For BMRB entry 18954: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 121.197 2.425 RESID 3 (I): HA 4.115 4.115 4.467 -0.352 RESID 3 (I): CA 58.302 58.302 61.841 -3.539 RESID 3 (I): CB 36.212 36.212 38.715 -2.503 RESID 3 (I): H 8.271 8.271 8.651 -0.380 RESID 4 (S): N 120.605 120.605 121.821 -1.216 RESID 4 (S): HA 4.368 4.368 4.865 -0.497 RESID 4 (S): CA 55.796 55.796 57.540 -1.744 RESID 4 (S): CB 60.945 60.945 64.316 -3.370 RESID 4 (S): H 8.425 8.425 8.486 -0.061 RESID 5 (G): N 111.455 111.455 108.209 3.246 RESID 5 (G): CA 42.781 42.781 44.693 -1.912 RESID 5 (G): H 8.406 8.406 8.349 0.057 RESID 6 (A): N 123.660 123.660 122.963 0.697 RESID 6 (A): HA 4.319 4.319 4.764 -0.445 RESID 6 (A): CA 49.894 49.894 51.653 -1.759 RESID 6 (A): CB 16.928 16.928 19.690 -2.762 RESID 6 (A): H 8.103 8.103 7.964 0.139 RESID 7 (T): N 113.014 113.014 113.734 -0.720 RESID 7 (T): HA 4.309 4.309 4.448 -0.139 RESID 7 (T): CA 58.886 58.886 61.972 -3.086 RESID 7 (T): CB 67.461 67.461 69.605 -2.144 RESID 7 (T): H 8.108 8.108 7.704 0.404 RESID 8 (S): N 118.032 118.032 118.156 -0.124 RESID 8 (S): HA 4.434 4.434 4.898 -0.464 RESID 8 (S): CA 55.537 55.537 57.990 -2.453 RESID 8 (S): CB 61.305 61.305 64.753 -3.448 RESID 8 (S): H 8.222 8.222 8.449 -0.227 RESID 9 (V): N 121.129 121.129 119.885 1.244 RESID 9 (V): HA 4.022 4.022 4.413 -0.391 RESID 9 (V): CA 60.014 60.014 61.797 -1.783 RESID 9 (V): CB 30.139 30.139 31.642 -1.503 RESID 9 (V): H 8.098 8.098 8.168 -0.070 RESID 10 (D): N 123.102 123.102 121.169 1.933 RESID 10 (D): HA 4.503 4.503 4.813 -0.310 RESID 10 (D): CA 51.635 51.635 54.064 -2.429 RESID 10 (D): CB 38.671 38.671 43.117 -4.446 RESID 10 (D): H 8.242 8.242 7.765 0.477 RESID 11 (Q): N 121.449 121.449 118.507 2.942 RESID 11 (Q): HA 4.165 4.165 4.959 -0.794 RESID 11 (Q): CA 53.773 53.773 54.801 -1.028 RESID 11 (Q): CB 26.558 26.558 31.731 -5.173 RESID 11 (Q): H 8.247 8.247 8.256 -0.009 RESID 12 (R): N 121.029 121.029 120.128 0.901 RESID 12 (R): HA 4.227 4.227 4.655 -0.428 RESID 12 (R): CA 59.634 59.634 55.821 3.813 RESID 12 (R): CB 28.284 28.284 31.755 -3.471 RESID 12 (R): H 8.215 8.215 9.430 -1.215 RESID 13 (S): N 121.168 121.168 115.315 5.853 RESID 13 (S): HA 4.327 4.327 4.840 -0.513 RESID 13 (S): CA 56.317 56.317 57.200 -0.883 RESID 13 (S): CB 61.153 61.153 65.525 -4.372 RESID 13 (S): H 8.483 8.483 7.876 0.607 RESID 14 (L): N 115.731 115.731 121.950 -6.219 RESID 14 (L): HA 4.247 4.247 4.333 -0.086 RESID 14 (L): CA 52.873 52.873 55.380 -2.507 RESID 14 (L): CB 39.689 39.689 40.840 -1.151 RESID 14 (L): H 8.124 8.124 8.571 -0.447 RESID 15 (I): N 119.991 119.991 114.042 5.949 RESID 15 (I): HA 3.997 3.997 4.221 -0.224 RESID 15 (I): CA 58.840 58.840 60.688 -1.849 RESID 15 (I): CB 36.205 36.205 37.983 -1.778 RESID 15 (I): H 7.859 7.859 7.420 0.439 RESID 16 (N): N 120.780 120.780 122.560 -1.780 RESID 16 (N): HA 4.713 4.713 4.513 0.200 RESID 16 (N): CB 36.453 36.453 38.980 -2.527 RESID 16 (N): H 8.014 8.014 8.677 -0.663 RESID 17 (S): N 115.640 115.640 108.593 7.047 RESID 17 (S): HA 4.300 4.300 4.438 -0.138 RESID 17 (S): CA 56.001 56.001 58.082 -2.081 RESID 17 (S): CB 60.894 60.894 63.644 -2.750 RESID 17 (S): H 8.121 8.121 8.025 0.096 RESID 18 (N): N 121.876 121.876 119.666 2.210 RESID 18 (N): HA 4.731 4.731 4.570 0.161 RESID 18 (N): CB 36.293 36.293 38.869 -2.576 RESID 18 (N): H 8.376 8.376 8.186 0.190 RESID 19 (V): N 120.480 120.480 117.324 3.156 RESID 19 (V): HA 4.029 4.029 4.165 -0.136 RESID 19 (V): CA 60.348 60.348 61.028 -0.680 RESID 19 (V): CB 29.903 29.903 33.590 -3.687 RESID 19 (V): H 8.022 8.022 7.602 0.420 RESID 20 (G): N 112.265 112.265 114.346 -2.081 RESID 20 (G): CA 42.698 42.698 46.070 -3.372 RESID 20 (G): H 8.567 8.567 8.277 0.290 RESID 21 (F): N 119.701 119.701 120.492 -0.791 RESID 21 (F): HA 5.133 5.133 5.463 -0.330 RESID 21 (F): CA 54.358 54.358 57.411 -3.053 RESID 21 (F): CB 40.894 40.894 43.548 -2.654 RESID 21 (F): H 7.917 7.917 8.225 -0.308 RESID 22 (V): N 120.733 120.733 121.044 -0.311 RESID 22 (V): HA 4.261 4.261 4.428 -0.167 RESID 22 (V): CA 57.972 57.972 60.973 -3.001 RESID 22 (V): CB 33.078 33.078 35.425 -2.347 RESID 22 (V): H 9.221 9.221 9.231 -0.010 RESID 23 (T): N 123.388 123.388 122.251 1.137 RESID 23 (T): HA 4.967 4.967 4.627 0.340 RESID 23 (T): CA 59.731 59.731 63.600 -3.869 RESID 23 (T): CB 66.715 66.715 69.586 -2.871 RESID 23 (T): H 8.403 8.403 8.677 -0.274 RESID 24 (M): N 125.957 125.957 120.432 5.525 RESID 24 (M): HA 4.702 4.702 4.676 0.026 RESID 24 (M): CA 51.056 51.056 54.483 -3.427 RESID 24 (M): CB 32.115 32.115 37.035 -4.920 RESID 24 (M): H 9.289 9.289 8.808 0.481 RESID 25 (I): N 117.652 117.652 119.057 -1.405 RESID 25 (I): HA 4.399 4.399 4.437 -0.038 RESID 25 (I): CA 56.759 56.759 59.117 -2.358 RESID 25 (I): CB 37.870 37.870 40.072 -2.202 RESID 25 (I): H 8.572 8.572 8.643 -0.071 RESID 26 (L): N 130.281 130.281 126.468 3.813 RESID 26 (L): HA 5.214 5.214 4.843 0.371 RESID 26 (L): CA 50.111 50.111 53.071 -2.960 RESID 26 (L): CB 41.363 41.363 44.799 -3.436 RESID 26 (L): H 8.901 8.901 8.832 0.069 RESID 27 (Q): N 125.400 125.400 122.587 2.813 RESID 27 (Q): HA 4.773 4.773 4.770 0.003 RESID 27 (Q): CB 29.511 29.511 31.862 -2.351 RESID 27 (Q): H 9.330 9.330 8.729 0.601 RESID 28 (C): N 124.065 124.065 121.466 2.599 RESID 28 (C): HA 5.123 5.123 4.696 0.427 RESID 28 (C): CA 53.035 53.035 56.189 -3.154 RESID 28 (C): CB 29.179 29.179 30.132 -0.953 RESID 28 (C): H 8.585 8.585 7.986 0.599 RESID 29 (S): N 121.076 121.076 117.742 3.334 RESID 29 (S): HA 4.160 4.160 4.593 -0.433 RESID 29 (S): CA 57.073 57.073 58.559 -1.486 RESID 29 (S): CB 60.725 60.725 62.121 -1.396 RESID 29 (S): H 8.519 8.519 8.589 -0.070 RESID 30 (I): N 117.987 117.987 114.472 3.515 RESID 30 (I): HA 4.308 4.308 4.380 -0.072 RESID 30 (I): CA 56.581 56.581 58.892 -2.311 RESID 30 (I): CB 39.391 39.391 41.658 -2.267 RESID 30 (I): H 7.343 7.343 6.943 0.400 RESID 31 (E): N 119.585 119.585 124.329 -4.744 RESID 31 (E): HA 3.678 3.678 4.085 -0.407 RESID 31 (E): CA 54.224 54.224 57.311 -3.087 RESID 31 (E): CB 27.361 27.361 30.176 -2.815 RESID 31 (E): H 7.901 7.901 8.494 -0.593 RESID 32 (M): N 126.504 126.504 126.208 0.296 RESID 32 (M): HA 4.297 4.297 4.419 -0.122 RESID 32 (M): CA 50.919 50.919 52.834 -1.915 RESID 32 (M): CB 32.696 32.696 32.434 0.262 RESID 32 (M): H 8.406 8.406 7.984 0.422 RESID 33 (P): HA 4.191 4.191 4.365 -0.174 RESID 33 (P): CA 61.767 61.767 63.819 -2.051 RESID 33 (P): CB 30.026 30.026 32.011 -1.985 RESID 34 (N): N 107.313 107.313 114.183 -6.870 RESID 34 (N): HA 4.816 4.816 5.029 -0.213 RESID 34 (N): CA 49.972 49.972 52.072 -2.100 RESID 34 (N): CB 38.137 38.137 40.367 -2.230 RESID 34 (N): H 7.077 7.077 7.815 -0.738 RESID 35 (I): N 122.015 122.015 120.403 1.612 RESID 35 (I): HA 3.943 3.943 4.178 -0.234 RESID 35 (I): CA 61.775 61.775 62.786 -1.012 RESID 35 (I): CB 36.390 36.390 38.639 -2.249 RESID 35 (I): H 9.109 9.109 8.904 0.205 RESID 36 (S): N 119.851 119.851 117.413 2.438 RESID 36 (S): HA 4.366 4.366 4.251 0.115 RESID 36 (S): CA 59.274 59.274 61.639 -2.365 RESID 36 (S): CB 59.818 59.818 62.607 -2.789 RESID 36 (S): H 8.936 8.936 7.955 0.981 RESID 37 (Y): N 122.338 122.338 122.010 0.328 RESID 37 (Y): HA 4.203 4.203 4.098 0.105 RESID 37 (Y): CA 59.185 59.185 62.399 -3.214 RESID 37 (Y): CB 36.393 36.393 38.121 -1.728 RESID 37 (Y): H 7.808 7.808 7.970 -0.162 RESID 38 (A): N 120.761 120.761 121.148 -0.387 RESID 38 (A): HA 3.871 3.871 3.762 0.109 RESID 38 (A): CA 51.797 51.797 54.719 -2.922 RESID 38 (A): CB 16.656 16.656 17.959 -1.303 RESID 38 (A): H 7.364 7.364 7.758 -0.394 RESID 39 (W): N 115.813 115.813 118.811 -2.998 RESID 39 (W): HA 4.076 4.076 4.042 0.034 RESID 39 (W): CA 57.730 57.730 60.873 -3.143 RESID 39 (W): CB 27.712 27.712 29.200 -1.488 RESID 39 (W): H 7.134 7.134 7.619 -0.485 RESID 40 (K): N 117.209 117.209 117.340 -0.131 RESID 40 (K): HA 3.849 3.849 3.890 -0.041 RESID 40 (K): CA 56.984 56.984 59.579 -2.595 RESID 40 (K): CB 29.989 29.989 32.082 -2.093 RESID 40 (K): H 8.091 8.091 8.432 -0.341 RESID 41 (E): N 119.521 119.521 119.786 -0.265 RESID 41 (E): HA 3.954 3.954 3.952 0.002 RESID 41 (E): CA 55.902 55.902 58.904 -3.002 RESID 41 (E): CB 25.922 25.922 28.746 -2.824 RESID 41 (E): H 6.674 6.674 7.390 -0.716 RESID 42 (L): N 117.269 117.269 120.292 -3.023 RESID 42 (L): HA 3.887 3.887 4.178 -0.291 RESID 42 (L): CA 55.840 55.840 57.957 -2.117 RESID 42 (L): CB 39.838 39.838 41.175 -1.337 RESID 42 (L): H 7.866 7.866 7.876 -0.010 RESID 43 (K): N 117.633 117.633 117.676 -0.043 RESID 43 (K): HA 3.969 3.969 4.269 -0.300 RESID 43 (K): CA 56.007 56.007 59.074 -3.067 RESID 43 (K): CB 30.092 30.092 32.169 -2.077 RESID 43 (K): H 8.458 8.458 8.470 -0.012 RESID 44 (E): N 120.906 120.906 117.256 3.650 RESID 44 (E): HA 3.843 3.843 4.146 -0.303 RESID 44 (E): CA 56.955 56.955 58.765 -1.810 RESID 44 (E): CB 26.855 26.855 29.788 -2.933 RESID 44 (E): H 8.013 8.013 7.654 0.359 RESID 45 (Q): N 113.584 113.584 116.412 -2.828 RESID 45 (Q): HA 4.138 4.138 4.472 -0.334 RESID 45 (Q): CA 58.177 58.177 56.482 1.695 RESID 45 (Q): CB 27.536 27.536 30.708 -3.172 RESID 45 (Q): H 7.665 7.665 7.789 -0.124 RESID 46 (L): N 114.594 114.594 118.657 -4.063 RESID 46 (L): HA 4.470 4.470 4.466 0.004 RESID 46 (L): CA 51.929 51.929 55.149 -3.220 RESID 46 (L): CB 39.636 39.636 42.666 -3.030 RESID 46 (L): H 8.652 8.652 8.358 0.294 RESID 47 (G): N 110.084 110.084 107.543 2.541 RESID 47 (G): CA 41.839 41.839 44.397 -2.558 RESID 47 (G): H 7.642 7.642 7.577 0.065 RESID 48 (E): N 118.535 118.535 120.694 -2.159 RESID 48 (E): HA 3.712 3.712 4.098 -0.386 RESID 48 (E): CA 56.422 56.422 58.191 -1.769 RESID 48 (E): CB 27.465 27.465 29.761 -2.296 RESID 48 (E): H 8.348 8.348 8.790 -0.442 RESID 49 (E): N 114.460 114.460 118.776 -4.316 RESID 49 (E): HA 4.373 4.373 4.284 0.089 RESID 49 (E): CA 54.413 54.413 56.474 -2.061 RESID 49 (E): CB 25.961 25.961 28.133 -2.172 RESID 49 (E): H 8.498 8.498 8.374 0.124 RESID 50 (I): N 121.524 121.524 120.811 0.713 RESID 50 (I): HA 4.102 4.102 4.343 -0.241 RESID 50 (I): CA 57.703 57.703 60.477 -2.774 RESID 50 (I): CB 35.737 35.737 40.834 -5.098 RESID 50 (I): H 7.617 7.617 8.097 -0.480 RESID 51 (D): N 119.881 119.881 121.178 -1.297 RESID 51 (D): HA 4.300 4.300 4.748 -0.448 RESID 51 (D): CA 53.532 53.532 54.883 -1.351 RESID 51 (D): CB 37.198 37.198 39.823 -2.625 RESID 51 (D): H 7.926 7.926 8.132 -0.206 RESID 52 (S): N 113.164 113.164 112.830 0.334 RESID 52 (S): HA 4.403 4.403 4.510 -0.107 RESID 52 (S): CA 56.968 56.968 59.107 -2.139 RESID 52 (S): CB 61.183 61.183 62.885 -1.702 RESID 52 (S): H 7.888 7.888 8.182 -0.294 RESID 53 (K): N 120.411 120.411 119.795 0.616 RESID 53 (K): HA 4.454 4.454 4.615 -0.161 RESID 53 (K): CA 53.813 53.813 55.855 -2.042 RESID 53 (K): CB 32.359 32.359 33.738 -1.379 RESID 53 (K): H 7.714 7.714 7.630 0.084 RESID 54 (V): N 116.701 116.701 117.612 -0.911 RESID 54 (V): HA 4.467 4.467 4.480 -0.013 RESID 54 (V): CA 59.565 59.565 60.340 -0.775 RESID 54 (V): CB 30.833 30.833 35.169 -4.336 RESID 54 (V): H 7.041 7.041 7.640 -0.599 RESID 55 (K): N 125.891 125.891 120.577 5.314 RESID 55 (K): HA 4.748 4.748 4.764 -0.016 RESID 55 (K): CA 51.602 51.602 54.361 -2.759 RESID 55 (K): CB 33.288 33.288 33.854 -0.566 RESID 55 (K): H 9.138 9.138 8.245 0.893 RESID 56 (G): N 109.312 109.312 109.320 -0.008 RESID 56 (G): CA 44.716 44.716 44.712 0.004 RESID 56 (G): H 8.489 8.489 8.557 -0.068 RESID 57 (M): N 118.391 118.391 127.780 -9.389 RESID 57 (M): HA 4.930 4.930 4.622 0.308 RESID 57 (M): CA 53.906 53.906 56.701 -2.795 RESID 57 (M): CB 30.841 30.841 33.380 -2.539 RESID 57 (M): H 8.039 8.039 7.956 0.083 RESID 58 (V): N 124.257 124.257 119.668 4.589 RESID 58 (V): HA 4.449 4.449 4.720 -0.271 RESID 58 (V): CA 57.050 57.050 59.856 -2.806 RESID 58 (V): CB 33.856 33.856 34.997 -1.141 RESID 58 (V): H 8.780 8.780 8.919 -0.139 RESID 59 (F): N 120.512 120.512 120.903 -0.391 RESID 59 (F): HA 4.975 4.975 4.625 0.350 RESID 59 (F): CA 56.564 56.564 58.565 -2.001 RESID 59 (F): CB 37.690 37.690 39.683 -1.993 RESID 59 (F): H 8.432 8.432 8.415 0.017 RESID 60 (L): N 120.934 120.934 126.729 -5.795 RESID 60 (L): HA 4.376 4.376 4.487 -0.111 RESID 60 (L): CA 51.227 51.227 54.106 -2.879 RESID 60 (L): CB 40.525 40.525 42.889 -2.364 RESID 60 (L): H 8.291 8.291 8.386 -0.095 RESID 61 (K): N 122.117 122.117 121.281 0.836 RESID 61 (K): HA 3.981 3.981 4.039 -0.058 RESID 61 (K): CA 55.543 55.543 57.943 -2.400 RESID 61 (K): CB 29.642 29.642 32.945 -3.303 RESID 61 (K): H 8.371 8.371 8.502 -0.131 RESID 62 (G): N 114.590 114.590 111.197 3.393 RESID 62 (G): CA 42.972 42.972 45.707 -2.735 RESID 62 (G): H 8.870 8.870 8.747 0.123 RESID 63 (K): N 111.406 111.406 117.302 -5.896 RESID 63 (K): H 8.129 8.129 7.834 0.295 RESID 64 (L): HA 4.466 4.466 4.840 -0.374 RESID 64 (L): CA 52.271 52.271 54.199 -1.928 RESID 64 (L): CB 38.456 38.456 41.164 -2.708 RESID 65 (G): N 105.164 105.164 105.502 -0.338 RESID 65 (G): CA 42.592 42.592 45.598 -3.006 RESID 65 (G): H 7.375 7.375 7.829 -0.454 RESID 66 (V): N 111.490 111.490 113.679 -2.189 RESID 66 (V): HA 5.391 5.391 5.100 0.291 RESID 66 (V): CA 56.267 56.267 59.523 -3.256 RESID 66 (V): CB 34.051 34.051 35.607 -1.556 RESID 66 (V): H 9.127 9.127 7.773 1.354 RESID 67 (C): N 116.847 116.847 115.878 0.969 RESID 67 (C): HA 5.494 5.494 5.368 0.126 RESID 67 (C): CA 52.870 52.870 55.688 -2.818 RESID 67 (C): CB 28.485 28.485 31.684 -3.199 RESID 67 (C): H 8.914 8.914 8.936 -0.022 RESID 68 (F): N 116.013 116.013 115.483 0.530 RESID 68 (F): HA 4.640 4.640 4.884 -0.244 RESID 68 (F): CA 53.636 53.636 56.622 -2.986 RESID 68 (F): CB 36.964 36.964 40.468 -3.504 RESID 68 (F): H 8.118 8.118 8.375 -0.257 RESID 69 (D): N 119.562 119.562 120.062 -0.500 RESID 69 (D): HA 5.737 5.737 5.104 0.633 RESID 69 (D): CA 50.163 50.163 54.177 -4.014 RESID 69 (D): CB 40.589 40.589 42.409 -1.820 RESID 69 (D): H 8.999 8.999 8.506 0.493 RESID 70 (V): N 114.283 114.283 116.903 -2.620 RESID 70 (V): HA 5.334 5.334 4.861 0.473 RESID 70 (V): CA 54.964 54.964 57.977 -3.013 RESID 70 (V): CB 31.536 31.536 34.225 -2.689 RESID 70 (V): H 8.913 8.913 8.627 0.286 RESID 71 (P): HA 4.227 4.227 3.619 0.608 RESID 71 (P): CA 59.838 59.838 62.056 -2.219 RESID 71 (P): CB 29.473 29.473 31.424 -1.951 RESID 72 (T): N 121.039 121.039 120.590 0.449 RESID 72 (T): HA 3.597 3.597 3.768 -0.171 RESID 72 (T): CA 63.671 63.671 67.382 -3.711 RESID 72 (T): CB 65.826 65.826 68.255 -2.429 RESID 72 (T): H 8.235 8.235 8.422 -0.187 RESID 73 (A): N 120.196 120.196 122.391 -2.195 RESID 73 (A): HA 4.143 4.143 4.099 0.044 RESID 73 (A): CA 51.471 51.471 54.704 -3.233 RESID 73 (A): CB 16.095 16.095 18.000 -1.905 RESID 73 (A): H 8.466 8.466 8.292 0.174 RESID 74 (S): N 112.214 112.214 113.315 -1.101 RESID 74 (S): HA 4.552 4.552 4.392 0.160 RESID 74 (S): CA 57.492 57.492 60.680 -3.188 RESID 74 (S): CB 62.101 62.101 63.809 -1.708 RESID 74 (S): H 8.019 8.019 7.645 0.374 RESID 75 (V): N 121.652 121.652 122.810 -1.158 RESID 75 (V): HA 3.255 3.255 3.695 -0.440 RESID 75 (V): CA 65.007 65.007 66.727 -1.720 RESID 75 (V): CB 29.350 29.350 31.656 -2.306 RESID 75 (V): H 7.222 7.222 8.126 -0.904 RESID 76 (T): N 113.812 113.812 112.327 1.485 RESID 76 (T): HA 3.963 3.963 4.099 -0.136 RESID 76 (T): CA 63.804 63.804 65.601 -1.797 RESID 76 (T): CB 65.567 65.567 68.503 -2.936 RESID 76 (T): H 8.107 8.107 7.628 0.479 RESID 77 (E): N 121.634 121.634 122.800 -1.166 RESID 77 (E): HA 4.033 4.033 4.114 -0.081 RESID 77 (E): CA 56.356 56.356 59.119 -2.763 RESID 77 (E): CB 27.032 27.032 29.733 -2.701 RESID 77 (E): H 7.737 7.737 7.653 0.084 RESID 78 (I): N 119.383 119.383 120.180 -0.797 RESID 78 (I): HA 3.611 3.611 3.750 -0.139 RESID 78 (I): CA 63.089 63.089 64.891 -1.802 RESID 78 (I): CB 35.616 35.616 38.080 -2.464 RESID 78 (I): H 7.694 7.694 8.015 -0.321 RESID 79 (Q): N 116.015 116.015 116.716 -0.701 RESID 79 (Q): HA 3.928 3.928 4.211 -0.283 RESID 79 (Q): CA 56.668 56.668 58.066 -1.398 RESID 79 (Q): CB 26.407 26.407 28.629 -2.222 RESID 79 (Q): H 8.319 8.319 7.940 0.379 RESID 80 (E): N 116.824 116.824 118.960 -2.136 RESID 80 (E): HA 4.067 4.067 4.271 -0.204 RESID 80 (E): CA 55.591 55.591 58.202 -2.611 RESID 80 (E): CB 27.429 27.429 30.147 -2.718 RESID 80 (E): H 7.884 7.884 7.662 0.222 RESID 81 (K): N 118.113 118.113 117.967 0.146 RESID 81 (K): HA 4.194 4.194 4.394 -0.200 RESID 81 (K): CA 54.843 54.843 56.017 -1.174 RESID 81 (K): CB 32.776 32.776 32.353 0.423 RESID 81 (K): H 7.396 7.396 7.936 -0.540 RESID 82 (W): N 119.572 119.572 120.582 -1.010 RESID 82 (W): HA 4.112 4.112 4.601 -0.489 RESID 82 (W): CA 55.919 55.919 56.481 -0.562 RESID 82 (W): CB 27.453 27.453 31.359 -3.906 RESID 82 (W): H 7.966 7.966 7.118 0.848 RESID 83 (H): N 126.139 126.139 122.205 3.934 RESID 83 (H): HA 4.664 4.664 4.777 -0.113 RESID 83 (H): CA 51.655 51.655 54.837 -3.182 RESID 83 (H): CB 28.017 28.017 32.375 -4.358 RESID 83 (H): H 8.566 8.566 7.347 1.219 RESID 84 (D): N 125.751 125.751 123.969 1.782 RESID 84 (D): HA 4.999 4.999 4.714 0.285 RESID 84 (D): CA 52.619 52.619 54.922 -2.303 RESID 84 (D): CB 39.741 39.741 41.243 -1.502 RESID 84 (D): H 8.913 8.913 8.660 0.253 RESID 85 (S): N 116.332 116.332 118.332 -2.000 RESID 85 (S): HA 4.924 4.924 4.757 0.167 RESID 85 (S): CA 53.657 53.657 56.986 -3.329 RESID 85 (S): CB 64.982 64.982 66.439 -1.456 RESID 85 (S): H 9.621 9.621 8.702 0.919 RESID 86 (R): N 118.680 118.680 121.657 -2.977 RESID 86 (R): HA 4.058 4.058 4.147 -0.089 RESID 86 (R): CA 55.847 55.847 58.845 -2.998 RESID 86 (R): CB 27.132 27.132 29.764 -2.631 RESID 86 (R): H 8.695 8.695 8.901 -0.206 RESID 87 (R): N 117.323 117.323 116.333 0.990 RESID 87 (R): HA 4.276 4.276 4.380 -0.104 RESID 87 (R): CA 53.989 53.989 56.375 -2.386 RESID 87 (R): CB 29.582 29.582 32.040 -2.458 RESID 87 (R): H 7.710 7.710 7.924 -0.214 RESID 88 (W): N 115.976 115.976 121.025 -5.049 RESID 88 (W): HA 5.877 5.877 5.536 0.341 RESID 88 (W): CA 52.411 52.411 56.352 -3.941 RESID 88 (W): CB 32.110 32.110 30.709 1.401 RESID 88 (W): H 7.374 7.374 8.093 -0.719 RESID 89 (Q): N 118.426 118.426 119.555 -1.129 RESID 89 (Q): HA 5.527 5.527 4.955 0.572 RESID 89 (Q): CA 52.665 52.665 54.439 -1.774 RESID 89 (Q): CB 29.926 29.926 32.913 -2.987 RESID 89 (Q): H 8.803 8.803 8.883 -0.080 RESID 90 (L): N 127.680 127.680 122.640 5.040 RESID 90 (L): HA 5.229 5.229 4.902 0.327 RESID 90 (L): CA 50.846 50.846 53.498 -2.652 RESID 90 (L): CB 39.965 39.965 44.284 -4.319 RESID 90 (L): H 8.518 8.518 8.627 -0.109 RESID 91 (S): N 121.513 121.513 119.124 2.389 RESID 91 (S): HA 4.639 4.639 4.736 -0.097 RESID 91 (S): CA 54.241 54.241 57.103 -2.862 RESID 91 (S): CB 63.274 63.274 65.980 -2.706 RESID 91 (S): H 8.979 8.979 8.857 0.122 RESID 92 (V): N 120.290 120.290 119.904 0.386 RESID 92 (V): HA 4.116 4.116 4.177 -0.061 RESID 92 (V): CA 59.889 59.889 59.733 0.156 RESID 92 (V): CB 30.225 30.225 35.262 -5.037 RESID 92 (V): H 8.277 8.277 8.299 -0.022 RESID 93 (A): N 130.076 130.076 129.061 1.015 RESID 93 (A): HA 4.179 4.179 4.449 -0.270 RESID 93 (A): CA 50.193 50.193 52.589 -2.396 RESID 93 (A): CB 16.620 16.620 19.309 -2.689 RESID 93 (A): H 8.521 8.521 8.307 0.214 RESID 94 (T): N 113.705 113.705 113.621 0.084 RESID 94 (T): HA 4.190 4.190 4.235 -0.045 RESID 94 (T): CA 65.409 65.409 63.651 1.758 RESID 94 (T): CB 67.702 67.702 69.375 -1.673 RESID 94 (T): H 8.099 8.099 8.256 -0.157 N HA C CA CB H RESID 4 (S): -1.216 -0.497 ----- -1.744 -3.370 -0.061 RESID 5 (G): 3.246 ----- ----- -1.912 ----- 0.057 RESID 6 (A): 0.697 -0.445 ----- -1.759 -2.762 0.139 RESID 7 (T): -0.720 -0.139 ----- -3.086 -2.144 0.404 RESID 8 (S): -0.124 -0.464 ----- -2.453 -3.448 -0.227 RESID 9 (V): 1.244 -0.391 ----- -1.783 -1.503 -0.070 RESID 10 (D): 1.933 -0.310 ----- -2.429 -4.446 0.477 RESID 11 (Q): 2.942 -0.794 ----- -1.028 -5.173 -0.009 RESID 12 (R): 0.901 -0.428 ----- 3.813 -3.471 -1.215 RESID 13 (S): 5.853 -0.513 ----- -0.883 -4.372 0.607 RESID 14 (L): -6.219 -0.086 ----- -2.507 -1.151 -0.447 RESID 15 (I): 5.949 -0.224 ----- -1.849 -1.778 0.439 RESID 16 (N): -1.780 0.200 ----- ----- -2.527 -0.663 RESID 17 (S): 7.047 -0.138 ----- -2.081 -2.750 0.096 RESID 18 (N): 2.210 0.161 ----- ----- -2.576 0.190 RESID 19 (V): 3.156 -0.136 ----- -0.680 -3.687 0.420 RESID 20 (G): -2.081 ----- ----- -3.372 ----- 0.290 RESID 21 (F): -0.791 -0.330 ----- -3.053 -2.654 -0.308 RESID 22 (V): -0.311 -0.167 ----- -3.001 -2.347 -0.010 RESID 23 (T): 1.137 0.340 ----- -3.869 -2.871 -0.274 RESID 24 (M): 5.525 0.026 ----- -3.427 -4.920 0.481 RESID 25 (I): -1.405 -0.038 ----- -2.358 -2.202 -0.071 RESID 26 (L): 3.813 0.371 ----- -2.960 -3.436 0.069 RESID 27 (Q): 2.813 0.003 ----- ----- -2.351 0.601 RESID 28 (C): 2.599 0.427 ----- -3.154 -0.953 0.599 RESID 29 (S): 3.334 -0.433 ----- -1.486 -1.396 -0.070 RESID 30 (I): 3.515 -0.072 ----- -2.311 -2.267 0.400 RESID 31 (E): -4.744 -0.407 ----- -3.087 -2.815 -0.593 RESID 32 (M): 0.296 -0.122 ----- -1.915 0.262 0.422 RESID 33 (P): ----- -0.174 ----- -2.051 -1.985 ----- RESID 34 (N): -6.870 -0.213 ----- -2.100 -2.230 -0.738 RESID 35 (I): 1.612 -0.234 ----- -1.012 -2.249 0.205 RESID 36 (S): 2.438 0.115 ----- -2.365 -2.789 0.981 RESID 37 (Y): 0.328 0.105 ----- -3.214 -1.728 -0.162 RESID 38 (A): -0.387 0.109 ----- -2.922 -1.303 -0.394 RESID 39 (W): -2.998 0.034 ----- -3.143 -1.488 -0.485 RESID 40 (K): -0.131 -0.041 ----- -2.595 -2.093 -0.341 RESID 41 (E): -0.265 0.002 ----- -3.002 -2.824 -0.716 RESID 42 (L): -3.023 -0.291 ----- -2.117 -1.337 -0.010 RESID 43 (K): -0.043 -0.300 ----- -3.067 -2.077 -0.012 RESID 44 (E): 3.650 -0.303 ----- -1.810 -2.933 0.359 RESID 45 (Q): -2.828 -0.334 ----- 1.695 -3.172 -0.124 RESID 46 (L): -4.063 0.004 ----- -3.220 -3.030 0.294 RESID 47 (G): 2.541 ----- ----- -2.558 ----- 0.065 RESID 48 (E): -2.159 -0.386 ----- -1.769 -2.296 -0.442 RESID 49 (E): -4.316 0.089 ----- -2.061 -2.172 0.124 RESID 50 (I): 0.713 -0.241 ----- -2.774 -5.098 -0.480 RESID 51 (D): -1.297 -0.448 ----- -1.351 -2.625 -0.206 RESID 52 (S): 0.334 -0.107 ----- -2.139 -1.702 -0.294 RESID 53 (K): 0.616 -0.161 ----- -2.042 -1.379 0.084 RESID 54 (V): -0.911 -0.013 ----- -0.775 -4.336 -0.599 RESID 55 (K): 5.314 -0.016 ----- -2.759 -0.566 0.893 RESID 56 (G): -0.008 ----- ----- 0.004 ----- -0.068 RESID 57 (M): -9.389 0.308 ----- -2.795 -2.539 0.083 RESID 58 (V): 4.589 -0.271 ----- -2.806 -1.141 -0.139 RESID 59 (F): -0.391 0.350 ----- -2.001 -1.993 0.017 RESID 60 (L): -5.795 -0.111 ----- -2.879 -2.364 -0.095 RESID 61 (K): 0.836 -0.058 ----- -2.400 -3.303 -0.131 RESID 62 (G): 3.393 ----- ----- -2.735 ----- 0.123 RESID 63 (K): -5.896 ----- ----- ----- ----- 0.295 RESID 64 (L): ----- -0.374 ----- -1.928 -2.708 ----- RESID 65 (G): -0.338 ----- ----- -3.006 ----- -0.454 RESID 66 (V): -2.189 0.291 ----- -3.256 -1.556 1.354 RESID 67 (C): 0.969 0.126 ----- -2.818 -3.199 -0.022 RESID 68 (F): 0.530 -0.244 ----- -2.986 -3.504 -0.257 RESID 69 (D): -0.500 0.633 ----- -4.014 -1.820 0.493 RESID 70 (V): -2.620 0.473 ----- -3.013 -2.689 0.286 RESID 71 (P): ----- 0.608 ----- -2.219 -1.951 ----- RESID 72 (T): 0.449 -0.171 ----- -3.711 -2.429 -0.187 RESID 73 (A): -2.195 0.044 ----- -3.233 -1.905 0.174 RESID 74 (S): -1.101 0.160 ----- -3.188 -1.708 0.374 RESID 75 (V): -1.158 -0.440 ----- -1.720 -2.306 -0.904 RESID 76 (T): 1.485 -0.136 ----- -1.797 -2.936 0.479 RESID 77 (E): -1.166 -0.081 ----- -2.763 -2.701 0.084 RESID 78 (I): -0.797 -0.139 ----- -1.802 -2.464 -0.321 RESID 79 (Q): -0.701 -0.283 ----- -1.398 -2.222 0.379 RESID 80 (E): -2.136 -0.204 ----- -2.611 -2.718 0.222 RESID 81 (K): 0.146 -0.200 ----- -1.174 0.423 -0.540 RESID 82 (W): -1.010 -0.489 ----- -0.562 -3.906 0.848 RESID 83 (H): 3.934 -0.113 ----- -3.182 -4.358 1.219 RESID 84 (D): 1.782 0.285 ----- -2.303 -1.502 0.253 RESID 85 (S): -2.000 0.167 ----- -3.329 -1.456 0.919 RESID 86 (R): -2.977 -0.089 ----- -2.998 -2.631 -0.206 RESID 87 (R): 0.990 -0.104 ----- -2.386 -2.458 -0.214 RESID 88 (W): -5.049 0.341 ----- -3.941 1.401 -0.719 RESID 89 (Q): -1.129 0.572 ----- -1.774 -2.987 -0.080 RESID 90 (L): 5.040 0.327 ----- -2.652 -4.319 -0.109 RESID 91 (S): 2.389 -0.097 ----- -2.862 -2.706 0.122 RESID 92 (V): 0.386 -0.061 ----- 0.156 -5.037 -0.022 RESID 93 (A): 1.015 -0.270 ----- -2.396 -2.689 0.214 RESID 94 (T): 0.084 -0.045 ----- 1.758 -1.673 -0.157 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 89 Average Difference: -0.101 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 85 Average Difference: 0.083 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.539 ppm Count: 88 Average Difference: 2.225 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 2.736 ppm Count: 85 Average Difference: 2.483 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 89 Average Difference: -0.029 +/- 0.454 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 121.701 1.921 RESID 3 (I): HA 4.115 4.115 4.306 -0.191 RESID 3 (I): CA 58.302 58.302 61.630 -3.328 RESID 3 (I): CB 36.212 36.212 39.158 -2.946 RESID 3 (I): H 8.271 8.271 7.894 0.377 RESID 4 (S): N 120.605 120.605 122.456 -1.851 RESID 4 (S): HA 4.368 4.368 5.069 -0.701 RESID 4 (S): CA 55.796 55.796 57.860 -2.064 RESID 4 (S): CB 60.945 60.945 65.977 -5.032 RESID 4 (S): H 8.425 8.425 8.469 -0.044 RESID 5 (G): N 111.455 111.455 108.705 2.750 RESID 5 (G): CA 42.781 42.781 44.986 -2.205 RESID 5 (G): H 8.406 8.406 8.614 -0.208 RESID 6 (A): N 123.660 123.660 123.254 0.406 RESID 6 (A): HA 4.319 4.319 5.008 -0.689 RESID 6 (A): CA 49.894 49.894 53.056 -3.163 RESID 6 (A): CB 16.928 16.928 19.197 -2.269 RESID 6 (A): H 8.103 8.103 8.944 -0.841 RESID 7 (T): N 113.014 113.014 111.245 1.769 RESID 7 (T): HA 4.309 4.309 4.880 -0.571 RESID 7 (T): CA 58.886 58.886 61.245 -2.359 RESID 7 (T): CB 67.461 67.461 69.643 -2.182 RESID 7 (T): H 8.108 8.108 8.059 0.049 RESID 8 (S): N 118.032 118.032 116.093 1.939 RESID 8 (S): HA 4.434 4.434 4.538 -0.104 RESID 8 (S): CA 55.537 55.537 58.165 -2.628 RESID 8 (S): CB 61.305 61.305 63.616 -2.311 RESID 8 (S): H 8.222 8.222 8.300 -0.078 RESID 9 (V): N 121.129 121.129 121.182 -0.053 RESID 9 (V): HA 4.022 4.022 4.331 -0.309 RESID 9 (V): CA 60.014 60.014 62.530 -2.516 RESID 9 (V): CB 30.139 30.139 31.716 -1.577 RESID 9 (V): H 8.098 8.098 8.276 -0.178 RESID 10 (D): N 123.102 123.102 125.750 -2.648 RESID 10 (D): HA 4.503 4.503 4.805 -0.302 RESID 10 (D): CA 51.635 51.635 54.548 -2.913 RESID 10 (D): CB 38.671 38.671 41.223 -2.552 RESID 10 (D): H 8.242 8.242 8.429 -0.187 RESID 11 (Q): N 121.449 121.449 119.235 2.214 RESID 11 (Q): HA 4.165 4.165 4.492 -0.327 RESID 11 (Q): CA 53.773 53.773 56.039 -2.267 RESID 11 (Q): CB 26.558 26.558 30.431 -3.873 RESID 11 (Q): H 8.247 8.247 8.020 0.227 RESID 12 (R): N 121.029 121.029 123.960 -2.931 RESID 12 (R): HA 4.227 4.227 4.120 0.107 RESID 12 (R): CA 59.634 59.634 57.587 2.047 RESID 12 (R): CB 28.284 28.284 30.596 -2.312 RESID 12 (R): H 8.215 8.215 8.550 -0.335 RESID 13 (S): N 121.168 121.168 112.865 8.303 RESID 13 (S): HA 4.327 4.327 4.601 -0.274 RESID 13 (S): CA 56.317 56.317 57.426 -1.109 RESID 13 (S): CB 61.153 61.153 65.320 -4.167 RESID 13 (S): H 8.483 8.483 7.695 0.788 RESID 14 (L): N 115.731 115.731 121.748 -6.017 RESID 14 (L): HA 4.247 4.247 4.357 -0.110 RESID 14 (L): CA 52.873 52.873 56.764 -3.891 RESID 14 (L): CB 39.689 39.689 42.087 -2.398 RESID 14 (L): H 8.124 8.124 8.629 -0.505 RESID 15 (I): N 119.991 119.991 112.578 7.413 RESID 15 (I): HA 3.997 3.997 4.423 -0.426 RESID 15 (I): CA 58.840 58.840 60.644 -1.804 RESID 15 (I): CB 36.205 36.205 37.448 -1.243 RESID 15 (I): H 7.859 7.859 7.529 0.330 RESID 16 (N): N 120.780 120.780 121.683 -0.903 RESID 16 (N): HA 4.713 4.713 4.462 0.251 RESID 16 (N): CB 36.453 36.453 38.040 -1.587 RESID 16 (N): H 8.014 8.014 7.940 0.074 RESID 17 (S): N 115.640 115.640 112.564 3.076 RESID 17 (S): HA 4.300 4.300 4.620 -0.320 RESID 17 (S): CA 56.001 56.001 58.769 -2.768 RESID 17 (S): CB 60.894 60.894 62.874 -1.980 RESID 17 (S): H 8.121 8.121 7.908 0.213 RESID 18 (N): N 121.876 121.876 120.047 1.829 RESID 18 (N): HA 4.731 4.731 4.828 -0.097 RESID 18 (N): CB 36.293 36.293 39.530 -3.237 RESID 18 (N): H 8.376 8.376 8.175 0.201 RESID 19 (V): N 120.480 120.480 120.154 0.326 RESID 19 (V): HA 4.029 4.029 4.203 -0.174 RESID 19 (V): CA 60.348 60.348 61.642 -1.294 RESID 19 (V): CB 29.903 29.903 31.044 -1.141 RESID 19 (V): H 8.022 8.022 8.056 -0.034 RESID 20 (G): N 112.265 112.265 114.591 -2.326 RESID 20 (G): CA 42.698 42.698 45.690 -2.992 RESID 20 (G): H 8.567 8.567 7.802 0.765 RESID 21 (F): N 119.701 119.701 119.135 0.566 RESID 21 (F): HA 5.133 5.133 5.645 -0.512 RESID 21 (F): CA 54.358 54.358 56.884 -2.526 RESID 21 (F): CB 40.894 40.894 43.282 -2.389 RESID 21 (F): H 7.917 7.917 8.406 -0.489 RESID 22 (V): N 120.733 120.733 121.699 -0.966 RESID 22 (V): HA 4.261 4.261 4.417 -0.156 RESID 22 (V): CA 57.972 57.972 60.259 -2.287 RESID 22 (V): CB 33.078 33.078 35.975 -2.897 RESID 22 (V): H 9.221 9.221 8.428 0.793 RESID 23 (T): N 123.388 123.388 120.064 3.324 RESID 23 (T): HA 4.967 4.967 4.816 0.151 RESID 23 (T): CA 59.731 59.731 62.462 -2.731 RESID 23 (T): CB 66.715 66.715 69.683 -2.968 RESID 23 (T): H 8.403 8.403 8.463 -0.060 RESID 24 (M): N 125.957 125.957 120.722 5.235 RESID 24 (M): HA 4.702 4.702 5.052 -0.350 RESID 24 (M): CA 51.056 51.056 53.825 -2.769 RESID 24 (M): CB 32.115 32.115 36.597 -4.482 RESID 24 (M): H 9.289 9.289 8.602 0.687 RESID 25 (I): N 117.652 117.652 118.843 -1.191 RESID 25 (I): HA 4.399 4.399 4.466 -0.067 RESID 25 (I): CA 56.759 56.759 59.107 -2.348 RESID 25 (I): CB 37.870 37.870 40.361 -2.491 RESID 25 (I): H 8.572 8.572 8.302 0.270 RESID 26 (L): N 130.281 130.281 125.405 4.876 RESID 26 (L): HA 5.214 5.214 4.695 0.519 RESID 26 (L): CA 50.111 50.111 53.044 -2.933 RESID 26 (L): CB 41.363 41.363 44.824 -3.461 RESID 26 (L): H 8.901 8.901 8.730 0.171 RESID 27 (Q): N 125.400 125.400 120.182 5.218 RESID 27 (Q): HA 4.773 4.773 4.875 -0.102 RESID 27 (Q): CB 29.511 29.511 31.884 -2.373 RESID 27 (Q): H 9.330 9.330 8.173 1.157 RESID 28 (C): N 124.065 124.065 122.719 1.346 RESID 28 (C): HA 5.123 5.123 4.772 0.351 RESID 28 (C): CA 53.035 53.035 55.486 -2.451 RESID 28 (C): CB 29.179 29.179 29.935 -0.756 RESID 28 (C): H 8.585 8.585 8.332 0.253 RESID 29 (S): N 121.076 121.076 119.809 1.267 RESID 29 (S): HA 4.160 4.160 4.392 -0.232 RESID 29 (S): CA 57.073 57.073 58.808 -1.735 RESID 29 (S): CB 60.725 60.725 62.124 -1.399 RESID 29 (S): H 8.519 8.519 8.253 0.266 RESID 30 (I): N 117.987 117.987 113.148 4.839 RESID 30 (I): HA 4.308 4.308 4.365 -0.057 RESID 30 (I): CA 56.581 56.581 58.829 -2.248 RESID 30 (I): CB 39.391 39.391 41.187 -1.796 RESID 30 (I): H 7.343 7.343 7.110 0.233 RESID 31 (E): N 119.585 119.585 122.465 -2.880 RESID 31 (E): HA 3.678 3.678 4.186 -0.508 RESID 31 (E): CA 54.224 54.224 57.237 -3.013 RESID 31 (E): CB 27.361 27.361 30.146 -2.785 RESID 31 (E): H 7.901 7.901 8.352 -0.451 RESID 32 (M): N 126.504 126.504 126.943 -0.439 RESID 32 (M): HA 4.297 4.297 4.701 -0.404 RESID 32 (M): CA 50.919 50.919 52.953 -2.034 RESID 32 (M): CB 32.696 32.696 32.542 0.154 RESID 32 (M): H 8.406 8.406 8.763 -0.357 RESID 33 (P): HA 4.191 4.191 4.405 -0.214 RESID 33 (P): CA 61.767 61.767 64.159 -2.392 RESID 33 (P): CB 30.026 30.026 31.966 -1.940 RESID 34 (N): N 107.313 107.313 113.546 -6.233 RESID 34 (N): HA 4.816 4.816 5.032 -0.216 RESID 34 (N): CA 49.972 49.972 51.884 -1.912 RESID 34 (N): CB 38.137 38.137 41.083 -2.946 RESID 34 (N): H 7.077 7.077 7.807 -0.730 RESID 35 (I): N 122.015 122.015 120.337 1.678 RESID 35 (I): HA 3.943 3.943 4.049 -0.106 RESID 35 (I): CA 61.775 61.775 62.324 -0.549 RESID 35 (I): CB 36.390 36.390 38.752 -2.362 RESID 35 (I): H 9.109 9.109 8.806 0.303 RESID 36 (S): N 119.851 119.851 116.579 3.272 RESID 36 (S): HA 4.366 4.366 4.364 0.002 RESID 36 (S): CA 59.274 59.274 61.457 -2.183 RESID 36 (S): CB 59.818 59.818 62.785 -2.967 RESID 36 (S): H 8.936 8.936 8.505 0.431 RESID 37 (Y): N 122.338 122.338 121.279 1.059 RESID 37 (Y): HA 4.203 4.203 4.103 0.100 RESID 37 (Y): CA 59.185 59.185 62.473 -3.288 RESID 37 (Y): CB 36.393 36.393 38.206 -1.813 RESID 37 (Y): H 7.808 7.808 8.496 -0.688 RESID 38 (A): N 120.761 120.761 120.985 -0.224 RESID 38 (A): HA 3.871 3.871 3.697 0.174 RESID 38 (A): CA 51.797 51.797 54.649 -2.852 RESID 38 (A): CB 16.656 16.656 17.820 -1.164 RESID 38 (A): H 7.364 7.364 7.817 -0.453 RESID 39 (W): N 115.813 115.813 118.644 -2.831 RESID 39 (W): HA 4.076 4.076 4.079 -0.003 RESID 39 (W): CA 57.730 57.730 60.762 -3.032 RESID 39 (W): CB 27.712 27.712 29.154 -1.442 RESID 39 (W): H 7.134 7.134 7.536 -0.402 RESID 40 (K): N 117.209 117.209 118.312 -1.103 RESID 40 (K): HA 3.849 3.849 3.861 -0.012 RESID 40 (K): CA 56.984 56.984 59.968 -2.984 RESID 40 (K): CB 29.989 29.989 32.024 -2.035 RESID 40 (K): H 8.091 8.091 8.515 -0.424 RESID 41 (E): N 119.521 119.521 119.384 0.137 RESID 41 (E): HA 3.954 3.954 3.912 0.042 RESID 41 (E): CA 55.902 55.902 59.009 -3.107 RESID 41 (E): CB 25.922 25.922 28.911 -2.989 RESID 41 (E): H 6.674 6.674 7.336 -0.662 RESID 42 (L): N 117.269 117.269 119.962 -2.693 RESID 42 (L): HA 3.887 3.887 4.196 -0.309 RESID 42 (L): CA 55.840 55.840 58.270 -2.430 RESID 42 (L): CB 39.838 39.838 41.859 -2.021 RESID 42 (L): H 7.866 7.866 8.148 -0.282 RESID 43 (K): N 117.633 117.633 118.982 -1.349 RESID 43 (K): HA 3.969 3.969 4.226 -0.257 RESID 43 (K): CA 56.007 56.007 59.127 -3.120 RESID 43 (K): CB 30.092 30.092 32.322 -2.230 RESID 43 (K): H 8.458 8.458 8.388 0.070 RESID 44 (E): N 120.906 120.906 116.963 3.943 RESID 44 (E): HA 3.843 3.843 4.144 -0.301 RESID 44 (E): CA 56.955 56.955 58.407 -1.452 RESID 44 (E): CB 26.855 26.855 29.644 -2.789 RESID 44 (E): H 8.013 8.013 7.694 0.319 RESID 45 (Q): N 113.584 113.584 116.849 -3.265 RESID 45 (Q): HA 4.138 4.138 4.381 -0.243 RESID 45 (Q): CA 58.177 58.177 56.809 1.368 RESID 45 (Q): CB 27.536 27.536 30.870 -3.334 RESID 45 (Q): H 7.665 7.665 7.604 0.061 RESID 46 (L): N 114.594 114.594 117.875 -3.281 RESID 46 (L): HA 4.470 4.470 4.416 0.054 RESID 46 (L): CA 51.929 51.929 54.957 -3.028 RESID 46 (L): CB 39.636 39.636 42.750 -3.114 RESID 46 (L): H 8.652 8.652 8.241 0.411 RESID 47 (G): N 110.084 110.084 106.423 3.661 RESID 47 (G): CA 41.839 41.839 44.327 -2.488 RESID 47 (G): H 7.642 7.642 7.215 0.427 RESID 48 (E): N 118.535 118.535 121.090 -2.555 RESID 48 (E): HA 3.712 3.712 3.963 -0.251 RESID 48 (E): CA 56.422 56.422 59.288 -2.866 RESID 48 (E): CB 27.465 27.465 29.759 -2.294 RESID 48 (E): H 8.348 8.348 8.933 -0.585 RESID 49 (E): N 114.460 114.460 117.051 -2.591 RESID 49 (E): HA 4.373 4.373 4.180 0.193 RESID 49 (E): CA 54.413 54.413 57.421 -3.008 RESID 49 (E): CB 25.961 25.961 28.359 -2.398 RESID 49 (E): H 8.498 8.498 8.409 0.089 RESID 50 (I): N 121.524 121.524 122.013 -0.489 RESID 50 (I): HA 4.102 4.102 3.784 0.318 RESID 50 (I): CA 57.703 57.703 63.332 -5.629 RESID 50 (I): CB 35.737 35.737 38.185 -2.448 RESID 50 (I): H 7.617 7.617 7.610 0.007 RESID 51 (D): N 119.881 119.881 119.385 0.496 RESID 51 (D): HA 4.300 4.300 4.325 -0.025 RESID 51 (D): CA 53.532 53.532 56.521 -2.989 RESID 51 (D): CB 37.198 37.198 39.285 -2.087 RESID 51 (D): H 7.926 7.926 8.080 -0.154 RESID 52 (S): N 113.164 113.164 115.914 -2.750 RESID 52 (S): HA 4.403 4.403 4.234 0.169 RESID 52 (S): CA 56.968 56.968 60.205 -3.237 RESID 52 (S): CB 61.183 61.183 63.250 -2.067 RESID 52 (S): H 7.888 7.888 7.941 -0.053 RESID 53 (K): N 120.411 120.411 118.168 2.243 RESID 53 (K): HA 4.454 4.454 4.397 0.057 RESID 53 (K): CA 53.813 53.813 56.393 -2.580 RESID 53 (K): CB 32.359 32.359 32.739 -0.380 RESID 53 (K): H 7.714 7.714 7.733 -0.019 RESID 54 (V): N 116.701 116.701 117.509 -0.808 RESID 54 (V): HA 4.467 4.467 4.236 0.231 RESID 54 (V): CA 59.565 59.565 60.598 -1.033 RESID 54 (V): CB 30.833 30.833 33.694 -2.861 RESID 54 (V): H 7.041 7.041 7.282 -0.241 RESID 55 (K): N 125.891 125.891 122.415 3.476 RESID 55 (K): HA 4.748 4.748 4.515 0.233 RESID 55 (K): CA 51.602 51.602 54.822 -3.220 RESID 55 (K): CB 33.288 33.288 33.317 -0.029 RESID 55 (K): H 9.138 9.138 8.609 0.529 RESID 56 (G): N 109.312 109.312 108.842 0.470 RESID 56 (G): CA 44.716 44.716 45.010 -0.294 RESID 56 (G): H 8.489 8.489 8.507 -0.018 RESID 57 (M): N 118.391 118.391 128.080 -9.689 RESID 57 (M): HA 4.930 4.930 4.724 0.206 RESID 57 (M): CA 53.906 53.906 56.649 -2.743 RESID 57 (M): CB 30.841 30.841 33.527 -2.686 RESID 57 (M): H 8.039 8.039 8.211 -0.172 RESID 58 (V): N 124.257 124.257 120.277 3.980 RESID 58 (V): HA 4.449 4.449 4.718 -0.269 RESID 58 (V): CA 57.050 57.050 59.195 -2.145 RESID 58 (V): CB 33.856 33.856 34.748 -0.892 RESID 58 (V): H 8.780 8.780 8.982 -0.202 RESID 59 (F): N 120.512 120.512 119.924 0.588 RESID 59 (F): HA 4.975 4.975 4.545 0.430 RESID 59 (F): CA 56.564 56.564 59.120 -2.556 RESID 59 (F): CB 37.690 37.690 39.686 -1.996 RESID 59 (F): H 8.432 8.432 8.392 0.040 RESID 60 (L): N 120.934 120.934 123.268 -2.334 RESID 60 (L): HA 4.376 4.376 4.361 0.015 RESID 60 (L): CA 51.227 51.227 54.647 -3.420 RESID 60 (L): CB 40.525 40.525 42.863 -2.338 RESID 60 (L): H 8.291 8.291 8.047 0.244 RESID 61 (K): N 122.117 122.117 118.943 3.174 RESID 61 (K): HA 3.981 3.981 4.153 -0.172 RESID 61 (K): CA 55.543 55.543 57.345 -1.802 RESID 61 (K): CB 29.642 29.642 32.005 -2.363 RESID 61 (K): H 8.371 8.371 8.410 -0.039 RESID 62 (G): N 114.590 114.590 107.542 7.048 RESID 62 (G): CA 42.972 42.972 44.170 -1.198 RESID 62 (G): H 8.870 8.870 7.442 1.428 RESID 63 (K): N 111.406 111.406 119.024 -7.618 RESID 63 (K): H 8.129 8.129 8.545 -0.416 RESID 64 (L): HA 4.466 4.466 4.909 -0.443 RESID 64 (L): CA 52.271 52.271 53.770 -1.500 RESID 64 (L): CB 38.456 38.456 41.769 -3.313 RESID 65 (G): N 105.164 105.164 104.911 0.253 RESID 65 (G): CA 42.592 42.592 45.507 -2.915 RESID 65 (G): H 7.375 7.375 7.433 -0.058 RESID 66 (V): N 111.490 111.490 113.839 -2.349 RESID 66 (V): HA 5.391 5.391 4.867 0.524 RESID 66 (V): CA 56.267 56.267 59.170 -2.904 RESID 66 (V): CB 34.051 34.051 35.450 -1.399 RESID 66 (V): H 9.127 9.127 7.709 1.418 RESID 67 (C): N 116.847 116.847 114.807 2.040 RESID 67 (C): HA 5.494 5.494 5.360 0.134 RESID 67 (C): CA 52.870 52.870 55.422 -2.552 RESID 67 (C): CB 28.485 28.485 31.820 -3.335 RESID 67 (C): H 8.914 8.914 8.862 0.052 RESID 68 (F): N 116.013 116.013 114.200 1.813 RESID 68 (F): HA 4.640 4.640 4.969 -0.329 RESID 68 (F): CA 53.636 53.636 56.481 -2.845 RESID 68 (F): CB 36.964 36.964 40.953 -3.989 RESID 68 (F): H 8.118 8.118 7.926 0.192 RESID 69 (D): N 119.562 119.562 120.552 -0.990 RESID 69 (D): HA 5.737 5.737 5.527 0.210 RESID 69 (D): CA 50.163 50.163 54.185 -4.022 RESID 69 (D): CB 40.589 40.589 44.433 -3.844 RESID 69 (D): H 8.999 8.999 8.600 0.399 RESID 70 (V): N 114.283 114.283 115.243 -0.960 RESID 70 (V): HA 5.334 5.334 4.900 0.434 RESID 70 (V): CA 54.964 54.964 57.781 -2.817 RESID 70 (V): CB 31.536 31.536 34.399 -2.863 RESID 70 (V): H 8.913 8.913 8.186 0.727 RESID 71 (P): HA 4.227 4.227 3.194 1.033 RESID 71 (P): CA 59.838 59.838 62.033 -2.195 RESID 71 (P): CB 29.473 29.473 31.555 -2.082 RESID 72 (T): N 121.039 121.039 120.723 0.316 RESID 72 (T): HA 3.597 3.597 3.789 -0.192 RESID 72 (T): CA 63.671 63.671 66.901 -3.230 RESID 72 (T): CB 65.826 65.826 68.180 -2.353 RESID 72 (T): H 8.235 8.235 8.602 -0.367 RESID 73 (A): N 120.196 120.196 121.510 -1.314 RESID 73 (A): HA 4.143 4.143 4.186 -0.043 RESID 73 (A): CA 51.471 51.471 54.150 -2.679 RESID 73 (A): CB 16.095 16.095 17.997 -1.902 RESID 73 (A): H 8.466 8.466 8.194 0.272 RESID 74 (S): N 112.214 112.214 112.223 -0.009 RESID 74 (S): HA 4.552 4.552 4.494 0.058 RESID 74 (S): CA 57.492 57.492 58.855 -1.363 RESID 74 (S): CB 62.101 62.101 63.976 -1.875 RESID 74 (S): H 8.019 8.019 7.822 0.197 RESID 75 (V): N 121.652 121.652 122.613 -0.961 RESID 75 (V): HA 3.255 3.255 3.722 -0.467 RESID 75 (V): CA 65.007 65.007 66.426 -1.419 RESID 75 (V): CB 29.350 29.350 31.505 -2.155 RESID 75 (V): H 7.222 7.222 7.935 -0.713 RESID 76 (T): N 113.812 113.812 110.599 3.213 RESID 76 (T): HA 3.963 3.963 4.377 -0.414 RESID 76 (T): CA 63.804 63.804 63.711 0.093 RESID 76 (T): CB 65.567 65.567 68.326 -2.759 RESID 76 (T): H 8.107 8.107 7.535 0.572 RESID 77 (E): N 121.634 121.634 119.958 1.676 RESID 77 (E): HA 4.033 4.033 4.524 -0.491 RESID 77 (E): CA 56.356 56.356 56.266 0.090 RESID 77 (E): CB 27.032 27.032 31.119 -4.087 RESID 77 (E): H 7.737 7.737 7.927 -0.190 RESID 78 (I): N 119.383 119.383 119.666 -0.283 RESID 78 (I): HA 3.611 3.611 3.781 -0.170 RESID 78 (I): CA 63.089 63.089 65.144 -2.055 RESID 78 (I): CB 35.616 35.616 38.492 -2.876 RESID 78 (I): H 7.694 7.694 8.232 -0.538 RESID 79 (Q): N 116.015 116.015 118.522 -2.507 RESID 79 (Q): HA 3.928 3.928 4.039 -0.111 RESID 79 (Q): CA 56.668 56.668 58.937 -2.269 RESID 79 (Q): CB 26.407 26.407 27.923 -1.516 RESID 79 (Q): H 8.319 8.319 8.138 0.181 RESID 80 (E): N 116.824 116.824 117.130 -0.306 RESID 80 (E): HA 4.067 4.067 4.156 -0.089 RESID 80 (E): CA 55.591 55.591 58.144 -2.553 RESID 80 (E): CB 27.429 27.429 29.024 -1.595 RESID 80 (E): H 7.884 7.884 8.503 -0.619 RESID 81 (K): N 118.113 118.113 116.941 1.172 RESID 81 (K): HA 4.194 4.194 4.643 -0.449 RESID 81 (K): CA 54.843 54.843 55.341 -0.498 RESID 81 (K): CB 32.776 32.776 33.835 -1.059 RESID 81 (K): H 7.396 7.396 8.023 -0.627 RESID 82 (W): N 119.572 119.572 120.697 -1.125 RESID 82 (W): HA 4.112 4.112 4.951 -0.839 RESID 82 (W): CA 55.919 55.919 56.532 -0.613 RESID 82 (W): CB 27.453 27.453 31.958 -4.505 RESID 82 (W): H 7.966 7.966 7.745 0.221 RESID 83 (H): N 126.139 126.139 124.443 1.696 RESID 83 (H): HA 4.664 4.664 4.788 -0.124 RESID 83 (H): CA 51.655 51.655 54.935 -3.280 RESID 83 (H): CB 28.017 28.017 33.281 -5.264 RESID 83 (H): H 8.566 8.566 8.217 0.349 RESID 84 (D): N 125.751 125.751 123.851 1.900 RESID 84 (D): HA 4.999 4.999 4.545 0.454 RESID 84 (D): CA 52.619 52.619 55.126 -2.507 RESID 84 (D): CB 39.741 39.741 41.255 -1.514 RESID 84 (D): H 8.913 8.913 8.631 0.282 RESID 85 (S): N 116.332 116.332 118.906 -2.574 RESID 85 (S): HA 4.924 4.924 4.660 0.264 RESID 85 (S): CA 53.657 53.657 57.071 -3.413 RESID 85 (S): CB 64.982 64.982 65.188 -0.206 RESID 85 (S): H 9.621 9.621 8.109 1.512 RESID 86 (R): N 118.680 118.680 121.612 -2.932 RESID 86 (R): HA 4.058 4.058 4.179 -0.121 RESID 86 (R): CA 55.847 55.847 58.368 -2.521 RESID 86 (R): CB 27.132 27.132 30.094 -2.962 RESID 86 (R): H 8.695 8.695 8.816 -0.121 RESID 87 (R): N 117.323 117.323 116.435 0.888 RESID 87 (R): HA 4.276 4.276 4.434 -0.158 RESID 87 (R): CA 53.989 53.989 55.995 -2.006 RESID 87 (R): CB 29.582 29.582 32.085 -2.503 RESID 87 (R): H 7.710 7.710 8.113 -0.403 RESID 88 (W): N 115.976 115.976 120.563 -4.587 RESID 88 (W): HA 5.877 5.877 5.459 0.418 RESID 88 (W): CA 52.411 52.411 56.186 -3.775 RESID 88 (W): CB 32.110 32.110 31.987 0.123 RESID 88 (W): H 7.374 7.374 7.692 -0.318 RESID 89 (Q): N 118.426 118.426 122.654 -4.228 RESID 89 (Q): HA 5.527 5.527 4.879 0.648 RESID 89 (Q): CA 52.665 52.665 55.067 -2.402 RESID 89 (Q): CB 29.926 29.926 30.757 -0.831 RESID 89 (Q): H 8.803 8.803 8.720 0.083 RESID 90 (L): N 127.680 127.680 125.438 2.242 RESID 90 (L): HA 5.229 5.229 4.233 0.996 RESID 90 (L): CA 50.846 50.846 55.303 -4.457 RESID 90 (L): CB 39.965 39.965 42.512 -2.547 RESID 90 (L): H 8.518 8.518 8.710 -0.192 RESID 91 (S): N 121.513 121.513 116.751 4.762 RESID 91 (S): HA 4.639 4.639 4.673 -0.034 RESID 91 (S): CA 54.241 54.241 56.887 -2.646 RESID 91 (S): CB 63.274 63.274 66.079 -2.805 RESID 91 (S): H 8.979 8.979 8.528 0.451 RESID 92 (V): N 120.290 120.290 120.299 -0.009 RESID 92 (V): HA 4.116 4.116 4.072 0.044 RESID 92 (V): CA 59.889 59.889 59.552 0.337 RESID 92 (V): CB 30.225 30.225 35.209 -4.984 RESID 92 (V): H 8.277 8.277 8.423 -0.146 RESID 93 (A): N 130.076 130.076 129.068 1.008 RESID 93 (A): HA 4.179 4.179 4.412 -0.233 RESID 93 (A): CA 50.193 50.193 52.428 -2.235 RESID 93 (A): CB 16.620 16.620 18.460 -1.840 RESID 93 (A): H 8.521 8.521 8.368 0.153 RESID 94 (T): N 113.705 113.705 118.658 -4.953 RESID 94 (T): HA 4.190 4.190 4.146 0.044 RESID 94 (T): CA 65.409 65.409 64.384 1.025 RESID 94 (T): CB 67.702 67.702 69.306 -1.604 RESID 94 (T): H 8.099 8.099 8.566 -0.467 N HA C CA CB H RESID 4 (S): -1.851 -0.701 ----- -2.064 -5.032 -0.044 RESID 5 (G): 2.750 ----- ----- -2.205 ----- -0.208 RESID 6 (A): 0.406 -0.689 ----- -3.163 -2.269 -0.841 RESID 7 (T): 1.769 -0.571 ----- -2.359 -2.182 0.049 RESID 8 (S): 1.939 -0.104 ----- -2.628 -2.311 -0.078 RESID 9 (V): -0.053 -0.309 ----- -2.516 -1.577 -0.178 RESID 10 (D): -2.648 -0.302 ----- -2.913 -2.552 -0.187 RESID 11 (Q): 2.214 -0.327 ----- -2.267 -3.873 0.227 RESID 12 (R): -2.931 0.107 ----- 2.047 -2.312 -0.335 RESID 13 (S): 8.303 -0.274 ----- -1.109 -4.167 0.788 RESID 14 (L): -6.017 -0.110 ----- -3.891 -2.398 -0.505 RESID 15 (I): 7.413 -0.426 ----- -1.804 -1.243 0.330 RESID 16 (N): -0.903 0.251 ----- ----- -1.587 0.074 RESID 17 (S): 3.076 -0.320 ----- -2.768 -1.980 0.213 RESID 18 (N): 1.829 -0.097 ----- ----- -3.237 0.201 RESID 19 (V): 0.326 -0.174 ----- -1.294 -1.141 -0.034 RESID 20 (G): -2.326 ----- ----- -2.992 ----- 0.765 RESID 21 (F): 0.566 -0.512 ----- -2.526 -2.389 -0.489 RESID 22 (V): -0.966 -0.156 ----- -2.287 -2.897 0.793 RESID 23 (T): 3.324 0.151 ----- -2.731 -2.968 -0.060 RESID 24 (M): 5.235 -0.350 ----- -2.769 -4.482 0.687 RESID 25 (I): -1.191 -0.067 ----- -2.348 -2.491 0.270 RESID 26 (L): 4.876 0.519 ----- -2.933 -3.461 0.171 RESID 27 (Q): 5.218 -0.102 ----- ----- -2.373 1.157 RESID 28 (C): 1.346 0.351 ----- -2.451 -0.756 0.253 RESID 29 (S): 1.267 -0.232 ----- -1.735 -1.399 0.266 RESID 30 (I): 4.839 -0.057 ----- -2.248 -1.796 0.233 RESID 31 (E): -2.880 -0.508 ----- -3.013 -2.785 -0.451 RESID 32 (M): -0.439 -0.404 ----- -2.034 0.154 -0.357 RESID 33 (P): ----- -0.214 ----- -2.392 -1.940 ----- RESID 34 (N): -6.233 -0.216 ----- -1.912 -2.946 -0.730 RESID 35 (I): 1.678 -0.106 ----- -0.549 -2.362 0.303 RESID 36 (S): 3.272 0.002 ----- -2.183 -2.967 0.431 RESID 37 (Y): 1.059 0.100 ----- -3.288 -1.813 -0.688 RESID 38 (A): -0.224 0.174 ----- -2.852 -1.164 -0.453 RESID 39 (W): -2.831 -0.003 ----- -3.032 -1.442 -0.402 RESID 40 (K): -1.103 -0.012 ----- -2.984 -2.035 -0.424 RESID 41 (E): 0.137 0.042 ----- -3.107 -2.989 -0.662 RESID 42 (L): -2.693 -0.309 ----- -2.430 -2.021 -0.282 RESID 43 (K): -1.349 -0.257 ----- -3.120 -2.230 0.070 RESID 44 (E): 3.943 -0.301 ----- -1.452 -2.789 0.319 RESID 45 (Q): -3.265 -0.243 ----- 1.368 -3.334 0.061 RESID 46 (L): -3.281 0.054 ----- -3.028 -3.114 0.411 RESID 47 (G): 3.661 ----- ----- -2.488 ----- 0.427 RESID 48 (E): -2.555 -0.251 ----- -2.866 -2.294 -0.585 RESID 49 (E): -2.591 0.193 ----- -3.008 -2.398 0.089 RESID 50 (I): -0.489 0.318 ----- -5.629 -2.448 0.007 RESID 51 (D): 0.496 -0.025 ----- -2.989 -2.087 -0.154 RESID 52 (S): -2.750 0.169 ----- -3.237 -2.067 -0.053 RESID 53 (K): 2.243 0.057 ----- -2.580 -0.380 -0.019 RESID 54 (V): -0.808 0.231 ----- -1.033 -2.861 -0.241 RESID 55 (K): 3.476 0.233 ----- -3.220 -0.029 0.529 RESID 56 (G): 0.470 ----- ----- -0.294 ----- -0.018 RESID 57 (M): -9.689 0.206 ----- -2.743 -2.686 -0.172 RESID 58 (V): 3.980 -0.269 ----- -2.145 -0.892 -0.202 RESID 59 (F): 0.588 0.430 ----- -2.556 -1.996 0.040 RESID 60 (L): -2.334 0.015 ----- -3.420 -2.338 0.244 RESID 61 (K): 3.174 -0.172 ----- -1.802 -2.363 -0.039 RESID 62 (G): 7.048 ----- ----- -1.198 ----- 1.428 RESID 63 (K): -7.618 ----- ----- ----- ----- -0.416 RESID 64 (L): ----- -0.443 ----- -1.500 -3.313 ----- RESID 65 (G): 0.253 ----- ----- -2.915 ----- -0.058 RESID 66 (V): -2.349 0.524 ----- -2.904 -1.399 1.418 RESID 67 (C): 2.040 0.134 ----- -2.552 -3.335 0.052 RESID 68 (F): 1.813 -0.329 ----- -2.845 -3.989 0.192 RESID 69 (D): -0.990 0.210 ----- -4.022 -3.844 0.399 RESID 70 (V): -0.960 0.434 ----- -2.817 -2.863 0.727 RESID 71 (P): ----- 1.033 ----- -2.195 -2.082 ----- RESID 72 (T): 0.316 -0.192 ----- -3.230 -2.353 -0.367 RESID 73 (A): -1.314 -0.043 ----- -2.679 -1.902 0.272 RESID 74 (S): -0.009 0.058 ----- -1.363 -1.875 0.197 RESID 75 (V): -0.961 -0.467 ----- -1.419 -2.155 -0.713 RESID 76 (T): 3.213 -0.414 ----- 0.093 -2.759 0.572 RESID 77 (E): 1.676 -0.491 ----- 0.090 -4.087 -0.190 RESID 78 (I): -0.283 -0.170 ----- -2.055 -2.876 -0.538 RESID 79 (Q): -2.507 -0.111 ----- -2.269 -1.516 0.181 RESID 80 (E): -0.306 -0.089 ----- -2.553 -1.595 -0.619 RESID 81 (K): 1.172 -0.449 ----- -0.498 -1.059 -0.627 RESID 82 (W): -1.125 -0.839 ----- -0.613 -4.505 0.221 RESID 83 (H): 1.696 -0.124 ----- -3.280 -5.264 0.349 RESID 84 (D): 1.900 0.454 ----- -2.507 -1.514 0.282 RESID 85 (S): -2.574 0.264 ----- -3.413 -0.206 1.512 RESID 86 (R): -2.932 -0.121 ----- -2.521 -2.962 -0.121 RESID 87 (R): 0.888 -0.158 ----- -2.006 -2.503 -0.403 RESID 88 (W): -4.587 0.418 ----- -3.775 0.123 -0.318 RESID 89 (Q): -4.228 0.648 ----- -2.402 -0.831 0.083 RESID 90 (L): 2.242 0.996 ----- -4.457 -2.547 -0.192 RESID 91 (S): 4.762 -0.034 ----- -2.646 -2.805 0.451 RESID 92 (V): -0.009 0.044 ----- 0.337 -4.984 -0.146 RESID 93 (A): 1.008 -0.233 ----- -2.235 -1.840 0.153 RESID 94 (T): -4.953 0.044 ----- 1.025 -1.604 -0.467 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 89 Average Difference: -0.165 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 85 Average Difference: 0.061 +/- 0.341 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: 2.575 ppm Count: 88 Average Difference: 2.280 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 2.607 ppm Count: 85 Average Difference: 2.363 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 89 Average Difference: -0.047 +/- 0.477 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 121.567 2.055 RESID 3 (I): HA 4.115 4.115 4.536 -0.421 RESID 3 (I): CA 58.302 58.302 61.206 -2.904 RESID 3 (I): CB 36.212 36.212 40.567 -4.355 RESID 3 (I): H 8.271 8.271 9.114 -0.843 RESID 4 (S): N 120.605 120.605 122.229 -1.624 RESID 4 (S): HA 4.368 4.368 4.747 -0.379 RESID 4 (S): CA 55.796 55.796 57.263 -1.466 RESID 4 (S): CB 60.945 60.945 65.776 -4.831 RESID 4 (S): H 8.425 8.425 8.203 0.222 RESID 5 (G): N 111.455 111.455 108.588 2.867 RESID 5 (G): CA 42.781 42.781 45.809 -3.028 RESID 5 (G): H 8.406 8.406 8.922 -0.516 RESID 6 (A): N 123.660 123.660 122.222 1.438 RESID 6 (A): HA 4.319 4.319 4.569 -0.250 RESID 6 (A): CA 49.894 49.894 52.005 -2.111 RESID 6 (A): CB 16.928 16.928 18.155 -1.227 RESID 6 (A): H 8.103 8.103 8.063 0.040 RESID 7 (T): N 113.014 113.014 112.043 0.971 RESID 7 (T): HA 4.309 4.309 4.569 -0.260 RESID 7 (T): CA 58.886 58.886 60.575 -1.689 RESID 7 (T): CB 67.461 67.461 70.123 -2.662 RESID 7 (T): H 8.108 8.108 7.500 0.608 RESID 8 (S): N 118.032 118.032 116.148 1.884 RESID 8 (S): HA 4.434 4.434 4.389 0.045 RESID 8 (S): CA 55.537 55.537 59.574 -4.037 RESID 8 (S): CB 61.305 61.305 63.510 -2.205 RESID 8 (S): H 8.222 8.222 8.563 -0.341 RESID 9 (V): N 121.129 121.129 119.454 1.675 RESID 9 (V): HA 4.022 4.022 4.278 -0.256 RESID 9 (V): CA 60.014 60.014 62.855 -2.841 RESID 9 (V): CB 30.139 30.139 33.296 -3.157 RESID 9 (V): H 8.098 8.098 8.232 -0.134 RESID 10 (D): N 123.102 123.102 123.411 -0.309 RESID 10 (D): HA 4.503 4.503 4.877 -0.374 RESID 10 (D): CA 51.635 51.635 54.072 -2.437 RESID 10 (D): CB 38.671 38.671 39.568 -0.897 RESID 10 (D): H 8.242 8.242 8.239 0.003 RESID 11 (Q): N 121.449 121.449 123.809 -2.360 RESID 11 (Q): HA 4.165 4.165 4.469 -0.304 RESID 11 (Q): CA 53.773 53.773 56.083 -2.310 RESID 11 (Q): CB 26.558 26.558 29.291 -2.733 RESID 11 (Q): H 8.247 8.247 8.177 0.070 RESID 12 (R): N 121.029 121.029 119.897 1.132 RESID 12 (R): HA 4.227 4.227 4.443 -0.216 RESID 12 (R): CA 59.634 59.634 56.636 2.998 RESID 12 (R): CB 28.284 28.284 30.822 -2.538 RESID 12 (R): H 8.215 8.215 8.890 -0.675 RESID 13 (S): N 121.168 121.168 113.452 7.716 RESID 13 (S): HA 4.327 4.327 4.726 -0.399 RESID 13 (S): CA 56.317 56.317 57.249 -0.932 RESID 13 (S): CB 61.153 61.153 66.169 -5.016 RESID 13 (S): H 8.483 8.483 7.751 0.732 RESID 14 (L): N 115.731 115.731 123.101 -7.370 RESID 14 (L): HA 4.247 4.247 4.375 -0.128 RESID 14 (L): CA 52.873 52.873 56.655 -3.782 RESID 14 (L): CB 39.689 39.689 41.476 -1.787 RESID 14 (L): H 8.124 8.124 8.641 -0.517 RESID 15 (I): N 119.991 119.991 112.302 7.689 RESID 15 (I): HA 3.997 3.997 4.495 -0.498 RESID 15 (I): CA 58.840 58.840 60.273 -1.433 RESID 15 (I): CB 36.205 36.205 37.484 -1.279 RESID 15 (I): H 7.859 7.859 7.691 0.168 RESID 16 (N): N 120.780 120.780 121.006 -0.226 RESID 16 (N): HA 4.713 4.713 4.410 0.303 RESID 16 (N): CB 36.453 36.453 38.116 -1.663 RESID 16 (N): H 8.014 8.014 7.953 0.061 RESID 17 (S): N 115.640 115.640 110.660 4.980 RESID 17 (S): HA 4.300 4.300 4.512 -0.212 RESID 17 (S): CA 56.001 56.001 57.756 -1.755 RESID 17 (S): CB 60.894 60.894 63.993 -3.099 RESID 17 (S): H 8.121 8.121 7.856 0.265 RESID 18 (N): N 121.876 121.876 120.062 1.814 RESID 18 (N): HA 4.731 4.731 4.959 -0.228 RESID 18 (N): CB 36.293 36.293 39.273 -2.980 RESID 18 (N): H 8.376 8.376 7.778 0.598 RESID 19 (V): N 120.480 120.480 123.395 -2.915 RESID 19 (V): HA 4.029 4.029 4.465 -0.436 RESID 19 (V): CA 60.348 60.348 61.398 -1.050 RESID 19 (V): CB 29.903 29.903 34.647 -4.744 RESID 19 (V): H 8.022 8.022 7.966 0.056 RESID 20 (G): N 112.265 112.265 114.814 -2.549 RESID 20 (G): CA 42.698 42.698 46.041 -3.343 RESID 20 (G): H 8.567 8.567 8.196 0.371 RESID 21 (F): N 119.701 119.701 120.176 -0.475 RESID 21 (F): HA 5.133 5.133 5.453 -0.320 RESID 21 (F): CA 54.358 54.358 57.435 -3.077 RESID 21 (F): CB 40.894 40.894 43.278 -2.384 RESID 21 (F): H 7.917 7.917 8.303 -0.386 RESID 22 (V): N 120.733 120.733 122.205 -1.472 RESID 22 (V): HA 4.261 4.261 4.585 -0.324 RESID 22 (V): CA 57.972 57.972 60.298 -2.326 RESID 22 (V): CB 33.078 33.078 35.200 -2.122 RESID 22 (V): H 9.221 9.221 9.188 0.033 RESID 23 (T): N 123.388 123.388 120.032 3.356 RESID 23 (T): HA 4.967 4.967 4.641 0.326 RESID 23 (T): CA 59.731 59.731 63.517 -3.786 RESID 23 (T): CB 66.715 66.715 69.255 -2.540 RESID 23 (T): H 8.403 8.403 8.496 -0.093 RESID 24 (M): N 125.957 125.957 122.594 3.363 RESID 24 (M): HA 4.702 4.702 4.660 0.042 RESID 24 (M): CA 51.056 51.056 54.552 -3.496 RESID 24 (M): CB 32.115 32.115 36.333 -4.218 RESID 24 (M): H 9.289 9.289 8.820 0.469 RESID 25 (I): N 117.652 117.652 120.147 -2.495 RESID 25 (I): HA 4.399 4.399 4.297 0.102 RESID 25 (I): CA 56.759 56.759 59.846 -3.087 RESID 25 (I): CB 37.870 37.870 40.838 -2.968 RESID 25 (I): H 8.572 8.572 8.221 0.351 RESID 26 (L): N 130.281 130.281 127.273 3.008 RESID 26 (L): HA 5.214 5.214 4.785 0.429 RESID 26 (L): CA 50.111 50.111 53.987 -3.876 RESID 26 (L): CB 41.363 41.363 44.029 -2.666 RESID 26 (L): H 8.901 8.901 9.014 -0.113 RESID 27 (Q): N 125.400 125.400 123.356 2.044 RESID 27 (Q): HA 4.773 4.773 4.831 -0.058 RESID 27 (Q): CB 29.511 29.511 31.144 -1.633 RESID 27 (Q): H 9.330 9.330 8.316 1.014 RESID 28 (C): N 124.065 124.065 122.869 1.196 RESID 28 (C): HA 5.123 5.123 5.037 0.086 RESID 28 (C): CA 53.035 53.035 56.173 -3.138 RESID 28 (C): CB 29.179 29.179 29.696 -0.517 RESID 28 (C): H 8.585 8.585 8.734 -0.149 RESID 29 (S): N 121.076 121.076 116.307 4.769 RESID 29 (S): HA 4.160 4.160 4.555 -0.395 RESID 29 (S): CA 57.073 57.073 57.831 -0.758 RESID 29 (S): CB 60.725 60.725 63.126 -2.401 RESID 29 (S): H 8.519 8.519 8.074 0.445 RESID 30 (I): N 117.987 117.987 115.554 2.433 RESID 30 (I): HA 4.308 4.308 4.449 -0.141 RESID 30 (I): CA 56.581 56.581 58.366 -1.785 RESID 30 (I): CB 39.391 39.391 41.469 -2.078 RESID 30 (I): H 7.343 7.343 7.131 0.212 RESID 31 (E): N 119.585 119.585 123.147 -3.562 RESID 31 (E): HA 3.678 3.678 4.358 -0.680 RESID 31 (E): CA 54.224 54.224 56.922 -2.698 RESID 31 (E): CB 27.361 27.361 30.483 -3.122 RESID 31 (E): H 7.901 7.901 8.392 -0.491 RESID 32 (M): N 126.504 126.504 125.834 0.670 RESID 32 (M): HA 4.297 4.297 4.541 -0.244 RESID 32 (M): CA 50.919 50.919 52.578 -1.659 RESID 32 (M): CB 32.696 32.696 33.036 -0.340 RESID 32 (M): H 8.406 8.406 8.324 0.082 RESID 33 (P): HA 4.191 4.191 4.286 -0.095 RESID 33 (P): CA 61.767 61.767 63.547 -1.780 RESID 33 (P): CB 30.026 30.026 32.063 -2.037 RESID 34 (N): N 107.313 107.313 115.217 -7.904 RESID 34 (N): HA 4.816 4.816 4.997 -0.181 RESID 34 (N): CA 49.972 49.972 52.060 -2.088 RESID 34 (N): CB 38.137 38.137 40.090 -1.953 RESID 34 (N): H 7.077 7.077 7.824 -0.747 RESID 35 (I): N 122.015 122.015 120.133 1.882 RESID 35 (I): HA 3.943 3.943 4.073 -0.130 RESID 35 (I): CA 61.775 61.775 63.139 -1.363 RESID 35 (I): CB 36.390 36.390 38.699 -2.309 RESID 35 (I): H 9.109 9.109 8.851 0.258 RESID 36 (S): N 119.851 119.851 116.578 3.273 RESID 36 (S): HA 4.366 4.366 4.443 -0.077 RESID 36 (S): CA 59.274 59.274 61.498 -2.224 RESID 36 (S): CB 59.818 59.818 63.035 -3.217 RESID 36 (S): H 8.936 8.936 8.247 0.689 RESID 37 (Y): N 122.338 122.338 122.273 0.065 RESID 37 (Y): HA 4.203 4.203 4.203 -0.000 RESID 37 (Y): CA 59.185 59.185 62.833 -3.647 RESID 37 (Y): CB 36.393 36.393 38.100 -1.707 RESID 37 (Y): H 7.808 7.808 7.976 -0.168 RESID 38 (A): N 120.761 120.761 121.839 -1.078 RESID 38 (A): HA 3.871 3.871 3.829 0.042 RESID 38 (A): CA 51.797 51.797 54.722 -2.925 RESID 38 (A): CB 16.656 16.656 17.998 -1.342 RESID 38 (A): H 7.364 7.364 7.987 -0.623 RESID 39 (W): N 115.813 115.813 118.994 -3.181 RESID 39 (W): HA 4.076 4.076 4.070 0.006 RESID 39 (W): CA 57.730 57.730 60.800 -3.070 RESID 39 (W): CB 27.712 27.712 29.273 -1.560 RESID 39 (W): H 7.134 7.134 7.661 -0.527 RESID 40 (K): N 117.209 117.209 118.304 -1.095 RESID 40 (K): HA 3.849 3.849 3.856 -0.007 RESID 40 (K): CA 56.984 56.984 60.138 -3.154 RESID 40 (K): CB 29.989 29.989 32.094 -2.105 RESID 40 (K): H 8.091 8.091 8.462 -0.371 RESID 41 (E): N 119.521 119.521 119.635 -0.114 RESID 41 (E): HA 3.954 3.954 3.979 -0.025 RESID 41 (E): CA 55.902 55.902 59.061 -3.159 RESID 41 (E): CB 25.922 25.922 28.970 -3.048 RESID 41 (E): H 6.674 6.674 7.474 -0.800 RESID 42 (L): N 117.269 117.269 119.434 -2.165 RESID 42 (L): HA 3.887 3.887 4.063 -0.176 RESID 42 (L): CA 55.840 55.840 57.740 -1.900 RESID 42 (L): CB 39.838 39.838 41.684 -1.846 RESID 42 (L): H 7.866 7.866 8.291 -0.425 RESID 43 (K): N 117.633 117.633 120.214 -2.581 RESID 43 (K): HA 3.969 3.969 3.995 -0.026 