID 90 (T): CB 66.664 66.664 68.654 -1.990 RESID 90 (T): H 7.932 7.932 8.188 -0.256 RESID 91 (Y): N 118.448 118.448 118.276 0.172 RESID 91 (Y): HA 4.975 4.975 5.057 -0.082 RESID 91 (Y): CA 55.511 55.511 57.649 -2.138 RESID 91 (Y): CB 37.126 37.126 38.953 -1.827 RESID 91 (Y): H 8.009 8.009 7.722 0.287 RESID 92 (A): N 122.351 122.351 122.874 -0.523 RESID 92 (A): HA 3.843 3.843 4.232 -0.389 RESID 92 (A): CA 54.108 54.108 53.375 0.733 RESID 92 (A): CB 16.505 16.505 18.703 -2.198 RESID 92 (A): H 7.665 7.665 7.843 -0.178 RESID 93 (A): N 117.548 117.548 119.573 -2.025 RESID 93 (A): HA 3.702 3.702 3.995 -0.293 RESID 93 (A): CA 51.371 51.371 52.977 -1.606 RESID 93 (A): CB 14.292 14.292 18.452 -4.160 RESID 93 (A): H 8.275 8.275 8.209 0.066 RESID 94 (W): N 115.303 115.303 115.558 -0.255 RESID 94 (W): HA 4.669 4.669 4.880 -0.211 RESID 94 (W): CB 26.912 26.912 31.165 -4.253 RESID 94 (W): H 8.203 8.203 8.051 0.152 RESID 95 (I): N 120.680 120.680 121.169 -0.489 RESID 95 (I): HA 5.325 5.325 4.263 1.062 RESID 95 (I): CA 57.930 57.930 63.047 -5.117 RESID 95 (I): CB 36.508 36.508 38.261 -1.753 RESID 95 (I): H 7.153 7.153 7.706 -0.553 RESID 96 (Q): N 128.223 128.223 124.102 4.121 RESID 96 (Q): HA 4.691 4.691 4.816 -0.125 RESID 96 (Q): CB 28.885 28.885 29.727 -0.842 RESID 96 (Q): H 9.189 9.189 8.865 0.324 RESID 97 (P): HA 4.833 4.833 4.841 -0.008 RESID 97 (P): CA 59.122 59.122 62.758 -3.636 RESID 97 (P): CB 29.515 29.515 32.569 -3.054 RESID 98 (M): N 120.815 120.815 120.759 0.056 RESID 98 (M): HA 4.116 4.116 4.322 -0.206 RESID 98 (M): CA 52.944 52.944 56.208 -3.264 RESID 98 (M): CB 30.981 30.981 33.148 -2.167 RESID 98 (M): H 8.551 8.551 8.118 0.433 RESID 99 (E): N 124.677 124.677 118.886 5.791 RESID 99 (E): HA 4.220 4.220 4.553 -0.333 RESID 99 (E): CA 53.952 53.952 55.604 -1.652 RESID 99 (E): CB 27.803 27.803 31.702 -3.899 RESID 99 (E): H 8.532 8.532 8.289 0.243 N HA C CA CB H RESID 3 (H): ----- -0.286 ----- -3.203 -3.855 ----- RESID 4 (E): 1.683 -0.359 ----- -1.456 -4.355 0.298 RESID 5 (G): 2.509 ----- ----- -2.702 ----- 0.314 RESID 6 (E): 0.209 0.022 ----- -1.514 -2.920 -0.356 RESID 7 (P): ----- 0.057 ----- -1.780 -0.979 ----- RESID 8 (V): -0.683 -0.002 ----- -1.543 -5.182 0.701 RESID 9 (V): -2.473 -0.561 ----- -1.390 -1.663 -0.349 RESID 10 (G): -1.940 ----- ----- -3.018 ----- 0.617 RESID 11 (M): 1.611 ----- ----- -2.981 -0.807 -0.067 RESID 12 (D): 2.398 -0.190 ----- ----- -5.759 0.323 RESID 13 (K): 5.222 -0.179 ----- -5.637 -4.044 0.003 RESID 14 (S): -0.852 -0.110 ----- -2.925 -2.266 -0.355 RESID 15 (L): -3.321 -0.259 ----- -1.398 1.331 -1.333 RESID 16 (F): -4.123 -0.257 ----- -2.065 -2.076 -0.878 RESID 17 (A): -3.170 -0.439 ----- -1.123 -1.511 -0.593 RESID 18 (G): -0.093 ----- ----- -2.756 ----- -0.250 RESID 19 (N): -2.428 -0.060 ----- ----- -2.592 0.208 RESID 20 (T): 1.561 0.098 ----- -3.572 -2.834 0.217 RESID 21 (V): -0.486 -0.134 ----- -1.557 -0.312 0.884 RESID 22 (I): -2.205 -0.501 ----- 0.345 -0.761 -0.533 RESID 23 (R): -3.536 0.620 ----- -4.092 0.113 -0.015 RESID 24 (E): 1.965 0.335 ----- -3.271 -3.069 -0.275 RESID 25 (I): -4.481 -0.258 ----- -2.892 -0.521 -0.674 RESID 26 (T): -1.086 0.429 ----- -4.151 -2.121 -0.406 RESID 27 (V): 1.243 -0.099 ----- -2.128 -4.752 0.404 RESID 28 (Q): 6.038 -0.684 ----- ----- -4.634 0.119 RESID 29 (P): ----- 0.333 ----- -1.832 -1.997 ----- RESID 30 (N): -1.035 0.175 ----- -2.957 -2.772 -0.292 RESID 31 (I): -4.269 0.136 ----- -1.914 -0.274 0.416 RESID 32 (G): -0.302 ----- ----- -2.406 ----- 0.449 RESID 33 (L): -2.004 -0.790 ----- 0.047 -1.841 -0.408 RESID 34 (L): -1.350 0.227 ----- -3.696 -1.880 -0.180 RESID 35 (Y): -0.847 -0.102 ----- -2.386 -1.678 -1.635 RESID 36 (D): 2.949 -0.268 ----- -1.287 -4.450 0.551 RESID 37 (G): -0.118 ----- ----- -1.632 ----- -0.698 RESID 38 (M): 2.011 -0.225 ----- -2.605 -3.044 0.534 RESID 39 (F): 2.609 0.087 ----- -2.483 -2.162 0.773 RESID 40 (S): -3.814 0.027 ----- -3.160 -2.568 -0.418 RESID 41 (G): 3.587 ----- ----- -2.421 ----- 0.604 RESID 42 (C): -0.033 0.214 ----- ----- -1.337 -0.032 RESID 43 (T): -1.601 -0.259 ----- -2.271 -2.602 -1.180 RESID 44 (A): -1.298 -0.083 ----- -3.074 -3.028 0.677 RESID 45 (L): -1.690 -0.968 ----- -0.760 -3.894 -0.884 RESID 46 (E): 3.140 -0.228 ----- -1.317 -1.476 1.366 RESID 47 (K): -1.985 0.447 ----- -2.670 -1.325 -0.567 RESID 48 (L): 2.781 -0.536 ----- -3.744 -4.312 0.536 RESID 49 (I): 3.268 -0.612 ----- -1.564 -5.749 0.265 RESID 50 (L): 3.382 -0.689 ----- -3.375 -6.704 0.210 RESID 51 (T): -3.698 -0.533 ----- -1.341 -2.466 -1.900 RESID 52 (G): -1.306 ----- ----- -1.720 ----- 1.094 RESID 53 (E): 2.204 -0.466 ----- -2.062 -3.275 -0.045 RESID 54 (D): 2.417 0.138 ----- -4.411 -3.362 0.547 RESID 55 (P): ----- 0.485 ----- -2.859 -1.334 ----- RESID 56 (S): -5.858 0.195 ----- -3.377 -2.528 -0.110 RESID 57 (A): 1.527 -0.175 ----- -3.366 -2.084 0.093 RESID 58 (Y): 1.926 -0.031 ----- -2.790 -2.953 0.081 RESID 59 (S): 1.311 -0.131 ----- -3.272 -2.888 0.034 RESID 60 (A): -1.158 -0.047 ----- ----- 0.020 -0.834 RESID 61 (G): 0.734 ----- ----- -5.690 ----- 1.388 RESID 62 (D): 1.562 -0.114 ----- ----- -2.656 0.678 RESID 63 (G): 2.402 ----- ----- -2.085 ----- 0.690 RESID 64 (L): 4.455 -0.104 ----- -1.180 -1.717 0.070 RESID 65 (R): -1.503 -0.674 ----- -2.021 -2.882 0.176 RESID 66 (D): -2.331 -0.248 ----- -3.385 -4.600 -0.604 RESID 67 (G): -0.955 ----- ----- -1.722 ----- 0.034 RESID 68 (A): 2.329 -0.614 ----- -2.122 -3.050 0.582 RESID 69 (D): -1.503 -0.098 ----- -3.177 -3.520 0.163 RESID 70 (F): -6.042 -0.341 ----- -3.858 -2.705 -1.326 RESID 71 (L): -1.183 0.098 ----- -3.638 -2.334 -0.582 RESID 72 (I): 3.487 0.286 ----- ----- -1.661 0.126 RESID 73 (C): -2.827 0.567 ----- -5.801 0.360 0.125 RESID 74 (V): -4.963 0.249 ----- -3.334 -4.347 -0.933 RESID 75 (P): ----- -0.261 ----- -1.469 -2.622 ----- RESID 76 (E): 2.979 -0.232 ----- -1.430 -2.222 0.286 RESID 77 (E): -1.870 -0.096 ----- -1.518 -2.948 0.605 RESID 78 (A): -0.283 0.154 ----- ----- -0.372 0.094 RESID 79 (L): 0.876 -0.184 ----- -1.404 -0.690 -0.468 RESID 80 (D): -1.882 0.013 ----- -2.650 -1.971 -0.193 RESID 81 (R): -0.095 -0.133 ----- -3.033 -2.734 -0.536 RESID 82 (Y): -0.197 -0.481 ----- -0.125 -1.143 -0.145 RESID 83 (R): -4.743 -0.484 ----- -0.838 -2.123 0.225 RESID 84 (R): -4.773 -0.059 ----- -3.903 -2.254 -0.191 RESID 85 (D): 2.905 -0.263 ----- -1.211 0.471 -0.283 RESID 86 (Y): -0.832 -0.527 ----- 1.130 -1.804 -0.605 RESID 87 (F): -2.643 -0.343 ----- -1.426 -2.513 -0.255 RESID 88 (W): 0.592 -0.666 ----- -1.693 -3.164 0.172 RESID 89 (Q): -2.454 0.423 ----- -3.516 2.077 0.219 RESID 90 (T): 4.657 -0.343 ----- -1.960 -1.990 -0.256 RESID 91 (Y): 0.172 -0.082 ----- -2.138 -1.827 0.287 RESID 92 (A): -0.523 -0.389 ----- 0.733 -2.198 -0.178 RESID 93 (A): -2.025 -0.293 ----- -1.606 -4.160 0.066 RESID 94 (W): -0.255 -0.211 ----- ----- -4.253 0.152 RESID 95 (I): -0.489 1.062 ----- -5.117 -1.753 -0.553 RESID 96 (Q): 4.121 -0.125 ----- ----- -0.842 0.324 RESID 97 (P): ----- -0.008 ----- -3.636 -3.054 ----- RESID 98 (M): 0.056 -0.206 ----- -3.264 -2.167 0.433 RESID 99 (E): 5.791 -0.333 ----- -1.652 -3.899 0.243 DATA CS_STAT_INFO N RMS: 2.704 ppm Count: 91 Average Difference: 0.142 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 87 Average Difference: 0.141 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.721 ppm Count: 88 Average Difference: 2.398 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 2.871 ppm Count: 88 Average Difference: 2.421 +/- 1.551 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 91 Average Difference: 0.032 +/- 0.598 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.587 -0.214 RESID 2 (S): CA 55.756 55.756 58.724 -2.969 RESID 2 (S): CB 61.143 61.143 63.604 -2.461 RESID 3 (H): HA 4.613 4.613 4.823 -0.210 RESID 3 (H): CA 52.991 52.991 56.263 -3.272 RESID 3 (H): CB 26.607 26.607 30.761 -4.154 RESID 4 (E): N 122.124 122.124 119.883 2.241 RESID 4 (E): HA 4.171 4.171 4.806 -0.635 RESID 4 (E): CA 54.441 54.441 55.246 -0.805 RESID 4 (E): CB 27.585 27.585 33.127 -5.542 RESID 4 (E): H 8.415 8.415 8.529 -0.114 RESID 5 (G): N 110.434 110.434 109.543 0.891 RESID 5 (G): CA 42.610 42.610 44.671 -2.061 RESID 5 (G): H 8.488 8.488 8.335 0.153 RESID 6 (E): N 121.376 121.376 120.547 0.829 RESID 6 (E): HA 4.560 4.560 4.458 0.102 RESID 6 (E): CA 51.629 51.629 54.740 -3.111 RESID 6 (E): CB 26.998 26.998 30.104 -3.106 RESID 6 (E): H 7.954 7.954 8.104 -0.150 RESID 7 (P): HA 4.464 4.464 4.520 -0.056 RESID 7 (P): CA 60.517 60.517 62.361 -1.844 RESID 7 (P): CB 29.486 29.486 30.830 -1.344 RESID 8 (V): N 120.493 120.493 119.846 0.647 RESID 8 (V): HA 4.387 4.387 4.317 0.070 RESID 8 (V): CA 58.483 58.483 59.125 -0.642 RESID 8 (V): CB 31.177 31.177 35.753 -4.576 RESID 8 (V): H 8.177 8.177 7.796 0.381 RESID 9 (V): N 124.516 124.516 124.589 -0.073 RESID 9 (V): HA 4.024 4.024 4.370 -0.346 RESID 9 (V): CA 60.336 60.336 62.573 -2.237 RESID 9 (V): CB 29.995 29.995 31.459 -1.464 RESID 9 (V): H 8.246 8.246 8.709 -0.463 RESID 10 (G): N 114.968 114.968 115.009 -0.041 RESID 10 (G): CA 42.318 42.318 45.245 -2.927 RESID 10 (G): H 8.595 8.595 7.940 0.655 RESID 11 (M): N 120.532 120.532 121.021 -0.489 RESID 11 (M): CA 53.802 53.802 57.365 -3.563 RESID 11 (M): CB 30.698 30.698 31.753 -1.055 RESID 11 (M): H 8.320 8.320 8.818 -0.498 RESID 12 (D): N 120.515 120.515 118.962 1.553 RESID 12 (D): HA 4.637 4.637 4.987 -0.350 RESID 12 (D): CB 38.090 38.090 44.159 -6.069 RESID 12 (D): H 8.261 8.261 7.875 0.386 RESID 13 (K): N 123.685 123.685 121.475 2.210 RESID 13 (K): HA 4.623 4.623 4.868 -0.245 RESID 13 (K): CA 50.898 50.898 55.910 -5.012 RESID 13 (K): CB 30.003 30.003 33.172 -3.169 RESID 13 (K): H 8.579 8.579 8.597 -0.018 RESID 14 (S): N 115.048 115.048 113.830 1.218 RESID 14 (S): HA 4.447 4.447 4.805 -0.358 RESID 14 (S): CA 56.917 56.917 58.801 -1.884 RESID 14 (S): CB 61.536 61.536 65.066 -3.530 RESID 14 (S): H 8.507 8.507 8.560 -0.053 RESID 15 (L): N 119.294 119.294 123.966 -4.672 RESID 15 (L): HA 3.989 3.989 4.716 -0.727 RESID 15 (L): CA 53.219 53.219 54.712 -1.493 RESID 15 (L): CB 39.813 39.813 40.310 -0.497 RESID 15 (L): H 6.908 6.908 8.051 -1.143 RESID 16 (F): N 117.103 117.103 122.346 -5.243 RESID 16 (F): HA 4.397 4.397 4.779 -0.382 RESID 16 (F): CA 56.719 56.719 59.420 -2.701 RESID 16 (F): CB 37.917 37.917 40.218 -2.301 RESID 16 (F): H 7.658 7.658 8.007 -0.349 RESID 17 (A): N 120.694 120.694 122.833 -2.139 RESID 17 (A): HA 3.964 3.964 4.685 -0.721 RESID 17 (A): CA 51.840 51.840 51.956 -0.116 RESID 17 (A): CB 15.004 15.004 17.131 -2.127 RESID 17 (A): H 7.514 7.514 8.763 -1.249 RESID 18 (G): N 110.007 110.007 107.024 2.983 RESID 18 (G): CA 43.150 43.150 45.078 -1.927 RESID 18 (G): H 8.204 8.204 8.089 0.115 RESID 19 (N): N 119.323 119.323 121.389 -2.066 RESID 19 (N): HA 4.733 4.733 4.923 -0.190 RESID 19 (N): CB 36.020 36.020 38.642 -2.622 RESID 19 (N): H 8.124 8.124 7.682 0.442 RESID 20 (T): N 116.844 116.844 117.176 -0.332 RESID 20 (T): HA 4.243 4.243 4.233 0.010 RESID 20 (T): CA 60.224 60.224 63.519 -3.295 RESID 20 (T): CB 66.167 66.167 68.843 -2.676 RESID 20 (T): H 8.400 8.400 8.509 -0.109 RESID 21 (V): N 117.661 117.661 118.339 -0.678 RESID 21 (V): HA 4.161 4.161 4.271 -0.110 RESID 21 (V): CA 59.739 59.739 61.205 -1.466 RESID 21 (V): CB 31.224 31.224 32.722 -1.498 RESID 21 (V): H 8.412 8.412 7.298 1.114 RESID 22 (I): N 120.465 120.465 122.749 -2.284 RESID 22 (I): HA 3.873 3.873 3.971 -0.098 RESID 22 (I): CA 59.860 59.860 62.191 -2.331 RESID 22 (I): CB 37.052 37.052 38.170 -1.118 RESID 22 (I): H 7.300 7.300 7.376 -0.076 RESID 23 (R): N 122.168 122.168 125.332 -3.164 RESID 23 (R): HA 4.940 4.940 4.585 0.355 RESID 23 (R): CA 54.175 54.175 57.252 -3.077 RESID 23 (R): CB 30.921 30.921 31.274 -0.353 RESID 23 (R): H 8.328 8.328 8.266 0.062 RESID 24 (E): N 117.968 117.968 115.775 2.193 RESID 24 (E): HA 5.100 5.100 4.482 0.618 RESID 24 (E): CA 51.948 51.948 55.963 -4.015 RESID 24 (E): CB 30.737 30.737 33.218 -2.481 RESID 24 (E): H 7.474 7.474 7.762 -0.288 RESID 25 (I): N 121.135 121.135 123.663 -2.528 RESID 25 (I): HA 4.205 4.205 4.417 -0.212 RESID 25 (I): CA 57.149 57.149 60.199 -3.050 RESID 25 (I): CB 39.882 39.882 39.961 -0.079 RESID 25 (I): H 7.591 7.591 7.984 -0.393 RESID 26 (T): N 122.935 122.935 123.917 -0.982 RESID 26 (T): HA 4.999 4.999 4.644 0.355 RESID 26 (T): CA 59.185 59.185 62.478 -3.293 RESID 26 (T): CB 67.259 67.259 69.263 -2.004 RESID 26 (T): H 8.243 8.243 8.519 -0.276 RESID 27 (V): N 124.220 124.220 124.796 -0.576 RESID 27 (V): HA 4.421 4.421 4.513 -0.092 RESID 27 (V): CA 58.144 58.144 60.409 -2.265 RESID 27 (V): CB 30.727 30.727 34.373 -3.647 RESID 27 (V): H 9.216 9.216 9.130 0.086 RESID 28 (Q): N 129.280 129.280 125.351 3.929 RESID 28 (Q): HA 4.702 4.702 5.194 -0.492 RESID 28 (Q): CB 25.480 25.480 28.865 -3.385 RESID 28 (Q): H 8.782 8.782 8.664 0.118 RESID 29 (P): HA 3.457 3.457 3.471 -0.014 RESID 29 (P): CA 60.712 60.712 62.897 -2.184 RESID 29 (P): CB 30.122 30.122 32.351 -2.229 RESID 30 (N): N 113.396 113.396 116.275 -2.879 RESID 30 (N): HA 4.329 4.329 4.271 0.058 RESID 30 (N): CA 51.999 51.999 54.587 -2.588 RESID 30 (N): CB 34.627 34.627 37.228 -2.601 RESID 30 (N): H 8.199 8.199 8.535 -0.336 RESID 31 (I): N 115.907 115.907 119.126 -3.219 RESID 31 (I): HA 4.395 4.395 4.183 0.212 RESID 31 (I): CA 57.434 57.434 59.658 -2.224 RESID 31 (I): CB 36.859 36.859 38.823 -1.964 RESID 31 (I): H 8.201 8.201 8.020 0.181 RESID 32 (G): N 111.217 111.217 106.674 4.543 RESID 32 (G): CA 41.729 41.729 44.133 -2.405 RESID 32 (G): H 7.998 7.998 7.591 0.407 RESID 33 (L): N 120.007 120.007 120.805 -0.798 RESID 33 (L): HA 3.880 3.880 4.437 -0.557 RESID 33 (L): CA 53.595 53.595 54.393 -0.798 RESID 33 (L): CB 40.528 40.528 43.174 -2.646 RESID 33 (L): H 7.820 7.820 8.375 -0.555 RESID 34 (L): N 128.106 128.106 128.505 -0.399 RESID 34 (L): HA 4.485 4.485 4.194 0.291 RESID 34 (L): CA 51.078 51.078 53.729 -2.651 RESID 34 (L): CB 37.447 37.447 40.321 -2.874 RESID 34 (L): H 8.551 8.551 8.508 0.043 RESID 35 (Y): N 121.473 121.473 120.267 1.206 RESID 35 (Y): HA 4.240 4.240 4.389 -0.149 RESID 35 (Y): CA 53.814 53.814 55.633 -1.819 RESID 35 (Y): CB 36.868 36.868 38.743 -1.875 RESID 35 (Y): H 6.363 6.363 7.598 -1.235 RESID 36 (D): N 119.590 119.590 120.658 -1.068 RESID 36 (D): HA 3.980 3.980 4.297 -0.317 RESID 36 (D): CA 52.760 52.760 54.610 -1.850 RESID 36 (D): CB 37.119 37.119 39.241 -2.122 RESID 36 (D): H 8.573 8.573 8.651 -0.078 RESID 37 (G): N 108.636 108.636 113.273 -4.637 RESID 37 (G): CA 44.335 44.335 44.822 -0.487 RESID 37 (G): H 7.903 7.903 8.891 -0.988 RESID 38 (M): N 120.339 120.339 119.783 0.556 RESID 38 (M): HA 3.631 3.631 3.083 0.548 RESID 38 (M): CA 56.101 56.101 58.453 -2.352 RESID 38 (M): CB 29.166 29.166 31.500 -2.334 RESID 38 (M): H 7.873 7.873 7.032 0.841 RESID 39 (F): N 115.430 115.430 112.081 3.349 RESID 39 (F): HA 4.908 4.908 4.835 0.073 RESID 39 (F): CA 52.898 52.898 55.868 -2.970 RESID 39 (F): CB 36.647 36.647 38.615 -1.968 RESID 39 (F): H 8.504 8.504 7.403 1.101 RESID 40 (S): N 113.647 113.647 118.365 -4.718 RESID 40 (S): HA 4.238 4.238 4.299 -0.061 RESID 40 (S): CA 56.954 56.954 60.667 -3.713 RESID 40 (S): CB 60.458 60.458 62.186 -1.728 RESID 40 (S): H 7.264 7.264 7.802 -0.538 RESID 41 (G): N 115.225 115.225 113.444 1.781 RESID 41 (G): CA 42.941 42.941 44.942 -2.001 RESID 41 (G): H 9.110 9.110 8.051 1.059 RESID 42 (C): N 120.385 120.385 124.016 -3.631 RESID 42 (C): HA 4.761 4.761 4.762 -0.001 RESID 42 (C): CB 23.867 23.867 25.147 -1.280 RESID 42 (C): H 7.929 7.929 8.626 -0.697 RESID 43 (T): N 113.920 113.920 115.600 -1.680 RESID 43 (T): HA 3.863 3.863 4.161 -0.298 RESID 43 (T): CA 61.663 61.663 64.642 -2.979 RESID 43 (T): CB 66.027 66.027 68.744 -2.717 RESID 43 (T): H 7.495 7.495 8.040 -0.545 RESID 44 (A): N 123.479 123.479 122.249 1.230 RESID 44 (A): HA 4.477 4.477 4.491 -0.014 RESID 44 (A): CA 48.198 48.198 51.898 -3.700 RESID 44 (A): CB 17.096 17.096 19.108 -2.012 RESID 44 (A): H 8.551 8.551 7.747 0.804 RESID 45 (L): N 121.070 121.070 121.098 -0.028 RESID 45 (L): HA 3.981 3.981 4.455 -0.474 RESID 45 (L): CA 53.838 53.838 55.436 -1.598 RESID 45 (L): CB 40.243 40.243 42.600 -2.357 RESID 45 (L): H 6.819 6.819 7.571 -0.752 RESID 46 (E): N 128.627 128.627 124.141 4.486 RESID 46 (E): HA 4.511 4.511 5.010 -0.499 RESID 46 (E): CA 54.357 54.357 55.867 -1.510 RESID 46 (E): CB 29.883 29.883 31.951 -2.068 RESID 46 (E): H 9.401 9.401 8.227 1.174 RESID 47 (K): N 116.297 116.297 119.802 -3.505 RESID 47 (K): HA 5.128 5.128 4.787 0.341 RESID 47 (K): CA 52.808 52.808 54.808 -2.000 RESID 47 (K): CB 35.325 35.325 36.337 -1.012 RESID 47 (K): H 7.171 7.171 7.463 -0.292 RESID 48 (L): N 125.474 125.474 123.986 1.488 RESID 48 (L): HA 4.403 4.403 4.610 -0.207 RESID 48 (L): CA 50.489 50.489 54.641 -4.152 RESID 48 (L): CB 41.991 41.991 44.831 -2.840 RESID 48 (L): H 8.715 8.715 8.214 0.501 RESID 49 (I): N 127.246 127.246 126.327 0.919 RESID 49 (I): HA 4.145 4.145 4.582 -0.437 RESID 49 (I): CA 58.314 58.314 60.225 -1.911 RESID 49 (I): CB 36.125 36.125 40.147 -4.022 RESID 49 (I): H 9.131 9.131 8.799 0.332 RESID 50 (L): N 128.685 128.685 129.261 -0.576 RESID 50 (L): HA 4.417 4.417 5.187 -0.770 RESID 50 (L): CA 50.414 50.414 53.258 -2.844 RESID 50 (L): CB 36.390 36.390 41.023 -4.633 RESID 50 (L): H 8.553 8.553 9.103 -0.550 RESID 51 (T): N 109.751 109.751 114.713 -4.962 RESID 51 (T): HA 3.935 3.935 4.369 -0.434 RESID 51 (T): CA 60.194 60.194 62.126 -1.932 RESID 51 (T): CB 66.107 66.107 68.842 -2.735 RESID 51 (T): H 6.964 6.964 8.404 -1.440 RESID 52 (G): N 108.656 108.656 108.957 -0.301 RESID 52 (G): CA 42.432 42.432 43.951 -1.519 RESID 52 (G): H 8.409 8.409 7.258 1.151 RESID 53 (E): N 119.733 119.733 118.516 1.217 RESID 53 (E): HA 4.061 4.061 4.367 -0.306 RESID 53 (E): CA 54.296 54.296 56.675 -2.379 RESID 53 (E): CB 27.425 27.425 30.404 -2.978 RESID 53 (E): H 8.741 8.741 8.693 0.048 RESID 54 (D): N 118.231 118.231 115.969 2.262 RESID 54 (D): HA 5.035 5.035 4.875 0.160 RESID 54 (D): CA 46.882 46.882 51.636 -4.754 RESID 54 (D): CB 39.822 39.822 44.088 -4.266 RESID 54 (D): H 8.309 8.309 7.864 0.445 RESID 55 (P): HA 3.920 3.920 3.141 0.779 RESID 55 (P): CA 61.140 61.140 64.213 -3.073 RESID 55 (P): CB 30.606 30.606 31.567 -0.960 RESID 56 (S): N 108.966 108.966 114.936 -5.970 RESID 56 (S): HA 4.494 4.494 4.262 0.232 RESID 56 (S): CA 57.752 57.752 60.924 -3.172 RESID 56 (S): CB 60.574 60.574 62.770 -2.196 RESID 56 (S): H 7.998 7.998 8.080 -0.082 RESID 57 (A): N 123.346 123.346 121.356 1.990 RESID 57 (A): HA 4.197 4.197 4.458 -0.261 RESID 57 (A): CA 49.452 49.452 52.663 -3.211 RESID 57 (A): CB 17.341 17.341 19.707 -2.366 RESID 57 (A): H 7.770 7.770 7.651 0.119 RESID 58 (Y): N 118.640 118.640 118.291 0.349 RESID 58 (Y): HA 4.844 4.844 4.924 -0.080 RESID 58 (Y): CA 54.841 54.841 57.259 -2.418 RESID 58 (Y): CB 39.626 39.626 40.938 -1.312 RESID 58 (Y): H 7.878 7.878 8.278 -0.400 RESID 59 (S): N 118.841 118.841 120.323 -1.482 RESID 59 (S): HA 4.584 4.584 4.724 -0.140 RESID 59 (S): CA 54.332 54.332 58.298 -3.966 RESID 59 (S): CB 62.866 62.866 63.978 -1.112 RESID 59 (S): H 9.289 9.289 8.998 0.291 RESID 60 (A): N 125.034 125.034 121.521 3.513 RESID 60 (A): HA 4.726 4.726 4.792 -0.066 RESID 60 (A): CB 20.233 20.233 21.702 -1.469 RESID 60 (A): H 7.473 7.473 8.162 -0.689 RESID 61 (G): N 109.267 109.267 107.963 1.304 RESID 61 (G): CA 41.504 41.504 43.878 -2.374 RESID 61 (G): H 9.368 9.368 8.260 1.108 RESID 62 (D): N 121.898 121.898 119.451 2.447 RESID 62 (D): HA 4.673 4.673 4.527 0.146 RESID 62 (D): CB 38.468 38.468 41.055 -2.587 RESID 62 (D): H 9.236 9.236 8.487 0.749 RESID 63 (G): N 111.438 111.438 107.109 4.329 RESID 63 (G): CA 43.099 43.099 44.357 -1.258 RESID 63 (G): H 8.774 8.774 8.530 0.244 RESID 64 (L): N 125.900 125.900 120.850 5.050 RESID 64 (L): HA 4.169 4.169 3.980 0.189 RESID 64 (L): CA 56.103 56.103 57.482 -1.379 RESID 64 (L): CB 40.431 40.431 42.247 -1.816 RESID 64 (L): H 7.483 7.483 7.288 0.195 RESID 65 (R): N 111.696 111.696 112.524 -0.828 RESID 65 (R): HA 4.057 4.057 4.369 -0.312 RESID 65 (R): CA 51.787 51.787 53.563 -1.776 RESID 65 (R): CB 26.474 26.474 28.869 -2.395 RESID 65 (R): H 8.071 8.071 7.879 0.192 RESID 66 (D): N 120.559 120.559 121.341 -0.782 RESID 66 (D): HA 4.121 4.121 4.463 -0.342 RESID 66 (D): CA 53.462 53.462 55.950 -2.488 RESID 66 (D): CB 37.557 37.557 41.463 -3.906 RESID 66 (D): H 7.293 7.293 7.543 -0.250 RESID 67 (G): N 110.131 110.131 111.878 -1.747 RESID 67 (G): CA 43.985 43.985 45.225 -1.240 RESID 67 (G): H 8.695 8.695 8.703 -0.008 RESID 68 (A): N 123.462 123.462 122.703 0.759 RESID 68 (A): HA 4.385 4.385 5.108 -0.723 RESID 68 (A): CA 49.065 49.065 51.230 -2.165 RESID 68 (A): CB 19.402 19.402 21.883 -2.481 RESID 68 (A): H 8.058 8.058 7.184 0.874 RESID 69 (D): N 116.343 116.343 118.730 -2.387 RESID 69 (D): HA 4.524 4.524 4.867 -0.343 RESID 69 (D): CA 51.240 51.240 53.970 -2.730 RESID 69 (D): CB 39.076 39.076 42.342 -3.266 RESID 69 (D): H 8.721 8.721 8.059 0.662 RESID 70 (F): N 113.658 113.658 119.141 -5.483 RESID 70 (F): HA 4.648 4.648 5.153 -0.505 RESID 70 (F): CA 52.114 52.114 54.561 -2.447 RESID 70 (F): CB 38.375 38.375 41.294 -2.919 RESID 70 (F): H 5.865 5.865 7.227 -1.362 RESID 71 (L): N 119.766 119.766 120.933 -1.167 RESID 71 (L): HA 4.915 4.915 5.020 -0.105 RESID 71 (L): CA 50.797 50.797 54.020 -3.223 RESID 71 (L): CB 41.482 41.482 45.863 -4.381 RESID 71 (L): H 7.964 7.964 8.369 -0.405 RESID 72 (I): N 123.675 123.675 122.407 1.268 RESID 72 (I): HA 4.728 4.728 4.787 -0.059 RESID 72 (I): CB 36.921 36.921 38.174 -1.253 RESID 72 (I): H 9.073 9.073 8.490 0.583 RESID 73 (C): N 125.409 125.409 126.851 -1.442 RESID 73 (C): HA 5.534 5.534 5.142 0.392 RESID 73 (C): CA 54.056 54.056 58.700 -4.644 RESID 73 (C): CB 27.753 27.753 27.328 0.425 RESID 73 (C): H 9.060 9.060 8.651 0.409 RESID 74 (V): N 114.408 114.408 120.133 -5.725 RESID 74 (V): HA 4.951 4.951 4.671 0.280 RESID 74 (V): CA 54.229 54.229 57.645 -3.417 RESID 74 (V): CB 29.675 29.675 33.451 -3.776 RESID 74 (V): H 7.938 7.938 8.840 -0.902 RESID 75 (P): HA 4.283 4.283 4.641 -0.358 RESID 75 (P): CA 60.889 60.889 62.042 -1.153 RESID 75 (P): CB 29.499 29.499 32.758 -3.259 RESID 76 (E): N 126.159 126.159 122.099 4.060 RESID 76 (E): HA 3.664 3.664 3.841 -0.177 RESID 76 (E): CA 58.112 58.112 59.925 -1.813 RESID 76 (E): CB 26.894 26.894 28.698 -1.804 RESID 76 (E): H 9.130 9.130 8.835 0.295 RESID 77 (E): N 117.145 117.145 119.825 -2.680 RESID 77 (E): HA 4.100 4.100 4.098 0.002 RESID 77 (E): CA 55.734 55.734 58.808 -3.074 RESID 77 (E): CB 26.315 26.315 29.059 -2.744 RESID 77 (E): H 9.350 9.350 8.717 0.633 RESID 78 (A): N 120.398 120.398 119.543 0.855 RESID 78 (A): HA 4.699 4.699 4.378 0.322 RESID 78 (A): CB 18.962 18.962 18.830 0.132 RESID 78 (A): H 8.044 8.044 7.709 0.335 RESID 79 (L): N 122.497 122.497 121.273 1.224 RESID 79 (L): HA 3.710 3.710 3.863 -0.153 RESID 79 (L): CA 56.837 56.837 58.525 -1.688 RESID 79 (L): CB 40.952 40.952 41.689 -0.737 RESID 79 (L): H 7.331 7.331 7.637 -0.306 RESID 80 (D): N 116.432 116.432 117.326 -0.894 RESID 80 (D): HA 4.357 4.357 4.442 -0.085 RESID 80 (D): CA 54.751 54.751 57.122 -2.371 RESID 80 (D): CB 38.534 38.534 40.799 -2.265 RESID 80 (D): H 8.305 8.305 8.499 -0.194 RESID 81 (R): N 119.433 119.433 120.000 -0.567 RESID 81 (R): HA 3.894 3.894 4.071 -0.177 RESID 81 (R): CA 56.473 56.473 59.562 -3.089 RESID 81 (R): CB 27.481 27.481 30.248 -2.767 RESID 81 (R): H 7.638 7.638 8.012 -0.374 RESID 82 (Y): N 116.397 116.397 118.887 -2.490 RESID 82 (Y): HA 3.830 3.830 4.257 -0.427 RESID 82 (Y): CA 61.170 61.170 61.500 -0.330 RESID 82 (Y): CB 37.031 37.031 38.062 -1.031 RESID 82 (Y): H 8.198 8.198 8.752 -0.554 RESID 83 (R): N 113.114 113.114 116.459 -3.345 RESID 83 (R): HA 3.728 3.728 4.214 -0.486 RESID 83 (R): CA 58.115 58.115 58.436 -0.321 RESID 83 (R): CB 28.107 28.107 30.335 -2.228 RESID 83 (R): H 8.151 8.151 7.535 0.616 RESID 84 (R): N 111.791 111.791 116.108 -4.317 RESID 84 (R): HA 4.386 4.386 4.375 0.011 RESID 84 (R): CA 52.335 52.335 55.904 -3.569 RESID 84 (R): CB 27.987 27.987 30.383 -2.396 RESID 84 (R): H 7.571 7.571 7.539 0.032 RESID 85 (D): N 123.157 123.157 121.506 1.651 RESID 85 (D): HA 4.373 4.373 4.667 -0.294 RESID 85 (D): CA 52.852 52.852 53.309 -0.457 RESID 85 (D): CB 42.482 42.482 43.049 -0.567 RESID 85 (D): H 7.200 7.200 7.754 -0.554 RESID 86 (Y): N 123.389 123.389 125.075 -1.686 RESID 86 (Y): HA 4.092 4.092 4.455 -0.363 RESID 86 (Y): CA 58.674 58.674 58.983 -0.309 RESID 86 (Y): CB 35.801 35.801 38.230 -2.429 RESID 86 (Y): H 8.440 8.440 8.964 -0.524 RESID 87 (F): N 117.092 117.092 118.659 -1.567 RESID 87 (F): HA 4.378 4.378 4.762 -0.384 RESID 87 (F): CA 57.433 57.433 57.668 -0.235 RESID 87 (F): CB 37.442 37.442 39.455 -2.013 RESID 87 (F): H 7.931 7.931 7.861 0.070 RESID 88 (W): N 121.396 121.396 121.165 0.231 RESID 88 (W): HA 3.798 3.798 4.037 -0.239 RESID 88 (W): CA 59.544 59.544 61.354 -1.810 RESID 88 (W): CB 26.293 26.293 29.375 -3.083 RESID 88 (W): H 9.757 9.757 8.986 0.771 RESID 89 (Q): N 117.760 117.760 119.307 -1.547 RESID 89 (Q): HA 4.393 4.393 3.995 0.398 RESID 89 (Q): CA 55.882 55.882 59.136 -3.255 RESID 89 (Q): CB 30.198 30.198 28.311 1.887 RESID 89 (Q): H 8.490 8.490 7.974 0.516 RESID 90 (T): N 118.285 118.285 114.920 3.365 RESID 90 (T): HA 3.686 3.686 4.129 -0.443 RESID 90 (T): CA 62.770 62.770 65.376 -2.606 RESID 90 (T): CB 66.664 66.664 69.018 -2.354 RESID 90 (T): H 7.932 7.932 8.196 -0.264 RESID 91 (Y): N 118.448 118.448 119.290 -0.842 RESID 91 (Y): HA 4.975 4.975 5.051 -0.076 RESID 91 (Y): CA 55.511 55.511 57.565 -2.054 RESID 91 (Y): CB 37.126 37.126 37.742 -0.616 RESID 91 (Y): H 8.009 8.009 7.911 0.098 RESID 92 (A): N 122.351 122.351 124.053 -1.702 RESID 92 (A): HA 3.843 3.843 4.108 -0.265 RESID 92 (A): CA 54.108 54.108 54.523 -0.415 RESID 92 (A): CB 16.505 16.505 18.149 -1.645 RESID 92 (A): H 7.665 7.665 8.292 -0.627 RESID 93 (A): N 117.548 117.548 121.030 -3.482 RESID 93 (A): HA 3.702 3.702 3.864 -0.162 RESID 93 (A): CA 51.371 51.371 53.822 -2.451 RESID 93 (A): CB 14.292 14.292 17.945 -3.653 RESID 93 (A): H 8.275 8.275 8.202 0.073 RESID 94 (W): N 115.303 115.303 113.103 2.200 RESID 94 (W): HA 4.669 4.669 4.970 -0.301 RESID 94 (W): CB 26.912 26.912 31.181 -4.269 RESID 94 (W): H 8.203 8.203 8.041 0.162 RESID 95 (I): N 120.680 120.680 121.722 -1.042 RESID 95 (I): HA 5.325 5.325 4.584 0.741 RESID 95 (I): CA 57.930 57.930 61.495 -3.565 RESID 95 (I): CB 36.508 36.508 37.717 -1.209 RESID 95 (I): H 7.153 7.153 7.370 -0.217 RESID 96 (Q): N 128.223 128.223 126.281 1.942 RESID 96 (Q): HA 4.691 4.691 4.867 -0.176 RESID 96 (Q): CB 28.885 28.885 29.496 -0.611 RESID 96 (Q): H 9.189 9.189 8.369 0.820 RESID 97 (P): HA 4.833 4.833 4.773 0.060 RESID 97 (P): CA 59.122 59.122 62.655 -3.533 RESID 97 (P): CB 29.515 29.515 32.514 -2.999 RESID 98 (M): N 120.815 120.815 119.971 0.844 RESID 98 (M): HA 4.116 4.116 4.406 -0.290 RESID 98 (M): CA 52.944 52.944 55.603 -2.659 RESID 98 (M): CB 30.981 30.981 33.381 -2.400 RESID 98 (M): H 8.551 8.551 8.079 0.472 RESID 99 (E): N 124.677 124.677 119.863 4.814 RESID 99 (E): HA 4.220 4.220 4.521 -0.301 RESID 99 (E): CA 53.952 53.952 55.693 -1.740 RESID 99 (E): CB 27.803 27.803 30.140 -2.337 RESID 99 (E): H 8.532 8.532 8.349 0.183 N HA C CA CB H RESID 3 (H): ----- -0.210 ----- -3.272 -4.154 ----- RESID 4 (E): 2.241 -0.635 ----- -0.805 -5.542 -0.114 RESID 5 (G): 0.891 ----- ----- -2.061 ----- 0.153 RESID 6 (E): 0.829 0.102 ----- -3.111 -3.106 -0.150 RESID 7 (P): ----- -0.056 ----- -1.844 -1.344 ----- RESID 8 (V): 0.647 0.070 ----- -0.642 -4.576 0.381 RESID 9 (V): -0.073 -0.346 ----- -2.237 -1.464 -0.463 RESID 10 (G): -0.041 ----- ----- -2.927 ----- 0.655 RESID 11 (M): -0.489 ----- ----- -3.563 -1.055 -0.498 RESID 12 (D): 1.553 -0.350 ----- ----- -6.069 0.386 RESID 13 (K): 2.210 -0.245 ----- -5.012 -3.169 -0.018 RESID 14 (S): 1.218 -0.358 ----- -1.884 -3.530 -0.053 RESID 15 (L): -4.672 -0.727 ----- -1.493 -0.497 -1.143 RESID 16 (F): -5.243 -0.382 ----- -2.701 -2.301 -0.349 RESID 17 (A): -2.139 -0.721 ----- -0.116 -2.127 -1.249 RESID 18 (G): 2.983 ----- ----- -1.927 ----- 0.115 RESID 19 (N): -2.066 -0.190 ----- ----- -2.622 0.442 RESID 20 (T): -0.332 0.010 ----- -3.295 -2.676 -0.109 RESID 21 (V): -0.678 -0.110 ----- -1.466 -1.498 1.114 RESID 22 (I): -2.284 -0.098 ----- -2.331 -1.118 -0.076 RESID 23 (R): -3.164 0.355 ----- -3.077 -0.353 0.062 RESID 24 (E): 2.193 0.618 ----- -4.015 -2.481 -0.288 RESID 25 (I): -2.528 -0.212 ----- -3.050 -0.079 -0.393 RESID 26 (T): -0.982 0.355 ----- -3.293 -2.004 -0.276 RESID 27 (V): -0.576 -0.092 ----- -2.265 -3.647 0.086 RESID 28 (Q): 3.929 -0.492 ----- ----- -3.385 0.118 RESID 29 (P): ----- -0.014 ----- -2.184 -2.229 ----- RESID 30 (N): -2.879 0.058 ----- -2.588 -2.601 -0.336 RESID 31 (I): -3.219 0.212 ----- -2.224 -1.964 0.181 RESID 32 (G): 4.543 ----- ----- -2.405 ----- 0.407 RESID 33 (L): -0.798 -0.557 ----- -0.798 -2.646 -0.555 RESID 34 (L): -0.399 0.291 ----- -2.651 -2.874 0.043 RESID 35 (Y): 1.206 -0.149 ----- -1.819 -1.875 -1.235 RESID 36 (D): -1.068 -0.317 ----- -1.850 -2.122 -0.078 RESID 37 (G): -4.637 ----- ----- -0.487 ----- -0.988 RESID 38 (M): 0.556 0.548 ----- -2.352 -2.334 0.841 RESID 39 (F): 3.349 0.073 ----- -2.970 -1.968 1.101 RESID 40 (S): -4.718 -0.061 ----- -3.713 -1.728 -0.538 RESID 41 (G): 1.781 ----- ----- -2.001 ----- 1.059 RESID 42 (C): -3.631 -0.001 ----- ----- -1.280 -0.697 RESID 43 (T): -1.680 -0.298 ----- -2.979 -2.717 -0.545 RESID 44 (A): 1.230 -0.014 ----- -3.700 -2.012 0.804 RESID 45 (L): -0.028 -0.474 ----- -1.598 -2.357 -0.752 RESID 46 (E): 4.486 -0.499 ----- -1.510 -2.068 1.174 RESID 47 (K): -3.505 0.341 ----- -2.000 -1.012 -0.292 RESID 48 (L): 1.488 -0.207 ----- -4.152 -2.840 0.501 RESID 49 (I): 0.919 -0.437 ----- -1.911 -4.022 0.332 RESID 50 (L): -0.576 -0.770 ----- -2.844 -4.633 -0.550 RESID 51 (T): -4.962 -0.434 ----- -1.932 -2.735 -1.440 RESID 52 (G): -0.301 ----- ----- -1.519 ----- 1.151 RESID 53 (E): 1.217 -0.306 ----- -2.379 -2.978 0.048 RESID 54 (D): 2.262 0.160 ----- -4.754 -4.266 0.445 RESID 55 (P): ----- 0.779 ----- -3.073 -0.960 ----- RESID 56 (S): -5.970 0.232 ----- -3.172 -2.196 -0.082 RESID 57 (A): 1.990 -0.261 ----- -3.211 -2.366 0.119 RESID 58 (Y): 0.349 -0.080 ----- -2.418 -1.312 -0.400 RESID 59 (S): -1.482 -0.140 ----- -3.966 -1.112 0.291 RESID 60 (A): 3.513 -0.066 ----- ----- -1.469 -0.689 RESID 61 (G): 1.304 ----- ----- -2.374 ----- 1.108 RESID 62 (D): 2.447 0.146 ----- ----- -2.587 0.749 RESID 63 (G): 4.329 ----- ----- -1.258 ----- 0.244 RESID 64 (L): 5.050 0.189 ----- -1.379 -1.816 0.195 RESID 65 (R): -0.828 -0.312 ----- -1.776 -2.395 0.192 RESID 66 (D): -0.782 -0.342 ----- -2.488 -3.906 -0.250 RESID 67 (G): -1.747 ----- ----- -1.240 ----- -0.008 RESID 68 (A): 0.759 -0.723 ----- -2.165 -2.481 0.874 RESID 69 (D): -2.387 -0.343 ----- -2.730 -3.266 0.662 RESID 70 (F): -5.483 -0.505 ----- -2.447 -2.919 -1.362 RESID 71 (L): -1.167 -0.105 ----- -3.223 -4.381 -0.405 RESID 72 (I): 1.268 -0.059 ----- ----- -1.253 0.583 RESID 73 (C): -1.442 0.392 ----- -4.644 0.425 0.409 RESID 74 (V): -5.725 0.280 ----- -3.417 -3.776 -0.902 RESID 75 (P): ----- -0.358 ----- -1.153 -3.259 ----- RESID 76 (E): 4.060 -0.177 ----- -1.813 -1.804 0.295 RESID 77 (E): -2.680 0.002 ----- -3.074 -2.744 0.633 RESID 78 (A): 0.855 0.322 ----- ----- 0.132 0.335 RESID 79 (L): 1.224 -0.153 ----- -1.688 -0.737 -0.306 RESID 80 (D): -0.894 -0.085 ----- -2.371 -2.265 -0.194 RESID 81 (R): -0.567 -0.177 ----- -3.089 -2.767 -0.374 RESID 82 (Y): -2.490 -0.427 ----- -0.330 -1.031 -0.554 RESID 83 (R): -3.345 -0.486 ----- -0.321 -2.228 0.616 RESID 84 (R): -4.317 0.011 ----- -3.569 -2.396 0.032 RESID 85 (D): 1.651 -0.294 ----- -0.457 -0.567 -0.554 RESID 86 (Y): -1.686 -0.363 ----- -0.309 -2.429 -0.524 RESID 87 (F): -1.567 -0.384 ----- -0.235 -2.013 0.070 RESID 88 (W): 0.231 -0.239 ----- -1.810 -3.083 0.771 RESID 89 (Q): -1.547 0.398 ----- -3.255 1.887 0.516 RESID 90 (T): 3.365 -0.443 ----- -2.606 -2.354 -0.264 RESID 91 (Y): -0.842 -0.076 ----- -2.054 -0.616 0.098 RESID 92 (A): -1.702 -0.265 ----- -0.415 -1.645 -0.627 RESID 93 (A): -3.482 -0.162 ----- -2.451 -3.653 0.073 RESID 94 (W): 2.200 -0.301 ----- ----- -4.269 0.162 RESID 95 (I): -1.042 0.741 ----- -3.565 -1.209 -0.217 RESID 96 (Q): 1.942 -0.176 ----- ----- -0.611 0.820 RESID 97 (P): ----- 0.060 ----- -3.533 -2.999 ----- RESID 98 (M): 0.844 -0.290 ----- -2.659 -2.400 0.472 RESID 99 (E): 4.814 -0.301 ----- -1.740 -2.337 0.183 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 91 Average Difference: 0.296 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 87 Average Difference: 0.130 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.576 ppm Count: 88 Average Difference: 2.343 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 2.627 ppm Count: 88 Average Difference: 2.292 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 91 Average Difference: -0.013 +/- 0.596 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.668 -0.295 RESID 2 (S): CA 55.756 55.756 58.907 -3.151 RESID 2 (S): CB 61.143 61.143 63.474 -2.331 RESID 3 (H): HA 4.613 4.613 4.679 -0.066 RESID 3 (H): CA 52.991 52.991 54.709 -1.718 RESID 3 (H): CB 26.607 26.607 31.685 -5.078 RESID 4 (E): N 122.124 122.124 121.796 0.328 RESID 4 (E): HA 4.171 4.171 4.329 -0.158 RESID 4 (E): CA 54.441 54.441 56.668 -2.227 RESID 4 (E): CB 27.585 27.585 29.786 -2.201 RESID 4 (E): H 8.415 8.415 8.718 -0.303 RESID 5 (G): N 110.434 110.434 112.166 -1.732 RESID 5 (G): CA 42.610 42.610 44.778 -2.168 RESID 5 (G): H 8.488 8.488 8.517 -0.029 RESID 6 (E): N 121.376 121.376 120.495 0.881 RESID 6 (E): HA 4.560 4.560 4.649 -0.089 RESID 6 (E): CA 51.629 51.629 53.356 -1.727 RESID 6 (E): CB 26.998 26.998 31.757 -4.759 RESID 6 (E): H 7.954 7.954 8.058 -0.104 RESID 7 (P): HA 4.464 4.464 4.186 0.278 RESID 7 (P): CA 60.517 60.517 62.702 -2.185 RESID 7 (P): CB 29.486 29.486 30.569 -1.083 RESID 8 (V): N 120.493 120.493 119.656 0.837 RESID 8 (V): HA 4.387 4.387 4.351 0.036 RESID 8 (V): CA 58.483 58.483 59.851 -1.368 RESID 8 (V): CB 31.177 31.177 34.919 -3.742 RESID 8 (V): H 8.177 8.177 7.864 0.313 RESID 9 (V): N 124.516 124.516 121.566 2.950 RESID 9 (V): HA 4.024 4.024 4.635 -0.611 RESID 9 (V): CA 60.336 60.336 59.947 0.389 RESID 9 (V): CB 29.995 29.995 33.794 -3.799 RESID 9 (V): H 8.246 8.246 8.336 -0.090 RESID 10 (G): N 114.968 114.968 114.339 0.629 RESID 10 (G): CA 42.318 42.318 46.037 -3.719 RESID 10 (G): H 8.595 8.595 8.595 -0.000 RESID 11 (M): N 120.532 120.532 119.967 0.565 RESID 11 (M): CA 53.802 53.802 55.712 -1.910 RESID 11 (M): CB 30.698 30.698 33.784 -3.086 RESID 11 (M): H 8.320 8.320 8.153 0.167 RESID 12 (D): N 120.515 120.515 121.080 -0.565 RESID 12 (D): HA 4.637 4.637 4.881 -0.244 RESID 12 (D): CB 38.090 38.090 43.990 -5.900 RESID 12 (D): H 8.261 8.261 7.983 0.278 RESID 13 (K): N 123.685 123.685 122.555 1.130 RESID 13 (K): HA 4.623 4.623 4.969 -0.346 RESID 13 (K): CA 50.898 50.898 56.437 -5.539 RESID 13 (K): CB 30.003 30.003 33.564 -3.561 RESID 13 (K): H 8.579 8.579 8.639 -0.060 RESID 14 (S): N 115.048 115.048 116.515 -1.467 RESID 14 (S): HA 4.447 4.447 5.022 -0.575 RESID 14 (S): CA 56.917 56.917 59.218 -2.301 RESID 14 (S): CB 61.536 61.536 65.456 -3.920 RESID 14 (S): H 8.507 8.507 9.378 -0.871 RESID 15 (L): N 119.294 119.294 121.367 -2.073 RESID 15 (L): HA 3.989 3.989 4.356 -0.367 RESID 15 (L): CA 53.219 53.219 56.222 -3.003 RESID 15 (L): CB 39.813 39.813 39.456 0.357 RESID 15 (L): H 6.908 6.908 8.116 -1.208 RESID 16 (F): N 117.103 117.103 119.507 -2.404 RESID 16 (F): HA 4.397 4.397 4.507 -0.110 RESID 16 (F): CA 56.719 56.719 59.536 -2.817 RESID 16 (F): CB 37.917 37.917 38.929 -1.012 RESID 16 (F): H 7.658 7.658 7.880 -0.223 RESID 17 (A): N 120.694 120.694 122.454 -1.760 RESID 17 (A): HA 3.964 3.964 4.677 -0.713 RESID 17 (A): CA 51.840 51.840 51.561 0.279 RESID 17 (A): CB 15.004 15.004 17.369 -2.365 RESID 17 (A): H 7.514 7.514 7.528 -0.014 RESID 18 (G): N 110.007 110.007 110.021 -0.014 RESID 18 (G): CA 43.150 43.150 45.648 -2.498 RESID 18 (G): H 8.204 8.204 8.220 -0.016 RESID 19 (N): N 119.323 119.323 121.006 -1.683 RESID 19 (N): HA 4.733 4.733 5.014 -0.281 RESID 19 (N): CB 36.020 36.020 38.687 -2.667 RESID 19 (N): H 8.124 8.124 8.153 -0.029 RESID 20 (T): N 116.844 116.844 118.741 -1.897 RESID 20 (T): HA 4.243 4.243 4.177 0.066 RESID 20 (T): CA 60.224 60.224 63.453 -3.229 RESID 20 (T): CB 66.167 66.167 67.432 -1.265 RESID 20 (T): H 8.400 8.400 8.881 -0.481 RESID 21 (V): N 117.661 117.661 120.070 -2.409 RESID 21 (V): HA 4.161 4.161 4.228 -0.067 RESID 21 (V): CA 59.739 59.739 62.347 -2.608 RESID 21 (V): CB 31.224 31.224 34.125 -2.901 RESID 21 (V): H 8.412 8.412 7.933 0.479 RESID 22 (I): N 120.465 120.465 123.579 -3.114 RESID 22 (I): HA 3.873 3.873 4.033 -0.160 RESID 22 (I): CA 59.860 59.860 61.673 -1.813 RESID 22 (I): CB 37.052 37.052 37.181 -0.129 RESID 22 (I): H 7.300 7.300 7.664 -0.364 RESID 23 (R): N 122.168 122.168 126.340 -4.172 RESID 23 (R): HA 4.940 4.940 4.351 0.589 RESID 23 (R): CA 54.175 54.175 57.888 -3.713 RESID 23 (R): CB 30.921 30.921 30.745 0.176 RESID 23 (R): H 8.328 8.328 8.143 0.185 RESID 24 (E): N 117.968 117.968 115.928 2.040 RESID 24 (E): HA 5.100 5.100 4.419 0.681 RESID 24 (E): CA 51.948 51.948 55.343 -3.395 RESID 24 (E): CB 30.737 30.737 32.912 -2.175 RESID 24 (E): H 7.474 7.474 7.690 -0.216 RESID 25 (I): N 121.135 121.135 123.742 -2.607 RESID 25 (I): HA 4.205 4.205 4.397 -0.192 RESID 25 (I): CA 57.149 57.149 60.275 -3.126 RESID 25 (I): CB 39.882 39.882 41.550 -1.668 RESID 25 (I): H 7.591 7.591 8.035 -0.444 RESID 26 (T): N 122.935 122.935 123.782 -0.847 RESID 26 (T): HA 4.999 4.999 4.828 0.171 RESID 26 (T): CA 59.185 59.185 62.868 -3.683 RESID 26 (T): CB 67.259 67.259 69.620 -2.361 RESID 26 (T): H 8.243 8.243 8.507 -0.264 RESID 27 (V): N 124.220 124.220 122.961 1.259 RESID 27 (V): HA 4.421 4.421 4.541 -0.120 RESID 27 (V): CA 58.144 58.144 60.062 -1.918 RESID 27 (V): CB 30.727 30.727 35.840 -5.113 RESID 27 (V): H 9.216 9.216 8.731 0.485 RESID 28 (Q): N 129.280 129.280 122.901 6.379 RESID 28 (Q): HA 4.702 4.702 5.130 -0.428 RESID 28 (Q): CB 25.480 25.480 29.069 -3.589 RESID 28 (Q): H 8.782 8.782 8.426 0.356 RESID 29 (P): HA 3.457 3.457 3.675 -0.218 RESID 29 (P): CA 60.712 60.712 62.691 -1.979 RESID 29 (P): CB 30.122 30.122 32.327 -2.205 RESID 30 (N): N 113.396 113.396 117.780 -4.384 RESID 30 (N): HA 4.329 4.329 4.205 0.124 RESID 30 (N): CA 51.999 51.999 54.390 -2.391 RESID 30 (N): CB 34.627 34.627 37.655 -3.028 RESID 30 (N): H 8.199 8.199 8.435 -0.236 RESID 31 (I): N 115.907 115.907 120.443 -4.536 RESID 31 (I): HA 4.395 4.395 4.255 0.140 RESID 31 (I): CA 57.434 57.434 59.981 -2.547 RESID 31 (I): CB 36.859 36.859 38.675 -1.816 RESID 31 (I): H 8.201 8.201 8.239 -0.038 RESID 32 (G): N 111.217 111.217 107.763 3.454 RESID 32 (G): CA 41.729 41.729 44.247 -2.518 RESID 32 (G): H 7.998 7.998 7.599 0.399 RESID 33 (L): N 120.007 120.007 121.135 -1.128 RESID 33 (L): HA 3.880 3.880 4.518 -0.638 RESID 33 (L): CA 53.595 53.595 54.125 -0.530 RESID 33 (L): CB 40.528 40.528 43.027 -2.499 RESID 33 (L): H 7.820 7.820 8.336 -0.516 RESID 34 (L): N 128.106 128.106 128.757 -0.651 RESID 34 (L): HA 4.485 4.485 4.213 0.272 RESID 34 (L): CA 51.078 51.078 54.293 -3.215 RESID 34 (L): CB 37.447 37.447 40.099 -2.652 RESID 34 (L): H 8.551 8.551 8.732 -0.181 RESID 35 (Y): N 121.473 121.473 122.057 -0.584 RESID 35 (Y): HA 4.240 4.240 4.370 -0.130 RESID 35 (Y): CA 53.814 53.814 56.639 -2.825 RESID 35 (Y): CB 36.868 36.868 38.048 -1.180 RESID 35 (Y): H 6.363 6.363 7.752 -1.389 RESID 36 (D): N 119.590 119.590 118.401 1.189 RESID 36 (D): HA 3.980 3.980 4.444 -0.464 RESID 36 (D): CA 52.760 52.760 54.314 -1.554 RESID 36 (D): CB 37.119 37.119 41.416 -4.297 RESID 36 (D): H 8.573 8.573 8.443 0.130 RESID 37 (G): N 108.636 108.636 106.521 2.115 RESID 37 (G): CA 44.335 44.335 45.710 -1.375 RESID 37 (G): H 7.903 7.903 8.690 -0.787 RESID 38 (M): N 120.339 120.339 123.524 -3.185 RESID 38 (M): HA 3.631 3.631 3.612 0.019 RESID 38 (M): CA 56.101 56.101 57.204 -1.103 RESID 38 (M): CB 29.166 29.166 31.622 -2.456 RESID 38 (M): H 7.873 7.873 7.966 -0.093 RESID 39 (F): N 115.430 115.430 111.910 3.520 RESID 39 (F): HA 4.908 4.908 4.905 0.003 RESID 39 (F): CA 52.898 52.898 55.722 -2.824 RESID 39 (F): CB 36.647 36.647 39.110 -2.463 RESID 39 (F): H 8.504 8.504 7.645 0.859 RESID 40 (S): N 113.647 113.647 116.813 -3.166 RESID 40 (S): HA 4.238 4.238 4.220 0.018 RESID 40 (S): CA 56.954 56.954 59.907 -2.953 RESID 40 (S): CB 60.458 60.458 62.813 -2.356 RESID 40 (S): H 7.264 7.264 7.703 -0.439 RESID 41 (G): N 115.225 115.225 115.933 -0.708 RESID 41 (G): CA 42.941 42.941 44.961 -2.020 RESID 41 (G): H 9.110 9.110 8.596 0.514 RESID 42 (C): N 120.385 120.385 121.042 -0.657 RESID 42 (C): HA 4.761 4.761 4.570 0.191 RESID 42 (C): CB 23.867 23.867 25.628 -1.761 RESID 42 (C): H 7.929 7.929 8.114 -0.185 RESID 43 (T): N 113.920 113.920 116.494 -2.574 RESID 43 (T): HA 3.863 3.863 4.167 -0.304 RESID 43 (T): CA 61.663 61.663 63.871 -2.208 RESID 43 (T): CB 66.027 66.027 68.552 -2.525 RESID 43 (T): H 7.495 7.495 8.465 -0.970 RESID 44 (A): N 123.479 123.479 122.315 1.164 RESID 44 (A): HA 4.477 4.477 4.481 -0.004 RESID 44 (A): CA 48.198 48.198 51.219 -3.021 RESID 44 (A): CB 17.096 17.096 19.358 -2.262 RESID 44 (A): H 8.551 8.551 7.627 0.924 RESID 45 (L): N 121.070 121.070 120.166 0.904 RESID 45 (L): HA 3.981 3.981 4.928 -0.947 RESID 45 (L): CA 53.838 53.838 54.431 -0.593 RESID 45 (L): CB 40.243 40.243 43.757 -3.514 RESID 45 (L): H 6.819 6.819 7.621 -0.802 RESID 46 (E): N 128.627 128.627 124.249 4.378 RESID 46 (E): HA 4.511 4.511 4.695 -0.184 RESID 46 (E): CA 54.357 54.357 56.172 -1.815 RESID 46 (E): CB 29.883 29.883 32.415 -2.532 RESID 46 (E): H 9.401 9.401 8.238 1.163 RESID 47 (K): N 116.297 116.297 119.412 -3.115 RESID 47 (K): HA 5.128 5.128 4.575 0.553 RESID 47 (K): CA 52.808 52.808 55.183 -2.375 RESID 47 (K): CB 35.325 35.325 35.594 -0.269 RESID 47 (K): H 7.171 7.171 7.582 -0.411 RESID 48 (L): N 125.474 125.474 121.112 4.362 RESID 48 (L): HA 4.403 4.403 5.030 -0.627 RESID 48 (L): CA 50.489 50.489 54.104 -3.615 RESID 48 (L): CB 41.991 41.991 46.606 -4.615 RESID 48 (L): H 8.715 8.715 7.950 0.765 RESID 49 (I): N 127.246 127.246 122.903 4.343 RESID 49 (I): HA 4.145 4.145 4.762 -0.617 RESID 49 (I): CA 58.314 58.314 60.127 -1.813 RESID 49 (I): CB 36.125 36.125 41.891 -5.766 RESID 49 (I): H 9.131 9.131 8.753 0.378 RESID 50 (L): N 128.685 128.685 126.466 2.219 RESID 50 (L): HA 4.417 4.417 5.229 -0.812 RESID 50 (L): CA 50.414 50.414 53.549 -3.135 RESID 50 (L): CB 36.390 36.390 42.298 -5.909 RESID 50 (L): H 8.553 8.553 8.417 0.136 RESID 51 (T): N 109.751 109.751 114.473 -4.722 RESID 51 (T): HA 3.935 3.935 4.275 -0.340 RESID 51 (T): CA 60.194 60.194 63.129 -2.935 RESID 51 (T): CB 66.107 66.107 69.257 -3.150 RESID 51 (T): H 6.964 6.964 8.685 -1.721 RESID 52 (G): N 108.656 108.656 111.108 -2.452 RESID 52 (G): CA 42.432 42.432 44.128 -1.696 RESID 52 (G): H 8.409 8.409 7.941 0.468 RESID 53 (E): N 119.733 119.733 117.730 2.003 RESID 53 (E): HA 4.061 4.061 4.459 -0.398 RESID 53 (E): CA 54.296 54.296 55.825 -1.529 RESID 53 (E): CB 27.425 27.425 30.378 -2.953 RESID 53 (E): H 8.741 8.741 8.548 0.193 RESID 54 (D): N 118.231 118.231 119.239 -1.008 RESID 54 (D): HA 5.035 5.035 4.873 0.162 RESID 54 (D): CA 46.882 46.882 50.648 -3.766 RESID 54 (D): CB 39.822 39.822 44.083 -4.261 RESID 54 (D): H 8.309 8.309 8.058 0.251 RESID 55 (P): HA 3.920 3.920 3.247 0.673 RESID 55 (P): CA 61.140 61.140 63.769 -2.629 RESID 55 (P): CB 30.606 30.606 31.892 -1.286 RESID 56 (S): N 108.966 108.966 114.852 -5.886 RESID 56 (S): HA 4.494 4.494 4.394 0.100 RESID 56 (S): CA 57.752 57.752 60.038 -2.286 RESID 56 (S): CB 60.574 60.574 62.452 -1.878 RESID 56 (S): H 7.998 7.998 8.664 -0.666 RESID 57 (A): N 123.346 123.346 121.946 1.400 RESID 57 (A): HA 4.197 4.197 4.522 -0.325 RESID 57 (A): CA 49.452 49.452 51.691 -2.239 RESID 57 (A): CB 17.341 17.341 20.608 -3.268 RESID 57 (A): H 7.770 7.770 7.516 0.254 RESID 58 (Y): N 118.640 118.640 118.418 0.222 RESID 58 (Y): HA 4.844 4.844 4.887 -0.043 RESID 58 (Y): CA 54.841 54.841 57.018 -2.177 RESID 58 (Y): CB 39.626 39.626 40.822 -1.196 RESID 58 (Y): H 7.878 7.878 7.993 -0.115 RESID 59 (S): N 118.841 118.841 120.634 -1.793 RESID 59 (S): HA 4.584 4.584 4.471 0.113 RESID 59 (S): CA 54.332 54.332 59.041 -4.709 RESID 59 (S): CB 62.866 62.866 63.834 -0.968 RESID 59 (S): H 9.289 9.289 8.684 0.605 RESID 60 (A): N 125.034 125.034 121.087 3.947 RESID 60 (A): HA 4.726 4.726 4.849 -0.123 RESID 60 (A): CB 20.233 20.233 21.364 -1.131 RESID 60 (A): H 7.473 7.473 7.810 -0.337 RESID 61 (G): N 109.267 109.267 107.131 2.136 RESID 61 (G): CA 41.504 41.504 45.729 -4.225 RESID 61 (G): H 9.368 9.368 8.547 0.821 RESID 62 (D): N 121.898 121.898 119.905 1.993 RESID 62 (D): HA 4.673 4.673 4.814 -0.141 RESID 62 (D): CB 38.468 38.468 41.786 -3.318 RESID 62 (D): H 9.236 9.236 8.342 0.894 RESID 63 (G): N 111.438 111.438 109.423 2.015 RESID 63 (G): CA 43.099 43.099 44.028 -0.929 RESID 63 (G): H 8.774 8.774 8.226 0.548 RESID 64 (L): N 125.900 125.900 123.355 2.545 RESID 64 (L): HA 4.169 4.169 4.142 0.027 RESID 64 (L): CA 56.103 56.103 56.810 -0.707 RESID 64 (L): CB 40.431 40.431 42.411 -1.980 RESID 64 (L): H 7.483 7.483 7.900 -0.417 RESID 65 (R): N 111.696 111.696 113.003 -1.307 RESID 65 (R): HA 4.057 4.057 4.653 -0.596 RESID 65 (R): CA 51.787 51.787 54.024 -2.237 RESID 65 (R): CB 26.474 26.474 29.178 -2.704 RESID 65 (R): H 8.071 8.071 7.384 0.687 RESID 66 (D): N 120.559 120.559 122.765 -2.206 RESID 66 (D): HA 4.121 4.121 4.537 -0.416 RESID 66 (D): CA 53.462 53.462 55.798 -2.336 RESID 66 (D): CB 37.557 37.557 42.055 -4.498 RESID 66 (D): H 7.293 7.293 7.977 -0.684 RESID 67 (G): N 110.131 110.131 111.884 -1.753 RESID 67 (G): CA 43.985 43.985 45.792 -1.807 RESID 67 (G): H 8.695 8.695 8.764 -0.069 RESID 68 (A): N 123.462 123.462 121.165 2.297 RESID 68 (A): HA 4.385 4.385 4.782 -0.398 RESID 68 (A): CA 49.065 49.065 50.921 -1.856 RESID 68 (A): CB 19.402 19.402 22.447 -3.045 RESID 68 (A): H 8.058 8.058 7.176 0.882 RESID 69 (D): N 116.343 116.343 117.376 -1.033 RESID 69 (D): HA 4.524 4.524 4.489 0.035 RESID 69 (D): CA 51.240 51.240 54.079 -2.839 RESID 69 (D): CB 39.076 39.076 42.777 -3.701 RESID 69 (D): H 8.721 8.721 8.533 0.188 RESID 70 (F): N 113.658 113.658 120.091 -6.433 RESID 70 (F): HA 4.648 4.648 4.872 -0.224 RESID 70 (F): CA 52.114 52.114 55.580 -3.466 RESID 70 (F): CB 38.375 38.375 41.585 -3.210 RESID 70 (F): H 5.865 5.865 7.142 -1.277 RESID 71 (L): N 119.766 119.766 121.774 -2.008 RESID 71 (L): HA 4.915 4.915 4.731 0.184 RESID 71 (L): CA 50.797 50.797 53.891 -3.094 RESID 71 (L): CB 41.482 41.482 44.243 -2.761 RESID 71 (L): H 7.964 7.964 8.533 -0.569 RESID 72 (I): N 123.675 123.675 124.816 -1.141 RESID 72 (I): HA 4.728 4.728 4.325 0.403 RESID 72 (I): CB 36.921 36.921 38.096 -1.175 RESID 72 (I): H 9.073 9.073 8.819 0.254 RESID 73 (C): N 125.409 125.409 127.101 -1.692 RESID 73 (C): HA 5.534 5.534 5.292 0.242 RESID 73 (C): CA 54.056 54.056 58.682 -4.626 RESID 73 (C): CB 27.753 27.753 27.560 0.193 RESID 73 (C): H 9.060 9.060 8.676 0.384 RESID 74 (V): N 114.408 114.408 118.461 -4.053 RESID 74 (V): HA 4.951 4.951 4.750 0.201 RESID 74 (V): CA 54.229 54.229 57.793 -3.564 RESID 74 (V): CB 29.675 29.675 34.297 -4.622 RESID 74 (V): H 7.938 7.938 8.874 -0.936 RESID 75 (P): HA 4.283 4.283 4.501 -0.218 RESID 75 (P): CA 60.889 60.889 62.362 -1.474 RESID 75 (P): CB 29.499 29.499 32.320 -2.821 RESID 76 (E): N 126.159 126.159 123.616 2.543 RESID 76 (E): HA 3.664 3.664 3.876 -0.212 RESID 76 (E): CA 58.112 58.112 59.565 -1.453 RESID 76 (E): CB 26.894 26.894 29.138 -2.244 RESID 76 (E): H 9.130 9.130 8.857 0.273 RESID 77 (E): N 117.145 117.145 120.087 -2.942 RESID 77 (E): HA 4.100 4.100 4.184 -0.084 RESID 77 (E): CA 55.734 55.734 57.843 -2.109 RESID 77 (E): CB 26.315 26.315 29.367 -3.052 RESID 77 (E): H 9.350 9.350 8.694 0.656 RESID 78 (A): N 120.398 120.398 119.509 0.889 RESID 78 (A): HA 4.699 4.699 4.668 0.031 RESID 78 (A): CB 18.962 18.962 19.825 -0.863 RESID 78 (A): H 8.044 8.044 7.822 0.222 RESID 79 (L): N 122.497 122.497 121.162 1.335 RESID 79 (L): HA 3.710 3.710 3.985 -0.275 RESID 79 (L): CA 56.837 56.837 57.977 -1.140 RESID 79 (L): CB 40.952 40.952 42.077 -1.125 RESID 79 (L): H 7.331 7.331 7.403 -0.072 RESID 80 (D): N 116.432 116.432 117.559 -1.127 RESID 80 (D): HA 4.357 4.357 4.506 -0.149 RESID 80 (D): CA 54.751 54.751 56.565 -1.814 RESID 80 (D): CB 38.534 38.534 40.683 -2.149 RESID 80 (D): H 8.305 8.305 8.550 -0.245 RESID 81 (R): N 119.433 119.433 120.881 -1.448 RESID 81 (R): HA 3.894 3.894 4.050 -0.156 RESID 81 (R): CA 56.473 56.473 59.255 -2.782 RESID 81 (R): CB 27.481 27.481 29.948 -2.467 RESID 81 (R): H 7.638 7.638 8.196 -0.558 RESID 82 (Y): N 116.397 116.397 117.261 -0.864 RESID 82 (Y): HA 3.830 3.830 4.343 -0.513 RESID 82 (Y): CA 61.170 61.170 61.741 -0.571 RESID 82 (Y): CB 37.031 37.031 38.112 -1.081 RESID 82 (Y): H 8.198 8.198 8.262 -0.064 RESID 83 (R): N 113.114 113.114 117.980 -4.866 RESID 83 (R): HA 3.728 3.728 4.210 -0.482 RESID 83 (R): CA 58.115 58.115 59.047 -0.932 RESID 83 (R): CB 28.107 28.107 30.042 -1.935 RESID 83 (R): H 8.151 8.151 7.653 0.498 RESID 84 (R): N 111.791 111.791 116.555 -4.764 RESID 84 (R): HA 4.386 4.386 4.372 0.014 RESID 84 (R): CA 52.335 52.335 56.631 -4.296 RESID 84 (R): CB 27.987 27.987 30.388 -2.401 RESID 84 (R): H 7.571 7.571 7.608 -0.037 RESID 85 (D): N 123.157 123.157 119.892 3.265 RESID 85 (D): HA 4.373 4.373 4.651 -0.278 RESID 85 (D): CA 52.852 52.852 54.330 -1.478 RESID 85 (D): CB 42.482 42.482 42.578 -0.096 RESID 85 (D): H 7.200 7.200 7.568 -0.368 RESID 86 (Y): N 123.389 123.389 126.150 -2.761 RESID 86 (Y): HA 4.092 4.092 4.329 -0.237 RESID 86 (Y): CA 58.674 58.674 61.536 -2.862 RESID 86 (Y): CB 35.801 35.801 38.999 -3.198 RESID 86 (Y): H 8.440 8.440 8.935 -0.495 RESID 87 (F): N 117.092 117.092 117.903 -0.811 RESID 87 (F): HA 4.378 4.378 4.406 -0.028 RESID 87 (F): CA 57.433 57.433 60.407 -2.974 RESID 87 (F): CB 37.442 37.442 39.835 -2.393 RESID 87 (F): H 7.931 7.931 8.485 -0.554 RESID 88 (W): N 121.396 121.396 119.130 2.266 RESID 88 (W): HA 3.798 3.798 4.624 -0.826 RESID 88 (W): CA 59.544 59.544 61.472 -1.928 RESID 88 (W): CB 26.293 26.293 29.303 -3.010 RESID 88 (W): H 9.757 9.757 9.110 0.647 RESID 89 (Q): N 117.760 117.760 119.983 -2.223 RESID 89 (Q): HA 4.393 4.393 3.967 0.425 RESID 89 (Q): CA 55.882 55.882 59.352 -3.470 RESID 89 (Q): CB 30.198 30.198 28.107 2.091 RESID 89 (Q): H 8.490 8.490 8.102 0.388 RESID 90 (T): N 118.285 118.285 113.601 4.684 RESID 90 (T): HA 3.686 3.686 4.013 -0.327 RESID 90 (T): CA 62.770 62.770 64.697 -1.927 RESID 90 (T): CB 66.664 66.664 68.700 -2.036 RESID 90 (T): H 7.932 7.932 8.050 -0.118 RESID 91 (Y): N 118.448 118.448 118.560 -0.112 RESID 91 (Y): HA 4.975 4.975 5.089 -0.114 RESID 91 (Y): CA 55.511 55.511 57.484 -1.973 RESID 91 (Y): CB 37.126 37.126 39.202 -2.076 RESID 91 (Y): H 8.009 8.009 7.731 0.278 RESID 92 (A): N 122.351 122.351 123.188 -0.837 RESID 92 (A): HA 3.843 3.843 4.226 -0.383 RESID 92 (A): CA 54.108 54.108 53.785 0.323 RESID 92 (A): CB 16.505 16.505 18.383 -1.878 RESID 92 (A): H 7.665 7.665 8.257 -0.592 RESID 93 (A): N 117.548 117.548 120.289 -2.741 RESID 93 (A): HA 3.702 3.702 3.873 -0.171 RESID 93 (A): CA 51.371 51.371 52.824 -1.453 RESID 93 (A): CB 14.292 14.292 18.088 -3.796 RESID 93 (A): H 8.275 8.275 8.040 0.235 RESID 94 (W): N 115.303 115.303 115.395 -0.092 RESID 94 (W): HA 4.669 4.669 4.856 -0.187 RESID 94 (W): CB 26.912 26.912 31.002 -4.090 RESID 94 (W): H 8.203 8.203 8.060 0.143 RESID 95 (I): N 120.680 120.680 121.589 -0.909 RESID 95 (I): HA 5.325 5.325 4.583 0.742 RESID 95 (I): CA 57.930 57.930 61.489 -3.558 RESID 95 (I): CB 36.508 36.508 37.473 -0.965 RESID 95 (I): H 7.153 7.153 7.683 -0.530 RESID 96 (Q): N 128.223 128.223 127.208 1.015 RESID 96 (Q): HA 4.691 4.691 4.931 -0.240 RESID 96 (Q): CB 28.885 28.885 29.640 -0.755 RESID 96 (Q): H 9.189 9.189 8.791 0.398 RESID 97 (P): HA 4.833 4.833 4.789 0.044 RESID 97 (P): CA 59.122 59.122 62.599 -3.477 RESID 97 (P): CB 29.515 29.515 32.632 -3.117 RESID 98 (M): N 120.815 120.815 119.351 1.464 RESID 98 (M): HA 4.116 4.116 4.430 -0.314 RESID 98 (M): CA 52.944 52.944 55.519 -2.575 RESID 98 (M): CB 30.981 30.981 33.204 -2.223 RESID 98 (M): H 8.551 8.551 8.308 0.243 RESID 99 (E): N 124.677 124.677 119.678 4.999 RESID 99 (E): HA 4.220 4.220 4.606 -0.386 RESID 99 (E): CA 53.952 53.952 55.624 -1.672 RESID 99 (E): CB 27.803 27.803 31.450 -3.647 RESID 99 (E): H 8.532 8.532 8.365 0.167 N HA C CA CB H RESID 3 (H): ----- -0.066 ----- -1.718 -5.078 ----- RESID 4 (E): 0.328 -0.158 ----- -2.227 -2.201 -0.303 RESID 5 (G): -1.732 ----- ----- -2.168 ----- -0.029 RESID 6 (E): 0.881 -0.089 ----- -1.727 -4.759 -0.104 RESID 7 (P): ----- 0.278 ----- -2.185 -1.083 ----- RESID 8 (V): 0.837 0.036 ----- -1.368 -3.742 0.313 RESID 9 (V): 2.950 -0.611 ----- 0.389 -3.799 -0.090 RESID 10 (G): 0.629 ----- ----- -3.719 ----- -0.000 RESID 11 (M): 0.565 ----- ----- -1.910 -3.086 0.167 RESID 12 (D): -0.565 -0.244 ----- ----- -5.900 0.278 RESID 13 (K): 1.130 -0.346 ----- -5.539 -3.561 -0.060 RESID 14 (S): -1.467 -0.575 ----- -2.301 -3.920 -0.871 RESID 15 (L): -2.073 -0.367 ----- -3.003 0.357 -1.208 RESID 16 (F): -2.404 -0.110 ----- -2.817 -1.012 -0.223 RESID 17 (A): -1.760 -0.713 ----- 0.279 -2.365 -0.014 RESID 18 (G): -0.014 ----- ----- -2.498 ----- -0.016 RESID 19 (N): -1.683 -0.281 ----- ----- -2.667 -0.029 RESID 20 (T): -1.897 0.066 ----- -3.229 -1.265 -0.481 RESID 21 (V): -2.409 -0.067 ----- -2.608 -2.901 0.479 RESID 22 (I): -3.114 -0.160 ----- -1.813 -0.129 -0.364 RESID 23 (R): -4.172 0.589 ----- -3.713 0.176 0.185 RESID 24 (E): 2.040 0.681 ----- -3.395 -2.175 -0.216 RESID 25 (I): -2.607 -0.192 ----- -3.126 -1.668 -0.444 RESID 26 (T): -0.847 0.171 ----- -3.683 -2.361 -0.264 RESID 27 (V): 1.259 -0.120 ----- -1.918 -5.113 0.485 RESID 28 (Q): 6.379 -0.428 ----- ----- -3.589 0.356 RESID 29 (P): ----- -0.218 ----- -1.979 -2.205 ----- RESID 30 (N): -4.384 0.124 ----- -2.391 -3.028 -0.236 RESID 31 (I): -4.536 0.140 ----- -2.547 -1.816 -0.038 RESID 32 (G): 3.454 ----- ----- -2.518 ----- 0.399 RESID 33 (L): -1.128 -0.638 ----- -0.530 -2.499 -0.516 RESID 34 (L): -0.651 0.272 ----- -3.215 -2.652 -0.181 RESID 35 (Y): -0.584 -0.130 ----- -2.825 -1.180 -1.389 RESID 36 (D): 1.189 -0.464 ----- -1.554 -4.297 0.130 RESID 37 (G): 2.115 ----- ----- -1.375 ----- -0.787 RESID 38 (M): -3.185 0.019 ----- -1.103 -2.456 -0.093 RESID 39 (F): 3.520 0.003 ----- -2.824 -2.463 0.859 RESID 40 (S): -3.166 0.018 ----- -2.953 -2.356 -0.439 RESID 41 (G): -0.708 ----- ----- -2.020 ----- 0.514 RESID 42 (C): -0.657 0.191 ----- ----- -1.761 -0.185 RESID 43 (T): -2.574 -0.304 ----- -2.208 -2.525 -0.970 RESID 44 (A): 1.164 -0.004 ----- -3.021 -2.262 0.924 RESID 45 (L): 0.904 -0.947 ----- -0.593 -3.514 -0.802 RESID 46 (E): 4.378 -0.184 ----- -1.815 -2.532 1.163 RESID 47 (K): -3.115 0.553 ----- -2.375 -0.269 -0.411 RESID 48 (L): 4.362 -0.627 ----- -3.615 -4.615 0.765 RESID 49 (I): 4.343 -0.617 ----- -1.813 -5.766 0.378 RESID 50 (L): 2.219 -0.812 ----- -3.135 -5.909 0.136 RESID 51 (T): -4.722 -0.340 ----- -2.935 -3.150 -1.721 RESID 52 (G): -2.452 ----- ----- -1.696 ----- 0.468 RESID 53 (E): 2.003 -0.398 ----- -1.529 -2.953 0.193 RESID 54 (D): -1.008 0.162 ----- -3.766 -4.261 0.251 RESID 55 (P): ----- 0.673 ----- -2.629 -1.286 ----- RESID 56 (S): -5.886 0.100 ----- -2.286 -1.878 -0.666 RESID 57 (A): 1.400 -0.325 ----- -2.239 -3.268 0.254 RESID 58 (Y): 0.222 -0.043 ----- -2.177 -1.196 -0.115 RESID 59 (S): -1.793 0.113 ----- -4.709 -0.968 0.605 RESID 60 (A): 3.947 -0.123 ----- ----- -1.131 -0.337 RESID 61 (G): 2.136 ----- ----- -4.225 ----- 0.821 RESID 62 (D): 1.993 -0.141 ----- ----- -3.318 0.894 RESID 63 (G): 2.015 ----- ----- -0.929 ----- 0.548 RESID 64 (L): 2.545 0.027 ----- -0.707 -1.980 -0.417 RESID 65 (R): -1.307 -0.596 ----- -2.237 -2.704 0.687 RESID 66 (D): -2.206 -0.416 ----- -2.336 -4.498 -0.684 RESID 67 (G): -1.753 ----- ----- -1.807 ----- -0.069 RESID 68 (A): 2.297 -0.398 ----- -1.856 -3.045 0.882 RESID 69 (D): -1.033 0.035 ----- -2.839 -3.701 0.188 RESID 70 (F): -6.433 -0.224 ----- -3.466 -3.210 -1.277 RESID 71 (L): -2.008 0.184 ----- -3.094 -2.761 -0.569 RESID 72 (I): -1.141 0.403 ----- ----- -1.175 0.254 RESID 73 (C): -1.692 0.242 ----- -4.626 0.193 0.384 RESID 74 (V): -4.053 0.201 ----- -3.564 -4.622 -0.936 RESID 75 (P): ----- -0.218 ----- -1.474 -2.821 ----- RESID 76 (E): 2.543 -0.212 ----- -1.453 -2.244 0.273 RESID 77 (E): -2.942 -0.084 ----- -2.109 -3.052 0.656 RESID 78 (A): 0.889 0.031 ----- ----- -0.863 0.222 RESID 79 (L): 1.335 -0.275 ----- -1.140 -1.125 -0.072 RESID 80 (D): -1.127 -0.149 ----- -1.814 -2.149 -0.245 RESID 81 (R): -1.448 -0.156 ----- -2.782 -2.467 -0.558 RESID 82 (Y): -0.864 -0.513 ----- -0.571 -1.081 -0.064 RESID 83 (R): -4.866 -0.482 ----- -0.932 -1.935 0.498 RESID 84 (R): -4.764 0.014 ----- -4.296 -2.401 -0.037 RESID 85 (D): 3.265 -0.278 ----- -1.478 -0.096 -0.368 RESID 86 (Y): -2.761 -0.237 ----- -2.862 -3.198 -0.495 RESID 87 (F): -0.811 -0.028 ----- -2.974 -2.393 -0.554 RESID 88 (W): 2.266 -0.826 ----- -1.928 -3.010 0.647 RESID 89 (Q): -2.223 0.425 ----- -3.470 2.091 0.388 RESID 90 (T): 4.684 -0.327 ----- -1.927 -2.036 -0.118 RESID 91 (Y): -0.112 -0.114 ----- -1.973 -2.076 0.278 RESID 92 (A): -0.837 -0.383 ----- 0.323 -1.878 -0.592 RESID 93 (A): -2.741 -0.171 ----- -1.453 -3.796 0.235 RESID 94 (W): -0.092 -0.187 ----- ----- -4.090 0.143 RESID 95 (I): -0.909 0.742 ----- -3.558 -0.965 -0.530 RESID 96 (Q): 1.015 -0.240 ----- ----- -0.755 0.398 RESID 97 (P): ----- 0.044 ----- -3.477 -3.117 ----- RESID 98 (M): 1.464 -0.314 ----- -2.575 -2.223 0.243 RESID 99 (E): 4.999 -0.386 ----- -1.672 -3.647 0.167 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 91 Average Difference: 0.327 +/- 2.655 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 87 Average Difference: 0.136 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.591 ppm Count: 88 Average Difference: 2.350 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 2.896 ppm Count: 88 Average Difference: 2.506 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 91 Average Difference: 0.034 +/- 0.551 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.279 0.094 RESID 2 (S): CA 55.756 55.756 57.456 -1.700 RESID 2 (S): CB 61.143 61.143 63.982 -2.839 RESID 3 (H): HA 4.613 4.613 4.355 0.258 RESID 3 (H): CA 52.991 52.991 56.076 -3.085 RESID 3 (H): CB 26.607 26.607 29.837 -3.230 RESID 4 (E): N 122.124 122.124 120.740 1.384 RESID 4 (E): HA 4.171 4.171 4.324 -0.153 RESID 4 (E): CA 54.441 54.441 56.670 -2.229 RESID 4 (E): CB 27.585 27.585 30.302 -2.717 RESID 4 (E): H 8.415 8.415 8.447 -0.032 RESID 5 (G): N 110.434 110.434 110.715 -0.281 RESID 5 (G): CA 42.610 42.610 44.537 -1.927 RESID 5 (G): H 8.488 8.488 8.417 0.071 RESID 6 (E): N 121.376 121.376 122.129 -0.753 RESID 6 (E): HA 4.560 4.560 4.246 0.314 RESID 6 (E): CA 51.629 51.629 55.138 -3.509 RESID 6 (E): CB 26.998 26.998 30.312 -3.314 RESID 6 (E): H 7.954 7.954 8.403 -0.449 RESID 7 (P): HA 4.464 4.464 4.377 0.087 RESID 7 (P): CA 60.517 60.517 62.847 -2.330 RESID 7 (P): CB 29.486 29.486 30.961 -1.475 RESID 8 (V): N 120.493 120.493 121.550 -1.057 RESID 8 (V): HA 4.387 4.387 4.314 0.073 RESID 8 (V): CA 58.483 58.483 60.472 -1.989 RESID 8 (V): CB 31.177 31.177 35.852 -4.675 RESID 8 (V): H 8.177 8.177 7.407 0.770 RESID 9 (V): N 124.516 124.516 126.806 -2.290 RESID 9 (V): HA 4.024 4.024 4.304 -0.280 RESID 9 (V): CA 60.336 60.336 63.494 -3.158 RESID 9 (V): CB 29.995 29.995 32.063 -2.068 RESID 9 (V): H 8.246 8.246 8.631 -0.385 RESID 10 (G): N 114.968 114.968 116.537 -1.569 RESID 10 (G): CA 42.318 42.318 44.963 -2.645 RESID 10 (G): H 8.595 8.595 8.621 -0.026 RESID 11 (M): N 120.532 120.532 120.791 -0.259 RESID 11 (M): CA 53.802 53.802 58.454 -4.652 RESID 11 (M): CB 30.698 30.698 31.845 -1.147 RESID 11 (M): H 8.320 8.320 8.411 -0.091 RESID 12 (D): N 120.515 120.515 122.526 -2.011 RESID 12 (D): HA 4.637 4.637 4.744 -0.107 RESID 12 (D): CB 38.090 38.090 40.672 -2.583 RESID 12 (D): H 8.261 8.261 8.202 0.059 RESID 13 (K): N 123.685 123.685 126.697 -3.012 RESID 13 (K): HA 4.623 4.623 4.551 0.072 RESID 13 (K): CA 50.898 50.898 56.954 -6.056 RESID 13 (K): CB 30.003 30.003 31.853 -1.850 RESID 13 (K): H 8.579 8.579 8.082 0.497 RESID 14 (S): N 115.048 115.048 117.447 -2.399 RESID 14 (S): HA 4.447 4.447 4.994 -0.547 RESID 14 (S): CA 56.917 56.917 58.742 -1.825 RESID 14 (S): CB 61.536 61.536 63.641 -2.104 RESID 14 (S): H 8.507 8.507 8.677 -0.170 RESID 15 (L): N 119.294 119.294 116.948 2.346 RESID 15 (L): HA 3.989 3.989 4.768 -0.779 RESID 15 (L): CA 53.219 53.219 55.438 -2.219 RESID 15 (L): CB 39.813 39.813 40.740 -0.927 RESID 15 (L): H 6.908 6.908 8.239 -1.331 RESID 16 (F): N 117.103 117.103 121.559 -4.456 RESID 16 (F): HA 4.397 4.397 4.919 -0.522 RESID 16 (F): CA 56.719 56.719 58.528 -1.809 RESID 16 (F): CB 37.917 37.917 40.325 -2.408 RESID 16 (F): H 7.658 7.658 8.243 -0.585 RESID 17 (A): N 120.694 120.694 123.433 -2.739 RESID 17 (A): HA 