RESID 43 (K): CA 56.007 56.007 59.968 -3.961 RESID 43 (K): CB 30.092 30.092 32.318 -2.226 RESID 43 (K): H 8.458 8.458 8.350 0.108 RESID 44 (E): N 120.906 120.906 117.749 3.157 RESID 44 (E): HA 3.843 3.843 4.052 -0.209 RESID 44 (E): CA 56.955 56.955 58.723 -1.768 RESID 44 (E): CB 26.855 26.855 29.624 -2.769 RESID 44 (E): H 8.013 8.013 7.976 0.037 RESID 45 (Q): N 113.584 113.584 115.066 -1.482 RESID 45 (Q): HA 4.138 4.138 4.354 -0.216 RESID 45 (Q): CA 58.177 58.177 56.503 1.674 RESID 45 (Q): CB 27.536 27.536 30.445 -2.909 RESID 45 (Q): H 7.665 7.665 7.636 0.029 RESID 46 (L): N 114.594 114.594 117.602 -3.008 RESID 46 (L): HA 4.470 4.470 4.613 -0.143 RESID 46 (L): CA 51.929 51.929 54.334 -2.405 RESID 46 (L): CB 39.636 39.636 43.183 -3.547 RESID 46 (L): H 8.652 8.652 7.903 0.749 RESID 47 (G): N 110.084 110.084 107.856 2.228 RESID 47 (G): CA 41.839 41.839 44.599 -2.760 RESID 47 (G): H 7.642 7.642 7.732 -0.090 RESID 48 (E): N 118.535 118.535 121.265 -2.730 RESID 48 (E): HA 3.712 3.712 3.976 -0.264 RESID 48 (E): CA 56.422 56.422 58.713 -2.291 RESID 48 (E): CB 27.465 27.465 29.840 -2.374 RESID 48 (E): H 8.348 8.348 8.841 -0.493 RESID 49 (E): N 114.460 114.460 116.944 -2.484 RESID 49 (E): HA 4.373 4.373 4.268 0.105 RESID 49 (E): CA 54.413 54.413 56.873 -2.460 RESID 49 (E): CB 25.961 25.961 28.440 -2.479 RESID 49 (E): H 8.498 8.498 8.389 0.109 RESID 50 (I): N 121.524 121.524 121.490 0.034 RESID 50 (I): HA 4.102 4.102 3.863 0.239 RESID 50 (I): CA 57.703 57.703 62.032 -4.330 RESID 50 (I): CB 35.737 35.737 38.354 -2.617 RESID 50 (I): H 7.617 7.617 7.323 0.294 RESID 51 (D): N 119.881 119.881 120.575 -0.694 RESID 51 (D): HA 4.300 4.300 4.440 -0.140 RESID 51 (D): CA 53.532 53.532 56.311 -2.779 RESID 51 (D): CB 37.198 37.198 39.693 -2.494 RESID 51 (D): H 7.926 7.926 8.671 -0.745 RESID 52 (S): N 113.164 113.164 113.627 -0.463 RESID 52 (S): HA 4.403 4.403 4.508 -0.105 RESID 52 (S): CA 56.968 56.968 59.318 -2.350 RESID 52 (S): CB 61.183 61.183 63.587 -2.404 RESID 52 (S): H 7.888 7.888 7.818 0.070 RESID 53 (K): N 120.411 120.411 120.504 -0.093 RESID 53 (K): HA 4.454 4.454 4.539 -0.085 RESID 53 (K): CA 53.813 53.813 56.361 -2.548 RESID 53 (K): CB 32.359 32.359 34.051 -1.692 RESID 53 (K): H 7.714 7.714 8.091 -0.377 RESID 54 (V): N 116.701 116.701 119.123 -2.422 RESID 54 (V): HA 4.467 4.467 4.134 0.333 RESID 54 (V): CA 59.565 59.565 61.838 -2.273 RESID 54 (V): CB 30.833 30.833 32.953 -2.120 RESID 54 (V): H 7.041 7.041 7.658 -0.617 RESID 55 (K): N 125.891 125.891 125.017 0.874 RESID 55 (K): HA 4.748 4.748 4.451 0.297 RESID 55 (K): CA 51.602 51.602 55.195 -3.593 RESID 55 (K): CB 33.288 33.288 33.096 0.192 RESID 55 (K): H 9.138 9.138 8.629 0.509 RESID 56 (G): N 109.312 109.312 108.809 0.503 RESID 56 (G): CA 44.716 44.716 45.093 -0.377 RESID 56 (G): H 8.489 8.489 8.437 0.052 RESID 57 (M): N 118.391 118.391 127.348 -8.957 RESID 57 (M): HA 4.930 4.930 4.494 0.436 RESID 57 (M): CA 53.906 53.906 56.415 -2.509 RESID 57 (M): CB 30.841 30.841 33.337 -2.496 RESID 57 (M): H 8.039 8.039 7.891 0.148 RESID 58 (V): N 124.257 124.257 120.688 3.569 RESID 58 (V): HA 4.449 4.449 4.588 -0.139 RESID 58 (V): CA 57.050 57.050 60.332 -3.282 RESID 58 (V): CB 33.856 33.856 34.310 -0.454 RESID 58 (V): H 8.780 8.780 8.780 -0.000 RESID 59 (F): N 120.512 120.512 124.089 -3.577 RESID 59 (F): HA 4.975 4.975 4.433 0.542 RESID 59 (F): CA 56.564 56.564 59.522 -2.958 RESID 59 (F): CB 37.690 37.690 39.359 -1.669 RESID 59 (F): H 8.432 8.432 8.658 -0.226 RESID 60 (L): N 120.934 120.934 126.371 -5.437 RESID 60 (L): HA 4.376 4.376 4.342 0.034 RESID 60 (L): CA 51.227 51.227 54.780 -3.553 RESID 60 (L): CB 40.525 40.525 42.833 -2.308 RESID 60 (L): H 8.291 8.291 8.368 -0.077 RESID 61 (K): N 122.117 122.117 119.151 2.966 RESID 61 (K): HA 3.981 3.981 4.269 -0.288 RESID 61 (K): CA 55.543 55.543 56.219 -0.676 RESID 61 (K): CB 29.642 29.642 32.631 -2.989 RESID 61 (K): H 8.371 8.371 8.286 0.085 RESID 62 (G): N 114.590 114.590 109.949 4.641 RESID 62 (G): CA 42.972 42.972 45.149 -2.177 RESID 62 (G): H 8.870 8.870 8.662 0.208 RESID 63 (K): N 111.406 111.406 114.457 -3.051 RESID 63 (K): H 8.129 8.129 8.408 -0.279 RESID 64 (L): HA 4.466 4.466 4.691 -0.225 RESID 64 (L): CA 52.271 52.271 54.436 -2.165 RESID 64 (L): CB 38.456 38.456 41.914 -3.458 RESID 65 (G): N 105.164 105.164 104.205 0.959 RESID 65 (G): CA 42.592 42.592 45.203 -2.611 RESID 65 (G): H 7.375 7.375 7.354 0.021 RESID 66 (V): N 111.490 111.490 117.984 -6.494 RESID 66 (V): HA 5.391 5.391 4.789 0.602 RESID 66 (V): CA 56.267 56.267 59.648 -3.381 RESID 66 (V): CB 34.051 34.051 35.666 -1.615 RESID 66 (V): H 9.127 9.127 8.610 0.517 RESID 67 (C): N 116.847 116.847 117.229 -0.382 RESID 67 (C): HA 5.494 5.494 5.266 0.228 RESID 67 (C): CA 52.870 52.870 55.379 -2.509 RESID 67 (C): CB 28.485 28.485 31.601 -3.116 RESID 67 (C): H 8.914 8.914 8.778 0.136 RESID 68 (F): N 116.013 116.013 115.304 0.709 RESID 68 (F): HA 4.640 4.640 4.896 -0.256 RESID 68 (F): CA 53.636 53.636 56.191 -2.555 RESID 68 (F): CB 36.964 36.964 40.486 -3.522 RESID 68 (F): H 8.118 8.118 8.460 -0.342 RESID 69 (D): N 119.562 119.562 120.728 -1.166 RESID 69 (D): HA 5.737 5.737 5.415 0.322 RESID 69 (D): CA 50.163 50.163 54.120 -3.957 RESID 69 (D): CB 40.589 40.589 42.222 -1.633 RESID 69 (D): H 8.999 8.999 8.532 0.467 RESID 70 (V): N 114.283 114.283 116.409 -2.126 RESID 70 (V): HA 5.334 5.334 5.021 0.313 RESID 70 (V): CA 54.964 54.964 57.723 -2.759 RESID 70 (V): CB 31.536 31.536 34.846 -3.310 RESID 70 (V): H 8.913 8.913 9.066 -0.153 RESID 71 (P): HA 4.227 4.227 3.505 0.722 RESID 71 (P): CA 59.838 59.838 61.769 -1.931 RESID 71 (P): CB 29.473 29.473 31.558 -2.085 RESID 72 (T): N 121.039 121.039 119.008 2.031 RESID 72 (T): HA 3.597 3.597 3.865 -0.268 RESID 72 (T): CA 63.671 63.671 67.229 -3.558 RESID 72 (T): CB 65.826 65.826 68.268 -2.442 RESID 72 (T): H 8.235 8.235 8.422 -0.187 RESID 73 (A): N 120.196 120.196 119.750 0.446 RESID 73 (A): HA 4.143 4.143 4.303 -0.160 RESID 73 (A): CA 51.471 51.471 52.997 -1.526 RESID 73 (A): CB 16.095 16.095 17.787 -1.692 RESID 73 (A): H 8.466 8.466 8.243 0.223 RESID 74 (S): N 112.214 112.214 112.059 0.155 RESID 74 (S): HA 4.552 4.552 4.657 -0.105 RESID 74 (S): CA 57.492 57.492 58.928 -1.435 RESID 74 (S): CB 62.101 62.101 64.385 -2.284 RESID 74 (S): H 8.019 8.019 7.782 0.237 RESID 75 (V): N 121.652 121.652 124.936 -3.284 RESID 75 (V): HA 3.255 3.255 3.640 -0.385 RESID 75 (V): CA 65.007 65.007 66.847 -1.840 RESID 75 (V): CB 29.350 29.350 31.510 -2.160 RESID 75 (V): H 7.222 7.222 8.482 -1.260 RESID 76 (T): N 113.812 113.812 113.796 0.016 RESID 76 (T): HA 3.963 3.963 3.906 0.057 RESID 76 (T): CA 63.804 63.804 66.817 -3.013 RESID 76 (T): CB 65.567 65.567 68.544 -2.977 RESID 76 (T): H 8.107 8.107 7.584 0.523 RESID 77 (E): N 121.634 121.634 122.272 -0.638 RESID 77 (E): HA 4.033 4.033 4.114 -0.081 RESID 77 (E): CA 56.356 56.356 59.310 -2.954 RESID 77 (E): CB 27.032 27.032 29.307 -2.275 RESID 77 (E): H 7.737 7.737 7.416 0.321 RESID 78 (I): N 119.383 119.383 120.820 -1.437 RESID 78 (I): HA 3.611 3.611 3.491 0.120 RESID 78 (I): CA 63.089 63.089 66.032 -2.943 RESID 78 (I): CB 35.616 35.616 37.797 -2.181 RESID 78 (I): H 7.694 7.694 8.441 -0.747 RESID 79 (Q): N 116.015 116.015 116.489 -0.474 RESID 79 (Q): HA 3.928 3.928 4.063 -0.135 RESID 79 (Q): CA 56.668 56.668 58.480 -1.812 RESID 79 (Q): CB 26.407 26.407 28.122 -1.716 RESID 79 (Q): H 8.319 8.319 7.842 0.477 RESID 80 (E): N 116.824 116.824 117.822 -0.998 RESID 80 (E): HA 4.067 4.067 4.256 -0.189 RESID 80 (E): CA 55.591 55.591 58.274 -2.683 RESID 80 (E): CB 27.429 27.429 30.165 -2.736 RESID 80 (E): H 7.884 7.884 7.743 0.141 RESID 81 (K): N 118.113 118.113 117.736 0.377 RESID 81 (K): HA 4.194 4.194 4.268 -0.074 RESID 81 (K): CA 54.843 54.843 57.538 -2.695 RESID 81 (K): CB 32.776 32.776 32.983 -0.207 RESID 81 (K): H 7.396 7.396 8.056 -0.660 RESID 82 (W): N 119.572 119.572 123.322 -3.750 RESID 82 (W): HA 4.112 4.112 4.476 -0.364 RESID 82 (W): CA 55.919 55.919 57.909 -1.990 RESID 82 (W): CB 27.453 27.453 31.220 -3.767 RESID 82 (W): H 7.966 7.966 8.065 -0.099 RESID 83 (H): N 126.139 126.139 117.699 8.440 RESID 83 (H): HA 4.664 4.664 4.873 -0.209 RESID 83 (H): CA 51.655 51.655 53.760 -2.105 RESID 83 (H): CB 28.017 28.017 31.929 -3.912 RESID 83 (H): H 8.566 8.566 7.093 1.473 RESID 84 (D): N 125.751 125.751 121.224 4.527 RESID 84 (D): HA 4.999 4.999 4.588 0.411 RESID 84 (D): CA 52.619 52.619 54.785 -2.166 RESID 84 (D): CB 39.741 39.741 41.965 -2.224 RESID 84 (D): H 8.913 8.913 8.683 0.230 RESID 85 (S): N 116.332 116.332 113.220 3.112 RESID 85 (S): HA 4.924 4.924 4.738 0.186 RESID 85 (S): CA 53.657 53.657 56.852 -3.195 RESID 85 (S): CB 64.982 64.982 64.959 0.023 RESID 85 (S): H 9.621 9.621 8.214 1.407 RESID 86 (R): N 118.680 118.680 122.042 -3.362 RESID 86 (R): HA 4.058 4.058 4.203 -0.145 RESID 86 (R): CA 55.847 55.847 58.614 -2.767 RESID 86 (R): CB 27.132 27.132 29.936 -2.804 RESID 86 (R): H 8.695 8.695 8.914 -0.219 RESID 87 (R): N 117.323 117.323 117.541 -0.218 RESID 87 (R): HA 4.276 4.276 4.443 -0.167 RESID 87 (R): CA 53.989 53.989 55.702 -1.713 RESID 87 (R): CB 29.582 29.582 32.145 -2.563 RESID 87 (R): H 7.710 7.710 8.177 -0.467 RESID 88 (W): N 115.976 115.976 119.568 -3.592 RESID 88 (W): HA 5.877 5.877 5.330 0.547 RESID 88 (W): CA 52.411 52.411 56.424 -4.013 RESID 88 (W): CB 32.110 32.110 32.406 -0.296 RESID 88 (W): H 7.374 7.374 7.755 -0.381 RESID 89 (Q): N 118.426 118.426 120.785 -2.359 RESID 89 (Q): HA 5.527 5.527 4.992 0.535 RESID 89 (Q): CA 52.665 52.665 55.419 -2.753 RESID 89 (Q): CB 29.926 29.926 32.084 -2.158 RESID 89 (Q): H 8.803 8.803 8.462 0.341 RESID 90 (L): N 127.680 127.680 124.842 2.838 RESID 90 (L): HA 5.229 5.229 5.008 0.221 RESID 90 (L): CA 50.846 50.846 55.029 -4.183 RESID 90 (L): CB 39.965 39.965 42.971 -3.006 RESID 90 (L): H 8.518 8.518 8.764 -0.246 RESID 91 (S): N 121.513 121.513 113.409 8.104 RESID 91 (S): HA 4.639 4.639 4.660 -0.021 RESID 91 (S): CA 54.241 54.241 56.913 -2.672 RESID 91 (S): CB 63.274 63.274 65.786 -2.512 RESID 91 (S): H 8.979 8.979 8.618 0.361 RESID 92 (V): N 120.290 120.290 120.394 -0.104 RESID 92 (V): HA 4.116 4.116 4.374 -0.258 RESID 92 (V): CA 59.889 59.889 59.812 0.077 RESID 92 (V): CB 30.225 30.225 35.409 -5.184 RESID 92 (V): H 8.277 8.277 8.290 -0.013 RESID 93 (A): N 130.076 130.076 129.253 0.823 RESID 93 (A): HA 4.179 4.179 4.457 -0.278 RESID 93 (A): CA 50.193 50.193 52.886 -2.693 RESID 93 (A): CB 16.620 16.620 19.291 -2.671 RESID 93 (A): H 8.521 8.521 8.420 0.101 RESID 94 (T): N 113.705 113.705 112.262 1.443 RESID 94 (T): HA 4.190 4.190 4.483 -0.293 RESID 94 (T): CA 65.409 65.409 63.104 2.305 RESID 94 (T): CB 67.702 67.702 69.978 -2.276 RESID 94 (T): H 8.099 8.099 8.465 -0.366 N HA C CA CB H RESID 4 (S): -1.624 -0.379 ----- -1.466 -4.831 0.222 RESID 5 (G): 2.867 ----- ----- -3.028 ----- -0.516 RESID 6 (A): 1.438 -0.250 ----- -2.111 -1.227 0.040 RESID 7 (T): 0.971 -0.260 ----- -1.689 -2.662 0.608 RESID 8 (S): 1.884 0.045 ----- -4.037 -2.205 -0.341 RESID 9 (V): 1.675 -0.256 ----- -2.841 -3.157 -0.134 RESID 10 (D): -0.309 -0.374 ----- -2.437 -0.897 0.003 RESID 11 (Q): -2.360 -0.304 ----- -2.310 -2.733 0.070 RESID 12 (R): 1.132 -0.216 ----- 2.998 -2.538 -0.675 RESID 13 (S): 7.716 -0.399 ----- -0.932 -5.016 0.732 RESID 14 (L): -7.370 -0.128 ----- -3.782 -1.787 -0.517 RESID 15 (I): 7.689 -0.498 ----- -1.433 -1.279 0.168 RESID 16 (N): -0.226 0.303 ----- ----- -1.663 0.061 RESID 17 (S): 4.980 -0.212 ----- -1.755 -3.099 0.265 RESID 18 (N): 1.814 -0.228 ----- ----- -2.980 0.598 RESID 19 (V): -2.915 -0.436 ----- -1.050 -4.744 0.056 RESID 20 (G): -2.549 ----- ----- -3.343 ----- 0.371 RESID 21 (F): -0.475 -0.320 ----- -3.077 -2.384 -0.386 RESID 22 (V): -1.472 -0.324 ----- -2.326 -2.122 0.033 RESID 23 (T): 3.356 0.326 ----- -3.786 -2.540 -0.093 RESID 24 (M): 3.363 0.042 ----- -3.496 -4.218 0.469 RESID 25 (I): -2.495 0.102 ----- -3.087 -2.968 0.351 RESID 26 (L): 3.008 0.429 ----- -3.876 -2.666 -0.113 RESID 27 (Q): 2.044 -0.058 ----- ----- -1.633 1.014 RESID 28 (C): 1.196 0.086 ----- -3.138 -0.517 -0.149 RESID 29 (S): 4.769 -0.395 ----- -0.758 -2.401 0.445 RESID 30 (I): 2.433 -0.141 ----- -1.785 -2.078 0.212 RESID 31 (E): -3.562 -0.680 ----- -2.698 -3.122 -0.491 RESID 32 (M): 0.670 -0.244 ----- -1.659 -0.340 0.082 RESID 33 (P): ----- -0.095 ----- -1.780 -2.037 ----- RESID 34 (N): -7.904 -0.181 ----- -2.088 -1.953 -0.747 RESID 35 (I): 1.882 -0.130 ----- -1.363 -2.309 0.258 RESID 36 (S): 3.273 -0.077 ----- -2.224 -3.217 0.689 RESID 37 (Y): 0.065 -0.000 ----- -3.647 -1.707 -0.168 RESID 38 (A): -1.078 0.042 ----- -2.925 -1.342 -0.623 RESID 39 (W): -3.181 0.006 ----- -3.070 -1.560 -0.527 RESID 40 (K): -1.095 -0.007 ----- -3.154 -2.105 -0.371 RESID 41 (E): -0.114 -0.025 ----- -3.159 -3.048 -0.800 RESID 42 (L): -2.165 -0.176 ----- -1.900 -1.846 -0.425 RESID 43 (K): -2.581 -0.026 ----- -3.961 -2.226 0.108 RESID 44 (E): 3.157 -0.209 ----- -1.768 -2.769 0.037 RESID 45 (Q): -1.482 -0.216 ----- 1.674 -2.909 0.029 RESID 46 (L): -3.008 -0.143 ----- -2.405 -3.547 0.749 RESID 47 (G): 2.228 ----- ----- -2.760 ----- -0.090 RESID 48 (E): -2.730 -0.264 ----- -2.291 -2.374 -0.493 RESID 49 (E): -2.484 0.105 ----- -2.460 -2.479 0.109 RESID 50 (I): 0.034 0.239 ----- -4.330 -2.617 0.294 RESID 51 (D): -0.694 -0.140 ----- -2.779 -2.494 -0.745 RESID 52 (S): -0.463 -0.105 ----- -2.350 -2.404 0.070 RESID 53 (K): -0.093 -0.085 ----- -2.548 -1.692 -0.377 RESID 54 (V): -2.422 0.333 ----- -2.273 -2.120 -0.617 RESID 55 (K): 0.874 0.297 ----- -3.593 0.192 0.509 RESID 56 (G): 0.503 ----- ----- -0.377 ----- 0.052 RESID 57 (M): -8.957 0.436 ----- -2.509 -2.496 0.148 RESID 58 (V): 3.569 -0.139 ----- -3.282 -0.454 -0.000 RESID 59 (F): -3.577 0.542 ----- -2.958 -1.669 -0.226 RESID 60 (L): -5.437 0.034 ----- -3.553 -2.308 -0.077 RESID 61 (K): 2.966 -0.288 ----- -0.676 -2.989 0.085 RESID 62 (G): 4.641 ----- ----- -2.177 ----- 0.208 RESID 63 (K): -3.051 ----- ----- ----- ----- -0.279 RESID 64 (L): ----- -0.225 ----- -2.165 -3.458 ----- RESID 65 (G): 0.959 ----- ----- -2.611 ----- 0.021 RESID 66 (V): -6.494 0.602 ----- -3.381 -1.615 0.517 RESID 67 (C): -0.382 0.228 ----- -2.509 -3.116 0.136 RESID 68 (F): 0.709 -0.256 ----- -2.555 -3.522 -0.342 RESID 69 (D): -1.166 0.322 ----- -3.957 -1.633 0.467 RESID 70 (V): -2.126 0.313 ----- -2.759 -3.310 -0.153 RESID 71 (P): ----- 0.722 ----- -1.931 -2.085 ----- RESID 72 (T): 2.031 -0.268 ----- -3.558 -2.442 -0.187 RESID 73 (A): 0.446 -0.160 ----- -1.526 -1.692 0.223 RESID 74 (S): 0.155 -0.105 ----- -1.435 -2.284 0.237 RESID 75 (V): -3.284 -0.385 ----- -1.840 -2.160 -1.260 RESID 76 (T): 0.016 0.057 ----- -3.013 -2.977 0.523 RESID 77 (E): -0.638 -0.081 ----- -2.954 -2.275 0.321 RESID 78 (I): -1.437 0.120 ----- -2.943 -2.181 -0.747 RESID 79 (Q): -0.474 -0.135 ----- -1.812 -1.716 0.477 RESID 80 (E): -0.998 -0.189 ----- -2.683 -2.736 0.141 RESID 81 (K): 0.377 -0.074 ----- -2.695 -0.207 -0.660 RESID 82 (W): -3.750 -0.364 ----- -1.990 -3.767 -0.099 RESID 83 (H): 8.440 -0.209 ----- -2.105 -3.912 1.473 RESID 84 (D): 4.527 0.411 ----- -2.166 -2.224 0.230 RESID 85 (S): 3.112 0.186 ----- -3.195 0.023 1.407 RESID 86 (R): -3.362 -0.145 ----- -2.767 -2.804 -0.219 RESID 87 (R): -0.218 -0.167 ----- -1.713 -2.563 -0.467 RESID 88 (W): -3.592 0.547 ----- -4.013 -0.296 -0.381 RESID 89 (Q): -2.359 0.535 ----- -2.753 -2.158 0.341 RESID 90 (L): 2.838 0.221 ----- -4.183 -3.006 -0.246 RESID 91 (S): 8.104 -0.021 ----- -2.672 -2.512 0.361 RESID 92 (V): -0.104 -0.258 ----- 0.077 -5.184 -0.013 RESID 93 (A): 0.823 -0.278 ----- -2.693 -2.671 0.101 RESID 94 (T): 1.443 -0.293 ----- 2.305 -2.276 -0.366 DATA CS_STAT_INFO N RMS: 3.264 ppm Count: 89 Average Difference: -0.045 +/- 3.283 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 85 Average Difference: 0.057 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.680 ppm Count: 88 Average Difference: 2.371 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 2.615 ppm Count: 85 Average Difference: 2.393 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 89 Average Difference: -0.002 +/- 0.474 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 121.547 2.075 RESID 3 (I): HA 4.115 4.115 4.368 -0.253 RESID 3 (I): CA 58.302 58.302 60.910 -2.608 RESID 3 (I): CB 36.212 36.212 40.007 -3.795 RESID 3 (I): H 8.271 8.271 7.415 0.856 RESID 4 (S): N 120.605 120.605 119.874 0.731 RESID 4 (S): HA 4.368 4.368 4.837 -0.469 RESID 4 (S): CA 55.796 55.796 57.758 -1.962 RESID 4 (S): CB 60.945 60.945 64.748 -3.803 RESID 4 (S): H 8.425 8.425 8.325 0.100 RESID 5 (G): N 111.455 111.455 109.654 1.801 RESID 5 (G): CA 42.781 42.781 44.519 -1.738 RESID 5 (G): H 8.406 8.406 8.479 -0.073 RESID 6 (A): N 123.660 123.660 121.479 2.181 RESID 6 (A): HA 4.319 4.319 4.669 -0.350 RESID 6 (A): CA 49.894 49.894 51.403 -1.509 RESID 6 (A): CB 16.928 16.928 19.962 -3.034 RESID 6 (A): H 8.103 8.103 8.633 -0.530 RESID 7 (T): N 113.014 113.014 111.474 1.540 RESID 7 (T): HA 4.309 4.309 4.385 -0.076 RESID 7 (T): CA 58.886 58.886 62.875 -3.989 RESID 7 (T): CB 67.461 67.461 68.373 -0.912 RESID 7 (T): H 8.108 8.108 8.156 -0.048 RESID 8 (S): N 118.032 118.032 116.362 1.670 RESID 8 (S): HA 4.434 4.434 4.631 -0.197 RESID 8 (S): CA 55.537 55.537 58.258 -2.721 RESID 8 (S): CB 61.305 61.305 65.660 -4.356 RESID 8 (S): H 8.222 8.222 7.765 0.457 RESID 9 (V): N 121.129 121.129 121.140 -0.011 RESID 9 (V): HA 4.022 4.022 4.411 -0.389 RESID 9 (V): CA 60.014 60.014 62.522 -2.508 RESID 9 (V): CB 30.139 30.139 32.329 -2.190 RESID 9 (V): H 8.098 8.098 8.263 -0.165 RESID 10 (D): N 123.102 123.102 122.267 0.835 RESID 10 (D): HA 4.503 4.503 4.839 -0.336 RESID 10 (D): CA 51.635 51.635 54.162 -2.527 RESID 10 (D): CB 38.671 38.671 40.814 -2.143 RESID 10 (D): H 8.242 8.242 8.076 0.166 RESID 11 (Q): N 121.449 121.449 120.180 1.269 RESID 11 (Q): HA 4.165 4.165 4.450 -0.285 RESID 11 (Q): CA 53.773 53.773 55.570 -1.797 RESID 11 (Q): CB 26.558 26.558 29.195 -2.637 RESID 11 (Q): H 8.247 8.247 8.101 0.146 RESID 12 (R): N 121.029 121.029 123.488 -2.459 RESID 12 (R): HA 4.227 4.227 4.507 -0.280 RESID 12 (R): CA 59.634 59.634 56.804 2.830 RESID 12 (R): CB 28.284 28.284 30.418 -2.134 RESID 12 (R): H 8.215 8.215 8.785 -0.570 RESID 13 (S): N 121.168 121.168 112.756 8.412 RESID 13 (S): HA 4.327 4.327 4.601 -0.274 RESID 13 (S): CA 56.317 56.317 57.502 -1.185 RESID 13 (S): CB 61.153 61.153 65.294 -4.141 RESID 13 (S): H 8.483 8.483 7.775 0.708 RESID 14 (L): N 115.731 115.731 123.386 -7.655 RESID 14 (L): HA 4.247 4.247 4.403 -0.156 RESID 14 (L): CA 52.873 52.873 55.990 -3.117 RESID 14 (L): CB 39.689 39.689 41.578 -1.889 RESID 14 (L): H 8.124 8.124 8.311 -0.187 RESID 15 (I): N 119.991 119.991 111.684 8.307 RESID 15 (I): HA 3.997 3.997 4.532 -0.535 RESID 15 (I): CA 58.840 58.840 60.217 -1.377 RESID 15 (I): CB 36.205 36.205 38.192 -1.987 RESID 15 (I): H 7.859 7.859 7.526 0.333 RESID 16 (N): N 120.780 120.780 122.672 -1.892 RESID 16 (N): HA 4.713 4.713 4.467 0.246 RESID 16 (N): CB 36.453 36.453 38.154 -1.701 RESID 16 (N): H 8.014 8.014 8.230 -0.216 RESID 17 (S): N 115.640 115.640 111.214 4.426 RESID 17 (S): HA 4.300 4.300 4.505 -0.205 RESID 17 (S): CA 56.001 56.001 57.972 -1.971 RESID 17 (S): CB 60.894 60.894 64.330 -3.436 RESID 17 (S): H 8.121 8.121 7.733 0.388 RESID 18 (N): N 121.876 121.876 120.870 1.006 RESID 18 (N): HA 4.731 4.731 4.944 -0.213 RESID 18 (N): CB 36.293 36.293 40.129 -3.836 RESID 18 (N): H 8.376 8.376 8.039 0.337 RESID 19 (V): N 120.480 120.480 120.370 0.110 RESID 19 (V): HA 4.029 4.029 4.374 -0.345 RESID 19 (V): CA 60.348 60.348 61.441 -1.093 RESID 19 (V): CB 29.903 29.903 32.089 -2.186 RESID 19 (V): H 8.022 8.022 7.964 0.058 RESID 20 (G): N 112.265 112.265 115.023 -2.758 RESID 20 (G): CA 42.698 42.698 45.114 -2.417 RESID 20 (G): H 8.567 8.567 7.936 0.631 RESID 21 (F): N 119.701 119.701 118.725 0.976 RESID 21 (F): HA 5.133 5.133 5.582 -0.449 RESID 21 (F): CA 54.358 54.358 57.337 -2.979 RESID 21 (F): CB 40.894 40.894 43.824 -2.930 RESID 21 (F): H 7.917 7.917 8.226 -0.309 RESID 22 (V): N 120.733 120.733 119.511 1.222 RESID 22 (V): HA 4.261 4.261 4.424 -0.163 RESID 22 (V): CA 57.972 57.972 60.595 -2.623 RESID 22 (V): CB 33.078 33.078 36.810 -3.732 RESID 22 (V): H 9.221 9.221 9.119 0.102 RESID 23 (T): N 123.388 123.388 121.922 1.466 RESID 23 (T): HA 4.967 4.967 4.665 0.302 RESID 23 (T): CA 59.731 59.731 63.384 -3.653 RESID 23 (T): CB 66.715 66.715 69.173 -2.458 RESID 23 (T): H 8.403 8.403 8.288 0.115 RESID 24 (M): N 125.957 125.957 123.094 2.863 RESID 24 (M): HA 4.702 4.702 5.013 -0.311 RESID 24 (M): CA 51.056 51.056 54.125 -3.069 RESID 24 (M): CB 32.115 32.115 35.169 -3.054 RESID 24 (M): H 9.289 9.289 8.735 0.554 RESID 25 (I): N 117.652 117.652 119.934 -2.282 RESID 25 (I): HA 4.399 4.399 4.329 0.070 RESID 25 (I): CA 56.759 56.759 59.367 -2.608 RESID 25 (I): CB 37.870 37.870 38.613 -0.743 RESID 25 (I): H 8.572 8.572 8.538 0.034 RESID 26 (L): N 130.281 130.281 126.986 3.295 RESID 26 (L): HA 5.214 5.214 4.726 0.488 RESID 26 (L): CA 50.111 50.111 52.877 -2.766 RESID 26 (L): CB 41.363 41.363 45.177 -3.814 RESID 26 (L): H 8.901 8.901 8.649 0.252 RESID 27 (Q): N 125.400 125.400 122.814 2.586 RESID 27 (Q): HA 4.773 4.773 5.042 -0.269 RESID 27 (Q): CB 29.511 29.511 33.266 -3.755 RESID 27 (Q): H 9.330 9.330 8.202 1.128 RESID 28 (C): N 124.065 124.065 121.017 3.048 RESID 28 (C): HA 5.123 5.123 5.049 0.074 RESID 28 (C): CA 53.035 53.035 55.395 -2.361 RESID 28 (C): CB 29.179 29.179 30.020 -0.841 RESID 28 (C): H 8.585 8.585 8.364 0.221 RESID 29 (S): N 121.076 121.076 116.773 4.303 RESID 29 (S): HA 4.160 4.160 4.306 -0.146 RESID 29 (S): CA 57.073 57.073 60.090 -3.018 RESID 29 (S): CB 60.725 60.725 63.343 -2.618 RESID 29 (S): H 8.519 8.519 8.226 0.293 RESID 30 (I): N 117.987 117.987 114.444 3.543 RESID 30 (I): HA 4.308 4.308 4.407 -0.099 RESID 30 (I): CA 56.581 56.581 58.646 -2.065 RESID 30 (I): CB 39.391 39.391 41.167 -1.776 RESID 30 (I): H 7.343 7.343 6.911 0.432 RESID 31 (E): N 119.585 119.585 120.775 -1.190 RESID 31 (E): HA 3.678 3.678 4.681 -1.003 RESID 31 (E): CA 54.224 54.224 56.570 -2.346 RESID 31 (E): CB 27.361 27.361 30.105 -2.744 RESID 31 (E): H 7.901 7.901 8.386 -0.485 RESID 32 (M): N 126.504 126.504 125.453 1.051 RESID 32 (M): HA 4.297 4.297 4.276 0.021 RESID 32 (M): CA 50.919 50.919 53.087 -2.168 RESID 32 (M): CB 32.696 32.696 32.176 0.520 RESID 32 (M): H 8.406 8.406 7.884 0.522 RESID 33 (P): HA 4.191 4.191 4.319 -0.128 RESID 33 (P): CA 61.767 61.767 64.143 -2.376 RESID 33 (P): CB 30.026 30.026 31.958 -1.932 RESID 34 (N): N 107.313 107.313 115.231 -7.918 RESID 34 (N): HA 4.816 4.816 5.113 -0.297 RESID 34 (N): CA 49.972 49.972 51.990 -2.018 RESID 34 (N): CB 38.137 38.137 41.040 -2.903 RESID 34 (N): H 7.077 7.077 8.113 -1.036 RESID 35 (I): N 122.015 122.015 124.627 -2.612 RESID 35 (I): HA 3.943 3.943 3.538 0.405 RESID 35 (I): CA 61.775 61.775 63.788 -2.013 RESID 35 (I): CB 36.390 36.390 38.309 -1.919 RESID 35 (I): H 9.109 9.109 9.198 -0.089 RESID 36 (S): N 119.851 119.851 116.150 3.701 RESID 36 (S): HA 4.366 4.366 4.457 -0.091 RESID 36 (S): CA 59.274 59.274 61.412 -2.138 RESID 36 (S): CB 59.818 59.818 62.480 -2.662 RESID 36 (S): H 8.936 8.936 8.481 0.455 RESID 37 (Y): N 122.338 122.338 121.432 0.906 RESID 37 (Y): HA 4.203 4.203 4.173 0.030 RESID 37 (Y): CA 59.185 59.185 62.530 -3.345 RESID 37 (Y): CB 36.393 36.393 38.353 -1.960 RESID 37 (Y): H 7.808 7.808 8.274 -0.466 RESID 38 (A): N 120.761 120.761 121.772 -1.011 RESID 38 (A): HA 3.871 3.871 3.830 0.041 RESID 38 (A): CA 51.797 51.797 54.935 -3.138 RESID 38 (A): CB 16.656 16.656 17.748 -1.092 RESID 38 (A): H 7.364 7.364 7.939 -0.575 RESID 39 (W): N 115.813 115.813 118.535 -2.722 RESID 39 (W): HA 4.076 4.076 4.086 -0.010 RESID 39 (W): CA 57.730 57.730 60.501 -2.771 RESID 39 (W): CB 27.712 27.712 29.155 -1.443 RESID 39 (W): H 7.134 7.134 7.988 -0.854 RESID 40 (K): N 117.209 117.209 118.282 -1.073 RESID 40 (K): HA 3.849 3.849 3.867 -0.018 RESID 40 (K): CA 56.984 56.984 60.594 -3.611 RESID 40 (K): CB 29.989 29.989 32.165 -2.176 RESID 40 (K): H 8.091 8.091 8.430 -0.339 RESID 41 (E): N 119.521 119.521 119.774 -0.253 RESID 41 (E): HA 3.954 3.954 3.914 0.040 RESID 41 (E): CA 55.902 55.902 59.229 -3.327 RESID 41 (E): CB 25.922 25.922 28.823 -2.901 RESID 41 (E): H 6.674 6.674 7.603 -0.929 RESID 42 (L): N 117.269 117.269 120.180 -2.911 RESID 42 (L): HA 3.887 3.887 4.236 -0.349 RESID 42 (L): CA 55.840 55.840 57.774 -1.934 RESID 42 (L): CB 39.838 39.838 41.153 -1.315 RESID 42 (L): H 7.866 7.866 8.541 -0.675 RESID 43 (K): N 117.633 117.633 119.818 -2.185 RESID 43 (K): HA 3.969 3.969 4.253 -0.284 RESID 43 (K): CA 56.007 56.007 59.616 -3.609 RESID 43 (K): CB 30.092 30.092 32.181 -2.089 RESID 43 (K): H 8.458 8.458 8.264 0.194 RESID 44 (E): N 120.906 120.906 117.056 3.850 RESID 44 (E): HA 3.843 3.843 4.067 -0.224 RESID 44 (E): CA 56.955 56.955 58.591 -1.636 RESID 44 (E): CB 26.855 26.855 29.605 -2.750 RESID 44 (E): H 8.013 8.013 7.979 0.034 RESID 45 (Q): N 113.584 113.584 117.476 -3.892 RESID 45 (Q): HA 4.138 4.138 4.307 -0.169 RESID 45 (Q): CA 58.177 58.177 56.704 1.473 RESID 45 (Q): CB 27.536 27.536 29.858 -2.322 RESID 45 (Q): H 7.665 7.665 7.539 0.126 RESID 46 (L): N 114.594 114.594 117.930 -3.336 RESID 46 (L): HA 4.470 4.470 4.207 0.263 RESID 46 (L): CA 51.929 51.929 54.899 -2.970 RESID 46 (L): CB 39.636 39.636 42.221 -2.586 RESID 46 (L): H 8.652 8.652 8.236 0.416 RESID 47 (G): N 110.084 110.084 106.677 3.407 RESID 47 (G): CA 41.839 41.839 44.312 -2.474 RESID 47 (G): H 7.642 7.642 7.439 0.203 RESID 48 (E): N 118.535 118.535 119.800 -1.265 RESID 48 (E): HA 3.712 3.712 4.160 -0.448 RESID 48 (E): CA 56.422 56.422 57.867 -1.445 RESID 48 (E): CB 27.465 27.465 29.845 -2.380 RESID 48 (E): H 8.348 8.348 8.748 -0.400 RESID 49 (E): N 114.460 114.460 117.975 -3.515 RESID 49 (E): HA 4.373 4.373 4.462 -0.089 RESID 49 (E): CA 54.413 54.413 55.531 -1.118 RESID 49 (E): CB 25.961 25.961 28.954 -2.993 RESID 49 (E): H 8.498 8.498 8.314 0.184 RESID 50 (I): N 121.524 121.524 120.550 0.974 RESID 50 (I): HA 4.102 4.102 4.182 -0.080 RESID 50 (I): CA 57.703 57.703 61.117 -3.414 RESID 50 (I): CB 35.737 35.737 39.804 -4.067 RESID 50 (I): H 7.617 7.617 7.794 -0.177 RESID 51 (D): N 119.881 119.881 122.163 -2.282 RESID 51 (D): HA 4.300 4.300 4.326 -0.026 RESID 51 (D): CA 53.532 53.532 57.521 -3.989 RESID 51 (D): CB 37.198 37.198 39.155 -1.957 RESID 51 (D): H 7.926 7.926 8.604 -0.678 RESID 52 (S): N 113.164 113.164 113.952 -0.788 RESID 52 (S): HA 4.403 4.403 4.222 0.181 RESID 52 (S): CA 56.968 56.968 60.390 -3.422 RESID 52 (S): CB 61.183 61.183 62.948 -1.765 RESID 52 (S): H 7.888 7.888 8.224 -0.336 RESID 53 (K): N 120.411 120.411 118.313 2.098 RESID 53 (K): HA 4.454 4.454 4.225 0.229 RESID 53 (K): CA 53.813 53.813 57.176 -3.363 RESID 53 (K): CB 32.359 32.359 32.869 -0.510 RESID 53 (K): H 7.714 7.714 7.661 0.053 RESID 54 (V): N 116.701 116.701 118.836 -2.135 RESID 54 (V): HA 4.467 4.467 4.091 0.376 RESID 54 (V): CA 59.565 59.565 62.287 -2.722 RESID 54 (V): CB 30.833 30.833 32.900 -2.067 RESID 54 (V): H 7.041 7.041 7.545 -0.504 RESID 55 (K): N 125.891 125.891 122.455 3.436 RESID 55 (K): HA 4.748 4.748 4.411 0.337 RESID 55 (K): CA 51.602 51.602 56.234 -4.632 RESID 55 (K): CB 33.288 33.288 33.181 0.107 RESID 55 (K): H 9.138 9.138 8.599 0.539 RESID 56 (G): N 109.312 109.312 107.975 1.337 RESID 56 (G): CA 44.716 44.716 44.630 0.086 RESID 56 (G): H 8.489 8.489 8.147 0.342 RESID 57 (M): N 118.391 118.391 122.529 -4.138 RESID 57 (M): HA 4.930 4.930 4.573 0.357 RESID 57 (M): CA 53.906 53.906 57.038 -3.132 RESID 57 (M): CB 30.841 30.841 33.199 -2.358 RESID 57 (M): H 8.039 8.039 8.093 -0.054 RESID 58 (V): N 124.257 124.257 118.938 5.319 RESID 58 (V): HA 4.449 4.449 4.633 -0.184 RESID 58 (V): CA 57.050 57.050 59.095 -2.045 RESID 58 (V): CB 33.856 33.856 34.374 -0.518 RESID 58 (V): H 8.780 8.780 8.713 0.067 RESID 59 (F): N 120.512 120.512 119.528 0.984 RESID 59 (F): HA 4.975 4.975 4.521 0.454 RESID 59 (F): CA 56.564 56.564 59.305 -2.741 RESID 59 (F): CB 37.690 37.690 39.808 -2.118 RESID 59 (F): H 8.432 8.432 8.400 0.032 RESID 60 (L): N 120.934 120.934 121.511 -0.577 RESID 60 (L): HA 4.376 4.376 4.683 -0.307 RESID 60 (L): CA 51.227 51.227 53.778 -2.551 RESID 60 (L): CB 40.525 40.525 43.361 -2.836 RESID 60 (L): H 8.291 8.291 8.341 -0.050 RESID 61 (K): N 122.117 122.117 122.036 0.081 RESID 61 (K): HA 3.981 3.981 4.083 -0.102 RESID 61 (K): CA 55.543 55.543 58.305 -2.762 RESID 61 (K): CB 29.642 29.642 31.814 -2.172 RESID 61 (K): H 8.371 8.371 8.917 -0.546 RESID 62 (G): N 114.590 114.590 106.466 8.124 RESID 62 (G): CA 42.972 42.972 44.327 -1.355 RESID 62 (G): H 8.870 8.870 8.121 0.749 RESID 63 (K): N 111.406 111.406 117.721 -6.315 RESID 63 (K): H 8.129 8.129 7.929 0.200 RESID 64 (L): HA 4.466 4.466 4.882 -0.416 RESID 64 (L): CA 52.271 52.271 53.962 -1.690 RESID 64 (L): CB 38.456 38.456 42.662 -4.206 RESID 65 (G): N 105.164 105.164 105.567 -0.403 RESID 65 (G): CA 42.592 42.592 45.424 -2.832 RESID 65 (G): H 7.375 7.375 7.504 -0.129 RESID 66 (V): N 111.490 111.490 113.340 -1.850 RESID 66 (V): HA 5.391 5.391 5.017 0.374 RESID 66 (V): CA 56.267 56.267 58.964 -2.697 RESID 66 (V): CB 34.051 34.051 35.446 -1.395 RESID 66 (V): H 9.127 9.127 8.358 0.769 RESID 67 (C): N 116.847 116.847 115.641 1.206 RESID 67 (C): HA 5.494 5.494 5.506 -0.012 RESID 67 (C): CA 52.870 52.870 55.910 -3.040 RESID 67 (C): CB 28.485 28.485 31.916 -3.432 RESID 67 (C): H 8.914 8.914 8.656 0.258 RESID 68 (F): N 116.013 116.013 115.192 0.821 RESID 68 (F): HA 4.640 4.640 4.837 -0.197 RESID 68 (F): CA 53.636 53.636 56.519 -2.883 RESID 68 (F): CB 36.964 36.964 40.889 -3.925 RESID 68 (F): H 8.118 8.118 8.267 -0.149 RESID 69 (D): N 119.562 119.562 121.241 -1.679 RESID 69 (D): HA 5.737 5.737 5.684 0.053 RESID 69 (D): CA 50.163 50.163 54.770 -4.607 RESID 69 (D): CB 40.589 40.589 42.669 -2.079 RESID 69 (D): H 8.999 8.999 8.565 0.434 RESID 70 (V): N 114.283 114.283 115.485 -1.202 RESID 70 (V): HA 5.334 5.334 5.057 0.277 RESID 70 (V): CA 54.964 54.964 57.874 -2.910 RESID 70 (V): CB 31.536 31.536 35.117 -3.581 RESID 70 (V): H 8.913 8.913 9.035 -0.122 RESID 71 (P): HA 4.227 4.227 3.333 0.894 RESID 71 (P): CA 59.838 59.838 61.645 -1.807 RESID 71 (P): CB 29.473 29.473 31.386 -1.913 RESID 72 (T): N 121.039 121.039 121.319 -0.280 RESID 72 (T): HA 3.597 3.597 3.827 -0.230 RESID 72 (T): CA 63.671 63.671 66.510 -2.839 RESID 72 (T): CB 65.826 65.826 68.126 -2.300 RESID 72 (T): H 8.235 8.235 8.271 -0.036 RESID 73 (A): N 120.196 120.196 123.266 -3.070 RESID 73 (A): HA 4.143 4.143 4.088 0.055 RESID 73 (A): CA 51.471 51.471 54.066 -2.595 RESID 73 (A): CB 16.095 16.095 18.106 -2.011 RESID 73 (A): H 8.466 8.466 8.460 0.006 RESID 74 (S): N 112.214 112.214 111.698 0.516 RESID 74 (S): HA 4.552 4.552 4.643 -0.091 RESID 74 (S): CA 57.492 57.492 58.792 -1.300 RESID 74 (S): CB 62.101 62.101 64.100 -1.999 RESID 74 (S): H 8.019 8.019 7.761 0.258 RESID 75 (V): N 121.652 121.652 122.882 -1.230 RESID 75 (V): HA 3.255 3.255 3.687 -0.432 RESID 75 (V): CA 65.007 65.007 66.776 -1.769 RESID 75 (V): CB 29.350 29.350 31.620 -2.270 RESID 75 (V): H 7.222 7.222 7.336 -0.114 RESID 76 (T): N 113.812 113.812 114.331 -0.519 RESID 76 (T): HA 3.963 3.963 3.950 0.013 RESID 76 (T): CA 63.804 63.804 67.433 -3.628 RESID 76 (T): CB 65.567 65.567 68.150 -2.583 RESID 76 (T): H 8.107 8.107 8.324 -0.217 RESID 77 (E): N 121.634 121.634 122.397 -0.763 RESID 77 (E): HA 4.033 4.033 4.007 0.026 RESID 77 (E): CA 56.356 56.356 59.341 -2.985 RESID 77 (E): CB 27.032 27.032 29.406 -2.374 RESID 77 (E): H 7.737 7.737 8.162 -0.425 RESID 78 (I): N 119.383 119.383 120.070 -0.687 RESID 78 (I): HA 3.611 3.611 3.622 -0.011 RESID 78 (I): CA 63.089 63.089 65.182 -2.093 RESID 78 (I): CB 35.616 35.616 37.921 -2.305 RESID 78 (I): H 7.694 7.694 7.678 0.016 RESID 79 (Q): N 116.015 116.015 117.553 -1.538 RESID 79 (Q): HA 3.928 3.928 4.050 -0.122 RESID 79 (Q): CA 56.668 56.668 58.583 -1.915 RESID 79 (Q): CB 26.407 26.407 28.598 -2.191 RESID 79 (Q): H 8.319 8.319 7.744 0.575 RESID 80 (E): N 116.824 116.824 116.424 0.400 RESID 80 (E): HA 4.067 4.067 4.185 -0.118 RESID 80 (E): CA 55.591 55.591 58.221 -2.630 RESID 80 (E): CB 27.429 27.429 29.862 -2.433 RESID 80 (E): H 7.884 7.884 7.737 0.147 RESID 81 (K): N 118.113 118.113 116.918 1.195 RESID 81 (K): HA 4.194 4.194 4.393 -0.199 RESID 81 (K): CA 54.843 54.843 55.872 -1.029 RESID 81 (K): CB 32.776 32.776 33.761 -0.986 RESID 81 (K): H 7.396 7.396 7.821 -0.425 RESID 82 (W): N 119.572 119.572 122.108 -2.536 RESID 82 (W): HA 4.112 4.112 4.294 -0.182 RESID 82 (W): CA 55.919 55.919 58.430 -2.511 RESID 82 (W): CB 27.453 27.453 30.165 -2.712 RESID 82 (W): H 7.966 7.966 7.849 0.117 RESID 83 (H): N 126.139 126.139 118.965 7.174 RESID 83 (H): HA 4.664 4.664 4.712 -0.048 RESID 83 (H): CA 51.655 51.655 54.148 -2.493 RESID 83 (H): CB 28.017 28.017 33.358 -5.341 RESID 83 (H): H 8.566 8.566 7.057 1.509 RESID 84 (D): N 125.751 125.751 124.875 0.876 RESID 84 (D): HA 4.999 4.999 4.903 0.096 RESID 84 (D): CA 52.619 52.619 55.879 -3.260 RESID 84 (D): CB 39.741 39.741 41.546 -1.805 RESID 84 (D): H 8.913 8.913 8.718 0.195 RESID 85 (S): N 116.332 116.332 118.434 -2.102 RESID 85 (S): HA 4.924 4.924 4.839 0.085 RESID 85 (S): CA 53.657 53.657 56.819 -3.162 RESID 85 (S): CB 64.982 64.982 65.109 -0.127 RESID 85 (S): H 9.621 9.621 8.300 1.321 RESID 86 (R): N 118.680 118.680 124.007 -5.327 RESID 86 (R): HA 4.058 4.058 4.164 -0.106 RESID 86 (R): CA 55.847 55.847 58.563 -2.716 RESID 86 (R): CB 27.132 27.132 30.251 -3.119 RESID 86 (R): H 8.695 8.695 8.844 -0.149 RESID 87 (R): N 117.323 117.323 117.421 -0.098 RESID 87 (R): HA 4.276 4.276 4.470 -0.194 RESID 87 (R): CA 53.989 53.989 55.912 -1.923 RESID 87 (R): CB 29.582 29.582 31.937 -2.355 RESID 87 (R): H 7.710 7.710 8.032 -0.322 RESID 88 (W): N 115.976 115.976 121.059 -5.083 RESID 88 (W): HA 5.877 5.877 5.435 0.442 RESID 88 (W): CA 52.411 52.411 56.582 -4.171 RESID 88 (W): CB 32.110 32.110 31.587 0.523 RESID 88 (W): H 7.374 7.374 8.660 -1.286 RESID 89 (Q): N 118.426 118.426 122.011 -3.585 RESID 89 (Q): HA 5.527 5.527 5.485 0.042 RESID 89 (Q): CA 52.665 52.665 55.098 -2.433 RESID 89 (Q): CB 29.926 29.926 31.635 -1.709 RESID 89 (Q): H 8.803 8.803 8.452 0.351 RESID 90 (L): N 127.680 127.680 122.935 4.745 RESID 90 (L): HA 5.229 5.229 4.744 0.485 RESID 90 (L): CA 50.846 50.846 53.541 -2.695 RESID 90 (L): CB 39.965 39.965 43.356 -3.391 RESID 90 (L): H 8.518 8.518 8.788 -0.270 RESID 91 (S): N 121.513 121.513 112.548 8.965 RESID 91 (S): HA 4.639 4.639 4.609 0.030 RESID 91 (S): CA 54.241 54.241 58.210 -3.969 RESID 91 (S): CB 63.274 63.274 65.637 -2.363 RESID 91 (S): H 8.979 8.979 8.105 0.874 RESID 92 (V): N 120.290 120.290 120.963 -0.673 RESID 92 (V): HA 4.116 4.116 4.124 -0.008 RESID 92 (V): CA 59.889 59.889 60.779 -0.890 RESID 92 (V): CB 30.225 30.225 35.927 -5.702 RESID 92 (V): H 8.277 8.277 8.570 -0.293 RESID 93 (A): N 130.076 130.076 129.297 0.779 RESID 93 (A): HA 4.179 4.179 4.283 -0.104 RESID 93 (A): CA 50.193 50.193 52.651 -2.458 RESID 93 (A): CB 16.620 16.620 18.607 -1.987 RESID 93 (A): H 8.521 8.521 8.653 -0.132 RESID 94 (T): N 113.705 113.705 120.116 -6.411 RESID 94 (T): HA 4.190 4.190 4.035 0.155 RESID 94 (T): CA 65.409 65.409 63.273 2.136 RESID 94 (T): CB 67.702 67.702 68.893 -1.191 RESID 94 (T): H 8.099 8.099 8.647 -0.548 N HA C CA CB H RESID 4 (S): 0.731 -0.469 ----- -1.962 -3.803 0.100 RESID 5 (G): 1.801 ----- ----- -1.738 ----- -0.073 RESID 6 (A): 2.181 -0.350 ----- -1.509 -3.034 -0.530 RESID 7 (T): 1.540 -0.076 ----- -3.989 -0.912 -0.048 RESID 8 (S): 1.670 -0.197 ----- -2.721 -4.356 0.457 RESID 9 (V): -0.011 -0.389 ----- -2.508 -2.190 -0.165 RESID 10 (D): 0.835 -0.336 ----- -2.527 -2.143 0.166 RESID 11 (Q): 1.269 -0.285 ----- -1.797 -2.637 0.146 RESID 12 (R): -2.459 -0.280 ----- 2.830 -2.134 -0.570 RESID 13 (S): 8.412 -0.274 ----- -1.185 -4.141 0.708 RESID 14 (L): -7.655 -0.156 ----- -3.117 -1.889 -0.187 RESID 15 (I): 8.307 -0.535 ----- -1.377 -1.987 0.333 RESID 16 (N): -1.892 0.246 ----- ----- -1.701 -0.216 RESID 17 (S): 4.426 -0.205 ----- -1.971 -3.436 0.388 RESID 18 (N): 1.006 -0.213 ----- ----- -3.836 0.337 RESID 19 (V): 0.110 -0.345 ----- -1.093 -2.186 0.058 RESID 20 (G): -2.758 ----- ----- -2.417 ----- 0.631 RESID 21 (F): 0.976 -0.449 ----- -2.979 -2.930 -0.309 RESID 22 (V): 1.222 -0.163 ----- -2.623 -3.732 0.102 RESID 23 (T): 1.466 0.302 ----- -3.653 -2.458 0.115 RESID 24 (M): 2.863 -0.311 ----- -3.069 -3.054 0.554 RESID 25 (I): -2.282 0.070 ----- -2.608 -0.743 0.034 RESID 26 (L): 3.295 0.488 ----- -2.766 -3.814 0.252 RESID 27 (Q): 2.586 -0.269 ----- ----- -3.755 1.128 RESID 28 (C): 3.048 0.074 ----- -2.361 -0.841 0.221 RESID 29 (S): 4.303 -0.146 ----- -3.018 -2.618 0.293 RESID 30 (I): 3.543 -0.099 ----- -2.065 -1.776 0.432 RESID 31 (E): -1.190 -1.003 ----- -2.346 -2.744 -0.485 RESID 32 (M): 1.051 0.021 ----- -2.168 0.520 0.522 RESID 33 (P): ----- -0.128 ----- -2.376 -1.932 ----- RESID 34 (N): -7.918 -0.297 ----- -2.018 -2.903 -1.036 RESID 35 (I): -2.612 0.405 ----- -2.013 -1.919 -0.089 RESID 36 (S): 3.701 -0.091 ----- -2.138 -2.662 0.455 RESID 37 (Y): 0.906 0.030 ----- -3.345 -1.960 -0.466 RESID 38 (A): -1.011 0.041 ----- -3.138 -1.092 -0.575 RESID 39 (W): -2.722 -0.010 ----- -2.771 -1.443 -0.854 RESID 40 (K): -1.073 -0.018 ----- -3.611 -2.176 -0.339 RESID 41 (E): -0.253 0.040 ----- -3.327 -2.901 -0.929 RESID 42 (L): -2.911 -0.349 ----- -1.934 -1.315 -0.675 RESID 43 (K): -2.185 -0.284 ----- -3.609 -2.089 0.194 RESID 44 (E): 3.850 -0.224 ----- -1.636 -2.750 0.034 RESID 45 (Q): -3.892 -0.169 ----- 1.473 -2.322 0.126 RESID 46 (L): -3.336 0.263 ----- -2.970 -2.586 0.416 RESID 47 (G): 3.407 ----- ----- -2.474 ----- 0.203 RESID 48 (E): -1.265 -0.448 ----- -1.445 -2.380 -0.400 RESID 49 (E): -3.515 -0.089 ----- -1.118 -2.993 0.184 RESID 50 (I): 0.974 -0.080 ----- -3.414 -4.067 -0.177 RESID 51 (D): -2.282 -0.026 ----- -3.989 -1.957 -0.678 RESID 52 (S): -0.788 0.181 ----- -3.422 -1.765 -0.336 RESID 53 (K): 2.098 0.229 ----- -3.363 -0.510 0.053 RESID 54 (V): -2.135 0.376 ----- -2.722 -2.067 -0.504 RESID 55 (K): 3.436 0.337 ----- -4.632 0.107 0.539 RESID 56 (G): 1.337 ----- ----- 0.086 ----- 0.342 RESID 57 (M): -4.138 0.357 ----- -3.132 -2.358 -0.054 RESID 58 (V): 5.319 -0.184 ----- -2.045 -0.518 0.067 RESID 59 (F): 0.984 0.454 ----- -2.741 -2.118 0.032 RESID 60 (L): -0.577 -0.307 ----- -2.551 -2.836 -0.050 RESID 61 (K): 0.081 -0.102 ----- -2.762 -2.172 -0.546 RESID 62 (G): 8.124 ----- ----- -1.355 ----- 0.749 RESID 63 (K): -6.315 ----- ----- ----- ----- 0.200 RESID 64 (L): ----- -0.416 ----- -1.690 -4.206 ----- RESID 65 (G): -0.403 ----- ----- -2.832 ----- -0.129 RESID 66 (V): -1.850 0.374 ----- -2.697 -1.395 0.769 RESID 67 (C): 1.206 -0.012 ----- -3.040 -3.432 0.258 RESID 68 (F): 0.821 -0.197 ----- -2.883 -3.925 -0.149 RESID 69 (D): -1.679 0.053 ----- -4.607 -2.079 0.434 RESID 70 (V): -1.202 0.277 ----- -2.910 -3.581 -0.122 RESID 71 (P): ----- 0.894 ----- -1.807 -1.913 ----- RESID 72 (T): -0.280 -0.230 ----- -2.839 -2.300 -0.036 RESID 73 (A): -3.070 0.055 ----- -2.595 -2.011 0.006 RESID 74 (S): 0.516 -0.091 ----- -1.300 -1.999 0.258 RESID 75 (V): -1.230 -0.432 ----- -1.769 -2.270 -0.114 RESID 76 (T): -0.519 0.013 ----- -3.628 -2.583 -0.217 RESID 77 (E): -0.763 0.026 ----- -2.985 -2.374 -0.425 RESID 78 (I): -0.687 -0.011 ----- -2.093 -2.305 0.016 RESID 79 (Q): -1.538 -0.122 ----- -1.915 -2.191 0.575 RESID 80 (E): 0.400 -0.118 ----- -2.630 -2.433 0.147 RESID 81 (K): 1.195 -0.199 ----- -1.029 -0.986 -0.425 RESID 82 (W): -2.536 -0.182 ----- -2.511 -2.712 0.117 RESID 83 (H): 7.174 -0.048 ----- -2.493 -5.341 1.509 RESID 84 (D): 0.876 0.096 ----- -3.260 -1.805 0.195 RESID 85 (S): -2.102 0.085 ----- -3.162 -0.127 1.321 RESID 86 (R): -5.327 -0.106 ----- -2.716 -3.119 -0.149 RESID 87 (R): -0.098 -0.194 ----- -1.923 -2.355 -0.322 RESID 88 (W): -5.083 0.442 ----- -4.171 0.523 -1.286 RESID 89 (Q): -3.585 0.042 ----- -2.433 -1.709 0.351 RESID 90 (L): 4.745 0.485 ----- -2.695 -3.391 -0.270 RESID 91 (S): 8.965 0.030 ----- -3.969 -2.363 0.874 RESID 92 (V): -0.673 -0.008 ----- -0.890 -5.702 -0.293 RESID 93 (A): 0.779 -0.104 ----- -2.458 -1.987 -0.132 RESID 94 (T): -6.411 0.155 ----- 2.136 -1.191 -0.548 DATA CS_STAT_INFO N RMS: 3.339 ppm Count: 89 Average Difference: -0.151 +/- 3.354 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 85 Average Difference: 0.060 +/- 0.284 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: 2.666 ppm Count: 88 Average Difference: 2.382 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 2.625 ppm Count: 85 Average Difference: 2.366 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 89 Average Difference: -0.038 +/- 0.489 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 120.110 3.512 RESID 3 (I): HA 4.115 4.115 4.573 -0.458 RESID 3 (I): CA 58.302 58.302 61.124 -2.822 RESID 3 (I): CB 36.212 36.212 36.682 -0.470 RESID 3 (I): H 8.271 8.271 8.485 -0.214 RESID 4 (S): N 120.605 120.605 119.150 1.455 RESID 4 (S): HA 4.368 4.368 4.668 -0.300 RESID 4 (S): CA 55.796 55.796 57.538 -1.742 RESID 4 (S): CB 60.945 60.945 65.497 -4.552 RESID 4 (S): H 8.425 8.425 8.070 0.355 RESID 5 (G): N 111.455 111.455 108.322 3.133 RESID 5 (G): CA 42.781 42.781 44.615 -1.834 RESID 5 (G): H 8.406 8.406 8.482 -0.076 RESID 6 (A): N 123.660 123.660 123.076 0.584 RESID 6 (A): HA 4.319 4.319 4.634 -0.315 RESID 6 (A): CA 49.894 49.894 52.023 -2.128 RESID 6 (A): CB 16.928 16.928 19.257 -2.329 RESID 6 (A): H 8.103 8.103 7.780 0.323 RESID 7 (T): N 113.014 113.014 112.038 0.976 RESID 7 (T): HA 4.309 4.309 4.454 -0.145 RESID 7 (T): CA 58.886 58.886 61.278 -2.392 RESID 7 (T): CB 67.461 67.461 70.872 -3.411 RESID 7 (T): H 8.108 8.108 7.409 0.699 RESID 8 (S): N 118.032 118.032 118.393 -0.361 RESID 8 (S): HA 4.434 4.434 4.742 -0.308 RESID 8 (S): CA 55.537 55.537 57.853 -2.317 RESID 8 (S): CB 61.305 61.305 65.235 -3.930 RESID 8 (S): H 8.222 8.222 8.344 -0.122 RESID 9 (V): N 121.129 121.129 121.431 -0.302 RESID 9 (V): HA 4.022 4.022 4.423 -0.401 RESID 9 (V): CA 60.014 60.014 63.623 -3.609 RESID 9 (V): CB 30.139 30.139 32.479 -2.340 RESID 9 (V): H 8.098 8.098 8.325 -0.227 RESID 10 (D): N 123.102 123.102 125.064 -1.962 RESID 10 (D): HA 4.503 4.503 4.931 -0.428 RESID 10 (D): CA 51.635 51.635 53.967 -2.332 RESID 10 (D): CB 38.671 38.671 42.044 -3.373 RESID 10 (D): H 8.242 8.242 8.270 -0.028 RESID 11 (Q): N 121.449 121.449 120.689 0.760 RESID 11 (Q): HA 4.165 4.165 4.823 -0.658 RESID 11 (Q): CA 53.773 53.773 55.125 -1.352 RESID 11 (Q): CB 26.558 26.558 31.638 -5.080 RESID 11 (Q): H 8.247 8.247 8.237 0.010 RESID 12 (R): N 121.029 121.029 119.179 1.850 RESID 12 (R): HA 4.227 4.227 4.637 -0.410 RESID 12 (R): CA 59.634 59.634 56.260 3.374 RESID 12 (R): CB 28.284 28.284 32.446 -4.162 RESID 12 (R): H 8.215 8.215 9.275 -1.060 RESID 13 (S): N 121.168 121.168 113.195 7.973 RESID 13 (S): HA 4.327 4.327 4.686 -0.359 RESID 13 (S): CA 56.317 56.317 57.372 -1.055 RESID 13 (S): CB 61.153 61.153 64.572 -3.419 RESID 13 (S): H 8.483 8.483 7.782 0.702 RESID 14 (L): N 115.731 115.731 121.872 -6.141 RESID 14 (L): HA 4.247 4.247 4.350 -0.103 RESID 14 (L): CA 52.873 52.873 56.367 -3.494 RESID 14 (L): CB 39.689 39.689 42.111 -2.422 RESID 14 (L): H 8.124 8.124 8.430 -0.306 RESID 15 (I): N 119.991 119.991 112.853 7.138 RESID 15 (I): HA 3.997 3.997 4.404 -0.407 RESID 15 (I): CA 58.840 58.840 60.275 -1.435 RESID 15 (I): CB 36.205 36.205 37.630 -1.425 RESID 15 (I): H 7.859 7.859 7.405 0.454 RESID 16 (N): N 120.780 120.780 123.809 -3.029 RESID 16 (N): HA 4.713 4.713 4.500 0.213 RESID 16 (N): CB 36.453 36.453 38.858 -2.405 RESID 16 (N): H 8.014 8.014 8.555 -0.541 RESID 17 (S): N 115.640 115.640 110.207 5.433 RESID 17 (S): HA 4.300 4.300 4.590 -0.290 RESID 17 (S): CA 56.001 56.001 57.718 -1.717 RESID 17 (S): CB 60.894 60.894 63.366 -2.472 RESID 17 (S): H 8.121 8.121 7.853 0.268 RESID 18 (N): N 121.876 121.876 122.379 -0.503 RESID 18 (N): HA 4.731 4.731 5.000 -0.269 RESID 18 (N): CB 36.293 36.293 39.317 -3.024 RESID 18 (N): H 8.376 8.376 8.569 -0.193 RESID 19 (V): N 120.480 120.480 119.690 0.790 RESID 19 (V): HA 4.029 4.029 4.456 -0.427 RESID 19 (V): CA 60.348 60.348 61.931 -1.583 RESID 19 (V): CB 29.903 29.903 33.073 -3.170 RESID 19 (V): H 8.022 8.022 7.818 0.204 RESID 20 (G): N 112.265 112.265 109.039 3.226 RESID 20 (G): CA 42.698 42.698 45.356 -2.658 RESID 20 (G): H 8.567 8.567 8.147 0.420 RESID 21 (F): N 119.701 119.701 125.171 -5.470 RESID 21 (F): HA 5.133 5.133 4.901 0.232 RESID 21 (F): CA 54.358 54.358 57.150 -2.792 RESID 21 (F): CB 40.894 40.894 40.531 0.363 RESID 21 (F): H 7.917 7.917 8.820 -0.903 RESID 22 (V): N 120.733 120.733 120.455 0.278 RESID 22 (V): HA 4.261 4.261 4.531 -0.270 RESID 22 (V): CA 57.972 57.972 60.051 -2.079 RESID 22 (V): CB 33.078 33.078 35.820 -2.742 RESID 22 (V): H 9.221 9.221 9.084 0.137 RESID 23 (T): N 123.388 123.388 122.646 0.742 RESID 23 (T): HA 4.967 4.967 4.698 0.269 RESID 23 (T): CA 59.731 59.731 63.612 -3.881 RESID 23 (T): CB 66.715 66.715 69.548 -2.833 RESID 23 (T): H 8.403 8.403 8.612 -0.209 RESID 24 (M): N 125.957 125.957 121.589 4.368 RESID 24 (M): HA 4.702 4.702 5.104 -0.402 RESID 24 (M): CA 51.056 51.056 54.090 -3.034 RESID 24 (M): CB 32.115 32.115 36.522 -4.407 RESID 24 (M): H 9.289 9.289 8.953 0.336 RESID 25 (I): N 117.652 117.652 118.464 -0.812 RESID 25 (I): HA 4.399 4.399 4.436 -0.037 RESID 25 (I): CA 56.759 56.759 59.118 -2.359 RESID 25 (I): CB 37.870 37.870 40.292 -2.422 RESID 25 (I): H 8.572 8.572 8.365 0.207 RESID 26 (L): N 130.281 130.281 125.206 5.075 RESID 26 (L): HA 5.214 5.214 4.696 0.518 RESID 26 (L): CA 50.111 50.111 52.910 -2.799 RESID 26 (L): CB 41.363 41.363 44.861 -3.498 RESID 26 (L): H 8.901 8.901 8.888 0.013 RESID 27 (Q): N 125.400 125.400 123.255 2.145 RESID 27 (Q): HA 4.773 4.773 4.800 -0.027 RESID 27 (Q): CB 29.511 29.511 32.766 -3.255 RESID 27 (Q): H 9.330 9.330 8.873 0.457 RESID 28 (C): N 124.065 124.065 120.381 3.684 RESID 28 (C): HA 5.123 5.123 4.887 0.236 RESID 28 (C): CA 53.035 53.035 56.373 -3.338 RESID 28 (C): CB 29.179 29.179 29.975 -0.796 RESID 28 (C): H 8.585 8.585 8.082 0.503 RESID 29 (S): N 121.076 121.076 117.296 3.780 RESID 29 (S): HA 4.160 4.160 4.578 -0.418 RESID 29 (S): CA 57.073 57.073 57.841 -0.768 RESID 29 (S): CB 60.725 60.725 62.526 -1.802 RESID 29 (S): H 8.519 8.519 8.374 0.145 RESID 30 (I): N 117.987 117.987 114.981 3.006 RESID 30 (I): HA 4.308 4.308 4.325 -0.017 RESID 30 (I): CA 56.581 56.581 59.516 -2.935 RESID 30 (I): CB 39.391 39.391 41.239 -1.848 RESID 30 (I): H 7.343 7.343 7.021 0.322 RESID 31 (E): N 119.585 119.585 123.176 -3.591 RESID 31 (E): HA 3.678 3.678 4.226 -0.548 RESID 31 (E): CA 54.224 54.224 56.846 -2.623 RESID 31 (E): CB 27.361 27.361 30.104 -2.743 RESID 31 (E): H 7.901 7.901 8.382 -0.481 RESID 32 (M): N 126.504 126.504 125.318 1.186 RESID 32 (M): HA 4.297 4.297 4.702 -0.405 RESID 32 (M): CA 50.919 50.919 52.924 -2.005 RESID 32 (M): CB 32.696 32.696 32.499 0.197 RESID 32 (M): H 8.406 8.406 8.706 -0.300 RESID 33 (P): HA 4.191 4.191 4.336 -0.145 RESID 33 (P): CA 61.767 61.767 64.002 -2.235 RESID 33 (P): CB 30.026 30.026 31.946 -1.920 RESID 34 (N): N 107.313 107.313 115.936 -8.623 RESID 34 (N): HA 4.816 4.816 5.054 -0.238 RESID 34 (N): CA 49.972 49.972 51.956 -1.984 RESID 34 (N): CB 38.137 38.137 41.020 -2.882 RESID 34 (N): H 7.077 7.077 8.177 -1.100 RESID 35 (I): N 122.015 122.015 124.618 -2.603 RESID 35 (I): HA 3.943 3.943 3.720 0.223 RESID 35 (I): CA 61.775 61.775 64.257 -2.482 RESID 35 (I): CB 36.390 36.390 38.456 -2.066 RESID 35 (I): H 9.109 9.109 9.220 -0.111 RESID 36 (S): N 119.851 119.851 115.074 4.777 RESID 36 (S): HA 4.366 4.366 4.564 -0.198 RESID 36 (S): CA 59.274 59.274 61.374 -2.100 RESID 36 (S): CB 59.818 59.818 62.228 -2.410 RESID 36 (S): H 8.936 8.936 8.407 0.529 RESID 37 (Y): N 122.338 122.338 122.668 -0.330 RESID 37 (Y): HA 4.203 4.203 4.220 -0.017 RESID 37 (Y): CA 59.185 59.185 62.770 -3.585 RESID 37 (Y): CB 36.393 36.393 38.139 -1.746 RESID 37 (Y): H 7.808 7.808 8.377 -0.569 RESID 38 (A): N 120.761 120.761 122.015 -1.254 RESID 38 (A): HA 3.871 3.871 3.949 -0.078 RESID 38 (A): CA 51.797 51.797 55.037 -3.240 RESID 38 (A): CB 16.656 16.656 17.828 -1.172 RESID 38 (A): H 7.364 7.364 8.002 -0.638 RESID 39 (W): N 115.813 115.813 118.289 -2.476 RESID 39 (W): HA 4.076 4.076 4.154 -0.078 RESID 39 (W): CA 57.730 57.730 60.437 -2.707 RESID 39 (W): CB 27.712 27.712 29.127 -1.415 RESID 39 (W): H 7.134 7.134 7.689 -0.555 RESID 40 (K): N 117.209 117.209 118.779 -1.570 RESID 40 (K): HA 3.849 3.849 3.891 -0.042 RESID 40 (K): CA 56.984 56.984 59.987 -3.003 RESID 40 (K): CB 29.989 29.989 31.975 -1.986 RESID 40 (K): H 8.091 8.091 8.251 -0.160 RESID 41 (E): N 119.521 119.521 118.779 0.742 RESID 41 (E): HA 3.954 3.954 3.884 0.070 RESID 41 (E): CA 55.902 55.902 59.416 -3.514 RESID 41 (E): CB 25.922 25.922 28.772 -2.850 RESID 41 (E): H 6.674 6.674 7.327 -0.653 RESID 42 (L): N 117.269 117.269 120.296 -3.027 RESID 42 (L): HA 3.887 3.887 4.291 -0.404 RESID 42 (L): CA 55.840 55.840 58.107 -2.267 RESID 42 (L): CB 39.838 39.838 41.541 -1.703 RESID 42 (L): H 7.866 7.866 8.496 -0.630 RESID 43 (K): N 117.633 117.633 118.577 -0.944 RESID 43 (K): HA 3.969 3.969 4.337 -0.368 RESID 43 (K): CA 56.007 56.007 59.178 -3.171 RESID 43 (K): CB 30.092 30.092 32.375 -2.283 RESID 43 (K): H 8.458 8.458 8.399 0.059 RESID 44 (E): N 120.906 120.906 119.618 1.288 RESID 44 (E): HA 3.843 3.843 4.120 -0.277 RESID 44 (E): CA 56.955 56.955 58.545 -1.591 RESID 44 (E): CB 26.855 26.855 29.638 -2.783 RESID 44 (E): H 8.013 8.013 7.654 0.359 RESID 45 (Q): N 113.584 113.584 117.886 -4.302 RESID 45 (Q): HA 4.138 4.138 4.048 0.090 RESID 45 (Q): CA 58.177 58.177 58.214 -0.037 RESID 45 (Q): CB 27.536 27.536 29.611 -2.075 RESID 45 (Q): H 7.665 7.665 8.134 -0.469 RESID 46 (L): N 114.594 114.594 115.191 -0.597 RESID 46 (L): HA 4.470 4.470 4.474 -0.004 RESID 46 (L): CA 51.929 51.929 54.636 -2.707 RESID 46 (L): CB 39.636 39.636 42.488 -2.852 RESID 46 (L): H 8.652 8.652 7.744 0.908 RESID 47 (G): N 110.084 110.084 107.875 2.209 RESID 47 (G): CA 41.839 41.839 44.362 -2.523 RESID 47 (G): H 7.642 7.642 7.389 0.253 RESID 48 (E): N 118.535 118.535 121.037 -2.502 RESID 48 (E): HA 3.712 3.712 4.274 -0.562 RESID 48 (E): CA 56.422 56.422 57.601 -1.179 RESID 48 (E): CB 27.465 27.465 29.562 -2.097 RESID 48 (E): H 8.348 8.348 8.762 -0.414 RESID 49 (E): N 114.460 114.460 117.325 -2.865 RESID 49 (E): HA 4.373 4.373 4.460 -0.087 RESID 49 (E): CA 54.413 54.413 55.814 -1.401 RESID 49 (E): CB 25.961 25.961 30.041 -4.080 RESID 49 (E): H 8.498 8.498 8.354 0.144 RESID 50 (I): N 121.524 121.524 121.208 0.316 RESID 50 (I): HA 4.102 4.102 3.910 0.192 RESID 50 (I): CA 57.703 57.703 62.413 -4.710 RESID 50 (I): CB 35.737 35.737 38.890 -3.153 RESID 50 (I): H 7.617 7.617 7.502 0.115 RESID 51 (D): N 119.881 119.881 118.921 0.960 RESID 51 (D): HA 4.300 4.300 4.438 -0.138 RESID 51 (D): CA 53.532 53.532 57.035 -3.503 RESID 51 (D): CB 37.198 37.198 39.762 -2.564 RESID 51 (D): H 7.926 7.926 8.803 -0.877 RESID 52 (S): N 113.164 113.164 114.061 -0.897 RESID 52 (S): HA 4.403 4.403 4.194 0.209 RESID 52 (S): CA 56.968 56.968 60.564 -3.596 RESID 52 (S): CB 61.183 61.183 63.050 -1.867 RESID 52 (S): H 7.888 7.888 8.237 -0.349 RESID 53 (K): N 120.411 120.411 119.618 0.793 RESID 53 (K): HA 4.454 4.454 4.454 0.000 RESID 53 (K): CA 53.813 53.813 56.548 -2.735 RESID 53 (K): CB 32.359 32.359 33.233 -0.873 RESID 53 (K): H 7.714 7.714 7.808 -0.094 RESID 54 (V): N 116.701 116.701 119.313 -2.612 RESID 54 (V): HA 4.467 4.467 3.964 0.503 RESID 54 (V): CA 59.565 59.565 62.497 -2.932 RESID 54 (V): CB 30.833 30.833 32.494 -1.661 RESID 54 (V): H 7.041 7.041 7.281 -0.240 RESID 55 (K): N 125.891 125.891 124.015 1.876 RESID 55 (K): HA 4.748 4.748 4.531 0.217 RESID 55 (K): CA 51.602 51.602 53.848 -2.246 RESID 55 (K): CB 33.288 33.288 33.659 -0.371 RESID 55 (K): H 9.138 9.138 8.100 1.038 RESID 56 (G): N 109.312 109.312 109.030 0.282 RESID 56 (G): CA 44.716 44.716 44.760 -0.044 RESID 56 (G): H 8.489 8.489 8.572 -0.083 RESID 57 (M): N 118.391 118.391 127.205 -8.814 RESID 57 (M): HA 4.930 4.930 4.627 0.303 RESID 57 (M): CA 53.906 53.906 56.377 -2.471 RESID 57 (M): CB 30.841 30.841 33.391 -2.550 RESID 57 (M): H 8.039 8.039 7.894 0.145 RESID 58 (V): N 124.257 124.257 121.466 2.791 RESID 58 (V): HA 4.449 4.449 4.632 -0.183 RESID 58 (V): CA 57.050 57.050 59.922 -2.872 RESID 58 (V): CB 33.856 33.856 33.492 0.363 RESID 58 (V): H 8.780 8.780 8.998 -0.218 RESID 59 (F): N 120.512 120.512 125.230 -4.718 RESID 59 (F): HA 4.975 4.975 4.454 0.521 RESID 59 (F): CA 56.564 56.564 60.079 -3.515 RESID 59 (F): CB 37.690 37.690 38.981 -1.291 RESID 59 (F): H 8.432 8.432 8.763 -0.331 RESID 60 (L): N 120.934 120.934 127.126 -6.192 RESID 60 (L): HA 4.376 4.376 4.278 0.098 RESID 60 (L): CA 51.227 51.227 54.781 -3.554 RESID 60 (L): CB 40.525 40.525 42.575 -2.050 RESID 60 (L): H 8.291 8.291 8.001 0.290 RESID 61 (K): N 122.117 122.117 121.781 0.336 RESID 61 (K): HA 3.981 3.981 4.178 -0.197 RESID 61 (K): CA 55.543 55.543 57.174 -1.631 RESID 61 (K): CB 29.642 29.642 31.443 -1.801 RESID 61 (K): H 8.371 8.371 8.493 -0.122 RESID 62 (G): N 114.590 114.590 113.226 1.364 RESID 62 (G): CA 42.972 42.972 44.646 -1.674 RESID 62 (G): H 8.870 8.870 8.624 0.246 RESID 63 (K): N 111.406 111.406 117.569 -6.163 RESID 63 (K): H 8.129 8.129 8.055 0.074 RESID 64 (L): HA 4.466 4.466 4.718 -0.252 RESID 64 (L): CA 52.271 52.271 54.664 -2.393 RESID 64 (L): CB 38.456 38.456 42.950 -4.494 RESID 65 (G): N 105.164 105.164 103.220 1.944 RESID 65 (G): CA 42.592 42.592 44.619 -2.027 RESID 65 (G): H 7.375 7.375 7.321 0.054 RESID 66 (V): N 111.490 111.490 118.829 -7.339 RESID 66 (V): HA 5.391 5.391 4.906 0.485 RESID 66 (V): CA 56.267 56.267 59.714 -3.447 RESID 66 (V): CB 34.051 34.051 35.992 -1.941 RESID 66 (V): H 9.127 9.127 8.482 0.645 RESID 67 (C): N 116.847 116.847 117.645 -0.798 RESID 67 (C): HA 5.494 5.494 5.296 0.198 RESID 67 (C): CA 52.870 52.870 55.439 -2.569 RESID 67 (C): CB 28.485 28.485 31.523 -3.038 RESID 67 (C): H 8.914 8.914 8.913 0.001 RESID 68 (F): N 116.013 116.013 114.278 1.735 RESID 68 (F): HA 4.640 4.640 4.901 -0.261 RESID 68 (F): CA 53.636 53.636 56.265 -2.629 RESID 68 (F): CB 36.964 36.964 40.641 -3.677 RESID 68 (F): H 8.118 8.118 8.674 -0.556 RESID 69 (D): N 119.562 119.562 120.734 -1.172 RESID 69 (D): HA 5.737 5.737 5.275 0.462 RESID 69 (D): CA 50.163 50.163 54.419 -4.256 RESID 69 (D): CB 40.589 40.589 42.685 -2.096 RESID 69 (D): H 8.999 8.999 8.524 0.475 RESID 70 (V): N 114.283 114.283 116.796 -2.513 RESID 70 (V): HA 5.334 5.334 4.772 0.562 RESID 70 (V): CA 54.964 54.964 58.074 -3.110 RESID 70 (V): CB 31.536 31.536 34.473 -2.937 RESID 70 (V): H 8.913 8.913 9.061 -0.148 RESID 71 (P): HA 4.227 4.227 2.884 1.343 RESID 71 (P): CA 59.838 59.838 61.944 -2.106 RESID 71 (P): CB 29.473 29.473 31.642 -2.169 RESID 72 (T): N 121.039 121.039 115.992 5.047 RESID 72 (T): HA 3.597 3.597 3.883 -0.286 RESID 72 (T): CA 63.671 63.671 65.728 -2.057 RESID 72 (T): CB 65.826 65.826 68.722 -2.896 RESID 72 (T): H 8.235 8.235 8.077 0.158 RESID 73 (A): N 120.196 120.196 121.125 -0.929 RESID 73 (A): HA 4.143 4.143 4.299 -0.156 RESID 73 (A): CA 51.471 51.471 53.658 -2.187 RESID 73 (A): CB 16.095 16.095 18.941 -2.846 RESID 73 (A): H 8.466 8.466 7.941 0.525 RESID 74 (S): N 112.214 112.214 115.928 -3.714 RESID 74 (S): HA 4.552 4.552 4.371 0.181 RESID 74 (S): CA 57.492 57.492 60.741 -3.249 RESID 74 (S): CB 62.101 62.101 62.758 -0.657 RESID 74 (S): H 8.019 8.019 7.616 0.403 RESID 75 (V): N 121.652 121.652 121.749 -0.097 RESID 75 (V): HA 3.255 3.255 3.700 -0.445 RESID 75 (V): CA 65.007 65.007 66.838 -1.831 RESID 75 (V): CB 29.350 29.350 30.955 -1.605 RESID 75 (V): H 7.222 7.222 7.589 -0.367 RESID 76 (T): N 113.812 113.812 112.871 0.941 RESID 76 (T): HA 3.963 3.963 4.289 -0.326 RESID 76 (T): CA 63.804 63.804 64.356 -0.552 RESID 76 (T): CB 65.567 65.567 68.188 -2.620 RESID 76 (T): H 8.107 8.107 7.664 0.443 RESID 77 (E): N 121.634 121.634 121.765 -0.131 RESID 77 (E): HA 4.033 4.033 4.215 -0.182 RESID 77 (E): CA 56.356 56.356 59.237 -2.881 RESID 77 (E): CB 27.032 27.032 30.126 -3.094 RESID 77 (E): H 7.737 7.737 7.910 -0.173 RESID 78 (I): N 119.383 119.383 121.104 -1.721 RESID 78 (I): HA 3.611 3.611 3.738 -0.127 RESID 78 (I): CA 63.089 63.089 65.718 -2.629 RESID 78 (I): CB 35.616 35.616 38.165 -2.549 RESID 78 (I): H 7.694 7.694 8.175 -0.481 RESID 79 (Q): N 116.015 116.015 117.541 -1.526 RESID 79 (Q): HA 3.928 3.928 4.126 -0.198 RESID 79 (Q): CA 56.668 56.668 57.826 -1.158 RESID 79 (Q): CB 26.407 26.407 28.206 -1.799 RESID 79 (Q): H 8.319 8.319 8.008 0.311 RESID 80 (E): N 116.824 116.824 116.988 -0.164 RESID 80 (E): HA 4.067 4.067 4.483 -0.416 RESID 80 (E): CA 55.591 55.591 56.981 -1.390 RESID 80 (E): CB 27.429 27.429 30.520 -3.091 RESID 80 (E): H 7.884 7.884 7.540 0.344 RESID 81 (K): N 118.113 118.113 117.673 0.440 RESID 81 (K): HA 4.194 4.194 4.527 -0.333 RESID 81 (K): CA 54.843 54.843 55.777 -0.934 RESID 81 (K): CB 32.776 32.776 34.678 -1.903 RESID 81 (K): H 7.396 7.396 7.951 -0.555 RESID 82 (W): N 119.572 119.572 121.547 -1.975 RESID 82 (W): HA 4.112 4.112 4.730 -0.618 RESID 82 (W): CA 55.919 55.919 56.651 -0.732 RESID 82 (W): CB 27.453 27.453 31.625 -4.172 RESID 82 (W): H 7.966 7.966 7.466 0.500 RESID 83 (H): N 126.139 126.139 125.380 0.759 RESID 83 (H): HA 4.664 4.664 4.902 -0.238 RESID 83 (H): CA 51.655 51.655 55.461 -3.805 RESID 83 (H): CB 28.017 28.017 31.692 -3.675 RESID 83 (H): H 8.566 8.566 8.010 0.556 RESID 84 (D): N 125.751 125.751 121.884 3.867 RESID 84 (D): HA 4.999 4.999 4.662 0.337 RESID 84 (D): CA 52.619 52.619 55.275 -2.656 RESID 84 (D): CB 39.741 39.741 41.301 -1.560 RESID 84 (D): H 8.913 8.913 8.757 0.156 RESID 85 (S): N 116.332 116.332 113.364 2.968 RESID 85 (S): HA 4.924 4.924 4.590 0.334 RESID 85 (S): CA 53.657 53.657 56.745 -3.088 RESID 85 (S): CB 64.982 64.982 64.427 0.555 RESID 85 (S): H 9.621 9.621 8.304 1.317 RESID 86 (R): N 118.680 118.680 123.088 -4.408 RESID 86 (R): HA 4.058 4.058 4.165 -0.107 RESID 86 (R): CA 55.847 55.847 58.998 -3.151 RESID 86 (R): CB 27.132 27.132 30.395 -3.263 RESID 86 (R): H 8.695 8.695 8.853 -0.158 RESID 87 (R): N 117.323 117.323 116.697 0.626 RESID 87 (R): HA 4.276 4.276 4.478 -0.202 RESID 87 (R): CA 53.989 53.989 55.450 -1.461 RESID 87 (R): CB 29.582 29.582 32.157 -2.575 RESID 87 (R): H 7.710 7.710 8.363 -0.653 RESID 88 (W): N 115.976 115.976 119.222 -3.246 RESID 88 (W): HA 5.877 5.877 5.311 0.566 RESID 88 (W): CA 52.411 52.411 56.283 -3.872 RESID 88 (W): CB 32.110 32.110 32.589 -0.478 RESID 88 (W): H 7.374 7.374 7.921 -0.547 RESID 89 (Q): N 118.426 118.426 118.772 -0.346 RESID 89 (Q): HA 5.527 5.527 4.949 0.578 RESID 89 (Q): CA 52.665 52.665 55.059 -2.394 RESID 89 (Q): CB 29.926 29.926 32.193 -2.267 RESID 89 (Q): H 8.803 8.803 9.017 -0.214 RESID 90 (L): N 127.680 127.680 123.938 3.742 RESID 90 (L): HA 5.229 5.229 4.860 0.369 RESID 90 (L): CA 50.846 50.846 53.943 -3.097 RESID 90 (L): CB 39.965 39.965 43.334 -3.369 RESID 90 (L): H 8.518 8.518 8.659 -0.141 RESID 91 (S): N 121.513 121.513 112.556 8.957 RESID 91 (S): HA 4.639 4.639 4.542 0.097 RESID 91 (S): CA 54.241 54.241 57.958 -3.716 RESID 91 (S): CB 63.274 63.274 64.113 -0.839 RESID 91 (S): H 8.979 8.979 8.063 0.916 RESID 92 (V): N 120.290 120.290 119.768 0.522 RESID 92 (V): HA 4.116 4.116 4.064 0.052 RESID 92 (V): CA 59.889 59.889 61.683 -1.794 RESID 92 (V): CB 30.225 30.225 36.162 -5.937 RESID 92 (V): H 8.277 8.277 8.212 0.065 RESID 93 (A): N 130.076 130.076 129.428 0.648 RESID 93 (A): HA 4.179 4.179 4.374 -0.195 RESID 93 (A): CA 50.193 50.193 52.511 -2.318 RESID 93 (A): CB 16.620 16.620 18.679 -2.059 RESID 93 (A): H 8.521 8.521 8.428 0.093 RESID 94 (T): N 113.705 113.705 116.080 -2.375 RESID 94 (T): HA 4.190 4.190 4.076 0.114 RESID 94 (T): CA 65.409 65.409 62.614 2.795 RESID 94 (T): CB 67.702 67.702 69.094 -1.392 RESID 94 (T): H 8.099 8.099 8.524 -0.425 N HA C CA CB H RESID 4 (S): 1.455 -0.300 ----- -1.742 -4.552 0.355 RESID 5 (G): 3.133 ----- ----- -1.834 ----- -0.076 RESID 6 (A): 0.584 -0.315 ----- -2.128 -2.329 0.323 RESID 7 (T): 0.976 -0.145 ----- -2.392 -3.411 0.699 RESID 8 (S): -0.361 -0.308 ----- -2.317 -3.930 -0.122 RESID 9 (V): -0.302 -0.401 ----- -3.609 -2.340 -0.227 RESID 10 (D): -1.962 -0.428 ----- -2.332 -3.373 -0.028 RESID 11 (Q): 0.760 -0.658 ----- -1.352 -5.080 0.010 RESID 12 (R): 1.850 -0.410 ----- 3.374 -4.162 -1.060 RESID 13 (S): 7.973 -0.359 ----- -1.055 -3.419 0.702 RESID 14 (L): -6.141 -0.103 ----- -3.494 -2.422 -0.306 RESID 15 (I): 7.138 -0.407 ----- -1.435 -1.425 0.454 RESID 16 (N): -3.029 0.213 ----- ----- -2.405 -0.541 RESID 17 (S): 5.433 -0.290 ----- -1.717 -2.472 0.268 RESID 18 (N): -0.503 -0.269 ----- ----- -3.024 -0.193 RESID 19 (V): 0.790 -0.427 ----- -1.583 -3.170 0.204 RESID 20 (G): 3.226 ----- ----- -2.658 ----- 0.420 RESID 21 (F): -5.470 0.232 ----- -2.792 0.363 -0.903 RESID 22 (V): 0.278 -0.270 ----- -2.079 -2.742 0.137 RESID 23 (T): 0.742 0.269 ----- -3.881 -2.833 -0.209 RESID 24 (M): 4.368 -0.402 ----- -3.034 -4.407 0.336 RESID 25 (I): -0.812 -0.037 ----- -2.359 -2.422 0.207 RESID 26 (L): 5.075 0.518 ----- -2.799 -3.498 0.013 RESID 27 (Q): 2.145 -0.027 ----- ----- -3.255 0.457 RESID 28 (C): 3.684 0.236 ----- -3.338 -0.796 0.503 RESID 29 (S): 3.780 -0.418 ----- -0.768 -1.802 0.145 RESID 30 (I): 3.006 -0.017 ----- -2.935 -1.848 0.322 RESID 31 (E): -3.591 -0.548 ----- -2.623 -2.743 -0.481 RESID 32 (M): 1.186 -0.405 ----- -2.005 0.197 -0.300 RESID 33 (P): ----- -0.145 ----- -2.235 -1.920 ----- RESID 34 (N): -8.623 -0.238 ----- -1.984 -2.882 -1.100 RESID 35 (I): -2.603 0.223 ----- -2.482 -2.066 -0.111 RESID 36 (S): 4.777 -0.198 ----- -2.100 -2.410 0.529 RESID 37 (Y): -0.330 -0.017 ----- -3.585 -1.746 -0.569 RESID 38 (A): -1.254 -0.078 ----- -3.240 -1.172 -0.638 RESID 39 (W): -2.476 -0.078 ----- -2.707 -1.415 -0.555 RESID 40 (K): -1.570 -0.042 ----- -3.003 -1.986 -0.160 RESID 41 (E): 0.742 0.070 ----- -3.514 -2.850 -0.653 RESID 42 (L): -3.027 -0.404 ----- -2.267 -1.703 -0.630 RESID 43 (K): -0.944 -0.368 ----- -3.171 -2.283 0.059 RESID 44 (E): 1.288 -0.277 ----- -1.591 -2.783 0.359 RESID 45 (Q): -4.302 0.090 ----- -0.037 -2.075 -0.469 RESID 46 (L): -0.597 -0.004 ----- -2.707 -2.852 0.908 RESID 47 (G): 2.209 ----- ----- -2.523 ----- 0.253 RESID 48 (E): -2.502 -0.562 ----- -1.179 -2.097 -0.414 RESID 49 (E): -2.865 -0.087 ----- -1.401 -4.080 0.144 RESID 50 (I): 0.316 0.192 ----- -4.710 -3.153 0.115 RESID 51 (D): 0.960 -0.138 ----- -3.503 -2.564 -0.877 RESID 52 (S): -0.897 0.209 ----- -3.596 -1.867 -0.349 RESID 53 (K): 0.793 0.000 ----- -2.735 -0.873 -0.094 RESID 54 (V): -2.612 0.503 ----- -2.932 -1.661 -0.240 RESID 55 (K): 1.876 0.217 ----- -2.246 -0.371 1.038 RESID 56 (G): 0.282 ----- ----- -0.044 ----- -0.083 RESID 57 (M): -8.814 0.303 ----- -2.471 -2.550 0.145 RESID 58 (V): 2.791 -0.183 ----- -2.872 0.363 -0.218 RESID 59 (F): -4.718 0.521 ----- -3.515 -1.291 -0.331 RESID 60 (L): -6.192 0.098 ----- -3.554 -2.050 0.290 RESID 61 (K): 0.336 -0.197 ----- -1.631 -1.801 -0.122 RESID 62 (G): 1.364 ----- ----- -1.674 ----- 0.246 RESID 63 (K): -6.163 ----- ----- ----- ----- 0.074 RESID 64 (L): ----- -0.252 ----- -2.393 -4.494 ----- RESID 65 (G): 1.944 ----- ----- -2.027 ----- 0.054 RESID 66 (V): -7.339 0.485 ----- -3.447 -1.941 0.645 RESID 67 (C): -0.798 0.198 ----- -2.569 -3.038 0.001 RESID 68 (F): 1.735 -0.261 ----- -2.629 -3.677 -0.556 RESID 69 (D): -1.172 0.462 ----- -4.256 -2.096 0.475 RESID 70 (V): -2.513 0.562 ----- -3.110 -2.937 -0.148 RESID 71 (P): ----- 1.343 ----- -2.106 -2.169 ----- RESID 72 (T): 5.047 -0.286 ----- -2.057 -2.896 0.158 RESID 73 (A): -0.929 -0.156 ----- -2.187 -2.846 0.525 RESID 74 (S): -3.714 0.181 ----- -3.249 -0.657 0.403 RESID 75 (V): -0.097 -0.445 ----- -1.831 -1.605 -0.367 RESID 76 (T): 0.941 -0.326 ----- -0.552 -2.620 0.443 RESID 77 (E): -0.131 -0.182 ----- -2.881 -3.094 -0.173 RESID 78 (I): -1.721 -0.127 ----- -2.629 -2.549 -0.481 RESID 79 (Q): -1.526 -0.198 ----- -1.158 -1.799 0.311 RESID 80 (E): -0.164 -0.416 ----- -1.390 -3.091 0.344 RESID 81 (K): 0.440 -0.333 ----- -0.934 -1.903 -0.555 RESID 82 (W): -1.975 -0.618 ----- -0.732 -4.172 0.500 RESID 83 (H): 0.759 -0.238 ----- -3.805 -3.675 0.556 RESID 84 (D): 3.867 0.337 ----- -2.656 -1.560 0.156 RESID 85 (S): 2.968 0.334 ----- -3.088 0.555 1.317 RESID 86 (R): -4.408 -0.107 ----- -3.151 -3.263 -0.158 RESID 87 (R): 0.626 -0.202 ----- -1.461 -2.575 -0.653 RESID 88 (W): -3.246 0.566 ----- -3.872 -0.478 -0.547 RESID 89 (Q): -0.346 0.578 ----- -2.394 -2.267 -0.214 RESID 90 (L): 3.742 0.369 ----- -3.097 -3.369 -0.141 RESID 91 (S): 8.957 0.097 ----- -3.716 -0.839 0.916 RESID 92 (V): 0.522 0.052 ----- -1.794 -5.937 0.065 RESID 93 (A): 0.648 -0.195 ----- -2.318 -2.059 0.093 RESID 94 (T): -2.375 0.114 ----- 2.795 -1.392 -0.425 DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 89 Average Difference: 0.046 +/- 3.381 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 85 Average Difference: 0.061 +/- 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: 2.621 ppm Count: 88 Average Difference: 2.314 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 2.668 ppm Count: 85 Average Difference: 2.381 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 89 Average Difference: 0.000 +/- 0.468 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 118.172 5.450 RESID 3 (I): HA 4.115 4.115 4.488 -0.373 RESID 3 (I): CA 58.302 58.302 61.025 -2.723 RESID 3 (I): CB 36.212 36.212 39.298 -3.086 RESID 3 (I): H 8.271 8.271 8.316 -0.045 RESID 4 (S): N 120.605 120.605 121.247 -0.642 RESID 4 (S): HA 4.368 4.368 4.670 -0.302 RESID 4 (S): CA 55.796 55.796 57.732 -1.936 RESID 4 (S): CB 60.945 60.945 64.620 -3.675 RESID 4 (S): H 8.425 8.425 8.441 -0.016 RESID 5 (G): N 111.455 111.455 107.496 3.959 RESID 5 (G): CA 42.781 42.781 45.438 -2.657 RESID 5 (G): H 8.406 8.406 9.022 -0.616 RESID 6 (A): N 123.660 123.660 121.759 1.901 RESID 6 (A): HA 4.319 4.319 4.711 -0.392 RESID 6 (A): CA 49.894 49.894 51.658 -1.764 RESID 6 (A): CB 16.928 16.928 20.219 -3.291 RESID 6 (A): H 8.103 8.103 7.728 0.375 RESID 7 (T): N 113.014 113.014 113.700 -0.686 RESID 7 (T): HA 4.309 4.309 4.429 -0.120 RESID 7 (T): CA 58.886 58.886 61.268 -2.382 RESID 7 (T): CB 67.461 67.461 69.442 -1.981 RESID 7 (T): H 8.108 8.108 8.080 0.028 RESID 8 (S): N 118.032 118.032 119.174 -1.142 RESID 8 (S): HA 4.434 4.434 4.487 -0.053 RESID 8 (S): CA 55.537 55.537 58.423 -2.886 RESID 8 (S): CB 61.305 61.305 61.926 -0.621 RESID 8 (S): H 8.222 8.222 8.703 -0.481 RESID 9 (V): N 121.129 121.129 118.690 2.439 RESID 9 (V): HA 4.022 4.022 4.048 -0.026 RESID 9 (V): CA 60.014 60.014 61.912 -1.898 RESID 9 (V): CB 30.139 30.139 30.861 -0.722 RESID 9 (V): H 8.098 8.098 7.879 0.219 RESID 10 (D): N 123.102 123.102 121.800 1.302 RESID 10 (D): HA 4.503 4.503 4.468 0.035 RESID 10 (D): CA 51.635 51.635 55.241 -3.606 RESID 10 (D): CB 38.671 38.671 41.343 -2.672 RESID 10 (D): H 8.242 8.242 7.593 0.649 RESID 11 (Q): N 121.449 121.449 122.928 -1.479 RESID 11 (Q): HA 4.165 4.165 4.428 -0.263 RESID 11 (Q): CA 53.773 53.773 55.665 -1.892 RESID 11 (Q): CB 26.558 26.558 30.203 -3.645 RESID 11 (Q): H 8.247 8.247 8.304 -0.057 RESID 12 (R): N 121.029 121.029 123.513 -2.484 RESID 12 (R): HA 4.227 4.227 4.526 -0.299 RESID 12 (R): CA 59.634 59.634 56.276 3.358 RESID 12 (R): CB 28.284 28.284 31.070 -2.786 RESID 12 (R): H 8.215 8.215 8.948 -0.733 RESID 13 (S): N 121.168 121.168 111.469 9.699 RESID 13 (S): HA 4.327 4.327 4.523 -0.196 RESID 13 (S): CA 56.317 56.317 57.522 -1.204 RESID 13 (S): CB 61.153 61.153 64.990 -3.837 RESID 13 (S): H 8.483 8.483 7.696 0.787 RESID 14 (L): N 115.731 115.731 121.587 -5.856 RESID 14 (L): HA 4.247 4.247 4.422 -0.175 RESID 14 (L): CA 52.873 52.873 56.277 -3.404 RESID 14 (L): CB 39.689 39.689 41.692 -2.003 RESID 14 (L): H 8.124 8.124 8.342 -0.218 RESID 15 (I): N 119.991 119.991 115.019 4.972 RESID 15 (I): HA 3.997 3.997 4.416 -0.419 RESID 15 (I): CA 58.840 58.840 60.282 -1.442 RESID 15 (I): CB 36.205 36.205 37.403 -1.198 RESID 15 (I): H 7.859 7.859 7.474 0.385 RESID 16 (N): N 120.780 120.780 119.408 1.372 RESID 16 (N): HA 4.713 4.713 4.518 0.195 RESID 16 (N): CB 36.453 36.453 38.666 -2.213 RESID 16 (N): H 8.014 8.014 8.091 -0.077 RESID 17 (S): N 115.640 115.640 111.041 4.599 RESID 17 (S): HA 4.300 4.300 4.494 -0.194 RESID 17 (S): CA 56.001 56.001 58.316 -2.315 RESID 17 (S): CB 60.894 60.894 63.587 -2.693 RESID 17 (S): H 8.121 8.121 7.903 0.218 RESID 18 (N): N 121.876 121.876 120.000 1.876 RESID 18 (N): HA 4.731 4.731 4.769 -0.038 RESID 18 (N): CB 36.293 36.293 39.110 -2.817 RESID 18 (N): H 8.376 8.376 7.830 0.546 RESID 19 (V): N 120.480 120.480 120.549 -0.069 RESID 19 (V): HA 4.029 4.029 3.971 0.058 RESID 19 (V): CA 60.348 60.348 62.872 -2.524 RESID 19 (V): CB 29.903 29.903 30.334 -0.431 RESID 19 (V): H 8.022 8.022 7.915 0.107 RESID 20 (G): N 112.265 112.265 115.645 -3.380 RESID 20 (G): CA 42.698 42.698 45.232 -2.534 RESID 20 (G): H 8.567 8.567 8.384 0.183 RESID 21 (F): N 119.701 119.701 120.316 -0.615 RESID 21 (F): HA 5.133 5.133 5.175 -0.042 RESID 21 (F): CA 54.358 54.358 58.155 -3.797 RESID 21 (F): CB 40.894 40.894 43.079 -2.185 RESID 21 (F): H 7.917 7.917 8.280 -0.363 RESID 22 (V): N 120.733 120.733 123.645 -2.912 RESID 22 (V): HA 4.261 4.261 4.478 -0.217 RESID 22 (V): CA 57.972 57.972 60.125 -2.153 RESID 22 (V): CB 33.078 33.078 35.651 -2.572 RESID 22 (V): H 9.221 9.221 8.893 0.328 RESID 23 (T): N 123.388 123.388 122.233 1.155 RESID 23 (T): HA 4.967 4.967 4.520 0.447 RESID 23 (T): CA 59.731 59.731 64.191 -4.460 RESID 23 (T): CB 66.715 66.715 69.550 -2.835 RESID 23 (T): H 8.403 8.403 8.812 -0.409 RESID 24 (M): N 125.957 125.957 123.057 2.900 RESID 24 (M): HA 4.702 4.702 4.719 -0.017 RESID 24 (M): CA 51.056 51.056 54.576 -3.520 RESID 24 (M): CB 32.115 32.115 36.089 -3.974 RESID 24 (M): H 9.289 9.289 8.874 0.415 RESID 25 (I): N 117.652 117.652 119.294 -1.642 RESID 25 (I): HA 4.399 4.399 4.514 -0.115 RESID 25 (I): CA 56.759 56.759 59.094 -2.336 RESID 25 (I): CB 37.870 37.870 39.806 -1.936 RESID 25 (I): H 8.572 8.572 8.909 -0.337 RESID 26 (L): N 130.281 130.281 128.891 1.390 RESID 26 (L): HA 5.214 5.214 5.254 -0.040 RESID 26 (L): CA 50.111 50.111 53.492 -3.381 RESID 26 (L): CB 41.363 41.363 42.989 -1.626 RESID 26 (L): H 8.901 8.901 9.240 -0.339 RESID 27 (Q): N 125.400 125.400 122.405 2.995 RESID 27 (Q): HA 4.773 4.773 4.527 0.246 RESID 27 (Q): CB 29.511 29.511 30.052 -0.541 RESID 27 (Q): H 9.330 9.330 8.392 0.938 RESID 28 (C): N 124.065 124.065 121.596 2.469 RESID 28 (C): HA 5.123 5.123 4.776 0.347 RESID 28 (C): CA 53.035 53.035 55.504 -2.469 RESID 28 (C): CB 29.179 29.179 29.617 -0.438 RESID 28 (C): H 8.585 8.585 8.320 0.265 RESID 29 (S): N 121.076 121.076 118.240 2.836 RESID 29 (S): HA 4.160 4.160 4.352 -0.192 RESID 29 (S): CA 57.073 57.073 59.667 -2.594 RESID 29 (S): CB 60.725 60.725 63.395 -2.670 RESID 29 (S): H 8.519 8.519 8.175 0.344 RESID 30 (I): N 117.987 117.987 114.791 3.196 RESID 30 (I): HA 4.308 4.308 4.385 -0.077 RESID 30 (I): CA 56.581 56.581 58.736 -2.155 RESID 30 (I): CB 39.391 39.391 41.333 -1.942 RESID 30 (I): H 7.343 7.343 6.959 0.384 RESID 31 (E): N 119.585 119.585 122.152 -2.567 RESID 31 (E): HA 3.678 3.678 4.449 -0.771 RESID 31 (E): CA 54.224 54.224 56.372 -2.148 RESID 31 (E): CB 27.361 27.361 30.483 -3.122 RESID 31 (E): H 7.901 7.901 8.404 -0.503 RESID 32 (M): N 126.504 126.504 125.795 0.709 RESID 32 (M): HA 4.297 4.297 4.250 0.047 RESID 32 (M): CA 50.919 50.919 52.239 -1.321 RESID 32 (M): CB 32.696 32.696 32.887 -0.191 RESID 32 (M): H 8.406 8.406 8.631 -0.225 RESID 33 (P): HA 4.191 4.191 4.291 -0.100 RESID 33 (P): CA 61.767 61.767 63.911 -2.144 RESID 33 (P): CB 30.026 30.026 31.790 -1.764 RESID 34 (N): N 107.313 107.313 114.793 -7.480 RESID 34 (N): HA 4.816 4.816 4.964 -0.148 RESID 34 (N): CA 49.972 49.972 51.750 -1.778 RESID 34 (N): CB 38.137 38.137 40.216 -2.079 RESID 34 (N): H 7.077 7.077 7.788 -0.711 RESID 35 (I): N 122.015 122.015 120.874 1.141 RESID 35 (I): HA 3.943 3.943 3.927 0.016 RESID 35 (I): CA 61.775 61.775 62.980 -1.205 RESID 35 (I): CB 36.390 36.390 38.523 -2.133 RESID 35 (I): H 9.109 9.109 8.837 0.272 RESID 36 (S): N 119.851 119.851 116.335 3.516 RESID 36 (S): HA 4.366 4.366 4.355 0.011 RESID 36 (S): CA 59.274 59.274 61.152 -1.878 RESID 36 (S): CB 59.818 59.818 62.624 -2.806 RESID 36 (S): H 8.936 8.936 8.449 0.487 RESID 37 (Y): N 122.338 122.338 122.818 -0.480 RESID 37 (Y): HA 4.203 4.203 4.125 0.078 RESID 37 (Y): CA 59.185 59.185 62.649 -3.464 RESID 37 (Y): CB 36.393 36.393 38.197 -1.804 RESID 37 (Y): H 7.808 7.808 8.279 -0.471 RESID 38 (A): N 120.761 120.761 120.859 -0.098 RESID 38 (A): HA 3.871 3.871 3.540 0.331 RESID 38 (A): CA 51.797 51.797 54.647 -2.849 RESID 38 (A): CB 16.656 16.656 17.599 -0.944 RESID 38 (A): H 7.364 7.364 7.825 -0.461 RESID 39 (W): N 115.813 115.813 118.944 -3.131 RESID 39 (W): HA 4.076 4.076 4.051 0.025 RESID 39 (W): CA 57.730 57.730 59.770 -2.040 RESID 39 (W): CB 27.712 27.712 29.332 -1.620 RESID 39 (W): H 7.134 7.134 7.349 -0.215 RESID 40 (K): N 117.209 117.209 119.602 -2.393 RESID 40 (K): HA 3.849 3.849 3.831 0.018 RESID 40 (K): CA 56.984 56.984 59.929 -2.945 RESID 40 (K): CB 29.989 29.989 32.013 -2.024 RESID 40 (K): H 8.091 8.091 8.389 -0.298 RESID 41 (E): N 119.521 119.521 119.591 -0.070 RESID 41 (E): HA 3.954 3.954 4.018 -0.064 RESID 41 (E): CA 55.902 55.902 59.314 -3.412 RESID 41 (E): CB 25.922 25.922 29.079 -3.157 RESID 41 (E): H 6.674 6.674 7.500 -0.826 RESID 42 (L): N 117.269 117.269 119.856 -2.587 RESID 42 (L): HA 3.887 3.887 4.023 -0.136 RESID 42 (L): CA 55.840 55.840 58.188 -2.348 RESID 42 (L): CB 39.838 39.838 41.722 -1.884 RESID 42 (L): H 7.866 7.866 8.458 -0.592 RESID 43 (K): N 117.633 117.633 119.604 -1.971 RESID 43 (K): HA 3.969 3.969 4.200 -0.231 RESID 43 (K): CA 56.007 56.007 59.662 -3.655 RESID 43 (K): CB 30.092 30.092 32.198 -2.106 RESID 43 (K): H 8.458 8.458 8.314 0.144 RESID 44 (E): N 120.906 120.906 118.850 2.056 RESID 44 (E): HA 3.843 3.843 4.070 -0.227 RESID 44 (E): CA 56.955 56.955 59.135 -2.180 RESID 44 (E): CB 26.855 26.855 29.590 -2.735 RESID 44 (E): H 8.013 8.013 8.051 -0.038 RESID 45 (Q): N 113.584 113.584 117.130 -3.546 RESID 45 (Q): HA 4.138 4.138 4.266 -0.128 RESID 45 (Q): CA 58.177 58.177 57.507 0.670 RESID 45 (Q): CB 27.536 27.536 29.789 -2.253 RESID 45 (Q): H 7.665 7.665 7.711 -0.046 RESID 46 (L): N 114.594 114.594 116.592 -1.998 RESID 46 (L): HA 4.470 4.470 4.319 0.151 RESID 46 (L): CA 51.929 51.929 55.959 -4.030 RESID 46 (L): CB 39.636 39.636 42.904 -3.268 RESID 46 (L): H 8.652 8.652 8.181 0.471 RESID 47 (G): N 110.084 110.084 105.362 4.722 RESID 47 (G): CA 41.839 41.839 44.418 -2.579 RESID 47 (G): H 7.642 7.642 7.684 -0.042 RESID 48 (E): N 118.535 118.535 123.575 -5.040 RESID 48 (E): HA 3.712 3.712 4.072 -0.360 RESID 48 (E): CA 56.422 56.422 58.438 -2.016 RESID 48 (E): CB 27.465 27.465 29.548 -2.083 RESID 48 (E): H 8.348 8.348 8.846 -0.498 RESID 49 (E): N 114.460 114.460 117.654 -3.194 RESID 49 (E): HA 4.373 4.373 4.310 0.063 RESID 49 (E): CA 54.413 54.413 56.808 -2.395 RESID 49 (E): CB 25.961 25.961 29.310 -3.349 RESID 49 (E): H 8.498 8.498 8.279 0.219 RESID 50 (I): N 121.524 121.524 121.361 0.163 RESID 50 (I): HA 4.102 4.102 3.897 0.205 RESID 50 (I): CA 57.703 57.703 62.777 -5.074 RESID 50 (I): CB 35.737 35.737 37.990 -2.253 RESID 50 (I): H 7.617 7.617 7.430 0.187 RESID 51 (D): N 119.881 119.881 119.930 -0.049 RESID 51 (D): HA 4.300 4.300 4.123 0.177 RESID 51 (D): CA 53.532 53.532 56.095 -2.563 RESID 51 (D): CB 37.198 37.198 39.382 -2.183 RESID 51 (D): H 7.926 7.926 8.487 -0.561 RESID 52 (S): N 113.164 113.164 114.880 -1.716 RESID 52 (S): HA 4.403 4.403 4.343 0.060 RESID 52 (S): CA 56.968 56.968 59.745 -2.777 RESID 52 (S): CB 61.183 61.183 63.270 -2.087 RESID 52 (S): H 7.888 7.888 7.932 -0.044 RESID 53 (K): N 120.411 120.411 119.606 0.805 RESID 53 (K): HA 4.454 4.454 4.445 0.009 RESID 53 (K): CA 53.813 53.813 55.948 -2.135 RESID 53 (K): CB 32.359 32.359 32.732 -0.373 RESID 53 (K): H 7.714 7.714 7.674 0.040 RESID 54 (V): N 116.701 116.701 116.707 -0.006 RESID 54 (V): HA 4.467 4.467 5.019 -0.552 RESID 54 (V): CA 59.565 59.565 59.434 0.131 RESID 54 (V): CB 30.833 30.833 34.769 -3.936 RESID 54 (V): H 7.041 7.041 7.473 -0.432 RESID 55 (K): N 125.891 125.891 124.557 1.334 RESID 55 (K): HA 4.748 4.748 4.383 0.365 RESID 55 (K): CA 51.602 51.602 56.950 -5.348 RESID 55 (K): CB 33.288 33.288 32.765 0.523 RESID 55 (K): H 9.138 9.138 9.239 -0.101 RESID 56 (G): N 109.312 109.312 106.870 2.442 RESID 56 (G): CA 44.716 44.716 44.703 0.014 RESID 56 (G): H 8.489 8.489 8.362 0.127 RESID 57 (M): N 118.391 118.391 118.518 -0.127 RESID 57 (M): HA 4.930 4.930 4.297 0.633 RESID 57 (M): CA 53.906 53.906 56.866 -2.960 RESID 57 (M): CB 30.841 30.841 32.992 -2.151 RESID 57 (M): H 8.039 8.039 8.039 -0.000 RESID 58 (V): N 124.257 124.257 117.260 6.997 RESID 58 (V): HA 4.449 4.449 4.736 -0.287 RESID 58 (V): CA 57.050 57.050 59.546 -2.496 RESID 58 (V): CB 33.856 33.856 34.995 -1.139 RESID 58 (V): H 8.780 8.780 8.888 -0.108 RESID 59 (F): N 120.512 120.512 122.266 -1.754 RESID 59 (F): HA 4.975 4.975 4.471 0.504 RESID 59 (F): CA 56.564 56.564 59.830 -3.266 RESID 59 (F): CB 37.690 37.690 39.597 -1.907 RESID 59 (F): H 8.432 8.432 8.604 -0.172 RESID 60 (L): N 120.934 120.934 124.042 -3.108 RESID 60 (L): HA 4.376 4.376 4.470 -0.094 RESID 60 (L): CA 51.227 51.227 54.539 -3.312 RESID 60 (L): CB 40.525 40.525 42.716 -2.191 RESID 60 (L): H 8.291 8.291 8.265 0.026 RESID 61 (K): N 122.117 122.117 120.306 1.811 RESID 61 (K): HA 3.981 3.981 4.265 -0.284 RESID 61 (K): CA 55.543 55.543 57.183 -1.640 RESID 61 (K): CB 29.642 29.642 32.347 -2.705 RESID 61 (K): H 8.371 8.371 8.473 -0.102 RESID 62 (G): N 114.590 114.590 107.467 7.123 RESID 62 (G): CA 42.972 42.972 44.384 -1.412 RESID 62 (G): H 8.870 8.870 7.730 1.140 RESID 63 (K): N 111.406 111.406 124.077 -12.671 RESID 63 (K): H 8.129 8.129 8.854 -0.725 RESID 64 (L): HA 4.466 4.466 5.056 -0.590 RESID 64 (L): CA 52.271 52.271 53.844 -1.573 RESID 64 (L): CB 38.456 38.456 42.511 -4.055 RESID 65 (G): N 105.164 105.164 105.106 0.058 RESID 65 (G): CA 42.592 42.592 45.555 -2.963 RESID 65 (G): H 7.375 7.375 7.533 -0.158 RESID 66 (V): N 111.490 111.490 118.204 -6.714 RESID 66 (V): HA 5.391 5.391 4.892 0.499 RESID 66 (V): CA 56.267 56.267 59.590 -3.323 RESID 66 (V): CB 34.051 34.051 35.620 -1.569 RESID 66 (V): H 9.127 9.127 8.797 0.330 RESID 67 (C): N 116.847 116.847 118.145 -1.298 RESID 67 (C): HA 5.494 5.494 5.601 -0.107 RESID 67 (C): CA 52.870 52.870 55.589 -2.719 RESID 67 (C): CB 28.485 28.485 31.839 -3.354 RESID 67 (C): H 8.914 8.914 9.035 -0.121 RESID 68 (F): N 116.013 116.013 114.695 1.318 RESID 68 (F): HA 4.640 4.640 4.818 -0.178 RESID 68 (F): CA 53.636 53.636 56.538 -2.902 RESID 68 (F): CB 36.964 36.964 40.594 -3.630 RESID 68 (F): H 8.118 8.118 8.797 -0.679 RESID 69 (D): N 119.562 119.562 122.163 -2.601 RESID 69 (D): HA 5.737 5.737 5.190 0.547 RESID 69 (D): CA 50.163 50.163 54.912 -4.749 RESID 69 (D): CB 40.589 40.589 42.576 -1.987 RESID 69 (D): H 8.999 8.999 8.562 0.437 RESID 70 (V): N 114.283 114.283 116.802 -2.519 RESID 70 (V): HA 5.334 5.334 5.308 0.026 RESID 70 (V): CA 54.964 54.964 57.528 -2.564 RESID 70 (V): CB 31.536 31.536 34.594 -3.058 RESID 70 (V): H 8.913 8.913 8.808 0.105 RESID 71 (P): HA 4.227 4.227 3.529 0.698 RESID 71 (P): CA 59.838 59.838 61.503 -1.665 RESID 71 (P): CB 29.473 29.473 31.820 -2.347 RESID 72 (T): N 121.039 121.039 119.909 1.130 RESID 72 (T): HA 3.597 3.597 3.787 -0.190 RESID 72 (T): CA 63.671 63.671 67.199 -3.528 RESID 72 (T): CB 65.826 65.826 68.150 -2.324 RESID 72 (T): H 8.235 8.235 8.128 0.107 RESID 73 (A): N 120.196 120.196 118.863 1.333 RESID 73 (A): HA 4.143 4.143 4.138 0.005 RESID 73 (A): CA 51.471 51.471 53.459 -1.988 RESID 73 (A): CB 16.095 16.095 18.074 -1.979 RESID 73 (A): H 8.466 8.466 8.470 -0.003 RESID 74 (S): N 112.214 112.214 112.181 0.033 RESID 74 (S): HA 4.552 4.552 4.628 -0.076 RESID 74 (S): CA 57.492 57.492 58.967 -1.475 RESID 74 (S): CB 62.101 62.101 64.442 -2.341 RESID 74 (S): H 8.019 8.019 7.733 0.286 RESID 75 (V): N 121.652 121.652 124.062 -2.410 RESID 75 (V): HA 3.255 3.255 3.556 -0.301 RESID 75 (V): CA 65.007 65.007 66.872 -1.865 RESID 75 (V): CB 29.350 29.350 31.709 -2.359 RESID 75 (V): H 7.222 7.222 8.255 -1.033 RESID 76 (T): N 113.812 113.812 112.223 1.589 RESID 76 (T): HA 3.963 3.963 4.217 -0.254 RESID 76 (T): CA 63.804 63.804 64.299 -0.495 RESID 76 (T): CB 65.567 65.567 68.586 -3.019 RESID 76 (T): H 8.107 8.107 7.523 0.584 RESID 77 (E): N 121.634 121.634 121.901 -0.267 RESID 77 (E): HA 4.033 4.033 4.261 -0.228 RESID 77 (E): CA 56.356 56.356 59.038 -2.682 RESID 77 (E): CB 27.032 27.032 30.099 -3.067 RESID 77 (E): H 7.737 7.737 7.702 0.035 RESID 78 (I): N 119.383 119.383 120.736 -1.353 RESID 78 (I): HA 3.611 3.611 3.577 0.034 RESID 78 (I): CA 63.089 63.089 65.797 -2.708 RESID 78 (I): CB 35.616 35.616 37.921 -2.305 RESID 78 (I): H 7.694 7.694 8.454 -0.760 RESID 79 (Q): N 116.015 116.015 115.317 0.698 RESID 79 (Q): HA 3.928 3.928 4.091 -0.163 RESID 79 (Q): CA 56.668 56.668 58.260 -1.592 RESID 79 (Q): CB 26.407 26.407 28.064 -1.657 RESID 79 (Q): H 8.319 8.319 7.880 0.439 RESID 80 (E): N 116.824 116.824 118.451 -1.627 RESID 80 (E): HA 4.067 4.067 4.276 -0.209 RESID 80 (E): CA 55.591 55.591 58.392 -2.801 RESID 80 (E): CB 27.429 27.429 30.114 -2.685 RESID 80 (E): H 7.884 7.884 7.893 -0.009 RESID 81 (K): N 118.113 118.113 117.066 1.047 RESID 81 (K): HA 4.194 4.194 4.340 -0.146 RESID 81 (K): CA 54.843 54.843 56.720 -1.877 RESID 81 (K): CB 32.776 32.776 32.724 0.053 RESID 81 (K): H 7.396 7.396 7.938 -0.542 RESID 82 (W): N 119.572 119.572 120.439 -0.867 RESID 82 (W): HA 4.112 4.112 4.785 -0.673 RESID 82 (W): CA 55.919 55.919 56.550 -0.631 RESID 82 (W): CB 27.453 27.453 32.640 -5.187 RESID 82 (W): H 7.966 7.966 7.357 0.609 RESID 83 (H): N 126.139 126.139 118.144 7.995 RESID 83 (H): HA 4.664 4.664 4.901 -0.237 RESID 83 (H): CA 51.655 51.655 54.782 -3.127 RESID 83 (H): CB 28.017 28.017 32.836 -4.819 RESID 83 (H): H 8.566 8.566 7.325 1.241 RESID 84 (D): N 125.751 125.751 124.194 1.557 RESID 84 (D): HA 4.999 4.999 5.080 -0.081 RESID 84 (D): CA 52.619 52.619 54.633 -2.014 RESID 84 (D): CB 39.741 39.741 39.901 -0.160 RESID 84 (D): H 8.913 8.913 8.552 0.361 RESID 85 (S): N 116.332 116.332 118.995 -2.663 RESID 85 (S): HA 4.924 4.924 4.628 0.296 RESID 85 (S): CA 53.657 53.657 57.809 -4.152 RESID 85 (S): CB 64.982 64.982 65.456 -0.474 RESID 85 (S): H 9.621 9.621 8.058 1.563 RESID 86 (R): N 118.680 118.680 120.682 -2.002 RESID 86 (R): HA 4.058 4.058 3.932 0.126 RESID 86 (R): CA 55.847 55.847 59.322 -3.475 RESID 86 (R): CB 27.132 27.132 29.513 -2.381 RESID 86 (R): H 8.695 8.695 8.934 -0.239 RESID 87 (R): N 117.323 117.323 117.437 -0.114 RESID 87 (R): HA 4.276 4.276 4.493 -0.217 RESID 87 (R): CA 53.989 53.989 55.882 -1.893 RESID 87 (R): CB 29.582 29.582 33.512 -3.930 RESID 87 (R): H 7.710 7.710 8.280 -0.570 RESID 88 (W): N 115.976 115.976 119.633 -3.657 RESID 88 (W): HA 5.877 5.877 5.420 0.457 RESID 88 (W): CA 52.411 52.411 56.491 -4.080 RESID 88 (W): CB 32.110 32.110 32.853 -0.743 RESID 88 (W): H 7.374 7.374 8.483 -1.109 RESID 89 (Q): N 118.426 118.426 120.441 -2.015 RESID 89 (Q): HA 5.527 5.527 4.955 0.572 RESID 89 (Q): CA 52.665 52.665 54.797 -2.132 RESID 89 (Q): CB 29.926 29.926 31.609 -1.683 RESID 89 (Q): H 8.803 8.803 8.701 0.102 RESID 90 (L): N 127.680 127.680 126.351 1.329 RESID 90 (L): HA 5.229 5.229 4.723 0.506 RESID 90 (L): CA 50.846 50.846 54.061 -3.215 RESID 90 (L): CB 39.965 39.965 41.315 -1.350 RESID 90 (L): H 8.518 8.518 8.786 -0.268 RESID 91 (S): N 121.513 121.513 120.418 1.095 RESID 91 (S): HA 4.639 4.639 4.747 -0.108 RESID 91 (S): CA 54.241 54.241 57.175 -2.934 RESID 91 (S): CB 63.274 63.274 65.030 -1.756 RESID 91 (S): H 8.979 8.979 8.612 0.367 RESID 92 (V): N 120.290 120.290 120.279 0.011 RESID 92 (V): HA 4.116 4.116 4.093 0.023 RESID 92 (V): CA 59.889 59.889 59.112 0.777 RESID 92 (V): CB 30.225 30.225 34.686 -4.461 RESID 92 (V): H 8.277 8.277 8.206 0.071 RESID 93 (A): N 130.076 130.076 128.554 1.522 RESID 93 (A): HA 4.179 4.179 4.303 -0.124 RESID 93 (A): CA 50.193 50.193 53.101 -2.908 RESID 93 (A): CB 16.620 16.620 18.956 -2.336 RESID 93 (A): H 8.521 8.521 8.413 0.108 RESID 94 (T): N 113.705 113.705 114.406 -0.701 RESID 94 (T): HA 4.190 4.190 4.253 -0.063 RESID 94 (T): CA 65.409 65.409 63.086 2.324 RESID 94 (T): CB 67.702 67.702 68.926 -1.224 RESID 94 (T): H 8.099 8.099 8.651 -0.552 N HA C CA CB H RESID 4 (S): -0.642 -0.302 ----- -1.936 -3.675 -0.016 RESID 5 (G): 3.959 ----- ----- -2.657 ----- -0.616 RESID 6 (A): 1.901 -0.392 ----- -1.764 -3.291 0.375 RESID 7 (T): -0.686 -0.120 ----- -2.382 -1.981 0.028 RESID 8 (S): -1.142 -0.053 ----- -2.886 -0.621 -0.481 RESID 9 (V): 2.439 -0.026 ----- -1.898 -0.722 0.219 RESID 10 (D): 1.302 0.035 ----- -3.606 -2.672 0.649 RESID 11 (Q): -1.479 -0.263 ----- -1.892 -3.645 -0.057 RESID 12 (R): -2.484 -0.299 ----- 3.358 -2.786 -0.733 RESID 13 (S): 9.699 -0.196 ----- -1.204 -3.837 0.787 RESID 14 (L): -5.856 -0.175 ----- -3.404 -2.003 -0.218 RESID 15 (I): 4.972 -0.419 ----- -1.442 -1.198 0.385 RESID 16 (N): 1.372 0.195 ----- ----- -2.213 -0.077 RESID 17 (S): 4.599 -0.194 ----- -2.315 -2.693 0.218 RESID 18 (N): 1.876 -0.038 ----- ----- -2.817 0.546 RESID 19 (V): -0.069 0.058 ----- -2.524 -0.431 0.107 RESID 20 (G): -3.380 ----- ----- -2.534 ----- 0.183 RESID 21 (F): -0.615 -0.042 ----- -3.797 -2.185 -0.363 RESID 22 (V): -2.912 -0.217 ----- -2.153 -2.572 0.328 RESID 23 (T): 1.155 0.447 ----- -4.460 -2.835 -0.409 RESID 24 (M): 2.900 -0.017 ----- -3.520 -3.974 0.415 RESID 25 (I): -1.642 -0.115 ----- -2.336 -1.936 -0.337 RESID 26 (L): 1.390 -0.040 ----- -3.381 -1.626 -0.339 RESID 27 (Q): 2.995 0.246 ----- ----- -0.541 0.938 RESID 28 (C): 2.469 0.347 ----- -2.469 -0.438 0.265 RESID 29 (S): 2.836 -0.192 ----- -2.594 -2.670 0.344 RESID 30 (I): 3.196 -0.077 ----- -2.155 -1.942 0.384 RESID 31 (E): -2.567 -0.771 ----- -2.148 -3.122 -0.503 RESID 32 (M): 0.709 0.047 ----- -1.321 -0.191 -0.225 RESID 33 (P): ----- -0.100 ----- -2.144 -1.764 ----- RESID 34 (N): -7.480 -0.148 ----- -1.778 -2.079 -0.711 RESID 35 (I): 1.141 0.016 ----- -1.205 -2.133 0.272 RESID 36 (S): 3.516 0.011 ----- -1.878 -2.806 0.487 RESID 37 (Y): -0.480 0.078 ----- -3.464 -1.804 -0.471 RESID 38 (A): -0.098 0.331 ----- -2.849 -0.944 -0.461 RESID 39 (W): -3.131 0.025 ----- -2.040 -1.620 -0.215 RESID 40 (K): -2.393 0.018 ----- -2.945 -2.024 -0.298 RESID 41 (E): -0.070 -0.064 ----- -3.412 -3.157 -0.826 RESID 42 (L): -2.587 -0.136 ----- -2.348 -1.884 -0.592 RESID 43 (K): -1.971 -0.231 ----- -3.655 -2.106 0.144 RESID 44 (E): 2.056 -0.227 ----- -2.180 -2.735 -0.038 RESID 45 (Q): -3.546 -0.128 ----- 0.670 -2.253 -0.046 RESID 46 (L): -1.998 0.151 ----- -4.030 -3.268 0.471 RESID 47 (G): 4.722 ----- ----- -2.579 ----- -0.042 RESID 48 (E): -5.040 -0.360 ----- -2.016 -2.083 -0.498 RESID 49 (E): -3.194 0.063 ----- -2.395 -3.349 0.219 RESID 50 (I): 0.163 0.205 ----- -5.074 -2.253 0.187 RESID 51 (D): -0.049 0.177 ----- -2.563 -2.183 -0.561 RESID 52 (S): -1.716 0.060 ----- -2.777 -2.087 -0.044 RESID 53 (K): 0.805 0.009 ----- -2.135 -0.373 0.040 RESID 54 (V): -0.006 -0.552 ----- 0.131 -3.936 -0.432 RESID 55 (K): 1.334 0.365 ----- -5.348 0.523 -0.101 RESID 56 (G): 2.442 ----- ----- 0.014 ----- 0.127 RESID 57 (M): -0.127 0.633 ----- -2.960 -2.151 -0.000 RESID 58 (V): 6.997 -0.287 ----- -2.496 -1.139 -0.108 RESID 59 (F): -1.754 0.504 ----- -3.266 -1.907 -0.172 RESID 60 (L): -3.108 -0.094 ----- -3.312 -2.191 0.026 RESID 61 (K): 1.811 -0.284 ----- -1.640 -2.705 -0.102 RESID 62 (G): 7.123 ----- ----- -1.412 ----- 1.140 RESID 63 (K): -12.671 ----- ----- ----- ----- -0.725 RESID 64 (L): ----- -0.590 ----- -1.573 -4.055 ----- RESID 65 (G): 0.058 ----- ----- -2.963 ----- -0.158 RESID 66 (V): -6.714 0.499 ----- -3.323 -1.569 0.330 RESID 67 (C): -1.298 -0.107 ----- -2.719 -3.354 -0.121 RESID 68 (F): 1.318 -0.178 ----- -2.902 -3.630 -0.679 RESID 69 (D): -2.601 0.547 ----- -4.749 -1.987 0.437 RESID 70 (V): -2.519 0.026 ----- -2.564 -3.058 0.105 RESID 71 (P): ----- 0.698 ----- -1.665 -2.347 ----- RESID 72 (T): 1.130 -0.190 ----- -3.528 -2.324 0.107 RESID 73 (A): 1.333 0.005 ----- -1.988 -1.979 -0.003 RESID 74 (S): 0.033 -0.076 ----- -1.475 -2.341 0.286 RESID 75 (V): -2.410 -0.301 ----- -1.865 -2.359 -1.033 RESID 76 (T): 1.589 -0.254 ----- -0.495 -3.019 0.584 RESID 77 (E): -0.267 -0.228 ----- -2.682 -3.067 0.035 RESID 78 (I): -1.353 0.034 ----- -2.708 -2.305 -0.760 RESID 79 (Q): 0.698 -0.163 ----- -1.592 -1.657 0.439 RESID 80 (E): -1.627 -0.209 ----- -2.801 -2.685 -0.009 RESID 81 (K): 1.047 -0.146 ----- -1.877 0.053 -0.542 RESID 82 (W): -0.867 -0.673 ----- -0.631 -5.187 0.609 RESID 83 (H): 7.995 -0.237 ----- -3.127 -4.819 1.241 RESID 84 (D): 1.557 -0.081 ----- -2.014 -0.160 0.361 RESID 85 (S): -2.663 0.296 ----- -4.152 -0.474 1.563 RESID 86 (R): -2.002 0.126 ----- -3.475 -2.381 -0.239 RESID 87 (R): -0.114 -0.217 ----- -1.893 -3.930 -0.570 RESID 88 (W): -3.657 0.457 ----- -4.080 -0.743 -1.109 RESID 89 (Q): -2.015 0.572 ----- -2.132 -1.683 0.102 RESID 90 (L): 1.329 0.506 ----- -3.215 -1.350 -0.268 RESID 91 (S): 1.095 -0.108 ----- -2.934 -1.756 0.367 RESID 92 (V): 0.011 0.023 ----- 0.777 -4.461 0.071 RESID 93 (A): 1.522 -0.124 ----- -2.908 -2.336 0.108 RESID 94 (T): -0.701 -0.063 ----- 2.324 -1.224 -0.552 DATA CS_STAT_INFO N RMS: 3.292 ppm Count: 89 Average Difference: -0.026 +/- 3.311 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 85 Average Difference: 0.036 +/- 0.287 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: 2.704 ppm Count: 88 Average Difference: 2.343 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 2.502 ppm Count: 85 Average Difference: 2.239 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 89 Average Difference: 0.010 +/- 0.485 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 123.951 -0.329 RESID 3 (I): HA 4.115 4.115 4.425 -0.310 RESID 3 (I): CA 58.302 58.302 61.203 -2.901 RESID 3 (I): CB 36.212 36.212 39.261 -3.049 RESID 3 (I): H 8.271 8.271 8.420 -0.149 RESID 4 (S): N 120.605 120.605 123.729 -3.124 RESID 4 (S): HA 4.368 4.368 4.624 -0.256 RESID 4 (S): CA 55.796 55.796 57.846 -2.050 RESID 4 (S): CB 60.945 60.945 64.159 -3.214 RESID 4 (S): H 8.425 8.425 8.698 -0.273 RESID 5 (G): N 111.455 111.455 111.477 -0.022 RESID 5 (G): CA 42.781 42.781 44.446 -1.665 RESID 5 (G): H 8.406 8.406 8.083 0.323 RESID 6 (A): N 123.660 123.660 122.412 1.248 RESID 6 (A): HA 4.319 4.319 4.687 -0.368 RESID 6 (A): CA 49.894 49.894 52.561 -2.667 RESID 6 (A): CB 16.928 16.928 19.406 -2.478 RESID 6 (A): H 8.103 8.103 8.273 -0.170 RESID 7 (T): N 113.014 113.014 112.220 0.794 RESID 7 (T): HA 4.309 4.309 4.607 -0.298 RESID 7 (T): CA 58.886 58.886 61.343 -2.457 RESID 7 (T): CB 67.461 67.461 70.371 -2.910 RESID 7 (T): H 8.108 8.108 7.662 0.446 RESID 8 (S): N 118.032 118.032 114.292 3.740 RESID 8 (S): HA 4.434 4.434 4.686 -0.252 RESID 8 (S): CA 55.537 55.537 57.711 -2.174 RESID 8 (S): CB 61.305 61.305 65.239 -3.934 RESID 8 (S): H 8.222 8.222 8.357 -0.135 RESID 9 (V): N 121.129 121.129 123.730 -2.601 RESID 9 (V): HA 4.022 4.022 4.384 -0.362 RESID 9 (V): CA 60.014 60.014 62.306 -2.292 RESID 9 (V): CB 30.139 30.139 31.129 -0.990 RESID 9 (V): H 8.098 8.098 8.432 -0.334 RESID 10 (D): N 123.102 123.102 125.862 -2.760 RESID 10 (D): HA 4.503 4.503 4.889 -0.386 RESID 10 (D): CA 51.635 51.635 54.405 -2.770 RESID 10 (D): CB 38.671 38.671 40.713 -2.042 RESID 10 (D): H 8.242 8.242 8.177 0.065 RESID 11 (Q): N 121.449 121.449 120.608 0.841 RESID 11 (Q): HA 4.165 4.165 4.471 -0.306 RESID 11 (Q): CA 53.773 53.773 55.658 -1.885 RESID 11 (Q): CB 26.558 26.558 30.472 -3.914 RESID 11 (Q): H 8.247 8.247 8.199 0.048 RESID 12 (R): N 121.029 121.029 122.275 -1.246 RESID 12 (R): HA 4.227 4.227 4.692 -0.465 RESID 12 (R): CA 59.634 59.634 55.910 3.724 RESID 12 (R): CB 28.284 28.284 31.705 -3.421 RESID 12 (R): H 8.215 8.215 8.605 -0.390 RESID 13 (S): N 121.168 121.168 115.084 6.084 RESID 13 (S): HA 4.327 4.327 4.618 -0.291 RESID 13 (S): CA 56.317 56.317 57.514 -1.197 RESID 13 (S): CB 61.153 61.153 65.642 -4.489 RESID 13 (S): H 8.483 8.483 8.010 0.473 RESID 14 (L): N 115.731 115.731 123.338 -7.607 RESID 14 (L): HA 4.247 4.247 4.391 -0.144 RESID 14 (L): CA 52.873 52.873 56.065 -3.192 RESID 14 (L): CB 39.689 39.689 40.644 -0.955 RESID 14 (L): H 8.124 8.124 8.829 -0.705 RESID 15 (I): N 119.991 119.991 113.710 6.281 RESID 15 (I): HA 3.997 3.997 4.410 -0.413 RESID 15 (I): CA 58.840 58.840 60.288 -1.448 RESID 15 (I): CB 36.205 36.205 38.798 -2.593 RESID 15 (I): H 7.859 7.859 7.722 0.137 RESID 16 (N): N 120.780 120.780 122.681 -1.901 RESID 16 (N): HA 4.713 4.713 4.468 0.245 RESID 16 (N): CB 36.453 36.453 38.466 -2.013 RESID 16 (N): H 8.014 8.014 8.246 -0.232 RESID 17 (S): N 115.640 115.640 113.498 2.142 RESID 17 (S): HA 4.300 4.300 4.563 -0.263 RESID 17 (S): CA 56.001 56.001 58.710 -2.709 RESID 17 (S): CB 60.894 60.894 62.617 -1.722 RESID 17 (S): H 8.121 8.121 7.658 0.463 RESID 18 (N): N 121.876 121.876 121.480 0.396 RESID 18 (N): HA 4.731 4.731 4.817 -0.086 RESID 18 (N): CB 36.293 36.293 40.025 -3.732 RESID 18 (N): H 8.376 8.376 8.491 -0.115 RESID 19 (V): N 120.480 120.480 120.065 0.415 RESID 19 (V): HA 4.029 4.029 4.321 -0.292 RESID 19 (V): CA 60.348 60.348 60.319 0.029 RESID 19 (V): CB 29.903 29.903 32.965 -3.062 RESID 19 (V): H 8.022 8.022 7.873 0.149 RESID 20 (G): N 112.265 112.265 115.526 -3.261 RESID 20 (G): CA 42.698 42.698 46.079 -3.381 RESID 20 (G): H 8.567 8.567 8.392 0.175 RESID 21 (F): N 119.701 119.701 119.896 -0.195 RESID 21 (F): HA 5.133 5.133 5.620 -0.487 RESID 21 (F): CA 54.358 54.358 56.918 -2.560 RESID 21 (F): CB 40.894 40.894 43.724 -2.830 RESID 21 (F): H 7.917 7.917 8.488 -0.571 RESID 22 (V): N 120.733 120.733 119.011 1.722 RESID 22 (V): HA 4.261 4.261 4.455 -0.194 RESID 22 (V): CA 57.972 57.972 60.319 -2.347 RESID 22 (V): CB 33.078 33.078 36.463 -3.385 RESID 22 (V): H 9.221 9.221 9.143 0.078 RESID 23 (T): N 123.388 123.388 119.708 3.680 RESID 23 (T): HA 4.967 4.967 4.821 0.146 RESID 23 (T): CA 59.731 59.731 63.313 -3.582 RESID 23 (T): CB 66.715 66.715 69.768 -3.053 RESID 23 (T): H 8.403 8.403 8.607 -0.204 RESID 24 (M): N 125.957 125.957 121.652 4.305 RESID 24 (M): HA 4.702 4.702 5.091 -0.389 RESID 24 (M): CA 51.056 51.056 53.992 -2.936 RESID 24 (M): CB 32.115 32.115 36.178 -4.064 RESID 24 (M): H 9.289 9.289 8.808 0.481 RESID 25 (I): N 117.652 117.652 118.010 -0.358 RESID 25 (I): HA 4.399 4.399 4.603 -0.204 RESID 25 (I): CA 56.759 56.759 58.978 -2.219 RESID 25 (I): CB 37.870 37.870 40.783 -2.913 RESID 25 (I): H 8.572 8.572 7.951 0.621 RESID 26 (L): N 130.281 130.281 124.132 6.149 RESID 26 (L): HA 5.214 5.214 4.708 0.506 RESID 26 (L): CA 50.111 50.111 53.443 -3.332 RESID 26 (L): CB 41.363 41.363 46.035 -4.671 RESID 26 (L): H 8.901 8.901 8.744 0.157 RESID 27 (Q): N 125.400 125.400 120.787 4.613 RESID 27 (Q): HA 4.773 4.773 4.936 -0.163 RESID 27 (Q): CB 29.511 29.511 32.357 -2.846 RESID 27 (Q): H 9.330 9.330 8.488 0.842 RESID 28 (C): N 124.065 124.065 122.171 1.894 RESID 28 (C): HA 5.123 5.123 4.505 0.618 RESID 28 (C): CA 53.035 53.035 55.985 -2.950 RESID 28 (C): CB 29.179 29.179 30.019 -0.840 RESID 28 (C): H 8.585 8.585 8.561 0.024 RESID 29 (S): N 121.076 121.076 122.473 -1.397 RESID 29 (S): HA 4.160 4.160 4.296 -0.136 RESID 29 (S): CA 57.073 57.073 59.792 -2.719 RESID 29 (S): CB 60.725 60.725 61.444 -0.719 RESID 29 (S): H 8.519 8.519 8.845 -0.326 RESID 30 (I): N 117.987 117.987 114.481 3.506 RESID 30 (I): HA 4.308 4.308 4.386 -0.078 RESID 30 (I): CA 56.581 56.581 58.419 -1.838 RESID 30 (I): CB 39.391 39.391 41.487 -2.096 RESID 30 (I): H 7.343 7.343 7.291 0.052 RESID 31 (E): N 119.585 119.585 124.382 -4.797 RESID 31 (E): HA 3.678 3.678 4.416 -0.738 RESID 31 (E): CA 54.224 54.224 56.349 -2.125 RESID 31 (E): CB 27.361 27.361 30.329 -2.969 RESID 31 (E): H 7.901 7.901 8.418 -0.517 RESID 32 (M): N 126.504 126.504 126.995 -0.491 RESID 32 (M): HA 4.297 4.297 4.508 -0.211 RESID 32 (M): CA 50.919 50.919 52.505 -1.586 RESID 32 (M): CB 32.696 32.696 32.892 -0.197 RESID 32 (M): H 8.406 8.406 8.080 0.326 RESID 33 (P): HA 4.191 4.191 4.364 -0.173 RESID 33 (P): CA 61.767 61.767 64.051 -2.284 RESID 33 (P): CB 30.026 30.026 31.969 -1.943 RESID 34 (N): N 107.313 107.313 114.979 -7.666 RESID 34 (N): HA 4.816 4.816 5.032 -0.216 RESID 34 (N): CA 49.972 49.972 51.967 -1.995 RESID 34 (N): CB 38.137 38.137 41.033 -2.896 RESID 34 (N): H 7.077 7.077 8.165 -1.088 RESID 35 (I): N 122.015 122.015 121.011 1.004 RESID 35 (I): HA 3.943 3.943 3.975 -0.032 RESID 35 (I): CA 61.775 61.775 62.877 -1.102 RESID 35 (I): CB 36.390 36.390 38.570 -2.180 RESID 35 (I): H 9.109 9.109 8.924 0.185 RESID 36 (S): N 119.851 119.851 116.135 3.716 RESID 36 (S): HA 4.366 4.366 4.543 -0.177 RESID 36 (S): CA 59.274 59.274 61.997 -2.723 RESID 36 (S): CB 59.818 59.818 62.355 -2.537 RESID 36 (S): H 8.936 8.936 8.634 0.302 RESID 37 (Y): N 122.338 122.338 121.700 0.638 RESID 37 (Y): HA 4.203 4.203 4.221 -0.018 RESID 37 (Y): CA 59.185 59.185 62.525 -3.340 RESID 37 (Y): CB 36.393 36.393 38.167 -1.774 RESID 37 (Y): H 7.808 7.808 7.963 -0.155 RESID 38 (A): N 120.761 120.761 121.644 -0.883 RESID 38 (A): HA 3.871 3.871 3.819 0.052 RESID 38 (A): CA 51.797 51.797 54.780 -2.983 RESID 38 (A): CB 16.656 16.656 17.785 -1.129 RESID 38 (A): H 7.364 7.364 7.851 -0.487 RESID 39 (W): N 115.813 115.813 118.686 -2.873 RESID 39 (W): HA 4.076 4.076 4.105 -0.029 RESID 39 (W): CA 57.730 57.730 60.309 -2.579 RESID 39 (W): CB 27.712 27.712 29.167 -1.455 RESID 39 (W): H 7.134 7.134 7.746 -0.612 RESID 40 (K): N 117.209 117.209 118.241 -1.032 RESID 40 (K): HA 3.849 3.849 3.927 -0.078 RESID 40 (K): CA 56.984 56.984 60.019 -3.035 RESID 40 (K): CB 29.989 29.989 31.907 -1.919 RESID 40 (K): H 8.091 8.091 8.611 -0.520 RESID 41 (E): N 119.521 119.521 119.240 0.281 RESID 41 (E): HA 3.954 3.954 3.904 0.050 RESID 41 (E): CA 55.902 55.902 59.061 -3.159 RESID 41 (E): CB 25.922 25.922 28.768 -2.846 RESID 41 (E): H 6.674 6.674 7.316 -0.642 RESID 42 (L): N 117.269 117.269 120.115 -2.846 RESID 42 (L): HA 3.887 3.887 4.123 -0.236 RESID 42 (L): CA 55.840 55.840 58.064 -2.224 RESID 42 (L): CB 39.838 39.838 41.890 -2.052 RESID 42 (L): H 7.866 7.866 8.032 -0.166 RESID 43 (K): N 117.633 117.633 118.588 -0.955 RESID 43 (K): HA 3.969 3.969 4.172 -0.203 RESID 43 (K): CA 56.007 56.007 58.979 -2.972 RESID 43 (K): CB 30.092 30.092 32.226 -2.134 RESID 43 (K): H 8.458 8.458 8.265 0.193 RESID 44 (E): N 120.906 120.906 116.745 4.161 RESID 44 (E): HA 3.843 3.843 4.104 -0.261 RESID 44 (E): CA 56.955 56.955 58.647 -1.692 RESID 44 (E): CB 26.855 26.855 29.645 -2.790 RESID 44 (E): H 8.013 8.013 7.786 0.227 RESID 45 (Q): N 113.584 113.584 115.614 -2.030 RESID 45 (Q): HA 4.138 4.138 4.383 -0.245 RESID 45 (Q): CA 58.177 58.177 55.854 2.323 RESID 45 (Q): CB 27.536 27.536 30.425 -2.889 RESID 45 (Q): H 7.665 7.665 7.597 0.068 RESID 46 (L): N 114.594 114.594 118.200 -3.606 RESID 46 (L): HA 4.470 4.470 4.541 -0.071 RESID 46 (L): CA 51.929 51.929 54.327 -2.398 RESID 46 (L): CB 39.636 39.636 43.089 -3.453 RESID 46 (L): H 8.652 8.652 8.039 0.613 RESID 47 (G): N 110.084 110.084 107.547 2.537 RESID 47 (G): CA 41.839 41.839 44.526 -2.687 RESID 47 (G): H 7.642 7.642 7.292 0.350 RESID 48 (E): N 118.535 118.535 122.088 -3.553 RESID 48 (E): HA 3.712 3.712 3.841 -0.129 RESID 48 (E): CA 56.422 56.422 59.245 -2.823 RESID 48 (E): CB 27.465 27.465 29.736 -2.271 RESID 48 (E): H 8.348 8.348 8.848 -0.500 RESID 49 (E): N 114.460 114.460 117.001 -2.541 RESID 49 (E): HA 4.373 4.373 4.213 0.160 RESID 49 (E): CA 54.413 54.413 56.666 -2.253 RESID 49 (E): CB 25.961 25.961 28.683 -2.722 RESID 49 (E): H 8.498 8.498 8.310 0.188 RESID 50 (I): N 121.524 121.524 121.713 -0.189 RESID 50 (I): HA 4.102 4.102 3.718 0.384 RESID 50 (I): CA 57.703 57.703 63.403 -5.700 RESID 50 (I): CB 35.737 35.737 38.232 -2.495 RESID 50 (I): H 7.617 7.617 7.336 0.281 RESID 51 (D): N 119.881 119.881 119.350 0.531 RESID 51 (D): HA 4.300 4.300 4.288 0.012 RESID 51 (D): CA 53.532 53.532 56.829 -3.297 RESID 51 (D): CB 37.198 37.198 38.843 -1.645 RESID 51 (D): H 7.926 7.926 8.442 -0.516 RESID 52 (S): N 113.164 113.164 115.629 -2.465 RESID 52 (S): HA 4.403 4.403 4.158 0.245 RESID 52 (S): CA 56.968 56.968 60.572 -3.604 RESID 52 (S): CB 61.183 61.183 62.857 -1.674 RESID 52 (S): H 7.888 7.888 7.657 0.231 RESID 53 (K): N 120.411 120.411 119.330 1.081 RESID 53 (K): HA 4.454 4.454 4.316 0.138 RESID 53 (K): CA 53.813 53.813 57.214 -3.401 RESID 53 (K): CB 32.359 32.359 33.460 -1.101 RESID 53 (K): H 7.714 7.714 7.976 -0.262 RESID 54 (V): N 116.701 116.701 119.013 -2.312 RESID 54 (V): HA 4.467 4.467 3.909 0.558 RESID 54 (V): CA 59.565 59.565 62.933 -3.368 RESID 54 (V): CB 30.833 30.833 32.410 -1.577 RESID 54 (V): H 7.041 7.041 7.474 -0.433 RESID 55 (K): N 125.891 125.891 124.761 1.130 RESID 55 (K): HA 4.748 4.748 4.436 0.312 RESID 55 (K): CA 51.602 51.602 54.971 -3.369 RESID 55 (K): CB 33.288 33.288 33.446 -0.158 RESID 55 (K): H 9.138 9.138 8.163 0.975 RESID 56 (G): N 109.312 109.312 108.547 0.765 RESID 56 (G): CA 44.716 44.716 44.566 0.149 RESID 56 (G): H 8.489 8.489 8.573 -0.084 RESID 57 (M): N 118.391 118.391 127.661 -9.270 RESID 57 (M): HA 4.930 4.930 4.487 0.443 RESID 57 (M): CA 53.906 53.906 56.903 -2.997 RESID 57 (M): CB 30.841 30.841 33.277 -2.436 RESID 57 (M): H 8.039 8.039 7.914 0.125 RESID 58 (V): N 124.257 124.257 119.285 4.972 RESID 58 (V): HA 4.449 4.449 4.702 -0.253 RESID 58 (V): CA 57.050 57.050 59.947 -2.897 RESID 58 (V): CB 33.856 33.856 34.833 -0.977 RESID 58 (V): H 8.780 8.780 8.848 -0.068 RESID 59 (F): N 120.512 120.512 121.070 -0.558 RESID 59 (F): HA 4.975 4.975 4.548 0.427 RESID 59 (F): CA 56.564 56.564 59.355 -2.791 RESID 59 (F): CB 37.690 37.690 39.939 -2.249 RESID 59 (F): H 8.432 8.432 8.464 -0.032 RESID 60 (L): N 120.934 120.934 121.396 -0.462 RESID 60 (L): HA 4.376 4.376 4.732 -0.356 RESID 60 (L): CA 51.227 51.227 53.507 -2.280 RESID 60 (L): CB 40.525 40.525 44.483 -3.958 RESID 60 (L): H 8.291 8.291 8.525 -0.234 RESID 61 (K): N 122.117 122.117 121.857 0.260 RESID 61 (K): HA 3.981 3.981 4.120 -0.139 RESID 61 (K): CA 55.543 55.543 57.347 -1.804 RESID 61 (K): CB 29.642 29.642 32.386 -2.744 RESID 61 (K): H 8.371 8.371 8.708 -0.337 RESID 62 (G): N 114.590 114.590 113.335 1.255 RESID 62 (G): CA 42.972 42.972 44.658 -1.686 RESID 62 (G): H 8.870 8.870 8.588 0.282 RESID 63 (K): N 111.406 111.406 117.197 -5.791 RESID 63 (K): H 8.129 8.129 7.979 0.150 RESID 64 (L): HA 4.466 4.466 4.865 -0.399 RESID 64 (L): CA 52.271 52.271 54.080 -1.809 RESID 64 (L): CB 38.456 38.456 42.313 -3.857 RESID 65 (G): N 105.164 105.164 105.536 -0.372 RESID 65 (G): CA 42.592 42.592 45.529 -2.937 RESID 65 (G): H 7.375 7.375 7.531 -0.156 RESID 66 (V): N 111.490 111.490 117.784 -6.294 RESID 66 (V): HA 5.391 5.391 4.711 0.680 RESID 66 (V): CA 56.267 56.267 60.209 -3.942 RESID 66 (V): CB 34.051 34.051 36.337 -2.285 RESID 66 (V): H 9.127 9.127 7.816 1.311 RESID 67 (C): N 116.847 116.847 120.288 -3.441 RESID 67 (C): HA 5.494 5.494 5.395 0.099 RESID 67 (C): CA 52.870 52.870 55.418 -2.548 RESID 67 (C): CB 28.485 28.485 31.491 -3.006 RESID 67 (C): H 8.914 8.914 8.981 -0.067 RESID 68 (F): N 116.013 116.013 114.970 1.043 RESID 68 (F): HA 4.640 4.640 4.915 -0.275 RESID 68 (F): CA 53.636 53.636 55.848 -2.212 RESID 68 (F): CB 36.964 36.964 41.231 -4.267 RESID 68 (F): H 8.118 8.118 8.309 -0.191 RESID 69 (D): N 119.562 119.562 121.601 -2.039 RESID 69 (D): HA 5.737 5.737 5.322 0.415 RESID 69 (D): CA 50.163 50.163 54.412 -4.249 RESID 69 (D): CB 40.589 40.589 43.090 -2.501 RESID 69 (D): H 8.999 8.999 8.551 0.448 RESID 70 (V): N 114.283 114.283 116.998 -2.715 RESID 70 (V): HA 5.334 5.334 4.821 0.513 RESID 70 (V): CA 54.964 54.964 58.026 -3.062 RESID 70 (V): CB 31.536 31.536 34.447 -2.911 RESID 70 (V): H 8.913 8.913 9.223 -0.310 RESID 71 (P): HA 4.227 4.227 3.559 0.668 RESID 71 (P): CA 59.838 59.838 61.744 -1.906 RESID 71 (P): CB 29.473 29.473 31.750 -2.277 RESID 72 (T): N 121.039 121.039 119.518 1.521 RESID 72 (T): HA 3.597 3.597 3.830 -0.233 RESID 72 (T): CA 63.671 63.671 66.935 -3.264 RESID 72 (T): CB 65.826 65.826 68.336 -2.510 RESID 72 (T): H 8.235 8.235 8.622 -0.387 RESID 73 (A): N 120.196 120.196 120.275 -0.079 RESID 73 (A): HA 4.143 4.143 4.233 -0.090 RESID 73 (A): CA 51.471 51.471 53.495 -2.023 RESID 73 (A): CB 16.095 16.095 18.140 -2.045 RESID 73 (A): H 8.466 8.466 8.298 0.168 RESID 74 (S): N 112.214 112.214 112.728 -0.514 RESID 74 (S): HA 4.552 4.552 4.627 -0.075 RESID 74 (S): CA 57.492 57.492 58.775 -1.283 RESID 74 (S): CB 62.101 62.101 64.024 -1.923 RESID 74 (S): H 8.019 8.019 7.956 0.063 RESID 75 (V): N 121.652 121.652 124.692 -3.040 RESID 75 (V): HA 3.255 3.255 3.654 -0.399 RESID 75 (V): CA 65.007 65.007 67.062 -2.055 RESID 75 (V): CB 29.350 29.350 31.671 -2.321 RESID 75 (V): H 7.222 7.222 8.172 -0.950 RESID 76 (T): N 113.812 113.812 113.701 0.111 RESID 76 (T): HA 3.963 3.963 4.002 -0.039 RESID 76 (T): CA 63.804 63.804 66.454 -2.650 RESID 76 (T): CB 65.567 65.567 68.407 -2.840 RESID 76 (T): H 8.107 8.107 7.535 0.572 RESID 77 (E): N 121.634 121.634 122.329 -0.695 RESID 77 (E): HA 4.033 4.033 4.060 -0.027 RESID 77 (E): CA 56.356 56.356 59.869 -3.513 RESID 77 (E): CB 27.032 27.032 29.079 -2.047 RESID 77 (E): H 7.737 7.737 8.435 -0.698 RESID 78 (I): N 119.383 119.383 119.829 -0.446 RESID 78 (I): HA 3.611 3.611 3.712 -0.101 RESID 78 (I): CA 63.089 63.089 65.155 -2.066 RESID 78 (I): CB 35.616 35.616 37.919 -2.304 RESID 78 (I): H 7.694 7.694 8.063 -0.369 RESID 79 (Q): N 116.015 116.015 117.849 -1.834 RESID 79 (Q): HA 3.928 3.928 4.071 -0.143 RESID 79 (Q): CA 56.668 56.668 58.932 -2.264 RESID 79 (Q): CB 26.407 26.407 28.313 -1.906 RESID 79 (Q): H 8.319 8.319 7.966 0.353 RESID 80 (E): N 116.824 116.824 117.187 -0.363 RESID 80 (E): HA 4.067 4.067 4.296 -0.229 RESID 80 (E): CA 55.591 55.591 58.012 -2.421 RESID 80 (E): CB 27.429 27.429 29.486 -2.057 RESID 80 (E): H 7.884 7.884 8.459 -0.575 RESID 81 (K): N 118.113 118.113 117.427 0.686 RESID 81 (K): HA 4.194 4.194 4.494 -0.300 RESID 81 (K): CA 54.843 54.843 55.622 -0.779 RESID 81 (K): CB 32.776 32.776 33.797 -1.021 RESID 81 (K): H 7.396 7.396 7.785 -0.389 RESID 82 (W): N 119.572 119.572 122.188 -2.616 RESID 82 (W): HA 4.112 4.112 4.484 -0.372 RESID 82 (W): CA 55.919 55.919 58.141 -2.222 RESID 82 (W): CB 27.453 27.453 30.616 -3.163 RESID 82 (W): H 7.966 7.966 7.709 0.257 RESID 83 (H): N 126.139 126.139 120.982 5.157 RESID 83 (H): HA 4.664 4.664 4.729 -0.065 RESID 83 (H): CA 51.655 51.655 54.361 -2.706 RESID 83 (H): CB 28.017 28.017 32.748 -4.731 RESID 83 (H): H 8.566 8.566 7.070 1.496 RESID 84 (D): N 125.751 125.751 122.972 2.779 RESID 84 (D): HA 4.999 4.999 4.851 0.148 RESID 84 (D): CA 52.619 52.619 54.647 -2.028 RESID 84 (D): CB 39.741 39.741 41.567 -1.826 RESID 84 (D): H 8.913 8.913 7.685 1.228 RESID 85 (S): N 116.332 116.332 117.789 -1.457 RESID 85 (S): HA 4.924 4.924 4.624 0.300 RESID 85 (S): CA 53.657 53.657 56.981 -3.324 RESID 85 (S): CB 64.982 64.982 65.303 -0.321 RESID 85 (S): H 9.621 9.621 8.434 1.187 RESID 86 (R): N 118.680 118.680 122.058 -3.378 RESID 86 (R): HA 4.058 4.058 4.296 -0.238 RESID 86 (R): CA 55.847 55.847 58.950 -3.103 RESID 86 (R): CB 27.132 27.132 30.639 -3.507 RESID 86 (R): H 8.695 8.695 8.785 -0.090 RESID 87 (R): N 117.323 117.323 116.696 0.627 RESID 87 (R): HA 4.276 4.276 4.502 -0.226 RESID 87 (R): CA 53.989 53.989 55.442 -1.453 RESID 87 (R): CB 29.582 29.582 32.247 -2.665 RESID 87 (R): H 7.710 7.710 8.331 -0.621 RESID 88 (W): N 115.976 115.976 118.159 -2.183 RESID 88 (W): HA 5.877 5.877 5.347 0.530 RESID 88 (W): CA 52.411 52.411 56.342 -3.931 RESID 88 (W): CB 32.110 32.110 31.913 0.198 RESID 88 (W): H 7.374 7.374 7.977 -0.603 RESID 89 (Q): N 118.426 118.426 119.070 -0.644 RESID 89 (Q): HA 5.527 5.527 4.891 0.636 RESID 89 (Q): CA 52.665 52.665 55.193 -2.528 RESID 89 (Q): CB 29.926 29.926 32.825 -2.899 RESID 89 (Q): H 8.803 8.803 8.592 0.211 RESID 90 (L): N 127.680 127.680 123.758 3.922 RESID 90 (L): HA 5.229 5.229 4.606 0.623 RESID 90 (L): CA 50.846 50.846 53.234 -2.388 RESID 90 (L): CB 39.965 39.965 43.733 -3.768 RESID 90 (L): H 8.518 8.518 8.358 0.160 RESID 91 (S): N 121.513 121.513 115.439 6.074 RESID 91 (S): HA 4.639 4.639 4.718 -0.079 RESID 91 (S): CA 54.241 54.241 57.175 -2.934 RESID 91 (S): CB 63.274 63.274 65.513 -2.240 RESID 91 (S): H 8.979 8.979 8.161 0.818 RESID 92 (V): N 120.290 120.290 119.879 0.411 RESID 92 (V): HA 4.116 4.116 4.074 0.042 RESID 92 (V): CA 59.889 59.889 59.712 0.177 RESID 92 (V): CB 30.225 30.225 34.502 -4.277 RESID 92 (V): H 8.277 8.277 8.354 -0.077 RESID 93 (A): N 130.076 130.076 129.116 0.960 RESID 93 (A): HA 4.179 4.179 4.563 -0.384 RESID 93 (A): CA 50.193 50.193 52.194 -2.001 RESID 93 (A): CB 16.620 16.620 19.433 -2.813 RESID 93 (A): H 8.521 8.521 8.461 0.060 RESID 94 (T): N 113.705 113.705 113.678 0.027 RESID 94 (T): HA 4.190 4.190 4.306 -0.116 RESID 94 (T): CA 65.409 65.409 63.366 2.043 RESID 94 (T): CB 67.702 67.702 68.847 -1.145 RESID 94 (T): H 8.099 8.099 8.637 -0.538 N HA C CA CB H RESID 4 (S): -3.124 -0.256 ----- -2.050 -3.214 -0.273 RESID 5 (G): -0.022 ----- ----- -1.665 ----- 0.323 RESID 6 (A): 1.248 -0.368 ----- -2.667 -2.478 -0.170 RESID 7 (T): 0.794 -0.298 ----- -2.457 -2.910 0.446 RESID 8 (S): 3.740 -0.252 ----- -2.174 -3.934 -0.135 RESID 9 (V): -2.601 -0.362 ----- -2.292 -0.990 -0.334 RESID 10 (D): -2.760 -0.386 ----- -2.770 -2.042 0.065 RESID 11 (Q): 0.841 -0.306 ----- -1.885 -3.914 0.048 RESID 12 (R): -1.246 -0.465 ----- 3.724 -3.421 -0.390 RESID 13 (S): 6.084 -0.291 ----- -1.197 -4.489 0.473 RESID 14 (L): -7.607 -0.144 ----- -3.192 -0.955 -0.705 RESID 15 (I): 6.281 -0.413 ----- -1.448 -2.593 0.137 RESID 16 (N): -1.901 0.245 ----- ----- -2.013 -0.232 RESID 17 (S): 2.142 -0.263 ----- -2.709 -1.722 0.463 RESID 18 (N): 0.396 -0.086 ----- ----- -3.732 -0.115 RESID 19 (V): 0.415 -0.292 ----- 0.029 -3.062 0.149 RESID 20 (G): -3.261 ----- ----- -3.381 ----- 0.175 RESID 21 (F): -0.195 -0.487 ----- -2.560 -2.830 -0.571 RESID 22 (V): 1.722 -0.194 ----- -2.347 -3.385 0.078 RESID 23 (T): 3.680 0.146 ----- -3.582 -3.053 -0.204 RESID 24 (M): 4.305 -0.389 ----- -2.936 -4.064 0.481 RESID 25 (I): -0.358 -0.204 ----- -2.219 -2.913 0.621 RESID 26 (L): 6.149 0.506 ----- -3.332 -4.671 0.157 RESID 27 (Q): 4.613 -0.163 ----- ----- -2.846 0.842 RESID 28 (C): 1.894 0.618 ----- -2.950 -0.840 0.024 RESID 29 (S): -1.397 -0.136 ----- -2.719 -0.719 -0.326 RESID 30 (I): 3.506 -0.078 ----- -1.838 -2.096 0.052 RESID 31 (E): -4.797 -0.738 ----- -2.125 -2.969 -0.517 RESID 32 (M): -0.491 -0.211 ----- -1.586 -0.197 0.326 RESID 33 (P): ----- -0.173 ----- -2.284 -1.943 ----- RESID 34 (N): -7.666 -0.216 ----- -1.995 -2.896 -1.088 RESID 35 (I): 1.004 -0.032 ----- -1.102 -2.180 0.185 RESID 36 (S): 3.716 -0.177 ----- -2.723 -2.537 0.302 RESID 37 (Y): 0.638 -0.018 ----- -3.340 -1.774 -0.155 RESID 38 (A): -0.883 0.052 ----- -2.983 -1.129 -0.487 RESID 39 (W): -2.873 -0.029 ----- -2.579 -1.455 -0.612 RESID 40 (K): -1.032 -0.078 ----- -3.035 -1.919 -0.520 RESID 41 (E): 0.281 0.050 ----- -3.159 -2.846 -0.642 RESID 42 (L): -2.846 -0.236 ----- -2.224 -2.052 -0.166 RESID 43 (K): -0.955 -0.203 ----- -2.972 -2.134 0.193 RESID 44 (E): 4.161 -0.261 ----- -1.692 -2.790 0.227 RESID 45 (Q): -2.030 -0.245 ----- 2.323 -2.889 0.068 RESID 46 (L): -3.606 -0.071 ----- -2.398 -3.453 0.613 RESID 47 (G): 2.537 ----- ----- -2.687 ----- 0.350 RESID 48 (E): -3.553 -0.129 ----- -2.823 -2.271 -0.500 RESID 49 (E): -2.541 0.160 ----- -2.253 -2.722 0.188 RESID 50 (I): -0.189 0.384 ----- -5.700 -2.495 0.281 RESID 51 (D): 0.531 0.012 ----- -3.297 -1.645 -0.516 RESID 52 (S): -2.465 0.245 ----- -3.604 -1.674 0.231 RESID 53 (K): 1.081 0.138 ----- -3.401 -1.101 -0.262 RESID 54 (V): -2.312 0.558 ----- -3.368 -1.577 -0.433 RESID 55 (K): 1.130 0.312 ----- -3.369 -0.158 0.975 RESID 56 (G): 0.765 ----- ----- 0.149 ----- -0.084 RESID 57 (M): -9.270 0.443 ----- -2.997 -2.436 0.125 RESID 58 (V): 4.972 -0.253 ----- -2.897 -0.977 -0.068 RESID 59 (F): -0.558 0.427 ----- -2.791 -2.249 -0.032 RESID 60 (L): -0.462 -0.356 ----- -2.280 -3.958 -0.234 RESID 61 (K): 0.260 -0.139 ----- -1.804 -2.744 -0.337 RESID 62 (G): 1.255 ----- ----- -1.686 ----- 0.282 RESID 63 (K): -5.791 ----- ----- ----- ----- 0.150 RESID 64 (L): ----- -0.399 ----- -1.809 -3.857 ----- RESID 65 (G): -0.372 ----- ----- -2.937 ----- -0.156 RESID 66 (V): -6.294 0.680 ----- -3.942 -2.285 1.311 RESID 67 (C): -3.441 0.099 ----- -2.548 -3.006 -0.067 RESID 68 (F): 1.043 -0.275 ----- -2.212 -4.267 -0.191 RESID 69 (D): -2.039 0.415 ----- -4.249 -2.501 0.448 RESID 70 (V): -2.715 0.513 ----- -3.062 -2.911 -0.310 RESID 71 (P): ----- 0.668 ----- -1.906 -2.277 ----- RESID 72 (T): 1.521 -0.233 ----- -3.264 -2.510 -0.387 RESID 73 (A): -0.079 -0.090 ----- -2.023 -2.045 0.168 RESID 74 (S): -0.514 -0.075 ----- -1.283 -1.923 0.063 RESID 75 (V): -3.040 -0.399 ----- -2.055 -2.321 -0.950 RESID 76 (T): 0.111 -0.039 ----- -2.650 -2.840 0.572 RESID 77 (E): -0.695 -0.027 ----- -3.513 -2.047 -0.698 RESID 78 (I): -0.446 -0.101 ----- -2.066 -2.304 -0.369 RESID 79 (Q): -1.834 -0.143 ----- -2.264 -1.906 0.353 RESID 80 (E): -0.363 -0.229 ----- -2.421 -2.057 -0.575 RESID 81 (K): 0.686 -0.300 ----- -0.779 -1.021 -0.389 RESID 82 (W): -2.616 -0.372 ----- -2.222 -3.163 0.257 RESID 83 (H): 5.157 -0.065 ----- -2.706 -4.731 1.496 RESID 84 (D): 2.779 0.148 ----- -2.028 -1.826 1.228 RESID 85 (S): -1.457 0.300 ----- -3.324 -0.321 1.187 RESID 86 (R): -3.378 -0.238 ----- -3.103 -3.507 -0.090 RESID 87 (R): 0.627 -0.226 ----- -1.453 -2.665 -0.621 RESID 88 (W): -2.183 0.530 ----- -3.931 0.198 -0.603 RESID 89 (Q): -0.644 0.636 ----- -2.528 -2.899 0.211 RESID 90 (L): 3.922 0.623 ----- -2.388 -3.768 0.160 RESID 91 (S): 6.074 -0.079 ----- -2.934 -2.240 0.818 RESID 92 (V): 0.411 0.042 ----- 0.177 -4.277 -0.077 RESID 93 (A): 0.960 -0.384 ----- -2.001 -2.813 0.060 RESID 94 (T): 0.027 -0.116 ----- 2.043 -1.145 -0.538 DATA CS_STAT_INFO N RMS: 3.072 ppm Count: 89 Average Difference: 0.200 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 85 Average Difference: 0.053 +/- 0.314 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: 2.655 ppm Count: 88 Average Difference: 2.313 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 2.665 ppm Count: 85 Average Difference: 2.451 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 89 Average Difference: -0.012 +/- 0.490 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 124.514 -0.892 RESID 3 (I): HA 4.115 4.115 4.526 -0.411 RESID 3 (I): CA 58.302 58.302 61.298 -2.996 RESID 3 (I): CB 36.212 36.212 36.930 -0.718 RESID 3 (I): H 8.271 8.271 8.477 -0.206 RESID 4 (S): N 120.605 120.605 118.931 1.674 RESID 4 (S): HA 4.368 4.368 4.779 -0.411 RESID 4 (S): CA 55.796 55.796 57.859 -2.063 RESID 4 (S): CB 60.945 60.945 65.032 -4.087 RESID 4 (S): H 8.425 8.425 8.234 0.191 RESID 5 (G): N 111.455 111.455 109.239 2.216 RESID 5 (G): CA 42.781 42.781 44.597 -1.816 RESID 5 (G): H 8.406 8.406 8.251 0.155 RESID 6 (A): N 123.660 123.660 124.298 -0.638 RESID 6 (A): HA 4.319 4.319 4.534 -0.215 RESID 6 (A): CA 49.894 49.894 51.707 -1.813 RESID 6 (A): CB 16.928 16.928 19.696 -2.768 RESID 6 (A): H 8.103 8.103 8.201 -0.098 RESID 7 (T): N 113.014 113.014 111.564 1.450 RESID 7 (T): HA 4.309 4.309 4.686 -0.377 RESID 7 (T): CA 58.886 58.886 62.277 -3.391 RESID 