3.964 3.964 4.554 -0.590 RESID 17 (A): CA 51.840 51.840 52.751 -0.910 RESID 17 (A): CB 15.004 15.004 16.906 -1.902 RESID 17 (A): H 7.514 7.514 8.193 -0.679 RESID 18 (G): N 110.007 110.007 110.734 -0.727 RESID 18 (G): CA 43.150 43.150 45.735 -2.585 RESID 18 (G): H 8.204 8.204 8.316 -0.112 RESID 19 (N): N 119.323 119.323 121.309 -1.986 RESID 19 (N): HA 4.733 4.733 5.094 -0.361 RESID 19 (N): CB 36.020 36.020 38.861 -2.841 RESID 19 (N): H 8.124 8.124 7.873 0.251 RESID 20 (T): N 116.844 116.844 117.136 -0.292 RESID 20 (T): HA 4.243 4.243 4.062 0.181 RESID 20 (T): CA 60.224 60.224 64.049 -3.825 RESID 20 (T): CB 66.167 66.167 67.932 -1.765 RESID 20 (T): H 8.400 8.400 8.823 -0.423 RESID 21 (V): N 117.661 117.661 118.360 -0.699 RESID 21 (V): HA 4.161 4.161 4.194 -0.033 RESID 21 (V): CA 59.739 59.739 61.275 -1.536 RESID 21 (V): CB 31.224 31.224 32.665 -1.441 RESID 21 (V): H 8.412 8.412 7.722 0.690 RESID 22 (I): N 120.465 120.465 122.579 -2.114 RESID 22 (I): HA 3.873 3.873 4.219 -0.346 RESID 22 (I): CA 59.860 59.860 60.744 -0.884 RESID 22 (I): CB 37.052 37.052 38.688 -1.636 RESID 22 (I): H 7.300 7.300 7.480 -0.180 RESID 23 (R): N 122.168 122.168 125.725 -3.557 RESID 23 (R): HA 4.940 4.940 4.632 0.308 RESID 23 (R): CA 54.175 54.175 57.001 -2.826 RESID 23 (R): CB 30.921 30.921 31.380 -0.459 RESID 23 (R): H 8.328 8.328 8.591 -0.263 RESID 24 (E): N 117.968 117.968 117.063 0.905 RESID 24 (E): HA 5.100 5.100 4.990 0.110 RESID 24 (E): CA 51.948 51.948 55.525 -3.577 RESID 24 (E): CB 30.737 30.737 33.250 -2.513 RESID 24 (E): H 7.474 7.474 7.668 -0.194 RESID 25 (I): N 121.135 121.135 124.767 -3.632 RESID 25 (I): HA 4.205 4.205 4.437 -0.232 RESID 25 (I): CA 57.149 57.149 60.551 -3.402 RESID 25 (I): CB 39.882 39.882 40.080 -0.198 RESID 25 (I): H 7.591 7.591 8.053 -0.462 RESID 26 (T): N 122.935 122.935 123.509 -0.574 RESID 26 (T): HA 4.999 4.999 4.526 0.473 RESID 26 (T): CA 59.185 59.185 62.494 -3.309 RESID 26 (T): CB 67.259 67.259 68.099 -0.840 RESID 26 (T): H 8.243 8.243 8.499 -0.256 RESID 27 (V): N 124.220 124.220 126.834 -2.614 RESID 27 (V): HA 4.421 4.421 4.241 0.180 RESID 27 (V): CA 58.144 58.144 61.845 -3.701 RESID 27 (V): CB 30.727 30.727 32.658 -1.931 RESID 27 (V): H 9.216 9.216 8.790 0.426 RESID 28 (Q): N 129.280 129.280 120.223 9.057 RESID 28 (Q): HA 4.702 4.702 5.087 -0.385 RESID 28 (Q): CB 25.480 25.480 31.064 -5.584 RESID 28 (Q): H 8.782 8.782 8.582 0.200 RESID 29 (P): HA 3.457 3.457 3.254 0.203 RESID 29 (P): CA 60.712 60.712 62.347 -1.635 RESID 29 (P): CB 30.122 30.122 32.221 -2.099 RESID 30 (N): N 113.396 113.396 117.595 -4.199 RESID 30 (N): HA 4.329 4.329 4.162 0.167 RESID 30 (N): CA 51.999 51.999 54.481 -2.482 RESID 30 (N): CB 34.627 34.627 37.159 -2.532 RESID 30 (N): H 8.199 8.199 8.536 -0.337 RESID 31 (I): N 115.907 115.907 119.092 -3.185 RESID 31 (I): HA 4.395 4.395 4.290 0.105 RESID 31 (I): CA 57.434 57.434 60.559 -3.125 RESID 31 (I): CB 36.859 36.859 38.749 -1.890 RESID 31 (I): H 8.201 8.201 7.934 0.267 RESID 32 (G): N 111.217 111.217 110.685 0.532 RESID 32 (G): CA 41.729 41.729 44.296 -2.567 RESID 32 (G): H 7.998 7.998 7.823 0.175 RESID 33 (L): N 120.007 120.007 122.652 -2.645 RESID 33 (L): HA 3.880 3.880 4.365 -0.485 RESID 33 (L): CA 53.595 53.595 55.506 -1.911 RESID 33 (L): CB 40.528 40.528 42.749 -2.221 RESID 33 (L): H 7.820 7.820 8.306 -0.486 RESID 34 (L): N 128.106 128.106 127.607 0.499 RESID 34 (L): HA 4.485 4.485 4.370 0.115 RESID 34 (L): CA 51.078 51.078 53.520 -2.442 RESID 34 (L): CB 37.447 37.447 40.149 -2.702 RESID 34 (L): H 8.551 8.551 8.506 0.045 RESID 35 (Y): N 121.473 121.473 120.844 0.629 RESID 35 (Y): HA 4.240 4.240 4.305 -0.065 RESID 35 (Y): CA 53.814 53.814 55.952 -2.138 RESID 35 (Y): CB 36.868 36.868 38.977 -2.109 RESID 35 (Y): H 6.363 6.363 7.645 -1.282 RESID 36 (D): N 119.590 119.590 122.228 -2.638 RESID 36 (D): HA 3.980 3.980 4.501 -0.521 RESID 36 (D): CA 52.760 52.760 55.314 -2.554 RESID 36 (D): CB 37.119 37.119 40.530 -3.411 RESID 36 (D): H 8.573 8.573 8.488 0.085 RESID 37 (G): N 108.636 108.636 115.058 -6.422 RESID 37 (G): CA 44.335 44.335 44.785 -0.450 RESID 37 (G): H 7.903 7.903 8.558 -0.655 RESID 38 (M): N 120.339 120.339 119.662 0.677 RESID 38 (M): HA 3.631 3.631 3.583 0.048 RESID 38 (M): CA 56.101 56.101 58.188 -2.087 RESID 38 (M): CB 29.166 29.166 31.236 -2.070 RESID 38 (M): H 7.873 7.873 7.138 0.735 RESID 39 (F): N 115.430 115.430 111.420 4.010 RESID 39 (F): HA 4.908 4.908 4.897 0.011 RESID 39 (F): CA 52.898 52.898 55.226 -2.328 RESID 39 (F): CB 36.647 36.647 37.900 -1.252 RESID 39 (F): H 8.504 8.504 7.493 1.011 RESID 40 (S): N 113.647 113.647 117.023 -3.376 RESID 40 (S): HA 4.238 4.238 4.317 -0.079 RESID 40 (S): CA 56.954 56.954 60.297 -3.343 RESID 40 (S): CB 60.458 60.458 63.412 -2.954 RESID 40 (S): H 7.264 7.264 7.400 -0.136 RESID 41 (G): N 115.225 115.225 114.303 0.922 RESID 41 (G): CA 42.941 42.941 45.543 -2.602 RESID 41 (G): H 9.110 9.110 8.677 0.433 RESID 42 (C): N 120.385 120.385 122.162 -1.777 RESID 42 (C): HA 4.761 4.761 4.635 0.126 RESID 42 (C): CB 23.867 23.867 25.079 -1.212 RESID 42 (C): H 7.929 7.929 8.060 -0.131 RESID 43 (T): N 113.920 113.920 115.564 -1.644 RESID 43 (T): HA 3.863 3.863 4.163 -0.300 RESID 43 (T): CA 61.663 61.663 64.548 -2.885 RESID 43 (T): CB 66.027 66.027 68.676 -2.649 RESID 43 (T): H 7.495 7.495 7.942 -0.447 RESID 44 (A): N 123.479 123.479 122.007 1.472 RESID 44 (A): HA 4.477 4.477 4.485 -0.008 RESID 44 (A): CA 48.198 48.198 51.430 -3.232 RESID 44 (A): CB 17.096 17.096 19.422 -2.326 RESID 44 (A): H 8.551 8.551 8.045 0.506 RESID 45 (L): N 121.070 121.070 121.528 -0.458 RESID 45 (L): HA 3.981 3.981 4.369 -0.388 RESID 45 (L): CA 53.838 53.838 55.342 -1.504 RESID 45 (L): CB 40.243 40.243 41.595 -1.352 RESID 45 (L): H 6.819 6.819 7.778 -0.959 RESID 46 (E): N 128.627 128.627 124.450 4.177 RESID 46 (E): HA 4.511 4.511 4.654 -0.143 RESID 46 (E): CA 54.357 54.357 56.131 -1.774 RESID 46 (E): CB 29.883 29.883 31.887 -2.004 RESID 46 (E): H 9.401 9.401 8.085 1.316 RESID 47 (K): N 116.297 116.297 119.312 -3.015 RESID 47 (K): HA 5.128 5.128 5.022 0.106 RESID 47 (K): CA 52.808 52.808 54.777 -1.969 RESID 47 (K): CB 35.325 35.325 36.677 -1.352 RESID 47 (K): H 7.171 7.171 7.665 -0.494 RESID 48 (L): N 125.474 125.474 124.151 1.323 RESID 48 (L): HA 4.403 4.403 4.915 -0.512 RESID 48 (L): CA 50.489 50.489 54.174 -3.685 RESID 48 (L): CB 41.991 41.991 46.352 -4.361 RESID 48 (L): H 8.715 8.715 8.773 -0.058 RESID 49 (I): N 127.246 127.246 122.891 4.355 RESID 49 (I): HA 4.145 4.145 4.740 -0.595 RESID 49 (I): CA 58.314 58.314 59.960 -1.646 RESID 49 (I): CB 36.125 36.125 42.699 -6.574 RESID 49 (I): H 9.131 9.131 8.952 0.179 RESID 50 (L): N 128.685 128.685 123.864 4.821 RESID 50 (L): HA 4.417 4.417 5.141 -0.724 RESID 50 (L): CA 50.414 50.414 54.004 -3.590 RESID 50 (L): CB 36.390 36.390 44.185 -7.795 RESID 50 (L): H 8.553 8.553 8.587 -0.034 RESID 51 (T): N 109.751 109.751 116.121 -6.370 RESID 51 (T): HA 3.935 3.935 4.437 -0.502 RESID 51 (T): CA 60.194 60.194 61.795 -1.601 RESID 51 (T): CB 66.107 66.107 67.369 -1.262 RESID 51 (T): H 6.964 6.964 8.929 -1.965 RESID 52 (G): N 108.656 108.656 109.941 -1.285 RESID 52 (G): CA 42.432 42.432 45.098 -2.666 RESID 52 (G): H 8.409 8.409 7.689 0.720 RESID 53 (E): N 119.733 119.733 122.736 -3.003 RESID 53 (E): HA 4.061 4.061 4.393 -0.332 RESID 53 (E): CA 54.296 54.296 56.712 -2.416 RESID 53 (E): CB 27.425 27.425 30.107 -2.682 RESID 53 (E): H 8.741 8.741 8.888 -0.147 RESID 54 (D): N 118.231 118.231 116.473 1.758 RESID 54 (D): HA 5.035 5.035 4.968 0.067 RESID 54 (D): CA 46.882 46.882 51.030 -4.148 RESID 54 (D): CB 39.822 39.822 43.875 -4.053 RESID 54 (D): H 8.309 8.309 8.036 0.273 RESID 55 (P): HA 3.920 3.920 3.213 0.707 RESID 55 (P): CA 61.140 61.140 63.991 -2.851 RESID 55 (P): CB 30.606 30.606 31.752 -1.146 RESID 56 (S): N 108.966 108.966 114.763 -5.797 RESID 56 (S): HA 4.494 4.494 4.229 0.265 RESID 56 (S): CA 57.752 57.752 60.711 -2.959 RESID 56 (S): CB 60.574 60.574 62.495 -1.921 RESID 56 (S): H 7.998 7.998 8.328 -0.330 RESID 57 (A): N 123.346 123.346 123.392 -0.046 RESID 57 (A): HA 4.197 4.197 4.294 -0.097 RESID 57 (A): CA 49.452 49.452 53.023 -3.571 RESID 57 (A): CB 17.341 17.341 19.196 -1.855 RESID 57 (A): H 7.770 7.770 7.395 0.375 RESID 58 (Y): N 118.640 118.640 116.072 2.568 RESID 58 (Y): HA 4.844 4.844 4.825 0.019 RESID 58 (Y): CA 54.841 54.841 57.770 -2.929 RESID 58 (Y): CB 39.626 39.626 42.125 -2.499 RESID 58 (Y): H 7.878 7.878 7.549 0.329 RESID 59 (S): N 118.841 118.841 114.674 4.167 RESID 59 (S): HA 4.584 4.584 4.839 -0.255 RESID 59 (S): CA 54.332 54.332 57.221 -2.889 RESID 59 (S): CB 62.866 62.866 65.073 -2.207 RESID 59 (S): H 9.289 9.289 8.638 0.651 RESID 60 (A): N 125.034 125.034 121.457 3.577 RESID 60 (A): HA 4.726 4.726 4.741 -0.015 RESID 60 (A): CB 20.233 20.233 20.748 -0.515 RESID 60 (A): H 7.473 7.473 8.065 -0.592 RESID 61 (G): N 109.267 109.267 107.979 1.288 RESID 61 (G): CA 41.504 41.504 44.375 -2.871 RESID 61 (G): H 9.368 9.368 8.476 0.892 RESID 62 (D): N 121.898 121.898 119.758 2.140 RESID 62 (D): HA 4.673 4.673 4.542 0.131 RESID 62 (D): CB 38.468 38.468 41.019 -2.551 RESID 62 (D): H 9.236 9.236 8.494 0.742 RESID 63 (G): N 111.438 111.438 107.312 4.126 RESID 63 (G): CA 43.099 43.099 44.322 -1.223 RESID 63 (G): H 8.774 8.774 7.974 0.800 RESID 64 (L): N 125.900 125.900 121.966 3.934 RESID 64 (L): HA 4.169 4.169 4.035 0.134 RESID 64 (L): CA 56.103 56.103 56.943 -0.840 RESID 64 (L): CB 40.431 40.431 42.282 -1.851 RESID 64 (L): H 7.483 7.483 7.686 -0.203 RESID 65 (R): N 111.696 111.696 113.440 -1.744 RESID 65 (R): HA 4.057 4.057 4.605 -0.548 RESID 65 (R): CA 51.787 51.787 54.049 -2.262 RESID 65 (R): CB 26.474 26.474 29.537 -3.063 RESID 65 (R): H 8.071 8.071 7.775 0.296 RESID 66 (D): N 120.559 120.559 122.671 -2.112 RESID 66 (D): HA 4.121 4.121 4.357 -0.236 RESID 66 (D): CA 53.462 53.462 56.320 -2.858 RESID 66 (D): CB 37.557 37.557 41.485 -3.928 RESID 66 (D): H 7.293 7.293 7.837 -0.544 RESID 67 (G): N 110.131 110.131 112.897 -2.766 RESID 67 (G): CA 43.985 43.985 45.537 -1.552 RESID 67 (G): H 8.695 8.695 8.569 0.126 RESID 68 (A): N 123.462 123.462 123.412 0.050 RESID 68 (A): HA 4.385 4.385 5.046 -0.661 RESID 68 (A): CA 49.065 49.065 51.103 -2.038 RESID 68 (A): CB 19.402 19.402 21.795 -2.393 RESID 68 (A): H 8.058 8.058 7.920 0.138 RESID 69 (D): N 116.343 116.343 117.424 -1.081 RESID 69 (D): HA 4.524 4.524 4.435 0.089 RESID 69 (D): CA 51.240 51.240 54.137 -2.897 RESID 69 (D): CB 39.076 39.076 43.123 -4.047 RESID 69 (D): H 8.721 8.721 8.570 0.151 RESID 70 (F): N 113.658 113.658 120.264 -6.606 RESID 70 (F): HA 4.648 4.648 4.857 -0.209 RESID 70 (F): CA 52.114 52.114 55.505 -3.391 RESID 70 (F): CB 38.375 38.375 40.866 -2.491 RESID 70 (F): H 5.865 5.865 7.222 -1.357 RESID 71 (L): N 119.766 119.766 121.713 -1.947 RESID 71 (L): HA 4.915 4.915 4.831 0.084 RESID 71 (L): CA 50.797 50.797 54.336 -3.539 RESID 71 (L): CB 41.482 41.482 44.607 -3.125 RESID 71 (L): H 7.964 7.964 8.443 -0.479 RESID 72 (I): N 123.675 123.675 123.170 0.505 RESID 72 (I): HA 4.728 4.728 4.818 -0.090 RESID 72 (I): CB 36.921 36.921 40.594 -3.674 RESID 72 (I): H 9.073 9.073 8.699 0.374 RESID 73 (C): N 125.409 125.409 124.355 1.054 RESID 73 (C): HA 5.534 5.534 5.606 -0.072 RESID 73 (C): CA 54.056 54.056 57.314 -3.258 RESID 73 (C): CB 27.753 27.753 30.886 -3.133 RESID 73 (C): H 9.060 9.060 8.454 0.606 RESID 74 (V): N 114.408 114.408 117.285 -2.877 RESID 74 (V): HA 4.951 4.951 4.754 0.197 RESID 74 (V): CA 54.229 54.229 57.571 -3.341 RESID 74 (V): CB 29.675 29.675 33.595 -3.920 RESID 74 (V): H 7.938 7.938 8.566 -0.628 RESID 75 (P): HA 4.283 4.283 4.621 -0.338 RESID 75 (P): CA 60.889 60.889 62.690 -1.801 RESID 75 (P): CB 29.499 29.499 32.555 -3.056 RESID 76 (E): N 126.159 126.159 123.477 2.682 RESID 76 (E): HA 3.664 3.664 3.842 -0.178 RESID 76 (E): CA 58.112 58.112 59.691 -1.579 RESID 76 (E): CB 26.894 26.894 28.634 -1.740 RESID 76 (E): H 9.130 9.130 8.897 0.233 RESID 77 (E): N 117.145 117.145 119.313 -2.168 RESID 77 (E): HA 4.100 4.100 4.114 -0.014 RESID 77 (E): CA 55.734 55.734 58.339 -2.605 RESID 77 (E): CB 26.315 26.315 29.294 -2.979 RESID 77 (E): H 9.350 9.350 8.703 0.647 RESID 78 (A): N 120.398 120.398 119.514 0.884 RESID 78 (A): HA 4.699 4.699 4.551 0.148 RESID 78 (A): CB 18.962 18.962 19.281 -0.319 RESID 78 (A): H 8.044 8.044 7.844 0.200 RESID 79 (L): N 122.497 122.497 121.878 0.619 RESID 79 (L): HA 3.710 3.710 3.868 -0.158 RESID 79 (L): CA 56.837 56.837 58.511 -1.674 RESID 79 (L): CB 40.952 40.952 41.837 -0.885 RESID 79 (L): H 7.331 7.331 7.585 -0.254 RESID 80 (D): N 116.432 116.432 117.663 -1.231 RESID 80 (D): HA 4.357 4.357 4.372 -0.015 RESID 80 (D): CA 54.751 54.751 57.764 -3.013 RESID 80 (D): CB 38.534 38.534 40.663 -2.129 RESID 80 (D): H 8.305 8.305 8.613 -0.308 RESID 81 (R): N 119.433 119.433 119.792 -0.359 RESID 81 (R): HA 3.894 3.894 4.092 -0.198 RESID 81 (R): CA 56.473 56.473 59.486 -3.013 RESID 81 (R): CB 27.481 27.481 30.188 -2.707 RESID 81 (R): H 7.638 7.638 7.942 -0.304 RESID 82 (Y): N 116.397 116.397 118.170 -1.773 RESID 82 (Y): HA 3.830 3.830 4.221 -0.391 RESID 82 (Y): CA 61.170 61.170 61.733 -0.563 RESID 82 (Y): CB 37.031 37.031 38.169 -1.138 RESID 82 (Y): H 8.198 8.198 8.691 -0.493 RESID 83 (R): N 113.114 113.114 117.187 -4.073 RESID 83 (R): HA 3.728 3.728 4.217 -0.489 RESID 83 (R): CA 58.115 58.115 58.909 -0.794 RESID 83 (R): CB 28.107 28.107 30.121 -2.014 RESID 83 (R): H 8.151 8.151 7.761 0.390 RESID 84 (R): N 111.791 111.791 116.267 -4.476 RESID 84 (R): HA 4.386 4.386 4.475 -0.089 RESID 84 (R): CA 52.335 52.335 55.926 -3.591 RESID 84 (R): CB 27.987 27.987 30.494 -2.506 RESID 84 (R): H 7.571 7.571 7.555 0.016 RESID 85 (D): N 123.157 123.157 119.966 3.191 RESID 85 (D): HA 4.373 4.373 4.591 -0.218 RESID 85 (D): CA 52.852 52.852 54.868 -2.016 RESID 85 (D): CB 42.482 42.482 42.130 0.352 RESID 85 (D): H 7.200 7.200 7.573 -0.373 RESID 86 (Y): N 123.389 123.389 120.004 3.385 RESID 86 (Y): HA 4.092 4.092 4.500 -0.408 RESID 86 (Y): CA 58.674 58.674 59.958 -1.284 RESID 86 (Y): CB 35.801 35.801 39.557 -3.756 RESID 86 (Y): H 8.440 8.440 8.563 -0.123 RESID 87 (F): N 117.092 117.092 120.610 -3.518 RESID 87 (F): HA 4.378 4.378 4.613 -0.235 RESID 87 (F): CA 57.433 57.433 59.144 -1.711 RESID 87 (F): CB 37.442 37.442 40.446 -3.004 RESID 87 (F): H 7.931 7.931 9.176 -1.245 RESID 88 (W): N 121.396 121.396 119.632 1.764 RESID 88 (W): HA 3.798 3.798 4.277 -0.479 RESID 88 (W): CA 59.544 59.544 60.590 -1.046 RESID 88 (W): CB 26.293 26.293 29.308 -3.015 RESID 88 (W): H 9.757 9.757 8.873 0.884 RESID 89 (Q): N 117.760 117.760 116.853 0.907 RESID 89 (Q): HA 4.393 4.393 4.023 0.370 RESID 89 (Q): CA 55.882 55.882 58.736 -2.854 RESID 89 (Q): CB 30.198 30.198 28.650 1.548 RESID 89 (Q): H 8.490 8.490 8.378 0.112 RESID 90 (T): N 118.285 118.285 114.964 3.321 RESID 90 (T): HA 3.686 3.686 3.992 -0.306 RESID 90 (T): CA 62.770 62.770 65.648 -2.878 RESID 90 (T): CB 66.664 66.664 68.283 -1.619 RESID 90 (T): H 7.932 7.932 7.791 0.141 RESID 91 (Y): N 118.448 118.448 120.243 -1.795 RESID 91 (Y): HA 4.975 4.975 4.703 0.272 RESID 91 (Y): CA 55.511 55.511 58.737 -3.226 RESID 91 (Y): CB 37.126 37.126 36.673 0.453 RESID 91 (Y): H 8.009 8.009 8.184 -0.175 RESID 92 (A): N 122.351 122.351 123.248 -0.897 RESID 92 (A): HA 3.843 3.843 4.178 -0.335 RESID 92 (A): CA 54.108 54.108 54.472 -0.364 RESID 92 (A): CB 16.505 16.505 18.038 -1.534 RESID 92 (A): H 7.665 7.665 7.631 0.034 RESID 93 (A): N 117.548 117.548 120.326 -2.778 RESID 93 (A): HA 3.702 3.702 3.887 -0.185 RESID 93 (A): CA 51.371 51.371 53.363 -1.992 RESID 93 (A): CB 14.292 14.292 17.905 -3.613 RESID 93 (A): H 8.275 8.275 7.993 0.282 RESID 94 (W): N 115.303 115.303 114.612 0.691 RESID 94 (W): HA 4.669 4.669 4.963 -0.294 RESID 94 (W): CB 26.912 26.912 30.819 -3.907 RESID 94 (W): H 8.203 8.203 7.843 0.360 RESID 95 (I): N 120.680 120.680 122.183 -1.503 RESID 95 (I): HA 5.325 5.325 4.182 1.143 RESID 95 (I): CA 57.930 57.930 61.202 -3.272 RESID 95 (I): CB 36.508 36.508 36.753 -0.245 RESID 95 (I): H 7.153 7.153 7.672 -0.519 RESID 96 (Q): N 128.223 128.223 126.359 1.864 RESID 96 (Q): HA 4.691 4.691 4.997 -0.306 RESID 96 (Q): CB 28.885 28.885 29.333 -0.448 RESID 96 (Q): H 9.189 9.189 8.189 1.000 RESID 97 (P): HA 4.833 4.833 4.880 -0.047 RESID 97 (P): CA 59.122 59.122 62.275 -3.153 RESID 97 (P): CB 29.515 29.515 32.827 -3.312 RESID 98 (M): N 120.815 120.815 118.937 1.878 RESID 98 (M): HA 4.116 4.116 4.489 -0.373 RESID 98 (M): CA 52.944 52.944 55.495 -2.551 RESID 98 (M): CB 30.981 30.981 33.201 -2.220 RESID 98 (M): H 8.551 8.551 8.024 0.527 RESID 99 (E): N 124.677 124.677 120.642 4.035 RESID 99 (E): HA 4.220 4.220 4.498 -0.278 RESID 99 (E): CA 53.952 53.952 56.044 -2.092 RESID 99 (E): CB 27.803 27.803 30.554 -2.751 RESID 99 (E): H 8.532 8.532 8.484 0.048 N HA C CA CB H RESID 3 (H): ----- 0.258 ----- -3.085 -3.230 ----- RESID 4 (E): 1.384 -0.153 ----- -2.229 -2.717 -0.032 RESID 5 (G): -0.281 ----- ----- -1.927 ----- 0.071 RESID 6 (E): -0.753 0.314 ----- -3.509 -3.314 -0.449 RESID 7 (P): ----- 0.087 ----- -2.330 -1.475 ----- RESID 8 (V): -1.057 0.073 ----- -1.989 -4.675 0.770 RESID 9 (V): -2.290 -0.280 ----- -3.158 -2.068 -0.385 RESID 10 (G): -1.569 ----- ----- -2.645 ----- -0.026 RESID 11 (M): -0.259 ----- ----- -4.652 -1.147 -0.091 RESID 12 (D): -2.011 -0.107 ----- ----- -2.583 0.059 RESID 13 (K): -3.012 0.072 ----- -6.056 -1.850 0.497 RESID 14 (S): -2.399 -0.547 ----- -1.825 -2.104 -0.170 RESID 15 (L): 2.346 -0.779 ----- -2.219 -0.927 -1.331 RESID 16 (F): -4.456 -0.522 ----- -1.809 -2.408 -0.585 RESID 17 (A): -2.739 -0.590 ----- -0.910 -1.902 -0.679 RESID 18 (G): -0.727 ----- ----- -2.585 ----- -0.112 RESID 19 (N): -1.986 -0.361 ----- ----- -2.841 0.251 RESID 20 (T): -0.292 0.181 ----- -3.825 -1.765 -0.423 RESID 21 (V): -0.699 -0.033 ----- -1.536 -1.441 0.690 RESID 22 (I): -2.114 -0.346 ----- -0.884 -1.636 -0.180 RESID 23 (R): -3.557 0.308 ----- -2.826 -0.459 -0.263 RESID 24 (E): 0.905 0.110 ----- -3.577 -2.513 -0.194 RESID 25 (I): -3.632 -0.232 ----- -3.402 -0.198 -0.462 RESID 26 (T): -0.574 0.473 ----- -3.309 -0.840 -0.256 RESID 27 (V): -2.614 0.180 ----- -3.701 -1.931 0.426 RESID 28 (Q): 9.057 -0.385 ----- ----- -5.584 0.200 RESID 29 (P): ----- 0.203 ----- -1.635 -2.099 ----- RESID 30 (N): -4.199 0.167 ----- -2.482 -2.532 -0.337 RESID 31 (I): -3.185 0.105 ----- -3.125 -1.890 0.267 RESID 32 (G): 0.532 ----- ----- -2.567 ----- 0.175 RESID 33 (L): -2.645 -0.485 ----- -1.911 -2.221 -0.486 RESID 34 (L): 0.499 0.115 ----- -2.442 -2.702 0.045 RESID 35 (Y): 0.629 -0.065 ----- -2.138 -2.109 -1.282 RESID 36 (D): -2.638 -0.521 ----- -2.554 -3.411 0.085 RESID 37 (G): -6.422 ----- ----- -0.450 ----- -0.655 RESID 38 (M): 0.677 0.048 ----- -2.087 -2.070 0.735 RESID 39 (F): 4.010 0.011 ----- -2.328 -1.252 1.011 RESID 40 (S): -3.376 -0.079 ----- -3.343 -2.954 -0.136 RESID 41 (G): 0.922 ----- ----- -2.602 ----- 0.433 RESID 42 (C): -1.777 0.126 ----- ----- -1.212 -0.131 RESID 43 (T): -1.644 -0.300 ----- -2.885 -2.649 -0.447 RESID 44 (A): 1.472 -0.008 ----- -3.232 -2.326 0.506 RESID 45 (L): -0.458 -0.388 ----- -1.504 -1.352 -0.959 RESID 46 (E): 4.177 -0.143 ----- -1.774 -2.004 1.316 RESID 47 (K): -3.015 0.106 ----- -1.969 -1.352 -0.494 RESID 48 (L): 1.323 -0.512 ----- -3.685 -4.361 -0.058 RESID 49 (I): 4.355 -0.595 ----- -1.646 -6.574 0.179 RESID 50 (L): 4.821 -0.724 ----- -3.590 -7.795 -0.034 RESID 51 (T): -6.370 -0.502 ----- -1.601 -1.262 -1.965 RESID 52 (G): -1.285 ----- ----- -2.666 ----- 0.720 RESID 53 (E): -3.003 -0.332 ----- -2.416 -2.682 -0.147 RESID 54 (D): 1.758 0.067 ----- -4.148 -4.053 0.273 RESID 55 (P): ----- 0.707 ----- -2.851 -1.146 ----- RESID 56 (S): -5.797 0.265 ----- -2.959 -1.921 -0.330 RESID 57 (A): -0.046 -0.097 ----- -3.571 -1.855 0.375 RESID 58 (Y): 2.568 0.019 ----- -2.929 -2.499 0.329 RESID 59 (S): 4.167 -0.255 ----- -2.889 -2.207 0.651 RESID 60 (A): 3.577 -0.015 ----- ----- -0.515 -0.592 RESID 61 (G): 1.288 ----- ----- -2.871 ----- 0.892 RESID 62 (D): 2.140 0.131 ----- ----- -2.551 0.742 RESID 63 (G): 4.126 ----- ----- -1.223 ----- 0.800 RESID 64 (L): 3.934 0.134 ----- -0.840 -1.851 -0.203 RESID 65 (R): -1.744 -0.548 ----- -2.262 -3.063 0.296 RESID 66 (D): -2.112 -0.236 ----- -2.858 -3.928 -0.544 RESID 67 (G): -2.766 ----- ----- -1.552 ----- 0.126 RESID 68 (A): 0.050 -0.661 ----- -2.038 -2.393 0.138 RESID 69 (D): -1.081 0.089 ----- -2.897 -4.047 0.151 RESID 70 (F): -6.606 -0.209 ----- -3.391 -2.491 -1.357 RESID 71 (L): -1.947 0.084 ----- -3.539 -3.125 -0.479 RESID 72 (I): 0.505 -0.090 ----- ----- -3.674 0.374 RESID 73 (C): 1.054 -0.072 ----- -3.258 -3.133 0.606 RESID 74 (V): -2.877 0.197 ----- -3.341 -3.920 -0.628 RESID 75 (P): ----- -0.338 ----- -1.801 -3.056 ----- RESID 76 (E): 2.682 -0.178 ----- -1.579 -1.740 0.233 RESID 77 (E): -2.168 -0.014 ----- -2.605 -2.979 0.647 RESID 78 (A): 0.884 0.148 ----- ----- -0.319 0.200 RESID 79 (L): 0.619 -0.158 ----- -1.674 -0.885 -0.254 RESID 80 (D): -1.231 -0.015 ----- -3.013 -2.129 -0.308 RESID 81 (R): -0.359 -0.198 ----- -3.013 -2.707 -0.304 RESID 82 (Y): -1.773 -0.391 ----- -0.563 -1.138 -0.493 RESID 83 (R): -4.073 -0.489 ----- -0.794 -2.014 0.390 RESID 84 (R): -4.476 -0.089 ----- -3.591 -2.506 0.016 RESID 85 (D): 3.191 -0.218 ----- -2.016 0.352 -0.373 RESID 86 (Y): 3.385 -0.408 ----- -1.284 -3.756 -0.123 RESID 87 (F): -3.518 -0.235 ----- -1.711 -3.004 -1.245 RESID 88 (W): 1.764 -0.479 ----- -1.046 -3.015 0.884 RESID 89 (Q): 0.907 0.370 ----- -2.854 1.548 0.112 RESID 90 (T): 3.321 -0.306 ----- -2.878 -1.619 0.141 RESID 91 (Y): -1.795 0.272 ----- -3.226 0.453 -0.175 RESID 92 (A): -0.897 -0.335 ----- -0.364 -1.534 0.034 RESID 93 (A): -2.778 -0.185 ----- -1.992 -3.613 0.282 RESID 94 (W): 0.691 -0.294 ----- ----- -3.907 0.360 RESID 95 (I): -1.503 1.143 ----- -3.272 -0.245 -0.519 RESID 96 (Q): 1.864 -0.306 ----- ----- -0.448 1.000 RESID 97 (P): ----- -0.047 ----- -3.153 -3.312 ----- RESID 98 (M): 1.878 -0.373 ----- -2.551 -2.220 0.527 RESID 99 (E): 4.035 -0.278 ----- -2.092 -2.751 0.048 DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 91 Average Difference: 0.430 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 87 Average Difference: 0.113 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.668 ppm Count: 88 Average Difference: 2.486 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 2.708 ppm Count: 88 Average Difference: 2.320 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 91 Average Difference: 0.018 +/- 0.571 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.484 -0.111 RESID 2 (S): CA 55.756 55.756 58.102 -2.346 RESID 2 (S): CB 61.143 61.143 64.240 -3.097 RESID 3 (H): HA 4.613 4.613 4.352 0.261 RESID 3 (H): CA 52.991 52.991 57.275 -4.284 RESID 3 (H): CB 26.607 26.607 29.620 -3.013 RESID 4 (E): N 122.124 122.124 121.990 0.134 RESID 4 (E): HA 4.171 4.171 4.477 -0.306 RESID 4 (E): CA 54.441 54.441 55.882 -1.441 RESID 4 (E): CB 27.585 27.585 31.404 -3.819 RESID 4 (E): H 8.415 8.415 8.300 0.115 RESID 5 (G): N 110.434 110.434 107.837 2.597 RESID 5 (G): CA 42.610 42.610 45.266 -2.656 RESID 5 (G): H 8.488 8.488 8.747 -0.259 RESID 6 (E): N 121.376 121.376 119.008 2.368 RESID 6 (E): HA 4.560 4.560 4.588 -0.028 RESID 6 (E): CA 51.629 51.629 52.378 -0.749 RESID 6 (E): CB 26.998 26.998 29.463 -2.465 RESID 6 (E): H 7.954 7.954 8.362 -0.408 RESID 7 (P): HA 4.464 4.464 4.065 0.399 RESID 7 (P): CA 60.517 60.517 62.271 -1.754 RESID 7 (P): CB 29.486 29.486 30.412 -0.926 RESID 8 (V): N 120.493 120.493 119.830 0.663 RESID 8 (V): HA 4.387 4.387 4.366 0.021 RESID 8 (V): CA 58.483 58.483 59.038 -0.555 RESID 8 (V): CB 31.177 31.177 35.525 -4.348 RESID 8 (V): H 8.177 8.177 7.784 0.393 RESID 9 (V): N 124.516 124.516 127.276 -2.760 RESID 9 (V): HA 4.024 4.024 4.495 -0.471 RESID 9 (V): CA 60.336 60.336 61.900 -1.563 RESID 9 (V): CB 29.995 29.995 29.715 0.280 RESID 9 (V): H 8.246 8.246 8.977 -0.731 RESID 10 (G): N 114.968 114.968 112.000 2.968 RESID 10 (G): CA 42.318 42.318 46.721 -4.402 RESID 10 (G): H 8.595 8.595 7.957 0.638 RESID 11 (M): N 120.532 120.532 116.765 3.767 RESID 11 (M): CA 53.802 53.802 56.021 -2.219 RESID 11 (M): CB 30.698 30.698 34.063 -3.365 RESID 11 (M): H 8.320 8.320 8.071 0.249 RESID 12 (D): N 120.515 120.515 121.058 -0.543 RESID 12 (D): HA 4.637 4.637 4.791 -0.154 RESID 12 (D): CB 38.090 38.090 42.183 -4.093 RESID 12 (D): H 8.261 8.261 8.014 0.247 RESID 13 (K): N 123.685 123.685 126.424 -2.739 RESID 13 (K): HA 4.623 4.623 4.721 -0.098 RESID 13 (K): CA 50.898 50.898 56.995 -6.097 RESID 13 (K): CB 30.003 30.003 32.208 -2.205 RESID 13 (K): H 8.579 8.579 8.739 -0.160 RESID 14 (S): N 115.048 115.048 118.593 -3.545 RESID 14 (S): HA 4.447 4.447 4.774 -0.327 RESID 14 (S): CA 56.917 56.917 59.859 -2.942 RESID 14 (S): CB 61.536 61.536 64.286 -2.750 RESID 14 (S): H 8.507 8.507 8.712 -0.205 RESID 15 (L): N 119.294 119.294 122.121 -2.827 RESID 15 (L): HA 3.989 3.989 4.310 -0.321 RESID 15 (L): CA 53.219 53.219 55.804 -2.585 RESID 15 (L): CB 39.813 39.813 39.609 0.204 RESID 15 (L): H 6.908 6.908 8.456 -1.548 RESID 16 (F): N 117.103 117.103 119.611 -2.508 RESID 16 (F): HA 4.397 4.397 4.501 -0.104 RESID 16 (F): CA 56.719 56.719 58.627 -1.908 RESID 16 (F): CB 37.917 37.917 38.650 -0.733 RESID 16 (F): H 7.658 7.658 7.744 -0.086 RESID 17 (A): N 120.694 120.694 121.738 -1.044 RESID 17 (A): HA 3.964 3.964 4.710 -0.746 RESID 17 (A): CA 51.840 51.840 51.340 0.500 RESID 17 (A): CB 15.004 15.004 17.831 -2.827 RESID 17 (A): H 7.514 7.514 7.361 0.153 RESID 18 (G): N 110.007 110.007 110.612 -0.605 RESID 18 (G): CA 43.150 43.150 45.668 -2.518 RESID 18 (G): H 8.204 8.204 8.172 0.032 RESID 19 (N): N 119.323 119.323 120.696 -1.373 RESID 19 (N): HA 4.733 4.733 4.895 -0.162 RESID 19 (N): CB 36.020 36.020 38.785 -2.764 RESID 19 (N): H 8.124 8.124 8.127 -0.003 RESID 20 (T): N 116.844 116.844 118.358 -1.514 RESID 20 (T): HA 4.243 4.243 4.426 -0.183 RESID 20 (T): CA 60.224 60.224 63.362 -3.139 RESID 20 (T): CB 66.167 66.167 68.186 -2.019 RESID 20 (T): H 8.400 8.400 8.743 -0.343 RESID 21 (V): N 117.661 117.661 117.218 0.443 RESID 21 (V): HA 4.161 4.161 4.195 -0.034 RESID 21 (V): CA 59.739 59.739 61.815 -2.075 RESID 21 (V): CB 31.224 31.224 33.447 -2.223 RESID 21 (V): H 8.412 8.412 7.636 0.776 RESID 22 (I): N 120.465 120.465 122.928 -2.463 RESID 22 (I): HA 3.873 3.873 4.254 -0.381 RESID 22 (I): CA 59.860 59.860 60.659 -0.799 RESID 22 (I): CB 37.052 37.052 38.174 -1.122 RESID 22 (I): H 7.300 7.300 7.396 -0.096 RESID 23 (R): N 122.168 122.168 127.376 -5.208 RESID 23 (R): HA 4.940 4.940 4.604 0.336 RESID 23 (R): CA 54.175 54.175 57.247 -3.072 RESID 23 (R): CB 30.921 30.921 31.107 -0.186 RESID 23 (R): H 8.328 8.328 8.570 -0.242 RESID 24 (E): N 117.968 117.968 117.413 0.555 RESID 24 (E): HA 5.100 5.100 4.896 0.204 RESID 24 (E): CA 51.948 51.948 55.203 -3.256 RESID 24 (E): CB 30.737 30.737 33.005 -2.268 RESID 24 (E): H 7.474 7.474 7.760 -0.286 RESID 25 (I): N 121.135 121.135 125.586 -4.451 RESID 25 (I): HA 4.205 4.205 4.385 -0.180 RESID 25 (I): CA 57.149 57.149 60.181 -3.032 RESID 25 (I): CB 39.882 39.882 39.831 0.051 RESID 25 (I): H 7.591 7.591 8.117 -0.526 RESID 26 (T): N 122.935 122.935 124.094 -1.159 RESID 26 (T): HA 4.999 4.999 4.521 0.478 RESID 26 (T): CA 59.185 59.185 63.229 -4.044 RESID 26 (T): CB 67.259 67.259 68.644 -1.385 RESID 26 (T): H 8.243 8.243 8.661 -0.418 RESID 27 (V): N 124.220 124.220 127.773 -3.553 RESID 27 (V): HA 4.421 4.421 4.497 -0.076 RESID 27 (V): CA 58.144 58.144 60.963 -2.819 RESID 27 (V): CB 30.727 30.727 33.405 -2.678 RESID 27 (V): H 9.216 9.216 9.208 0.008 RESID 28 (Q): N 129.280 129.280 127.004 2.276 RESID 28 (Q): HA 4.702 4.702 5.078 -0.376 RESID 28 (Q): CB 25.480 25.480 27.812 -2.332 RESID 28 (Q): H 8.782 8.782 8.708 0.074 RESID 29 (P): HA 3.457 3.457 3.407 0.050 RESID 29 (P): CA 60.712 60.712 62.080 -1.368 RESID 29 (P): CB 30.122 30.122 32.453 -2.332 RESID 30 (N): N 113.396 113.396 115.921 -2.525 RESID 30 (N): HA 4.329 4.329 4.207 0.122 RESID 30 (N): CA 51.999 51.999 54.601 -2.602 RESID 30 (N): CB 34.627 34.627 37.302 -2.675 RESID 30 (N): H 8.199 8.199 8.395 -0.196 RESID 31 (I): N 115.907 115.907 117.738 -1.831 RESID 31 (I): HA 4.395 4.395 4.346 0.049 RESID 31 (I): CA 57.434 57.434 60.017 -2.583 RESID 31 (I): CB 36.859 36.859 39.016 -2.157 RESID 31 (I): H 8.201 8.201 8.081 0.120 RESID 32 (G): N 111.217 111.217 105.704 5.513 RESID 32 (G): CA 41.729 41.729 44.299 -2.570 RESID 32 (G): H 7.998 7.998 7.603 0.395 RESID 33 (L): N 120.007 120.007 120.994 -0.987 RESID 33 (L): HA 3.880 3.880 4.531 -0.651 RESID 33 (L): CA 53.595 53.595 55.217 -1.622 RESID 33 (L): CB 40.528 40.528 43.276 -2.748 RESID 33 (L): H 7.820 7.820 8.538 -0.718 RESID 34 (L): N 128.106 128.106 128.497 -0.391 RESID 34 (L): HA 4.485 4.485 4.257 0.228 RESID 34 (L): CA 51.078 51.078 54.146 -3.068 RESID 34 (L): CB 37.447 37.447 40.037 -2.590 RESID 34 (L): H 8.551 8.551 8.498 0.053 RESID 35 (Y): N 121.473 121.473 121.546 -0.073 RESID 35 (Y): HA 4.240 4.240 4.465 -0.225 RESID 35 (Y): CA 53.814 53.814 55.456 -1.642 RESID 35 (Y): CB 36.868 36.868 38.059 -1.191 RESID 35 (Y): H 6.363 6.363 7.401 -1.038 RESID 36 (D): N 119.590 119.590 117.801 1.789 RESID 36 (D): HA 3.980 3.980 4.532 -0.552 RESID 36 (D): CA 52.760 52.760 53.849 -1.089 RESID 36 (D): CB 37.119 37.119 41.715 -4.596 RESID 36 (D): H 8.573 8.573 8.226 0.347 RESID 37 (G): N 108.636 108.636 111.628 -2.992 RESID 37 (G): CA 44.335 44.335 45.911 -1.576 RESID 37 (G): H 7.903 7.903 8.654 -0.751 RESID 38 (M): N 120.339 120.339 119.267 1.072 RESID 38 (M): HA 3.631 3.631 3.839 -0.208 RESID 38 (M): CA 56.101 56.101 57.416 -1.315 RESID 38 (M): CB 29.166 29.166 31.262 -2.096 RESID 38 (M): H 7.873 7.873 7.849 0.024 RESID 39 (F): N 115.430 115.430 113.249 2.181 RESID 39 (F): HA 4.908 4.908 4.815 0.093 RESID 39 (F): CA 52.898 52.898 55.471 -2.573 RESID 39 (F): CB 36.647 36.647 37.697 -1.050 RESID 39 (F): H 8.504 8.504 7.316 1.188 RESID 40 (S): N 113.647 113.647 117.534 -3.887 RESID 40 (S): HA 4.238 4.238 4.228 0.010 RESID 40 (S): CA 56.954 56.954 60.251 -3.297 RESID 40 (S): CB 60.458 60.458 62.873 -2.415 RESID 40 (S): H 7.264 7.264 7.529 -0.265 RESID 41 (G): N 115.225 115.225 114.370 0.855 RESID 41 (G): CA 42.941 42.941 45.188 -2.247 RESID 41 (G): H 9.110 9.110 8.361 0.749 RESID 42 (C): N 120.385 120.385 123.166 -2.781 RESID 42 (C): HA 4.761 4.761 4.644 0.117 RESID 42 (C): CB 23.867 23.867 25.028 -1.161 RESID 42 (C): H 7.929 7.929 8.340 -0.411 RESID 43 (T): N 113.920 113.920 114.807 -0.887 RESID 43 (T): HA 3.863 3.863 4.126 -0.263 RESID 43 (T): CA 61.663 61.663 64.294 -2.631 RESID 43 (T): CB 66.027 66.027 68.833 -2.806 RESID 43 (T): H 7.495 7.495 8.108 -0.613 RESID 44 (A): N 123.479 123.479 122.424 1.055 RESID 44 (A): HA 4.477 4.477 4.592 -0.115 RESID 44 (A): CA 48.198 48.198 51.121 -2.923 RESID 44 (A): CB 17.096 17.096 19.488 -2.393 RESID 44 (A): H 8.551 8.551 7.876 0.675 RESID 45 (L): N 121.070 121.070 120.183 0.887 RESID 45 (L): HA 3.981 3.981 4.441 -0.460 RESID 45 (L): CA 53.838 53.838 55.712 -1.874 RESID 45 (L): CB 40.243 40.243 42.621 -2.378 RESID 45 (L): H 6.819 6.819 7.579 -0.760 RESID 46 (E): N 128.627 128.627 124.441 4.186 RESID 46 (E): HA 4.511 4.511 4.594 -0.083 RESID 46 (E): CA 54.357 54.357 56.432 -2.075 RESID 46 (E): CB 29.883 29.883 32.558 -2.675 RESID 46 (E): H 9.401 9.401 8.471 0.930 RESID 47 (K): N 116.297 116.297 118.908 -2.611 RESID 47 (K): HA 5.128 5.128 5.023 0.105 RESID 47 (K): CA 52.808 52.808 54.489 -1.681 RESID 47 (K): CB 35.325 35.325 37.442 -2.117 RESID 47 (K): H 7.171 7.171 8.135 -0.964 RESID 48 (L): N 125.474 125.474 121.915 3.559 RESID 48 (L): HA 4.403 4.403 4.875 -0.472 RESID 48 (L): CA 50.489 50.489 54.585 -4.096 RESID 48 (L): CB 41.991 41.991 46.181 -4.190 RESID 48 (L): H 8.715 8.715 8.503 0.212 RESID 49 (I): N 127.246 127.246 122.142 5.104 RESID 49 (I): HA 4.145 4.145 4.807 -0.662 RESID 49 (I): CA 58.314 58.314 59.994 -1.680 RESID 49 (I): CB 36.125 36.125 42.602 -6.477 RESID 49 (I): H 9.131 9.131 8.576 0.555 RESID 50 (L): N 128.685 128.685 126.378 2.307 RESID 50 (L): HA 4.417 4.417 5.377 -0.960 RESID 50 (L): CA 50.414 50.414 53.477 -3.062 RESID 50 (L): CB 36.390 36.390 43.770 -7.380 RESID 50 (L): H 8.553 8.553 8.549 0.004 RESID 51 (T): N 109.751 109.751 114.870 -5.119 RESID 51 (T): HA 3.935 3.935 4.441 -0.506 RESID 51 (T): CA 60.194 60.194 62.156 -1.962 RESID 51 (T): CB 66.107 66.107 68.875 -2.768 RESID 51 (T): H 6.964 6.964 8.465 -1.501 RESID 52 (G): N 108.656 108.656 110.561 -1.905 RESID 52 (G): CA 42.432 42.432 44.077 -1.645 RESID 52 (G): H 8.409 8.409 7.802 0.607 RESID 53 (E): N 119.733 119.733 118.990 0.743 RESID 53 (E): HA 4.061 4.061 4.496 -0.435 RESID 53 (E): CA 54.296 54.296 56.207 -1.911 RESID 53 (E): CB 27.425 27.425 30.579 -3.154 RESID 53 (E): H 8.741 8.741 8.808 -0.067 RESID 54 (D): N 118.231 118.231 117.005 1.226 RESID 54 (D): HA 5.035 5.035 4.682 0.353 RESID 54 (D): CA 46.882 46.882 51.371 -4.489 RESID 54 (D): CB 39.822 39.822 43.764 -3.942 RESID 54 (D): H 8.309 8.309 8.003 0.306 RESID 55 (P): HA 3.920 3.920 4.128 -0.208 RESID 55 (P): CA 61.140 61.140 64.296 -3.156 RESID 55 (P): CB 30.606 30.606 31.873 -1.267 RESID 56 (S): N 108.966 108.966 115.928 -6.962 RESID 56 (S): HA 4.494 4.494 4.289 0.205 RESID 56 (S): CA 57.752 57.752 61.158 -3.406 RESID 56 (S): CB 60.574 60.574 62.891 -2.317 RESID 56 (S): H 7.998 7.998 8.734 -0.736 RESID 57 (A): N 123.346 123.346 120.891 2.455 RESID 57 (A): HA 4.197 4.197 4.262 -0.065 RESID 57 (A): CA 49.452 49.452 52.398 -2.946 RESID 57 (A): CB 17.341 17.341 19.407 -2.066 RESID 57 (A): H 7.770 7.770 7.475 0.295 RESID 58 (Y): N 118.640 118.640 116.624 2.016 RESID 58 (Y): HA 4.844 4.844 4.856 -0.012 RESID 58 (Y): CA 54.841 54.841 58.072 -3.232 RESID 58 (Y): CB 39.626 39.626 42.509 -2.883 RESID 58 (Y): H 7.878 7.878 7.603 0.275 RESID 59 (S): N 118.841 118.841 115.410 3.431 RESID 59 (S): HA 4.584 4.584 4.983 -0.399 RESID 59 (S): CA 54.332 54.332 57.384 -3.052 RESID 59 (S): CB 62.866 62.866 65.483 -2.617 RESID 59 (S): H 9.289 9.289 8.701 0.588 RESID 60 (A): N 125.034 125.034 120.415 4.619 RESID 60 (A): HA 4.726 4.726 4.550 0.176 RESID 60 (A): CB 20.233 20.233 19.051 1.182 RESID 60 (A): H 7.473 7.473 8.677 -1.204 RESID 61 (G): N 109.267 109.267 109.458 -0.191 RESID 61 (G): CA 41.504 41.504 47.341 -5.837 RESID 61 (G): H 9.368 9.368 8.606 0.762 RESID 62 (D): N 121.898 121.898 122.843 -0.945 RESID 62 (D): HA 4.673 4.673 4.752 -0.079 RESID 62 (D): CB 38.468 38.468 41.931 -3.463 RESID 62 (D): H 9.236 9.236 8.226 1.010 RESID 63 (G): N 111.438 111.438 108.121 3.317 RESID 63 (G): CA 43.099 43.099 45.024 -1.925 RESID 63 (G): H 8.774 8.774 8.476 0.298 RESID 64 (L): N 125.900 125.900 123.038 2.862 RESID 64 (L): HA 4.169 4.169 4.035 0.134 RESID 64 (L): CA 56.103 56.103 57.757 -1.654 RESID 64 (L): CB 40.431 40.431 42.040 -1.609 RESID 64 (L): H 7.483 7.483 7.583 -0.100 RESID 65 (R): N 111.696 111.696 114.961 -3.265 RESID 65 (R): HA 4.057 4.057 4.588 -0.531 RESID 65 (R): CA 51.787 51.787 56.056 -4.269 RESID 65 (R): CB 26.474 26.474 30.438 -3.963 RESID 65 (R): H 8.071 8.071 7.578 0.493 RESID 66 (D): N 120.559 120.559 120.364 0.195 RESID 66 (D): HA 4.121 4.121 4.392 -0.271 RESID 66 (D): CA 53.462 53.462 56.868 -3.406 RESID 66 (D): CB 37.557 37.557 41.130 -3.573 RESID 66 (D): H 7.293 7.293 7.955 -0.662 RESID 67 (G): N 110.131 110.131 111.881 -1.750 RESID 67 (G): CA 43.985 43.985 45.292 -1.307 RESID 67 (G): H 8.695 8.695 8.478 0.217 RESID 68 (A): N 123.462 123.462 123.352 0.110 RESID 68 (A): HA 4.385 4.385 4.804 -0.419 RESID 68 (A): CA 49.065 49.065 51.274 -2.209 RESID 68 (A): CB 19.402 19.402 21.663 -2.261 RESID 68 (A): H 8.058 8.058 7.988 0.070 RESID 69 (D): N 116.343 116.343 118.209 -1.866 RESID 69 (D): HA 4.524 4.524 4.624 -0.100 RESID 69 (D): CA 51.240 51.240 53.978 -2.738 RESID 69 (D): CB 39.076 39.076 43.161 -4.085 RESID 69 (D): H 8.721 8.721 8.541 0.180 RESID 70 (F): N 113.658 113.658 119.922 -6.264 RESID 70 (F): HA 4.648 4.648 4.795 -0.147 RESID 70 (F): CA 52.114 52.114 56.161 -4.047 RESID 70 (F): CB 38.375 38.375 40.571 -2.196 RESID 70 (F): H 5.865 5.865 7.425 -1.560 RESID 71 (L): N 119.766 119.766 120.269 -0.503 RESID 71 (L): HA 4.915 4.915 4.730 0.185 RESID 71 (L): CA 50.797 50.797 53.761 -2.964 RESID 71 (L): CB 41.482 41.482 46.480 -4.998 RESID 71 (L): H 7.964 7.964 7.860 0.104 RESID 72 (I): N 123.675 123.675 121.583 2.092 RESID 72 (I): HA 4.728 4.728 4.622 0.106 RESID 72 (I): CB 36.921 36.921 40.862 -3.942 RESID 72 (I): H 9.073 9.073 9.039 0.034 RESID 73 (C): N 125.409 125.409 126.177 -0.768 RESID 73 (C): HA 5.534 5.534 5.350 0.184 RESID 73 (C): CA 54.056 54.056 57.286 -3.230 RESID 73 (C): CB 27.753 27.753 28.843 -1.090 RESID 73 (C): H 9.060 9.060 8.503 0.557 RESID 74 (V): N 114.408 114.408 120.080 -5.672 RESID 74 (V): HA 4.951 4.951 4.768 0.183 RESID 74 (V): CA 54.229 54.229 57.545 -3.316 RESID 74 (V): CB 29.675 29.675 33.728 -4.053 RESID 74 (V): H 7.938 7.938 8.819 -0.881 RESID 75 (P): HA 4.283 4.283 4.650 -0.367 RESID 75 (P): CA 60.889 60.889 62.280 -1.391 RESID 75 (P): CB 29.499 29.499 32.904 -3.405 RESID 76 (E): N 126.159 126.159 122.167 3.992 RESID 76 (E): HA 3.664 3.664 3.935 -0.271 RESID 76 (E): CA 58.112 58.112 59.735 -1.623 RESID 76 (E): CB 26.894 26.894 28.884 -1.990 RESID 76 (E): H 9.130 9.130 8.854 0.276 RESID 77 (E): N 117.145 117.145 119.403 -2.258 RESID 77 (E): HA 4.100 4.100 4.131 -0.031 RESID 77 (E): CA 55.734 55.734 58.295 -2.561 RESID 77 (E): CB 26.315 26.315 29.424 -3.109 RESID 77 (E): H 9.350 9.350 8.744 0.606 RESID 78 (A): N 120.398 120.398 118.805 1.593 RESID 78 (A): HA 4.699 4.699 4.281 0.418 RESID 78 (A): CB 18.962 18.962 19.258 -0.296 RESID 78 (A): H 8.044 8.044 7.545 0.499 RESID 79 (L): N 122.497 122.497 121.464 1.033 RESID 79 (L): HA 3.710 3.710 4.042 -0.332 RESID 79 (L): CA 56.837 56.837 58.302 -1.465 RESID 79 (L): CB 40.952 40.952 41.755 -0.803 RESID 79 (L): H 7.331 7.331 7.596 -0.265 RESID 80 (D): N 116.432 116.432 118.192 -1.760 RESID 80 (D): HA 4.357 4.357 4.363 -0.006 RESID 80 (D): CA 54.751 54.751 57.014 -2.263 RESID 80 (D): CB 38.534 38.534 40.424 -1.890 RESID 80 (D): H 8.305 8.305 8.485 -0.180 RESID 81 (R): N 119.433 119.433 119.347 0.086 RESID 81 (R): HA 3.894 3.894 4.015 -0.121 RESID 81 (R): CA 56.473 56.473 59.071 -2.598 RESID 81 (R): CB 27.481 27.481 30.073 -2.592 RESID 81 (R): H 7.638 7.638 8.168 -0.530 RESID 82 (Y): N 116.397 116.397 116.698 -0.301 RESID 82 (Y): HA 3.830 3.830 4.203 -0.373 RESID 82 (Y): CA 61.170 61.170 61.282 -0.112 RESID 82 (Y): CB 37.031 37.031 38.360 -1.329 RESID 82 (Y): H 8.198 8.198 7.944 0.254 RESID 83 (R): N 113.114 113.114 118.484 -5.370 RESID 83 (R): HA 3.728 3.728 4.124 -0.396 RESID 83 (R): CA 58.115 58.115 58.966 -0.851 RESID 83 (R): CB 28.107 28.107 30.255 -2.148 RESID 83 (R): H 8.151 8.151 7.741 0.410 RESID 84 (R): N 111.791 111.791 116.887 -5.096 RESID 84 (R): HA 4.386 4.386 4.304 0.082 RESID 84 (R): CA 52.335 52.335 56.748 -4.413 RESID 84 (R): CB 27.987 27.987 29.894 -1.907 RESID 84 (R): H 7.571 7.571 7.961 -0.390 RESID 85 (D): N 123.157 123.157 121.545 1.612 RESID 85 (D): HA 4.373 4.373 4.765 -0.392 RESID 85 (D): CA 52.852 52.852 54.433 -1.581 RESID 85 (D): CB 42.482 42.482 42.404 0.078 RESID 85 (D): H 7.200 7.200 7.869 -0.669 RESID 86 (Y): N 123.389 123.389 128.005 -4.616 RESID 86 (Y): HA 4.092 4.092 4.294 -0.202 RESID 86 (Y): CA 58.674 58.674 61.520 -2.846 RESID 86 (Y): CB 35.801 35.801 38.974 -3.173 RESID 86 (Y): H 8.440 8.440 9.117 -0.677 RESID 87 (F): N 117.092 117.092 118.206 -1.114 RESID 87 (F): HA 4.378 4.378 4.354 0.024 RESID 87 (F): CA 57.433 57.433 58.060 -0.627 RESID 87 (F): CB 37.442 37.442 38.824 -1.382 RESID 87 (F): H 7.931 7.931 8.070 -0.139 RESID 88 (W): N 121.396 121.396 119.309 2.087 RESID 88 (W): HA 3.798 3.798 4.165 -0.367 RESID 88 (W): CA 59.544 59.544 60.452 -0.908 RESID 88 (W): CB 26.293 26.293 28.993 -2.700 RESID 88 (W): H 9.757 9.757 8.040 1.717 RESID 89 (Q): N 117.760 117.760 120.554 -2.794 RESID 89 (Q): HA 4.393 4.393 3.891 0.502 RESID 89 (Q): CA 55.882 55.882 59.418 -3.536 RESID 89 (Q): CB 30.198 30.198 27.934 2.264 RESID 89 (Q): H 8.490 8.490 8.158 0.332 RESID 90 (T): N 118.285 118.285 113.567 4.718 RESID 90 (T): HA 3.686 3.686 4.039 -0.353 RESID 90 (T): CA 62.770 62.770 65.038 -2.268 RESID 90 (T): CB 66.664 66.664 68.716 -2.052 RESID 90 (T): H 7.932 7.932 8.172 -0.240 RESID 91 (Y): N 118.448 118.448 117.977 0.471 RESID 91 (Y): HA 4.975 4.975 5.068 -0.093 RESID 91 (Y): CA 55.511 55.511 57.586 -2.075 RESID 91 (Y): CB 37.126 37.126 38.979 -1.853 RESID 91 (Y): H 8.009 8.009 7.702 0.307 RESID 92 (A): N 122.351 122.351 124.456 -2.105 RESID 92 (A): HA 3.843 3.843 4.005 -0.162 RESID 92 (A): CA 54.108 54.108 54.823 -0.715 RESID 92 (A): CB 16.505 16.505 18.156 -1.651 RESID 92 (A): H 7.665 7.665 7.970 -0.305 RESID 93 (A): N 117.548 117.548 119.160 -1.612 RESID 93 (A): HA 3.702 3.702 3.813 -0.111 RESID 93 (A): CA 51.371 51.371 53.170 -1.799 RESID 93 (A): CB 14.292 14.292 17.722 -3.430 RESID 93 (A): H 8.275 8.275 8.213 0.062 RESID 94 (W): N 115.303 115.303 115.228 0.075 RESID 94 (W): HA 4.669 4.669 4.917 -0.248 RESID 94 (W): CB 26.912 26.912 30.018 -3.106 RESID 94 (W): H 8.203 8.203 7.686 0.517 RESID 95 (I): N 120.680 120.680 121.236 -0.556 RESID 95 (I): HA 5.325 5.325 4.304 1.021 RESID 95 (I): CA 57.930 57.930 60.858 -2.928 RESID 95 (I): CB 36.508 36.508 38.525 -2.017 RESID 95 (I): H 7.153 7.153 7.294 -0.141 RESID 96 (Q): N 128.223 128.223 126.605 1.618 RESID 96 (Q): HA 4.691 4.691 4.933 -0.242 RESID 96 (Q): CB 28.885 28.885 29.503 -0.618 RESID 96 (Q): H 9.189 9.189 8.689 0.500 RESID 97 (P): HA 4.833 4.833 4.879 -0.046 RESID 97 (P): CA 59.122 59.122 62.645 -3.523 RESID 97 (P): CB 29.515 29.515 32.800 -3.285 RESID 98 (M): N 120.815 120.815 117.968 2.847 RESID 98 (M): HA 4.116 4.116 4.556 -0.440 RESID 98 (M): CA 52.944 52.944 55.169 -2.225 RESID 98 (M): CB 30.981 30.981 33.853 -2.872 RESID 98 (M): H 8.551 8.551 8.037 0.514 RESID 99 (E): N 124.677 124.677 120.054 4.623 RESID 99 (E): HA 4.220 4.220 4.536 -0.316 RESID 99 (E): CA 53.952 53.952 55.829 -1.877 RESID 99 (E): CB 27.803 27.803 30.291 -2.489 RESID 99 (E): H 8.532 8.532 8.384 0.148 N HA C CA CB H RESID 3 (H): ----- 0.261 ----- -4.284 -3.013 ----- RESID 4 (E): 0.134 -0.306 ----- -1.441 -3.819 0.115 RESID 5 (G): 2.597 ----- ----- -2.656 ----- -0.259 RESID 6 (E): 2.368 -0.028 ----- -0.749 -2.465 -0.408 RESID 7 (P): ----- 0.399 ----- -1.754 -0.926 ----- RESID 8 (V): 0.663 0.021 ----- -0.555 -4.348 0.393 RESID 9 (V): -2.760 -0.471 ----- -1.563 0.280 -0.731 RESID 10 (G): 2.968 ----- ----- -4.402 ----- 0.638 RESID 11 (M): 3.767 ----- ----- -2.219 -3.365 0.249 RESID 12 (D): -0.543 -0.154 ----- ----- -4.093 0.247 RESID 13 (K): -2.739 -0.098 ----- -6.097 -2.205 -0.160 RESID 14 (S): -3.545 -0.327 ----- -2.942 -2.750 -0.205 RESID 15 (L): -2.827 -0.321 ----- -2.585 0.204 -1.548 RESID 16 (F): -2.508 -0.104 ----- -1.908 -0.733 -0.086 RESID 17 (A): -1.044 -0.746 ----- 0.500 -2.827 0.153 RESID 18 (G): -0.605 ----- ----- -2.518 ----- 0.032 RESID 19 (N): -1.373 -0.162 ----- ----- -2.764 -0.003 RESID 20 (T): -1.514 -0.183 ----- -3.139 -2.019 -0.343 RESID 21 (V): 0.443 -0.034 ----- -2.075 -2.223 0.776 RESID 22 (I): -2.463 -0.381 ----- -0.799 -1.122 -0.096 RESID 23 (R): -5.208 0.336 ----- -3.072 -0.186 -0.242 RESID 24 (E): 0.555 0.204 ----- -3.256 -2.268 -0.286 RESID 25 (I): -4.451 -0.180 ----- -3.032 0.051 -0.526 RESID 26 (T): -1.159 0.478 ----- -4.044 -1.385 -0.418 RESID 27 (V): -3.553 -0.076 ----- -2.819 -2.678 0.008 RESID 28 (Q): 2.276 -0.376 ----- ----- -2.332 0.074 RESID 29 (P): ----- 0.050 ----- -1.368 -2.332 ----- RESID 30 (N): -2.525 0.122 ----- -2.602 -2.675 -0.196 RESID 31 (I): -1.831 0.049 ----- -2.583 -2.157 0.120 RESID 32 (G): 5.513 ----- ----- -2.570 ----- 0.395 RESID 33 (L): -0.987 -0.651 ----- -1.622 -2.748 -0.718 RESID 34 (L): -0.391 0.228 ----- -3.068 -2.590 0.053 RESID 35 (Y): -0.073 -0.225 ----- -1.642 -1.191 -1.038 RESID 36 (D): 1.789 -0.552 ----- -1.089 -4.596 0.347 RESID 37 (G): -2.992 ----- ----- -1.576 ----- -0.751 RESID 38 (M): 1.072 -0.208 ----- -1.315 -2.096 0.024 RESID 39 (F): 2.181 0.093 ----- -2.573 -1.050 1.188 RESID 40 (S): -3.887 0.010 ----- -3.297 -2.415 -0.265 RESID 41 (G): 0.855 ----- ----- -2.247 ----- 0.749 RESID 42 (C): -2.781 0.117 ----- ----- -1.161 -0.411 RESID 43 (T): -0.887 -0.263 ----- -2.631 -2.806 -0.613 RESID 44 (A): 1.055 -0.115 ----- -2.923 -2.393 0.675 RESID 45 (L): 0.887 -0.460 ----- -1.874 -2.378 -0.760 RESID 46 (E): 4.186 -0.083 ----- -2.075 -2.675 0.930 RESID 47 (K): -2.611 0.105 ----- -1.681 -2.117 -0.964 RESID 48 (L): 3.559 -0.472 ----- -4.096 -4.190 0.212 RESID 49 (I): 5.104 -0.662 ----- -1.680 -6.477 0.555 RESID 50 (L): 2.307 -0.960 ----- -3.062 -7.380 0.004 RESID 51 (T): -5.119 -0.506 ----- -1.962 -2.768 -1.501 RESID 52 (G): -1.905 ----- ----- -1.645 ----- 0.607 RESID 53 (E): 0.743 -0.435 ----- -1.911 -3.154 -0.067 RESID 54 (D): 1.226 0.353 ----- -4.489 -3.942 0.306 RESID 55 (P): ----- -0.208 ----- -3.156 -1.267 ----- RESID 56 (S): -6.962 0.205 ----- -3.406 -2.317 -0.736 RESID 57 (A): 2.455 -0.065 ----- -2.946 -2.066 0.295 RESID 58 (Y): 2.016 -0.012 ----- -3.232 -2.883 0.275 RESID 59 (S): 3.431 -0.399 ----- -3.052 -2.617 0.588 RESID 60 (A): 4.619 0.176 ----- ----- 1.182 -1.204 RESID 61 (G): -0.191 ----- ----- -5.837 ----- 0.762 RESID 62 (D): -0.945 -0.079 ----- ----- -3.463 1.010 RESID 63 (G): 3.317 ----- ----- -1.925 ----- 0.298 RESID 64 (L): 2.862 0.134 ----- -1.654 -1.609 -0.100 RESID 65 (R): -3.265 -0.531 ----- -4.269 -3.963 0.493 RESID 66 (D): 0.195 -0.271 ----- -3.406 -3.573 -0.662 RESID 67 (G): -1.750 ----- ----- -1.307 ----- 0.217 RESID 68 (A): 0.110 -0.419 ----- -2.209 -2.261 0.070 RESID 69 (D): -1.866 -0.100 ----- -2.738 -4.085 0.180 RESID 70 (F): -6.264 -0.147 ----- -4.047 -2.196 -1.560 RESID 71 (L): -0.503 0.185 ----- -2.964 -4.998 0.104 RESID 72 (I): 2.092 0.106 ----- ----- -3.942 0.034 RESID 73 (C): -0.768 0.184 ----- -3.230 -1.090 0.557 RESID 74 (V): -5.672 0.183 ----- -3.316 -4.053 -0.881 RESID 75 (P): ----- -0.367 ----- -1.391 -3.405 ----- RESID 76 (E): 3.992 -0.271 ----- -1.623 -1.990 0.276 RESID 77 (E): -2.258 -0.031 ----- -2.561 -3.109 0.606 RESID 78 (A): 1.593 0.418 ----- ----- -0.296 0.499 RESID 79 (L): 1.033 -0.332 ----- -1.465 -0.803 -0.265 RESID 80 (D): -1.760 -0.006 ----- -2.263 -1.890 -0.180 RESID 81 (R): 0.086 -0.121 ----- -2.598 -2.592 -0.530 RESID 82 (Y): -0.301 -0.373 ----- -0.112 -1.329 0.254 RESID 83 (R): -5.370 -0.396 ----- -0.851 -2.148 0.410 RESID 84 (R): -5.096 0.082 ----- -4.413 -1.907 -0.390 RESID 85 (D): 1.612 -0.392 ----- -1.581 0.078 -0.669 RESID 86 (Y): -4.616 -0.202 ----- -2.846 -3.173 -0.677 RESID 87 (F): -1.114 0.024 ----- -0.627 -1.382 -0.139 RESID 88 (W): 2.087 -0.367 ----- -0.908 -2.700 1.717 RESID 89 (Q): -2.794 0.502 ----- -3.536 2.264 0.332 RESID 90 (T): 4.718 -0.353 ----- -2.268 -2.052 -0.240 RESID 91 (Y): 0.471 -0.093 ----- -2.075 -1.853 0.307 RESID 92 (A): -2.105 -0.162 ----- -0.715 -1.651 -0.305 RESID 93 (A): -1.612 -0.111 ----- -1.799 -3.430 0.062 RESID 94 (W): 0.075 -0.248 ----- ----- -3.106 0.517 RESID 95 (I): -0.556 1.021 ----- -2.928 -2.017 -0.141 RESID 96 (Q): 1.618 -0.242 ----- ----- -0.618 0.500 RESID 97 (P): ----- -0.046 ----- -3.523 -3.285 ----- RESID 98 (M): 2.847 -0.440 ----- -2.225 -2.872 0.514 RESID 99 (E): 4.623 -0.316 ----- -1.877 -2.489 0.148 DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 91 Average Difference: 0.285 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 87 Average Difference: 0.123 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.693 ppm Count: 88 Average Difference: 2.434 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 2.776 ppm Count: 88 Average Difference: 2.367 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 91 Average Difference: 0.015 +/- 0.589 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.806 -0.433 RESID 2 (S): CA 55.756 55.756 58.909 -3.153 RESID 2 (S): CB 61.143 61.143 63.861 -2.718 RESID 3 (H): HA 4.613 4.613 4.619 -0.006 RESID 3 (H): CA 52.991 52.991 55.376 -2.385 RESID 3 (H): CB 26.607 26.607 30.409 -3.802 RESID 4 (E): N 122.124 122.124 119.986 2.138 RESID 4 (E): HA 4.171 4.171 4.439 -0.268 RESID 4 (E): CA 54.441 54.441 55.395 -0.953 RESID 4 (E): CB 27.585 27.585 30.896 -3.311 RESID 4 (E): H 8.415 8.415 8.488 -0.073 RESID 5 (G): N 110.434 110.434 109.153 1.281 RESID 5 (G): CA 42.610 42.610 44.867 -2.257 RESID 5 (G): H 8.488 8.488 8.306 0.182 RESID 6 (E): N 121.376 121.376 121.837 -0.461 RESID 6 (E): HA 4.560 4.560 4.473 0.087 RESID 6 (E): CA 51.629 51.629 53.788 -2.159 RESID 6 (E): CB 26.998 26.998 30.199 -3.201 RESID 6 (E): H 7.954 7.954 8.238 -0.284 RESID 7 (P): HA 4.464 4.464 4.555 -0.091 RESID 7 (P): CA 60.517 60.517 62.643 -2.126 RESID 7 (P): CB 29.486 29.486 30.786 -1.300 RESID 8 (V): N 120.493 120.493 118.617 1.876 RESID 8 (V): HA 4.387 4.387 4.175 0.212 RESID 8 (V): CA 58.483 58.483 59.757 -1.274 RESID 8 (V): CB 31.177 31.177 34.773 -3.596 RESID 8 (V): H 8.177 8.177 7.377 0.800 RESID 9 (V): N 124.516 124.516 121.010 3.506 RESID 9 (V): HA 4.024 4.024 4.081 -0.057 RESID 9 (V): CA 60.336 60.336 63.247 -2.911 RESID 9 (V): CB 29.995 29.995 32.944 -2.949 RESID 9 (V): H 8.246 8.246 8.586 -0.340 RESID 10 (G): N 114.968 114.968 113.632 1.336 RESID 10 (G): CA 42.318 42.318 46.087 -3.769 RESID 10 (G): H 8.595 8.595 8.635 -0.040 RESID 11 (M): N 120.532 120.532 119.091 1.441 RESID 11 (M): CA 53.802 53.802 56.113 -2.311 RESID 11 (M): CB 30.698 30.698 34.761 -4.063 RESID 11 (M): H 8.320 8.320 7.943 0.377 RESID 12 (D): N 120.515 120.515 121.911 -1.396 RESID 12 (D): HA 4.637 4.637 4.755 -0.118 RESID 12 (D): CB 38.090 38.090 41.561 -3.471 RESID 12 (D): H 8.261 8.261 8.314 -0.053 RESID 13 (K): N 123.685 123.685 124.497 -0.812 RESID 13 (K): HA 4.623 4.623 4.503 0.120 RESID 13 (K): CA 50.898 50.898 56.553 -5.655 RESID 13 (K): CB 30.003 30.003 32.354 -2.351 RESID 13 (K): H 8.579 8.579 8.775 -0.196 RESID 14 (S): N 115.048 115.048 111.941 3.107 RESID 14 (S): HA 4.447 4.447 4.593 -0.146 RESID 14 (S): CA 56.917 56.917 59.595 -2.678 RESID 14 (S): CB 61.536 61.536 62.966 -1.430 RESID 14 (S): H 8.507 8.507 8.298 0.209 RESID 15 (L): N 119.294 119.294 121.163 -1.869 RESID 15 (L): HA 3.989 3.989 4.553 -0.564 RESID 15 (L): CA 53.219 53.219 54.581 -1.362 RESID 15 (L): CB 39.813 39.813 41.511 -1.698 RESID 15 (L): H 6.908 6.908 7.746 -0.838 RESID 16 (F): N 117.103 117.103 120.661 -3.558 RESID 16 (F): HA 4.397 4.397 4.402 -0.005 RESID 16 (F): CA 56.719 56.719 59.987 -3.268 RESID 16 (F): CB 37.917 37.917 38.665 -0.748 RESID 16 (F): H 7.658 7.658 7.865 -0.207 RESID 17 (A): N 120.694 120.694 120.689 0.005 RESID 17 (A): HA 3.964 3.964 4.331 -0.367 RESID 17 (A): CA 51.840 51.840 52.812 -0.972 RESID 17 (A): CB 15.004 15.004 17.284 -2.280 RESID 17 (A): H 7.514 7.514 8.447 -0.933 RESID 18 (G): N 110.007 110.007 110.886 -0.879 RESID 18 (G): CA 43.150 43.150 45.099 -1.949 RESID 18 (G): H 8.204 8.204 8.108 0.096 RESID 19 (N): N 119.323 119.323 121.039 -1.716 RESID 19 (N): HA 4.733 4.733 5.084 -0.351 RESID 19 (N): CB 36.020 36.020 39.808 -3.788 RESID 19 (N): H 8.124 8.124 7.804 0.320 RESID 20 (T): N 116.844 116.844 115.976 0.868 RESID 20 (T): HA 4.243 4.243 4.298 -0.055 RESID 20 (T): CA 60.224 60.224 63.329 -3.105 RESID 20 (T): CB 66.167 66.167 68.968 -2.801 RESID 20 (T): H 8.400 8.400 8.906 -0.506 RESID 21 (V): N 117.661 117.661 119.906 -2.245 RESID 21 (V): HA 4.161 4.161 4.144 0.017 RESID 21 (V): CA 59.739 59.739 62.111 -2.372 RESID 21 (V): CB 31.224 31.224 33.168 -1.944 RESID 21 (V): H 8.412 8.412 8.470 -0.058 RESID 22 (I): N 120.465 120.465 123.022 -2.557 RESID 22 (I): HA 3.873 3.873 3.969 -0.096 RESID 22 (I): CA 59.860 59.860 62.014 -2.154 RESID 22 (I): CB 37.052 37.052 37.510 -0.458 RESID 22 (I): H 7.300 7.300 7.788 -0.488 RESID 23 (R): N 122.168 122.168 127.085 -4.917 RESID 23 (R): HA 4.940 4.940 4.552 0.388 RESID 23 (R): CA 54.175 54.175 56.712 -2.537 RESID 23 (R): CB 30.921 30.921 30.875 0.046 RESID 23 (R): H 8.328 8.328 8.399 -0.071 RESID 24 (E): N 117.968 117.968 117.813 0.155 RESID 24 (E): HA 5.100 5.100 4.908 0.192 RESID 24 (E): CA 51.948 51.948 55.144 -3.196 RESID 24 (E): CB 30.737 30.737 33.664 -2.927 RESID 24 (E): H 7.474 7.474 7.671 -0.197 RESID 25 (I): N 121.135 121.135 122.972 -1.837 RESID 25 (I): HA 4.205 4.205 4.582 -0.377 RESID 25 (I): CA 57.149 57.149 59.642 -2.493 RESID 25 (I): CB 39.882 39.882 41.157 -1.275 RESID 25 (I): H 7.591 7.591 8.066 -0.475 RESID 26 (T): N 122.935 122.935 123.237 -0.302 RESID 26 (T): HA 4.999 4.999 4.689 0.310 RESID 26 (T): CA 59.185 59.185 62.437 -3.252 RESID 26 (T): CB 67.259 67.259 69.229 -1.970 RESID 26 (T): H 8.243 8.243 8.498 -0.255 RESID 27 (V): N 124.220 124.220 123.090 1.130 RESID 27 (V): HA 4.421 4.421 4.485 -0.064 RESID 27 (V): CA 58.144 58.144 60.225 -2.081 RESID 27 (V): CB 30.727 30.727 35.118 -4.391 RESID 27 (V): H 9.216 9.216 8.856 0.360 RESID 28 (Q): N 129.280 129.280 123.827 5.453 RESID 28 (Q): HA 4.702 4.702 5.271 -0.569 RESID 28 (Q): CB 25.480 25.480 29.200 -3.720 RESID 28 (Q): H 8.782 8.782 8.676 0.106 RESID 29 (P): HA 3.457 3.457 3.123 0.334 RESID 29 (P): CA 60.712 60.712 62.405 -1.693 RESID 29 (P): CB 30.122 30.122 32.126 -2.004 RESID 30 (N): N 113.396 113.396 114.387 -0.991 RESID 30 (N): HA 4.329 4.329 4.185 0.144 RESID 30 (N): CA 51.999 51.999 54.674 -2.675 RESID 30 (N): CB 34.627 34.627 36.727 -2.100 RESID 30 (N): H 8.199 8.199 8.483 -0.284 RESID 31 (I): N 115.907 115.907 119.382 -3.475 RESID 31 (I): HA 4.395 4.395 4.340 0.055 RESID 31 (I): CA 57.434 57.434 60.423 -2.989 RESID 31 (I): CB 36.859 36.859 38.447 -1.588 RESID 31 (I): H 8.201 8.201 7.767 0.434 RESID 32 (G): N 111.217 111.217 111.594 -0.377 RESID 32 (G): CA 41.729 41.729 44.439 -2.710 RESID 32 (G): H 7.998 7.998 8.051 -0.053 RESID 33 (L): N 120.007 120.007 121.444 -1.437 RESID 33 (L): HA 3.880 3.880 4.528 -0.648 RESID 33 (L): CA 53.595 53.595 55.376 -1.780 RESID 33 (L): CB 40.528 40.528 42.895 -2.367 RESID 33 (L): H 7.820 7.820 8.248 -0.428 RESID 34 (L): N 128.106 128.106 121.071 7.035 RESID 34 (L): HA 4.485 4.485 4.517 -0.032 RESID 34 (L): CA 51.078 51.078 53.228 -2.150 RESID 34 (L): CB 37.447 37.447 41.603 -4.156 RESID 34 (L): H 8.551 8.551 8.350 0.201 RESID 35 (Y): N 121.473 121.473 119.051 2.422 RESID 35 (Y): HA 4.240 4.240 5.084 -0.844 RESID 35 (Y): CA 53.814 53.814 54.649 -0.835 RESID 35 (Y): CB 36.868 36.868 39.494 -2.626 RESID 35 (Y): H 6.363 6.363 7.566 -1.203 RESID 36 (D): N 119.590 119.590 121.532 -1.942 RESID 36 (D): HA 3.980 3.980 4.536 -0.556 RESID 36 (D): CA 52.760 52.760 55.090 -2.330 RESID 36 (D): CB 37.119 37.119 40.642 -3.523 RESID 36 (D): H 8.573 8.573 8.389 0.184 RESID 37 (G): N 108.636 108.636 113.025 -4.389 RESID 37 (G): CA 44.335 44.335 45.104 -0.769 RESID 37 (G): H 7.903 7.903 8.673 -0.770 RESID 38 (M): N 120.339 120.339 119.450 0.889 RESID 38 (M): HA 3.631 3.631 3.661 -0.030 RESID 38 (M): CA 56.101 56.101 58.323 -2.222 RESID 38 (M): CB 29.166 29.166 31.987 -2.821 RESID 38 (M): H 7.873 7.873 7.254 0.619 RESID 39 (F): N 115.430 115.430 113.059 2.371 RESID 39 (F): HA 4.908 4.908 4.791 0.117 RESID 39 (F): CA 52.898 52.898 55.533 -2.635 RESID 39 (F): CB 36.647 36.647 37.794 -1.147 RESID 39 (F): H 8.504 8.504 7.699 0.805 RESID 40 (S): N 113.647 113.647 116.930 -3.283 RESID 40 (S): HA 4.238 4.238 4.312 -0.074 RESID 40 (S): CA 56.954 56.954 60.056 -3.102 RESID 40 (S): CB 60.458 60.458 62.424 -1.966 RESID 40 (S): H 7.264 7.264 7.709 -0.445 RESID 41 (G): N 115.225 115.225 116.072 -0.847 RESID 41 (G): CA 42.941 42.941 45.270 -2.329 RESID 41 (G): H 9.110 9.110 8.588 0.522 RESID 42 (C): N 120.385 120.385 122.139 -1.754 RESID 42 (C): HA 4.761 4.761 4.656 0.105 RESID 42 (C): CB 23.867 23.867 25.371 -1.504 RESID 42 (C): H 7.929 7.929 8.320 -0.391 RESID 43 (T): N 113.920 113.920 114.635 -0.715 RESID 43 (T): HA 3.863 3.863 4.272 -0.409 RESID 43 (T): CA 61.663 61.663 64.350 -2.687 RESID 43 (T): CB 66.027 66.027 68.561 -2.534 RESID 43 (T): H 7.495 7.495 8.470 -0.976 RESID 44 (A): N 123.479 123.479 122.885 0.594 RESID 44 (A): HA 4.477 4.477 4.625 -0.148 RESID 44 (A): CA 48.198 48.198 50.710 -2.512 RESID 44 (A): CB 17.096 17.096 19.832 -2.736 RESID 44 (A): H 8.551 8.551 7.719 0.832 RESID 45 (L): N 121.070 121.070 121.117 -0.047 RESID 45 (L): HA 3.981 3.981 4.389 -0.408 RESID 45 (L): CA 53.838 53.838 55.495 -1.657 RESID 45 (L): CB 40.243 40.243 42.191 -1.948 RESID 45 (L): H 6.819 6.819 7.725 -0.906 RESID 46 (E): N 128.627 128.627 125.591 3.036 RESID 46 (E): HA 4.511 4.511 4.608 -0.097 RESID 46 (E): CA 54.357 54.357 56.216 -1.859 RESID 46 (E): CB 29.883 29.883 32.180 -2.297 RESID 46 (E): H 9.401 9.401 8.332 1.069 RESID 47 (K): N 116.297 116.297 119.562 -3.265 RESID 47 (K): HA 5.128 5.128 4.854 0.274 RESID 47 (K): CA 52.808 52.808 55.367 -2.559 RESID 47 (K): CB 35.325 35.325 37.154 -1.829 RESID 47 (K): H 7.171 7.171 8.218 -1.047 RESID 48 (L): N 125.474 125.474 124.441 1.033 RESID 48 (L): HA 4.403 4.403 4.811 -0.408 RESID 48 (L): CA 50.489 50.489 54.942 -4.453 RESID 48 (L): CB 41.991 41.991 44.873 -2.882 RESID 48 (L): H 8.715 8.715 8.074 0.641 RESID 49 (I): N 127.246 127.246 126.216 1.030 RESID 49 (I): HA 4.145 4.145 4.685 -0.540 RESID 49 (I): CA 58.314 58.314 60.370 -2.056 RESID 49 (I): CB 36.125 36.125 39.589 -3.464 RESID 49 (I): H 9.131 9.131 9.042 0.089 RESID 50 (L): N 128.685 128.685 125.732 2.953 RESID 50 (L): HA 4.417 4.417 5.301 -0.884 RESID 50 (L): CA 50.414 50.414 53.575 -3.161 RESID 50 (L): CB 36.390 36.390 44.270 -7.880 RESID 50 (L): H 8.553 8.553 8.416 0.137 RESID 51 (T): N 109.751 109.751 113.026 -3.275 RESID 51 (T): HA 3.935 3.935 4.706 -0.771 RESID 51 (T): CA 60.194 60.194 61.025 -0.831 RESID 51 (T): CB 66.107 66.107 68.832 -2.724 RESID 51 (T): H 6.964 6.964 8.978 -2.014 RESID 52 (G): N 108.656 108.656 109.886 -1.230 RESID 52 (G): CA 42.432 42.432 44.473 -2.041 RESID 52 (G): H 8.409 8.409 7.934 0.475 RESID 53 (E): N 119.733 119.733 121.582 -1.849 RESID 53 (E): HA 4.061 4.061 4.275 -0.214 RESID 53 (E): CA 54.296 54.296 57.094 -2.798 RESID 53 (E): CB 27.425 27.425 29.992 -2.567 RESID 53 (E): H 8.741 8.741 9.014 -0.273 RESID 54 (D): N 118.231 118.231 115.540 2.691 RESID 54 (D): HA 5.035 5.035 4.635 0.400 RESID 54 (D): CA 46.882 46.882 51.241 -4.359 RESID 54 (D): CB 39.822 39.822 43.738 -3.916 RESID 54 (D): H 8.309 8.309 7.877 0.432 RESID 55 (P): HA 3.920 3.920 3.942 -0.022 RESID 55 (P): CA 61.140 61.140 64.342 -3.202 RESID 55 (P): CB 30.606 30.606 32.353 -1.747 RESID 56 (S): N 108.966 108.966 115.020 -6.054 RESID 56 (S): HA 4.494 4.494 4.461 0.033 RESID 56 (S): CA 57.752 57.752 59.752 -2.001 RESID 56 (S): CB 60.574 60.574 63.127 -2.553 RESID 56 (S): H 7.998 7.998 8.227 -0.229 RESID 57 (A): N 123.346 123.346 122.470 0.876 RESID 57 (A): HA 4.197 4.197 4.375 -0.178 RESID 57 (A): CA 49.452 49.452 52.940 -3.488 RESID 57 (A): CB 17.341 17.341 19.597 -2.256 RESID 57 (A): H 7.770 7.770 7.578 0.192 RESID 58 (Y): N 118.640 118.640 118.543 0.097 RESID 58 (Y): HA 4.844 4.844 4.704 0.140 RESID 58 (Y): CA 54.841 54.841 58.655 -3.814 RESID 58 (Y): CB 39.626 39.626 40.769 -1.143 RESID 58 (Y): H 7.878 7.878 7.944 -0.066 RESID 59 (S): N 118.841 118.841 116.655 2.186 RESID 59 (S): HA 4.584 4.584 4.692 -0.108 RESID 59 (S): CA 54.332 54.332 57.150 -2.818 RESID 59 (S): CB 62.866 62.866 65.306 -2.440 RESID 59 (S): H 9.289 9.289 8.850 0.439 RESID 60 (A): N 125.034 125.034 121.760 3.274 RESID 60 (A): HA 4.726 4.726 4.228 0.498 RESID 60 (A): CB 20.233 20.233 18.893 1.340 RESID 60 (A): H 7.473 7.473 8.295 -0.822 RESID 61 (G): N 109.267 109.267 107.777 1.490 RESID 61 (G): CA 41.504 41.504 45.038 -3.534 RESID 61 (G): H 9.368 9.368 8.746 0.622 RESID 62 (D): N 121.898 121.898 120.627 1.271 RESID 62 (D): HA 4.673 4.673 4.437 0.236 RESID 62 (D): CB 38.468 38.468 41.068 -2.600 RESID 62 (D): H 9.236 9.236 8.133 1.103 RESID 63 (G): N 111.438 111.438 106.750 4.688 RESID 63 (G): CA 43.099 43.099 44.762 -1.663 RESID 63 (G): H 8.774 8.774 7.867 0.907 RESID 64 (L): N 125.900 125.900 124.271 1.629 RESID 64 (L): HA 4.169 4.169 4.140 0.029 RESID 64 (L): CA 56.103 56.103 57.251 -1.148 RESID 64 (L): CB 40.431 40.431 42.338 -1.907 RESID 64 (L): H 7.483 7.483 8.460 -0.977 RESID 65 (R): N 111.696 111.696 115.261 -3.565 RESID 65 (R): HA 4.057 4.057 4.275 -0.218 RESID 65 (R): CA 51.787 51.787 56.147 -4.360 RESID 65 (R): CB 26.474 26.474 29.762 -3.288 RESID 65 (R): H 8.071 8.071 7.323 0.748 RESID 66 (D): N 120.559 120.559 120.995 -0.436 RESID 66 (D): HA 4.121 4.121 4.332 -0.211 RESID 66 (D): CA 53.462 53.462 56.654 -3.192 RESID 66 (D): CB 37.557 37.557 41.222 -3.666 RESID 66 (D): H 7.293 7.293 7.530 -0.237 RESID 67 (G): N 110.131 110.131 112.170 -2.039 RESID 67 (G): CA 43.985 43.985 45.048 -1.063 RESID 67 (G): H 8.695 8.695 8.578 0.117 RESID 68 (A): N 123.462 123.462 122.146 1.316 RESID 68 (A): HA 4.385 4.385 4.834 -0.449 RESID 68 (A): CA 49.065 49.065 51.730 -2.664 RESID 68 (A): CB 19.402 19.402 22.058 -2.656 RESID 68 (A): H 8.058 8.058 8.127 -0.069 RESID 69 (D): N 116.343 116.343 119.498 -3.155 RESID 69 (D): HA 4.524 4.524 4.631 -0.107 RESID 69 (D): CA 51.240 51.240 53.496 -2.256 RESID 69 (D): CB 39.076 39.076 42.334 -3.258 RESID 69 (D): H 8.721 8.721 8.675 0.046 RESID 70 (F): N 113.658 113.658 117.913 -4.255 RESID 70 (F): HA 4.648 4.648 5.069 -0.421 RESID 70 (F): CA 52.114 52.114 55.930 -3.816 RESID 70 (F): CB 38.375 38.375 40.203 -1.828 RESID 70 (F): H 5.865 5.865 7.143 -1.278 RESID 71 (L): N 119.766 119.766 119.812 -0.046 RESID 71 (L): HA 4.915 4.915 4.754 0.161 RESID 71 (L): CA 50.797 50.797 53.665 -2.868 RESID 71 (L): CB 41.482 41.482 45.541 -4.059 RESID 71 (L): H 7.964 7.964 8.197 -0.233 RESID 72 (I): N 123.675 123.675 120.424 3.251 RESID 72 (I): HA 4.728 4.728 4.743 -0.015 RESID 72 (I): CB 36.921 36.921 41.432 -4.511 RESID 72 (I): H 9.073 9.073 8.683 0.390 RESID 73 (C): N 125.409 125.409 125.226 0.183 RESID 73 (C): HA 5.534 5.534 5.569 -0.035 RESID 73 (C): CA 54.056 54.056 57.222 -3.166 RESID 73 (C): CB 27.753 27.753 30.618 -2.865 RESID 73 (C): H 9.060 9.060 8.769 0.291 RESID 74 (V): N 114.408 114.408 119.053 -4.645 RESID 74 (V): HA 4.951 4.951 4.871 0.080 RESID 74 (V): CA 54.229 54.229 57.685 -3.456 RESID 74 (V): CB 29.675 29.675 34.426 -4.751 RESID 74 (V): H 7.938 7.938 8.484 -0.546 RESID 75 (P): HA 4.283 4.283 4.687 -0.404 RESID 75 (P): CA 60.889 60.889 62.248 -1.359 RESID 75 (P): CB 29.499 29.499 33.057 -3.558 RESID 76 (E): N 126.159 126.159 121.184 4.975 RESID 76 (E): HA 3.664 3.664 3.860 -0.196 RESID 76 (E): CA 58.112 58.112 60.003 -1.891 RESID 76 (E): CB 26.894 26.894 28.972 -2.078 RESID 76 (E): H 9.130 9.130 8.922 0.208 RESID 77 (E): N 117.145 117.145 118.545 -1.400 RESID 77 (E): HA 4.100 4.100 4.118 -0.018 RESID 77 (E): CA 55.734 55.734 58.091 -2.357 RESID 77 (E): CB 26.315 26.315 29.538 -3.223 RESID 77 (E): H 9.350 9.350 8.611 0.739 RESID 78 (A): N 120.398 120.398 119.959 0.439 RESID 78 (A): HA 4.699 4.699 4.476 0.223 RESID 78 (A): CB 18.962 18.962 19.339 -0.377 RESID 78 (A): H 8.044 8.044 7.745 0.299 RESID 79 (L): N 122.497 122.497 121.747 0.750 RESID 79 (L): HA 3.710 3.710 3.973 -0.263 RESID 79 (L): CA 56.837 56.837 58.532 -1.696 RESID 79 (L): CB 40.952 40.952 41.902 -0.950 RESID 79 (L): H 7.331 7.331 7.965 -0.634 RESID 80 (D): N 116.432 116.432 117.339 -0.907 RESID 80 (D): HA 4.357 4.357 4.372 -0.015 RESID 80 (D): CA 54.751 54.751 57.353 -2.602 RESID 80 (D): CB 38.534 38.534 40.959 -2.425 RESID 80 (D): H 8.305 8.305 8.236 0.069 RESID 81 (R): N 119.433 119.433 120.151 -0.718 RESID 81 (R): HA 3.894 3.894 3.976 -0.082 RESID 81 (R): CA 56.473 56.473 59.311 -2.838 RESID 81 (R): CB 27.481 27.481 29.952 -2.471 RESID 81 (R): H 7.638 7.638 7.395 0.243 RESID 82 (Y): N 116.397 116.397 117.602 -1.205 RESID 82 (Y): HA 3.830 3.830 4.276 -0.446 RESID 82 (Y): CA 61.170 61.170 61.201 -0.031 RESID 82 (Y): CB 37.031 37.031 37.871 -0.840 RESID 82 (Y): H 8.198 8.198 7.971 0.227 RESID 83 (R): N 113.114 113.114 116.174 -3.060 RESID 83 (R): HA 3.728 3.728 4.251 -0.523 RESID 83 (R): CA 58.115 58.115 58.510 -0.395 RESID 83 (R): CB 28.107 28.107 30.423 -2.316 RESID 83 (R): H 8.151 8.151 7.677 0.474 RESID 84 (R): N 111.791 111.791 116.910 -5.119 RESID 84 (R): HA 4.386 4.386 4.506 -0.120 RESID 84 (R): CA 52.335 52.335 55.766 -3.431 RESID 84 (R): CB 27.987 27.987 30.739 -2.752 RESID 84 (R): H 7.571 7.571 7.553 0.018 RESID 85 (D): N 123.157 123.157 120.929 2.228 RESID 85 (D): HA 4.373 4.373 4.646 -0.273 RESID 85 (D): CA 52.852 52.852 55.117 -2.265 RESID 85 (D): CB 42.482 42.482 42.385 0.097 RESID 85 (D): H 7.200 7.200 7.493 -0.293 RESID 86 (Y): N 123.389 123.389 126.229 -2.840 RESID 86 (Y): HA 4.092 4.092 4.307 -0.215 RESID 86 (Y): CA 58.674 58.674 61.570 -2.896 RESID 86 (Y): CB 35.801 35.801 38.932 -3.131 RESID 86 (Y): H 8.440 8.440 9.098 -0.658 RESID 87 (F): N 117.092 117.092 118.928 -1.836 RESID 87 (F): HA 4.378 4.378 4.241 0.137 RESID 87 (F): CA 57.433 57.433 59.488 -2.055 RESID 87 (F): CB 37.442 37.442 39.446 -2.004 RESID 87 (F): H 7.931 7.931 8.631 -0.700 RESID 88 (W): N 121.396 121.396 119.237 2.159 RESID 88 (W): HA 3.798 3.798 4.003 -0.205 RESID 88 (W): CA 59.544 59.544 60.645 -1.101 RESID 88 (W): CB 26.293 26.293 29.146 -2.853 RESID 88 (W): H 9.757 9.757 8.877 0.880 RESID 89 (Q): N 117.760 117.760 120.145 -2.385 RESID 89 (Q): HA 4.393 4.393 3.905 0.488 RESID 89 (Q): CA 55.882 55.882 59.246 -3.364 RESID 89 (Q): CB 30.198 30.198 28.114 2.084 RESID 89 (Q): H 8.490 8.490 7.814 0.676 RESID 90 (T): N 118.285 118.285 114.583 3.702 RESID 90 (T): HA 3.686 3.686 3.976 -0.290 RESID 90 (T): CA 62.770 62.770 65.530 -2.760 RESID 90 (T): CB 66.664 66.664 68.752 -2.088 RESID 90 (T): H 7.932 7.932 7.967 -0.035 RESID 91 (Y): N 118.448 118.448 119.177 -0.729 RESID 91 (Y): HA 4.975 4.975 4.885 0.090 RESID 91 (Y): CA 55.511 55.511 57.716 -2.205 RESID 91 (Y): CB 37.126 37.126 37.607 -0.481 RESID 91 (Y): H 8.009 8.009 7.553 0.456 RESID 92 (A): N 122.351 122.351 123.863 -1.512 RESID 92 (A): HA 3.843 3.843 4.135 -0.292 RESID 92 (A): CA 54.108 54.108 54.560 -0.452 RESID 92 (A): CB 16.505 16.505 18.122 -1.617 RESID 92 (A): H 7.665 7.665 8.132 -0.467 RESID 93 (A): N 117.548 117.548 119.896 -2.348 RESID 93 (A): HA 3.702 3.702 3.924 -0.222 RESID 93 (A): CA 51.371 51.371 53.057 -1.686 RESID 93 (A): CB 14.292 14.292 17.982 -3.690 RESID 93 (A): H 8.275 8.275 8.275 0.000 RESID 94 (W): N 115.303 115.303 115.570 -0.267 RESID 94 (W): HA 4.669 4.669 4.984 -0.315 RESID 94 (W): CB 26.912 26.912 30.640 -3.728 RESID 94 (W): H 8.203 8.203 7.974 0.229 RESID 95 (I): N 120.680 120.680 121.717 -1.037 RESID 95 (I): HA 5.325 5.325 4.315 1.010 RESID 95 (I): CA 57.930 57.930 60.650 -2.720 RESID 95 (I): CB 36.508 36.508 38.371 -1.863 RESID 95 (I): H 7.153 7.153 7.414 -0.261 RESID 96 (Q): N 128.223 128.223 126.385 1.838 RESID 96 (Q): HA 4.691 4.691 5.032 -0.341 RESID 96 (Q): CB 28.885 28.885 29.416 -0.531 RESID 96 (Q): H 9.189 9.189 8.329 0.860 RESID 97 (P): HA 4.833 4.833 4.876 -0.043 RESID 97 (P): CA 59.122 59.122 62.368 -3.246 RESID 97 (P): CB 29.515 29.515 32.667 -3.152 RESID 98 (M): N 120.815 120.815 119.601 1.214 RESID 98 (M): HA 4.116 4.116 4.434 -0.318 RESID 98 (M): CA 52.944 52.944 55.876 -2.932 RESID 98 (M): CB 30.981 30.981 33.256 -2.275 RESID 98 (M): H 8.551 8.551 8.158 0.393 RESID 99 (E): N 124.677 124.677 119.909 4.768 RESID 99 (E): HA 4.220 4.220 4.507 -0.287 RESID 99 (E): CA 53.952 53.952 55.672 -1.720 RESID 99 (E): CB 27.803 27.803 30.134 -2.331 RESID 99 (E): H 8.532 8.532 8.493 0.039 N HA C CA CB H RESID 3 (H): ----- -0.006 ----- -2.385 -3.802 ----- RESID 4 (E): 2.138 -0.268 ----- -0.953 -3.311 -0.073 RESID 5 (G): 1.281 ----- ----- -2.257 ----- 0.182 RESID 6 (E): -0.461 0.087 ----- -2.159 -3.201 -0.284 RESID 7 (P): ----- -0.091 ----- -2.126 -1.300 ----- RESID 8 (V): 1.876 0.212 ----- -1.274 -3.596 0.800 RESID 9 (V): 3.506 -0.057 ----- -2.911 -2.949 -0.340 RESID 10 (G): 1.336 ----- ----- -3.769 ----- -0.040 RESID 11 (M): 1.441 ----- ----- -2.311 -4.063 0.377 RESID 12 (D): -1.396 -0.118 ----- ----- -3.471 -0.053 RESID 13 (K): -0.812 0.120 ----- -5.655 -2.351 -0.196 RESID 14 (S): 3.107 -0.146 ----- -2.678 -1.430 0.209 RESID 15 (L): -1.869 -0.564 ----- -1.362 -1.698 -0.838 RESID 16 (F): -3.558 -0.005 ----- -3.268 -0.748 -0.207 RESID 17 (A): 0.005 -0.367 ----- -0.972 -2.280 -0.933 RESID 18 (G): -0.879 ----- ----- -1.949 ----- 0.096 RESID 19 (N): -1.716 -0.351 ----- ----- -3.788 0.320 RESID 20 (T): 0.868 -0.055 ----- -3.105 -2.801 -0.506 RESID 21 (V): -2.245 0.017 ----- -2.372 -1.944 -0.058 RESID 22 (I): -2.557 -0.096 ----- -2.154 -0.458 -0.488 RESID 23 (R): -4.917 0.388 ----- -2.537 0.046 -0.071 RESID 24 (E): 0.155 0.192 ----- -3.196 -2.927 -0.197 RESID 25 (I): -1.837 -0.377 ----- -2.493 -1.275 -0.475 RESID 26 (T): -0.302 0.310 ----- -3.252 -1.970 -0.255 RESID 27 (V): 1.130 -0.064 ----- -2.081 -4.391 0.360 RESID 28 (Q): 5.453 -0.569 ----- ----- -3.720 0.106 RESID 29 (P): ----- 0.334 ----- -1.693 -2.004 ----- RESID 30 (N): -0.991 0.144 ----- -2.675 -2.100 -0.284 RESID 31 (I): -3.475 0.055 ----- -2.989 -1.588 0.434 RESID 32 (G): -0.377 ----- ----- -2.710 ----- -0.053 RESID 33 (L): -1.437 -0.648 ----- -1.780 -2.367 -0.428 RESID 34 (L): 7.035 -0.032 ----- -2.150 -4.156 0.201 RESID 35 (Y): 2.422 -0.844 ----- -0.835 -2.626 -1.203 RESID 36 (D): -1.942 -0.556 ----- -2.330 -3.523 0.184 RESID 37 (G): -4.389 ----- ----- -0.769 ----- -0.770 RESID 38 (M): 0.889 -0.030 ----- -2.222 -2.821 0.619 RESID 39 (F): 2.371 0.117 ----- -2.635 -1.147 0.805 RESID 40 (S): -3.283 -0.074 ----- -3.102 -1.966 -0.445 RESID 41 (G): -0.847 ----- ----- -2.329 ----- 0.522 RESID 42 (C): -1.754 0.105 ----- ----- -1.504 -0.391 RESID 43 (T): -0.715 -0.409 ----- -2.687 -2.534 -0.976 RESID 44 (A): 0.594 -0.148 ----- -2.512 -2.736 0.832 RESID 45 (L): -0.047 -0.408 ----- -1.657 -1.948 -0.906 RESID 46 (E): 3.036 -0.097 ----- -1.859 -2.297 1.069 RESID 47 (K): -3.265 0.274 ----- -2.559 -1.829 -1.047 RESID 48 (L): 1.033 -0.408 ----- -4.453 -2.882 0.641 RESID 49 (I): 1.030 -0.540 ----- -2.056 -3.464 0.089 RESID 50 (L): 2.953 -0.884 ----- -3.161 -7.880 0.137 RESID 51 (T): -3.275 -0.771 ----- -0.831 -2.724 -2.014 RESID 52 (G): -1.230 ----- ----- -2.041 ----- 0.475 RESID 53 (E): -1.849 -0.214 ----- -2.798 -2.567 -0.273 RESID 54 (D): 2.691 0.400 ----- -4.359 -3.916 0.432 RESID 55 (P): ----- -0.022 ----- -3.202 -1.747 ----- RESID 56 (S): -6.054 0.033 ----- -2.001 -2.553 -0.229 RESID 57 (A): 0.876 -0.178 ----- -3.488 -2.256 0.192 RESID 58 (Y): 0.097 0.140 ----- -3.814 -1.143 -0.066 RESID 59 (S): 2.186 -0.108 ----- -2.818 -2.440 0.439 RESID 60 (A): 3.274 0.498 ----- ----- 1.340 -0.822 RESID 61 (G): 1.490 ----- ----- -3.534 ----- 0.622 RESID 62 (D): 1.271 0.236 ----- ----- -2.600 1.103 RESID 63 (G): 4.688 ----- ----- -1.663 ----- 0.907 RESID 64 (L): 1.629 0.029 ----- -1.148 -1.907 -0.977 RESID 65 (R): -3.565 -0.218 ----- -4.360 -3.288 0.748 RESID 66 (D): -0.436 -0.211 ----- -3.192 -3.666 -0.237 RESID 67 (G): -2.039 ----- ----- -1.063 ----- 0.117 RESID 68 (A): 1.316 -0.449 ----- -2.664 -2.656 -0.069 RESID 69 (D): -3.155 -0.107 ----- -2.256 -3.258 0.046 RESID 70 (F): -4.255 -0.421 ----- -3.816 -1.828 -1.278 RESID 71 (L): -0.046 0.161 ----- -2.868 -4.059 -0.233 RESID 72 (I): 3.251 -0.015 ----- ----- -4.511 0.390 RESID 73 (C): 0.183 -0.035 ----- -3.166 -2.865 0.291 RESID 74 (V): -4.645 0.080 ----- -3.456 -4.751 -0.546 RESID 75 (P): ----- -0.404 ----- -1.359 -3.558 ----- RESID 76 (E): 4.975 -0.196 ----- -1.891 -2.078 0.208 RESID 77 (E): -1.400 -0.018 ----- -2.357 -3.223 0.739 RESID 78 (A): 0.439 0.223 ----- ----- -0.377 0.299 RESID 79 (L): 0.750 -0.263 ----- -1.696 -0.950 -0.634 RESID 80 (D): -0.907 -0.015 ----- -2.602 -2.425 0.069 RESID 81 (R): -0.718 -0.082 ----- -2.838 -2.471 0.243 RESID 82 (Y): -1.205 -0.446 ----- -0.031 -0.840 0.227 RESID 83 (R): -3.060 -0.523 ----- -0.395 -2.316 0.474 RESID 84 (R): -5.119 -0.120 ----- -3.431 -2.752 0.018 RESID 85 (D): 2.228 -0.273 ----- -2.265 0.097 -0.293 RESID 86 (Y): -2.840 -0.215 ----- -2.896 -3.131 -0.658 RESID 87 (F): -1.836 0.137 ----- -2.055 -2.004 -0.700 RESID 88 (W): 2.159 -0.205 ----- -1.101 -2.853 0.880 RESID 89 (Q): -2.385 0.488 ----- -3.364 2.084 0.676 RESID 90 (T): 3.702 -0.290 ----- -2.760 -2.088 -0.035 RESID 91 (Y): -0.729 0.090 ----- -2.205 -0.481 0.456 RESID 92 (A): -1.512 -0.292 ----- -0.452 -1.617 -0.467 RESID 93 (A): -2.348 -0.222 ----- -1.686 -3.690 0.000 RESID 94 (W): -0.267 -0.315 ----- ----- -3.728 0.229 RESID 95 (I): -1.037 1.010 ----- -2.720 -1.863 -0.261 RESID 96 (Q): 1.838 -0.341 ----- ----- -0.531 0.860 RESID 97 (P): ----- -0.043 ----- -3.246 -3.152 ----- RESID 98 (M): 1.214 -0.318 ----- -2.932 -2.275 0.393 RESID 99 (E): 4.768 -0.287 ----- -1.720 -2.331 0.039 DATA CS_STAT_INFO N RMS: 2.572 ppm Count: 91 Average Difference: 0.135 +/- 2.583 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 87 Average Difference: 0.119 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.618 ppm Count: 88 Average Difference: 2.433 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 2.775 ppm Count: 88 Average Difference: 2.426 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 91 Average Difference: 0.019 +/- 0.577 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.444 -0.071 RESID 2 (S): CA 55.756 55.756 58.793 -3.037 RESID 2 (S): CB 61.143 61.143 63.652 -2.509 RESID 3 (H): HA 4.613 4.613 4.970 -0.357 RESID 3 (H): CA 52.991 52.991 55.741 -2.750 RESID 3 (H): CB 26.607 26.607 29.940 -3.333 RESID 4 (E): N 122.124 122.124 120.815 1.309 RESID 4 (E): HA 4.171 4.171 4.557 -0.386 RESID 4 (E): CA 54.441 54.441 55.974 -1.533 RESID 4 (E): CB 27.585 27.585 32.049 -4.464 RESID 4 (E): H 8.415 8.415 8.177 0.238 RESID 5 (G): N 110.434 110.434 110.740 -0.306 RESID 5 (G): CA 42.610 42.610 44.527 -1.917 RESID 5 (G): H 8.488 8.488 8.441 0.047 RESID 6 (E): N 121.376 121.376 121.196 0.180 RESID 6 (E): HA 4.560 4.560 4.407 0.153 RESID 6 (E): CA 51.629 51.629 54.704 -3.075 RESID 6 (E): CB 26.998 26.998 30.419 -3.421 RESID 6 (E): H 7.954 7.954 8.088 -0.134 RESID 7 (P): HA 4.464 4.464 4.065 0.399 RESID 7 (P): CA 60.517 60.517 62.513 -1.996 RESID 7 (P): CB 29.486 29.486 30.099 -0.613 RESID 8 (V): N 120.493 120.493 119.364 1.129 RESID 8 (V): HA 4.387 4.387 4.379 0.008 RESID 8 (V): CA 58.483 58.483 59.764 -1.281 RESID 8 (V): CB 31.177 31.177 35.855 -4.678 RESID 8 (V): H 8.177 8.177 7.758 0.419 RESID 9 (V): N 124.516 124.516 127.787 -3.271 RESID 9 (V): HA 4.024 4.024 4.417 -0.393 RESID 9 (V): CA 60.336 60.336 62.996 -2.660 RESID 9 (V): CB 29.995 29.995 31.446 -1.451 RESID 9 (V): H 8.246 8.246 8.883 -0.637 RESID 10 (G): N 114.968 114.968 116.409 -1.441 RESID 10 (G): CA 42.318 42.318 44.938 -2.620 RESID 10 (G): H 8.595 8.595 8.344 0.251 RESID 11 (M): N 120.532 120.532 119.281 1.251 RESID 11 (M): CA 53.802 53.802 57.416 -3.614 RESID 11 (M): CB 30.698 30.698 32.258 -1.560 RESID 11 (M): H 8.320 8.320 8.673 -0.353 RESID 12 (D): N 120.515 120.515 120.346 0.169 RESID 12 (D): HA 4.637 4.637 4.808 -0.171 RESID 12 (D): CB 38.090 38.090 41.600 -3.510 RESID 12 (D): H 8.261 8.261 8.040 0.221 RESID 13 (K): N 123.685 123.685 126.132 -2.447 RESID 13 (K): HA 4.623 4.623 4.401 0.222 RESID 13 (K): CA 50.898 50.898 56.071 -5.173 RESID 13 (K): CB 30.003 30.003 30.395 -0.392 RESID 13 (K): H 8.579 8.579 8.693 -0.114 RESID 14 (S): N 115.048 115.048 110.852 4.196 RESID 14 (S): HA 4.447 4.447 4.992 -0.545 RESID 14 (S): CA 56.917 56.917 57.973 -1.056 RESID 14 (S): CB 61.536 61.536 64.025 -2.489 RESID 14 (S): H 8.507 8.507 8.065 0.442 RESID 15 (L): N 119.294 119.294 120.481 -1.187 RESID 15 (L): HA 3.989 3.989 4.496 -0.507 RESID 15 (L): CA 53.219 53.219 54.691 -1.472 RESID 15 (L): CB 39.813 39.813 42.465 -2.652 RESID 15 (L): H 6.908 6.908 7.926 -1.018 RESID 16 (F): N 117.103 117.103 120.206 -3.103 RESID 16 (F): HA 4.397 4.397 4.476 -0.079 RESID 16 (F): CA 56.719 56.719 60.429 -3.710 RESID 16 (F): CB 37.917 37.917 38.351 -0.434 RESID 16 (F): H 7.658 7.658 8.113 -0.455 RESID 17 (A): N 120.694 120.694 120.193 0.501 RESID 17 (A): HA 3.964 3.964 4.368 -0.404 RESID 17 (A): CA 51.840 51.840 52.681 -0.841 RESID 17 (A): CB 15.004 15.004 17.555 -2.551 RESID 17 (A): H 7.514 7.514 8.551 -1.037 RESID 18 (G): N 110.007 110.007 104.998 5.009 RESID 18 (G): CA 43.150 43.150 44.620 -1.470 RESID 18 (G): H 8.204 8.204 7.807 0.397 RESID 19 (N): N 119.323 119.323 120.149 -0.826 RESID 19 (N): HA 4.733 4.733 5.015 -0.282 RESID 19 (N): CB 36.020 36.020 39.598 -3.578 RESID 19 (N): H 8.124 8.124 7.664 0.460 RESID 20 (T): N 116.844 116.844 116.931 -0.087 RESID 20 (T): HA 4.243 4.243 4.417 -0.174 RESID 20 (T): CA 60.224 60.224 63.337 -3.113 RESID 20 (T): CB 66.167 66.167 68.700 -2.533 RESID 20 (T): H 8.400 8.400 8.818 -0.418 RESID 21 (V): N 117.661 117.661 118.650 -0.989 RESID 21 (V): HA 4.161 4.161 4.281 -0.120 RESID 21 (V): CA 59.739 59.739 61.137 -1.398 RESID 21 (V): CB 31.224 31.224 32.800 -1.576 RESID 21 (V): H 8.412 8.412 7.400 1.012 RESID 22 (I): N 120.465 120.465 123.064 -2.599 RESID 22 (I): HA 3.873 3.873 4.051 -0.178 RESID 22 (I): CA 59.860 59.860 62.161 -2.301 RESID 22 (I): CB 37.052 37.052 37.714 -0.662 RESID 22 (I): H 7.300 7.300 7.295 0.005 RESID 23 (R): N 122.168 122.168 127.048 -4.880 RESID 23 (R): HA 4.940 4.940 4.539 0.401 RESID 23 (R): CA 54.175 54.175 57.143 -2.968 RESID 23 (R): CB 30.921 30.921 30.960 -0.040 RESID 23 (R): H 8.328 8.328 8.337 -0.009 RESID 24 (E): N 117.968 117.968 117.468 0.500 RESID 24 (E): HA 5.100 5.100 5.018 0.082 RESID 24 (E): CA 51.948 51.948 55.327 -3.379 RESID 24 (E): CB 30.737 30.737 33.046 -2.309 RESID 24 (E): H 7.474 7.474 7.734 -0.260 RESID 25 (I): N 121.135 121.135 126.605 -5.470 RESID 25 (I): HA 4.205 4.205 4.475 -0.270 RESID 25 (I): CA 57.149 57.149 60.203 -3.054 RESID 25 (I): CB 39.882 39.882 41.007 -1.125 RESID 25 (I): H 7.591 7.591 8.301 -0.710 RESID 26 (T): N 122.935 122.935 124.216 -1.281 RESID 26 (T): HA 4.999 4.999 4.520 0.479 RESID 26 (T): CA 59.185 59.185 63.550 -4.365 RESID 26 (T): CB 67.259 67.259 69.208 -1.949 RESID 26 (T): H 8.243 8.243 8.643 -0.400 RESID 27 (V): N 124.220 124.220 121.918 2.302 RESID 27 (V): HA 4.421 4.421 4.591 -0.170 RESID 27 (V): CA 58.144 58.144 59.749 -1.605 RESID 27 (V): CB 30.727 30.727 35.849 -5.122 RESID 27 (V): H 9.216 9.216 8.847 0.369 RESID 28 (Q): N 129.280 129.280 118.051 11.229 RESID 28 (Q): HA 4.702 4.702 5.138 -0.436 RESID 28 (Q): CB 25.480 25.480 29.102 -3.623 RESID 28 (Q): H 8.782 8.782 8.488 0.294 RESID 29 (P): HA 3.457 3.457 3.199 0.258 RESID 29 (P): CA 60.712 60.712 62.410 -1.698 RESID 29 (P): CB 30.122 30.122 32.002 -1.880 RESID 30 (N): N 113.396 113.396 113.528 -0.132 RESID 30 (N): HA 4.329 4.329 4.192 0.137 RESID 30 (N): CA 51.999 51.999 54.639 -2.640 RESID 30 (N): CB 34.627 34.627 37.496 -2.869 RESID 30 (N): H 8.199 8.199 8.511 -0.312 RESID 31 (I): N 115.907 115.907 121.774 -5.867 RESID 31 (I): HA 4.395 4.395 4.129 0.266 RESID 31 (I): CA 57.434 57.434 59.450 -2.017 RESID 31 (I): CB 36.859 36.859 36.807 0.052 RESID 31 (I): H 8.201 8.201 7.269 0.932 RESID 32 (G): N 111.217 111.217 112.377 -1.160 RESID 32 (G): CA 41.729 41.729 44.514 -2.784 RESID 32 (G): H 7.998 7.998 7.430 0.568 RESID 33 (L): N 120.007 120.007 121.169 -1.162 RESID 33 (L): HA 3.880 3.880 4.413 -0.533 RESID 33 (L): CA 53.595 53.595 55.130 -1.535 RESID 33 (L): CB 40.528 40.528 43.235 -2.707 RESID 33 (L): H 7.820 7.820 8.368 -0.548 RESID 34 (L): N 128.106 128.106 127.028 1.078 RESID 34 (L): HA 4.485 4.485 4.234 0.251 RESID 34 (L): CA 51.078 51.078 54.138 -3.060 RESID 34 (L): CB 37.447 37.447 41.076 -3.629 RESID 34 (L): H 8.551 8.551 8.250 0.301 RESID 35 (Y): N 121.473 121.473 122.414 -0.941 RESID 35 (Y): HA 4.240 4.240 4.488 -0.248 RESID 35 (Y): CA 53.814 53.814 55.632 -1.818 RESID 35 (Y): CB 36.868 36.868 38.675 -1.807 RESID 35 (Y): H 6.363 6.363 7.910 -1.547 RESID 36 (D): N 119.590 119.590 118.528 1.062 RESID 36 (D): HA 3.980 3.980 4.753 -0.773 RESID 36 (D): CA 52.760 52.760 53.544 -0.784 RESID 36 (D): CB 37.119 37.119 40.889 -3.770 RESID 36 (D): H 8.573 8.573 8.544 0.029 RESID 37 (G): N 108.636 108.636 112.401 -3.765 RESID 37 (G): CA 44.335 44.335 45.336 -1.001 RESID 37 (G): H 7.903 7.903 8.875 -0.972 RESID 38 (M): N 120.339 120.339 121.138 -0.799 RESID 38 (M): HA 3.631 3.631 3.559 0.072 RESID 38 (M): CA 56.101 56.101 58.141 -2.040 RESID 38 (M): CB 29.166 29.166 31.525 -2.359 RESID 38 (M): H 7.873 7.873 7.134 0.739 RESID 39 (F): N 115.430 115.430 112.756 2.674 RESID 39 (F): HA 4.908 4.908 4.711 0.197 RESID 39 (F): CA 52.898 52.898 56.383 -3.485 RESID 39 (F): CB 36.647 36.647 37.879 -1.232 RESID 39 (F): H 8.504 8.504 7.558 0.946 RESID 40 (S): N 113.647 113.647 116.195 -2.548 RESID 40 (S): HA 4.238 4.238 4.162 0.076 RESID 40 (S): CA 56.954 56.954 60.091 -3.137 RESID 40 (S): CB 60.458 60.458 62.856 -2.398 RESID 40 (S): H 7.264 7.264 7.670 -0.406 RESID 41 (G): N 115.225 115.225 115.521 -0.296 RESID 41 (G): CA 42.941 42.941 45.018 -2.077 RESID 41 (G): H 9.110 9.110 8.714 0.396 RESID 42 (C): N 120.385 120.385 122.662 -2.277 RESID 42 (C): HA 4.761 4.761 4.578 0.183 RESID 42 (C): CB 23.867 23.867 25.685 -1.818 RESID 42 (C): H 7.929 7.929 8.452 -0.523 RESID 43 (T): N 113.920 113.920 114.763 -0.843 RESID 43 (T): HA 3.863 3.863 4.274 -0.411 RESID 43 (T): CA 61.663 61.663 62.958 -1.295 RESID 43 (T): CB 66.027 66.027 68.413 -2.386 RESID 43 (T): H 7.495 7.495 8.153 -0.658 RESID 44 (A): N 123.479 123.479 122.103 1.376 RESID 44 (A): HA 4.477 4.477 4.591 -0.114 RESID 44 (A): CA 48.198 48.198 51.113 -2.915 RESID 44 (A): CB 17.096 17.096 19.749 -2.653 RESID 44 (A): H 8.551 8.551 7.964 0.587 RESID 45 (L): N 121.070 121.070 121.284 -0.214 RESID 45 (L): HA 3.981 3.981 4.293 -0.312 RESID 45 (L): CA 53.838 53.838 55.661 -1.823 RESID 45 (L): CB 40.243 40.243 42.197 -1.954 RESID 45 (L): H 6.819 6.819 7.769 -0.950 RESID 46 (E): N 128.627 128.627 125.002 3.625 RESID 46 (E): HA 4.511 4.511 4.646 -0.135 RESID 46 (E): CA 54.357 54.357 56.141 -1.784 RESID 46 (E): CB 29.883 29.883 32.124 -2.241 RESID 46 (E): H 9.401 9.401 8.461 0.940 RESID 47 (K): N 116.297 116.297 119.209 -2.912 RESID 47 (K): HA 5.128 5.128 4.927 0.201 RESID 47 (K): CA 52.808 52.808 55.159 -2.351 RESID 47 (K): CB 35.325 35.325 37.110 -1.785 RESID 47 (K): H 7.171 7.171 8.251 -1.080 RESID 48 (L): N 125.474 125.474 123.445 2.029 RESID 48 (L): HA 4.403 4.403 4.979 -0.576 RESID 48 (L): CA 50.489 50.489 54.372 -3.883 RESID 48 (L): CB 41.991 41.991 46.288 -4.297 RESID 48 (L): H 8.715 8.715 8.674 0.041 RESID 49 (I): N 127.246 127.246 122.932 4.314 RESID 49 (I): HA 4.145 4.145 4.634 -0.489 RESID 49 (I): CA 58.314 58.314 59.987 -1.673 RESID 49 (I): CB 36.125 36.125 42.154 -6.029 RESID 49 (I): H 9.131 9.131 8.856 0.275 RESID 50 (L): N 128.685 128.685 125.369 3.316 RESID 50 (L): HA 4.417 4.417 4.962 -0.545 RESID 50 (L): CA 50.414 50.414 53.791 -3.377 RESID 50 (L): CB 36.390 36.390 42.758 -6.368 RESID 50 (L): H 8.553 8.553 8.416 0.137 RESID 51 (T): N 109.751 109.751 115.079 -5.328 RESID 51 (T): HA 3.935 3.935 4.437 -0.502 RESID 51 (T): CA 60.194 60.194 61.939 -1.745 RESID 51 (T): CB 66.107 66.107 67.787 -1.680 RESID 51 (T): H 6.964 6.964 9.017 -2.053 RESID 52 (G): N 108.656 108.656 109.631 -0.975 RESID 52 (G): CA 42.432 42.432 44.553 -2.121 RESID 52 (G): H 8.409 8.409 7.742 0.667 RESID 53 (E): N 119.733 119.733 118.237 1.496 RESID 53 (E): HA 4.061 4.061 4.550 -0.489 RESID 53 (E): CA 54.296 54.296 56.357 -2.061 RESID 53 (E): CB 27.425 27.425 30.319 -2.894 RESID 53 (E): H 8.741 8.741 8.858 -0.117 RESID 54 (D): N 118.231 118.231 117.495 0.736 RESID 54 (D): HA 5.035 5.035 4.622 0.413 RESID 54 (D): CA 46.882 46.882 50.682 -3.800 RESID 54 (D): CB 39.822 39.822 43.045 -3.223 RESID 54 (D): H 8.309 8.309 7.673 0.636 RESID 55 (P): HA 3.920 3.920 3.976 -0.056 RESID 55 (P): CA 61.140 61.140 63.948 -2.808 RESID 55 (P): CB 30.606 30.606 32.213 -1.607 RESID 56 (S): N 108.966 108.966 116.427 -7.461 RESID 56 (S): HA 4.494 4.494 4.320 0.174 RESID 56 (S): CA 57.752 57.752 61.408 -3.656 RESID 56 (S): CB 60.574 60.574 62.919 -2.345 RESID 56 (S): H 7.998 7.998 8.521 -0.523 RESID 57 (A): N 123.346 123.346 121.153 2.193 RESID 57 (A): HA 4.197 4.197 4.244 -0.047 RESID 57 (A): CA 49.452 49.452 52.376 -2.924 RESID 57 (A): CB 17.341 17.341 19.220 -1.879 RESID 57 (A): H 7.770 7.770 7.750 0.020 RESID 58 (Y): N 118.640 118.640 118.306 0.334 RESID 58 (Y): HA 4.844 4.844 4.888 -0.044 RESID 58 (Y): CA 54.841 54.841 57.408 -2.567 RESID 58 (Y): CB 39.626 39.626 41.665 -2.039 RESID 58 (Y): H 7.878 7.878 7.691 0.187 RESID 59 (S): N 118.841 118.841 120.752 -1.911 RESID 59 (S): HA 4.584 4.584 4.775 -0.191 RESID 59 (S): CA 54.332 54.332 58.340 -4.008 RESID 59 (S): CB 62.866 62.866 64.218 -1.352 RESID 59 (S): H 9.289 9.289 8.699 0.590 RESID 60 (A): N 125.034 125.034 121.909 3.125 RESID 60 (A): HA 4.726 4.726 4.653 0.073 RESID 60 (A): CB 20.233 20.233 20.730 -0.497 RESID 60 (A): H 7.473 7.473 8.195 -0.722 RESID 61 (G): N 109.267 109.267 107.049 2.218 RESID 61 (G): CA 41.504 41.504 43.891 -2.387 RESID 61 (G): H 9.368 9.368 8.176 1.192 RESID 62 (D): N 121.898 121.898 120.977 0.921 RESID 62 (D): HA 4.673 4.673 4.528 0.145 RESID 62 (D): CB 38.468 38.468 41.255 -2.788 RESID 62 (D): H 9.236 9.236 8.753 0.483 RESID 63 (G): N 111.438 111.438 106.418 5.020 RESID 63 (G): CA 43.099 43.099 43.712 -0.613 RESID 63 (G): H 8.774 8.774 8.003 0.771 RESID 64 (L): N 125.900 125.900 127.909 -2.009 RESID 64 (L): HA 4.169 4.169 4.080 0.089 RESID 64 (L): CA 56.103 56.103 57.497 -1.394 RESID 64 (L): CB 40.431 40.431 42.236 -1.805 RESID 64 (L): H 7.483 7.483 7.787 -0.304 RESID 65 (R): N 111.696 111.696 113.534 -1.838 RESID 65 (R): HA 4.057 4.057 4.384 -0.327 RESID 65 (R): CA 51.787 51.787 54.389 -2.602 RESID 65 (R): CB 26.474 26.474 28.483 -2.009 RESID 65 (R): H 8.071 8.071 7.930 0.141 RESID 66 (D): N 120.559 120.559 121.929 -1.370 RESID 66 (D): HA 4.121 4.121 4.366 -0.245 RESID 66 (D): CA 53.462 53.462 56.575 -3.113 RESID 66 (D): CB 37.557 37.557 41.791 -4.234 RESID 66 (D): H 7.293 7.293 7.402 -0.109 RESID 67 (G): N 110.131 110.131 111.758 -1.627 RESID 67 (G): CA 43.985 43.985 45.564 -1.579 RESID 67 (G): H 8.695 8.695 8.681 0.014 RESID 68 (A): N 123.462 123.462 121.920 1.542 RESID 68 (A): HA 4.385 4.385 4.714 -0.329 RESID 68 (A): CA 49.065 49.065 51.325 -2.260 RESID 68 (A): CB 19.402 19.402 21.813 -2.411 RESID 68 (A): H 8.058 8.058 7.750 0.308 RESID 69 (D): N 116.343 116.343 116.783 -0.440 RESID 69 (D): HA 4.524 4.524 4.473 0.051 RESID 69 (D): CA 51.240 51.240 54.300 -3.060 RESID 69 (D): CB 39.076 39.076 42.476 -3.400 RESID 69 (D): H 8.721 8.721 8.457 0.264 RESID 70 (F): N 113.658 113.658 120.152 -6.494 RESID 70 (F): HA 4.648 4.648 4.984 -0.336 RESID 70 (F): CA 52.114 52.114 55.492 -3.378 RESID 70 (F): CB 38.375 38.375 41.181 -2.806 RESID 70 (F): H 5.865 5.865 7.175 -1.310 RESID 71 (L): N 119.766 119.766 121.237 -1.471 RESID 71 (L): HA 4.915 4.915 4.618 0.297 RESID 71 (L): CA 50.797 50.797 54.182 -3.385 RESID 71 (L): CB 41.482 41.482 45.383 -3.901 RESID 71 (L): H 7.964 7.964 7.831 0.133 RESID 72 (I): N 123.675 123.675 121.777 1.898 RESID 72 (I): HA 4.728 4.728 4.716 0.012 RESID 72 (I): CB 36.921 36.921 41.303 -4.381 RESID 72 (I): H 9.073 9.073 8.345 0.728 RESID 73 (C): N 125.409 125.409 124.159 1.250 RESID 73 (C): HA 5.534 5.534 5.447 0.087 RESID 73 (C): CA 54.056 54.056 56.923 -2.867 RESID 73 (C): CB 27.753 27.753 30.936 -3.183 RESID 73 (C): H 9.060 9.060 8.490 0.570 RESID 74 (V): N 114.408 114.408 115.685 -1.277 RESID 74 (V): HA 4.951 4.951 4.665 0.286 RESID 74 (V): CA 54.229 54.229 57.341 -3.112 RESID 74 (V): CB 29.675 29.675 34.203 -4.527 RESID 74 (V): H 7.938 7.938 8.883 -0.945 RESID 75 (P): HA 4.283 4.283 4.423 -0.140 RESID 75 (P): CA 60.889 60.889 62.614 -1.725 RESID 75 (P): CB 29.499 29.499 31.979 -2.480 RESID 76 (E): N 126.159 126.159 122.378 3.781 RESID 76 (E): HA 3.664 3.664 3.932 -0.268 RESID 76 (E): CA 58.112 58.112 59.376 -1.264 RESID 76 (E): CB 26.894 26.894 28.789 -1.895 RESID 76 (E): H 9.130 9.130 8.934 0.196 RESID 77 (E): N 117.145 117.145 117.819 -0.674 RESID 77 (E): HA 4.100 4.100 4.292 -0.192 RESID 77 (E): CA 55.734 55.734 57.537 -1.803 RESID 77 (E): CB 26.315 26.315 29.703 -3.388 RESID 77 (E): H 9.350 9.350 8.323 1.027 RESID 78 (A): N 120.398 120.398 121.246 -0.848 RESID 78 (A): HA 4.699 4.699 4.626 0.073 RESID 78 (A): CB 18.962 18.962 19.930 -0.969 RESID 78 (A): H 8.044 8.044 7.895 0.149 RESID 79 (L): N 122.497 122.497 121.587 0.910 RESID 79 (L): HA 3.710 3.710 3.965 -0.255 RESID 79 (L): CA 56.837 56.837 58.730 -1.893 RESID 79 (L): CB 40.952 40.952 41.768 -0.816 RESID 79 (L): H 7.331 7.331 7.839 -0.508 RESID 80 (D): N 116.432 116.432 116.952 -0.520 RESID 80 (D): HA 4.357 4.357 4.392 -0.035 RESID 80 (D): CA 54.751 54.751 57.325 -2.574 RESID 80 (D): CB 38.534 38.534 40.581 -2.047 RESID 80 (D): H 8.305 8.305 8.642 -0.337 RESID 81 (R): N 119.433 119.433 119.693 -0.260 RESID 81 (R): HA 3.894 3.894 4.001 -0.107 RESID 81 (R): CA 56.473 56.473 59.538 -3.064 RESID 81 (R): CB 27.481 27.481 30.128 -2.647 RESID 81 (R): H 7.638 7.638 8.186 -0.548 RESID 82 (Y): N 116.397 116.397 116.720 -0.323 RESID 82 (Y): HA 3.830 3.830 4.298 -0.468 RESID 82 (Y): CA 61.170 61.170 61.409 -0.239 RESID 82 (Y): CB 37.031 37.031 38.338 -1.307 RESID 82 (Y): H 8.198 8.198 8.516 -0.318 RESID 83 (R): N 113.114 113.114 117.144 -4.030 RESID 83 (R): HA 3.728 3.728 4.198 -0.470 RESID 83 (R): CA 58.115 58.115 58.945 -0.830 RESID 83 (R): CB 28.107 28.107 30.075 -1.968 RESID 83 (R): H 8.151 8.151 7.640 0.511 RESID 84 (R): N 111.791 111.791 117.289 -5.498 RESID 84 (R): HA 4.386 4.386 4.506 -0.120 RESID 84 (R): CA 52.335 52.335 55.960 -3.625 RESID 84 (R): CB 27.987 27.987 30.074 -2.087 RESID 84 (R): H 7.571 7.571 7.853 -0.282 RESID 85 (D): N 123.157 123.157 119.915 3.242 RESID 85 (D): HA 4.373 4.373 4.678 -0.305 RESID 85 (D): CA 52.852 52.852 53.992 -1.139 RESID 85 (D): CB 42.482 42.482 42.146 0.336 RESID 85 (D): H 7.200 7.200 7.646 -0.446 RESID 86 (Y): N 123.389 123.389 119.646 3.743 RESID 86 (Y): HA 4.092 4.092 4.636 -0.544 RESID 86 (Y): CA 58.674 58.674 60.046 -1.372 RESID 86 (Y): CB 35.801 35.801 40.362 -4.561 RESID 86 (Y): H 8.440 8.440 8.672 -0.232 RESID 87 (F): N 117.092 117.092 120.480 -3.388 RESID 87 (F): HA 4.378 4.378 4.607 -0.229 RESID 87 (F): CA 57.433 57.433 56.741 0.692 RESID 87 (F): CB 37.442 37.442 39.980 -2.538 RESID 87 (F): H 7.931 7.931 8.884 -0.953 RESID 88 (W): N 121.396 121.396 119.407 1.989 RESID 88 (W): HA 3.798 3.798 4.302 -0.504 RESID 88 (W): CA 59.544 59.544 60.570 -1.026 RESID 88 (W): CB 26.293 26.293 28.777 -2.484 RESID 88 (W): H 9.757 9.757 9.142 0.615 RESID 89 (Q): N 117.760 117.760 119.787 -2.027 RESID 89 (Q): HA 4.393 4.393 3.978 0.415 RESID 89 (Q): CA 55.882 55.882 58.796 -2.914 RESID 89 (Q): CB 30.198 30.198 27.381 2.817 RESID 89 (Q): H 8.490 8.490 8.510 -0.020 RESID 90 (T): N 118.285 118.285 114.131 4.154 RESID 90 (T): HA 3.686 3.686 4.179 -0.493 RESID 90 (T): CA 62.770 62.770 64.033 -1.263 RESID 90 (T): CB 66.664 66.664 68.859 -2.196 RESID 90 (T): H 7.932 7.932 7.864 0.068 RESID 91 (Y): N 118.448 118.448 118.389 0.059 RESID 91 (Y): HA 4.975 4.975 5.075 -0.100 RESID 91 (Y): CA 55.511 55.511 58.108 -2.597 RESID 91 (Y): CB 37.126 37.126 38.962 -1.837 RESID 91 (Y): H 8.009 8.009 7.851 0.158 RESID 92 (A): N 122.351 122.351 122.886 -0.535 RESID 92 (A): HA 3.843 3.843 4.227 -0.384 RESID 92 (A): CA 54.108 54.108 54.209 -0.101 RESID 92 (A): CB 16.505 16.505 18.032 -1.527 RESID 92 (A): H 7.665 7.665 8.197 -0.532 RESID 93 (A): N 117.548 117.548 120.249 -2.701 RESID 93 (A): HA 3.702 3.702 3.955 -0.253 RESID 93 (A): CA 51.371 51.371 53.000 -1.629 RESID 93 (A): CB 14.292 14.292 17.993 -3.701 RESID 93 (A): H 8.275 8.275 8.242 0.033 RESID 94 (W): N 115.303 115.303 117.125 -1.822 RESID 94 (W): HA 4.669 4.669 4.963 -0.294 RESID 94 (W): CB 26.912 26.912 29.888 -2.976 RESID 94 (W): H 8.203 8.203 7.853 0.350 RESID 95 (I): N 120.680 120.680 121.109 -0.429 RESID 95 (I): HA 5.325 5.325 4.955 0.370 RESID 95 (I): CA 57.930 57.930 60.158 -2.228 RESID 95 (I): CB 36.508 36.508 40.510 -4.002 RESID 95 (I): H 7.153 7.153 7.577 -0.424 RESID 96 (Q): N 128.223 128.223 123.876 4.347 RESID 96 (Q): HA 4.691 4.691 4.948 -0.257 RESID 96 (Q): CB 28.885 28.885 29.224 -0.339 RESID 96 (Q): H 9.189 9.189 8.352 0.837 RESID 97 (P): HA 4.833 4.833 4.737 0.096 RESID 97 (P): CA 59.122 59.122 62.885 -3.763 RESID 97 (P): CB 29.515 29.515 32.380 -2.865 RESID 98 (M): N 120.815 120.815 120.759 0.056 RESID 98 (M): HA 4.116 4.116 4.472 -0.356 RESID 98 (M): CA 52.944 52.944 56.585 -3.641 RESID 98 (M): CB 30.981 30.981 33.504 -2.523 RESID 98 (M): H 8.551 8.551 8.392 0.159 RESID 99 (E): N 124.677 124.677 120.920 3.757 RESID 99 (E): HA 4.220 4.220 4.590 -0.370 RESID 99 (E): CA 53.952 53.952 55.522 -1.570 RESID 99 (E): CB 27.803 27.803 31.703 -3.900 RESID 99 (E): H 8.532 8.532 8.394 0.138 N HA C CA CB H RESID 3 (H): ----- -0.357 ----- -2.750 -3.333 ----- RESID 4 (E): 1.309 -0.386 ----- -1.533 -4.464 0.238 RESID 5 (G): -0.306 ----- ----- -1.917 ----- 0.047 RESID 6 (E): 0.180 0.153 ----- -3.075 -3.421 -0.134 RESID 7 (P): ----- 0.399 ----- -1.996 -0.613 ----- RESID 8 (V): 1.129 0.008 ----- -1.281 -4.678 0.419 RESID 9 (V): -3.271 -0.393 ----- -2.660 -1.451 -0.637 RESID 10 (G): -1.441 ----- ----- -2.620 ----- 0.251 RESID 11 (M): 1.251 ----- ----- -3.614 -1.560 -0.353 RESID 12 (D): 0.169 -0.171 ----- ----- -3.510 0.221 RESID 13 (K): -2.447 0.222 ----- -5.173 -0.392 -0.114 RESID 14 (S): 4.196 -0.545 ----- -1.056 -2.489 0.442 RESID 15 (L): -1.187 -0.507 ----- -1.472 -2.652 -1.018 RESID 16 (F): -3.103 -0.079 ----- -3.710 -0.434 -0.455 RESID 17 (A): 0.501 -0.404 ----- -0.841 -2.551 -1.037 RESID 18 (G): 5.009 ----- ----- -1.470 ----- 0.397 RESID 19 (N): -0.826 -0.282 ----- ----- -3.578 0.460 RESID 20 (T): -0.087 -0.174 ----- -3.113 -2.533 -0.418 RESID 21 (V): -0.989 -0.120 ----- -1.398 -1.576 1.012 RESID 22 (I): -2.599 -0.178 ----- -2.301 -0.662 0.005 RESID 23 (R): -4.880 0.401 ----- -2.968 -0.040 -0.009 RESID 24 (E): 0.500 0.082 ----- -3.379 -2.309 -0.260 RESID 25 (I): -5.470 -0.270 ----- -3.054 -1.125 -0.710 RESID 26 (T): -1.281 0.479 ----- -4.365 -1.949 -0.400 RESID 27 (V): 2.302 -0.170 ----- -1.605 -5.122 0.369 RESID 28 (Q): 11.229 -0.436 ----- ----- -3.623 0.294 RESID 29 (P): ----- 0.258 ----- -1.698 -1.880 ----- RESID 30 (N): -0.132 0.137 ----- -2.640 -2.869 -0.312 RESID 31 (I): -5.867 0.266 ----- -2.017 0.052 0.932 RESID 32 (G): -1.160 ----- ----- -2.784 ----- 0.568 RESID 33 (L): -1.162 -0.533 ----- -1.535 -2.707 -0.548 RESID 34 (L): 1.078 0.251 ----- -3.060 -3.629 0.301 RESID 35 (Y): -0.941 -0.248 ----- -1.818 -1.807 -1.547 RESID 36 (D): 1.062 -0.773 ----- -0.784 -3.770 0.029 RESID 37 (G): -3.765 ----- ----- -1.001 ----- -0.972 RESID 38 (M): -0.799 0.072 ----- -2.040 -2.359 0.739 RESID 39 (F): 2.674 0.197 ----- -3.485 -1.232 0.946 RESID 40 (S): -2.548 0.076 ----- -3.137 -2.398 -0.406 RESID 41 (G): -0.296 ----- ----- -2.077 ----- 0.396 RESID 42 (C): -2.277 0.183 ----- ----- -1.818 -0.523 RESID 43 (T): -0.843 -0.411 ----- -1.295 -2.386 -0.658 RESID 44 (A): 1.376 -0.114 ----- -2.915 -2.653 0.587 RESID 45 (L): -0.214 -0.312 ----- -1.823 -1.954 -0.950 RESID 46 (E): 3.625 -0.135 ----- -1.784 -2.241 0.940 RESID 47 (K): -2.912 0.201 ----- -2.351 -1.785 -1.080 RESID 48 (L): 2.029 -0.576 ----- -3.883 -4.297 0.041 RESID 49 (I): 4.314 -0.489 ----- -1.673 -6.029 0.275 RESID 50 (L): 3.316 -0.545 ----- -3.377 -6.368 0.137 RESID 51 (T): -5.328 -0.502 ----- -1.745 -1.680 -2.053 RESID 52 (G): -0.975 ----- ----- -2.121 ----- 0.667 RESID 53 (E): 1.496 -0.489 ----- -2.061 -2.894 -0.117 RESID 54 (D): 0.736 0.413 ----- -3.800 -3.223 0.636 RESID 55 (P): ----- -0.056 ----- -2.808 -1.607 ----- RESID 56 (S): -7.461 0.174 ----- -3.656 -2.345 -0.523 RESID 57 (A): 2.193 -0.047 ----- -2.924 -1.879 0.020 RESID 58 (Y): 0.334 -0.044 ----- -2.567 -2.039 0.187 RESID 59 (S): -1.911 -0.191 ----- -4.008 -1.352 0.590 RESID 60 (A): 3.125 0.073 ----- ----- -0.497 -0.722 RESID 61 (G): 2.218 ----- ----- -2.387 ----- 1.192 RESID 62 (D): 0.921 0.145 ----- ----- -2.788 0.483 RESID 63 (G): 5.020 ----- ----- -0.613 ----- 0.771 RESID 64 (L): -2.009 0.089 ----- -1.394 -1.805 -0.304 RESID 65 (R): -1.838 -0.327 ----- -2.602 -2.009 0.141 RESID 66 (D): -1.370 -0.245 ----- -3.113 -4.234 -0.109 RESID 67 (G): -1.627 ----- ----- -1.579 ----- 0.014 RESID 68 (A): 1.542 -0.329 ----- -2.260 -2.411 0.308 RESID 69 (D): -0.440 0.051 ----- -3.060 -3.400 0.264 RESID 70 (F): -6.494 -0.336 ----- -3.378 -2.806 -1.310 RESID 71 (L): -1.471 0.297 ----- -3.385 -3.901 0.133 RESID 72 (I): 1.898 0.012 ----- ----- -4.381 0.728 RESID 73 (C): 1.250 0.087 ----- -2.867 -3.183 0.570 RESID 74 (V): -1.277 0.286 ----- -3.112 -4.527 -0.945 RESID 75 (P): ----- -0.140 ----- -1.725 -2.480 ----- RESID 76 (E): 3.781 -0.268 ----- -1.264 -1.895 0.196 RESID 77 (E): -0.674 -0.192 ----- -1.803 -3.388 1.027 RESID 78 (A): -0.848 0.073 ----- ----- -0.969 0.149 RESID 79 (L): 0.910 -0.255 ----- -1.893 -0.816 -0.508 RESID 80 (D): -0.520 -0.035 ----- -2.574 -2.047 -0.337 RESID 81 (R): -0.260 -0.107 ----- -3.064 -2.647 -0.548 RESID 82 (Y): -0.323 -0.468 ----- -0.239 -1.307 -0.318 RESID 83 (R): -4.030 -0.470 ----- -0.830 -1.968 0.511 RESID 84 (R): -5.498 -0.120 ----- -3.625 -2.087 -0.282 RESID 85 (D): 3.242 -0.305 ----- -1.139 0.336 -0.446 RESID 86 (Y): 3.743 -0.544 ----- -1.372 -4.561 -0.232 RESID 87 (F): -3.388 -0.229 ----- 0.692 -2.538 -0.953 RESID 88 (W): 1.989 -0.504 ----- -1.026 -2.484 0.615 RESID 89 (Q): -2.027 0.415 ----- -2.914 2.817 -0.020 RESID 90 (T): 4.154 -0.493 ----- -1.263 -2.196 0.068 RESID 91 (Y): 0.059 -0.100 ----- -2.597 -1.837 0.158 RESID 92 (A): -0.535 -0.384 ----- -0.101 -1.527 -0.532 RESID 93 (A): -2.701 -0.253 ----- -1.629 -3.701 0.033 RESID 94 (W): -1.822 -0.294 ----- ----- -2.976 0.350 RESID 95 (I): -0.429 0.370 ----- -2.228 -4.002 -0.424 RESID 96 (Q): 4.347 -0.257 ----- ----- -0.339 0.837 RESID 97 (P): ----- 0.096 ----- -3.763 -2.865 ----- RESID 98 (M): 0.056 -0.356 ----- -3.641 -2.523 0.159 RESID 99 (E): 3.757 -0.370 ----- -1.570 -3.900 0.138 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 91 Average Difference: 0.132 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 87 Average Difference: 0.131 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.525 ppm Count: 88 Average Difference: 2.302 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 2.807 ppm Count: 88 Average Difference: 2.427 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 91 Average Difference: 0.024 +/- 0.616 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.714 -0.341 RESID 2 (S): CA 55.756 55.756 57.906 -2.150 RESID 2 (S): CB 61.143 61.143 64.137 -2.994 RESID 3 (H): HA 4.613 4.613 4.897 -0.284 RESID 3 (H): CA 52.991 52.991 55.530 -2.539 RESID 3 (H): CB 26.607 26.607 29.382 -2.775 RESID 4 (E): N 122.124 122.124 118.845 3.279 RESID 4 (E): HA 4.171 4.171 4.629 -0.458 RESID 4 (E): CA 54.441 54.441 55.599 -1.159 RESID 4 (E): CB 27.585 27.585 31.309 -3.724 RESID 4 (E): H 8.415 8.415 7.592 0.823 RESID 5 (G): N 110.434 110.434 107.877 2.557 RESID 5 (G): CA 42.610 42.610 45.881 -3.271 RESID 5 (G): H 8.488 8.488 8.605 -0.117 RESID 6 (E): N 121.376 121.376 120.690 0.686 RESID 6 (E): HA 4.560 4.560 4.692 -0.132 RESID 6 (E): CA 51.629 51.629 52.790 -1.161 RESID 6 (E): CB 26.998 26.998 31.481 -4.483 RESID 6 (E): H 7.954 7.954 8.016 -0.062 RESID 7 (P): HA 4.464 4.464 3.979 0.485 RESID 7 (P): CA 60.517 60.517 62.517 -2.000 RESID 7 (P): CB 29.486 29.486 30.762 -1.276 RESID 8 (V): N 120.493 120.493 120.008 0.485 RESID 8 (V): HA 4.387 4.387 4.286 0.101 RESID 8 (V): CA 58.483 58.483 59.379 -0.896 RESID 8 (V): CB 31.177 31.177 35.493 -4.316 RESID 8 (V): H 8.177 8.177 7.310 0.867 RESID 9 (V): N 124.516 124.516 126.184 -1.668 RESID 9 (V): HA 4.024 4.024 4.446 -0.422 RESID 9 (V): CA 60.336 60.336 62.586 -2.249 RESID 9 (V): CB 29.995 29.995 29.947 0.048 RESID 9 (V): H 8.246 8.246 8.978 -0.732 RESID 10 (G): N 114.968 114.968 115.784 -0.816 RESID 10 (G): CA 42.318 42.318 46.006 -3.688 RESID 10 (G): H 8.595 8.595 8.344 0.251 RESID 11 (M): N 120.532 120.532 118.108 2.424 RESID 11 (M): CA 53.802 53.802 55.875 -2.073 RESID 11 (M): CB 30.698 30.698 34.136 -3.438 RESID 11 (M): H 8.320 8.320 8.201 0.119 RESID 12 (D): N 120.515 120.515 119.588 0.927 RESID 12 (D): HA 4.637 4.637 4.794 -0.157 RESID 12 (D): CB 38.090 38.090 43.084 -4.994 RESID 12 (D): H 8.261 8.261 8.338 -0.077 RESID 13 (K): N 123.685 123.685 118.915 4.770 RESID 13 (K): HA 4.623 4.623 4.831 -0.208 RESID 13 (K): CA 50.898 50.898 56.380 -5.482 RESID 13 (K): CB 30.003 30.003 33.519 -3.516 RESID 13 (K): H 8.579 8.579 8.738 -0.159 RESID 14 (S): N 115.048 115.048 115.315 -0.267 RESID 14 (S): HA 4.447 4.447 4.584 -0.137 RESID 14 (S): CA 56.917 56.917 60.052 -3.135 RESID 14 (S): CB 61.536 61.536 63.938 -2.402 RESID 14 (S): H 8.507 8.507 8.032 0.475 RESID 15 (L): N 119.294 119.294 122.480 -3.186 RESID 15 (L): HA 3.989 3.989 4.415 -0.426 RESID 15 (L): CA 53.219 53.219 54.129 -0.909 RESID 15 (L): CB 39.813 39.813 38.797 1.016 RESID 15 (L): H 6.908 6.908 8.376 -1.468 RESID 16 (F): N 117.103 117.103 120.984 -3.881 RESID 16 (F): HA 4.397 4.397 4.470 -0.073 RESID 16 (F): CA 56.719 56.719 59.639 -2.920 RESID 16 (F): CB 37.917 37.917 39.181 -1.264 RESID 16 (F): H 7.658 7.658 7.937 -0.279 RESID 17 (A): N 120.694 120.694 121.933 -1.239 RESID 17 (A): HA 3.964 3.964 4.395 -0.431 RESID 17 (A): CA 51.840 51.840 53.147 -1.306 RESID 17 (A): CB 15.004 15.004 17.048 -2.044 RESID 17 (A): H 7.514 7.514 7.974 -0.460 RESID 18 (G): N 110.007 110.007 111.643 -1.636 RESID 18 (G): CA 43.150 43.150 45.238 -2.088 RESID 18 (G): H 8.204 8.204 8.172 0.032 RESID 19 (N): N 119.323 119.323 121.468 -2.145 RESID 19 (N): HA 4.733 4.733 5.032 -0.298 RESID 19 (N): CB 36.020 36.020 39.181 -3.161 RESID 19 (N): H 8.124 8.124 7.841 0.283 RESID 20 (T): N 116.844 116.844 119.381 -2.537 RESID 20 (T): HA 4.243 4.243 4.293 -0.050 RESID 20 (T): CA 60.224 60.224 63.427 -3.203 RESID 20 (T): CB 66.167 66.167 67.303 -1.136 RESID 20 (T): H 8.400 8.400 8.921 -0.521 RESID 21 (V): N 117.661 117.661 116.980 0.681 RESID 21 (V): HA 4.161 4.161 4.231 -0.070 RESID 21 (V): CA 59.739 59.739 61.880 -2.142 RESID 21 (V): CB 31.224 31.224 34.085 -2.861 RESID 21 (V): H 8.412 8.412 7.787 0.625 RESID 22 (I): N 120.465 120.465 123.463 -2.998 RESID 22 (I): HA 3.873 3.873 4.068 -0.195 RESID 22 (I): CA 59.860 59.860 61.505 -1.645 RESID 22 (I): CB 37.052 37.052 37.586 -0.534 RESID 22 (I): H 7.300 7.300 7.396 -0.096 RESID 23 (R): N 122.168 122.168 126.649 -4.481 RESID 23 (R): HA 4.940 4.940 4.462 0.478 RESID 23 (R): CA 54.175 54.175 57.756 -3.581 RESID 23 (R): CB 30.921 30.921 30.894 0.027 RESID 23 (R): H 8.328 8.328 8.252 0.076 RESID 24 (E): N 117.968 117.968 116.242 1.726 RESID 24 (E): HA 5.100 5.100 4.783 0.317 RESID 24 (E): CA 51.948 51.948 55.276 -3.328 RESID 24 (E): CB 30.737 30.737 33.349 -2.612 RESID 24 (E): H 7.474 7.474 7.663 -0.189 RESID 25 (I): N 121.135 121.135 124.954 -3.819 RESID 25 (I): HA 4.205 4.205 4.479 -0.274 RESID 25 (I): CA 57.149 57.149 60.295 -3.146 RESID 25 (I): CB 39.882 39.882 41.269 -1.387 RESID 25 (I): H 7.591 7.591 8.459 -0.868 RESID 26 (T): N 122.935 122.935 124.239 -1.304 RESID 26 (T): HA 4.999 4.999 4.706 0.293 RESID 26 (T): CA 59.185 59.185 62.512 -3.327 RESID 26 (T): CB 67.259 67.259 69.736 -2.477 RESID 26 (T): H 8.243 8.243 8.624 -0.381 RESID 27 (V): N 124.220 124.220 125.782 -1.562 RESID 27 (V): HA 4.421 4.421 4.543 -0.122 RESID 27 (V): CA 58.144 58.144 61.223 -3.079 RESID 27 (V): CB 30.727 30.727 34.288 -3.561 RESID 27 (V): H 9.216 9.216 8.969 0.247 RESID 28 (Q): N 129.280 129.280 127.199 2.081 RESID 28 (Q): HA 4.702 4.702 5.041 -0.339 RESID 28 (Q): CB 25.480 25.480 28.809 -3.329 RESID 28 (Q): H 8.782 8.782 8.760 0.022 RESID 29 (P): HA 3.457 3.457 3.027 0.430 RESID 29 (P): CA 60.712 60.712 62.366 -1.654 RESID 29 (P): CB 30.122 30.122 32.001 -1.879 RESID 30 (N): N 113.396 113.396 115.790 -2.394 RESID 30 (N): HA 4.329 4.329 4.228 0.101 RESID 30 (N): CA 51.999 51.999 54.732 -2.733 RESID 30 (N): CB 34.627 34.627 37.241 -2.614 RESID 30 (N): H 8.199 8.199 8.516 -0.317 RESID 31 (I): N 115.907 115.907 118.883 -2.976 RESID 31 (I): HA 4.395 4.395 4.337 0.058 RESID 31 (I): CA 57.434 57.434 59.769 -2.335 RESID 31 (I): CB 36.859 36.859 38.353 -1.494 RESID 31 (I): H 8.201 8.201 8.144 0.057 RESID 32 (G): N 111.217 111.217 107.516 3.701 RESID 32 (G): CA 41.729 41.729 44.240 -2.511 RESID 32 (G): H 7.998 7.998 7.725 0.273 RESID 33 (L): N 120.007 120.007 122.310 -2.303 RESID 33 (L): HA 3.880 3.880 4.373 -0.493 RESID 33 (L): CA 53.595 53.595 54.866 -1.271 RESID 33 (L): CB 40.528 40.528 42.695 -2.167 RESID 33 (L): H 7.820 7.820 8.466 -0.646 RESID 34 (L): N 128.106 128.106 130.131 -2.025 RESID 34 (L): HA 4.485 4.485 4.311 0.174 RESID 34 (L): CA 51.078 51.078 53.887 -2.809 RESID 34 (L): CB 37.447 37.447 39.923 -2.476 RESID 34 (L): H 8.551 8.551 8.669 -0.119 RESID 35 (Y): N 121.473 121.473 120.995 0.478 RESID 35 (Y): HA 4.240 4.240 4.425 -0.185 RESID 35 (Y): CA 53.814 53.814 55.845 -2.031 RESID 35 (Y): CB 36.868 36.868 38.541 -1.673 RESID 35 (Y): H 6.363 6.363 7.888 -1.525 RESID 36 (D): N 119.590 119.590 119.312 0.278 RESID 36 (D): HA 3.980 3.980 4.594 -0.614 RESID 36 (D): CA 52.760 52.760 53.965 -1.205 RESID 36 (D): CB 37.119 37.119 40.697 -3.578 RESID 36 (D): H 8.573 8.573 8.479 0.094 RESID 37 (G): N 108.636 108.636 112.285 -3.649 RESID 37 (G): CA 44.335 44.335 45.373 -1.038 RESID 37 (G): H 7.903 7.903 8.853 -0.950 RESID 38 (M): N 120.339 120.339 120.072 0.267 RESID 38 (M): HA 3.631 3.631 3.585 0.046 RESID 38 (M): CA 56.101 56.101 58.218 -2.117 RESID 38 (M): CB 29.166 29.166 31.836 -2.670 RESID 38 (M): H 7.873 7.873 7.137 0.736 RESID 39 (F): N 115.430 115.430 113.329 2.101 RESID 39 (F): HA 4.908 4.908 4.864 0.044 RESID 39 (F): CA 52.898 52.898 55.491 -2.593 RESID 39 (F): CB 36.647 36.647 38.610 -1.963 RESID 39 (F): H 8.504 8.504 7.524 0.980 RESID 40 (S): N 113.647 113.647 118.163 -4.516 RESID 40 (S): HA 4.238 4.238 4.144 0.094 RESID 40 (S): CA 56.954 56.954 61.169 -4.215 RESID 40 (S): CB 60.458 60.458 62.810 -2.352 RESID 40 (S): H 7.264 7.264 7.709 -0.445 RESID 41 (G): N 115.225 115.225 112.500 2.725 RESID 41 (G): CA 42.941 42.941 45.803 -2.862 RESID 41 (G): H 9.110 9.110 8.730 0.380 RESID 42 (C): N 120.385 120.385 122.699 -2.314 RESID 42 (C): HA 4.761 4.761 4.548 0.213 RESID 42 (C): CB 23.867 23.867 24.944 -1.077 RESID 42 (C): H 7.929 7.929 8.263 -0.334 RESID 43 (T): N 113.920 113.920 118.400 -4.480 RESID 43 (T): HA 3.863 3.863 4.131 -0.268 RESID 43 (T): CA 61.663 61.663 65.107 -3.444 RESID 43 (T): CB 66.027 66.027 68.484 -2.457 RESID 43 (T): H 7.495 7.495 8.259 -0.764 RESID 44 (A): N 123.479 123.479 122.802 0.677 RESID 44 (A): HA 4.477 4.477 4.263 0.214 RESID 44 (A): CA 48.198 48.198 52.605 -4.407 RESID 44 (A): CB 17.096 17.096 18.441 -1.345 RESID 44 (A): H 8.551 8.551 8.408 0.143 RESID 45 (L): N 121.070 121.070 121.471 -0.401 RESID 45 (L): HA 3.981 3.981 4.482 -0.501 RESID 45 (L): CA 53.838 53.838 54.892 -1.054 RESID 45 (L): CB 40.243 40.243 42.043 -1.800 RESID 45 (L): H 6.819 6.819 7.278 -0.459 RESID 46 (E): N 128.627 128.627 124.584 4.043 RESID 46 (E): HA 4.511 4.511 4.739 -0.228 RESID 46 (E): CA 54.357 54.357 55.706 -1.349 RESID 46 (E): CB 29.883 29.883 31.221 -1.338 RESID 46 (E): H 9.401 9.401 8.277 1.124 RESID 47 (K): N 116.297 116.297 119.832 -3.535 RESID 47 (K): HA 5.128 5.128 4.866 0.262 RESID 47 (K): CA 52.808 52.808 55.024 -2.216 RESID 47 (K): CB 35.325 35.325 36.451 -1.126 RESID 47 (K): H 7.171 7.171 7.808 -0.637 RESID 48 (L): N 125.474 125.474 123.990 1.484 RESID 48 (L): HA 4.403 4.403 5.087 -0.684 RESID 48 (L): CA 50.489 50.489 53.623 -3.134 RESID 48 (L): CB 41.991 41.991 45.873 -3.882 RESID 48 (L): H 8.715 8.715 8.143 0.572 RESID 49 (I): N 127.246 127.246 124.503 2.743 RESID 49 (I): HA 4.145 4.145 4.756 -0.611 RESID 49 (I): CA 58.314 58.314 60.283 -1.969 RESID 49 (I): CB 36.125 36.125 41.963 -5.838 RESID 49 (I): H 9.131 9.131 8.807 0.324 RESID 50 (L): N 128.685 128.685 126.102 2.583 RESID 50 (L): HA 4.417 4.417 5.243 -0.826 RESID 50 (L): CA 50.414 50.414 53.533 -3.119 RESID 50 (L): CB 36.390 36.390 43.097 -6.707 RESID 50 (L): H 8.553 8.553 8.353 0.200 RESID 51 (T): N 109.751 109.751 114.490 -4.739 RESID 51 (T): HA 3.935 3.935 4.436 -0.501 RESID 51 (T): CA 60.194 60.194 62.270 -2.076 RESID 51 (T): CB 66.107 66.107 68.999 -2.892 RESID 51 (T): H 6.964 6.964 8.691 -1.727 RESID 52 (G): N 108.656 108.656 110.576 -1.920 RESID 52 (G): CA 42.432 42.432 44.179 -1.747 RESID 52 (G): H 8.409 8.409 7.865 0.544 RESID 53 (E): N 119.733 119.733 117.030 2.703 RESID 53 (E): HA 4.061 4.061 4.458 -0.397 RESID 53 (E): CA 54.296 54.296 56.109 -1.813 RESID 53 (E): CB 27.425 27.425 30.860 -3.435 RESID 53 (E): H 8.741 8.741 8.529 0.212 RESID 54 (D): N 118.231 118.231 119.821 -1.590 RESID 54 (D): HA 5.035 5.035 5.042 -0.007 RESID 54 (D): CA 46.882 46.882 50.889 -4.007 RESID 54 (D): CB 39.822 39.822 43.890 -4.068 RESID 54 (D): H 8.309 8.309 7.948 0.361 RESID 55 (P): HA 3.920 3.920 3.270 0.650 RESID 55 (P): CA 61.140 61.140 63.795 -2.655 RESID 55 (P): CB 30.606 30.606 31.668 -1.062 RESID 56 (S): N 108.966 108.966 115.282 -6.316 RESID 56 (S): HA 4.494 4.494 4.410 0.083 RESID 56 (S): CA 57.752 57.752 60.181 -2.429 RESID 56 (S): CB 60.574 60.574 63.034 -2.460 RESID 56 (S): H 7.998 7.998 8.055 -0.057 RESID 57 (A): N 123.346 123.346 122.131 1.215 RESID 57 (A): HA 4.197 4.197 4.267 -0.070 RESID 57 (A): CA 49.452 49.452 53.407 -3.955 RESID 57 (A): CB 17.341 17.341 19.426 -2.085 RESID 57 (A): H 7.770 7.770 8.276 -0.506 RESID 58 (Y): N 118.640 118.640 116.149 2.491 RESID 58 (Y): HA 4.844 4.844 4.745 0.099 RESID 58 (Y): CA 54.841 54.841 57.797 -2.956 RESID 58 (Y): CB 39.626 39.626 42.843 -3.217 RESID 58 (Y): H 7.878 7.878 7.621 0.257 RESID 59 (S): N 118.841 118.841 114.674 4.167 RESID 59 (S): HA 4.584 4.584 4.994 -0.410 RESID 59 (S): CA 54.332 54.332 57.770 -3.438 RESID 59 (S): CB 62.866 62.866 66.159 -3.293 RESID 59 (S): H 9.289 9.289 8.949 0.340 RESID 60 (A): N 125.034 125.034 126.491 -1.457 RESID 60 (A): HA 4.726 4.726 5.547 -0.821 RESID 60 (A): CB 20.233 20.233 21.731 -1.498 RESID 60 (A): H 7.473 7.473 8.547 -1.074 RESID 61 (G): N 109.267 109.267 106.973 2.294 RESID 61 (G): CA 41.504 41.504 44.520 -3.016 RESID 61 (G): H 9.368 9.368 8.268 1.100 RESID 62 (D): N 121.898 121.898 121.245 0.653 RESID 62 (D): HA 4.673 4.673 4.636 0.037 RESID 62 (D): CB 38.468 38.468 41.008 -2.540 RESID 62 (D): H 9.236 9.236 8.547 0.689 RESID 63 (G): N 111.438 111.438 107.155 4.283 RESID 63 (G): CA 43.099 43.099 44.996 -1.897 RESID 63 (G): H 8.774 8.774 7.644 1.130 RESID 64 (L): N 125.900 125.900 124.350 1.550 RESID 64 (L): HA 4.169 4.169 4.090 0.079 RESID 64 (L): CA 56.103 56.103 57.078 -0.975 RESID 64 (L): CB 40.431 40.431 42.281 -1.850 RESID 64 (L): H 7.483 7.483 7.784 -0.301 RESID 65 (R): N 111.696 111.696 113.926 -2.230 RESID 65 (R): HA 4.057 4.057 4.423 -0.366 RESID 65 (R): CA 51.787 51.787 54.190 -2.403 RESID 65 (R): CB 26.474 26.474 29.465 -2.991 RESID 65 (R): H 8.071 8.071 7.790 0.281 RESID 66 (D): N 120.559 120.559 121.799 -1.240 RESID 66 (D): HA 4.121 4.121 4.379 -0.258 RESID 66 (D): CA 53.462 53.462 56.075 -2.612 RESID 66 (D): CB 37.557 37.557 41.824 -4.267 RESID 66 (D): H 7.293 7.293 7.718 -0.425 RESID 67 (G): N 110.131 110.131 110.391 -0.260 RESID 67 (G): CA 43.985 43.985 45.936 -1.951 RESID 67 (G): H 8.695 8.695 8.577 0.118 RESID 68 (A): N 123.462 123.462 122.241 1.221 RESID 68 (A): HA 4.385 4.385 4.611 -0.226 RESID 68 (A): CA 49.065 49.065 51.424 -2.359 RESID 68 (A): CB 19.402 19.402 21.806 -2.404 RESID 68 (A): H 8.058 8.058 7.328 0.730 RESID 69 (D): N 116.343 116.343 118.471 -2.128 RESID 69 (D): HA 4.524 4.524 4.678 -0.154 RESID 69 (D): CA 51.240 51.240 54.197 -2.957 RESID 69 (D): CB 39.076 39.076 42.154 -3.078 RESID 69 (D): H 8.721 8.721 8.457 0.264 RESID 70 (F): N 113.658 113.658 118.756 -5.098 RESID 70 (F): HA 4.648 4.648 5.206 -0.558 RESID 70 (F): CA 52.114 52.114 55.006 -2.892 RESID 70 (F): CB 38.375 38.375 41.643 -3.268 RESID 70 (F): H 5.865 5.865 7.176 -1.311 RESID 71 (L): N 119.766 119.766 120.201 -0.435 RESID 71 (L): HA 4.915 4.915 4.900 0.015 RESID 71 (L): CA 50.797 50.797 54.507 -3.710 RESID 71 (L): CB 41.482 41.482 44.336 -2.854 RESID 71 (L): H 7.964 7.964 8.751 -0.787 RESID 72 (I): N 123.675 123.675 120.233 3.442 RESID 72 (I): HA 4.728 4.728 4.665 0.063 RESID 72 (I): CB 36.921 36.921 39.453 -2.532 RESID 72 (I): H 9.073 9.073 9.082 -0.009 RESID 73 (C): N 125.409 125.409 127.816 -2.407 RESID 73 (C): HA 5.534 5.534 5.416 0.118 RESID 73 (C): CA 54.056 54.056 58.697 -4.641 RESID 73 (C): CB 27.753 27.753 28.264 -0.511 RESID 73 (C): H 9.060 9.060 9.032 0.028 RESID 74 (V): N 114.408 114.408 117.956 -3.548 RESID 74 (V): HA 4.951 4.951 4.711 0.240 RESID 74 (V): CA 54.229 54.229 57.793 -3.564 RESID 74 (V): CB 29.675 29.675 34.548 -4.873 RESID 74 (V): H 7.938 7.938 8.738 -0.800 RESID 75 (P): HA 4.283 4.283 4.637 -0.354 RESID 75 (P): CA 60.889 60.889 62.385 -1.496 RESID 75 (P): CB 29.499 29.499 32.610 -3.111 RESID 76 (E): N 126.159 126.159 124.183 1.976 RESID 76 (E): HA 3.664 3.664 3.808 -0.144 RESID 76 (E): CA 58.112 58.112 59.804 -1.692 RESID 76 (E): CB 26.894 26.894 28.971 -2.077 RESID 76 (E): H 9.130 9.130 8.980 0.150 RESID 77 (E): N 117.145 117.145 119.968 -2.823 RESID 77 (E): HA 4.100 4.100 4.159 -0.059 RESID 77 (E): CA 55.734 55.734 57.815 -2.081 RESID 77 (E): CB 26.315 26.315 29.273 -2.958 RESID 77 (E): H 9.350 9.350 8.640 0.710 RESID 78 (A): N 120.398 120.398 119.571 0.827 RESID 78 (A): HA 4.699 4.699 4.596 0.103 RESID 78 (A): CB 18.962 18.962 19.663 -0.701 RESID 78 (A): H 8.044 8.044 7.894 0.150 RESID 79 (L): N 122.497 122.497 121.814 0.683 RESID 79 (L): HA 3.710 3.710 3.910 -0.200 RESID 79 (L): CA 56.837 56.837 58.102 -1.265 RESID 79 (L): CB 40.952 40.952 41.824 -0.872 RESID 79 (L): H 7.331 7.331 7.600 -0.269 RESID 80 (D): N 116.432 116.432 118.308 -1.876 RESID 80 (D): HA 4.357 4.357 4.307 0.050 RESID 80 (D): CA 54.751 54.751 57.653 -2.902 RESID 80 (D): CB 38.534 38.534 40.487 -1.954 RESID 80 (D): H 8.305 8.305 8.551 -0.246 RESID 81 (R): N 119.433 119.433 119.264 0.169 RESID 81 (R): HA 3.894 3.894 3.995 -0.101 RESID 81 (R): CA 56.473 56.473 59.498 -3.025 RESID 81 (R): CB 27.481 27.481 30.216 -2.735 RESID 81 (R): H 7.638 7.638 8.174 -0.536 RESID 82 (Y): N 116.397 116.397 114.885 1.512 RESID 82 (Y): HA 3.830 3.830 4.240 -0.410 RESID 82 (Y): CA 61.170 61.170 60.597 0.573 RESID 82 (Y): CB 37.031 37.031 38.151 -1.120 RESID 82 (Y): H 8.198 8.198 7.942 0.256 RESID 83 (R): N 113.114 113.114 119.094 -5.980 RESID 83 (R): HA 3.728 3.728 4.125 -0.397 RESID 83 (R): CA 58.115 58.115 59.516 -1.401 RESID 83 (R): CB 28.107 28.107 29.988 -1.881 RESID 83 (R): H 8.151 8.151 8.371 -0.220 RESID 84 (R): N 111.791 111.791 116.934 -5.143 RESID 84 (R): HA 4.386 4.386 4.319 0.067 RESID 84 (R): CA 52.335 52.335 56.732 -4.397 RESID 84 (R): CB 27.987 27.987 30.542 -2.555 RESID 84 (R): H 7.571 7.571 7.838 -0.267 RESID 85 (D): N 123.157 123.157 119.960 3.197 RESID 85 (D): HA 4.373 4.373 4.640 -0.267 RESID 85 (D): CA 52.852 52.852 54.620 -1.768 RESID 85 (D): CB 42.482 42.482 42.200 0.282 RESID 85 (D): H 7.200 7.200 7.624 -0.424 RESID 86 (Y): N 123.389 123.389 127.933 -4.544 RESID 86 (Y): HA 4.092 4.092 4.501 -0.409 RESID 86 (Y): CA 58.674 58.674 57.845 0.829 RESID 86 (Y): CB 35.801 35.801 37.187 -1.386 RESID 86 (Y): H 8.440 8.440 9.104 -0.664 RESID 87 (F): N 117.092 117.092 119.924 -2.832 RESID 87 (F): HA 4.378 4.378 4.751 -0.373 RESID 87 (F): CA 57.433 57.433 57.786 -0.353 RESID 87 (F): CB 37.442 37.442 39.433 -1.991 RESID 87 (F): H 7.931 7.931 8.125 -0.194 RESID 88 (W): N 121.396 121.396 121.425 -0.029 RESID 88 (W): HA 3.798 3.798 4.266 -0.468 RESID 88 (W): CA 59.544 59.544 61.357 -1.813 RESID 88 (W): CB 26.293 26.293 29.310 -3.017 RESID 88 (W): H 9.757 9.757 8.958 0.799 RESID 89 (Q): N 117.760 117.760 120.330 -2.570 RESID 89 (Q): HA 4.393 4.393 4.064 0.329 RESID 89 (Q): CA 55.882 55.882 59.293 -3.411 RESID 89 (Q): CB 30.198 30.198 28.346 1.852 RESID 89 (Q): H 8.490 8.490 7.950 0.540 RESID 90 (T): N 118.285 118.285 113.465 4.820 RESID 90 (T): HA 3.686 3.686 4.223 -0.537 RESID 90 (T): CA 62.770 62.770 64.374 -1.604 RESID 90 (T): CB 66.664 66.664 68.816 -2.152 RESID 90 (T): H 7.932 7.932 7.894 0.038 RESID 91 (Y): N 118.448 118.448 118.055 0.393 RESID 91 (Y): HA 4.975 4.975 5.134 -0.159 RESID 91 (Y): CA 55.511 55.511 57.454 -1.943 RESID 91 (Y): CB 37.126 37.126 38.995 -1.869 RESID 91 (Y): H 8.009 8.009 8.017 -0.008 RESID 92 (A): N 122.351 122.351 124.906 -2.555 RESID 92 (A): HA 3.843 3.843 4.083 -0.240 RESID 92 (A): CA 54.108 54.108 54.878 -0.770 RESID 92 (A): CB 16.505 16.505 18.204 -1.699 RESID 92 (A): H 7.665 7.665 8.034 -0.369 RESID 93 (A): N 117.548 117.548 119.396 -1.848 RESID 93 (A): HA 3.702 3.702 3.818 -0.116 RESID 93 (A): CA 51.371 51.371 53.449 -2.078 RESID 93 (A): CB 14.292 14.292 17.575 -3.283 RESID 93 (A): H 8.275 8.275 8.422 -0.147 RESID 94 (W): N 115.303 115.303 113.955 1.348 RESID 94 (W): HA 4.669 4.669 5.021 -0.352 RESID 94 (W): CB 26.912 26.912 31.074 -4.162 RESID 94 (W): H 8.203 8.203 7.973 0.230 RESID 95 (I): N 120.680 120.680 121.702 -1.022 RESID 95 (I): HA 5.325 5.325 4.723 0.602 RESID 95 (I): CA 57.930 57.930 61.265 -3.335 RESID 95 (I): CB 36.508 36.508 38.289 -1.781 RESID 95 (I): H 7.153 7.153 7.471 -0.318 RESID 96 (Q): N 128.223 128.223 126.679 1.544 RESID 96 (Q): HA 4.691 4.691 4.856 -0.165 RESID 96 (Q): CB 28.885 28.885 29.619 -0.734 RESID 96 (Q): H 9.189 9.189 8.629 0.560 RESID 97 (P): HA 4.833 4.833 4.770 0.063 RESID 97 (P): CA 59.122 59.122 62.676 -3.554 RESID 97 (P): CB 29.515 29.515 32.373 -2.858 RESID 98 (M): N 120.815 120.815 121.337 -0.522 RESID 98 (M): HA 4.116 4.116 4.430 -0.314 RESID 98 (M): CA 52.944 52.944 56.160 -3.216 RESID 98 (M): CB 30.981 30.981 33.202 -2.221 RESID 98 (M): H 8.551 8.551 8.291 0.260 RESID 99 (E): N 124.677 124.677 121.324 3.353 RESID 99 (E): HA 4.220 4.220 4.517 -0.297 RESID 99 (E): CA 53.952 53.952 55.694 -1.742 RESID 99 (E): CB 27.803 27.803 30.241 -2.438 RESID 99 (E): H 8.532 8.532 8.343 0.189 N HA C CA CB H RESID 3 (H): ----- -0.284 ----- -2.539 -2.775 ----- RESID 4 (E): 3.279 -0.458 ----- -1.159 -3.724 0.823 RESID 5 (G): 2.557 ----- ----- -3.271 ----- -0.117 RESID 6 (E): 0.686 -0.132 ----- -1.161 -4.483 -0.062 RESID 7 (P): ----- 0.485 ----- -2.000 -1.276 ----- RESID 8 (V): 0.485 0.101 ----- -0.896 -4.316 0.867 RESID 9 (V): -1.668 -0.422 ----- -2.249 0.048 -0.732 RESID 10 (G): -0.816 ----- ----- -3.688 ----- 0.251 RESID 11 (M): 2.424 ----- ----- -2.073 -3.438 0.119 RESID 12 (D): 0.927 -0.157 ----- ----- -4.994 -0.077 RESID 13 (K): 4.770 -0.208 ----- -5.482 -3.516 -0.159 RESID 14 (S): -0.267 -0.137 ----- -3.135 -2.402 0.475 RESID 15 (L): -3.186 -0.426 ----- -0.909 1.016 -1.468 RESID 16 (F): -3.881 -0.073 ----- -2.920 -1.264 -0.279 RESID 17 (A): -1.239 -0.431 ----- -1.306 -2.044 -0.460 RESID 18 (G): -1.636 ----- ----- -2.088 ----- 0.032 RESID 19 (N): -2.145 -0.298 ----- ----- -3.161 0.283 RESID 20 (T): -2.537 -0.050 ----- -3.203 -1.136 -0.521 RESID 21 (V): 0.681 -0.070 ----- -2.142 -2.861 0.625 RESID 22 (I): -2.998 -0.195 ----- -1.645 -0.534 -0.096 RESID 23 (R): -4.481 0.478 ----- -3.581 0.027 0.076 RESID 24 (E): 1.726 0.317 ----- -3.328 -2.612 -0.189 RESID 25 (I): -3.819 -0.274 ----- -3.146 -1.387 -0.868 RESID 26 (T): -1.304 0.293 ----- -3.327 -2.477 -0.381 RESID 27 (V): -1.562 -0.122 ----- -3.079 -3.561 0.247 RESID 28 (Q): 2.081 -0.339 ----- ----- -3.329 0.022 RESID 29 (P): ----- 0.430 ----- -1.654 -1.879 ----- RESID 30 (N): -2.394 0.101 ----- -2.733 -2.614 -0.317 RESID 31 (I): -2.976 0.058 ----- -2.335 -1.494 0.057 RESID 32 (G): 3.701 ----- ----- -2.511 ----- 0.273 RESID 33 (L): -2.303 -0.493 ----- -1.271 -2.167 -0.646 RESID 34 (L): -2.025 0.174 ----- -2.809 -2.476 -0.119 RESID 35 (Y): 0.478 -0.185 ----- -2.031 -1.673 -1.525 RESID 36 (D): 0.278 -0.614 ----- -1.205 -3.578 0.094 RESID 37 (G): -3.649 ----- ----- -1.038 ----- -0.950 RESID 38 (M): 0.267 0.046 ----- -2.117 -2.670 0.736 RESID 39 (F): 2.101 0.044 ----- -2.593 -1.963 0.980 RESID 40 (S): -4.516 0.094 ----- -4.215 -2.352 -0.445 RESID 41 (G): 2.725 ----- ----- -2.862 ----- 0.380 RESID 42 (C): -2.314 0.213 ----- ----- -1.077 -0.334 RESID 43 (T): -4.480 -0.268 ----- -3.444 -2.457 -0.764 RESID 44 (A): 0.677 0.214 ----- -4.407 -1.345 0.143 RESID 45 (L): -0.401 -0.501 ----- -1.054 -1.800 -0.459 RESID 46 (E): 4.043 -0.228 ----- -1.349 -1.338 1.124 RESID 47 (K): -3.535 0.262 ----- -2.216 -1.126 -0.637 RESID 48 (L): 1.484 -0.684 ----- -3.134 -3.882 0.572 RESID 49 (I): 2.743 -0.611 ----- -1.969 -5.838 0.324 RESID 50 (L): 2.583 -0.826 ----- -3.119 -6.707 0.200 RESID 51 (T): -4.739 -0.501 ----- -2.076 -2.892 -1.727 RESID 52 (G): -1.920 ----- ----- -1.747 ----- 0.544 RESID 53 (E): 2.703 -0.397 ----- -1.813 -3.435 0.212 RESID 54 (D): -1.590 -0.007 ----- -4.007 -4.068 0.361 RESID 55 (P): ----- 0.650 ----- -2.655 -1.062 ----- RESID 56 (S): -6.316 0.083 ----- -2.429 -2.460 -0.057 RESID 57 (A): 1.215 -0.070 ----- -3.955 -2.085 -0.506 RESID 58 (Y): 2.491 0.099 ----- -2.956 -3.217 0.257 RESID 59 (S): 4.167 -0.410 ----- -3.438 -3.293 0.340 RESID 60 (A): -1.457 -0.821 ----- ----- -1.498 -1.074 RESID 61 (G): 2.294 ----- ----- -3.016 ----- 1.100 RESID 62 (D): 0.653 0.037 ----- ----- -2.540 0.689 RESID 63 (G): 4.283 ----- ----- -1.897 ----- 1.130 RESID 64 (L): 1.550 0.079 ----- -0.975 -1.850 -0.301 RESID 65 (R): -2.230 -0.366 ----- -2.403 -2.991 0.281 RESID 66 (D): -1.240 -0.258 ----- -2.612 -4.267 -0.425 RESID 67 (G): -0.260 ----- ----- -1.951 ----- 0.118 RESID 68 (A): 1.221 -0.226 ----- -2.359 -2.404 0.730 RESID 69 (D): -2.128 -0.154 ----- -2.957 -3.078 0.264 RESID 70 (F): -5.098 -0.558 ----- -2.892 -3.268 -1.311 RESID 71 (L): -0.435 0.015 ----- -3.710 -2.854 -0.787 RESID 72 (I): 3.442 0.063 ----- ----- -2.532 -0.009 RESID 73 (C): -2.407 0.118 ----- -4.641 -0.511 0.028 RESID 74 (V): -3.548 0.240 ----- -3.564 -4.873 -0.800 RESID 75 (P): ----- -0.354 ----- -1.496 -3.111 ----- RESID 76 (E): 1.976 -0.144 ----- -1.692 -2.077 0.150 RESID 77 (E): -2.823 -0.059 ----- -2.081 -2.958 0.710 RESID 78 (A): 0.827 0.103 ----- ----- -0.701 0.150 RESID 79 (L): 0.683 -0.200 ----- -1.265 -0.872 -0.269 RESID 80 (D): -1.876 0.050 ----- -2.902 -1.954 -0.246 RESID 81 (R): 0.169 -0.101 ----- -3.025 -2.735 -0.536 RESID 82 (Y): 1.512 -0.410 ----- 0.573 -1.120 0.256 RESID 83 (R): -5.980 -0.397 ----- -1.401 -1.881 -0.220 RESID 84 (R): -5.143 0.067 ----- -4.397 -2.555 -0.267 RESID 85 (D): 3.197 -0.267 ----- -1.768 0.282 -0.424 RESID 86 (Y): -4.544 -0.409 ----- 0.829 -1.386 -0.664 RESID 87 (F): -2.832 -0.373 ----- -0.353 -1.991 -0.194 RESID 88 (W): -0.029 -0.468 ----- -1.813 -3.017 0.799 RESID 89 (Q): -2.570 0.329 ----- -3.411 1.852 0.540 RESID 90 (T): 4.820 -0.537 ----- -1.604 -2.152 0.038 RESID 91 (Y): 0.393 -0.159 ----- -1.943 -1.869 -0.008 RESID 92 (A): -2.555 -0.240 ----- -0.770 -1.699 -0.369 RESID 93 (A): -1.848 -0.116 ----- -2.078 -3.283 -0.147 RESID 94 (W): 1.348 -0.352 ----- ----- -4.162 0.230 RESID 95 (I): -1.022 0.602 ----- -3.335 -1.781 -0.318 RESID 96 (Q): 1.544 -0.165 ----- ----- -0.734 0.560 RESID 97 (P): ----- 0.063 ----- -3.554 -2.858 ----- RESID 98 (M): -0.522 -0.314 ----- -3.216 -2.221 0.260 RESID 99 (E): 3.353 -0.297 ----- -1.742 -2.438 0.189 DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 91 Average Difference: 0.447 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 87 Average Difference: 0.139 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.636 ppm Count: 88 Average Difference: 2.398 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 2.731 ppm Count: 88 Average Difference: 2.366 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 91 Average Difference: 0.040 +/- 0.583 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.340 0.033 RESID 2 (S): CA 55.756 55.756 58.442 -2.686 RESID 2 (S): CB 61.143 61.143 63.221 -2.078 RESID 3 (H): HA 4.613 4.613 4.320 0.293 RESID 3 (H): CA 52.991 52.991 57.227 -4.236 RESID 3 (H): CB 26.607 26.607 27.884 -1.277 RESID 4 (E): N 122.124 122.124 119.119 3.005 RESID 4 (E): HA 4.171 4.171 4.587 -0.416 RESID 4 (E): CA 54.441 54.441 55.353 -0.912 RESID 4 (E): CB 27.585 27.585 33.232 -5.647 RESID 4 (E): H 8.415 8.415 7.957 0.458 RESID 5 (G): N 110.434 110.434 107.639 2.795 RESID 5 (G): CA 42.610 42.610 44.716 -2.106 RESID 5 (G): H 8.488 8.488 8.212 0.276 RESID 6 (E): N 121.376 121.376 121.664 -0.288 RESID 6 (E): HA 4.560 4.560 4.466 0.094 RESID 6 (E): CA 51.629 51.629 53.417 -1.788 RESID 6 (E): CB 26.998 26.998 30.427 -3.429 RESID 6 (E): H 7.954 7.954 8.497 -0.543 RESID 7 (P): HA 4.464 4.464 3.992 0.472 RESID 7 (P): CA 60.517 60.517 62.327 -1.810 RESID 7 (P): CB 29.486 29.486 30.332 -0.846 RESID 8 (V): N 120.493 120.493 118.785 1.708 RESID 8 (V): HA 4.387 4.387 4.378 0.009 RESID 8 (V): CA 58.483 58.483 59.196 -0.713 RESID 8 (V): CB 31.177 31.177 35.333 -4.156 RESID 8 (V): H 8.177 8.177 7.609 0.568 RESID 9 (V): N 124.516 124.516 125.963 -1.447 RESID 9 (V): HA 4.024 4.024 4.654 -0.630 RESID 9 (V): CA 60.336 60.336 61.010 -0.674 RESID 9 (V): CB 29.995 29.995 31.162 -1.167 RESID 9 (V): H 8.246 8.246 8.739 -0.493 RESID 10 (G): N 114.968 114.968 114.991 -0.023 RESID 10 (G): CA 42.318 42.318 44.618 -2.300 RESID 10 (G): H 8.595 8.595 7.967 0.628 RESID 11 (M): N 120.532 120.532 118.618 1.914 RESID 11 (M): CA 53.802 53.802 56.523 -2.721 RESID 11 (M): CB 30.698 30.698 31.820 -1.123 RESID 11 (M): H 8.320 8.320 8.415 -0.095 RESID 12 (D): N 120.515 120.515 118.985 1.530 RESID 12 (D): HA 4.637 4.637 4.856 -0.219 RESID 12 (D): CB 38.090 38.090 42.871 -4.781 RESID 12 (D): H 8.261 8.261 8.180 0.081 RESID 13 (K): N 123.685 123.685 124.787 -1.102 RESID 13 (K): HA 4.623 4.623 4.801 -0.178 RESID 13 (K): CA 50.898 50.898 55.975 -5.077 RESID 13 (K): CB 30.003 30.003 30.726 -0.723 RESID 13 (K): H 8.579 8.579 8.635 -0.056 RESID 14 (S): N 115.048 115.048 116.231 -1.183 RESID 14 (S): HA 4.447 4.447 4.632 -0.185 RESID 14 (S): CA 56.917 56.917 59.451 -2.534 RESID 14 (S): CB 61.536 61.536 64.255 -2.719 RESID 14 (S): H 8.507 8.507 8.977 -0.470 RESID 15 (L): N 119.294 119.294 120.264 -0.970 RESID 15 (L): HA 3.989 3.989 4.537 -0.548 RESID 15 (L): CA 53.219 53.219 55.233 -2.014 RESID 15 (L): CB 39.813 39.813 42.418 -2.605 RESID 15 (L): H 6.908 6.908 8.355 -1.447 RESID 16 (F): N 117.103 117.103 119.548 -2.445 RESID 16 (F): HA 4.397 4.397 4.506 -0.109 RESID 16 (F): CA 56.719 56.719 59.788 -3.069 RESID 16 (F): CB 37.917 37.917 39.039 -1.122 RESID 16 (F): H 7.658 7.658 8.092 -0.434 RESID 17 (A): N 120.694 120.694 120.582 0.112 RESID 17 (A): HA 3.964 3.964 4.360 -0.396 RESID 17 (A): CA 51.840 51.840 52.311 -0.471 RESID 17 (A): CB 15.004 15.004 16.583 -1.579 RESID 17 (A): H 7.514 7.514 8.044 -0.530 RESID 18 (G): N 110.007 110.007 106.936 3.071 RESID 18 (G): CA 43.150 43.150 45.230 -2.080 RESID 18 (G): H 8.204 8.204 8.076 0.128 RESID 19 (N): N 119.323 119.323 121.066 -1.743 RESID 19 (N): HA 4.733 4.733 4.991 -0.258 RESID 19 (N): CB 36.020 36.020 38.961 -2.941 RESID 19 (N): H 8.124 8.124 7.751 0.373 RESID 20 (T): N 116.844 116.844 117.136 -0.292 RESID 20 (T): HA 4.243 4.243 4.165 0.078 RESID 20 (T): CA 60.224 60.224 63.084 -2.860 RESID 20 (T): CB 66.167 66.167 68.097 -1.930 RESID 20 (T): H 8.400 8.400 8.684 -0.284 RESID 21 (V): N 117.661 117.661 117.703 -0.042 RESID 21 (V): HA 4.161 4.161 4.280 -0.119 RESID 21 (V): CA 59.739 59.739 61.057 -1.318 RESID 21 (V): CB 31.224 31.224 33.067 -1.843 RESID 21 (V): H 8.412 8.412 7.770 0.642 RESID 22 (I): N 120.465 120.465 123.731 -3.266 RESID 22 (I): HA 3.873 3.873 4.137 -0.264 RESID 22 (I): CA 59.860 59.860 60.824 -0.964 RESID 22 (I): CB 37.052 37.052 37.743 -0.691 RESID 22 (I): H 7.300 7.300 7.515 -0.215 RESID 23 (R): N 122.168 122.168 126.702 -4.534 RESID 23 (R): HA 4.940 4.940 4.358 0.582 RESID 23 (R): CA 54.175 54.175 58.429 -4.254 RESID 23 (R): CB 30.921 30.921 31.036 -0.115 RESID 23 (R): H 8.328 8.328 8.231 0.097 RESID 24 (E): N 117.968 117.968 116.765 1.203 RESID 24 (E): HA 5.100 5.100 5.008 0.092 RESID 24 (E): CA 51.948 51.948 55.248 -3.300 RESID 24 (E): CB 30.737 30.737 32.468 -1.731 RESID 24 (E): H 7.474 7.474 7.857 -0.383 RESID 25 (I): N 121.135 121.135 127.211 -6.076 RESID 25 (I): HA 4.205 4.205 4.418 -0.213 RESID 25 (I): CA 57.149 57.149 59.715 -2.567 RESID 25 (I): CB 39.882 39.882 38.628 1.254 RESID 25 (I): H 7.591 7.591 8.960 -1.369 RESID 26 (T): N 122.935 122.935 124.355 -1.420 RESID 26 (T): HA 4.999 4.999 4.376 0.623 RESID 26 (T): CA 59.185 59.185 63.385 -4.200 RESID 26 (T): CB 67.259 67.259 68.876 -1.617 RESID 26 (T): H 8.243 8.243 8.555 -0.312 RESID 27 (V): N 124.220 124.220 124.607 -0.387 RESID 27 (V): HA 4.421 4.421 4.583 -0.162 RESID 27 (V): CA 58.144 58.144 59.712 -1.569 RESID 27 (V): CB 30.727 30.727 35.080 -4.353 RESID 27 (V): H 9.216 9.216 8.907 0.309 RESID 28 (Q): N 129.280 129.280 121.448 7.832 RESID 28 (Q): HA 4.702 4.702 5.359 -0.657 RESID 28 (Q): CB 25.480 25.480 30.795 -5.315 RESID 28 (Q): H 8.782 8.782 8.857 -0.075 RESID 29 (P): HA 3.457 3.457 3.357 0.100 RESID 29 (P): CA 60.712 60.712 62.670 -1.958 RESID 29 (P): CB 30.122 30.122 32.144 -2.022 RESID 30 (N): N 113.396 113.396 113.739 -0.343 RESID 30 (N): HA 4.329 4.329 4.135 0.194 RESID 30 (N): CA 51.999 51.999 54.900 -2.901 RESID 30 (N): CB 34.627 34.627 37.558 -2.931 RESID 30 (N): H 8.199 8.199 8.492 -0.293 RESID 31 (I): N 115.907 115.907 122.066 -6.159 RESID 31 (I): HA 4.395 4.395 4.226 0.169 RESID 31 (I): CA 57.434 57.434 59.728 -2.294 RESID 31 (I): CB 36.859 36.859 36.458 0.401 RESID 31 (I): H 8.201 8.201 7.347 0.854 RESID 32 (G): N 111.217 111.217 115.878 -4.661 RESID 32 (G): CA 41.729 41.729 44.466 -2.737 RESID 32 (G): H 7.998 7.998 7.885 0.113 RESID 33 (L): N 120.007 120.007 122.822 -2.815 RESID 33 (L): HA 3.880 3.880 4.271 -0.391 RESID 33 (L): CA 53.595 53.595 55.703 -2.108 RESID 33 (L): CB 40.528 40.528 42.881 -2.353 RESID 33 (L): H 7.820 7.820 8.300 -0.480 RESID 34 (L): N 128.106 128.106 127.242 0.864 RESID 34 (L): HA 4.485 4.485 4.281 0.204 RESID 34 (L): CA 51.078 51.078 54.728 -3.650 RESID 34 (L): CB 37.447 37.447 41.589 -4.141 RESID 34 (L): H 8.551 8.551 8.242 0.309 RESID 35 (Y): N 121.473 121.473 119.923 1.550 RESID 35 (Y): HA 4.240 4.240 4.718 -0.478 RESID 35 (Y): CA 53.814 53.814 54.840 -1.026 RESID 35 (Y): CB 36.868 36.868 40.138 -3.270 RESID 35 (Y): H 6.363 6.363 7.831 -1.468 RESID 36 (D): N 119.590 119.590 118.489 1.101 RESID 36 (D): HA 3.980 3.980 4.722 -0.742 RESID 36 (D): CA 52.760 52.760 54.404 -1.645 RESID 36 (D): CB 37.119 37.119 41.820 -4.701 RESID 36 (D): H 8.573 8.573 8.488 0.085 RESID 37 (G): N 108.636 108.636 110.695 -2.059 RESID 37 (G): CA 44.335 44.335 46.509 -2.174 RESID 37 (G): H 7.903 7.903 8.872 -0.969 RESID 38 (M): N 120.339 120.339 119.762 0.577 RESID 38 (M): HA 3.631 3.631 3.757 -0.126 RESID 38 (M): CA 56.101 56.101 57.470 -1.369 RESID 38 (M): CB 29.166 29.166 31.018 -1.852 RESID 38 (M): H 7.873 7.873 7.164 0.709 RESID 39 (F): N 115.430 115.430 113.977 1.453 RESID 39 (F): HA 4.908 4.908 4.693 0.215 RESID 39 (F): CA 52.898 52.898 56.558 -3.660 RESID 39 (F): CB 36.647 36.647 38.616 -1.969 RESID 39 (F): H 8.504 8.504 7.702 0.802 RESID 40 (S): N 113.647 113.647 115.846 -2.199 RESID 40 (S): HA 4.238 4.238 4.263 -0.025 RESID 40 (S): CA 56.954 56.954 60.483 -3.529 RESID 40 (S): CB 60.458 60.458 63.135 -2.677 RESID 40 (S): H 7.264 7.264 7.755 -0.491 RESID 41 (G): N 115.225 115.225 115.324 -0.099 RESID 41 (G): CA 42.941 42.941 44.980 -2.039 RESID 41 (G): H 9.110 9.110 8.893 0.217 RESID 42 (C): N 120.385 120.385 120.974 -0.589 RESID 42 (C): HA 4.761 4.761 4.627 0.134 RESID 42 (C): CB 23.867 23.867 25.461 -1.594 RESID 42 (C): H 7.929 7.929 7.925 0.004 RESID 43 (T): N 113.920 113.920 116.737 -2.817 RESID 43 (T): HA 3.863 3.863 4.058 -0.195 RESID 43 (T): CA 61.663 61.663 64.238 -2.575 RESID 43 (T): CB 66.027 66.027 68.465 -2.438 RESID 43 (T): H 7.495 7.495 8.314 -0.819 RESID 44 (A): N 123.479 123.479 121.804 1.675 RESID 44 (A): HA 4.477 4.477 4.589 -0.112 RESID 44 (A): CA 48.198 48.198 51.172 -2.974 RESID 44 (A): CB 17.096 17.096 19.965 -2.869 RESID 44 (A): H 8.551 8.551 7.893 0.658 RESID 45 (L): N 121.070 121.070 122.545 -1.475 RESID 45 (L): HA 3.981 3.981 4.403 -0.422 RESID 45 (L): CA 53.838 53.838 55.429 -1.591 RESID 45 (L): CB 40.243 40.243 42.227 -1.984 RESID 45 (L): H 6.819 6.819 7.615 -0.796 RESID 46 (E): N 128.627 128.627 122.264 6.363 RESID 46 (E): HA 4.511 4.511 4.675 -0.164 RESID 46 (E): CA 54.357 54.357 55.607 -1.250 RESID 46 (E): CB 29.883 29.883 31.556 -1.673 RESID 46 (E): H 9.401 9.401 8.364 1.037 RESID 47 (K): N 116.297 116.297 120.275 -3.978 RESID 47 (K): HA 5.128 5.128 4.776 0.352 RESID 47 (K): CA 52.808 52.808 55.604 -2.796 RESID 47 (K): CB 35.325 35.325 36.517 -1.192 RESID 47 (K): H 7.171 7.171 7.778 -0.607 RESID 48 (L): N 125.474 125.474 126.596 -1.122 RESID 48 (L): HA 4.403 4.403 5.004 -0.601 RESID 48 (L): CA 50.489 50.489 53.433 -2.944 RESID 48 (L): CB 41.991 41.991 45.857 -3.866 RESID 48 (L): H 8.715 8.715 8.219 0.496 RESID 49 (I): N 127.246 127.246 123.166 4.080 RESID 49 (I): HA 4.145 4.145 4.768 -0.623 RESID 49 (I): CA 58.314 58.314 59.718 -1.404 RESID 49 (I): CB 36.125 36.125 41.862 -5.737 RESID 49 (I): H 9.131 9.131 8.492 0.639 RESID 50 (L): N 128.685 128.685 123.863 4.822 RESID 50 (L): HA 4.417 4.417 5.133 -0.716 RESID 50 (L): CA 50.414 50.414 53.676 -3.262 RESID 50 (L): CB 36.390 36.390 44.874 -8.484 RESID 50 (L): H 8.553 8.553 8.483 0.070 RESID 51 (T): N 109.751 109.751 113.115 -3.364 RESID 51 (T): HA 3.935 3.935 4.650 -0.715 RESID 51 (T): CA 60.194 60.194 60.874 -0.680 RESID 51 (T): CB 66.107 66.107 68.619 -2.512 RESID 51 (T): H 6.964 6.964 8.765 -1.801 RESID 52 (G): N 108.656 108.656 110.107 -1.451 RESID 52 (G): CA 42.432 42.432 44.178 -1.746 RESID 52 (G): H 8.409 8.409 7.885 0.524 RESID 53 (E): N 119.733 119.733 119.460 0.273 RESID 53 (E): HA 4.061 4.061 4.572 -0.511 RESID 53 (E): CA 54.296 54.296 55.926 -1.630 RESID 53 (E): CB 27.425 27.425 30.636 -3.211 RESID 53 (E): H 8.741 8.741 8.844 -0.103 RESID 54 (D): N 118.231 118.231 116.782 1.449 RESID 54 (D): HA 5.035 5.035 4.552 0.483 RESID 54 (D): CA 46.882 46.882 51.128 -4.246 RESID 54 (D): CB 39.822 39.822 43.620 -3.799 RESID 54 (D): H 8.309 8.309 7.643 0.666 RESID 55 (P): HA 3.920 3.920 3.902 0.018 RESID 55 (P): CA 61.140 61.140 64.428 -3.288 RESID 55 (P): CB 30.606 30.606 31.989 -1.383 RESID 56 (S): N 108.966 108.966 115.096 -6.130 RESID 56 (S): HA 4.494 4.494 4.337 0.157 RESID 56 (S): CA 57.752 57.752 60.389 -2.637 RESID 56 (S): CB 60.574 60.574 63.020 -2.446 RESID 56 (S): H 7.998 7.998 8.583 -0.585 RESID 57 (A): N 123.346 123.346 121.721 1.625 RESID 57 (A): HA 4.197 4.197 4.433 -0.236 RESID 57 (A): CA 49.452 49.452 52.490 -3.038 RESID 57 (A): CB 17.341 17.341 19.343 -2.002 RESID 57 (A): H 7.770 7.770 7.526 0.244 RESID 58 (Y): N 118.640 118.640 116.423 2.217 RESID 58 (Y): HA 4.844 4.844 4.794 0.050 RESID 58 (Y): CA 54.841 54.841 58.005 -3.164 RESID 58 (Y): CB 39.626 39.626 42.707 -3.081 RESID 58 (Y): H 7.878 7.878 7.521 0.357 RESID 59 (S): N 118.841 118.841 114.728 4.113 RESID 59 (S): HA 4.584 4.584 4.755 -0.171 RESID 59 (S): CA 54.332 54.332 57.524 -3.192 RESID 59 (S): CB 62.866 62.866 65.789 -2.923 RESID 59 (S): H 9.289 9.289 8.584 0.705 RESID 60 (A): N 125.034 125.034 121.058 3.976 RESID 60 (A): HA 4.726 4.726 4.515 0.211 RESID 60 (A): CB 20.233 20.233 19.538 0.695 RESID 60 (A): H 7.473 7.473 8.403 -0.930 RESID 61 (G): N 109.267 109.267 109.238 0.029 RESID 61 (G): CA 41.504 41.504 47.014 -5.510 RESID 61 (G): H 9.368 9.368 8.401 0.967 RESID 62 (D): N 121.898 121.898 124.868 -2.970 RESID 62 (D): HA 4.673 4.673 4.865 -0.192 RESID 62 (D): CB 38.468 38.468 41.478 -3.010 RESID 62 (D): H 9.236 9.236 8.295 0.941 RESID 63 (G): N 111.438 111.438 107.732 3.706 RESID 63 (G): CA 43.099 43.099 45.730 -2.631 RESID 63 (G): H 8.774 8.774 8.555 0.219 RESID 64 (L): N 125.900 125.900 122.068 3.832 RESID 64 (L): HA 4.169 4.169 4.067 0.102 RESID 64 (L): CA 56.103 56.103 57.722 -1.619 RESID 64 (L): CB 40.431 40.431 42.263 -1.832 RESID 64 (L): H 7.483 7.483 7.754 -0.271 RESID 65 (R): N 111.696 111.696 114.205 -2.509 RESID 65 (R): HA 4.057 4.057 4.625 -0.568 RESID 65 (R): CA 51.787 51.787 54.396 -2.609 RESID 65 (R): CB 26.474 26.474 29.341 -2.867 RESID 65 (R): H 8.071 8.071 7.766 0.305 RESID 66 (D): N 120.559 120.559 122.563 -2.004 RESID 66 (D): HA 4.121 4.121 4.414 -0.293 RESID 66 (D): CA 53.462 53.462 56.554 -3.092 RESID 66 (D): CB 37.557 37.557 41.286 -3.729 RESID 66 (D): H 7.293 7.293 7.874 -0.581 RESID 67 (G): N 110.131 110.131 111.379 -1.248 RESID 67 (G): CA 43.985 43.985 45.500 -1.515 RESID 67 (G): H 8.695 8.695 8.577 0.118 RESID 68 (A): N 123.462 123.462 123.996 -0.534 RESID 68 (A): HA 4.385 4.385 4.582 -0.197 RESID 68 (A): CA 49.065 49.065 50.954 -1.889 RESID 68 (A): CB 19.402 19.402 21.657 -2.255 RESID 68 (A): H 8.058 8.058 7.621 0.437 RESID 69 (D): N 116.343 116.343 116.818 -0.475 RESID 69 (D): HA 4.524 4.524 4.427 0.097 RESID 69 (D): CA 51.240 51.240 53.973 -2.733 RESID 69 (D): CB 39.076 39.076 42.982 -3.906 RESID 69 (D): H 8.721 8.721 8.598 0.123 RESID 70 (F): N 113.658 113.658 119.664 -6.006 RESID 70 (F): HA 4.648 4.648 4.907 -0.259 RESID 70 (F): CA 52.114 52.114 55.763 -3.649 RESID 70 (F): CB 38.375 38.375 40.721 -2.346 RESID 70 (F): H 5.865 5.865 7.169 -1.304 RESID 71 (L): N 119.766 119.766 121.637 -1.871 RESID 71 (L): HA 4.915 4.915 4.819 0.096 RESID 71 (L): CA 50.797 50.797 54.251 -3.454 RESID 71 (L): CB 41.482 41.482 43.431 -1.949 RESID 71 (L): H 7.964 7.964 8.600 -0.636 RESID 72 (I): N 123.675 123.675 122.394 1.281 RESID 72 (I): HA 4.728 4.728 4.215 0.513 RESID 72 (I): CB 36.921 36.921 39.104 -2.183 RESID 72 (I): H 9.073 9.073 8.914 0.159 RESID 73 (C): N 125.409 125.409 125.834 -0.425 RESID 73 (C): HA 5.534 5.534 5.410 0.124 RESID 73 (C): CA 54.056 54.056 57.415 -3.359 RESID 73 (C): CB 27.753 27.753 30.416 -2.663 RESID 73 (C): H 9.060 9.060 8.201 0.859 RESID 74 (V): N 114.408 114.408 117.582 -3.174 RESID 74 (V): HA 4.951 4.951 4.758 0.193 RESID 74 (V): CA 54.229 54.229 57.462 -3.233 RESID 74 (V): CB 29.675 29.675 33.900 -4.225 RESID 74 (V): H 7.938 7.938 8.617 -0.679 RESID 75 (P): HA 4.283 4.283 4.650 -0.367 RESID 75 (P): CA 60.889 60.889 62.600 -1.711 RESID 75 (P): CB 29.499 29.499 32.876 -3.377 RESID 76 (E): N 126.159 126.159 121.761 4.398 RESID 76 (E): HA 3.664 3.664 3.852 -0.188 RESID 76 (E): CA 58.112 58.112 59.751 -1.639 RESID 76 (E): CB 26.894 26.894 28.825 -1.931 RESID 76 (E): H 9.130 9.130 8.736 0.394 RESID 77 (E): N 117.145 117.145 118.399 -1.254 RESID 77 (E): HA 4.100 4.100 4.213 -0.113 RESID 77 (E): CA 55.734 55.734 58.130 -2.396 RESID 77 (E): CB 26.315 26.315 29.574 -3.259 RESID 77 (E): H 9.350 9.350 8.512 0.838 RESID 78 (A): N 120.398 120.398 121.274 -0.876 RESID 78 (A): HA 4.699 4.699 4.362 0.337 RESID 78 (A): CB 18.962 18.962 18.939 0.023 RESID 78 (A): H 8.044 8.044 7.653 0.391 RESID 79 (L): N 122.497 122.497 120.213 2.284 RESID 79 (L): HA 3.710 3.710 3.993 -0.283 RESID 79 (L): CA 56.837 56.837 57.988 -1.151 RESID 79 (L): CB 40.952 40.952 41.849 -0.897 RESID 79 (L): H 7.331 7.331 7.371 -0.040 RESID 80 (D): N 116.432 116.432 117.688 -1.256 RESID 80 (D): HA 4.357 4.357 4.376 -0.019 RESID 80 (D): CA 54.751 54.751 57.179 -2.428 RESID 80 (D): CB 38.534 38.534 40.547 -2.013 RESID 80 (D): H 8.305 8.305 8.400 -0.095 RESID 81 (R): N 119.433 119.433 119.735 -0.302 RESID 81 (R): HA 3.894 3.894 3.922 -0.028 RESID 81 (R): CA 56.473 56.473 59.484 -3.011 RESID 81 (R): CB 27.481 27.481 30.087 -2.606 RESID 81 (R): H 7.638 7.638 8.361 -0.723 RESID 82 (Y): N 116.397 116.397 115.492 0.905 RESID 82 (Y): HA 3.830 3.830 4.128 -0.298 RESID 82 (Y): CA 61.170 61.170 60.987 0.183 RESID 82 (Y): CB 37.031 37.031 37.998 -0.967 RESID 82 (Y): H 8.198 8.198 7.915 0.283 RESID 83 (R): N 113.114 113.114 119.419 -6.305 RESID 83 (R): HA 3.728 3.728 3.983 -0.255 RESID 83 (R): CA 58.115 58.115 59.631 -1.516 RESID 83 (R): CB 28.107 28.107 30.367 -2.260 RESID 83 (R): H 8.151 8.151 7.560 0.591 RESID 84 (R): N 111.791 111.791 115.920 -4.129 RESID 84 (R): HA 4.386 4.386 4.199 0.187 RESID 84 (R): CA 52.335 52.335 56.886 -4.551 RESID 84 (R): CB 27.987 27.987 29.860 -1.873 RESID 84 (R): H 7.571 7.571 7.868 -0.297 RESID 85 (D): N 123.157 123.157 120.991 2.166 RESID 85 (D): HA 4.373 4.373 4.732 -0.359 RESID 85 (D): CA 52.852 52.852 54.549 -1.697 RESID 85 (D): CB 42.482 42.482 42.638 -0.156 RESID 85 (D): H 7.200 7.200 7.602 -0.402 RESID 86 (Y): N 123.389 123.389 127.202 -3.813 RESID 86 (Y): HA 4.092 4.092 4.327 -0.235 RESID 86 (Y): CA 58.674 58.674 61.154 -2.480 RESID 86 (Y): CB 35.801 35.801 38.866 -3.065 RESID 86 (Y): H 8.440 8.440 8.864 -0.424 RESID 87 (F): N 117.092 117.092 118.098 -1.006 RESID 87 (F): HA 4.378 4.378 4.423 -0.045 RESID 87 (F): CA 57.433 57.433 60.688 -3.255 RESID 87 (F): CB 37.442 37.442 39.397 -1.955 RESID 87 (F): H 7.931 7.931 8.691 -0.760 RESID 88 (W): N 121.396 121.396 120.104 1.292 RESID 88 (W): HA 3.798 3.798 4.697 -0.899 RESID 88 (W): CA 59.544 59.544 61.533 -1.990 RESID 88 (W): CB 26.293 26.293 29.564 -3.271 RESID 88 (W): H 9.757 9.757 8.323 1.434 RESID 89 (Q): N 117.760 117.760 120.175 -2.415 RESID 89 (Q): HA 4.393 4.393 3.995 0.398 RESID 89 (Q): CA 55.882 55.882 59.365 -3.483 RESID 89 (Q): CB 30.198 30.198 28.172 2.026 RESID 89 (Q): H 8.490 8.490 8.557 -0.067 RESID 90 (T): N 118.285 118.285 115.912 2.373 RESID 90 (T): HA 3.686 3.686 3.988 -0.302 RESID 90 (T): CA 62.770 62.770 65.848 -3.078 RESID 90 (T): CB 66.664 66.664 68.753 -2.089 RESID 90 (T): H 7.932 7.932 7.841 0.091 RESID 91 (Y): N 118.448 118.448 118.824 -0.376 RESID 91 (Y): HA 4.975 4.975 5.057 -0.082 RESID 91 (Y): CA 55.511 55.511 58.079 -2.568 RESID 91 (Y): CB 37.126 37.126 37.996 -0.870 RESID 91 (Y): H 8.009 8.009 8.193 -0.184 RESID 92 (A): N 122.351 122.351 122.914 -0.563 RESID 92 (A): HA 3.843 3.843 4.185 -0.342 RESID 92 (A): CA 54.108 54.108 54.710 -0.602 RESID 92 (A): CB 16.505 16.505 17.817 -1.312 RESID 92 (A): H 7.665 7.665 7.877 -0.212 RESID 93 (A): N 117.548 117.548 120.302 -2.754 RESID 93 (A): HA 3.702 3.702 3.807 -0.105 RESID 93 (A): CA 51.371 51.371 53.409 -2.038 RESID 93 (A): CB 14.292 14.292 17.706 -3.414 RESID 93 (A): H 8.275 8.275 8.060 0.215 RESID 94 (W): N 115.303 115.303 114.720 0.583 RESID 94 (W): HA 4.669 4.669 4.956 -0.287 RESID 94 (W): CB 26.912 26.912 30.081 -3.168 RESID 94 (W): H 8.203 8.203 7.764 0.439 RESID 95 (I): N 120.680 120.680 121.007 -0.327 RESID 95 (I): HA 5.325 5.325 4.206 1.119 RESID 95 (I): CA 57.930 57.930 61.867 -3.937 RESID 95 (I): CB 36.508 36.508 38.369 -1.861 RESID 95 (I): H 7.153 7.153 7.317 -0.164 RESID 96 (Q): N 128.223 128.223 125.529 2.694 RESID 96 (Q): HA 4.691 4.691 4.933 -0.242 RESID 96 (Q): CB 28.885 28.885 29.523 -0.638 RESID 96 (Q): H 9.189 9.189 8.677 0.512 RESID 97 (P): HA 4.833 4.833 4.848 -0.015 RESID 97 (P): CA 59.122 59.122 62.760 -3.638 RESID 97 (P): CB 29.515 29.515 32.674 -3.159 RESID 98 (M): N 120.815 120.815 117.127 3.688 RESID 98 (M): HA 4.116 4.116 4.728 -0.612 RESID 98 (M): CA 52.944 52.944 55.122 -2.178 RESID 98 (M): CB 30.981 30.981 34.174 -3.193 RESID 98 (M): H 8.551 8.551 7.947 0.604 RESID 99 (E): N 124.677 124.677 120.219 4.458 RESID 99 (E): HA 4.220 4.220 4.582 -0.362 RESID 99 (E): CA 53.952 53.952 55.542 -1.590 RESID 99 (E): CB 27.803 27.803 30.132 -2.329 RESID 99 (E): H 8.532 8.532 8.355 0.177 N HA C CA CB H RESID 3 (H): ----- 0.293 ----- -4.236 -1.277 ----- RESID 4 (E): 3.005 -0.416 ----- -0.912 -5.647 0.458 RESID 5 (G): 2.795 ----- ----- -2.106 ----- 0.276 RESID 6 (E): -0.288 0.094 ----- -1.788 -3.429 -0.543 RESID 7 (P): ----- 0.472 ----- -1.810 -0.846 ----- RESID 8 (V): 1.708 0.009 ----- -0.713 -4.156 0.568 RESID 9 (V): -1.447 -0.630 ----- -0.674 -1.167 -0.493 RESID 10 (G): -0.023 ----- ----- -2.300 ----- 0.628 RESID 11 (M): 1.914 ----- ----- -2.721 -1.123 -0.095 RESID 12 (D): 1.530 -0.219 ----- ----- -4.781 0.081 RESID 13 (K): -1.102 -0.178 ----- -5.077 -0.723 -0.056 RESID 14 (S): -1.183 -0.185 ----- -2.534 -2.719 -0.470 RESID 15 (L): -0.970 -0.548 ----- -2.014 -2.605 -1.447 RESID 16 (F): -2.445 -0.109 ----- -3.069 -1.122 -0.434 RESID 17 (A): 0.112 -0.396 ----- -0.471 -1.579 -0.530 RESID 18 (G): 3.071 ----- ----- -2.080 ----- 0.128 RESID 19 (N): -1.743 -0.258 ----- ----- -2.941 0.373 RESID 20 (T): -0.292 0.078 ----- -2.860 -1.930 -0.284 RESID 21 (V): -0.042 -0.119 ----- -1.318 -1.843 0.642 RESID 22 (I): -3.266 -0.264 ----- -0.964 -0.691 -0.215 RESID 23 (R): -4.534 0.582 ----- -4.254 -0.115 0.097 RESID 24 (E): 1.203 0.092 ----- -3.300 -1.731 -0.383 RESID 25 (I): -6.076 -0.213 ----- -2.567 1.254 -1.369 RESID 26 (T): -1.420 0.623 ----- -4.200 -1.617 -0.312 RESID 27 (V): -0.387 -0.162 ----- -1.569 -4.353 0.309 RESID 28 (Q): 7.832 -0.657 ----- ----- -5.315 -0.075 RESID 29 (P): ----- 0.100 ----- -1.958 -2.022 ----- RESID 30 (N): -0.343 0.194 ----- -2.901 -2.931 -0.293 RESID 31 (I): -6.159 0.169 ----- -2.294 0.401 0.854 RESID 32 (G): -4.661 ----- ----- -2.737 ----- 0.113 RESID 33 (L): -2.815 -0.391 ----- -2.108 -2.353 -0.480 RESID 34 (L): 0.864 0.204 ----- -3.650 -4.141 0.309 RESID 35 (Y): 1.550 -0.478 ----- -1.026 -3.270 -1.468 RESID 36 (D): 1.101 -0.742 ----- -1.645 -4.701 0.085 RESID 37 (G): -2.059 ----- ----- -2.174 ----- -0.969 RESID 38 (M): 0.577 -0.126 ----- -1.369 -1.852 0.709 RESID 39 (F): 1.453 0.215 ----- -3.660 -1.969 0.802 RESID 40 (S): -2.199 -0.025 ----- -3.529 -2.677 -0.491 RESID 41 (G): -0.099 ----- ----- -2.039 ----- 0.217 RESID 42 (C): -0.589 0.134 ----- ----- -1.594 0.004 RESID 43 (T): -2.817 -0.195 ----- -2.575 -2.438 -0.819 RESID 44 (A): 1.675 -0.112 ----- -2.974 -2.869 0.658 RESID 45 (L): -1.475 -0.422 ----- -1.591 -1.984 -0.796 RESID 46 (E): 6.363 -0.164 ----- -1.250 -1.673 1.037 RESID 47 (K): -3.978 0.352 ----- -2.796 -1.192 -0.607 RESID 48 (L): -1.122 -0.601 ----- -2.944 -3.866 0.496 RESID 49 (I): 4.080 -0.623 ----- -1.404 -5.737 0.639 RESID 50 (L): 4.822 -0.716 ----- -3.262 -8.484 0.070 RESID 51 (T): -3.364 -0.715 ----- -0.680 -2.512 -1.801 RESID 52 (G): -1.451 ----- ----- -1.746 ----- 0.524 RESID 53 (E): 0.273 -0.511 ----- -1.630 -3.211 -0.103 RESID 54 (D): 1.449 0.483 ----- -4.246 -3.799 0.666 RESID 55 (P): ----- 0.018 ----- -3.288 -1.383 ----- RESID 56 (S): -6.130 0.157 ----- -2.637 -2.446 -0.585 RESID 57 (A): 1.625 -0.236 ----- -3.038 -2.002 0.244 RESID 58 (Y): 2.217 0.050 ----- -3.164 -3.081 0.357 RESID 59 (S): 4.113 -0.171 ----- -3.192 -2.923 0.705 RESID 60 (A): 3.976 0.211 ----- ----- 0.695 -0.930 RESID 61 (G): 0.029 ----- ----- -5.510 ----- 0.967 RESID 62 (D): -2.970 -0.192 ----- ----- -3.010 0.941 RESID 63 (G): 3.706 ----- ----- -2.631 ----- 0.219 RESID 64 (L): 3.832 0.102 ----- -1.619 -1.832 -0.271 RESID 65 (R): -2.509 -0.568 ----- -2.609 -2.867 0.305 RESID 66 (D): -2.004 -0.293 ----- -3.092 -3.729 -0.581 RESID 67 (G): -1.248 ----- ----- -1.515 ----- 0.118 RESID 68 (A): -0.534 -0.197 ----- -1.889 -2.255 0.437 RESID 69 (D): -0.475 0.097 ----- -2.733 -3.906 0.123 RESID 70 (F): -6.006 -0.259 ----- -3.649 -2.346 -1.304 RESID 71 (L): -1.871 0.096 ----- -3.454 -1.949 -0.636 RESID 72 (I): 1.281 0.513 ----- ----- -2.183 0.159 RESID 73 (C): -0.425 0.124 ----- -3.359 -2.663 0.859 RESID 74 (V): -3.174 0.193 ----- -3.233 -4.225 -0.679 RESID 75 (P): ----- -0.367 ----- -1.711 -3.377 ----- RESID 76 (E): 4.398 -0.188 ----- -1.639 -1.931 0.394 RESID 77 (E): -1.254 -0.113 ----- -2.396 -3.259 0.838 RESID 78 (A): -0.876 0.337 ----- ----- 0.023 0.391 RESID 79 (L): 2.284 -0.283 ----- -1.151 -0.897 -0.040 RESID 80 (D): -1.256 -0.019 ----- -2.428 -2.013 -0.095 RESID 81 (R): -0.302 -0.028 ----- -3.011 -2.606 -0.723 RESID 82 (Y): 0.905 -0.298 ----- 0.183 -0.967 0.283 RESID 83 (R): -6.305 -0.255 ----- -1.516 -2.260 0.591 RESID 84 (R): -4.129 0.187 ----- -4.551 -1.873 -0.297 RESID 85 (D): 2.166 -0.359 ----- -1.697 -0.156 -0.402 RESID 86 (Y): -3.813 -0.235 ----- -2.480 -3.065 -0.424 RESID 87 (F): -1.006 -0.045 ----- -3.255 -1.955 -0.760 RESID 88 (W): 1.292 -0.899 ----- -1.990 -3.271 1.434 RESID 89 (Q): -2.415 0.398 ----- -3.483 2.026 -0.067 RESID 90 (T): 2.373 -0.302 ----- -3.078 -2.089 0.091 RESID 91 (Y): -0.376 -0.082 ----- -2.568 -0.870 -0.184 RESID 92 (A): -0.563 -0.342 ----- -0.602 -1.312 -0.212 RESID 93 (A): -2.754 -0.105 ----- -2.038 -3.414 0.215 RESID 94 (W): 0.583 -0.287 ----- ----- -3.168 0.439 RESID 95 (I): -0.327 1.119 ----- -3.937 -1.861 -0.164 RESID 96 (Q): 2.694 -0.242 ----- ----- -0.638 0.512 RESID 97 (P): ----- -0.015 ----- -3.638 -3.159 ----- RESID 98 (M): 3.688 -0.612 ----- -2.178 -3.193 0.604 RESID 99 (E): 4.458 -0.362 ----- -1.590 -2.329 0.177 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 91 Average Difference: 0.199 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 87 Average Difference: 0.113 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.676 ppm Count: 88 Average Difference: 2.452 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 2.816 ppm Count: 88 Average Difference: 2.354 +/- 1.556 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 91 Average Difference: 0.008 +/- 0.620 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.544 -0.171 RESID 2 (S): CA 55.756 55.756 58.230 -2.474 RESID 2 (S): CB 61.143 61.143 63.899 -2.756 RESID 3 (H): HA 4.613 4.613 4.894 -0.281 RESID 3 (H): CA 52.991 52.991 56.284 -3.293 RESID 3 (H): CB 26.607 26.607 29.977 -3.370 RESID 4 (E): N 122.124 122.124 120.727 1.397 RESID 4 (E): HA 4.171 4.171 4.370 -0.199 RESID 4 (E): CA 54.441 54.441 56.716 -2.275 RESID 4 (E): CB 27.585 27.585 30.559 -2.974 RESID 4 (E): H 8.415 8.415 8.508 -0.093 RESID 5 (G): N 110.434 110.434 113.632 -3.198 RESID 5 (G): CA 42.610 42.610 45.709 -3.099 RESID 5 (G): H 8.488 8.488 8.279 0.209 RESID 6 (E): N 121.376 121.376 122.321 -0.945 RESID 6 (E): HA 4.560 4.560 4.641 -0.081 RESID 6 (E): CA 51.629 51.629 53.302 -1.673 RESID 6 (E): CB 26.998 26.998 30.343 -3.345 RESID 6 (E): H 7.954 7.954 7.881 0.073 RESID 7 (P): HA 4.464 4.464 4.408 0.056 RESID 7 (P): CA 60.517 60.517 62.703 -2.186 RESID 7 (P): CB 29.486 29.486 29.862 -0.376 RESID 8 (V): N 120.493 120.493 118.803 1.690 RESID 8 (V): HA 4.387 4.387 4.314 0.073 RESID 8 (V): CA 58.483 58.483 59.148 -0.664 RESID 8 (V): CB 31.177 31.177 35.297 -4.120 RESID 8 (V): H 8.177 8.177 7.628 0.549 RESID 9 (V): N 124.516 124.516 123.248 1.268 RESID 9 (V): HA 4.024 4.024 4.473 -0.449 RESID 9 (V): CA 60.336 60.336 61.845 -1.509 RESID 9 (V): CB 29.995 29.995 31.760 -1.765 RESID 9 (V): H 8.246 8.246 8.707 -0.461 RESID 10 (G): N 114.968 114.968 116.155 -1.187 RESID 10 (G): CA 42.318 42.318 46.223 -3.905 RESID 10 (G): H 8.595 8.595 8.405 0.190 RESID 11 (M): N 120.532 120.532 117.678 2.854 RESID 11 (M): CA 53.802 53.802 55.803 -2.001 RESID 11 (M): CB 30.698 30.698 34.175 -3.477 RESID 11 (M): H 8.320 8.320 7.911 0.409 RESID 12 (D): N 120.515 120.515 122.870 -2.355 RESID 12 (D): HA 4.637 4.637 4.768 -0.131 RESID 12 (D): CB 38.090 38.090 41.441 -3.351 RESID 12 (D): H 8.261 8.261 8.214 0.047 RESID 13 (K): N 123.685 123.685 123.273 0.412 RESID 13 (K): HA 4.623 4.623 4.519 0.104 RESID 13 (K): CA 50.898 50.898 56.294 -5.396 RESID 13 (K): CB 30.003 30.003 32.356 -2.353 RESID 13 (K): H 8.579 8.579 8.696 -0.117 RESID 14 (S): N 115.048 115.048 115.005 0.043 RESID 14 (S): HA 4.447 4.447 4.826 -0.379 RESID 14 (S): CA 56.917 56.917 57.850 -0.933 RESID 14 (S): CB 61.536 61.536 62.933 -1.397 RESID 14 (S): H 8.507 8.507 8.222 0.285 RESID 15 (L): N 119.294 119.294 120.814 -1.520 RESID 15 (L): HA 3.989 3.989 4.551 -0.562 RESID 15 (L): CA 53.219 53.219 54.436 -1.217 RESID 15 (L): CB 39.813 39.813 43.103 -3.290 RESID 15 (L): H 6.908 6.908 8.002 -1.094 RESID 16 (F): N 117.103 117.103 120.781 -3.678 RESID 16 (F): HA 4.397 4.397 4.507 -0.110 RESID 16 (F): CA 56.719 56.719 59.892 -3.174 RESID 16 (F): CB 37.917 37.917 38.710 -0.793 RESID 16 (F): H 7.658 7.658 8.016 -0.358 RESID 17 (A): N 120.694 120.694 121.566 -0.872 RESID 17 (A): HA 3.964 3.964 4.269 -0.305 RESID 17 (A): CA 51.840 51.840 53.304 -1.464 RESID 17 (A): CB 15.004 15.004 17.214 -2.210 RESID 17 (A): H 7.514 7.514 8.030 -0.516 RESID 18 (G): N 110.007 110.007 110.753 -0.746 RESID 18 (G): CA 43.150 43.150 45.171 -2.021 RESID 18 (G): H 8.204 8.204 8.145 0.059 RESID 19 (N): N 119.323 119.323 119.232 0.091 RESID 19 (N): HA 4.733 4.733 5.166 -0.433 RESID 19 (N): CB 36.020 36.020 40.831 -4.811 RESID 19 (N): H 8.124 8.124 7.890 0.234 RESID 20 (T): N 116.844 116.844 114.146 2.698 RESID 20 (T): HA 4.243 4.243 4.573 -0.330 RESID 20 (T): CA 60.224 60.224 62.554 -2.330 RESID 20 (T): CB 66.167 66.167 69.422 -3.256 RESID 20 (T): H 8.400 8.400 8.561 -0.161 RESID 21 (V): N 117.661 117.661 120.550 -2.889 RESID 21 (V): HA 4.161 4.161 4.305 -0.144 RESID 21 (V): CA 59.739 59.739 61.555 -1.816 RESID 21 (V): CB 31.224 31.224 32.603 -1.379 RESID 21 (V): H 8.412 8.412 7.521 0.891 RESID 22 (I): N 120.465 120.465 122.658 -2.193 RESID 22 (I): HA 3.873 3.873 4.261 -0.388 RESID 22 (I): CA 59.860 59.860 60.115 -0.255 RESID 22 (I): CB 37.052 37.052 37.140 -0.088 RESID 22 (I): H 7.300 7.300 7.927 -0.627 RESID 23 (R): N 122.168 122.168 126.338 -4.170 RESID 23 (R): HA 4.940 4.940 4.449 0.491 RESID 23 (R): CA 54.175 54.175 56.529 -2.354 RESID 23 (R): CB 30.921 30.921 30.169 0.752 RESID 23 (R): H 8.328 8.328 7.695 0.633 RESID 24 (E): N 117.968 117.968 115.830 2.138 RESID 24 (E): HA 5.100 5.100 4.965 0.135 RESID 24 (E): CA 51.948 51.948 54.656 -2.708 RESID 24 (E): CB 30.737 30.737 33.815 -3.078 RESID 24 (E): H 7.474 7.474 7.622 -0.148 RESID 25 (I): N 121.135 121.135 123.518 -2.383 RESID 25 (I): HA 4.205 4.205 4.470 -0.265 RESID 25 (I): CA 57.149 57.149 60.139 -2.990 RESID 25 (I): CB 39.882 39.882 40.992 -1.110 RESID 25 (I): H 7.591 7.591 8.789 -1.198 RESID 26 (T): N 122.935 122.935 123.037 -0.102 RESID 26 (T): HA 4.999 4.999 4.526 0.473 RESID 26 (T): CA 59.185 59.185 63.303 -4.118 RESID 26 (T): CB 67.259 67.259 69.449 -2.190 RESID 26 (T): H 8.243 8.243 8.458 -0.215 RESID 27 (V): N 124.220 124.220 126.632 -2.412 RESID 27 (V): HA 4.421 4.421 4.453 -0.032 RESID 27 (V): CA 58.144 58.144 61.267 -3.123 RESID 27 (V): CB 30.727 30.727 34.446 -3.719 RESID 27 (V): H 9.216 9.216 9.218 -0.002 RESID 28 (Q): N 129.280 129.280 127.347 1.933 RESID 28 (Q): HA 4.702 4.702 4.832 -0.130 RESID 28 (Q): CB 25.480 25.480 28.373 -2.893 RESID 28 (Q): H 8.782 8.782 8.785 -0.003 RESID 29 (P): HA 3.457 3.457 3.286 0.171 RESID 29 (P): CA 60.712 60.712 62.254 -1.542 RESID 29 (P): CB 30.122 30.122 32.029 -1.907 RESID 30 (N): N 113.396 113.396 116.109 -2.713 RESID 30 (N): HA 4.329 4.329 4.227 0.102 RESID 30 (N): CA 51.999 51.999 54.779 -2.780 RESID 30 (N): CB 34.627 34.627 37.333 -2.706 RESID 30 (N): H 8.199 8.199 8.526 -0.327 RESID 31 (I): N 115.907 115.907 115.737 0.170 RESID 31 (I): HA 4.395 4.395 4.299 0.096 RESID 31 (I): CA 57.434 57.434 60.617 -3.183 RESID 31 (I): CB 36.859 36.859 39.331 -2.472 RESID 31 (I): H 8.201 8.201 8.072 0.129 RESID 32 (G): N 111.217 111.217 106.660 4.557 RESID 32 (G): CA 41.729 41.729 44.676 -2.947 RESID 32 (G): H 7.998 7.998 7.475 0.523 RESID 33 (L): N 120.007 120.007 122.444 -2.437 RESID 33 (L): HA 3.880 3.880 4.344 -0.464 RESID 33 (L): CA 53.595 53.595 55.473 -1.878 RESID 33 (L): CB 40.528 40.528 43.135 -2.607 RESID 33 (L): H 7.820 7.820 8.359 -0.539 RESID 34 (L): N 128.106 128.106 128.037 0.069 RESID 34 (L): HA 4.485 4.485 4.326 0.159 RESID 34 (L): CA 51.078 51.078 53.138 -2.060 RESID 34 (L): CB 37.447 37.447 40.739 -3.292 RESID 34 (L): H 8.551 8.551 8.341 0.210 RESID 35 (Y): N 121.473 121.473 120.390 1.083 RESID 35 (Y): HA 4.240 4.240 4.485 -0.245 RESID 35 (Y): CA 53.814 53.814 55.392 -1.578 RESID 35 (Y): CB 36.868 36.868 38.715 -1.847 RESID 35 (Y): H 6.363 6.363 7.579 -1.216 RESID 36 (D): N 119.590 119.590 120.219 -0.629 RESID 36 (D): HA 3.980 3.980 4.599 -0.619 RESID 36 (D): CA 52.760 52.760 54.540 -1.780 RESID 36 (D): CB 37.119 37.119 39.897 -2.778 RESID 36 (D): H 8.573 8.573 8.540 0.033 RESID 37 (G): N 108.636 108.636 113.171 -4.535 RESID 37 (G): CA 44.335 44.335 44.951 -0.616 RESID 37 (G): H 7.903 7.903 8.720 -0.817 RESID 38 (M): N 120.339 120.339 121.288 -0.949 RESID 38 (M): HA 3.631 3.631 3.483 0.148 RESID 38 (M): CA 56.101 56.101 59.254 -3.153 RESID 38 (M): CB 29.166 29.166 31.754 -2.588 RESID 38 (M): H 7.873 7.873 7.199 0.674 RESID 39 (F): N 115.430 115.430 111.211 4.219 RESID 39 (F): HA 4.908 4.908 4.733 0.175 RESID 39 (F): CA 52.898 52.898 55.692 -2.794 RESID 39 (F): CB 36.647 36.647 37.902 -1.255 RESID 39 (F): H 8.504 8.504 7.752 0.752 RESID 40 (S): N 113.647 113.647 116.441 -2.794 RESID 40 (S): HA 4.238 4.238 4.248 -0.010 RESID 40 (S): CA 56.954 56.954 60.070 -3.116 RESID 40 (S): CB 60.458 60.458 62.708 -2.249 RESID 40 (S): H 7.264 7.264 7.440 -0.176 RESID 41 (G): N 115.225 115.225 115.311 -0.086 RESID 41 (G): CA 42.941 42.941 44.970 -2.029 RESID 41 (G): H 9.110 9.110 8.311 0.799 RESID 42 (C): N 120.385 120.385 123.626 -3.241 RESID 42 (C): HA 4.761 4.761 4.776 -0.015 RESID 42 (C): CB 23.867 23.867 25.274 -1.407 RESID 42 (C): H 7.929 7.929 8.329 -0.400 RESID 43 (T): N 113.920 113.920 113.144 0.776 RESID 43 (T): HA 3.863 3.863 4.244 -0.381 RESID 43 (T): CA 61.663 61.663 63.649 -1.986 RESID 43 (T): CB 66.027 66.027 68.940 -2.913 RESID 43 (T): H 7.495 7.495 8.130 -0.635 RESID 44 (A): N 123.479 123.479 123.942 -0.463 RESID 44 (A): HA 4.477 4.477 4.587 -0.110 RESID 44 (A): CA 48.198 48.198 51.333 -3.135 RESID 44 (A): CB 17.096 17.096 20.040 -2.944 RESID 44 (A): H 8.551 8.551 7.775 0.776 RESID 45 (L): N 121.070 121.070 121.204 -0.134 RESID 45 (L): HA 3.981 3.981 5.066 -1.085 RESID 45 (L): CA 53.838 53.838 54.078 -0.240 RESID 45 (L): CB 40.243 40.243 44.019 -3.776 RESID 45 (L): H 6.819 6.819 7.483 -0.664 RESID 46 (E): N 128.627 128.627 123.819 4.808 RESID 46 (E): HA 4.511 4.511 4.882 -0.371 RESID 46 (E): CA 54.357 54.357 55.769 -1.412 RESID 46 (E): CB 29.883 29.883 31.591 -1.708 RESID 46 (E): H 9.401 9.401 8.606 0.795 RESID 47 (K): N 116.297 116.297 120.144 -3.847 RESID 47 (K): HA 5.128 5.128 4.732 0.396 RESID 47 (K): CA 52.808 52.808 55.493 -2.685 RESID 47 (K): CB 35.325 35.325 35.168 0.157 RESID 47 (K): H 7.171 7.171 7.725 -0.554 RESID 48 (L): N 125.474 125.474 126.427 -0.953 RESID 48 (L): HA 4.403 4.403 5.120 -0.717 RESID 48 (L): CA 50.489 50.489 53.272 -2.783 RESID 48 (L): CB 41.991 41.991 46.008 -4.017 RESID 48 (L): H 8.715 8.715 8.870 -0.155 RESID 49 (I): N 127.246 127.246 124.586 2.660 RESID 49 (I): HA 4.145 4.145 4.588 -0.443 RESID 49 (I): CA 58.314 58.314 60.256 -1.942 RESID 49 (I): CB 36.125 36.125 41.584 -5.458 RESID 49 (I): H 9.131 9.131 8.598 0.533 RESID 50 (L): N 128.685 128.685 126.769 1.916 RESID 50 (L): HA 4.417 4.417 5.266 -0.849 RESID 50 (L): CA 50.414 50.414 53.546 -3.132 RESID 50 (L): CB 36.390 36.390 42.849 -6.459 RESID 50 (L): H 8.553 8.553 8.359 0.194 RESID 51 (T): N 109.751 109.751 114.780 -5.029 RESID 51 (T): HA 3.935 3.935 4.454 -0.519 RESID 51 (T): CA 60.194 60.194 62.052 -1.858 RESID 51 (T): CB 66.107 66.107 68.735 -2.628 RESID 51 (T): H 6.964 6.964 8.525 -1.561 RESID 52 (G): N 108.656 108.656 109.901 -1.245 RESID 52 (G): CA 42.432 42.432 44.339 -1.907 RESID 52 (G): H 8.409 8.409 7.604 0.805 RESID 53 (E): N 119.733 119.733 118.149 1.584 RESID 53 (E): HA 4.061 4.061 4.597 -0.536 RESID 53 (E): CA 54.296 54.296 55.905 -1.609 RESID 53 (E): CB 27.425 27.425 30.720 -3.295 RESID 53 (E): H 8.741 8.741 8.667 0.074 RESID 54 (D): N 118.231 118.231 117.046 1.185 RESID 54 (D): HA 5.035 5.035 4.508 0.527 RESID 54 (D): CA 46.882 46.882 51.714 -4.832 RESID 54 (D): CB 39.822 39.822 43.848 -4.026 RESID 54 (D): H 8.309 8.309 7.466 0.843 RESID 55 (P): HA 3.920 3.920 3.983 -0.063 RESID 55 (P): CA 61.140 61.140 64.799 -3.659 RESID 55 (P): CB 30.606 30.606 32.027 -1.421 RESID 56 (S): N 108.966 108.966 115.185 -6.219 RESID 56 (S): HA 4.494 4.494 4.403 0.091 RESID 56 (S): CA 57.752 57.752 60.353 -2.601 RESID 56 (S): CB 60.574 60.574 62.863 -2.289 RESID 56 (S): H 7.998 7.998 8.629 -0.631 RESID 57 (A): N 123.346 123.346 122.319 1.027 RESID 57 (A): HA 4.197 4.197 4.207 -0.010 RESID 57 (A): CA 49.452 49.452 53.370 -3.918 RESID 57 (A): CB 17.341 17.341 19.218 -1.877 RESID 57 (A): H 7.770 7.770 7.954 -0.184 RESID 58 (Y): N 118.640 118.640 117.570 1.070 RESID 58 (Y): HA 4.844 4.844 4.728 0.116 RESID 58 (Y): CA 54.841 54.841 58.730 -3.889 RESID 58 (Y): CB 39.626 39.626 41.324 -1.698 RESID 58 (Y): H 7.878 7.878 7.749 0.129 RESID 59 (S): N 118.841 118.841 114.537 4.304 RESID 59 (S): HA 4.584 4.584 4.729 -0.145 RESID 59 (S): CA 54.332 54.332 57.435 -3.103 RESID 59 (S): CB 62.866 62.866 66.025 -3.159 RESID 59 (S): H 9.289 9.289 8.400 0.889 RESID 60 (A): N 125.034 125.034 121.888 3.146 RESID 60 (A): HA 4.726 4.726 4.602 0.124 RESID 60 (A): CB 20.233 20.233 20.674 -0.441 RESID 60 (A): H 7.473 7.473 8.058 -0.585 RESID 61 (G): N 109.267 109.267 110.073 -0.806 RESID 61 (G): CA 41.504 41.504 44.601 -3.097 RESID 61 (G): H 9.368 9.368 8.609 0.759 RESID 62 (D): N 121.898 121.898 119.212 2.686 RESID 62 (D): HA 4.673 4.673 4.673 -0.000 RESID 62 (D): CB 38.468 38.468 40.984 -2.516 RESID 62 (D): H 9.236 9.236 8.742 0.494 RESID 63 (G): N 111.438 111.438 107.143 4.295 RESID 63 (G): CA 43.099 43.099 44.256 -1.157 RESID 63 (G): H 8.774 8.774 8.600 0.174 RESID 64 (L): N 125.900 125.900 123.419 2.481 RESID 64 (L): HA 4.169 4.169 4.029 0.140 RESID 64 (L): CA 56.103 56.103 57.098 -0.995 RESID 64 (L): CB 40.431 40.431 42.080 -1.649 RESID 64 (L): H 7.483 7.483 7.687 -0.204 RESID 65 (R): N 111.696 111.696 113.929 -2.233 RESID 65 (R): HA 4.057 4.057 4.569 -0.512 RESID 65 (R): CA 51.787 51.787 54.252 -2.465 RESID 65 (R): CB 26.474 26.474 28.659 -2.185 RESID 65 (R): H 8.071 8.071 7.620 0.451 RESID 66 (D): N 120.559 120.559 122.553 -1.994 RESID 66 (D): HA 4.121 4.121 4.463 -0.342 RESID 66 (D): CA 53.462 53.462 56.260 -2.798 RESID 66 (D): CB 37.557 37.557 41.298 -3.741 RESID 66 (D): H 7.293 7.293 7.860 -0.567 RESID 67 (G): N 110.131 110.131 111.516 -1.385 RESID 67 (G): CA 43.985 43.985 45.401 -1.416 RESID 67 (G): H 8.695 8.695 8.528 0.167 RESID 68 (A): N 123.462 123.462 122.158 1.304 RESID 68 (A): HA 4.385 4.385 4.653 -0.268 RESID 68 (A): CA 49.065 49.065 51.560 -2.495 RESID 68 (A): CB 19.402 19.402 22.099 -2.697 RESID 68 (A): H 8.058 8.058 7.468 0.590 RESID 69 (D): N 116.343 116.343 120.101 -3.758 RESID 69 (D): HA 4.524 4.524 4.802 -0.278 RESID 69 (D): CA 51.240 51.240 53.843 -2.603 RESID 69 (D): CB 39.076 39.076 42.273 -3.197 RESID 69 (D): H 8.721 8.721 8.551 0.170 RESID 70 (F): N 113.658 113.658 118.853 -5.195 RESID 70 (F): HA 4.648 4.648 5.226 -0.578 RESID 70 (F): CA 52.114 52.114 55.013 -2.899 RESID 70 (F): CB 38.375 38.375 41.241 -2.866 RESID 70 (F): H 5.865 5.865 7.375 -1.510 RESID 71 (L): N 119.766 119.766 119.468 0.298 RESID 71 (L): HA 4.915 4.915 5.030 -0.115 RESID 71 (L): CA 50.797 50.797 54.002 -3.205 RESID 71 (L): CB 41.482 41.482 44.936 -3.454 RESID 71 (L): H 7.964 7.964 8.652 -0.688 RESID 72 (I): N 123.675 123.675 120.307 3.368 RESID 72 (I): HA 4.728 4.728 4.601 0.127 RESID 72 (I): CB 36.921 36.921 38.794 -1.873 RESID 72 (I): H 9.073 9.073 9.103 -0.030 RESID 73 (C): N 125.409 125.409 128.472 -3.063 RESID 73 (C): HA 5.534 5.534 4.944 0.590 RESID 73 (C): CA 54.056 54.056 59.566 -5.511 RESID 73 (C): CB 27.753 27.753 27.205 0.548 RESID 73 (C): H 9.060 9.060 9.006 0.054 RESID 74 (V): N 114.408 114.408 118.916 -4.508 RESID 74 (V): HA 4.951 4.951 4.790 0.161 RESID 74 (V): CA 54.229 54.229 57.723 -3.494 RESID 74 (V): CB 29.675 29.675 34.375 -4.700 RESID 74 (V): H 7.938 7.938 8.868 -0.930 RESID 75 (P): HA 4.283 4.283 4.522 -0.239 RESID 75 (P): CA 60.889 60.889 62.845 -1.956 RESID 75 (P): CB 29.499 29.499 32.380 -2.881 RESID 76 (E): N 126.159 126.159 124.981 1.178 RESID 76 (E): HA 3.664 3.664 3.902 -0.238 RESID 76 (E): CA 58.112 58.112 60.041 -1.929 RESID 76 (E): CB 26.894 26.894 29.347 -2.453 RESID 76 (E): H 9.130 9.130 8.964 0.166 RESID 77 (E): N 117.145 117.145 118.223 -1.078 RESID 77 (E): HA 4.100 4.100 4.137 -0.037 RESID 77 (E): CA 55.734 55.734 57.776 -2.042 RESID 77 (E): CB 26.315 26.315 29.393 -3.078 RESID 77 (E): H 9.350 9.350 8.755 0.595 RESID 78 (A): N 120.398 120.398 118.182 2.216 RESID 78 (A): HA 4.699 4.699 4.506 0.193 RESID 78 (A): CB 18.962 18.962 19.843 -0.881 RESID 78 (A): H 8.044 8.044 7.947 0.097 RESID 79 (L): N 122.497 122.497 122.516 -0.019 RESID 79 (L): HA 3.710 3.710 4.082 -0.372 RESID 79 (L): CA 56.837 56.837 58.802 -1.965 RESID 79 (L): CB 40.952 40.952 41.979 -1.027 RESID 79 (L): H 7.331 7.331 7.910 -0.579 RESID 80 (D): N 116.432 116.432 117.720 -1.288 RESID 80 (D): HA 4.357 4.357 4.478 -0.121 RESID 80 (D): CA 54.751 54.751 56.774 -2.023 RESID 80 (D): CB 38.534 38.534 40.448 -1.914 RESID 80 (D): H 8.305 8.305 8.415 -0.110 RESID 81 (R): N 119.433 119.433 120.012 -0.579 RESID 81 (R): HA 3.894 3.894 4.062 -0.168 RESID 81 (R): CA 56.473 56.473 59.305 -2.832 RESID 81 (R): CB 27.481 27.481 30.150 -2.669 RESID 81 (R): H 7.638 7.638 7.971 -0.333 RESID 82 (Y): N 116.397 116.397 117.263 -0.866 RESID 82 (Y): HA 3.830 3.830 4.152 -0.322 RESID 82 (Y): CA 61.170 61.170 61.447 -0.277 RESID 82 (Y): CB 37.031 37.031 38.241 -1.210 RESID 82 (Y): H 8.198 8.198 8.283 -0.085 RESID 83 (R): N 113.114 113.114 118.335 -5.221 RESID 83 (R): HA 3.728 3.728 4.123 -0.395 RESID 83 (R): CA 58.115 58.115 59.204 -1.089 RESID 83 (R): CB 28.107 28.107 30.157 -2.050 RESID 83 (R): H 8.151 8.151 8.304 -0.153 RESID 84 (R): N 111.791 111.791 116.665 -4.874 RESID 84 (R): HA 4.386 4.386 4.329 0.057 RESID 84 (R): CA 52.335 52.335 56.396 -4.061 RESID 84 (R): CB 27.987 27.987 29.791 -1.804 RESID 84 (R): H 7.571 7.571 7.641 -0.070 RESID 85 (D): N 123.157 123.157 121.167 1.990 RESID 85 (D): HA 4.373 4.373 4.642 -0.269 RESID 85 (D): CA 52.852 52.852 54.651 -1.799 RESID 85 (D): CB 42.482 42.482 42.402 0.080 RESID 85 (D): H 7.200 7.200 7.839 -0.639 RESID 86 (Y): N 123.389 123.389 122.678 0.711 RESID 86 (Y): HA 4.092 4.092 4.479 -0.387 RESID 86 (Y): CA 58.674 58.674 61.322 -2.648 RESID 86 (Y): CB 35.801 35.801 39.356 -3.555 RESID 86 (Y): H 8.440 8.440 8.951 -0.511 RESID 87 (F): N 117.092 117.092 117.772 -0.680 RESID 87 (F): HA 4.378 4.378 4.774 -0.396 RESID 87 (F): CA 57.433 57.433 59.078 -1.645 RESID 87 (F): CB 37.442 37.442 40.859 -3.417 RESID 87 (F): H 7.931 7.931 8.593 -0.662 RESID 88 (W): N 121.396 121.396 120.830 0.566 RESID 88 (W): HA 3.798 3.798 4.584 -0.786 RESID 88 (W): CA 59.544 59.544 62.019 -2.475 RESID 88 (W): CB 26.293 26.293 29.214 -2.921 RESID 88 (W): H 9.757 9.757 9.070 0.687 RESID 89 (Q): N 117.760 117.760 118.803 -1.043 RESID 89 (Q): HA 4.393 4.393 3.996 0.397 RESID 89 (Q): CA 55.882 55.882 59.426 -3.545 RESID 89 (Q): CB 30.198 30.198 27.961 2.237 RESID 89 (Q): H 8.490 8.490 8.538 -0.048 RESID 90 (T): N 118.285 118.285 114.930 3.355 RESID 90 (T): HA 3.686 3.686 4.025 -0.339 RESID 90 (T): CA 62.770 62.770 65.034 -2.264 RESID 90 (T): CB 66.664 66.664 68.717 -2.053 RESID 90 (T): H 7.932 7.932 7.820 0.112 RESID 91 (Y): N 118.448 118.448 118.895 -0.447 RESID 91 (Y): HA 4.975 4.975 4.895 0.080 RESID 91 (Y): CA 55.511 55.511 57.982 -2.471 RESID 91 (Y): CB 37.126 37.126 38.041 -0.915 RESID 91 (Y): H 8.009 8.009 7.870 0.139 RESID 92 (A): N 122.351 122.351 122.482 -0.131 RESID 92 (A): HA 3.843 3.843 4.316 -0.473 RESID 92 (A): CA 54.108 54.108 54.282 -0.174 RESID 92 (A): CB 16.505 16.505 17.750 -1.244 RESID 92 (A): H 7.665 7.665 7.725 -0.060 RESID 93 (A): N 117.548 117.548 120.504 -2.956 RESID 93 (A): HA 3.702 3.702 3.995 -0.293 RESID 93 (A): CA 51.371 51.371 53.363 -1.992 RESID 93 (A): CB 14.292 14.292 18.383 -4.091 RESID 93 (A): H 8.275 8.275 8.260 0.015 RESID 94 (W): N 115.303 115.303 115.723 -0.420 RESID 94 (W): HA 4.669 4.669 4.863 -0.194 RESID 94 (W): CB 26.912 26.912 30.721 -3.809 RESID 94 (W): H 8.203 8.203 8.056 0.147 RESID 95 (I): N 120.680 120.680 119.999 0.681 RESID 95 (I): HA 5.325 5.325 4.391 0.934 RESID 95 (I): CA 57.930 57.930 61.512 -3.582 RESID 95 (I): CB 36.508 36.508 38.350 -1.842 RESID 95 (I): H 7.153 7.153 7.466 -0.313 RESID 96 (Q): N 128.223 128.223 125.543 2.680 RESID 96 (Q): HA 4.691 4.691 4.871 -0.180 RESID 96 (Q): CB 28.885 28.885 29.946 -1.061 RESID 96 (Q): H 9.189 9.189 8.986 0.203 RESID 97 (P): HA 4.833 4.833 4.877 -0.044 RESID 97 (P): CA 59.122 59.122 62.706 -3.584 RESID 97 (P): CB 29.515 29.515 32.588 -3.073 RESID 98 (M): N 120.815 120.815 119.205 1.610 RESID 98 (M): HA 4.116 4.116 4.485 -0.369 RESID 98 (M): CA 52.944 52.944 55.294 -2.350 RESID 98 (M): CB 30.981 30.981 33.145 -2.164 RESID 98 (M): H 8.551 8.551 8.334 0.217 RESID 99 (E): N 124.677 124.677 119.709 4.968 RESID 99 (E): HA 4.220 4.220 4.750 -0.530 RESID 99 (E): CA 53.952 53.952 55.853 -1.901 RESID 99 (E): CB 27.803 27.803 32.224 -4.421 RESID 99 (E): H 8.532 8.532 8.728 -0.196 N HA C CA CB H RESID 3 (H): ----- -0.281 ----- -3.293 -3.370 ----- RESID 4 (E): 1.397 -0.199 ----- -2.275 -2.974 -0.093 RESID 5 (G): -3.198 ----- ----- -3.099 ----- 0.209 RESID 6 (E): -0.945 -0.081 ----- -1.673 -3.345 0.073 RESID 7 (P): ----- 0.056 ----- -2.186 -0.376 ----- RESID 8 (V): 1.690 0.073 ----- -0.664 -4.120 0.549 RESID 9 (V): 1.268 -0.449 ----- -1.509 -1.765 -0.461 RESID 10 (G): -1.187 ----- ----- -3.905 ----- 0.190 RESID 11 (M): 2.854 ----- ----- -2.001 -3.477 0.409 RESID 12 (D): -2.355 -0.131 ----- ----- -3.351 0.047 RESID 13 (K): 0.412 0.104 ----- -5.396 -2.353 -0.117 RESID 14 (S): 0.043 -0.379 ----- -0.933 -1.397 0.285 RESID 15 (L): -1.520 -0.562 ----- -1.217 -3.290 -1.094 RESID 16 (F): -3.678 -0.110 ----- -3.174 -0.793 -0.358 RESID 17 (A): -0.872 -0.305 ----- -1.464 -2.210 -0.516 RESID 18 (G): -0.746 ----- ----- -2.021 ----- 0.059 RESID 19 (N): 0.091 -0.433 ----- ----- -4.811 0.234 RESID 20 (T): 2.698 -0.330 ----- -2.330 -3.256 -0.161 RESID 21 (V): -2.889 -0.144 ----- -1.816 -1.379 0.891 RESID 22 (I): -2.193 -0.388 ----- -0.255 -0.088 -0.627 RESID 23 (R): -4.170 0.491 ----- -2.354 0.752 0.633 RESID 24 (E): 2.138 0.135 ----- -2.708 -3.078 -0.148 RESID 25 (I): -2.383 -0.265 ----- -2.990 -1.110 -1.198 RESID 26 (T): -0.102 0.473 ----- -4.118 -2.190 -0.215 RESID 27 (V): -2.412 -0.032 ----- -3.123 -3.719 -0.002 RESID 28 (Q): 1.933 -0.130 ----- ----- -2.893 -0.003 RESID 29 (P): ----- 0.171 ----- -1.542 -1.907 ----- RESID 30 (N): -2.713 0.102 ----- -2.780 -2.706 -0.327 RESID 31 (I): 0.170 0.096 ----- -3.183 -2.472 0.129 RESID 32 (G): 4.557 ----- ----- -2.947 ----- 0.523 RESID 33 (L): -2.437 -0.464 ----- -1.878 -2.607 -0.539 RESID 34 (L): 0.069 0.159 ----- -2.060 -3.292 0.210 RESID 35 (Y): 1.083 -0.245 ----- -1.578 -1.847 -1.216 RESID 36 (D): -0.629 -0.619 ----- -1.780 -2.778 0.033 RESID 37 (G): -4.535 ----- ----- -0.616 ----- -0.817 RESID 38 (M): -0.949 0.148 ----- -3.153 -2.588 0.674 RESID 39 (F): 4.219 0.175 ----- -2.794 -1.255 0.752 RESID 40 (S): -2.794 -0.010 ----- -3.116 -2.249 -0.176 RESID 41 (G): -0.086 ----- ----- -2.029 ----- 0.799 RESID 42 (C): -3.241 -0.015 ----- ----- -1.407 -0.400 RESID 43 (T): 0.776 -0.381 ----- -1.986 -2.913 -0.635 RESID 44 (A): -0.463 -0.110 ----- -3.135 -2.944 0.776 RESID 45 (L): -0.134 -1.085 ----- -0.240 -3.776 -0.664 RESID 46 (E): 4.808 -0.371 ----- -1.412 -1.708 0.795 RESID 47 (K): -3.847 0.396 ----- -2.685 0.157 -0.554 RESID 48 (L): -0.953 -0.717 ----- -2.783 -4.017 -0.155 RESID 49 (I): 2.660 -0.443 ----- -1.942 -5.458 0.533 RESID 50 (L): 1.916 -0.849 ----- -3.132 -6.459 0.194 RESID 51 (T): -5.029 -0.519 ----- -1.858 -2.628 -1.561 RESID 52 (G): -1.245 ----- ----- -1.907 ----- 0.805 RESID 53 (E): 1.584 -0.536 ----- -1.609 -3.295 0.074 RESID 54 (D): 1.185 0.527 ----- -4.832 -4.026 0.843 RESID 55 (P): ----- -0.063 ----- -3.659 -1.421 ----- RESID 56 (S): -6.219 0.091 ----- -2.601 -2.289 -0.631 RESID 57 (A): 1.027 -0.010 ----- -3.918 -1.877 -0.184 RESID 58 (Y): 1.070 0.116 ----- -3.889 -1.698 0.129 RESID 59 (S): 4.304 -0.145 ----- -3.103 -3.159 0.889 RESID 60 (A): 3.146 0.124 ----- ----- -0.441 -0.585 RESID 61 (G): -0.806 ----- ----- -3.097 ----- 0.759 RESID 62 (D): 2.686 -0.000 ----- ----- -2.516 0.494 RESID 63 (G): 4.295 ----- ----- -1.157 ----- 0.174 RESID 64 (L): 2.481 0.140 ----- -0.995 -1.649 -0.204 RESID 65 (R): -2.233 -0.512 ----- -2.465 -2.185 0.451 RESID 66 (D): -1.994 -0.342 ----- -2.798 -3.741 -0.567 RESID 67 (G): -1.385 ----- ----- -1.416 ----- 0.167 RESID 68 (A): 1.304 -0.268 ----- -2.495 -2.697 0.590 RESID 69 (D): -3.758 -0.278 ----- -2.603 -3.197 0.170 RESID 70 (F): -5.195 -0.578 ----- -2.899 -2.866 -1.510 RESID 71 (L): 0.298 -0.115 ----- -3.205 -3.454 -0.688 RESID 72 (I): 3.368 0.127 ----- ----- -1.873 -0.030 RESID 73 (C): -3.063 0.590 ----- -5.511 0.548 0.054 RESID 74 (V): -4.508 0.161 ----- -3.494 -4.700 -0.930 RESID 75 (P): ----- -0.239 ----- -1.956 -2.881 ----- RESID 76 (E): 1.178 -0.238 ----- -1.929 -2.453 0.166 RESID 77 (E): -1.078 -0.037 ----- -2.042 -3.078 0.595 RESID 78 (A): 2.216 0.193 ----- ----- -0.881 0.097 RESID 79 (L): -0.019 -0.372 ----- -1.965 -1.027 -0.579 RESID 80 (D): -1.288 -0.121 ----- -2.023 -1.914 -0.110 RESID 81 (R): -0.579 -0.168 ----- -2.832 -2.669 -0.333 RESID 82 (Y): -0.866 -0.322 ----- -0.277 -1.210 -0.085 RESID 83 (R): -5.221 -0.395 ----- -1.089 -2.050 -0.153 RESID 84 (R): -4.874 0.057 ----- -4.061 -1.804 -0.070 RESID 85 (D): 1.990 -0.269 ----- -1.799 0.080 -0.639 RESID 86 (Y): 0.711 -0.387 ----- -2.648 -3.555 -0.511 RESID 87 (F): -0.680 -0.396 ----- -1.645 -3.417 -0.662 RESID 88 (W): 0.566 -0.786 ----- -2.475 -2.921 0.687 RESID 89 (Q): -1.043 0.397 ----- -3.545 2.237 -0.048 RESID 90 (T): 3.355 -0.339 ----- -2.264 -2.053 0.112 RESID 91 (Y): -0.447 0.080 ----- -2.471 -0.915 0.139 RESID 92 (A): -0.131 -0.473 ----- -0.174 -1.244 -0.060 RESID 93 (A): -2.956 -0.293 ----- -1.992 -4.091 0.015 RESID 94 (W): -0.420 -0.194 ----- ----- -3.809 0.147 RESID 95 (I): 0.681 0.934 ----- -3.582 -1.842 -0.313 RESID 96 (Q): 2.680 -0.180 ----- ----- -1.061 0.203 RESID 97 (P): ----- -0.044 ----- -3.584 -3.073 ----- RESID 98 (M): 1.610 -0.369 ----- -2.350 -2.164 0.217 RESID 99 (E): 4.968 -0.530 ----- -1.901 -4.421 -0.196 DATA CS_STAT_INFO N RMS: 2.571 ppm Count: 91 Average Difference: 0.275 +/- 2.570 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 87 Average Difference: 0.151 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.628 ppm Count: 88 Average Difference: 2.408 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 2.763 ppm Count: 88 Average Difference: 2.397 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 91 Average Difference: 0.046 +/- 0.542 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.574 -0.201 RESID 2 (S): CA 55.756 55.756 57.722 -1.966 RESID 2 (S): CB 61.143 61.143 64.865 -3.721 RESID 3 (H): HA 4.613 4.613 4.249 0.364 RESID 3 (H): CA 52.991 52.991 57.111 -4.120 RESID 3 (H): CB 26.607 26.607 28.736 -2.129 RESID 4 (E): N 122.124 122.124 119.049 3.075 RESID 4 (E): HA 4.171 4.171 4.521 -0.350 RESID 4 (E): CA 54.441 54.441 55.858 -1.417 RESID 4 (E): CB 27.585 27.585 32.356 -4.771 RESID 4 (E): H 8.415 8.415 8.248 0.167 RESID 5 (G): N 110.434 110.434 110.769 -0.335 RESID 5 (G): CA 42.610 42.610 45.610 -3.000 RESID 5 (G): H 8.488 8.488 8.574 -0.086 RESID 6 (E): N 121.376 121.376 121.841 -0.465 RESID 6 (E): HA 4.560 4.560 4.636 -0.076 RESID 6 (E): CA 51.629 51.629 53.774 -2.145 RESID 6 (E): CB 26.998 26.998 30.788 -3.790 RESID 6 (E): H 7.954 7.954 8.265 -0.311 RESID 7 (P): HA 4.464 4.464 4.125 0.339 RESID 7 (P): CA 60.517 60.517 62.050 -1.533 RESID 7 (P): CB 29.486 29.486 30.138 -0.652 RESID 8 (V): N 120.493 120.493 119.565 0.928 RESID 8 (V): HA 4.387 4.387 4.205 0.182 RESID 8 (V): CA 58.483 58.483 60.635 -2.152 RESID 8 (V): CB 31.177 31.177 36.170 -4.993 RESID 8 (V): H 8.177 8.177 7.620 0.557 RESID 9 (V): N 124.516 124.516 125.859 -1.343 RESID 9 (V): HA 4.024 4.024 4.356 -0.332 RESID 9 (V): CA 60.336 60.336 62.956 -2.620 RESID 9 (V): CB 29.995 29.995 30.505 -0.510 RESID 9 (V): H 8.246 8.246 9.053 -0.807 RESID 10 (G): N 114.968 114.968 113.848 1.120 RESID 10 (G): CA 42.318 42.318 44.973 -2.655 RESID 10 (G): H 8.595 8.595 8.228 0.367 RESID 11 (M): N 120.532 120.532 118.492 2.040 RESID 11 (M): CA 53.802 53.802 56.852 -3.050 RESID 11 (M): CB 30.698 30.698 31.982 -1.284 RESID 11 (M): H 8.320 8.320 8.210 0.110 RESID 12 (D): N 120.515 120.515 118.743 1.772 RESID 12 (D): HA 4.637 4.637 4.944 -0.307 RESID 12 (D): CB 38.090 38.090 43.800 -5.710 RESID 12 (D): H 8.261 8.261 7.883 0.378 RESID 13 (K): N 123.685 123.685 120.832 2.853 RESID 13 (K): HA 4.623 4.623 4.750 -0.127 RESID 13 (K): CA 50.898 50.898 56.409 -5.511 RESID 13 (K): CB 30.003 30.003 32.986 -2.983 RESID 13 (K): H 8.579 8.579 8.654 -0.075 RESID 14 (S): N 115.048 115.048 114.395 0.653 RESID 14 (S): HA 4.447 4.447 4.849 -0.402 RESID 14 (S): CA 56.917 56.917 58.400 -1.483 RESID 14 (S): CB 61.536 61.536 63.303 -1.767 RESID 14 (S): H 8.507 8.507 8.948 -0.441 RESID 15 (L): N 119.294 119.294 120.952 -1.658 RESID 15 (L): HA 3.989 3.989 4.474 -0.485 RESID 15 (L): CA 53.219 53.219 55.290 -2.071 RESID 15 (L): CB 39.813 39.813 42.242 -2.429 RESID 15 (L): H 6.908 6.908 8.335 -1.427 RESID 16 (F): N 117.103 117.103 119.826 -2.723 RESID 16 (F): HA 4.397 4.397 4.484 -0.087 RESID 16 (F): CA 56.719 56.719 59.763 -3.044 RESID 16 (F): CB 37.917 37.917 38.963 -1.046 RESID 16 (F): H 7.658 7.658 8.076 -0.418 RESID 17 (A): N 120.694 120.694 120.974 -0.280 RESID 17 (A): HA 3.964 3.964 4.410 -0.446 RESID 17 (A): CA 51.840 51.840 52.656 -0.816 RESID 17 (A): CB 15.004 15.004 17.064 -2.060 RESID 17 (A): H 7.514 7.514 8.469 -0.955 RESID 18 (G): N 110.007 110.007 111.652 -1.645 RESID 18 (G): CA 43.150 43.150 45.639 -2.489 RESID 18 (G): H 8.204 8.204 8.167 0.037 RESID 19 (N): N 119.323 119.323 122.538 -3.215 RESID 19 (N): HA 4.733 4.733 4.890 -0.157 RESID 19 (N): CB 36.020 36.020 38.543 -2.523 RESID 19 (N): H 8.124 8.124 8.079 0.045 RESID 20 (T): N 116.844 116.844 117.020 -0.176 RESID 20 (T): HA 4.243 4.243 4.307 -0.064 RESID 20 (T): CA 60.224 60.224 63.407 -3.183 RESID 20 (T): CB 66.167 66.167 67.904 -1.737 RESID 20 (T): H 8.400 8.400 8.530 -0.130 RESID 21 (V): N 117.661 117.661 119.487 -1.826 RESID 21 (V): HA 4.161 4.161 4.199 -0.038 RESID 21 (V): CA 59.739 59.739 61.719 -1.980 RESID 21 (V): CB 31.224 31.224 33.794 -2.570 RESID 21 (V): H 8.412 8.412 7.983 0.429 RESID 22 (I): N 120.465 120.465 123.799 -3.334 RESID 22 (I): HA 3.873 3.873 4.060 -0.187 RESID 22 (I): CA 59.860 59.860 61.814 -1.954 RESID 22 (I): CB 37.052 37.052 36.841 0.211 RESID 22 (I): H 7.300 7.300 7.583 -0.283 RESID 23 (R): N 122.168 122.168 125.239 -3.071 RESID 23 (R): HA 4.940 4.940 4.339 0.601 RESID 23 (R): CA 54.175 54.175 57.380 -3.205 RESID 23 (R): CB 30.921 30.921 30.624 0.297 RESID 23 (R): H 8.328 8.328 7.865 0.463 RESID 24 (E): N 117.968 117.968 116.373 1.595 RESID 24 (E): HA 5.100 5.100 4.442 0.658 RESID 24 (E): CA 51.948 51.948 55.564 -3.616 RESID 24 (E): CB 30.737 30.737 34.020 -3.283 RESID 24 (E): H 7.474 7.474 7.794 -0.320 RESID 25 (I): N 121.135 121.135 122.547 -1.412 RESID 25 (I): HA 4.205 4.205 4.517 -0.312 RESID 25 (I): CA 57.149 57.149 60.016 -2.867 RESID 25 (I): CB 39.882 39.882 42.127 -2.245 RESID 25 (I): H 7.591 7.591 7.933 -0.342 RESID 26 (T): N 122.935 122.935 124.267 -1.332 RESID 26 (T): HA 4.999 4.999 4.844 0.155 RESID 26 (T): CA 59.185 59.185 61.646 -2.461 RESID 26 (T): CB 67.259 67.259 69.423 -2.164 RESID 26 (T): H 8.243 8.243 8.508 -0.265 RESID 27 (V): N 124.220 124.220 129.076 -4.856 RESID 27 (V): HA 4.421 4.421 4.447 -0.026 RESID 27 (V): CA 58.144 58.144 60.353 -2.209 RESID 27 (V): CB 30.727 30.727 32.258 -1.532 RESID 27 (V): H 9.216 9.216 9.243 -0.027 RESID 28 (Q): N 129.280 129.280 127.927 1.353 RESID 28 (Q): HA 4.702 4.702 4.781 -0.079 RESID 28 (Q): CB 25.480 25.480 28.305 -2.825 RESID 28 (Q): H 8.782 8.782 8.743 0.039 RESID 29 (P): HA 3.457 3.457 3.002 0.455 RESID 29 (P): CA 60.712 60.712 62.566 -1.854 RESID 29 (P): CB 30.122 30.122 32.179 -2.057 RESID 30 (N): N 113.396 113.396 116.447 -3.051 RESID 30 (N): HA 4.329 4.329 4.115 0.214 RESID 30 (N): CA 51.999 51.999 54.693 -2.694 RESID 30 (N): CB 34.627 34.627 37.214 -2.587 RESID 30 (N): H 8.199 8.199 8.314 -0.115 RESID 31 (I): N 115.907 115.907 119.172 -3.265 RESID 31 (I): HA 4.395 4.395 4.281 0.114 RESID 31 (I): CA 57.434 57.434 60.350 -2.916 RESID 31 (I): CB 36.859 36.859 38.574 -1.715 RESID 31 (I): H 8.201 8.201 7.889 0.312 RESID 32 (G): N 111.217 111.217 114.506 -3.289 RESID 32 (G): CA 41.729 41.729 44.513 -2.784 RESID 32 (G): H 7.998 7.998 8.299 -0.301 RESID 33 (L): N 120.007 120.007 122.190 -2.183 RESID 33 (L): HA 3.880 3.880 4.189 -0.309 RESID 33 (L): CA 53.595 53.595 54.985 -1.390 RESID 33 (L): CB 40.528 40.528 43.184 -2.656 RESID 33 (L): H 7.820 7.820 8.396 -0.576 RESID 34 (L): N 128.106 128.106 122.705 5.401 RESID 34 (L): HA 4.485 4.485 4.302 0.183 RESID 34 (L): CA 51.078 51.078 53.850 -2.772 RESID 34 (L): CB 37.447 37.447 42.342 -4.895 RESID 34 (L): H 8.551 8.551 8.262 0.289 RESID 35 (Y): N 121.473 121.473 119.200 2.273 RESID 35 (Y): HA 4.240 4.240 4.728 -0.488 RESID 35 (Y): CA 53.814 53.814 54.179 -0.365 RESID 35 (Y): CB 36.868 36.868 40.091 -3.223 RESID 35 (Y): H 6.363 6.363 7.622 -1.259 RESID 36 (D): N 119.590 119.590 118.497 1.093 RESID 36 (D): HA 3.980 3.980 4.458 -0.478 RESID 36 (D): CA 52.760 52.760 54.589 -1.829 RESID 36 (D): CB 37.119 37.119 40.457 -3.338 RESID 36 (D): H 8.573 8.573 8.390 0.183 RESID 37 (G): N 108.636 108.636 113.810 -5.174 RESID 37 (G): CA 44.335 44.335 45.684 -1.349 RESID 37 (G): H 7.903 7.903 8.502 -0.599 RESID 38 (M): N 120.339 120.339 117.526 2.813 RESID 38 (M): HA 3.631 3.631 3.699 -0.068 RESID 38 (M): CA 56.101 56.101 57.734 -1.633 RESID 38 (M): CB 29.166 29.166 32.019 -2.853 RESID 38 (M): H 7.873 7.873 7.392 0.481 RESID 39 (F): N 115.430 115.430 112.936 2.494 RESID 39 (F): HA 4.908 4.908 4.855 0.053 RESID 39 (F): CA 52.898 52.898 55.438 -2.540 RESID 39 (F): CB 36.647 36.647 37.822 -1.175 RESID 39 (F): H 8.504 8.504 7.687 0.817 RESID 40 (S): N 113.647 113.647 117.065 -3.418 RESID 40 (S): HA 4.238 4.238 4.289 -0.051 RESID 40 (S): CA 56.954 56.954 59.974 -3.020 RESID 40 (S): CB 60.458 60.458 62.657 -2.200 RESID 40 (S): H 7.264 7.264 8.122 -0.858 RESID 41 (G): N 115.225 115.225 114.664 0.561 RESID 41 (G): CA 42.941 42.941 44.983 -2.042 RESID 41 (G): H 9.110 9.110 9.035 0.075 RESID 42 (C): N 120.385 120.385 122.810 -2.425 RESID 42 (C): HA 4.761 4.761 4.506 0.255 RESID 42 (C): CB 23.867 23.867 26.233 -2.366 RESID 42 (C): H 7.929 7.929 8.410 -0.481 RESID 43 (T): N 113.920 113.920 116.559 -2.639 RESID 43 (T): HA 3.863 3.863 4.207 -0.344 RESID 43 (T): CA 61.663 61.663 63.874 -2.211 RESID 43 (T): CB 66.027 66.027 68.611 -2.584 RESID 43 (T): H 7.495 7.495 8.259 -0.764 RESID 44 (A): N 123.479 123.479 124.079 -0.600 RESID 44 (A): HA 4.477 4.477 4.556 -0.079 RESID 44 (A): CA 48.198 48.198 51.194 -2.996 RESID 44 (A): CB 17.096 17.096 20.030 -2.934 RESID 44 (A): H 8.551 8.551 7.709 0.842 RESID 45 (L): N 121.070 121.070 119.256 1.814 RESID 45 (L): HA 3.981 3.981 4.966 -0.985 RESID 45 (L): CA 53.838 53.838 55.162 -1.324 RESID 45 (L): CB 40.243 40.243 43.859 -3.616 RESID 45 (L): H 6.819 6.819 7.452 -0.633 RESID 46 (E): N 128.627 128.627 122.639 5.988 RESID 46 (E): HA 4.511 4.511 4.608 -0.097 RESID 46 (E): CA 54.357 54.357 55.999 -1.642 RESID 46 (E): CB 29.883 29.883 31.236 -1.353 RESID 46 (E): H 9.401 9.401 8.613 0.788 RESID 47 (K): N 116.297 116.297 119.458 -3.161 RESID 47 (K): HA 5.128 5.128 5.166 -0.038 RESID 47 (K): CA 52.808 52.808 55.006 -2.198 RESID 47 (K): CB 35.325 35.325 36.699 -1.374 RESID 47 (K): H 7.171 7.171 7.780 -0.609 RESID 48 (L): N 125.474 125.474 124.363 1.111 RESID 48 (L): HA 4.403 4.403 4.718 -0.315 RESID 48 (L): CA 50.489 50.489 54.537 -4.048 RESID 48 (L): CB 41.991 41.991 44.381 -2.390 RESID 48 (L): H 8.715 8.715 8.239 0.476 RESID 49 (I): N 127.246 127.246 126.297 0.949 RESID 49 (I): HA 4.145 4.145 4.608 -0.463 RESID 49 (I): CA 58.314 58.314 61.086 -2.772 RESID 49 (I): CB 36.125 36.125 39.118 -2.993 RESID 49 (I): H 9.131 9.131 9.170 -0.039 RESID 50 (L): N 128.685 128.685 125.716 2.969 RESID 50 (L): HA 4.417 4.417 5.335 -0.918 RESID 50 (L): CA 50.414 50.414 53.512 -3.098 RESID 50 (L): CB 36.390 36.390 43.661 -7.271 RESID 50 (L): H 8.553 8.553 8.585 -0.032 RESID 51 (T): N 109.751 109.751 114.681 -4.930 RESID 51 (T): HA 3.935 3.935 4.489 -0.554 RESID 51 (T): CA 60.194 60.194 62.204 -2.010 RESID 51 (T): CB 66.107 66.107 69.377 -3.270 RESID 51 (T): H 6.964 6.964 8.428 -1.464 RESID 52 (G): N 108.656 108.656 110.297 -1.641 RESID 52 (G): CA 42.432 42.432 43.819 -1.387 RESID 52 (G): H 8.409 8.409 7.829 0.580 RESID 53 (E): N 119.733 119.733 119.297 0.436 RESID 53 (E): HA 4.061 4.061 4.303 -0.242 RESID 53 (E): CA 54.296 54.296 57.212 -2.916 RESID 53 (E): CB 27.425 27.425 30.018 -2.593 RESID 53 (E): H 8.741 8.741 8.910 -0.169 RESID 54 (D): N 118.231 118.231 114.750 3.481 RESID 54 (D): HA 5.035 5.035 4.922 0.113 RESID 54 (D): CA 46.882 46.882 51.182 -4.301 RESID 54 (D): CB 39.822 39.822 42.495 -2.674 RESID 54 (D): H 8.309 8.309 7.672 0.637 RESID 55 (P): HA 3.920 3.920 3.458 0.462 RESID 55 (P): CA 61.140 61.140 63.778 -2.638 RESID 55 (P): CB 30.606 30.606 32.145 -1.539 RESID 56 (S): N 108.966 108.966 115.915 -6.949 RESID 56 (S): HA 4.494 4.494 4.332 0.162 RESID 56 (S): CA 57.752 57.752 60.458 -2.706 RESID 56 (S): CB 60.574 60.574 62.881 -2.307 RESID 56 (S): H 7.998 7.998 8.209 -0.211 RESID 57 (A): N 123.346 123.346 122.160 1.186 RESID 57 (A): HA 4.197 4.197 4.293 -0.096 RESID 57 (A): CA 49.452 49.452 53.316 -3.864 RESID 57 (A): CB 17.341 17.341 19.034 -1.693 RESID 57 (A): H 7.770 7.770 8.057 -0.287 RESID 58 (Y): N 118.640 118.640 116.240 2.400 RESID 58 (Y): HA 4.844 4.844 4.795 0.049 RESID 58 (Y): CA 54.841 54.841 57.597 -2.756 RESID 58 (Y): CB 39.626 39.626 42.522 -2.896 RESID 58 (Y): H 7.878 7.878 7.533 0.345 RESID 59 (S): N 118.841 118.841 115.810 3.031 RESID 59 (S): HA 4.584 4.584 4.953 -0.369 RESID 59 (S): CA 54.332 54.332 57.152 -2.820 RESID 59 (S): CB 62.866 62.866 66.439 -3.574 RESID 59 (S): H 9.289 9.289 8.762 0.527 RESID 60 (A): N 125.034 125.034 119.059 5.975 RESID 60 (A): HA 4.726 4.726 4.275 0.451 RESID 60 (A): CB 20.233 20.233 18.895 1.338 RESID 60 (A): H 7.473 7.473 8.319 -0.846 RESID 61 (G): N 109.267 109.267 108.549 0.718 RESID 61 (G): CA 41.504 41.504 47.076 -5.572 RESID 61 (G): H 9.368 9.368 8.189 1.179 RESID 62 (D): N 121.898 121.898 124.888 -2.990 RESID 62 (D): HA 4.673 4.673 4.920 -0.247 RESID 62 (D): CB 38.468 38.468 43.126 -4.658 RESID 62 (D): H 9.236 9.236 8.333 0.903 RESID 63 (G): N 111.438 111.438 108.504 2.934 RESID 63 (G): CA 43.099 43.099 45.246 -2.147 RESID 63 (G): H 8.774 8.774 7.714 1.060 RESID 64 (L): N 125.900 125.900 122.894 3.006 RESID 64 (L): HA 4.169 4.169 4.061 0.108 RESID 64 (L): CA 56.103 56.103 58.077 -1.974 RESID 64 (L): CB 40.431 40.431 42.458 -2.027 RESID 64 (L): H 7.483 7.483 7.498 -0.015 RESID 65 (R): N 111.696 111.696 112.422 -0.726 RESID 65 (R): HA 4.057 4.057 4.395 -0.338 RESID 65 (R): CA 51.787 51.787 54.377 -2.591 RESID 65 (R): CB 26.474 26.474 28.712 -2.237 RESID 65 (R): H 8.071 8.071 7.865 0.206 RESID 66 (D): N 120.559 120.559 121.341 -0.782 RESID 66 (D): HA 4.121 4.121 4.414 -0.293 RESID 66 (D): CA 53.462 53.462 55.584 -2.122 RESID 66 (D): CB 37.557 37.557 41.776 -4.219 RESID 66 (D): H 7.293 7.293 7.858 -0.565 RESID 67 (G): N 110.131 110.131 109.240 0.891 RESID 67 (G): CA 43.985 43.985 46.189 -2.204 RESID 67 (G): H 8.695 8.695 8.743 -0.048 RESID 68 (A): N 123.462 123.462 121.729 1.733 RESID 68 (A): HA 4.385 4.385 5.071 -0.686 RESID 68 (A): CA 49.065 49.065 52.053 -2.987 RESID 68 (A): CB 19.402 19.402 21.781 -2.379 RESID 68 (A): H 8.058 8.058 7.276 0.782 RESID 69 (D): N 116.343 116.343 118.449 -2.106 RESID 69 (D): HA 4.524 4.524 4.800 -0.276 RESID 69 (D): CA 51.240 51.240 54.332 -3.092 RESID 69 (D): CB 39.076 39.076 43.139 -4.063 RESID 69 (D): H 8.721 8.721 8.744 -0.023 RESID 70 (F): N 113.658 113.658 119.726 -6.068 RESID 70 (F): HA 4.648 4.648 4.882 -0.234 RESID 70 (F): CA 52.114 52.114 55.551 -3.437 RESID 70 (F): CB 38.375 38.375 41.192 -2.817 RESID 70 (F): H 5.865 5.865 7.467 -1.602 RESID 71 (L): N 119.766 119.766 120.718 -0.952 RESID 71 (L): HA 4.915 4.915 4.857 0.058 RESID 71 (L): CA 50.797 50.797 53.574 -2.777 RESID 71 (L): CB 41.482 41.482 45.949 -4.467 RESID 71 (L): H 7.964 7.964 8.135 -0.171 RESID 72 (I): N 123.675 123.675 120.798 2.877 RESID 72 (I): HA 4.728 4.728 4.847 -0.119 RESID 72 (I): CB 36.921 36.921 41.169 -4.248 RESID 72 (I): H 9.073 9.073 8.870 0.203 RESID 73 (C): N 125.409 125.409 124.907 0.502 RESID 73 (C): HA 5.534 5.534 5.381 0.153 RESID 73 (C): CA 54.056 54.056 57.062 -3.006 RESID 73 (C): CB 27.753 27.753 29.903 -2.150 RESID 73 (C): H 9.060 9.060 8.935 0.125 RESID 74 (V): N 114.408 114.408 117.211 -2.803 RESID 74 (V): HA 4.951 4.951 5.073 -0.122 RESID 74 (V): CA 54.229 54.229 57.505 -3.276 RESID 74 (V): CB 29.675 29.675 34.102 -4.427 RESID 74 (V): H 7.938 7.938 8.711 -0.773 RESID 75 (P): HA 4.283 4.283 4.387 -0.104 RESID 75 (P): CA 60.889 60.889 62.645 -1.756 RESID 75 (P): CB 29.499 29.499 32.005 -2.506 RESID 76 (E): N 126.159 126.159 123.453 2.706 RESID 76 (E): HA 3.664 3.664 3.732 -0.068 RESID 76 (E): CA 58.112 58.112 59.770 -1.658 RESID 76 (E): CB 26.894 26.894 28.834 -1.940 RESID 76 (E): H 9.130 9.130 8.913 0.217 RESID 77 (E): N 117.145 117.145 119.009 -1.864 RESID 77 (E): HA 4.100 4.100 4.115 -0.015 RESID 77 (E): CA 55.734 55.734 58.263 -2.529 RESID 77 (E): CB 26.315 26.315 29.420 -3.105 RESID 77 (E): H 9.350 9.350 8.435 0.915 RESID 78 (A): N 120.398 120.398 119.023 1.375 RESID 78 (A): HA 4.699 4.699 4.550 0.149 RESID 78 (A): CB 18.962 18.962 19.424 -0.462 RESID 78 (A): H 8.044 8.044 7.652 0.392 RESID 79 (L): N 122.497 122.497 121.170 1.327 RESID 79 (L): HA 3.710 3.710 3.744 -0.034 RESID 79 (L): CA 56.837 56.837 58.127 -1.290 RESID 79 (L): CB 40.952 40.952 41.799 -0.847 RESID 79 (L): H 7.331 7.331 7.188 0.143 RESID 80 (D): N 116.432 116.432 117.647 -1.215 RESID 80 (D): HA 4.357 4.357 4.436 -0.079 RESID 80 (D): CA 54.751 54.751 56.799 -2.048 RESID 80 (D): CB 38.534 38.534 40.490 -1.956 RESID 80 (D): H 8.305 8.305 8.552 -0.247 RESID 81 (R): N 119.433 119.433 119.757 -0.324 RESID 81 (R): HA 3.894 3.894 4.058 -0.164 RESID 81 (R): CA 56.473 56.473 59.729 -3.256 RESID 81 (R): CB 27.481 27.481 30.206 -2.725 RESID 81 (R): H 7.638 7.638 8.261 -0.623 RESID 82 (Y): N 116.397 116.397 117.608 -1.211 RESID 82 (Y): HA 3.830 3.830 4.308 -0.478 RESID 82 (Y): CA 61.170 61.170 60.351 0.819 RESID 82 (Y): CB 37.031 37.031 37.957 -0.926 RESID 82 (Y): H 8.198 8.198 8.471 -0.273 RESID 83 (R): N 113.114 113.114 116.955 -3.841 RESID 83 (R): HA 3.728 3.728 4.210 -0.482 RESID 83 (R): CA 58.115 58.115 58.684 -0.569 RESID 83 (R): CB 28.107 28.107 30.149 -2.042 RESID 83 (R): H 8.151 8.151 7.754 0.397 RESID 84 (R): N 111.791 111.791 116.892 -5.101 RESID 84 (R): HA 4.386 4.386 4.572 -0.186 RESID 84 (R): CA 52.335 52.335 55.502 -3.167 RESID 84 (R): CB 27.987 27.987 30.680 -2.693 RESID 84 (R): H 7.571 7.571 7.551 0.020 RESID 85 (D): N 123.157 123.157 120.391 2.766 RESID 85 (D): HA 4.373 4.373 4.791 -0.418 RESID 85 (D): CA 52.852 52.852 53.494 -0.642 RESID 85 (D): CB 42.482 42.482 42.581 -0.100 RESID 85 (D): H 7.200 7.200 7.770 -0.570 RESID 86 (Y): N 123.389 123.389 123.034 0.355 RESID 86 (Y): HA 4.092 4.092 4.459 -0.367 RESID 86 (Y): CA 58.674 58.674 60.283 -1.609 RESID 86 (Y): CB 35.801 35.801 39.288 -3.487 RESID 86 (Y): H 8.440 8.440 8.772 -0.332 RESID 87 (F): N 117.092 117.092 118.851 -1.759 RESID 87 (F): HA 4.378 4.378 4.547 -0.169 RESID 87 (F): CA 57.433 57.433 59.977 -2.544 RESID 87 (F): CB 37.442 37.442 40.426 -2.984 RESID 87 (F): H 7.931 7.931 8.687 -0.756 RESID 88 (W): N 121.396 121.396 118.899 2.497 RESID 88 (W): HA 3.798 3.798 4.670 -0.872 RESID 88 (W): CA 59.544 59.544 60.203 -0.659 RESID 88 (W): CB 26.293 26.293 29.395 -3.102 RESID 88 (W): H 9.757 9.757 9.363 0.394 RESID 89 (Q): N 117.760 117.760 119.201 -1.441 RESID 89 (Q): HA 4.393 4.393 3.980 0.413 RESID 89 (Q): CA 55.882 55.882 59.158 -3.276 RESID 89 (Q): CB 30.198 30.198 28.075 2.123 RESID 89 (Q): H 8.490 8.490 8.147 0.343 RESID 90 (T): N 118.285 118.285 115.628 2.657 RESID 90 (T): HA 3.686 3.686 3.999 -0.313 RESID 90 (T): CA 62.770 62.770 65.286 -2.516 RESID 90 (T): CB 66.664 66.664 68.560 -1.896 RESID 90 (T): H 7.932 7.932 7.621 0.311 RESID 91 (Y): N 118.448 118.448 119.899 -1.451 RESID 91 (Y): HA 4.975 4.975 4.910 0.065 RESID 91 (Y): CA 55.511 55.511 58.899 -3.388 RESID 91 (Y): CB 37.126 37.126 37.717 -0.591 RESID 91 (Y): H 8.009 8.009 7.889 0.120 RESID 92 (A): N 122.351 122.351 122.663 -0.312 RESID 92 (A): HA 3.843 3.843 4.128 -0.285 RESID 92 (A): CA 54.108 54.108 54.396 -0.288 RESID 92 (A): CB 16.505 16.505 17.626 -1.121 RESID 92 (A): H 7.665 7.665 7.578 0.087 RESID 93 (A): N 117.548 117.548 119.817 -2.269 RESID 93 (A): HA 3.702 3.702 3.793 -0.091 RESID 93 (A): CA 51.371 51.371 53.047 -1.676 RESID 93 (A): CB 14.292 14.292 17.707 -3.415 RESID 93 (A): H 8.275 8.275 7.541 0.734 RESID 94 (W): N 115.303 115.303 114.417 0.886 RESID 94 (W): HA 4.669 4.669 4.979 -0.310 RESID 94 (W): CB 26.912 26.912 30.092 -3.180 RESID 94 (W): H 8.203 8.203 7.802 0.401 RESID 95 (I): N 120.680 120.680 121.582 -0.902 RESID 95 (I): HA 5.325 5.325 4.134 1.191 RESID 95 (I): CA 57.930 57.930 61.740 -3.811 RESID 95 (I): CB 36.508 36.508 38.307 -1.799 RESID 95 (I): H 7.153 7.153 7.371 -0.218 RESID 96 (Q): N 128.223 128.223 125.416 2.807 RESID 96 (Q): HA 4.691 4.691 4.961 -0.270 RESID 96 (Q): CB 28.885 28.885 29.567 -0.682 RESID 96 (Q): H 9.189 9.189 8.558 0.631 RESID 97 (P): HA 4.833 4.833 4.797 0.036 RESID 97 (P): CA 59.122 59.122 62.714 -3.592 RESID 97 (P): CB 29.515 29.515 32.618 -3.103 RESID 98 (M): N 120.815 120.815 116.816 3.999 RESID 98 (M): HA 4.116 4.116 4.744 -0.628 RESID 98 (M): CA 52.944 52.944 55.562 -2.618 RESID 98 (M): CB 30.981 30.981 34.691 -3.710 RESID 98 (M): H 8.551 8.551 7.944 0.607 RESID 99 (E): N 124.677 124.677 121.367 3.310 RESID 99 (E): HA 4.220 4.220 4.627 -0.407 RESID 99 (E): CA 53.952 53.952 55.536 -1.584 RESID 99 (E): CB 27.803 27.803 31.742 -3.939 RESID 99 (E): H 8.532 8.532 8.432 0.100 N HA C CA CB H RESID 3 (H): ----- 0.364 ----- -4.120 -2.129 ----- RESID 4 (E): 3.075 -0.350 ----- -1.417 -4.771 0.167 RESID 5 (G): -0.335 ----- ----- -3.000 ----- -0.086 RESID 6 (E): -0.465 -0.076 ----- -2.145 -3.790 -0.311 RESID 7 (P): ----- 0.339 ----- -1.533 -0.652 ----- RESID 8 (V): 0.928 0.182 ----- -2.152 -4.993 0.557 RESID 9 (V): -1.343 -0.332 ----- -2.620 -0.510 -0.807 RESID 10 (G): 1.120 ----- ----- -2.655 ----- 0.367 RESID 11 (M): 2.040 ----- ----- -3.050 -1.284 0.110 RESID 12 (D): 1.772 -0.307 ----- ----- -5.710 0.378 RESID 13 (K): 2.853 -0.127 ----- -5.511 -2.983 -0.075 RESID 14 (S): 0.653 -0.402 ----- -1.483 -1.767 -0.441 RESID 15 (L): -1.658 -0.485 ----- -2.071 -2.429 -1.427 RESID 16 (F): -2.723 -0.087 ----- -3.044 -1.046 -0.418 RESID 17 (A): -0.280 -0.446 ----- -0.816 -2.060 -0.955 RESID 18 (G): -1.645 ----- ----- -2.489 ----- 0.037 RESID 19 (N): -3.215 -0.157 ----- ----- -2.523 0.045 RESID 20 (T): -0.176 -0.064 ----- -3.183 -1.737 -0.130 RESID 21 (V): -1.826 -0.038 ----- -1.980 -2.570 0.429 RESID 22 (I): -3.334 -0.187 ----- -1.954 0.211 -0.283 RESID 23 (R): -3.071 0.601 ----- -3.205 0.297 0.463 RESID 24 (E): 1.595 0.658 ----- -3.616 -3.283 -0.320 RESID 25 (I): -1.412 -0.312 ----- -2.867 -2.245 -0.342 RESID 26 (T): -1.332 0.155 ----- -2.461 -2.164 -0.265 RESID 27 (V): -4.856 -0.026 ----- -2.209 -1.532 -0.027 RESID 28 (Q): 1.353 -0.079 ----- ----- -2.825 0.039 RESID 29 (P): ----- 0.455 ----- -1.854 -2.057 ----- RESID 30 (N): -3.051 0.214 ----- -2.694 -2.587 -0.115 RESID 31 (I): -3.265 0.114 ----- -2.916 -1.715 0.312 RESID 32 (G): -3.289 ----- ----- -2.784 ----- -0.301 RESID 33 (L): -2.183 -0.309 ----- -1.390 -2.656 -0.576 RESID 34 (L): 5.401 0.183 ----- -2.772 -4.895 0.289 RESID 35 (Y): 2.273 -0.488 ----- -0.365 -3.223 -1.259 RESID 36 (D): 1.093 -0.478 ----- -1.829 -3.338 0.183 RESID 37 (G): -5.174 ----- ----- -1.349 ----- -0.599 RESID 38 (M): 2.813 -0.068 ----- -1.633 -2.853 0.481 RESID 39 (F): 2.494 0.053 ----- -2.540 -1.175 0.817 RESID 40 (S): -3.418 -0.051 ----- -3.020 -2.200 -0.858 RESID 41 (G): 0.561 ----- ----- -2.042 ----- 0.075 RESID 42 (C): -2.425 0.255 ----- ----- -2.366 -0.481 RESID 43 (T): -2.639 -0.344 ----- -2.211 -2.584 -0.764 RESID 44 (A): -0.600 -0.079 ----- -2.996 -2.934 0.842 RESID 45 (L): 1.814 -0.985 ----- -1.324 -3.616 -0.633 RESID 46 (E): 5.988 -0.097 ----- -1.642 -1.353 0.788 RESID 47 (K): -3.161 -0.038 ----- -2.198 -1.374 -0.609 RESID 48 (L): 1.111 -0.315 ----- -4.048 -2.390 0.476 RESID 49 (I): 0.949 -0.463 ----- -2.772 -2.993 -0.039 RESID 50 (L): 2.969 -0.918 ----- -3.098 -7.271 -0.032 RESID 51 (T): -4.930 -0.554 ----- -2.010 -3.270 -1.464 RESID 52 (G): -1.641 ----- ----- -1.387 ----- 0.580 RESID 53 (E): 0.436 -0.242 ----- -2.916 -2.593 -0.169 RESID 54 (D): 3.481 0.113 ----- -4.301 -2.674 0.637 RESID 55 (P): ----- 0.462 ----- -2.638 -1.539 ----- RESID 56 (S): -6.949 0.162 ----- -2.706 -2.307 -0.211 RESID 57 (A): 1.186 -0.096 ----- -3.864 -1.693 -0.287 RESID 58 (Y): 2.400 0.049 ----- -2.756 -2.896 0.345 RESID 59 (S): 3.031 -0.369 ----- -2.820 -3.574 0.527 RESID 60 (A): 5.975 0.451 ----- ----- 1.338 -0.846 RESID 61 (G): 0.718 ----- ----- -5.572 ----- 1.179 RESID 62 (D): -2.990 -0.247 ----- ----- -4.658 0.903 RESID 63 (G): 2.934 ----- ----- -2.147 ----- 1.060 RESID 64 (L): 3.006 0.108 ----- -1.974 -2.027 -0.015 RESID 65 (R): -0.726 -0.338 ----- -2.591 -2.237 0.206 RESID 66 (D): -0.782 -0.293 ----- -2.122 -4.219 -0.565 RESID 67 (G): 0.891 ----- ----- -2.204 ----- -0.048 RESID 68 (A): 1.733 -0.686 ----- -2.987 -2.379 0.782 RESID 69 (D): -2.106 -0.276 ----- -3.092 -4.063 -0.023 RESID 70 (F): -6.068 -0.234 ----- -3.437 -2.817 -1.602 RESID 71 (L): -0.952 0.058 ----- -2.777 -4.467 -0.171 RESID 72 (I): 2.877 -0.119 ----- ----- -4.248 0.203 RESID 73 (C): 0.502 0.153 ----- -3.006 -2.150 0.125 RESID 74 (V): -2.803 -0.122 ----- -3.276 -4.427 -0.773 RESID 75 (P): ----- -0.104 ----- -1.756 -2.506 ----- RESID 76 (E): 2.706 -0.068 ----- -1.658 -1.940 0.217 RESID 77 (E): -1.864 -0.015 ----- -2.529 -3.105 0.915 RESID 78 (A): 1.375 0.149 ----- ----- -0.462 0.392 RESID 79 (L): 1.327 -0.034 ----- -1.290 -0.847 0.143 RESID 80 (D): -1.215 -0.079 ----- -2.048 -1.956 -0.247 RESID 81 (R): -0.324 -0.164 ----- -3.256 -2.725 -0.623 RESID 82 (Y): -1.211 -0.478 ----- 0.819 -0.926 -0.273 RESID 83 (R): -3.841 -0.482 ----- -0.569 -2.042 0.397 RESID 84 (R): -5.101 -0.186 ----- -3.167 -2.693 0.020 RESID 85 (D): 2.766 -0.418 ----- -0.642 -0.100 -0.570 RESID 86 (Y): 0.355 -0.367 ----- -1.609 -3.487 -0.332 RESID 87 (F): -1.759 -0.169 ----- -2.544 -2.984 -0.756 RESID 88 (W): 2.497 -0.872 ----- -0.659 -3.102 0.394 RESID 89 (Q): -1.441 0.413 ----- -3.276 2.123 0.343 RESID 90 (T): 2.657 -0.313 ----- -2.516 -1.896 0.311 RESID 91 (Y): -1.451 0.065 ----- -3.388 -0.591 0.120 RESID 92 (A): -0.312 -0.285 ----- -0.288 -1.121 0.087 RESID 93 (A): -2.269 -0.091 ----- -1.676 -3.415 0.734 RESID 94 (W): 0.886 -0.310 ----- ----- -3.180 0.401 RESID 95 (I): -0.902 1.191 ----- -3.811 -1.799 -0.218 RESID 96 (Q): 2.807 -0.270 ----- ----- -0.682 0.631 RESID 97 (P): ----- 0.036 ----- -3.592 -3.103 ----- RESID 98 (M): 3.999 -0.628 ----- -2.618 -3.710 0.607 RESID 99 (E): 3.310 -0.407 ----- -1.584 -3.939 0.100 DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 91 Average Difference: 0.130 +/- 2.714 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 87 Average Difference: 0.122 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.633 ppm Count: 88 Average Difference: 2.423 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 2.859 ppm Count: 88 Average Difference: 2.465 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 91 Average Difference: 0.023 +/- 0.570 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.740 -0.367 RESID 2 (S): CA 55.756 55.756 57.548 -1.792 RESID 2 (S): CB 61.143 61.143 65.070 -3.927 RESID 3 (H): HA 4.613 4.613 4.891 -0.278 RESID 3 (H): CA 52.991 52.991 55.506 -2.515 RESID 3 (H): CB 26.607 26.607 30.781 -4.174 RESID 4 (E): N 122.124 122.124 121.927 0.197 RESID 4 (E): HA 4.171 4.171 4.305 -0.134 RESID 4 (E): CA 54.441 54.441 56.349 -1.908 RESID 4 (E): CB 27.585 27.585 30.370 -2.785 RESID 4 (E): H 8.415 8.415 8.785 -0.370 RESID 5 (G): N 110.434 110.434 106.357 4.077 RESID 5 (G): CA 42.610 42.610 44.861 -2.251 RESID 5 (G): H 8.488 8.488 8.525 -0.037 RESID 6 (E): N 121.376 121.376 119.600 1.776 RESID 6 (E): HA 4.560 4.560 4.613 -0.053 RESID 6 (E): CA 51.629 51.629 52.173 -0.544 RESID 6 (E): CB 26.998 26.998 29.463 -2.465 RESID 6 (E): H 7.954 7.954 7.966 -0.012 RESID 7 (P): HA 4.464 4.464 4.477 -0.013 RESID 7 (P): CA 60.517 60.517 62.447 -1.930 RESID 7 (P): CB 29.486 29.486 30.453 -0.967 RESID 8 (V): N 120.493 120.493 117.163 3.330 RESID 8 (V): HA 4.387 4.387 4.322 0.065 RESID 8 (V): CA 58.483 58.483 59.500 -1.017 RESID 8 (V): CB 31.177 31.177 35.995 -4.819 RESID 8 (V): H 8.177 8.177 7.620 0.557 RESID 9 (V): N 124.516 124.516 122.865 1.651 RESID 9 (V): HA 4.024 4.024 4.556 -0.532 RESID 9 (V): CA 60.336 60.336 62.231 -1.895 RESID 9 (V): CB 29.995 29.995 30.924 -0.929 RESID 9 (V): H 8.246 8.246 8.971 -0.725 RESID 10 (G): N 114.968 114.968 113.276 1.692 RESID 10 (G): CA 42.318 42.318 44.460 -2.142 RESID 10 (G): H 8.595 8.595 8.147 0.448 RESID 11 (M): N 120.532 120.532 117.398 3.134 RESID 11 (M): CA 53.802 53.802 56.887 -3.085 RESID 11 (M): CB 30.698 30.698 31.449 -0.751 RESID 11 (M): H 8.320 8.320 8.012 0.308 RESID 12 (D): N 120.515 120.515 117.581 2.934 RESID 12 (D): HA 4.637 4.637 4.922 -0.285 RESID 12 (D): CB 38.090 38.090 44.158 -6.068 RESID 12 (D): H 8.261 8.261 7.923 0.338 RESID 13 (K): N 123.685 123.685 119.250 4.435 RESID 13 (K): HA 4.623 4.623 4.839 -0.216 RESID 13 (K): CA 50.898 50.898 55.741 -4.843 RESID 13 (K): CB 30.003 30.003 33.381 -3.378 RESID 13 (K): H 8.579 8.579 8.666 -0.087 RESID 14 (S): N 115.048 115.048 114.373 0.675 RESID 14 (S): HA 4.447 4.447 4.574 -0.127 RESID 14 (S): CA 56.917 56.917 60.290 -3.373 RESID 14 (S): CB 61.536 61.536 64.158 -2.622 RESID 14 (S): H 8.507 8.507 8.369 0.138 RESID 15 (L): N 119.294 119.294 123.537 -4.243 RESID 15 (L): HA 3.989 3.989 4.296 -0.307 RESID 15 (L): CA 53.219 53.219 54.147 -0.928 RESID 15 (L): CB 39.813 39.813 38.277 1.536 RESID 15 (L): H 6.908 6.908 8.310 -1.402 RESID 16 (F): N 117.103 117.103 120.843 -3.740 RESID 16 (F): HA 4.397 4.397 4.616 -0.219 RESID 16 (F): CA 56.719 56.719 58.982 -2.263 RESID 16 (F): CB 37.917 37.917 40.405 -2.488 RESID 16 (F): H 7.658 7.658 8.345 -0.687 RESID 17 (A): N 120.694 120.694 122.562 -1.868 RESID 17 (A): HA 3.964 3.964 4.494 -0.530 RESID 17 (A): CA 51.840 51.840 52.256 -0.416 RESID 17 (A): CB 15.004 15.004 17.086 -2.082 RESID 17 (A): H 7.514 7.514 8.310 -0.796 RESID 18 (G): N 110.007 110.007 109.382 0.625 RESID 18 (G): CA 43.150 43.150 45.489 -2.339 RESID 18 (G): H 8.204 8.204 8.173 0.031 RESID 19 (N): N 119.323 119.323 122.346 -3.023 RESID 19 (N): HA 4.733 4.733 5.090 -0.357 RESID 19 (N): CB 36.020 36.020 38.234 -2.214 RESID 19 (N): H 8.124 8.124 7.821 0.303 RESID 20 (T): N 116.844 116.844 116.624 0.220 RESID 20 (T): HA 4.243 4.243 4.198 0.045 RESID 20 (T): CA 60.224 60.224 63.350 -3.126 RESID 20 (T): CB 66.167 66.167 67.880 -1.713 RESID 20 (T): H 8.400 8.400 8.289 0.111 RESID 21 (V): N 117.661 117.661 117.623 0.038 RESID 21 (V): HA 4.161 4.161 4.284 -0.123 RESID 21 (V): CA 59.739 59.739 61.362 -1.623 RESID 21 (V): CB 31.224 31.224 34.085 -2.861 RESID 21 (V): H 8.412 8.412 7.843 0.569 RESID 22 (I): N 120.465 120.465 124.027 -3.562 RESID 22 (I): HA 3.873 3.873 3.940 -0.067 RESID 22 (I): CA 59.860 59.860 62.464 -2.603 RESID 22 (I): CB 37.052 37.052 37.394 -0.342 RESID 22 (I): H 7.300 7.300 8.284 -0.984 RESID 23 (R): N 122.168 122.168 125.499 -3.331 RESID 23 (R): HA 4.940 4.940 4.471 0.469 RESID 23 (R): CA 54.175 54.175 57.379 -3.204 RESID 23 (R): CB 30.921 30.921 30.753 0.168 RESID 23 (R): H 8.328 8.328 7.871 0.457 RESID 24 (E): N 117.968 117.968 117.011 0.957 RESID 24 (E): HA 5.100 5.100 5.101 -0.001 RESID 24 (E): CA 51.948 51.948 55.362 -3.414 RESID 24 (E): CB 30.737 30.737 33.486 -2.749 RESID 24 (E): H 7.474 7.474 7.578 -0.104 RESID 25 (I): N 121.135 121.135 124.538 -3.403 RESID 25 (I): HA 4.205 4.205 4.523 -0.318 RESID 25 (I): CA 57.149 57.149 60.221 -3.072 RESID 25 (I): CB 39.882 39.882 40.233 -0.350 RESID 25 (I): H 7.591 7.591 8.310 -0.719 RESID 26 (T): N 122.935 122.935 123.558 -0.623 RESID 26 (T): HA 4.999 4.999 4.703 0.296 RESID 26 (T): CA 59.185 59.185 62.475 -3.290 RESID 26 (T): CB 67.259 67.259 69.709 -2.450 RESID 26 (T): H 8.243 8.243 8.514 -0.271 RESID 27 (V): N 124.220 124.220 126.059 -1.839 RESID 27 (V): HA 4.421 4.421 4.415 0.006 RESID 27 (V): CA 58.144 58.144 61.310 -3.166 RESID 27 (V): CB 30.727 30.727 34.361 -3.634 RESID 27 (V): H 9.216 9.216 8.931 0.285 RESID 28 (Q): N 129.280 129.280 127.659 1.621 RESID 28 (Q): HA 4.702 4.702 4.737 -0.035 RESID 28 (Q): CB 25.480 25.480 28.074 -2.594 RESID 28 (Q): H 8.782 8.782 8.743 0.039 RESID 29 (P): HA 3.457 3.457 3.171 0.286 RESID 29 (P): CA 60.712 60.712 62.652 -1.940 RESID 29 (P): CB 30.122 30.122 32.132 -2.010 RESID 30 (N): N 113.396 113.396 116.149 -2.753 RESID 30 (N): HA 4.329 4.329 4.153 0.176 RESID 30 (N): CA 51.999 51.999 54.622 -2.623 RESID 30 (N): CB 34.627 34.627 37.286 -2.659 RESID 30 (N): H 8.199 8.199 8.394 -0.195 RESID 31 (I): N 115.907 115.907 118.611 -2.704 RESID 31 (I): HA 4.395 4.395 4.311 0.084 RESID 31 (I): CA 57.434 57.434 60.688 -3.254 RESID 31 (I): CB 36.859 36.859 38.400 -1.541 RESID 31 (I): H 8.201 8.201 7.885 0.316 RESID 32 (G): N 111.217 111.217 109.991 1.226 RESID 32 (G): CA 41.729 41.729 44.531 -2.802 RESID 32 (G): H 7.998 7.998 7.939 0.059 RESID 33 (L): N 120.007 120.007 120.324 -0.317 RESID 33 (L): HA 3.880 3.880 4.623 -0.743 RESID 33 (L): CA 53.595 53.595 54.688 -1.093 RESID 33 (L): CB 40.528 40.528 43.305 -2.777 RESID 33 (L): H 7.820 7.820 8.470 -0.650 RESID 34 (L): N 128.106 128.106 127.094 1.012 RESID 34 (L): HA 4.485 4.485 4.314 0.171 RESID 34 (L): CA 51.078 51.078 54.701 -3.623 RESID 34 (L): CB 37.447 37.447 41.666 -4.218 RESID 34 (L): H 8.551 8.551 8.534 0.017 RESID 35 (Y): N 121.473 121.473 120.556 0.917 RESID 35 (Y): HA 4.240 4.240 4.834 -0.594 RESID 35 (Y): CA 53.814 53.814 54.546 -0.732 RESID 35 (Y): CB 36.868 36.868 39.846 -2.978 RESID 35 (Y): H 6.363 6.363 7.887 -1.524 RESID 36 (D): N 119.590 119.590 118.534 1.056 RESID 36 (D): HA 3.980 3.980 4.658 -0.678 RESID 36 (D): CA 52.760 52.760 54.520 -1.760 RESID 36 (D): CB 37.119 37.119 41.415 -4.296 RESID 36 (D): H 8.573 8.573 8.405 0.168 RESID 37 (G): N 108.636 108.636 109.565 -0.929 RESID 37 (G): CA 44.335 44.335 46.393 -2.058 RESID 37 (G): H 7.903 7.903 8.801 -0.898 RESID 38 (M): N 120.339 120.339 119.356 0.983 RESID 38 (M): HA 3.631 3.631 3.708 -0.077 RESID 38 (M): CA 56.101 56.101 57.325 -1.224 RESID 38 (M): CB 29.166 29.166 31.134 -1.968 RESID 38 (M): H 7.873 7.873 7.050 0.823 RESID 39 (F): N 115.430 115.430 112.604 2.826 RESID 39 (F): HA 4.908 4.908 4.843 0.065 RESID 39 (F): CA 52.898 52.898 55.142 -2.244 RESID 39 (F): CB 36.647 36.647 37.865 -1.218 RESID 39 (F): H 8.504 8.504 7.031 1.473 RESID 40 (S): N 113.647 113.647 116.966 -3.319 RESID 40 (S): HA 4.238 4.238 4.123 0.115 RESID 40 (S): CA 56.954 56.954 60.356 -3.402 RESID 40 (S): CB 60.458 60.458 62.686 -2.228 RESID 40 (S): H 7.264 7.264 7.747 -0.483 RESID 41 (G): N 115.225 115.225 113.923 1.302 RESID 41 (G): CA 42.941 42.941 44.979 -2.038 RESID 41 (G): H 9.110 9.110 8.611 0.499 RESID 42 (C): N 120.385 120.385 121.855 -1.470 RESID 42 (C): HA 4.761 4.761 4.401 0.360 RESID 42 (C): CB 23.867 23.867 25.948 -2.081 RESID 42 (C): H 7.929 7.929 8.376 -0.447 RESID 43 (T): N 113.920 113.920 115.584 -1.664 RESID 43 (T): HA 3.863 3.863 4.256 -0.393 RESID 43 (T): CA 61.663 61.663 63.170 -1.507 RESID 43 (T): CB 66.027 66.027 68.265 -2.238 RESID 43 (T): H 7.495 7.495 8.237 -0.742 RESID 44 (A): N 123.479 123.479 122.210 1.269 RESID 44 (A): HA 4.477 4.477 4.565 -0.088 RESID 44 (A): CA 48.198 48.198 51.327 -3.129 RESID 44 (A): CB 17.096 17.096 19.966 -2.870 RESID 44 (A): H 8.551 8.551 7.998 0.553 RESID 45 (L): N 121.070 121.070 121.799 -0.729 RESID 45 (L): HA 3.981 3.981 4.517 -0.536 RESID 45 (L): CA 53.838 53.838 55.431 -1.593 RESID 45 (L): CB 40.243 40.243 42.482 -2.239 RESID 45 (L): H 6.819 6.819 7.520 -0.701 RESID 46 (E): N 128.627 128.627 123.597 5.030 RESID 46 (E): HA 4.511 4.511 4.634 -0.123 RESID 46 (E): CA 54.357 54.357 56.044 -1.687 RESID 46 (E): CB 29.883 29.883 31.371 -1.488 RESID 46 (E): H 9.401 9.401 8.589 0.812 RESID 47 (K): N 116.297 116.297 120.485 -4.188 RESID 47 (K): HA 5.128 5.128 5.058 0.070 RESID 47 (K): CA 52.808 52.808 55.118 -2.310 RESID 47 (K): CB 35.325 35.325 36.657 -1.331 RESID 47 (K): H 7.171 7.171 7.971 -0.800 RESID 48 (L): N 125.474 125.474 124.776 0.698 RESID 48 (L): HA 4.403 4.403 5.037 -0.634 RESID 48 (L): CA 50.489 50.489 53.309 -2.820 RESID 48 (L): CB 41.991 41.991 45.867 -3.876 RESID 48 (L): H 8.715 8.715 8.727 -0.012 RESID 49 (I): N 127.246 127.246 124.501 2.745 RESID 49 (I): HA 4.145 4.145 4.786 -0.641 RESID 49 (I): CA 58.314 58.314 59.836 -1.522 RESID 49 (I): CB 36.125 36.125 41.302 -5.177 RESID 49 (I): H 9.131 9.131 8.870 0.261 RESID 50 (L): N 128.685 128.685 123.323 5.362 RESID 50 (L): HA 4.417 4.417 5.374 -0.957 RESID 50 (L): CA 50.414 50.414 53.404 -2.990 RESID 50 (L): CB 36.390 36.390 44.309 -7.918 RESID 50 (L): H 8.553 8.553 8.320 0.233 RESID 51 (T): N 109.751 109.751 111.375 -1.624 RESID 51 (T): HA 3.935 3.935 4.625 -0.690 RESID 51 (T): CA 60.194 60.194 60.969 -0.775 RESID 51 (T): CB 66.107 66.107 69.514 -3.407 RESID 51 (T): H 6.964 6.964 8.842 -1.878 RESID 52 (G): N 108.656 108.656 110.748 -2.092 RESID 52 (G): CA 42.432 42.432 43.945 -1.513 RESID 52 (G): H 8.409 8.409 7.617 0.792 RESID 53 (E): N 119.733 119.733 119.221 0.512 RESID 53 (E): HA 4.061 4.061 4.547 -0.486 RESID 53 (E): CA 54.296 54.296 55.667 -1.371 RESID 53 (E): CB 27.425 27.425 30.065 -2.640 RESID 53 (E): H 8.741 8.741 8.484 0.257 RESID 54 (D): N 118.231 118.231 117.674 0.557 RESID 54 (D): HA 5.035 5.035 5.155 -0.120 RESID 54 (D): CA 46.882 46.882 51.670 -4.788 RESID 54 (D): CB 39.822 39.822 44.433 -4.611 RESID 54 (D): H 8.309 8.309 7.753 0.556 RESID 55 (P): HA 3.920 3.920 3.815 0.105 RESID 55 (P): CA 61.140 61.140 63.632 -2.492 RESID 55 (P): CB 30.606 30.606 31.716 -1.110 RESID 56 (S): N 108.966 108.966 113.416 -4.450 RESID 56 (S): HA 4.494 4.494 4.568 -0.074 RESID 56 (S): CA 57.752 57.752 58.933 -1.181 RESID 56 (S): CB 60.574 60.574 62.525 -1.951 RESID 56 (S): H 7.998 7.998 8.129 -0.131 RESID 57 (A): N 123.346 123.346 122.028 1.318 RESID 57 (A): HA 4.197 4.197 4.376 -0.179 RESID 57 (A): CA 49.452 49.452 52.340 -2.888 RESID 57 (A): CB 17.341 17.341 19.868 -2.527 RESID 57 (A): H 7.770 7.770 7.640 0.130 RESID 58 (Y): N 118.640 118.640 116.492 2.148 RESID 58 (Y): HA 4.844 4.844 4.869 -0.025 RESID 58 (Y): CA 54.841 54.841 57.458 -2.617 RESID 58 (Y): CB 39.626 39.626 41.990 -2.364 RESID 58 (Y): H 7.878 7.878 7.698 0.180 RESID 59 (S): N 118.841 118.841 116.500 2.341 RESID 59 (S): HA 4.584 4.584 4.954 -0.370 RESID 59 (S): CA 54.332 54.332 57.403 -3.071 RESID 59 (S): CB 62.866 62.866 65.158 -2.292 RESID 59 (S): H 9.289 9.289 8.704 0.585 RESID 60 (A): N 125.034 125.034 122.308 2.726 RESID 60 (A): HA 4.726 4.726 4.638 0.088 RESID 60 (A): CB 20.233 20.233 20.653 -0.420 RESID 60 (A): H 7.473 7.473 8.355 -0.882 RESID 61 (G): N 109.267 109.267 110.838 -1.571 RESID 61 (G): CA 41.504 41.504 44.810 -3.306 RESID 61 (G): H 9.368 9.368 8.407 0.961 RESID 62 (D): N 121.898 121.898 119.017 2.881 RESID 62 (D): HA 4.673 4.673 4.436 0.237 RESID 62 (D): CB 38.468 38.468 40.936 -2.468 RESID 62 (D): H 9.236 9.236 8.618 0.618 RESID 63 (G): N 111.438 111.438 108.328 3.110 RESID 63 (G): CA 43.099 43.099 43.962 -0.863 RESID 63 (G): H 8.774 8.774 8.089 0.685 RESID 64 (L): N 125.900 125.900 125.954 -0.054 RESID 64 (L): HA 4.169 4.169 4.054 0.115 RESID 64 (L): CA 56.103 56.103 57.522 -1.419 RESID 64 (L): CB 40.431 40.431 42.036 -1.605 RESID 64 (L): H 7.483 7.483 7.884 -0.401 RESID 65 (R): N 111.696 111.696 114.702 -3.006 RESID 65 (R): HA 4.057 4.057 4.308 -0.251 RESID 65 (R): CA 51.787 51.787 55.687 -3.900 RESID 65 (R): CB 26.474 26.474 30.258 -3.784 RESID 65 (R): H 8.071 8.071 7.769 0.302 RESID 66 (D): N 120.559 120.559 120.680 -0.121 RESID 66 (D): HA 4.121 4.121 4.380 -0.259 RESID 66 (D): CA 53.462 53.462 56.724 -3.262 RESID 66 (D): CB 37.557 37.557 41.002 -3.445 RESID 66 (D): H 7.293 7.293 7.347 -0.054 RESID 67 (G): N 110.131 110.131 110.947 -0.816 RESID 67 (G): CA 43.985 43.985 45.190 -1.205 RESID 67 (G): H 8.695 8.695 8.363 0.332 RESID 68 (A): N 123.462 123.462 122.823 0.639 RESID 68 (A): HA 4.385 4.385 4.727 -0.342 RESID 68 (A): CA 49.065 49.065 51.921 -2.856 RESID 68 (A): CB 19.402 19.402 21.672 -2.270 RESID 68 (A): H 8.058 8.058 7.840 0.218 RESID 69 (D): N 116.343 116.343 118.260 -1.917 RESID 69 (D): HA 4.524 4.524 4.704 -0.180 RESID 69 (D): CA 51.240 51.240 54.185 -2.945 RESID 69 (D): CB 39.076 39.076 42.742 -3.666 RESID 69 (D): H 8.721 8.721 8.485 0.236 RESID 70 (F): N 113.658 113.658 120.448 -6.790 RESID 70 (F): HA 4.648 4.648 4.959 -0.311 RESID 70 (F): CA 52.114 52.114 55.045 -2.931 RESID 70 (F): CB 38.375 38.375 41.066 -2.691 RESID 70 (F): H 5.865 5.865 7.318 -1.453 RESID 71 (L): N 119.766 119.766 120.387 -0.621 RESID 71 (L): HA 4.915 4.915 4.619 0.296 RESID 71 (L): CA 50.797 50.797 54.199 -3.401 RESID 71 (L): CB 41.482 41.482 44.181 -2.699 RESID 71 (L): H 7.964 7.964 8.821 -0.857 RESID 72 (I): N 123.675 123.675 121.318 2.357 RESID 72 (I): HA 4.728 4.728 4.526 0.202 RESID 72 (I): CB 36.921 36.921 39.487 -2.566 RESID 72 (I): H 9.073 9.073 8.988 0.085 RESID 73 (C): N 125.409 125.409 127.080 -1.671 RESID 73 (C): HA 5.534 5.534 5.596 -0.062 RESID 73 (C): CA 54.056 54.056 57.438 -3.382 RESID 73 (C): CB 27.753 27.753 29.561 -1.808 RESID 73 (C): H 9.060 9.060 8.876 0.184 RESID 74 (V): N 114.408 114.408 117.426 -3.018 RESID 74 (V): HA 4.951 4.951 4.654 0.297 RESID 74 (V): CA 54.229 54.229 57.513 -3.284 RESID 74 (V): CB 29.675 29.675 33.784 -4.109 RESID 74 (V): H 7.938 7.938 8.790 -0.852 RESID 75 (P): HA 4.283 4.283 4.575 -0.292 RESID 75 (P): CA 60.889 60.889 62.336 -1.447 RESID 75 (P): CB 29.499 29.499 32.605 -3.106 RESID 76 (E): N 126.159 126.159 123.545 2.614 RESID 76 (E): HA 3.664 3.664 3.830 -0.166 RESID 76 (E): CA 58.112 58.112 59.724 -1.612 RESID 76 (E): CB 26.894 26.894 28.879 -1.985 RESID 76 (E): H 9.130 9.130 8.951 0.179 RESID 77 (E): N 117.145 117.145 119.150 -2.005 RESID 77 (E): HA 4.100 4.100 4.145 -0.045 RESID 77 (E): CA 55.734 55.734 57.994 -2.260 RESID 77 (E): CB 26.315 26.315 29.325 -3.010 RESID 77 (E): H 9.350 9.350 8.582 0.768 RESID 78 (A): N 120.398 120.398 119.443 0.955 RESID 78 (A): HA 4.699 4.699 4.409 0.290 RESID 78 (A): CB 18.962 18.962 18.818 0.144 RESID 78 (A): H 8.044 8.044 7.832 0.212 RESID 79 (L): N 122.497 122.497 121.058 1.439 RESID 79 (L): HA 3.710 3.710 3.888 -0.178 RESID 79 (L): CA 56.837 56.837 58.406 -1.569 RESID 79 (L): CB 40.952 40.952 41.740 -0.789 RESID 79 (L): H 7.331 7.331 7.355 -0.024 RESID 80 (D): N 116.432 116.432 116.956 -0.524 RESID 80 (D): HA 4.357 4.357 4.455 -0.098 RESID 80 (D): CA 54.751 54.751 56.857 -2.106 RESID 80 (D): CB 38.534 38.534 40.462 -1.927 RESID 80 (D): H 8.305 8.305 8.614 -0.309 RESID 81 (R): N 119.433 119.433 119.907 -0.474 RESID 81 (R): HA 3.894 3.894 4.089 -0.195 RESID 81 (R): CA 56.473 56.473 59.728 -3.256 RESID 81 (R): CB 27.481 27.481 30.294 -2.813 RESID 81 (R): H 7.638 7.638 8.276 -0.638 RESID 82 (Y): N 116.397 116.397 116.977 -0.580 RESID 82 (Y): HA 3.830 3.830 4.392 -0.562 RESID 82 (Y): CA 61.170 61.170 60.080 1.090 RESID 82 (Y): CB 37.031 37.031 37.971 -0.940 RESID 82 (Y): H 8.198 8.198 8.447 -0.249 RESID 83 (R): N 113.114 113.114 118.413 -5.299 RESID 83 (R): HA 3.728 3.728 4.213 -0.485 RESID 83 (R): CA 58.115 58.115 58.839 -0.724 RESID 83 (R): CB 28.107 28.107 30.124 -2.017 RESID 83 (R): H 8.151 8.151 7.694 0.457 RESID 84 (R): N 111.791 111.791 117.073 -5.282 RESID 84 (R): HA 4.386 4.386 4.428 -0.042 RESID 84 (R): CA 52.335 52.335 56.335 -4.000 RESID 84 (R): CB 27.987 27.987 30.156 -2.169 RESID 84 (R): H 7.571 7.571 7.691 -0.120 RESID 85 (D): N 123.157 123.157 120.047 3.110 RESID 85 (D): HA 4.373 4.373 4.648 -0.275 RESID 85 (D): CA 52.852 52.852 53.368 -0.516 RESID 85 (D): CB 42.482 42.482 42.704 -0.222 RESID 85 (D): H 7.200 7.200 7.491 -0.291 RESID 86 (Y): N 123.389 123.389 123.674 -0.285 RESID 86 (Y): HA 4.092 4.092 4.397 -0.305 RESID 86 (Y): CA 58.674 58.674 61.106 -2.432 RESID 86 (Y): CB 35.801 35.801 39.120 -3.319 RESID 86 (Y): H 8.440 8.440 8.727 -0.287 RESID 87 (F): N 117.092 117.092 118.421 -1.329 RESID 87 (F): HA 4.378 4.378 4.496 -0.118 RESID 87 (F): CA 57.433 57.433 57.035 0.398 RESID 87 (F): CB 37.442 37.442 39.747 -2.305 RESID 87 (F): H 7.931 7.931 8.491 -0.560 RESID 88 (W): N 121.396 121.396 118.975 2.421 RESID 88 (W): HA 3.798 3.798 4.068 -0.270 RESID 88 (W): CA 59.544 59.544 60.061 -0.517 RESID 88 (W): CB 26.293 26.293 28.993 -2.700 RESID 88 (W): H 9.757 9.757 8.389 1.368 RESID 89 (Q): N 117.760 117.760 117.222 0.538 RESID 89 (Q): HA 4.393 4.393 3.922 0.471 RESID 89 (Q): CA 55.882 55.882 58.882 -3.000 RESID 89 (Q): CB 30.198 30.198 28.377 1.821 RESID 89 (Q): H 8.490 8.490 8.047 0.443 RESID 90 (T): N 118.285 118.285 115.464 2.821 RESID 90 (T): HA 3.686 3.686 3.962 -0.276 RESID 90 (T): CA 62.770 62.770 65.991 -3.221 RESID 90 (T): CB 66.664 66.664 68.772 -2.108 RESID 90 (T): H 7.932 7.932 7.776 0.156 RESID 91 (Y): N 118.448 118.448 118.784 -0.336 RESID 91 (Y): HA 4.975 4.975 4.936 0.039 RESID 91 (Y): CA 55.511 55.511 57.999 -2.488 RESID 91 (Y): CB 37.126 37.126 37.414 -0.288 RESID 91 (Y): H 8.009 8.009 7.650 0.359 RESID 92 (A): N 122.351 122.351 123.911 -1.560 RESID 92 (A): HA 3.843 3.843 4.058 -0.215 RESID 92 (A): CA 54.108 54.108 55.020 -0.912 RESID 92 (A): CB 16.505 16.505 18.164 -1.659 RESID 92 (A): H 7.665 7.665 8.209 -0.544 RESID 93 (A): N 117.548 117.548 118.820 -1.272 RESID 93 (A): HA 3.702 3.702 3.797 -0.095 RESID 93 (A): CA 51.371 51.371 53.065 -1.694 RESID 93 (A): CB 14.292 14.292 17.586 -3.294 RESID 93 (A): H 8.275 8.275 7.998 0.277 RESID 94 (W): N 115.303 115.303 114.114 1.189 RESID 94 (W): HA 4.669 4.669 4.935 -0.266 RESID 94 (W): CB 26.912 26.912 30.105 -3.193 RESID 94 (W): H 8.203 8.203 7.541 0.662 RESID 95 (I): N 120.680 120.680 121.627 -0.947 RESID 95 (I): HA 5.325 5.325 4.837 0.488 RESID 95 (I): CA 57.930 57.930 61.016 -3.086 RESID 95 (I): CB 36.508 36.508 38.846 -2.338 RESID 95 (I): H 7.153 7.153 7.876 -0.723 RESID 96 (Q): N 128.223 128.223 125.192 3.031 RESID 96 (Q): HA 4.691 4.691 4.990 -0.299 RESID 96 (Q): CB 28.885 28.885 29.699 -0.814 RESID 96 (Q): H 9.189 9.189 8.883 0.306 RESID 97 (P): HA 4.833 4.833 4.725 0.108 RESID 97 (P): CA 59.122 59.122 62.714 -3.592 RESID 97 (P): CB 29.515 29.515 32.400 -2.885 RESID 98 (M): N 120.815 120.815 120.567 0.248 RESID 98 (M): HA 4.116 4.116 4.629 -0.513 RESID 98 (M): CA 52.944 52.944 55.743 -2.799 RESID 98 (M): CB 30.981 30.981 33.345 -2.364 RESID 98 (M): H 8.551 8.551 8.127 0.424 RESID 99 (E): N 124.677 124.677 121.364 3.313 RESID 99 (E): HA 4.220 4.220 4.422 -0.202 RESID 99 (E): CA 53.952 53.952 55.711 -1.759 RESID 99 (E): CB 27.803 27.803 30.003 -2.200 RESID 99 (E): H 8.532 8.532 8.374 0.158 N HA C CA CB H RESID 3 (H): ----- -0.278 ----- -2.515 -4.174 ----- RESID 4 (E): 0.197 -0.134 ----- -1.908 -2.785 -0.370 RESID 5 (G): 4.077 ----- ----- -2.251 ----- -0.037 RESID 6 (E): 1.776 -0.053 ----- -0.544 -2.465 -0.012 RESID 7 (P): ----- -0.013 ----- -1.930 -0.967 ----- RESID 8 (V): 3.330 0.065 ----- -1.017 -4.819 0.557 RESID 9 (V): 1.651 -0.532 ----- -1.895 -0.929 -0.725 RESID 10 (G): 1.692 ----- ----- -2.142 ----- 0.448 RESID 11 (M): 3.134 ----- ----- -3.085 -0.751 0.308 RESID 12 (D): 2.934 -0.285 ----- ----- -6.068 0.338 RESID 13 (K): 4.435 -0.216 ----- -4.843 -3.378 -0.087 RESID 14 (S): 0.675 -0.127 ----- -3.373 -2.622 0.138 RESID 15 (L): -4.243 -0.307 ----- -0.928 1.536 -1.402 RESID 16 (F): -3.740 -0.219 ----- -2.263 -2.488 -0.687 RESID 17 (A): -1.868 -0.530 ----- -0.416 -2.082 -0.796 RESID 18 (G): 0.625 ----- ----- -2.339 ----- 0.031 RESID 19 (N): -3.023 -0.357 ----- ----- -2.214 0.303 RESID 20 (T): 0.220 0.045 ----- -3.126 -1.713 0.111 RESID 21 (V): 0.038 -0.123 ----- -1.623 -2.861 0.569 RESID 22 (I): -3.562 -0.067 ----- -2.603 -0.342 -0.984 RESID 23 (R): -3.331 0.469 ----- -3.204 0.168 0.457 RESID 24 (E): 0.957 -0.001 ----- -3.414 -2.749 -0.104 RESID 25 (I): -3.403 -0.318 ----- -3.072 -0.350 -0.719 RESID 26 (T): -0.623 0.296 ----- -3.290 -2.450 -0.271 RESID 27 (V): -1.839 0.006 ----- -3.166 -3.634 0.285 RESID 28 (Q): 1.621 -0.035 ----- ----- -2.594 0.039 RESID 29 (P): ----- 0.286 ----- -1.940 -2.010 ----- RESID 30 (N): -2.753 0.176 ----- -2.623 -2.659 -0.195 RESID 31 (I): -2.704 0.084 ----- -3.254 -1.541 0.316 RESID 32 (G): 1.226 ----- ----- -2.802 ----- 0.059 RESID 33 (L): -0.317 -0.743 ----- -1.093 -2.777 -0.650 RESID 34 (L): 1.012 0.171 ----- -3.623 -4.218 0.017 RESID 35 (Y): 0.917 -0.594 ----- -0.732 -2.978 -1.524 RESID 36 (D): 1.056 -0.678 ----- -1.760 -4.296 0.168 RESID 37 (G): -0.929 ----- ----- -2.058 ----- -0.898 RESID 38 (M): 0.983 -0.077 ----- -1.224 -1.968 0.823 RESID 39 (F): 2.826 0.065 ----- -2.244 -1.218 1.473 RESID 40 (S): -3.319 0.115 ----- -3.402 -2.228 -0.483 RESID 41 (G): 1.302 ----- ----- -2.038 ----- 0.499 RESID 42 (C): -1.470 0.360 ----- ----- -2.081 -0.447 RESID 43 (T): -1.664 -0.393 ----- -1.507 -2.238 -0.742 RESID 44 (A): 1.269 -0.088 ----- -3.129 -2.870 0.553 RESID 45 (L): -0.729 -0.536 ----- -1.593 -2.239 -0.701 RESID 46 (E): 5.030 -0.123 ----- -1.687 -1.488 0.812 RESID 47 (K): -4.188 0.070 ----- -2.310 -1.331 -0.800 RESID 48 (L): 0.698 -0.634 ----- -2.820 -3.876 -0.012 RESID 49 (I): 2.745 -0.641 ----- -1.522 -5.177 0.261 RESID 50 (L): 5.362 -0.957 ----- -2.990 -7.918 0.233 RESID 51 (T): -1.624 -0.690 ----- -0.775 -3.407 -1.878 RESID 52 (G): -2.092 ----- ----- -1.513 ----- 0.792 RESID 53 (E): 0.512 -0.486 ----- -1.371 -2.640 0.257 RESID 54 (D): 0.557 -0.120 ----- -4.788 -4.611 0.556 RESID 55 (P): ----- 0.105 ----- -2.492 -1.110 ----- RESID 56 (S): -4.450 -0.074 ----- -1.181 -1.951 -0.131 RESID 57 (A): 1.318 -0.179 ----- -2.888 -2.527 0.130 RESID 58 (Y): 2.148 -0.025 ----- -2.617 -2.364 0.180 RESID 59 (S): 2.341 -0.370 ----- -3.071 -2.292 0.585 RESID 60 (A): 2.726 0.088 ----- ----- -0.420 -0.882 RESID 61 (G): -1.571 ----- ----- -3.306 ----- 0.961 RESID 62 (D): 2.881 0.237 ----- ----- -2.468 0.618 RESID 63 (G): 3.110 ----- ----- -0.863 ----- 0.685 RESID 64 (L): -0.054 0.115 ----- -1.419 -1.605 -0.401 RESID 65 (R): -3.006 -0.251 ----- -3.900 -3.784 0.302 RESID 66 (D): -0.121 -0.259 ----- -3.262 -3.445 -0.054 RESID 67 (G): -0.816 ----- ----- -1.205 ----- 0.332 RESID 68 (A): 0.639 -0.342 ----- -2.856 -2.270 0.218 RESID 69 (D): -1.917 -0.180 ----- -2.945 -3.666 0.236 RESID 70 (F): -6.790 -0.311 ----- -2.931 -2.691 -1.453 RESID 71 (L): -0.621 0.296 ----- -3.401 -2.699 -0.857 RESID 72 (I): 2.357 0.202 ----- ----- -2.566 0.085 RESID 73 (C): -1.671 -0.062 ----- -3.382 -1.808 0.184 RESID 74 (V): -3.018 0.297 ----- -3.284 -4.109 -0.852 RESID 75 (P): ----- -0.292 ----- -1.447 -3.106 ----- RESID 76 (E): 2.614 -0.166 ----- -1.612 -1.985 0.179 RESID 77 (E): -2.005 -0.045 ----- -2.260 -3.010 0.768 RESID 78 (A): 0.955 0.290 ----- ----- 0.144 0.212 RESID 79 (L): 1.439 -0.178 ----- -1.569 -0.789 -0.024 RESID 80 (D): -0.524 -0.098 ----- -2.106 -1.927 -0.309 RESID 81 (R): -0.474 -0.195 ----- -3.256 -2.813 -0.638 RESID 82 (Y): -0.580 -0.562 ----- 1.090 -0.940 -0.249 RESID 83 (R): -5.299 -0.485 ----- -0.724 -2.017 0.457 RESID 84 (R): -5.282 -0.042 ----- -4.000 -2.169 -0.120 RESID 85 (D): 3.110 -0.275 ----- -0.516 -0.222 -0.291 RESID 86 (Y): -0.285 -0.305 ----- -2.432 -3.319 -0.287 RESID 87 (F): -1.329 -0.118 ----- 0.398 -2.305 -0.560 RESID 88 (W): 2.421 -0.270 ----- -0.517 -2.700 1.368 RESID 89 (Q): 0.538 0.471 ----- -3.000 1.821 0.443 RESID 90 (T): 2.821 -0.276 ----- -3.221 -2.108 0.156 RESID 91 (Y): -0.336 0.039 ----- -2.488 -0.288 0.359 RESID 92 (A): -1.560 -0.215 ----- -0.912 -1.659 -0.544 RESID 93 (A): -1.272 -0.095 ----- -1.694 -3.294 0.277 RESID 94 (W): 1.189 -0.266 ----- ----- -3.193 0.662 RESID 95 (I): -0.947 0.488 ----- -3.086 -2.338 -0.723 RESID 96 (Q): 3.031 -0.299 ----- ----- -0.814 0.306 RESID 97 (P): ----- 0.108 ----- -3.592 -2.885 ----- RESID 98 (M): 0.248 -0.513 ----- -2.799 -2.364 0.424 RESID 99 (E): 3.313 -0.202 ----- -1.759 -2.200 0.158 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 91 Average Difference: -0.008 +/- 2.493 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 87 Average Difference: 0.146 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.497 ppm Count: 88 Average Difference: 2.250 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 2.779 ppm Count: 88 Average Difference: 2.371 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 91 Average Difference: 0.024 +/- 0.615 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.629 -0.256 RESID 2 (S): CA 55.756 55.756 58.010 -2.254 RESID 2 (S): CB 61.143 61.143 65.082 -3.939 RESID 3 (H): HA 4.613 4.613 4.604 0.009 RESID 3 (H): CA 52.991 52.991 56.529 -3.538 RESID 3 (H): CB 26.607 26.607 31.888 -5.281 RESID 4 (E): N 122.124 122.124 125.187 -3.063 RESID 4 (E): HA 4.171 4.171 4.273 -0.102 RESID 4 (E): CA 54.441 54.441 55.442 -1.001 RESID 4 (E): CB 27.585 27.585 28.630 -1.044 RESID 4 (E): H 8.415 8.415 8.557 -0.142 RESID 5 (G): N 110.434 110.434 109.225 1.209 RESID 5 (G): CA 42.610 42.610 46.029 -3.419 RESID 5 (G): H 8.488 8.488 8.152 0.336 RESID 6 (E): N 121.376 121.376 120.260 1.116 RESID 6 (E): HA 4.560 4.560 4.803 -0.243 RESID 6 (E): CA 51.629 51.629 53.278 -1.649 RESID 6 (E): CB 26.998 26.998 30.895 -3.897 RESID 6 (E): H 7.954 7.954 7.960 -0.006 RESID 7 (P): HA 4.464 4.464 4.451 0.013 RESID 7 (P): CA 60.517 60.517 63.014 -2.497 RESID 7 (P): CB 29.486 29.486 31.280 -1.794 RESID 8 (V): N 120.493 120.493 120.620 -0.127 RESID 8 (V): HA 4.387 4.387 4.396 -0.009 RESID 8 (V): CA 58.483 58.483 59.644 -1.161 RESID 8 (V): CB 31.177 31.177 34.685 -3.508 RESID 8 (V): H 8.177 8.177 7.357 0.820 RESID 9 (V): N 124.516 124.516 121.323 3.193 RESID 9 (V): HA 4.024 4.024 4.644 -0.620 RESID 9 (V): CA 60.336 60.336 60.761 -0.425 RESID 9 (V): CB 29.995 29.995 33.472 -3.477 RESID 9 (V): H 8.246 8.246 8.475 -0.229 RESID 10 (G): N 114.968 114.968 116.996 -2.028 RESID 10 (G): CA 42.318 42.318 45.463 -3.145 RESID 10 (G): H 8.595 8.595 8.214 0.381 RESID 11 (M): N 120.532 120.532 120.267 0.265 RESID 11 (M): CA 53.802 53.802 58.224 -4.422 RESID 11 (M): CB 30.698 30.698 31.542 -0.844 RESID 11 (M): H 8.320 8.320 8.522 -0.202 RESID 12 (D): N 120.515 120.515 120.263 0.252 RESID 12 (D): HA 4.637 4.637 4.436 0.201 RESID 12 (D): CB 38.090 38.090 38.440 -0.350 RESID 12 (D): H 8.261 8.261 8.426 -0.165 RESID 13 (K): N 123.685 123.685 121.066 2.619 RESID 13 (K): HA 4.623 4.623 4.427 0.196 RESID 13 (K): CA 50.898 50.898 56.316 -5.418 RESID 13 (K): CB 30.003 30.003 30.018 -0.015 RESID 13 (K): H 8.579 8.579 8.295 0.284 RESID 14 (S): N 115.048 115.048 114.688 0.360 RESID 14 (S): HA 4.447 4.447 4.820 -0.373 RESID 14 (S): CA 56.917 56.917 58.813 -1.896 RESID 14 (S): CB 61.536 61.536 65.040 -3.504 RESID 14 (S): H 8.507 8.507 9.178 -0.670 RESID 15 (L): N 119.294 119.294 120.920 -1.626 RESID 15 (L): HA 3.989 3.989 4.607 -0.618 RESID 15 (L): CA 53.219 53.219 55.293 -2.074 RESID 15 (L): CB 39.813 39.813 42.547 -2.734 RESID 15 (L): H 6.908 6.908 7.657 -0.749 RESID 16 (F): N 117.103 117.103 119.567 -2.464 RESID 16 (F): HA 4.397 4.397 4.307 0.090 RESID 16 (F): CA 56.719 56.719 60.735 -4.016 RESID 16 (F): CB 37.917 37.917 38.444 -0.527 RESID 16 (F): H 7.658 7.658 8.109 -0.451 RESID 17 (A): N 120.694 120.694 119.293 1.401 RESID 17 (A): HA 3.964 3.964 4.333 -0.369 RESID 17 (A): CA 51.840 51.840 52.406 -0.566 RESID 17 (A): CB 15.004 15.004 16.878 -1.874 RESID 17 (A): H 7.514 7.514 7.848 -0.334 RESID 18 (G): N 110.007 110.007 107.391 2.616 RESID 18 (G): CA 43.150 43.150 44.873 -1.723 RESID 18 (G): H 8.204 8.204 8.169 0.035 RESID 19 (N): N 119.323 119.323 119.283 0.040 RESID 19 (N): HA 4.733 4.733 4.862 -0.129 RESID 19 (N): CB 36.020 36.020 41.010 -4.990 RESID 19 (N): H 8.124 8.124 7.701 0.423 RESID 20 (T): N 116.844 116.844 113.047 3.797 RESID 20 (T): HA 4.243 4.243 4.560 -0.317 RESID 20 (T): CA 60.224 60.224 61.947 -1.723 RESID 20 (T): CB 66.167 66.167 69.082 -2.915 RESID 20 (T): H 8.400 8.400 8.588 -0.188 RESID 21 (V): N 117.661 117.661 119.631 -1.970 RESID 21 (V): HA 4.161 4.161 4.213 -0.052 RESID 21 (V): CA 59.739 59.739 62.032 -2.293 RESID 21 (V): CB 31.224 31.224 32.501 -1.277 RESID 21 (V): H 8.412 8.412 7.796 0.616 RESID 22 (I): N 120.465 120.465 122.762 -2.297 RESID 22 (I): HA 3.873 3.873 4.157 -0.284 RESID 22 (I): CA 59.860 59.860 61.266 -1.406 RESID 22 (I): CB 37.052 37.052 37.923 -0.871 RESID 22 (I): H 7.300 7.300 7.892 -0.592 RESID 23 (R): N 122.168 122.168 126.926 -4.758 RESID 23 (R): HA 4.940 4.940 4.710 0.230 RESID 23 (R): CA 54.175 54.175 55.977 -1.802 RESID 23 (R): CB 30.921 30.921 31.214 -0.293 RESID 23 (R): H 8.328 8.328 8.706 -0.378 RESID 24 (E): N 117.968 117.968 118.508 -0.540 RESID 24 (E): HA 5.100 5.100 4.812 0.288 RESID 24 (E): CA 51.948 51.948 55.190 -3.242 RESID 24 (E): CB 30.737 30.737 34.010 -3.273 RESID 24 (E): H 7.474 7.474 7.637 -0.163 RESID 25 (I): N 121.135 121.135 121.753 -0.618 RESID 25 (I): HA 4.205 4.205 4.521 -0.316 RESID 25 (I): CA 57.149 57.149 60.175 -3.026 RESID 25 (I): CB 39.882 39.882 40.693 -0.811 RESID 25 (I): H 7.591 7.591 8.063 -0.472 RESID 26 (T): N 122.935 122.935 124.827 -1.892 RESID 26 (T): HA 4.999 4.999 4.603 0.396 RESID 26 (T): CA 59.185 59.185 63.278 -4.093 RESID 26 (T): CB 67.259 67.259 69.207 -1.948 RESID 26 (T): H 8.243 8.243 8.621 -0.378 RESID 27 (V): N 124.220 124.220 125.610 -1.390 RESID 27 (V): HA 4.421 4.421 4.651 -0.230 RESID 27 (V): CA 58.144 58.144 59.780 -1.636 RESID 27 (V): CB 30.727 30.727 34.725 -3.998 RESID 27 (V): H 9.216 9.216 8.970 0.246 RESID 28 (Q): N 129.280 129.280 118.696 10.584 RESID 28 (Q): HA 4.702 4.702 5.326 -0.624 RESID 28 (Q): CB 25.480 25.480 30.595 -5.115 RESID 28 (Q): H 8.782 8.782 8.447 0.335 RESID 29 (P): HA 3.457 3.457 3.195 0.262 RESID 29 (P): CA 60.712 60.712 62.459 -1.747 RESID 29 (P): CB 30.122 30.122 32.173 -2.051 RESID 30 (N): N 113.396 113.396 114.821 -1.425 RESID 30 (N): HA 4.329 4.329 4.189 0.140 RESID 30 (N): CA 51.999 51.999 54.327 -2.328 RESID 30 (N): CB 34.627 34.627 37.604 -2.977 RESID 30 (N): H 8.199 8.199 8.404 -0.205 RESID 31 (I): N 115.907 115.907 118.404 -2.497 RESID 31 (I): HA 4.395 4.395 4.290 0.105 RESID 31 (I): CA 57.434 57.434 60.290 -2.856 RESID 31 (I): CB 36.859 36.859 38.672 -1.813 RESID 31 (I): H 8.201 8.201 7.593 0.608 RESID 32 (G): N 111.217 111.217 107.032 4.185 RESID 32 (G): CA 41.729 41.729 44.178 -2.449 RESID 32 (G): H 7.998 7.998 7.667 0.331 RESID 33 (L): N 120.007 120.007 122.440 -2.433 RESID 33 (L): HA 3.880 3.880 4.447 -0.567 RESID 33 (L): CA 53.595 53.595 54.957 -1.362 RESID 33 (L): CB 40.528 40.528 42.352 -1.824 RESID 33 (L): H 7.820 7.820 8.500 -0.680 RESID 34 (L): N 128.106 128.106 129.449 -1.343 RESID 34 (L): HA 4.485 4.485 4.212 0.273 RESID 34 (L): CA 51.078 51.078 54.146 -3.068 RESID 34 (L): CB 37.447 37.447 39.795 -2.348 RESID 34 (L): H 8.551 8.551 8.430 0.121 RESID 35 (Y): N 121.473 121.473 122.180 -0.707 RESID 35 (Y): HA 4.240 4.240 4.431 -0.191 RESID 35 (Y): CA 53.814 53.814 55.969 -2.155 RESID 35 (Y): CB 36.868 36.868 39.191 -2.323 RESID 35 (Y): H 6.363 6.363 7.900 -1.537 RESID 36 (D): N 119.590 119.590 121.759 -2.169 RESID 36 (D): HA 3.980 3.980 4.644 -0.664 RESID 36 (D): CA 52.760 52.760 54.341 -1.581 RESID 36 (D): CB 37.119 37.119 39.628 -2.509 RESID 36 (D): H 8.573 8.573 8.611 -0.038 RESID 37 (G): N 108.636 108.636 114.289 -5.653 RESID 37 (G): CA 44.335 44.335 44.784 -0.449 RESID 37 (G): H 7.903 7.903 8.095 -0.192 RESID 38 (M): N 120.339 120.339 120.768 -0.429 RESID 38 (M): HA 3.631 3.631 3.809 -0.178 RESID 38 (M): CA 56.101 56.101 58.006 -1.905 RESID 38 (M): CB 29.166 29.166 31.858 -2.692 RESID 38 (M): H 7.873 7.873 6.891 0.982 RESID 39 (F): N 115.430 115.430 111.741 3.689 RESID 39 (F): HA 4.908 4.908 4.789 0.119 RESID 39 (F): CA 52.898 52.898 55.493 -2.595 RESID 39 (F): CB 36.647 36.647 38.294 -1.647 RESID 39 (F): H 8.504 8.504 7.783 0.721 RESID 40 (S): N 113.647 113.647 117.498 -3.851 RESID 40 (S): HA 4.238 4.238 4.527 -0.289 RESID 40 (S): CA 56.954 56.954 60.073 -3.119 RESID 40 (S): CB 60.458 60.458 61.624 -1.166 RESID 40 (S): H 7.264 7.264 7.530 -0.266 RESID 41 (G): N 115.225 115.225 115.616 -0.391 RESID 41 (G): CA 42.941 42.941 45.157 -2.216 RESID 41 (G): H 9.110 9.110 8.616 0.494 RESID 42 (C): N 120.385 120.385 124.345 -3.960 RESID 42 (C): HA 4.761 4.761 4.942 -0.181 RESID 42 (C): CB 23.867 23.867 25.143 -1.276 RESID 42 (C): H 7.929 7.929 8.472 -0.543 RESID 43 (T): N 113.920 113.920 115.371 -1.451 RESID 43 (T): HA 3.863 3.863 4.172 -0.309 RESID 43 (T): CA 61.663 61.663 64.753 -3.090 RESID 43 (T): CB 66.027 66.027 68.773 -2.746 RESID 43 (T): H 7.495 7.495 8.375 -0.880 RESID 44 (A): N 123.479 123.479 123.386 0.093 RESID 44 (A): HA 4.477 4.477 4.556 -0.079 RESID 44 (A): CA 48.198 48.198 50.892 -2.694 RESID 44 (A): CB 17.096 17.096 19.354 -2.258 RESID 44 (A): H 8.551 8.551 7.937 0.614 RESID 45 (L): N 121.070 121.070 119.693 1.377 RESID 45 (L): HA 3.981 3.981 4.577 -0.596 RESID 45 (L): CA 53.838 53.838 55.026 -1.188 RESID 45 (L): CB 40.243 40.243 42.557 -2.314 RESID 45 (L): H 6.819 6.819 7.442 -0.623 RESID 46 (E): N 128.627 128.627 123.031 5.596 RESID 46 (E): HA 4.511 4.511 4.555 -0.044 RESID 46 (E): CA 54.357 54.357 56.360 -2.003 RESID 46 (E): CB 29.883 29.883 31.834 -1.951 RESID 46 (E): H 9.401 9.401 8.702 0.699 RESID 47 (K): N 116.297 116.297 118.543 -2.246 RESID 47 (K): HA 5.128 5.128 4.780 0.348 RESID 47 (K): CA 52.808 52.808 55.688 -2.880 RESID 47 (K): CB 35.325 35.325 36.512 -1.187 RESID 47 (K): H 7.171 7.171 7.555 -0.384 RESID 48 (L): N 125.474 125.474 122.555 2.919 RESID 48 (L): HA 4.403 4.403 5.106 -0.703 RESID 48 (L): CA 50.489 50.489 54.565 -4.076 RESID 48 (L): CB 41.991 41.991 46.703 -4.712 RESID 48 (L): H 8.715 8.715 8.663 0.052 RESID 49 (I): N 127.246 127.246 122.700 4.546 RESID 49 (I): HA 4.145 4.145 4.894 -0.749 RESID 49 (I): CA 58.314 58.314 59.943 -1.629 RESID 49 (I): CB 36.125 36.125 42.130 -6.005 RESID 49 (I): H 9.131 9.131 9.071 0.060 RESID 50 (L): N 128.685 128.685 125.203 3.482 RESID 50 (L): HA 4.417 4.417 5.216 -0.799 RESID 50 (L): CA 50.414 50.414 53.793 -3.379 RESID 50 (L): CB 36.390 36.390 44.044 -7.654 RESID 50 (L): H 8.553 8.553 8.190 0.363 RESID 51 (T): N 109.751 109.751 113.781 -4.030 RESID 51 (T): HA 3.935 3.935 4.436 -0.501 RESID 51 (T): CA 60.194 60.194 62.177 -1.983 RESID 51 (T): CB 66.107 66.107 68.743 -2.636 RESID 51 (T): H 6.964 6.964 8.681 -1.717 RESID 52 (G): N 108.656 108.656 109.812 -1.156 RESID 52 (G): CA 42.432 42.432 44.019 -1.587 RESID 52 (G): H 8.409 8.409 7.687 0.722 RESID 53 (E): N 119.733 119.733 118.703 1.030 RESID 53 (E): HA 4.061 4.061 4.574 -0.513 RESID 53 (E): CA 54.296 54.296 55.956 -1.660 RESID 53 (E): CB 27.425 27.425 30.720 -3.295 RESID 53 (E): H 8.741 8.741 8.768 -0.027 RESID 54 (D): N 118.231 118.231 117.725 0.506 RESID 54 (D): HA 5.035 5.035 5.088 -0.053 RESID 54 (D): CA 46.882 46.882 52.055 -5.173 RESID 54 (D): CB 39.822 39.822 43.978 -4.156 RESID 54 (D): H 8.309 8.309 8.240 0.069 RESID 55 (P): HA 3.920 3.920 3.831 0.089 RESID 55 (P): CA 61.140 61.140 64.227 -3.087 RESID 55 (P): CB 30.606 30.606 31.953 -1.347 RESID 56 (S): N 108.966 108.966 115.745 -6.779 RESID 56 (S): HA 4.494 4.494 4.334 0.160 RESID 56 (S): CA 57.752 57.752 60.519 -2.767 RESID 56 (S): CB 60.574 60.574 62.508 -1.934 RESID 56 (S): H 7.998 7.998 8.834 -0.836 RESID 57 (A): N 123.346 123.346 122.150 1.196 RESID 57 (A): HA 4.197 4.197 4.259 -0.062 RESID 57 (A): CA 49.452 49.452 53.233 -3.781 RESID 57 (A): CB 17.341 17.341 19.606 -2.265 RESID 57 (A): H 7.770 7.770 7.599 0.171 RESID 58 (Y): N 118.640 118.640 117.040 1.600 RESID 58 (Y): HA 4.844 4.844 4.741 0.103 RESID 58 (Y): CA 54.841 54.841 57.838 -2.997 RESID 58 (Y): CB 39.626 39.626 42.612 -2.986 RESID 58 (Y): H 7.878 7.878 7.638 0.240 RESID 59 (S): N 118.841 118.841 114.881 3.960 RESID 59 (S): HA 4.584 4.584 4.810 -0.226 RESID 59 (S): CA 54.332 54.332 57.815 -3.483 RESID 59 (S): CB 62.866 62.866 66.666 -3.800 RESID 59 (S): H 9.289 9.289 8.825 0.464 RESID 60 (A): N 125.034 125.034 124.021 1.013 RESID 60 (A): HA 4.726 4.726 5.001 -0.275 RESID 60 (A): CB 20.233 20.233 21.639 -1.406 RESID 60 (A): H 7.473 7.473 8.036 -0.563 RESID 61 (G): N 109.267 109.267 107.790 1.477 RESID 61 (G): CA 41.504 41.504 44.342 -2.838 RESID 61 (G): H 9.368 9.368 8.597 0.771 RESID 62 (D): N 121.898 121.898 118.451 3.447 RESID 62 (D): HA 4.673 4.673 4.583 0.090 RESID 62 (D): CB 38.468 38.468 41.153 -2.685 RESID 62 (D): H 9.236 9.236 8.615 0.621 RESID 63 (G): N 111.438 111.438 105.049 6.389 RESID 63 (G): CA 43.099 43.099 43.991 -0.892 RESID 63 (G): H 8.774 8.774 7.655 1.119 RESID 64 (L): N 125.900 125.900 123.966 1.934 RESID 64 (L): HA 4.169 4.169 4.258 -0.089 RESID 64 (L): CA 56.103 56.103 57.102 -0.999 RESID 64 (L): CB 40.431 40.431 42.434 -2.002 RESID 64 (L): H 7.483 7.483 8.020 -0.537 RESID 65 (R): N 111.696 111.696 112.110 -0.414 RESID 65 (R): HA 4.057 4.057 4.681 -0.624 RESID 65 (R): CA 51.787 51.787 54.227 -2.440 RESID 65 (R): CB 26.474 26.474 29.420 -2.946 RESID 65 (R): H 8.071 8.071 7.842 0.229 RESID 66 (D): N 120.559 120.559 123.506 -2.947 RESID 66 (D): HA 4.121 4.121 4.372 -0.251 RESID 66 (D): CA 53.462 53.462 57.015 -3.553 RESID 66 (D): CB 37.557 37.557 41.628 -4.071 RESID 66 (D): H 7.293 7.293 7.705 -0.412 RESID 67 (G): N 110.131 110.131 112.121 -1.990 RESID 67 (G): CA 43.985 43.985 45.640 -1.655 RESID 67 (G): H 8.695 8.695 8.691 0.004 RESID 68 (A): N 123.462 123.462 121.381 2.081 RESID 68 (A): HA 4.385 4.385 4.740 -0.355 RESID 68 (A): CA 49.065 49.065 51.049 -1.984 RESID 68 (A): CB 19.402 19.402 22.421 -3.019 RESID 68 (A): H 8.058 8.058 7.854 0.204 RESID 69 (D): N 116.343 116.343 117.202 -0.859 RESID 69 (D): HA 4.524 4.524 4.648 -0.124 RESID 69 (D): CA 51.240 51.240 53.993 -2.753 RESID 69 (D): CB 39.076 39.076 42.080 -3.004 RESID 69 (D): H 8.721 8.721 8.698 0.023 RESID 70 (F): N 113.658 113.658 119.315 -5.657 RESID 70 (F): HA 4.648 4.648 4.973 -0.325 RESID 70 (F): CA 52.114 52.114 55.657 -3.543 RESID 70 (F): CB 38.375 38.375 40.796 -2.421 RESID 70 (F): H 5.865 5.865 7.228 -1.363 RESID 71 (L): N 119.766 119.766 120.482 -0.716 RESID 71 (L): HA 4.915 4.915 4.799 0.116 RESID 71 (L): CA 50.797 50.797 53.580 -2.783 RESID 71 (L): CB 41.482 41.482 46.291 -4.809 RESID 71 (L): H 7.964 7.964 8.389 -0.425 RESID 72 (I): N 123.675 123.675 121.213 2.462 RESID 72 (I): HA 4.728 4.728 4.768 -0.040 RESID 72 (I): CB 36.921 36.921 40.145 -3.224 RESID 72 (I): H 9.073 9.073 9.131 -0.058 RESID 73 (C): N 125.409 125.409 127.894 -2.485 RESID 73 (C): HA 5.534 5.534 5.056 0.478 RESID 73 (C): CA 54.056 54.056 58.017 -3.961 RESID 73 (C): CB 27.753 27.753 26.405 1.348 RESID 73 (C): H 9.060 9.060 9.156 -0.096 RESID 74 (V): N 114.408 114.408 122.087 -7.679 RESID 74 (V): HA 4.951 4.951 4.673 0.278 RESID 74 (V): CA 54.229 54.229 57.728 -3.499 RESID 74 (V): CB 29.675 29.675 33.382 -3.707 RESID 74 (V): H 7.938 7.938 8.839 -0.901 RESID 75 (P): HA 4.283 4.283 4.564 -0.281 RESID 75 (P): CA 60.889 60.889 62.345 -1.456 RESID 75 (P): CB 29.499 29.499 32.714 -3.215 RESID 76 (E): N 126.159 126.159 122.279 3.880 RESID 76 (E): HA 3.664 3.664 3.812 -0.148 RESID 76 (E): CA 58.112 58.112 59.824 -1.712 RESID 76 (E): CB 26.894 26.894 28.682 -1.788 RESID 76 (E): H 9.130 9.130 8.862 0.268 RESID 77 (E): N 117.145 117.145 118.751 -1.606 RESID 77 (E): HA 4.100 4.100 4.123 -0.023 RESID 77 (E): CA 55.734 55.734 58.400 -2.666 RESID 77 (E): CB 26.315 26.315 29.384 -3.069 RESID 77 (E): H 9.350 9.350 8.512 0.838 RESID 78 (A): N 120.398 120.398 118.667 1.731 RESID 78 (A): HA 4.699 4.699 4.470 0.229 RESID 78 (A): CB 18.962 18.962 19.252 -0.290 RESID 78 (A): H 8.044 8.044 7.839 0.205 RESID 79 (L): N 122.497 122.497 121.365 1.132 RESID 79 (L): HA 3.710 3.710 3.830 -0.120 RESID 79 (L): CA 56.837 56.837 58.421 -1.584 RESID 79 (L): CB 40.952 40.952 41.960 -1.008 RESID 79 (L): H 7.331 7.331 7.392 -0.061 RESID 80 (D): N 116.432 116.432 117.515 -1.083 RESID 80 (D): HA 4.357 4.357 4.449 -0.092 RESID 80 (D): CA 54.751 54.751 56.970 -2.219 RESID 80 (D): CB 38.534 38.534 40.754 -2.220 RESID 80 (D): H 8.305 8.305 8.465 -0.160 RESID 81 (R): N 119.433 119.433 120.397 -0.964 RESID 81 (R): HA 3.894 3.894 4.023 -0.129 RESID 81 (R): CA 56.473 56.473 59.800 -3.327 RESID 81 (R): CB 27.481 27.481 30.199 -2.718 RESID 81 (R): H 7.638 7.638 8.347 -0.709 RESID 82 (Y): N 116.397 116.397 117.947 -1.550 RESID 82 (Y): HA 3.830 3.830 4.297 -0.467 RESID 82 (Y): CA 61.170 61.170 60.553 0.617 RESID 82 (Y): CB 37.031 37.031 37.910 -0.879 RESID 82 (Y): H 8.198 8.198 8.869 -0.671 RESID 83 (R): N 113.114 113.114 118.150 -5.036 RESID 83 (R): HA 3.728 3.728 4.155 -0.427 RESID 83 (R): CA 58.115 58.115 59.113 -0.998 RESID 83 (R): CB 28.107 28.107 30.328 -2.221 RESID 83 (R): H 8.151 8.151 7.724 0.427 RESID 84 (R): N 111.791 111.791 116.520 -4.729 RESID 84 (R): HA 4.386 4.386 4.412 -0.026 RESID 84 (R): CA 52.335 52.335 55.782 -3.447 RESID 84 (R): CB 27.987 27.987 29.856 -1.869 RESID 84 (R): H 7.571 7.571 7.566 0.005 RESID 85 (D): N 123.157 123.157 121.436 1.721 RESID 85 (D): HA 4.373 4.373 4.649 -0.276 RESID 85 (D): CA 52.852 52.852 54.511 -1.659 RESID 85 (D): CB 42.482 42.482 42.788 -0.305 RESID 85 (D): H 7.200 7.200 7.434 -0.234 RESID 86 (Y): N 123.389 123.389 125.992 -2.603 RESID 86 (Y): HA 4.092 4.092 4.333 -0.241 RESID 86 (Y): CA 58.674 58.674 61.336 -2.662 RESID 86 (Y): CB 35.801 35.801 38.979 -3.178 RESID 86 (Y): H 8.440 8.440 8.976 -0.536 RESID 87 (F): N 117.092 117.092 117.389 -0.297 RESID 87 (F): HA 4.378 4.378 4.651 -0.273 RESID 87 (F): CA 57.433 57.433 59.078 -1.645 RESID 87 (F): CB 37.442 37.442 40.691 -3.249 RESID 87 (F): H 7.931 7.931 8.579 -0.648 RESID 88 (W): N 121.396 121.396 119.514 1.882 RESID 88 (W): HA 3.798 3.798 4.590 -0.792 RESID 88 (W): CA 59.544 59.544 60.003 -0.459 RESID 88 (W): CB 26.293 26.293 29.140 -2.847 RESID 88 (W): H 9.757 9.757 9.052 0.705 RESID 89 (Q): N 117.760 117.760 117.569 0.191 RESID 89 (Q): HA 4.393 4.393 4.031 0.362 RESID 89 (Q): CA 55.882 55.882 58.598 -2.716 RESID 89 (Q): CB 30.198 30.198 28.704 1.494 RESID 89 (Q): H 8.490 8.490 7.744 0.746 RESID 90 (T): N 118.285 118.285 115.215 3.070 RESID 90 (T): HA 3.686 3.686 3.981 -0.295 RESID 90 (T): CA 62.770 62.770 65.513 -2.743 RESID 90 (T): CB 66.664 66.664 68.578 -1.914 RESID 90 (T): H 7.932 7.932 7.738 0.194 RESID 91 (Y): N 118.448 118.448 119.154 -0.706 RESID 91 (Y): HA 4.975 4.975 4.954 0.021 RESID 91 (Y): CA 55.511 55.511 58.581 -3.070 RESID 91 (Y): CB 37.126 37.126 37.574 -0.448 RESID 91 (Y): H 8.009 8.009 8.328 -0.319 RESID 92 (A): N 122.351 122.351 124.135 -1.784 RESID 92 (A): HA 3.843 3.843 4.051 -0.208 RESID 92 (A): CA 54.108 54.108 54.770 -0.662 RESID 92 (A): CB 16.505 16.505 18.086 -1.581 RESID 92 (A): H 7.665 7.665 7.635 0.030 RESID 93 (A): N 117.548 117.548 120.149 -2.601 RESID 93 (A): HA 3.702 3.702 3.803 -0.101 RESID 93 (A): CA 51.371 51.371 53.506 -2.135 RESID 93 (A): CB 14.292 14.292 17.772 -3.480 RESID 93 (A): H 8.275 8.275 7.669 0.606 RESID 94 (W): N 115.303 115.303 114.264 1.039 RESID 94 (W): HA 4.669 4.669 4.950 -0.281 RESID 94 (W): CB 26.912 26.912 30.427 -3.514 RESID 94 (W): H 8.203 8.203 7.645 0.558 RESID 95 (I): N 120.680 120.680 121.827 -1.147 RESID 95 (I): HA 5.325 5.325 4.615 0.710 RESID 95 (I): CA 57.930 57.930 61.019 -3.089 RESID 95 (I): CB 36.508 36.508 37.147 -0.639 RESID 95 (I): H 7.153 7.153 7.623 -0.470 RESID 96 (Q): N 128.223 128.223 127.797 0.426 RESID 96 (Q): HA 4.691 4.691 4.749 -0.058 RESID 96 (Q): CB 28.885 28.885 28.966 -0.081 RESID 96 (Q): H 9.189 9.189 8.872 0.317 RESID 97 (P): HA 4.833 4.833 4.824 0.009 RESID 97 (P): CA 59.122 59.122 62.469 -3.347 RESID 97 (P): CB 29.515 29.515 32.819 -3.304 RESID 98 (M): N 120.815 120.815 118.775 2.040 RESID 98 (M): HA 4.116 4.116 4.490 -0.374 RESID 98 (M): CA 52.944 52.944 55.592 -2.647 RESID 98 (M): CB 30.981 30.981 33.453 -2.472 RESID 98 (M): H 8.551 8.551 8.108 0.443 RESID 99 (E): N 124.677 124.677 120.300 4.377 RESID 99 (E): HA 4.220 4.220 4.587 -0.367 RESID 99 (E): CA 53.952 53.952 55.695 -1.743 RESID 99 (E): CB 27.803 27.803 30.880 -3.077 RESID 99 (E): H 8.532 8.532 8.333 0.199 N HA C CA CB H RESID 3 (H): ----- 0.009 ----- -3.538 -5.281 ----- RESID 4 (E): -3.063 -0.102 ----- -1.001 -1.044 -0.142 RESID 5 (G): 1.209 ----- ----- -3.419 ----- 0.336 RESID 6 (E): 1.116 -0.243 ----- -1.649 -3.897 -0.006 RESID 7 (P): ----- 0.013 ----- -2.497 -1.794 ----- RESID 8 (V): -0.127 -0.009 ----- -1.161 -3.508 0.820 RESID 9 (V): 3.193 -0.620 ----- -0.425 -3.477 -0.229 RESID 10 (G): -2.028 ----- ----- -3.145 ----- 0.381 RESID 11 (M): 0.265 ----- ----- -4.422 -0.844 -0.202 RESID 12 (D): 0.252 0.201 ----- ----- -0.350 -0.165 RESID 13 (K): 2.619 0.196 ----- -5.418 -0.015 0.284 RESID 14 (S): 0.360 -0.373 ----- -1.896 -3.504 -0.670 RESID 15 (L): -1.626 -0.618 ----- -2.074 -2.734 -0.749 RESID 16 (F): -2.464 0.090 ----- -4.016 -0.527 -0.451 RESID 17 (A): 1.401 -0.369 ----- -0.566 -1.874 -0.334 RESID 18 (G): 2.616 ----- ----- -1.723 ----- 0.035 RESID 19 (N): 0.040 -0.129 ----- ----- -4.990 0.423 RESID 20 (T): 3.797 -0.317 ----- -1.723 -2.915 -0.188 RESID 21 (V): -1.970 -0.052 ----- -2.293 -1.277 0.616 RESID 22 (I): -2.297 -0.284 ----- -1.406 -0.871 -0.592 RESID 23 (R): -4.758 0.230 ----- -1.802 -0.293 -0.378 RESID 24 (E): -0.540 0.288 ----- -3.242 -3.273 -0.163 RESID 25 (I): -0.618 -0.316 ----- -3.026 -0.811 -0.472 RESID 26 (T): -1.892 0.396 ----- -4.093 -1.948 -0.378 RESID 27 (V): -1.390 -0.230 ----- -1.636 -3.998 0.246 RESID 28 (Q): 10.584 -0.624 ----- ----- -5.115 0.335 RESID 29 (P): ----- 0.262 ----- -1.747 -2.051 ----- RESID 30 (N): -1.425 0.140 ----- -2.328 -2.977 -0.205 RESID 31 (I): -2.497 0.105 ----- -2.856 -1.813 0.608 RESID 32 (G): 4.185 ----- ----- -2.449 ----- 0.331 RESID 33 (L): -2.433 -0.567 ----- -1.362 -1.824 -0.680 RESID 34 (L): -1.343 0.273 ----- -3.068 -2.348 0.121 RESID 35 (Y): -0.707 -0.191 ----- -2.155 -2.323 -1.537 RESID 36 (D): -2.169 -0.664 ----- -1.581 -2.509 -0.038 RESID 37 (G): -5.653 ----- ----- -0.449 ----- -0.192 RESID 38 (M): -0.429 -0.178 ----- -1.905 -2.692 0.982 RESID 39 (F): 3.689 0.119 ----- -2.595 -1.647 0.721 RESID 40 (S): -3.851 -0.289 ----- -3.119 -1.166 -0.266 RESID 41 (G): -0.391 ----- ----- -2.216 ----- 0.494 RESID 42 (C): -3.960 -0.181 ----- ----- -1.276 -0.543 RESID 43 (T): -1.451 -0.309 ----- -3.090 -2.746 -0.880 RESID 44 (A): 0.093 -0.079 ----- -2.694 -2.258 0.614 RESID 45 (L): 1.377 -0.596 ----- -1.188 -2.314 -0.623 RESID 46 (E): 5.596 -0.044 ----- -2.003 -1.951 0.699 RESID 47 (K): -2.246 0.348 ----- -2.880 -1.187 -0.384 RESID 48 (L): 2.919 -0.703 ----- -4.076 -4.712 0.052 RESID 49 (I): 4.546 -0.749 ----- -1.629 -6.005 0.060 RESID 50 (L): 3.482 -0.799 ----- -3.379 -7.654 0.363 RESID 51 (T): -4.030 -0.501 ----- -1.983 -2.636 -1.717 RESID 52 (G): -1.156 ----- ----- -1.587 ----- 0.722 RESID 53 (E): 1.030 -0.513 ----- -1.660 -3.295 -0.027 RESID 54 (D): 0.506 -0.053 ----- -5.173 -4.156 0.069 RESID 55 (P): ----- 0.089 ----- -3.087 -1.347 ----- RESID 56 (S): -6.779 0.160 ----- -2.767 -1.934 -0.836 RESID 57 (A): 1.196 -0.062 ----- -3.781 -2.265 0.171 RESID 58 (Y): 1.600 0.103 ----- -2.997 -2.986 0.240 RESID 59 (S): 3.960 -0.226 ----- -3.483 -3.800 0.464 RESID 60 (A): 1.013 -0.275 ----- ----- -1.406 -0.563 RESID 61 (G): 1.477 ----- ----- -2.838 ----- 0.771 RESID 62 (D): 3.447 0.090 ----- ----- -2.685 0.621 RESID 63 (G): 6.389 ----- ----- -0.892 ----- 1.119 RESID 64 (L): 1.934 -0.089 ----- -0.999 -2.002 -0.537 RESID 65 (R): -0.414 -0.624 ----- -2.440 -2.946 0.229 RESID 66 (D): -2.947 -0.251 ----- -3.553 -4.071 -0.412 RESID 67 (G): -1.990 ----- ----- -1.655 ----- 0.004 RESID 68 (A): 2.081 -0.355 ----- -1.984 -3.019 0.204 RESID 69 (D): -0.859 -0.124 ----- -2.753 -3.004 0.023 RESID 70 (F): -5.657 -0.325 ----- -3.543 -2.421 -1.363 RESID 71 (L): -0.716 0.116 ----- -2.783 -4.809 -0.425 RESID 72 (I): 2.462 -0.040 ----- ----- -3.224 -0.058 RESID 73 (C): -2.485 0.478 ----- -3.961 1.348 -0.096 RESID 74 (V): -7.679 0.278 ----- -3.499 -3.707 -0.901 RESID 75 (P): ----- -0.281 ----- -1.456 -3.215 ----- RESID 76 (E): 3.880 -0.148 ----- -1.712 -1.788 0.268 RESID 77 (E): -1.606 -0.023 ----- -2.666 -3.069 0.838 RESID 78 (A): 1.731 0.229 ----- ----- -0.290 0.205 RESID 79 (L): 1.132 -0.120 ----- -1.584 -1.008 -0.061 RESID 80 (D): -1.083 -0.092 ----- -2.219 -2.220 -0.160 RESID 81 (R): -0.964 -0.129 ----- -3.327 -2.718 -0.709 RESID 82 (Y): -1.550 -0.467 ----- 0.617 -0.879 -0.671 RESID 83 (R): -5.036 -0.427 ----- -0.998 -2.221 0.427 RESID 84 (R): -4.729 -0.026 ----- -3.447 -1.869 0.005 RESID 85 (D): 1.721 -0.276 ----- -1.659 -0.305 -0.234 RESID 86 (Y): -2.603 -0.241 ----- -2.662 -3.178 -0.536 RESID 87 (F): -0.297 -0.273 ----- -1.645 -3.249 -0.648 RESID 88 (W): 1.882 -0.792 ----- -0.459 -2.847 0.705 RESID 89 (Q): 0.191 0.362 ----- -2.716 1.494 0.746 RESID 90 (T): 3.070 -0.295 ----- -2.743 -1.914 0.194 RESID 91 (Y): -0.706 0.021 ----- -3.070 -0.448 -0.319 RESID 92 (A): -1.784 -0.208 ----- -0.662 -1.581 0.030 RESID 93 (A): -2.601 -0.101 ----- -2.135 -3.480 0.606 RESID 94 (W): 1.039 -0.281 ----- ----- -3.514 0.558 RESID 95 (I): -1.147 0.710 ----- -3.089 -0.639 -0.470 RESID 96 (Q): 0.426 -0.058 ----- ----- -0.081 0.317 RESID 97 (P): ----- 0.009 ----- -3.347 -3.304 ----- RESID 98 (M): 2.040 -0.374 ----- -2.647 -2.472 0.443 RESID 99 (E): 4.377 -0.367 ----- -1.743 -3.077 0.199 DATA CS_STAT_INFO N RMS: 2.986 ppm Count: 91 Average Difference: 0.090 +/- 3.001 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 87 Average Difference: 0.149 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.618 ppm Count: 88 Average Difference: 2.386 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 2.840 ppm Count: 88 Average Difference: 2.409 +/- 1.513 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 91 Average Difference: 0.028 +/- 0.553 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.617 -0.244 RESID 2 (S): CA 55.756 55.756 57.752 -1.996 RESID 2 (S): CB 61.143 61.143 64.470 -3.327 RESID 3 (H): HA 4.613 4.613 4.386 0.227 RESID 3 (H): CA 52.991 52.991 56.788 -3.797 RESID 3 (H): CB 26.607 26.607 28.896 -2.289 RESID 4 (E): N 122.124 122.124 119.563 2.561 RESID 4 (E): HA 4.171 4.171 4.556 -0.385 RESID 4 (E): CA 54.441 54.441 55.929 -1.488 RESID 4 (E): CB 27.585 27.585 32.238 -4.653 RESID 4 (E): H 8.415 8.415 8.298 0.117 RESID 5 (G): N 110.434 110.434 111.061 -0.627 RESID 5 (G): CA 42.610 42.610 44.880 -2.270 RESID 5 (G): H 8.488 8.488 8.437 0.051 RESID 6 (E): N 121.376 121.376 122.260 -0.884 RESID 6 (E): HA 4.560 4.560 4.507 0.053 RESID 6 (E): CA 51.629 51.629 52.397 -0.768 RESID 6 (E): CB 26.998 26.998 30.803 -3.805 RESID 6 (E): H 7.954 7.954 8.133 -0.179 RESID 7 (P): HA 4.464 4.464 4.392 0.072 RESID 7 (P): CA 60.517 60.517 62.110 -1.593 RESID 7 (P): CB 29.486 29.486 30.575 -1.089 RESID 8 (V): N 120.493 120.493 119.969 0.524 RESID 8 (V): HA 4.387 4.387 4.292 0.095 RESID 8 (V): CA 58.483 58.483 60.506 -2.023 RESID 8 (V): CB 31.177 31.177 36.108 -4.931 RESID 8 (V): H 8.177 8.177 7.820 0.357 RESID 9 (V): N 124.516 124.516 125.841 -1.325 RESID 9 (V): HA 4.024 4.024 4.371 -0.347 RESID 9 (V): CA 60.336 60.336 63.519 -3.183 RESID 9 (V): CB 29.995 29.995 30.937 -0.942 RESID 9 (V): H 8.246 8.246 9.092 -0.846 RESID 10 (G): N 114.968 114.968 115.659 -0.691 RESID 10 (G): CA 42.318 42.318 44.750 -2.432 RESID 10 (G): H 8.595 8.595 7.989 0.606 RESID 11 (M): N 120.532 120.532 121.520 -0.988 RESID 11 (M): CA 53.802 53.802 57.129 -3.327 RESID 11 (M): CB 30.698 30.698 32.391 -1.693 RESID 11 (M): H 8.320 8.320 9.003 -0.683 RESID 12 (D): N 120.515 120.515 120.407 0.108 RESID 12 (D): HA 4.637 4.637 4.906 -0.269 RESID 12 (D): CB 38.090 38.090 41.182 -3.092 RESID 12 (D): H 8.261 8.261 7.875 0.386 RESID 13 (K): N 123.685 123.685 125.619 -1.934 RESID 13 (K): HA 4.623 4.623 4.647 -0.024 RESID 13 (K): CA 50.898 50.898 56.042 -5.144 RESID 13 (K): CB 30.003 30.003 29.977 0.026 RESID 13 (K): H 8.579 8.579 8.782 -0.203 RESID 14 (S): N 115.048 115.048 113.590 1.458 RESID 14 (S): HA 4.447 4.447 4.901 -0.454 RESID 14 (S): CA 56.917 56.917 58.546 -1.629 RESID 14 (S): CB 61.536 61.536 65.850 -4.314 RESID 14 (S): H 8.507 8.507 8.531 -0.024 RESID 15 (L): N 119.294 119.294 121.082 -1.788 RESID 15 (L): HA 3.989 3.989 4.855 -0.866 RESID 15 (L): CA 53.219 53.219 54.809 -1.590 RESID 15 (L): CB 39.813 39.813 40.359 -0.547 RESID 15 (L): H 6.908 6.908 7.433 -0.525 RESID 16 (F): N 117.103 117.103 122.548 -5.445 RESID 16 (F): HA 4.397 4.397 4.703 -0.306 RESID 16 (F): CA 56.719 56.719 58.928 -2.209 RESID 16 (F): CB 37.917 37.917 41.063 -3.146 RESID 16 (F): H 7.658 7.658 8.243 -0.585 RESID 17 (A): N 120.694 120.694 123.193 -2.499 RESID 17 (A): HA 3.964 3.964 4.489 -0.525 RESID 17 (A): CA 51.840 51.840 52.868 -1.028 RESID 17 (A): CB 15.004 15.004 17.417 -2.413 RESID 17 (A): H 7.514 7.514 8.467 -0.953 RESID 18 (G): N 110.007 110.007 112.068 -2.061 RESID 18 (G): CA 43.150 43.150 45.311 -2.161 RESID 18 (G): H 8.204 8.204 8.207 -0.003 RESID 19 (N): N 119.323 119.323 120.714 -1.391 RESID 19 (N): HA 4.733 4.733 5.044 -0.311 RESID 19 (N): CB 36.020 36.020 40.628 -4.608 RESID 19 (N): H 8.124 8.124 7.933 0.191 RESID 20 (T): N 116.844 116.844 115.291 1.553 RESID 20 (T): HA 4.243 4.243 4.466 -0.223 RESID 20 (T): CA 60.224 60.224 63.028 -2.804 RESID 20 (T): CB 66.167 66.167 69.243 -3.076 RESID 20 (T): H 8.400 8.400 8.421 -0.021 RESID 21 (V): N 117.661 117.661 120.410 -2.749 RESID 21 (V): HA 4.161 4.161 4.344 -0.183 RESID 21 (V): CA 59.739 59.739 61.554 -1.815 RESID 21 (V): CB 31.224 31.224 32.614 -1.390 RESID 21 (V): H 8.412 8.412 7.538 0.874 RESID 22 (I): N 120.465 120.465 122.584 -2.119 RESID 22 (I): HA 3.873 3.873 4.301 -0.428 RESID 22 (I): CA 59.860 59.860 60.397 -0.537 RESID 22 (I): CB 37.052 37.052 37.127 -0.075 RESID 22 (I): H 7.300 7.300 8.028 -0.728 RESID 23 (R): N 122.168 122.168 126.214 -4.046 RESID 23 (R): HA 4.940 4.940 4.296 0.644 RESID 23 (R): CA 54.175 54.175 58.306 -4.131 RESID 23 (R): CB 30.921 30.921 30.910 0.011 RESID 23 (R): H 8.328 8.328 8.050 0.278 RESID 24 (E): N 117.968 117.968 117.022 0.946 RESID 24 (E): HA 5.100 5.100 4.661 0.439 RESID 24 (E): CA 51.948 51.948 55.365 -3.417 RESID 24 (E): CB 30.737 30.737 32.286 -1.549 RESID 24 (E): H 7.474 7.474 7.744 -0.270 RESID 25 (I): N 121.135 121.135 125.907 -4.772 RESID 25 (I): HA 4.205 4.205 4.390 -0.185 RESID 25 (I): CA 57.149 57.149 59.232 -2.083 RESID 25 (I): CB 39.882 39.882 40.728 -0.846 RESID 25 (I): H 7.591 7.591 8.372 -0.781 RESID 26 (T): N 122.935 122.935 122.599 0.336 RESID 26 (T): HA 4.999 4.999 4.806 0.193 RESID 26 (T): CA 59.185 59.185 61.271 -2.086 RESID 26 (T): CB 67.259 67.259 70.293 -3.034 RESID 26 (T): H 8.243 8.243 8.574 -0.331 RESID 27 (V): N 124.220 124.220 125.342 -1.122 RESID 27 (V): HA 4.421 4.421 4.481 -0.060 RESID 27 (V): CA 58.144 58.144 61.114 -2.970 RESID 27 (V): CB 30.727 30.727 34.226 -3.499 RESID 27 (V): H 9.216 9.216 8.515 0.701 RESID 28 (Q): N 129.280 129.280 126.824 2.456 RESID 28 (Q): HA 4.702 4.702 4.691 0.011 RESID 28 (Q): CB 25.480 25.480 27.967 -2.487 RESID 28 (Q): H 8.782 8.782 8.686 0.096 RESID 29 (P): HA 3.457 3.457 3.303 0.154 RESID 29 (P): CA 60.712 60.712 62.107 -1.395 RESID 29 (P): CB 30.122 30.122 32.190 -2.068 RESID 30 (N): N 113.396 113.396 115.026 -1.630 RESID 30 (N): HA 4.329 4.329 4.235 0.094 RESID 30 (N): CA 51.999 51.999 54.743 -2.744 RESID 30 (N): CB 34.627 34.627 37.115 -2.488 RESID 30 (N): H 8.199 8.199 8.476 -0.277 RESID 31 (I): N 115.907 115.907 117.810 -1.903 RESID 31 (I): HA 4.395 4.395 4.390 0.005 RESID 31 (I): CA 57.434 57.434 59.956 -2.522 RESID 31 (I): CB 36.859 36.859 38.462 -1.603 RESID 31 (I): H 8.201 8.201 8.037 0.164 RESID 32 (G): N 111.217 111.217 105.978 5.239 RESID 32 (G): CA 41.729 41.729 44.281 -2.552 RESID 32 (G): H 7.998 7.998 7.539 0.459 RESID 33 (L): N 120.007 120.007 121.052 -1.045 RESID 33 (L): HA 3.880 3.880 4.523 -0.643 RESID 33 (L): CA 53.595 53.595 54.481 -0.886 RESID 33 (L): CB 40.528 40.528 42.787 -2.259 RESID 33 (L): H 7.820 7.820 8.463 -0.643 RESID 34 (L): N 128.106 128.106 130.101 -1.995 RESID 34 (L): HA 4.485 4.485 4.141 0.344 RESID 34 (L): CA 51.078 51.078 53.924 -2.846 RESID 34 (L): CB 37.447 37.447 40.122 -2.675 RESID 34 (L): H 8.551 8.551 8.729 -0.178 RESID 35 (Y): N 121.473 121.473 120.963 0.510 RESID 35 (Y): HA 4.240 4.240 4.426 -0.186 RESID 35 (Y): CA 53.814 53.814 55.538 -1.724 RESID 35 (Y): CB 36.868 36.868 38.699 -1.831 RESID 35 (Y): H 6.363 6.363 7.611 -1.248 RESID 36 (D): N 119.590 119.590 119.725 -0.135 RESID 36 (D): HA 3.980 3.980 4.595 -0.615 RESID 36 (D): CA 52.760 52.760 54.295 -1.535 RESID 36 (D): CB 37.119 37.119 40.493 -3.374 RESID 36 (D): H 8.573 8.573 8.443 0.130 RESID 37 (G): N 108.636 108.636 113.237 -4.601 RESID 37 (G): CA 44.335 44.335 45.282 -0.947 RESID 37 (G): H 7.903 7.903 8.922 -1.019 RESID 38 (M): N 120.339 120.339 119.145 1.194 RESID 38 (M): HA 3.631 3.631 3.571 0.060 RESID 38 (M): CA 56.101 56.101 58.367 -2.266 RESID 38 (M): CB 29.166 29.166 31.774 -2.608 RESID 38 (M): H 7.873 7.873 7.248 0.625 RESID 39 (F): N 115.430 115.430 111.767 3.663 RESID 39 (F): HA 4.908 4.908 4.895 0.013 RESID 39 (F): CA 52.898 52.898 55.206 -2.308 RESID 39 (F): CB 36.647 36.647 38.155 -1.508 RESID 39 (F): H 8.504 8.504 7.312 1.192 RESID 40 (S): N 113.647 113.647 116.780 -3.133 RESID 40 (S): HA 4.238 4.238 4.323 -0.085 RESID 40 (S): CA 56.954 56.954 60.702 -3.748 RESID 40 (S): CB 60.458 60.458 63.408 -2.950 RESID 40 (S): H 7.264 7.264 7.426 -0.162 RESID 41 (G): N 115.225 115.225 114.467 0.758 RESID 41 (G): CA 42.941 42.941 45.354 -2.413 RESID 41 (G): H 9.110 9.110 8.410 0.700 RESID 42 (C): N 120.385 120.385 121.909 -1.524 RESID 42 (C): HA 4.761 4.761 4.496 0.265 RESID 42 (C): CB 23.867 23.867 25.282 -1.415 RESID 42 (C): H 7.929 7.929 7.938 -0.009 RESID 43 (T): N 113.920 113.920 116.259 -2.339 RESID 43 (T): HA 3.863 3.863 4.257 -0.394 RESID 43 (T): CA 61.663 61.663 63.294 -1.631 RESID 43 (T): CB 66.027 66.027 68.994 -2.967 RESID 43 (T): H 7.495 7.495 8.168 -0.673 RESID 44 (A): N 123.479 123.479 124.321 -0.842 RESID 44 (A): HA 4.477 4.477 4.532 -0.055 RESID 44 (A): CA 48.198 48.198 51.083 -2.885 RESID 44 (A): CB 17.096 17.096 19.318 -2.222 RESID 44 (A): H 8.551 8.551 7.746 0.805 RESID 45 (L): N 121.070 121.070 122.458 -1.388 RESID 45 (L): HA 3.981 3.981 4.919 -0.938 RESID 45 (L): CA 53.838 53.838 54.857 -1.019 RESID 45 (L): CB 40.243 40.243 44.226 -3.983 RESID 45 (L): H 6.819 6.819 7.788 -0.969 RESID 46 (E): N 128.627 128.627 124.865 3.762 RESID 46 (E): HA 4.511 4.511 4.750 -0.239 RESID 46 (E): CA 54.357 54.357 55.737 -1.381 RESID 46 (E): CB 29.883 29.883 31.075 -1.192 RESID 46 (E): H 9.401 9.401 8.179 1.222 RESID 47 (K): N 116.297 116.297 118.644 -2.347 RESID 47 (K): HA 5.128 5.128 4.672 0.456 RESID 47 (K): CA 52.808 52.808 55.218 -2.410 RESID 47 (K): CB 35.325 35.325 36.834 -1.509 RESID 47 (K): H 7.171 7.171 7.421 -0.250 RESID 48 (L): N 125.474 125.474 122.527 2.947 RESID 48 (L): HA 4.403 4.403 5.084 -0.681 RESID 48 (L): CA 50.489 50.489 52.941 -2.452 RESID 48 (L): CB 41.991 41.991 46.348 -4.357 RESID 48 (L): H 8.715 8.715 8.456 0.259 RESID 49 (I): N 127.246 127.246 121.503 5.743 RESID 49 (I): HA 4.145 4.145 4.799 -0.654 RESID 49 (I): CA 58.314 58.314 60.193 -1.879 RESID 49 (I): CB 36.125 36.125 42.285 -6.160 RESID 49 (I): H 9.131 9.131 8.503 0.628 RESID 50 (L): N 128.685 128.685 124.385 4.300 RESID 50 (L): HA 4.417 4.417 5.120 -0.703 RESID 50 (L): CA 50.414 50.414 53.675 -3.261 RESID 50 (L): CB 36.390 36.390 43.826 -7.436 RESID 50 (L): H 8.553 8.553 8.624 -0.071 RESID 51 (T): N 109.751 109.751 120.483 -10.732 RESID 51 (T): HA 3.935 3.935 4.524 -0.589 RESID 51 (T): CA 60.194 60.194 60.723 -0.529 RESID 51 (T): CB 66.107 66.107 67.592 -1.485 RESID 51 (T): H 6.964 6.964 8.342 -1.378 RESID 52 (G): N 108.656 108.656 109.396 -0.740 RESID 52 (G): CA 42.432 42.432 44.641 -2.209 RESID 52 (G): H 8.409 8.409 7.497 0.912 RESID 53 (E): N 119.733 119.733 117.906 1.827 RESID 53 (E): HA 4.061 4.061 4.519 -0.458 RESID 53 (E): CA 54.296 54.296 56.199 -1.903 RESID 53 (E): CB 27.425 27.425 31.540 -4.114 RESID 53 (E): H 8.741 8.741 8.471 0.270 RESID 54 (D): N 118.231 118.231 118.733 -0.502 RESID 54 (D): HA 5.035 5.035 4.938 0.097 RESID 54 (D): CA 46.882 46.882 51.181 -4.300 RESID 54 (D): CB 39.822 39.822 43.103 -3.281 RESID 54 (D): H 8.309 8.309 7.707 0.602 RESID 55 (P): HA 3.920 3.920 4.288 -0.368 RESID 55 (P): CA 61.140 61.140 64.424 -3.284 RESID 55 (P): CB 30.606 30.606 32.470 -1.864 RESID 56 (S): N 108.966 108.966 114.892 -5.926 RESID 56 (S): HA 4.494 4.494 4.490 0.004 RESID 56 (S): CA 57.752 57.752 60.780 -3.028 RESID 56 (S): CB 60.574 60.574 63.068 -2.494 RESID 56 (S): H 7.998 7.998 8.555 -0.557 RESID 57 (A): N 123.346 123.346 122.035 1.311 RESID 57 (A): HA 4.197 4.197 4.355 -0.158 RESID 57 (A): CA 49.452 49.452 52.789 -3.337 RESID 57 (A): CB 17.341 17.341 19.046 -1.705 RESID 57 (A): H 7.770 7.770 7.410 0.360 RESID 58 (Y): N 118.640 118.640 115.918 2.722 RESID 58 (Y): HA 4.844 4.844 4.750 0.094 RESID 58 (Y): CA 54.841 54.841 57.939 -3.098 RESID 58 (Y): CB 39.626 39.626 42.748 -3.122 RESID 58 (Y): H 7.878 7.878 7.420 0.458 RESID 59 (S): N 118.841 118.841 114.528 4.313 RESID 59 (S): HA 4.584 4.584 5.055 -0.471 RESID 59 (S): CA 54.332 54.332 57.348 -3.016 RESID 59 (S): CB 62.866 62.866 66.604 -3.738 RESID 59 (S): H 9.289 9.289 8.843 0.446 RESID 60 (A): N 125.034 125.034 122.292 2.742 RESID 60 (A): HA 4.726 4.726 5.009 -0.283 RESID 60 (A): CB 20.233 20.233 21.633 -1.400 RESID 60 (A): H 7.473 7.473 8.420 -0.947 RESID 61 (G): N 109.267 109.267 107.480 1.787 RESID 61 (G): CA 41.504 41.504 44.298 -2.794 RESID 61 (G): H 9.368 9.368 8.210 1.158 RESID 62 (D): N 121.898 121.898 120.879 1.019 RESID 62 (D): HA 4.673 4.673 4.525 0.148 RESID 62 (D): CB 38.468 38.468 41.158 -2.691 RESID 62 (D): H 9.236 9.236 8.629 0.607 RESID 63 (G): N 111.438 111.438 104.823 6.615 RESID 63 (G): CA 43.099 43.099 44.443 -1.344 RESID 63 (G): H 8.774 8.774 7.652 1.122 RESID 64 (L): N 125.900 125.900 125.108 0.792 RESID 64 (L): HA 4.169 4.169 3.975 0.194 RESID 64 (L): CA 56.103 56.103 57.091 -0.988 RESID 64 (L): CB 40.431 40.431 42.260 -1.829 RESID 64 (L): H 7.483 7.483 8.015 -0.532 RESID 65 (R): N 111.696 111.696 113.270 -1.574 RESID 65 (R): HA 4.057 4.057 4.459 -0.402 RESID 65 (R): CA 51.787 51.787 54.416 -2.629 RESID 65 (R): CB 26.474 26.474 28.555 -2.081 RESID 65 (R): H 8.071 8.071 7.848 0.223 RESID 66 (D): N 120.559 120.559 121.371 -0.812 RESID 66 (D): HA 4.121 4.121 4.346 -0.225 RESID 66 (D): CA 53.462 53.462 55.956 -2.494 RESID 66 (D): CB 37.557 37.557 41.568 -4.011 RESID 66 (D): H 7.293 7.293 7.732 -0.439 RESID 67 (G): N 110.131 110.131 112.201 -2.070 RESID 67 (G): CA 43.985 43.985 45.806 -1.821 RESID 67 (G): H 8.695 8.695 8.624 0.071 RESID 68 (A): N 123.462 123.462 122.538 0.924 RESID 68 (A): HA 4.385 4.385 4.694 -0.309 RESID 68 (A): CA 49.065 49.065 51.275 -2.210 RESID 68 (A): CB 19.402 19.402 22.168 -2.766 RESID 68 (A): H 8.058 8.058 7.702 0.356 RESID 69 (D): N 116.343 116.343 117.158 -0.815 RESID 69 (D): HA 4.524 4.524 4.532 -0.008 RESID 69 (D): CA 51.240 51.240 54.162 -2.922 RESID 69 (D): CB 39.076 39.076 42.956 -3.880 RESID 69 (D): H 8.721 8.721 8.683 0.038 RESID 70 (F): N 113.658 113.658 119.998 -6.340 RESID 70 (F): HA 4.648 4.648 4.950 -0.302 RESID 70 (F): CA 52.114 52.114 55.594 -3.480 RESID 70 (F): CB 38.375 38.375 40.617 -2.243 RESID 70 (F): H 5.865 5.865 7.175 -1.310 RESID 71 (L): N 119.766 119.766 120.871 -1.105 RESID 71 (L): HA 4.915 4.915 4.812 0.103 RESID 71 (L): CA 50.797 50.797 53.937 -3.140 RESID 71 (L): CB 41.482 41.482 44.350 -2.868 RESID 71 (L): H 7.964 7.964 8.507 -0.542 RESID 72 (I): N 123.675 123.675 120.590 3.085 RESID 72 (I): HA 4.728 4.728 4.321 0.407 RESID 72 (I): CB 36.921 36.921 38.080 -1.159 RESID 72 (I): H 9.073 9.073 8.730 0.343 RESID 73 (C): N 125.409 125.409 127.777 -2.368 RESID 73 (C): HA 5.534 5.534 4.983 0.551 RESID 73 (C): CA 54.056 54.056 58.983 -4.928 RESID 73 (C): CB 27.753 27.753 27.392 0.361 RESID 73 (C): H 9.060 9.060 8.850 0.210 RESID 74 (V): N 114.408 114.408 117.393 -2.985 RESID 74 (V): HA 4.951 4.951 4.895 0.056 RESID 74 (V): CA 54.229 54.229 57.693 -3.464 RESID 74 (V): CB 29.675 29.675 34.928 -5.253 RESID 74 (V): H 7.938 7.938 8.955 -1.017 RESID 75 (P): HA 4.283 4.283 4.575 -0.292 RESID 75 (P): CA 60.889 60.889 62.244 -1.355 RESID 75 (P): CB 29.499 29.499 32.547 -3.047 RESID 76 (E): N 126.159 126.159 120.335 5.824 RESID 76 (E): HA 3.664 3.664 3.956 -0.292 RESID 76 (E): CA 58.112 58.112 59.371 -1.259 RESID 76 (E): CB 26.894 26.894 28.993 -2.099 RESID 76 (E): H 9.130 9.130 8.837 0.293 RESID 77 (E): N 117.145 117.145 119.002 -1.857 RESID 77 (E): HA 4.100 4.100 4.155 -0.055 RESID 77 (E): CA 55.734 55.734 58.474 -2.740 RESID 77 (E): CB 26.315 26.315 29.342 -3.027 RESID 77 (E): H 9.350 9.350 8.573 0.777 RESID 78 (A): N 120.398 120.398 120.796 -0.398 RESID 78 (A): HA 4.699 4.699 4.279 0.420 RESID 78 (A): CB 18.962 18.962 18.900 0.062 RESID 78 (A): H 8.044 8.044 7.629 0.415 RESID 79 (L): N 122.497 122.497 120.777 1.720 RESID 79 (L): HA 3.710 3.710 4.208 -0.498 RESID 79 (L): CA 56.837 56.837 58.946 -2.109 RESID 79 (L): CB 40.952 40.952 42.074 -1.122 RESID 79 (L): H 7.331 7.331 7.644 -0.313 RESID 80 (D): N 116.432 116.432 116.965 -0.533 RESID 80 (D): HA 4.357 4.357 4.254 0.103 RESID 80 (D): CA 54.751 54.751 56.907 -2.156 RESID 80 (D): CB 38.534 38.534 40.681 -2.147 RESID 80 (D): H 8.305 8.305 8.263 0.042 RESID 81 (R): N 119.433 119.433 119.987 -0.554 RESID 81 (R): HA 3.894 3.894 4.008 -0.114 RESID 81 (R): CA 56.473 56.473 59.532 -3.059 RESID 81 (R): CB 27.481 27.481 30.345 -2.864 RESID 81 (R): H 7.638 7.638 7.772 -0.134 RESID 82 (Y): N 116.397 116.397 116.513 -0.116 RESID 82 (Y): HA 3.830 3.830 4.300 -0.470 RESID 82 (Y): CA 61.170 61.170 59.855 1.315 RESID 82 (Y): CB 37.031 37.031 37.598 -0.567 RESID 82 (Y): H 8.198 8.198 8.287 -0.089 RESID 83 (R): N 113.114 113.114 119.663 -6.549 RESID 83 (R): HA 3.728 3.728 3.724 0.004 RESID 83 (R): CA 58.115 58.115 59.327 -1.212 RESID 83 (R): CB 28.107 28.107 29.680 -1.573 RESID 83 (R): H 8.151 8.151 6.582 1.569 RESID 84 (R): N 111.791 111.791 116.673 -4.882 RESID 84 (R): HA 4.386 4.386 4.176 0.210 RESID 84 (R): CA 52.335 52.335 56.545 -4.210 RESID 84 (R): CB 27.987 27.987 30.049 -2.062 RESID 84 (R): H 7.571 7.571 7.412 0.159 RESID 85 (D): N 123.157 123.157 117.810 5.347 RESID 85 (D): HA 4.373 4.373 4.665 -0.292 RESID 85 (D): CA 52.852 52.852 54.040 -1.188 RESID 85 (D): CB 42.482 42.482 42.285 0.196 RESID 85 (D): H 7.200 7.200 7.662 -0.462 RESID 86 (Y): N 123.389 123.389 121.283 2.106 RESID 86 (Y): HA 4.092 4.092 4.573 -0.481 RESID 86 (Y): CA 58.674 58.674 60.550 -1.876 RESID 86 (Y): CB 35.801 35.801 39.818 -4.016 RESID 86 (Y): H 8.440 8.440 8.854 -0.414 RESID 87 (F): N 117.092 117.092 119.401 -2.309 RESID 87 (F): HA 4.378 4.378 4.707 -0.329 RESID 87 (F): CA 57.433 57.433 56.142 1.291 RESID 87 (F): CB 37.442 37.442 40.235 -2.793 RESID 87 (F): H 7.931 7.931 8.675 -0.744 RESID 88 (W): N 121.396 121.396 120.183 1.213 RESID 88 (W): HA 3.798 3.798 4.198 -0.400 RESID 88 (W): CA 59.544 59.544 60.454 -0.910 RESID 88 (W): CB 26.293 26.293 28.889 -2.596 RESID 88 (W): H 9.757 9.757 8.952 0.805 RESID 89 (Q): N 117.760 117.760 117.614 0.146 RESID 89 (Q): HA 4.393 4.393 4.003 0.390 RESID 89 (Q): CA 55.882 55.882 58.390 -2.508 RESID 89 (Q): CB 30.198 30.198 27.573 2.625 RESID 89 (Q): H 8.490 8.490 8.143 0.347 RESID 90 (T): N 118.285 118.285 116.468 1.817 RESID 90 (T): HA 3.686 3.686 4.065 -0.379 RESID 90 (T): CA 62.770 62.770 65.087 -2.317 RESID 90 (T): CB 66.664 66.664 68.779 -2.115 RESID 90 (T): H 7.932 7.932 7.805 0.127 RESID 91 (Y): N 118.448 118.448 119.839 -1.391 RESID 91 (Y): HA 4.975 4.975 4.787 0.188 RESID 91 (Y): CA 55.511 55.511 59.809 -4.298 RESID 91 (Y): CB 37.126 37.126 37.543 -0.417 RESID 91 (Y): H 8.009 8.009 8.135 -0.126 RESID 92 (A): N 122.351 122.351 122.518 -0.167 RESID 92 (A): HA 3.843 3.843 4.301 -0.458 RESID 92 (A): CA 54.108 54.108 54.742 -0.634 RESID 92 (A): CB 16.505 16.505 17.789 -1.284 RESID 92 (A): H 7.665 7.665 7.924 -0.259 RESID 93 (A): N 117.548 117.548 120.423 -2.875 RESID 93 (A): HA 3.702 3.702 3.862 -0.160 RESID 93 (A): CA 51.371 51.371 53.688 -2.317 RESID 93 (A): CB 14.292 14.292 17.994 -3.703 RESID 93 (A): H 8.275 8.275 7.547 0.728 RESID 94 (W): N 115.303 115.303 113.428 1.875 RESID 94 (W): HA 4.669 4.669 4.921 -0.252 RESID 94 (W): CB 26.912 26.912 30.643 -3.731 RESID 94 (W): H 8.203 8.203 7.891 0.312 RESID 95 (I): N 120.680 120.680 121.446 -0.766 RESID 95 (I): HA 5.325 5.325 4.399 0.926 RESID 95 (I): CA 57.930 57.930 61.632 -3.702 RESID 95 (I): CB 36.508 36.508 38.035 -1.527 RESID 95 (I): H 7.153 7.153 7.361 -0.208 RESID 96 (Q): N 128.223 128.223 124.907 3.316 RESID 96 (Q): HA 4.691 4.691 4.968 -0.277 RESID 96 (Q): CB 28.885 28.885 29.604 -0.719 RESID 96 (Q): H 9.189 9.189 8.950 0.239 RESID 97 (P): HA 4.833 4.833 4.887 -0.054 RESID 97 (P): CA 59.122 59.122 62.584 -3.462 RESID 97 (P): CB 29.515 29.515 32.653 -3.138 RESID 98 (M): N 120.815 120.815 118.641 2.174 RESID 98 (M): HA 4.116 4.116 4.510 -0.394 RESID 98 (M): CA 52.944 52.944 55.115 -2.171 RESID 98 (M): CB 30.981 30.981 33.360 -2.379 RESID 98 (M): H 8.551 8.551 8.332 0.219 RESID 99 (E): N 124.677 124.677 120.096 4.581 RESID 99 (E): HA 4.220 4.220 4.640 -0.420 RESID 99 (E): CA 53.952 53.952 55.783 -1.831 RESID 99 (E): CB 27.803 27.803 31.860 -4.056 RESID 99 (E): H 8.532 8.532 8.754 -0.222 N HA C CA CB H RESID 3 (H): ----- 0.227 ----- -3.797 -2.289 ----- RESID 4 (E): 2.561 -0.385 ----- -1.488 -4.653 0.117 RESID 5 (G): -0.627 ----- ----- -2.270 ----- 0.051 RESID 6 (E): -0.884 0.053 ----- -0.768 -3.805 -0.179 RESID 7 (P): ----- 0.072 ----- -1.593 -1.089 ----- RESID 8 (V): 0.524 0.095 ----- -2.023 -4.931 0.357 RESID 9 (V): -1.325 -0.347 ----- -3.183 -0.942 -0.846 RESID 10 (G): -0.691 ----- ----- -2.432 ----- 0.606 RESID 11 (M): -0.988 ----- ----- -3.327 -1.693 -0.683 RESID 12 (D): 0.108 -0.269 ----- ----- -3.092 0.386 RESID 13 (K): -1.934 -0.024 ----- -5.144 0.026 -0.203 RESID 14 (S): 1.458 -0.454 ----- -1.629 -4.314 -0.024 RESID 15 (L): -1.788 -0.866 ----- -1.590 -0.547 -0.525 RESID 16 (F): -5.445 -0.306 ----- -2.209 -3.146 -0.585 RESID 17 (A): -2.499 -0.525 ----- -1.028 -2.413 -0.953 RESID 18 (G): -2.061 ----- ----- -2.161 ----- -0.003 RESID 19 (N): -1.391 -0.311 ----- ----- -4.608 0.191 RESID 20 (T): 1.553 -0.223 ----- -2.804 -3.076 -0.021 RESID 21 (V): -2.749 -0.183 ----- -1.815 -1.390 0.874 RESID 22 (I): -2.119 -0.428 ----- -0.537 -0.075 -0.728 RESID 23 (R): -4.046 0.644 ----- -4.131 0.011 0.278 RESID 24 (E): 0.946 0.439 ----- -3.417 -1.549 -0.270 RESID 25 (I): -4.772 -0.185 ----- -2.083 -0.846 -0.781 RESID 26 (T): 0.336 0.193 ----- -2.086 -3.034 -0.331 RESID 27 (V): -1.122 -0.060 ----- -2.970 -3.499 0.701 RESID 28 (Q): 2.456 0.011 ----- ----- -2.487 0.096 RESID 29 (P): ----- 0.154 ----- -1.395 -2.068 ----- RESID 30 (N): -1.630 0.094 ----- -2.744 -2.488 -0.277 RESID 31 (I): -1.903 0.005 ----- -2.522 -1.603 0.164 RESID 32 (G): 5.239 ----- ----- -2.552 ----- 0.459 RESID 33 (L): -1.045 -0.643 ----- -0.886 -2.259 -0.643 RESID 34 (L): -1.995 0.344 ----- -2.846 -2.675 -0.178 RESID 35 (Y): 0.510 -0.186 ----- -1.724 -1.831 -1.248 RESID 36 (D): -0.135 -0.615 ----- -1.535 -3.374 0.130 RESID 37 (G): -4.601 ----- ----- -0.947 ----- -1.019 RESID 38 (M): 1.194 0.060 ----- -2.266 -2.608 0.625 RESID 39 (F): 3.663 0.013 ----- -2.308 -1.508 1.192 RESID 40 (S): -3.133 -0.085 ----- -3.748 -2.950 -0.162 RESID 41 (G): 0.758 ----- ----- -2.413 ----- 0.700 RESID 42 (C): -1.524 0.265 ----- ----- -1.415 -0.009 RESID 43 (T): -2.339 -0.394 ----- -1.631 -2.967 -0.673 RESID 44 (A): -0.842 -0.055 ----- -2.885 -2.222 0.805 RESID 45 (L): -1.388 -0.938 ----- -1.019 -3.983 -0.969 RESID 46 (E): 3.762 -0.239 ----- -1.381 -1.192 1.222 RESID 47 (K): -2.347 0.456 ----- -2.410 -1.509 -0.250 RESID 48 (L): 2.947 -0.681 ----- -2.452 -4.357 0.259 RESID 49 (I): 5.743 -0.654 ----- -1.879 -6.160 0.628 RESID 50 (L): 4.300 -0.703 ----- -3.261 -7.436 -0.071 RESID 51 (T): -10.732 -0.589 ----- -0.529 -1.485 -1.378 RESID 52 (G): -0.740 ----- ----- -2.209 ----- 0.912 RESID 53 (E): 1.827 -0.458 ----- -1.903 -4.114 0.270 RESID 54 (D): -0.502 0.097 ----- -4.300 -3.281 0.602 RESID 55 (P): ----- -0.368 ----- -3.284 -1.864 ----- RESID 56 (S): -5.926 0.004 ----- -3.028 -2.494 -0.557 RESID 57 (A): 1.311 -0.158 ----- -3.337 -1.705 0.360 RESID 58 (Y): 2.722 0.094 ----- -3.098 -3.122 0.458 RESID 59 (S): 4.313 -0.471 ----- -3.016 -3.738 0.446 RESID 60 (A): 2.742 -0.283 ----- ----- -1.400 -0.947 RESID 61 (G): 1.787 ----- ----- -2.794 ----- 1.158 RESID 62 (D): 1.019 0.148 ----- ----- -2.691 0.607 RESID 63 (G): 6.615 ----- ----- -1.344 ----- 1.122 RESID 64 (L): 0.792 0.194 ----- -0.988 -1.829 -0.532 RESID 65 (R): -1.574 -0.402 ----- -2.629 -2.081 0.223 RESID 66 (D): -0.812 -0.225 ----- -2.494 -4.011 -0.439 RESID 67 (G): -2.070 ----- ----- -1.821 ----- 0.071 RESID 68 (A): 0.924 -0.309 ----- -2.210 -2.766 0.356 RESID 69 (D): -0.815 -0.008 ----- -2.922 -3.880 0.038 RESID 70 (F): -6.340 -0.302 ----- -3.480 -2.243 -1.310 RESID 71 (L): -1.105 0.103 ----- -3.140 -2.868 -0.542 RESID 72 (I): 3.085 0.407 ----- ----- -1.159 0.343 RESID 73 (C): -2.368 0.551 ----- -4.928 0.361 0.210 RESID 74 (V): -2.985 0.056 ----- -3.464 -5.253 -1.017 RESID 75 (P): ----- -0.292 ----- -1.355 -3.047 ----- RESID 76 (E): 5.824 -0.292 ----- -1.259 -2.099 0.293 RESID 77 (E): -1.857 -0.055 ----- -2.740 -3.027 0.777 RESID 78 (A): -0.398 0.420 ----- ----- 0.062 0.415 RESID 79 (L): 1.720 -0.498 ----- -2.109 -1.122 -0.313 RESID 80 (D): -0.533 0.103 ----- -2.156 -2.147 0.042 RESID 81 (R): -0.554 -0.114 ----- -3.059 -2.864 -0.134 RESID 82 (Y): -0.116 -0.470 ----- 1.315 -0.567 -0.089 RESID 83 (R): -6.549 0.004 ----- -1.212 -1.573 1.569 RESID 84 (R): -4.882 0.210 ----- -4.210 -2.062 0.159 RESID 85 (D): 5.347 -0.292 ----- -1.188 0.196 -0.462 RESID 86 (Y): 2.106 -0.481 ----- -1.876 -4.016 -0.414 RESID 87 (F): -2.309 -0.329 ----- 1.291 -2.793 -0.744 RESID 88 (W): 1.213 -0.400 ----- -0.910 -2.596 0.805 RESID 89 (Q): 0.146 0.390 ----- -2.508 2.625 0.347 RESID 90 (T): 1.817 -0.379 ----- -2.317 -2.115 0.127 RESID 91 (Y): -1.391 0.188 ----- -4.298 -0.417 -0.126 RESID 92 (A): -0.167 -0.458 ----- -0.634 -1.284 -0.259 RESID 93 (A): -2.875 -0.160 ----- -2.317 -3.703 0.728 RESID 94 (W): 1.875 -0.252 ----- ----- -3.731 0.312 RESID 95 (I): -0.766 0.926 ----- -3.702 -1.527 -0.208 RESID 96 (Q): 3.316 -0.277 ----- ----- -0.719 0.239 RESID 97 (P): ----- -0.054 ----- -3.462 -3.138 ----- RESID 98 (M): 2.174 -0.394 ----- -2.171 -2.379 0.219 RESID 99 (E): 4.581 -0.420 ----- -1.831 -4.056 -0.222 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 91 Average Difference: 0.224 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 87 Average Difference: 0.140 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.547 ppm Count: 88 Average Difference: 2.283 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 2.839 ppm Count: 88 Average Difference: 2.399 +/- 1.527 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 91 Average Difference: -0.019 +/- 0.612 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.628 -0.255 RESID 2 (S): CA 55.756 55.756 57.792 -2.036 RESID 2 (S): CB 61.143 61.143 64.085 -2.942 RESID 3 (H): HA 4.613 4.613 4.867 -0.254 RESID 3 (H): CA 52.991 52.991 55.385 -2.394 RESID 3 (H): CB 26.607 26.607 30.801 -4.194 RESID 4 (E): N 122.124 122.124 120.582 1.542 RESID 4 (E): HA 4.171 4.171 4.407 -0.236 RESID 4 (E): CA 54.441 54.441 56.479 -2.038 RESID 4 (E): CB 27.585 27.585 29.656 -2.071 RESID 4 (E): H 8.415 8.415 8.693 -0.278 RESID 5 (G): N 110.434 110.434 113.094 -2.660 RESID 5 (G): CA 42.610 42.610 44.693 -2.083 RESID 5 (G): H 8.488 8.488 8.326 0.162 RESID 6 (E): N 121.376 121.376 120.433 0.943 RESID 6 (E): HA 4.560 4.560 4.407 0.153 RESID 6 (E): CA 51.629 51.629 54.432 -2.804 RESID 6 (E): CB 26.998 26.998 28.886 -1.887 RESID 6 (E): H 7.954 7.954 8.084 -0.130 RESID 7 (P): HA 4.464 4.464 4.664 -0.200 RESID 7 (P): CA 60.517 60.517 62.493 -1.976 RESID 7 (P): CB 29.486 29.486 30.629 -1.143 RESID 8 (V): N 120.493 120.493 120.124 0.369 RESID 8 (V): HA 4.387 4.387 4.152 0.235 RESID 8 (V): CA 58.483 58.483 60.822 -2.339 RESID 8 (V): CB 31.177 31.177 34.848 -3.671 RESID 8 (V): H 8.177 8.177 7.568 0.609 RESID 9 (V): N 124.516 124.516 123.965 0.551 RESID 9 (V): HA 4.024 4.024 4.221 -0.197 RESID 9 (V): CA 60.336 60.336 62.879 -2.543 RESID 9 (V): CB 29.995 29.995 32.718 -2.723 RESID 9 (V): H 8.246 8.246 8.461 -0.215 RESID 10 (G): N 114.968 114.968 113.388 1.580 RESID 10 (G): CA 42.318 42.318 46.240 -3.922 RESID 10 (G): H 8.595 8.595 8.759 -0.164 RESID 11 (M): N 120.532 120.532 121.019 -0.487 RESID 11 (M): CA 53.802 53.802 55.346 -1.544 RESID 11 (M): CB 30.698 30.698 33.988 -3.290 RESID 11 (M): H 8.320 8.320 8.282 0.038 RESID 12 (D): N 120.515 120.515 120.635 -0.120 RESID 12 (D): HA 4.637 4.637 4.925 -0.288 RESID 12 (D): CB 38.090 38.090 44.053 -5.963 RESID 12 (D): H 8.261 8.261 7.937 0.324 RESID 13 (K): N 123.685 123.685 119.474 4.211 RESID 13 (K): HA 4.623 4.623 4.872 -0.249 RESID 13 (K): CA 50.898 50.898 55.964 -5.066 RESID 13 (K): CB 30.003 30.003 33.289 -3.286 RESID 13 (K): H 8.579 8.579 8.681 -0.102 RESID 14 (S): N 115.048 115.048 114.156 0.892 RESID 14 (S): HA 4.447 4.447 4.609 -0.162 RESID 14 (S): CA 56.917 56.917 58.700 -1.783 RESID 14 (S): CB 61.536 61.536 63.500 -1.964 RESID 14 (S): H 8.507 8.507 8.203 0.304 RESID 15 (L): N 119.294 119.294 122.947 -3.653 RESID 15 (L): HA 3.989 3.989 4.218 -0.229 RESID 15 (L): CA 53.219 53.219 55.000 -1.781 RESID 15 (L): CB 39.813 39.813 38.779 1.034 RESID 15 (L): H 6.908 6.908 8.451 -1.543 RESID 16 (F): N 117.103 117.103 119.420 -2.317 RESID 16 (F): HA 4.397 4.397 4.621 -0.224 RESID 16 (F): CA 56.719 56.719 58.713 -1.994 RESID 16 (F): CB 37.917 37.917 39.873 -1.956 RESID 16 (F): H 7.658 7.658 8.099 -0.441 RESID 17 (A): N 120.694 120.694 121.322 -0.628 RESID 17 (A): HA 3.964 3.964 4.417 -0.453 RESID 17 (A): CA 51.840 51.840 52.282 -0.442 RESID 17 (A): CB 15.004 15.004 16.806 -1.802 RESID 17 (A): H 7.514 7.514 7.750 -0.236 RESID 18 (G): N 110.007 110.007 108.527 1.480 RESID 18 (G): CA 43.150 43.150 45.489 -2.339 RESID 18 (G): H 8.204 8.204 8.195 0.009 RESID 19 (N): N 119.323 119.323 119.127 0.196 RESID 19 (N): HA 4.733 4.733 5.017 -0.284 RESID 19 (N): CB 36.020 36.020 40.855 -4.835 RESID 19 (N): H 8.124 8.124 7.668 0.456 RESID 20 (T): N 116.844 116.844 114.293 2.551 RESID 20 (T): HA 4.243 4.243 4.584 -0.341 RESID 20 (T): CA 60.224 60.224 62.360 -2.136 RESID 20 (T): CB 66.167 66.167 69.715 -3.548 RESID 20 (T): H 8.400 8.400 8.515 -0.115 RESID 21 (V): N 117.661 117.661 120.026 -2.365 RESID 21 (V): HA 4.161 4.161 4.332 -0.171 RESID 21 (V): CA 59.739 59.739 61.603 -1.864 RESID 21 (V): CB 31.224 31.224 32.801 -1.577 RESID 21 (V): H 8.412 8.412 7.461 0.951 RESID 22 (I): N 120.465 120.465 120.693 -0.228 RESID 22 (I): HA 3.873 3.873 4.452 -0.579 RESID 22 (I): CA 59.860 59.860 60.009 -0.149 RESID 22 (I): CB 37.052 37.052 38.152 -1.100 RESID 22 (I): H 7.300 7.300 8.082 -0.782 RESID 23 (R): N 122.168 122.168 126.791 -4.623 RESID 23 (R): HA 4.940 4.940 4.691 0.249 RESID 23 (R): CA 54.175 54.175 56.841 -2.666 RESID 23 (R): CB 30.921 30.921 31.100 -0.179 RESID 23 (R): H 8.328 8.328 8.814 -0.486 RESID 24 (E): N 117.968 117.968 117.827 0.141 RESID 24 (E): HA 5.100 5.100 4.982 0.118 RESID 24 (E): CA 51.948 51.948 55.085 -3.137 RESID 24 (E): CB 30.737 30.737 33.425 -2.688 RESID 24 (E): H 7.474 7.474 7.752 -0.278 RESID 25 (I): N 121.135 121.135 123.762 -2.627 RESID 25 (I): HA 4.205 4.205 4.488 -0.283 RESID 25 (I): CA 57.149 57.149 60.508 -3.359 RESID 25 (I): CB 39.882 39.882 40.486 -0.604 RESID 25 (I): H 7.591 7.591 8.176 -0.585 RESID 26 (T): N 122.935 122.935 124.661 -1.726 RESID 26 (T): HA 4.999 4.999 4.632 0.367 RESID 26 (T): CA 59.185 59.185 62.354 -3.169 RESID 26 (T): CB 67.259 67.259 68.573 -1.314 RESID 26 (T): H 8.243 8.243 8.599 -0.356 RESID 27 (V): N 124.220 124.220 127.727 -3.507 RESID 27 (V): HA 4.421 4.421 4.314 0.107 RESID 27 (V): CA 58.144 58.144 61.301 -3.157 RESID 27 (V): CB 30.727 30.727 32.633 -1.906 RESID 27 (V): H 9.216 9.216 9.150 0.066 RESID 28 (Q): N 129.280 129.280 127.468 1.812 RESID 28 (Q): HA 4.702 4.702 4.794 -0.092 RESID 28 (Q): CB 25.480 25.480 28.254 -2.774 RESID 28 (Q): H 8.782 8.782 8.721 0.061 RESID 29 (P): HA 3.457 3.457 3.259 0.198 RESID 29 (P): CA 60.712 60.712 62.106 -1.394 RESID 29 (P): CB 30.122 30.122 32.485 -2.363 RESID 30 (N): N 113.396 113.396 116.405 -3.009 RESID 30 (N): HA 4.329 4.329 4.197 0.132 RESID 30 (N): CA 51.999 51.999 54.578 -2.579 RESID 30 (N): CB 34.627 34.627 36.972 -2.345 RESID 30 (N): H 8.199 8.199 8.408 -0.209 RESID 31 (I): N 115.907 115.907 116.371 -0.464 RESID 31 (I): HA 4.395 4.395 4.257 0.138 RESID 31 (I): CA 57.434 57.434 60.767 -3.333 RESID 31 (I): CB 36.859 36.859 39.134 -2.275 RESID 31 (I): H 8.201 8.201 8.115 0.086 RESID 32 (G): N 111.217 111.217 106.184 5.033 RESID 32 (G): CA 41.729 41.729 44.418 -2.689 RESID 32 (G): H 7.998 7.998 7.557 0.441 RESID 33 (L): N 120.007 120.007 120.093 -0.086 RESID 33 (L): HA 3.880 3.880 4.315 -0.435 RESID 33 (L): CA 53.595 53.595 55.633 -2.038 RESID 33 (L): CB 40.528 40.528 42.855 -2.327 RESID 33 (L): H 7.820 7.820 8.236 -0.416 RESID 34 (L): N 128.106 128.106 123.994 4.112 RESID 34 (L): HA 4.485 4.485 4.471 0.014 RESID 34 (L): CA 51.078 51.078 53.106 -2.028 RESID 34 (L): CB 37.447 37.447 41.362 -3.915 RESID 34 (L): H 8.551 8.551 8.357 0.194 RESID 35 (Y): N 121.473 121.473 119.237 2.236 RESID 35 (Y): HA 4.240 4.240 4.412 -0.172 RESID 35 (Y): CA 53.814 53.814 56.080 -2.266 RESID 35 (Y): CB 36.868 36.868 38.574 -1.706 RESID 35 (Y): H 6.363 6.363 7.732 -1.369 RESID 36 (D): N 119.590 119.590 118.851 0.739 RESID 36 (D): HA 3.980 3.980 4.406 -0.426 RESID 36 (D): CA 52.760 52.760 54.739 -1.979 RESID 36 (D): CB 37.119 37.119 40.500 -3.381 RESID 36 (D): H 8.573 8.573 8.636 -0.063 RESID 37 (G): N 108.636 108.636 112.046 -3.410 RESID 37 (G): CA 44.335 44.335 45.330 -0.995 RESID 37 (G): H 7.903 7.903 8.946 -1.043 RESID 38 (M): N 120.339 120.339 119.084 1.255 RESID 38 (M): HA 3.631 3.631 3.762 -0.131 RESID 38 (M): CA 56.101 56.101 57.461 -1.360 RESID 38 (M): CB 29.166 29.166 31.645 -2.479 RESID 38 (M): H 7.873 7.873 7.337 0.536 RESID 39 (F): N 115.430 115.430 111.906 3.524 RESID 39 (F): HA 4.908 4.908 4.880 0.028 RESID 39 (F): CA 52.898 52.898 55.712 -2.814 RESID 39 (F): CB 36.647 36.647 39.671 -3.024 RESID 39 (F): H 8.504 8.504 7.394 1.110 RESID 40 (S): N 113.647 113.647 117.068 -3.421 RESID 40 (S): HA 4.238 4.238 4.433 -0.195 RESID 40 (S): CA 56.954 56.954 59.398 -2.444 RESID 40 (S): CB 60.458 60.458 62.042 -1.584 RESID 40 (S): H 7.264 7.264 7.890 -0.626 RESID 41 (G): N 115.225 115.225 113.145 2.080 RESID 41 (G): CA 42.941 42.941 44.919 -1.978 RESID 41 (G): H 9.110 9.110 8.108 1.002 RESID 42 (C): N 120.385 120.385 124.114 -3.729 RESID 42 (C): HA 4.761 4.761 4.969 -0.208 RESID 42 (C): CB 23.867 23.867 25.110 -1.243 RESID 42 (C): H 7.929 7.929 8.326 -0.397 RESID 43 (T): N 113.920 113.920 112.465 1.455 RESID 43 (T): HA 3.863 3.863 4.202 -0.339 RESID 43 (T): CA 61.663 61.663 62.671 -1.008 RESID 43 (T): CB 66.027 66.027 68.021 -1.994 RESID 43 (T): H 7.495 7.495 8.300 -0.805 RESID 44 (A): N 123.479 123.479 122.427 1.052 RESID 44 (A): HA 4.477 4.477 4.594 -0.117 RESID 44 (A): CA 48.198 48.198 51.396 -3.198 RESID 44 (A): CB 17.096 17.096 20.881 -3.785 RESID 44 (A): H 8.551 8.551 7.924 0.627 RESID 45 (L): N 121.070 121.070 120.755 0.315 RESID 45 (L): HA 3.981 3.981 4.474 -0.493 RESID 45 (L): CA 53.838 53.838 55.534 -1.696 RESID 45 (L): CB 40.243 40.243 42.372 -2.129 RESID 45 (L): H 6.819 6.819 8.135 -1.316 RESID 46 (E): N 128.627 128.627 124.037 4.590 RESID 46 (E): HA 4.511 4.511 4.664 -0.153 RESID 46 (E): CA 54.357 54.357 56.338 -1.981 RESID 46 (E): CB 29.883 29.883 32.351 -2.468 RESID 46 (E): H 9.401 9.401 8.382 1.019 RESID 47 (K): N 116.297 116.297 119.361 -3.064 RESID 47 (K): HA 5.128 5.128 4.993 0.135 RESID 47 (K): CA 52.808 52.808 55.435 -2.627 RESID 47 (K): CB 35.325 35.325 37.341 -2.016 RESID 47 (K): H 7.171 7.171 8.285 -1.114 RESID 48 (L): N 125.474 125.474 124.394 1.080 RESID 48 (L): HA 4.403 4.403 4.813 -0.410 RESID 48 (L): CA 50.489 50.489 54.636 -4.147 RESID 48 (L): CB 41.991 41.991 44.981 -2.990 RESID 48 (L): H 8.715 8.715 8.809 -0.094 RESID 49 (I): N 127.246 127.246 126.681 0.565 RESID 49 (I): HA 4.145 4.145 4.774 -0.629 RESID 49 (I): CA 58.314 58.314 60.577 -2.263 RESID 49 (I): CB 36.125 36.125 39.403 -3.278 RESID 49 (I): H 9.131 9.131 8.753 0.378 RESID 50 (L): N 128.685 128.685 124.044 4.641 RESID 50 (L): HA 4.417 4.417 5.430 -1.013 RESID 50 (L): CA 50.414 50.414 53.484 -3.070 RESID 50 (L): CB 36.390 36.390 44.770 -8.380 RESID 50 (L): H 8.553 8.553 8.132 0.421 RESID 51 (T): N 109.751 109.751 112.012 -2.261 RESID 51 (T): HA 3.935 3.935 4.639 -0.704 RESID 51 (T): CA 60.194 60.194 60.945 -0.751 RESID 51 (T): CB 66.107 66.107 69.054 -2.947 RESID 51 (T): H 6.964 6.964 8.531 -1.567 RESID 52 (G): N 108.656 108.656 109.845 -1.189 RESID 52 (G): CA 42.432 42.432 44.071 -1.639 RESID 52 (G): H 8.409 8.409 7.896 0.513 RESID 53 (E): N 119.733 119.733 120.615 -0.882 RESID 53 (E): HA 4.061 4.061 4.570 -0.509 RESID 53 (E): CA 54.296 54.296 55.957 -1.661 RESID 53 (E): CB 27.425 27.425 30.400 -2.975 RESID 53 (E): H 8.741 8.741 8.896 -0.155 RESID 54 (D): N 118.231 118.231 117.784 0.447 RESID 54 (D): HA 5.035 5.035 4.988 0.047 RESID 54 (D): CA 46.882 46.882 51.356 -4.474 RESID 54 (D): CB 39.822 39.822 43.772 -3.950 RESID 54 (D): H 8.309 8.309 8.050 0.259 RESID 55 (P): HA 3.920 3.920 3.749 0.171 RESID 55 (P): CA 61.140 61.140 63.782 -2.642 RESID 55 (P): CB 30.606 30.606 31.645 -1.039 RESID 56 (S): N 108.966 108.966 116.101 -7.135 RESID 56 (S): HA 4.494 4.494 4.184 0.310 RESID 56 (S): CA 57.752 57.752 60.433 -2.681 RESID 56 (S): CB 60.574 60.574 63.072 -2.498 RESID 56 (S): H 7.998 7.998 8.398 -0.400 RESID 57 (A): N 123.346 123.346 122.673 0.673 RESID 57 (A): HA 4.197 4.197 4.399 -0.202 RESID 57 (A): CA 49.452 49.452 52.518 -3.066 RESID 57 (A): CB 17.341 17.341 19.027 -1.686 RESID 57 (A): H 7.770 7.770 7.487 0.283 RESID 58 (Y): N 118.640 118.640 116.536 2.104 RESID 58 (Y): HA 4.844 4.844 4.788 0.056 RESID 58 (Y): CA 54.841 54.841 57.873 -3.032 RESID 58 (Y): CB 39.626 39.626 41.811 -2.185 RESID 58 (Y): H 7.878 7.878 7.417 0.461 RESID 59 (S): N 118.841 118.841 114.952 3.889 RESID 59 (S): HA 4.584 4.584 4.613 -0.029 RESID 59 (S): CA 54.332 54.332 57.007 -2.675 RESID 59 (S): CB 62.866 62.866 64.797 -1.931 RESID 59 (S): H 9.289 9.289 8.430 0.859 RESID 60 (A): N 125.034 125.034 122.308 2.726 RESID 60 (A): HA 4.726 4.726 5.016 -0.290 RESID 60 (A): CB 20.233 20.233 21.183 -0.950 RESID 60 (A): H 7.473 7.473 7.935 -0.462 RESID 61 (G): N 109.267 109.267 107.793 1.474 RESID 61 (G): CA 41.504 41.504 45.278 -3.774 RESID 61 (G): H 9.368 9.368 8.396 0.972 RESID 62 (D): N 121.898 121.898 121.606 0.292 RESID 62 (D): HA 4.673 4.673 4.853 -0.180 RESID 62 (D): CB 38.468 38.468 41.924 -3.456 RESID 62 (D): H 9.236 9.236 8.384 0.852 RESID 63 (G): N 111.438 111.438 106.415 5.023 RESID 63 (G): CA 43.099 43.099 44.631 -1.532 RESID 63 (G): H 8.774 8.774 7.709 1.065 RESID 64 (L): N 125.900 125.900 118.587 7.313 RESID 64 (L): HA 4.169 4.169 4.852 -0.683 RESID 64 (L): CA 56.103 56.103 56.284 -0.181 RESID 64 (L): CB 40.431 40.431 43.955 -3.524 RESID 64 (L): H 7.483 7.483 8.071 -0.588 RESID 65 (R): N 111.696 111.696 119.042 -7.346 RESID 65 (R): HA 4.057 4.057 4.746 -0.689 RESID 65 (R): CA 51.787 51.787 55.149 -3.362 RESID 65 (R): CB 26.474 26.474 30.259 -3.785 RESID 65 (R): H 8.071 8.071 8.023 0.048 RESID 66 (D): N 120.559 120.559 120.824 -0.265 RESID 66 (D): HA 4.121 4.121 4.405 -0.284 RESID 66 (D): CA 53.462 53.462 56.808 -3.346 RESID 66 (D): CB 37.557 37.557 41.437 -3.880 RESID 66 (D): H 7.293 7.293 7.965 -0.672 RESID 67 (G): N 110.131 110.131 111.282 -1.151 RESID 67 (G): CA 43.985 43.985 45.900 -1.915 RESID 67 (G): H 8.695 8.695 8.615 0.080 RESID 68 (A): N 123.462 123.462 123.900 -0.438 RESID 68 (A): HA 4.385 4.385 4.591 -0.206 RESID 68 (A): CA 49.065 49.065 51.363 -2.298 RESID 68 (A): CB 19.402 19.402 21.458 -2.056 RESID 68 (A): H 8.058 8.058 7.645 0.413 RESID 69 (D): N 116.343 116.343 116.834 -0.491 RESID 69 (D): HA 4.524 4.524 4.451 0.073 RESID 69 (D): CA 51.240 51.240 54.287 -3.047 RESID 69 (D): CB 39.076 39.076 42.443 -3.366 RESID 69 (D): H 8.721 8.721 8.536 0.185 RESID 70 (F): N 113.658 113.658 118.999 -5.341 RESID 70 (F): HA 4.648 4.648 5.043 -0.395 RESID 70 (F): CA 52.114 52.114 55.681 -3.567 RESID 70 (F): CB 38.375 38.375 41.478 -3.103 RESID 70 (F): H 5.865 5.865 7.187 -1.322 RESID 71 (L): N 119.766 119.766 120.418 -0.652 RESID 71 (L): HA 4.915 4.915 4.694 0.221 RESID 71 (L): CA 50.797 50.797 53.903 -3.106 RESID 71 (L): CB 41.482 41.482 45.085 -3.603 RESID 71 (L): H 7.964 7.964 8.199 -0.235 RESID 72 (I): N 123.675 123.675 120.192 3.483 RESID 72 (I): HA 4.728 4.728 4.894 -0.166 RESID 72 (I): CB 36.921 36.921 39.459 -2.538 RESID 72 (I): H 9.073 9.073 9.212 -0.139 RESID 73 (C): N 125.409 125.409 127.878 -2.469 RESID 73 (C): HA 5.534 5.534 5.198 0.336 RESID 73 (C): CA 54.056 54.056 57.555 -3.499 RESID 73 (C): CB 27.753 27.753 26.595 1.158 RESID 73 (C): H 9.060 9.060 8.866 0.194 RESID 74 (V): N 114.408 114.408 121.615 -7.207 RESID 74 (V): HA 4.951 4.951 4.572 0.379 RESID 74 (V): CA 54.229 54.229 57.668 -3.439 RESID 74 (V): CB 29.675 29.675 33.084 -3.409 RESID 74 (V): H 7.938 7.938 8.931 -0.993 RESID 75 (P): HA 4.283 4.283 4.461 -0.178 RESID 75 (P): CA 60.889 60.889 62.665 -1.776 RESID 75 (P): CB 29.499 29.499 32.291 -2.792 RESID 76 (E): N 126.159 126.159 122.851 3.308 RESID 76 (E): HA 3.664 3.664 3.797 -0.133 RESID 76 (E): CA 58.112 58.112 59.772 -1.660 RESID 76 (E): CB 26.894 26.894 28.948 -2.054 RESID 76 (E): H 9.130 9.130 8.892 0.238 RESID 77 (E): N 117.145 117.145 119.824 -2.679 RESID 77 (E): HA 4.100 4.100 4.125 -0.025 RESID 77 (E): CA 55.734 55.734 58.412 -2.678 RESID 77 (E): CB 26.315 26.315 29.261 -2.946 RESID 77 (E): H 9.350 9.350 8.360 0.990 RESID 78 (A): N 120.398 120.398 120.870 -0.472 RESID 78 (A): HA 4.699 4.699 4.305 0.394 RESID 78 (A): CB 18.962 18.962 18.847 0.115 RESID 78 (A): H 8.044 8.044 7.458 0.586 RESID 79 (L): N 122.497 122.497 120.705 1.792 RESID 79 (L): HA 3.710 3.710 3.810 -0.100 RESID 79 (L): CA 56.837 56.837 58.715 -1.878 RESID 79 (L): CB 40.952 40.952 41.687 -0.735 RESID 79 (L): H 7.331 7.331 7.610 -0.279 RESID 80 (D): N 116.432 116.432 116.331 0.101 RESID 80 (D): HA 4.357 4.357 4.472 -0.115 RESID 80 (D): CA 54.751 54.751 57.050 -2.299 RESID 80 (D): CB 38.534 38.534 40.688 -2.154 RESID 80 (D): H 8.305 8.305 8.675 -0.370 RESID 81 (R): N 119.433 119.433 120.218 -0.785 RESID 81 (R): HA 3.894 3.894 4.109 -0.214 RESID 81 (R): CA 56.473 56.473 59.276 -2.804 RESID 81 (R): CB 27.481 27.481 30.430 -2.949 RESID 81 (R): H 7.638 7.638 7.648 -0.010 RESID 82 (Y): N 116.397 116.397 117.589 -1.192 RESID 82 (Y): HA 3.830 3.830 4.252 -0.422 RESID 82 (Y): CA 61.170 61.170 61.111 0.059 RESID 82 (Y): CB 37.031 37.031 38.149 -1.118 RESID 82 (Y): H 8.198 8.198 8.518 -0.320 RESID 83 (R): N 113.114 113.114 118.025 -4.911 RESID 83 (R): HA 3.728 3.728 4.114 -0.386 RESID 83 (R): CA 58.115 58.115 59.201 -1.086 RESID 83 (R): CB 28.107 28.107 30.336 -2.229 RESID 83 (R): H 8.151 8.151 7.902 0.249 RESID 84 (R): N 111.791 111.791 116.650 -4.859 RESID 84 (R): HA 4.386 4.386 4.363 0.023 RESID 84 (R): CA 52.335 52.335 55.750 -3.415 RESID 84 (R): CB 27.987 27.987 29.507 -1.520 RESID 84 (R): H 7.571 7.571 7.500 0.071 RESID 85 (D): N 123.157 123.157 119.912 3.245 RESID 85 (D): HA 4.373 4.373 4.636 -0.263 RESID 85 (D): CA 52.852 52.852 54.446 -1.593 RESID 85 (D): CB 42.482 42.482 42.155 0.327 RESID 85 (D): H 7.200 7.200 7.513 -0.313 RESID 86 (Y): N 123.389 123.389 121.702 1.687 RESID 86 (Y): HA 4.092 4.092 4.446 -0.354 RESID 86 (Y): CA 58.674 58.674 60.230 -1.556 RESID 86 (Y): CB 35.801 35.801 39.671 -3.870 RESID 86 (Y): H 8.440 8.440 8.498 -0.058 RESID 87 (F): N 117.092 117.092 119.803 -2.711 RESID 87 (F): HA 4.378 4.378 4.365 0.013 RESID 87 (F): CA 57.433 57.433 60.429 -2.996 RESID 87 (F): CB 37.442 37.442 40.135 -2.693 RESID 87 (F): H 7.931 7.931 8.592 -0.661 RESID 88 (W): N 121.396 121.396 118.939 2.457 RESID 88 (W): HA 3.798 3.798 4.656 -0.858 RESID 88 (W): CA 59.544 59.544 59.724 -0.180 RESID 88 (W): CB 26.293 26.293 29.016 -2.723 RESID 88 (W): H 9.757 9.757 9.046 0.711 RESID 89 (Q): N 117.760 117.760 119.990 -2.230 RESID 89 (Q): HA 4.393 4.393 3.926 0.467 RESID 89 (Q): CA 55.882 55.882 58.485 -2.603 RESID 89 (Q): CB 30.198 30.198 27.163 3.035 RESID 89 (Q): H 8.490 8.490 8.139 0.351 RESID 90 (T): N 118.285 118.285 115.543 2.742 RESID 90 (T): HA 3.686 3.686 3.907 -0.221 RESID 90 (T): CA 62.770 62.770 65.221 -2.451 RESID 90 (T): CB 66.664 66.664 68.479 -1.815 RESID 90 (T): H 7.932 7.932 7.738 0.194 RESID 91 (Y): N 118.448 118.448 119.916 -1.468 RESID 91 (Y): HA 4.975 4.975 4.909 0.066 RESID 91 (Y): CA 55.511 55.511 58.887 -3.376 RESID 91 (Y): CB 37.126 37.126 37.439 -0.313 RESID 91 (Y): H 8.009 8.009 7.743 0.266 RESID 92 (A): N 122.351 122.351 123.226 -0.875 RESID 92 (A): HA 3.843 3.843 4.064 -0.221 RESID 92 (A): CA 54.108 54.108 54.830 -0.722 RESID 92 (A): CB 16.505 16.505 17.596 -1.091 RESID 92 (A): H 7.665 7.665 7.920 -0.255 RESID 93 (A): N 117.548 117.548 119.827 -2.279 RESID 93 (A): HA 3.702 3.702 3.814 -0.112 RESID 93 (A): CA 51.371 51.371 53.296 -1.925 RESID 93 (A): CB 14.292 14.292 17.887 -3.595 RESID 93 (A): H 8.275 8.275 7.665 0.610 RESID 94 (W): N 115.303 115.303 114.710 0.593 RESID 94 (W): HA 4.669 4.669 4.963 -0.294 RESID 94 (W): CB 26.912 26.912 30.064 -3.152 RESID 94 (W): H 8.203 8.203 7.969 0.234 RESID 95 (I): N 120.680 120.680 121.706 -1.026 RESID 95 (I): HA 5.325 5.325 4.834 0.491 RESID 95 (I): CA 57.930 57.930 60.987 -3.057 RESID 95 (I): CB 36.508 36.508 38.414 -1.906 RESID 95 (I): H 7.153 7.153 7.543 -0.390 RESID 96 (Q): N 128.223 128.223 126.576 1.647 RESID 96 (Q): HA 4.691 4.691 4.958 -0.267 RESID 96 (Q): CB 28.885 28.885 29.611 -0.726 RESID 96 (Q): H 9.189 9.189 8.734 0.455 RESID 97 (P): HA 4.833 4.833 4.859 -0.026 RESID 97 (P): CA 59.122 59.122 62.720 -3.598 RESID 97 (P): CB 29.515 29.515 32.817 -3.302 RESID 98 (M): N 120.815 120.815 117.810 3.005 RESID 98 (M): HA 4.116 4.116 4.757 -0.641 RESID 98 (M): CA 52.944 52.944 55.246 -2.302 RESID 98 (M): CB 30.981 30.981 34.538 -3.557 RESID 98 (M): H 8.551 8.551 7.927 0.624 RESID 99 (E): N 124.677 124.677 120.442 4.235 RESID 99 (E): HA 4.220 4.220 4.636 -0.416 RESID 99 (E): CA 53.952 53.952 56.066 -2.114 RESID 99 (E): CB 27.803 27.803 31.503 -3.700 RESID 99 (E): H 8.532 8.532 8.472 0.060 N HA C CA CB H RESID 3 (H): ----- -0.254 ----- -2.394 -4.194 ----- RESID 4 (E): 1.542 -0.236 ----- -2.038 -2.071 -0.278 RESID 5 (G): -2.660 ----- ----- -2.083 ----- 0.162 RESID 6 (E): 0.943 0.153 ----- -2.804 -1.887 -0.130 RESID 7 (P): ----- -0.200 ----- -1.976 -1.143 ----- RESID 8 (V): 0.369 0.235 ----- -2.339 -3.671 0.609 RESID 9 (V): 0.551 -0.197 ----- -2.543 -2.723 -0.215 RESID 10 (G): 1.580 ----- ----- -3.922 ----- -0.164 RESID 11 (M): -0.487 ----- ----- -1.544 -3.290 0.038 RESID 12 (D): -0.120 -0.288 ----- ----- -5.963 0.324 RESID 13 (K): 4.211 -0.249 ----- -5.066 -3.286 -0.102 RESID 14 (S): 0.892 -0.162 ----- -1.783 -1.964 0.304 RESID 15 (L): -3.653 -0.229 ----- -1.781 1.034 -1.543 RESID 16 (F): -2.317 -0.224 ----- -1.994 -1.956 -0.441 RESID 17 (A): -0.628 -0.453 ----- -0.442 -1.802 -0.236 RESID 18 (G): 1.480 ----- ----- -2.339 ----- 0.009 RESID 19 (N): 0.196 -0.284 ----- ----- -4.835 0.456 RESID 20 (T): 2.551 -0.341 ----- -2.136 -3.548 -0.115 RESID 21 (V): -2.365 -0.171 ----- -1.864 -1.577 0.951 RESID 22 (I): -0.228 -0.579 ----- -0.149 -1.100 -0.782 RESID 23 (R): -4.623 0.249 ----- -2.666 -0.179 -0.486 RESID 24 (E): 0.141 0.118 ----- -3.137 -2.688 -0.278 RESID 25 (I): -2.627 -0.283 ----- -3.359 -0.604 -0.585 RESID 26 (T): -1.726 0.367 ----- -3.169 -1.314 -0.356 RESID 27 (V): -3.507 0.107 ----- -3.157 -1.906 0.066 RESID 28 (Q): 1.812 -0.092 ----- ----- -2.774 0.061 RESID 29 (P): ----- 0.198 ----- -1.394 -2.363 ----- RESID 30 (N): -3.009 0.132 ----- -2.579 -2.345 -0.209 RESID 31 (I): -0.464 0.138 ----- -3.333 -2.275 0.086 RESID 32 (G): 5.033 ----- ----- -2.689 ----- 0.441 RESID 33 (L): -0.086 -0.435 ----- -2.038 -2.327 -0.416 RESID 34 (L): 4.112 0.014 ----- -2.028 -3.915 0.194 RESID 35 (Y): 2.236 -0.172 ----- -2.266 -1.706 -1.369 RESID 36 (D): 0.739 -0.426 ----- -1.979 -3.381 -0.063 RESID 37 (G): -3.410 ----- ----- -0.995 ----- -1.043 RESID 38 (M): 1.255 -0.131 ----- -1.360 -2.479 0.536 RESID 39 (F): 3.524 0.028 ----- -2.814 -3.024 1.110 RESID 40 (S): -3.421 -0.195 ----- -2.444 -1.584 -0.626 RESID 41 (G): 2.080 ----- ----- -1.978 ----- 1.002 RESID 42 (C): -3.729 -0.208 ----- ----- -1.243 -0.397 RESID 43 (T): 1.455 -0.339 ----- -1.008 -1.994 -0.805 RESID 44 (A): 1.052 -0.117 ----- -3.198 -3.785 0.627 RESID 45 (L): 0.315 -0.493 ----- -1.696 -2.129 -1.316 RESID 46 (E): 4.590 -0.153 ----- -1.981 -2.468 1.019 RESID 47 (K): -3.064 0.135 ----- -2.627 -2.016 -1.114 RESID 48 (L): 1.080 -0.410 ----- -4.147 -2.990 -0.094 RESID 49 (I): 0.565 -0.629 ----- -2.263 -3.278 0.378 RESID 50 (L): 4.641 -1.013 ----- -3.070 -8.380 0.421 RESID 51 (T): -2.261 -0.704 ----- -0.751 -2.947 -1.567 RESID 52 (G): -1.189 ----- ----- -1.639 ----- 0.513 RESID 53 (E): -0.882 -0.509 ----- -1.661 -2.975 -0.155 RESID 54 (D): 0.447 0.047 ----- -4.474 -3.950 0.259 RESID 55 (P): ----- 0.171 ----- -2.642 -1.039 ----- RESID 56 (S): -7.135 0.310 ----- -2.681 -2.498 -0.400 RESID 57 (A): 0.673 -0.202 ----- -3.066 -1.686 0.283 RESID 58 (Y): 2.104 0.056 ----- -3.032 -2.185 0.461 RESID 59 (S): 3.889 -0.029 ----- -2.675 -1.931 0.859 RESID 60 (A): 2.726 -0.290 ----- ----- -0.950 -0.462 RESID 61 (G): 1.474 ----- ----- -3.774 ----- 0.972 RESID 62 (D): 0.292 -0.180 ----- ----- -3.456 0.852 RESID 63 (G): 5.023 ----- ----- -1.532 ----- 1.065 RESID 64 (L): 7.313 -0.683 ----- -0.181 -3.524 -0.588 RESID 65 (R): -7.346 -0.689 ----- -3.362 -3.785 0.048 RESID 66 (D): -0.265 -0.284 ----- -3.346 -3.880 -0.672 RESID 67 (G): -1.151 ----- ----- -1.915 ----- 0.080 RESID 68 (A): -0.438 -0.206 ----- -2.298 -2.056 0.413 RESID 69 (D): -0.491 0.073 ----- -3.047 -3.366 0.185 RESID 70 (F): -5.341 -0.395 ----- -3.567 -3.103 -1.322 RESID 71 (L): -0.652 0.221 ----- -3.106 -3.603 -0.235 RESID 72 (I): 3.483 -0.166 ----- ----- -2.538 -0.139 RESID 73 (C): -2.469 0.336 ----- -3.499 1.158 0.194 RESID 74 (V): -7.207 0.379 ----- -3.439 -3.409 -0.993 RESID 75 (P): ----- -0.178 ----- -1.776 -2.792 ----- RESID 76 (E): 3.308 -0.133 ----- -1.660 -2.054 0.238 RESID 77 (E): -2.679 -0.025 ----- -2.678 -2.946 0.990 RESID 78 (A): -0.472 0.394 ----- ----- 0.115 0.586 RESID 79 (L): 1.792 -0.100 ----- -1.878 -0.735 -0.279 RESID 80 (D): 0.101 -0.115 ----- -2.299 -2.154 -0.370 RESID 81 (R): -0.785 -0.214 ----- -2.804 -2.949 -0.010 RESID 82 (Y): -1.192 -0.422 ----- 0.059 -1.118 -0.320 RESID 83 (R): -4.911 -0.386 ----- -1.086 -2.229 0.249 RESID 84 (R): -4.859 0.023 ----- -3.415 -1.520 0.071 RESID 85 (D): 3.245 -0.263 ----- -1.593 0.327 -0.313 RESID 86 (Y): 1.687 -0.354 ----- -1.556 -3.870 -0.058 RESID 87 (F): -2.711 0.013 ----- -2.996 -2.693 -0.661 RESID 88 (W): 2.457 -0.858 ----- -0.180 -2.723 0.711 RESID 89 (Q): -2.230 0.467 ----- -2.603 3.035 0.351 RESID 90 (T): 2.742 -0.221 ----- -2.451 -1.815 0.194 RESID 91 (Y): -1.468 0.066 ----- -3.376 -0.313 0.266 RESID 92 (A): -0.875 -0.221 ----- -0.722 -1.091 -0.255 RESID 93 (A): -2.279 -0.112 ----- -1.925 -3.595 0.610 RESID 94 (W): 0.593 -0.294 ----- ----- -3.152 0.234 RESID 95 (I): -1.026 0.491 ----- -3.057 -1.906 -0.390 RESID 96 (Q): 1.647 -0.267 ----- ----- -0.726 0.455 RESID 97 (P): ----- -0.026 ----- -3.598 -3.302 ----- RESID 98 (M): 3.005 -0.641 ----- -2.302 -3.557 0.624 RESID 99 (E): 4.235 -0.416 ----- -2.114 -3.700 0.060 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 91 Average Difference: 0.036 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 87 Average Difference: 0.160 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.536 ppm Count: 88 Average Difference: 2.344 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 2.809 ppm Count: 88 Average Difference: 2.378 +/- 1.504 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 91 Average Difference: 0.019 +/- 0.605 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 5.181 -0.808 RESID 2 (S): CA 55.756 55.756 57.617 -1.861 RESID 2 (S): CB 61.143 61.143 65.830 -4.687 RESID 3 (H): HA 4.613 4.613 4.753 -0.141 RESID 3 (H): CA 52.991 52.991 55.301 -2.310 RESID 3 (H): CB 26.607 26.607 30.637 -4.030 RESID 4 (E): N 122.124 122.124 121.763 0.361 RESID 4 (E): HA 4.171 4.171 4.372 -0.201 RESID 4 (E): CA 54.441 54.441 55.805 -1.364 RESID 4 (E): CB 27.585 27.585 29.006 -1.421 RESID 4 (E): H 8.415 8.415 8.655 -0.240 RESID 5 (G): N 110.434 110.434 109.944 0.490 RESID 5 (G): CA 42.610 42.610 44.956 -2.346 RESID 5 (G): H 8.488 8.488 7.489 0.999 RESID 6 (E): N 121.376 121.376 126.166 -4.790 RESID 6 (E): HA 4.560 4.560 4.688 -0.128 RESID 6 (E): CA 51.629 51.629 52.836 -1.207 RESID 6 (E): CB 26.998 26.998 30.636 -3.638 RESID 6 (E): H 7.954 7.954 8.278 -0.324 RESID 7 (P): HA 4.464 4.464 4.259 0.205 RESID 7 (P): CA 60.517 60.517 62.569 -2.052 RESID 7 (P): CB 29.486 29.486 30.034 -0.548 RESID 8 (V): N 120.493 120.493 118.468 2.025 RESID 8 (V): HA 4.387 4.387 4.189 0.198 RESID 8 (V): CA 58.483 58.483 59.742 -1.259 RESID 8 (V): CB 31.177 31.177 36.032 -4.855 RESID 8 (V): H 8.177 8.177 7.730 0.447 RESID 9 (V): N 124.516 124.516 124.354 0.162 RESID 9 (V): HA 4.024 4.024 4.388 -0.364 RESID 9 (V): CA 60.336 60.336 62.305 -1.969 RESID 9 (V): CB 29.995 29.995 29.771 0.224 RESID 9 (V): H 8.246 8.246 9.163 -0.917 RESID 10 (G): N 114.968 114.968 112.207 2.761 RESID 10 (G): CA 42.318 42.318 44.539 -2.221 RESID 10 (G): H 8.595 8.595 8.294 0.301 RESID 11 (M): N 120.532 120.532 119.709 0.823 RESID 11 (M): CA 53.802 53.802 58.560 -4.758 RESID 11 (M): CB 30.698 30.698 31.839 -1.141 RESID 11 (M): H 8.320 8.320 7.868 0.452 RESID 12 (D): N 120.515 120.515 122.780 -2.265 RESID 12 (D): HA 4.637 4.637 4.582 0.055 RESID 12 (D): CB 38.090 38.090 40.758 -2.668 RESID 12 (D): H 8.261 8.261 8.042 0.219 RESID 13 (K): N 123.685 123.685 126.398 -2.713 RESID 13 (K): HA 4.623 4.623 4.674 -0.051 RESID 13 (K): CA 50.898 50.898 55.437 -4.539 RESID 13 (K): CB 30.003 30.003 30.723 -0.720 RESID 13 (K): H 8.579 8.579 8.581 -0.002 RESID 14 (S): N 115.048 115.048 113.185 1.863 RESID 14 (S): HA 4.447 4.447 4.801 -0.354 RESID 14 (S): CA 56.917 56.917 58.743 -1.826 RESID 14 (S): CB 61.536 61.536 64.592 -3.056 RESID 14 (S): H 8.507 8.507 8.347 0.160 RESID 15 (L): N 119.294 119.294 121.346 -2.052 RESID 15 (L): HA 3.989 3.989 4.660 -0.671 RESID 15 (L): CA 53.219 53.219 54.500 -1.281 RESID 15 (L): CB 39.813 39.813 42.771 -2.958 RESID 15 (L): H 6.908 6.908 8.101 -1.193 RESID 16 (F): N 117.103 117.103 121.527 -4.424 RESID 16 (F): HA 4.397 4.397 4.290 0.107 RESID 16 (F): CA 56.719 56.719 59.860 -3.141 RESID 16 (F): CB 37.917 37.917 38.406 -0.489 RESID 16 (F): H 7.658 7.658 8.134 -0.476 RESID 17 (A): N 120.694 120.694 121.348 -0.654 RESID 17 (A): HA 3.964 3.964 4.327 -0.363 RESID 17 (A): CA 51.840 51.840 53.573 -1.733 RESID 17 (A): CB 15.004 15.004 17.446 -2.442 RESID 17 (A): H 7.514 7.514 8.090 -0.576 RESID 18 (G): N 110.007 110.007 111.788 -1.781 RESID 18 (G): CA 43.150 43.150 45.221 -2.071 RESID 18 (G): H 8.204 8.204 8.134 0.070 RESID 19 (N): N 119.323 119.323 122.633 -3.310 RESID 19 (N): HA 4.733 4.733 4.851 -0.118 RESID 19 (N): CB 36.020 36.020 39.116 -3.096 RESID 19 (N): H 8.124 8.124 7.916 0.208 RESID 20 (T): N 116.844 116.844 116.225 0.619 RESID 20 (T): HA 4.243 4.243 4.596 -0.353 RESID 20 (T): CA 60.224 60.224 62.089 -1.865 RESID 20 (T): CB 66.167 66.167 68.530 -2.363 RESID 20 (T): H 8.400 8.400 8.529 -0.129 RESID 21 (V): N 117.661 117.661 119.492 -1.831 RESID 21 (V): HA 4.161 4.161 4.273 -0.112 RESID 21 (V): CA 59.739 59.739 61.860 -2.121 RESID 21 (V): CB 31.224 31.224 32.462 -1.238 RESID 21 (V): H 8.412 8.412 8.141 0.271 RESID 22 (I): N 120.465 120.465 122.361 -1.896 RESID 22 (I): HA 3.873 3.873 4.457 -0.584 RESID 22 (I): CA 59.860 59.860 59.318 0.542 RESID 22 (I): CB 37.052 37.052 38.748 -1.696 RESID 22 (I): H 7.300 7.300 7.550 -0.250 RESID 23 (R): N 122.168 122.168 125.680 -3.512 RESID 23 (R): HA 4.940 4.940 4.295 0.645 RESID 23 (R): CA 54.175 54.175 58.484 -4.309 RESID 23 (R): CB 30.921 30.921 30.910 0.011 RESID 23 (R): H 8.328 8.328 8.578 -0.250 RESID 24 (E): N 117.968 117.968 116.290 1.678 RESID 24 (E): HA 5.100 5.100 4.994 0.106 RESID 24 (E): CA 51.948 51.948 55.205 -3.257 RESID 24 (E): CB 30.737 30.737 33.258 -2.521 RESID 24 (E): H 7.474 7.474 7.767 -0.293 RESID 25 (I): N 121.135 