7 (T): CB 67.461 67.461 70.146 -2.685 RESID 7 (T): H 8.108 8.108 7.681 0.427 RESID 8 (S): N 118.032 118.032 118.226 -0.194 RESID 8 (S): HA 4.434 4.434 4.763 -0.329 RESID 8 (S): CA 55.537 55.537 57.405 -1.868 RESID 8 (S): CB 61.305 61.305 64.155 -2.850 RESID 8 (S): H 8.222 8.222 8.329 -0.107 RESID 9 (V): N 121.129 121.129 119.373 1.756 RESID 9 (V): HA 4.022 4.022 4.406 -0.384 RESID 9 (V): CA 60.014 60.014 61.997 -1.983 RESID 9 (V): CB 30.139 30.139 32.035 -1.896 RESID 9 (V): H 8.098 8.098 8.236 -0.138 RESID 10 (D): N 123.102 123.102 125.430 -2.328 RESID 10 (D): HA 4.503 4.503 4.697 -0.194 RESID 10 (D): CA 51.635 51.635 54.353 -2.718 RESID 10 (D): CB 38.671 38.671 42.206 -3.535 RESID 10 (D): H 8.242 8.242 8.377 -0.135 RESID 11 (Q): N 121.449 121.449 123.128 -1.679 RESID 11 (Q): HA 4.165 4.165 4.517 -0.352 RESID 11 (Q): CA 53.773 53.773 55.836 -2.063 RESID 11 (Q): CB 26.558 26.558 30.373 -3.815 RESID 11 (Q): H 8.247 8.247 8.504 -0.257 RESID 12 (R): N 121.029 121.029 123.305 -2.276 RESID 12 (R): HA 4.227 4.227 4.588 -0.361 RESID 12 (R): CA 59.634 59.634 56.602 3.031 RESID 12 (R): CB 28.284 28.284 31.159 -2.875 RESID 12 (R): H 8.215 8.215 8.684 -0.469 RESID 13 (S): N 121.168 121.168 112.433 8.735 RESID 13 (S): HA 4.327 4.327 4.516 -0.190 RESID 13 (S): CA 56.317 56.317 57.494 -1.177 RESID 13 (S): CB 61.153 61.153 64.653 -3.499 RESID 13 (S): H 8.483 8.483 7.670 0.813 RESID 14 (L): N 115.731 115.731 121.831 -6.100 RESID 14 (L): HA 4.247 4.247 4.163 0.084 RESID 14 (L): CA 52.873 52.873 56.878 -4.005 RESID 14 (L): CB 39.689 39.689 41.575 -1.886 RESID 14 (L): H 8.124 8.124 8.675 -0.551 RESID 15 (I): N 119.991 119.991 112.008 7.983 RESID 15 (I): HA 3.997 3.997 4.290 -0.293 RESID 15 (I): CA 58.840 58.840 59.746 -0.906 RESID 15 (I): CB 36.205 36.205 37.263 -1.058 RESID 15 (I): H 7.859 7.859 7.475 0.384 RESID 16 (N): N 120.780 120.780 120.232 0.548 RESID 16 (N): HA 4.713 4.713 4.447 0.266 RESID 16 (N): CB 36.453 36.453 38.559 -2.106 RESID 16 (N): H 8.014 8.014 7.913 0.101 RESID 17 (S): N 115.640 115.640 110.005 5.635 RESID 17 (S): HA 4.300 4.300 4.564 -0.264 RESID 17 (S): CA 56.001 56.001 57.864 -1.863 RESID 17 (S): CB 60.894 60.894 63.470 -2.576 RESID 17 (S): H 8.121 8.121 7.957 0.164 RESID 18 (N): N 121.876 121.876 120.305 1.571 RESID 18 (N): HA 4.731 4.731 4.814 -0.083 RESID 18 (N): CB 36.293 36.293 39.791 -3.498 RESID 18 (N): H 8.376 8.376 7.932 0.444 RESID 19 (V): N 120.480 120.480 118.079 2.401 RESID 19 (V): HA 4.029 4.029 4.656 -0.627 RESID 19 (V): CA 60.348 60.348 61.663 -1.315 RESID 19 (V): CB 29.903 29.903 35.236 -5.333 RESID 19 (V): H 8.022 8.022 7.636 0.387 RESID 20 (G): N 112.265 112.265 111.608 0.657 RESID 20 (G): CA 42.698 42.698 45.832 -3.134 RESID 20 (G): H 8.567 8.567 8.331 0.236 RESID 21 (F): N 119.701 119.701 124.774 -5.073 RESID 21 (F): HA 5.133 5.133 4.944 0.189 RESID 21 (F): CA 54.358 54.358 57.772 -3.414 RESID 21 (F): CB 40.894 40.894 40.158 0.736 RESID 21 (F): H 7.917 7.917 8.898 -0.981 RESID 22 (V): N 120.733 120.733 121.525 -0.792 RESID 22 (V): HA 4.261 4.261 4.454 -0.193 RESID 22 (V): CA 57.972 57.972 60.758 -2.786 RESID 22 (V): CB 33.078 33.078 35.838 -2.760 RESID 22 (V): H 9.221 9.221 8.364 0.857 RESID 23 (T): N 123.388 123.388 120.095 3.293 RESID 23 (T): HA 4.967 4.967 4.850 0.117 RESID 23 (T): CA 59.731 59.731 62.339 -2.608 RESID 23 (T): CB 66.715 66.715 70.070 -3.356 RESID 23 (T): H 8.403 8.403 8.419 -0.016 RESID 24 (M): N 125.957 125.957 119.161 6.796 RESID 24 (M): HA 4.702 4.702 4.586 0.116 RESID 24 (M): CA 51.056 51.056 54.484 -3.428 RESID 24 (M): CB 32.115 32.115 35.413 -3.299 RESID 24 (M): H 9.289 9.289 8.502 0.787 RESID 25 (I): N 117.652 117.652 118.881 -1.229 RESID 25 (I): HA 4.399 4.399 4.262 0.137 RESID 25 (I): CA 56.759 56.759 59.022 -2.263 RESID 25 (I): CB 37.870 37.870 40.151 -2.281 RESID 25 (I): H 8.572 8.572 8.343 0.229 RESID 26 (L): N 130.281 130.281 126.893 3.388 RESID 26 (L): HA 5.214 5.214 4.591 0.623 RESID 26 (L): CA 50.111 50.111 53.586 -3.475 RESID 26 (L): CB 41.363 41.363 43.726 -2.363 RESID 26 (L): H 8.901 8.901 8.873 0.028 RESID 27 (Q): N 125.400 125.400 123.543 1.857 RESID 27 (Q): HA 4.773 4.773 4.802 -0.029 RESID 27 (Q): CB 29.511 29.511 31.703 -2.192 RESID 27 (Q): H 9.330 9.330 8.443 0.887 RESID 28 (C): N 124.065 124.065 122.584 1.481 RESID 28 (C): HA 5.123 5.123 4.764 0.359 RESID 28 (C): CA 53.035 53.035 56.770 -3.736 RESID 28 (C): CB 29.179 29.179 29.873 -0.694 RESID 28 (C): H 8.585 8.585 8.658 -0.073 RESID 29 (S): N 121.076 121.076 118.716 2.360 RESID 29 (S): HA 4.160 4.160 4.234 -0.074 RESID 29 (S): CA 57.073 57.073 60.067 -2.994 RESID 29 (S): CB 60.725 60.725 63.076 -2.351 RESID 29 (S): H 8.519 8.519 8.379 0.140 RESID 30 (I): N 117.987 117.987 113.628 4.359 RESID 30 (I): HA 4.308 4.308 4.342 -0.034 RESID 30 (I): CA 56.581 56.581 58.195 -1.614 RESID 30 (I): CB 39.391 39.391 41.584 -2.193 RESID 30 (I): H 7.343 7.343 6.901 0.442 RESID 31 (E): N 119.585 119.585 122.870 -3.285 RESID 31 (E): HA 3.678 3.678 4.319 -0.641 RESID 31 (E): CA 54.224 54.224 56.826 -2.602 RESID 31 (E): CB 27.361 27.361 30.317 -2.956 RESID 31 (E): H 7.901 7.901 8.466 -0.565 RESID 32 (M): N 126.504 126.504 124.401 2.103 RESID 32 (M): HA 4.297 4.297 4.512 -0.215 RESID 32 (M): CA 50.919 50.919 52.736 -1.817 RESID 32 (M): CB 32.696 32.696 32.373 0.323 RESID 32 (M): H 8.406 8.406 8.687 -0.281 RESID 33 (P): HA 4.191 4.191 4.294 -0.103 RESID 33 (P): CA 61.767 61.767 64.075 -2.308 RESID 33 (P): CB 30.026 30.026 31.779 -1.753 RESID 34 (N): N 107.313 107.313 114.267 -6.954 RESID 34 (N): HA 4.816 4.816 5.009 -0.193 RESID 34 (N): CA 49.972 49.972 51.912 -1.940 RESID 34 (N): CB 38.137 38.137 39.897 -1.760 RESID 34 (N): H 7.077 7.077 7.790 -0.713 RESID 35 (I): N 122.015 122.015 120.533 1.482 RESID 35 (I): HA 3.943 3.943 3.871 0.072 RESID 35 (I): CA 61.775 61.775 62.934 -1.159 RESID 35 (I): CB 36.390 36.390 38.491 -2.101 RESID 35 (I): H 9.109 9.109 8.846 0.263 RESID 36 (S): N 119.851 119.851 116.411 3.440 RESID 36 (S): HA 4.366 4.366 4.450 -0.084 RESID 36 (S): CA 59.274 59.274 61.511 -2.237 RESID 36 (S): CB 59.818 59.818 62.551 -2.733 RESID 36 (S): H 8.936 8.936 8.356 0.580 RESID 37 (Y): N 122.338 122.338 122.368 -0.030 RESID 37 (Y): HA 4.203 4.203 4.148 0.055 RESID 37 (Y): CA 59.185 59.185 62.848 -3.663 RESID 37 (Y): CB 36.393 36.393 38.181 -1.788 RESID 37 (Y): H 7.808 7.808 8.620 -0.812 RESID 38 (A): N 120.761 120.761 121.956 -1.195 RESID 38 (A): HA 3.871 3.871 3.854 0.017 RESID 38 (A): CA 51.797 51.797 54.958 -3.161 RESID 38 (A): CB 16.656 16.656 17.893 -1.237 RESID 38 (A): H 7.364 7.364 8.145 -0.781 RESID 39 (W): N 115.813 115.813 117.512 -1.699 RESID 39 (W): HA 4.076 4.076 4.183 -0.107 RESID 39 (W): CA 57.730 57.730 60.473 -2.743 RESID 39 (W): CB 27.712 27.712 29.252 -1.540 RESID 39 (W): H 7.134 7.134 7.707 -0.573 RESID 40 (K): N 117.209 117.209 118.928 -1.719 RESID 40 (K): HA 3.849 3.849 4.067 -0.218 RESID 40 (K): CA 56.984 56.984 59.575 -2.591 RESID 40 (K): CB 29.989 29.989 32.219 -2.230 RESID 40 (K): H 8.091 8.091 7.833 0.258 RESID 41 (E): N 119.521 119.521 120.610 -1.089 RESID 41 (E): HA 3.954 3.954 4.021 -0.067 RESID 41 (E): CA 55.902 55.902 59.259 -3.357 RESID 41 (E): CB 25.922 25.922 29.012 -3.090 RESID 41 (E): H 6.674 6.674 7.542 -0.868 RESID 42 (L): N 117.269 117.269 120.421 -3.152 RESID 42 (L): HA 3.887 3.887 4.100 -0.213 RESID 42 (L): CA 55.840 55.840 58.198 -2.358 RESID 42 (L): CB 39.838 39.838 41.818 -1.980 RESID 42 (L): H 7.866 7.866 8.102 -0.236 RESID 43 (K): N 117.633 117.633 119.153 -1.520 RESID 43 (K): HA 3.969 3.969 4.217 -0.248 RESID 43 (K): CA 56.007 56.007 59.454 -3.447 RESID 43 (K): CB 30.092 30.092 32.220 -2.128 RESID 43 (K): H 8.458 8.458 8.368 0.090 RESID 44 (E): N 120.906 120.906 119.609 1.297 RESID 44 (E): HA 3.843 3.843 4.036 -0.193 RESID 44 (E): CA 56.955 56.955 59.066 -2.111 RESID 44 (E): CB 26.855 26.855 29.597 -2.742 RESID 44 (E): H 8.013 8.013 7.611 0.402 RESID 45 (Q): N 113.584 113.584 116.807 -3.223 RESID 45 (Q): HA 4.138 4.138 4.154 -0.016 RESID 45 (Q): CA 58.177 58.177 57.471 0.706 RESID 45 (Q): CB 27.536 27.536 29.449 -1.913 RESID 45 (Q): H 7.665 7.665 8.019 -0.354 RESID 46 (L): N 114.594 114.594 116.117 -1.523 RESID 46 (L): HA 4.470 4.470 4.454 0.016 RESID 46 (L): CA 51.929 51.929 54.644 -2.715 RESID 46 (L): CB 39.636 39.636 42.898 -3.261 RESID 46 (L): H 8.652 8.652 8.038 0.614 RESID 47 (G): N 110.084 110.084 107.516 2.568 RESID 47 (G): CA 41.839 41.839 44.464 -2.625 RESID 47 (G): H 7.642 7.642 7.418 0.224 RESID 48 (E): N 118.535 118.535 121.972 -3.437 RESID 48 (E): HA 3.712 3.712 4.084 -0.372 RESID 48 (E): CA 56.422 56.422 58.157 -1.735 RESID 48 (E): CB 27.465 27.465 29.836 -2.371 RESID 48 (E): H 8.348 8.348 8.760 -0.412 RESID 49 (E): N 114.460 114.460 117.611 -3.151 RESID 49 (E): HA 4.373 4.373 4.353 0.020 RESID 49 (E): CA 54.413 54.413 56.383 -1.970 RESID 49 (E): CB 25.961 25.961 27.805 -1.844 RESID 49 (E): H 8.498 8.498 8.446 0.052 RESID 50 (I): N 121.524 121.524 120.448 1.076 RESID 50 (I): HA 4.102 4.102 4.259 -0.157 RESID 50 (I): CA 57.703 57.703 60.898 -3.195 RESID 50 (I): CB 35.737 35.737 41.101 -5.364 RESID 50 (I): H 7.617 7.617 7.643 -0.026 RESID 51 (D): N 119.881 119.881 120.102 -0.221 RESID 51 (D): HA 4.300 4.300 4.534 -0.234 RESID 51 (D): CA 53.532 53.532 55.486 -1.954 RESID 51 (D): CB 37.198 37.198 39.673 -2.475 RESID 51 (D): H 7.926 7.926 8.486 -0.560 RESID 52 (S): N 113.164 113.164 114.340 -1.176 RESID 52 (S): HA 4.403 4.403 4.407 -0.004 RESID 52 (S): CA 56.968 56.968 59.562 -2.594 RESID 52 (S): CB 61.183 61.183 63.733 -2.550 RESID 52 (S): H 7.888 7.888 7.850 0.038 RESID 53 (K): N 120.411 120.411 120.364 0.047 RESID 53 (K): HA 4.454 4.454 4.508 -0.054 RESID 53 (K): CA 53.813 53.813 56.132 -2.319 RESID 53 (K): CB 32.359 32.359 33.768 -1.409 RESID 53 (K): H 7.714 7.714 7.895 -0.181 RESID 54 (V): N 116.701 116.701 118.794 -2.093 RESID 54 (V): HA 4.467 4.467 4.306 0.161 RESID 54 (V): CA 59.565 59.565 61.067 -1.502 RESID 54 (V): CB 30.833 30.833 33.482 -2.649 RESID 54 (V): H 7.041 7.041 7.692 -0.651 RESID 55 (K): N 125.891 125.891 121.668 4.223 RESID 55 (K): HA 4.748 4.748 4.586 0.162 RESID 55 (K): CA 51.602 51.602 54.945 -3.343 RESID 55 (K): CB 33.288 33.288 33.569 -0.281 RESID 55 (K): H 9.138 9.138 8.394 0.744 RESID 56 (G): N 109.312 109.312 108.993 0.319 RESID 56 (G): CA 44.716 44.716 45.149 -0.433 RESID 56 (G): H 8.489 8.489 8.497 -0.008 RESID 57 (M): N 118.391 118.391 126.278 -7.887 RESID 57 (M): HA 4.930 4.930 4.539 0.391 RESID 57 (M): CA 53.906 53.906 56.958 -3.052 RESID 57 (M): CB 30.841 30.841 33.694 -2.853 RESID 57 (M): H 8.039 8.039 8.071 -0.032 RESID 58 (V): N 124.257 124.257 118.629 5.628 RESID 58 (V): HA 4.449 4.449 4.748 -0.299 RESID 58 (V): CA 57.050 57.050 60.092 -3.042 RESID 58 (V): CB 33.856 33.856 35.625 -1.769 RESID 58 (V): H 8.780 8.780 8.931 -0.151 RESID 59 (F): N 120.512 120.512 119.989 0.523 RESID 59 (F): HA 4.975 4.975 4.693 0.282 RESID 59 (F): CA 56.564 56.564 58.168 -1.604 RESID 59 (F): CB 37.690 37.690 39.728 -2.038 RESID 59 (F): H 8.432 8.432 8.421 0.012 RESID 60 (L): N 120.934 120.934 126.214 -5.280 RESID 60 (L): HA 4.376 4.376 4.384 -0.008 RESID 60 (L): CA 51.227 51.227 54.613 -3.386 RESID 60 (L): CB 40.525 40.525 42.852 -2.327 RESID 60 (L): H 8.291 8.291 8.513 -0.222 RESID 61 (K): N 122.117 122.117 122.133 -0.016 RESID 61 (K): HA 3.981 3.981 4.154 -0.173 RESID 61 (K): CA 55.543 55.543 57.651 -2.108 RESID 61 (K): CB 29.642 29.642 32.265 -2.623 RESID 61 (K): H 8.371 8.371 8.485 -0.114 RESID 62 (G): N 114.590 114.590 113.137 1.453 RESID 62 (G): CA 42.972 42.972 44.590 -1.618 RESID 62 (G): H 8.870 8.870 8.597 0.273 RESID 63 (K): N 111.406 111.406 117.630 -6.224 RESID 63 (K): H 8.129 8.129 7.855 0.274 RESID 64 (L): HA 4.466 4.466 4.745 -0.279 RESID 64 (L): CA 52.271 52.271 54.710 -2.439 RESID 64 (L): CB 38.456 38.456 42.372 -3.916 RESID 65 (G): N 105.164 105.164 103.986 1.178 RESID 65 (G): CA 42.592 42.592 45.392 -2.800 RESID 65 (G): H 7.375 7.375 7.547 -0.172 RESID 66 (V): N 111.490 111.490 113.977 -2.487 RESID 66 (V): HA 5.391 5.391 5.182 0.209 RESID 66 (V): CA 56.267 56.267 59.367 -3.100 RESID 66 (V): CB 34.051 34.051 35.554 -1.503 RESID 66 (V): H 9.127 9.127 8.623 0.504 RESID 67 (C): N 116.847 116.847 115.776 1.071 RESID 67 (C): HA 5.494 5.494 4.671 0.823 RESID 67 (C): CA 52.870 52.870 56.385 -3.514 RESID 67 (C): CB 28.485 28.485 31.032 -2.547 RESID 67 (C): H 8.914 8.914 8.633 0.281 RESID 68 (F): N 116.013 116.013 114.318 1.695 RESID 68 (F): HA 4.640 4.640 4.812 -0.172 RESID 68 (F): CA 53.636 53.636 56.509 -2.873 RESID 68 (F): CB 36.964 36.964 40.326 -3.362 RESID 68 (F): H 8.118 8.118 7.782 0.336 RESID 69 (D): N 119.562 119.562 120.024 -0.462 RESID 69 (D): HA 5.737 5.737 5.381 0.356 RESID 69 (D): CA 50.163 50.163 54.047 -3.884 RESID 69 (D): CB 40.589 40.589 44.288 -3.699 RESID 69 (D): H 8.999 8.999 8.437 0.562 RESID 70 (V): N 114.283 114.283 116.992 -2.709 RESID 70 (V): HA 5.334 5.334 4.800 0.534 RESID 70 (V): CA 54.964 54.964 57.830 -2.865 RESID 70 (V): CB 31.536 31.536 34.282 -2.746 RESID 70 (V): H 8.913 8.913 8.718 0.195 RESID 71 (P): HA 4.227 4.227 2.805 1.422 RESID 71 (P): CA 59.838 59.838 62.129 -2.291 RESID 71 (P): CB 29.473 29.473 31.690 -2.217 RESID 72 (T): N 121.039 121.039 116.286 4.753 RESID 72 (T): HA 3.597 3.597 3.865 -0.268 RESID 72 (T): CA 63.671 63.671 67.072 -3.401 RESID 72 (T): CB 65.826 65.826 68.513 -2.687 RESID 72 (T): H 8.235 8.235 8.198 0.037 RESID 73 (A): N 120.196 120.196 122.721 -2.525 RESID 73 (A): HA 4.143 4.143 4.157 -0.014 RESID 73 (A): CA 51.471 51.471 54.706 -3.235 RESID 73 (A): CB 16.095 16.095 18.304 -2.209 RESID 73 (A): H 8.466 8.466 8.103 0.363 RESID 74 (S): N 112.214 112.214 115.125 -2.911 RESID 74 (S): HA 4.552 4.552 4.152 0.400 RESID 74 (S): CA 57.492 57.492 61.453 -3.961 RESID 74 (S): CB 62.101 62.101 63.087 -0.987 RESID 74 (S): H 8.019 8.019 7.569 0.450 RESID 75 (V): N 121.652 121.652 120.576 1.076 RESID 75 (V): HA 3.255 3.255 3.628 -0.373 RESID 75 (V): CA 65.007 65.007 66.852 -1.845 RESID 75 (V): CB 29.350 29.350 30.721 -1.371 RESID 75 (V): H 7.222 7.222 7.767 -0.545 RESID 76 (T): N 113.812 113.812 115.970 -2.158 RESID 76 (T): HA 3.963 3.963 3.924 0.039 RESID 76 (T): CA 63.804 63.804 67.647 -3.843 RESID 76 (T): CB 65.567 65.567 68.410 -2.843 RESID 76 (T): H 8.107 8.107 7.741 0.366 RESID 77 (E): N 121.634 121.634 119.237 2.397 RESID 77 (E): HA 4.033 4.033 4.132 -0.099 RESID 77 (E): CA 56.356 56.356 58.291 -1.935 RESID 77 (E): CB 27.032 27.032 29.457 -2.425 RESID 77 (E): H 7.737 7.737 7.627 0.110 RESID 78 (I): N 119.383 119.383 117.193 2.190 RESID 78 (I): HA 3.611 3.611 4.143 -0.532 RESID 78 (I): CA 63.089 63.089 63.109 -0.020 RESID 78 (I): CB 35.616 35.616 39.309 -3.693 RESID 78 (I): H 7.694 7.694 7.343 0.351 RESID 79 (Q): N 116.015 116.015 119.809 -3.794 RESID 79 (Q): HA 3.928 3.928 4.070 -0.142 RESID 79 (Q): CA 56.668 56.668 58.892 -2.224 RESID 79 (Q): CB 26.407 26.407 28.406 -1.999 RESID 79 (Q): H 8.319 8.319 8.150 0.169 RESID 80 (E): N 116.824 116.824 116.828 -0.004 RESID 80 (E): HA 4.067 4.067 4.294 -0.227 RESID 80 (E): CA 55.591 55.591 57.937 -2.346 RESID 80 (E): CB 27.429 27.429 30.222 -2.793 RESID 80 (E): H 7.884 7.884 8.176 -0.292 RESID 81 (K): N 118.113 118.113 117.306 0.807 RESID 81 (K): HA 4.194 4.194 4.528 -0.334 RESID 81 (K): CA 54.843 54.843 55.376 -0.533 RESID 81 (K): CB 32.776 32.776 33.957 -1.181 RESID 81 (K): H 7.396 7.396 7.966 -0.570 RESID 82 (W): N 119.572 119.572 121.172 -1.600 RESID 82 (W): HA 4.112 4.112 4.535 -0.423 RESID 82 (W): CA 55.919 55.919 57.061 -1.142 RESID 82 (W): CB 27.453 27.453 30.365 -2.912 RESID 82 (W): H 7.966 7.966 7.703 0.263 RESID 83 (H): N 126.139 126.139 120.533 5.606 RESID 83 (H): HA 4.664 4.664 4.603 0.061 RESID 83 (H): CA 51.655 51.655 54.831 -3.176 RESID 83 (H): CB 28.017 28.017 33.538 -5.521 RESID 83 (H): H 8.566 8.566 7.155 1.411 RESID 84 (D): N 125.751 125.751 122.961 2.790 RESID 84 (D): HA 4.999 4.999 4.813 0.186 RESID 84 (D): CA 52.619 52.619 55.068 -2.449 RESID 84 (D): CB 39.741 39.741 41.015 -1.274 RESID 84 (D): H 8.913 8.913 8.514 0.399 RESID 85 (S): N 116.332 116.332 118.541 -2.209 RESID 85 (S): HA 4.924 4.924 4.472 0.452 RESID 85 (S): CA 53.657 53.657 57.575 -3.918 RESID 85 (S): CB 64.982 64.982 64.253 0.729 RESID 85 (S): H 9.621 9.621 8.368 1.253 RESID 86 (R): N 118.680 118.680 122.498 -3.818 RESID 86 (R): HA 4.058 4.058 4.235 -0.177 RESID 86 (R): CA 55.847 55.847 58.449 -2.602 RESID 86 (R): CB 27.132 27.132 30.074 -2.942 RESID 86 (R): H 8.695 8.695 8.926 -0.231 RESID 87 (R): N 117.323 117.323 117.052 0.271 RESID 87 (R): HA 4.276 4.276 4.375 -0.099 RESID 87 (R): CA 53.989 53.989 55.570 -1.581 RESID 87 (R): CB 29.582 29.582 32.225 -2.643 RESID 87 (R): H 7.710 7.710 7.664 0.046 RESID 88 (W): N 115.976 115.976 118.675 -2.699 RESID 88 (W): HA 5.877 5.877 5.332 0.545 RESID 88 (W): CA 52.411 52.411 56.643 -4.232 RESID 88 (W): CB 32.110 32.110 32.432 -0.322 RESID 88 (W): H 7.374 7.374 7.568 -0.194 RESID 89 (Q): N 118.426 118.426 121.405 -2.979 RESID 89 (Q): HA 5.527 5.527 5.333 0.194 RESID 89 (Q): CA 52.665 52.665 55.009 -2.344 RESID 89 (Q): CB 29.926 29.926 31.205 -1.279 RESID 89 (Q): H 8.803 8.803 8.725 0.078 RESID 90 (L): N 127.680 127.680 125.416 2.264 RESID 90 (L): HA 5.229 5.229 4.719 0.510 RESID 90 (L): CA 50.846 50.846 54.859 -4.013 RESID 90 (L): CB 39.965 39.965 42.340 -2.375 RESID 90 (L): H 8.518 8.518 9.326 -0.808 RESID 91 (S): N 121.513 121.513 110.268 11.245 RESID 91 (S): HA 4.639 4.639 4.517 0.122 RESID 91 (S): CA 54.241 54.241 57.809 -3.568 RESID 91 (S): CB 63.274 63.274 65.083 -1.809 RESID 91 (S): H 8.979 8.979 8.131 0.848 RESID 92 (V): N 120.290 120.290 120.566 -0.276 RESID 92 (V): HA 4.116 4.116 4.103 0.013 RESID 92 (V): CA 59.889 59.889 59.734 0.155 RESID 92 (V): CB 30.225 30.225 33.731 -3.506 RESID 92 (V): H 8.277 8.277 8.424 -0.147 RESID 93 (A): N 130.076 130.076 126.843 3.233 RESID 93 (A): HA 4.179 4.179 4.383 -0.204 RESID 93 (A): CA 50.193 50.193 52.473 -2.280 RESID 93 (A): CB 16.620 16.620 19.404 -2.784 RESID 93 (A): H 8.521 8.521 8.371 0.150 RESID 94 (T): N 113.705 113.705 112.746 0.959 RESID 94 (T): HA 4.190 4.190 4.463 -0.273 RESID 94 (T): CA 65.409 65.409 63.331 2.078 RESID 94 (T): CB 67.702 67.702 69.593 -1.891 RESID 94 (T): H 8.099 8.099 8.571 -0.472 N HA C CA CB H RESID 4 (S): 1.674 -0.411 ----- -2.063 -4.087 0.191 RESID 5 (G): 2.216 ----- ----- -1.816 ----- 0.155 RESID 6 (A): -0.638 -0.215 ----- -1.813 -2.768 -0.098 RESID 7 (T): 1.450 -0.377 ----- -3.391 -2.685 0.427 RESID 8 (S): -0.194 -0.329 ----- -1.868 -2.850 -0.107 RESID 9 (V): 1.756 -0.384 ----- -1.983 -1.896 -0.138 RESID 10 (D): -2.328 -0.194 ----- -2.718 -3.535 -0.135 RESID 11 (Q): -1.679 -0.352 ----- -2.063 -3.815 -0.257 RESID 12 (R): -2.276 -0.361 ----- 3.031 -2.875 -0.469 RESID 13 (S): 8.735 -0.190 ----- -1.177 -3.499 0.813 RESID 14 (L): -6.100 0.084 ----- -4.005 -1.886 -0.551 RESID 15 (I): 7.983 -0.293 ----- -0.906 -1.058 0.384 RESID 16 (N): 0.548 0.266 ----- ----- -2.106 0.101 RESID 17 (S): 5.635 -0.264 ----- -1.863 -2.576 0.164 RESID 18 (N): 1.571 -0.083 ----- ----- -3.498 0.444 RESID 19 (V): 2.401 -0.627 ----- -1.315 -5.333 0.387 RESID 20 (G): 0.657 ----- ----- -3.134 ----- 0.236 RESID 21 (F): -5.073 0.189 ----- -3.414 0.736 -0.981 RESID 22 (V): -0.792 -0.193 ----- -2.786 -2.760 0.857 RESID 23 (T): 3.293 0.117 ----- -2.608 -3.356 -0.016 RESID 24 (M): 6.796 0.116 ----- -3.428 -3.299 0.787 RESID 25 (I): -1.229 0.137 ----- -2.263 -2.281 0.229 RESID 26 (L): 3.388 0.623 ----- -3.475 -2.363 0.028 RESID 27 (Q): 1.857 -0.029 ----- ----- -2.192 0.887 RESID 28 (C): 1.481 0.359 ----- -3.736 -0.694 -0.073 RESID 29 (S): 2.360 -0.074 ----- -2.994 -2.351 0.140 RESID 30 (I): 4.359 -0.034 ----- -1.614 -2.193 0.442 RESID 31 (E): -3.285 -0.641 ----- -2.602 -2.956 -0.565 RESID 32 (M): 2.103 -0.215 ----- -1.817 0.323 -0.281 RESID 33 (P): ----- -0.103 ----- -2.308 -1.753 ----- RESID 34 (N): -6.954 -0.193 ----- -1.940 -1.760 -0.713 RESID 35 (I): 1.482 0.072 ----- -1.159 -2.101 0.263 RESID 36 (S): 3.440 -0.084 ----- -2.237 -2.733 0.580 RESID 37 (Y): -0.030 0.055 ----- -3.663 -1.788 -0.812 RESID 38 (A): -1.195 0.017 ----- -3.161 -1.237 -0.781 RESID 39 (W): -1.699 -0.107 ----- -2.743 -1.540 -0.573 RESID 40 (K): -1.719 -0.218 ----- -2.591 -2.230 0.258 RESID 41 (E): -1.089 -0.067 ----- -3.357 -3.090 -0.868 RESID 42 (L): -3.152 -0.213 ----- -2.358 -1.980 -0.236 RESID 43 (K): -1.520 -0.248 ----- -3.447 -2.128 0.090 RESID 44 (E): 1.297 -0.193 ----- -2.111 -2.742 0.402 RESID 45 (Q): -3.223 -0.016 ----- 0.706 -1.913 -0.354 RESID 46 (L): -1.523 0.016 ----- -2.715 -3.261 0.614 RESID 47 (G): 2.568 ----- ----- -2.625 ----- 0.224 RESID 48 (E): -3.437 -0.372 ----- -1.735 -2.371 -0.412 RESID 49 (E): -3.151 0.020 ----- -1.970 -1.844 0.052 RESID 50 (I): 1.076 -0.157 ----- -3.195 -5.364 -0.026 RESID 51 (D): -0.221 -0.234 ----- -1.954 -2.475 -0.560 RESID 52 (S): -1.176 -0.004 ----- -2.594 -2.550 0.038 RESID 53 (K): 0.047 -0.054 ----- -2.319 -1.409 -0.181 RESID 54 (V): -2.093 0.161 ----- -1.502 -2.649 -0.651 RESID 55 (K): 4.223 0.162 ----- -3.343 -0.281 0.744 RESID 56 (G): 0.319 ----- ----- -0.433 ----- -0.008 RESID 57 (M): -7.887 0.391 ----- -3.052 -2.853 -0.032 RESID 58 (V): 5.628 -0.299 ----- -3.042 -1.769 -0.151 RESID 59 (F): 0.523 0.282 ----- -1.604 -2.038 0.012 RESID 60 (L): -5.280 -0.008 ----- -3.386 -2.327 -0.222 RESID 61 (K): -0.016 -0.173 ----- -2.108 -2.623 -0.114 RESID 62 (G): 1.453 ----- ----- -1.618 ----- 0.273 RESID 63 (K): -6.224 ----- ----- ----- ----- 0.274 RESID 64 (L): ----- -0.279 ----- -2.439 -3.916 ----- RESID 65 (G): 1.178 ----- ----- -2.800 ----- -0.172 RESID 66 (V): -2.487 0.209 ----- -3.100 -1.503 0.504 RESID 67 (C): 1.071 0.823 ----- -3.514 -2.547 0.281 RESID 68 (F): 1.695 -0.172 ----- -2.873 -3.362 0.336 RESID 69 (D): -0.462 0.356 ----- -3.884 -3.699 0.562 RESID 70 (V): -2.709 0.534 ----- -2.865 -2.746 0.195 RESID 71 (P): ----- 1.422 ----- -2.291 -2.217 ----- RESID 72 (T): 4.753 -0.268 ----- -3.401 -2.687 0.037 RESID 73 (A): -2.525 -0.014 ----- -3.235 -2.209 0.363 RESID 74 (S): -2.911 0.400 ----- -3.961 -0.987 0.450 RESID 75 (V): 1.076 -0.373 ----- -1.845 -1.371 -0.545 RESID 76 (T): -2.158 0.039 ----- -3.843 -2.843 0.366 RESID 77 (E): 2.397 -0.099 ----- -1.935 -2.425 0.110 RESID 78 (I): 2.190 -0.532 ----- -0.020 -3.693 0.351 RESID 79 (Q): -3.794 -0.142 ----- -2.224 -1.999 0.169 RESID 80 (E): -0.004 -0.227 ----- -2.346 -2.793 -0.292 RESID 81 (K): 0.807 -0.334 ----- -0.533 -1.181 -0.570 RESID 82 (W): -1.600 -0.423 ----- -1.142 -2.912 0.263 RESID 83 (H): 5.606 0.061 ----- -3.176 -5.521 1.411 RESID 84 (D): 2.790 0.186 ----- -2.449 -1.274 0.399 RESID 85 (S): -2.209 0.452 ----- -3.918 0.729 1.253 RESID 86 (R): -3.818 -0.177 ----- -2.602 -2.942 -0.231 RESID 87 (R): 0.271 -0.099 ----- -1.581 -2.643 0.046 RESID 88 (W): -2.699 0.545 ----- -4.232 -0.322 -0.194 RESID 89 (Q): -2.979 0.194 ----- -2.344 -1.279 0.078 RESID 90 (L): 2.264 0.510 ----- -4.013 -2.375 -0.808 RESID 91 (S): 11.245 0.122 ----- -3.568 -1.809 0.848 RESID 92 (V): -0.276 0.013 ----- 0.155 -3.506 -0.147 RESID 93 (A): 3.233 -0.204 ----- -2.280 -2.784 0.150 RESID 94 (T): 0.959 -0.273 ----- 2.078 -1.891 -0.472 DATA CS_STAT_INFO N RMS: 3.368 ppm Count: 89 Average Difference: -0.193 +/- 3.381 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 85 Average Difference: 0.037 +/- 0.326 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: 2.649 ppm Count: 88 Average Difference: 2.347 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 2.609 ppm Count: 85 Average Difference: 2.354 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 89 Average Difference: -0.052 +/- 0.468 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 117.820 5.802 RESID 3 (I): HA 4.115 4.115 4.254 -0.139 RESID 3 (I): CA 58.302 58.302 61.571 -3.269 RESID 3 (I): CB 36.212 36.212 38.262 -2.050 RESID 3 (I): H 8.271 8.271 7.321 0.950 RESID 4 (S): N 120.605 120.605 115.277 5.328 RESID 4 (S): HA 4.368 4.368 4.695 -0.327 RESID 4 (S): CA 55.796 55.796 57.643 -1.847 RESID 4 (S): CB 60.945 60.945 65.881 -4.936 RESID 4 (S): H 8.425 8.425 7.369 1.056 RESID 5 (G): N 111.455 111.455 108.225 3.230 RESID 5 (G): CA 42.781 42.781 45.384 -2.603 RESID 5 (G): H 8.406 8.406 8.364 0.042 RESID 6 (A): N 123.660 123.660 125.243 -1.583 RESID 6 (A): HA 4.319 4.319 4.962 -0.643 RESID 6 (A): CA 49.894 49.894 52.583 -2.689 RESID 6 (A): CB 16.928 16.928 20.227 -3.299 RESID 6 (A): H 8.103 8.103 8.467 -0.364 RESID 7 (T): N 113.014 113.014 114.894 -1.880 RESID 7 (T): HA 4.309 4.309 4.510 -0.201 RESID 7 (T): CA 58.886 58.886 62.357 -3.471 RESID 7 (T): CB 67.461 67.461 69.829 -2.368 RESID 7 (T): H 8.108 8.108 7.797 0.311 RESID 8 (S): N 118.032 118.032 124.704 -6.672 RESID 8 (S): HA 4.434 4.434 4.679 -0.245 RESID 8 (S): CA 55.537 55.537 57.658 -2.121 RESID 8 (S): CB 61.305 61.305 63.075 -1.770 RESID 8 (S): H 8.222 8.222 8.646 -0.424 RESID 9 (V): N 121.129 121.129 122.228 -1.099 RESID 9 (V): HA 4.022 4.022 4.149 -0.127 RESID 9 (V): CA 60.014 60.014 61.629 -1.615 RESID 9 (V): CB 30.139 30.139 29.651 0.488 RESID 9 (V): H 8.098 8.098 8.306 -0.208 RESID 10 (D): N 123.102 123.102 125.897 -2.795 RESID 10 (D): HA 4.503 4.503 4.919 -0.416 RESID 10 (D): CA 51.635 51.635 54.018 -2.383 RESID 10 (D): CB 38.671 38.671 40.752 -2.081 RESID 10 (D): H 8.242 8.242 8.221 0.021 RESID 11 (Q): N 121.449 121.449 120.177 1.272 RESID 11 (Q): HA 4.165 4.165 4.517 -0.352 RESID 11 (Q): CA 53.773 53.773 55.326 -1.553 RESID 11 (Q): CB 26.558 26.558 29.448 -2.890 RESID 11 (Q): H 8.247 8.247 7.901 0.346 RESID 12 (R): N 121.029 121.029 120.129 0.900 RESID 12 (R): HA 4.227 4.227 4.778 -0.551 RESID 12 (R): CA 59.634 59.634 55.956 3.678 RESID 12 (R): CB 28.284 28.284 31.163 -2.879 RESID 12 (R): H 8.215 8.215 8.800 -0.585 RESID 13 (S): N 121.168 121.168 114.148 7.020 RESID 13 (S): HA 4.327 4.327 4.730 -0.403 RESID 13 (S): CA 56.317 56.317 57.616 -1.299 RESID 13 (S): CB 61.153 61.153 65.683 -4.530 RESID 13 (S): H 8.483 8.483 7.932 0.551 RESID 14 (L): N 115.731 115.731 123.996 -8.265 RESID 14 (L): HA 4.247 4.247 4.380 -0.133 RESID 14 (L): CA 52.873 52.873 56.072 -3.199 RESID 14 (L): CB 39.689 39.689 40.919 -1.230 RESID 14 (L): H 8.124 8.124 8.671 -0.547 RESID 15 (I): N 119.991 119.991 112.838 7.153 RESID 15 (I): HA 3.997 3.997 4.682 -0.685 RESID 15 (I): CA 58.840 58.840 60.063 -1.223 RESID 15 (I): CB 36.205 36.205 39.382 -3.177 RESID 15 (I): H 7.859 7.859 7.542 0.317 RESID 16 (N): N 120.780 120.780 122.025 -1.245 RESID 16 (N): HA 4.713 4.713 4.491 0.222 RESID 16 (N): CB 36.453 36.453 38.307 -1.854 RESID 16 (N): H 8.014 8.014 8.235 -0.221 RESID 17 (S): N 115.640 115.640 112.633 3.007 RESID 17 (S): HA 4.300 4.300 4.545 -0.245 RESID 17 (S): CA 56.001 56.001 58.552 -2.551 RESID 17 (S): CB 60.894 60.894 62.752 -1.858 RESID 17 (S): H 8.121 8.121 7.917 0.204 RESID 18 (N): N 121.876 121.876 120.779 1.097 RESID 18 (N): HA 4.731 4.731 4.853 -0.122 RESID 18 (N): CB 36.293 36.293 39.403 -3.110 RESID 18 (N): H 8.376 8.376 7.677 0.699 RESID 19 (V): N 120.480 120.480 122.624 -2.144 RESID 19 (V): HA 4.029 4.029 4.153 -0.124 RESID 19 (V): CA 60.348 60.348 60.793 -0.445 RESID 19 (V): CB 29.903 29.903 34.537 -4.634 RESID 19 (V): H 8.022 8.022 7.819 0.203 RESID 20 (G): N 112.265 112.265 115.532 -3.267 RESID 20 (G): CA 42.698 42.698 46.275 -3.577 RESID 20 (G): H 8.567 8.567 8.486 0.081 RESID 21 (F): N 119.701 119.701 119.267 0.434 RESID 21 (F): HA 5.133 5.133 5.557 -0.424 RESID 21 (F): CA 54.358 54.358 56.922 -2.564 RESID 21 (F): CB 40.894 40.894 43.504 -2.610 RESID 21 (F): H 7.917 7.917 7.985 -0.068 RESID 22 (V): N 120.733 120.733 121.210 -0.477 RESID 22 (V): HA 4.261 4.261 4.519 -0.258 RESID 22 (V): CA 57.972 57.972 59.920 -1.948 RESID 22 (V): CB 33.078 33.078 36.233 -3.155 RESID 22 (V): H 9.221 9.221 8.966 0.255 RESID 23 (T): N 123.388 123.388 120.685 2.703 RESID 23 (T): HA 4.967 4.967 4.691 0.276 RESID 23 (T): CA 59.731 59.731 62.818 -3.087 RESID 23 (T): CB 66.715 66.715 69.266 -2.552 RESID 23 (T): H 8.403 8.403 8.256 0.147 RESID 24 (M): N 125.957 125.957 123.494 2.463 RESID 24 (M): HA 4.702 4.702 4.652 0.050 RESID 24 (M): CA 51.056 51.056 54.645 -3.589 RESID 24 (M): CB 32.115 32.115 35.314 -3.199 RESID 24 (M): H 9.289 9.289 8.696 0.593 RESID 25 (I): N 117.652 117.652 119.392 -1.740 RESID 25 (I): HA 4.399 4.399 4.429 -0.030 RESID 25 (I): CA 56.759 56.759 58.941 -2.182 RESID 25 (I): CB 37.870 37.870 39.952 -2.082 RESID 25 (I): H 8.572 8.572 8.168 0.404 RESID 26 (L): N 130.281 130.281 125.520 4.761 RESID 26 (L): HA 5.214 5.214 4.700 0.514 RESID 26 (L): CA 50.111 50.111 52.992 -2.881 RESID 26 (L): CB 41.363 41.363 44.971 -3.608 RESID 26 (L): H 8.901 8.901 8.857 0.044 RESID 27 (Q): N 125.400 125.400 124.116 1.284 RESID 27 (Q): HA 4.773 4.773 4.785 -0.013 RESID 27 (Q): CB 29.511 29.511 30.076 -0.565 RESID 27 (Q): H 9.330 9.330 8.682 0.647 RESID 28 (C): N 124.065 124.065 122.109 1.956 RESID 28 (C): HA 5.123 5.123 4.824 0.299 RESID 28 (C): CA 53.035 53.035 56.366 -3.331 RESID 28 (C): CB 29.179 29.179 28.980 0.199 RESID 28 (C): H 8.585 8.585 7.915 0.670 RESID 29 (S): N 121.076 121.076 116.359 4.717 RESID 29 (S): HA 4.160 4.160 4.386 -0.226 RESID 29 (S): CA 57.073 57.073 59.185 -2.112 RESID 29 (S): CB 60.725 60.725 62.955 -2.229 RESID 29 (S): H 8.519 8.519 8.035 0.484 RESID 30 (I): N 117.987 117.987 114.089 3.898 RESID 30 (I): HA 4.308 4.308 4.403 -0.095 RESID 30 (I): CA 56.581 56.581 58.884 -2.303 RESID 30 (I): CB 39.391 39.391 41.376 -1.985 RESID 30 (I): H 7.343 7.343 7.033 0.310 RESID 31 (E): N 119.585 119.585 121.018 -1.433 RESID 31 (E): HA 3.678 3.678 4.394 -0.716 RESID 31 (E): CA 54.224 54.224 57.375 -3.151 RESID 31 (E): CB 27.361 27.361 30.245 -2.884 RESID 31 (E): H 7.901 7.901 8.347 -0.446 RESID 32 (M): N 126.504 126.504 123.964 2.540 RESID 32 (M): HA 4.297 4.297 4.142 0.155 RESID 32 (M): CA 50.919 50.919 52.215 -1.296 RESID 32 (M): CB 32.696 32.696 33.161 -0.465 RESID 32 (M): H 8.406 8.406 8.686 -0.280 RESID 33 (P): HA 4.191 4.191 4.308 -0.117 RESID 33 (P): CA 61.767 61.767 64.105 -2.338 RESID 33 (P): CB 30.026 30.026 31.886 -1.860 RESID 34 (N): N 107.313 107.313 113.283 -5.970 RESID 34 (N): HA 4.816 4.816 5.007 -0.191 RESID 34 (N): CA 49.972 49.972 51.632 -1.660 RESID 34 (N): CB 38.137 38.137 41.164 -3.027 RESID 34 (N): H 7.077 7.077 7.662 -0.585 RESID 35 (I): N 122.015 122.015 121.303 0.712 RESID 35 (I): HA 3.943 3.943 3.875 0.068 RESID 35 (I): CA 61.775 61.775 63.426 -1.651 RESID 35 (I): CB 36.390 36.390 38.574 -2.184 RESID 35 (I): H 9.109 9.109 8.848 0.261 RESID 36 (S): N 119.851 119.851 115.873 3.978 RESID 36 (S): HA 4.366 4.366 4.383 -0.017 RESID 36 (S): CA 59.274 59.274 61.188 -1.914 RESID 36 (S): CB 59.818 59.818 62.541 -2.723 RESID 36 (S): H 8.936 8.936 8.782 0.154 RESID 37 (Y): N 122.338 122.338 121.844 0.494 RESID 37 (Y): HA 4.203 4.203 4.179 0.024 RESID 37 (Y): CA 59.185 59.185 62.493 -3.308 RESID 37 (Y): CB 36.393 36.393 38.288 -1.895 RESID 37 (Y): H 7.808 7.808 8.085 -0.277 RESID 38 (A): N 120.761 120.761 121.371 -0.610 RESID 38 (A): HA 3.871 3.871 4.021 -0.149 RESID 38 (A): CA 51.797 51.797 54.743 -2.946 RESID 38 (A): CB 16.656 16.656 17.799 -1.143 RESID 38 (A): H 7.364 7.364 7.810 -0.446 RESID 39 (W): N 115.813 115.813 118.951 -3.138 RESID 39 (W): HA 4.076 4.076 4.014 0.062 RESID 39 (W): CA 57.730 57.730 60.495 -2.765 RESID 39 (W): CB 27.712 27.712 29.288 -1.577 RESID 39 (W): H 7.134 7.134 7.584 -0.450 RESID 40 (K): N 117.209 117.209 118.437 -1.228 RESID 40 (K): HA 3.849 3.849 3.765 0.084 RESID 40 (K): CA 56.984 56.984 60.581 -3.597 RESID 40 (K): CB 29.989 29.989 31.992 -2.003 RESID 40 (K): H 8.091 8.091 8.566 -0.475 RESID 41 (E): N 119.521 119.521 118.803 0.718 RESID 41 (E): HA 3.954 3.954 3.838 0.116 RESID 41 (E): CA 55.902 55.902 59.380 -3.478 RESID 41 (E): CB 25.922 25.922 28.813 -2.891 RESID 41 (E): H 6.674 6.674 7.327 -0.653 RESID 42 (L): N 117.269 117.269 119.879 -2.610 RESID 42 (L): HA 3.887 3.887 4.064 -0.177 RESID 42 (L): CA 55.840 55.840 58.650 -2.809 RESID 42 (L): CB 39.838 39.838 41.767 -1.929 RESID 42 (L): H 7.866 7.866 7.913 -0.047 RESID 43 (K): N 117.633 117.633 119.782 -2.149 RESID 43 (K): HA 3.969 3.969 4.194 -0.225 RESID 43 (K): CA 56.007 56.007 59.669 -3.662 RESID 43 (K): CB 30.092 30.092 32.238 -2.146 RESID 43 (K): H 8.458 8.458 8.437 0.021 RESID 44 (E): N 120.906 120.906 119.206 1.700 RESID 44 (E): HA 3.843 3.843 4.029 -0.186 RESID 44 (E): CA 56.955 56.955 59.245 -2.289 RESID 44 (E): CB 26.855 26.855 29.557 -2.702 RESID 44 (E): H 8.013 8.013 8.314 -0.301 RESID 45 (Q): N 113.584 113.584 118.268 -4.684 RESID 45 (Q): HA 4.138 4.138 4.175 -0.037 RESID 45 (Q): CA 58.177 58.177 57.606 0.570 RESID 45 (Q): CB 27.536 27.536 29.336 -1.800 RESID 45 (Q): H 7.665 7.665 7.827 -0.162 RESID 46 (L): N 114.594 114.594 116.609 -2.015 RESID 46 (L): HA 4.470 4.470 4.220 0.250 RESID 46 (L): CA 51.929 51.929 55.304 -3.375 RESID 46 (L): CB 39.636 39.636 42.576 -2.940 RESID 46 (L): H 8.652 8.652 8.129 0.523 RESID 47 (G): N 110.084 110.084 105.872 4.212 RESID 47 (G): CA 41.839 41.839 44.284 -2.445 RESID 47 (G): H 7.642 7.642 7.582 0.060 RESID 48 (E): N 118.535 118.535 123.075 -4.540 RESID 48 (E): HA 3.712 3.712 4.034 -0.322 RESID 48 (E): CA 56.422 56.422 58.535 -2.113 RESID 48 (E): CB 27.465 27.465 29.728 -2.263 RESID 48 (E): H 8.348 8.348 8.831 -0.483 RESID 49 (E): N 114.460 114.460 118.116 -3.656 RESID 49 (E): HA 4.373 4.373 4.313 0.060 RESID 49 (E): CA 54.413 54.413 56.137 -1.724 RESID 49 (E): CB 25.961 25.961 29.033 -3.072 RESID 49 (E): H 8.498 8.498 8.334 0.164 RESID 50 (I): N 121.524 121.524 121.917 -0.393 RESID 50 (I): HA 4.102 4.102 3.782 0.320 RESID 50 (I): CA 57.703 57.703 63.392 -5.689 RESID 50 (I): CB 35.737 35.737 38.450 -2.713 RESID 50 (I): H 7.617 7.617 7.346 0.271 RESID 51 (D): N 119.881 119.881 118.148 1.733 RESID 51 (D): HA 4.300 4.300 4.042 0.258 RESID 51 (D): CA 53.532 53.532 56.247 -2.715 RESID 51 (D): CB 37.198 37.198 39.543 -2.345 RESID 51 (D): H 7.926 7.926 8.274 -0.348 RESID 52 (S): N 113.164 113.164 114.865 -1.701 RESID 52 (S): HA 4.403 4.403 4.232 0.171 RESID 52 (S): CA 56.968 56.968 60.839 -3.871 RESID 52 (S): CB 61.183 61.183 63.585 -2.402 RESID 52 (S): H 7.888 7.888 7.632 0.256 RESID 53 (K): N 120.411 120.411 119.008 1.403 RESID 53 (K): HA 4.454 4.454 4.264 0.190 RESID 53 (K): CA 53.813 53.813 57.341 -3.528 RESID 53 (K): CB 32.359 32.359 33.109 -0.750 RESID 53 (K): H 7.714 7.714 7.872 -0.158 RESID 54 (V): N 116.701 116.701 119.823 -3.122 RESID 54 (V): HA 4.467 4.467 4.261 0.206 RESID 54 (V): CA 59.565 59.565 63.888 -4.323 RESID 54 (V): CB 30.833 30.833 32.852 -2.019 RESID 54 (V): H 7.041 7.041 7.347 -0.306 RESID 55 (K): N 125.891 125.891 124.444 1.447 RESID 55 (K): HA 4.748 4.748 4.659 0.089 RESID 55 (K): CA 51.602 51.602 54.091 -2.489 RESID 55 (K): CB 33.288 33.288 34.193 -0.905 RESID 55 (K): H 9.138 9.138 8.457 0.681 RESID 56 (G): N 109.312 109.312 109.613 -0.301 RESID 56 (G): CA 44.716 44.716 44.882 -0.166 RESID 56 (G): H 8.489 8.489 8.561 -0.072 RESID 57 (M): N 118.391 118.391 127.365 -8.974 RESID 57 (M): HA 4.930 4.930 4.712 0.218 RESID 57 (M): CA 53.906 53.906 56.565 -2.659 RESID 57 (M): CB 30.841 30.841 33.646 -2.805 RESID 57 (M): H 8.039 8.039 8.089 -0.050 RESID 58 (V): N 124.257 124.257 118.804 5.453 RESID 58 (V): HA 4.449 4.449 4.702 -0.253 RESID 58 (V): CA 57.050 57.050 60.077 -3.026 RESID 58 (V): CB 33.856 33.856 34.862 -1.006 RESID 58 (V): H 8.780 8.780 9.081 -0.301 RESID 59 (F): N 120.512 120.512 122.530 -2.018 RESID 59 (F): HA 4.975 4.975 4.487 0.488 RESID 59 (F): CA 56.564 56.564 60.484 -3.920 RESID 59 (F): CB 37.690 37.690 39.465 -1.776 RESID 59 (F): H 8.432 8.432 8.706 -0.274 RESID 60 (L): N 120.934 120.934 122.524 -1.590 RESID 60 (L): HA 4.376 4.376 4.503 -0.127 RESID 60 (L): CA 51.227 51.227 53.629 -2.402 RESID 60 (L): CB 40.525 40.525 43.936 -3.411 RESID 60 (L): H 8.291 8.291 8.081 0.210 RESID 61 (K): N 122.117 122.117 120.832 1.285 RESID 61 (K): HA 3.981 3.981 4.082 -0.101 RESID 61 (K): CA 55.543 55.543 57.224 -1.681 RESID 61 (K): CB 29.642 29.642 30.614 -0.972 RESID 61 (K): H 8.371 8.371 8.507 -0.136 RESID 62 (G): N 114.590 114.590 112.285 2.305 RESID 62 (G): CA 42.972 42.972 44.255 -1.283 RESID 62 (G): H 8.870 8.870 7.882 0.988 RESID 63 (K): N 111.406 111.406 118.948 -7.542 RESID 63 (K): H 8.129 8.129 8.675 -0.546 RESID 64 (L): HA 4.466 4.466 5.082 -0.616 RESID 64 (L): CA 52.271 52.271 53.851 -1.580 RESID 64 (L): CB 38.456 38.456 42.346 -3.890 RESID 65 (G): N 105.164 105.164 105.271 -0.107 RESID 65 (G): CA 42.592 42.592 45.676 -3.084 RESID 65 (G): H 7.375 7.375 7.415 -0.040 RESID 66 (V): N 111.490 111.490 118.205 -6.715 RESID 66 (V): HA 5.391 5.391 4.963 0.428 RESID 66 (V): CA 56.267 56.267 59.913 -3.646 RESID 66 (V): CB 34.051 34.051 35.668 -1.617 RESID 66 (V): H 9.127 9.127 8.046 1.081 RESID 67 (C): N 116.847 116.847 119.269 -2.422 RESID 67 (C): HA 5.494 5.494 5.522 -0.028 RESID 67 (C): CA 52.870 52.870 56.001 -3.131 RESID 67 (C): CB 28.485 28.485 31.664 -3.179 RESID 67 (C): H 8.914 8.914 9.022 -0.108 RESID 68 (F): N 116.013 116.013 114.740 1.273 RESID 68 (F): HA 4.640 4.640 5.002 -0.362 RESID 68 (F): CA 53.636 53.636 56.292 -2.656 RESID 68 (F): CB 36.964 36.964 41.283 -4.319 RESID 68 (F): H 8.118 8.118 8.286 -0.168 RESID 69 (D): N 119.562 119.562 121.808 -2.246 RESID 69 (D): HA 5.737 5.737 5.611 0.126 RESID 69 (D): CA 50.163 50.163 54.585 -4.422 RESID 69 (D): CB 40.589 40.589 43.485 -2.896 RESID 69 (D): H 8.999 8.999 8.607 0.392 RESID 70 (V): N 114.283 114.283 115.927 -1.644 RESID 70 (V): HA 5.334 5.334 4.919 0.415 RESID 70 (V): CA 54.964 54.964 57.958 -2.994 RESID 70 (V): CB 31.536 31.536 34.234 -2.699 RESID 70 (V): H 8.913 8.913 9.107 -0.194 RESID 71 (P): HA 4.227 4.227 3.772 0.455 RESID 71 (P): CA 59.838 59.838 61.662 -1.824 RESID 71 (P): CB 29.473 29.473 31.616 -2.143 RESID 72 (T): N 121.039 121.039 120.628 0.411 RESID 72 (T): HA 3.597 3.597 3.746 -0.149 RESID 72 (T): CA 63.671 63.671 67.294 -3.623 RESID 72 (T): CB 65.826 65.826 68.323 -2.498 RESID 72 (T): H 8.235 8.235 8.399 -0.164 RESID 73 (A): N 120.196 120.196 122.800 -2.604 RESID 73 (A): HA 4.143 4.143 3.998 0.145 RESID 73 (A): CA 51.471 51.471 54.881 -3.410 RESID 73 (A): CB 16.095 16.095 17.993 -1.898 RESID 73 (A): H 8.466 8.466 8.499 -0.033 RESID 74 (S): N 112.214 112.214 114.267 -2.053 RESID 74 (S): HA 4.552 4.552 4.290 0.262 RESID 74 (S): CA 57.492 57.492 60.876 -3.384 RESID 74 (S): CB 62.101 62.101 63.167 -1.066 RESID 74 (S): H 8.019 8.019 7.611 0.408 RESID 75 (V): N 121.652 121.652 122.989 -1.337 RESID 75 (V): HA 3.255 3.255 3.706 -0.451 RESID 75 (V): CA 65.007 65.007 66.497 -1.490 RESID 75 (V): CB 29.350 29.350 30.852 -1.502 RESID 75 (V): H 7.222 7.222 8.553 -1.331 RESID 76 (T): N 113.812 113.812 113.970 -0.158 RESID 76 (T): HA 3.963 3.963 4.001 -0.038 RESID 76 (T): CA 63.804 63.804 67.231 -3.427 RESID 76 (T): CB 65.567 65.567 68.386 -2.819 RESID 76 (T): H 8.107 8.107 7.657 0.450 RESID 77 (E): N 121.634 121.634 119.442 2.192 RESID 77 (E): HA 4.033 4.033 4.363 -0.330 RESID 77 (E): CA 56.356 56.356 56.809 -0.453 RESID 77 (E): CB 27.032 27.032 29.611 -2.579 RESID 77 (E): H 7.737 7.737 7.836 -0.099 RESID 78 (I): N 119.383 119.383 118.624 0.759 RESID 78 (I): HA 3.611 3.611 4.061 -0.450 RESID 78 (I): CA 63.089 63.089 62.820 0.269 RESID 78 (I): CB 35.616 35.616 39.966 -4.350 RESID 78 (I): H 7.694 7.694 7.678 0.016 RESID 79 (Q): N 116.015 116.015 119.487 -3.472 RESID 79 (Q): HA 3.928 3.928 4.045 -0.117 RESID 79 (Q): CA 56.668 56.668 59.438 -2.770 RESID 79 (Q): CB 26.407 26.407 28.558 -2.151 RESID 79 (Q): H 8.319 8.319 7.963 0.356 RESID 80 (E): N 116.824 116.824 117.320 -0.496 RESID 80 (E): HA 4.067 4.067 4.176 -0.109 RESID 80 (E): CA 55.591 55.591 58.399 -2.808 RESID 80 (E): CB 27.429 27.429 29.379 -1.950 RESID 80 (E): H 7.884 7.884 7.810 0.074 RESID 81 (K): N 118.113 118.113 116.561 1.552 RESID 81 (K): HA 4.194 4.194 4.483 -0.289 RESID 81 (K): CA 54.843 54.843 55.301 -0.459 RESID 81 (K): CB 32.776 32.776 33.378 -0.602 RESID 81 (K): H 7.396 7.396 7.540 -0.144 RESID 82 (W): N 119.572 119.572 122.746 -3.174 RESID 82 (W): HA 4.112 4.112 4.483 -0.371 RESID 82 (W): CA 55.919 55.919 58.091 -2.172 RESID 82 (W): CB 27.453 27.453 30.327 -2.874 RESID 82 (W): H 7.966 7.966 7.588 0.378 RESID 83 (H): N 126.139 126.139 118.446 7.693 RESID 83 (H): HA 4.664 4.664 4.613 0.051 RESID 83 (H): CA 51.655 51.655 54.914 -3.259 RESID 83 (H): CB 28.017 28.017 33.228 -5.211 RESID 83 (H): H 8.566 8.566 7.180 1.386 RESID 84 (D): N 125.751 125.751 123.897 1.854 RESID 84 (D): HA 4.999 4.999 4.965 0.034 RESID 84 (D): CA 52.619 52.619 54.316 -1.698 RESID 84 (D): CB 39.741 39.741 41.507 -1.766 RESID 84 (D): H 8.913 8.913 8.447 0.466 RESID 85 (S): N 116.332 116.332 119.109 -2.777 RESID 85 (S): HA 4.924 4.924 4.507 0.417 RESID 85 (S): CA 53.657 53.657 58.414 -4.757 RESID 85 (S): CB 64.982 64.982 64.366 0.616 RESID 85 (S): H 9.621 9.621 8.329 1.292 RESID 86 (R): N 118.680 118.680 120.811 -2.131 RESID 86 (R): HA 4.058 4.058 4.153 -0.095 RESID 86 (R): CA 55.847 55.847 58.268 -2.421 RESID 86 (R): CB 27.132 27.132 30.341 -3.209 RESID 86 (R): H 8.695 8.695 8.808 -0.113 RESID 87 (R): N 117.323 117.323 115.529 1.794 RESID 87 (R): HA 4.276 4.276 4.467 -0.191 RESID 87 (R): CA 53.989 53.989 55.559 -1.570 RESID 87 (R): CB 29.582 29.582 31.679 -2.097 RESID 87 (R): H 7.710 7.710 7.967 -0.257 RESID 88 (W): N 115.976 115.976 120.971 -4.995 RESID 88 (W): HA 5.877 5.877 5.491 0.386 RESID 88 (W): CA 52.411 52.411 56.530 -4.119 RESID 88 (W): CB 32.110 32.110 32.298 -0.188 RESID 88 (W): H 7.374 7.374 7.707 -0.333 RESID 89 (Q): N 118.426 118.426 119.368 -0.942 RESID 89 (Q): HA 5.527 5.527 5.777 -0.250 RESID 89 (Q): CA 52.665 52.665 53.795 -1.130 RESID 89 (Q): CB 29.926 29.926 32.710 -2.784 RESID 89 (Q): H 8.803 8.803 9.136 -0.333 RESID 90 (L): N 127.680 127.680 120.470 7.210 RESID 90 (L): HA 5.229 5.229 5.168 0.061 RESID 90 (L): CA 50.846 50.846 52.803 -1.957 RESID 90 (L): CB 39.965 39.965 44.897 -4.932 RESID 90 (L): H 8.518 8.518 8.573 -0.055 RESID 91 (S): N 121.513 121.513 113.052 8.461 RESID 91 (S): HA 4.639 4.639 4.604 0.035 RESID 91 (S): CA 54.241 54.241 57.931 -3.690 RESID 91 (S): CB 63.274 63.274 65.392 -2.118 RESID 91 (S): H 8.979 8.979 8.244 0.735 RESID 92 (V): N 120.290 120.290 119.895 0.395 RESID 92 (V): HA 4.116 4.116 4.312 -0.196 RESID 92 (V): CA 59.889 59.889 60.077 -0.188 RESID 92 (V): CB 30.225 30.225 35.304 -5.079 RESID 92 (V): H 8.277 8.277 8.259 0.018 RESID 93 (A): N 130.076 130.076 130.027 0.049 RESID 93 (A): HA 4.179 4.179 4.313 -0.134 RESID 93 (A): CA 50.193 50.193 52.950 -2.757 RESID 93 (A): CB 16.620 16.620 19.144 -2.524 RESID 93 (A): H 8.521 8.521 8.606 -0.085 RESID 94 (T): N 113.705 113.705 116.557 -2.852 RESID 94 (T): HA 4.190 4.190 4.191 -0.001 RESID 94 (T): CA 65.409 65.409 63.810 1.599 RESID 94 (T): CB 67.702 67.702 69.235 -1.533 RESID 94 (T): H 8.099 8.099 8.353 -0.254 N HA C CA CB H RESID 4 (S): 5.328 -0.327 ----- -1.847 -4.936 1.056 RESID 5 (G): 3.230 ----- ----- -2.603 ----- 0.042 RESID 6 (A): -1.583 -0.643 ----- -2.689 -3.299 -0.364 RESID 7 (T): -1.880 -0.201 ----- -3.471 -2.368 0.311 RESID 8 (S): -6.672 -0.245 ----- -2.121 -1.770 -0.424 RESID 9 (V): -1.099 -0.127 ----- -1.615 0.488 -0.208 RESID 10 (D): -2.795 -0.416 ----- -2.383 -2.081 0.021 RESID 11 (Q): 1.272 -0.352 ----- -1.553 -2.890 0.346 RESID 12 (R): 0.900 -0.551 ----- 3.678 -2.879 -0.585 RESID 13 (S): 7.020 -0.403 ----- -1.299 -4.530 0.551 RESID 14 (L): -8.265 -0.133 ----- -3.199 -1.230 -0.547 RESID 15 (I): 7.153 -0.685 ----- -1.223 -3.177 0.317 RESID 16 (N): -1.245 0.222 ----- ----- -1.854 -0.221 RESID 17 (S): 3.007 -0.245 ----- -2.551 -1.858 0.204 RESID 18 (N): 1.097 -0.122 ----- ----- -3.110 0.699 RESID 19 (V): -2.144 -0.124 ----- -0.445 -4.634 0.203 RESID 20 (G): -3.267 ----- ----- -3.577 ----- 0.081 RESID 21 (F): 0.434 -0.424 ----- -2.564 -2.610 -0.068 RESID 22 (V): -0.477 -0.258 ----- -1.948 -3.155 0.255 RESID 23 (T): 2.703 0.276 ----- -3.087 -2.552 0.147 RESID 24 (M): 2.463 0.050 ----- -3.589 -3.199 0.593 RESID 25 (I): -1.740 -0.030 ----- -2.182 -2.082 0.404 RESID 26 (L): 4.761 0.514 ----- -2.881 -3.608 0.044 RESID 27 (Q): 1.284 -0.013 ----- ----- -0.565 0.647 RESID 28 (C): 1.956 0.299 ----- -3.331 0.199 0.670 RESID 29 (S): 4.717 -0.226 ----- -2.112 -2.229 0.484 RESID 30 (I): 3.898 -0.095 ----- -2.303 -1.985 0.310 RESID 31 (E): -1.433 -0.716 ----- -3.151 -2.884 -0.446 RESID 32 (M): 2.540 0.155 ----- -1.296 -0.465 -0.280 RESID 33 (P): ----- -0.117 ----- -2.338 -1.860 ----- RESID 34 (N): -5.970 -0.191 ----- -1.660 -3.027 -0.585 RESID 35 (I): 0.712 0.068 ----- -1.651 -2.184 0.261 RESID 36 (S): 3.978 -0.017 ----- -1.914 -2.723 0.154 RESID 37 (Y): 0.494 0.024 ----- -3.308 -1.895 -0.277 RESID 38 (A): -0.610 -0.149 ----- -2.946 -1.143 -0.446 RESID 39 (W): -3.138 0.062 ----- -2.765 -1.577 -0.450 RESID 40 (K): -1.228 0.084 ----- -3.597 -2.003 -0.475 RESID 41 (E): 0.718 0.116 ----- -3.478 -2.891 -0.653 RESID 42 (L): -2.610 -0.177 ----- -2.809 -1.929 -0.047 RESID 43 (K): -2.149 -0.225 ----- -3.662 -2.146 0.021 RESID 44 (E): 1.700 -0.186 ----- -2.289 -2.702 -0.301 RESID 45 (Q): -4.684 -0.037 ----- 0.570 -1.800 -0.162 RESID 46 (L): -2.015 0.250 ----- -3.375 -2.940 0.523 RESID 47 (G): 4.212 ----- ----- -2.445 ----- 0.060 RESID 48 (E): -4.540 -0.322 ----- -2.113 -2.263 -0.483 RESID 49 (E): -3.656 0.060 ----- -1.724 -3.072 0.164 RESID 50 (I): -0.393 0.320 ----- -5.689 -2.713 0.271 RESID 51 (D): 1.733 0.258 ----- -2.715 -2.345 -0.348 RESID 52 (S): -1.701 0.171 ----- -3.871 -2.402 0.256 RESID 53 (K): 1.403 0.190 ----- -3.528 -0.750 -0.158 RESID 54 (V): -3.122 0.206 ----- -4.323 -2.019 -0.306 RESID 55 (K): 1.447 0.089 ----- -2.489 -0.905 0.681 RESID 56 (G): -0.301 ----- ----- -0.166 ----- -0.072 RESID 57 (M): -8.974 0.218 ----- -2.659 -2.805 -0.050 RESID 58 (V): 5.453 -0.253 ----- -3.026 -1.006 -0.301 RESID 59 (F): -2.018 0.488 ----- -3.920 -1.776 -0.274 RESID 60 (L): -1.590 -0.127 ----- -2.402 -3.411 0.210 RESID 61 (K): 1.285 -0.101 ----- -1.681 -0.972 -0.136 RESID 62 (G): 2.305 ----- ----- -1.283 ----- 0.988 RESID 63 (K): -7.542 ----- ----- ----- ----- -0.546 RESID 64 (L): ----- -0.616 ----- -1.580 -3.890 ----- RESID 65 (G): -0.107 ----- ----- -3.084 ----- -0.040 RESID 66 (V): -6.715 0.428 ----- -3.646 -1.617 1.081 RESID 67 (C): -2.422 -0.028 ----- -3.131 -3.179 -0.108 RESID 68 (F): 1.273 -0.362 ----- -2.656 -4.319 -0.168 RESID 69 (D): -2.246 0.126 ----- -4.422 -2.896 0.392 RESID 70 (V): -1.644 0.415 ----- -2.994 -2.699 -0.194 RESID 71 (P): ----- 0.455 ----- -1.824 -2.143 ----- RESID 72 (T): 0.411 -0.149 ----- -3.623 -2.498 -0.164 RESID 73 (A): -2.604 0.145 ----- -3.410 -1.898 -0.033 RESID 74 (S): -2.053 0.262 ----- -3.384 -1.066 0.408 RESID 75 (V): -1.337 -0.451 ----- -1.490 -1.502 -1.331 RESID 76 (T): -0.158 -0.038 ----- -3.427 -2.819 0.450 RESID 77 (E): 2.192 -0.330 ----- -0.453 -2.579 -0.099 RESID 78 (I): 0.759 -0.450 ----- 0.269 -4.350 0.016 RESID 79 (Q): -3.472 -0.117 ----- -2.770 -2.151 0.356 RESID 80 (E): -0.496 -0.109 ----- -2.808 -1.950 0.074 RESID 81 (K): 1.552 -0.289 ----- -0.459 -0.602 -0.144 RESID 82 (W): -3.174 -0.371 ----- -2.172 -2.874 0.378 RESID 83 (H): 7.693 0.051 ----- -3.259 -5.211 1.386 RESID 84 (D): 1.854 0.034 ----- -1.698 -1.766 0.466 RESID 85 (S): -2.777 0.417 ----- -4.757 0.616 1.292 RESID 86 (R): -2.131 -0.095 ----- -2.421 -3.209 -0.113 RESID 87 (R): 1.794 -0.191 ----- -1.570 -2.097 -0.257 RESID 88 (W): -4.995 0.386 ----- -4.119 -0.188 -0.333 RESID 89 (Q): -0.942 -0.250 ----- -1.130 -2.784 -0.333 RESID 90 (L): 7.210 0.061 ----- -1.957 -4.932 -0.055 RESID 91 (S): 8.461 0.035 ----- -3.690 -2.118 0.735 RESID 92 (V): 0.395 -0.196 ----- -0.188 -5.079 0.018 RESID 93 (A): 0.049 -0.134 ----- -2.757 -2.524 -0.085 RESID 94 (T): -2.852 -0.001 ----- 1.599 -1.533 -0.254 DATA CS_STAT_INFO N RMS: 3.544 ppm Count: 89 Average Difference: 0.116 +/- 3.562 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 85 Average Difference: 0.066 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.755 ppm Count: 88 Average Difference: 2.396 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 2.636 ppm Count: 85 Average Difference: 2.358 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 89 Average Difference: -0.068 +/- 0.466 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 123.275 0.347 RESID 3 (I): HA 4.115 4.115 4.478 -0.363 RESID 3 (I): CA 58.302 58.302 61.216 -2.914 RESID 3 (I): CB 36.212 36.212 39.637 -3.425 RESID 3 (I): H 8.271 8.271 8.412 -0.141 RESID 4 (S): N 120.605 120.605 122.365 -1.760 RESID 4 (S): HA 4.368 4.368 5.231 -0.863 RESID 4 (S): CA 55.796 55.796 57.214 -1.417 RESID 4 (S): CB 60.945 60.945 65.336 -4.391 RESID 4 (S): H 8.425 8.425 8.750 -0.325 RESID 5 (G): N 111.455 111.455 108.841 2.614 RESID 5 (G): CA 42.781 42.781 44.722 -1.941 RESID 5 (G): H 8.406 8.406 8.298 0.108 RESID 6 (A): N 123.660 123.660 121.038 2.622 RESID 6 (A): HA 4.319 4.319 4.551 -0.232 RESID 6 (A): CA 49.894 49.894 51.186 -1.292 RESID 6 (A): CB 16.928 16.928 20.244 -3.316 RESID 6 (A): H 8.103 8.103 8.109 -0.006 RESID 7 (T): N 113.014 113.014 114.830 -1.816 RESID 7 (T): HA 4.309 4.309 4.355 -0.046 RESID 7 (T): CA 58.886 58.886 62.437 -3.551 RESID 7 (T): CB 67.461 67.461 69.428 -1.967 RESID 7 (T): H 8.108 8.108 8.019 0.089 RESID 8 (S): N 118.032 118.032 118.857 -0.825 RESID 8 (S): HA 4.434 4.434 4.377 0.057 RESID 8 (S): CA 55.537 55.537 58.588 -3.051 RESID 8 (S): CB 61.305 61.305 63.805 -2.500 RESID 8 (S): H 8.222 8.222 8.364 -0.142 RESID 9 (V): N 121.129 121.129 117.225 3.904 RESID 9 (V): HA 4.022 4.022 4.350 -0.328 RESID 9 (V): CA 60.014 60.014 61.961 -1.947 RESID 9 (V): CB 30.139 30.139 32.674 -2.535 RESID 9 (V): H 8.098 8.098 8.249 -0.151 RESID 10 (D): N 123.102 123.102 123.170 -0.068 RESID 10 (D): HA 4.503 4.503 4.525 -0.022 RESID 10 (D): CA 51.635 51.635 54.830 -3.195 RESID 10 (D): CB 38.671 38.671 39.414 -0.743 RESID 10 (D): H 8.242 8.242 8.672 -0.430 RESID 11 (Q): N 121.449 121.449 116.433 5.016 RESID 11 (Q): HA 4.165 4.165 4.626 -0.461 RESID 11 (Q): CA 53.773 53.773 54.740 -0.967 RESID 11 (Q): CB 26.558 26.558 29.553 -2.995 RESID 11 (Q): H 8.247 8.247 7.879 0.368 RESID 12 (R): N 121.029 121.029 120.622 0.407 RESID 12 (R): HA 4.227 4.227 4.216 0.011 RESID 12 (R): CA 59.634 59.634 57.753 1.881 RESID 12 (R): CB 28.284 28.284 30.638 -2.354 RESID 12 (R): H 8.215 8.215 8.725 -0.510 RESID 13 (S): N 121.168 121.168 112.029 9.139 RESID 13 (S): HA 4.327 4.327 4.507 -0.180 RESID 13 (S): CA 56.317 56.317 57.076 -0.759 RESID 13 (S): CB 61.153 61.153 65.061 -3.908 RESID 13 (S): H 8.483 8.483 7.590 0.893 RESID 14 (L): N 115.731 115.731 120.885 -5.154 RESID 14 (L): HA 4.247 4.247 4.175 0.072 RESID 14 (L): CA 52.873 52.873 57.075 -4.202 RESID 14 (L): CB 39.689 39.689 41.809 -2.120 RESID 14 (L): H 8.124 8.124 8.616 -0.492 RESID 15 (I): N 119.991 119.991 112.455 7.536 RESID 15 (I): HA 3.997 3.997 4.362 -0.365 RESID 15 (I): CA 58.840 58.840 60.945 -2.105 RESID 15 (I): CB 36.205 36.205 36.839 -0.634 RESID 15 (I): H 7.859 7.859 7.741 0.118 RESID 16 (N): N 120.780 120.780 120.629 0.151 RESID 16 (N): HA 4.713 4.713 4.450 0.263 RESID 16 (N): CB 36.453 36.453 38.562 -2.109 RESID 16 (N): H 8.014 8.014 7.992 0.022 RESID 17 (S): N 115.640 115.640 110.410 5.230 RESID 17 (S): HA 4.300 4.300 4.472 -0.172 RESID 17 (S): CA 56.001 56.001 57.660 -1.659 RESID 17 (S): CB 60.894 60.894 64.782 -3.888 RESID 17 (S): H 8.121 8.121 8.096 0.025 RESID 18 (N): N 121.876 121.876 120.197 1.679 RESID 18 (N): HA 4.731 4.731 4.866 -0.135 RESID 18 (N): CB 36.293 36.293 39.872 -3.579 RESID 18 (N): H 8.376 8.376 8.032 0.344 RESID 19 (V): N 120.480 120.480 122.992 -2.512 RESID 19 (V): HA 4.029 4.029 4.159 -0.130 RESID 19 (V): CA 60.348 60.348 61.474 -1.125 RESID 19 (V): CB 29.903 29.903 33.997 -4.094 RESID 19 (V): H 8.022 8.022 8.182 -0.160 RESID 20 (G): N 112.265 112.265 114.917 -2.652 RESID 20 (G): CA 42.698 42.698 46.199 -3.501 RESID 20 (G): H 8.567 8.567 8.658 -0.091 RESID 21 (F): N 119.701 119.701 119.336 0.365 RESID 21 (F): HA 5.133 5.133 5.530 -0.397 RESID 21 (F): CA 54.358 54.358 57.203 -2.845 RESID 21 (F): CB 40.894 40.894 43.736 -2.841 RESID 21 (F): H 7.917 7.917 8.137 -0.220 RESID 22 (V): N 120.733 120.733 119.714 1.019 RESID 22 (V): HA 4.261 4.261 4.401 -0.140 RESID 22 (V): CA 57.972 57.972 59.713 -1.741 RESID 22 (V): CB 33.078 33.078 36.825 -3.747 RESID 22 (V): H 9.221 9.221 9.022 0.199 RESID 23 (T): N 123.388 123.388 122.365 1.023 RESID 23 (T): HA 4.967 4.967 4.520 0.447 RESID 23 (T): CA 59.731 59.731 64.151 -4.420 RESID 23 (T): CB 66.715 66.715 69.456 -2.741 RESID 23 (T): H 8.403 8.403 8.465 -0.062 RESID 24 (M): N 125.957 125.957 122.091 3.866 RESID 24 (M): HA 4.702 4.702 4.944 -0.242 RESID 24 (M): CA 51.056 51.056 54.279 -3.223 RESID 24 (M): CB 32.115 32.115 36.100 -3.985 RESID 24 (M): H 9.289 9.289 8.646 0.643 RESID 25 (I): N 117.652 117.652 120.259 -2.607 RESID 25 (I): HA 4.399 4.399 4.479 -0.080 RESID 25 (I): CA 56.759 56.759 59.319 -2.560 RESID 25 (I): CB 37.870 37.870 38.779 -0.909 RESID 25 (I): H 8.572 8.572 8.040 0.532 RESID 26 (L): N 130.281 130.281 127.277 3.004 RESID 26 (L): HA 5.214 5.214 4.783 0.431 RESID 26 (L): CA 50.111 50.111 52.825 -2.714 RESID 26 (L): CB 41.363 41.363 44.863 -3.500 RESID 26 (L): H 8.901 8.901 9.027 -0.126 RESID 27 (Q): N 125.400 125.400 122.017 3.383 RESID 27 (Q): HA 4.773 4.773 4.943 -0.170 RESID 27 (Q): CB 29.511 29.511 32.556 -3.045 RESID 27 (Q): H 9.330 9.330 8.986 0.344 RESID 28 (C): N 124.065 124.065 122.080 1.985 RESID 28 (C): HA 5.123 5.123 4.997 0.126 RESID 28 (C): CA 53.035 53.035 55.258 -2.223 RESID 28 (C): CB 29.179 29.179 30.497 -1.319 RESID 28 (C): H 8.585 8.585 8.310 0.275 RESID 29 (S): N 121.076 121.076 117.196 3.880 RESID 29 (S): HA 4.160 4.160 4.328 -0.168 RESID 29 (S): CA 57.073 57.073 59.296 -2.223 RESID 29 (S): CB 60.725 60.725 62.699 -1.974 RESID 29 (S): H 8.519 8.519 8.177 0.342 RESID 30 (I): N 117.987 117.987 114.588 3.399 RESID 30 (I): HA 4.308 4.308 4.534 -0.226 RESID 30 (I): CA 56.581 56.581 58.152 -1.571 RESID 30 (I): CB 39.391 39.391 41.208 -1.817 RESID 30 (I): H 7.343 7.343 7.133 0.210 RESID 31 (E): N 119.585 119.585 120.880 -1.295 RESID 31 (E): HA 3.678 3.678 4.342 -0.664 RESID 31 (E): CA 54.224 54.224 56.764 -2.540 RESID 31 (E): CB 27.361 27.361 30.575 -3.214 RESID 31 (E): H 7.901 7.901 8.313 -0.412 RESID 32 (M): N 126.504 126.504 125.679 0.825 RESID 32 (M): HA 4.297 4.297 4.949 -0.652 RESID 32 (M): CA 50.919 50.919 53.405 -2.486 RESID 32 (M): CB 32.696 32.696 32.217 0.479 RESID 32 (M): H 8.406 8.406 8.814 -0.408 RESID 33 (P): HA 4.191 4.191 4.325 -0.134 RESID 33 (P): CA 61.767 61.767 64.540 -2.773 RESID 33 (P): CB 30.026 30.026 31.854 -1.827 RESID 34 (N): N 107.313 107.313 113.774 -6.461 RESID 34 (N): HA 4.816 4.816 5.045 -0.229 RESID 34 (N): CA 49.972 49.972 51.644 -1.672 RESID 34 (N): CB 38.137 38.137 41.463 -3.326 RESID 34 (N): H 7.077 7.077 8.064 -0.987 RESID 35 (I): N 122.015 122.015 124.000 -1.985 RESID 35 (I): HA 3.943 3.943 3.807 0.136 RESID 35 (I): CA 61.775 61.775 63.472 -1.697 RESID 35 (I): CB 36.390 36.390 38.286 -1.896 RESID 35 (I): H 9.109 9.109 9.170 -0.061 RESID 36 (S): N 119.851 119.851 116.264 3.587 RESID 36 (S): HA 4.366 4.366 4.198 0.168 RESID 36 (S): CA 59.274 59.274 61.436 -2.162 RESID 36 (S): CB 59.818 59.818 62.559 -2.741 RESID 36 (S): H 8.936 8.936 8.350 0.586 RESID 37 (Y): N 122.338 122.338 121.732 0.606 RESID 37 (Y): HA 4.203 4.203 4.220 -0.017 RESID 37 (Y): CA 59.185 59.185 62.161 -2.976 RESID 37 (Y): CB 36.393 36.393 37.945 -1.552 RESID 37 (Y): H 7.808 7.808 7.931 -0.123 RESID 38 (A): N 120.761 120.761 122.140 -1.379 RESID 38 (A): HA 3.871 3.871 3.912 -0.041 RESID 38 (A): CA 51.797 51.797 54.993 -3.196 RESID 38 (A): CB 16.656 16.656 17.705 -1.049 RESID 38 (A): H 7.364 7.364 7.799 -0.435 RESID 39 (W): N 115.813 115.813 119.103 -3.290 RESID 39 (W): HA 4.076 4.076 3.987 0.089 RESID 39 (W): CA 57.730 57.730 60.349 -2.619 RESID 39 (W): CB 27.712 27.712 29.298 -1.586 RESID 39 (W): H 7.134 7.134 7.522 -0.388 RESID 40 (K): N 117.209 117.209 118.844 -1.635 RESID 40 (K): HA 3.849 3.849 3.763 0.086 RESID 40 (K): CA 56.984 56.984 60.261 -3.277 RESID 40 (K): CB 29.989 29.989 32.188 -2.200 RESID 40 (K): H 8.091 8.091 8.648 -0.557 RESID 41 (E): N 119.521 119.521 119.004 0.517 RESID 41 (E): HA 3.954 3.954 3.908 0.046 RESID 41 (E): CA 55.902 55.902 59.089 -3.187 RESID 41 (E): CB 25.922 25.922 28.584 -2.662 RESID 41 (E): H 6.674 6.674 7.487 -0.813 RESID 42 (L): N 117.269 117.269 120.589 -3.320 RESID 42 (L): HA 3.887 3.887 4.176 -0.289 RESID 42 (L): CA 55.840 55.840 58.011 -2.171 RESID 42 (L): CB 39.838 39.838 41.657 -1.819 RESID 42 (L): H 7.866 7.866 8.242 -0.376 RESID 43 (K): N 117.633 117.633 120.274 -2.641 RESID 43 (K): HA 3.969 3.969 4.272 -0.303 RESID 43 (K): CA 56.007 56.007 59.916 -3.909 RESID 43 (K): CB 30.092 30.092 32.244 -2.152 RESID 43 (K): H 8.458 8.458 8.402 0.056 RESID 44 (E): N 120.906 120.906 118.199 2.707 RESID 44 (E): HA 3.843 3.843 4.069 -0.226 RESID 44 (E): CA 56.955 56.955 58.752 -1.797 RESID 44 (E): CB 26.855 26.855 29.328 -2.473 RESID 44 (E): H 8.013 8.013 8.353 -0.340 RESID 45 (Q): N 113.584 113.584 118.041 -4.457 RESID 45 (Q): HA 4.138 4.138 4.106 0.032 RESID 45 (Q): CA 58.177 58.177 57.517 0.660 RESID 45 (Q): CB 27.536 27.536 29.146 -1.610 RESID 45 (Q): H 7.665 7.665 8.145 -0.480 RESID 46 (L): N 114.594 114.594 116.535 -1.941 RESID 46 (L): HA 4.470 4.470 4.297 0.173 RESID 46 (L): CA 51.929 51.929 55.389 -3.460 RESID 46 (L): CB 39.636 39.636 42.992 -3.356 RESID 46 (L): H 8.652 8.652 8.019 0.633 RESID 47 (G): N 110.084 110.084 107.476 2.608 RESID 47 (G): CA 41.839 41.839 44.332 -2.493 RESID 47 (G): H 7.642 7.642 7.881 -0.239 RESID 48 (E): N 118.535 118.535 120.454 -1.919 