121.135 127.075 -5.940 RESID 25 (I): HA 4.205 4.205 4.496 -0.291 RESID 25 (I): CA 57.149 57.149 59.987 -2.838 RESID 25 (I): CB 39.882 39.882 39.682 0.200 RESID 25 (I): H 7.591 7.591 8.666 -1.075 RESID 26 (T): N 122.935 122.935 123.556 -0.621 RESID 26 (T): HA 4.999 4.999 4.459 0.540 RESID 26 (T): CA 59.185 59.185 64.386 -5.201 RESID 26 (T): CB 67.259 67.259 69.406 -2.147 RESID 26 (T): H 8.243 8.243 8.578 -0.335 RESID 27 (V): N 124.220 124.220 124.065 0.155 RESID 27 (V): HA 4.421 4.421 4.509 -0.088 RESID 27 (V): CA 58.144 58.144 60.608 -2.464 RESID 27 (V): CB 30.727 30.727 35.493 -4.766 RESID 27 (V): H 9.216 9.216 8.854 0.362 RESID 28 (Q): N 129.280 129.280 120.120 9.160 RESID 28 (Q): HA 4.702 4.702 5.297 -0.595 RESID 28 (Q): CB 25.480 25.480 29.993 -4.513 RESID 28 (Q): H 8.782 8.782 8.463 0.319 RESID 29 (P): HA 3.457 3.457 3.176 0.281 RESID 29 (P): CA 60.712 60.712 62.320 -1.608 RESID 29 (P): CB 30.122 30.122 32.049 -1.927 RESID 30 (N): N 113.396 113.396 114.174 -0.778 RESID 30 (N): HA 4.329 4.329 4.205 0.124 RESID 30 (N): CA 51.999 51.999 54.857 -2.858 RESID 30 (N): CB 34.627 34.627 37.072 -2.445 RESID 30 (N): H 8.199 8.199 8.453 -0.254 RESID 31 (I): N 115.907 115.907 116.733 -0.826 RESID 31 (I): HA 4.395 4.395 4.261 0.134 RESID 31 (I): CA 57.434 57.434 60.430 -2.996 RESID 31 (I): CB 36.859 36.859 38.885 -2.026 RESID 31 (I): H 8.201 8.201 8.009 0.192 RESID 32 (G): N 111.217 111.217 106.144 5.073 RESID 32 (G): CA 41.729 41.729 44.224 -2.495 RESID 32 (G): H 7.998 7.998 7.511 0.487 RESID 33 (L): N 120.007 120.007 121.117 -1.110 RESID 33 (L): HA 3.880 3.880 4.554 -0.674 RESID 33 (L): CA 53.595 53.595 54.374 -0.779 RESID 33 (L): CB 40.528 40.528 43.179 -2.651 RESID 33 (L): H 7.820 7.820 8.309 -0.489 RESID 34 (L): N 128.106 128.106 129.432 -1.326 RESID 34 (L): HA 4.485 4.485 4.177 0.308 RESID 34 (L): CA 51.078 51.078 54.534 -3.456 RESID 34 (L): CB 37.447 37.447 40.892 -3.445 RESID 34 (L): H 8.551 8.551 8.607 -0.056 RESID 35 (Y): N 121.473 121.473 121.164 0.309 RESID 35 (Y): HA 4.240 4.240 4.716 -0.476 RESID 35 (Y): CA 53.814 53.814 54.078 -0.264 RESID 35 (Y): CB 36.868 36.868 39.585 -2.717 RESID 35 (Y): H 6.363 6.363 7.393 -1.030 RESID 36 (D): N 119.590 119.590 119.661 -0.071 RESID 36 (D): HA 3.980 3.980 4.577 -0.597 RESID 36 (D): CA 52.760 52.760 54.859 -2.099 RESID 36 (D): CB 37.119 37.119 39.749 -2.630 RESID 36 (D): H 8.573 8.573 8.566 0.007 RESID 37 (G): N 108.636 108.636 113.546 -4.910 RESID 37 (G): CA 44.335 44.335 45.200 -0.865 RESID 37 (G): H 7.903 7.903 8.596 -0.693 RESID 38 (M): N 120.339 120.339 119.389 0.950 RESID 38 (M): HA 3.631 3.631 3.903 -0.272 RESID 38 (M): CA 56.101 56.101 59.123 -3.022 RESID 38 (M): CB 29.166 29.166 32.115 -2.949 RESID 38 (M): H 7.873 7.873 7.286 0.587 RESID 39 (F): N 115.430 115.430 112.748 2.682 RESID 39 (F): HA 4.908 4.908 4.720 0.188 RESID 39 (F): CA 52.898 52.898 55.675 -2.777 RESID 39 (F): CB 36.647 36.647 37.613 -0.966 RESID 39 (F): H 8.504 8.504 7.696 0.808 RESID 40 (S): N 113.647 113.647 116.946 -3.299 RESID 40 (S): HA 4.238 4.238 4.234 0.004 RESID 40 (S): CA 56.954 56.954 60.324 -3.370 RESID 40 (S): CB 60.458 60.458 63.348 -2.890 RESID 40 (S): H 7.264 7.264 7.774 -0.510 RESID 41 (G): N 115.225 115.225 114.033 1.192 RESID 41 (G): CA 42.941 42.941 45.882 -2.941 RESID 41 (G): H 9.110 9.110 8.480 0.630 RESID 42 (C): N 120.385 120.385 121.666 -1.281 RESID 42 (C): HA 4.761 4.761 4.597 0.164 RESID 42 (C): CB 23.867 23.867 25.494 -1.627 RESID 42 (C): H 7.929 7.929 8.149 -0.220 RESID 43 (T): N 113.920 113.920 115.872 -1.952 RESID 43 (T): HA 3.863 3.863 4.174 -0.311 RESID 43 (T): CA 61.663 61.663 64.463 -2.800 RESID 43 (T): CB 66.027 66.027 68.930 -2.903 RESID 43 (T): H 7.495 7.495 8.266 -0.771 RESID 44 (A): N 123.479 123.479 123.925 -0.446 RESID 44 (A): HA 4.477 4.477 4.619 -0.142 RESID 44 (A): CA 48.198 48.198 50.866 -2.668 RESID 44 (A): CB 17.096 17.096 19.656 -2.560 RESID 44 (A): H 8.551 8.551 7.934 0.617 RESID 45 (L): N 121.070 121.070 122.194 -1.124 RESID 45 (L): HA 3.981 3.981 4.918 -0.937 RESID 45 (L): CA 53.838 53.838 53.735 0.103 RESID 45 (L): CB 40.243 40.243 43.888 -3.644 RESID 45 (L): H 6.819 6.819 7.744 -0.925 RESID 46 (E): N 128.627 128.627 122.926 5.701 RESID 46 (E): HA 4.511 4.511 4.679 -0.168 RESID 46 (E): CA 54.357 54.357 55.750 -1.393 RESID 46 (E): CB 29.883 29.883 32.019 -2.136 RESID 46 (E): H 9.401 9.401 8.625 0.776 RESID 47 (K): N 116.297 116.297 120.018 -3.721 RESID 47 (K): HA 5.128 5.128 5.012 0.116 RESID 47 (K): CA 52.808 52.808 55.460 -2.652 RESID 47 (K): CB 35.325 35.325 37.401 -2.076 RESID 47 (K): H 7.171 7.171 8.386 -1.215 RESID 48 (L): N 125.474 125.474 125.543 -0.069 RESID 48 (L): HA 4.403 4.403 4.919 -0.516 RESID 48 (L): CA 50.489 50.489 54.219 -3.730 RESID 48 (L): CB 41.991 41.991 44.425 -2.434 RESID 48 (L): H 8.715 8.715 8.760 -0.045 RESID 49 (I): N 127.246 127.246 125.522 1.724 RESID 49 (I): HA 4.145 4.145 4.664 -0.519 RESID 49 (I): CA 58.314 58.314 60.763 -2.449 RESID 49 (I): CB 36.125 36.125 39.757 -3.632 RESID 49 (I): H 9.131 9.131 8.139 0.992 RESID 50 (L): N 128.685 128.685 124.899 3.786 RESID 50 (L): HA 4.417 4.417 5.067 -0.650 RESID 50 (L): CA 50.414 50.414 54.055 -3.641 RESID 50 (L): CB 36.390 36.390 42.905 -6.515 RESID 50 (L): H 8.553 8.553 8.755 -0.202 RESID 51 (T): N 109.751 109.751 113.148 -3.397 RESID 51 (T): HA 3.935 3.935 4.303 -0.368 RESID 51 (T): CA 60.194 60.194 63.226 -3.032 RESID 51 (T): CB 66.107 66.107 69.176 -3.069 RESID 51 (T): H 6.964 6.964 8.418 -1.454 RESID 52 (G): N 108.656 108.656 109.539 -0.883 RESID 52 (G): CA 42.432 42.432 44.233 -1.800 RESID 52 (G): H 8.409 8.409 7.698 0.711 RESID 53 (E): N 119.733 119.733 122.429 -2.696 RESID 53 (E): HA 4.061 4.061 4.224 -0.163 RESID 53 (E): CA 54.296 54.296 58.213 -3.917 RESID 53 (E): CB 27.425 27.425 30.207 -2.782 RESID 53 (E): H 8.741 8.741 8.852 -0.111 RESID 54 (D): N 118.231 118.231 114.877 3.354 RESID 54 (D): HA 5.035 5.035 4.972 0.063 RESID 54 (D): CA 46.882 46.882 50.964 -4.082 RESID 54 (D): CB 39.822 39.822 43.312 -3.490 RESID 54 (D): H 8.309 8.309 7.977 0.332 RESID 55 (P): HA 3.920 3.920 3.283 0.637 RESID 55 (P): CA 61.140 61.140 64.292 -3.152 RESID 55 (P): CB 30.606 30.606 31.848 -1.242 RESID 56 (S): N 108.966 108.966 114.623 -5.657 RESID 56 (S): HA 4.494 4.494 4.273 0.221 RESID 56 (S): CA 57.752 57.752 60.698 -2.946 RESID 56 (S): CB 60.574 60.574 62.378 -1.804 RESID 56 (S): H 7.998 7.998 8.749 -0.751 RESID 57 (A): N 123.346 123.346 122.614 0.732 RESID 57 (A): HA 4.197 4.197 4.214 -0.017 RESID 57 (A): CA 49.452 49.452 53.083 -3.631 RESID 57 (A): CB 17.341 17.341 19.506 -2.165 RESID 57 (A): H 7.770 7.770 7.346 0.424 RESID 58 (Y): N 118.640 118.640 118.339 0.301 RESID 58 (Y): HA 4.844 4.844 4.721 0.123 RESID 58 (Y): CA 54.841 54.841 58.385 -3.544 RESID 58 (Y): CB 39.626 39.626 42.023 -2.397 RESID 58 (Y): H 7.878 7.878 7.910 -0.032 RESID 59 (S): N 118.841 118.841 114.030 4.811 RESID 59 (S): HA 4.584 4.584 4.667 -0.083 RESID 59 (S): CA 54.332 54.332 58.467 -4.135 RESID 59 (S): CB 62.866 62.866 65.951 -3.085 RESID 59 (S): H 9.289 9.289 8.858 0.431 RESID 60 (A): N 125.034 125.034 125.410 -0.376 RESID 60 (A): HA 4.726 4.726 4.905 -0.179 RESID 60 (A): CB 20.233 20.233 20.129 0.104 RESID 60 (A): H 7.473 7.473 8.607 -1.134 RESID 61 (G): N 109.267 109.267 109.655 -0.388 RESID 61 (G): CA 41.504 41.504 47.204 -5.700 RESID 61 (G): H 9.368 9.368 8.110 1.258 RESID 62 (D): N 121.898 121.898 122.350 -0.452 RESID 62 (D): HA 4.673 4.673 4.897 -0.224 RESID 62 (D): CB 38.468 38.468 42.931 -4.463 RESID 62 (D): H 9.236 9.236 8.520 0.716 RESID 63 (G): N 111.438 111.438 108.305 3.133 RESID 63 (G): CA 43.099 43.099 44.838 -1.739 RESID 63 (G): H 8.774 8.774 7.710 1.064 RESID 64 (L): N 125.900 125.900 122.822 3.078 RESID 64 (L): HA 4.169 4.169 4.177 -0.008 RESID 64 (L): CA 56.103 56.103 57.531 -1.428 RESID 64 (L): CB 40.431 40.431 42.543 -2.112 RESID 64 (L): H 7.483 7.483 7.619 -0.136 RESID 65 (R): N 111.696 111.696 115.676 -3.980 RESID 65 (R): HA 4.057 4.057 4.583 -0.526 RESID 65 (R): CA 51.787 51.787 55.405 -3.618 RESID 65 (R): CB 26.474 26.474 28.763 -2.289 RESID 65 (R): H 8.071 8.071 7.881 0.190 RESID 66 (D): N 120.559 120.559 121.332 -0.773 RESID 66 (D): HA 4.121 4.121 4.797 -0.676 RESID 66 (D): CA 53.462 53.462 53.726 -0.264 RESID 66 (D): CB 37.557 37.557 43.503 -5.946 RESID 66 (D): H 7.293 7.293 7.845 -0.552 RESID 67 (G): N 110.131 110.131 111.457 -1.326 RESID 67 (G): CA 43.985 43.985 45.829 -1.844 RESID 67 (G): H 8.695 8.695 8.604 0.091 RESID 68 (A): N 123.462 123.462 120.328 3.134 RESID 68 (A): HA 4.385 4.385 4.803 -0.418 RESID 68 (A): CA 49.065 49.065 51.553 -2.488 RESID 68 (A): CB 19.402 19.402 22.002 -2.600 RESID 68 (A): H 8.058 8.058 7.406 0.652 RESID 69 (D): N 116.343 116.343 118.741 -2.398 RESID 69 (D): HA 4.524 4.524 4.567 -0.043 RESID 69 (D): CA 51.240 51.240 53.410 -2.170 RESID 69 (D): CB 39.076 39.076 42.825 -3.749 RESID 69 (D): H 8.721 8.721 8.593 0.128 RESID 70 (F): N 113.658 113.658 120.191 -6.533 RESID 70 (F): HA 4.648 4.648 4.765 -0.117 RESID 70 (F): CA 52.114 52.114 55.352 -3.238 RESID 70 (F): CB 38.375 38.375 40.281 -1.906 RESID 70 (F): H 5.865 5.865 7.212 -1.347 RESID 71 (L): N 119.766 119.766 120.257 -0.491 RESID 71 (L): HA 4.915 4.915 4.752 0.163 RESID 71 (L): CA 50.797 50.797 53.471 -2.674 RESID 71 (L): CB 41.482 41.482 46.690 -5.207 RESID 71 (L): H 7.964 7.964 8.182 -0.218 RESID 72 (I): N 123.675 123.675 121.533 2.142 RESID 72 (I): HA 4.728 4.728 5.002 -0.274 RESID 72 (I): CB 36.921 36.921 40.879 -3.958 RESID 72 (I): H 9.073 9.073 8.931 0.142 RESID 73 (C): N 125.409 125.409 126.140 -0.731 RESID 73 (C): HA 5.534 5.534 5.530 0.004 RESID 73 (C): CA 54.056 54.056 56.860 -2.804 RESID 73 (C): CB 27.753 27.753 29.512 -1.759 RESID 73 (C): H 9.060 9.060 8.962 0.098 RESID 74 (V): N 114.408 114.408 119.475 -5.067 RESID 74 (V): HA 4.951 4.951 4.725 0.226 RESID 74 (V): CA 54.229 54.229 57.535 -3.305 RESID 74 (V): CB 29.675 29.675 33.691 -4.016 RESID 74 (V): H 7.938 7.938 8.768 -0.830 RESID 75 (P): HA 4.283 4.283 4.456 -0.173 RESID 75 (P): CA 60.889 60.889 62.588 -1.699 RESID 75 (P): CB 29.499 29.499 32.166 -2.667 RESID 76 (E): N 126.159 126.159 122.514 3.645 RESID 76 (E): HA 3.664 3.664 3.875 -0.211 RESID 76 (E): CA 58.112 58.112 59.688 -1.576 RESID 76 (E): CB 26.894 26.894 28.906 -2.012 RESID 76 (E): H 9.130 9.130 8.887 0.243 RESID 77 (E): N 117.145 117.145 120.338 -3.193 RESID 77 (E): HA 4.100 4.100 4.119 -0.019 RESID 77 (E): CA 55.734 55.734 58.731 -2.998 RESID 77 (E): CB 26.315 26.315 29.344 -3.029 RESID 77 (E): H 9.350 9.350 8.835 0.515 RESID 78 (A): N 120.398 120.398 120.627 -0.229 RESID 78 (A): HA 4.699 4.699 4.472 0.227 RESID 78 (A): CB 18.962 18.962 18.840 0.122 RESID 78 (A): H 8.044 8.044 7.743 0.301 RESID 79 (L): N 122.497 122.497 121.595 0.902 RESID 79 (L): HA 3.710 3.710 3.887 -0.177 RESID 79 (L): CA 56.837 56.837 58.507 -1.669 RESID 79 (L): CB 40.952 40.952 41.821 -0.869 RESID 79 (L): H 7.331 7.331 7.365 -0.034 RESID 80 (D): N 116.432 116.432 118.017 -1.585 RESID 80 (D): HA 4.357 4.357 4.339 0.018 RESID 80 (D): CA 54.751 54.751 57.263 -2.512 RESID 80 (D): CB 38.534 38.534 40.604 -2.070 RESID 80 (D): H 8.305 8.305 8.537 -0.232 RESID 81 (R): N 119.433 119.433 119.452 -0.019 RESID 81 (R): HA 3.894 3.894 4.078 -0.184 RESID 81 (R): CA 56.473 56.473 59.644 -3.171 RESID 81 (R): CB 27.481 27.481 30.302 -2.821 RESID 81 (R): H 7.638 7.638 8.025 -0.387 RESID 82 (Y): N 116.397 116.397 118.008 -1.611 RESID 82 (Y): HA 3.830 3.830 4.294 -0.464 RESID 82 (Y): CA 61.170 61.170 61.399 -0.229 RESID 82 (Y): CB 37.031 37.031 38.259 -1.228 RESID 82 (Y): H 8.198 8.198 8.612 -0.414 RESID 83 (R): N 113.114 113.114 119.090 -5.976 RESID 83 (R): HA 3.728 3.728 4.066 -0.338 RESID 83 (R): CA 58.115 58.115 59.837 -1.722 RESID 83 (R): CB 28.107 28.107 30.147 -2.040 RESID 83 (R): H 8.151 8.151 8.080 0.071 RESID 84 (R): N 111.791 111.791 115.526 -3.735 RESID 84 (R): HA 4.386 4.386 4.277 0.109 RESID 84 (R): CA 52.335 52.335 56.613 -4.278 RESID 84 (R): CB 27.987 27.987 30.029 -2.042 RESID 84 (R): H 7.571 7.571 7.929 -0.358 RESID 85 (D): N 123.157 123.157 119.630 3.527 RESID 85 (D): HA 4.373 4.373 4.633 -0.260 RESID 85 (D): CA 52.852 52.852 54.376 -1.524 RESID 85 (D): CB 42.482 42.482 42.234 0.248 RESID 85 (D): H 7.200 7.200 7.727 -0.527 RESID 86 (Y): N 123.389 123.389 120.612 2.777 RESID 86 (Y): HA 4.092 4.092 4.340 -0.248 RESID 86 (Y): CA 58.674 58.674 61.294 -2.620 RESID 86 (Y): CB 35.801 35.801 39.181 -3.380 RESID 86 (Y): H 8.440 8.440 8.428 0.012 RESID 87 (F): N 117.092 117.092 118.353 -1.261 RESID 87 (F): HA 4.378 4.378 4.266 0.112 RESID 87 (F): CA 57.433 57.433 60.217 -2.784 RESID 87 (F): CB 37.442 37.442 39.858 -2.416 RESID 87 (F): H 7.931 7.931 8.312 -0.381 RESID 88 (W): N 121.396 121.396 118.902 2.494 RESID 88 (W): HA 3.798 3.798 4.460 -0.662 RESID 88 (W): CA 59.544 59.544 60.724 -1.180 RESID 88 (W): CB 26.293 26.293 29.006 -2.713 RESID 88 (W): H 9.757 9.757 8.889 0.868 RESID 89 (Q): N 117.760 117.760 118.979 -1.219 RESID 89 (Q): HA 4.393 4.393 3.936 0.457 RESID 89 (Q): CA 55.882 55.882 59.132 -3.250 RESID 89 (Q): CB 30.198 30.198 27.915 2.283 RESID 89 (Q): H 8.490 8.490 8.302 0.188 RESID 90 (T): N 118.285 118.285 114.825 3.460 RESID 90 (T): HA 3.686 3.686 3.955 -0.269 RESID 90 (T): CA 62.770 62.770 65.308 -2.538 RESID 90 (T): CB 66.664 66.664 68.654 -1.990 RESID 90 (T): H 7.932 7.932 8.082 -0.150 RESID 91 (Y): N 118.448 118.448 119.306 -0.858 RESID 91 (Y): HA 4.975 4.975 4.868 0.107 RESID 91 (Y): CA 55.511 55.511 58.332 -2.821 RESID 91 (Y): CB 37.126 37.126 37.889 -0.763 RESID 91 (Y): H 8.009 8.009 7.591 0.418 RESID 92 (A): N 122.351 122.351 121.704 0.647 RESID 92 (A): HA 3.843 3.843 4.331 -0.488 RESID 92 (A): CA 54.108 54.108 53.293 0.815 RESID 92 (A): CB 16.505 16.505 17.414 -0.909 RESID 92 (A): H 7.665 7.665 7.619 0.046 RESID 93 (A): N 117.548 117.548 121.063 -3.515 RESID 93 (A): HA 3.702 3.702 3.920 -0.218 RESID 93 (A): CA 51.371 51.371 52.936 -1.565 RESID 93 (A): CB 14.292 14.292 18.239 -3.947 RESID 93 (A): H 8.275 8.275 7.894 0.381 RESID 94 (W): N 115.303 115.303 115.238 0.065 RESID 94 (W): HA 4.669 4.669 4.934 -0.265 RESID 94 (W): CB 26.912 26.912 30.164 -3.252 RESID 94 (W): H 8.203 8.203 7.893 0.310 RESID 95 (I): N 120.680 120.680 120.992 -0.312 RESID 95 (I): HA 5.325 5.325 4.543 0.782 RESID 95 (I): CA 57.930 57.930 61.218 -3.288 RESID 95 (I): CB 36.508 36.508 38.940 -2.432 RESID 95 (I): H 7.153 7.153 7.613 -0.460 RESID 96 (Q): N 128.223 128.223 125.307 2.916 RESID 96 (Q): HA 4.691 4.691 4.927 -0.236 RESID 96 (Q): CB 28.885 28.885 29.614 -0.729 RESID 96 (Q): H 9.189 9.189 8.781 0.408 RESID 97 (P): HA 4.833 4.833 4.868 -0.035 RESID 97 (P): CA 59.122 59.122 62.657 -3.535 RESID 97 (P): CB 29.515 29.515 32.700 -3.185 RESID 98 (M): N 120.815 120.815 119.376 1.439 RESID 98 (M): HA 4.116 4.116 4.681 -0.565 RESID 98 (M): CA 52.944 52.944 56.117 -3.173 RESID 98 (M): CB 30.981 30.981 34.341 -3.360 RESID 98 (M): H 8.551 8.551 7.959 0.592 RESID 99 (E): N 124.677 124.677 119.025 5.652 RESID 99 (E): HA 4.220 4.220 4.540 -0.320 RESID 99 (E): CA 53.952 53.952 55.718 -1.766 RESID 99 (E): CB 27.803 27.803 32.028 -4.225 RESID 99 (E): H 8.532 8.532 8.400 0.132 N HA C CA CB H RESID 3 (H): ----- -0.141 ----- -2.310 -4.030 ----- RESID 4 (E): 0.361 -0.201 ----- -1.364 -1.421 -0.240 RESID 5 (G): 0.490 ----- ----- -2.346 ----- 0.999 RESID 6 (E): -4.790 -0.128 ----- -1.207 -3.638 -0.324 RESID 7 (P): ----- 0.205 ----- -2.052 -0.548 ----- RESID 8 (V): 2.025 0.198 ----- -1.259 -4.855 0.447 RESID 9 (V): 0.162 -0.364 ----- -1.969 0.224 -0.917 RESID 10 (G): 2.761 ----- ----- -2.221 ----- 0.301 RESID 11 (M): 0.823 ----- ----- -4.758 -1.141 0.452 RESID 12 (D): -2.265 0.055 ----- ----- -2.668 0.219 RESID 13 (K): -2.713 -0.051 ----- -4.539 -0.720 -0.002 RESID 14 (S): 1.863 -0.354 ----- -1.826 -3.056 0.160 RESID 15 (L): -2.052 -0.671 ----- -1.281 -2.958 -1.193 RESID 16 (F): -4.424 0.107 ----- -3.141 -0.489 -0.476 RESID 17 (A): -0.654 -0.363 ----- -1.733 -2.442 -0.576 RESID 18 (G): -1.781 ----- ----- -2.071 ----- 0.070 RESID 19 (N): -3.310 -0.118 ----- ----- -3.096 0.208 RESID 20 (T): 0.619 -0.353 ----- -1.865 -2.363 -0.129 RESID 21 (V): -1.831 -0.112 ----- -2.121 -1.238 0.271 RESID 22 (I): -1.896 -0.584 ----- 0.542 -1.696 -0.250 RESID 23 (R): -3.512 0.645 ----- -4.309 0.011 -0.250 RESID 24 (E): 1.678 0.106 ----- -3.257 -2.521 -0.293 RESID 25 (I): -5.940 -0.291 ----- -2.838 0.200 -1.075 RESID 26 (T): -0.621 0.540 ----- -5.201 -2.147 -0.335 RESID 27 (V): 0.155 -0.088 ----- -2.464 -4.766 0.362 RESID 28 (Q): 9.160 -0.595 ----- ----- -4.513 0.319 RESID 29 (P): ----- 0.281 ----- -1.608 -1.927 ----- RESID 30 (N): -0.778 0.124 ----- -2.858 -2.445 -0.254 RESID 31 (I): -0.826 0.134 ----- -2.996 -2.026 0.192 RESID 32 (G): 5.073 ----- ----- -2.495 ----- 0.487 RESID 33 (L): -1.110 -0.674 ----- -0.779 -2.651 -0.489 RESID 34 (L): -1.326 0.308 ----- -3.456 -3.445 -0.056 RESID 35 (Y): 0.309 -0.476 ----- -0.264 -2.717 -1.030 RESID 36 (D): -0.071 -0.597 ----- -2.099 -2.630 0.007 RESID 37 (G): -4.910 ----- ----- -0.865 ----- -0.693 RESID 38 (M): 0.950 -0.272 ----- -3.022 -2.949 0.587 RESID 39 (F): 2.682 0.188 ----- -2.777 -0.966 0.808 RESID 40 (S): -3.299 0.004 ----- -3.370 -2.890 -0.510 RESID 41 (G): 1.192 ----- ----- -2.941 ----- 0.630 RESID 42 (C): -1.281 0.164 ----- ----- -1.627 -0.220 RESID 43 (T): -1.952 -0.311 ----- -2.800 -2.903 -0.771 RESID 44 (A): -0.446 -0.142 ----- -2.668 -2.560 0.617 RESID 45 (L): -1.124 -0.937 ----- 0.103 -3.644 -0.925 RESID 46 (E): 5.701 -0.168 ----- -1.393 -2.136 0.776 RESID 47 (K): -3.721 0.116 ----- -2.652 -2.076 -1.215 RESID 48 (L): -0.069 -0.516 ----- -3.730 -2.434 -0.045 RESID 49 (I): 1.724 -0.519 ----- -2.449 -3.632 0.992 RESID 50 (L): 3.786 -0.650 ----- -3.641 -6.515 -0.202 RESID 51 (T): -3.397 -0.368 ----- -3.032 -3.069 -1.454 RESID 52 (G): -0.883 ----- ----- -1.800 ----- 0.711 RESID 53 (E): -2.696 -0.163 ----- -3.917 -2.782 -0.111 RESID 54 (D): 3.354 0.063 ----- -4.082 -3.490 0.332 RESID 55 (P): ----- 0.637 ----- -3.152 -1.242 ----- RESID 56 (S): -5.657 0.221 ----- -2.946 -1.804 -0.751 RESID 57 (A): 0.732 -0.017 ----- -3.631 -2.165 0.424 RESID 58 (Y): 0.301 0.123 ----- -3.544 -2.397 -0.032 RESID 59 (S): 4.811 -0.083 ----- -4.135 -3.085 0.431 RESID 60 (A): -0.376 -0.179 ----- ----- 0.104 -1.134 RESID 61 (G): -0.388 ----- ----- -5.700 ----- 1.258 RESID 62 (D): -0.452 -0.224 ----- ----- -4.463 0.716 RESID 63 (G): 3.133 ----- ----- -1.739 ----- 1.064 RESID 64 (L): 3.078 -0.008 ----- -1.428 -2.112 -0.136 RESID 65 (R): -3.980 -0.526 ----- -3.618 -2.289 0.190 RESID 66 (D): -0.773 -0.676 ----- -0.264 -5.946 -0.552 RESID 67 (G): -1.326 ----- ----- -1.844 ----- 0.091 RESID 68 (A): 3.134 -0.418 ----- -2.488 -2.600 0.652 RESID 69 (D): -2.398 -0.043 ----- -2.170 -3.749 0.128 RESID 70 (F): -6.533 -0.117 ----- -3.238 -1.906 -1.347 RESID 71 (L): -0.491 0.163 ----- -2.674 -5.207 -0.218 RESID 72 (I): 2.142 -0.274 ----- ----- -3.958 0.142 RESID 73 (C): -0.731 0.004 ----- -2.804 -1.759 0.098 RESID 74 (V): -5.067 0.226 ----- -3.305 -4.016 -0.830 RESID 75 (P): ----- -0.173 ----- -1.699 -2.667 ----- RESID 76 (E): 3.645 -0.211 ----- -1.576 -2.012 0.243 RESID 77 (E): -3.193 -0.019 ----- -2.998 -3.029 0.515 RESID 78 (A): -0.229 0.227 ----- ----- 0.122 0.301 RESID 79 (L): 0.902 -0.177 ----- -1.669 -0.869 -0.034 RESID 80 (D): -1.585 0.018 ----- -2.512 -2.070 -0.232 RESID 81 (R): -0.019 -0.184 ----- -3.171 -2.821 -0.387 RESID 82 (Y): -1.611 -0.464 ----- -0.229 -1.228 -0.414 RESID 83 (R): -5.976 -0.338 ----- -1.722 -2.040 0.071 RESID 84 (R): -3.735 0.109 ----- -4.278 -2.042 -0.358 RESID 85 (D): 3.527 -0.260 ----- -1.524 0.248 -0.527 RESID 86 (Y): 2.777 -0.248 ----- -2.620 -3.380 0.012 RESID 87 (F): -1.261 0.112 ----- -2.784 -2.416 -0.381 RESID 88 (W): 2.494 -0.662 ----- -1.180 -2.713 0.868 RESID 89 (Q): -1.219 0.457 ----- -3.250 2.283 0.188 RESID 90 (T): 3.460 -0.269 ----- -2.538 -1.990 -0.150 RESID 91 (Y): -0.858 0.107 ----- -2.821 -0.763 0.418 RESID 92 (A): 0.647 -0.488 ----- 0.815 -0.909 0.046 RESID 93 (A): -3.515 -0.218 ----- -1.565 -3.947 0.381 RESID 94 (W): 0.065 -0.265 ----- ----- -3.252 0.310 RESID 95 (I): -0.312 0.782 ----- -3.288 -2.432 -0.460 RESID 96 (Q): 2.916 -0.236 ----- ----- -0.729 0.408 RESID 97 (P): ----- -0.035 ----- -3.535 -3.185 ----- RESID 98 (M): 1.439 -0.565 ----- -3.173 -3.360 0.592 RESID 99 (E): 5.652 -0.320 ----- -1.766 -4.225 0.132 DATA CS_STAT_INFO N RMS: 2.905 ppm Count: 91 Average Difference: 0.282 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 87 Average Difference: 0.141 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.737 ppm Count: 88 Average Difference: 2.464 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 2.833 ppm Count: 88 Average Difference: 2.433 +/- 1.461 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 91 Average Difference: 0.026 +/- 0.577 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.574 -0.201 RESID 2 (S): CA 55.756 55.756 58.007 -2.251 RESID 2 (S): CB 61.143 61.143 64.811 -3.668 RESID 3 (H): HA 4.613 4.613 4.984 -0.371 RESID 3 (H): CA 52.991 52.991 55.749 -2.758 RESID 3 (H): CB 26.607 26.607 29.672 -3.065 RESID 4 (E): N 122.124 122.124 120.067 2.057 RESID 4 (E): HA 4.171 4.171 4.388 -0.217 RESID 4 (E): CA 54.441 54.441 56.369 -1.928 RESID 4 (E): CB 27.585 27.585 31.914 -4.329 RESID 4 (E): H 8.415 8.415 7.681 0.734 RESID 5 (G): N 110.434 110.434 110.555 -0.121 RESID 5 (G): CA 42.610 42.610 44.911 -2.301 RESID 5 (G): H 8.488 8.488 8.427 0.061 RESID 6 (E): N 121.376 121.376 122.500 -1.124 RESID 6 (E): HA 4.560 4.560 4.540 0.020 RESID 6 (E): CA 51.629 51.629 53.539 -1.910 RESID 6 (E): CB 26.998 26.998 29.417 -2.419 RESID 6 (E): H 7.954 7.954 8.496 -0.542 RESID 7 (P): HA 4.464 4.464 4.129 0.335 RESID 7 (P): CA 60.517 60.517 62.903 -2.386 RESID 7 (P): CB 29.486 29.486 31.221 -1.735 RESID 8 (V): N 120.493 120.493 121.000 -0.507 RESID 8 (V): HA 4.387 4.387 4.139 0.248 RESID 8 (V): CA 58.483 58.483 59.850 -1.367 RESID 8 (V): CB 31.177 31.177 35.475 -4.298 RESID 8 (V): H 8.177 8.177 7.442 0.735 RESID 9 (V): N 124.516 124.516 124.795 -0.279 RESID 9 (V): HA 4.024 4.024 4.351 -0.327 RESID 9 (V): CA 60.336 60.336 62.473 -2.137 RESID 9 (V): CB 29.995 29.995 29.447 0.548 RESID 9 (V): H 8.246 8.246 8.846 -0.600 RESID 10 (G): N 114.968 114.968 114.204 0.764 RESID 10 (G): CA 42.318 42.318 43.769 -1.451 RESID 10 (G): H 8.595 8.595 7.798 0.797 RESID 11 (M): N 120.532 120.532 118.108 2.424 RESID 11 (M): CA 53.802 53.802 58.123 -4.321 RESID 11 (M): CB 30.698 30.698 32.419 -1.721 RESID 11 (M): H 8.320 8.320 8.482 -0.162 RESID 12 (D): N 120.515 120.515 119.205 1.310 RESID 12 (D): HA 4.637 4.637 4.686 -0.049 RESID 12 (D): CB 38.090 38.090 41.510 -3.420 RESID 12 (D): H 8.261 8.261 8.169 0.092 RESID 13 (K): N 123.685 123.685 127.538 -3.853 RESID 13 (K): HA 4.623 4.623 4.687 -0.064 RESID 13 (K): CA 50.898 50.898 56.350 -5.452 RESID 13 (K): CB 30.003 30.003 30.384 -0.381 RESID 13 (K): H 8.579 8.579 8.696 -0.117 RESID 14 (S): N 115.048 115.048 116.739 -1.691 RESID 14 (S): HA 4.447 4.447 4.888 -0.441 RESID 14 (S): CA 56.917 56.917 58.882 -1.965 RESID 14 (S): CB 61.536 61.536 65.044 -3.508 RESID 14 (S): H 8.507 8.507 8.473 0.034 RESID 15 (L): N 119.294 119.294 122.139 -2.845 RESID 15 (L): HA 3.989 3.989 4.581 -0.592 RESID 15 (L): CA 53.219 53.219 54.792 -1.573 RESID 15 (L): CB 39.813 39.813 41.737 -1.924 RESID 15 (L): H 6.908 6.908 8.419 -1.511 RESID 16 (F): N 117.103 117.103 120.838 -3.735 RESID 16 (F): HA 4.397 4.397 4.603 -0.206 RESID 16 (F): CA 56.719 56.719 59.131 -2.412 RESID 16 (F): CB 37.917 37.917 39.462 -1.545 RESID 16 (F): H 7.658 7.658 8.110 -0.452 RESID 17 (A): N 120.694 120.694 120.399 0.295 RESID 17 (A): HA 3.964 3.964 4.482 -0.518 RESID 17 (A): CA 51.840 51.840 52.180 -0.340 RESID 17 (A): CB 15.004 15.004 17.268 -2.264 RESID 17 (A): H 7.514 7.514 7.937 -0.423 RESID 18 (G): N 110.007 110.007 106.313 3.694 RESID 18 (G): CA 43.150 43.150 44.850 -1.700 RESID 18 (G): H 8.204 8.204 7.866 0.338 RESID 19 (N): N 119.323 119.323 119.497 -0.174 RESID 19 (N): HA 4.733 4.733 4.991 -0.258 RESID 19 (N): CB 36.020 36.020 40.344 -4.324 RESID 19 (N): H 8.124 8.124 7.609 0.515 RESID 20 (T): N 116.844 116.844 116.160 0.684 RESID 20 (T): HA 4.243 4.243 4.253 -0.010 RESID 20 (T): CA 60.224 60.224 62.368 -2.144 RESID 20 (T): CB 66.167 66.167 68.454 -2.287 RESID 20 (T): H 8.400 8.400 8.708 -0.308 RESID 21 (V): N 117.661 117.661 118.292 -0.631 RESID 21 (V): HA 4.161 4.161 4.205 -0.044 RESID 21 (V): CA 59.739 59.739 61.130 -1.391 RESID 21 (V): CB 31.224 31.224 32.925 -1.701 RESID 21 (V): H 8.412 8.412 7.476 0.936 RESID 22 (I): N 120.465 120.465 123.635 -3.170 RESID 22 (I): HA 3.873 3.873 4.213 -0.340 RESID 22 (I): CA 59.860 59.860 60.459 -0.599 RESID 22 (I): CB 37.052 37.052 37.421 -0.369 RESID 22 (I): H 7.300 7.300 7.499 -0.199 RESID 23 (R): N 122.168 122.168 126.992 -4.824 RESID 23 (R): HA 4.940 4.940 4.402 0.538 RESID 23 (R): CA 54.175 54.175 57.679 -3.505 RESID 23 (R): CB 30.921 30.921 30.916 0.005 RESID 23 (R): H 8.328 8.328 8.413 -0.085 RESID 24 (E): N 117.968 117.968 117.012 0.956 RESID 24 (E): HA 5.100 5.100 4.930 0.170 RESID 24 (E): CA 51.948 51.948 54.937 -2.989 RESID 24 (E): CB 30.737 30.737 33.288 -2.551 RESID 24 (E): H 7.474 7.474 7.709 -0.235 RESID 25 (I): N 121.135 121.135 124.861 -3.726 RESID 25 (I): HA 4.205 4.205 4.443 -0.238 RESID 25 (I): CA 57.149 57.149 60.025 -2.876 RESID 25 (I): CB 39.882 39.882 39.577 0.305 RESID 25 (I): H 7.591 7.591 8.285 -0.694 RESID 26 (T): N 122.935 122.935 123.728 -0.793 RESID 26 (T): HA 4.999 4.999 4.321 0.678 RESID 26 (T): CA 59.185 59.185 64.696 -5.511 RESID 26 (T): CB 67.259 67.259 69.308 -2.049 RESID 26 (T): H 8.243 8.243 8.558 -0.315 RESID 27 (V): N 124.220 124.220 122.826 1.394 RESID 27 (V): HA 4.421 4.421 4.523 -0.102 RESID 27 (V): CA 58.144 58.144 60.015 -1.871 RESID 27 (V): CB 30.727 30.727 35.544 -4.817 RESID 27 (V): H 9.216 9.216 8.212 1.004 RESID 28 (Q): N 129.280 129.280 120.485 8.795 RESID 28 (Q): HA 4.702 4.702 5.297 -0.595 RESID 28 (Q): CB 25.480 25.480 30.738 -5.258 RESID 28 (Q): H 8.782 8.782 8.647 0.135 RESID 29 (P): HA 3.457 3.457 3.188 0.269 RESID 29 (P): CA 60.712 60.712 62.755 -2.043 RESID 29 (P): CB 30.122 30.122 32.125 -2.003 RESID 30 (N): N 113.396 113.396 117.617 -4.221 RESID 30 (N): HA 4.329 4.329 4.150 0.179 RESID 30 (N): CA 51.999 51.999 54.550 -2.551 RESID 30 (N): CB 34.627 34.627 37.482 -2.855 RESID 30 (N): H 8.199 8.199 8.333 -0.134 RESID 31 (I): N 115.907 115.907 120.152 -4.245 RESID 31 (I): HA 4.395 4.395 4.373 0.022 RESID 31 (I): CA 57.434 57.434 59.820 -2.386 RESID 31 (I): CB 36.859 36.859 37.597 -0.738 RESID 31 (I): H 8.201 8.201 8.102 0.099 RESID 32 (G): N 111.217 111.217 110.054 1.163 RESID 32 (G): CA 41.729 41.729 44.702 -2.973 RESID 32 (G): H 7.998 7.998 7.995 0.003 RESID 33 (L): N 120.007 120.007 120.223 -0.216 RESID 33 (L): HA 3.880 3.880 4.719 -0.839 RESID 33 (L): CA 53.595 53.595 53.967 -0.372 RESID 33 (L): CB 40.528 40.528 43.966 -3.438 RESID 33 (L): H 7.820 7.820 8.399 -0.579 RESID 34 (L): N 128.106 128.106 129.358 -1.252 RESID 34 (L): HA 4.485 4.485 4.128 0.357 RESID 34 (L): CA 51.078 51.078 53.988 -2.910 RESID 34 (L): CB 37.447 37.447 39.359 -1.912 RESID 34 (L): H 8.551 8.551 8.750 -0.199 RESID 35 (Y): N 121.473 121.473 119.665 1.808 RESID 35 (Y): HA 4.240 4.240 4.352 -0.112 RESID 35 (Y): CA 53.814 53.814 56.004 -2.190 RESID 35 (Y): CB 36.868 36.868 38.936 -2.068 RESID 35 (Y): H 6.363 6.363 7.759 -1.396 RESID 36 (D): N 119.590 119.590 119.978 -0.388 RESID 36 (D): HA 3.980 3.980 4.659 -0.679 RESID 36 (D): CA 52.760 52.760 54.166 -1.406 RESID 36 (D): CB 37.119 37.119 39.599 -2.480 RESID 36 (D): H 8.573 8.573 8.568 0.005 RESID 37 (G): N 108.636 108.636 112.322 -3.686 RESID 37 (G): CA 44.335 44.335 45.030 -0.695 RESID 37 (G): H 7.903 7.903 8.333 -0.430 RESID 38 (M): N 120.339 120.339 121.092 -0.753 RESID 38 (M): HA 3.631 3.631 3.710 -0.079 RESID 38 (M): CA 56.101 56.101 58.160 -2.059 RESID 38 (M): CB 29.166 29.166 31.540 -2.374 RESID 38 (M): H 7.873 7.873 7.010 0.863 RESID 39 (F): N 115.430 115.430 110.246 5.184 RESID 39 (F): HA 4.908 4.908 4.883 0.025 RESID 39 (F): CA 52.898 52.898 54.063 -1.165 RESID 39 (F): CB 36.647 36.647 38.072 -1.425 RESID 39 (F): H 8.504 8.504 7.433 1.071 RESID 40 (S): N 113.647 113.647 117.383 -3.736 RESID 40 (S): HA 4.238 4.238 4.373 -0.135 RESID 40 (S): CA 56.954 56.954 59.820 -2.866 RESID 40 (S): CB 60.458 60.458 62.176 -1.718 RESID 40 (S): H 7.264 7.264 7.874 -0.610 RESID 41 (G): N 115.225 115.225 116.150 -0.925 RESID 41 (G): CA 42.941 42.941 44.990 -2.050 RESID 41 (G): H 9.110 9.110 8.707 0.403 RESID 42 (C): N 120.385 120.385 123.665 -3.280 RESID 42 (C): HA 4.761 4.761 4.582 0.179 RESID 42 (C): CB 23.867 23.867 25.065 -1.198 RESID 42 (C): H 7.929 7.929 8.497 -0.568 RESID 43 (T): N 113.920 113.920 116.676 -2.756 RESID 43 (T): HA 3.863 3.863 4.114 -0.251 RESID 43 (T): CA 61.663 61.663 64.353 -2.690 RESID 43 (T): CB 66.027 66.027 69.041 -3.014 RESID 43 (T): H 7.495 7.495 8.053 -0.558 RESID 44 (A): N 123.479 123.479 123.368 0.111 RESID 44 (A): HA 4.477 4.477 4.605 -0.128 RESID 44 (A): CA 48.198 48.198 51.198 -3.000 RESID 44 (A): CB 17.096 17.096 19.376 -2.280 RESID 44 (A): H 8.551 8.551 8.131 0.420 RESID 45 (L): N 121.070 121.070 121.341 -0.271 RESID 45 (L): HA 3.981 3.981 4.869 -0.888 RESID 45 (L): CA 53.838 53.838 53.751 0.087 RESID 45 (L): CB 40.243 40.243 42.939 -2.696 RESID 45 (L): H 6.819 6.819 7.639 -0.820 RESID 46 (E): N 128.627 128.627 124.468 4.159 RESID 46 (E): HA 4.511 4.511 4.577 -0.066 RESID 46 (E): CA 54.357 54.357 56.093 -1.736 RESID 46 (E): CB 29.883 29.883 31.312 -1.429 RESID 46 (E): H 9.401 9.401 8.773 0.628 RESID 47 (K): N 116.297 116.297 119.597 -3.300 RESID 47 (K): HA 5.128 5.128 5.068 0.060 RESID 47 (K): CA 52.808 52.808 55.303 -2.495 RESID 47 (K): CB 35.325 35.325 37.154 -1.829 RESID 47 (K): H 7.171 7.171 8.130 -0.959 RESID 48 (L): N 125.474 125.474 122.853 2.621 RESID 48 (L): HA 4.403 4.403 4.890 -0.487 RESID 48 (L): CA 50.489 50.489 54.574 -4.085 RESID 48 (L): CB 41.991 41.991 46.189 -4.198 RESID 48 (L): H 8.715 8.715 8.734 -0.019 RESID 49 (I): N 127.246 127.246 122.494 4.752 RESID 49 (I): HA 4.145 4.145 4.920 -0.775 RESID 49 (I): CA 58.314 58.314 59.409 -1.095 RESID 49 (I): CB 36.125 36.125 42.061 -5.936 RESID 49 (I): H 9.131 9.131 8.527 0.604 RESID 50 (L): N 128.685 128.685 122.106 6.579 RESID 50 (L): HA 4.417 4.417 5.028 -0.611 RESID 50 (L): CA 50.414 50.414 53.934 -3.520 RESID 50 (L): CB 36.390 36.390 44.905 -8.515 RESID 50 (L): H 8.553 8.553 8.363 0.190 RESID 51 (T): N 109.751 109.751 113.731 -3.980 RESID 51 (T): HA 3.935 3.935 4.472 -0.537 RESID 51 (T): CA 60.194 60.194 61.657 -1.463 RESID 51 (T): CB 66.107 66.107 68.189 -2.082 RESID 51 (T): H 6.964 6.964 8.742 -1.778 RESID 52 (G): N 108.656 108.656 109.854 -1.198 RESID 52 (G): CA 42.432 42.432 44.324 -1.891 RESID 52 (G): H 8.409 8.409 7.448 0.961 RESID 53 (E): N 119.733 119.733 119.055 0.678 RESID 53 (E): HA 4.061 4.061 4.573 -0.512 RESID 53 (E): CA 54.296 54.296 55.919 -1.623 RESID 53 (E): CB 27.425 27.425 31.089 -3.664 RESID 53 (E): H 8.741 8.741 8.913 -0.172 RESID 54 (D): N 118.231 118.231 116.541 1.690 RESID 54 (D): HA 5.035 5.035 4.440 0.595 RESID 54 (D): CA 46.882 46.882 51.187 -4.305 RESID 54 (D): CB 39.822 39.822 43.483 -3.662 RESID 54 (D): H 8.309 8.309 7.438 0.871 RESID 55 (P): HA 3.920 3.920 4.186 -0.266 RESID 55 (P): CA 61.140 61.140 64.709 -3.569 RESID 55 (P): CB 30.606 30.606 32.287 -1.681 RESID 56 (S): N 108.966 108.966 114.957 -5.991 RESID 56 (S): HA 4.494 4.494 4.508 -0.014 RESID 56 (S): CA 57.752 57.752 59.682 -1.930 RESID 56 (S): CB 60.574 60.574 62.950 -2.376 RESID 56 (S): H 7.998 7.998 8.370 -0.372 RESID 57 (A): N 123.346 123.346 122.318 1.028 RESID 57 (A): HA 4.197 4.197 4.272 -0.075 RESID 57 (A): CA 49.452 49.452 52.496 -3.044 RESID 57 (A): CB 17.341 17.341 19.515 -2.174 RESID 57 (A): H 7.770 7.770 7.603 0.167 RESID 58 (Y): N 118.640 118.640 116.826 1.814 RESID 58 (Y): HA 4.844 4.844 4.827 0.017 RESID 58 (Y): CA 54.841 54.841 58.292 -3.451 RESID 58 (Y): CB 39.626 39.626 42.993 -3.368 RESID 58 (Y): H 7.878 7.878 7.729 0.149 RESID 59 (S): N 118.841 118.841 115.741 3.100 RESID 59 (S): HA 4.584 4.584 4.981 -0.397 RESID 59 (S): CA 54.332 54.332 57.740 -3.408 RESID 59 (S): CB 62.866 62.866 65.672 -2.806 RESID 59 (S): H 9.289 9.289 8.703 0.586 RESID 60 (A): N 125.034 125.034 121.743 3.291 RESID 60 (A): HA 4.726 4.726 4.842 -0.116 RESID 60 (A): CB 20.233 20.233 20.916 -0.683 RESID 60 (A): H 7.473 7.473 8.375 -0.902 RESID 61 (G): N 109.267 109.267 106.726 2.541 RESID 61 (G): CA 41.504 41.504 45.129 -3.625 RESID 61 (G): H 9.368 9.368 8.285 1.083 RESID 62 (D): N 121.898 121.898 122.131 -0.233 RESID 62 (D): HA 4.673 4.673 4.627 0.046 RESID 62 (D): CB 38.468 38.468 40.984 -2.516 RESID 62 (D): H 9.236 9.236 8.520 0.716 RESID 63 (G): N 111.438 111.438 106.175 5.263 RESID 63 (G): CA 43.099 43.099 44.705 -1.606 RESID 63 (G): H 8.774 8.774 7.584 1.190 RESID 64 (L): N 125.900 125.900 123.577 2.323 RESID 64 (L): HA 4.169 4.169 3.934 0.235 RESID 64 (L): CA 56.103 56.103 57.228 -1.125 RESID 64 (L): CB 40.431 40.431 42.170 -1.739 RESID 64 (L): H 7.483 7.483 7.608 -0.125 RESID 65 (R): N 111.696 111.696 111.859 -0.163 RESID 65 (R): HA 4.057 4.057 4.711 -0.654 RESID 65 (R): CA 51.787 51.787 53.983 -2.196 RESID 65 (R): CB 26.474 26.474 29.240 -2.766 RESID 65 (R): H 8.071 8.071 7.746 0.325 RESID 66 (D): N 120.559 120.559 123.701 -3.142 RESID 66 (D): HA 4.121 4.121 4.441 -0.320 RESID 66 (D): CA 53.462 53.462 56.833 -3.371 RESID 66 (D): CB 37.557 37.557 41.526 -3.969 RESID 66 (D): H 7.293 7.293 7.767 -0.474 RESID 67 (G): N 110.131 110.131 111.383 -1.252 RESID 67 (G): CA 43.985 43.985 45.491 -1.506 RESID 67 (G): H 8.695 8.695 8.537 0.158 RESID 68 (A): N 123.462 123.462 121.685 1.777 RESID 68 (A): HA 4.385 4.385 4.813 -0.428 RESID 68 (A): CA 49.065 49.065 51.317 -2.252 RESID 68 (A): CB 19.402 19.402 22.229 -2.827 RESID 68 (A): H 8.058 8.058 7.870 0.188 RESID 69 (D): N 116.343 116.343 119.034 -2.691 RESID 69 (D): HA 4.524 4.524 4.697 -0.173 RESID 69 (D): CA 51.240 51.240 54.232 -2.992 RESID 69 (D): CB 39.076 39.076 43.437 -4.361 RESID 69 (D): H 8.721 8.721 8.726 -0.005 RESID 70 (F): N 113.658 113.658 119.772 -6.114 RESID 70 (F): HA 4.648 4.648 5.153 -0.505 RESID 70 (F): CA 52.114 52.114 55.497 -3.383 RESID 70 (F): CB 38.375 38.375 41.123 -2.748 RESID 70 (F): H 5.865 5.865 7.438 -1.573 RESID 71 (L): N 119.766 119.766 120.540 -0.774 RESID 71 (L): HA 4.915 4.915 4.783 0.132 RESID 71 (L): CA 50.797 50.797 53.832 -3.035 RESID 71 (L): CB 41.482 41.482 45.493 -4.011 RESID 71 (L): H 7.964 7.964 8.193 -0.229 RESID 72 (I): N 123.675 123.675 122.950 0.725 RESID 72 (I): HA 4.728 4.728 4.701 0.027 RESID 72 (I): CB 36.921 36.921 40.691 -3.770 RESID 72 (I): H 9.073 9.073 8.986 0.087 RESID 73 (C): N 125.409 125.409 127.194 -1.785 RESID 73 (C): HA 5.534 5.534 5.347 0.187 RESID 73 (C): CA 54.056 54.056 57.546 -3.490 RESID 73 (C): CB 27.753 27.753 28.383 -0.630 RESID 73 (C): H 9.060 9.060 8.752 0.308 RESID 74 (V): N 114.408 114.408 121.390 -6.982 RESID 74 (V): HA 4.951 4.951 4.733 0.218 RESID 74 (V): CA 54.229 54.229 57.783 -3.554 RESID 74 (V): CB 29.675 29.675 33.054 -3.380 RESID 74 (V): H 7.938 7.938 8.825 -0.887 RESID 75 (P): HA 4.283 4.283 4.575 -0.292 RESID 75 (P): CA 60.889 60.889 62.949 -2.060 RESID 75 (P): CB 29.499 29.499 32.576 -3.077 RESID 76 (E): N 126.159 126.159 124.244 1.915 RESID 76 (E): HA 3.664 3.664 3.908 -0.244 RESID 76 (E): CA 58.112 58.112 59.676 -1.564 RESID 76 (E): CB 26.894 26.894 28.869 -1.975 RESID 76 (E): H 9.130 9.130 8.933 0.197 RESID 77 (E): N 117.145 117.145 120.950 -3.805 RESID 77 (E): HA 4.100 4.100 4.115 -0.015 RESID 77 (E): CA 55.734 55.734 58.167 -2.433 RESID 77 (E): CB 26.315 26.315 29.021 -2.706 RESID 77 (E): H 9.350 9.350 8.238 1.112 RESID 78 (A): N 120.398 120.398 119.155 1.243 RESID 78 (A): HA 4.699 4.699 4.291 0.408 RESID 78 (A): CB 18.962 18.962 19.230 -0.268 RESID 78 (A): H 8.044 8.044 7.699 0.345 RESID 79 (L): N 122.497 122.497 121.637 0.860 RESID 79 (L): HA 3.710 3.710 4.075 -0.365 RESID 79 (L): CA 56.837 56.837 58.391 -1.554 RESID 79 (L): CB 40.952 40.952 41.817 -0.865 RESID 79 (L): H 7.331 7.331 7.710 -0.379 RESID 80 (D): N 116.432 116.432 118.036 -1.604 RESID 80 (D): HA 4.357 4.357 4.361 -0.004 RESID 80 (D): CA 54.751 54.751 57.199 -2.448 RESID 80 (D): CB 38.534 38.534 40.512 -1.978 RESID 80 (D): H 8.305 8.305 8.590 -0.285 RESID 81 (R): N 119.433 119.433 119.693 -0.260 RESID 81 (R): HA 3.894 3.894 3.955 -0.061 RESID 81 (R): CA 56.473 56.473 59.370 -2.897 RESID 81 (R): CB 27.481 27.481 30.108 -2.627 RESID 81 (R): H 7.638 7.638 7.890 -0.252 RESID 82 (Y): N 116.397 116.397 115.088 1.309 RESID 82 (Y): HA 3.830 3.830 4.160 -0.330 RESID 82 (Y): CA 61.170 61.170 61.203 -0.033 RESID 82 (Y): CB 37.031 37.031 38.125 -1.094 RESID 82 (Y): H 8.198 8.198 8.194 0.004 RESID 83 (R): N 113.114 113.114 118.960 -5.846 RESID 83 (R): HA 3.728 3.728 4.056 -0.328 RESID 83 (R): CA 58.115 58.115 59.882 -1.767 RESID 83 (R): CB 28.107 28.107 30.084 -1.977 RESID 83 (R): H 8.151 8.151 8.088 0.063 RESID 84 (R): N 111.791 111.791 116.277 -4.486 RESID 84 (R): HA 4.386 4.386 4.208 0.178 RESID 84 (R): CA 52.335 52.335 56.965 -4.630 RESID 84 (R): CB 27.987 27.987 29.990 -2.003 RESID 84 (R): H 7.571 7.571 7.827 -0.256 RESID 85 (D): N 123.157 123.157 119.917 3.240 RESID 85 (D): HA 4.373 4.373 4.628 -0.255 RESID 85 (D): CA 52.852 52.852 54.752 -1.900 RESID 85 (D): CB 42.482 42.482 41.935 0.547 RESID 85 (D): H 7.200 7.200 7.664 -0.464 RESID 86 (Y): N 123.389 123.389 122.282 1.107 RESID 86 (Y): HA 4.092 4.092 4.711 -0.619 RESID 86 (Y): CA 58.674 58.674 59.325 -0.651 RESID 86 (Y): CB 35.801 35.801 38.920 -3.119 RESID 86 (Y): H 8.440 8.440 8.985 -0.545 RESID 87 (F): N 117.092 117.092 119.080 -1.988 RESID 87 (F): HA 4.378 4.378 4.812 -0.434 RESID 87 (F): CA 57.433 57.433 57.580 -0.147 RESID 87 (F): CB 37.442 37.442 39.610 -2.168 RESID 87 (F): H 7.931 7.931 8.153 -0.222 RESID 88 (W): N 121.396 121.396 121.646 -0.250 RESID 88 (W): HA 3.798 3.798 4.251 -0.453 RESID 88 (W): CA 59.544 59.544 60.952 -1.408 RESID 88 (W): CB 26.293 26.293 29.140 -2.847 RESID 88 (W): H 9.757 9.757 9.355 0.402 RESID 89 (Q): N 117.760 117.760 117.966 -0.206 RESID 89 (Q): HA 4.393 4.393 3.996 0.397 RESID 89 (Q): CA 55.882 55.882 58.337 -2.455 RESID 89 (Q): CB 30.198 30.198 27.692 2.506 RESID 89 (Q): H 8.490 8.490 8.093 0.397 RESID 90 (T): N 118.285 118.285 116.135 2.150 RESID 90 (T): HA 3.686 3.686 3.976 -0.290 RESID 90 (T): CA 62.770 62.770 65.397 -2.627 RESID 90 (T): CB 66.664 66.664 68.659 -1.995 RESID 90 (T): H 7.932 7.932 7.840 0.092 RESID 91 (Y): N 118.448 118.448 119.375 -0.927 RESID 91 (Y): HA 4.975 4.975 4.653 0.322 RESID 91 (Y): CA 55.511 55.511 58.950 -3.439 RESID 91 (Y): CB 37.126 37.126 37.490 -0.364 RESID 91 (Y): H 8.009 8.009 8.358 -0.349 RESID 92 (A): N 122.351 122.351 123.360 -1.009 RESID 92 (A): HA 3.843 3.843 4.074 -0.231 RESID 92 (A): CA 54.108 54.108 54.526 -0.418 RESID 92 (A): CB 16.505 16.505 18.118 -1.613 RESID 92 (A): H 7.665 7.665 8.069 -0.404 RESID 93 (A): N 117.548 117.548 120.810 -3.262 RESID 93 (A): HA 3.702 3.702 3.937 -0.235 RESID 93 (A): CA 51.371 51.371 53.823 -2.452 RESID 93 (A): CB 14.292 14.292 18.209 -3.917 RESID 93 (A): H 8.275 8.275 7.730 0.545 RESID 94 (W): N 115.303 115.303 114.468 0.835 RESID 94 (W): HA 4.669 4.669 4.902 -0.233 RESID 94 (W): CB 26.912 26.912 30.235 -3.323 RESID 94 (W): H 8.203 8.203 7.804 0.399 RESID 95 (I): N 120.680 120.680 121.651 -0.971 RESID 95 (I): HA 5.325 5.325 4.527 0.798 RESID 95 (I): CA 57.930 57.930 61.063 -3.133 RESID 95 (I): CB 36.508 36.508 37.904 -1.396 RESID 95 (I): H 7.153 7.153 7.494 -0.341 RESID 96 (Q): N 128.223 128.223 127.684 0.539 RESID 96 (Q): HA 4.691 4.691 4.865 -0.174 RESID 96 (Q): CB 28.885 28.885 29.495 -0.610 RESID 96 (Q): H 9.189 9.189 8.984 0.205 RESID 97 (P): HA 4.833 4.833 4.804 0.029 RESID 97 (P): CA 59.122 59.122 62.419 -3.297 RESID 97 (P): CB 29.515 29.515 32.810 -3.295 RESID 98 (M): N 120.815 120.815 118.876 1.939 RESID 98 (M): HA 4.116 4.116 4.377 -0.261 RESID 98 (M): CA 52.944 52.944 55.530 -2.586 RESID 98 (M): CB 30.981 30.981 33.377 -2.396 RESID 98 (M): H 8.551 8.551 8.170 0.381 RESID 99 (E): N 124.677 124.677 119.508 5.169 RESID 99 (E): HA 4.220 4.220 4.580 -0.360 RESID 99 (E): CA 53.952 53.952 55.556 -1.604 RESID 99 (E): CB 27.803 27.803 30.348 -2.545 RESID 99 (E): H 8.532 8.532 8.368 0.164 N HA C CA CB H RESID 3 (H): ----- -0.371 ----- -2.758 -3.065 ----- RESID 4 (E): 2.057 -0.217 ----- -1.928 -4.329 0.734 RESID 5 (G): -0.121 ----- ----- -2.301 ----- 0.061 RESID 6 (E): -1.124 0.020 ----- -1.910 -2.419 -0.542 RESID 7 (P): ----- 0.335 ----- -2.386 -1.735 ----- RESID 8 (V): -0.507 0.248 ----- -1.367 -4.298 0.735 RESID 9 (V): -0.279 -0.327 ----- -2.137 0.548 -0.600 RESID 10 (G): 0.764 ----- ----- -1.451 ----- 0.797 RESID 11 (M): 2.424 ----- ----- -4.321 -1.721 -0.162 RESID 12 (D): 1.310 -0.049 ----- ----- -3.420 0.092 RESID 13 (K): -3.853 -0.064 ----- -5.452 -0.381 -0.117 RESID 14 (S): -1.691 -0.441 ----- -1.965 -3.508 0.034 RESID 15 (L): -2.845 -0.592 ----- -1.573 -1.924 -1.511 RESID 16 (F): -3.735 -0.206 ----- -2.412 -1.545 -0.452 RESID 17 (A): 0.295 -0.518 ----- -0.340 -2.264 -0.423 RESID 18 (G): 3.694 ----- ----- -1.700 ----- 0.338 RESID 19 (N): -0.174 -0.258 ----- ----- -4.324 0.515 RESID 20 (T): 0.684 -0.010 ----- -2.144 -2.287 -0.308 RESID 21 (V): -0.631 -0.044 ----- -1.391 -1.701 0.936 RESID 22 (I): -3.170 -0.340 ----- -0.599 -0.369 -0.199 RESID 23 (R): -4.824 0.538 ----- -3.505 0.005 -0.085 RESID 24 (E): 0.956 0.170 ----- -2.989 -2.551 -0.235 RESID 25 (I): -3.726 -0.238 ----- -2.876 0.305 -0.694 RESID 26 (T): -0.793 0.678 ----- -5.511 -2.049 -0.315 RESID 27 (V): 1.394 -0.102 ----- -1.871 -4.817 1.004 RESID 28 (Q): 8.795 -0.595 ----- ----- -5.258 0.135 RESID 29 (P): ----- 0.269 ----- -2.043 -2.003 ----- RESID 30 (N): -4.221 0.179 ----- -2.551 -2.855 -0.134 RESID 31 (I): -4.245 0.022 ----- -2.386 -0.738 0.099 RESID 32 (G): 1.163 ----- ----- -2.973 ----- 0.003 RESID 33 (L): -0.216 -0.839 ----- -0.372 -3.438 -0.579 RESID 34 (L): -1.252 0.357 ----- -2.910 -1.912 -0.199 RESID 35 (Y): 1.808 -0.112 ----- -2.190 -2.068 -1.396 RESID 36 (D): -0.388 -0.679 ----- -1.406 -2.480 0.005 RESID 37 (G): -3.686 ----- ----- -0.695 ----- -0.430 RESID 38 (M): -0.753 -0.079 ----- -2.059 -2.374 0.863 RESID 39 (F): 5.184 0.025 ----- -1.165 -1.425 1.071 RESID 40 (S): -3.736 -0.135 ----- -2.866 -1.718 -0.610 RESID 41 (G): -0.925 ----- ----- -2.050 ----- 0.403 RESID 42 (C): -3.280 0.179 ----- ----- -1.198 -0.568 RESID 43 (T): -2.756 -0.251 ----- -2.690 -3.014 -0.558 RESID 44 (A): 0.111 -0.128 ----- -3.000 -2.280 0.420 RESID 45 (L): -0.271 -0.888 ----- 0.087 -2.696 -0.820 RESID 46 (E): 4.159 -0.066 ----- -1.736 -1.429 0.628 RESID 47 (K): -3.300 0.060 ----- -2.495 -1.829 -0.959 RESID 48 (L): 2.621 -0.487 ----- -4.085 -4.198 -0.019 RESID 49 (I): 4.752 -0.775 ----- -1.095 -5.936 0.604 RESID 50 (L): 6.579 -0.611 ----- -3.520 -8.515 0.190 RESID 51 (T): -3.980 -0.537 ----- -1.463 -2.082 -1.778 RESID 52 (G): -1.198 ----- ----- -1.891 ----- 0.961 RESID 53 (E): 0.678 -0.512 ----- -1.623 -3.664 -0.172 RESID 54 (D): 1.690 0.595 ----- -4.305 -3.662 0.871 RESID 55 (P): ----- -0.266 ----- -3.569 -1.681 ----- RESID 56 (S): -5.991 -0.014 ----- -1.930 -2.376 -0.372 RESID 57 (A): 1.028 -0.075 ----- -3.044 -2.174 0.167 RESID 58 (Y): 1.814 0.017 ----- -3.451 -3.368 0.149 RESID 59 (S): 3.100 -0.397 ----- -3.408 -2.806 0.586 RESID 60 (A): 3.291 -0.116 ----- ----- -0.683 -0.902 RESID 61 (G): 2.541 ----- ----- -3.625 ----- 1.083 RESID 62 (D): -0.233 0.046 ----- ----- -2.516 0.716 RESID 63 (G): 5.263 ----- ----- -1.606 ----- 1.190 RESID 64 (L): 2.323 0.235 ----- -1.125 -1.739 -0.125 RESID 65 (R): -0.163 -0.654 ----- -2.196 -2.766 0.325 RESID 66 (D): -3.142 -0.320 ----- -3.371 -3.969 -0.474 RESID 67 (G): -1.252 ----- ----- -1.506 ----- 0.158 RESID 68 (A): 1.777 -0.428 ----- -2.252 -2.827 0.188 RESID 69 (D): -2.691 -0.173 ----- -2.992 -4.361 -0.005 RESID 70 (F): -6.114 -0.505 ----- -3.383 -2.748 -1.573 RESID 71 (L): -0.774 0.132 ----- -3.035 -4.011 -0.229 RESID 72 (I): 0.725 0.027 ----- ----- -3.770 0.087 RESID 73 (C): -1.785 0.187 ----- -3.490 -0.630 0.308 RESID 74 (V): -6.982 0.218 ----- -3.554 -3.380 -0.887 RESID 75 (P): ----- -0.292 ----- -2.060 -3.077 ----- RESID 76 (E): 1.915 -0.244 ----- -1.564 -1.975 0.197 RESID 77 (E): -3.805 -0.015 ----- -2.433 -2.706 1.112 RESID 78 (A): 1.243 0.408 ----- ----- -0.268 0.345 RESID 79 (L): 0.860 -0.365 ----- -1.554 -0.865 -0.379 RESID 80 (D): -1.604 -0.004 ----- -2.448 -1.978 -0.285 RESID 81 (R): -0.260 -0.061 ----- -2.897 -2.627 -0.252 RESID 82 (Y): 1.309 -0.330 ----- -0.033 -1.094 0.004 RESID 83 (R): -5.846 -0.328 ----- -1.767 -1.977 0.063 RESID 84 (R): -4.486 0.178 ----- -4.630 -2.003 -0.256 RESID 85 (D): 3.240 -0.255 ----- -1.900 0.547 -0.464 RESID 86 (Y): 1.107 -0.619 ----- -0.651 -3.119 -0.545 RESID 87 (F): -1.988 -0.434 ----- -0.147 -2.168 -0.222 RESID 88 (W): -0.250 -0.453 ----- -1.408 -2.847 0.402 RESID 89 (Q): -0.206 0.397 ----- -2.455 2.506 0.397 RESID 90 (T): 2.150 -0.290 ----- -2.627 -1.995 0.092 RESID 91 (Y): -0.927 0.322 ----- -3.439 -0.364 -0.349 RESID 92 (A): -1.009 -0.231 ----- -0.418 -1.613 -0.404 RESID 93 (A): -3.262 -0.235 ----- -2.452 -3.917 0.545 RESID 94 (W): 0.835 -0.233 ----- ----- -3.323 0.399 RESID 95 (I): -0.971 0.798 ----- -3.133 -1.396 -0.341 RESID 96 (Q): 0.539 -0.174 ----- ----- -0.610 0.205 RESID 97 (P): ----- 0.029 ----- -3.297 -3.295 ----- RESID 98 (M): 1.939 -0.261 ----- -2.586 -2.396 0.381 RESID 99 (E): 5.169 -0.360 ----- -1.604 -2.545 0.164 DATA CS_STAT_INFO N RMS: 2.949 ppm Count: 91 Average Difference: 0.243 +/- 2.955 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 87 Average Difference: 0.140 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.568 ppm Count: 88 Average Difference: 2.314 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 2.824 ppm Count: 88 Average Difference: 2.377 +/- 1.533 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 91 Average Difference: 0.013 +/- 0.607 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.588 -0.215 RESID 2 (S): CA 55.756 55.756 58.070 -2.314 RESID 2 (S): CB 61.143 61.143 65.107 -3.964 RESID 3 (H): HA 4.613 4.613 4.705 -0.092 RESID 3 (H): CA 52.991 52.991 55.897 -2.906 RESID 3 (H): CB 26.607 26.607 30.203 -3.596 RESID 4 (E): N 122.124 122.124 119.836 2.288 RESID 4 (E): HA 4.171 4.171 4.350 -0.179 RESID 4 (E): CA 54.441 54.441 55.572 -1.131 RESID 4 (E): CB 27.585 27.585 31.357 -3.772 RESID 4 (E): H 8.415 8.415 7.945 0.470 RESID 5 (G): N 110.434 110.434 109.286 1.148 RESID 5 (G): CA 42.610 42.610 44.979 -2.369 RESID 5 (G): H 8.488 8.488 8.405 0.082 RESID 6 (E): N 121.376 121.376 121.578 -0.202 RESID 6 (E): HA 4.560 4.560 4.384 0.176 RESID 6 (E): CA 51.629 51.629 54.456 -2.827 RESID 6 (E): CB 26.998 26.998 30.204 -3.206 RESID 6 (E): H 7.954 7.954 7.962 -0.008 RESID 7 (P): HA 4.464 4.464 4.468 -0.004 RESID 7 (P): CA 60.517 60.517 62.479 -1.962 RESID 7 (P): CB 29.486 29.486 30.665 -1.179 RESID 8 (V): N 120.493 120.493 119.371 1.122 RESID 8 (V): HA 4.387 4.387 4.406 -0.019 RESID 8 (V): CA 58.483 58.483 59.158 -0.675 RESID 8 (V): CB 31.177 31.177 34.411 -3.234 RESID 8 (V): H 8.177 8.177 7.690 0.487 RESID 9 (V): N 124.516 124.516 126.108 -1.592 RESID 9 (V): HA 4.024 4.024 3.990 0.034 RESID 9 (V): CA 60.336 60.336 63.186 -2.850 RESID 9 (V): CB 29.995 29.995 32.265 -2.270 RESID 9 (V): H 8.246 8.246 8.538 -0.292 RESID 10 (G): N 114.968 114.968 117.177 -2.209 RESID 10 (G): CA 42.318 42.318 45.266 -2.948 RESID 10 (G): H 8.595 8.595 8.323 0.272 RESID 11 (M): N 120.532 120.532 119.276 1.256 RESID 11 (M): CA 53.802 53.802 57.278 -3.476 RESID 11 (M): CB 30.698 30.698 31.321 -0.623 RESID 11 (M): H 8.320 8.320 8.479 -0.159 RESID 12 (D): N 120.515 120.515 122.345 -1.830 RESID 12 (D): HA 4.637 4.637 4.490 0.147 RESID 12 (D): CB 38.090 38.090 41.109 -3.019 RESID 12 (D): H 8.261 8.261 8.160 0.101 RESID 13 (K): N 123.685 123.685 126.275 -2.590 RESID 13 (K): HA 4.623 4.623 4.927 -0.304 RESID 13 (K): CA 50.898 50.898 55.328 -4.430 RESID 13 (K): CB 30.003 30.003 31.938 -1.935 RESID 13 (K): H 8.579 8.579 8.384 0.195 RESID 14 (S): N 115.048 115.048 116.349 -1.301 RESID 14 (S): HA 4.447 4.447 4.772 -0.325 RESID 14 (S): CA 56.917 56.917 58.595 -1.678 RESID 14 (S): CB 61.536 61.536 64.874 -3.338 RESID 14 (S): H 8.507 8.507 8.521 -0.014 RESID 15 (L): N 119.294 119.294 122.333 -3.039 RESID 15 (L): HA 3.989 3.989 4.026 -0.037 RESID 15 (L): CA 53.219 53.219 55.958 -2.739 RESID 15 (L): CB 39.813 39.813 40.105 -0.292 RESID 15 (L): H 6.908 6.908 8.183 -1.275 RESID 16 (F): N 117.103 117.103 119.419 -2.316 RESID 16 (F): HA 4.397 4.397 4.280 0.117 RESID 16 (F): CA 56.719 56.719 61.099 -4.380 RESID 16 (F): CB 37.917 37.917 37.569 0.348 RESID 16 (F): H 7.658 7.658 7.585 0.073 RESID 17 (A): N 120.694 120.694 119.143 1.551 RESID 17 (A): HA 3.964 3.964 4.504 -0.540 RESID 17 (A): CA 51.840 51.840 52.481 -0.641 RESID 17 (A): CB 15.004 15.004 17.831 -2.827 RESID 17 (A): H 7.514 7.514 7.868 -0.354 RESID 18 (G): N 110.007 110.007 105.473 4.534 RESID 18 (G): CA 43.150 43.150 44.686 -1.536 RESID 18 (G): H 8.204 8.204 7.717 0.487 RESID 19 (N): N 119.323 119.323 118.585 0.738 RESID 19 (N): HA 4.733 4.733 5.165 -0.432 RESID 19 (N): CB 36.020 36.020 41.091 -5.071 RESID 19 (N): H 8.124 8.124 7.962 0.162 RESID 20 (T): N 116.844 116.844 111.814 5.030 RESID 20 (T): HA 4.243 4.243 4.871 -0.628 RESID 20 (T): CA 60.224 60.224 63.207 -2.983 RESID 20 (T): CB 66.167 66.167 70.043 -3.876 RESID 20 (T): H 8.400 8.400 8.518 -0.118 RESID 21 (V): N 117.661 117.661 120.712 -3.051 RESID 21 (V): HA 4.161 4.161 4.280 -0.119 RESID 21 (V): CA 59.739 59.739 62.347 -2.608 RESID 21 (V): CB 31.224 31.224 32.551 -1.327 RESID 21 (V): H 8.412 8.412 7.912 0.500 RESID 22 (I): N 120.465 120.465 121.654 -1.189 RESID 22 (I): HA 3.873 3.873 4.019 -0.146 RESID 22 (I): CA 59.860 59.860 61.795 -1.935 RESID 22 (I): CB 37.052 37.052 37.710 -0.658 RESID 22 (I): H 7.300 7.300 7.995 -0.695 RESID 23 (R): N 122.168 122.168 126.638 -4.470 RESID 23 (R): HA 4.940 4.940 4.347 0.593 RESID 23 (R): CA 54.175 54.175 57.153 -2.978 RESID 23 (R): CB 30.921 30.921 30.544 0.377 RESID 23 (R): H 8.328 8.328 8.560 -0.232 RESID 24 (E): N 117.968 117.968 116.927 1.041 RESID 24 (E): HA 5.100 5.100 4.561 0.539 RESID 24 (E): CA 51.948 51.948 55.607 -3.659 RESID 24 (E): CB 30.737 30.737 32.971 -2.234 RESID 24 (E): H 7.474 7.474 7.660 -0.186 RESID 25 (I): N 121.135 121.135 123.155 -2.020 RESID 25 (I): HA 4.205 4.205 4.466 -0.261 RESID 25 (I): CA 57.149 57.149 60.558 -3.409 RESID 25 (I): CB 39.882 39.882 40.849 -0.967 RESID 25 (I): H 7.591 7.591 7.858 -0.267 RESID 26 (T): N 122.935 122.935 123.854 -0.919 RESID 26 (T): HA 4.999 4.999 4.547 0.452 RESID 26 (T): CA 59.185 59.185 62.588 -3.403 RESID 26 (T): CB 67.259 67.259 68.226 -0.967 RESID 26 (T): H 8.243 8.243 8.514 -0.271 RESID 27 (V): N 124.220 124.220 127.554 -3.334 RESID 27 (V): HA 4.421 4.421 4.223 0.198 RESID 27 (V): CA 58.144 58.144 62.180 -4.036 RESID 27 (V): CB 30.727 30.727 32.709 -1.982 RESID 27 (V): H 9.216 9.216 8.902 0.314 RESID 28 (Q): N 129.280 129.280 123.480 5.800 RESID 28 (Q): HA 4.702 4.702 5.014 -0.312 RESID 28 (Q): CB 25.480 25.480 29.232 -3.752 RESID 28 (Q): H 8.782 8.782 8.607 0.175 RESID 29 (P): HA 3.457 3.457 2.979 0.478 RESID 29 (P): CA 60.712 60.712 62.756 -2.044 RESID 29 (P): CB 30.122 30.122 31.891 -1.769 RESID 30 (N): N 113.396 113.396 114.019 -0.623 RESID 30 (N): HA 4.329 4.329 4.209 0.120 RESID 30 (N): CA 51.999 51.999 55.469 -3.470 RESID 30 (N): CB 34.627 34.627 37.345 -2.718 RESID 30 (N): H 8.199 8.199 8.728 -0.529 RESID 31 (I): N 115.907 115.907 121.888 -5.981 RESID 31 (I): HA 4.395 4.395 4.194 0.201 RESID 31 (I): CA 57.434 57.434 60.349 -2.915 RESID 31 (I): CB 36.859 36.859 37.051 -0.192 RESID 31 (I): H 8.201 8.201 7.503 0.698 RESID 32 (G): N 111.217 111.217 111.269 -0.052 RESID 32 (G): CA 41.729 41.729 44.417 -2.688 RESID 32 (G): H 7.998 7.998 7.374 0.624 RESID 33 (L): N 120.007 120.007 119.911 0.096 RESID 33 (L): HA 3.880 3.880 4.419 -0.539 RESID 33 (L): CA 53.595 53.595 55.086 -1.490 RESID 33 (L): CB 40.528 40.528 43.544 -3.017 RESID 33 (L): H 7.820 7.820 8.398 -0.578 RESID 34 (L): N 128.106 128.106 123.323 4.783 RESID 34 (L): HA 4.485 4.485 4.731 -0.246 RESID 34 (L): CA 51.078 51.078 53.564 -2.486 RESID 34 (L): CB 37.447 37.447 41.239 -3.792 RESID 34 (L): H 8.551 8.551 8.174 0.377 RESID 35 (Y): N 121.473 121.473 120.536 0.937 RESID 35 (Y): HA 4.240 4.240 4.679 -0.439 RESID 35 (Y): CA 53.814 53.814 55.329 -1.515 RESID 35 (Y): CB 36.868 36.868 39.277 -2.409 RESID 35 (Y): H 6.363 6.363 8.266 -1.903 RESID 36 (D): N 119.590 119.590 118.743 0.847 RESID 36 (D): HA 3.980 3.980 4.572 -0.592 RESID 36 (D): CA 52.760 52.760 54.071 -1.311 RESID 36 (D): CB 37.119 37.119 41.847 -4.728 RESID 36 (D): H 8.573 8.573 8.207 0.366 RESID 37 (G): N 108.636 108.636 109.989 -1.353 RESID 37 (G): CA 44.335 44.335 46.218 -1.883 RESID 37 (G): H 7.903 7.903 8.753 -0.850 RESID 38 (M): N 120.339 120.339 117.269 3.070 RESID 38 (M): HA 3.631 3.631 3.877 -0.246 RESID 38 (M): CA 56.101 56.101 57.659 -1.558 RESID 38 (M): CB 29.166 29.166 31.659 -2.493 RESID 38 (M): H 7.873 7.873 6.822 1.051 RESID 39 (F): N 115.430 115.430 115.227 0.203 RESID 39 (F): HA 4.908 4.908 5.056 -0.148 RESID 39 (F): CA 52.898 52.898 55.458 -2.560 RESID 39 (F): CB 36.647 36.647 38.976 -2.329 RESID 39 (F): H 8.504 8.504 7.427 1.077 RESID 40 (S): N 113.647 113.647 118.192 -4.545 RESID 40 (S): HA 4.238 4.238 4.560 -0.322 RESID 40 (S): CA 56.954 56.954 59.918 -2.964 RESID 40 (S): CB 60.458 60.458 62.310 -1.852 RESID 40 (S): H 7.264 7.264 7.894 -0.630 RESID 41 (G): N 115.225 115.225 112.356 2.869 RESID 41 (G): CA 42.941 42.941 44.923 -1.982 RESID 41 (G): H 9.110 9.110 8.203 0.907 RESID 42 (C): N 120.385 120.385 124.114 -3.729 RESID 42 (C): HA 4.761 4.761 4.863 -0.102 RESID 42 (C): CB 23.867 23.867 25.043 -1.175 RESID 42 (C): H 7.929 7.929 8.427 -0.498 RESID 43 (T): N 113.920 113.920 117.625 -3.705 RESID 43 (T): HA 3.863 3.863 4.088 -0.225 RESID 43 (T): CA 61.663 61.663 64.881 -3.218 RESID 43 (T): CB 66.027 66.027 68.771 -2.744 RESID 43 (T): H 7.495 7.495 8.356 -0.861 RESID 44 (A): N 123.479 123.479 125.393 -1.914 RESID 44 (A): HA 4.477 4.477 4.544 -0.067 RESID 44 (A): CA 48.198 48.198 50.864 -2.666 RESID 44 (A): CB 17.096 17.096 17.822 -0.726 RESID 44 (A): H 8.551 8.551 7.710 0.841 RESID 45 (L): N 121.070 121.070 121.130 -0.060 RESID 45 (L): HA 3.981 3.981 4.924 -0.943 RESID 45 (L): CA 53.838 53.838 54.623 -0.785 RESID 45 (L): CB 40.243 40.243 44.446 -4.203 RESID 45 (L): H 6.819 6.819 7.513 -0.694 RESID 46 (E): N 128.627 128.627 123.944 4.683 RESID 46 (E): HA 4.511 4.511 4.992 -0.481 RESID 46 (E): CA 54.357 54.357 55.873 -1.516 RESID 46 (E): CB 29.883 29.883 32.425 -2.542 RESID 46 (E): H 9.401 9.401 8.212 1.189 RESID 47 (K): N 116.297 116.297 119.356 -3.059 RESID 47 (K): HA 5.128 5.128 4.722 0.406 RESID 47 (K): CA 52.808 52.808 54.962 -2.154 RESID 47 (K): CB 35.325 35.325 36.459 -1.134 RESID 47 (K): H 7.171 7.171 7.556 -0.385 RESID 48 (L): N 125.474 125.474 122.815 2.659 RESID 48 (L): HA 4.403 4.403 4.700 -0.297 RESID 48 (L): CA 50.489 50.489 54.827 -4.338 RESID 48 (L): CB 41.991 41.991 46.145 -4.154 RESID 48 (L): H 8.715 8.715 8.066 0.649 RESID 49 (I): N 127.246 127.246 124.438 2.808 RESID 49 (I): HA 4.145 4.145 4.751 -0.606 RESID 49 (I): CA 58.314 58.314 59.714 -1.399 RESID 49 (I): CB 36.125 36.125 41.729 -5.604 RESID 49 (I): H 9.131 9.131 8.858 0.273 RESID 50 (L): N 128.685 128.685 125.496 3.189 RESID 50 (L): HA 4.417 4.417 5.181 -0.764 RESID 50 (L): CA 50.414 50.414 53.528 -3.114 RESID 50 (L): CB 36.390 36.390 42.455 -6.065 RESID 50 (L): H 8.553 8.553 8.708 -0.155 RESID 51 (T): N 109.751 109.751 119.970 -10.219 RESID 51 (T): HA 3.935 3.935 4.407 -0.472 RESID 51 (T): CA 60.194 60.194 61.349 -1.155 RESID 51 (T): CB 66.107 66.107 67.722 -1.614 RESID 51 (T): H 6.964 6.964 8.504 -1.540 RESID 52 (G): N 108.656 108.656 110.864 -2.208 RESID 52 (G): CA 42.432 42.432 44.354 -1.922 RESID 52 (G): H 8.409 8.409 7.779 0.630 RESID 53 (E): N 119.733 119.733 119.156 0.577 RESID 53 (E): HA 4.061 4.061 4.296 -0.235 RESID 53 (E): CA 54.296 54.296 57.337 -3.041 RESID 53 (E): CB 27.425 27.425 30.461 -3.036 RESID 53 (E): H 8.741 8.741 8.728 0.013 RESID 54 (D): N 118.231 118.231 115.294 2.937 RESID 54 (D): HA 5.035 5.035 4.939 0.096 RESID 54 (D): CA 46.882 46.882 51.237 -4.355 RESID 54 (D): CB 39.822 39.822 42.840 -3.018 RESID 54 (D): H 8.309 8.309 7.896 0.413 RESID 55 (P): HA 3.920 3.920 3.045 0.875 RESID 55 (P): CA 61.140 61.140 64.051 -2.911 RESID 55 (P): CB 30.606 30.606 31.713 -1.107 RESID 56 (S): N 108.966 108.966 114.120 -5.154 RESID 56 (S): HA 4.494 4.494 4.334 0.160 RESID 56 (S): CA 57.752 57.752 60.846 -3.094 RESID 56 (S): CB 60.574 60.574 62.524 -1.950 RESID 56 (S): H 7.998 7.998 8.423 -0.425 RESID 57 (A): N 123.346 123.346 122.504 0.842 RESID 57 (A): HA 4.197 4.197 4.207 -0.010 RESID 57 (A): CA 49.452 49.452 52.892 -3.440 RESID 57 (A): CB 17.341 17.341 18.952 -1.611 RESID 57 (A): H 7.770 7.770 8.052 -0.282 RESID 58 (Y): N 118.640 118.640 117.993 0.647 RESID 58 (Y): HA 4.844 4.844 4.784 0.060 RESID 58 (Y): CA 54.841 54.841 58.616 -3.775 RESID 58 (Y): CB 39.626 39.626 41.506 -1.880 RESID 58 (Y): H 7.878 7.878 7.727 0.151 RESID 59 (S): N 118.841 118.841 117.102 1.739 RESID 59 (S): HA 4.584 4.584 4.971 -0.387 RESID 59 (S): CA 54.332 54.332 57.753 -3.421 RESID 59 (S): CB 62.866 62.866 65.932 -3.066 RESID 59 (S): H 9.289 9.289 8.876 0.413 RESID 60 (A): N 125.034 125.034 125.145 -0.111 RESID 60 (A): HA 4.726 4.726 5.296 -0.570 RESID 60 (A): CB 20.233 20.233 22.107 -1.874 RESID 60 (A): H 7.473 7.473 8.293 -0.820 RESID 61 (G): N 109.267 109.267 108.271 0.996 RESID 61 (G): CA 41.504 41.504 44.426 -2.922 RESID 61 (G): H 9.368 9.368 8.285 1.083 RESID 62 (D): N 121.898 121.898 118.807 3.091 RESID 62 (D): HA 4.673 4.673 4.643 0.030 RESID 62 (D): CB 38.468 38.468 40.670 -2.202 RESID 62 (D): H 9.236 9.236 8.593 0.643 RESID 63 (G): N 111.438 111.438 106.260 5.178 RESID 63 (G): CA 43.099 43.099 45.012 -1.913 RESID 63 (G): H 8.774 8.774 7.563 1.211 RESID 64 (L): N 125.900 125.900 123.403 2.497 RESID 64 (L): HA 4.169 4.169 4.322 -0.153 RESID 64 (L): CA 56.103 56.103 57.194 -1.091 RESID 64 (L): CB 40.431 40.431 42.541 -2.110 RESID 64 (L): H 7.483 7.483 8.039 -0.556 RESID 65 (R): N 111.696 111.696 112.598 -0.902 RESID 65 (R): HA 4.057 4.057 4.470 -0.413 RESID 65 (R): CA 51.787 51.787 54.069 -2.282 RESID 65 (R): CB 26.474 26.474 28.545 -2.071 RESID 65 (R): H 8.071 8.071 7.806 0.265 RESID 66 (D): N 120.559 120.559 122.366 -1.807 RESID 66 (D): HA 4.121 4.121 4.490 -0.369 RESID 66 (D): CA 53.462 53.462 56.297 -2.835 RESID 66 (D): CB 37.557 37.557 41.518 -3.961 RESID 66 (D): H 7.293 7.293 7.502 -0.209 RESID 67 (G): N 110.131 110.131 111.806 -1.675 RESID 67 (G): CA 43.985 43.985 45.141 -1.156 RESID 67 (G): H 8.695 8.695 8.370 0.325 RESID 68 (A): N 123.462 123.462 122.250 1.212 RESID 68 (A): HA 4.385 4.385 4.657 -0.272 RESID 68 (A): CA 49.065 49.065 50.976 -1.911 RESID 68 (A): CB 19.402 19.402 22.099 -2.697 RESID 68 (A): H 8.058 8.058 7.153 0.905 RESID 69 (D): N 116.343 116.343 119.137 -2.794 RESID 69 (D): HA 4.524 4.524 4.745 -0.221 RESID 69 (D): CA 51.240 51.240 53.782 -2.542 RESID 69 (D): CB 39.076 39.076 42.162 -3.086 RESID 69 (D): H 8.721 8.721 8.261 0.460 RESID 70 (F): N 113.658 113.658 118.990 -5.332 RESID 70 (F): HA 4.648 4.648 5.130 -0.482 RESID 70 (F): CA 52.114 52.114 54.983 -2.869 RESID 70 (F): CB 38.375 38.375 40.982 -2.607 RESID 70 (F): H 5.865 5.865 7.143 -1.278 RESID 71 (L): N 119.766 119.766 119.916 -0.150 RESID 71 (L): HA 4.915 4.915 4.688 0.227 RESID 71 (L): CA 50.797 50.797 54.225 -3.428 RESID 71 (L): CB 41.482 41.482 44.102 -2.620 RESID 71 (L): H 7.964 7.964 8.147 -0.183 RESID 72 (I): N 123.675 123.675 121.536 2.139 RESID 72 (I): HA 4.728 4.728 4.537 0.191 RESID 72 (I): CB 36.921 36.921 38.430 -1.509 RESID 72 (I): H 9.073 9.073 8.924 0.149 RESID 73 (C): N 125.409 125.409 125.903 -0.494 RESID 73 (C): HA 5.534 5.534 5.310 0.224 RESID 73 (C): CA 54.056 54.056 58.798 -4.742 RESID 73 (C): CB 27.753 27.753 28.550 -0.797 RESID 73 (C): H 9.060 9.060 9.029 0.031 RESID 74 (V): N 114.408 114.408 114.650 -0.242 RESID 74 (V): HA 4.951 4.951 4.797 0.154 RESID 74 (V): CA 54.229 54.229 58.028 -3.799 RESID 74 (V): CB 29.675 29.675 33.889 -4.213 RESID 74 (V): H 7.938 7.938 8.512 -0.574 RESID 75 (P): HA 4.283 4.283 4.601 -0.318 RESID 75 (P): CA 60.889 60.889 62.529 -1.640 RESID 75 (P): CB 29.499 29.499 32.492 -2.993 RESID 76 (E): N 126.159 126.159 123.494 2.665 RESID 76 (E): HA 3.664 3.664 3.842 -0.178 RESID 76 (E): CA 58.112 58.112 59.583 -1.471 RESID 76 (E): CB 26.894 26.894 28.848 -1.954 RESID 76 (E): H 9.130 9.130 8.759 0.371 RESID 77 (E): N 117.145 117.145 120.410 -3.265 RESID 77 (E): HA 4.100 4.100 4.150 -0.050 RESID 77 (E): CA 