RESID 48 (E): HA 3.712 3.712 4.097 -0.385 RESID 48 (E): CA 56.422 56.422 58.568 -2.146 RESID 48 (E): CB 27.465 27.465 29.885 -2.420 RESID 48 (E): H 8.348 8.348 8.819 -0.471 RESID 49 (E): N 114.460 114.460 118.885 -4.425 RESID 49 (E): HA 4.373 4.373 4.419 -0.046 RESID 49 (E): CA 54.413 54.413 55.993 -1.580 RESID 49 (E): CB 25.961 25.961 27.932 -1.971 RESID 49 (E): H 8.498 8.498 8.288 0.210 RESID 50 (I): N 121.524 121.524 120.508 1.016 RESID 50 (I): HA 4.102 4.102 4.295 -0.193 RESID 50 (I): CA 57.703 57.703 61.173 -3.470 RESID 50 (I): CB 35.737 35.737 39.532 -3.795 RESID 50 (I): H 7.617 7.617 7.635 -0.018 RESID 51 (D): N 119.881 119.881 121.527 -1.646 RESID 51 (D): HA 4.300 4.300 4.622 -0.322 RESID 51 (D): CA 53.532 53.532 56.610 -3.078 RESID 51 (D): CB 37.198 37.198 39.706 -2.508 RESID 51 (D): H 7.926 7.926 8.755 -0.829 RESID 52 (S): N 113.164 113.164 115.028 -1.864 RESID 52 (S): HA 4.403 4.403 4.451 -0.048 RESID 52 (S): CA 56.968 56.968 60.672 -3.704 RESID 52 (S): CB 61.183 61.183 63.446 -2.263 RESID 52 (S): H 7.888 7.888 8.072 -0.184 RESID 53 (K): N 120.411 120.411 120.103 0.308 RESID 53 (K): HA 4.454 4.454 4.584 -0.130 RESID 53 (K): CA 53.813 53.813 55.854 -2.041 RESID 53 (K): CB 32.359 32.359 31.710 0.649 RESID 53 (K): H 7.714 7.714 7.870 -0.156 RESID 54 (V): N 116.701 116.701 118.023 -1.322 RESID 54 (V): HA 4.467 4.467 4.981 -0.514 RESID 54 (V): CA 59.565 59.565 59.837 -0.272 RESID 54 (V): CB 30.833 30.833 34.976 -4.143 RESID 54 (V): H 7.041 7.041 7.422 -0.381 RESID 55 (K): N 125.891 125.891 123.172 2.719 RESID 55 (K): HA 4.748 4.748 4.766 -0.018 RESID 55 (K): CA 51.602 51.602 54.622 -3.020 RESID 55 (K): CB 33.288 33.288 35.502 -2.214 RESID 55 (K): H 9.138 9.138 8.865 0.273 RESID 56 (G): N 109.312 109.312 110.058 -0.746 RESID 56 (G): CA 44.716 44.716 45.826 -1.110 RESID 56 (G): H 8.489 8.489 8.807 -0.318 RESID 57 (M): N 118.391 118.391 121.399 -3.008 RESID 57 (M): HA 4.930 4.930 4.744 0.186 RESID 57 (M): CA 53.906 53.906 55.707 -1.801 RESID 57 (M): CB 30.841 30.841 32.895 -2.054 RESID 57 (M): H 8.039 8.039 8.044 -0.005 RESID 58 (V): N 124.257 124.257 121.666 2.591 RESID 58 (V): HA 4.449 4.449 4.730 -0.281 RESID 58 (V): CA 57.050 57.050 59.354 -2.304 RESID 58 (V): CB 33.856 33.856 33.995 -0.139 RESID 58 (V): H 8.780 8.780 8.666 0.114 RESID 59 (F): N 120.512 120.512 122.656 -2.144 RESID 59 (F): HA 4.975 4.975 4.552 0.423 RESID 59 (F): CA 56.564 56.564 59.946 -3.382 RESID 59 (F): CB 37.690 37.690 39.585 -1.895 RESID 59 (F): H 8.432 8.432 8.656 -0.224 RESID 60 (L): N 120.934 120.934 123.348 -2.414 RESID 60 (L): HA 4.376 4.376 4.531 -0.155 RESID 60 (L): CA 51.227 51.227 53.834 -2.607 RESID 60 (L): CB 40.525 40.525 43.628 -3.103 RESID 60 (L): H 8.291 8.291 8.228 0.063 RESID 61 (K): N 122.117 122.117 120.581 1.536 RESID 61 (K): HA 3.981 3.981 4.046 -0.065 RESID 61 (K): CA 55.543 55.543 57.594 -2.051 RESID 61 (K): CB 29.642 29.642 32.802 -3.160 RESID 61 (K): H 8.371 8.371 8.331 0.040 RESID 62 (G): N 114.590 114.590 114.862 -0.272 RESID 62 (G): CA 42.972 42.972 45.082 -2.110 RESID 62 (G): H 8.870 8.870 8.652 0.218 RESID 63 (K): N 111.406 111.406 122.475 -11.069 RESID 63 (K): H 8.129 8.129 8.438 -0.309 RESID 64 (L): HA 4.466 4.466 4.950 -0.484 RESID 64 (L): CA 52.271 52.271 54.213 -1.942 RESID 64 (L): CB 38.456 38.456 42.590 -4.134 RESID 65 (G): N 105.164 105.164 105.354 -0.190 RESID 65 (G): CA 42.592 42.592 45.326 -2.734 RESID 65 (G): H 7.375 7.375 7.427 -0.052 RESID 66 (V): N 111.490 111.490 118.215 -6.725 RESID 66 (V): HA 5.391 5.391 4.865 0.526 RESID 66 (V): CA 56.267 56.267 60.199 -3.932 RESID 66 (V): CB 34.051 34.051 36.580 -2.529 RESID 66 (V): H 9.127 9.127 8.367 0.760 RESID 67 (C): N 116.847 116.847 119.665 -2.818 RESID 67 (C): HA 5.494 5.494 5.824 -0.330 RESID 67 (C): CA 52.870 52.870 55.739 -2.869 RESID 67 (C): CB 28.485 28.485 31.634 -3.149 RESID 67 (C): H 8.914 8.914 9.051 -0.137 RESID 68 (F): N 116.013 116.013 114.924 1.089 RESID 68 (F): HA 4.640 4.640 5.093 -0.453 RESID 68 (F): CA 53.636 53.636 55.867 -2.231 RESID 68 (F): CB 36.964 36.964 40.806 -3.842 RESID 68 (F): H 8.118 8.118 8.273 -0.155 RESID 69 (D): N 119.562 119.562 120.884 -1.322 RESID 69 (D): HA 5.737 5.737 5.169 0.568 RESID 69 (D): CA 50.163 50.163 54.430 -4.267 RESID 69 (D): CB 40.589 40.589 43.986 -3.397 RESID 69 (D): H 8.999 8.999 8.366 0.633 RESID 70 (V): N 114.283 114.283 115.356 -1.073 RESID 70 (V): HA 5.334 5.334 4.927 0.407 RESID 70 (V): CA 54.964 54.964 57.934 -2.970 RESID 70 (V): CB 31.536 31.536 33.996 -2.460 RESID 70 (V): H 8.913 8.913 8.841 0.072 RESID 71 (P): HA 4.227 4.227 3.674 0.553 RESID 71 (P): CA 59.838 59.838 62.084 -2.246 RESID 71 (P): CB 29.473 29.473 31.530 -2.057 RESID 72 (T): N 121.039 121.039 120.976 0.063 RESID 72 (T): HA 3.597 3.597 3.782 -0.185 RESID 72 (T): CA 63.671 63.671 67.149 -3.478 RESID 72 (T): CB 65.826 65.826 68.298 -2.472 RESID 72 (T): H 8.235 8.235 8.179 0.056 RESID 73 (A): N 120.196 120.196 120.374 -0.178 RESID 73 (A): HA 4.143 4.143 4.233 -0.090 RESID 73 (A): CA 51.471 51.471 53.808 -2.337 RESID 73 (A): CB 16.095 16.095 17.973 -1.878 RESID 73 (A): H 8.466 8.466 8.301 0.165 RESID 74 (S): N 112.214 112.214 111.599 0.615 RESID 74 (S): HA 4.552 4.552 4.710 -0.158 RESID 74 (S): CA 57.492 57.492 58.511 -1.019 RESID 74 (S): CB 62.101 62.101 64.681 -2.580 RESID 74 (S): H 8.019 8.019 7.802 0.217 RESID 75 (V): N 121.652 121.652 124.098 -2.446 RESID 75 (V): HA 3.255 3.255 3.606 -0.351 RESID 75 (V): CA 65.007 65.007 66.796 -1.789 RESID 75 (V): CB 29.350 29.350 31.458 -2.108 RESID 75 (V): H 7.222 7.222 7.454 -0.232 RESID 76 (T): N 113.812 113.812 113.568 0.244 RESID 76 (T): HA 3.963 3.963 3.868 0.095 RESID 76 (T): CA 63.804 63.804 66.831 -3.027 RESID 76 (T): CB 65.567 65.567 68.554 -2.987 RESID 76 (T): H 8.107 8.107 7.773 0.334 RESID 77 (E): N 121.634 121.634 121.387 0.247 RESID 77 (E): HA 4.033 4.033 4.068 -0.035 RESID 77 (E): CA 56.356 56.356 59.774 -3.418 RESID 77 (E): CB 27.032 27.032 29.285 -2.253 RESID 77 (E): H 7.737 7.737 8.237 -0.500 RESID 78 (I): N 119.383 119.383 120.266 -0.883 RESID 78 (I): HA 3.611 3.611 3.584 0.027 RESID 78 (I): CA 63.089 63.089 65.956 -2.867 RESID 78 (I): CB 35.616 35.616 37.934 -2.318 RESID 78 (I): H 7.694 7.694 8.222 -0.528 RESID 79 (Q): N 116.015 116.015 117.452 -1.437 RESID 79 (Q): HA 3.928 3.928 4.059 -0.131 RESID 79 (Q): CA 56.668 56.668 58.147 -1.479 RESID 79 (Q): CB 26.407 26.407 28.250 -1.843 RESID 79 (Q): H 8.319 8.319 8.184 0.135 RESID 80 (E): N 116.824 116.824 116.811 0.013 RESID 80 (E): HA 4.067 4.067 4.314 -0.247 RESID 80 (E): CA 55.591 55.591 57.619 -2.028 RESID 80 (E): CB 27.429 27.429 30.238 -2.809 RESID 80 (E): H 7.884 7.884 7.954 -0.070 RESID 81 (K): N 118.113 118.113 117.632 0.481 RESID 81 (K): HA 4.194 4.194 4.362 -0.168 RESID 81 (K): CA 54.843 54.843 55.787 -0.944 RESID 81 (K): CB 32.776 32.776 33.871 -1.095 RESID 81 (K): H 7.396 7.396 7.715 -0.319 RESID 82 (W): N 119.572 119.572 122.243 -2.671 RESID 82 (W): HA 4.112 4.112 4.434 -0.322 RESID 82 (W): CA 55.919 55.919 58.218 -2.299 RESID 82 (W): CB 27.453 27.453 29.964 -2.511 RESID 82 (W): H 7.966 7.966 8.210 -0.244 RESID 83 (H): N 126.139 126.139 121.471 4.668 RESID 83 (H): HA 4.664 4.664 4.698 -0.034 RESID 83 (H): CA 51.655 51.655 54.684 -3.029 RESID 83 (H): CB 28.017 28.017 33.253 -5.236 RESID 83 (H): H 8.566 8.566 6.823 1.743 RESID 84 (D): N 125.751 125.751 123.845 1.906 RESID 84 (D): HA 4.999 4.999 5.224 -0.225 RESID 84 (D): CA 52.619 52.619 54.311 -1.692 RESID 84 (D): CB 39.741 39.741 41.597 -1.856 RESID 84 (D): H 8.913 8.913 8.586 0.327 RESID 85 (S): N 116.332 116.332 118.315 -1.983 RESID 85 (S): HA 4.924 4.924 4.641 0.283 RESID 85 (S): CA 53.657 53.657 58.209 -4.552 RESID 85 (S): CB 64.982 64.982 64.475 0.506 RESID 85 (S): H 9.621 9.621 8.299 1.322 RESID 86 (R): N 118.680 118.680 120.382 -1.702 RESID 86 (R): HA 4.058 4.058 3.941 0.117 RESID 86 (R): CA 55.847 55.847 58.892 -3.045 RESID 86 (R): CB 27.132 27.132 28.961 -1.829 RESID 86 (R): H 8.695 8.695 8.968 -0.273 RESID 87 (R): N 117.323 117.323 120.548 -3.225 RESID 87 (R): HA 4.276 4.276 4.544 -0.268 RESID 87 (R): CA 53.989 53.989 55.640 -1.651 RESID 87 (R): CB 29.582 29.582 33.230 -3.648 RESID 87 (R): H 7.710 7.710 8.260 -0.550 RESID 88 (W): N 115.976 115.976 120.494 -4.518 RESID 88 (W): HA 5.877 5.877 5.507 0.370 RESID 88 (W): CA 52.411 52.411 56.434 -4.023 RESID 88 (W): CB 32.110 32.110 32.130 -0.020 RESID 88 (W): H 7.374 7.374 8.743 -1.369 RESID 89 (Q): N 118.426 118.426 120.455 -2.029 RESID 89 (Q): HA 5.527 5.527 4.999 0.528 RESID 89 (Q): CA 52.665 52.665 54.747 -2.082 RESID 89 (Q): CB 29.926 29.926 31.989 -2.063 RESID 89 (Q): H 8.803 8.803 9.085 -0.282 RESID 90 (L): N 127.680 127.680 122.178 5.502 RESID 90 (L): HA 5.229 5.229 4.646 0.583 RESID 90 (L): CA 50.846 50.846 53.871 -3.025 RESID 90 (L): CB 39.965 39.965 43.032 -3.067 RESID 90 (L): H 8.518 8.518 8.479 0.039 RESID 91 (S): N 121.513 121.513 113.562 7.951 RESID 91 (S): HA 4.639 4.639 4.587 0.052 RESID 91 (S): CA 54.241 54.241 57.582 -3.341 RESID 91 (S): CB 63.274 63.274 65.607 -2.333 RESID 91 (S): H 8.979 8.979 7.994 0.985 RESID 92 (V): N 120.290 120.290 120.464 -0.174 RESID 92 (V): HA 4.116 4.116 4.110 0.006 RESID 92 (V): CA 59.889 59.889 59.662 0.227 RESID 92 (V): CB 30.225 30.225 34.779 -4.554 RESID 92 (V): H 8.277 8.277 8.163 0.114 RESID 93 (A): N 130.076 130.076 129.094 0.982 RESID 93 (A): HA 4.179 4.179 4.516 -0.337 RESID 93 (A): CA 50.193 50.193 52.771 -2.578 RESID 93 (A): CB 16.620 16.620 19.216 -2.596 RESID 93 (A): H 8.521 8.521 8.396 0.125 RESID 94 (T): N 113.705 113.705 113.563 0.142 RESID 94 (T): HA 4.190 4.190 4.263 -0.073 RESID 94 (T): CA 65.409 65.409 64.229 1.180 RESID 94 (T): CB 67.702 67.702 69.073 -1.371 RESID 94 (T): H 8.099 8.099 8.586 -0.487 N HA C CA CB H RESID 4 (S): -1.760 -0.863 ----- -1.417 -4.391 -0.325 RESID 5 (G): 2.614 ----- ----- -1.941 ----- 0.108 RESID 6 (A): 2.622 -0.232 ----- -1.292 -3.316 -0.006 RESID 7 (T): -1.816 -0.046 ----- -3.551 -1.967 0.089 RESID 8 (S): -0.825 0.057 ----- -3.051 -2.500 -0.142 RESID 9 (V): 3.904 -0.328 ----- -1.947 -2.535 -0.151 RESID 10 (D): -0.068 -0.022 ----- -3.195 -0.743 -0.430 RESID 11 (Q): 5.016 -0.461 ----- -0.967 -2.995 0.368 RESID 12 (R): 0.407 0.011 ----- 1.881 -2.354 -0.510 RESID 13 (S): 9.139 -0.180 ----- -0.759 -3.908 0.893 RESID 14 (L): -5.154 0.072 ----- -4.202 -2.120 -0.492 RESID 15 (I): 7.536 -0.365 ----- -2.105 -0.634 0.118 RESID 16 (N): 0.151 0.263 ----- ----- -2.109 0.022 RESID 17 (S): 5.230 -0.172 ----- -1.659 -3.888 0.025 RESID 18 (N): 1.679 -0.135 ----- ----- -3.579 0.344 RESID 19 (V): -2.512 -0.130 ----- -1.125 -4.094 -0.160 RESID 20 (G): -2.652 ----- ----- -3.501 ----- -0.091 RESID 21 (F): 0.365 -0.397 ----- -2.845 -2.841 -0.220 RESID 22 (V): 1.019 -0.140 ----- -1.741 -3.747 0.199 RESID 23 (T): 1.023 0.447 ----- -4.420 -2.741 -0.062 RESID 24 (M): 3.866 -0.242 ----- -3.223 -3.985 0.643 RESID 25 (I): -2.607 -0.080 ----- -2.560 -0.909 0.532 RESID 26 (L): 3.004 0.431 ----- -2.714 -3.500 -0.126 RESID 27 (Q): 3.383 -0.170 ----- ----- -3.045 0.344 RESID 28 (C): 1.985 0.126 ----- -2.223 -1.319 0.275 RESID 29 (S): 3.880 -0.168 ----- -2.223 -1.974 0.342 RESID 30 (I): 3.399 -0.226 ----- -1.571 -1.817 0.210 RESID 31 (E): -1.295 -0.664 ----- -2.540 -3.214 -0.412 RESID 32 (M): 0.825 -0.652 ----- -2.486 0.479 -0.408 RESID 33 (P): ----- -0.134 ----- -2.773 -1.827 ----- RESID 34 (N): -6.461 -0.229 ----- -1.672 -3.326 -0.987 RESID 35 (I): -1.985 0.136 ----- -1.697 -1.896 -0.061 RESID 36 (S): 3.587 0.168 ----- -2.162 -2.741 0.586 RESID 37 (Y): 0.606 -0.017 ----- -2.976 -1.552 -0.123 RESID 38 (A): -1.379 -0.041 ----- -3.196 -1.049 -0.435 RESID 39 (W): -3.290 0.089 ----- -2.619 -1.586 -0.388 RESID 40 (K): -1.635 0.086 ----- -3.277 -2.200 -0.557 RESID 41 (E): 0.517 0.046 ----- -3.187 -2.662 -0.813 RESID 42 (L): -3.320 -0.289 ----- -2.171 -1.819 -0.376 RESID 43 (K): -2.641 -0.303 ----- -3.909 -2.152 0.056 RESID 44 (E): 2.707 -0.226 ----- -1.797 -2.473 -0.340 RESID 45 (Q): -4.457 0.032 ----- 0.660 -1.610 -0.480 RESID 46 (L): -1.941 0.173 ----- -3.460 -3.356 0.633 RESID 47 (G): 2.608 ----- ----- -2.493 ----- -0.239 RESID 48 (E): -1.919 -0.385 ----- -2.146 -2.420 -0.471 RESID 49 (E): -4.425 -0.046 ----- -1.580 -1.971 0.210 RESID 50 (I): 1.016 -0.193 ----- -3.470 -3.795 -0.018 RESID 51 (D): -1.646 -0.322 ----- -3.078 -2.508 -0.829 RESID 52 (S): -1.864 -0.048 ----- -3.704 -2.263 -0.184 RESID 53 (K): 0.308 -0.130 ----- -2.041 0.649 -0.156 RESID 54 (V): -1.322 -0.514 ----- -0.272 -4.143 -0.381 RESID 55 (K): 2.719 -0.018 ----- -3.020 -2.214 0.273 RESID 56 (G): -0.746 ----- ----- -1.110 ----- -0.318 RESID 57 (M): -3.008 0.186 ----- -1.801 -2.054 -0.005 RESID 58 (V): 2.591 -0.281 ----- -2.304 -0.139 0.114 RESID 59 (F): -2.144 0.423 ----- -3.382 -1.895 -0.224 RESID 60 (L): -2.414 -0.155 ----- -2.607 -3.103 0.063 RESID 61 (K): 1.536 -0.065 ----- -2.051 -3.160 0.040 RESID 62 (G): -0.272 ----- ----- -2.110 ----- 0.218 RESID 63 (K): -11.069 ----- ----- ----- ----- -0.309 RESID 64 (L): ----- -0.484 ----- -1.942 -4.134 ----- RESID 65 (G): -0.190 ----- ----- -2.734 ----- -0.052 RESID 66 (V): -6.725 0.526 ----- -3.932 -2.529 0.760 RESID 67 (C): -2.818 -0.330 ----- -2.869 -3.149 -0.137 RESID 68 (F): 1.089 -0.453 ----- -2.231 -3.842 -0.155 RESID 69 (D): -1.322 0.568 ----- -4.267 -3.397 0.633 RESID 70 (V): -1.073 0.407 ----- -2.970 -2.460 0.072 RESID 71 (P): ----- 0.553 ----- -2.246 -2.057 ----- RESID 72 (T): 0.063 -0.185 ----- -3.478 -2.472 0.056 RESID 73 (A): -0.178 -0.090 ----- -2.337 -1.878 0.165 RESID 74 (S): 0.615 -0.158 ----- -1.019 -2.580 0.217 RESID 75 (V): -2.446 -0.351 ----- -1.789 -2.108 -0.232 RESID 76 (T): 0.244 0.095 ----- -3.027 -2.987 0.334 RESID 77 (E): 0.247 -0.035 ----- -3.418 -2.253 -0.500 RESID 78 (I): -0.883 0.027 ----- -2.867 -2.318 -0.528 RESID 79 (Q): -1.437 -0.131 ----- -1.479 -1.843 0.135 RESID 80 (E): 0.013 -0.247 ----- -2.028 -2.809 -0.070 RESID 81 (K): 0.481 -0.168 ----- -0.944 -1.095 -0.319 RESID 82 (W): -2.671 -0.322 ----- -2.299 -2.511 -0.244 RESID 83 (H): 4.668 -0.034 ----- -3.029 -5.236 1.743 RESID 84 (D): 1.906 -0.225 ----- -1.692 -1.856 0.327 RESID 85 (S): -1.983 0.283 ----- -4.552 0.506 1.322 RESID 86 (R): -1.702 0.117 ----- -3.045 -1.829 -0.273 RESID 87 (R): -3.225 -0.268 ----- -1.651 -3.648 -0.550 RESID 88 (W): -4.518 0.370 ----- -4.023 -0.020 -1.369 RESID 89 (Q): -2.029 0.528 ----- -2.082 -2.063 -0.282 RESID 90 (L): 5.502 0.583 ----- -3.025 -3.067 0.039 RESID 91 (S): 7.951 0.052 ----- -3.341 -2.333 0.985 RESID 92 (V): -0.174 0.006 ----- 0.227 -4.554 0.114 RESID 93 (A): 0.982 -0.337 ----- -2.578 -2.596 0.125 RESID 94 (T): 0.142 -0.073 ----- 1.180 -1.371 -0.487 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 89 Average Difference: 0.073 +/- 3.209 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 85 Average Difference: 0.076 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.618 ppm Count: 88 Average Difference: 2.354 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 2.684 ppm Count: 85 Average Difference: 2.434 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 89 Average Difference: 0.032 +/- 0.464 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 124.704 -1.082 RESID 3 (I): HA 4.115 4.115 4.376 -0.261 RESID 3 (I): CA 58.302 58.302 61.416 -3.114 RESID 3 (I): CB 36.212 36.212 38.177 -1.965 RESID 3 (I): H 8.271 8.271 8.385 -0.114 RESID 4 (S): N 120.605 120.605 120.532 0.073 RESID 4 (S): HA 4.368 4.368 4.890 -0.522 RESID 4 (S): CA 55.796 55.796 57.870 -2.074 RESID 4 (S): CB 60.945 60.945 64.068 -3.123 RESID 4 (S): H 8.425 8.425 8.522 -0.097 RESID 5 (G): N 111.455 111.455 109.421 2.034 RESID 5 (G): CA 42.781 42.781 46.166 -3.385 RESID 5 (G): H 8.406 8.406 8.510 -0.104 RESID 6 (A): N 123.660 123.660 124.835 -1.175 RESID 6 (A): HA 4.319 4.319 4.528 -0.209 RESID 6 (A): CA 49.894 49.894 52.623 -2.729 RESID 6 (A): CB 16.928 16.928 19.211 -2.283 RESID 6 (A): H 8.103 8.103 8.484 -0.381 RESID 7 (T): N 113.014 113.014 111.843 1.171 RESID 7 (T): HA 4.309 4.309 4.598 -0.289 RESID 7 (T): CA 58.886 58.886 61.067 -2.181 RESID 7 (T): CB 67.461 67.461 70.124 -2.663 RESID 7 (T): H 8.108 8.108 7.631 0.477 RESID 8 (S): N 118.032 118.032 116.853 1.179 RESID 8 (S): HA 4.434 4.434 4.477 -0.043 RESID 8 (S): CA 55.537 55.537 57.858 -2.321 RESID 8 (S): CB 61.305 61.305 63.810 -2.505 RESID 8 (S): H 8.222 8.222 8.356 -0.134 RESID 9 (V): N 121.129 121.129 116.012 5.117 RESID 9 (V): HA 4.022 4.022 3.991 0.031 RESID 9 (V): CA 60.014 60.014 63.106 -3.092 RESID 9 (V): CB 30.139 30.139 31.838 -1.700 RESID 9 (V): H 8.098 8.098 8.457 -0.359 RESID 10 (D): N 123.102 123.102 119.527 3.575 RESID 10 (D): HA 4.503 4.503 4.836 -0.333 RESID 10 (D): CA 51.635 51.635 53.421 -1.786 RESID 10 (D): CB 38.671 38.671 40.094 -1.423 RESID 10 (D): H 8.242 8.242 7.874 0.368 RESID 11 (Q): N 121.449 121.449 118.196 3.253 RESID 11 (Q): HA 4.165 4.165 4.392 -0.227 RESID 11 (Q): CA 53.773 53.773 56.265 -2.492 RESID 11 (Q): CB 26.558 26.558 29.735 -3.177 RESID 11 (Q): H 8.247 8.247 7.925 0.322 RESID 12 (R): N 121.029 121.029 122.651 -1.622 RESID 12 (R): HA 4.227 4.227 4.569 -0.342 RESID 12 (R): CA 59.634 59.634 55.673 3.961 RESID 12 (R): CB 28.284 28.284 32.035 -3.751 RESID 12 (R): H 8.215 8.215 8.394 -0.179 RESID 13 (S): N 121.168 121.168 115.985 5.183 RESID 13 (S): HA 4.327 4.327 4.721 -0.394 RESID 13 (S): CA 56.317 56.317 57.387 -1.070 RESID 13 (S): CB 61.153 61.153 64.914 -3.761 RESID 13 (S): H 8.483 8.483 8.197 0.286 RESID 14 (L): N 115.731 115.731 121.322 -5.591 RESID 14 (L): HA 4.247 4.247 4.333 -0.086 RESID 14 (L): CA 52.873 52.873 56.114 -3.241 RESID 14 (L): CB 39.689 39.689 41.794 -2.105 RESID 14 (L): H 8.124 8.124 8.529 -0.405 RESID 15 (I): N 119.991 119.991 111.274 8.717 RESID 15 (I): HA 3.997 3.997 4.421 -0.424 RESID 15 (I): CA 58.840 58.840 60.200 -1.359 RESID 15 (I): CB 36.205 36.205 37.391 -1.186 RESID 15 (I): H 7.859 7.859 7.517 0.342 RESID 16 (N): N 120.780 120.780 122.124 -1.344 RESID 16 (N): HA 4.713 4.713 4.449 0.264 RESID 16 (N): CB 36.453 36.453 38.794 -2.341 RESID 16 (N): H 8.014 8.014 8.265 -0.251 RESID 17 (S): N 115.640 115.640 110.283 5.357 RESID 17 (S): HA 4.300 4.300 4.536 -0.236 RESID 17 (S): CA 56.001 56.001 57.870 -1.869 RESID 17 (S): CB 60.894 60.894 64.236 -3.342 RESID 17 (S): H 8.121 8.121 8.113 0.008 RESID 18 (N): N 121.876 121.876 120.282 1.594 RESID 18 (N): HA 4.731 4.731 4.904 -0.173 RESID 18 (N): CB 36.293 36.293 38.845 -2.552 RESID 18 (N): H 8.376 8.376 8.035 0.341 RESID 19 (V): N 120.480 120.480 120.240 0.240 RESID 19 (V): HA 4.029 4.029 4.359 -0.330 RESID 19 (V): CA 60.348 60.348 60.900 -0.552 RESID 19 (V): CB 29.903 29.903 34.496 -4.593 RESID 19 (V): H 8.022 8.022 7.700 0.322 RESID 20 (G): N 112.265 112.265 113.733 -1.468 RESID 20 (G): CA 42.698 42.698 45.845 -3.147 RESID 20 (G): H 8.567 8.567 8.525 0.042 RESID 21 (F): N 119.701 119.701 119.767 -0.066 RESID 21 (F): HA 5.133 5.133 5.619 -0.486 RESID 21 (F): CA 54.358 54.358 56.855 -2.497 RESID 21 (F): CB 40.894 40.894 43.413 -2.519 RESID 21 (F): H 7.917 7.917 8.400 -0.483 RESID 22 (V): N 120.733 120.733 121.396 -0.663 RESID 22 (V): HA 4.261 4.261 4.539 -0.278 RESID 22 (V): CA 57.972 57.972 60.537 -2.565 RESID 22 (V): CB 33.078 33.078 35.878 -2.800 RESID 22 (V): H 9.221 9.221 8.852 0.369 RESID 23 (T): N 123.388 123.388 121.284 2.104 RESID 23 (T): HA 4.967 4.967 4.511 0.456 RESID 23 (T): CA 59.731 59.731 63.432 -3.701 RESID 23 (T): CB 66.715 66.715 69.411 -2.696 RESID 23 (T): H 8.403 8.403 8.364 0.039 RESID 24 (M): N 125.957 125.957 120.857 5.100 RESID 24 (M): HA 4.702 4.702 4.978 -0.276 RESID 24 (M): CA 51.056 51.056 53.860 -2.804 RESID 24 (M): CB 32.115 32.115 35.896 -3.781 RESID 24 (M): H 9.289 9.289 8.543 0.746 RESID 25 (I): N 117.652 117.652 118.765 -1.113 RESID 25 (I): HA 4.399 4.399 4.423 -0.024 RESID 25 (I): CA 56.759 56.759 59.077 -2.318 RESID 25 (I): CB 37.870 37.870 40.291 -2.421 RESID 25 (I): H 8.572 8.572 8.118 0.454 RESID 26 (L): N 130.281 130.281 125.718 4.563 RESID 26 (L): HA 5.214 5.214 4.683 0.531 RESID 26 (L): CA 50.111 50.111 52.925 -2.814 RESID 26 (L): CB 41.363 41.363 44.844 -3.481 RESID 26 (L): H 8.901 8.901 8.750 0.151 RESID 27 (Q): N 125.400 125.400 122.911 2.489 RESID 27 (Q): HA 4.773 4.773 4.695 0.078 RESID 27 (Q): CB 29.511 29.511 31.274 -1.763 RESID 27 (Q): H 9.330 9.330 8.788 0.542 RESID 28 (C): N 124.065 124.065 124.631 -0.566 RESID 28 (C): HA 5.123 5.123 4.614 0.509 RESID 28 (C): CA 53.035 53.035 56.541 -3.506 RESID 28 (C): CB 29.179 29.179 30.216 -1.037 RESID 28 (C): H 8.585 8.585 8.543 0.042 RESID 29 (S): N 121.076 121.076 120.426 0.650 RESID 29 (S): HA 4.160 4.160 4.299 -0.139 RESID 29 (S): CA 57.073 57.073 60.133 -3.060 RESID 29 (S): CB 60.725 60.725 62.456 -1.731 RESID 29 (S): H 8.519 8.519 8.441 0.078 RESID 30 (I): N 117.987 117.987 113.908 4.079 RESID 30 (I): HA 4.308 4.308 4.359 -0.051 RESID 30 (I): CA 56.581 56.581 58.392 -1.811 RESID 30 (I): CB 39.391 39.391 40.847 -1.456 RESID 30 (I): H 7.343 7.343 6.725 0.618 RESID 31 (E): N 119.585 119.585 122.948 -3.363 RESID 31 (E): HA 3.678 3.678 4.333 -0.655 RESID 31 (E): CA 54.224 54.224 57.092 -2.868 RESID 31 (E): CB 27.361 27.361 30.189 -2.828 RESID 31 (E): H 7.901 7.901 8.397 -0.496 RESID 32 (M): N 126.504 126.504 127.177 -0.673 RESID 32 (M): HA 4.297 4.297 4.605 -0.308 RESID 32 (M): CA 50.919 50.919 53.140 -2.221 RESID 32 (M): CB 32.696 32.696 32.203 0.493 RESID 32 (M): H 8.406 8.406 8.703 -0.297 RESID 33 (P): HA 4.191 4.191 4.365 -0.174 RESID 33 (P): CA 61.767 61.767 63.837 -2.070 RESID 33 (P): CB 30.026 30.026 31.957 -1.931 RESID 34 (N): N 107.313 107.313 115.609 -8.296 RESID 34 (N): HA 4.816 4.816 5.080 -0.264 RESID 34 (N): CA 49.972 49.972 51.956 -1.984 RESID 34 (N): CB 38.137 38.137 40.634 -2.497 RESID 34 (N): H 7.077 7.077 8.095 -1.018 RESID 35 (I): N 122.015 122.015 123.843 -1.828 RESID 35 (I): HA 3.943 3.943 3.741 0.202 RESID 35 (I): CA 61.775 61.775 64.039 -2.264 RESID 35 (I): CB 36.390 36.390 38.250 -1.860 RESID 35 (I): H 9.109 9.109 9.171 -0.062 RESID 36 (S): N 119.851 119.851 114.978 4.873 RESID 36 (S): HA 4.366 4.366 4.507 -0.141 RESID 36 (S): CA 59.274 59.274 61.093 -1.819 RESID 36 (S): CB 59.818 59.818 62.191 -2.373 RESID 36 (S): H 8.936 8.936 8.444 0.492 RESID 37 (Y): N 122.338 122.338 123.230 -0.892 RESID 37 (Y): HA 4.203 4.203 4.154 0.049 RESID 37 (Y): CA 59.185 59.185 62.940 -3.755 RESID 37 (Y): CB 36.393 36.393 38.134 -1.741 RESID 37 (Y): H 7.808 7.808 8.557 -0.749 RESID 38 (A): N 120.761 120.761 121.217 -0.456 RESID 38 (A): HA 3.871 3.871 4.028 -0.157 RESID 38 (A): CA 51.797 51.797 54.879 -3.082 RESID 38 (A): CB 16.656 16.656 17.875 -1.219 RESID 38 (A): H 7.364 7.364 7.918 -0.554 RESID 39 (W): N 115.813 115.813 118.803 -2.990 RESID 39 (W): HA 4.076 4.076 4.106 -0.030 RESID 39 (W): CA 57.730 57.730 60.520 -2.790 RESID 39 (W): CB 27.712 27.712 29.199 -1.487 RESID 39 (W): H 7.134 7.134 7.582 -0.448 RESID 40 (K): N 117.209 117.209 118.912 -1.703 RESID 40 (K): HA 3.849 3.849 3.789 0.060 RESID 40 (K): CA 56.984 56.984 60.479 -3.495 RESID 40 (K): CB 29.989 29.989 32.129 -2.139 RESID 40 (K): H 8.091 8.091 8.317 -0.226 RESID 41 (E): N 119.521 119.521 119.105 0.416 RESID 41 (E): HA 3.954 3.954 3.887 0.067 RESID 41 (E): CA 55.902 55.902 59.042 -3.140 RESID 41 (E): CB 25.922 25.922 28.901 -2.979 RESID 41 (E): H 6.674 6.674 7.328 -0.654 RESID 42 (L): N 117.269 117.269 120.477 -3.208 RESID 42 (L): HA 3.887 3.887 4.153 -0.266 RESID 42 (L): CA 55.840 55.840 58.337 -2.497 RESID 42 (L): CB 39.838 39.838 41.779 -1.941 RESID 42 (L): H 7.866 7.866 8.397 -0.531 RESID 43 (K): N 117.633 117.633 118.531 -0.898 RESID 43 (K): HA 3.969 3.969 4.199 -0.230 RESID 43 (K): CA 56.007 56.007 59.440 -3.433 RESID 43 (K): CB 30.092 30.092 32.170 -2.078 RESID 43 (K): H 8.458 8.458 8.464 -0.006 RESID 44 (E): N 120.906 120.906 119.220 1.686 RESID 44 (E): HA 3.843 3.843 4.043 -0.200 RESID 44 (E): CA 56.955 56.955 58.885 -1.930 RESID 44 (E): CB 26.855 26.855 29.495 -2.640 RESID 44 (E): H 8.013 8.013 7.689 0.324 RESID 45 (Q): N 113.584 113.584 117.729 -4.145 RESID 45 (Q): HA 4.138 4.138 4.093 0.045 RESID 45 (Q): CA 58.177 58.177 57.533 0.644 RESID 45 (Q): CB 27.536 27.536 29.339 -1.803 RESID 45 (Q): H 7.665 7.665 7.703 -0.038 RESID 46 (L): N 114.594 114.594 115.327 -0.733 RESID 46 (L): HA 4.470 4.470 4.325 0.145 RESID 46 (L): CA 51.929 51.929 55.039 -3.110 RESID 46 (L): CB 39.636 39.636 42.918 -3.282 RESID 46 (L): H 8.652 8.652 8.009 0.643 RESID 47 (G): N 110.084 110.084 106.554 3.530 RESID 47 (G): CA 41.839 41.839 44.344 -2.505 RESID 47 (G): H 7.642 7.642 7.455 0.187 RESID 48 (E): N 118.535 118.535 122.939 -4.404 RESID 48 (E): HA 3.712 3.712 3.943 -0.231 RESID 48 (E): CA 56.422 56.422 58.892 -2.470 RESID 48 (E): CB 27.465 27.465 29.690 -2.225 RESID 48 (E): H 8.348 8.348 8.796 -0.448 RESID 49 (E): N 114.460 114.460 117.115 -2.655 RESID 49 (E): HA 4.373 4.373 4.219 0.154 RESID 49 (E): CA 54.413 54.413 57.033 -2.620 RESID 49 (E): CB 25.961 25.961 28.410 -2.449 RESID 49 (E): H 8.498 8.498 8.372 0.126 RESID 50 (I): N 121.524 121.524 120.958 0.566 RESID 50 (I): HA 4.102 4.102 3.866 0.236 RESID 50 (I): CA 57.703 57.703 62.263 -4.559 RESID 50 (I): CB 35.737 35.737 38.119 -2.382 RESID 50 (I): H 7.617 7.617 7.366 0.251 RESID 51 (D): N 119.881 119.881 118.897 0.984 RESID 51 (D): HA 4.300 4.300 4.286 0.014 RESID 51 (D): CA 53.532 53.532 56.420 -2.888 RESID 51 (D): CB 37.198 37.198 39.627 -2.429 RESID 51 (D): H 7.926 7.926 8.372 -0.446 RESID 52 (S): N 113.164 113.164 116.676 -3.512 RESID 52 (S): HA 4.403 4.403 4.202 0.201 RESID 52 (S): CA 56.968 56.968 60.946 -3.978 RESID 52 (S): CB 61.183 61.183 63.349 -2.166 RESID 52 (S): H 7.888 7.888 7.571 0.317 RESID 53 (K): N 120.411 120.411 118.094 2.317 RESID 53 (K): HA 4.454 4.454 4.560 -0.106 RESID 53 (K): CA 53.813 53.813 55.491 -1.678 RESID 53 (K): CB 32.359 32.359 32.721 -0.362 RESID 53 (K): H 7.714 7.714 7.620 0.094 RESID 54 (V): N 116.701 116.701 118.224 -1.523 RESID 54 (V): HA 4.467 4.467 4.419 0.048 RESID 54 (V): CA 59.565 59.565 60.771 -1.206 RESID 54 (V): CB 30.833 30.833 34.390 -3.557 RESID 54 (V): H 7.041 7.041 7.267 -0.226 RESID 55 (K): N 125.891 125.891 123.549 2.342 RESID 55 (K): HA 4.748 4.748 4.554 0.194 RESID 55 (K): CA 51.602 51.602 54.139 -2.537 RESID 55 (K): CB 33.288 33.288 33.577 -0.289 RESID 55 (K): H 9.138 9.138 8.740 0.398 RESID 56 (G): N 109.312 109.312 108.586 0.726 RESID 56 (G): CA 44.716 44.716 44.584 0.132 RESID 56 (G): H 8.489 8.489 8.578 -0.089 RESID 57 (M): N 118.391 118.391 128.163 -9.772 RESID 57 (M): HA 4.930 4.930 4.546 0.384 RESID 57 (M): CA 53.906 53.906 57.080 -3.174 RESID 57 (M): CB 30.841 30.841 33.533 -2.692 RESID 57 (M): H 8.039 8.039 8.027 0.012 RESID 58 (V): N 124.257 124.257 118.657 5.600 RESID 58 (V): HA 4.449 4.449 4.701 -0.252 RESID 58 (V): CA 57.050 57.050 59.863 -2.813 RESID 58 (V): CB 33.856 33.856 35.195 -1.339 RESID 58 (V): H 8.780 8.780 8.920 -0.140 RESID 59 (F): N 120.512 120.512 119.448 1.064 RESID 59 (F): HA 4.975 4.975 4.630 0.345 RESID 59 (F): CA 56.564 56.564 58.788 -2.224 RESID 59 (F): CB 37.690 37.690 39.484 -1.794 RESID 59 (F): H 8.432 8.432 8.352 0.080 RESID 60 (L): N 120.934 120.934 123.675 -2.741 RESID 60 (L): HA 4.376 4.376 4.360 0.016 RESID 60 (L): CA 51.227 51.227 54.643 -3.416 RESID 60 (L): CB 40.525 40.525 42.816 -2.291 RESID 60 (L): H 8.291 8.291 8.343 -0.052 RESID 61 (K): N 122.117 122.117 118.893 3.224 RESID 61 (K): HA 3.981 3.981 4.138 -0.157 RESID 61 (K): CA 55.543 55.543 57.106 -1.563 RESID 61 (K): CB 29.642 29.642 31.605 -1.963 RESID 61 (K): H 8.371 8.371 8.490 -0.119 RESID 62 (G): N 114.590 114.590 106.036 8.554 RESID 62 (G): CA 42.972 42.972 44.635 -1.663 RESID 62 (G): H 8.870 8.870 7.409 1.461 RESID 63 (K): N 111.406 111.406 121.909 -10.503 RESID 63 (K): H 8.129 8.129 8.693 -0.564 RESID 64 (L): HA 4.466 4.466 5.127 -0.661 RESID 64 (L): CA 52.271 52.271 53.908 -1.637 RESID 64 (L): CB 38.456 38.456 42.433 -3.977 RESID 65 (G): N 105.164 105.164 104.834 0.330 RESID 65 (G): CA 42.592 42.592 45.637 -3.045 RESID 65 (G): H 7.375 7.375 7.642 -0.267 RESID 66 (V): N 111.490 111.490 114.357 -2.867 RESID 66 (V): HA 5.391 5.391 5.303 0.088 RESID 66 (V): CA 56.267 56.267 58.898 -2.631 RESID 66 (V): CB 34.051 34.051 35.610 -1.559 RESID 66 (V): H 9.127 9.127 7.928 1.199 RESID 67 (C): N 116.847 116.847 115.070 1.777 RESID 67 (C): HA 5.494 5.494 5.239 0.255 RESID 67 (C): CA 52.870 52.870 55.809 -2.939 RESID 67 (C): CB 28.485 28.485 31.939 -3.454 RESID 67 (C): H 8.914 8.914 8.931 -0.017 RESID 68 (F): N 116.013 116.013 114.312 1.701 RESID 68 (F): HA 4.640 4.640 4.826 -0.186 RESID 68 (F): CA 53.636 53.636 56.422 -2.786 RESID 68 (F): CB 36.964 36.964 40.689 -3.725 RESID 68 (F): H 8.118 8.118 7.991 0.127 RESID 69 (D): N 119.562 119.562 121.477 -1.915 RESID 69 (D): HA 5.737 5.737 5.244 0.493 RESID 69 (D): CA 50.163 50.163 54.276 -4.113 RESID 69 (D): CB 40.589 40.589 42.158 -1.569 RESID 69 (D): H 8.999 8.999 8.550 0.449 RESID 70 (V): N 114.283 114.283 115.244 -0.961 RESID 70 (V): HA 5.334 5.334 4.945 0.389 RESID 70 (V): CA 54.964 54.964 57.886 -2.922 RESID 70 (V): CB 31.536 31.536 34.932 -3.396 RESID 70 (V): H 8.913 8.913 8.444 0.469 RESID 71 (P): HA 4.227 4.227 3.243 0.984 RESID 71 (P): CA 59.838 59.838 61.963 -2.125 RESID 71 (P): CB 29.473 29.473 31.565 -2.092 RESID 72 (T): N 121.039 121.039 119.877 1.162 RESID 72 (T): HA 3.597 3.597 3.826 -0.229 RESID 72 (T): CA 63.671 63.671 66.668 -2.997 RESID 72 (T): CB 65.826 65.826 68.180 -2.354 RESID 72 (T): H 8.235 8.235 8.525 -0.290 RESID 73 (A): N 120.196 120.196 121.069 -0.873 RESID 73 (A): HA 4.143 4.143 4.268 -0.125 RESID 73 (A): CA 51.471 51.471 53.462 -1.991 RESID 73 (A): CB 16.095 16.095 17.956 -1.861 RESID 73 (A): H 8.466 8.466 8.271 0.195 RESID 74 (S): N 112.214 112.214 112.200 0.014 RESID 74 (S): HA 4.552 4.552 4.601 -0.049 RESID 74 (S): CA 57.492 57.492 58.167 -0.675 RESID 74 (S): CB 62.101 62.101 63.918 -1.817 RESID 74 (S): H 8.019 8.019 7.817 0.202 RESID 75 (V): N 121.652 121.652 123.949 -2.297 RESID 75 (V): HA 3.255 3.255 3.564 -0.309 RESID 75 (V): CA 65.007 65.007 67.244 -2.237 RESID 75 (V): CB 29.350 29.350 31.860 -2.510 RESID 75 (V): H 7.222 7.222 8.290 -1.068 RESID 76 (T): N 113.812 113.812 112.618 1.194 RESID 76 (T): HA 3.963 3.963 4.025 -0.062 RESID 76 (T): CA 63.804 63.804 65.568 -1.764 RESID 76 (T): CB 65.567 65.567 68.582 -3.015 RESID 76 (T): H 8.107 8.107 7.566 0.541 RESID 77 (E): N 121.634 121.634 122.467 -0.833 RESID 77 (E): HA 4.033 4.033 4.161 -0.128 RESID 77 (E): CA 56.356 56.356 58.806 -2.450 RESID 77 (E): CB 27.032 27.032 29.471 -2.439 RESID 77 (E): H 7.737 7.737 7.544 0.193 RESID 78 (I): N 119.383 119.383 120.707 -1.324 RESID 78 (I): HA 3.611 3.611 3.675 -0.064 RESID 78 (I): CA 63.089 63.089 65.515 -2.426 RESID 78 (I): CB 35.616 35.616 38.044 -2.428 RESID 78 (I): H 7.694 7.694 8.360 -0.666 RESID 79 (Q): N 116.015 116.015 116.959 -0.944 RESID 79 (Q): HA 3.928 3.928 4.116 -0.188 RESID 79 (Q): CA 56.668 56.668 57.928 -1.260 RESID 79 (Q): CB 26.407 26.407 28.480 -2.073 RESID 79 (Q): H 8.319 8.319 7.663 0.656 RESID 80 (E): N 116.824 116.824 116.333 0.491 RESID 80 (E): HA 4.067 4.067 4.367 -0.300 RESID 80 (E): CA 55.591 55.591 56.777 -1.186 RESID 80 (E): CB 27.429 27.429 29.915 -2.486 RESID 80 (E): H 7.884 7.884 7.690 0.194 RESID 81 (K): N 118.113 118.113 117.692 0.421 RESID 81 (K): HA 4.194 4.194 4.464 -0.270 RESID 81 (K): CA 54.843 54.843 55.231 -0.388 RESID 81 (K): CB 32.776 32.776 34.321 -1.545 RESID 81 (K): H 7.396 7.396 7.750 -0.354 RESID 82 (W): N 119.572 119.572 121.385 -1.813 RESID 82 (W): HA 4.112 4.112 4.567 -0.455 RESID 82 (W): CA 55.919 55.919 56.339 -0.420 RESID 82 (W): CB 27.453 27.453 31.050 -3.597 RESID 82 (W): H 7.966 7.966 7.533 0.433 RESID 83 (H): N 126.139 126.139 120.591 5.548 RESID 83 (H): HA 4.664 4.664 4.799 -0.135 RESID 83 (H): CA 51.655 51.655 54.853 -3.198 RESID 83 (H): CB 28.017 28.017 33.303 -5.287 RESID 83 (H): H 8.566 8.566 7.304 1.262 RESID 84 (D): N 125.751 125.751 123.540 2.211 RESID 84 (D): HA 4.999 4.999 5.173 -0.174 RESID 84 (D): CA 52.619 52.619 55.325 -2.706 RESID 84 (D): CB 39.741 39.741 41.063 -1.322 RESID 84 (D): H 8.913 8.913 8.575 0.338 RESID 85 (S): N 116.332 116.332 121.186 -4.854 RESID 85 (S): HA 4.924 4.924 4.436 0.488 RESID 85 (S): CA 53.657 53.657 58.754 -5.097 RESID 85 (S): CB 64.982 64.982 64.093 0.889 RESID 85 (S): H 9.621 9.621 8.270 1.351 RESID 86 (R): N 118.680 118.680 121.198 -2.518 RESID 86 (R): HA 4.058 4.058 4.302 -0.244 RESID 86 (R): CA 55.847 55.847 58.322 -2.475 RESID 86 (R): CB 27.132 27.132 30.108 -2.976 RESID 86 (R): H 8.695 8.695 8.779 -0.084 RESID 87 (R): N 117.323 117.323 117.887 -0.564 RESID 87 (R): HA 4.276 4.276 4.475 -0.199 RESID 87 (R): CA 53.989 53.989 55.552 -1.563 RESID 87 (R): CB 29.582 29.582 31.729 -2.147 RESID 87 (R): H 7.710 7.710 8.261 -0.551 RESID 88 (W): N 115.976 115.976 120.461 -4.485 RESID 88 (W): HA 5.877 5.877 5.515 0.362 RESID 88 (W): CA 52.411 52.411 56.287 -3.876 RESID 88 (W): CB 32.110 32.110 31.041 1.069 RESID 88 (W): H 7.374 7.374 7.875 -0.501 RESID 89 (Q): N 118.426 118.426 121.808 -3.382 RESID 89 (Q): HA 5.527 5.527 4.849 0.678 RESID 89 (Q): CA 52.665 52.665 55.542 -2.877 RESID 89 (Q): CB 29.926 29.926 30.803 -0.877 RESID 89 (Q): H 8.803 8.803 8.865 -0.062 RESID 90 (L): N 127.680 127.680 124.854 2.826 RESID 90 (L): HA 5.229 5.229 4.516 0.713 RESID 90 (L): CA 50.846 50.846 53.963 -3.117 RESID 90 (L): CB 39.965 39.965 43.002 -3.037 RESID 90 (L): H 8.518 8.518 8.513 0.005 RESID 91 (S): N 121.513 121.513 114.970 6.543 RESID 91 (S): HA 4.639 4.639 4.560 0.079 RESID 91 (S): CA 54.241 54.241 58.433 -4.192 RESID 91 (S): CB 63.274 63.274 65.222 -1.948 RESID 91 (S): H 8.979 8.979 8.046 0.933 RESID 92 (V): N 120.290 120.290 120.144 0.146 RESID 92 (V): HA 4.116 4.116 4.076 0.040 RESID 92 (V): CA 59.889 59.889 60.810 -0.921 RESID 92 (V): CB 30.225 30.225 35.318 -5.093 RESID 92 (V): H 8.277 8.277 8.249 0.028 RESID 93 (A): N 130.076 130.076 128.805 1.271 RESID 93 (A): HA 4.179 4.179 4.361 -0.182 RESID 93 (A): CA 50.193 50.193 52.516 -2.323 RESID 93 (A): CB 16.620 16.620 19.364 -2.744 RESID 93 (A): H 8.521 8.521 8.456 0.065 RESID 94 (T): N 113.705 113.705 111.285 2.420 RESID 94 (T): HA 4.190 4.190 4.414 -0.224 RESID 94 (T): CA 65.409 65.409 62.856 2.553 RESID 94 (T): CB 67.702 67.702 70.625 -2.923 RESID 94 (T): H 8.099 8.099 8.346 -0.247 N HA C CA CB H RESID 4 (S): 0.073 -0.522 ----- -2.074 -3.123 -0.097 RESID 5 (G): 2.034 ----- ----- -3.385 ----- -0.104 RESID 6 (A): -1.175 -0.209 ----- -2.729 -2.283 -0.381 RESID 7 (T): 1.171 -0.289 ----- -2.181 -2.663 0.477 RESID 8 (S): 1.179 -0.043 ----- -2.321 -2.505 -0.134 RESID 9 (V): 5.117 0.031 ----- -3.092 -1.700 -0.359 RESID 10 (D): 3.575 -0.333 ----- -1.786 -1.423 0.368 RESID 11 (Q): 3.253 -0.227 ----- -2.492 -3.177 0.322 RESID 12 (R): -1.622 -0.342 ----- 3.961 -3.751 -0.179 RESID 13 (S): 5.183 -0.394 ----- -1.070 -3.761 0.286 RESID 14 (L): -5.591 -0.086 ----- -3.241 -2.105 -0.405 RESID 15 (I): 8.717 -0.424 ----- -1.359 -1.186 0.342 RESID 16 (N): -1.344 0.264 ----- ----- -2.341 -0.251 RESID 17 (S): 5.357 -0.236 ----- -1.869 -3.342 0.008 RESID 18 (N): 1.594 -0.173 ----- ----- -2.552 0.341 RESID 19 (V): 0.240 -0.330 ----- -0.552 -4.593 0.322 RESID 20 (G): -1.468 ----- ----- -3.147 ----- 0.042 RESID 21 (F): -0.066 -0.486 ----- -2.497 -2.519 -0.483 RESID 22 (V): -0.663 -0.278 ----- -2.565 -2.800 0.369 RESID 23 (T): 2.104 0.456 ----- -3.701 -2.696 0.039 RESID 24 (M): 5.100 -0.276 ----- -2.804 -3.781 0.746 RESID 25 (I): -1.113 -0.024 ----- -2.318 -2.421 0.454 RESID 26 (L): 4.563 0.531 ----- -2.814 -3.481 0.151 RESID 27 (Q): 2.489 0.078 ----- ----- -1.763 0.542 RESID 28 (C): -0.566 0.509 ----- -3.506 -1.037 0.042 RESID 29 (S): 0.650 -0.139 ----- -3.060 -1.731 0.078 RESID 30 (I): 4.079 -0.051 ----- -1.811 -1.456 0.618 RESID 31 (E): -3.363 -0.655 ----- -2.868 -2.828 -0.496 RESID 32 (M): -0.673 -0.308 ----- -2.221 0.493 -0.297 RESID 33 (P): ----- -0.174 ----- -2.070 -1.931 ----- RESID 34 (N): -8.296 -0.264 ----- -1.984 -2.497 -1.018 RESID 35 (I): -1.828 0.202 ----- -2.264 -1.860 -0.062 RESID 36 (S): 4.873 -0.141 ----- -1.819 -2.373 0.492 RESID 37 (Y): -0.892 0.049 ----- -3.755 -1.741 -0.749 RESID 38 (A): -0.456 -0.157 ----- -3.082 -1.219 -0.554 RESID 39 (W): -2.990 -0.030 ----- -2.790 -1.487 -0.448 RESID 40 (K): -1.703 0.060 ----- -3.495 -2.139 -0.226 RESID 41 (E): 0.416 0.067 ----- -3.140 -2.979 -0.654 RESID 42 (L): -3.208 -0.266 ----- -2.497 -1.941 -0.531 RESID 43 (K): -0.898 -0.230 ----- -3.433 -2.078 -0.006 RESID 44 (E): 1.686 -0.200 ----- -1.930 -2.640 0.324 RESID 45 (Q): -4.145 0.045 ----- 0.644 -1.803 -0.038 RESID 46 (L): -0.733 0.145 ----- -3.110 -3.282 0.643 RESID 47 (G): 3.530 ----- ----- -2.505 ----- 0.187 RESID 48 (E): -4.404 -0.231 ----- -2.470 -2.225 -0.448 RESID 49 (E): -2.655 0.154 ----- -2.620 -2.449 0.126 RESID 50 (I): 0.566 0.236 ----- -4.559 -2.382 0.251 RESID 51 (D): 0.984 0.014 ----- -2.888 -2.429 -0.446 RESID 52 (S): -3.512 0.201 ----- -3.978 -2.166 0.317 RESID 53 (K): 2.317 -0.106 ----- -1.678 -0.362 0.094 RESID 54 (V): -1.523 0.048 ----- -1.206 -3.557 -0.226 RESID 55 (K): 2.342 0.194 ----- -2.537 -0.289 0.398 RESID 56 (G): 0.726 ----- ----- 0.132 ----- -0.089 RESID 57 (M): -9.772 0.384 ----- -3.174 -2.692 0.012 RESID 58 (V): 5.600 -0.252 ----- -2.813 -1.339 -0.140 RESID 59 (F): 1.064 0.345 ----- -2.224 -1.794 0.080 RESID 60 (L): -2.741 0.016 ----- -3.416 -2.291 -0.052 RESID 61 (K): 3.224 -0.157 ----- -1.563 -1.963 -0.119 RESID 62 (G): 8.554 ----- ----- -1.663 ----- 1.461 RESID 63 (K): -10.503 ----- ----- ----- ----- -0.564 RESID 64 (L): ----- -0.661 ----- -1.637 -3.977 ----- RESID 65 (G): 0.330 ----- ----- -3.045 ----- -0.267 RESID 66 (V): -2.867 0.088 ----- -2.631 -1.559 1.199 RESID 67 (C): 1.777 0.255 ----- -2.939 -3.454 -0.017 RESID 68 (F): 1.701 -0.186 ----- -2.786 -3.725 0.127 RESID 69 (D): -1.915 0.493 ----- -4.113 -1.569 0.449 RESID 70 (V): -0.961 0.389 ----- -2.922 -3.396 0.469 RESID 71 (P): ----- 0.984 ----- -2.125 -2.092 ----- RESID 72 (T): 1.162 -0.229 ----- -2.997 -2.354 -0.290 RESID 73 (A): -0.873 -0.125 ----- -1.991 -1.861 0.195 RESID 74 (S): 0.014 -0.049 ----- -0.675 -1.817 0.202 RESID 75 (V): -2.297 -0.309 ----- -2.237 -2.510 -1.068 RESID 76 (T): 1.194 -0.062 ----- -1.764 -3.015 0.541 RESID 77 (E): -0.833 -0.128 ----- -2.450 -2.439 0.193 RESID 78 (I): -1.324 -0.064 ----- -2.426 -2.428 -0.666 RESID 79 (Q): -0.944 -0.188 ----- -1.260 -2.073 0.656 RESID 80 (E): 0.491 -0.300 ----- -1.186 -2.486 0.194 RESID 81 (K): 0.421 -0.270 ----- -0.388 -1.545 -0.354 RESID 82 (W): -1.813 -0.455 ----- -0.420 -3.597 0.433 RESID 83 (H): 5.548 -0.135 ----- -3.198 -5.287 1.262 RESID 84 (D): 2.211 -0.174 ----- -2.706 -1.322 0.338 RESID 85 (S): -4.854 0.488 ----- -5.097 0.889 1.351 RESID 86 (R): -2.518 -0.244 ----- -2.475 -2.976 -0.084 RESID 87 (R): -0.564 -0.199 ----- -1.563 -2.147 -0.551 RESID 88 (W): -4.485 0.362 ----- -3.876 1.069 -0.501 RESID 89 (Q): -3.382 0.678 ----- -2.877 -0.877 -0.062 RESID 90 (L): 2.826 0.713 ----- -3.117 -3.037 0.005 RESID 91 (S): 6.543 0.079 ----- -4.192 -1.948 0.933 RESID 92 (V): 0.146 0.040 ----- -0.921 -5.093 0.028 RESID 93 (A): 1.271 -0.182 ----- -2.323 -2.744 0.065 RESID 94 (T): 2.420 -0.224 ----- 2.553 -2.923 -0.247 DATA CS_STAT_INFO N RMS: 3.428 ppm Count: 89 Average Difference: -0.133 +/- 3.445 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 85 Average Difference: 0.046 +/- 0.307 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: 2.664 ppm Count: 88 Average Difference: 2.321 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 2.556 ppm Count: 85 Average Difference: 2.314 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 89 Average Difference: -0.054 +/- 0.479 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 122.069 1.553 RESID 3 (I): HA 4.115 4.115 4.551 -0.436 RESID 3 (I): CA 58.302 58.302 61.231 -2.929 RESID 3 (I): CB 36.212 36.212 39.834 -3.622 RESID 3 (I): H 8.271 8.271 8.433 -0.162 RESID 4 (S): N 120.605 120.605 120.864 -0.259 RESID 4 (S): HA 4.368 4.368 5.251 -0.883 RESID 4 (S): CA 55.796 55.796 57.292 -1.496 RESID 4 (S): CB 60.945 60.945 66.226 -5.281 RESID 4 (S): H 8.425 8.425 8.867 -0.442 RESID 5 (G): N 111.455 111.455 108.924 2.531 RESID 5 (G): CA 42.781 42.781 46.295 -3.514 RESID 5 (G): H 8.406 8.406 8.548 -0.142 RESID 6 (A): N 123.660 123.660 124.441 -0.781 RESID 6 (A): HA 4.319 4.319 4.458 -0.139 RESID 6 (A): CA 49.894 49.894 52.600 -2.706 RESID 6 (A): CB 16.928 16.928 19.038 -2.110 RESID 6 (A): H 8.103 8.103 8.413 -0.310 RESID 7 (T): N 113.014 113.014 111.622 1.392 RESID 7 (T): HA 4.309 4.309 4.578 -0.269 RESID 7 (T): CA 58.886 58.886 60.968 -2.082 RESID 7 (T): CB 67.461 67.461 70.707 -3.246 RESID 7 (T): H 8.108 8.108 7.785 0.323 RESID 8 (S): N 118.032 118.032 116.454 1.578 RESID 8 (S): HA 4.434 4.434 4.444 -0.010 RESID 8 (S): CA 55.537 55.537 58.098 -2.561 RESID 8 (S): CB 61.305 61.305 64.207 -2.902 RESID 8 (S): H 8.222 8.222 8.237 -0.015 RESID 9 (V): N 121.129 121.129 116.058 5.071 RESID 9 (V): HA 4.022 4.022 4.115 -0.093 RESID 9 (V): CA 60.014 60.014 63.028 -3.014 RESID 9 (V): CB 30.139 30.139 31.768 -1.629 RESID 9 (V): H 8.098 8.098 8.188 -0.090 RESID 10 (D): N 123.102 123.102 122.149 0.953 RESID 10 (D): HA 4.503 4.503 4.896 -0.393 RESID 10 (D): CA 51.635 51.635 53.929 -2.294 RESID 10 (D): CB 38.671 38.671 39.978 -1.307 RESID 10 (D): H 8.242 8.242 8.007 0.235 RESID 11 (Q): N 121.449 121.449 117.293 4.156 RESID 11 (Q): HA 4.165 4.165 4.509 -0.344 RESID 11 (Q): CA 53.773 53.773 55.791 -2.018 RESID 11 (Q): CB 26.558 26.558 28.877 -2.319 RESID 11 (Q): H 8.247 8.247 7.955 0.292 RESID 12 (R): N 121.029 121.029 123.246 -2.217 RESID 12 (R): HA 4.227 4.227 4.375 -0.148 RESID 12 (R): CA 59.634 59.634 57.214 2.421 RESID 12 (R): CB 28.284 28.284 30.864 -2.580 RESID 12 (R): H 8.215 8.215 8.752 -0.537 RESID 13 (S): N 121.168 121.168 110.975 10.193 RESID 13 (S): HA 4.327 4.327 4.536 -0.209 RESID 13 (S): CA 56.317 56.317 57.556 -1.239 RESID 13 (S): CB 61.153 61.153 64.017 -2.864 RESID 13 (S): H 8.483 8.483 7.833 0.650 RESID 14 (L): N 115.731 115.731 125.229 -9.498 RESID 14 (L): HA 4.247 4.247 4.451 -0.204 RESID 14 (L): CA 52.873 52.873 56.121 -3.248 RESID 14 (L): CB 39.689 39.689 40.585 -0.896 RESID 14 (L): H 8.124 8.124 8.649 -0.525 RESID 15 (I): N 119.991 119.991 114.458 5.533 RESID 15 (I): HA 3.997 3.997 4.407 -0.410 RESID 15 (I): CA 58.840 58.840 61.425 -2.585 RESID 15 (I): CB 36.205 36.205 38.802 -2.597 RESID 15 (I): H 7.859 7.859 7.996 -0.137 RESID 16 (N): N 120.780 120.780 122.220 -1.440 RESID 16 (N): HA 4.713 4.713 4.523 0.190 RESID 16 (N): CB 36.453 36.453 38.271 -1.818 RESID 16 (N): H 8.014 8.014 8.129 -0.115 RESID 17 (S): N 115.640 115.640 112.036 3.604 RESID 17 (S): HA 4.300 4.300 4.604 -0.304 RESID 17 (S): CA 56.001 56.001 58.498 -2.497 RESID 17 (S): CB 60.894 60.894 63.044 -2.150 RESID 17 (S): H 8.121 8.121 7.863 0.258 RESID 18 (N): N 121.876 121.876 119.931 1.945 RESID 18 (N): HA 4.731 4.731 4.907 -0.176 RESID 18 (N): CB 36.293 36.293 40.326 -4.033 RESID 18 (N): H 8.376 8.376 8.213 0.163 RESID 19 (V): N 120.480 120.480 121.275 -0.795 RESID 19 (V): HA 4.029 4.029 3.869 0.160 RESID 19 (V): CA 60.348 60.348 63.630 -3.281 RESID 19 (V): CB 29.903 29.903 31.928 -2.025 RESID 19 (V): H 8.022 8.022 7.666 0.356 RESID 20 (G): N 112.265 112.265 117.519 -5.254 RESID 20 (G): CA 42.698 42.698 45.904 -3.206 RESID 20 (G): H 8.567 8.567 8.160 0.407 RESID 21 (F): N 119.701 119.701 119.677 0.024 RESID 21 (F): HA 5.133 5.133 5.403 -0.270 RESID 21 (F): CA 54.358 54.358 56.550 -2.192 RESID 21 (F): CB 40.894 40.894 43.406 -2.512 RESID 21 (F): H 7.917 7.917 8.366 -0.449 RESID 22 (V): N 120.733 120.733 122.692 -1.959 RESID 22 (V): HA 4.261 4.261 4.575 -0.314 RESID 22 (V): CA 57.972 57.972 60.861 -2.889 RESID 22 (V): CB 33.078 33.078 35.332 -2.254 RESID 22 (V): H 9.221 9.221 8.861 0.360 RESID 23 (T): N 123.388 123.388 120.586 2.802 RESID 23 (T): HA 4.967 4.967 4.687 0.280 RESID 23 (T): CA 59.731 59.731 62.740 -3.009 RESID 23 (T): CB 66.715 66.715 69.395 -2.680 RESID 23 (T): H 8.403 8.403 8.306 0.097 RESID 24 (M): N 125.957 125.957 119.814 6.143 RESID 24 (M): HA 4.702 4.702 5.182 -0.480 RESID 24 (M): CA 51.056 51.056 53.949 -2.893 RESID 24 (M): CB 32.115 32.115 36.365 -4.250 RESID 24 (M): H 9.289 9.289 8.278 1.011 RESID 25 (I): N 117.652 117.652 119.600 -1.948 RESID 25 (I): HA 4.399 4.399 4.332 0.067 RESID 25 (I): CA 56.759 56.759 59.825 -3.066 RESID 25 (I): CB 37.870 37.870 38.758 -0.888 RESID 25 (I): H 8.572 8.572 8.568 0.004 RESID 26 (L): N 130.281 130.281 128.985 1.296 RESID 26 (L): HA 5.214 5.214 4.578 0.636 RESID 26 (L): CA 50.111 50.111 54.067 -3.956 RESID 26 (L): CB 41.363 41.363 43.528 -2.165 RESID 26 (L): H 8.901 8.901 8.751 0.150 RESID 27 (Q): N 125.400 125.400 121.006 4.394 RESID 27 (Q): HA 4.773 4.773 4.786 -0.013 RESID 27 (Q): CB 29.511 29.511 32.912 -3.401 RESID 27 (Q): H 9.330 9.330 8.218 1.112 RESID 28 (C): N 124.065 124.065 119.598 4.467 RESID 28 (C): HA 5.123 5.123 4.719 0.404 RESID 28 (C): CA 53.035 53.035 56.884 -3.849 RESID 28 (C): CB 29.179 29.179 29.347 -0.168 RESID 28 (C): H 8.585 8.585 8.063 0.522 RESID 29 (S): N 121.076 121.076 123.387 -2.311 RESID 29 (S): HA 4.160 4.160 4.384 -0.224 RESID 29 (S): CA 57.073 57.073 59.028 -1.955 RESID 29 (S): CB 60.725 60.725 62.056 -1.331 RESID 29 (S): H 8.519 8.519 8.366 0.153 RESID 30 (I): N 117.987 117.987 114.931 3.056 RESID 30 (I): HA 4.308 4.308 4.555 -0.247 RESID 30 (I): CA 56.581 56.581 58.634 -2.053 RESID 30 (I): CB 39.391 39.391 40.795 -1.404 RESID 30 (I): H 7.343 7.343 7.290 0.053 RESID 31 (E): N 119.585 119.585 120.541 -0.956 RESID 31 (E): HA 3.678 3.678 4.264 -0.586 RESID 31 (E): CA 54.224 54.224 56.969 -2.745 RESID 31 (E): CB 27.361 27.361 30.269 -2.908 RESID 31 (E): H 7.901 7.901 8.296 -0.395 RESID 32 (M): N 126.504 126.504 126.629 -0.125 RESID 32 (M): HA 4.297 4.297 4.640 -0.343 RESID 32 (M): CA 50.919 50.919 53.327 -2.408 RESID 32 (M): CB 32.696 32.696 32.486 0.210 RESID 32 (M): H 8.406 8.406 8.760 -0.354 RESID 33 (P): HA 4.191 4.191 4.366 -0.175 RESID 33 (P): CA 61.767 61.767 64.192 -2.425 RESID 33 (P): CB 30.026 30.026 32.098 -2.072 RESID 34 (N): N 107.313 107.313 113.122 -5.809 RESID 34 (N): HA 4.816 4.816 5.089 -0.273 RESID 34 (N): CA 49.972 49.972 51.764 -1.792 RESID 34 (N): CB 38.137 38.137 40.968 -2.831 RESID 34 (N): H 7.077 7.077 8.002 -0.925 RESID 35 (I): N 122.015 122.015 121.646 0.369 RESID 35 (I): HA 3.943 3.943 3.908 0.035 RESID 35 (I): CA 61.775 61.775 63.107 -1.332 RESID 35 (I): CB 36.390 36.390 38.319 -1.929 RESID 35 (I): H 9.109 9.109 9.132 -0.023 RESID 36 (S): N 119.851 119.851 116.185 3.666 RESID 36 (S): HA 4.366 4.366 4.436 -0.070 RESID 36 (S): CA 59.274 59.274 62.029 -2.755 RESID 36 (S): CB 59.818 59.818 62.794 -2.977 RESID 36 (S): H 8.936 8.936 8.330 0.606 RESID 37 (Y): N 122.338 122.338 122.060 0.278 RESID 37 (Y): HA 4.203 4.203 4.235 -0.032 RESID 37 (Y): CA 59.185 59.185 62.650 -3.465 RESID 37 (Y): CB 36.393 36.393 38.170 -1.777 RESID 37 (Y): H 7.808 7.808 8.129 -0.321 RESID 38 (A): N 120.761 120.761 122.873 -2.112 RESID 38 (A): HA 3.871 3.871 4.030 -0.159 RESID 38 (A): CA 51.797 51.797 55.254 -3.457 RESID 38 (A): CB 16.656 16.656 17.948 -1.292 RESID 38 (A): H 7.364 7.364 7.852 -0.488 RESID 39 (W): N 115.813 115.813 118.381 -2.568 RESID 39 (W): HA 4.076 4.076 4.086 -0.010 RESID 39 (W): CA 57.730 57.730 60.197 -2.467 RESID 39 (W): CB 27.712 27.712 29.183 -1.471 RESID 39 (W): H 7.134 7.134 7.590 -0.456 RESID 40 (K): N 117.209 117.209 118.649 -1.440 RESID 40 (K): HA 3.849 3.849 3.874 -0.025 RESID 40 (K): CA 56.984 56.984 60.079 -3.095 RESID 40 (K): CB 29.989 29.989 32.124 -2.135 RESID 40 (K): H 8.091 8.091 8.367 -0.276 RESID 41 (E): N 119.521 119.521 119.119 0.402 RESID 41 (E): HA 3.954 3.954 3.957 -0.003 RESID 41 (E): CA 55.902 55.902 59.283 -3.381 RESID 41 (E): CB 25.922 25.922 29.015 -3.093 RESID 41 (E): H 6.674 6.674 7.524 -0.850 RESID 42 (L): N 117.269 117.269 119.990 -2.721 RESID 42 (L): HA 3.887 3.887 4.153 -0.266 RESID 42 (L): CA 55.840 55.840 58.213 -2.373 RESID 42 (L): CB 39.838 39.838 41.826 -1.988 RESID 42 (L): H 7.866 7.866 8.100 -0.234 RESID 43 (K): N 117.633 117.633 120.014 -2.381 RESID 43 (K): HA 3.969 3.969 4.212 -0.243 RESID 43 (K): CA 56.007 56.007 59.660 -3.653 RESID 43 (K): CB 30.092 30.092 32.204 -2.112 RESID 43 (K): H 8.458 8.458 8.492 -0.034 RESID 44 (E): N 120.906 120.906 117.122 3.784 RESID 44 (E): HA 3.843 3.843 4.074 -0.231 RESID 44 (E): CA 56.955 56.955 58.743 -1.788 RESID 44 (E): CB 26.855 26.855 29.604 -2.749 RESID 44 (E): H 8.013 8.013 8.043 -0.030 RESID 45 (Q): N 113.584 113.584 116.625 -3.041 RESID 45 (Q): HA 4.138 4.138 4.235 -0.097 RESID 45 (Q): CA 58.177 58.177 56.974 1.203 RESID 45 (Q): CB 27.536 27.536 29.512 -1.976 RESID 45 (Q): H 7.665 7.665 7.567 0.098 RESID 46 (L): N 114.594 114.594 117.474 -2.880 RESID 46 (L): HA 4.470 4.470 4.406 0.064 RESID 46 (L): CA 51.929 51.929 55.716 -3.787 RESID 46 (L): CB 39.636 39.636 43.008 -3.372 RESID 46 (L): H 8.652 8.652 8.360 0.292 RESID 47 (G): N 110.084 110.084 106.357 3.727 RESID 47 (G): CA 41.839 41.839 44.263 -2.424 RESID 47 (G): H 7.642 7.642 7.478 0.164 RESID 48 (E): N 118.535 118.535 121.865 -3.330 RESID 48 (E): HA 3.712 3.712 4.024 -0.312 RESID 48 (E): CA 56.422 56.422 58.847 -2.425 RESID 48 (E): CB 27.465 27.465 29.749 -2.284 RESID 48 (E): H 8.348 8.348 8.909 -0.561 RESID 49 (E): N 114.460 114.460 117.076 -2.616 RESID 49 (E): HA 4.373 4.373 4.198 0.175 RESID 49 (E): CA 54.413 54.413 56.950 -2.537 RESID 49 (E): CB 25.961 25.961 28.672 -2.711 RESID 49 (E): H 8.498 8.498 8.301 0.197 RESID 50 (I): N 121.524 121.524 122.216 -0.692 RESID 50 (I): HA 4.102 4.102 3.751 0.351 RESID 50 (I): CA 57.703 57.703 63.436 -5.733 RESID 50 (I): CB 35.737 35.737 38.180 -2.443 RESID 50 (I): H 7.617 7.617 7.629 -0.012 RESID 51 (D): N 119.881 119.881 119.109 0.772 RESID 51 (D): HA 4.300 4.300 4.359 -0.059 RESID 51 (D): CA 53.532 53.532 56.411 -2.879 RESID 51 (D): CB 37.198 37.198 39.492 -2.294 RESID 51 (D): H 7.926 7.926 8.470 -0.544 RESID 52 (S): N 113.164 113.164 115.082 -1.918 RESID 52 (S): HA 4.403 4.403 4.258 0.145 RESID 52 (S): CA 56.968 56.968 59.947 -2.979 RESID 52 (S): CB 61.183 61.183 63.311 -2.128 RESID 52 (S): H 7.888 7.888 7.620 0.268 RESID 53 (K): N 120.411 120.411 119.672 0.739 RESID 53 (K): HA 4.454 4.454 4.509 -0.055 RESID 53 (K): CA 53.813 53.813 55.982 -2.169 RESID 53 (K): CB 32.359 32.359 32.857 -0.498 RESID 53 (K): H 7.714 7.714 7.804 -0.090 RESID 54 (V): N 116.701 116.701 117.651 -0.950 RESID 54 (V): HA 4.467 4.467 4.247 0.220 RESID 54 (V): CA 59.565 59.565 61.338 -1.773 RESID 54 (V): CB 30.833 30.833 34.044 -3.211 RESID 54 (V): H 7.041 7.041 7.268 -0.227 RESID 55 (K): N 125.891 125.891 121.638 4.253 RESID 55 (K): HA 4.748 4.748 4.660 0.088 RESID 55 (K): CA 51.602 51.602 54.685 -3.083 RESID 55 (K): CB 33.288 33.288 33.693 -0.405 RESID 55 (K): H 9.138 9.138 8.272 0.866 RESID 56 (G): N 109.312 109.312 109.165 0.147 RESID 56 (G): CA 44.716 44.716 45.141 -0.425 RESID 56 (G): H 8.489 8.489 8.519 -0.030 RESID 57 (M): N 118.391 118.391 127.324 -8.933 RESID 57 (M): HA 4.930 4.930 4.448 0.482 RESID 57 (M): CA 53.906 53.906 56.961 -3.055 RESID 57 (M): CB 30.841 30.841 33.467 -2.626 RESID 57 (M): H 8.039 8.039 7.963 0.076 RESID 58 (V): N 124.257 124.257 118.576 5.681 RESID 58 (V): HA 4.449 4.449 4.740 -0.291 RESID 58 (V): CA 57.050 57.050 60.122 -3.072 RESID 58 (V): CB 33.856 33.856 34.956 -1.100 RESID 58 (V): H 8.780 8.780 8.863 -0.083 RESID 59 (F): N 120.512 120.512 120.146 0.366 RESID 59 (F): HA 4.975 4.975 4.722 0.253 RESID 59 (F): CA 56.564 56.564 59.359 -2.795 RESID 59 (F): CB 37.690 37.690 39.810 -2.120 RESID 59 (F): H 8.432 8.432 8.476 -0.044 RESID 60 (L): N 120.934 120.934 122.396 -1.462 RESID 60 (L): HA 4.376 4.376 4.448 -0.072 RESID 60 (L): CA 51.227 51.227 54.283 -3.056 RESID 60 (L): CB 40.525 40.525 43.286 -2.761 RESID 60 (L): H 8.291 8.291 8.435 -0.144 RESID 61 (K): N 122.117 122.117 121.610 0.507 RESID 61 (K): HA 3.981 3.981 4.229 -0.248 RESID 61 (K): CA 55.543 55.543 56.414 -0.871 RESID 61 (K): CB 29.642 29.642 30.215 -0.573 RESID 61 (K): H 8.371 8.371 8.485 -0.114 RESID 62 (G): N 114.590 114.590 108.632 5.958 RESID 62 (G): CA 42.972 42.972 45.384 -2.412 RESID 62 (G): H 8.870 8.870 7.926 0.944 RESID 63 (K): N 111.406 111.406 119.223 -7.817 RESID 63 (K): H 8.129 8.129 8.281 -0.152 RESID 64 (L): HA 4.466 4.466 4.853 -0.387 RESID 64 (L): CA 52.271 52.271 54.037 -1.766 RESID 64 (L): CB 38.456 38.456 41.813 -3.357 RESID 65 (G): N 105.164 105.164 104.088 1.076 RESID 65 (G): CA 42.592 42.592 45.361 -2.769 RESID 65 (G): H 7.375 7.375 7.405 -0.030 RESID 66 (V): N 111.490 111.490 118.630 -7.140 RESID 66 (V): HA 5.391 5.391 4.936 0.455 RESID 66 (V): CA 56.267 56.267 59.594 -3.327 RESID 66 (V): CB 34.051 34.051 36.006 -1.955 RESID 66 (V): H 9.127 9.127 7.890 1.237 RESID 67 (C): N 116.847 116.847 118.240 -1.393 RESID 67 (C): HA 5.494 5.494 5.095 0.399 RESID 67 (C): CA 52.870 52.870 55.437 -2.567 RESID 67 (C): CB 28.485 28.485 31.384 -2.899 RESID 67 (C): H 8.914 8.914 9.081 -0.167 RESID 68 (F): N 116.013 116.013 115.051 0.962 RESID 68 (F): HA 4.640 4.640 4.775 -0.135 RESID 68 (F): CA 53.636 53.636 57.106 -3.470 RESID 68 (F): CB 36.964 36.964 39.816 -2.852 RESID 68 (F): H 8.118 8.118 7.722 0.396 RESID 69 (D): N 119.562 119.562 119.928 -0.366 RESID 69 (D): HA 5.737 5.737 5.508 0.229 RESID 69 (D): CA 50.163 50.163 53.634 -3.471 RESID 69 (D): CB 40.589 40.589 44.138 -3.549 RESID 69 (D): H 8.999 8.999 8.487 0.512 RESID 70 (V): N 114.283 114.283 115.152 -0.869 RESID 70 (V): HA 5.334 5.334 4.731 0.603 RESID 70 (V): CA 54.964 54.964 57.936 -2.972 RESID 70 (V): CB 31.536 31.536 34.495 -2.959 RESID 70 (V): H 8.913 8.913 8.746 0.167 RESID 71 (P): HA 4.227 4.227 3.701 0.526 RESID 71 (P): CA 59.838 59.838 61.893 -2.055 RESID 71 (P): CB 29.473 29.473 31.881 -2.408 RESID 72 (T): N 121.039 121.039 120.336 0.703 RESID 72 (T): HA 3.597 3.597 3.760 -0.163 RESID 72 (T): CA 63.671 63.671 67.132 -3.461 RESID 72 (T): CB 65.826 65.826 68.291 -2.465 RESID 72 (T): H 8.235 8.235 8.672 -0.437 RESID 73 (A): N 120.196 120.196 122.831 -2.635 RESID 73 (A): HA 4.143 4.143 4.052 0.091 RESID 73 (A): CA 51.471 51.471 54.658 -3.187 RESID 73 (A): CB 16.095 16.095 17.948 -1.853 RESID 73 (A): H 8.466 8.466 8.582 -0.116 RESID 74 (S): N 112.214 112.214 114.106 -1.892 RESID 74 (S): HA 4.552 4.552 4.363 0.189 RESID 74 (S): CA 57.492 57.492 60.848 -3.356 RESID 74 (S): CB 62.101 62.101 63.554 -1.453 RESID 74 (S): H 8.019 8.019 7.553 0.466 RESID 75 (V): N 121.652 121.652 122.673 -1.021 RESID 75 (V): HA 3.255 3.255 3.634 -0.379 RESID 75 (V): CA 65.007 65.007 66.695 -1.688 RESID 75 (V): CB 29.350 29.350 31.629 -2.279 RESID 75 (V): H 7.222 7.222 7.896 -0.674 RESID 76 (T): N 113.812 113.812 112.456 1.356 RESID 76 (T): HA 3.963 3.963 4.093 -0.130 RESID 76 (T): CA 63.804 63.804 64.931 -1.127 RESID 76 (T): CB 65.567 65.567 68.293 -2.726 RESID 76 (T): H 8.107 8.107 7.592 0.515 RESID 77 (E): N 121.634 121.634 121.983 -0.349 RESID 77 (E): HA 4.033 4.033 4.362 -0.329 RESID 77 (E): CA 56.356 56.356 58.243 -1.887 RESID 77 (E): CB 27.032 27.032 30.580 -3.548 RESID 77 (E): H 7.737 7.737 7.912 -0.175 RESID 78 (I): N 119.383 119.383 121.874 -2.491 RESID 78 (I): HA 3.611 3.611 3.663 -0.052 RESID 78 (I): CA 63.089 63.089 65.925 -2.836 RESID 78 (I): CB 35.616 35.616 38.036 -2.420 RESID 78 (I): H 7.694 7.694 8.446 -0.752 RESID 79 (Q): N 116.015 116.015 117.827 -1.812 RESID 79 (Q): HA 3.928 3.928 4.009 -0.081 RESID 79 (Q): CA 56.668 56.668 58.668 -2.000 RESID 79 (Q): CB 26.407 26.407 28.341 -1.934 RESID 79 (Q): H 8.319 8.319 7.711 0.608 RESID 80 (E): N 116.824 116.824 117.256 -0.432 RESID 80 (E): HA 4.067 4.067 4.262 -0.195 RESID 80 (E): CA 55.591 55.591 58.064 -2.473 RESID 80 (E): CB 27.429 27.429 29.740 -2.311 RESID 80 (E): H 7.884 7.884 8.023 -0.139 RESID 81 (K): N 118.113 118.113 117.124 0.989 RESID 81 (K): HA 4.194 4.194 4.308 -0.114 RESID 81 (K): CA 54.843 54.843 57.060 -2.217 RESID 81 (K): CB 32.776 32.776 32.989 -0.213 RESID 81 (K): H 7.396 7.396 7.832 -0.436 RESID 82 (W): N 119.572 119.572 121.488 -1.916 RESID 82 (W): HA 4.112 4.112 4.421 -0.309 RESID 82 (W): CA 55.919 55.919 58.369 -2.450 RESID 82 (W): CB 27.453 27.453 30.376 -2.923 RESID 82 (W): H 7.966 7.966 7.705 0.261 RESID 83 (H): N 126.139 126.139 119.378 6.761 RESID 83 (H): HA 4.664 4.664 4.670 -0.006 RESID 83 (H): CA 51.655 51.655 54.309 -2.654 RESID 83 (H): CB 28.017 28.017 31.401 -3.384 RESID 83 (H): H 8.566 8.566 7.070 1.496 RESID 84 (D): N 125.751 125.751 126.399 -0.648 RESID 84 (D): HA 4.999 4.999 4.737 0.262 RESID 84 (D): CA 52.619 52.619 54.765 -2.146 RESID 84 (D): CB 39.741 39.741 42.419 -2.678 RESID 84 (D): H 8.913 8.913 8.463 0.450 RESID 85 (S): N 116.332 116.332 117.053 -0.721 RESID 85 (S): HA 4.924 4.924 4.695 0.229 RESID 85 (S): CA 53.657 53.657 56.245 -2.588 RESID 85 (S): CB 64.982 64.982 65.582 -0.600 RESID 85 (S): H 9.621 9.621 8.360 1.261 RESID 86 (R): N 118.680 118.680 123.297 -4.617 RESID 86 (R): HA 4.058 4.058 4.120 -0.062 RESID 86 (R): CA 55.847 55.847 58.922 -3.075 RESID 86 (R): CB 27.132 27.132 29.499 -2.367 RESID 86 (R): H 8.695 8.695 8.776 -0.081 RESID 87 (R): N 117.323 117.323 118.510 -1.187 RESID 87 (R): HA 4.276 4.276 4.393 -0.117 RESID 87 (R): CA 53.989 53.989 56.643 -2.654 RESID 87 (R): CB 29.582 29.582 31.859 -2.277 RESID 87 (R): H 7.710 7.710 8.027 -0.317 RESID 88 (W): N 115.976 115.976 118.491 -2.515 RESID 88 (W): HA 5.877 5.877 5.458 0.419 RESID 88 (W): CA 52.411 52.411 55.821 -3.410 RESID 88 (W): CB 32.110 32.110 31.470 0.640 RESID 88 (W): H 7.374 7.374 7.426 -0.052 RESID 89 (Q): N 118.426 118.426 122.494 -4.068 RESID 89 (Q): HA 5.527 5.527 4.990 0.537 RESID 89 (Q): CA 52.665 52.665 54.783 -2.118 RESID 89 (Q): CB 29.926 29.926 30.569 -0.643 RESID 89 (Q): H 8.803 8.803 8.716 0.087 RESID 90 (L): N 127.680 127.680 125.252 2.428 RESID 90 (L): HA 5.229 5.229 4.182 1.047 RESID 90 (L): CA 50.846 50.846 55.263 -4.417 RESID 90 (L): CB 39.965 39.965 42.314 -2.349 RESID 90 (L): H 8.518 8.518 8.736 -0.218 RESID 91 (S): N 121.513 121.513 113.756 7.757 RESID 91 (S): HA 4.639 4.639 4.475 0.164 RESID 91 (S): CA 54.241 54.241 57.613 -3.372 RESID 91 (S): CB 63.274 63.274 64.941 -1.667 RESID 91 (S): H 8.979 8.979 8.382 0.597 RESID 92 (V): N 120.290 120.290 119.530 0.760 RESID 92 (V): HA 4.116 4.116 4.018 0.098 RESID 92 (V): CA 59.889 59.889 60.030 -0.141 RESID 92 (V): CB 30.225 30.225 35.142 -4.917 RESID 92 (V): H 8.277 8.277 8.359 -0.082 RESID 93 (A): N 130.076 130.076 128.515 1.561 RESID 93 (A): HA 4.179 4.179 4.266 -0.087 RESID 93 (A): CA 50.193 50.193 52.879 -2.686 RESID 93 (A): CB 16.620 16.620 19.013 -2.393 RESID 93 (A): H 8.521 8.521 8.233 0.288 RESID 94 (T): N 113.705 113.705 108.840 4.865 RESID 94 (T): HA 4.190 4.190 4.479 -0.289 RESID 94 (T): CA 65.409 65.409 62.942 2.467 RESID 94 (T): CB 67.702 67.702 69.790 -2.088 RESID 94 (T): H 8.099 8.099 8.615 -0.516 N HA C CA CB H RESID 4 (S): -0.259 -0.883 ----- -1.496 -5.281 -0.442 RESID 5 (G): 2.531 ----- ----- -3.514 ----- -0.142 RESID 6 (A): -0.781 -0.139 ----- -2.706 -2.110 -0.310 RESID 7 (T): 1.392 -0.269 ----- -2.082 -3.246 0.323 RESID 8 (S): 1.578 -0.010 ----- -2.561 -2.902 -0.015 RESID 9 (V): 5.071 -0.093 ----- -3.014 -1.629 -0.090 RESID 10 (D): 0.953 -0.393 ----- -2.294 -1.307 0.235 RESID 11 (Q): 4.156 -0.344 ----- -2.018 -2.319 0.292 RESID 12 (R): -2.217 -0.148 ----- 2.421 -2.580 -0.537 RESID 13 (S): 10.193 -0.209 ----- -1.239 -2.864 0.650 RESID 14 (L): -9.498 -0.204 ----- -3.248 -0.896 -0.525 RESID 15 (I): 5.533 -0.410 ----- -2.585 -2.597 -0.137 RESID 16 (N): -1.440 0.190 ----- ----- -1.818 -0.115 RESID 17 (S): 3.604 -0.304 ----- -2.497 -2.150 0.258 RESID 18 (N): 1.945 -0.176 ----- ----- -4.033 0.163 RESID 19 (V): -0.795 0.160 ----- -3.281 -2.025 0.356 RESID 20 (G): -5.254 ----- ----- -3.206 ----- 0.407 RESID 21 (F): 0.024 -0.270 ----- -2.192 -2.512 -0.449 RESID 22 (V): -1.959 -0.314 ----- -2.889 -2.254 0.360 RESID 23 (T): 2.802 0.280 ----- -3.009 -2.680 0.097 RESID 24 (M): 6.143 -0.480 ----- -2.893 -4.250 1.011 RESID 25 (I): -1.948 0.067 ----- -3.066 -0.888 0.004 RESID 26 (L): 1.296 0.636 ----- -3.956 -2.165 0.150 RESID 27 (Q): 4.394 -0.013 ----- ----- -3.401 1.112 RESID 28 (C): 4.467 0.404 ----- -3.849 -0.168 0.522 RESID 29 (S): -2.311 -0.224 ----- -1.955 -1.331 0.153 RESID 30 (I): 3.056 -0.247 ----- -2.053 -1.404 0.053 RESID 31 (E): -0.956 -0.586 ----- -2.745 -2.908 -0.395 RESID 32 (M): -0.125 -0.343 ----- -2.408 0.210 -0.354 RESID 33 (P): ----- -0.175 ----- -2.425 -2.072 ----- RESID 34 (N): -5.809 -0.273 ----- -1.792 -2.831 -0.925 RESID 35 (I): 0.369 0.035 ----- -1.332 -1.929 -0.023 RESID 36 (S): 3.666 -0.070 ----- -2.755 -2.977 0.606 RESID 37 (Y): 0.278 -0.032 ----- -3.465 -1.777 -0.321 RESID 38 (A): -2.112 -0.159 ----- -3.457 -1.292 -0.488 RESID 39 (W): -2.568 -0.010 ----- -2.467 -1.471 -0.456 RESID 40 (K): -1.440 -0.025 ----- -3.095 -2.135 -0.276 RESID 41 (E): 0.402 -0.003 ----- -3.381 -3.093 -0.850 RESID 42 (L): -2.721 -0.266 ----- -2.373 -1.988 -0.234 RESID 43 (K): -2.381 -0.243 ----- -3.653 -2.112 -0.034 RESID 44 (E): 3.784 -0.231 ----- -1.788 -2.749 -0.030 RESID 45 (Q): -3.041 -0.097 ----- 1.203 -1.976 0.098 RESID 46 (L): -2.880 0.064 ----- -3.787 -3.372 0.292 RESID 47 (G): 3.727 ----- ----- -2.424 ----- 0.164 RESID 48 (E): -3.330 -0.312 ----- -2.425 -2.284 -0.561 RESID 49 (E): -2.616 0.175 ----- -2.537 -2.711 0.197 RESID 50 (I): -0.692 0.351 ----- -5.733 -2.443 -0.012 RESID 51 (D): 0.772 -0.059 ----- -2.879 -2.294 -0.544 RESID 52 (S): -1.918 0.145 ----- -2.979 -2.128 0.268 RESID 53 (K): 0.739 -0.055 ----- -2.169 -0.498 -0.090 RESID 54 (V): -0.950 0.220 ----- -1.773 -3.211 -0.227 RESID 55 (K): 4.253 0.088 ----- -3.083 -0.405 0.866 RESID 56 (G): 0.147 ----- ----- -0.425 ----- -0.030 RESID 57 (M): -8.933 0.482 ----- -3.055 -2.626 0.076 RESID 58 (V): 5.681 -0.291 ----- -3.072 -1.100 -0.083 RESID 59 (F): 0.366 0.253 ----- -2.795 -2.120 -0.044 RESID 60 (L): -1.462 -0.072 ----- -3.056 -2.761 -0.144 RESID 61 (K): 0.507 -0.248 ----- -0.871 -0.573 -0.114 RESID 62 (G): 5.958 ----- ----- -2.412 ----- 0.944 RESID 63 (K): -7.817 ----- ----- ----- ----- -0.152 RESID 64 (L): ----- -0.387 ----- -1.766 -3.357 ----- RESID 65 (G): 1.076 ----- ----- -2.769 ----- -0.030 RESID 66 (V): -7.140 0.455 ----- -3.327 -1.955 1.237 RESID 67 (C): -1.393 0.399 ----- -2.567 -2.899 -0.167 RESID 68 (F): 0.962 -0.135 ----- -3.470 -2.852 0.396 RESID 69 (D): -0.366 0.229 ----- -3.471 -3.549 0.512 RESID 70 (V): -0.869 0.603 ----- -2.972 -2.959 0.167 RESID 71 (P): ----- 0.526 ----- -2.055 -2.408 ----- RESID 72 (T): 0.703 -0.163 ----- -3.461 -2.465 -0.437 RESID 73 (A): -2.635 0.091 ----- -3.187 -1.853 -0.116 RESID 74 (S): -1.892 0.189 ----- -3.356 -1.453 0.466 RESID 75 (V): -1.021 -0.379 ----- -1.688 -2.279 -0.674 RESID 76 (T): 1.356 -0.130 ----- -1.127 -2.726 0.515 RESID 77 (E): -0.349 -0.329 ----- -1.887 -3.548 -0.175 RESID 78 (I): -2.491 -0.052 ----- -2.836 -2.420 -0.752 RESID 79 (Q): -1.812 -0.081 ----- -2.000 -1.934 0.608 RESID 80 (E): -0.432 -0.195 ----- -2.473 -2.311 -0.139 RESID 81 (K): 0.989 -0.114 ----- -2.217 -0.213 -0.436 RESID 82 (W): -1.916 -0.309 ----- -2.450 -2.923 0.261 RESID 83 (H): 6.761 -0.006 ----- -2.654 -3.384 1.496 RESID 84 (D): -0.648 0.262 ----- -2.146 -2.678 0.450 RESID 85 (S): -0.721 0.229 ----- -2.588 -0.600 1.261 RESID 86 (R): -4.617 -0.062 ----- -3.075 -2.367 -0.081 RESID 87 (R): -1.187 -0.117 ----- -2.654 -2.277 -0.317 RESID 88 (W): -2.515 0.419 ----- -3.410 0.640 -0.052 RESID 89 (Q): -4.068 0.537 ----- -2.118 -0.643 0.087 RESID 90 (L): 2.428 1.047 ----- -4.417 -2.349 -0.218 RESID 91 (S): 7.757 0.164 ----- -3.372 -1.667 0.597 RESID 92 (V): 0.760 0.098 ----- -0.141 -4.917 -0.082 RESID 93 (A): 1.561 -0.087 ----- -2.686 -2.393 0.288 RESID 94 (T): 4.865 -0.289 ----- 2.467 -2.088 -0.516 DATA CS_STAT_INFO N RMS: 3.494 ppm Count: 89 Average Difference: -0.070 +/- 3.513 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 85 Average Difference: 0.037 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.760 ppm Count: 88 Average Difference: 2.493 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 2.473 ppm Count: 85 Average Difference: 2.246 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 89 Average Difference: -0.051 +/- 0.471 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 120.376 3.246 RESID 3 (I): HA 4.115 4.115 4.316 -0.201 RESID 3 (I): CA 58.302 58.302 61.306 -3.003 RESID 3 (I): CB 36.212 36.212 35.949 0.263 RESID 3 (I): H 8.271 8.271 8.091 0.180 RESID 4 (S): N 120.605 120.605 116.903 3.702 RESID 4 (S): HA 4.368 4.368 4.707 -0.339 RESID 4 (S): CA 55.796 55.796 57.860 -2.064 RESID 4 (S): CB 60.945 60.945 65.166 -4.221 RESID 4 (S): H 8.425 8.425 7.946 0.479 RESID 5 (G): N 111.455 111.455 108.369 3.086 RESID 5 (G): CA 42.781 42.781 45.772 -2.991 RESID 5 (G): H 8.406 8.406 8.248 0.158 RESID 6 (A): N 123.660 123.660 123.324 0.336 RESID 6 (A): HA 4.319 4.319 4.612 -0.293 RESID 6 (A): CA 49.894 49.894 51.985 -2.091 RESID 6 (A): CB 16.928 16.928 19.134 -2.206 RESID 6 (A): H 8.103 8.103 8.037 0.066 RESID 7 (T): N 113.014 113.014 112.352 0.662 RESID 7 (T): HA 4.309 4.309 4.586 -0.277 RESID 7 (T): CA 58.886 58.886 61.673 -2.787 RESID 7 (T): CB 67.461 67.461 70.524 -3.063 RESID 7 (T): H 8.108 8.108 7.723 0.385 RESID 8 (S): N 118.032 118.032 117.623 0.409 RESID 8 (S): HA 4.434 4.434 4.767 -0.333 RESID 8 (S): CA 55.537 55.537 57.474 -1.937 RESID 8 (S): CB 61.305 61.305 65.428 -4.123 RESID 8 (S): H 8.222 8.222 8.421 -0.199 RESID 9 (V): N 121.129 121.129 120.000 1.129 RESID 9 (V): HA 4.022 4.022 4.515 -0.493 RESID 9 (V): CA 60.014 60.014 62.166 -2.152 RESID 9 (V): CB 30.139 30.139 30.318 -0.179 RESID 9 (V): H 8.098 8.098 8.290 -0.192 RESID 10 (D): N 123.102 123.102 124.474 -1.372 RESID 10 (D): HA 4.503 4.503 4.737 -0.234 RESID 10 (D): CA 51.635 51.635 54.644 -3.009 RESID 10 (D): CB 38.671 38.671 41.831 -3.159 RESID 10 (D): H 8.242 8.242 8.333 -0.091 RESID 11 (Q): N 121.449 121.449 122.441 -0.992 RESID 11 (Q): HA 4.165 4.165 4.554 -0.389 RESID 11 (Q): CA 53.773 53.773 55.669 -1.895 RESID 11 (Q): CB 26.558 26.558 30.567 -4.010 RESID 11 (Q): H 8.247 8.247 8.327 -0.080 RESID 12 (R): N 121.029 121.029 119.400 1.629 RESID 12 (R): HA 4.227 4.227 4.661 -0.434 RESID 12 (R): CA 59.634 59.634 56.090 3.544 RESID 12 (R): CB 28.284 28.284 31.079 -2.795 RESID 12 (R): H 8.215 8.215 8.659 -0.444 RESID 13 (S): N 121.168 121.168 116.548 4.620 RESID 13 (S): HA 4.327 4.327 4.586 -0.259 RESID 13 (S): CA 56.317 56.317 57.035 -0.718 RESID 13 (S): CB 61.153 61.153 64.829 -3.676 RESID 13 (S): H 8.483 8.483 7.846 0.637 RESID 14 (L): N 115.731 115.731 121.742 -6.011 RESID 14 (L): HA 4.247 4.247 4.357 -0.110 RESID 14 (L): CA 52.873 52.873 55.959 -3.086 RESID 14 (L): CB 39.689 39.689 41.643 -1.954 RESID 14 (L): H 8.124 8.124 8.512 -0.388 RESID 15 (I): N 119.991 119.991 113.672 6.319 RESID 15 (I): HA 3.997 3.997 4.637 -0.640 RESID 15 (I): CA 58.840 58.840 60.064 -1.224 RESID 15 (I): CB 36.205 36.205 37.167 -0.962 RESID 15 (I): H 7.859 7.859 7.663 0.196 RESID 16 (N): N 120.780 120.780 118.262 2.518 RESID 16 (N): HA 4.713 4.713 4.652 0.061 RESID 16 (N): CB 36.453 36.453 38.498 -2.046 RESID 16 (N): H 8.014 8.014 8.518 -0.504 RESID 17 (S): N 115.640 115.640 112.095 3.545 RESID 17 (S): HA 4.300 4.300 4.512 -0.212 RESID 17 (S): CA 56.001 56.001 58.930 -2.929 RESID 17 (S): CB 60.894 60.894 63.771 -2.877 RESID 17 (S): H 8.121 8.121 8.107 0.014 RESID 18 (N): N 121.876 121.876 120.670 1.206 RESID 18 (N): HA 4.731 4.731 4.944 -0.213 RESID 18 (N): CB 36.293 36.293 39.523 -3.230 RESID 18 (N): H 8.376 8.376 8.009 0.367 RESID 19 (V): N 120.480 120.480 124.518 -4.038 RESID 19 (V): HA 4.029 4.029 4.567 -0.538 RESID 19 (V): CA 60.348 60.348 61.663 -1.315 RESID 19 (V): CB 29.903 29.903 34.014 -4.111 RESID 19 (V): H 8.022 8.022 8.143 -0.121 RESID 20 (G): N 112.265 112.265 115.944 -3.679 RESID 20 (G): CA 42.698 42.698 46.179 -3.481 RESID 20 (G): H 8.567 8.567 8.061 0.506 RESID 21 (F): N 119.701 119.701 120.993 -1.292 RESID 21 (F): HA 5.133 5.133 5.526 -0.393 RESID 21 (F): CA 54.358 54.358 57.503 -3.145 RESID 21 (F): CB 40.894 40.894 43.209 -2.314 RESID 21 (F): H 7.917 7.917 8.401 -0.484 RESID 22 (V): N 120.733 120.733 123.361 -2.628 RESID 22 (V): HA 4.261 4.261 4.503 -0.242 RESID 22 (V): CA 57.972 57.972 60.469 -2.497 RESID 22 (V): CB 33.078 33.078 35.460 -2.382 RESID 22 (V): H 9.221 9.221 8.824 0.397 RESID 23 (T): N 123.388 123.388 122.021 1.367 RESID 23 (T): HA 4.967 4.967 4.741 0.226 RESID 23 (T): CA 59.731 59.731 63.733 -4.002 RESID 23 (T): CB 66.715 66.715 69.369 -2.654 RESID 23 (T): H 8.403 8.403 8.598 -0.195 RESID 24 (M): N 125.957 125.957 122.575 3.382 RESID 24 (M): HA 4.702 4.702 4.537 0.165 RESID 24 (M): CA 51.056 51.056 54.569 -3.513 RESID 24 (M): CB 32.115 32.115 36.168 -4.053 RESID 24 (M): H 9.289 9.289 8.203 1.086 RESID 25 (I): N 117.652 117.652 119.731 -2.079 RESID 25 (I): HA 4.399 4.399 4.379 0.020 RESID 25 (I): CA 56.759 56.759 59.004 -2.245 RESID 25 (I): CB 37.870 37.870 38.871 -1.001 RESID 25 (I): H 8.572 8.572 8.637 -0.065 RESID 26 (L): N 130.281 130.281 128.076 2.205 RESID 26 (L): HA 5.214 5.214 4.911 0.303 RESID 26 (L): CA 50.111 50.111 53.870 -3.759 RESID 26 (L): CB 41.363 41.363 45.426 -4.063 RESID 26 (L): H 8.901 8.901 9.093 -0.192 RESID 27 (Q): N 125.400 125.400 121.270 4.130 RESID 27 (Q): HA 4.773 4.773 5.083 -0.310 RESID 27 (Q): CB 29.511 29.511 33.649 -4.138 RESID 27 (Q): H 9.330 9.330 8.641 0.689 RESID 28 (C): N 124.065 124.065 118.576 5.489 RESID 28 (C): HA 5.123 5.123 5.089 0.034 RESID 28 (C): CA 53.035 53.035 56.050 -3.015 RESID 28 (C): CB 29.179 29.179 30.899 -1.720 RESID 28 (C): H 8.585 8.585 8.614 -0.029 RESID 29 (S): N 121.076 121.076 116.736 4.340 RESID 29 (S): HA 4.160 4.160 4.245 -0.085 RESID 29 (S): CA 57.073 57.073 60.801 -3.728 RESID 29 (S): CB 60.725 60.725 63.095 -2.370 RESID 29 (S): H 8.519 8.519 8.540 -0.021 RESID 30 (I): N 117.987 117.987 114.058 3.929 RESID 30 (I): HA 4.308 4.308 4.398 -0.090 RESID 30 (I): CA 56.581 56.581 58.283 -1.702 RESID 30 (I): CB 39.391 39.391 41.650 -2.259 RESID 30 (I): H 7.343 7.343 7.033 0.310 RESID 31 (E): N 119.585 119.585 123.472 -3.887 RESID 31 (E): HA 3.678 3.678 4.738 -1.060 RESID 31 (E): CA 54.224 54.224 55.099 -0.875 RESID 31 (E): CB 27.361 27.361 30.683 -3.322 RESID 31 (E): H 7.901 7.901 8.410 -0.509 RESID 32 (M): N 126.504 126.504 127.187 -0.683 RESID 32 (M): HA 4.297 4.297 4.066 0.231 RESID 32 (M): CA 50.919 50.919 52.429 -1.510 RESID 32 (M): CB 32.696 32.696 32.557 0.139 RESID 32 (M): H 8.406 8.406 8.057 0.349 RESID 33 (P): HA 4.191 4.191 4.156 0.035 RESID 33 (P): CA 61.767 61.767 63.888 -2.121 RESID 33 (P): CB 30.026 30.026 31.994 -1.968 RESID 34 (N): N 107.313 107.313 114.733 -7.420 RESID 34 (N): HA 4.816 4.816 4.992 -0.176 RESID 34 (N): CA 49.972 49.972 51.908 -1.936 RESID 34 (N): CB 38.137 38.137 40.625 -2.488 RESID 34 (N): H 7.077 7.077 7.813 -0.736 RESID 35 (I): N 122.015 122.015 122.376 -0.361 RESID 35 (I): HA 3.943 3.943 4.168 -0.225 RESID 35 (I): CA 61.775 61.775 62.946 -1.171 RESID 35 (I): CB 36.390 36.390 38.375 -1.985 RESID 35 (I): H 9.109 9.109 9.025 0.084 RESID 36 (S): N 119.851 119.851 116.815 3.036 RESID 36 (S): HA 4.366 4.366 4.315 0.051 RESID 36 (S): CA 59.274 59.274 61.517 -2.243 RESID 36 (S): CB 59.818 59.818 62.449 -2.631 RESID 36 (S): H 8.936 8.936 8.522 0.414 RESID 37 (Y): N 122.338 122.338 122.916 -0.578 RESID 37 (Y): HA 4.203 4.203 4.217 -0.014 RESID 37 (Y): CA 59.185 59.185 62.921 -3.736 RESID 37 (Y): CB 36.393 36.393 38.175 -1.782 RESID 37 (Y): H 7.808 7.808 8.077 -0.269 RESID 38 (A): N 120.761 120.761 121.680 -0.919 RESID 38 (A): HA 3.871 3.871 3.981 -0.110 RESID 38 (A): CA 51.797 51.797 54.750 -2.953 RESID 38 (A): CB 16.656 16.656 17.777 -1.121 RESID 38 (A): H 7.364 7.364 8.063 -0.699 RESID 39 (W): N 115.813 115.813 119.369 -3.556 RESID 39 (W): HA 4.076 4.076 4.091 -0.015 RESID 39 (W): CA 57.730 57.730 60.697 -2.967 RESID 39 (W): CB 27.712 27.712 29.232 -1.520 RESID 39 (W): H 7.134 7.134 7.706 -0.572 RESID 40 (K): N 117.209 117.209 117.903 -0.694 RESID 40 (K): HA 3.849 3.849 4.017 -0.168 RESID 40 (K): CA 56.984 56.984 59.151 -2.167 RESID 40 (K): CB 29.989 29.989 31.766 -1.777 RESID 40 (K): H 8.091 8.091 8.515 -0.424 RESID 41 (E): N 119.521 119.521 119.866 -0.345 RESID 41 (E): HA 3.954 3.954 4.063 -0.109 RESID 41 (E): CA 55.902 55.902 59.034 -3.132 RESID 41 (E): CB 25.922 25.922 29.084 -3.162 RESID 41 (E): H 6.674 6.674 7.614 -0.940 RESID 42 (L): N 117.269 117.269 121.027 -3.758 RESID 42 (L): HA 3.887 3.887 4.159 -0.272 RESID 42 (L): CA 55.840 55.840 57.681 -1.841 RESID 42 (L): CB 39.838 39.838 40.946 -1.108 RESID 42 (L): H 7.866 7.866 8.274 -0.408 RESID 43 (K): N 117.633 117.633 118.361 -0.728 RESID 43 (K): HA 3.969 3.969 4.344 -0.375 RESID 43 (K): CA 56.007 56.007 59.169 -3.162 RESID 43 (K): CB 30.092 30.092 32.184 -2.092 RESID 43 (K): H 8.458 8.458 8.481 -0.023 RESID 44 (E): N 120.906 120.906 119.068 1.838 RESID 44 (E): HA 3.843 3.843 4.065 -0.222 RESID 44 (E): CA 56.955 56.955 58.950 -1.995 RESID 44 (E): CB 26.855 26.855 29.750 -2.896 RESID 44 (E): H 8.013 8.013 7.820 0.193 RESID 45 (Q): N 113.584 113.584 115.772 -2.188 RESID 45 (Q): HA 4.138 4.138 4.351 -0.213 RESID 45 (Q): CA 58.177 58.177 57.549 0.628 RESID 45 (Q): CB 27.536 27.536 29.279 -1.743 RESID 45 (Q): H 7.665 7.665 7.563 0.102 RESID 46 (L): N 114.594 114.594 119.625 -5.031 RESID 46 (L): HA 4.470 4.470 4.340 0.130 RESID 46 (L): CA 51.929 51.929 54.962 -3.033 RESID 46 (L): CB 39.636 39.636 42.356 -2.720 RESID 46 (L): H 8.652 8.652 8.045 0.607 RESID 47 (G): N 110.084 110.084 106.109 3.975 RESID 47 (G): CA 41.839 41.839 44.359 -2.520 RESID 47 (G): H 7.642 7.642 7.301 0.341 RESID 48 (E): N 118.535 118.535 122.280 -3.745 RESID 48 (E): HA 3.712 3.712 4.026 -0.314 RESID 48 (E): CA 56.422 56.422 58.253 -1.831 RESID 48 (E): CB 27.465 27.465 29.595 -2.130 RESID 48 (E): H 8.348 8.348 8.809 -0.461 RESID 49 (E): N 114.460 114.460 116.778 -2.318 RESID 49 (E): HA 4.373 4.373 4.632 -0.259 RESID 49 (E): CA 54.413 54.413 55.186 -0.773 RESID 49 (E): CB 25.961 25.961 29.398 -3.438 RESID 49 (E): H 8.498 8.498 8.163 0.335 RESID 50 (I): N 121.524 121.524 121.938 -0.414 RESID 50 (I): HA 4.102 4.102 3.773 0.329 RESID 50 (I): CA 57.703 57.703 62.792 -5.089 RESID 50 (I): CB 35.737 35.737 38.218 -2.481 RESID 50 (I): H 7.617 7.617 7.523 0.094 RESID 51 (D): N 119.881 119.881 116.945 2.936 RESID 51 (D): HA 4.300 4.300 4.390 -0.090 RESID 51 (D): CA 53.532 53.532 56.521 -2.989 RESID 51 (D): CB 37.198 37.198 39.712 -2.514 RESID 51 (D): H 7.926 7.926 8.587 -0.661 RESID 52 (S): N 113.164 113.164 114.608 -1.444 RESID 52 (S): HA 4.403 4.403 4.270 0.133 RESID 52 (S): CA 56.968 56.968 60.594 -3.626 RESID 52 (S): CB 61.183 61.183 63.326 -2.143 RESID 52 (S): H 7.888 7.888 7.809 0.079 RESID 53 (K): N 120.411 120.411 118.964 1.447 RESID 53 (K): HA 4.454 4.454 4.302 0.152 RESID 53 (K): CA 53.813 53.813 57.548 -3.735 RESID 53 (K): CB 32.359 32.359 33.076 -0.717 RESID 53 (K): H 7.714 7.714 7.955 -0.241 RESID 54 (V): N 116.701 116.701 119.222 -2.521 RESID 54 (V): HA 4.467 4.467 4.268 0.199 RESID 54 (V): CA 59.565 59.565 62.635 -3.070 RESID 54 (V): CB 30.833 30.833 31.886 -1.053 RESID 54 (V): H 7.041 7.041 7.430 -0.389 RESID 55 (K): N 125.891 125.891 125.857 0.034 RESID 55 (K): HA 4.748 4.748 4.719 0.029 RESID 55 (K): CA 51.602 51.602 53.958 -2.356 RESID 55 (K): CB 33.288 33.288 34.112 -0.824 RESID 55 (K): H 9.138 9.138 8.655 0.483 RESID 56 (G): N 109.312 109.312 109.789 -0.477 RESID 56 (G): CA 44.716 44.716 45.779 -1.063 RESID 56 (G): H 8.489 8.489 8.589 -0.100 RESID 57 (M): N 118.391 118.391 122.495 -4.104 RESID 57 (M): HA 4.930 4.930 4.241 0.689 RESID 57 (M): CA 53.906 53.906 56.117 -2.211 RESID 57 (M): CB 30.841 30.841 32.438 -1.597 RESID 57 (M): H 8.039 8.039 8.303 -0.264 RESID 58 (V): N 124.257 124.257 119.417 4.840 RESID 58 (V): HA 4.449 4.449 4.736 -0.287 RESID 58 (V): CA 57.050 57.050 60.026 -2.977 RESID 58 (V): CB 33.856 33.856 34.786 -0.930 RESID 58 (V): H 8.780 8.780 8.799 -0.019 RESID 59 (F): N 120.512 120.512 120.821 -0.309 RESID 59 (F): HA 4.975 4.975 4.798 0.177 RESID 59 (F): CA 56.564 56.564 58.146 -1.582 RESID 59 (F): CB 37.690 37.690 39.676 -1.986 RESID 59 (F): H 8.432 8.432 8.375 0.057 RESID 60 (L): N 120.934 120.934 125.636 -4.702 RESID 60 (L): HA 4.376 4.376 4.368 0.008 RESID 60 (L): CA 51.227 51.227 54.452 -3.225 RESID 60 (L): CB 40.525 40.525 43.221 -2.696 RESID 60 (L): H 8.291 8.291 8.540 -0.248 RESID 61 (K): N 122.117 122.117 122.668 -0.551 RESID 61 (K): HA 3.981 3.981 4.157 -0.176 RESID 61 (K): CA 55.543 55.543 58.014 -2.471 RESID 61 (K): CB 29.642 29.642 32.483 -2.841 RESID 61 (K): H 8.371 8.371 8.567 -0.196 RESID 62 (G): N 114.590 114.590 112.673 1.917 RESID 62 (G): CA 42.972 42.972 44.687 -1.715 RESID 62 (G): H 8.870 8.870 8.318 0.552 RESID 63 (K): N 111.406 111.406 118.981 -7.575 RESID 63 (K): H 8.129 8.129 7.974 0.155 RESID 64 (L): HA 4.466 4.466 4.904 -0.438 RESID 64 (L): CA 52.271 52.271 54.055 -1.784 RESID 64 (L): CB 38.456 38.456 42.574 -4.118 RESID 65 (G): N 105.164 105.164 105.474 -0.310 RESID 65 (G): CA 42.592 42.592 45.725 -3.134 RESID 65 (G): H 7.375 7.375 7.649 -0.274 RESID 66 (V): N 111.490 111.490 118.592 -7.102 RESID 66 (V): HA 5.391 5.391 5.188 0.203 RESID 66 (V): CA 56.267 56.267 60.152 -3.885 RESID 66 (V): CB 34.051 34.051 37.002 -2.951 RESID 66 (V): H 9.127 9.127 8.566 0.561 RESID 67 (C): N 116.847 116.847 118.548 -1.701 RESID 67 (C): HA 5.494 5.494 5.381 0.113 RESID 67 (C): CA 52.870 52.870 55.709 -2.839 RESID 67 (C): CB 28.485 28.485 31.498 -3.013 RESID 67 (C): H 8.914 8.914 9.056 -0.142 RESID 68 (F): N 116.013 116.013 115.607 0.406 RESID 68 (F): HA 4.640 4.640 4.826 -0.186 RESID 68 (F): CA 53.636 53.636 56.465 -2.829 RESID 68 (F): CB 36.964 36.964 40.348 -3.384 RESID 68 (F): H 8.118 8.118 7.868 0.250 RESID 69 (D): N 119.562 119.562 120.408 -0.846 RESID 69 (D): HA 5.737 5.737 5.449 0.287 RESID 69 (D): CA 50.163 50.163 54.270 -4.107 RESID 69 (D): CB 40.589 40.589 44.815 -4.226 RESID 69 (D): H 8.999 8.999 8.258 0.741 RESID 70 (V): N 114.283 114.283 115.978 -1.695 RESID 70 (V): HA 5.334 5.334 5.055 0.279 RESID 70 (V): CA 54.964 54.964 57.842 -2.878 RESID 70 (V): CB 31.536 31.536 34.705 -3.169 RESID 70 (V): H 8.913 8.913 8.437 0.476 RESID 71 (P): HA 4.227 4.227 3.602 0.625 RESID 71 (P): CA 59.838 59.838 62.099 -2.261 RESID 71 (P): CB 29.473 29.473 31.678 -2.205 RESID 72 (T): N 121.039 121.039 121.524 -0.485 RESID 72 (T): HA 3.597 3.597 3.869 -0.272 RESID 72 (T): CA 63.671 63.671 66.504 -2.833 RESID 72 (T): CB 65.826 65.826 68.311 -2.485 RESID 72 (T): H 8.235 8.235 8.665 -0.430 RESID 73 (A): N 120.196 120.196 121.167 -0.971 RESID 73 (A): HA 4.143 4.143 4.160 -0.017 RESID 73 (A): CA 51.471 51.471 53.730 -2.259 RESID 73 (A): CB 16.095 16.095 17.877 -1.782 RESID 73 (A): H 8.466 8.466 8.451 0.015 RESID 74 (S): N 112.214 112.214 111.383 0.831 RESID 74 (S): HA 4.552 4.552 4.624 -0.072 RESID 74 (S): CA 57.492 57.492 58.108 -0.616 RESID 74 (S): CB 62.101 62.101 64.305 -2.204 RESID 74 (S): H 8.019 8.019 7.517 0.502 RESID 75 (V): N 121.652 121.652 123.413 -1.761 RESID 75 (V): HA 3.255 3.255 3.616 -0.361 RESID 75 (V): CA 65.007 65.007 66.542 -1.535 RESID 75 (V): CB 29.350 29.350 31.612 -2.262 RESID 75 (V): H 7.222 7.222 7.599 -0.377 RESID 76 (T): N 113.812 113.812 114.358 -0.546 RESID 76 (T): HA 3.963 3.963 3.844 0.119 RESID 76 (T): CA 63.804 63.804 66.686 -2.882 RESID 76 (T): CB 65.567 65.567 68.203 -2.636 RESID 76 (T): H 8.107 8.107 8.288 -0.181 RESID 77 (E): N 121.634 121.634 121.374 0.260 RESID 77 (E): HA 4.033 4.033 4.101 -0.068 RESID 77 (E): CA 56.356 56.356 59.191 -2.835 RESID 77 (E): CB 27.032 27.032 29.435 -2.403 RESID 77 (E): H 7.737 7.737 7.749 -0.012 RESID 78 (I): N 119.383 119.383 120.557 -1.174 RESID 78 (I): HA 3.611 3.611 3.690 -0.079 RESID 78 (I): CA 63.089 63.089 65.039 -1.950 RESID 78 (I): CB 35.616 35.616 37.877 -2.261 RESID 78 (I): H 7.694 7.694 7.474 0.220 RESID 79 (Q): N 116.015 116.015 117.167 -1.152 RESID 79 (Q): HA 3.928 3.928 4.053 -0.125 RESID 79 (Q): CA 56.668 56.668 58.570 -1.902 RESID 79 (Q): CB 26.407 26.407 27.760 -1.353 RESID 79 (Q): H 8.319 8.319 8.045 0.274 RESID 80 (E): N 116.824 116.824 118.881 -2.057 RESID 80 (E): HA 4.067 4.067 4.156 -0.089 RESID 80 (E): CA 55.591 55.591 58.660 -3.069 RESID 80 (E): CB 27.429 27.429 29.577 -2.148 RESID 80 (E): H 7.884 7.884 8.008 -0.124 RESID 81 (K): N 118.113 118.113 116.359 1.754 RESID 81 (K): HA 4.194 4.194 4.565 -0.371 RESID 81 (K): CA 54.843 54.843 55.725 -0.882 RESID 81 (K): CB 32.776 32.776 33.986 -1.210 RESID 81 (K): H 7.396 7.396 7.816 -0.420 RESID 82 (W): N 119.572 119.572 121.065 -1.493 RESID 82 (W): HA 4.112 4.112 4.609 -0.496 RESID 82 (W): CA 55.919 55.919 57.513 -1.594 RESID 82 (W): CB 27.453 27.453 30.385 -2.932 RESID 82 (W): H 7.966 7.966 7.860 0.106 RESID 83 (H): N 126.139 126.139 118.059 8.080 RESID 83 (H): HA 4.664 4.664 4.690 -0.026 RESID 83 (H): CA 51.655 51.655 54.718 -3.062 RESID 83 (H): CB 28.017 28.017 33.651 -5.634 RESID 83 (H): H 8.566 8.566 6.886 1.680 RESID 84 (D): N 125.751 125.751 122.475 3.276 RESID 84 (D): HA 4.999 4.999 4.615 0.384 RESID 84 (D): CA 52.619 52.619 54.281 -1.661 RESID 84 (D): CB 39.741 39.741 41.603 -1.862 RESID 84 (D): H 8.913 8.913 8.551 0.362 RESID 85 (S): N 116.332 116.332 116.288 0.044 RESID 85 (S): HA 4.924 4.924 4.739 0.185 RESID 85 (S): CA 53.657 53.657 56.707 -3.050 RESID 85 (S): CB 64.982 64.982 65.887 -0.905 RESID 85 (S): H 9.621 9.621 8.414 1.207 RESID 86 (R): N 118.680 118.680 122.066 -3.386 RESID 86 (R): HA 4.058 4.058 4.231 -0.173 RESID 86 (R): CA 55.847 55.847 59.112 -3.265 RESID 86 (R): CB 27.132 27.132 30.343 -3.211 RESID 86 (R): H 8.695 8.695 8.789 -0.094 RESID 87 (R): N 117.323 117.323 117.825 -0.502 RESID 87 (R): HA 4.276 4.276 4.493 -0.217 RESID 87 (R): CA 53.989 53.989 55.224 -1.235 RESID 87 (R): CB 29.582 29.582 31.891 -2.309 RESID 87 (R): H 7.710 7.710 8.295 -0.585 RESID 88 (W): N 115.976 115.976 118.500 -2.524 RESID 88 (W): HA 5.877 5.877 5.426 0.451 RESID 88 (W): CA 52.411 52.411 56.516 -4.105 RESID 88 (W): CB 32.110 32.110 32.929 -0.820 RESID 88 (W): H 7.374 7.374 7.537 -0.163 RESID 89 (Q): N 118.426 118.426 119.183 -0.757 RESID 89 (Q): HA 5.527 5.527 5.169 0.358 RESID 89 (Q): CA 52.665 52.665 54.844 -2.179 RESID 89 (Q): CB 29.926 29.926 32.580 -2.654 RESID 89 (Q): H 8.803 8.803 8.890 -0.087 RESID 90 (L): N 127.680 127.680 122.589 5.091 RESID 90 (L): HA 5.229 5.229 4.508 0.721 RESID 90 (L): CA 50.846 50.846 54.489 -3.643 RESID 90 (L): CB 39.965 39.965 43.148 -3.183 RESID 90 (L): H 8.518 8.518 8.769 -0.251 RESID 91 (S): N 121.513 121.513 120.973 0.540 RESID 91 (S): HA 4.639 4.639 4.794 -0.155 RESID 91 (S): CA 54.241 54.241 56.904 -2.663 RESID 91 (S): CB 63.274 63.274 65.847 -2.573 RESID 91 (S): H 8.979 8.979 8.755 0.224 RESID 92 (V): N 120.290 120.290 119.951 0.339 RESID 92 (V): HA 4.116 4.116 4.086 0.030 RESID 92 (V): CA 59.889 59.889 61.071 -1.182 RESID 92 (V): CB 30.225 30.225 35.416 -5.191 RESID 92 (V): H 8.277 8.277 8.234 0.043 RESID 93 (A): N 130.076 130.076 127.960 2.116 RESID 93 (A): HA 4.179 4.179 4.330 -0.151 RESID 93 (A): CA 50.193 50.193 52.979 -2.786 RESID 93 (A): CB 16.620 16.620 19.346 -2.726 RESID 93 (A): H 8.521 8.521 8.043 0.478 RESID 94 (T): N 113.705 113.705 116.422 -2.717 RESID 94 (T): HA 4.190 4.190 4.161 0.029 RESID 94 (T): CA 65.409 65.409 64.123 1.286 RESID 94 (T): CB 67.702 67.702 69.310 -1.608 RESID 94 (T): H 8.099 8.099 8.309 -0.210 N HA C CA CB H RESID 4 (S): 3.702 -0.339 ----- -2.064 -4.221 0.479 RESID 5 (G): 3.086 ----- ----- -2.991 ----- 0.158 RESID 6 (A): 0.336 -0.293 ----- -2.091 -2.206 0.066 RESID 7 (T): 0.662 -0.277 ----- -2.787 -3.063 0.385 RESID 8 (S): 0.409 -0.333 ----- -1.937 -4.123 -0.199 RESID 9 (V): 1.129 -0.493 ----- -2.152 -0.179 -0.192 RESID 10 (D): -1.372 -0.234 ----- -3.009 -3.159 -0.091 RESID 11 (Q): -0.992 -0.389 ----- -1.895 -4.010 -0.080 RESID 12 (R): 1.629 -0.434 ----- 3.544 -2.795 -0.444 RESID 13 (S): 4.620 -0.259 ----- -0.718 -3.676 0.637 RESID 14 (L): -6.011 -0.110 ----- -3.086 -1.954 -0.388 RESID 15 (I): 6.319 -0.640 ----- -1.224 -0.962 0.196 RESID 16 (N): 2.518 0.061 ----- ----- -2.046 -0.504 RESID 17 (S): 3.545 -0.212 ----- -2.929 -2.877 0.014 RESID 18 (N): 1.206 -0.213 ----- ----- -3.230 0.367 RESID 19 (V): -4.038 -0.538 ----- -1.315 -4.111 -0.121 RESID 20 (G): -3.679 ----- ----- -3.481 ----- 0.506 RESID 21 (F): -1.292 -0.393 ----- -3.145 -2.314 -0.484 RESID 22 (V): -2.628 -0.242 ----- -2.497 -2.382 0.397 RESID 23 (T): 1.367 0.226 ----- -4.002 -2.654 -0.195 RESID 24 (M): 3.382 0.165 ----- -3.513 -4.053 1.086 RESID 25 (I): -2.079 0.020 ----- -2.245 -1.001 -0.065 RESID 26 (L): 2.205 0.303 ----- -3.759 -4.063 -0.192 RESID 27 (Q): 4.130 -0.310 ----- ----- -4.138 0.689 RESID 28 (C): 5.489 0.034 ----- -3.015 -1.720 -0.029 RESID 29 (S): 4.340 -0.085 ----- -3.728 -2.370 -0.021 RESID 30 (I): 3.929 -0.090 ----- -1.702 -2.259 0.310 RESID 31 (E): -3.887 -1.060 ----- -0.875 -3.322 -0.509 RESID 32 (M): -0.683 0.231 ----- -1.510 0.139 0.349 RESID 33 (P): ----- 0.035 ----- -2.121 -1.968 ----- RESID 34 (N): -7.420 -0.176 ----- -1.936 -2.488 -0.736 RESID 35 (I): -0.361 -0.225 ----- -1.171 -1.985 0.084 RESID 36 (S): 3.036 0.051 ----- -2.243 -2.631 0.414 RESID 37 (Y): -0.578 -0.014 ----- -3.736 -1.782 -0.269 RESID 38 (A): -0.919 -0.110 ----- -2.953 -1.121 -0.699 RESID 39 (W): -3.556 -0.015 ----- -2.967 -1.520 -0.572 RESID 40 (K): -0.694 -0.168 ----- -2.167 -1.777 -0.424 RESID 41 (E): -0.345 -0.109 ----- -3.132 -3.162 -0.940 RESID 42 (L): -3.758 -0.272 ----- -1.841 -1.108 -0.408 RESID 43 (K): -0.728 -0.375 ----- -3.162 -2.092 -0.023 RESID 44 (E): 1.838 -0.222 ----- -1.995 -2.896 0.193 RESID 45 (Q): -2.188 -0.213 ----- 0.628 -1.743 0.102 RESID 46 (L): -5.031 0.130 ----- -3.033 -2.720 0.607 RESID 47 (G): 3.975 ----- ----- -2.520 ----- 0.341 RESID 48 (E): -3.745 -0.314 ----- -1.831 -2.130 -0.461 RESID 49 (E): -2.318 -0.259 ----- -0.773 -3.438 0.335 RESID 50 (I): -0.414 0.329 ----- -5.089 -2.481 0.094 RESID 51 (D): 2.936 -0.090 ----- -2.989 -2.514 -0.661 RESID 52 (S): -1.444 0.133 ----- -3.626 -2.143 0.079 RESID 53 (K): 1.447 0.152 ----- -3.735 -0.717 -0.241 RESID 54 (V): -2.521 0.199 ----- -3.070 -1.053 -0.389 RESID 55 (K): 0.034 0.029 ----- -2.356 -0.824 0.483 RESID 56 (G): -0.477 ----- ----- -1.063 ----- -0.100 RESID 57 (M): -4.104 0.689 ----- -2.211 -1.597 -0.264 RESID 58 (V): 4.840 -0.287 ----- -2.977 -0.930 -0.019 RESID 59 (F): -0.309 0.177 ----- -1.582 -1.986 0.057 RESID 60 (L): -4.702 0.008 ----- -3.225 -2.696 -0.248 RESID 61 (K): -0.551 -0.176 ----- -2.471 -2.841 -0.196 RESID 62 (G): 1.917 ----- ----- -1.715 ----- 0.552 RESID 63 (K): -7.575 ----- ----- ----- ----- 0.155 RESID 64 (L): ----- -0.438 ----- -1.784 -4.118 ----- RESID 65 (G): -0.310 ----- ----- -3.134 ----- -0.274 RESID 66 (V): -7.102 0.203 ----- -3.885 -2.951 0.561 RESID 67 (C): -1.701 0.113 ----- -2.839 -3.013 -0.142 RESID 68 (F): 0.406 -0.186 ----- -2.829 -3.384 0.250 RESID 69 (D): -0.846 0.287 ----- -4.107 -4.226 0.741 RESID 70 (V): -1.695 0.279 ----- -2.878 -3.169 0.476 RESID 71 (P): ----- 0.625 ----- -2.261 -2.205 ----- RESID 72 (T): -0.485 -0.272 ----- -2.833 -2.485 -0.430 RESID 73 (A): -0.971 -0.017 ----- -2.259 -1.782 0.015 RESID 74 (S): 0.831 -0.072 ----- -0.616 -2.204 0.502 RESID 75 (V): -1.761 -0.361 ----- -1.535 -2.262 -0.377 RESID 76 (T): -0.546 0.119 ----- -2.882 -2.636 -0.181 RESID 77 (E): 0.260 -0.068 ----- -2.835 -2.403 -0.012 RESID 78 (I): -1.174 -0.079 ----- -1.950 -2.261 0.220 RESID 79 (Q): -1.152 -0.125 ----- -1.902 -1.353 0.274 RESID 80 (E): -2.057 -0.089 ----- -3.069 -2.148 -0.124 RESID 81 (K): 1.754 -0.371 ----- -0.882 -1.210 -0.420 RESID 82 (W): -1.493 -0.496 ----- -1.594 -2.932 0.106 RESID 83 (H): 8.080 -0.026 ----- -3.062 -5.634 1.680 RESID 84 (D): 3.276 0.384 ----- -1.661 -1.862 0.362 RESID 85 (S): 0.044 0.185 ----- -3.050 -0.905 1.207 RESID 86 (R): -3.386 -0.173 ----- -3.265 -3.211 -0.094 RESID 87 (R): -0.502 -0.217 ----- -1.235 -2.309 -0.585 RESID 88 (W): -2.524 0.451 ----- -4.105 -0.820 -0.163 RESID 89 (Q): -0.757 0.358 ----- -2.179 -2.654 -0.087 RESID 90 (L): 5.091 0.721 ----- -3.643 -3.183 -0.251 RESID 91 (S): 0.540 -0.155 ----- -2.663 -2.573 0.224 RESID 92 (V): 0.339 0.030 ----- -1.182 -5.191 0.043 RESID 93 (A): 2.116 -0.151 ----- -2.786 -2.726 0.478 RESID 94 (T): -2.717 0.029 ----- 1.286 -1.608 -0.210 DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 89 Average Difference: 0.130 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 85 Average Difference: 0.079 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.653 ppm Count: 88 Average Difference: 2.361 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 2.666 ppm Count: 85 Average Difference: 2.426 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 89 Average Difference: -0.033 +/- 0.439 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 122.705 0.917 RESID 3 (I): HA 4.115 4.115 4.356 -0.241 RESID 3 (I): CA 58.302 58.302 61.234 -2.932 RESID 3 (I): CB 36.212 36.212 39.551 -3.339 RESID 3 (I): H 8.271 8.271 7.847 0.424 RESID 4 (S): N 120.605 120.605 120.548 0.057 RESID 4 (S): HA 4.368 4.368 4.896 -0.528 RESID 4 (S): CA 55.796 55.796 58.217 -2.421 RESID 4 (S): CB 60.945 60.945 64.548 -3.603 RESID 4 (S): H 8.425 8.425 8.953 -0.528 RESID 5 (G): N 111.455 111.455 110.195 1.260 RESID 5 (G): CA 42.781 42.781 45.523 -2.742 RESID 5 (G): H 8.406 8.406 7.726 0.680 RESID 6 (A): N 123.660 123.660 124.378 -0.718 RESID 6 (A): HA 4.319 4.319 4.470 -0.151 RESID 6 (A): CA 49.894 49.894 52.469 -2.575 RESID 6 (A): CB 16.928 16.928 19.974 -3.046 RESID 6 (A): H 8.103 8.103 8.154 -0.051 RESID 7 (T): N 113.014 113.014 115.315 -2.301 RESID 7 (T): HA 4.309 4.309 4.677 -0.368 RESID 7 (T): CA 58.886 58.886 62.211 -3.325 RESID 7 (T): CB 67.461 67.461 68.402 -0.941 RESID 7 (T): H 8.108 8.108 7.949 0.159 RESID 8 (S): N 118.032 118.032 121.220 -3.188 RESID 8 (S): HA 4.434 4.434 4.764 -0.330 RESID 8 (S): CA 55.537 55.537 57.508 -1.971 RESID 8 (S): CB 61.305 61.305 65.239 -3.934 RESID 8 (S): H 8.222 8.222 8.371 -0.149 RESID 9 (V): N 121.129 121.129 116.460 4.669 RESID 9 (V): HA 4.022 4.022 4.371 -0.349 RESID 9 (V): CA 60.014 60.014 61.494 -1.480 RESID 9 (V): CB 30.139 30.139 32.495 -2.356 RESID 9 (V): H 8.098 8.098 8.113 -0.015 RESID 10 (D): N 123.102 123.102 121.164 1.938 RESID 10 (D): HA 4.503 4.503 4.737 -0.234 RESID 10 (D): CA 51.635 51.635 54.258 -2.623 RESID 10 (D): CB 38.671 38.671 41.655 -2.984 RESID 10 (D): H 8.242 8.242 7.761 0.481 RESID 11 (Q): N 121.449 121.449 122.691 -1.242 RESID 11 (Q): HA 4.165 4.165 4.531 -0.366 RESID 11 (Q): CA 53.773 53.773 55.657 -1.884 RESID 11 (Q): CB 26.558 26.558 29.639 -3.081 RESID 11 (Q): H 8.247 8.247 8.418 -0.171 RESID 12 (R): N 121.029 121.029 124.657 -3.628 RESID 12 (R): HA 4.227 4.227 4.401 -0.174 RESID 12 (R): CA 59.634 59.634 56.648 2.986 RESID 12 (R): CB 28.284 28.284 31.026 -2.742 RESID 12 (R): H 8.215 8.215 8.935 -0.720 RESID 13 (S): N 121.168 121.168 113.206 7.962 RESID 13 (S): HA 4.327 4.327 4.601 -0.274 RESID 13 (S): CA 56.317 56.317 57.512 -1.195 RESID 13 (S): CB 61.153 61.153 65.697 -4.544 RESID 13 (S): H 8.483 8.483 7.606 0.877 RESID 14 (L): N 115.731 115.731 121.641 -5.910 RESID 14 (L): HA 4.247 4.247 4.361 -0.114 RESID 14 (L): CA 52.873 52.873 56.037 -3.164 RESID 14 (L): CB 39.689 39.689 41.859 -2.170 RESID 14 (L): H 8.124 8.124 8.393 -0.269 RESID 15 (I): N 119.991 119.991 115.878 4.113 RESID 15 (I): HA 3.997 3.997 4.275 -0.278 RESID 15 (I): CA 58.840 58.840 60.289 -1.449 RESID 15 (I): CB 36.205 36.205 36.639 -0.433 RESID 15 (I): H 7.859 7.859 7.609 0.250 RESID 16 (N): N 120.780 120.780 121.170 -0.390 RESID 16 (N): HA 4.713 4.713 4.810 -0.097 RESID 16 (N): CB 36.453 36.453 40.189 -3.736 RESID 16 (N): H 8.014 8.014 8.344 -0.330 RESID 17 (S): N 115.640 115.640 111.040 4.600 RESID 17 (S): HA 4.300 4.300 4.521 -0.221 RESID 17 (S): CA 56.001 56.001 58.230 -2.229 RESID 17 (S): CB 60.894 60.894 64.210 -3.316 RESID 17 (S): H 8.121 8.121 8.214 -0.093 RESID 18 (N): N 121.876 121.876 120.713 1.163 RESID 18 (N): HA 4.731 4.731 4.636 0.095 RESID 18 (N): CB 36.293 36.293 38.911 -2.618 RESID 18 (N): H 8.376 8.376 8.170 0.206 RESID 19 (V): N 120.480 120.480 118.126 2.354 RESID 19 (V): HA 4.029 4.029 4.204 -0.175 RESID 19 (V): CA 60.348 60.348 61.674 -1.326 RESID 19 (V): CB 29.903 29.903 33.122 -3.219 RESID 19 (V): H 8.022 8.022 7.713 0.309 RESID 20 (G): N 112.265 112.265 116.320 -4.055 RESID 20 (G): CA 42.698 42.698 45.597 -2.899 RESID 20 (G): H 8.567 8.567 8.367 0.200 RESID 21 (F): N 119.701 119.701 119.441 0.260 RESID 21 (F): HA 5.133 5.133 5.405 -0.272 RESID 21 (F): CA 54.358 54.358 57.364 -3.006 RESID 21 (F): CB 40.894 40.894 43.482 -2.588 RESID 21 (F): H 7.917 7.917 8.152 -0.235 RESID 22 (V): N 120.733 120.733 118.463 2.270 RESID 22 (V): HA 4.261 4.261 4.468 -0.207 RESID 22 (V): CA 57.972 57.972 60.465 -2.493 RESID 22 (V): CB 33.078 33.078 35.371 -2.293 RESID 22 (V): H 9.221 9.221 9.083 0.138 RESID 23 (T): N 123.388 123.388 122.197 1.191 RESID 23 (T): HA 4.967 4.967 4.600 0.367 RESID 23 (T): CA 59.731 59.731 63.849 -4.117 RESID 23 (T): CB 66.715 66.715 69.351 -2.636 RESID 23 (T): H 8.403 8.403 8.615 -0.212 RESID 24 (M): N 125.957 125.957 122.419 3.538 RESID 24 (M): HA 4.702 4.702 4.663 0.039 RESID 24 (M): CA 51.056 51.056 53.905 -2.849 RESID 24 (M): CB 32.115 32.115 36.059 -3.944 RESID 24 (M): H 9.289 9.289 8.641 0.648 RESID 25 (I): N 117.652 117.652 119.804 -2.152 RESID 25 (I): HA 4.399 4.399 4.266 0.133 RESID 25 (I): CA 56.759 56.759 59.539 -2.780 RESID 25 (I): CB 37.870 37.870 37.681 0.189 RESID 25 (I): H 8.572 8.572 8.274 0.298 RESID 26 (L): N 130.281 130.281 128.718 1.563 RESID 26 (L): HA 5.214 5.214 4.942 0.272 RESID 26 (L): CA 50.111 50.111 53.665 -3.554 RESID 26 (L): CB 41.363 41.363 43.421 -2.058 RESID 26 (L): H 8.901 8.901 8.831 0.070 RESID 27 (Q): N 125.400 125.400 124.166 1.234 RESID 27 (Q): HA 4.773 4.773 4.958 -0.185 RESID 27 (Q): CB 29.511 29.511 32.182 -2.671 RESID 27 (Q): H 9.330 9.330 8.188 1.142 RESID 28 (C): N 124.065 124.065 119.619 4.446 RESID 28 (C): HA 5.123 5.123 5.054 0.069 RESID 28 (C): CA 53.035 53.035 54.999 -1.964 RESID 28 (C): CB 29.179 29.179 29.820 -0.641 RESID 28 (C): H 8.585 8.585 8.705 -0.120 RESID 29 (S): N 121.076 121.076 116.849 4.227 RESID 29 (S): HA 4.160 4.160 4.557 -0.397 RESID 29 (S): CA 57.073 57.073 57.809 -0.736 RESID 29 (S): CB 60.725 60.725 62.827 -2.102 RESID 29 (S): H 8.519 8.519 8.068 0.451 RESID 30 (I): N 117.987 117.987 115.727 2.260 RESID 30 (I): HA 4.308 4.308 4.364 -0.056 RESID 30 (I): CA 56.581 56.581 58.877 -2.296 RESID 30 (I): CB 39.391 39.391 41.654 -2.263 RESID 30 (I): H 7.343 7.343 6.897 0.446 RESID 31 (E): N 119.585 119.585 125.688 -6.103 RESID 31 (E): HA 3.678 3.678 4.263 -0.585 RESID 31 (E): CA 54.224 54.224 56.927 -2.703 RESID 31 (E): CB 27.361 27.361 30.014 -2.653 RESID 31 (E): H 7.901 7.901 8.464 -0.563 RESID 32 (M): N 126.504 126.504 127.446 -0.942 RESID 32 (M): HA 4.297 4.297 4.794 -0.497 RESID 32 (M): CA 50.919 50.919 53.272 -2.353 RESID 32 (M): CB 32.696 32.696 32.240 0.456 RESID 32 (M): H 8.406 8.406 8.840 -0.434 RESID 33 (P): HA 4.191 4.191 4.325 -0.134 RESID 33 (P): CA 61.767 61.767 64.150 -2.383 RESID 33 (P): CB 30.026 30.026 32.125 -2.099 RESID 34 (N): N 107.313 107.313 115.008 -7.695 RESID 34 (N): HA 4.816 4.816 5.045 -0.229 RESID 34 (N): CA 49.972 49.972 51.724 -1.752 RESID 34 (N): CB 38.137 38.137 41.085 -2.948 RESID 34 (N): H 7.077 7.077 8.151 -1.074 RESID 35 (I): N 122.015 122.015 124.208 -2.193 RESID 35 (I): HA 3.943 3.943 3.869 0.074 RESID 35 (I): CA 61.775 61.775 63.646 -1.871 RESID 35 (I): CB 36.390 36.390 38.427 -2.037 RESID 35 (I): H 9.109 9.109 9.271 -0.162 RESID 36 (S): N 119.851 119.851 116.277 3.574 RESID 36 (S): HA 4.366 4.366 4.426 -0.060 RESID 36 (S): CA 59.274 59.274 61.369 -2.095 RESID 36 (S): CB 59.818 59.818 62.464 -2.646 RESID 36 (S): H 8.936 8.936 8.375 0.561 RESID 37 (Y): N 122.338 122.338 120.770 1.568 RESID 37 (Y): HA 4.203 4.203 4.226 -0.023 RESID 37 (Y): CA 59.185 59.185 62.347 -3.162 RESID 37 (Y): CB 36.393 36.393 38.306 -1.913 RESID 37 (Y): H 7.808 7.808 8.325 -0.517 RESID 38 (A): N 120.761 120.761 121.274 -0.513 RESID 38 (A): HA 3.871 3.871 3.899 -0.028 RESID 38 (A): CA 51.797 51.797 54.319 -2.522 RESID 38 (A): CB 16.656 16.656 17.812 -1.157 RESID 38 (A): H 7.364 7.364 7.813 -0.449 RESID 39 (W): N 115.813 115.813 119.466 -3.653 RESID 39 (W): HA 4.076 4.076 4.049 0.027 RESID 39 (W): CA 57.730 57.730 60.907 -3.177 RESID 39 (W): CB 27.712 27.712 29.258 -1.546 RESID 39 (W): H 7.134 7.134 7.745 -0.611 RESID 40 (K): N 117.209 117.209 118.052 -0.843 RESID 40 (K): HA 3.849 3.849 3.911 -0.062 RESID 40 (K): CA 56.984 56.984 60.007 -3.023 RESID 40 (K): CB 29.989 29.989 32.219 -2.230 RESID 40 (K): H 8.091 8.091 8.312 -0.221 RESID 41 (E): N 119.521 119.521 120.082 -0.561 RESID 41 (E): HA 3.954 3.954 3.976 -0.022 RESID 41 (E): CA 55.902 55.902 59.242 -3.340 RESID 41 (E): CB 25.922 25.922 29.039 -3.117 RESID 41 (E): H 6.674 6.674 7.508 -0.834 RESID 42 (L): N 117.269 117.269 119.804 -2.535 RESID 42 (L): HA 3.887 3.887 4.000 -0.113 RESID 42 (L): CA 55.840 55.840 58.492 -2.652 RESID 42 (L): CB 39.838 39.838 41.708 -1.870 RESID 42 (L): H 7.866 7.866 8.376 -0.510 RESID 43 (K): N 117.633 117.633 119.553 -1.920 RESID 43 (K): HA 3.969 3.969 4.168 -0.199 RESID 43 (K): CA 56.007 56.007 59.671 -3.664 RESID 43 (K): CB 30.092 30.092 32.223 -2.131 RESID 43 (K): H 8.458 8.458 8.501 -0.043 RESID 44 (E): N 120.906 120.906 118.165 2.741 RESID 44 (E): HA 3.843 3.843 4.067 -0.224 RESID 44 (E): CA 56.955 56.955 58.816 -1.861 RESID 44 (E): CB 26.855 26.855 29.438 -2.583 RESID 44 (E): H 8.013 8.013 7.697 0.316 RESID 45 (Q): N 113.584 113.584 117.000 -3.416 RESID 45 (Q): HA 4.138 4.138 4.135 0.003 RESID 45 (Q): CA 58.177 58.177 57.726 0.451 RESID 45 (Q): CB 27.536 27.536 29.668 -2.132 RESID 45 (Q): H 7.665 7.665 7.610 0.055 RESID 46 (L): N 114.594 114.594 116.881 -2.287 RESID 46 (L): HA 4.470 4.470 4.382 0.088 RESID 46 (L): CA 51.929 51.929 55.290 -3.361 RESID 46 (L): CB 39.636 39.636 42.660 -3.025 RESID 46 (L): H 8.652 8.652 8.225 0.427 RESID 47 (G): N 110.084 110.084 106.137 3.947 RESID 47 (G): CA 41.839 41.839 44.555 -2.716 RESID 47 (G): H 7.642 7.642 7.540 0.102 RESID 48 (E): N 118.535 118.535 122.962 -4.427 RESID 48 (E): HA 3.712 3.712 3.902 -0.190 RESID 48 (E): CA 56.422 56.422 59.063 -2.641 RESID 48 (E): CB 27.465 27.465 29.669 -2.204 RESID 48 (E): H 8.348 8.348 8.807 -0.459 RESID 49 (E): N 114.460 114.460 118.256 -3.796 RESID 49 (E): HA 4.373 4.373 4.187 0.186 RESID 49 (E): CA 54.413 54.413 56.966 -2.553 RESID 49 (E): CB 25.961 25.961 28.646 -2.685 RESID 49 (E): H 8.498 8.498 8.344 0.154 RESID 50 (I): N 121.524 121.524 122.075 -0.551 RESID 50 (I): HA 4.102 4.102 3.737 0.365 RESID 50 (I): CA 57.703 57.703 63.484 -5.781 RESID 50 (I): CB 35.737 35.737 37.984 -2.247 RESID 50 (I): H 7.617 7.617 7.542 0.075 RESID 51 (D): N 119.881 119.881 119.819 0.062 RESID 51 (D): HA 4.300 4.300 4.270 0.030 RESID 51 (D): CA 53.532 53.532 57.268 -3.736 RESID 51 (D): CB 37.198 37.198 38.740 -1.542 RESID 51 (D): H 7.926 7.926 8.061 -0.135 RESID 52 (S): N 113.164 113.164 114.876 -1.712 RESID 52 (S): HA 4.403 4.403 4.200 0.203 RESID 52 (S): CA 56.968 56.968 60.256 -3.288 RESID 52 (S): CB 61.183 61.183 63.228 -2.045 RESID 52 (S): H 7.888 7.888 7.904 -0.016 RESID 53 (K): N 120.411 120.411 118.322 2.089 RESID 53 (K): HA 4.454 4.454 4.486 -0.032 RESID 53 (K): CA 53.813 53.813 55.612 -1.799 RESID 53 (K): CB 32.359 32.359 32.748 -0.389 RESID 53 (K): H 7.714 7.714 7.928 -0.214 RESID 54 (V): N 116.701 116.701 118.822 -2.121 RESID 54 (V): HA 4.467 4.467 4.114 0.353 RESID 54 (V): CA 59.565 59.565 61.150 -1.585 RESID 54 (V): CB 30.833 30.833 32.514 -1.681 RESID 54 (V): H 7.041 7.041 7.534 -0.493 RESID 55 (K): N 125.891 125.891 124.680 1.211 RESID 55 (K): HA 4.748 4.748 4.384 0.364 RESID 55 (K): CA 51.602 51.602 54.973 -3.371 RESID 55 (K): CB 33.288 33.288 33.383 -0.095 RESID 55 (K): H 9.138 9.138 8.044 1.094 RESID 56 (G): N 109.312 109.312 108.889 0.423 RESID 56 (G): CA 44.716 44.716 44.726 -0.010 RESID 56 (G): H 8.489 8.489 8.539 -0.050 RESID 57 (M): N 118.391 118.391 125.833 -7.442 RESID 57 (M): HA 4.930 4.930 4.430 0.500 RESID 57 (M): CA 53.906 53.906 56.868 -2.962 RESID 57 (M): CB 30.841 30.841 33.648 -2.807 RESID 57 (M): H 8.039 8.039 7.976 0.063 RESID 58 (V): N 124.257 124.257 119.273 4.984 RESID 58 (V): HA 4.449 4.449 4.682 -0.233 RESID 58 (V): CA 57.050 57.050 60.375 -3.325 RESID 58 (V): CB 33.856 33.856 35.240 -1.384 RESID 58 (V): H 8.780 8.780 8.866 -0.086 RESID 59 (F): N 120.512 120.512 122.137 -1.625 RESID 59 (F): HA 4.975 4.975 4.584 0.391 RESID 59 (F): CA 56.564 56.564 59.366 -2.802 RESID 59 (F): CB 37.690 37.690 39.933 -2.243 RESID 59 (F): H 8.432 8.432 8.595 -0.163 RESID 60 (L): N 120.934 120.934 121.593 -0.659 RESID 60 (L): HA 4.376 4.376 4.804 -0.428 RESID 60 (L): CA 51.227 51.227 53.336 -2.109 RESID 60 (L): CB 40.525 40.525 44.692 -4.167 RESID 60 (L): H 8.291 8.291 8.689 -0.398 RESID 61 (K): N 122.117 122.117 120.625 1.492 RESID 61 (K): HA 3.981 3.981 4.126 -0.145 RESID 61 (K): CA 55.543 55.543 57.688 -2.145 RESID 61 (K): CB 29.642 29.642 32.940 -3.297 RESID 61 (K): H 8.371 8.371 8.417 -0.046 RESID 62 (G): N 114.590 114.590 114.886 -0.296 RESID 62 (G): CA 42.972 42.972 44.812 -1.840 RESID 62 (G): H 8.870 8.870 8.736 0.134 RESID 63 (K): N 111.406 111.406 116.391 -4.985 RESID 63 (K): H 8.129 8.129 7.945 0.184 RESID 64 (L): HA 4.466 4.466 4.891 -0.425 RESID 64 (L): CA 52.271 52.271 54.480 -2.209 RESID 64 (L): CB 38.456 38.456 42.232 -3.776 RESID 65 (G): N 105.164 105.164 106.544 -1.380 RESID 65 (G): CA 42.592 42.592 45.538 -2.946 RESID 65 (G): H 7.375 7.375 7.442 -0.067 RESID 66 (V): N 111.490 111.490 118.061 -6.571 RESID 66 (V): HA 5.391 5.391 4.696 0.695 RESID 66 (V): CA 56.267 56.267 59.916 -3.650 RESID 66 (V): CB 34.051 34.051 36.331 -2.280 RESID 66 (V): H 9.127 9.127 8.602 0.525 RESID 67 (C): N 116.847 116.847 118.348 -1.501 RESID 67 (C): HA 5.494 5.494 5.230 0.264 RESID 67 (C): CA 52.870 52.870 55.453 -2.583 RESID 67 (C): CB 28.485 28.485 31.192 -2.708 RESID 67 (C): H 8.914 8.914 8.796 0.118 RESID 68 (F): N 116.013 116.013 114.974 1.039 RESID 68 (F): HA 4.640 4.640 4.910 -0.270 RESID 68 (F): CA 53.636 53.636 56.115 -2.479 RESID 68 (F): CB 36.964 36.964 41.051 -4.087 RESID 68 (F): H 8.118 8.118 7.671 0.447 RESID 69 (D): N 119.562 119.562 121.574 -2.012 RESID 69 (D): HA 5.737 5.737 5.307 0.430 RESID 69 (D): CA 50.163 50.163 54.706 -4.543 RESID 69 (D): CB 40.589 40.589 42.877 -2.288 RESID 69 (D): H 8.999 8.999 8.841 0.158 RESID 70 (V): N 114.283 114.283 116.097 -1.814 RESID 70 (V): HA 5.334 5.334 4.941 0.393 RESID 70 (V): CA 54.964 54.964 58.176 -3.212 RESID 70 (V): CB 31.536 31.536 34.209 -2.673 RESID 70 (V): H 8.913 8.913 8.625 0.288 RESID 71 (P): HA 4.227 4.227 3.771 0.456 RESID 71 (P): CA 59.838 59.838 62.273 -2.435 RESID 71 (P): CB 29.473 29.473 31.399 -1.926 RESID 72 (T): N 121.039 121.039 120.881 0.158 RESID 72 (T): HA 3.597 3.597 3.760 -0.163 RESID 72 (T): CA 63.671 63.671 67.108 -3.437 RESID 72 (T): CB 65.826 65.826 68.346 -2.520 RESID 72 (T): H 8.235 8.235 8.257 -0.022 RESID 73 (A): N 120.196 120.196 120.784 -0.588 RESID 73 (A): HA 4.143 4.143 4.067 0.076 RESID 73 (A): CA 51.471 51.471 54.082 -2.611 RESID 73 (A): CB 16.095 16.095 18.266 -2.171 RESID 73 (A): H 8.466 8.466 8.448 0.018 RESID 74 (S): N 112.214 112.214 112.208 0.006 RESID 74 (S): HA 4.552 4.552 4.607 -0.055 RESID 74 (S): CA 57.492 57.492 58.750 -1.258 RESID 74 (S): CB 62.101 62.101 64.090 -1.988 RESID 74 (S): H 8.019 8.019 7.730 0.289 RESID 75 (V): N 121.652 121.652 123.505 -1.853 RESID 75 (V): HA 3.255 3.255 3.591 -0.336 RESID 75 (V): CA 65.007 65.007 66.884 -1.877 RESID 75 (V): CB 29.350 29.350 31.745 -2.395 RESID 75 (V): H 7.222 7.222 7.933 -0.711 RESID 76 (T): N 113.812 113.812 113.049 0.763 RESID 76 (T): HA 3.963 3.963 4.022 -0.059 RESID 76 (T): CA 63.804 63.804 66.466 -2.662 RESID 76 (T): CB 65.567 65.567 68.259 -2.692 RESID 76 (T): H 8.107 8.107 7.804 0.303 RESID 77 (E): N 121.634 121.634 121.539 0.095 RESID 77 (E): HA 4.033 4.033 4.040 -0.007 RESID 77 (E): CA 56.356 56.356 59.245 -2.889 RESID 77 (E): CB 27.032 27.032 28.878 -1.846 RESID 77 (E): H 7.737 7.737 7.523 0.214 RESID 78 (I): N 119.383 119.383 119.287 0.096 RESID 78 (I): HA 3.611 3.611 3.802 -0.191 RESID 78 (I): CA 63.089 63.089 64.443 -1.354 RESID 78 (I): CB 35.616 35.616 37.647 -2.031 RESID 78 (I): H 7.694 7.694 7.808 -0.114 RESID 79 (Q): N 116.015 116.015 116.132 -0.117 RESID 79 (Q): HA 3.928 3.928 4.151 -0.223 RESID 79 (Q): CA 56.668 56.668 58.122 -1.454 RESID 79 (Q): CB 26.407 26.407 29.048 -2.641 RESID 79 (Q): H 8.319 8.319 7.531 0.788 RESID 80 (E): N 116.824 116.824 119.466 -2.642 RESID 80 (E): HA 4.067 4.067 4.264 -0.197 RESID 80 (E): CA 55.591 55.591 58.812 -3.221 RESID 80 (E): CB 27.429 27.429 30.253 -2.824 RESID 80 (E): H 7.884 7.884 7.824 0.060 RESID 81 (K): N 118.113 118.113 115.667 2.446 RESID 81 (K): HA 4.194 4.194 4.338 -0.144 RESID 81 (K): CA 54.843 54.843 56.380 -1.537 RESID 81 (K): CB 32.776 32.776 32.087 0.688 RESID 81 (K): H 7.396 7.396 8.265 -0.869 RESID 82 (W): N 119.572 119.572 121.710 -2.138 RESID 82 (W): HA 4.112 4.112 4.611 -0.499 RESID 82 (W): CA 55.919 55.919 56.826 -0.907 RESID 82 (W): CB 27.453 27.453 31.654 -4.201 RESID 82 (W): H 7.966 7.966 7.197 0.769 RESID 83 (H): N 126.139 126.139 121.963 4.176 RESID 83 (H): HA 4.664 4.664 4.788 -0.124 RESID 83 (H): CA 51.655 51.655 54.305 -2.650 RESID 83 (H): CB 28.017 28.017 31.074 -3.057 RESID 83 (H): H 8.566 8.566 8.098 0.468 RESID 84 (D): N 125.751 125.751 123.566 2.185 RESID 84 (D): HA 4.999 4.999 4.755 0.244 RESID 84 (D): CA 52.619 52.619 55.984 -3.365 RESID 84 (D): CB 39.741 39.741 41.657 -1.916 RESID 84 (D): H 8.913 8.913 8.539 0.374 RESID 85 (S): N 116.332 116.332 117.136 -0.804 RESID 85 (S): HA 4.924 4.924 4.830 0.094 RESID 85 (S): CA 53.657 53.657 56.802 -3.145 RESID 85 (S): CB 64.982 64.982 65.262 -0.280 RESID 85 (S): H 9.621 9.621 8.534 1.087 RESID 86 (R): N 118.680 118.680 124.271 -5.591 RESID 86 (R): HA 4.058 4.058 4.360 -0.302 RESID 86 (R): CA 55.847 55.847 58.268 -2.421 RESID 86 (R): CB 27.132 27.132 30.093 -2.961 RESID 86 (R): H 8.695 8.695 8.851 -0.156 RESID 87 (R): N 117.323 117.323 116.721 0.602 RESID 87 (R): HA 4.276 4.276 4.546 -0.270 RESID 87 (R): CA 53.989 53.989 56.131 -2.142 RESID 87 (R): CB 29.582 29.582 32.115 -2.533 RESID 87 (R): H 7.710 7.710 8.055 -0.345 RESID 88 (W): N 115.976 115.976 119.249 -3.273 RESID 88 (W): HA 5.877 5.877 5.454 0.423 RESID 88 (W): CA 52.411 52.411 56.815 -4.404 RESID 88 (W): CB 32.110 32.110 32.933 -0.823 RESID 88 (W): H 7.374 7.374 7.936 -0.561 RESID 89 (Q): N 118.426 118.426 118.775 -0.349 RESID 89 (Q): HA 5.527 5.527 5.600 -0.073 RESID 89 (Q): CA 52.665 52.665 54.821 -2.156 RESID 89 (Q): CB 29.926 29.926 33.034 -3.108 RESID 89 (Q): H 8.803 8.803 8.537 0.266 RESID 90 (L): N 127.680 127.680 122.217 5.463 RESID 90 (L): HA 5.229 5.229 4.906 0.323 RESID 90 (L): CA 50.846 50.846 53.758 -2.912 RESID 90 (L): CB 39.965 39.965 44.205 -4.240 RESID 90 (L): H 8.518 8.518 8.856 -0.338 RESID 91 (S): N 121.513 121.513 114.150 7.363 RESID 91 (S): HA 4.639 4.639 4.578 0.061 RESID 91 (S): CA 54.241 54.241 57.621 -3.380 RESID 91 (S): CB 63.274 63.274 64.039 -0.765 RESID 91 (S): H 8.979 8.979 8.268 0.711 RESID 92 (V): N 120.290 120.290 119.304 0.986 RESID 92 (V): HA 4.116 4.116 4.284 -0.168 RESID 92 (V): CA 59.889 59.889 60.510 -0.621 RESID 92 (V): CB 30.225 30.225 35.359 -5.134 RESID 92 (V): H 8.277 8.277 8.250 0.027 RESID 93 (A): N 130.076 130.076 127.703 2.373 RESID 93 (A): HA 4.179 4.179 4.553 -0.374 RESID 93 (A): CA 50.193 50.193 52.887 -2.694 RESID 93 (A): CB 16.620 16.620 19.519 -2.899 RESID 93 (A): H 8.521 8.521 8.229 0.292 RESID 94 (T): N 113.705 113.705 111.960 1.745 RESID 94 (T): HA 4.190 4.190 4.487 -0.297 RESID 94 (T): CA 65.409 65.409 62.758 2.651 RESID 94 (T): CB 67.702 67.702 69.751 -2.050 RESID 94 (T): H 8.099 8.099 8.450 -0.351 N HA C CA CB H RESID 4 (S): 0.057 -0.528 ----- -2.421 -3.603 -0.528 RESID 5 (G): 1.260 ----- ----- -2.742 ----- 0.680 RESID 6 (A): -0.718 -0.151 ----- -2.575 -3.046 -0.051 RESID 7 (T): -2.301 -0.368 ----- -3.325 -0.941 0.159 RESID 8 (S): -3.188 -0.330 ----- -1.971 -3.934 -0.149 RESID 9 (V): 4.669 -0.349 ----- -1.480 -2.356 -0.015 RESID 10 (D): 1.938 -0.234 ----- -2.623 -2.984 0.481 RESID 11 (Q): -1.242 -0.366 ----- -1.884 -3.081 -0.171 RESID 12 (R): -3.628 -0.174 ----- 2.986 -2.742 -0.720 RESID 13 (S): 7.962 -0.274 ----- -1.195 -4.544 0.877 RESID 14 (L): -5.910 -0.114 ----- -3.164 -2.170 -0.269 RESID 15 (I): 4.113 -0.278 ----- -1.449 -0.433 0.250 RESID 16 (N): -0.390 -0.097 ----- ----- -3.736 -0.330 RESID 17 (S): 4.600 -0.221 ----- -2.229 -3.316 -0.093 RESID 18 (N): 1.163 0.095 ----- ----- -2.618 0.206 RESID 19 (V): 2.354 -0.175 ----- -1.326 -3.219 0.309 RESID 20 (G): -4.055 ----- ----- -2.899 ----- 0.200 RESID 21 (F): 0.260 -0.272 ----- -3.006 -2.588 -0.235 RESID 22 (V): 2.270 -0.207 ----- -2.493 -2.293 0.138 RESID 23 (T): 1.191 0.367 ----- -4.117 -2.636 -0.212 RESID 24 (M): 3.538 0.039 ----- -2.849 -3.944 0.648 RESID 25 (I): -2.152 0.133 ----- -2.780 0.189 0.298 RESID 26 (L): 1.563 0.272 ----- -3.554 -2.058 0.070 RESID 27 (Q): 1.234 -0.185 ----- ----- -2.671 1.142 RESID 28 (C): 4.446 0.069 ----- -1.964 -0.641 -0.120 RESID 29 (S): 4.227 -0.397 ----- -0.736 -2.102 0.451 RESID 30 (I): 2.260 -0.056 ----- -2.296 -2.263 0.446 RESID 31 (E): -6.103 -0.585 ----- -2.703 -2.653 -0.563 RESID 32 (M): -0.942 -0.497 ----- -2.353 0.456 -0.434 RESID 33 (P): ----- -0.134 ----- -2.383 -2.099 ----- RESID 34 (N): -7.695 -0.229 ----- -1.752 -2.948 -1.074 RESID 35 (I): -2.193 0.074 ----- -1.871 -2.037 -0.162 RESID 36 (S): 3.574 -0.060 ----- -2.095 -2.646 0.561 RESID 37 (Y): 1.568 -0.023 ----- -3.162 -1.913 -0.517 RESID 38 (A): -0.513 -0.028 ----- -2.522 -1.157 -0.449 RESID 39 (W): -3.653 0.027 ----- -3.177 -1.546 -0.611 RESID 40 (K): -0.843 -0.062 ----- -3.023 -2.230 -0.221 RESID 41 (E): -0.561 -0.022 ----- -3.340 -3.117 -0.834 RESID 42 (L): -2.535 -0.113 ----- -2.652 -1.870 -0.510 RESID 43 (K): -1.920 -0.199 ----- -3.664 -2.131 -0.043 RESID 44 (E): 2.741 -0.224 ----- -1.861 -2.583 0.316 RESID 45 (Q): -3.416 0.003 ----- 0.451 -2.132 0.055 RESID 46 (L): -2.287 0.088 ----- -3.361 -3.025 0.427 RESID 47 (G): 3.947 ----- ----- -2.716 ----- 0.102 RESID 48 (E): -4.427 -0.190 ----- -2.641 -2.204 -0.459 RESID 49 (E): -3.796 0.186 ----- -2.553 -2.685 0.154 RESID 50 (I): -0.551 0.365 ----- -5.781 -2.247 0.075 RESID 51 (D): 0.062 0.030 ----- -3.736 -1.542 -0.135 RESID 52 (S): -1.712 0.203 ----- -3.288 -2.045 -0.016 RESID 53 (K): 2.089 -0.032 ----- -1.799 -0.389 -0.214 RESID 54 (V): -2.121 0.353 ----- -1.585 -1.681 -0.493 RESID 55 (K): 1.211 0.364 ----- -3.371 -0.095 1.094 RESID 56 (G): 0.423 ----- ----- -0.010 ----- -0.050 RESID 57 (M): -7.442 0.500 ----- -2.962 -2.807 0.063 RESID 58 (V): 4.984 -0.233 ----- -3.325 -1.384 -0.086 RESID 59 (F): -1.625 0.391 ----- -2.802 -2.243 -0.163 RESID 60 (L): -0.659 -0.428 ----- -2.109 -4.167 -0.398 RESID 61 (K): 1.492 -0.145 ----- -2.145 -3.297 -0.046 RESID 62 (G): -0.296 ----- ----- -1.840 ----- 0.134 RESID 63 (K): -4.985 ----- ----- ----- ----- 0.184 RESID 64 (L): ----- -0.425 ----- -2.209 -3.776 ----- RESID 65 (G): -1.380 ----- ----- -2.946 ----- -0.067 RESID 66 (V): -6.571 0.695 ----- -3.650 -2.280 0.525 RESID 67 (C): -1.501 0.264 ----- -2.583 -2.708 0.118 RESID 68 (F): 1.039 -0.270 ----- -2.479 -4.087 0.447 RESID 69 (D): -2.012 0.430 ----- -4.543 -2.288 0.158 RESID 70 (V): -1.814 0.393 ----- -3.212 -2.673 0.288 RESID 71 (P): ----- 0.456 ----- -2.435 -1.926 ----- RESID 72 (T): 0.158 -0.163 ----- -3.437 -2.520 -0.022 RESID 73 (A): -0.588 0.076 ----- -2.611 -2.171 0.018 RESID 74 (S): 0.006 -0.055 ----- -1.258 -1.988 0.289 RESID 75 (V): -1.853 -0.336 ----- -1.877 -2.395 -0.711 RESID 76 (T): 0.763 -0.059 ----- -2.662 -2.692 0.303 RESID 77 (E): 0.095 -0.007 ----- -2.889 -1.846 0.214 RESID 78 (I): 0.096 -0.191 ----- -1.354 -2.031 -0.114 RESID 79 (Q): -0.117 -0.223 ----- -1.454 -2.641 0.788 RESID 80 (E): -2.642 -0.197 ----- -3.221 -2.824 0.060 RESID 81 (K): 2.446 -0.144 ----- -1.537 0.688 -0.869 RESID 82 (W): -2.138 -0.499 ----- -0.907 -4.201 0.769 RESID 83 (H): 4.176 -0.124 ----- -2.650 -3.057 0.468 RESID 84 (D): 2.185 0.244 ----- -3.365 -1.916 0.374 RESID 85 (S): -0.804 0.094 ----- -3.145 -0.280 1.087 RESID 86 (R): -5.591 -0.302 ----- -2.421 -2.961 -0.156 RESID 87 (R): 0.602 -0.270 ----- -2.142 -2.533 -0.345 RESID 88 (W): -3.273 0.423 ----- -4.404 -0.823 -0.561 RESID 89 (Q): -0.349 -0.073 ----- -2.156 -3.108 0.266 RESID 90 (L): 5.463 0.323 ----- -2.912 -4.240 -0.338 RESID 91 (S): 7.363 0.061 ----- -3.380 -0.765 0.711 RESID 92 (V): 0.986 -0.168 ----- -0.621 -5.134 0.027 RESID 93 (A): 2.373 -0.374 ----- -2.694 -2.899 0.292 RESID 94 (T): 1.745 -0.297 ----- 2.651 -2.050 -0.351 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 89 Average Difference: 0.145 +/- 3.134 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 85 Average Difference: 0.063 +/- 0.269 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: 2.702 ppm Count: 88 Average Difference: 2.405 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 2.614 ppm Count: 85 Average Difference: 2.372 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 89 Average Difference: -0.036 +/- 0.446 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 117.675 5.947 RESID 3 (I): HA 4.115 4.115 4.498 -0.383 RESID 3 (I): CA 58.302 58.302 61.265 -2.963 RESID 3 (I): CB 36.212 36.212 38.136 -1.924 RESID 3 (I): H 8.271 8.271 7.766 0.505 RESID 4 (S): N 120.605 120.605 120.345 0.260 RESID 4 (S): HA 4.368 4.368 4.713 -0.345 RESID 4 (S): CA 55.796 55.796 58.075 -2.279 RESID 4 (S): CB 60.945 60.945 65.385 -4.440 RESID 4 (S): H 8.425 8.425 8.394 0.031 RESID 5 (G): N 111.455 111.455 110.019 1.436 RESID 5 (G): CA 42.781 42.781 44.635 -1.854 RESID 5 (G): H 8.406 8.406 8.311 0.095 RESID 6 (A): N 123.660 123.660 122.973 0.687 RESID 6 (A): HA 4.319 4.319 4.619 -0.300 RESID 6 (A): CA 49.894 49.894 51.448 -1.554 RESID 6 (A): CB 16.928 16.928 20.253 -3.325 RESID 6 (A): H 8.103 8.103 8.149 -0.046 RESID 7 (T): N 113.014 113.014 114.112 -1.098 RESID 7 (T): HA 4.309 4.309 4.496 -0.187 RESID 7 (T): CA 58.886 58.886 62.336 -3.450 RESID 7 (T): CB 67.461 67.461 69.403 -1.942 RESID 7 (T): H 8.108 8.108 7.850 0.258 RESID 8 (S): N 118.032 118.032 117.024 1.008 RESID 8 (S): HA 4.434 4.434 4.813 -0.379 RESID 8 (S): CA 55.537 55.537 57.904 -2.367 RESID 8 (S): CB 61.305 61.305 63.910 -2.605 RESID 8 (S): H 8.222 8.222 8.593 -0.371 RESID 9 (V): N 121.129 121.129 120.409 0.720 RESID 9 (V): HA 4.022 4.022 4.333 -0.311 RESID 9 (V): CA 60.014 60.014 62.492 -2.478 RESID 9 (V): CB 30.139 30.139 32.458 -2.319 RESID 9 (V): H 8.098 8.098 8.039 0.059 RESID 10 (D): N 123.102 123.102 125.670 -2.568 RESID 10 (D): HA 4.503 4.503 5.004 -0.501 RESID 10 (D): CA 51.635 51.635 53.828 -2.192 RESID 10 (D): CB 38.671 38.671 40.609 -1.938 RESID 10 (D): H 8.242 8.242 8.358 -0.116 RESID 11 (Q): N 121.449 121.449 121.714 -0.265 RESID 11 (Q): HA 4.165 4.165 4.476 -0.311 RESID 11 (Q): CA 53.773 53.773 55.467 -1.694 RESID 11 (Q): CB 26.558 26.558 31.117 -4.559 RESID 11 (Q): H 8.247 8.247 8.512 -0.265 RESID 12 (R): N 121.029 121.029 122.020 -0.991 RESID 12 (R): HA 4.227 4.227 4.388 -0.161 RESID 12 (R): CA 59.634 59.634 56.827 2.807 RESID 12 (R): CB 28.284 28.284 30.591 -2.307 RESID 12 (R): H 8.215 8.215 8.488 -0.273 RESID 13 (S): N 121.168 121.168 113.269 7.899 RESID 13 (S): HA 4.327 4.327 4.709 -0.382 RESID 13 (S): CA 56.317 56.317 57.191 -0.875 RESID 13 (S): CB 61.153 61.153 65.350 -4.197 RESID 13 (S): H 8.483 8.483 7.791 0.692 RESID 14 (L): N 115.731 115.731 122.317 -6.586 RESID 14 (L): HA 4.247 4.247 4.196 0.051 RESID 14 (L): CA 52.873 52.873 56.398 -3.525 RESID 14 (L): CB 39.689 39.689 41.888 -2.199 RESID 14 (L): H 8.124 8.124 8.601 -0.477 RESID 15 (I): N 119.991 119.991 111.918 8.073 RESID 15 (I): HA 3.997 3.997 4.444 -0.447 RESID 15 (I): CA 58.840 58.840 60.442 -1.602 RESID 15 (I): CB 36.205 36.205 37.756 -1.551 RESID 15 (I): H 7.859 7.859 7.363 0.496 RESID 16 (N): N 120.780 120.780 121.820 -1.040 RESID 16 (N): HA 4.713 4.713 4.406 0.307 RESID 16 (N): CB 36.453 36.453 38.049 -1.596 RESID 16 (N): H 8.014 8.014 7.930 0.084 RESID 17 (S): N 115.640 115.640 112.469 3.171 RESID 17 (S): HA 4.300 4.300 4.535 -0.235 RESID 17 (S): CA 56.001 56.001 57.715 -1.714 RESID 17 (S): CB 60.894 60.894 62.851 -1.957 RESID 17 (S): H 8.121 8.121 7.674 0.447 RESID 18 (N): N 121.876 121.876 121.651 0.225 RESID 18 (N): HA 4.731 4.731 4.636 0.095 RESID 18 (N): CB 36.293 36.293 39.562 -3.269 RESID 18 (N): H 8.376 8.376 8.049 0.327 RESID 19 (V): N 120.480 120.480 116.590 3.890 RESID 19 (V): HA 4.029 4.029 4.198 -0.169 RESID 19 (V): CA 60.348 60.348 61.946 -1.598 RESID 19 (V): CB 29.903 29.903 34.431 -4.529 RESID 19 (V): H 8.022 8.022 8.016 0.006 RESID 20 (G): N 112.265 112.265 112.275 -0.010 RESID 20 (G): CA 42.698 42.698 46.057 -3.359 RESID 20 (G): H 8.567 8.567 7.519 1.048 RESID 21 (F): N 119.701 119.701 119.601 0.100 RESID 21 (F): HA 5.133 5.133 5.446 -0.313 RESID 21 (F): CA 54.358 54.358 57.210 -2.852 RESID 21 (F): CB 40.894 40.894 43.872 -2.978 RESID 21 (F): H 7.917 7.917 8.356 -0.439 RESID 22 (V): N 120.733 120.733 121.209 -0.476 RESID 22 (V): HA 4.261 4.261 4.511 -0.250 RESID 22 (V): CA 57.972 57.972 60.791 -2.819 RESID 22 (V): CB 33.078 33.078 35.830 -2.752 RESID 22 (V): H 9.221 9.221 9.142 0.079 RESID 23 (T): N 123.388 123.388 121.035 2.353 RESID 23 (T): HA 4.967 4.967 4.808 0.159 RESID 23 (T): CA 59.731 59.731 62.060 -2.329 RESID 23 (T): CB 66.715 66.715 69.478 -2.763 RESID 23 (T): H 8.403 8.403 8.369 0.034 RESID 24 (M): N 125.957 125.957 122.433 3.524 RESID 24 (M): HA 4.702 4.702 4.732 -0.030 RESID 24 (M): CA 51.056 51.056 54.466 -3.410 RESID 24 (M): CB 32.115 32.115 36.897 -4.782 RESID 24 (M): H 9.289 9.289 8.884 0.405 RESID 25 (I): N 117.652 117.652 119.972 -2.320 RESID 25 (I): HA 4.399 4.399 4.675 -0.276 RESID 25 (I): CA 56.759 56.759 59.508 -2.749 RESID 25 (I): CB 37.870 37.870 40.032 -2.162 RESID 25 (I): H 8.572 8.572 8.683 -0.111 RESID 26 (L): N 130.281 130.281 127.391 2.890 RESID 26 (L): HA 5.214 5.214 4.694 0.520 RESID 26 (L): CA 50.111 50.111 53.181 -3.070 RESID 26 (L): CB 41.363 41.363 44.476 -3.113 RESID 26 (L): H 8.901 8.901 8.946 -0.045 RESID 27 (Q): N 125.400 125.400 119.701 5.699 RESID 27 (Q): HA 4.773 4.773 4.714 0.059 RESID 27 (Q): CB 29.511 29.511 31.497 -1.986 RESID 27 (Q): H 9.330 9.330 8.839 0.491 RESID 28 (C): N 124.065 124.065 122.566 1.499 RESID 28 (C): HA 5.123 5.123 4.829 0.294 RESID 28 (C): CA 53.035 53.035 56.193 -3.158 RESID 28 (C): CB 29.179 29.179 30.031 -0.852 RESID 28 (C): H 8.585 8.585 8.235 0.350 RESID 29 (S): N 121.076 121.076 120.311 0.765 RESID 29 (S): HA 4.160 4.160 4.476 -0.316 RESID 29 (S): CA 57.073 57.073 57.824 -0.751 RESID 29 (S): CB 60.725 60.725 61.619 -0.894 RESID 29 (S): H 8.519 8.519 8.446 0.073 RESID 30 (I): N 117.987 117.987 114.592 3.395 RESID 30 (I): HA 4.308 4.308 4.535 -0.227 RESID 30 (I): CA 56.581 56.581 58.547 -1.966 RESID 30 (I): CB 39.391 39.391 40.721 -1.330 RESID 30 (I): H 7.343 7.343 7.271 0.072 RESID 31 (E): N 119.585 119.585 122.571 -2.986 RESID 31 (E): HA 3.678 3.678 4.309 -0.631 RESID 31 (E): CA 54.224 54.224 56.873 -2.649 RESID 31 (E): CB 27.361 27.361 30.483 -3.122 RESID 31 (E): H 7.901 7.901 8.425 -0.524 RESID 32 (M): N 126.504 126.504 126.031 0.473 RESID 32 (M): HA 4.297 4.297 4.402 -0.105 RESID 32 (M): CA 50.919 50.919 52.682 -1.763 RESID 32 (M): CB 32.696 32.696 32.510 0.186 RESID 32 (M): H 8.406 8.406 8.769 -0.363 RESID 33 (P): HA 4.191 4.191 4.249 -0.058 RESID 33 (P): CA 61.767 61.767 64.129 -2.362 RESID 33 (P): CB 30.026 30.026 31.773 -1.747 RESID 34 (N): N 107.313 107.313 112.789 -5.476 RESID 34 (N): HA 4.816 4.816 4.827 -0.011 RESID 34 (N): CA 49.972 49.972 52.302 -2.330 RESID 34 (N): CB 38.137 38.137 39.919 -1.782 RESID 34 (N): H 7.077 7.077 7.563 -0.486 RESID 35 (I): N 122.015 122.015 120.091 1.924 RESID 35 (I): HA 3.943 3.943 4.051 -0.108 RESID 35 (I): CA 61.775 61.775 63.532 -1.758 RESID 35 (I): CB 36.390 36.390 38.590 -2.200 RESID 35 (I): H 9.109 9.109 8.784 0.325 RESID 36 (S): N 119.851 119.851 116.208 3.643 RESID 36 (S): HA 4.366 4.366 4.539 -0.173 RESID 36 (S): CA 59.274 59.274 61.632 -2.358 RESID 36 (S): CB 59.818 59.818 63.097 -3.279 RESID 36 (S): H 8.936 8.936 8.644 0.292 RESID 37 (Y): N 122.338 122.338 121.552 0.786 RESID 37 (Y): HA 4.203 4.203 4.222 -0.019 RESID 37 (Y): CA 59.185 59.185 62.719 -3.534 RESID 37 (Y): CB 36.393 36.393 38.233 -1.840 RESID 37 (Y): H 7.808 7.808 8.372 -0.564 RESID 38 (A): N 120.761 120.761 121.502 -0.741 RESID 38 (A): HA 3.871 3.871 3.940 -0.069 RESID 38 (A): CA 51.797 51.797 54.594 -2.797 RESID 38 (A): CB 16.656 16.656 17.841 -1.185 RESID 38 (A): H 7.364 7.364 8.014 -0.650 RESID 39 (W): N 115.813 115.813 118.623 -2.810 RESID 39 (W): HA 4.076 4.076 4.011 0.065 RESID 39 (W): CA 57.730 57.730 60.467 -2.737 RESID 39 (W): CB 27.712 27.712 29.180 -1.468 RESID 39 (W): H 7.134 7.134 7.601 -0.467 RESID 40 (K): N 117.209 117.209 118.240 -1.031 RESID 40 (K): HA 3.849 3.849 3.865 -0.016 RESID 40 (K): CA 56.984 56.984 59.646 -2.662 RESID 40 (K): CB 29.989 29.989 32.046 -2.057 RESID 40 (K): H 8.091 8.091 8.045 0.046 RESID 41 (E): N 119.521 119.521 117.776 1.745 RESID 41 (E): HA 3.954 3.954 3.952 0.002 RESID 41 (E): CA 55.902 55.902 58.739 -2.837 RESID 41 (E): CB 25.922 25.922 28.922 -3.000 RESID 41 (E): H 6.674 6.674 7.252 -0.578 RESID 42 (L): N 117.269 117.269 120.850 -3.581 RESID 42 (L): HA 3.887 3.887 4.132 -0.245 RESID 42 (L): CA 55.840 55.840 57.742 -1.902 RESID 42 (L): CB 39.838 39.838 41.053 -1.215 RESID 42 (L): H 7.866 7.866 8.487 -0.621 RESID 43 (K): N 117.633 117.633 117.021 0.612 RESID 43 (K): HA 3.969 3.969 4.349 -0.380 RESID 43 (K): CA 56.007 56.007 58.385 -2.377 RESID 43 (K): CB 30.092 30.092 32.024 -1.932 RESID 43 (K): H 8.458 8.458 8.218 0.240 RESID 44 (E): N 120.906 120.906 117.238 3.668 RESID 44 (E): HA 3.843 3.843 4.241 -0.398 RESID 44 (E): CA 56.955 56.955 57.603 -0.648 RESID 44 (E): CB 26.855 26.855 30.224 -3.369 RESID 44 (E): H 8.013 8.013 7.739 0.274 RESID 45 (Q): N 113.584 113.584 119.858 -6.274 RESID 45 (Q): HA 4.138 4.138 4.327 -0.189 RESID 45 (Q): CA 58.177 58.177 57.046 1.131 RESID 45 (Q): CB 27.536 27.536 30.027 -2.491 RESID 45 (Q): H 7.665 7.665 7.742 -0.077 RESID 46 (L): N 114.594 114.594 120.834 -6.240 RESID 46 (L): HA 4.470 4.470 4.481 -0.011 RESID 46 (L): CA 51.929 51.929 54.938 -3.009 RESID 46 (L): CB 39.636 39.636 42.538 -2.902 RESID 46 (L): H 8.652 8.652 8.242 0.410 RESID 47 (G): N 110.084 110.084 107.028 3.056 RESID 47 (G): CA 41.839 41.839 44.469 -2.630 RESID 47 (G): H 7.642 7.642 7.601 0.041 RESID 48 (E): N 118.535 118.535 121.241 -2.706 RESID 48 (E): HA 3.712 3.712 4.078 -0.366 RESID 48 (E): CA 56.422 56.422 58.026 -1.604 RESID 48 (E): CB 27.465 27.465 29.823 -2.358 RESID 48 (E): H 8.348 8.348 8.774 -0.426 RESID 49 (E): N 114.460 114.460 119.190 -4.730 RESID 49 (E): HA 4.373 4.373 4.410 -0.037 RESID 49 (E): CA 54.413 54.413 55.775 -1.362 RESID 49 (E): CB 25.961 25.961 28.382 -2.421 RESID 49 (E): H 8.498 8.498 8.403 0.095 RESID 50 (I): N 121.524 121.524 120.945 0.579 RESID 50 (I): HA 4.102 4.102 4.260 -0.158 RESID 50 (I): CA 57.703 57.703 60.761 -3.058 RESID 50 (I): CB 35.737 35.737 39.250 -3.513 RESID 50 (I): H 7.617 7.617 7.505 0.112 RESID 51 (D): N 119.881 119.881 121.492 -1.611 RESID 51 (D): HA 4.300 4.300 4.500 -0.200 RESID 51 (D): CA 53.532 53.532 56.359 -2.827 RESID 51 (D): CB 37.198 37.198 39.922 -2.724 RESID 51 (D): H 7.926 7.926 8.614 -0.688 RESID 52 (S): N 113.164 113.164 114.795 -1.631 RESID 52 (S): HA 4.403 4.403 4.416 -0.013 RESID 52 (S): CA 56.968 56.968 60.434 -3.466 RESID 52 (S): CB 61.183 61.183 63.085 -1.902 RESID 52 (S): H 7.888 7.888 8.192 -0.304 RESID 53 (K): N 120.411 120.411 119.556 0.855 RESID 53 (K): HA 4.454 4.454 4.455 -0.001 RESID 53 (K): CA 53.813 53.813 55.954 -2.141 RESID 53 (K): CB 32.359 32.359 32.202 0.157 RESID 53 (K): H 7.714 7.714 7.792 -0.078 RESID 54 (V): N 116.701 116.701 117.995 -1.294 RESID 54 (V): HA 4.467 4.467 5.221 -0.754 RESID 54 (V): CA 59.565 59.565 59.619 -0.054 RESID 54 (V): CB 30.833 30.833 35.886 -5.053 RESID 54 (V): H 7.041 7.041 7.530 -0.489 RESID 55 (K): N 125.891 125.891 123.702 2.189 RESID 55 (K): HA 4.748 4.748 4.742 0.006 RESID 55 (K): CA 51.602 51.602 54.951 -3.349 RESID 55 (K): CB 33.288 33.288 35.215 -1.927 RESID 55 (K): H 9.138 9.138 8.829 0.309 RESID 56 (G): N 109.312 109.312 110.834 -1.522 RESID 56 (G): CA 44.716 44.716 45.896 -1.180 RESID 56 (G): H 8.489 8.489 8.720 -0.231 RESID 57 (M): N 118.391 118.391 119.982 -1.591 RESID 57 (M): HA 4.930 4.930 4.606 0.324 RESID 57 (M): CA 53.906 53.906 56.424 -2.518 RESID 57 (M): CB 30.841 30.841 33.582 -2.741 RESID 57 (M): H 8.039 8.039 7.841 0.198 RESID 58 (V): N 124.257 124.257 121.055 3.202 RESID 58 (V): HA 4.449 4.449 4.722 -0.273 RESID 58 (V): CA 57.050 57.050 60.215 -3.165 RESID 58 (V): CB 33.856 33.856 35.203 -1.347 RESID 58 (V): H 8.780 8.780 8.877 -0.097 RESID 59 (F): N 120.512 120.512 118.928 1.584 RESID 59 (F): HA 4.975 4.975 4.602 0.373 RESID 59 (F): CA 56.564 56.564 58.692 -2.128 RESID 59 (F): CB 37.690 37.690 39.549 -1.859 RESID 59 (F): H 8.432 8.432 8.318 0.114 RESID 60 (L): N 120.934 120.934 124.085 -3.151 RESID 60 (L): HA 4.376 4.376 4.231 0.145 RESID 60 (L): CA 51.227 51.227 55.000 -3.773 RESID 60 (L): CB 40.525 40.525 42.615 -2.090 RESID 60 (L): H 8.291 8.291 7.946 0.345 RESID 61 (K): N 122.117 122.117 119.156 2.961 RESID 61 (K): HA 3.981 3.981 4.183 -0.202 RESID 61 (K): CA 55.543 55.543 57.206 -1.663 RESID 61 (K): CB 29.642 29.642 31.997 -2.354 RESID 61 (K): H 8.371 8.371 8.525 -0.154 RESID 62 (G): N 114.590 114.590 106.197 8.393 RESID 62 (G): CA 42.972 42.972 44.395 -1.423 RESID 62 (G): H 8.870 8.870 7.190 1.680 RESID 63 (K): N 111.406 111.406 120.626 -9.220 RESID 63 (K): H 8.129 8.129 8.654 -0.525 RESID 64 (L): HA 4.466 4.466 5.017 -0.551 RESID 64 (L): CA 52.271 52.271 53.735 -1.464 RESID 64 (L): CB 38.456 38.456 42.117 -3.661 RESID 65 (G): N 105.164 105.164 105.714 -0.550 RESID 65 (G): CA 42.592 42.592 45.784 -3.192 RESID 65 (G): H 7.375 7.375 7.590 -0.215 RESID 66 (V): N 111.490 111.490 114.465 -2.975 RESID 66 (V): HA 5.391 5.391 4.721 0.670 RESID 66 (V): CA 56.267 56.267 59.202 -2.935 RESID 66 (V): CB 34.051 34.051 35.206 -1.155 RESID 66 (V): H 9.127 9.127 7.689 1.438 RESID 67 (C): N 116.847 116.847 116.715 0.132 RESID 67 (C): HA 5.494 5.494 5.703 -0.209 RESID 67 (C): CA 52.870 52.870 55.799 -2.929 RESID 67 (C): CB 28.485 28.485 31.105 -2.620 RESID 67 (C): H 8.914 8.914 8.909 0.005 RESID 68 (F): N 116.013 116.013 118.236 -2.223 RESID 68 (F): HA 4.640 4.640 4.985 -0.345 RESID 68 (F): CA 53.636 53.636 55.778 -2.142 RESID 68 (F): CB 36.964 36.964 41.170 -4.206 RESID 68 (F): H 8.118 8.118 8.582 -0.464 RESID 69 (D): N 119.562 119.562 121.002 -1.440 RESID 69 (D): HA 5.737 5.737 5.283 0.454 RESID 69 (D): CA 50.163 50.163 54.244 -4.081 RESID 69 (D): CB 40.589 40.589 44.043 -3.454 RESID 69 (D): H 8.999 8.999 8.364 0.635 RESID 70 (V): N 114.283 114.283 117.365 -3.082 RESID 70 (V): HA 5.334 5.334 5.290 0.044 RESID 70 (V): CA 54.964 54.964 57.831 -2.867 RESID 70 (V): CB 31.536 31.536 34.425 -2.889 RESID 70 (V): H 8.913 8.913 9.192 -0.279 RESID 71 (P): HA 4.227 4.227 3.629 0.598 RESID 71 (P): CA 59.838 59.838 62.145 -2.307 RESID 71 (P): CB 29.473 29.473 31.869 -2.396 RESID 72 (T): N 121.039 121.039 120.890 0.149 RESID 72 (T): HA 3.597 3.597 3.872 -0.275 RESID 72 (T): CA 63.671 63.671 66.590 -2.919 RESID 72 (T): CB 65.826 65.826 68.170 -2.344 RESID 72 (T): H 8.235 8.235 8.110 0.125 RESID 73 (A): N 120.196 120.196 121.458 -1.262 RESID 73 (A): HA 4.143 4.143 4.129 0.014 RESID 73 (A): CA 51.471 51.471 53.927 -2.456 RESID 73 (A): CB 16.095 16.095 17.932 -1.837 RESID 73 (A): H 8.466 8.466 8.535 -0.069 RESID 74 (S): N 112.214 112.214 111.441 0.773 RESID 74 (S): HA 4.552 4.552 4.788 -0.236 RESID 74 (S): CA 57.492 57.492 58.188 -0.696 RESID 74 (S): CB 62.101 62.101 64.456 -2.355 RESID 74 (S): H 8.019 8.019 7.901 0.118 RESID 75 (V): N 121.652 121.652 124.062 -2.410 RESID 75 (V): HA 3.255 3.255 3.573 -0.318 RESID 75 (V): CA 65.007 65.007 67.279 -2.272 RESID 75 (V): CB 29.350 29.350 31.748 -2.398 RESID 75 (V): H 7.222 7.222 7.733 -0.511 RESID 76 (T): N 113.812 113.812 115.080 -1.268 RESID 76 (T): HA 3.963 3.963 3.911 0.052 RESID 76 (T): CA 63.804 63.804 66.849 -3.045 RESID 76 (T): CB 65.567 65.567 68.507 -2.940 RESID 76 (T): H 8.107 8.107 8.278 -0.171 RESID 77 (E): N 121.634 121.634 120.317 1.317 RESID 77 (E): HA 4.033 4.033 4.090 -0.057 RESID 77 (E): CA 56.356 56.356 59.332 -2.976 RESID 77 (E): CB 27.032 27.032 28.787 -1.755 RESID 77 (E): H 7.737 7.737 8.633 -0.896 RESID 78 (I): N 119.383 119.383 120.222 -0.839 RESID 78 (I): HA 3.611 3.611 3.812 -0.201 RESID 78 (I): CA 63.089 63.089 65.061 -1.972 RESID 78 (I): CB 35.616 35.616 37.970 -2.354 RESID 78 (I): H 7.694 7.694 7.578 0.116 RESID 79 (Q): N 116.015 116.015 118.047 -2.032 RESID 79 (Q): HA 3.928 3.928 4.077 -0.149 RESID 79 (Q): CA 56.668 56.668 58.454 -1.786 RESID 79 (Q): CB 26.407 26.407 28.001 -1.594 RESID 79 (Q): H 8.319 8.319 8.035 0.284 RESID 80 (E): N 116.824 116.824 118.347 -1.523 RESID 80 (E): HA 4.067 4.067 4.381 -0.314 RESID 80 (E): CA 55.591 55.591 57.743 -2.152 RESID 80 (E): CB 27.429 27.429 29.930 -2.501 RESID 80 (E): H 7.884 7.884 8.126 -0.242 RESID 81 (K): N 118.113 118.113 119.251 -1.138 RESID 81 (K): HA 4.194 4.194 4.528 -0.334 RESID 81 (K): CA 54.843 54.843 55.878 -1.035 RESID 81 (K): CB 32.776 32.776 32.505 0.271 RESID 81 (K): H 7.396 7.396 7.700 -0.304 RESID 82 (W): N 119.572 119.572 120.430 -0.858 RESID 82 (W): HA 4.112 4.112 4.857 -0.745 RESID 82 (W): CA 55.919 55.919 57.772 -1.853 RESID 82 (W): CB 27.453 27.453 30.934 -3.481 RESID 82 (W): H 7.966 7.966 7.555 0.411 RESID 83 (H): N 126.139 126.139 126.978 -0.839 RESID 83 (H): HA 4.664 4.664 4.836 -0.172 RESID 83 (H): CA 51.655 51.655 55.274 -3.619 RESID 83 (H): CB 28.017 28.017 30.330 -2.313 RESID 83 (H): H 8.566 8.566 8.081 0.485 RESID 84 (D): N 125.751 125.751 118.421 7.330 RESID 84 (D): HA 4.999 4.999 4.473 0.526 RESID 84 (D): CA 52.619 52.619 55.673 -3.054 RESID 84 (D): CB 39.741 39.741 40.722 -0.981 RESID 84 (D): H 8.913 8.913 8.201 0.712 RESID 85 (S): N 116.332 116.332 113.470 2.862 RESID 85 (S): HA 4.924 4.924 4.567 0.357 RESID 85 (S): CA 53.657 53.657 56.995 -3.338 RESID 85 (S): CB 64.982 64.982 65.703 -0.720 RESID 85 (S): H 9.621 9.621 8.356 1.265 RESID 86 (R): N 118.680 118.680 124.463 -5.783 RESID 86 (R): HA 4.058 4.058 4.102 -0.044 RESID 86 (R): CA 55.847 55.847 59.051 -3.204 RESID 86 (R): CB 27.132 27.132 30.271 -3.139 RESID 86 (R): H 8.695 8.695 8.935 -0.240 RESID 87 (R): N 117.323 117.323 116.574 0.749 RESID 87 (R): HA 4.276 4.276 4.571 -0.295 RESID 87 (R): CA 53.989 53.989 55.456 -1.467 RESID 87 (R): CB 29.582 29.582 32.009 -2.427 RESID 87 (R): H 7.710 7.710 8.553 -0.843 RESID 88 (W): N 115.976 115.976 120.035 -4.059 RESID 88 (W): HA 5.877 5.877 5.664 0.213 RESID 88 (W): CA 52.411 52.411 56.225 -3.814 RESID 88 (W): CB 32.110 32.110 32.324 -0.214 RESID 88 (W): H 7.374 7.374 8.567 -1.193 RESID 89 (Q): N 118.426 118.426 119.549 -1.123 RESID 89 (Q): HA 5.527 5.527 5.170 0.357 RESID 89 (Q): CA 52.665 52.665 55.148 -2.483 RESID 89 (Q): CB 29.926 29.926 32.795 -2.869 RESID 89 (Q): H 8.803 8.803 9.205 -0.402 RESID 90 (L): N 127.680 127.680 122.304 5.376 RESID 90 (L): HA 5.229 5.229 5.011 0.218 RESID 90 (L): CA 50.846 50.846 54.182 -3.336 RESID 90 (L): CB 39.965 39.965 44.168 -4.203 RESID 90 (L): H 8.518 8.518 8.843 -0.325 RESID 91 (S): N 121.513 121.513 116.489 5.024 RESID 91 (S): HA 4.639 4.639 4.775 -0.136 RESID 91 (S): CA 54.241 54.241 57.556 -3.315 RESID 91 (S): CB 63.274 63.274 66.247 -2.973 RESID 91 (S): H 8.979 8.979 8.438 0.541 RESID 92 (V): N 120.290 120.290 119.793 0.497 RESID 92 (V): HA 4.116 4.116 4.299 -0.183 RESID 92 (V): CA 59.889 59.889 59.134 0.755 RESID 92 (V): CB 30.225 30.225 35.221 -4.996 RESID 92 (V): H 8.277 8.277 8.261 0.016 RESID 93 (A): N 130.076 130.076 128.602 1.474 RESID 93 (A): HA 4.179 4.179 4.619 -0.440 RESID 93 (A): CA 50.193 50.193 52.530 -2.337 RESID 93 (A): CB 16.620 16.620 19.715 -3.095 RESID 93 (A): H 8.521 8.521 8.328 0.193 RESID 94 (T): N 113.705 113.705 113.093 0.612 RESID 94 (T): HA 4.190 4.190 4.368 -0.178 RESID 94 (T): CA 65.409 65.409 62.395 3.014 RESID 94 (T): CB 67.702 67.702 69.478 -1.776 RESID 94 (T): H 8.099 8.099 8.228 -0.129 N HA C CA CB H RESID 4 (S): 0.260 -0.345 ----- -2.279 -4.440 0.031 RESID 5 (G): 1.436 ----- ----- -1.854 ----- 0.095 RESID 6 (A): 0.687 -0.300 ----- -1.554 -3.325 -0.046 RESID 7 (T): -1.098 -0.187 ----- -3.450 -1.942 0.258 RESID 8 (S): 1.008 -0.379 ----- -2.367 -2.605 -0.371 RESID 9 (V): 0.720 -0.311 ----- -2.478 -2.319 0.059 RESID 10 (D): -2.568 -0.501 ----- -2.192 -1.938 -0.116 RESID 11 (Q): -0.265 -0.311 ----- -1.694 -4.559 -0.265 RESID 12 (R): -0.991 -0.161 ----- 2.807 -2.307 -0.273 RESID 13 (S): 7.899 -0.382 ----- -0.875 -4.197 0.692 RESID 14 (L): -6.586 0.051 ----- -3.525 -2.199 -0.477 RESID 15 (I): 8.073 -0.447 ----- -1.602 -1.551 0.496 RESID 16 (N): -1.040 0.307 ----- ----- -1.596 0.084 RESID 17 (S): 3.171 -0.235 ----- -1.714 -1.957 0.447 RESID 18 (N): 0.225 0.095 ----- ----- -3.269 0.327 RESID 19 (V): 3.890 -0.169 ----- -1.598 -4.529 0.006 RESID 20 (G): -0.010 ----- ----- -3.359 ----- 1.048 RESID 21 (F): 0.100 -0.313 ----- -2.852 -2.978 -0.439 RESID 22 (V): -0.476 -0.250 ----- -2.819 -2.752 0.079 RESID 23 (T): 2.353 0.159 ----- -2.329 -2.763 0.034 RESID 24 (M): 3.524 -0.030 ----- -3.410 -4.782 0.405 RESID 25 (I): -2.320 -0.276 ----- -2.749 -2.162 -0.111 RESID 26 (L): 2.890 0.520 ----- -3.070 -3.113 -0.045 RESID 27 (Q): 5.699 0.059 ----- ----- -1.986 0.491 RESID 28 (C): 1.499 0.294 ----- -3.158 -0.852 0.350 RESID 29 (S): 0.765 -0.316 ----- -0.751 -0.894 0.073 RESID 30 (I): 3.395 -0.227 ----- -1.966 -1.330 0.072 RESID 31 (E): -2.986 -0.631 ----- -2.649 -3.122 -0.524 RESID 32 (M): 0.473 -0.105 ----- -1.763 0.186 -0.363 RESID 33 (P): ----- -0.058 ----- -2.362 -1.747 ----- RESID 34 (N): -5.476 -0.011 ----- -2.330 -1.782 -0.486 RESID 35 (I): 1.924 -0.108 ----- -1.758 -2.200 0.325 RESID 36 (S): 3.643 -0.173 ----- -2.358 -3.279 0.292 RESID 37 (Y): 0.786 -0.019 ----- -3.534 -1.840 -0.564 RESID 38 (A): -0.741 -0.069 ----- -2.797 -1.185 -0.650 RESID 39 (W): -2.810 0.065 ----- -2.737 -1.468 -0.467 RESID 40 (K): -1.031 -0.016 ----- -2.662 -2.057 0.046 RESID 41 (E): 1.745 0.002 ----- -2.837 -3.000 -0.578 RESID 42 (L): -3.581 -0.245 ----- -1.902 -1.215 -0.621 RESID 43 (K): 0.612 -0.380 ----- -2.377 -1.932 0.240 RESID 44 (E): 3.668 -0.398 ----- -0.648 -3.369 0.274 RESID 45 (Q): -6.274 -0.189 ----- 1.131 -2.491 -0.077 RESID 46 (L): -6.240 -0.011 ----- -3.009 -2.902 0.410 RESID 47 (G): 3.056 ----- ----- -2.630 ----- 0.041 RESID 48 (E): -2.706 -0.366 ----- -1.604 -2.358 -0.426 RESID 49 (E): -4.730 -0.037 ----- -1.362 -2.421 0.095 RESID 50 (I): 0.579 -0.158 ----- -3.058 -3.513 0.112 RESID 51 (D): -1.611 -0.200 ----- -2.827 -2.724 -0.688 RESID 52 (S): -1.631 -0.013 ----- -3.466 -1.902 -0.304 RESID 53 (K): 0.855 -0.001 ----- -2.141 0.157 -0.078 RESID 54 (V): -1.294 -0.754 ----- -0.054 -5.053 -0.489 RESID 55 (K): 2.189 0.006 ----- -3.349 -1.927 0.309 RESID 56 (G): -1.522 ----- ----- -1.180 ----- -0.231 RESID 57 (M): -1.591 0.324 ----- -2.518 -2.741 0.198 RESID 58 (V): 3.202 -0.273 ----- -3.165 -1.347 -0.097 RESID 59 (F): 1.584 0.373 ----- -2.128 -1.859 0.114 RESID 60 (L): -3.151 0.145 ----- -3.773 -2.090 0.345 RESID 61 (K): 2.961 -0.202 ----- -1.663 -2.354 -0.154 RESID 62 (G): 8.393 ----- ----- -1.423 ----- 1.680 RESID 63 (K): -9.220 ----- ----- ----- ----- -0.525 RESID 64 (L): ----- -0.551 ----- -1.464 -3.661 ----- RESID 65 (G): -0.550 ----- ----- -3.192 ----- -0.215 RESID 66 (V): -2.975 0.670 ----- -2.935 -1.155 1.438 RESID 67 (C): 0.132 -0.209 ----- -2.929 -2.620 0.005 RESID 68 (F): -2.223 -0.345 ----- -2.142 -4.206 -0.464 RESID 69 (D): -1.440 0.454 ----- -4.081 -3.454 0.635 RESID 70 (V): -3.082 0.044 ----- -2.867 -2.889 -0.279 RESID 71 (P): ----- 0.598 ----- -2.307 -2.396 ----- RESID 72 (T): 0.149 -0.275 ----- -2.919 -2.344 0.125 RESID 73 (A): -1.262 0.014 ----- -2.456 -1.837 -0.069 RESID 74 (S): 0.773 -0.236 ----- -0.696 -2.355 0.118 RESID 75 (V): -2.410 -0.318 ----- -2.272 -2.398 -0.511 RESID 76 (T): -1.268 0.052 ----- -3.045 -2.940 -0.171 RESID 77 (E): 1.317 -0.057 ----- -2.976 -1.755 -0.896 RESID 78 (I): -0.839 -0.201 ----- -1.972 -2.354 0.116 RESID 79 (Q): -2.032 -0.149 ----- -1.786 -1.594 0.284 RESID 80 (E): -1.523 -0.314 ----- -2.152 -2.501 -0.242 RESID 81 (K): -1.138 -0.334 ----- -1.035 0.271 -0.304 RESID 82 (W): -0.858 -0.745 ----- -1.853 -3.481 0.411 RESID 83 (H): -0.839 -0.172 ----- -3.619 -2.313 0.485 RESID 84 (D): 7.330 0.526 ----- -3.054 -0.981 0.712 RESID 85 (S): 2.862 0.357 ----- -3.338 -0.720 1.265 RESID 86 (R): -5.783 -0.044 ----- -3.204 -3.139 -0.240 RESID 87 (R): 0.749 -0.295 ----- -1.467 -2.427 -0.843 RESID 88 (W): -4.059 0.213 ----- -3.814 -0.214 -1.193 RESID 89 (Q): -1.123 0.357 ----- -2.483 -2.869 -0.402 RESID 90 (L): 5.376 0.218 ----- -3.336 -4.203 -0.325 RESID 91 (S): 5.024 -0.136 ----- -3.315 -2.973 0.541 RESID 92 (V): 0.497 -0.183 ----- 0.755 -4.996 0.016 RESID 93 (A): 1.474 -0.440 ----- -2.337 -3.095 0.193 RESID 94 (T): 0.612 -0.178 ----- 3.014 -1.776 -0.129 DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 89 Average Difference: -0.114 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 85 Average Difference: 0.108 +/- 0.286 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: 2.544 ppm Count: 88 Average Difference: 2.227 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 2.656 ppm Count: 85 Average Difference: 2.414 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 89 Average Difference: -0.007 +/- 0.483 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 113.161 10.461 RESID 3 (I): HA 4.115 4.115 4.601 -0.486 RESID 3 (I): CA 58.302 58.302 60.402 -2.100 RESID 3 (I): CB 36.212 36.212 39.591 -3.379 RESID 3 (I): H 8.271 8.271 8.334 -0.063 RESID 4 (S): N 120.605 120.605 117.306 3.299 RESID 4 (S): HA 4.368 4.368 4.323 0.045 RESID 4 (S): CA 55.796 55.796 60.114 -4.319 RESID 4 (S): CB 60.945 60.945 63.602 -2.657 RESID 4 (S): H 8.425 8.425 7.901 0.524 RESID 5 (G): N 111.455 111.455 111.269 0.186 RESID 5 (G): CA 42.781 42.781 45.725 -2.944 RESID 5 (G): H 8.406 8.406 8.660 -0.254 RESID 6 (A): N 123.660 123.660 122.582 1.078 RESID 6 (A): HA 4.319 4.319 4.796 -0.477 RESID 6 (A): CA 49.894 49.894 52.025 -2.131 RESID 6 (A): CB 16.928 16.928 19.356 -2.428 RESID 6 (A): H 8.103 8.103 8.014 0.089 RESID 7 (T): N 113.014 113.014 111.603 1.411 RESID 7 (T): HA 4.309 4.309 4.309 -0.000 RESID 7 (T): CA 58.886 58.886 62.973 -4.087 RESID 7 (T): CB 67.461 67.461 68.987 -1.526 RESID 7 (T): H 8.108 8.108 8.113 -0.005 RESID 8 (S): N 118.032 118.032 119.011 -0.979 RESID 8 (S): HA 4.434 4.434 4.510 -0.076 RESID 8 (S): CA 55.537 55.537 58.184 -2.647 RESID 8 (S): CB 61.305 61.305 63.583 -2.278 RESID 8 (S): H 8.222 8.222 8.053 0.169 RESID 9 (V): N 121.129 121.129 118.482 2.647 RESID 9 (V): HA 4.022 4.022 4.050 -0.028 RESID 9 (V): CA 60.014 60.014 63.578 -3.564 RESID 9 (V): CB 30.139 30.139 31.634 -1.495 RESID 9 (V): H 8.098 8.098 8.756 -0.658 RESID 10 (D): N 123.102 123.102 118.922 4.180 RESID 10 (D): HA 4.503 4.503 4.862 -0.359 RESID 10 (D): CA 51.635 51.635 53.721 -2.087 RESID 10 (D): CB 38.671 38.671 41.105 -2.433 RESID 10 (D): H 8.242 8.242 7.970 0.272 RESID 11 (Q): N 121.449 121.449 118.686 2.763 RESID 11 (Q): HA 4.165 4.165 4.626 -0.461 RESID 11 (Q): CA 53.773 53.773 55.199 -1.426 RESID 11 (Q): CB 26.558 26.558 31.364 -4.806 RESID 11 (Q): H 8.247 8.247 7.692 0.555 RESID 12 (R): N 121.029 121.029 121.958 -0.929 RESID 12 (R): HA 4.227 4.227 4.952 -0.725 RESID 12 (R): CA 59.634 59.634 55.911 3.723 RESID 12 (R): CB 28.284 28.284 32.030 -3.746 RESID 12 (R): H 8.215 8.215 8.598 -0.383 RESID 13 (S): N 121.168 121.168 112.771 8.397 RESID 13 (S): HA 4.327 4.327 4.719 -0.392 RESID 13 (S): CA 56.317 56.317 57.362 -1.045 RESID 13 (S): CB 61.153 61.153 66.257 -5.104 RESID 13 (S): H 8.483 8.483 8.105 0.378 RESID 14 (L): N 115.731 115.731 124.220 -8.489 RESID 14 (L): HA 4.247 4.247 4.433 -0.186 RESID 14 (L): CA 52.873 52.873 55.495 -2.622 RESID 14 (L): CB 39.689 39.689 40.065 -0.376 RESID 14 (L): H 8.124 8.124 8.697 -0.573 RESID 15 (I): N 119.991 119.991 113.677 6.314 RESID 15 (I): HA 3.997 3.997 4.359 -0.362 RESID 15 (I): CA 58.840 58.840 60.650 -1.810 RESID 15 (I): CB 36.205 36.205 38.385 -2.180 RESID 15 (I): H 7.859 7.859 7.508 0.351 RESID 16 (N): N 120.780 120.780 123.708 -2.928 RESID 16 (N): HA 4.713 4.713 4.505 0.208 RESID 16 (N): CB 36.453 36.453 38.258 -1.805 RESID 16 (N): H 8.014 8.014 8.169 -0.155 RESID 17 (S): N 115.640 115.640 112.930 2.710 RESID 17 (S): HA 4.300 4.300 4.510 -0.210 RESID 17 (S): CA 56.001 56.001 58.866 -2.865 RESID 17 (S): CB 60.894 60.894 62.341 -1.447 RESID 17 (S): H 8.121 8.121 7.730 0.391 RESID 18 (N): N 121.876 121.876 121.617 0.259 RESID 18 (N): HA 4.731 4.731 4.842 -0.111 RESID 18 (N): CB 36.293 36.293 39.554 -3.261 RESID 18 (N): H 8.376 8.376 8.394 -0.018 RESID 19 (V): N 120.480 120.480 119.562 0.918 RESID 19 (V): HA 4.029 4.029 4.433 -0.404 RESID 19 (V): CA 60.348 60.348 61.283 -0.935 RESID 19 (V): CB 29.903 29.903 32.800 -2.897 RESID 19 (V): H 8.022 8.022 7.592 0.430 RESID 20 (G): N 112.265 112.265 116.547 -4.282 RESID 20 (G): CA 42.698 42.698 46.108 -3.410 RESID 20 (G): H 8.567 8.567 8.428 0.139 RESID 21 (F): N 119.701 119.701 120.716 -1.015 RESID 21 (F): HA 5.133 5.133 5.482 -0.349 RESID 21 (F): CA 54.358 54.358 57.203 -2.845 RESID 21 (F): CB 40.894 40.894 43.531 -2.637 RESID 21 (F): H 7.917 7.917 8.175 -0.259 RESID 22 (V): N 120.733 120.733 120.738 -0.005 RESID 22 (V): HA 4.261 4.261 4.359 -0.098 RESID 22 (V): CA 57.972 57.972 61.070 -3.098 RESID 22 (V): CB 33.078 33.078 35.536 -2.458 RESID 22 (V): H 9.221 9.221 8.983 0.238 RESID 23 (T): N 123.388 123.388 120.593 2.795 RESID 23 (T): HA 4.967 4.967 4.926 0.041 RESID 23 (T): CA 59.731 59.731 62.718 -2.987 RESID 23 (T): CB 66.715 66.715 69.347 -2.632 RESID 23 (T): H 8.403 8.403 8.399 0.004 RESID 24 (M): N 125.957 125.957 123.083 2.874 RESID 24 (M): HA 4.702 4.702 4.522 0.179 RESID 24 (M): CA 51.056 51.056 54.530 -3.474 RESID 24 (M): CB 32.115 32.115 35.312 -3.197 RESID 24 (M): H 9.289 9.289 8.973 0.316 RESID 25 (I): N 117.652 117.652 118.506 -0.854 RESID 25 (I): HA 4.399 4.399 4.471 -0.072 RESID 25 (I): CA 56.759 56.759 58.865 -2.106 RESID 25 (I): CB 37.870 37.870 40.420 -2.550 RESID 25 (I): H 8.572 8.572 7.792 0.780 RESID 26 (L): N 130.281 130.281 123.906 6.375 RESID 26 (L): HA 5.214 5.214 4.713 0.501 RESID 26 (L): CA 50.111 50.111 53.019 -2.908 RESID 26 (L): CB 41.363 41.363 45.906 -4.543 RESID 26 (L): H 8.901 8.901 8.498 0.403 RESID 27 (Q): N 125.400 125.400 121.606 3.794 RESID 27 (Q): HA 4.773 4.773 5.140 -0.367 RESID 27 (Q): CB 29.511 29.511 33.258 -3.747 RESID 27 (Q): H 9.330 9.330 8.132 1.198 RESID 28 (C): N 124.065 124.065 118.128 5.937 RESID 28 (C): HA 5.123 5.123 4.973 0.150 RESID 28 (C): CA 53.035 53.035 55.255 -2.220 RESID 28 (C): CB 29.179 29.179 29.848 -0.669 RESID 28 (C): H 8.585 8.585 8.566 0.019 RESID 29 (S): N 121.076 121.076 116.391 4.685 RESID 29 (S): HA 4.160 4.160 4.570 -0.410 RESID 29 (S): CA 57.073 57.073 58.697 -1.623 RESID 29 (S): CB 60.725 60.725 62.966 -2.241 RESID 29 (S): H 8.519 8.519 8.298 0.221 RESID 30 (I): N 117.987 117.987 114.159 3.828 RESID 30 (I): HA 4.308 4.308 4.294 0.014 RESID 30 (I): CA 56.581 56.581 59.164 -2.583 RESID 30 (I): CB 39.391 39.391 40.689 -1.298 RESID 30 (I): H 7.343 7.343 6.878 0.465 RESID 31 (E): N 119.585 119.585 122.596 -3.011 RESID 31 (E): HA 3.678 3.678 4.400 -0.722 RESID 31 (E): CA 54.224 54.224 56.661 -2.437 RESID 31 (E): CB 27.361 27.361 30.074 -2.713 RESID 31 (E): H 7.901 7.901 8.420 -0.519 RESID 32 (M): N 126.504 126.504 127.189 -0.685 RESID 32 (M): HA 4.297 4.297 4.345 -0.048 RESID 32 (M): CA 50.919 50.919 53.474 -2.555 RESID 32 (M): CB 32.696 32.696 32.006 0.690 RESID 32 (M): H 8.406 8.406 8.751 -0.345 RESID 33 (P): HA 4.191 4.191 4.360 -0.169 RESID 33 (P): CA 61.767 61.767 64.128 -2.361 RESID 33 (P): CB 30.026 30.026 32.038 -2.012 RESID 34 (N): N 107.313 107.313 112.804 -5.491 RESID 34 (N): HA 4.816 4.816 5.073 -0.257 RESID 34 (N): CA 49.972 49.972 51.945 -1.973 RESID 34 (N): CB 38.137 38.137 40.842 -2.705 RESID 34 (N): H 7.077 7.077 7.768 -0.691 RESID 35 (I): N 122.015 122.015 122.115 -0.100 RESID 35 (I): HA 3.943 3.943 3.789 0.153 RESID 35 (I): CA 61.775 61.775 63.347 -1.572 RESID 35 (I): CB 36.390 36.390 38.524 -2.134 RESID 35 (I): H 9.109 9.109 8.956 0.153 RESID 36 (S): N 119.851 119.851 116.016 3.835 RESID 36 (S): HA 4.366 4.366 4.396 -0.030 RESID 36 (S): CA 59.274 59.274 61.528 -2.254 RESID 36 (S): CB 59.818 59.818 62.476 -2.658 RESID 36 (S): H 8.936 8.936 8.444 0.492 RESID 37 (Y): N 122.338 122.338 122.243 0.095 RESID 37 (Y): HA 4.203 4.203 4.174 0.029 RESID 37 (Y): CA 59.185 59.185 62.676 -3.491 RESID 37 (Y): CB 36.393 36.393 38.347 -1.954 RESID 37 (Y): H 7.808 7.808 7.966 -0.158 RESID 38 (A): N 120.761 120.761 121.743 -0.982 RESID 38 (A): HA 3.871 3.871 3.791 0.080 RESID 38 (A): CA 51.797 51.797 54.876 -3.079 RESID 38 (A): CB 16.656 16.656 18.197 -1.540 RESID 38 (A): H 7.364 7.364 7.905 -0.541 RESID 39 (W): N 115.813 115.813 118.895 -3.082 RESID 39 (W): HA 4.076 4.076 4.091 -0.015 RESID 39 (W): CA 57.730 57.730 60.985 -3.255 RESID 39 (W): CB 27.712 27.712 29.238 -1.526 RESID 39 (W): H 7.134 7.134 7.748 -0.614 RESID 40 (K): N 117.209 117.209 117.606 -0.397 RESID 40 (K): HA 3.849 3.849 3.837 0.012 RESID 40 (K): CA 56.984 56.984 60.568 -3.584 RESID 40 (K): CB 29.989 29.989 32.011 -2.022 RESID 40 (K): H 8.091 8.091 8.335 -0.244 RESID 41 (E): N 119.521 119.521 119.671 -0.150 RESID 41 (E): HA 3.954 3.954 3.900 0.054 RESID 41 (E): CA 55.902 55.902 58.978 -3.076 RESID 41 (E): CB 25.922 25.922 28.605 -2.683 RESID 41 (E): H 6.674 6.674 7.364 -0.690 RESID 42 (L): N 117.269 117.269 120.055 -2.786 RESID 42 (L): HA 3.887 3.887 4.168 -0.281 RESID 42 (L): CA 55.840 55.840 58.102 -2.262 RESID 42 (L): CB 39.838 39.838 41.056 -1.218 RESID 42 (L): H 7.866 7.866 8.366 -0.500 RESID 43 (K): N 117.633 117.633 119.539 -1.906 RESID 43 (K): HA 3.969 3.969 4.355 -0.386 RESID 43 (K): CA 56.007 56.007 59.435 -3.428 RESID 43 (K): CB 30.092 30.092 32.322 -2.230 RESID 43 (K): H 8.458 8.458 8.465 -0.007 RESID 44 (E): N 120.906 120.906 119.599 1.307 RESID 44 (E): HA 3.843 3.843 4.061 -0.218 RESID 44 (E): CA 56.955 56.955 58.930 -1.975 RESID 44 (E): CB 26.855 26.855 29.360 -2.505 RESID 44 (E): H 8.013 8.013 8.105 -0.092 RESID 45 (Q): N 113.584 113.584 117.502 -3.918 RESID 45 (Q): HA 4.138 4.138 4.112 0.026 RESID 45 (Q): CA 58.177 58.177 58.433 -0.256 RESID 45 (Q): CB 27.536 27.536 29.777 -2.241 RESID 45 (Q): H 7.665 7.665 8.012 -0.347 RESID 46 (L): N 114.594 114.594 115.075 -0.481 RESID 46 (L): HA 4.470 4.470 4.249 0.221 RESID 46 (L): CA 51.929 51.929 55.006 -3.077 RESID 46 (L): CB 39.636 39.636 42.884 -3.248 RESID 46 (L): H 8.652 8.652 8.087 0.565 RESID 47 (G): N 110.084 110.084 106.043 4.041 RESID 47 (G): CA 41.839 41.839 44.238 -2.399 RESID 47 (G): H 7.642 7.642 7.377 0.265 RESID 48 (E): N 118.535 118.535 121.104 -2.569 RESID 48 (E): HA 3.712 3.712 4.063 -0.351 RESID 48 (E): CA 56.422 56.422 58.738 -2.316 RESID 48 (E): CB 27.465 27.465 29.769 -2.304 RESID 48 (E): H 8.348 8.348 8.802 -0.454 RESID 49 (E): N 114.460 114.460 116.996 -2.536 RESID 49 (E): HA 4.373 4.373 4.319 0.054 RESID 49 (E): CA 54.413 54.413 56.431 -2.018 RESID 49 (E): CB 25.961 25.961 27.429 -1.468 RESID 49 (E): H 8.498 8.498 8.519 -0.021 RESID 50 (I): N 121.524 121.524 121.326 0.198 RESID 50 (I): HA 4.102 4.102 4.059 0.043 RESID 50 (I): CA 57.703 57.703 60.883 -3.179 RESID 50 (I): CB 35.737 35.737 39.372 -3.635 RESID 50 (I): H 7.617 7.617 7.825 -0.208 RESID 51 (D): N 119.881 119.881 121.583 -1.702 RESID 51 (D): HA 4.300 4.300 4.568 -0.268 RESID 51 (D): CA 53.532 53.532 57.564 -4.032 RESID 51 (D): CB 37.198 37.198 40.103 -2.905 RESID 51 (D): H 7.926 7.926 7.722 0.204 RESID 52 (S): N 113.164 113.164 113.054 0.110 RESID 52 (S): HA 4.403 4.403 4.220 0.183 RESID 52 (S): CA 56.968 56.968 60.835 -3.867 RESID 52 (S): CB 61.183 61.183 62.904 -1.720 RESID 52 (S): H 7.888 7.888 8.650 -0.762 RESID 53 (K): N 120.411 120.411 118.250 2.161 RESID 53 (K): HA 4.454 4.454 4.349 0.105 RESID 53 (K): CA 53.813 53.813 55.556 -1.743 RESID 53 (K): CB 32.359 32.359 33.193 -0.834 RESID 53 (K): H 7.714 7.714 7.703 0.011 RESID 54 (V): N 116.701 116.701 119.221 -2.520 RESID 54 (V): HA 4.467 4.467 3.901 0.566 RESID 54 (V): CA 59.565 59.565 62.321 -2.756 RESID 54 (V): CB 30.833 30.833 32.208 -1.375 RESID 54 (V): H 7.041 7.041 7.459 -0.418 RESID 55 (K): N 125.891 125.891 125.328 0.563 RESID 55 (K): HA 4.748 4.748 4.265 0.483 RESID 55 (K): CA 51.602 51.602 56.940 -5.338 RESID 55 (K): CB 33.288 33.288 32.776 0.512 RESID 55 (K): H 9.138 9.138 8.613 0.525 RESID 56 (G): N 109.312 109.312 106.223 3.089 RESID 56 (G): CA 44.716 44.716 44.771 -0.055 RESID 56 (G): H 8.489 8.489 8.225 0.264 RESID 57 (M): N 118.391 118.391 117.203 1.188 RESID 57 (M): HA 4.930 4.930 4.199 0.731 RESID 57 (M): CA 53.906 53.906 57.168 -3.262 RESID 57 (M): CB 30.841 30.841 32.966 -2.125 RESID 57 (M): H 8.039 8.039 7.896 0.143 RESID 58 (V): N 124.257 124.257 115.897 8.360 RESID 58 (V): HA 4.449 4.449 4.758 -0.309 RESID 58 (V): CA 57.050 57.050 60.703 -3.652 RESID 58 (V): CB 33.856 33.856 34.540 -0.684 RESID 58 (V): H 8.780 8.780 8.766 0.014 RESID 59 (F): N 120.512 120.512 121.570 -1.058 RESID 59 (F): HA 4.975 4.975 4.599 0.376 RESID 59 (F): CA 56.564 56.564 58.950 -2.386 RESID 59 (F): CB 37.690 37.690 40.139 -2.450 RESID 59 (F): H 8.432 8.432 8.522 -0.090 RESID 60 (L): N 120.934 120.934 122.261 -1.327 RESID 60 (L): HA 4.376 4.376 4.706 -0.330 RESID 60 (L): CA 51.227 51.227 53.514 -2.287 RESID 60 (L): CB 40.525 40.525 43.451 -2.926 RESID 60 (L): H 8.291 8.291 8.528 -0.237 RESID 61 (K): N 122.117 122.117 121.235 0.882 RESID 61 (K): HA 3.981 3.981 4.122 -0.141 RESID 61 (K): CA 55.543 55.543 57.449 -1.906 RESID 61 (K): CB 29.642 29.642 32.865 -3.223 RESID 61 (K): H 8.371 8.371 8.370 0.001 RESID 62 (G): N 114.590 114.590 113.020 1.570 RESID 62 (G): CA 42.972 42.972 44.723 -1.751 RESID 62 (G): H 8.870 8.870 8.383 0.487 RESID 63 (K): N 111.406 111.406 120.359 -8.953 RESID 63 (K): H 8.129 8.129 8.379 -0.250 RESID 64 (L): HA 4.466 4.466 5.031 -0.565 RESID 64 (L): CA 52.271 52.271 54.197 -1.926 RESID 64 (L): CB 38.456 38.456 42.625 -4.169 RESID 65 (G): N 105.164 105.164 104.460 0.704 RESID 65 (G): CA 42.592 42.592 45.281 -2.689 RESID 65 (G): H 7.375 7.375 7.471 -0.096 RESID 66 (V): N 111.490 111.490 112.188 -0.698 RESID 66 (V): HA 5.391 5.391 4.923 0.468 RESID 66 (V): CA 56.267 56.267 59.429 -3.162 RESID 66 (V): CB 34.051 34.051 35.314 -1.263 RESID 66 (V): H 9.127 9.127 8.371 0.756 RESID 67 (C): N 116.847 116.847 117.300 -0.453 RESID 67 (C): HA 5.494 5.494 4.965 0.529 RESID 67 (C): CA 52.870 52.870 57.321 -4.451 RESID 67 (C): CB 28.485 28.485 32.247 -3.762 RESID 67 (C): H 8.914 8.914 8.565 0.349 RESID 68 (F): N 116.013 116.013 117.520 -1.507 RESID 68 (F): HA 4.640 4.640 4.903 -0.263 RESID 68 (F): CA 53.636 53.636 55.345 -1.709 RESID 68 (F): CB 36.964 36.964 40.888 -3.924 RESID 68 (F): H 8.118 8.118 8.503 -0.385 RESID 69 (D): N 119.562 119.562 120.103 -0.541 RESID 69 (D): HA 5.737 5.737 5.656 0.081 RESID 69 (D): CA 50.163 50.163 53.976 -3.813 RESID 69 (D): CB 40.589 40.589 43.339 -2.750 RESID 69 (D): H 8.999 8.999 8.527 0.472 RESID 70 (V): N 114.283 114.283 117.198 -2.915 RESID 70 (V): HA 5.334 5.334 4.819 0.515 RESID 70 (V): CA 54.964 54.964 57.794 -2.829 RESID 70 (V): CB 31.536 31.536 34.346 -2.810 RESID 70 (V): H 8.913 8.913 9.001 -0.088 RESID 71 (P): HA 4.227 4.227 3.387 0.840 RESID 71 (P): CA 59.838 59.838 61.843 -2.006 RESID 71 (P): CB 29.473 29.473 31.743 -2.270 RESID 72 (T): N 121.039 121.039 119.289 1.750 RESID 72 (T): HA 3.597 3.597 3.744 -0.147 RESID 72 (T): CA 63.671 63.671 67.068 -3.397 RESID 72 (T): CB 65.826 65.826 68.354 -2.528 RESID 72 (T): H 8.235 8.235 8.200 0.035 RESID 73 (A): N 120.196 120.196 121.990 -1.794 RESID 73 (A): HA 4.143 4.143 4.133 0.010 RESID 73 (A): CA 51.471 51.471 54.137 -2.666 RESID 73 (A): CB 16.095 16.095 18.118 -2.023 RESID 73 (A): H 8.466 8.466 8.358 0.108 RESID 74 (S): N 112.214 112.214 114.288 -2.074 RESID 74 (S): HA 4.552 4.552 4.277 0.275 RESID 74 (S): CA 57.492 57.492 61.034 -3.542 RESID 74 (S): CB 62.101 62.101 63.502 -1.401 RESID 74 (S): H 8.019 8.019 7.637 0.382 RESID 75 (V): N 121.652 121.652 122.847 -1.195 RESID 75 (V): HA 3.255 3.255 3.684 -0.429 RESID 75 (V): CA 65.007 65.007 66.247 -1.240 RESID 75 (V): CB 29.350 29.350 31.587 -2.237 RESID 75 (V): H 7.222 7.222 7.694 -0.472 RESID 76 (T): N 113.812 113.812 111.502 2.310 RESID 76 (T): HA 3.963 3.963 4.109 -0.146 RESID 76 (T): CA 63.804 63.804 64.386 -0.582 RESID 76 (T): CB 65.567 65.567 68.290 -2.723 RESID 76 (T): H 8.107 8.107 7.588 0.519 RESID 77 (E): N 121.634 121.634 119.464 2.170 RESID 77 (E): HA 4.033 4.033 4.504 -0.471 RESID 77 (E): CA 56.356 56.356 56.074 0.282 RESID 77 (E): CB 27.032 27.032 30.899 -3.867 RESID 77 (E): H 7.737 7.737 7.918 -0.181 RESID 78 (I): N 119.383 119.383 119.252 0.131 RESID 78 (I): HA 3.611 3.611 3.945 -0.334 RESID 78 (I): CA 63.089 63.089 63.897 -0.808 RESID 78 (I): CB 35.616 35.616 39.319 -3.704 RESID 78 (I): H 7.694 7.694 7.818 -0.124 RESID 79 (Q): N 116.015 116.015 119.846 -3.831 RESID 79 (Q): HA 3.928 3.928 4.048 -0.120 RESID 79 (Q): CA 56.668 56.668 59.533 -2.865 RESID 79 (Q): CB 26.407 26.407 28.364 -1.957 RESID 79 (Q): H 8.319 8.319 7.741 0.578 RESID 80 (E): N 116.824 116.824 117.592 -0.768 RESID 80 (E): HA 4.067 4.067 4.109 -0.042 RESID 80 (E): CA 55.591 55.591 58.733 -3.142 RESID 80 (E): CB 27.429 27.429 28.813 -1.384 RESID 80 (E): H 7.884 7.884 8.618 -0.734 RESID 81 (K): N 118.113 118.113 115.913 2.200 RESID 81 (K): HA 4.194 4.194 4.432 -0.238 RESID 81 (K): CA 54.843 54.843 56.018 -1.175 RESID 81 (K): CB 32.776 32.776 34.452 -1.676 RESID 81 (K): H 7.396 7.396 7.757 -0.361 RESID 82 (W): N 119.572 119.572 121.770 -2.198 RESID 82 (W): HA 4.112 4.112 4.560 -0.448 RESID 82 (W): CA 55.919 55.919 58.366 -2.447 RESID 82 (W): CB 27.453 27.453 30.122 -2.669 RESID 82 (W): H 7.966 7.966 7.707 0.259 RESID 83 (H): N 126.139 126.139 123.366 2.773 RESID 83 (H): HA 4.664 4.664 4.706 -0.042 RESID 83 (H): CA 51.655 51.655 55.744 -4.089 RESID 83 (H): CB 28.017 28.017 32.576 -4.559 RESID 83 (H): H 8.566 8.566 8.585 -0.019 RESID 84 (D): N 125.751 125.751 119.034 6.717 RESID 84 (D): HA 4.999 4.999 4.532 0.467 RESID 84 (D): CA 52.619 52.619 55.394 -2.775 RESID 84 (D): CB 39.741 39.741 40.932 -1.191 RESID 84 (D): H 8.913 8.913 6.951 1.962 RESID 85 (S): N 116.332 116.332 119.089 -2.757 RESID 85 (S): HA 4.924 4.924 4.736 0.188 RESID 85 (S): CA 53.657 53.657 56.816 -3.159 RESID 85 (S): CB 64.982 64.982 65.667 -0.685 RESID 85 (S): H 9.621 9.621 8.375 1.246 RESID 86 (R): N 118.680 118.680 122.229 -3.549 RESID 86 (R): HA 4.058 4.058 4.219 -0.161 RESID 86 (R): CA 55.847 55.847 58.821 -2.974 RESID 86 (R): CB 27.132 27.132 29.981 -2.849 RESID 86 (R): H 8.695 8.695 8.939 -0.244 RESID 87 (R): N 117.323 117.323 117.067 0.256 RESID 87 (R): HA 4.276 4.276 4.431 -0.155 RESID 87 (R): CA 53.989 53.989 55.684 -1.695 RESID 87 (R): CB 29.582 29.582 31.904 -2.322 RESID 87 (R): H 7.710 7.710 8.374 -0.664 RESID 88 (W): N 115.976 115.976 119.066 -3.090 RESID 88 (W): HA 5.877 5.877 5.150 0.727 RESID 88 (W): CA 52.411 52.411 56.649 -4.238 RESID 88 (W): CB 32.110 32.110 32.683 -0.573 RESID 88 (W): H 7.374 7.374 7.871 -0.497 RESID 89 (Q): N 118.426 118.426 119.045 -0.619 RESID 89 (Q): HA 5.527 5.527 5.107 0.420 RESID 89 (Q): CA 52.665 52.665 54.968 -2.304 RESID 89 (Q): CB 29.926 29.926 32.282 -2.356 RESID 89 (Q): H 8.803 8.803 8.812 -0.009 RESID 90 (L): N 127.680 127.680 121.428 6.252 RESID 90 (L): HA 5.229 5.229 4.629 0.600 RESID 90 (L): CA 50.846 50.846 53.076 -2.230 RESID 90 (L): CB 39.965 39.965 44.009 -4.044 RESID 90 (L): H 8.518 8.518 8.301 0.217 RESID 91 (S): N 121.513 121.513 114.969 6.544 RESID 91 (S): HA 4.639 4.639 4.592 0.047 RESID 91 (S): CA 54.241 54.241 57.902 -3.661 RESID 91 (S): CB 63.274 63.274 64.480 -1.206 RESID 91 (S): H 8.979 8.979 8.150 0.829 RESID 92 (V): N 120.290 120.290 120.096 0.194 RESID 92 (V): HA 4.116 4.116 4.130 -0.014 RESID 92 (V): CA 59.889 59.889 60.457 -0.568 RESID 92 (V): CB 30.225 30.225 35.291 -5.066 RESID 92 (V): H 8.277 8.277 8.240 0.037 RESID 93 (A): N 130.076 130.076 127.971 2.105 RESID 93 (A): HA 4.179 4.179 4.310 -0.131 RESID 93 (A): CA 50.193 50.193 52.800 -2.607 RESID 93 (A): CB 16.620 16.620 19.070 -2.450 RESID 93 (A): H 8.521 8.521 8.305 0.216 RESID 94 (T): N 113.705 113.705 114.155 -0.450 RESID 94 (T): HA 4.190 4.190 4.370 -0.180 RESID 94 (T): CA 65.409 65.409 63.508 1.901 RESID 94 (T): CB 67.702 67.702 69.081 -1.379 RESID 94 (T): H 8.099 8.099 8.505 -0.406 N HA C CA CB H RESID 4 (S): 3.299 0.045 ----- -4.319 -2.657 0.524 RESID 5 (G): 0.186 ----- ----- -2.944 ----- -0.254 RESID 6 (A): 1.078 -0.477 ----- -2.131 -2.428 0.089 RESID 7 (T): 1.411 -0.000 ----- -4.087 -1.526 -0.005 RESID 8 (S): -0.979 -0.076 ----- -2.647 -2.278 0.169 RESID 9 (V): 2.647 -0.028 ----- -3.564 -1.495 -0.658 RESID 10 (D): 4.180 -0.359 ----- -2.087 -2.433 0.272 RESID 11 (Q): 2.763 -0.461 ----- -1.426 -4.806 0.555 RESID 12 (R): -0.929 -0.725 ----- 3.723 -3.746 -0.383 RESID 13 (S): 8.397 -0.392 ----- -1.045 -5.104 0.378 RESID 14 (L): -8.489 -0.186 ----- -2.622 -0.376 -0.573 RESID 15 (I): 6.314 -0.362 ----- -1.810 -2.180 0.351 RESID 16 (N): -2.928 0.208 ----- ----- -1.805 -0.155 RESID 17 (S): 2.710 -0.210 ----- -2.865 -1.447 0.391 RESID 18 (N): 0.259 -0.111 ----- ----- -3.261 -0.018 RESID 19 (V): 0.918 -0.404 ----- -0.935 -2.897 0.430 RESID 20 (G): -4.282 ----- ----- -3.410 ----- 0.139 RESID 21 (F): -1.015 -0.349 ----- -2.845 -2.637 -0.259 RESID 22 (V): -0.005 -0.098 ----- -3.098 -2.458 0.238 RESID 23 (T): 2.795 0.041 ----- -2.987 -2.632 0.004 RESID 24 (M): 2.874 0.179 ----- -3.474 -3.197 0.316 RESID 25 (I): -0.854 -0.072 ----- -2.106 -2.550 0.780 RESID 26 (L): 6.375 0.501 ----- -2.908 -4.543 0.403 RESID 27 (Q): 3.794 -0.367 ----- ----- -3.747 1.198 RESID 28 (C): 5.937 0.150 ----- -2.220 -0.669 0.019 RESID 29 (S): 4.685 -0.410 ----- -1.623 -2.241 0.221 RESID 30 (I): 3.828 0.014 ----- -2.583 -1.298 0.465 RESID 31 (E): -3.011 -0.722 ----- -2.437 -2.713 -0.519 RESID 32 (M): -0.685 -0.048 ----- -2.555 0.690 -0.345 RESID 33 (P): ----- -0.169 ----- -2.361 -2.012 ----- RESID 34 (N): -5.491 -0.257 ----- -1.973 -2.705 -0.691 RESID 35 (I): -0.100 0.153 ----- -1.572 -2.134 0.153 RESID 36 (S): 3.835 -0.030 ----- -2.254 -2.658 0.492 RESID 37 (Y): 0.095 0.029 ----- -3.491 -1.954 -0.158 RESID 38 (A): -0.982 0.080 ----- -3.079 -1.540 -0.541 RESID 39 (W): -3.082 -0.015 ----- -3.255 -1.526 -0.614 RESID 40 (K): -0.397 0.012 ----- -3.584 -2.022 -0.244 RESID 41 (E): -0.150 0.054 ----- -3.076 -2.683 -0.690 RESID 42 (L): -2.786 -0.281 ----- -2.262 -1.218 -0.500 RESID 43 (K): -1.906 -0.386 ----- -3.428 -2.230 -0.007 RESID 44 (E): 1.307 -0.218 ----- -1.975 -2.505 -0.092 RESID 45 (Q): -3.918 0.026 ----- -0.256 -2.241 -0.347 RESID 46 (L): -0.481 0.221 ----- -3.077 -3.248 0.565 RESID 47 (G): 4.041 ----- ----- -2.399 ----- 0.265 RESID 48 (E): -2.569 -0.351 ----- -2.316 -2.304 -0.454 RESID 49 (E): -2.536 0.054 ----- -2.018 -1.468 -0.021 RESID 50 (I): 0.198 0.043 ----- -3.179 -3.635 -0.208 RESID 51 (D): -1.702 -0.268 ----- -4.032 -2.905 0.204 RESID 52 (S): 0.110 0.183 ----- -3.867 -1.720 -0.762 RESID 53 (K): 2.161 0.105 ----- -1.743 -0.834 0.011 RESID 54 (V): -2.520 0.566 ----- -2.756 -1.375 -0.418 RESID 55 (K): 0.563 0.483 ----- -5.338 0.512 0.525 RESID 56 (G): 3.089 ----- ----- -0.055 ----- 0.264 RESID 57 (M): 1.188 0.731 ----- -3.262 -2.125 0.143 RESID 58 (V): 8.360 -0.309 ----- -3.652 -0.684 0.014 RESID 59 (F): -1.058 0.376 ----- -2.386 -2.450 -0.090 RESID 60 (L): -1.327 -0.330 ----- -2.287 -2.926 -0.237 RESID 61 (K): 0.882 -0.141 ----- -1.906 -3.223 0.001 RESID 62 (G): 1.570 ----- ----- -1.751 ----- 0.487 RESID 63 (K): -8.953 ----- ----- ----- ----- -0.250 RESID 64 (L): ----- -0.565 ----- -1.926 -4.169 ----- RESID 65 (G): 0.704 ----- ----- -2.689 ----- -0.096 RESID 66 (V): -0.698 0.468 ----- -3.162 -1.263 0.756 RESID 67 (C): -0.453 0.529 ----- -4.451 -3.762 0.349 RESID 68 (F): -1.507 -0.263 ----- -1.709 -3.924 -0.385 RESID 69 (D): -0.541 0.081 ----- -3.813 -2.750 0.472 RESID 70 (V): -2.915 0.515 ----- -2.829 -2.810 -0.088 RESID 71 (P): ----- 0.840 ----- -2.006 -2.270 ----- RESID 72 (T): 1.750 -0.147 ----- -3.397 -2.528 0.035 RESID 73 (A): -1.794 0.010 ----- -2.666 -2.023 0.108 RESID 74 (S): -2.074 0.275 ----- -3.542 -1.401 0.382 RESID 75 (V): -1.195 -0.429 ----- -1.240 -2.237 -0.472 RESID 76 (T): 2.310 -0.146 ----- -0.582 -2.723 0.519 RESID 77 (E): 2.170 -0.471 ----- 0.282 -3.867 -0.181 RESID 78 (I): 0.131 -0.334 ----- -0.808 -3.704 -0.124 RESID 79 (Q): -3.831 -0.120 ----- -2.865 -1.957 0.578 RESID 80 (E): -0.768 -0.042 ----- -3.142 -1.384 -0.734 RESID 81 (K): 2.200 -0.238 ----- -1.175 -1.676 -0.361 RESID 82 (W): -2.198 -0.448 ----- -2.447 -2.669 0.259 RESID 83 (H): 2.773 -0.042 ----- -4.089 -4.559 -0.019 RESID 84 (D): 6.717 0.467 ----- -2.775 -1.191 1.962 RESID 85 (S): -2.757 0.188 ----- -3.159 -0.685 1.246 RESID 86 (R): -3.549 -0.161 ----- -2.974 -2.849 -0.244 RESID 87 (R): 0.256 -0.155 ----- -1.695 -2.322 -0.664 RESID 88 (W): -3.090 0.727 ----- -4.238 -0.573 -0.497 RESID 89 (Q): -0.619 0.420 ----- -2.304 -2.356 -0.009 RESID 90 (L): 6.252 0.600 ----- -2.230 -4.044 0.217 RESID 91 (S): 6.544 0.047 ----- -3.661 -1.206 0.829 RESID 92 (V): 0.194 -0.014 ----- -0.568 -5.066 0.037 RESID 93 (A): 2.105 -0.131 ----- -2.607 -2.450 0.216 RESID 94 (T): -0.450 -0.180 ----- 1.901 -1.379 -0.406 DATA CS_STAT_INFO N RMS: 3.440 ppm Count: 89 Average Difference: -0.504 +/- 3.422 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 85 Average Difference: 0.042 +/- 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: 2.760 ppm Count: 88 Average Difference: 2.435 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 2.627 ppm Count: 85 Average Difference: 2.370 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 89 Average Difference: -0.047 +/- 0.473 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 127.761 -4.139 RESID 3 (I): HA 4.115 4.115 4.547 -0.432 RESID 3 (I): CA 58.302 58.302 61.619 -3.317 RESID 3 (I): CB 36.212 36.212 37.188 -0.976 RESID 3 (I): H 8.271 8.271 8.739 -0.468 RESID 4 (S): N 120.605 120.605 118.324 2.281 RESID 4 (S): HA 4.368 4.368 4.754 -0.386 RESID 4 (S): CA 55.796 55.796 58.080 -2.284 RESID 4 (S): CB 60.945 60.945 65.635 -4.690 RESID 4 (S): H 8.425 8.425 8.156 0.269 RESID 5 (G): N 111.455 111.455 109.195 2.260 RESID 5 (G): CA 42.781 42.781 46.085 -3.304 RESID 5 (G): H 8.406 8.406 8.599 -0.193 RESID 6 (A): N 123.660 123.660 122.677 0.983 RESID 6 (A): HA 4.319 4.319 4.501 -0.182 RESID 6 (A): CA 49.894 49.894 52.472 -2.578 RESID 6 (A): CB 16.928 16.928 18.914 -1.986 RESID 6 (A): H 8.103 8.103 8.219 -0.116 RESID 7 (T): N 113.014 113.014 111.929 1.085 RESID 7 (T): HA 4.309 4.309 4.618 -0.309 RESID 7 (T): CA 58.886 58.886 61.047 -2.161 RESID 7 (T): CB 67.461 67.461 70.154 -2.693 RESID 7 (T): H 8.108 8.108 7.543 0.565 RESID 8 (S): N 118.032 118.032 116.189 1.843 RESID 8 (S): HA 4.434 4.434 4.535 -0.101 RESID 8 (S): CA 55.537 55.537 58.291 -2.755 RESID 8 (S): CB 61.305 61.305 63.638 -2.333 RESID 8 (S): H 8.222 8.222 8.299 -0.077 RESID 9 (V): N 121.129 121.129 120.471 0.658 RESID 9 (V): HA 4.022 4.022 4.433 -0.411 RESID 9 (V): CA 60.014 60.014 61.753 -1.739 RESID 9 (V): CB 30.139 30.139 33.265 -3.126 RESID 9 (V): H 8.098 8.098 8.169 -0.071 RESID 10 (D): N 123.102 123.102 123.987 -0.885 RESID 10 (D): HA 4.503 4.503 4.754 -0.251 RESID 10 (D): CA 51.635 51.635 54.384 -2.749 RESID 10 (D): CB 38.671 38.671 41.242 -2.571 RESID 10 (D): H 8.242 8.242 8.693 -0.451 RESID 11 (Q): N 121.449 121.449 119.172 2.277 RESID 11 (Q): HA 4.165 4.165 4.565 -0.400 RESID 11 (Q): CA 53.773 53.773 55.263 -1.490 RESID 11 (Q): CB 26.558 26.558 31.614 -5.056 RESID 11 (Q): H 8.247 8.247 7.972 0.275 RESID 12 (R): N 121.029 121.029 121.504 -0.475 RESID 12 (R): HA 4.227 4.227 4.316 -0.089 RESID 12 (R): CA 59.634 59.634 57.468 2.166 RESID 12 (R): CB 28.284 28.284 31.155 -2.871 RESID 12 (R): H 8.215 8.215 8.720 -0.505 RESID 13 (S): N 121.168 121.168 110.364 10.804 RESID 13 (S): HA 4.327 4.327 4.607 -0.280 RESID 13 (S): CA 56.317 56.317 56.926 -0.609 RESID 13 (S): CB 61.153 61.153 65.771 -4.618 RESID 13 (S): H 8.483 8.483 7.849 0.634 RESID 14 (L): N 115.731 115.731 123.516 -7.785 RESID 14 (L): HA 4.247 4.247 4.267 -0.020 RESID 14 (L): CA 52.873 52.873 56.193 -3.320 RESID 14 (L): CB 39.689 39.689 40.725 -1.036 RESID 14 (L): H 8.124 8.124 8.683 -0.559 RESID 15 (I): N 119.991 119.991 113.698 6.293 RESID 15 (I): HA 3.997 3.997 4.325 -0.328 RESID 15 (I): CA 58.840 58.840 60.567 -1.727 RESID 15 (I): CB 36.205 36.205 38.071 -1.866 RESID 15 (I): H 7.859 7.859 7.510 0.349 RESID 16 (N): N 120.780 120.780 122.356 -1.576 RESID 16 (N): HA 4.713 4.713 4.516 0.197 RESID 16 (N): CB 36.453 36.453 38.977 -2.524 RESID 16 (N): H 8.014 8.014 8.636 -0.622 RESID 17 (S): N 115.640 115.640 112.662 2.978 RESID 17 (S): HA 4.300 4.300 4.529 -0.229 RESID 17 (S): CA 56.001 56.001 57.952 -1.951 RESID 17 (S): CB 60.894 60.894 64.033 -3.139 RESID 17 (S): H 8.121 8.121 8.307 -0.186 RESID 18 (N): N 121.876 121.876 118.701 3.175 RESID 18 (N): HA 4.731 4.731 4.916 -0.185 RESID 18 (N): CB 36.293 36.293 40.908 -4.615 RESID 18 (N): H 8.376 8.376 7.948 0.428 RESID 19 (V): N 120.480 120.480 123.436 -2.956 RESID 19 (V): HA 4.029 4.029 4.275 -0.246 RESID 19 (V): CA 60.348 60.348 61.288 -0.940 RESID 19 (V): CB 29.903 29.903 32.935 -3.032 RESID 19 (V): H 8.022 8.022 8.464 -0.442 RESID 20 (G): N 112.265 112.265 110.541 1.724 RESID 20 (G): CA 42.698 42.698 45.327 -2.629 RESID 20 (G): H 8.567 8.567 7.947 0.620 RESID 21 (F): N 119.701 119.701 119.737 -0.036 RESID 21 (F): HA 5.133 5.133 5.232 -0.099 RESID 21 (F): CA 54.358 54.358 57.153 -2.795 RESID 21 (F): CB 40.894 40.894 43.257 -2.363 RESID 21 (F): H 7.917 7.917 7.962 -0.045 RESID 22 (V): N 120.733 120.733 120.117 0.616 RESID 22 (V): HA 4.261 4.261 4.464 -0.203 RESID 22 (V): CA 57.972 57.972 60.611 -2.639 RESID 22 (V): CB 33.078 33.078 36.208 -3.130 RESID 22 (V): H 9.221 9.221 9.179 0.042 RESID 23 (T): N 123.388 123.388 121.501 1.887 RESID 23 (T): HA 4.967 4.967 5.010 -0.043 RESID 23 (T): CA 59.731 59.731 62.713 -2.982 RESID 23 (T): CB 66.715 66.715 70.043 -3.328 RESID 23 (T): H 8.403 8.403 8.591 -0.188 RESID 24 (M): N 125.957 125.957 121.210 4.747 RESID 24 (M): HA 4.702 4.702 4.943 -0.241 RESID 24 (M): CA 51.056 51.056 54.021 -2.965 RESID 24 (M): CB 32.115 32.115 36.535 -4.420 RESID 24 (M): H 9.289 9.289 8.753 0.536 RESID 25 (I): N 117.652 117.652 119.192 -1.540 RESID 25 (I): HA 4.399 4.399 4.289 0.110 RESID 25 (I): CA 56.759 56.759 59.087 -2.328 RESID 25 (I): CB 37.870 37.870 39.736 -1.865 RESID 25 (I): H 8.572 8.572 7.890 0.682 RESID 26 (L): N 130.281 130.281 127.329 2.952 RESID 26 (L): HA 5.214 5.214 4.603 0.611 RESID 26 (L): CA 50.111 50.111 53.911 -3.800 RESID 26 (L): CB 41.363 41.363 44.351 -2.988 RESID 26 (L): H 8.901 8.901 8.859 0.042 RESID 27 (Q): N 125.400 125.400 122.297 3.103 RESID 27 (Q): HA 4.773 4.773 4.935 -0.162 RESID 27 (Q): CB 29.511 29.511 32.480 -2.969 RESID 27 (Q): H 9.330 9.330 8.204 1.126 RESID 28 (C): N 124.065 124.065 120.539 3.526 RESID 28 (C): HA 5.123 5.123 4.963 0.160 RESID 28 (C): CA 53.035 53.035 55.363 -2.328 RESID 28 (C): CB 29.179 29.179 29.738 -0.559 RESID 28 (C): H 8.585 8.585 8.033 0.552 RESID 29 (S): N 121.076 121.076 116.260 4.816 RESID 29 (S): HA 4.160 4.160 4.383 -0.223 RESID 29 (S): CA 57.073 57.073 59.918 -2.845 RESID 29 (S): CB 60.725 60.725 63.592 -2.867 RESID 29 (S): H 8.519 8.519 8.229 0.290 RESID 30 (I): N 117.987 117.987 114.729 3.258 RESID 30 (I): HA 4.308 4.308 4.371 -0.063 RESID 30 (I): CA 56.581 56.581 58.678 -2.097 RESID 30 (I): CB 39.391 39.391 41.060 -1.669 RESID 30 (I): H 7.343 7.343 6.968 0.375 RESID 31 (E): N 119.585 119.585 120.933 -1.348 RESID 31 (E): HA 3.678 3.678 4.331 -0.653 RESID 31 (E): CA 54.224 54.224 56.694 -2.470 RESID 31 (E): CB 27.361 27.361 30.467 -3.106 RESID 31 (E): H 7.901 7.901 8.420 -0.519 RESID 32 (M): N 126.504 126.504 123.267 3.237 RESID 32 (M): HA 4.297 4.297 4.579 -0.282 RESID 32 (M): CA 50.919 50.919 52.444 -1.524 RESID 32 (M): CB 32.696 32.696 32.884 -0.188 RESID 32 (M): H 8.406 8.406 8.335 0.071 RESID 33 (P): HA 4.191 4.191 4.382 -0.191 RESID 33 (P): CA 61.767 61.767 64.028 -2.261 RESID 33 (P): CB 30.026 30.026 32.193 -2.167 RESID 34 (N): N 107.313 107.313 114.917 -7.604 RESID 34 (N): HA 4.816 4.816 5.028 -0.212 RESID 34 (N): CA 49.972 49.972 51.957 -1.985 RESID 34 (N): CB 38.137 38.137 41.136 -2.999 RESID 34 (N): H 7.077 7.077 7.985 -0.908 RESID 35 (I): N 122.015 122.015 123.965 -1.950 RESID 35 (I): HA 3.943 3.943 3.782 0.161 RESID 35 (I): CA 61.775 61.775 64.151 -2.376 RESID 35 (I): CB 36.390 36.390 38.617 -2.227 RESID 35 (I): H 9.109 9.109 9.253 -0.144 RESID 36 (S): N 119.851 119.851 115.594 4.257 RESID 36 (S): HA 4.366 4.366 4.422 -0.056 RESID 36 (S): CA 59.274 59.274 61.255 -1.982 RESID 36 (S): CB 59.818 59.818 62.257 -2.439 RESID 36 (S): H 8.936 8.936 8.360 0.576 RESID 37 (Y): N 122.338 122.338 121.375 0.963 RESID 37 (Y): HA 4.203 4.203 4.151 0.052 RESID 37 (Y): CA 59.185 59.185 62.667 -3.482 RESID 37 (Y): CB 36.393 36.393 38.339 -1.946 RESID 37 (Y): H 7.808 7.808 8.341 -0.533 RESID 38 (A): N 120.761 120.761 121.428 -0.667 RESID 38 (A): HA 3.871 3.871 4.048 -0.177 RESID 38 (A): CA 51.797 51.797 54.958 -3.161 RESID 38 (A): CB 16.656 16.656 17.861 -1.205 RESID 38 (A): H 7.364 7.364 7.841 -0.477 RESID 39 (W): N 115.813 115.813 118.578 -2.765 RESID 39 (W): HA 4.076 4.076 4.182 -0.106 RESID 39 (W): CA 57.730 57.730 60.228 -2.498 RESID 39 (W): CB 27.712 27.712 29.340 -1.627 RESID 39 (W): H 7.134 7.134 7.706 -0.572 RESID 40 (K): N 117.209 117.209 119.318 -2.109 RESID 40 (K): HA 3.849 3.849 3.914 -0.065 RESID 40 (K): CA 56.984 56.984 60.550 -3.566 RESID 40 (K): CB 29.989 29.989 32.080 -2.091 RESID 40 (K): H 8.091 8.091 8.177 -0.086 RESID 41 (E): N 119.521 119.521 119.344 0.177 RESID 41 (E): HA 3.954 3.954 3.868 0.086 RESID 41 (E): CA 55.902 55.902 59.172 -3.270 RESID 41 (E): CB 25.922 25.922 28.723 -2.801 RESID 41 (E): H 6.674 6.674 7.368 -0.694 RESID 42 (L): N 117.269 117.269 120.153 -2.884 RESID 42 (L): HA 3.887 3.887 4.179 -0.292 RESID 42 (L): CA 55.840 55.840 58.229 -2.389 RESID 42 (L): CB 39.838 39.838 41.652 -1.814 RESID 42 (L): H 7.866 7.866 8.033 -0.167 RESID 43 (K): N 117.633 117.633 119.487 -1.854 RESID 43 (K): HA 3.969 3.969 4.286 -0.317 RESID 43 (K): CA 56.007 56.007 59.605 -3.598 RESID 43 (K): CB 30.092 30.092 32.289 -2.197 RESID 43 (K): H 8.458 8.458 8.301 0.157 RESID 44 (E): N 120.906 120.906 118.837 2.069 RESID 44 (E): HA 3.843 3.843 4.149 -0.306 RESID 44 (E): CA 56.955 56.955 58.443 -1.488 RESID 44 (E): CB 26.855 26.855 29.646 -2.791 RESID 44 (E): H 8.013 8.013 7.672 0.341 RESID 45 (Q): N 113.584 113.584 117.245 -3.661 RESID 45 (Q): HA 4.138 4.138 4.190 -0.052 RESID 45 (Q): CA 58.177 58.177 58.088 0.089 RESID 45 (Q): CB 27.536 27.536 30.140 -2.604 RESID 45 (Q): H 7.665 7.665 8.135 -0.470 RESID 46 (L): N 114.594 114.594 114.476 0.118 RESID 46 (L): HA 4.470 4.470 4.507 -0.037 RESID 46 (L): CA 51.929 51.929 54.566 -2.637 RESID 46 (L): CB 39.636 39.636 43.247 -3.611 RESID 46 (L): H 8.652 8.652 8.039 0.613 RESID 47 (G): N 110.084 110.084 107.161 2.923 RESID 47 (G): CA 41.839 41.839 44.330 -2.491 RESID 47 (G): H 7.642 7.642 7.474 0.168 RESID 48 (E): N 118.535 118.535 119.843 -1.308 RESID 48 (E): HA 3.712 3.712 4.125 -0.413 RESID 48 (E): CA 56.422 56.422 57.836 -1.414 RESID 48 (E): CB 27.465 27.465 29.839 -2.374 RESID 48 (E): H 8.348 8.348 8.653 -0.305 RESID 49 (E): N 114.460 114.460 116.998 -2.538 RESID 49 (E): HA 4.373 4.373 4.487 -0.114 RESID 49 (E): CA 54.413 54.413 55.670 -1.257 RESID 49 (E): CB 25.961 25.961 28.192 -2.231 RESID 49 (E): H 8.498 8.498 8.326 0.172 RESID 50 (I): N 121.524 121.524 119.715 1.809 RESID 50 (I): HA 4.102 4.102 4.280 -0.178 RESID 50 (I): CA 57.703 57.703 60.812 -3.109 RESID 50 (I): CB 35.737 35.737 39.586 -3.849 RESID 50 (I): H 7.617 7.617 7.825 -0.208 RESID 51 (D): N 119.881 119.881 120.622 -0.741 RESID 51 (D): HA 4.300 4.300 4.104 0.196 RESID 51 (D): CA 53.532 53.532 56.244 -2.712 RESID 51 (D): CB 37.198 37.198 39.810 -2.612 RESID 51 (D): H 7.926 7.926 8.741 -0.815 RESID 52 (S): N 113.164 113.164 114.221 -1.057 RESID 