55.734 55.734 58.643 -2.909 RESID 77 (E): CB 26.315 26.315 29.340 -3.025 RESID 77 (E): H 9.350 9.350 8.648 0.702 RESID 78 (A): N 120.398 120.398 120.480 -0.082 RESID 78 (A): HA 4.699 4.699 4.349 0.350 RESID 78 (A): CB 18.962 18.962 18.686 0.275 RESID 78 (A): H 8.044 8.044 7.572 0.472 RESID 79 (L): N 122.497 122.497 120.471 2.026 RESID 79 (L): HA 3.710 3.710 3.885 -0.175 RESID 79 (L): CA 56.837 56.837 58.002 -1.165 RESID 79 (L): CB 40.952 40.952 41.853 -0.901 RESID 79 (L): H 7.331 7.331 7.269 0.062 RESID 80 (D): N 116.432 116.432 117.784 -1.352 RESID 80 (D): HA 4.357 4.357 4.384 -0.027 RESID 80 (D): CA 54.751 54.751 57.004 -2.253 RESID 80 (D): CB 38.534 38.534 40.595 -2.061 RESID 80 (D): H 8.305 8.305 8.633 -0.328 RESID 81 (R): N 119.433 119.433 119.520 -0.087 RESID 81 (R): HA 3.894 3.894 4.057 -0.163 RESID 81 (R): CA 56.473 56.473 59.388 -2.914 RESID 81 (R): CB 27.481 27.481 30.013 -2.532 RESID 81 (R): H 7.638 7.638 8.403 -0.765 RESID 82 (Y): N 116.397 116.397 118.190 -1.793 RESID 82 (Y): HA 3.830 3.830 4.276 -0.446 RESID 82 (Y): CA 61.170 61.170 61.041 0.129 RESID 82 (Y): CB 37.031 37.031 37.486 -0.456 RESID 82 (Y): H 8.198 8.198 7.981 0.217 RESID 83 (R): N 113.114 113.114 116.897 -3.783 RESID 83 (R): HA 3.728 3.728 4.140 -0.412 RESID 83 (R): CA 58.115 58.115 58.772 -0.657 RESID 83 (R): CB 28.107 28.107 29.696 -1.589 RESID 83 (R): H 8.151 8.151 7.754 0.397 RESID 84 (R): N 111.791 111.791 115.950 -4.159 RESID 84 (R): HA 4.386 4.386 4.344 0.042 RESID 84 (R): CA 52.335 52.335 56.601 -4.266 RESID 84 (R): CB 27.987 27.987 30.767 -2.780 RESID 84 (R): H 7.571 7.571 7.509 0.062 RESID 85 (D): N 123.157 123.157 120.995 2.162 RESID 85 (D): HA 4.373 4.373 4.715 -0.342 RESID 85 (D): CA 52.852 52.852 53.267 -0.415 RESID 85 (D): CB 42.482 42.482 42.228 0.254 RESID 85 (D): H 7.200 7.200 7.655 -0.455 RESID 86 (Y): N 123.389 123.389 128.588 -5.199 RESID 86 (Y): HA 4.092 4.092 4.179 -0.087 RESID 86 (Y): CA 58.674 58.674 61.743 -3.069 RESID 86 (Y): CB 35.801 35.801 38.702 -2.901 RESID 86 (Y): H 8.440 8.440 9.106 -0.666 RESID 87 (F): N 117.092 117.092 119.284 -2.192 RESID 87 (F): HA 4.378 4.378 4.361 0.017 RESID 87 (F): CA 57.433 57.433 60.644 -3.211 RESID 87 (F): CB 37.442 37.442 38.299 -0.857 RESID 87 (F): H 7.931 7.931 8.706 -0.775 RESID 88 (W): N 121.396 121.396 119.324 2.072 RESID 88 (W): HA 3.798 3.798 4.078 -0.280 RESID 88 (W): CA 59.544 59.544 60.028 -0.484 RESID 88 (W): CB 26.293 26.293 29.011 -2.718 RESID 88 (W): H 9.757 9.757 8.114 1.643 RESID 89 (Q): N 117.760 117.760 118.393 -0.633 RESID 89 (Q): HA 4.393 4.393 3.961 0.432 RESID 89 (Q): CA 55.882 55.882 59.128 -3.246 RESID 89 (Q): CB 30.198 30.198 28.373 1.825 RESID 89 (Q): H 8.490 8.490 8.624 -0.134 RESID 90 (T): N 118.285 118.285 115.738 2.547 RESID 90 (T): HA 3.686 3.686 4.059 -0.373 RESID 90 (T): CA 62.770 62.770 65.841 -3.071 RESID 90 (T): CB 66.664 66.664 68.755 -2.091 RESID 90 (T): H 7.932 7.932 8.038 -0.106 RESID 91 (Y): N 118.448 118.448 119.062 -0.614 RESID 91 (Y): HA 4.975 4.975 4.890 0.085 RESID 91 (Y): CA 55.511 55.511 58.310 -2.799 RESID 91 (Y): CB 37.126 37.126 37.311 -0.185 RESID 91 (Y): H 8.009 8.009 7.736 0.273 RESID 92 (A): N 122.351 122.351 123.273 -0.922 RESID 92 (A): HA 3.843 3.843 4.096 -0.253 RESID 92 (A): CA 54.108 54.108 54.380 -0.272 RESID 92 (A): CB 16.505 16.505 17.949 -1.444 RESID 92 (A): H 7.665 7.665 7.995 -0.330 RESID 93 (A): N 117.548 117.548 120.562 -3.014 RESID 93 (A): HA 3.702 3.702 3.764 -0.062 RESID 93 (A): CA 51.371 51.371 53.499 -2.128 RESID 93 (A): CB 14.292 14.292 17.727 -3.435 RESID 93 (A): H 8.275 8.275 7.674 0.601 RESID 94 (W): N 115.303 115.303 114.198 1.105 RESID 94 (W): HA 4.669 4.669 4.964 -0.295 RESID 94 (W): CB 26.912 26.912 29.959 -3.047 RESID 94 (W): H 8.203 8.203 7.723 0.480 RESID 95 (I): N 120.680 120.680 120.642 0.038 RESID 95 (I): HA 5.325 5.325 4.593 0.732 RESID 95 (I): CA 57.930 57.930 61.493 -3.563 RESID 95 (I): CB 36.508 36.508 38.890 -2.382 RESID 95 (I): H 7.153 7.153 7.403 -0.250 RESID 96 (Q): N 128.223 128.223 122.726 5.497 RESID 96 (Q): HA 4.691 4.691 4.779 -0.088 RESID 96 (Q): CB 28.885 28.885 29.253 -0.368 RESID 96 (Q): H 9.189 9.189 8.022 1.167 RESID 97 (P): HA 4.833 4.833 4.797 0.036 RESID 97 (P): CA 59.122 59.122 62.510 -3.388 RESID 97 (P): CB 29.515 29.515 32.573 -3.058 RESID 98 (M): N 120.815 120.815 118.871 1.944 RESID 98 (M): HA 4.116 4.116 4.478 -0.362 RESID 98 (M): CA 52.944 52.944 55.689 -2.745 RESID 98 (M): CB 30.981 30.981 33.078 -2.097 RESID 98 (M): H 8.551 8.551 8.281 0.270 RESID 99 (E): N 124.677 124.677 118.869 5.808 RESID 99 (E): HA 4.220 4.220 4.584 -0.364 RESID 99 (E): CA 53.952 53.952 55.329 -1.377 RESID 99 (E): CB 27.803 27.803 30.625 -2.822 RESID 99 (E): H 8.532 8.532 8.325 0.207 N HA C CA CB H RESID 3 (H): ----- -0.092 ----- -2.906 -3.596 ----- RESID 4 (E): 2.288 -0.179 ----- -1.131 -3.772 0.470 RESID 5 (G): 1.148 ----- ----- -2.369 ----- 0.082 RESID 6 (E): -0.202 0.176 ----- -2.827 -3.206 -0.008 RESID 7 (P): ----- -0.004 ----- -1.962 -1.179 ----- RESID 8 (V): 1.122 -0.019 ----- -0.675 -3.234 0.487 RESID 9 (V): -1.592 0.034 ----- -2.850 -2.270 -0.292 RESID 10 (G): -2.209 ----- ----- -2.948 ----- 0.272 RESID 11 (M): 1.256 ----- ----- -3.476 -0.623 -0.159 RESID 12 (D): -1.830 0.147 ----- ----- -3.019 0.101 RESID 13 (K): -2.590 -0.304 ----- -4.430 -1.935 0.195 RESID 14 (S): -1.301 -0.325 ----- -1.678 -3.338 -0.014 RESID 15 (L): -3.039 -0.037 ----- -2.739 -0.292 -1.275 RESID 16 (F): -2.316 0.117 ----- -4.380 0.348 0.073 RESID 17 (A): 1.551 -0.540 ----- -0.641 -2.827 -0.354 RESID 18 (G): 4.534 ----- ----- -1.536 ----- 0.487 RESID 19 (N): 0.738 -0.432 ----- ----- -5.071 0.162 RESID 20 (T): 5.030 -0.628 ----- -2.983 -3.876 -0.118 RESID 21 (V): -3.051 -0.119 ----- -2.608 -1.327 0.500 RESID 22 (I): -1.189 -0.146 ----- -1.935 -0.658 -0.695 RESID 23 (R): -4.470 0.593 ----- -2.978 0.377 -0.232 RESID 24 (E): 1.041 0.539 ----- -3.659 -2.234 -0.186 RESID 25 (I): -2.020 -0.261 ----- -3.409 -0.967 -0.267 RESID 26 (T): -0.919 0.452 ----- -3.403 -0.967 -0.271 RESID 27 (V): -3.334 0.198 ----- -4.036 -1.982 0.314 RESID 28 (Q): 5.800 -0.312 ----- ----- -3.752 0.175 RESID 29 (P): ----- 0.478 ----- -2.044 -1.769 ----- RESID 30 (N): -0.623 0.120 ----- -3.470 -2.718 -0.529 RESID 31 (I): -5.981 0.201 ----- -2.915 -0.192 0.698 RESID 32 (G): -0.052 ----- ----- -2.688 ----- 0.624 RESID 33 (L): 0.096 -0.539 ----- -1.490 -3.017 -0.578 RESID 34 (L): 4.783 -0.246 ----- -2.486 -3.792 0.377 RESID 35 (Y): 0.937 -0.439 ----- -1.515 -2.409 -1.903 RESID 36 (D): 0.847 -0.592 ----- -1.311 -4.728 0.366 RESID 37 (G): -1.353 ----- ----- -1.883 ----- -0.850 RESID 38 (M): 3.070 -0.246 ----- -1.558 -2.493 1.051 RESID 39 (F): 0.203 -0.148 ----- -2.560 -2.329 1.077 RESID 40 (S): -4.545 -0.322 ----- -2.964 -1.852 -0.630 RESID 41 (G): 2.869 ----- ----- -1.982 ----- 0.907 RESID 42 (C): -3.729 -0.102 ----- ----- -1.175 -0.498 RESID 43 (T): -3.705 -0.225 ----- -3.218 -2.744 -0.861 RESID 44 (A): -1.914 -0.067 ----- -2.666 -0.726 0.841 RESID 45 (L): -0.060 -0.943 ----- -0.785 -4.203 -0.694 RESID 46 (E): 4.683 -0.481 ----- -1.516 -2.542 1.189 RESID 47 (K): -3.059 0.406 ----- -2.154 -1.134 -0.385 RESID 48 (L): 2.659 -0.297 ----- -4.338 -4.154 0.649 RESID 49 (I): 2.808 -0.606 ----- -1.399 -5.604 0.273 RESID 50 (L): 3.189 -0.764 ----- -3.114 -6.065 -0.155 RESID 51 (T): -10.219 -0.472 ----- -1.155 -1.614 -1.540 RESID 52 (G): -2.208 ----- ----- -1.922 ----- 0.630 RESID 53 (E): 0.577 -0.235 ----- -3.041 -3.036 0.013 RESID 54 (D): 2.937 0.096 ----- -4.355 -3.018 0.413 RESID 55 (P): ----- 0.875 ----- -2.911 -1.107 ----- RESID 56 (S): -5.154 0.160 ----- -3.094 -1.950 -0.425 RESID 57 (A): 0.842 -0.010 ----- -3.440 -1.611 -0.282 RESID 58 (Y): 0.647 0.060 ----- -3.775 -1.880 0.151 RESID 59 (S): 1.739 -0.387 ----- -3.421 -3.066 0.413 RESID 60 (A): -0.111 -0.570 ----- ----- -1.874 -0.820 RESID 61 (G): 0.996 ----- ----- -2.922 ----- 1.083 RESID 62 (D): 3.091 0.030 ----- ----- -2.202 0.643 RESID 63 (G): 5.178 ----- ----- -1.913 ----- 1.211 RESID 64 (L): 2.497 -0.153 ----- -1.091 -2.110 -0.556 RESID 65 (R): -0.902 -0.413 ----- -2.282 -2.071 0.265 RESID 66 (D): -1.807 -0.369 ----- -2.835 -3.961 -0.209 RESID 67 (G): -1.675 ----- ----- -1.156 ----- 0.325 RESID 68 (A): 1.212 -0.272 ----- -1.911 -2.697 0.905 RESID 69 (D): -2.794 -0.221 ----- -2.542 -3.086 0.460 RESID 70 (F): -5.332 -0.482 ----- -2.869 -2.607 -1.278 RESID 71 (L): -0.150 0.227 ----- -3.428 -2.620 -0.183 RESID 72 (I): 2.139 0.191 ----- ----- -1.509 0.149 RESID 73 (C): -0.494 0.224 ----- -4.742 -0.797 0.031 RESID 74 (V): -0.242 0.154 ----- -3.799 -4.213 -0.574 RESID 75 (P): ----- -0.318 ----- -1.640 -2.993 ----- RESID 76 (E): 2.665 -0.178 ----- -1.471 -1.954 0.371 RESID 77 (E): -3.265 -0.050 ----- -2.909 -3.025 0.702 RESID 78 (A): -0.082 0.350 ----- ----- 0.275 0.472 RESID 79 (L): 2.026 -0.175 ----- -1.165 -0.901 0.062 RESID 80 (D): -1.352 -0.027 ----- -2.253 -2.061 -0.328 RESID 81 (R): -0.087 -0.163 ----- -2.914 -2.532 -0.765 RESID 82 (Y): -1.793 -0.446 ----- 0.129 -0.456 0.217 RESID 83 (R): -3.783 -0.412 ----- -0.657 -1.589 0.397 RESID 84 (R): -4.159 0.042 ----- -4.266 -2.780 0.062 RESID 85 (D): 2.162 -0.342 ----- -0.415 0.254 -0.455 RESID 86 (Y): -5.199 -0.087 ----- -3.069 -2.901 -0.666 RESID 87 (F): -2.192 0.017 ----- -3.211 -0.857 -0.775 RESID 88 (W): 2.072 -0.280 ----- -0.484 -2.718 1.643 RESID 89 (Q): -0.633 0.432 ----- -3.246 1.825 -0.134 RESID 90 (T): 2.547 -0.373 ----- -3.071 -2.091 -0.106 RESID 91 (Y): -0.614 0.085 ----- -2.799 -0.185 0.273 RESID 92 (A): -0.922 -0.253 ----- -0.272 -1.444 -0.330 RESID 93 (A): -3.014 -0.062 ----- -2.128 -3.435 0.601 RESID 94 (W): 1.105 -0.295 ----- ----- -3.047 0.480 RESID 95 (I): 0.038 0.732 ----- -3.563 -2.382 -0.250 RESID 96 (Q): 5.497 -0.088 ----- ----- -0.368 1.167 RESID 97 (P): ----- 0.036 ----- -3.388 -3.058 ----- RESID 98 (M): 1.944 -0.362 ----- -2.745 -2.097 0.270 RESID 99 (E): 5.808 -0.364 ----- -1.377 -2.822 0.207 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 91 Average Difference: 0.164 +/- 2.957 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 87 Average Difference: 0.119 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.691 ppm Count: 88 Average Difference: 2.471 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 2.638 ppm Count: 88 Average Difference: 2.243 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 91 Average Difference: -0.048 +/- 0.634 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 4.729 -0.356 RESID 2 (S): CA 55.756 55.756 58.349 -2.593 RESID 2 (S): CB 61.143 61.143 63.828 -2.684 RESID 3 (H): HA 4.613 4.613 4.880 -0.267 RESID 3 (H): CA 52.991 52.991 56.009 -3.018 RESID 3 (H): CB 26.607 26.607 30.231 -3.624 RESID 4 (E): N 122.124 122.124 122.335 -0.211 RESID 4 (E): HA 4.171 4.171 4.292 -0.121 RESID 4 (E): CA 54.441 54.441 56.092 -1.651 RESID 4 (E): CB 27.585 27.585 31.572 -3.987 RESID 4 (E): H 8.415 8.415 8.438 -0.023 RESID 5 (G): N 110.434 110.434 111.202 -0.768 RESID 5 (G): CA 42.610 42.610 45.053 -2.443 RESID 5 (G): H 8.488 8.488 8.434 0.054 RESID 6 (E): N 121.376 121.376 122.924 -1.548 RESID 6 (E): HA 4.560 4.560 4.428 0.132 RESID 6 (E): CA 51.629 51.629 53.172 -1.543 RESID 6 (E): CB 26.998 26.998 29.345 -2.347 RESID 6 (E): H 7.954 7.954 8.252 -0.298 RESID 7 (P): HA 4.464 4.464 4.304 0.160 RESID 7 (P): CA 60.517 60.517 62.738 -2.221 RESID 7 (P): CB 29.486 29.486 30.463 -0.977 RESID 8 (V): N 120.493 120.493 119.821 0.672 RESID 8 (V): HA 4.387 4.387 4.150 0.237 RESID 8 (V): CA 58.483 58.483 60.391 -1.908 RESID 8 (V): CB 31.177 31.177 35.359 -4.182 RESID 8 (V): H 8.177 8.177 7.624 0.553 RESID 9 (V): N 124.516 124.516 124.175 0.341 RESID 9 (V): HA 4.024 4.024 4.179 -0.155 RESID 9 (V): CA 60.336 60.336 62.911 -2.575 RESID 9 (V): CB 29.995 29.995 32.672 -2.677 RESID 9 (V): H 8.246 8.246 8.652 -0.406 RESID 10 (G): N 114.968 114.968 117.060 -2.092 RESID 10 (G): CA 42.318 42.318 45.022 -2.704 RESID 10 (G): H 8.595 8.595 8.331 0.264 RESID 11 (M): N 120.532 120.532 118.726 1.806 RESID 11 (M): CA 53.802 53.802 56.460 -2.658 RESID 11 (M): CB 30.698 30.698 31.577 -0.879 RESID 11 (M): H 8.320 8.320 8.321 -0.001 RESID 12 (D): N 120.515 120.515 118.768 1.747 RESID 12 (D): HA 4.637 4.637 4.848 -0.211 RESID 12 (D): CB 38.090 38.090 43.618 -5.528 RESID 12 (D): H 8.261 8.261 8.032 0.229 RESID 13 (K): N 123.685 123.685 126.073 -2.388 RESID 13 (K): HA 4.623 4.623 4.953 -0.330 RESID 13 (K): CA 50.898 50.898 55.827 -4.929 RESID 13 (K): CB 30.003 30.003 31.321 -1.318 RESID 13 (K): H 8.579 8.579 8.808 -0.229 RESID 14 (S): N 115.048 115.048 116.378 -1.330 RESID 14 (S): HA 4.447 4.447 4.660 -0.213 RESID 14 (S): CA 56.917 56.917 59.288 -2.371 RESID 14 (S): CB 61.536 61.536 64.020 -2.484 RESID 14 (S): H 8.507 8.507 8.953 -0.446 RESID 15 (L): N 119.294 119.294 117.179 2.115 RESID 15 (L): HA 3.989 3.989 4.576 -0.587 RESID 15 (L): CA 53.219 53.219 54.979 -1.760 RESID 15 (L): CB 39.813 39.813 41.916 -2.103 RESID 15 (L): H 6.908 6.908 7.593 -0.685 RESID 16 (F): N 117.103 117.103 118.750 -1.647 RESID 16 (F): HA 4.397 4.397 4.784 -0.387 RESID 16 (F): CA 56.719 56.719 57.952 -1.232 RESID 16 (F): CB 37.917 37.917 39.934 -2.017 RESID 16 (F): H 7.658 7.658 8.353 -0.695 RESID 17 (A): N 120.694 120.694 122.647 -1.953 RESID 17 (A): HA 3.964 3.964 4.796 -0.832 RESID 17 (A): CA 51.840 51.840 51.883 -0.043 RESID 17 (A): CB 15.004 15.004 19.242 -4.238 RESID 17 (A): H 7.514 7.514 8.075 -0.561 RESID 18 (G): N 110.007 110.007 105.581 4.426 RESID 18 (G): CA 43.150 43.150 44.730 -1.580 RESID 18 (G): H 8.204 8.204 8.302 -0.098 RESID 19 (N): N 119.323 119.323 118.749 0.574 RESID 19 (N): HA 4.733 4.733 4.918 -0.185 RESID 19 (N): CB 36.020 36.020 39.432 -3.412 RESID 19 (N): H 8.124 8.124 7.862 0.262 RESID 20 (T): N 116.844 116.844 116.779 0.065 RESID 20 (T): HA 4.243 4.243 4.253 -0.010 RESID 20 (T): CA 60.224 60.224 62.974 -2.750 RESID 20 (T): CB 66.167 66.167 68.752 -2.585 RESID 20 (T): H 8.400 8.400 8.629 -0.229 RESID 21 (V): N 117.661 117.661 120.268 -2.607 RESID 21 (V): HA 4.161 4.161 4.277 -0.116 RESID 21 (V): CA 59.739 59.739 61.686 -1.947 RESID 21 (V): CB 31.224 31.224 31.756 -0.532 RESID 21 (V): H 8.412 8.412 7.275 1.137 RESID 22 (I): N 120.465 120.465 121.284 -0.819 RESID 22 (I): HA 3.873 3.873 4.420 -0.547 RESID 22 (I): CA 59.860 59.860 59.532 0.328 RESID 22 (I): CB 37.052 37.052 39.135 -2.083 RESID 22 (I): H 7.300 7.300 7.508 -0.208 RESID 23 (R): N 122.168 122.168 126.049 -3.881 RESID 23 (R): HA 4.940 4.940 4.441 0.499 RESID 23 (R): CA 54.175 54.175 57.710 -3.535 RESID 23 (R): CB 30.921 30.921 30.955 -0.034 RESID 23 (R): H 8.328 8.328 8.675 -0.347 RESID 24 (E): N 117.968 117.968 116.671 1.297 RESID 24 (E): HA 5.100 5.100 4.934 0.166 RESID 24 (E): CA 51.948 51.948 55.209 -3.261 RESID 24 (E): CB 30.737 30.737 32.948 -2.211 RESID 24 (E): H 7.474 7.474 7.688 -0.214 RESID 25 (I): N 121.135 121.135 127.064 -5.929 RESID 25 (I): HA 4.205 4.205 4.453 -0.248 RESID 25 (I): CA 57.149 57.149 60.144 -2.995 RESID 25 (I): CB 39.882 39.882 39.305 0.577 RESID 25 (I): H 7.591 7.591 8.584 -0.993 RESID 26 (T): N 122.935 122.935 124.069 -1.134 RESID 26 (T): HA 4.999 4.999 4.502 0.497 RESID 26 (T): CA 59.185 59.185 63.709 -4.524 RESID 26 (T): CB 67.259 67.259 69.424 -2.165 RESID 26 (T): H 8.243 8.243 8.630 -0.387 RESID 27 (V): N 124.220 124.220 121.535 2.685 RESID 27 (V): HA 4.421 4.421 4.583 -0.162 RESID 27 (V): CA 58.144 58.144 60.133 -1.989 RESID 27 (V): CB 30.727 30.727 36.049 -5.322 RESID 27 (V): H 9.216 9.216 8.804 0.412 RESID 28 (Q): N 129.280 129.280 119.026 10.254 RESID 28 (Q): HA 4.702 4.702 5.109 -0.407 RESID 28 (Q): CB 25.480 25.480 30.103 -4.623 RESID 28 (Q): H 8.782 8.782 8.436 0.346 RESID 29 (P): HA 3.457 3.457 3.127 0.330 RESID 29 (P): CA 60.712 60.712 62.436 -1.724 RESID 29 (P): CB 30.122 30.122 32.183 -2.061 RESID 30 (N): N 113.396 113.396 117.644 -4.248 RESID 30 (N): HA 4.329 4.329 4.129 0.200 RESID 30 (N): CA 51.999 51.999 54.408 -2.409 RESID 30 (N): CB 34.627 34.627 36.846 -2.220 RESID 30 (N): H 8.199 8.199 8.537 -0.339 RESID 31 (I): N 115.907 115.907 120.469 -4.562 RESID 31 (I): HA 4.395 4.395 4.336 0.059 RESID 31 (I): CA 57.434 57.434 59.715 -2.281 RESID 31 (I): CB 36.859 36.859 38.355 -1.496 RESID 31 (I): H 8.201 8.201 7.936 0.265 RESID 32 (G): N 111.217 111.217 109.019 2.198 RESID 32 (G): CA 41.729 41.729 44.398 -2.669 RESID 32 (G): H 7.998 7.998 7.813 0.185 RESID 33 (L): N 120.007 120.007 122.444 -2.437 RESID 33 (L): HA 3.880 3.880 4.231 -0.351 RESID 33 (L): CA 53.595 53.595 55.120 -1.525 RESID 33 (L): CB 40.528 40.528 42.600 -2.072 RESID 33 (L): H 7.820 7.820 8.379 -0.559 RESID 34 (L): N 128.106 128.106 130.186 -2.080 RESID 34 (L): HA 4.485 4.485 4.300 0.185 RESID 34 (L): CA 51.078 51.078 53.521 -2.443 RESID 34 (L): CB 37.447 37.447 39.744 -2.297 RESID 34 (L): H 8.551 8.551 8.626 -0.075 RESID 35 (Y): N 121.473 121.473 120.195 1.278 RESID 35 (Y): HA 4.240 4.240 4.400 -0.160 RESID 35 (Y): CA 53.814 53.814 56.008 -2.194 RESID 35 (Y): CB 36.868 36.868 38.708 -1.839 RESID 35 (Y): H 6.363 6.363 7.761 -1.398 RESID 36 (D): N 119.590 119.590 119.458 0.132 RESID 36 (D): HA 3.980 3.980 4.644 -0.664 RESID 36 (D): CA 52.760 52.760 53.792 -1.032 RESID 36 (D): CB 37.119 37.119 41.078 -3.959 RESID 36 (D): H 8.573 8.573 8.428 0.145 RESID 37 (G): N 108.636 108.636 111.147 -2.511 RESID 37 (G): CA 44.335 44.335 45.429 -1.094 RESID 37 (G): H 7.903 7.903 8.794 -0.891 RESID 38 (M): N 120.339 120.339 118.917 1.422 RESID 38 (M): HA 3.631 3.631 3.697 -0.066 RESID 38 (M): CA 56.101 56.101 57.922 -1.821 RESID 38 (M): CB 29.166 29.166 31.773 -2.607 RESID 38 (M): H 7.873 7.873 7.301 0.572 RESID 39 (F): N 115.430 115.430 110.598 4.832 RESID 39 (F): HA 4.908 4.908 4.904 0.004 RESID 39 (F): CA 52.898 52.898 56.030 -3.132 RESID 39 (F): CB 36.647 36.647 39.302 -2.655 RESID 39 (F): H 8.504 8.504 7.329 1.175 RESID 40 (S): N 113.647 113.647 117.007 -3.360 RESID 40 (S): HA 4.238 4.238 4.242 -0.004 RESID 40 (S): CA 56.954 56.954 59.779 -2.825 RESID 40 (S): CB 60.458 60.458 62.762 -2.304 RESID 40 (S): H 7.264 7.264 7.670 -0.406 RESID 41 (G): N 115.225 115.225 115.640 -0.415 RESID 41 (G): CA 42.941 42.941 44.862 -1.921 RESID 41 (G): H 9.110 9.110 8.635 0.475 RESID 42 (C): N 120.385 120.385 122.814 -2.429 RESID 42 (C): HA 4.761 4.761 4.370 0.391 RESID 42 (C): CB 23.867 23.867 26.525 -2.658 RESID 42 (C): H 7.929 7.929 7.993 -0.064 RESID 43 (T): N 113.920 113.920 117.500 -3.580 RESID 43 (T): HA 3.863 3.863 4.165 -0.302 RESID 43 (T): CA 61.663 61.663 64.469 -2.805 RESID 43 (T): CB 66.027 66.027 68.656 -2.629 RESID 43 (T): H 7.495 7.495 8.643 -1.148 RESID 44 (A): N 123.479 123.479 125.410 -1.931 RESID 44 (A): HA 4.477 4.477 4.627 -0.150 RESID 44 (A): CA 48.198 48.198 51.107 -2.909 RESID 44 (A): CB 17.096 17.096 19.464 -2.368 RESID 44 (A): H 8.551 8.551 8.126 0.425 RESID 45 (L): N 121.070 121.070 121.834 -0.764 RESID 45 (L): HA 3.981 3.981 4.955 -0.974 RESID 45 (L): CA 53.838 53.838 54.525 -0.687 RESID 45 (L): CB 40.243 40.243 43.519 -3.276 RESID 45 (L): H 6.819 6.819 7.594 -0.775 RESID 46 (E): N 128.627 128.627 122.013 6.614 RESID 46 (E): HA 4.511 4.511 4.717 -0.206 RESID 46 (E): CA 54.357 54.357 55.700 -1.343 RESID 46 (E): CB 29.883 29.883 31.966 -2.083 RESID 46 (E): H 9.401 9.401 8.484 0.917 RESID 47 (K): N 116.297 116.297 119.161 -2.864 RESID 47 (K): HA 5.128 5.128 5.184 -0.056 RESID 47 (K): CA 52.808 52.808 55.157 -2.349 RESID 47 (K): CB 35.325 35.325 37.490 -2.165 RESID 47 (K): H 7.171 7.171 7.970 -0.799 RESID 48 (L): N 125.474 125.474 121.919 3.555 RESID 48 (L): HA 4.403 4.403 5.163 -0.760 RESID 48 (L): CA 50.489 50.489 53.302 -2.813 RESID 48 (L): CB 41.991 41.991 46.019 -4.028 RESID 48 (L): H 8.715 8.715 8.735 -0.020 RESID 49 (I): N 127.246 127.246 123.873 3.373 RESID 49 (I): HA 4.145 4.145 4.759 -0.614 RESID 49 (I): CA 58.314 58.314 60.262 -1.948 RESID 49 (I): CB 36.125 36.125 42.086 -5.961 RESID 49 (I): H 9.131 9.131 8.837 0.294 RESID 50 (L): N 128.685 128.685 124.667 4.018 RESID 50 (L): HA 4.417 4.417 5.140 -0.723 RESID 50 (L): CA 50.414 50.414 54.114 -3.700 RESID 50 (L): CB 36.390 36.390 43.568 -7.178 RESID 50 (L): H 8.553 8.553 8.686 -0.133 RESID 51 (T): N 109.751 109.751 115.055 -5.304 RESID 51 (T): HA 3.935 3.935 4.405 -0.470 RESID 51 (T): CA 60.194 60.194 62.026 -1.832 RESID 51 (T): CB 66.107 66.107 67.856 -1.749 RESID 51 (T): H 6.964 6.964 8.925 -1.961 RESID 52 (G): N 108.656 108.656 109.603 -0.947 RESID 52 (G): CA 42.432 42.432 44.624 -2.192 RESID 52 (G): H 8.409 8.409 7.654 0.755 RESID 53 (E): N 119.733 119.733 118.099 1.634 RESID 53 (E): HA 4.061 4.061 4.414 -0.353 RESID 53 (E): CA 54.296 54.296 56.202 -1.906 RESID 53 (E): CB 27.425 27.425 30.114 -2.689 RESID 53 (E): H 8.741 8.741 8.687 0.054 RESID 54 (D): N 118.231 118.231 115.314 2.917 RESID 54 (D): HA 5.035 5.035 4.836 0.199 RESID 54 (D): CA 46.882 46.882 51.346 -4.464 RESID 54 (D): CB 39.822 39.822 41.639 -1.817 RESID 54 (D): H 8.309 8.309 7.639 0.670 RESID 55 (P): HA 3.920 3.920 3.741 0.179 RESID 55 (P): CA 61.140 61.140 64.639 -3.499 RESID 55 (P): CB 30.606 30.606 32.193 -1.587 RESID 56 (S): N 108.966 108.966 114.382 -5.416 RESID 56 (S): HA 4.494 4.494 4.374 0.120 RESID 56 (S): CA 57.752 57.752 60.088 -2.336 RESID 56 (S): CB 60.574 60.574 62.887 -2.313 RESID 56 (S): H 7.998 7.998 8.447 -0.449 RESID 57 (A): N 123.346 123.346 122.468 0.878 RESID 57 (A): HA 4.197 4.197 4.270 -0.073 RESID 57 (A): CA 49.452 49.452 52.619 -3.167 RESID 57 (A): CB 17.341 17.341 19.146 -1.805 RESID 57 (A): H 7.770 7.770 7.994 -0.224 RESID 58 (Y): N 118.640 118.640 117.608 1.032 RESID 58 (Y): HA 4.844 4.844 4.691 0.153 RESID 58 (Y): CA 54.841 54.841 57.615 -2.774 RESID 58 (Y): CB 39.626 39.626 42.372 -2.746 RESID 58 (Y): H 7.878 7.878 7.777 0.101 RESID 59 (S): N 118.841 118.841 114.719 4.122 RESID 59 (S): HA 4.584 4.584 4.708 -0.124 RESID 59 (S): CA 54.332 54.332 57.139 -2.807 RESID 59 (S): CB 62.866 62.866 65.614 -2.748 RESID 59 (S): H 9.289 9.289 8.704 0.585 RESID 60 (A): N 125.034 125.034 126.227 -1.193 RESID 60 (A): HA 4.726 4.726 5.310 -0.584 RESID 60 (A): CB 20.233 20.233 21.760 -1.527 RESID 60 (A): H 7.473 7.473 8.282 -0.809 RESID 61 (G): N 109.267 109.267 108.178 1.089 RESID 61 (G): CA 41.504 41.504 44.897 -3.393 RESID 61 (G): H 9.368 9.368 8.160 1.208 RESID 62 (D): N 121.898 121.898 121.591 0.307 RESID 62 (D): HA 4.673 4.673 4.996 -0.323 RESID 62 (D): CB 38.468 38.468 41.883 -3.415 RESID 62 (D): H 9.236 9.236 8.520 0.716 RESID 63 (G): N 111.438 111.438 106.704 4.734 RESID 63 (G): CA 43.099 43.099 45.133 -2.034 RESID 63 (G): H 8.774 8.774 7.755 1.019 RESID 64 (L): N 125.900 125.900 125.338 0.562 RESID 64 (L): HA 4.169 4.169 4.104 0.065 RESID 64 (L): CA 56.103 56.103 57.234 -1.131 RESID 64 (L): CB 40.431 40.431 42.337 -1.907 RESID 64 (L): H 7.483 7.483 8.143 -0.660 RESID 65 (R): N 111.696 111.696 114.666 -2.970 RESID 65 (R): HA 4.057 4.057 4.395 -0.338 RESID 65 (R): CA 51.787 51.787 54.147 -2.360 RESID 65 (R): CB 26.474 26.474 28.540 -2.066 RESID 65 (R): H 8.071 8.071 7.382 0.689 RESID 66 (D): N 120.559 120.559 121.263 -0.704 RESID 66 (D): HA 4.121 4.121 4.481 -0.360 RESID 66 (D): CA 53.462 53.462 55.869 -2.407 RESID 66 (D): CB 37.557 37.557 42.277 -4.720 RESID 66 (D): H 7.293 7.293 7.662 -0.369 RESID 67 (G): N 110.131 110.131 111.232 -1.101 RESID 67 (G): CA 43.985 43.985 45.275 -1.290 RESID 67 (G): H 8.695 8.695 8.680 0.015 RESID 68 (A): N 123.462 123.462 122.057 1.405 RESID 68 (A): HA 4.385 4.385 4.632 -0.247 RESID 68 (A): CA 49.065 49.065 52.105 -3.039 RESID 68 (A): CB 19.402 19.402 21.387 -1.985 RESID 68 (A): H 8.058 8.058 7.147 0.911 RESID 69 (D): N 116.343 116.343 118.849 -2.506 RESID 69 (D): HA 4.524 4.524 4.805 -0.281 RESID 69 (D): CA 51.240 51.240 53.411 -2.171 RESID 69 (D): CB 39.076 39.076 41.472 -2.397 RESID 69 (D): H 8.721 8.721 8.681 0.040 RESID 70 (F): N 113.658 113.658 119.069 -5.411 RESID 70 (F): HA 4.648 4.648 4.747 -0.099 RESID 70 (F): CA 52.114 52.114 55.947 -3.833 RESID 70 (F): CB 38.375 38.375 39.871 -1.496 RESID 70 (F): H 5.865 5.865 7.339 -1.474 RESID 71 (L): N 119.766 119.766 121.117 -1.351 RESID 71 (L): HA 4.915 4.915 4.786 0.129 RESID 71 (L): CA 50.797 50.797 53.765 -2.968 RESID 71 (L): CB 41.482 41.482 46.100 -4.618 RESID 71 (L): H 7.964 7.964 8.087 -0.123 RESID 72 (I): N 123.675 123.675 121.787 1.888 RESID 72 (I): HA 4.728 4.728 4.829 -0.101 RESID 72 (I): CB 36.921 36.921 41.047 -4.126 RESID 72 (I): H 9.073 9.073 8.946 0.127 RESID 73 (C): N 125.409 125.409 124.173 1.236 RESID 73 (C): HA 5.534 5.534 5.473 0.061 RESID 73 (C): CA 54.056 54.056 57.486 -3.429 RESID 73 (C): CB 27.753 27.753 29.794 -2.042 RESID 73 (C): H 9.060 9.060 8.339 0.721 RESID 74 (V): N 114.408 114.408 118.225 -3.817 RESID 74 (V): HA 4.951 4.951 4.907 0.044 RESID 74 (V): CA 54.229 54.229 57.565 -3.336 RESID 74 (V): CB 29.675 29.675 34.345 -4.670 RESID 74 (V): H 7.938 7.938 8.799 -0.861 RESID 75 (P): HA 4.283 4.283 4.640 -0.357 RESID 75 (P): CA 60.889 60.889 62.790 -1.901 RESID 75 (P): CB 29.499 29.499 32.525 -3.026 RESID 76 (E): N 126.159 126.159 123.383 2.776 RESID 76 (E): HA 3.664 3.664 3.968 -0.304 RESID 76 (E): CA 58.112 58.112 59.677 -1.565 RESID 76 (E): CB 26.894 26.894 28.951 -2.057 RESID 76 (E): H 9.130 9.130 8.932 0.198 RESID 77 (E): N 117.145 117.145 119.391 -2.246 RESID 77 (E): HA 4.100 4.100 4.225 -0.125 RESID 77 (E): CA 55.734 55.734 57.403 -1.669 RESID 77 (E): CB 26.315 26.315 29.034 -2.719 RESID 77 (E): H 9.350 9.350 8.457 0.893 RESID 78 (A): N 120.398 120.398 120.626 -0.228 RESID 78 (A): HA 4.699 4.699 4.424 0.275 RESID 78 (A): CB 18.962 18.962 19.038 -0.076 RESID 78 (A): H 8.044 8.044 8.097 -0.053 RESID 79 (L): N 122.497 122.497 120.747 1.750 RESID 79 (L): HA 3.710 3.710 4.298 -0.588 RESID 79 (L): CA 56.837 56.837 58.331 -1.494 RESID 79 (L): CB 40.952 40.952 42.260 -1.308 RESID 79 (L): H 7.331 7.331 7.642 -0.311 RESID 80 (D): N 116.432 116.432 117.435 -1.003 RESID 80 (D): HA 4.357 4.357 4.281 0.076 RESID 80 (D): CA 54.751 54.751 57.241 -2.490 RESID 80 (D): CB 38.534 38.534 40.635 -2.101 RESID 80 (D): H 8.305 8.305 8.509 -0.204 RESID 81 (R): N 119.433 119.433 120.357 -0.924 RESID 81 (R): HA 3.894 3.894 3.998 -0.104 RESID 81 (R): CA 56.473 56.473 59.436 -2.963 RESID 81 (R): CB 27.481 27.481 30.113 -2.631 RESID 81 (R): H 7.638 7.638 7.795 -0.157 RESID 82 (Y): N 116.397 116.397 117.475 -1.078 RESID 82 (Y): HA 3.830 3.830 4.229 -0.399 RESID 82 (Y): CA 61.170 61.170 59.804 1.366 RESID 82 (Y): CB 37.031 37.031 37.471 -0.440 RESID 82 (Y): H 8.198 8.198 8.402 -0.204 RESID 83 (R): N 113.114 113.114 117.160 -4.046 RESID 83 (R): HA 3.728 3.728 3.949 -0.221 RESID 83 (R): CA 58.115 58.115 58.418 -0.303 RESID 83 (R): CB 28.107 28.107 29.772 -1.665 RESID 83 (R): H 8.151 8.151 6.852 1.299 RESID 84 (R): N 111.791 111.791 116.609 -4.818 RESID 84 (R): HA 4.386 4.386 4.442 -0.056 RESID 84 (R): CA 52.335 52.335 55.585 -3.250 RESID 84 (R): CB 27.987 27.987 30.430 -2.443 RESID 84 (R): H 7.571 7.571 7.289 0.282 RESID 85 (D): N 123.157 123.157 120.478 2.679 RESID 85 (D): HA 4.373 4.373 4.666 -0.293 RESID 85 (D): CA 52.852 52.852 54.231 -1.379 RESID 85 (D): CB 42.482 42.482 42.374 0.108 RESID 85 (D): H 7.200 7.200 7.675 -0.475 RESID 86 (Y): N 123.389 123.389 123.337 0.052 RESID 86 (Y): HA 4.092 4.092 4.458 -0.366 RESID 86 (Y): CA 58.674 58.674 61.441 -2.767 RESID 86 (Y): CB 35.801 35.801 39.233 -3.432 RESID 86 (Y): H 8.440 8.440 8.975 -0.535 RESID 87 (F): N 117.092 117.092 118.134 -1.042 RESID 87 (F): HA 4.378 4.378 4.619 -0.241 RESID 87 (F): CA 57.433 57.433 59.564 -2.131 RESID 87 (F): CB 37.442 37.442 40.404 -2.962 RESID 87 (F): H 7.931 7.931 8.608 -0.677 RESID 88 (W): N 121.396 121.396 119.775 1.621 RESID 88 (W): HA 3.798 3.798 4.532 -0.734 RESID 88 (W): CA 59.544 59.544 61.616 -2.072 RESID 88 (W): CB 26.293 26.293 29.197 -2.904 RESID 88 (W): H 9.757 9.757 9.697 0.060 RESID 89 (Q): N 117.760 117.760 119.306 -1.546 RESID 89 (Q): HA 4.393 4.393 4.006 0.387 RESID 89 (Q): CA 55.882 55.882 59.243 -3.361 RESID 89 (Q): CB 30.198 30.198 28.061 2.137 RESID 89 (Q): H 8.490 8.490 8.330 0.160 RESID 90 (T): N 118.285 118.285 115.223 3.062 RESID 90 (T): HA 3.686 3.686 3.969 -0.283 RESID 90 (T): CA 62.770 62.770 65.492 -2.722 RESID 90 (T): CB 66.664 66.664 68.605 -1.941 RESID 90 (T): H 7.932 7.932 7.906 0.026 RESID 91 (Y): N 118.448 118.448 118.757 -0.309 RESID 91 (Y): HA 4.975 4.975 4.726 0.249 RESID 91 (Y): CA 55.511 55.511 57.734 -2.224 RESID 91 (Y): CB 37.126 37.126 37.468 -0.342 RESID 91 (Y): H 8.009 8.009 7.589 0.420 RESID 92 (A): N 122.351 122.351 122.192 0.159 RESID 92 (A): HA 3.843 3.843 4.560 -0.717 RESID 92 (A): CA 54.108 54.108 53.850 0.258 RESID 92 (A): CB 16.505 16.505 17.888 -1.383 RESID 92 (A): H 7.665 7.665 7.720 -0.055 RESID 93 (A): N 117.548 117.548 120.190 -2.642 RESID 93 (A): HA 3.702 3.702 4.105 -0.403 RESID 93 (A): CA 51.371 51.371 53.219 -1.848 RESID 93 (A): CB 14.292 14.292 18.649 -4.357 RESID 93 (A): H 8.275 8.275 8.340 -0.065 RESID 94 (W): N 115.303 115.303 116.126 -0.823 RESID 94 (W): HA 4.669 4.669 4.841 -0.172 RESID 94 (W): CB 26.912 26.912 30.885 -3.973 RESID 94 (W): H 8.203 8.203 8.210 -0.007 RESID 95 (I): N 120.680 120.680 121.183 -0.503 RESID 95 (I): HA 5.325 5.325 4.237 1.088 RESID 95 (I): CA 57.930 57.930 60.460 -2.530 RESID 95 (I): CB 36.508 36.508 36.033 0.475 RESID 95 (I): H 7.153 7.153 8.025 -0.872 RESID 96 (Q): N 128.223 128.223 126.662 1.561 RESID 96 (Q): HA 4.691 4.691 4.887 -0.196 RESID 96 (Q): CB 28.885 28.885 28.991 -0.106 RESID 96 (Q): H 9.189 9.189 8.463 0.726 RESID 97 (P): HA 4.833 4.833 4.855 -0.022 RESID 97 (P): CA 59.122 59.122 62.646 -3.524 RESID 97 (P): CB 29.515 29.515 32.712 -3.196 RESID 98 (M): N 120.815 120.815 120.365 0.450 RESID 98 (M): HA 4.116 4.116 4.366 -0.250 RESID 98 (M): CA 52.944 52.944 55.814 -2.870 RESID 98 (M): CB 30.981 30.981 32.995 -2.014 RESID 98 (M): H 8.551 8.551 8.387 0.164 RESID 99 (E): N 124.677 124.677 119.773 4.904 RESID 99 (E): HA 4.220 4.220 4.506 -0.286 RESID 99 (E): CA 53.952 53.952 55.744 -1.792 RESID 99 (E): CB 27.803 27.803 30.951 -3.148 RESID 99 (E): H 8.532 8.532 8.391 0.141 N HA C CA CB H RESID 3 (H): ----- -0.267 ----- -3.018 -3.624 ----- RESID 4 (E): -0.211 -0.121 ----- -1.651 -3.987 -0.023 RESID 5 (G): -0.768 ----- ----- -2.443 ----- 0.054 RESID 6 (E): -1.548 0.132 ----- -1.543 -2.347 -0.298 RESID 7 (P): ----- 0.160 ----- -2.221 -0.977 ----- RESID 8 (V): 0.672 0.237 ----- -1.908 -4.182 0.553 RESID 9 (V): 0.341 -0.155 ----- -2.575 -2.677 -0.406 RESID 10 (G): -2.092 ----- ----- -2.704 ----- 0.264 RESID 11 (M): 1.806 ----- ----- -2.658 -0.879 -0.001 RESID 12 (D): 1.747 -0.211 ----- ----- -5.528 0.229 RESID 13 (K): -2.388 -0.330 ----- -4.929 -1.318 -0.229 RESID 14 (S): -1.330 -0.213 ----- -2.371 -2.484 -0.446 RESID 15 (L): 2.115 -0.587 ----- -1.760 -2.103 -0.685 RESID 16 (F): -1.647 -0.387 ----- -1.232 -2.017 -0.695 RESID 17 (A): -1.953 -0.832 ----- -0.043 -4.238 -0.561 RESID 18 (G): 4.426 ----- ----- -1.580 ----- -0.098 RESID 19 (N): 0.574 -0.185 ----- ----- -3.412 0.262 RESID 20 (T): 0.065 -0.010 ----- -2.750 -2.585 -0.229 RESID 21 (V): -2.607 -0.116 ----- -1.947 -0.532 1.137 RESID 22 (I): -0.819 -0.547 ----- 0.328 -2.083 -0.208 RESID 23 (R): -3.881 0.499 ----- -3.535 -0.034 -0.347 RESID 24 (E): 1.297 0.166 ----- -3.261 -2.211 -0.214 RESID 25 (I): -5.929 -0.248 ----- -2.995 0.577 -0.993 RESID 26 (T): -1.134 0.497 ----- -4.524 -2.165 -0.387 RESID 27 (V): 2.685 -0.162 ----- -1.989 -5.322 0.412 RESID 28 (Q): 10.254 -0.407 ----- ----- -4.623 0.346 RESID 29 (P): ----- 0.330 ----- -1.724 -2.061 ----- RESID 30 (N): -4.248 0.200 ----- -2.409 -2.220 -0.339 RESID 31 (I): -4.562 0.059 ----- -2.281 -1.496 0.265 RESID 32 (G): 2.198 ----- ----- -2.669 ----- 0.185 RESID 33 (L): -2.437 -0.351 ----- -1.525 -2.072 -0.559 RESID 34 (L): -2.080 0.185 ----- -2.443 -2.297 -0.075 RESID 35 (Y): 1.278 -0.160 ----- -2.194 -1.839 -1.398 RESID 36 (D): 0.132 -0.664 ----- -1.032 -3.959 0.145 RESID 37 (G): -2.511 ----- ----- -1.094 ----- -0.891 RESID 38 (M): 1.422 -0.066 ----- -1.821 -2.607 0.572 RESID 39 (F): 4.832 0.004 ----- -3.132 -2.655 1.175 RESID 40 (S): -3.360 -0.004 ----- -2.825 -2.304 -0.406 RESID 41 (G): -0.415 ----- ----- -1.921 ----- 0.475 RESID 42 (C): -2.429 0.391 ----- ----- -2.658 -0.064 RESID 43 (T): -3.580 -0.302 ----- -2.805 -2.629 -1.148 RESID 44 (A): -1.931 -0.150 ----- -2.909 -2.368 0.425 RESID 45 (L): -0.764 -0.974 ----- -0.687 -3.276 -0.775 RESID 46 (E): 6.614 -0.206 ----- -1.343 -2.083 0.917 RESID 47 (K): -2.864 -0.056 ----- -2.349 -2.165 -0.799 RESID 48 (L): 3.555 -0.760 ----- -2.813 -4.028 -0.020 RESID 49 (I): 3.373 -0.614 ----- -1.948 -5.961 0.294 RESID 50 (L): 4.018 -0.723 ----- -3.700 -7.178 -0.133 RESID 51 (T): -5.304 -0.470 ----- -1.832 -1.749 -1.961 RESID 52 (G): -0.947 ----- ----- -2.192 ----- 0.755 RESID 53 (E): 1.634 -0.353 ----- -1.906 -2.689 0.054 RESID 54 (D): 2.917 0.199 ----- -4.464 -1.817 0.670 RESID 55 (P): ----- 0.179 ----- -3.499 -1.587 ----- RESID 56 (S): -5.416 0.120 ----- -2.336 -2.313 -0.449 RESID 57 (A): 0.878 -0.073 ----- -3.167 -1.805 -0.224 RESID 58 (Y): 1.032 0.153 ----- -2.774 -2.746 0.101 RESID 59 (S): 4.122 -0.124 ----- -2.807 -2.748 0.585 RESID 60 (A): -1.193 -0.584 ----- ----- -1.527 -0.809 RESID 61 (G): 1.089 ----- ----- -3.393 ----- 1.208 RESID 62 (D): 0.307 -0.323 ----- ----- -3.415 0.716 RESID 63 (G): 4.734 ----- ----- -2.034 ----- 1.019 RESID 64 (L): 0.562 0.065 ----- -1.131 -1.907 -0.660 RESID 65 (R): -2.970 -0.338 ----- -2.360 -2.066 0.689 RESID 66 (D): -0.704 -0.360 ----- -2.407 -4.720 -0.369 RESID 67 (G): -1.101 ----- ----- -1.290 ----- 0.015 RESID 68 (A): 1.405 -0.247 ----- -3.039 -1.985 0.911 RESID 69 (D): -2.506 -0.281 ----- -2.171 -2.397 0.040 RESID 70 (F): -5.411 -0.099 ----- -3.833 -1.496 -1.474 RESID 71 (L): -1.351 0.129 ----- -2.968 -4.618 -0.123 RESID 72 (I): 1.888 -0.101 ----- ----- -4.126 0.127 RESID 73 (C): 1.236 0.061 ----- -3.429 -2.042 0.721 RESID 74 (V): -3.817 0.044 ----- -3.336 -4.670 -0.861 RESID 75 (P): ----- -0.357 ----- -1.901 -3.026 ----- RESID 76 (E): 2.776 -0.304 ----- -1.565 -2.057 0.198 RESID 77 (E): -2.246 -0.125 ----- -1.669 -2.719 0.893 RESID 78 (A): -0.228 0.275 ----- ----- -0.076 -0.053 RESID 79 (L): 1.750 -0.588 ----- -1.494 -1.308 -0.311 RESID 80 (D): -1.003 0.076 ----- -2.490 -2.101 -0.204 RESID 81 (R): -0.924 -0.104 ----- -2.963 -2.631 -0.157 RESID 82 (Y): -1.078 -0.399 ----- 1.366 -0.440 -0.204 RESID 83 (R): -4.046 -0.221 ----- -0.303 -1.665 1.299 RESID 84 (R): -4.818 -0.056 ----- -3.250 -2.443 0.282 RESID 85 (D): 2.679 -0.293 ----- -1.379 0.108 -0.475 RESID 86 (Y): 0.052 -0.366 ----- -2.767 -3.432 -0.535 RESID 87 (F): -1.042 -0.241 ----- -2.131 -2.962 -0.677 RESID 88 (W): 1.621 -0.734 ----- -2.072 -2.904 0.060 RESID 89 (Q): -1.546 0.387 ----- -3.361 2.137 0.160 RESID 90 (T): 3.062 -0.283 ----- -2.722 -1.941 0.026 RESID 91 (Y): -0.309 0.249 ----- -2.224 -0.342 0.420 RESID 92 (A): 0.159 -0.717 ----- 0.258 -1.383 -0.055 RESID 93 (A): -2.642 -0.403 ----- -1.848 -4.357 -0.065 RESID 94 (W): -0.823 -0.172 ----- ----- -3.973 -0.007 RESID 95 (I): -0.503 1.088 ----- -2.530 0.475 -0.872 RESID 96 (Q): 1.561 -0.196 ----- ----- -0.106 0.726 RESID 97 (P): ----- -0.022 ----- -3.524 -3.196 ----- RESID 98 (M): 0.450 -0.250 ----- -2.870 -2.014 0.164 RESID 99 (E): 4.904 -0.286 ----- -1.792 -3.148 0.141 DATA CS_STAT_INFO N RMS: 2.849 ppm Count: 91 Average Difference: 0.167 +/- 2.860 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 87 Average Difference: 0.158 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.504 ppm Count: 88 Average Difference: 2.286 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 2.858 ppm Count: 88 Average Difference: 2.446 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 91 Average Difference: 0.036 +/- 0.615 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.373 4.373 5.028 -0.655 RESID 2 (S): CA 55.756 55.756 57.383 -1.627 RESID 2 (S): CB 61.143 61.143 65.594 -4.451 RESID 3 (H): HA 4.613 4.613 4.845 -0.232 RESID 3 (H): CA 52.991 52.991 56.386 -3.395 RESID 3 (H): CB 26.607 26.607 30.225 -3.618 RESID 4 (E): N 122.124 122.124 120.110 2.014 RESID 4 (E): HA 4.171 4.171 4.490 -0.319 RESID 4 (E): CA 54.441 54.441 55.914 -1.473 RESID 4 (E): CB 27.585 27.585 31.922 -4.337 RESID 4 (E): H 8.415 8.415 8.231 0.184 RESID 5 (G): N 110.434 110.434 110.789 -0.355 RESID 5 (G): CA 42.610 42.610 45.224 -2.614 RESID 5 (G): H 8.488 8.488 8.561 -0.073 RESID 6 (E): N 121.376 121.376 122.433 -1.057 RESID 6 (E): HA 4.560 4.560 4.564 -0.004 RESID 6 (E): CA 51.629 51.629 53.061 -1.432 RESID 6 (E): CB 26.998 26.998 30.028 -3.030 RESID 6 (E): H 7.954 7.954 8.646 -0.692 RESID 7 (P): HA 4.464 4.464 4.104 0.360 RESID 7 (P): CA 60.517 60.517 62.730 -2.213 RESID 7 (P): CB 29.486 29.486 30.568 -1.082 RESID 8 (V): N 120.493 120.493 118.842 1.651 RESID 8 (V): HA 4.387 4.387 4.302 0.085 RESID 8 (V): CA 58.483 58.483 59.688 -1.205 RESID 8 (V): CB 31.177 31.177 36.058 -4.881 RESID 8 (V): H 8.177 8.177 7.726 0.451 RESID 9 (V): N 124.516 124.516 122.751 1.765 RESID 9 (V): HA 4.024 4.024 4.558 -0.534 RESID 9 (V): CA 60.336 60.336 62.311 -1.975 RESID 9 (V): CB 29.995 29.995 30.640 -0.645 RESID 9 (V): H 8.246 8.246 8.902 -0.656 RESID 10 (G): N 114.968 114.968 112.463 2.505 RESID 10 (G): CA 42.318 42.318 44.237 -1.919 RESID 10 (G): H 8.595 8.595 7.914 0.681 RESID 11 (M): N 120.532 120.532 120.914 -0.382 RESID 11 (M): CA 53.802 53.802 57.460 -3.658 RESID 11 (M): CB 30.698 30.698 30.753 -0.055 RESID 11 (M): H 8.320 8.320 8.373 -0.053 RESID 12 (D): N 120.515 120.515 123.339 -2.824 RESID 12 (D): HA 4.637 4.637 4.625 0.012 RESID 12 (D): CB 38.090 38.090 40.570 -2.480 RESID 12 (D): H 8.261 8.261 8.282 -0.021 RESID 13 (K): N 123.685 123.685 127.376 -3.691 RESID 13 (K): HA 4.623 4.623 4.796 -0.173 RESID 13 (K): CA 50.898 50.898 55.885 -4.987 RESID 13 (K): CB 30.003 30.003 30.667 -0.664 RESID 13 (K): H 8.579 8.579 8.377 0.202 RESID 14 (S): N 115.048 115.048 115.511 -0.463 RESID 14 (S): HA 4.447 4.447 4.842 -0.395 RESID 14 (S): CA 56.917 56.917 59.030 -2.113 RESID 14 (S): CB 61.536 61.536 65.355 -3.819 RESID 14 (S): H 8.507 8.507 8.407 0.100 RESID 15 (L): N 119.294 119.294 118.480 0.814 RESID 15 (L): HA 3.989 3.989 4.895 -0.906 RESID 15 (L): CA 53.219 53.219 54.784 -1.565 RESID 15 (L): CB 39.813 39.813 41.818 -2.005 RESID 15 (L): H 6.908 6.908 7.991 -1.083 RESID 16 (F): N 117.103 117.103 120.988 -3.885 RESID 16 (F): HA 4.397 4.397 4.370 0.027 RESID 16 (F): CA 56.719 56.719 60.625 -3.906 RESID 16 (F): CB 37.917 37.917 38.265 -0.348 RESID 16 (F): H 7.658 7.658 8.329 -0.671 RESID 17 (A): N 120.694 120.694 119.663 1.031 RESID 17 (A): HA 3.964 3.964 4.470 -0.506 RESID 17 (A): CA 51.840 51.840 52.142 -0.302 RESID 17 (A): CB 15.004 15.004 16.824 -1.820 RESID 17 (A): H 7.514 7.514 8.289 -0.775 RESID 18 (G): N 110.007 110.007 107.541 2.466 RESID 18 (G): CA 43.150 43.150 45.083 -1.933 RESID 18 (G): H 8.204 8.204 8.199 0.005 RESID 19 (N): N 119.323 119.323 121.415 -2.092 RESID 19 (N): HA 4.733 4.733 4.841 -0.108 RESID 19 (N): CB 36.020 36.020 38.859 -2.839 RESID 19 (N): H 8.124 8.124 7.709 0.415 RESID 20 (T): N 116.844 116.844 115.341 1.503 RESID 20 (T): HA 4.243 4.243 4.272 -0.029 RESID 20 (T): CA 60.224 60.224 63.709 -3.485 RESID 20 (T): CB 66.167 66.167 69.027 -2.860 RESID 20 (T): H 8.400 8.400 8.101 0.299 RESID 21 (V): N 117.661 117.661 120.492 -2.831 RESID 21 (V): HA 4.161 4.161 4.229 -0.068 RESID 21 (V): CA 59.739 59.739 61.675 -1.936 RESID 21 (V): CB 31.224 31.224 32.905 -1.681 RESID 21 (V): H 8.412 8.412 7.458 0.954 RESID 22 (I): N 120.465 120.465 122.475 -2.010 RESID 22 (I): HA 3.873 3.873 4.475 -0.602 RESID 22 (I): CA 59.860 59.860 59.554 0.306 RESID 22 (I): CB 37.052 37.052 39.404 -2.352 RESID 22 (I): H 7.300 7.300 7.641 -0.341 RESID 23 (R): N 122.168 122.168 125.890 -3.722 RESID 23 (R): HA 4.940 4.940 4.286 0.654 RESID 23 (R): CA 54.175 54.175 57.187 -3.012 RESID 23 (R): CB 30.921 30.921 31.030 -0.109 RESID 23 (R): H 8.328 8.328 8.686 -0.358 RESID 24 (E): N 117.968 117.968 115.871 2.097 RESID 24 (E): HA 5.100 5.100 5.009 0.091 RESID 24 (E): CA 51.948 51.948 54.919 -2.971 RESID 24 (E): CB 30.737 30.737 33.385 -2.648 RESID 24 (E): H 7.474 7.474 7.842 -0.368 RESID 25 (I): N 121.135 121.135 124.695 -3.560 RESID 25 (I): HA 4.205 4.205 4.487 -0.282 RESID 25 (I): CA 57.149 57.149 60.445 -3.296 RESID 25 (I): CB 39.882 39.882 41.444 -1.562 RESID 25 (I): H 7.591 7.591 8.277 -0.686 RESID 26 (T): N 122.935 122.935 125.159 -2.224 RESID 26 (T): HA 4.999 4.999 4.743 0.256 RESID 26 (T): CA 59.185 59.185 62.218 -3.033 RESID 26 (T): CB 67.259 67.259 69.246 -1.987 RESID 26 (T): H 8.243 8.243 8.717 -0.474 RESID 27 (V): N 124.220 124.220 129.616 -5.396 RESID 27 (V): HA 4.421 4.421 4.467 -0.046 RESID 27 (V): CA 58.144 58.144 60.387 -2.243 RESID 27 (V): CB 30.727 30.727 31.358 -0.631 RESID 27 (V): H 9.216 9.216 9.368 -0.152 RESID 28 (Q): N 129.280 129.280 128.834 0.446 RESID 28 (Q): HA 4.702 4.702 4.714 -0.012 RESID 28 (Q): CB 25.480 25.480 27.785 -2.304 RESID 28 (Q): H 8.782 8.782 8.520 0.262 RESID 29 (P): HA 3.457 3.457 3.054 0.403 RESID 29 (P): CA 60.712 60.712 61.978 -1.266 RESID 29 (P): CB 30.122 30.122 32.382 -2.260 RESID 30 (N): N 113.396 113.396 113.900 -0.504 RESID 30 (N): HA 4.329 4.329 4.163 0.166 RESID 30 (N): CA 51.999 51.999 54.350 -2.351 RESID 30 (N): CB 34.627 34.627 36.984 -2.357 RESID 30 (N): H 8.199 8.199 8.425 -0.226 RESID 31 (I): N 115.907 115.907 116.841 -0.934 RESID 31 (I): HA 4.395 4.395 4.435 -0.040 RESID 31 (I): CA 57.434 57.434 60.157 -2.723 RESID 31 (I): CB 36.859 36.859 39.013 -2.154 RESID 31 (I): H 8.201 8.201 7.971 0.230 RESID 32 (G): N 111.217 111.217 106.274 4.943 RESID 32 (G): CA 41.729 41.729 44.040 -2.311 RESID 32 (G): H 7.998 7.998 7.575 0.423 RESID 33 (L): N 120.007 120.007 121.490 -1.483 RESID 33 (L): HA 3.880 3.880 4.462 -0.582 RESID 33 (L): CA 53.595 53.595 54.957 -1.362 RESID 33 (L): CB 40.528 40.528 42.465 -1.937 RESID 33 (L): H 7.820 7.820 8.343 -0.523 RESID 34 (L): N 128.106 128.106 129.421 -1.315 RESID 34 (L): HA 4.485 4.485 4.109 0.376 RESID 34 (L): CA 51.078 51.078 54.383 -3.305 RESID 34 (L): CB 37.447 37.447 39.786 -2.339 RESID 34 (L): H 8.551 8.551 8.737 -0.186 RESID 35 (Y): N 121.473 121.473 122.954 -1.481 RESID 35 (Y): HA 4.240 4.240 4.422 -0.182 RESID 35 (Y): CA 53.814 53.814 55.662 -1.848 RESID 35 (Y): CB 36.868 36.868 38.974 -2.106 RESID 35 (Y): H 6.363 6.363 7.706 -1.343 RESID 36 (D): N 119.590 119.590 119.413 0.177 RESID 36 (D): HA 3.980 3.980 4.311 -0.331 RESID 36 (D): CA 52.760 52.760 55.191 -2.430 RESID 36 (D): CB 37.119 37.119 40.904 -3.785 RESID 36 (D): H 8.573 8.573 8.447 0.126 RESID 37 (G): N 108.636 108.636 116.194 -7.558 RESID 37 (G): CA 44.335 44.335 45.862 -1.527 RESID 37 (G): H 7.903 7.903 8.594 -0.691 RESID 38 (M): N 120.339 120.339 118.621 1.718 RESID 38 (M): HA 3.631 3.631 2.985 0.646 RESID 38 (M): CA 56.101 56.101 58.031 -1.930 RESID 38 (M): CB 29.166 29.166 31.413 -2.247 RESID 38 (M): H 7.873 7.873 7.222 0.651 RESID 39 (F): N 115.430 115.430 111.710 3.720 RESID 39 (F): HA 4.908 4.908 4.798 0.110 RESID 39 (F): CA 52.898 52.898 56.111 -3.213 RESID 39 (F): CB 36.647 36.647 38.445 -1.798 RESID 39 (F): H 8.504 8.504 7.499 1.005 RESID 40 (S): N 113.647 113.647 117.400 -3.753 RESID 40 (S): HA 4.238 4.238 4.119 0.119 RESID 40 (S): CA 56.954 56.954 60.165 -3.211 RESID 40 (S): CB 60.458 60.458 62.987 -2.529 RESID 40 (S): H 7.264 7.264 7.988 -0.724 RESID 41 (G): N 115.225 115.225 114.745 0.480 RESID 41 (G): CA 42.941 42.941 45.573 -2.632 RESID 41 (G): H 9.110 9.110 8.793 0.317 RESID 42 (C): N 120.385 120.385 121.253 -0.868 RESID 42 (C): HA 4.761 4.761 4.449 0.312 RESID 42 (C): CB 23.867 23.867 25.749 -1.882 RESID 42 (C): H 7.929 7.929 8.247 -0.318 RESID 43 (T): N 113.920 113.920 116.183 -2.263 RESID 43 (T): HA 3.863 3.863 4.182 -0.319 RESID 43 (T): CA 61.663 61.663 63.081 -1.418 RESID 43 (T): CB 66.027 66.027 68.904 -2.877 RESID 43 (T): H 7.495 7.495 7.972 -0.477 RESID 44 (A): N 123.479 123.479 123.789 -0.310 RESID 44 (A): HA 4.477 4.477 4.629 -0.152 RESID 44 (A): CA 48.198 48.198 51.335 -3.137 RESID 44 (A): CB 17.096 17.096 19.809 -2.713 RESID 44 (A): H 8.551 8.551 7.744 0.807 RESID 45 (L): N 121.070 121.070 121.549 -0.479 RESID 45 (L): HA 3.981 3.981 4.976 -0.995 RESID 45 (L): CA 53.838 53.838 54.791 -0.953 RESID 45 (L): CB 40.243 40.243 44.981 -4.739 RESID 45 (L): H 6.819 6.819 7.744 -0.925 RESID 46 (E): N 128.627 128.627 123.294 5.333 RESID 46 (E): HA 4.511 4.511 4.670 -0.159 RESID 46 (E): CA 54.357 54.357 56.369 -2.012 RESID 46 (E): CB 29.883 29.883 33.133 -3.250 RESID 46 (E): H 9.401 9.401 8.335 1.066 RESID 47 (K): N 116.297 116.297 120.770 -4.473 RESID 47 (K): HA 5.128 5.128 4.691 0.437 RESID 47 (K): CA 52.808 52.808 55.701 -2.893 RESID 47 (K): CB 35.325 35.325 35.353 -0.028 RESID 47 (K): H 7.171 7.171 8.348 -1.177 RESID 48 (L): N 125.474 125.474 123.335 2.139 RESID 48 (L): HA 4.403 4.403 5.016 -0.613 RESID 48 (L): CA 50.489 50.489 53.597 -3.108 RESID 48 (L): CB 41.991 41.991 46.591 -4.600 RESID 48 (L): H 8.715 8.715 8.134 0.581 RESID 49 (I): N 127.246 127.246 122.356 4.890 RESID 49 (I): HA 4.145 4.145 4.385 -0.240 RESID 49 (I): CA 58.314 58.314 60.347 -2.033 RESID 49 (I): CB 36.125 36.125 41.508 -5.383 RESID 49 (I): H 9.131 9.131 8.988 0.143 RESID 50 (L): N 128.685 128.685 123.716 4.969 RESID 50 (L): HA 4.417 4.417 5.533 -1.116 RESID 50 (L): CA 50.414 50.414 53.743 -3.329 RESID 50 (L): CB 36.390 36.390 44.624 -8.234 RESID 50 (L): H 8.553 8.553 8.287 0.266 RESID 51 (T): N 109.751 109.751 110.768 -1.017 RESID 51 (T): HA 3.935 3.935 4.660 -0.725 RESID 51 (T): CA 60.194 60.194 61.114 -0.920 RESID 51 (T): CB 66.107 66.107 70.077 -3.970 RESID 51 (T): H 6.964 6.964 8.508 -1.544 RESID 52 (G): N 108.656 108.656 111.465 -2.809 RESID 52 (G): CA 42.432 42.432 44.574 -2.142 RESID 52 (G): H 8.409 8.409 7.754 0.655 RESID 53 (E): N 119.733 119.733 118.033 1.700 RESID 53 (E): HA 4.061 4.061 4.531 -0.470 RESID 53 (E): CA 54.296 54.296 56.096 -1.800 RESID 53 (E): CB 27.425 27.425 30.988 -3.563 RESID 53 (E): H 8.741 8.741 8.695 0.046 RESID 54 (D): N 118.231 118.231 117.568 0.663 RESID 54 (D): HA 5.035 5.035 4.992 0.043 RESID 54 (D): CA 46.882 46.882 51.459 -4.577 RESID 54 (D): CB 39.822 39.822 43.594 -3.772 RESID 54 (D): H 8.309 8.309 8.100 0.209 RESID 55 (P): HA 3.920 3.920 3.611 0.309 RESID 55 (P): CA 61.140 61.140 63.875 -2.735 RESID 55 (P): CB 30.606 30.606 31.641 -1.035 RESID 56 (S): N 108.966 108.966 114.960 -5.994 RESID 56 (S): HA 4.494 4.494 4.372 0.122 RESID 56 (S): CA 57.752 57.752 60.289 -2.537 RESID 56 (S): CB 60.574 60.574 62.694 -2.120 RESID 56 (S): H 7.998 7.998 8.698 -0.700 RESID 57 (A): N 123.346 123.346 121.696 1.650 RESID 57 (A): HA 4.197 4.197 4.306 -0.109 RESID 57 (A): CA 49.452 49.452 53.124 -3.672 RESID 57 (A): CB 17.341 17.341 19.474 -2.132 RESID 57 (A): H 7.770 7.770 7.418 0.352 RESID 58 (Y): N 118.640 118.640 116.701 1.939 RESID 58 (Y): HA 4.844 4.844 4.781 0.063 RESID 58 (Y): CA 54.841 54.841 57.604 -2.763 RESID 58 (Y): CB 39.626 39.626 42.389 -2.763 RESID 58 (Y): H 7.878 7.878 7.683 0.195 RESID 59 (S): N 118.841 118.841 116.906 1.935 RESID 59 (S): HA 4.584 4.584 4.966 -0.382 RESID 59 (S): CA 54.332 54.332 58.225 -3.893 RESID 59 (S): CB 62.866 62.866 66.208 -3.342 RESID 59 (S): H 9.289 9.289 9.293 -0.005 RESID 60 (A): N 125.034 125.034 127.358 -2.324 RESID 60 (A): HA 4.726 4.726 4.900 -0.174 RESID 60 (A): CB 20.233 20.233 19.932 0.301 RESID 60 (A): H 7.473 7.473 8.944 -1.471 RESID 61 (G): N 109.267 109.267 108.623 0.644 RESID 61 (G): CA 41.504 41.504 47.073 -5.569 RESID 61 (G): H 9.368 9.368 8.397 0.971 RESID 62 (D): N 121.898 121.898 124.177 -2.279 RESID 62 (D): HA 4.673 4.673 4.856 -0.183 RESID 62 (D): CB 38.468 38.468 42.796 -4.328 RESID 62 (D): H 9.236 9.236 8.196 1.040 RESID 63 (G): N 111.438 111.438 107.946 3.492 RESID 63 (G): CA 43.099 43.099 44.370 -1.271 RESID 63 (G): H 8.774 8.774 7.631 1.143 RESID 64 (L): N 125.900 125.900 121.429 4.471 RESID 64 (L): HA 4.169 4.169 3.943 0.226 RESID 64 (L): CA 56.103 56.103 57.181 -1.078 RESID 64 (L): CB 40.431 40.431 42.130 -1.699 RESID 64 (L): H 7.483 7.483 7.182 0.301 RESID 65 (R): N 111.696 111.696 117.462 -5.766 RESID 65 (R): HA 4.057 4.057 4.610 -0.553 RESID 65 (R): CA 51.787 51.787 55.092 -3.305 RESID 65 (R): CB 26.474 26.474 29.956 -3.482 RESID 65 (R): H 8.071 8.071 7.979 0.092 RESID 66 (D): N 120.559 120.559 121.529 -0.970 RESID 66 (D): HA 4.121 4.121 4.804 -0.683 RESID 66 (D): CA 53.462 53.462 53.408 0.054 RESID 66 (D): CB 37.557 37.557 43.572 -6.015 RESID 66 (D): H 7.293 7.293 7.724 -0.431 RESID 67 (G): N 110.131 110.131 108.599 1.532 RESID 67 (G): CA 43.985 43.985 45.990 -2.005 RESID 67 (G): H 8.695 8.695 8.531 0.164 RESID 68 (A): N 123.462 123.462 121.110 2.352 RESID 68 (A): HA 4.385 4.385 4.975 -0.590 RESID 68 (A): CA 49.065 49.065 51.676 -2.611 RESID 68 (A): CB 19.402 19.402 21.955 -2.553 RESID 68 (A): H 8.058 8.058 7.439 0.619 RESID 69 (D): N 116.343 116.343 120.596 -4.253 RESID 69 (D): HA 4.524 4.524 4.847 -0.323 RESID 69 (D): CA 51.240 51.240 53.304 -2.064 RESID 69 (D): CB 39.076 39.076 40.961 -1.885 RESID 69 (D): H 8.721 8.721 8.764 -0.043 RESID 70 (F): N 113.658 113.658 120.379 -6.721 RESID 70 (F): HA 4.648 4.648 5.228 -0.580 RESID 70 (F): CA 52.114 52.114 55.365 -3.251 RESID 70 (F): CB 38.375 38.375 40.871 -2.496 RESID 70 (F): H 5.865 5.865 7.369 -1.504 RESID 71 (L): N 119.766 119.766 119.382 0.384 RESID 71 (L): HA 4.915 4.915 4.941 -0.026 RESID 71 (L): CA 50.797 50.797 53.884 -3.087 RESID 71 (L): CB 41.482 41.482 47.112 -5.630 RESID 71 (L): H 7.964 7.964 8.982 -1.018 RESID 72 (I): N 123.675 123.675 121.898 1.777 RESID 72 (I): HA 4.728 4.728 4.456 0.272 RESID 72 (I): CB 36.921 36.921 39.322 -2.401 RESID 72 (I): H 9.073 9.073 9.234 -0.161 RESID 73 (C): N 125.409 125.409 128.363 -2.954 RESID 73 (C): HA 5.534 5.534 5.207 0.327 RESID 73 (C): CA 54.056 54.056 59.974 -5.918 RESID 73 (C): CB 27.753 27.753 28.994 -1.241 RESID 73 (C): H 9.060 9.060 8.259 0.801 RESID 74 (V): N 114.408 114.408 117.331 -2.923 RESID 74 (V): HA 4.951 4.951 4.463 0.488 RESID 74 (V): CA 54.229 54.229 57.806 -3.577 RESID 74 (V): CB 29.675 29.675 33.152 -3.477 RESID 74 (V): H 7.938 7.938 8.616 -0.678 RESID 75 (P): HA 4.283 4.283 4.628 -0.345 RESID 75 (P): CA 60.889 60.889 62.547 -1.658 RESID 75 (P): CB 29.499 29.499 32.548 -3.049 RESID 76 (E): N 126.159 126.159 122.706 3.453 RESID 76 (E): HA 3.664 3.664 3.813 -0.149 RESID 76 (E): CA 58.112 58.112 59.622 -1.510 RESID 76 (E): CB 26.894 26.894 28.814 -1.919 RESID 76 (E): H 9.130 9.130 8.814 0.316 RESID 77 (E): N 117.145 117.145 120.236 -3.091 RESID 77 (E): HA 4.100 4.100 4.097 0.003 RESID 77 (E): CA 55.734 55.734 58.592 -2.858 RESID 77 (E): CB 26.315 26.315 29.301 -2.986 RESID 77 (E): H 9.350 9.350 8.625 0.725 RESID 78 (A): N 120.398 120.398 119.099 1.299 RESID 78 (A): HA 4.699 4.699 4.420 0.279 RESID 78 (A): CB 18.962 18.962 19.040 -0.077 RESID 78 (A): H 8.044 8.044 7.613 0.431 RESID 79 (L): N 122.497 122.497 121.409 1.088 RESID 79 (L): HA 3.710 3.710 3.884 -0.174 RESID 79 (L): CA 56.837 56.837 58.450 -1.613 RESID 79 (L): CB 40.952 40.952 41.765 -0.813 RESID 79 (L): H 7.331 7.331 7.393 -0.062 RESID 80 (D): N 116.432 116.432 117.529 -1.097 RESID 80 (D): HA 4.357 4.357 4.432 -0.075 RESID 80 (D): CA 54.751 54.751 56.873 -2.122 RESID 80 (D): CB 38.534 38.534 40.685 -2.151 RESID 80 (D): H 8.305 8.305 8.511 -0.206 RESID 81 (R): N 119.433 119.433 119.966 -0.533 RESID 81 (R): HA 3.894 3.894 3.985 -0.091 RESID 81 (R): CA 56.473 56.473 59.739 -3.266 RESID 81 (R): CB 27.481 27.481 30.170 -2.689 RESID 81 (R): H 7.638 7.638 8.308 -0.670 RESID 82 (Y): N 116.397 116.397 117.425 -1.028 RESID 82 (Y): HA 3.830 3.830 4.187 -0.357 RESID 82 (Y): CA 61.170 61.170 61.131 0.039 RESID 82 (Y): CB 37.031 37.031 38.216 -1.185 RESID 82 (Y): H 8.198 8.198 8.585 -0.387 RESID 83 (R): N 113.114 113.114 116.880 -3.766 RESID 83 (R): HA 3.728 3.728 4.155 -0.427 RESID 83 (R): CA 58.115 58.115 58.712 -0.597 RESID 83 (R): CB 28.107 28.107 30.396 -2.289 RESID 83 (R): H 8.151 8.151 7.774 0.377 RESID 84 (R): N 111.791 111.791 116.781 -4.990 RESID 84 (R): HA 4.386 4.386 4.555 -0.169 RESID 84 (R): CA 52.335 52.335 55.267 -2.932 RESID 84 (R): CB 27.987 27.987 29.758 -1.771 RESID 84 (R): H 7.571 7.571 7.709 -0.138 RESID 85 (D): N 123.157 123.157 120.091 3.066 RESID 85 (D): HA 4.373 4.373 4.693 -0.320 RESID 85 (D): CA 52.852 52.852 53.335 -0.483 RESID 85 (D): CB 42.482 42.482 42.596 -0.114 RESID 85 (D): H 7.200 7.200 7.585 -0.385 RESID 86 (Y): N 123.389 123.389 122.084 1.305 RESID 86 (Y): HA 4.092 4.092 4.575 -0.483 RESID 86 (Y): CA 58.674 58.674 59.891 -1.217 RESID 86 (Y): CB 35.801 35.801 39.628 -3.827 RESID 86 (Y): H 8.440 8.440 8.542 -0.102 RESID 87 (F): N 117.092 117.092 119.975 -2.883 RESID 87 (F): HA 4.378 4.378 4.505 -0.127 RESID 87 (F): CA 57.433 57.433 57.301 0.132 RESID 87 (F): CB 37.442 37.442 39.742 -2.300 RESID 87 (F): H 7.931 7.931 8.722 -0.791 RESID 88 (W): N 121.396 121.396 119.593 1.803 RESID 88 (W): HA 3.798 3.798 4.278 -0.480 RESID 88 (W): CA 59.544 59.544 60.181 -0.637 RESID 88 (W): CB 26.293 26.293 29.088 -2.795 RESID 88 (W): H 9.757 9.757 8.535 1.222 RESID 89 (Q): N 117.760 117.760 118.665 -0.905 RESID 89 (Q): HA 4.393 4.393 3.964 0.429 RESID 89 (Q): CA 55.882 55.882 58.623 -2.741 RESID 89 (Q): CB 30.198 30.198 27.295 2.903 RESID 89 (Q): H 8.490 8.490 8.330 0.160 RESID 90 (T): N 118.285 118.285 115.949 2.336 RESID 90 (T): HA 3.686 3.686 4.032 -0.346 RESID 90 (T): CA 62.770 62.770 65.209 -2.439 RESID 90 (T): CB 66.664 66.664 68.621 -1.957 RESID 90 (T): H 7.932 7.932 7.847 0.085 RESID 91 (Y): N 118.448 118.448 119.642 -1.194 RESID 91 (Y): HA 4.975 4.975 4.641 0.334 RESID 91 (Y): CA 55.511 55.511 58.987 -3.476 RESID 91 (Y): CB 37.126 37.126 37.295 -0.169 RESID 91 (Y): H 8.009 8.009 7.741 0.268 RESID 92 (A): N 122.351 122.351 123.820 -1.469 RESID 92 (A): HA 3.843 3.843 4.103 -0.260 RESID 92 (A): CA 54.108 54.108 54.694 -0.586 RESID 92 (A): CB 16.505 16.505 18.236 -1.731 RESID 92 (A): H 7.665 7.665 7.898 -0.233 RESID 93 (A): N 117.548 117.548 118.813 -1.265 RESID 93 (A): HA 3.702 3.702 3.936 -0.234 RESID 93 (A): CA 51.371 51.371 52.889 -1.518 RESID 93 (A): CB 14.292 14.292 17.720 -3.428 RESID 93 (A): H 8.275 8.275 7.966 0.309 RESID 94 (W): N 115.303 115.303 115.555 -0.252 RESID 94 (W): HA 4.669 4.669 4.910 -0.241 RESID 94 (W): CB 26.912 26.912 30.570 -3.658 RESID 94 (W): H 8.203 8.203 7.840 0.363 RESID 95 (I): N 120.680 120.680 121.756 -1.076 RESID 95 (I): HA 5.325 5.325 4.750 0.575 RESID 95 (I): CA 57.930 57.930 60.769 -2.839 RESID 95 (I): CB 36.508 36.508 38.123 -1.615 RESID 95 (I): H 7.153 7.153 7.692 -0.539 RESID 96 (Q): N 128.223 128.223 126.609 1.614 RESID 96 (Q): HA 4.691 4.691 5.020 -0.329 RESID 96 (Q): CB 28.885 28.885 29.893 -1.008 RESID 96 (Q): H 9.189 9.189 8.848 0.341 RESID 97 (P): HA 4.833 4.833 4.734 0.099 RESID 97 (P): CA 59.122 59.122 62.538 -3.416 RESID 97 (P): CB 29.515 29.515 32.731 -3.216 RESID 98 (M): N 120.815 120.815 121.992 -1.177 RESID 98 (M): HA 4.116 4.116 4.343 -0.227 RESID 98 (M): CA 52.944 52.944 56.418 -3.474 RESID 98 (M): CB 30.981 30.981 33.392 -2.411 RESID 98 (M): H 8.551 8.551 8.343 0.208 RESID 99 (E): N 124.677 124.677 121.228 3.449 RESID 99 (E): HA 4.220 4.220 4.255 -0.035 RESID 99 (E): CA 53.952 53.952 56.551 -2.599 RESID 99 (E): CB 27.803 27.803 30.164 -2.361 RESID 99 (E): H 8.532 8.532 8.577 -0.045 N HA C CA CB H RESID 3 (H): ----- -0.232 ----- -3.395 -3.618 ----- RESID 4 (E): 2.014 -0.319 ----- -1.473 -4.337 0.184 RESID 5 (G): -0.355 ----- ----- -2.614 ----- -0.073 RESID 6 (E): -1.057 -0.004 ----- -1.432 -3.030 -0.692 RESID 7 (P): ----- 0.360 ----- -2.213 -1.082 ----- RESID 8 (V): 1.651 0.085 ----- -1.205 -4.881 0.451 RESID 9 (V): 1.765 -0.534 ----- -1.975 -0.645 -0.656 RESID 10 (G): 2.505 ----- ----- -1.919 ----- 0.681 RESID 11 (M): -0.382 ----- ----- -3.658 -0.055 -0.053 RESID 12 (D): -2.824 0.012 ----- ----- -2.480 -0.021 RESID 13 (K): -3.691 -0.173 ----- -4.987 -0.664 0.202 RESID 14 (S): -0.463 -0.395 ----- -2.113 -3.819 0.100 RESID 15 (L): 0.814 -0.906 ----- -1.565 -2.005 -1.083 RESID 16 (F): -3.885 0.027 ----- -3.906 -0.348 -0.671 RESID 17 (A): 1.031 -0.506 ----- -0.302 -1.820 -0.775 RESID 18 (G): 2.466 ----- ----- -1.933 ----- 0.005 RESID 19 (N): -2.092 -0.108 ----- ----- -2.839 0.415 RESID 20 (T): 1.503 -0.029 ----- -3.485 -2.860 0.299 RESID 21 (V): -2.831 -0.068 ----- -1.936 -1.681 0.954 RESID 22 (I): -2.010 -0.602 ----- 0.306 -2.352 -0.341 RESID 23 (R): -3.722 0.654 ----- -3.012 -0.109 -0.358 RESID 24 (E): 2.097 0.091 ----- -2.971 -2.648 -0.368 RESID 25 (I): -3.560 -0.282 ----- -3.296 -1.562 -0.686 RESID 26 (T): -2.224 0.256 ----- -3.033 -1.987 -0.474 RESID 27 (V): -5.396 -0.046 ----- -2.243 -0.631 -0.152 RESID 28 (Q): 0.446 -0.012 ----- ----- -2.304 0.262 RESID 29 (P): ----- 0.403 ----- -1.266 -2.260 ----- RESID 30 (N): -0.504 0.166 ----- -2.351 -2.357 -0.226 RESID 31 (I): -0.934 -0.040 ----- -2.723 -2.154 0.230 RESID 32 (G): 4.943 ----- ----- -2.311 ----- 0.423 RESID 33 (L): -1.483 -0.582 ----- -1.362 -1.937 -0.523 RESID 34 (L): -1.315 0.376 ----- -3.305 -2.339 -0.186 RESID 35 (Y): -1.481 -0.182 ----- -1.848 -2.106 -1.343 RESID 36 (D): 0.177 -0.331 ----- -2.430 -3.785 0.126 RESID 37 (G): -7.558 ----- ----- -1.527 ----- -0.691 RESID 38 (M): 1.718 0.646 ----- -1.930 -2.247 0.651 RESID 39 (F): 3.720 0.110 ----- -3.213 -1.798 1.005 RESID 40 (S): -3.753 0.119 ----- -3.211 -2.529 -0.724 RESID 41 (G): 0.480 ----- ----- -2.632 ----- 0.317 RESID 42 (C): -0.868 0.312 ----- ----- -1.882 -0.318 RESID 43 (T): -2.263 -0.319 ----- -1.418 -2.877 -0.477 RESID 44 (A): -0.310 -0.152 ----- -3.137 -2.713 0.807 RESID 45 (L): -0.479 -0.995 ----- -0.953 -4.739 -0.925 RESID 46 (E): 5.333 -0.159 ----- -2.012 -3.250 1.066 RESID 47 (K): -4.473 0.437 ----- -2.893 -0.028 -1.177 RESID 48 (L): 2.139 -0.613 ----- -3.108 -4.600 0.581 RESID 49 (I): 4.890 -0.240 ----- -2.033 -5.383 0.143 RESID 50 (L): 4.969 -1.116 ----- -3.329 -8.234 0.266 RESID 51 (T): -1.017 -0.725 ----- -0.920 -3.970 -1.544 RESID 52 (G): -2.809 ----- ----- -2.142 ----- 0.655 RESID 53 (E): 1.700 -0.470 ----- -1.800 -3.563 0.046 RESID 54 (D): 0.663 0.043 ----- -4.577 -3.772 0.209 RESID 55 (P): ----- 0.309 ----- -2.735 -1.035 ----- RESID 56 (S): -5.994 0.122 ----- -2.537 -2.120 -0.700 RESID 57 (A): 1.650 -0.109 ----- -3.672 -2.132 0.352 RESID 58 (Y): 1.939 0.063 ----- -2.763 -2.763 0.195 RESID 59 (S): 1.935 -0.382 ----- -3.893 -3.342 -0.005 RESID 60 (A): -2.324 -0.174 ----- ----- 0.301 -1.471 RESID 61 (G): 0.644 ----- ----- -5.569 ----- 0.971 RESID 62 (D): -2.279 -0.183 ----- ----- -4.328 1.040 RESID 63 (G): 3.492 ----- ----- -1.271 ----- 1.143 RESID 64 (L): 4.471 0.226 ----- -1.078 -1.699 0.301 RESID 65 (R): -5.766 -0.553 ----- -3.305 -3.482 0.092 RESID 66 (D): -0.970 -0.683 ----- 0.054 -6.015 -0.431 RESID 67 (G): 1.532 ----- ----- -2.005 ----- 0.164 RESID 68 (A): 2.352 -0.590 ----- -2.611 -2.553 0.619 RESID 69 (D): -4.253 -0.323 ----- -2.064 -1.885 -0.043 RESID 70 (F): -6.721 -0.580 ----- -3.251 -2.496 -1.504 RESID 71 (L): 0.384 -0.026 ----- -3.087 -5.630 -1.018 RESID 72 (I): 1.777 0.272 ----- ----- -2.401 -0.161 RESID 73 (C): -2.954 0.327 ----- -5.918 -1.241 0.801 RESID 74 (V): -2.923 0.488 ----- -3.577 -3.477 -0.678 RESID 75 (P): ----- -0.345 ----- -1.658 -3.049 ----- RESID 76 (E): 3.453 -0.149 ----- -1.510 -1.919 0.316 RESID 77 (E): -3.091 0.003 ----- -2.858 -2.986 0.725 RESID 78 (A): 1.299 0.279 ----- ----- -0.077 0.431 RESID 79 (L): 1.088 -0.174 ----- -1.613 -0.813 -0.062 RESID 80 (D): -1.097 -0.075 ----- -2.122 -2.151 -0.206 RESID 81 (R): -0.533 -0.091 ----- -3.266 -2.689 -0.670 RESID 82 (Y): -1.028 -0.357 ----- 0.039 -1.185 -0.387 RESID 83 (R): -3.766 -0.427 ----- -0.597 -2.289 0.377 RESID 84 (R): -4.990 -0.169 ----- -2.932 -1.771 -0.138 RESID 85 (D): 3.066 -0.320 ----- -0.483 -0.114 -0.385 RESID 86 (Y): 1.305 -0.483 ----- -1.217 -3.827 -0.102 RESID 87 (F): -2.883 -0.127 ----- 0.132 -2.300 -0.791 RESID 88 (W): 1.803 -0.480 ----- -0.637 -2.795 1.222 RESID 89 (Q): -0.905 0.429 ----- -2.741 2.903 0.160 RESID 90 (T): 2.336 -0.346 ----- -2.439 -1.957 0.085 RESID 91 (Y): -1.194 0.334 ----- -3.476 -0.169 0.268 RESID 92 (A): -1.469 -0.260 ----- -0.586 -1.731 -0.233 RESID 93 (A): -1.265 -0.234 ----- -1.518 -3.428 0.309 RESID 94 (W): -0.252 -0.241 ----- ----- -3.658 0.363 RESID 95 (I): -1.076 0.575 ----- -2.839 -1.615 -0.539 RESID 96 (Q): 1.614 -0.329 ----- ----- -1.008 0.341 RESID 97 (P): ----- 0.099 ----- -3.416 -3.216 ----- RESID 98 (M): -1.177 -0.227 ----- -3.474 -2.411 0.208 RESID 99 (E): 3.449 -0.035 ----- -2.599 -2.361 -0.045 DATA CS_STAT_INFO N RMS: 2.810 ppm Count: 91 Average Difference: 0.396 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 87 Average Difference: 0.134 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.621 ppm Count: 88 Average Difference: 2.335 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 2.887 ppm Count: 88 Average Difference: 2.428 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 91 Average Difference: 0.039 +/- 0.621 ppm