52 (S): HA 4.403 4.403 4.293 0.110 RESID 52 (S): CA 56.968 56.968 60.706 -3.738 RESID 52 (S): CB 61.183 61.183 63.604 -2.421 RESID 52 (S): H 7.888 7.888 8.102 -0.214 RESID 53 (K): N 120.411 120.411 119.922 0.489 RESID 53 (K): HA 4.454 4.454 4.335 0.119 RESID 53 (K): CA 53.813 53.813 56.691 -2.878 RESID 53 (K): CB 32.359 32.359 32.915 -0.556 RESID 53 (K): H 7.714 7.714 7.630 0.084 RESID 54 (V): N 116.701 116.701 118.900 -2.199 RESID 54 (V): HA 4.467 4.467 3.883 0.584 RESID 54 (V): CA 59.565 59.565 63.222 -3.657 RESID 54 (V): CB 30.833 30.833 31.946 -1.113 RESID 54 (V): H 7.041 7.041 7.445 -0.404 RESID 55 (K): N 125.891 125.891 122.815 3.076 RESID 55 (K): HA 4.748 4.748 4.527 0.221 RESID 55 (K): CA 51.602 51.602 54.494 -2.892 RESID 55 (K): CB 33.288 33.288 33.425 -0.137 RESID 55 (K): H 9.138 9.138 8.163 0.975 RESID 56 (G): N 109.312 109.312 109.268 0.044 RESID 56 (G): CA 44.716 44.716 45.613 -0.897 RESID 56 (G): H 8.489 8.489 8.466 0.023 RESID 57 (M): N 118.391 118.391 125.594 -7.203 RESID 57 (M): HA 4.930 4.930 4.586 0.344 RESID 57 (M): CA 53.906 53.906 56.486 -2.580 RESID 57 (M): CB 30.841 30.841 33.764 -2.923 RESID 57 (M): H 8.039 8.039 8.044 -0.005 RESID 58 (V): N 124.257 124.257 120.721 3.536 RESID 58 (V): HA 4.449 4.449 4.718 -0.269 RESID 58 (V): CA 57.050 57.050 60.330 -3.280 RESID 58 (V): CB 33.856 33.856 34.633 -0.777 RESID 58 (V): H 8.780 8.780 8.857 -0.077 RESID 59 (F): N 120.512 120.512 122.672 -2.160 RESID 59 (F): HA 4.975 4.975 4.481 0.494 RESID 59 (F): CA 56.564 56.564 59.752 -3.188 RESID 59 (F): CB 37.690 37.690 39.941 -2.251 RESID 59 (F): H 8.432 8.432 8.542 -0.110 RESID 60 (L): N 120.934 120.934 121.138 -0.204 RESID 60 (L): HA 4.376 4.376 4.638 -0.262 RESID 60 (L): CA 51.227 51.227 53.575 -2.348 RESID 60 (L): CB 40.525 40.525 44.195 -3.670 RESID 60 (L): H 8.291 8.291 8.471 -0.180 RESID 61 (K): N 122.117 122.117 122.869 -0.752 RESID 61 (K): HA 3.981 3.981 4.201 -0.220 RESID 61 (K): CA 55.543 55.543 57.620 -2.077 RESID 61 (K): CB 29.642 29.642 31.935 -2.293 RESID 61 (K): H 8.371 8.371 8.752 -0.381 RESID 62 (G): N 114.590 114.590 111.938 2.652 RESID 62 (G): CA 42.972 42.972 44.585 -1.613 RESID 62 (G): H 8.870 8.870 8.563 0.307 RESID 63 (K): N 111.406 111.406 117.378 -5.972 RESID 63 (K): H 8.129 8.129 7.909 0.220 RESID 64 (L): HA 4.466 4.466 4.800 -0.334 RESID 64 (L): CA 52.271 52.271 54.590 -2.319 RESID 64 (L): CB 38.456 38.456 42.650 -4.194 RESID 65 (G): N 105.164 105.164 103.894 1.270 RESID 65 (G): CA 42.592 42.592 45.186 -2.594 RESID 65 (G): H 7.375 7.375 7.339 0.036 RESID 66 (V): N 111.490 111.490 117.654 -6.164 RESID 66 (V): HA 5.391 5.391 4.747 0.644 RESID 66 (V): CA 56.267 56.267 59.549 -3.282 RESID 66 (V): CB 34.051 34.051 35.482 -1.431 RESID 66 (V): H 9.127 9.127 8.796 0.331 RESID 67 (C): N 116.847 116.847 117.091 -0.244 RESID 67 (C): HA 5.494 5.494 5.148 0.346 RESID 67 (C): CA 52.870 52.870 55.674 -2.804 RESID 67 (C): CB 28.485 28.485 31.669 -3.184 RESID 67 (C): H 8.914 8.914 9.029 -0.115 RESID 68 (F): N 116.013 116.013 114.538 1.475 RESID 68 (F): HA 4.640 4.640 4.931 -0.291 RESID 68 (F): CA 53.636 53.636 57.034 -3.398 RESID 68 (F): CB 36.964 36.964 40.522 -3.558 RESID 68 (F): H 8.118 8.118 7.985 0.133 RESID 69 (D): N 119.562 119.562 121.304 -1.742 RESID 69 (D): HA 5.737 5.737 5.008 0.729 RESID 69 (D): CA 50.163 50.163 55.667 -5.504 RESID 69 (D): CB 40.589 40.589 41.537 -0.948 RESID 69 (D): H 8.999 8.999 8.919 0.080 RESID 70 (V): N 114.283 114.283 116.533 -2.250 RESID 70 (V): HA 5.334 5.334 4.895 0.439 RESID 70 (V): CA 54.964 54.964 58.205 -3.241 RESID 70 (V): CB 31.536 31.536 34.730 -3.194 RESID 70 (V): H 8.913 8.913 9.256 -0.343 RESID 71 (P): HA 4.227 4.227 3.599 0.628 RESID 71 (P): CA 59.838 59.838 62.233 -2.395 RESID 71 (P): CB 29.473 29.473 31.603 -2.130 RESID 72 (T): N 121.039 121.039 120.927 0.112 RESID 72 (T): HA 3.597 3.597 3.789 -0.192 RESID 72 (T): CA 63.671 63.671 67.069 -3.398 RESID 72 (T): CB 65.826 65.826 68.330 -2.504 RESID 72 (T): H 8.235 8.235 8.414 -0.179 RESID 73 (A): N 120.196 120.196 123.442 -3.246 RESID 73 (A): HA 4.143 4.143 4.199 -0.056 RESID 73 (A): CA 51.471 51.471 54.863 -3.392 RESID 73 (A): CB 16.095 16.095 18.152 -2.057 RESID 73 (A): H 8.466 8.466 7.822 0.644 RESID 74 (S): N 112.214 112.214 112.855 -0.641 RESID 74 (S): HA 4.552 4.552 4.534 0.018 RESID 74 (S): CA 57.492 57.492 59.505 -2.014 RESID 74 (S): CB 62.101 62.101 63.419 -1.318 RESID 74 (S): H 8.019 8.019 7.892 0.127 RESID 75 (V): N 121.652 121.652 123.591 -1.939 RESID 75 (V): HA 3.255 3.255 3.732 -0.477 RESID 75 (V): CA 65.007 65.007 66.552 -1.545 RESID 75 (V): CB 29.350 29.350 31.032 -1.682 RESID 75 (V): H 7.222 7.222 8.008 -0.786 RESID 76 (T): N 113.812 113.812 116.677 -2.865 RESID 76 (T): HA 3.963 3.963 3.923 0.040 RESID 76 (T): CA 63.804 63.804 67.553 -3.749 RESID 76 (T): CB 65.567 65.567 68.589 -3.022 RESID 76 (T): H 8.107 8.107 7.664 0.443 RESID 77 (E): N 121.634 121.634 121.967 -0.333 RESID 77 (E): HA 4.033 4.033 4.061 -0.028 RESID 77 (E): CA 56.356 56.356 59.568 -3.212 RESID 77 (E): CB 27.032 27.032 29.312 -2.280 RESID 77 (E): H 7.737 7.737 8.004 -0.267 RESID 78 (I): N 119.383 119.383 120.221 -0.838 RESID 78 (I): HA 3.611 3.611 3.691 -0.080 RESID 78 (I): CA 63.089 63.089 65.791 -2.702 RESID 78 (I): CB 35.616 35.616 37.990 -2.374 RESID 78 (I): H 7.694 7.694 8.517 -0.823 RESID 79 (Q): N 116.015 116.015 117.121 -1.106 RESID 79 (Q): HA 3.928 3.928 4.046 -0.118 RESID 79 (Q): CA 56.668 56.668 58.419 -1.751 RESID 79 (Q): CB 26.407 26.407 28.568 -2.161 RESID 79 (Q): H 8.319 8.319 7.757 0.562 RESID 80 (E): N 116.824 116.824 119.236 -2.412 RESID 80 (E): HA 4.067 4.067 4.141 -0.074 RESID 80 (E): CA 55.591 55.591 58.802 -3.211 RESID 80 (E): CB 27.429 27.429 29.798 -2.369 RESID 80 (E): H 7.884 7.884 7.876 0.008 RESID 81 (K): N 118.113 118.113 116.502 1.611 RESID 81 (K): HA 4.194 4.194 4.262 -0.068 RESID 81 (K): CA 54.843 54.843 57.313 -2.470 RESID 81 (K): CB 32.776 32.776 33.179 -0.403 RESID 81 (K): H 7.396 7.396 8.111 -0.715 RESID 82 (W): N 119.572 119.572 121.561 -1.989 RESID 82 (W): HA 4.112 4.112 4.599 -0.487 RESID 82 (W): CA 55.919 55.919 58.609 -2.690 RESID 82 (W): CB 27.453 27.453 29.798 -2.345 RESID 82 (W): H 7.966 7.966 8.090 -0.124 RESID 83 (H): N 126.139 126.139 124.802 1.337 RESID 83 (H): HA 4.664 4.664 4.695 -0.031 RESID 83 (H): CA 51.655 51.655 55.743 -4.088 RESID 83 (H): CB 28.017 28.017 32.161 -4.144 RESID 83 (H): H 8.566 8.566 8.431 0.135 RESID 84 (D): N 125.751 125.751 118.779 6.972 RESID 84 (D): HA 4.999 4.999 4.497 0.502 RESID 84 (D): CA 52.619 52.619 55.292 -2.673 RESID 84 (D): CB 39.741 39.741 40.356 -0.615 RESID 84 (D): H 8.913 8.913 7.078 1.835 RESID 85 (S): N 116.332 116.332 114.743 1.589 RESID 85 (S): HA 4.924 4.924 4.681 0.243 RESID 85 (S): CA 53.657 53.657 56.878 -3.221 RESID 85 (S): CB 64.982 64.982 64.663 0.319 RESID 85 (S): H 9.621 9.621 8.410 1.211 RESID 86 (R): N 118.680 118.680 124.301 -5.621 RESID 86 (R): HA 4.058 4.058 4.205 -0.147 RESID 86 (R): CA 55.847 55.847 58.761 -2.914 RESID 86 (R): CB 27.132 27.132 29.975 -2.843 RESID 86 (R): H 8.695 8.695 8.904 -0.209 RESID 87 (R): N 117.323 117.323 117.405 -0.082 RESID 87 (R): HA 4.276 4.276 4.423 -0.147 RESID 87 (R): CA 53.989 53.989 55.678 -1.688 RESID 87 (R): CB 29.582 29.582 31.707 -2.125 RESID 87 (R): H 7.710 7.710 8.177 -0.467 RESID 88 (W): N 115.976 115.976 120.300 -4.324 RESID 88 (W): HA 5.877 5.877 5.152 0.725 RESID 88 (W): CA 52.411 52.411 56.484 -4.073 RESID 88 (W): CB 32.110 32.110 32.025 0.085 RESID 88 (W): H 7.374 7.374 8.641 -1.267 RESID 89 (Q): N 118.426 118.426 122.423 -3.997 RESID 89 (Q): HA 5.527 5.527 5.095 0.432 RESID 89 (Q): CA 52.665 52.665 54.561 -1.896 RESID 89 (Q): CB 29.926 29.926 31.075 -1.149 RESID 89 (Q): H 8.803 8.803 8.446 0.357 RESID 90 (L): N 127.680 127.680 124.275 3.405 RESID 90 (L): HA 5.229 5.229 4.718 0.511 RESID 90 (L): CA 50.846 50.846 54.372 -3.526 RESID 90 (L): CB 39.965 39.965 42.388 -2.423 RESID 90 (L): H 8.518 8.518 8.815 -0.297 RESID 91 (S): N 121.513 121.513 113.239 8.274 RESID 91 (S): HA 4.639 4.639 4.545 0.094 RESID 91 (S): CA 54.241 54.241 57.580 -3.339 RESID 91 (S): CB 63.274 63.274 64.987 -1.713 RESID 91 (S): H 8.979 8.979 7.866 1.113 RESID 92 (V): N 120.290 120.290 119.973 0.317 RESID 92 (V): HA 4.116 4.116 4.179 -0.063 RESID 92 (V): CA 59.889 59.889 59.619 0.270 RESID 92 (V): CB 30.225 30.225 35.633 -5.407 RESID 92 (V): H 8.277 8.277 8.205 0.072 RESID 93 (A): N 130.076 130.076 126.809 3.267 RESID 93 (A): HA 4.179 4.179 4.330 -0.151 RESID 93 (A): CA 50.193 50.193 53.279 -3.086 RESID 93 (A): CB 16.620 16.620 19.054 -2.434 RESID 93 (A): H 8.521 8.521 8.101 0.420 RESID 94 (T): N 113.705 113.705 112.656 1.049 RESID 94 (T): HA 4.190 4.190 4.461 -0.271 RESID 94 (T): CA 65.409 65.409 62.108 3.301 RESID 94 (T): CB 67.702 67.702 69.889 -2.187 RESID 94 (T): H 8.099 8.099 8.594 -0.495 N HA C CA CB H RESID 4 (S): 2.281 -0.386 ----- -2.284 -4.690 0.269 RESID 5 (G): 2.260 ----- ----- -3.304 ----- -0.193 RESID 6 (A): 0.983 -0.182 ----- -2.578 -1.986 -0.116 RESID 7 (T): 1.085 -0.309 ----- -2.161 -2.693 0.565 RESID 8 (S): 1.843 -0.101 ----- -2.755 -2.333 -0.077 RESID 9 (V): 0.658 -0.411 ----- -1.739 -3.126 -0.071 RESID 10 (D): -0.885 -0.251 ----- -2.749 -2.571 -0.451 RESID 11 (Q): 2.277 -0.400 ----- -1.490 -5.056 0.275 RESID 12 (R): -0.475 -0.089 ----- 2.166 -2.871 -0.505 RESID 13 (S): 10.804 -0.280 ----- -0.609 -4.618 0.634 RESID 14 (L): -7.785 -0.020 ----- -3.320 -1.036 -0.559 RESID 15 (I): 6.293 -0.328 ----- -1.727 -1.866 0.349 RESID 16 (N): -1.576 0.197 ----- ----- -2.524 -0.622 RESID 17 (S): 2.978 -0.229 ----- -1.951 -3.139 -0.186 RESID 18 (N): 3.175 -0.185 ----- ----- -4.615 0.428 RESID 19 (V): -2.956 -0.246 ----- -0.940 -3.032 -0.442 RESID 20 (G): 1.724 ----- ----- -2.629 ----- 0.620 RESID 21 (F): -0.036 -0.099 ----- -2.795 -2.363 -0.045 RESID 22 (V): 0.616 -0.203 ----- -2.639 -3.130 0.042 RESID 23 (T): 1.887 -0.043 ----- -2.982 -3.328 -0.188 RESID 24 (M): 4.747 -0.241 ----- -2.965 -4.420 0.536 RESID 25 (I): -1.540 0.110 ----- -2.328 -1.865 0.682 RESID 26 (L): 2.952 0.611 ----- -3.800 -2.988 0.042 RESID 27 (Q): 3.103 -0.162 ----- ----- -2.969 1.126 RESID 28 (C): 3.526 0.160 ----- -2.328 -0.559 0.552 RESID 29 (S): 4.816 -0.223 ----- -2.845 -2.867 0.290 RESID 30 (I): 3.258 -0.063 ----- -2.097 -1.669 0.375 RESID 31 (E): -1.348 -0.653 ----- -2.470 -3.106 -0.519 RESID 32 (M): 3.237 -0.282 ----- -1.524 -0.188 0.071 RESID 33 (P): ----- -0.191 ----- -2.261 -2.167 ----- RESID 34 (N): -7.604 -0.212 ----- -1.985 -2.999 -0.908 RESID 35 (I): -1.950 0.161 ----- -2.376 -2.227 -0.144 RESID 36 (S): 4.257 -0.056 ----- -1.982 -2.439 0.576 RESID 37 (Y): 0.963 0.052 ----- -3.482 -1.946 -0.533 RESID 38 (A): -0.667 -0.177 ----- -3.161 -1.205 -0.477 RESID 39 (W): -2.765 -0.106 ----- -2.498 -1.627 -0.572 RESID 40 (K): -2.109 -0.065 ----- -3.566 -2.091 -0.086 RESID 41 (E): 0.177 0.086 ----- -3.270 -2.801 -0.694 RESID 42 (L): -2.884 -0.292 ----- -2.389 -1.814 -0.167 RESID 43 (K): -1.854 -0.317 ----- -3.598 -2.197 0.157 RESID 44 (E): 2.069 -0.306 ----- -1.488 -2.791 0.341 RESID 45 (Q): -3.661 -0.052 ----- 0.089 -2.604 -0.470 RESID 46 (L): 0.118 -0.037 ----- -2.637 -3.611 0.613 RESID 47 (G): 2.923 ----- ----- -2.491 ----- 0.168 RESID 48 (E): -1.308 -0.413 ----- -1.414 -2.374 -0.305 RESID 49 (E): -2.538 -0.114 ----- -1.257 -2.231 0.172 RESID 50 (I): 1.809 -0.178 ----- -3.109 -3.849 -0.208 RESID 51 (D): -0.741 0.196 ----- -2.712 -2.612 -0.815 RESID 52 (S): -1.057 0.110 ----- -3.738 -2.421 -0.214 RESID 53 (K): 0.489 0.119 ----- -2.878 -0.556 0.084 RESID 54 (V): -2.199 0.584 ----- -3.657 -1.113 -0.404 RESID 55 (K): 3.076 0.221 ----- -2.892 -0.137 0.975 RESID 56 (G): 0.044 ----- ----- -0.897 ----- 0.023 RESID 57 (M): -7.203 0.344 ----- -2.580 -2.923 -0.005 RESID 58 (V): 3.536 -0.269 ----- -3.280 -0.777 -0.077 RESID 59 (F): -2.160 0.494 ----- -3.188 -2.251 -0.110 RESID 60 (L): -0.204 -0.262 ----- -2.348 -3.670 -0.180 RESID 61 (K): -0.752 -0.220 ----- -2.077 -2.293 -0.381 RESID 62 (G): 2.652 ----- ----- -1.613 ----- 0.307 RESID 63 (K): -5.972 ----- ----- ----- ----- 0.220 RESID 64 (L): ----- -0.334 ----- -2.319 -4.194 ----- RESID 65 (G): 1.270 ----- ----- -2.594 ----- 0.036 RESID 66 (V): -6.164 0.644 ----- -3.282 -1.431 0.331 RESID 67 (C): -0.244 0.346 ----- -2.804 -3.184 -0.115 RESID 68 (F): 1.475 -0.291 ----- -3.398 -3.558 0.133 RESID 69 (D): -1.742 0.729 ----- -5.504 -0.948 0.080 RESID 70 (V): -2.250 0.439 ----- -3.241 -3.194 -0.343 RESID 71 (P): ----- 0.628 ----- -2.395 -2.130 ----- RESID 72 (T): 0.112 -0.192 ----- -3.398 -2.504 -0.179 RESID 73 (A): -3.246 -0.056 ----- -3.392 -2.057 0.644 RESID 74 (S): -0.641 0.018 ----- -2.014 -1.318 0.127 RESID 75 (V): -1.939 -0.477 ----- -1.545 -1.682 -0.786 RESID 76 (T): -2.865 0.040 ----- -3.749 -3.022 0.443 RESID 77 (E): -0.333 -0.028 ----- -3.212 -2.280 -0.267 RESID 78 (I): -0.838 -0.080 ----- -2.702 -2.374 -0.823 RESID 79 (Q): -1.106 -0.118 ----- -1.751 -2.161 0.562 RESID 80 (E): -2.412 -0.074 ----- -3.211 -2.369 0.008 RESID 81 (K): 1.611 -0.068 ----- -2.470 -0.403 -0.715 RESID 82 (W): -1.989 -0.487 ----- -2.690 -2.345 -0.124 RESID 83 (H): 1.337 -0.031 ----- -4.088 -4.144 0.135 RESID 84 (D): 6.972 0.502 ----- -2.673 -0.615 1.835 RESID 85 (S): 1.589 0.243 ----- -3.221 0.319 1.211 RESID 86 (R): -5.621 -0.147 ----- -2.914 -2.843 -0.209 RESID 87 (R): -0.082 -0.147 ----- -1.688 -2.125 -0.467 RESID 88 (W): -4.324 0.725 ----- -4.073 0.085 -1.267 RESID 89 (Q): -3.997 0.432 ----- -1.896 -1.149 0.357 RESID 90 (L): 3.405 0.511 ----- -3.526 -2.423 -0.297 RESID 91 (S): 8.274 0.094 ----- -3.339 -1.713 1.113 RESID 92 (V): 0.317 -0.063 ----- 0.270 -5.407 0.072 RESID 93 (A): 3.267 -0.151 ----- -3.086 -2.434 0.420 RESID 94 (T): 1.049 -0.271 ----- 3.301 -2.187 -0.495 DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 89 Average Difference: -0.103 +/- 3.310 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 85 Average Difference: 0.039 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.748 ppm Count: 88 Average Difference: 2.472 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 2.641 ppm Count: 85 Average Difference: 2.378 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 89 Average Difference: -0.008 +/- 0.516 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 116.440 7.182 RESID 3 (I): HA 4.115 4.115 4.415 -0.300 RESID 3 (I): CA 58.302 58.302 60.806 -2.503 RESID 3 (I): CB 36.212 36.212 38.294 -2.082 RESID 3 (I): H 8.271 8.271 8.224 0.047 RESID 4 (S): N 120.605 120.605 120.145 0.460 RESID 4 (S): HA 4.368 4.368 4.610 -0.242 RESID 4 (S): CA 55.796 55.796 58.386 -2.590 RESID 4 (S): CB 60.945 60.945 63.251 -2.306 RESID 4 (S): H 8.425 8.425 8.187 0.238 RESID 5 (G): N 111.455 111.455 112.245 -0.790 RESID 5 (G): CA 42.781 42.781 44.555 -1.774 RESID 5 (G): H 8.406 8.406 8.058 0.348 RESID 6 (A): N 123.660 123.660 123.381 0.279 RESID 6 (A): HA 4.319 4.319 4.555 -0.236 RESID 6 (A): CA 49.894 49.894 51.516 -1.621 RESID 6 (A): CB 16.928 16.928 19.877 -2.949 RESID 6 (A): H 8.103 8.103 8.073 0.030 RESID 7 (T): N 113.014 113.014 113.932 -0.918 RESID 7 (T): HA 4.309 4.309 4.504 -0.195 RESID 7 (T): CA 58.886 58.886 61.761 -2.875 RESID 7 (T): CB 67.461 67.461 69.590 -2.129 RESID 7 (T): H 8.108 8.108 7.925 0.183 RESID 8 (S): N 118.032 118.032 116.141 1.891 RESID 8 (S): HA 4.434 4.434 4.384 0.050 RESID 8 (S): CA 55.537 55.537 58.300 -2.763 RESID 8 (S): CB 61.305 61.305 63.476 -2.171 RESID 8 (S): H 8.222 8.222 8.373 -0.151 RESID 9 (V): N 121.129 121.129 121.916 -0.787 RESID 9 (V): HA 4.022 4.022 4.341 -0.319 RESID 9 (V): CA 60.014 60.014 62.660 -2.646 RESID 9 (V): CB 30.139 30.139 32.203 -2.064 RESID 9 (V): H 8.098 8.098 8.362 -0.264 RESID 10 (D): N 123.102 123.102 127.159 -4.057 RESID 10 (D): HA 4.503 4.503 4.726 -0.223 RESID 10 (D): CA 51.635 51.635 54.570 -2.935 RESID 10 (D): CB 38.671 38.671 41.579 -2.908 RESID 10 (D): H 8.242 8.242 8.522 -0.280 RESID 11 (Q): N 121.449 121.449 117.929 3.520 RESID 11 (Q): HA 4.165 4.165 4.515 -0.350 RESID 11 (Q): CA 53.773 53.773 54.987 -1.214 RESID 11 (Q): CB 26.558 26.558 30.739 -4.181 RESID 11 (Q): H 8.247 8.247 7.764 0.483 RESID 12 (R): N 121.029 121.029 119.589 1.440 RESID 12 (R): HA 4.227 4.227 4.205 0.022 RESID 12 (R): CA 59.634 59.634 57.730 1.904 RESID 12 (R): CB 28.284 28.284 30.519 -2.235 RESID 12 (R): H 8.215 8.215 8.663 -0.448 RESID 13 (S): N 121.168 121.168 110.926 10.242 RESID 13 (S): HA 4.327 4.327 4.476 -0.149 RESID 13 (S): CA 56.317 56.317 57.007 -0.690 RESID 13 (S): CB 61.153 61.153 65.358 -4.205 RESID 13 (S): H 8.483 8.483 7.544 0.939 RESID 14 (L): N 115.731 115.731 121.273 -5.542 RESID 14 (L): HA 4.247 4.247 4.356 -0.109 RESID 14 (L): CA 52.873 52.873 55.761 -2.888 RESID 14 (L): CB 39.689 39.689 41.633 -1.944 RESID 14 (L): H 8.124 8.124 8.970 -0.846 RESID 15 (I): N 119.991 119.991 111.970 8.021 RESID 15 (I): HA 3.997 3.997 4.432 -0.435 RESID 15 (I): CA 58.840 58.840 59.736 -0.896 RESID 15 (I): CB 36.205 36.205 37.563 -1.358 RESID 15 (I): H 7.859 7.859 7.559 0.300 RESID 16 (N): N 120.780 120.780 119.446 1.334 RESID 16 (N): HA 4.713 4.713 4.507 0.206 RESID 16 (N): CB 36.453 36.453 38.532 -2.079 RESID 16 (N): H 8.014 8.014 8.252 -0.238 RESID 17 (S): N 115.640 115.640 111.549 4.091 RESID 17 (S): HA 4.300 4.300 4.447 -0.147 RESID 17 (S): CA 56.001 56.001 58.762 -2.761 RESID 17 (S): CB 60.894 60.894 63.917 -3.023 RESID 17 (S): H 8.121 8.121 8.187 -0.066 RESID 18 (N): N 121.876 121.876 118.967 2.909 RESID 18 (N): HA 4.731 4.731 4.899 -0.168 RESID 18 (N): CB 36.293 36.293 40.598 -4.305 RESID 18 (N): H 8.376 8.376 7.914 0.462 RESID 19 (V): N 120.480 120.480 119.040 1.440 RESID 19 (V): HA 4.029 4.029 4.269 -0.240 RESID 19 (V): CA 60.348 60.348 60.890 -0.542 RESID 19 (V): CB 29.903 29.903 32.335 -2.432 RESID 19 (V): H 8.022 8.022 8.358 -0.336 RESID 20 (G): N 112.265 112.265 110.390 1.875 RESID 20 (G): CA 42.698 42.698 45.310 -2.612 RESID 20 (G): H 8.567 8.567 7.672 0.895 RESID 21 (F): N 119.701 119.701 119.054 0.647 RESID 21 (F): HA 5.133 5.133 5.034 0.099 RESID 21 (F): CA 54.358 54.358 57.982 -3.624 RESID 21 (F): CB 40.894 40.894 42.636 -1.742 RESID 21 (F): H 7.917 7.917 8.110 -0.193 RESID 22 (V): N 120.733 120.733 119.931 0.802 RESID 22 (V): HA 4.261 4.261 4.535 -0.274 RESID 22 (V): CA 57.972 57.972 61.175 -3.203 RESID 22 (V): CB 33.078 33.078 35.552 -2.474 RESID 22 (V): H 9.221 9.221 9.177 0.044 RESID 23 (T): N 123.388 123.388 122.815 0.573 RESID 23 (T): HA 4.967 4.967 4.778 0.189 RESID 23 (T): CA 59.731 59.731 62.999 -3.268 RESID 23 (T): CB 66.715 66.715 69.968 -3.253 RESID 23 (T): H 8.403 8.403 8.625 -0.222 RESID 24 (M): N 125.957 125.957 122.964 2.993 RESID 24 (M): HA 4.702 4.702 4.525 0.177 RESID 24 (M): CA 51.056 51.056 54.445 -3.389 RESID 24 (M): CB 32.115 32.115 35.985 -3.870 RESID 24 (M): H 9.289 9.289 8.733 0.556 RESID 25 (I): N 117.652 117.652 118.821 -1.169 RESID 25 (I): HA 4.399 4.399 4.360 0.039 RESID 25 (I): CA 56.759 56.759 58.967 -2.208 RESID 25 (I): CB 37.870 37.870 40.971 -3.101 RESID 25 (I): H 8.572 8.572 8.258 0.313 RESID 26 (L): N 130.281 130.281 125.324 4.957 RESID 26 (L): HA 5.214 5.214 4.712 0.502 RESID 26 (L): CA 50.111 50.111 53.111 -3.000 RESID 26 (L): CB 41.363 41.363 45.204 -3.841 RESID 26 (L): H 8.901 8.901 8.890 0.011 RESID 27 (Q): N 125.400 125.400 123.219 2.181 RESID 27 (Q): HA 4.773 4.773 5.021 -0.248 RESID 27 (Q): CB 29.511 29.511 31.863 -2.352 RESID 27 (Q): H 9.330 9.330 8.939 0.391 RESID 28 (C): N 124.065 124.065 123.051 1.014 RESID 28 (C): HA 5.123 5.123 4.871 0.252 RESID 28 (C): CA 53.035 53.035 54.939 -1.904 RESID 28 (C): CB 29.179 29.179 29.063 0.116 RESID 28 (C): H 8.585 8.585 8.722 -0.137 RESID 29 (S): N 121.076 121.076 116.156 4.920 RESID 29 (S): HA 4.160 4.160 4.764 -0.604 RESID 29 (S): CA 57.073 57.073 57.367 -0.294 RESID 29 (S): CB 60.725 60.725 62.475 -1.750 RESID 29 (S): H 8.519 8.519 8.085 0.434 RESID 30 (I): N 117.987 117.987 114.938 3.049 RESID 30 (I): HA 4.308 4.308 4.391 -0.083 RESID 30 (I): CA 56.581 56.581 59.783 -3.203 RESID 30 (I): CB 39.391 39.391 41.013 -1.622 RESID 30 (I): H 7.343 7.343 6.828 0.515 RESID 31 (E): N 119.585 119.585 121.902 -2.317 RESID 31 (E): HA 3.678 3.678 4.291 -0.613 RESID 31 (E): CA 54.224 54.224 56.816 -2.592 RESID 31 (E): CB 27.361 27.361 30.060 -2.699 RESID 31 (E): H 7.901 7.901 8.437 -0.536 RESID 32 (M): N 126.504 126.504 126.155 0.349 RESID 32 (M): HA 4.297 4.297 4.353 -0.056 RESID 32 (M): CA 50.919 50.919 52.863 -1.944 RESID 32 (M): CB 32.696 32.696 32.277 0.419 RESID 32 (M): H 8.406 8.406 8.724 -0.318 RESID 33 (P): HA 4.191 4.191 4.312 -0.121 RESID 33 (P): CA 61.767 61.767 64.315 -2.548 RESID 33 (P): CB 30.026 30.026 31.945 -1.919 RESID 34 (N): N 107.313 107.313 113.626 -6.313 RESID 34 (N): HA 4.816 4.816 5.083 -0.267 RESID 34 (N): CA 49.972 49.972 52.065 -2.093 RESID 34 (N): CB 38.137 38.137 40.602 -2.465 RESID 34 (N): H 7.077 7.077 7.877 -0.800 RESID 35 (I): N 122.015 122.015 118.897 3.118 RESID 35 (I): HA 3.943 3.943 4.046 -0.103 RESID 35 (I): CA 61.775 61.775 62.040 -0.265 RESID 35 (I): CB 36.390 36.390 38.590 -2.200 RESID 35 (I): H 9.109 9.109 8.740 0.369 RESID 36 (S): N 119.851 119.851 117.580 2.271 RESID 36 (S): HA 4.366 4.366 4.340 0.026 RESID 36 (S): CA 59.274 59.274 62.090 -2.816 RESID 36 (S): CB 59.818 59.818 62.913 -3.095 RESID 36 (S): H 8.936 8.936 8.116 0.820 RESID 37 (Y): N 122.338 122.338 120.639 1.699 RESID 37 (Y): HA 4.203 4.203 4.128 0.075 RESID 37 (Y): CA 59.185 59.185 62.604 -3.419 RESID 37 (Y): CB 36.393 36.393 38.279 -1.886 RESID 37 (Y): H 7.808 7.808 8.770 -0.962 RESID 38 (A): N 120.761 120.761 121.197 -0.436 RESID 38 (A): HA 3.871 3.871 3.886 -0.015 RESID 38 (A): CA 51.797 51.797 54.557 -2.760 RESID 38 (A): CB 16.656 16.656 17.875 -1.218 RESID 38 (A): H 7.364 7.364 7.871 -0.507 RESID 39 (W): N 115.813 115.813 118.978 -3.165 RESID 39 (W): HA 4.076 4.076 4.108 -0.032 RESID 39 (W): CA 57.730 57.730 60.747 -3.017 RESID 39 (W): CB 27.712 27.712 29.238 -1.526 RESID 39 (W): H 7.134 7.134 7.688 -0.554 RESID 40 (K): N 117.209 117.209 118.720 -1.511 RESID 40 (K): HA 3.849 3.849 3.862 -0.013 RESID 40 (K): CA 56.984 56.984 60.708 -3.724 RESID 40 (K): CB 29.989 29.989 32.075 -2.086 RESID 40 (K): H 8.091 8.091 8.457 -0.366 RESID 41 (E): N 119.521 119.521 119.401 0.120 RESID 41 (E): HA 3.954 3.954 3.850 0.104 RESID 41 (E): CA 55.902 55.902 59.466 -3.564 RESID 41 (E): CB 25.922 25.922 28.796 -2.874 RESID 41 (E): H 6.674 6.674 7.466 -0.792 RESID 42 (L): N 117.269 117.269 120.394 -3.125 RESID 42 (L): HA 3.887 3.887 4.214 -0.327 RESID 42 (L): CA 55.840 55.840 58.085 -2.245 RESID 42 (L): CB 39.838 39.838 41.364 -1.526 RESID 42 (L): H 7.866 7.866 8.389 -0.523 RESID 43 (K): N 117.633 117.633 119.381 -1.748 RESID 43 (K): HA 3.969 3.969 4.205 -0.236 RESID 43 (K): CA 56.007 56.007 59.667 -3.660 RESID 43 (K): CB 30.092 30.092 32.250 -2.158 RESID 43 (K): H 8.458 8.458 8.368 0.090 RESID 44 (E): N 120.906 120.906 119.759 1.147 RESID 44 (E): HA 3.843 3.843 4.005 -0.162 RESID 44 (E): CA 56.955 56.955 59.088 -2.133 RESID 44 (E): CB 26.855 26.855 29.573 -2.718 RESID 44 (E): H 8.013 8.013 7.990 0.023 RESID 45 (Q): N 113.584 113.584 116.818 -3.234 RESID 45 (Q): HA 4.138 4.138 4.072 0.066 RESID 45 (Q): CA 58.177 58.177 57.886 0.291 RESID 45 (Q): CB 27.536 27.536 29.495 -1.959 RESID 45 (Q): H 7.665 7.665 8.052 -0.387 RESID 46 (L): N 114.594 114.594 114.960 -0.366 RESID 46 (L): HA 4.470 4.470 4.445 0.025 RESID 46 (L): CA 51.929 51.929 54.971 -3.042 RESID 46 (L): CB 39.636 39.636 42.988 -3.352 RESID 46 (L): H 8.652 8.652 8.087 0.565 RESID 47 (G): N 110.084 110.084 107.669 2.415 RESID 47 (G): CA 41.839 41.839 44.451 -2.612 RESID 47 (G): H 7.642 7.642 7.754 -0.112 RESID 48 (E): N 118.535 118.535 122.425 -3.890 RESID 48 (E): HA 3.712 3.712 3.989 -0.277 RESID 48 (E): CA 56.422 56.422 58.703 -2.281 RESID 48 (E): CB 27.465 27.465 29.767 -2.302 RESID 48 (E): H 8.348 8.348 8.792 -0.444 RESID 49 (E): N 114.460 114.460 117.333 -2.873 RESID 49 (E): HA 4.373 4.373 4.323 0.050 RESID 49 (E): CA 54.413 54.413 56.331 -1.918 RESID 49 (E): CB 25.961 25.961 28.820 -2.859 RESID 49 (E): H 8.498 8.498 8.448 0.050 RESID 50 (I): N 121.524 121.524 121.352 0.172 RESID 50 (I): HA 4.102 4.102 3.889 0.213 RESID 50 (I): CA 57.703 57.703 63.421 -5.718 RESID 50 (I): CB 35.737 35.737 38.530 -2.793 RESID 50 (I): H 7.617 7.617 7.287 0.330 RESID 51 (D): N 119.881 119.881 120.169 -0.288 RESID 51 (D): HA 4.300 4.300 4.445 -0.145 RESID 51 (D): CA 53.532 53.532 56.294 -2.763 RESID 51 (D): CB 37.198 37.198 39.226 -2.028 RESID 51 (D): H 7.926 7.926 8.487 -0.561 RESID 52 (S): N 113.164 113.164 114.481 -1.317 RESID 52 (S): HA 4.403 4.403 4.177 0.226 RESID 52 (S): CA 56.968 56.968 60.746 -3.778 RESID 52 (S): CB 61.183 61.183 63.223 -2.040 RESID 52 (S): H 7.888 7.888 8.162 -0.274 RESID 53 (K): N 120.411 120.411 119.240 1.171 RESID 53 (K): HA 4.454 4.454 4.486 -0.032 RESID 53 (K): CA 53.813 53.813 56.251 -2.438 RESID 53 (K): CB 32.359 32.359 33.309 -0.950 RESID 53 (K): H 7.714 7.714 7.920 -0.206 RESID 54 (V): N 116.701 116.701 118.721 -2.020 RESID 54 (V): HA 4.467 4.467 3.924 0.543 RESID 54 (V): CA 59.565 59.565 62.664 -3.099 RESID 54 (V): CB 30.833 30.833 32.431 -1.598 RESID 54 (V): H 7.041 7.041 7.340 -0.299 RESID 55 (K): N 125.891 125.891 123.883 2.008 RESID 55 (K): HA 4.748 4.748 4.286 0.462 RESID 55 (K): CA 51.602 51.602 54.991 -3.389 RESID 55 (K): CB 33.288 33.288 33.378 -0.090 RESID 55 (K): H 9.138 9.138 7.921 1.217 RESID 56 (G): N 109.312 109.312 108.337 0.975 RESID 56 (G): CA 44.716 44.716 44.603 0.113 RESID 56 (G): H 8.489 8.489 8.501 -0.012 RESID 57 (M): N 118.391 118.391 127.996 -9.605 RESID 57 (M): HA 4.930 4.930 4.478 0.452 RESID 57 (M): CA 53.906 53.906 56.854 -2.948 RESID 57 (M): CB 30.841 30.841 33.437 -2.596 RESID 57 (M): H 8.039 8.039 8.026 0.013 RESID 58 (V): N 124.257 124.257 118.986 5.271 RESID 58 (V): HA 4.449 4.449 4.693 -0.244 RESID 58 (V): CA 57.050 57.050 59.953 -2.903 RESID 58 (V): CB 33.856 33.856 34.840 -0.984 RESID 58 (V): H 8.780 8.780 8.809 -0.029 RESID 59 (F): N 120.512 120.512 122.205 -1.693 RESID 59 (F): HA 4.975 4.975 4.458 0.517 RESID 59 (F): CA 56.564 56.564 59.526 -2.962 RESID 59 (F): CB 37.690 37.690 39.656 -1.966 RESID 59 (F): H 8.432 8.432 8.632 -0.200 RESID 60 (L): N 120.934 120.934 124.344 -3.410 RESID 60 (L): HA 4.376 4.376 4.517 -0.141 RESID 60 (L): CA 51.227 51.227 53.763 -2.536 RESID 60 (L): CB 40.525 40.525 43.566 -3.041 RESID 60 (L): H 8.291 8.291 8.261 0.030 RESID 61 (K): N 122.117 122.117 121.182 0.935 RESID 61 (K): HA 3.981 3.981 4.179 -0.198 RESID 61 (K): CA 55.543 55.543 57.554 -2.011 RESID 61 (K): CB 29.642 29.642 32.245 -2.603 RESID 61 (K): H 8.371 8.371 8.412 -0.041 RESID 62 (G): N 114.590 114.590 112.394 2.196 RESID 62 (G): CA 42.972 42.972 44.513 -1.541 RESID 62 (G): H 8.870 8.870 8.159 0.711 RESID 63 (K): N 111.406 111.406 120.657 -9.251 RESID 63 (K): H 8.129 8.129 8.371 -0.242 RESID 64 (L): HA 4.466 4.466 4.896 -0.430 RESID 64 (L): CA 52.271 52.271 54.147 -1.875 RESID 64 (L): CB 38.456 38.456 42.719 -4.263 RESID 65 (G): N 105.164 105.164 105.485 -0.321 RESID 65 (G): CA 42.592 42.592 45.150 -2.558 RESID 65 (G): H 7.375 7.375 7.342 0.033 RESID 66 (V): N 111.490 111.490 118.556 -7.066 RESID 66 (V): HA 5.391 5.391 4.935 0.456 RESID 66 (V): CA 56.267 56.267 59.956 -3.688 RESID 66 (V): CB 34.051 34.051 35.377 -1.326 RESID 66 (V): H 9.127 9.127 8.580 0.547 RESID 67 (C): N 116.847 116.847 117.658 -0.811 RESID 67 (C): HA 5.494 5.494 5.057 0.437 RESID 67 (C): CA 52.870 52.870 55.582 -2.712 RESID 67 (C): CB 28.485 28.485 31.594 -3.109 RESID 67 (C): H 8.914 8.914 9.060 -0.146 RESID 68 (F): N 116.013 116.013 114.801 1.212 RESID 68 (F): HA 4.640 4.640 4.804 -0.164 RESID 68 (F): CA 53.636 53.636 56.574 -2.938 RESID 68 (F): CB 36.964 36.964 40.226 -3.262 RESID 68 (F): H 8.118 8.118 7.964 0.154 RESID 69 (D): N 119.562 119.562 121.699 -2.137 RESID 69 (D): HA 5.737 5.737 4.816 0.921 RESID 69 (D): CA 50.163 50.163 55.018 -4.855 RESID 69 (D): CB 40.589 40.589 41.346 -0.757 RESID 69 (D): H 8.999 8.999 8.402 0.597 RESID 70 (V): N 114.283 114.283 117.337 -3.054 RESID 70 (V): HA 5.334 5.334 4.813 0.521 RESID 70 (V): CA 54.964 54.964 58.036 -3.072 RESID 70 (V): CB 31.536 31.536 33.595 -2.059 RESID 70 (V): H 8.913 8.913 8.946 -0.033 RESID 71 (P): HA 4.227 4.227 4.836 -0.609 RESID 71 (P): CA 59.838 59.838 63.427 -3.589 RESID 71 (P): CB 29.473 29.473 31.970 -2.497 RESID 72 (T): N 121.039 121.039 121.200 -0.161 RESID 72 (T): HA 3.597 3.597 3.986 -0.389 RESID 72 (T): CA 63.671 63.671 66.909 -3.238 RESID 72 (T): CB 65.826 65.826 68.495 -2.669 RESID 72 (T): H 8.235 8.235 8.512 -0.277 RESID 73 (A): N 120.196 120.196 122.718 -2.522 RESID 73 (A): HA 4.143 4.143 4.199 -0.056 RESID 73 (A): CA 51.471 51.471 54.466 -2.995 RESID 73 (A): CB 16.095 16.095 18.228 -2.133 RESID 73 (A): H 8.466 8.466 8.018 0.448 RESID 74 (S): N 112.214 112.214 115.906 -3.692 RESID 74 (S): HA 4.552 4.552 4.275 0.277 RESID 74 (S): CA 57.492 57.492 61.815 -4.323 RESID 74 (S): CB 62.101 62.101 63.101 -1.000 RESID 74 (S): H 8.019 8.019 7.698 0.321 RESID 75 (V): N 121.652 121.652 120.748 0.904 RESID 75 (V): HA 3.255 3.255 3.816 -0.561 RESID 75 (V): CA 65.007 65.007 66.498 -1.491 RESID 75 (V): CB 29.350 29.350 30.940 -1.590 RESID 75 (V): H 7.222 7.222 8.787 -1.565 RESID 76 (T): N 113.812 113.812 114.431 -0.619 RESID 76 (T): HA 3.963 3.963 3.991 -0.028 RESID 76 (T): CA 63.804 63.804 66.524 -2.720 RESID 76 (T): CB 65.567 65.567 68.475 -2.908 RESID 76 (T): H 8.107 8.107 7.578 0.529 RESID 77 (E): N 121.634 121.634 122.176 -0.542 RESID 77 (E): HA 4.033 4.033 4.117 -0.084 RESID 77 (E): CA 56.356 56.356 59.090 -2.733 RESID 77 (E): CB 27.032 27.032 29.520 -2.488 RESID 77 (E): H 7.737 7.737 7.827 -0.090 RESID 78 (I): N 119.383 119.383 119.389 -0.006 RESID 78 (I): HA 3.611 3.611 3.634 -0.023 RESID 78 (I): CA 63.089 63.089 65.762 -2.673 RESID 78 (I): CB 35.616 35.616 38.135 -2.519 RESID 78 (I): H 7.694 7.694 7.741 -0.047 RESID 79 (Q): N 116.015 116.015 114.856 1.159 RESID 79 (Q): HA 3.928 3.928 4.162 -0.234 RESID 79 (Q): CA 56.668 56.668 57.458 -0.790 RESID 79 (Q): CB 26.407 26.407 28.723 -2.316 RESID 79 (Q): H 8.319 8.319 7.551 0.768 RESID 80 (E): N 116.824 116.824 117.779 -0.955 RESID 80 (E): HA 4.067 4.067 4.165 -0.098 RESID 80 (E): CA 55.591 55.591 57.660 -2.069 RESID 80 (E): CB 27.429 27.429 30.296 -2.867 RESID 80 (E): H 7.884 7.884 7.636 0.248 RESID 81 (K): N 118.113 118.113 117.193 0.920 RESID 81 (K): HA 4.194 4.194 4.411 -0.217 RESID 81 (K): CA 54.843 54.843 56.569 -1.726 RESID 81 (K): CB 32.776 32.776 33.778 -1.002 RESID 81 (K): H 7.396 7.396 8.145 -0.749 RESID 82 (W): N 119.572 119.572 121.032 -1.460 RESID 82 (W): HA 4.112 4.112 4.795 -0.683 RESID 82 (W): CA 55.919 55.919 56.751 -0.832 RESID 82 (W): CB 27.453 27.453 30.353 -2.900 RESID 82 (W): H 7.966 7.966 7.522 0.444 RESID 83 (H): N 126.139 126.139 128.503 -2.364 RESID 83 (H): HA 4.664 4.664 4.973 -0.309 RESID 83 (H): CA 51.655 51.655 55.302 -3.647 RESID 83 (H): CB 28.017 28.017 30.439 -2.421 RESID 83 (H): H 8.566 8.566 8.200 0.366 RESID 84 (D): N 125.751 125.751 121.772 3.979 RESID 84 (D): HA 4.999 4.999 4.639 0.360 RESID 84 (D): CA 52.619 52.619 55.380 -2.761 RESID 84 (D): CB 39.741 39.741 41.250 -1.509 RESID 84 (D): H 8.913 8.913 8.785 0.128 RESID 85 (S): N 116.332 116.332 114.477 1.855 RESID 85 (S): HA 4.924 4.924 4.566 0.358 RESID 85 (S): CA 53.657 53.657 57.236 -3.579 RESID 85 (S): CB 64.982 64.982 64.963 0.019 RESID 85 (S): H 9.621 9.621 8.309 1.312 RESID 86 (R): N 118.680 118.680 124.991 -6.311 RESID 86 (R): HA 4.058 4.058 4.205 -0.147 RESID 86 (R): CA 55.847 55.847 58.854 -3.007 RESID 86 (R): CB 27.132 27.132 29.898 -2.766 RESID 86 (R): H 8.695 8.695 8.935 -0.240 RESID 87 (R): N 117.323 117.323 116.782 0.541 RESID 87 (R): HA 4.276 4.276 4.471 -0.195 RESID 87 (R): CA 53.989 53.989 55.399 -1.410 RESID 87 (R): CB 29.582 29.582 32.199 -2.617 RESID 87 (R): H 7.710 7.710 8.251 -0.541 RESID 88 (W): N 115.976 115.976 120.925 -4.949 RESID 88 (W): HA 5.877 5.877 5.189 0.688 RESID 88 (W): CA 52.411 52.411 57.025 -4.614 RESID 88 (W): CB 32.110 32.110 31.851 0.259 RESID 88 (W): H 7.374 7.374 8.010 -0.636 RESID 89 (Q): N 118.426 118.426 121.057 -2.631 RESID 89 (Q): HA 5.527 5.527 5.093 0.434 RESID 89 (Q): CA 52.665 52.665 54.003 -1.338 RESID 89 (Q): CB 29.926 29.926 31.884 -1.958 RESID 89 (Q): H 8.803 8.803 9.076 -0.273 RESID 90 (L): N 127.680 127.680 122.201 5.479 RESID 90 (L): HA 5.229 5.229 5.005 0.224 RESID 90 (L): CA 50.846 50.846 53.353 -2.507 RESID 90 (L): CB 39.965 39.965 44.120 -4.155 RESID 90 (L): H 8.518 8.518 8.684 -0.166 RESID 91 (S): N 121.513 121.513 115.414 6.099 RESID 91 (S): HA 4.639 4.639 4.667 -0.028 RESID 91 (S): CA 54.241 54.241 57.446 -3.205 RESID 91 (S): CB 63.274 63.274 65.238 -1.964 RESID 91 (S): H 8.979 8.979 8.067 0.912 RESID 92 (V): N 120.290 120.290 119.451 0.839 RESID 92 (V): HA 4.116 4.116 4.084 0.032 RESID 92 (V): CA 59.889 59.889 60.243 -0.354 RESID 92 (V): CB 30.225 30.225 34.495 -4.270 RESID 92 (V): H 8.277 8.277 8.274 0.003 RESID 93 (A): N 130.076 130.076 129.276 0.800 RESID 93 (A): HA 4.179 4.179 4.730 -0.551 RESID 93 (A): CA 50.193 50.193 51.619 -1.426 RESID 93 (A): CB 16.620 16.620 19.679 -3.059 RESID 93 (A): H 8.521 8.521 8.519 0.002 RESID 94 (T): N 113.705 113.705 115.447 -1.742 RESID 94 (T): HA 4.190 4.190 4.192 -0.002 RESID 94 (T): CA 65.409 65.409 63.962 1.447 RESID 94 (T): CB 67.702 67.702 69.052 -1.350 RESID 94 (T): H 8.099 8.099 8.318 -0.219 N HA C CA CB H RESID 4 (S): 0.460 -0.242 ----- -2.590 -2.306 0.238 RESID 5 (G): -0.790 ----- ----- -1.774 ----- 0.348 RESID 6 (A): 0.279 -0.236 ----- -1.621 -2.949 0.030 RESID 7 (T): -0.918 -0.195 ----- -2.875 -2.129 0.183 RESID 8 (S): 1.891 0.050 ----- -2.763 -2.171 -0.151 RESID 9 (V): -0.787 -0.319 ----- -2.646 -2.064 -0.264 RESID 10 (D): -4.057 -0.223 ----- -2.935 -2.908 -0.280 RESID 11 (Q): 3.520 -0.350 ----- -1.214 -4.181 0.483 RESID 12 (R): 1.440 0.022 ----- 1.904 -2.235 -0.448 RESID 13 (S): 10.242 -0.149 ----- -0.690 -4.205 0.939 RESID 14 (L): -5.542 -0.109 ----- -2.888 -1.944 -0.846 RESID 15 (I): 8.021 -0.435 ----- -0.896 -1.358 0.300 RESID 16 (N): 1.334 0.206 ----- ----- -2.079 -0.238 RESID 17 (S): 4.091 -0.147 ----- -2.761 -3.023 -0.066 RESID 18 (N): 2.909 -0.168 ----- ----- -4.305 0.462 RESID 19 (V): 1.440 -0.240 ----- -0.542 -2.432 -0.336 RESID 20 (G): 1.875 ----- ----- -2.612 ----- 0.895 RESID 21 (F): 0.647 0.099 ----- -3.624 -1.742 -0.193 RESID 22 (V): 0.802 -0.274 ----- -3.203 -2.474 0.044 RESID 23 (T): 0.573 0.189 ----- -3.268 -3.253 -0.222 RESID 24 (M): 2.993 0.177 ----- -3.389 -3.870 0.556 RESID 25 (I): -1.169 0.039 ----- -2.208 -3.101 0.313 RESID 26 (L): 4.957 0.502 ----- -3.000 -3.841 0.011 RESID 27 (Q): 2.181 -0.248 ----- ----- -2.352 0.391 RESID 28 (C): 1.014 0.252 ----- -1.904 0.116 -0.137 RESID 29 (S): 4.920 -0.604 ----- -0.294 -1.750 0.434 RESID 30 (I): 3.049 -0.083 ----- -3.203 -1.622 0.515 RESID 31 (E): -2.317 -0.613 ----- -2.592 -2.699 -0.536 RESID 32 (M): 0.349 -0.056 ----- -1.944 0.419 -0.318 RESID 33 (P): ----- -0.121 ----- -2.548 -1.919 ----- RESID 34 (N): -6.313 -0.267 ----- -2.093 -2.465 -0.800 RESID 35 (I): 3.118 -0.103 ----- -0.265 -2.200 0.369 RESID 36 (S): 2.271 0.026 ----- -2.816 -3.095 0.820 RESID 37 (Y): 1.699 0.075 ----- -3.419 -1.886 -0.962 RESID 38 (A): -0.436 -0.015 ----- -2.760 -1.218 -0.507 RESID 39 (W): -3.165 -0.032 ----- -3.017 -1.526 -0.554 RESID 40 (K): -1.511 -0.013 ----- -3.724 -2.086 -0.366 RESID 41 (E): 0.120 0.104 ----- -3.564 -2.874 -0.792 RESID 42 (L): -3.125 -0.327 ----- -2.245 -1.526 -0.523 RESID 43 (K): -1.748 -0.236 ----- -3.660 -2.158 0.090 RESID 44 (E): 1.147 -0.162 ----- -2.133 -2.718 0.023 RESID 45 (Q): -3.234 0.066 ----- 0.291 -1.959 -0.387 RESID 46 (L): -0.366 0.025 ----- -3.042 -3.352 0.565 RESID 47 (G): 2.415 ----- ----- -2.612 ----- -0.112 RESID 48 (E): -3.890 -0.277 ----- -2.281 -2.302 -0.444 RESID 49 (E): -2.873 0.050 ----- -1.918 -2.859 0.050 RESID 50 (I): 0.172 0.213 ----- -5.718 -2.793 0.330 RESID 51 (D): -0.288 -0.145 ----- -2.763 -2.028 -0.561 RESID 52 (S): -1.317 0.226 ----- -3.778 -2.040 -0.274 RESID 53 (K): 1.171 -0.032 ----- -2.438 -0.950 -0.206 RESID 54 (V): -2.020 0.543 ----- -3.099 -1.598 -0.299 RESID 55 (K): 2.008 0.462 ----- -3.389 -0.090 1.217 RESID 56 (G): 0.975 ----- ----- 0.113 ----- -0.012 RESID 57 (M): -9.605 0.452 ----- -2.948 -2.596 0.013 RESID 58 (V): 5.271 -0.244 ----- -2.903 -0.984 -0.029 RESID 59 (F): -1.693 0.517 ----- -2.962 -1.966 -0.200 RESID 60 (L): -3.410 -0.141 ----- -2.536 -3.041 0.030 RESID 61 (K): 0.935 -0.198 ----- -2.011 -2.603 -0.041 RESID 62 (G): 2.196 ----- ----- -1.541 ----- 0.711 RESID 63 (K): -9.251 ----- ----- ----- ----- -0.242 RESID 64 (L): ----- -0.430 ----- -1.875 -4.263 ----- RESID 65 (G): -0.321 ----- ----- -2.558 ----- 0.033 RESID 66 (V): -7.066 0.456 ----- -3.688 -1.326 0.547 RESID 67 (C): -0.811 0.437 ----- -2.712 -3.109 -0.146 RESID 68 (F): 1.212 -0.164 ----- -2.938 -3.262 0.154 RESID 69 (D): -2.137 0.921 ----- -4.855 -0.757 0.597 RESID 70 (V): -3.054 0.521 ----- -3.072 -2.059 -0.033 RESID 71 (P): ----- -0.609 ----- -3.589 -2.497 ----- RESID 72 (T): -0.161 -0.389 ----- -3.238 -2.669 -0.277 RESID 73 (A): -2.522 -0.056 ----- -2.995 -2.133 0.448 RESID 74 (S): -3.692 0.277 ----- -4.323 -1.000 0.321 RESID 75 (V): 0.904 -0.561 ----- -1.491 -1.590 -1.565 RESID 76 (T): -0.619 -0.028 ----- -2.720 -2.908 0.529 RESID 77 (E): -0.542 -0.084 ----- -2.733 -2.488 -0.090 RESID 78 (I): -0.006 -0.023 ----- -2.673 -2.519 -0.047 RESID 79 (Q): 1.159 -0.234 ----- -0.790 -2.316 0.768 RESID 80 (E): -0.955 -0.098 ----- -2.069 -2.867 0.248 RESID 81 (K): 0.920 -0.217 ----- -1.726 -1.002 -0.749 RESID 82 (W): -1.460 -0.683 ----- -0.832 -2.900 0.444 RESID 83 (H): -2.364 -0.309 ----- -3.647 -2.421 0.366 RESID 84 (D): 3.979 0.360 ----- -2.761 -1.509 0.128 RESID 85 (S): 1.855 0.358 ----- -3.579 0.019 1.312 RESID 86 (R): -6.311 -0.147 ----- -3.007 -2.766 -0.240 RESID 87 (R): 0.541 -0.195 ----- -1.410 -2.617 -0.541 RESID 88 (W): -4.949 0.688 ----- -4.614 0.259 -0.636 RESID 89 (Q): -2.631 0.434 ----- -1.338 -1.958 -0.273 RESID 90 (L): 5.479 0.224 ----- -2.507 -4.155 -0.166 RESID 91 (S): 6.099 -0.028 ----- -3.205 -1.964 0.912 RESID 92 (V): 0.839 0.032 ----- -0.354 -4.270 0.003 RESID 93 (A): 0.800 -0.551 ----- -1.426 -3.059 0.002 RESID 94 (T): -1.742 -0.002 ----- 1.447 -1.350 -0.219 DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 89 Average Difference: -0.026 +/- 3.413 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 85 Average Difference: 0.037 +/- 0.315 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: 2.720 ppm Count: 88 Average Difference: 2.422 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 2.482 ppm Count: 85 Average Difference: 2.269 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 89 Average Difference: -0.010 +/- 0.493 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 119.396 4.226 RESID 3 (I): HA 4.115 4.115 4.434 -0.319 RESID 3 (I): CA 58.302 58.302 60.667 -2.365 RESID 3 (I): CB 36.212 36.212 39.685 -3.473 RESID 3 (I): H 8.271 8.271 8.420 -0.149 RESID 4 (S): N 120.605 120.605 121.541 -0.936 RESID 4 (S): HA 4.368 4.368 4.649 -0.281 RESID 4 (S): CA 55.796 55.796 57.426 -1.630 RESID 4 (S): CB 60.945 60.945 65.033 -4.088 RESID 4 (S): H 8.425 8.425 8.599 -0.174 RESID 5 (G): N 111.455 111.455 110.204 1.251 RESID 5 (G): CA 42.781 42.781 45.510 -2.728 RESID 5 (G): H 8.406 8.406 8.630 -0.224 RESID 6 (A): N 123.660 123.660 121.531 2.129 RESID 6 (A): HA 4.319 4.319 4.590 -0.271 RESID 6 (A): CA 49.894 49.894 51.739 -1.845 RESID 6 (A): CB 16.928 16.928 19.884 -2.956 RESID 6 (A): H 8.103 8.103 7.338 0.765 RESID 7 (T): N 113.014 113.014 113.244 -0.230 RESID 7 (T): HA 4.309 4.309 4.265 0.044 RESID 7 (T): CA 58.886 58.886 62.475 -3.590 RESID 7 (T): CB 67.461 67.461 68.849 -1.387 RESID 7 (T): H 8.108 8.108 8.318 -0.210 RESID 8 (S): N 118.032 118.032 118.636 -0.604 RESID 8 (S): HA 4.434 4.434 4.446 -0.012 RESID 8 (S): CA 55.537 55.537 58.542 -3.005 RESID 8 (S): CB 61.305 61.305 63.979 -2.674 RESID 8 (S): H 8.222 8.222 7.961 0.261 RESID 9 (V): N 121.129 121.129 118.933 2.196 RESID 9 (V): HA 4.022 4.022 4.074 -0.052 RESID 9 (V): CA 60.014 60.014 62.951 -2.937 RESID 9 (V): CB 30.139 30.139 31.572 -1.433 RESID 9 (V): H 8.098 8.098 8.422 -0.324 RESID 10 (D): N 123.102 123.102 120.960 2.142 RESID 10 (D): HA 4.503 4.503 4.787 -0.284 RESID 10 (D): CA 51.635 51.635 53.432 -1.797 RESID 10 (D): CB 38.671 38.671 39.927 -1.256 RESID 10 (D): H 8.242 8.242 8.036 0.206 RESID 11 (Q): N 121.449 121.449 116.945 4.504 RESID 11 (Q): HA 4.165 4.165 4.545 -0.380 RESID 11 (Q): CA 53.773 53.773 55.131 -1.358 RESID 11 (Q): CB 26.558 26.558 30.788 -4.230 RESID 11 (Q): H 8.247 8.247 7.488 0.759 RESID 12 (R): N 121.029 121.029 120.374 0.655 RESID 12 (R): HA 4.227 4.227 4.322 -0.095 RESID 12 (R): CA 59.634 59.634 55.950 3.684 RESID 12 (R): CB 28.284 28.284 32.182 -3.898 RESID 12 (R): H 8.215 8.215 8.619 -0.404 RESID 13 (S): N 121.168 121.168 112.855 8.313 RESID 13 (S): HA 4.327 4.327 4.756 -0.429 RESID 13 (S): CA 56.317 56.317 57.640 -1.323 RESID 13 (S): CB 61.153 61.153 66.395 -5.242 RESID 13 (S): H 8.483 8.483 7.843 0.640 RESID 14 (L): N 115.731 115.731 123.009 -7.278 RESID 14 (L): HA 4.247 4.247 4.374 -0.127 RESID 14 (L): CA 52.873 52.873 55.509 -2.636 RESID 14 (L): CB 39.689 39.689 41.150 -1.461 RESID 14 (L): H 8.124 8.124 8.658 -0.534 RESID 15 (I): N 119.991 119.991 112.979 7.012 RESID 15 (I): HA 3.997 3.997 4.469 -0.472 RESID 15 (I): CA 58.840 58.840 60.311 -1.471 RESID 15 (I): CB 36.205 36.205 38.255 -2.050 RESID 15 (I): H 7.859 7.859 7.504 0.355 RESID 16 (N): N 120.780 120.780 122.190 -1.410 RESID 16 (N): HA 4.713 4.713 4.500 0.213 RESID 16 (N): CB 36.453 36.453 38.347 -1.894 RESID 16 (N): H 8.014 8.014 8.427 -0.413 RESID 17 (S): N 115.640 115.640 109.591 6.049 RESID 17 (S): HA 4.300 4.300 4.523 -0.223 RESID 17 (S): CA 56.001 56.001 57.485 -1.484 RESID 17 (S): CB 60.894 60.894 63.682 -2.788 RESID 17 (S): H 8.121 8.121 7.978 0.143 RESID 18 (N): N 121.876 121.876 119.812 2.064 RESID 18 (N): HA 4.731 4.731 5.006 -0.275 RESID 18 (N): CB 36.293 36.293 40.651 -4.359 RESID 18 (N): H 8.376 8.376 7.592 0.784 RESID 19 (V): N 120.480 120.480 121.525 -1.045 RESID 19 (V): HA 4.029 4.029 4.275 -0.246 RESID 19 (V): CA 60.348 60.348 60.566 -0.218 RESID 19 (V): CB 29.903 29.903 32.035 -2.132 RESID 19 (V): H 8.022 8.022 8.335 -0.313 RESID 20 (G): N 112.265 112.265 111.024 1.241 RESID 20 (G): CA 42.698 42.698 45.453 -2.755 RESID 20 (G): H 8.567 8.567 8.216 0.351 RESID 21 (F): N 119.701 119.701 120.691 -0.990 RESID 21 (F): HA 5.133 5.133 5.676 -0.543 RESID 21 (F): CA 54.358 54.358 56.734 -2.376 RESID 21 (F): CB 40.894 40.894 43.498 -2.604 RESID 21 (F): H 7.917 7.917 7.683 0.234 RESID 22 (V): N 120.733 120.733 121.444 -0.711 RESID 22 (V): HA 4.261 4.261 4.510 -0.249 RESID 22 (V): CA 57.972 57.972 59.931 -1.959 RESID 22 (V): CB 33.078 33.078 36.266 -3.188 RESID 22 (V): H 9.221 9.221 9.028 0.193 RESID 23 (T): N 123.388 123.388 123.772 -0.384 RESID 23 (T): HA 4.967 4.967 4.553 0.414 RESID 23 (T): CA 59.731 59.731 63.902 -4.171 RESID 23 (T): CB 66.715 66.715 69.437 -2.722 RESID 23 (T): H 8.403 8.403 8.681 -0.278 RESID 24 (M): N 125.957 125.957 122.839 3.118 RESID 24 (M): HA 4.702 4.702 4.526 0.176 RESID 24 (M): CA 51.056 51.056 54.629 -3.573 RESID 24 (M): CB 32.115 32.115 35.383 -3.268 RESID 24 (M): H 9.289 9.289 8.824 0.465 RESID 25 (I): N 117.652 117.652 119.708 -2.056 RESID 25 (I): HA 4.399 4.399 4.383 0.016 RESID 25 (I): CA 56.759 56.759 59.009 -2.250 RESID 25 (I): CB 37.870 37.870 38.691 -0.821 RESID 25 (I): H 8.572 8.572 8.392 0.180 RESID 26 (L): N 130.281 130.281 129.426 0.855 RESID 26 (L): HA 5.214 5.214 4.735 0.479 RESID 26 (L): CA 50.111 50.111 53.160 -3.049 RESID 26 (L): CB 41.363 41.363 44.698 -3.335 RESID 26 (L): H 8.901 8.901 8.551 0.350 RESID 27 (Q): N 125.400 125.400 123.168 2.232 RESID 27 (Q): HA 4.773 4.773 4.794 -0.021 RESID 27 (Q): CB 29.511 29.511 32.993 -3.482 RESID 27 (Q): H 9.330 9.330 8.344 0.986 RESID 28 (C): N 124.065 124.065 119.510 4.555 RESID 28 (C): HA 5.123 5.123 4.807 0.316 RESID 28 (C): CA 53.035 53.035 56.051 -3.016 RESID 28 (C): CB 29.179 29.179 30.276 -1.097 RESID 28 (C): H 8.585 8.585 7.975 0.610 RESID 29 (S): N 121.076 121.076 117.245 3.831 RESID 29 (S): HA 4.160 4.160 4.485 -0.325 RESID 29 (S): CA 57.073 57.073 59.228 -2.155 RESID 29 (S): CB 60.725 60.725 63.060 -2.335 RESID 29 (S): H 8.519 8.519 8.364 0.155 RESID 30 (I): N 117.987 117.987 113.998 3.989 RESID 30 (I): HA 4.308 4.308 4.374 -0.066 RESID 30 (I): CA 56.581 56.581 58.645 -2.064 RESID 30 (I): CB 39.391 39.391 40.532 -1.141 RESID 30 (I): H 7.343 7.343 6.840 0.503 RESID 31 (E): N 119.585 119.585 122.030 -2.445 RESID 31 (E): HA 3.678 3.678 4.339 -0.661 RESID 31 (E): CA 54.224 54.224 57.428 -3.204 RESID 31 (E): CB 27.361 27.361 30.300 -2.939 RESID 31 (E): H 7.901 7.901 8.403 -0.502 RESID 32 (M): N 126.504 126.504 124.864 1.640 RESID 32 (M): HA 4.297 4.297 4.704 -0.407 RESID 32 (M): CA 50.919 50.919 52.380 -1.461 RESID 32 (M): CB 32.696 32.696 33.206 -0.510 RESID 32 (M): H 8.406 8.406 8.501 -0.095 RESID 33 (P): HA 4.191 4.191 4.303 -0.112 RESID 33 (P): CA 61.767 61.767 64.053 -2.286 RESID 33 (P): CB 30.026 30.026 31.836 -1.810 RESID 34 (N): N 107.313 107.313 115.571 -8.258 RESID 34 (N): HA 4.816 4.816 5.009 -0.193 RESID 34 (N): CA 49.972 49.972 52.213 -2.241 RESID 34 (N): CB 38.137 38.137 40.472 -2.335 RESID 34 (N): H 7.077 7.077 8.166 -1.089 RESID 35 (I): N 122.015 122.015 122.130 -0.115 RESID 35 (I): HA 3.943 3.943 4.049 -0.106 RESID 35 (I): CA 61.775 61.775 63.299 -1.524 RESID 35 (I): CB 36.390 36.390 38.665 -2.275 RESID 35 (I): H 9.109 9.109 9.076 0.033 RESID 36 (S): N 119.851 119.851 116.046 3.805 RESID 36 (S): HA 4.366 4.366 4.447 -0.081 RESID 36 (S): CA 59.274 59.274 61.712 -2.438 RESID 36 (S): CB 59.818 59.818 62.441 -2.623 RESID 36 (S): H 8.936 8.936 8.482 0.454 RESID 37 (Y): N 122.338 122.338 121.787 0.551 RESID 37 (Y): HA 4.203 4.203 4.170 0.033 RESID 37 (Y): CA 59.185 59.185 62.662 -3.477 RESID 37 (Y): CB 36.393 36.393 38.021 -1.628 RESID 37 (Y): H 7.808 7.808 8.163 -0.355 RESID 38 (A): N 120.761 120.761 121.613 -0.852 RESID 38 (A): HA 3.871 3.871 3.589 0.282 RESID 38 (A): CA 51.797 51.797 54.720 -2.923 RESID 38 (A): CB 16.656 16.656 17.788 -1.132 RESID 38 (A): H 7.364 7.364 7.935 -0.571 RESID 39 (W): N 115.813 115.813 118.912 -3.099 RESID 39 (W): HA 4.076 4.076 4.037 0.039 RESID 39 (W): CA 57.730 57.730 60.970 -3.240 RESID 39 (W): CB 27.712 27.712 29.184 -1.472 RESID 39 (W): H 7.134 7.134 7.673 -0.539 RESID 40 (K): N 117.209 117.209 118.263 -1.054 RESID 40 (K): HA 3.849 3.849 3.869 -0.020 RESID 40 (K): CA 56.984 56.984 59.955 -2.971 RESID 40 (K): CB 29.989 29.989 32.161 -2.172 RESID 40 (K): H 8.091 8.091 8.318 -0.227 RESID 41 (E): N 119.521 119.521 119.918 -0.397 RESID 41 (E): HA 3.954 3.954 3.925 0.029 RESID 41 (E): CA 55.902 55.902 59.073 -3.171 RESID 41 (E): CB 25.922 25.922 28.823 -2.901 RESID 41 (E): H 6.674 6.674 7.612 -0.938 RESID 42 (L): N 117.269 117.269 119.948 -2.679 RESID 42 (L): HA 3.887 3.887 4.169 -0.282 RESID 42 (L): CA 55.840 55.840 58.191 -2.351 RESID 42 (L): CB 39.838 39.838 41.857 -2.019 RESID 42 (L): H 7.866 7.866 8.392 -0.526 RESID 43 (K): N 117.633 117.633 118.962 -1.329 RESID 43 (K): HA 3.969 3.969 4.213 -0.244 RESID 43 (K): CA 56.007 56.007 59.145 -3.138 RESID 43 (K): CB 30.092 30.092 32.207 -2.115 RESID 43 (K): H 8.458 8.458 8.321 0.137 RESID 44 (E): N 120.906 120.906 119.587 1.319 RESID 44 (E): HA 3.843 3.843 4.016 -0.173 RESID 44 (E): CA 56.955 56.955 59.016 -2.061 RESID 44 (E): CB 26.855 26.855 29.698 -2.843 RESID 44 (E): H 8.013 8.013 7.875 0.138 RESID 45 (Q): N 113.584 113.584 116.355 -2.771 RESID 45 (Q): HA 4.138 4.138 4.069 0.069 RESID 45 (Q): CA 58.177 58.177 57.881 0.296 RESID 45 (Q): CB 27.536 27.536 29.268 -1.732 RESID 45 (Q): H 7.665 7.665 8.088 -0.423 RESID 46 (L): N 114.594 114.594 115.419 -0.825 RESID 46 (L): HA 4.470 4.470 4.595 -0.125 RESID 46 (L): CA 51.929 51.929 54.706 -2.776 RESID 46 (L): CB 39.636 39.636 43.181 -3.545 RESID 46 (L): H 8.652 8.652 8.276 0.376 RESID 47 (G): N 110.084 110.084 106.749 3.335 RESID 47 (G): CA 41.839 41.839 44.408 -2.570 RESID 47 (G): H 7.642 7.642 7.246 0.396 RESID 48 (E): N 118.535 118.535 122.180 -3.645 RESID 48 (E): HA 3.712 3.712 3.988 -0.276 RESID 48 (E): CA 56.422 56.422 58.737 -2.315 RESID 48 (E): CB 27.465 27.465 29.850 -2.385 RESID 48 (E): H 8.348 8.348 8.796 -0.449 RESID 49 (E): N 114.460 114.460 117.700 -3.240 RESID 49 (E): HA 4.373 4.373 4.212 0.161 RESID 49 (E): CA 54.413 54.413 56.420 -2.007 RESID 49 (E): CB 25.961 25.961 28.121 -2.160 RESID 49 (E): H 8.498 8.498 8.347 0.151 RESID 50 (I): N 121.524 121.524 121.635 -0.111 RESID 50 (I): HA 4.102 4.102 3.842 0.260 RESID 50 (I): CA 57.703 57.703 62.478 -4.775 RESID 50 (I): CB 35.737 35.737 37.908 -2.171 RESID 50 (I): H 7.617 7.617 7.434 0.183 RESID 51 (D): N 119.881 119.881 120.390 -0.509 RESID 51 (D): HA 4.300 4.300 4.508 -0.208 RESID 51 (D): CA 53.532 53.532 57.126 -3.594 RESID 51 (D): CB 37.198 37.198 39.622 -2.424 RESID 51 (D): H 7.926 7.926 8.395 -0.469 RESID 52 (S): N 113.164 113.164 115.300 -2.136 RESID 52 (S): HA 4.403 4.403 4.236 0.167 RESID 52 (S): CA 56.968 56.968 60.920 -3.952 RESID 52 (S): CB 61.183 61.183 63.199 -2.016 RESID 52 (S): H 7.888 7.888 8.081 -0.193 RESID 53 (K): N 120.411 120.411 116.673 3.738 RESID 53 (K): HA 4.454 4.454 4.559 -0.105 RESID 53 (K): CA 53.813 53.813 55.115 -1.302 RESID 53 (K): CB 32.359 32.359 33.369 -1.010 RESID 53 (K): H 7.714 7.714 7.931 -0.217 RESID 54 (V): N 116.701 116.701 119.291 -2.590 RESID 54 (V): HA 4.467 4.467 4.807 -0.340 RESID 54 (V): CA 59.565 59.565 61.208 -1.643 RESID 54 (V): CB 30.833 30.833 34.172 -3.339 RESID 54 (V): H 7.041 7.041 7.587 -0.546 RESID 55 (K): N 125.891 125.891 124.095 1.796 RESID 55 (K): HA 4.748 4.748 4.726 0.022 RESID 55 (K): CA 51.602 51.602 54.773 -3.171 RESID 55 (K): CB 33.288 33.288 36.308 -3.020 RESID 55 (K): H 9.138 9.138 8.860 0.278 RESID 56 (G): N 109.312 109.312 108.217 1.095 RESID 56 (G): CA 44.716 44.716 46.188 -1.472 RESID 56 (G): H 8.489 8.489 8.783 -0.294 RESID 57 (M): N 118.391 118.391 120.927 -2.536 RESID 57 (M): HA 4.930 4.930 4.730 0.200 RESID 57 (M): CA 53.906 53.906 56.441 -2.535 RESID 57 (M): CB 30.841 30.841 33.231 -2.390 RESID 57 (M): H 8.039 8.039 7.631 0.408 RESID 58 (V): N 124.257 124.257 120.843 3.414 RESID 58 (V): HA 4.449 4.449 4.602 -0.153 RESID 58 (V): CA 57.050 57.050 60.143 -3.093 RESID 58 (V): CB 33.856 33.856 34.488 -0.632 RESID 58 (V): H 8.780 8.780 8.855 -0.075 RESID 59 (F): N 120.512 120.512 123.860 -3.348 RESID 59 (F): HA 4.975 4.975 4.481 0.494 RESID 59 (F): CA 56.564 56.564 59.588 -3.024 RESID 59 (F): CB 37.690 37.690 39.780 -2.090 RESID 59 (F): H 8.432 8.432 8.625 -0.193 RESID 60 (L): N 120.934 120.934 122.725 -1.791 RESID 60 (L): HA 4.376 4.376 4.770 -0.394 RESID 60 (L): CA 51.227 51.227 53.348 -2.121 RESID 60 (L): CB 40.525 40.525 43.776 -3.251 RESID 60 (L): H 8.291 8.291 8.800 -0.509 RESID 61 (K): N 122.117 122.117 121.456 0.661 RESID 61 (K): HA 3.981 3.981 4.051 -0.070 RESID 61 (K): CA 55.543 55.543 57.935 -2.392 RESID 61 (K): CB 29.642 29.642 32.957 -3.315 RESID 61 (K): H 8.371 8.371 8.559 -0.188 RESID 62 (G): N 114.590 114.590 113.475 1.115 RESID 62 (G): CA 42.972 42.972 45.493 -2.521 RESID 62 (G): H 8.870 8.870 8.899 -0.029 RESID 63 (K): N 111.406 111.406 116.364 -4.958 RESID 63 (K): H 8.129 8.129 7.838 0.291 RESID 64 (L): HA 4.466 4.466 4.786 -0.320 RESID 64 (L): CA 52.271 52.271 54.255 -1.984 RESID 64 (L): CB 38.456 38.456 42.644 -4.188 RESID 65 (G): N 105.164 105.164 104.881 0.283 RESID 65 (G): CA 42.592 42.592 45.453 -2.861 RESID 65 (G): H 7.375 7.375 7.367 0.008 RESID 66 (V): N 111.490 111.490 118.257 -6.767 RESID 66 (V): HA 5.391 5.391 4.942 0.449 RESID 66 (V): CA 56.267 56.267 60.110 -3.843 RESID 66 (V): CB 34.051 34.051 36.467 -2.416 RESID 66 (V): H 9.127 9.127 8.270 0.857 RESID 67 (C): N 116.847 116.847 122.006 -5.159 RESID 67 (C): HA 5.494 5.494 5.079 0.415 RESID 67 (C): CA 52.870 52.870 56.592 -3.722 RESID 67 (C): CB 28.485 28.485 31.572 -3.087 RESID 67 (C): H 8.914 8.914 8.568 0.346 RESID 68 (F): N 116.013 116.013 115.168 0.845 RESID 68 (F): HA 4.640 4.640 4.750 -0.110 RESID 68 (F): CA 53.636 53.636 56.591 -2.955 RESID 68 (F): CB 36.964 36.964 40.538 -3.575 RESID 68 (F): H 8.118 8.118 8.306 -0.188 RESID 69 (D): N 119.562 119.562 120.412 -0.850 RESID 69 (D): HA 5.737 5.737 5.548 0.189 RESID 69 (D): CA 50.163 50.163 53.951 -3.788 RESID 69 (D): CB 40.589 40.589 44.037 -3.448 RESID 69 (D): H 8.999 8.999 8.847 0.152 RESID 70 (V): N 114.283 114.283 114.657 -0.374 RESID 70 (V): HA 5.334 5.334 4.968 0.366 RESID 70 (V): CA 54.964 54.964 57.439 -2.475 RESID 70 (V): CB 31.536 31.536 34.381 -2.845 RESID 70 (V): H 8.913 8.913 8.966 -0.053 RESID 71 (P): HA 4.227 4.227 4.218 0.009 RESID 71 (P): CA 59.838 59.838 61.990 -2.152 RESID 71 (P): CB 29.473 29.473 31.046 -1.573 RESID 72 (T): N 121.039 121.039 122.899 -1.860 RESID 72 (T): HA 3.597 3.597 3.800 -0.203 RESID 72 (T): CA 63.671 63.671 67.007 -3.336 RESID 72 (T): CB 65.826 65.826 68.319 -2.493 RESID 72 (T): H 8.235 8.235 8.073 0.162 RESID 73 (A): N 120.196 120.196 120.641 -0.445 RESID 73 (A): HA 4.143 4.143 4.586 -0.443 RESID 73 (A): CA 51.471 51.471 53.629 -2.158 RESID 73 (A): CB 16.095 16.095 18.124 -2.029 RESID 73 (A): H 8.466 8.466 7.927 0.539 RESID 74 (S): N 112.214 112.214 112.350 -0.136 RESID 74 (S): HA 4.552 4.552 4.590 -0.038 RESID 74 (S): CA 57.492 57.492 59.326 -1.834 RESID 74 (S): CB 62.101 62.101 64.321 -2.220 RESID 74 (S): H 8.019 8.019 7.837 0.182 RESID 75 (V): N 121.652 121.652 123.284 -1.632 RESID 75 (V): HA 3.255 3.255 3.630 -0.375 RESID 75 (V): CA 65.007 65.007 66.312 -1.305 RESID 75 (V): CB 29.350 29.350 31.074 -1.724 RESID 75 (V): H 7.222 7.222 7.691 -0.469 RESID 76 (T): N 113.812 113.812 115.410 -1.598 RESID 76 (T): HA 3.963 3.963 3.848 0.115 RESID 76 (T): CA 63.804 63.804 67.218 -3.414 RESID 76 (T): CB 65.567 65.567 68.395 -2.828 RESID 76 (T): H 8.107 8.107 8.014 0.093 RESID 77 (E): N 121.634 121.634 120.895 0.739 RESID 77 (E): HA 4.033 4.033 4.106 -0.073 RESID 77 (E): CA 56.356 56.356 59.312 -2.956 RESID 77 (E): CB 27.032 27.032 29.173 -2.141 RESID 77 (E): H 7.737 7.737 8.210 -0.473 RESID 78 (I): N 119.383 119.383 121.085 -1.702 RESID 78 (I): HA 3.611 3.611 3.802 -0.191 RESID 78 (I): CA 63.089 63.089 64.454 -1.365 RESID 78 (I): CB 35.616 35.616 37.892 -2.276 RESID 78 (I): H 7.694 7.694 7.420 0.274 RESID 79 (Q): N 116.015 116.015 117.457 -1.442 RESID 79 (Q): HA 3.928 3.928 4.010 -0.082 RESID 79 (Q): CA 56.668 56.668 58.819 -2.151 RESID 79 (Q): CB 26.407 26.407 28.597 -2.190 RESID 79 (Q): H 8.319 8.319 8.407 -0.088 RESID 80 (E): N 116.824 116.824 117.690 -0.866 RESID 80 (E): HA 4.067 4.067 4.237 -0.170 RESID 80 (E): CA 55.591 55.591 58.311 -2.720 RESID 80 (E): CB 27.429 27.429 29.665 -2.236 RESID 80 (E): H 7.884 7.884 7.788 0.096 RESID 81 (K): N 118.113 118.113 116.217 1.896 RESID 81 (K): HA 4.194 4.194 4.485 -0.291 RESID 81 (K): CA 54.843 54.843 55.924 -1.081 RESID 81 (K): CB 32.776 32.776 33.312 -0.536 RESID 81 (K): H 7.396 7.396 7.643 -0.247 RESID 82 (W): N 119.572 119.572 121.672 -2.100 RESID 82 (W): HA 4.112 4.112 4.782 -0.670 RESID 82 (W): CA 55.919 55.919 57.211 -1.292 RESID 82 (W): CB 27.453 27.453 30.691 -3.238 RESID 82 (W): H 7.966 7.966 7.593 0.373 RESID 83 (H): N 126.139 126.139 126.461 -0.322 RESID 83 (H): HA 4.664 4.664 4.814 -0.150 RESID 83 (H): CA 51.655 51.655 55.294 -3.639 RESID 83 (H): CB 28.017 28.017 31.843 -3.826 RESID 83 (H): H 8.566 8.566 8.054 0.512 RESID 84 (D): N 125.751 125.751 121.535 4.216 RESID 84 (D): HA 4.999 4.999 4.658 0.341 RESID 84 (D): CA 52.619 52.619 55.312 -2.692 RESID 84 (D): CB 39.741 39.741 41.376 -1.635 RESID 84 (D): H 8.913 8.913 8.668 0.245 RESID 85 (S): N 116.332 116.332 116.868 -0.536 RESID 85 (S): HA 4.924 4.924 4.649 0.275 RESID 85 (S): CA 53.657 53.657 56.919 -3.262 RESID 85 (S): CB 64.982 64.982 64.746 0.237 RESID 85 (S): H 9.621 9.621 8.377 1.244 RESID 86 (R): N 118.680 118.680 122.943 -4.263 RESID 86 (R): HA 4.058 4.058 4.210 -0.152 RESID 86 (R): CA 55.847 55.847 59.116 -3.269 RESID 86 (R): CB 27.132 27.132 30.378 -3.247 RESID 86 (R): H 8.695 8.695 8.960 -0.265 RESID 87 (R): N 117.323 117.323 117.386 -0.063 RESID 87 (R): HA 4.276 4.276 4.480 -0.204 RESID 87 (R): CA 53.989 53.989 55.557 -1.568 RESID 87 (R): CB 29.582 29.582 32.134 -2.552 RESID 87 (R): H 7.710 7.710 8.202 -0.492 RESID 88 (W): N 115.976 115.976 120.013 -4.037 RESID 88 (W): HA 5.877 5.877 5.444 0.433 RESID 88 (W): CA 52.411 52.411 56.233 -3.822 RESID 88 (W): CB 32.110 32.110 32.027 0.083 RESID 88 (W): H 7.374 7.374 7.797 -0.423 RESID 89 (Q): N 118.426 118.426 120.272 -1.846 RESID 89 (Q): HA 5.527 5.527 5.078 0.449 RESID 89 (Q): CA 52.665 52.665 54.858 -2.193 RESID 89 (Q): CB 29.926 29.926 32.058 -2.132 RESID 89 (Q): H 8.803 8.803 8.511 0.292 RESID 90 (L): N 127.680 127.680 121.531 6.149 RESID 90 (L): HA 5.229 5.229 4.797 0.432 RESID 90 (L): CA 50.846 50.846 53.454 -2.608 RESID 90 (L): CB 39.965 39.965 44.487 -4.522 RESID 90 (L): H 8.518 8.518 8.537 -0.019 RESID 91 (S): N 121.513 121.513 114.046 7.467 RESID 91 (S): HA 4.639 4.639 4.549 0.090 RESID 91 (S): CA 54.241 54.241 57.425 -3.184 RESID 91 (S): CB 63.274 63.274 64.896 -1.622 RESID 91 (S): H 8.979 8.979 8.099 0.880 RESID 92 (V): N 120.290 120.290 121.160 -0.870 RESID 92 (V): HA 4.116 4.116 4.097 0.019 RESID 92 (V): CA 59.889 59.889 59.705 0.185 RESID 92 (V): CB 30.225 30.225 34.739 -4.514 RESID 92 (V): H 8.277 8.277 8.280 -0.003 RESID 93 (A): N 130.076 130.076 128.941 1.135 RESID 93 (A): HA 4.179 4.179 4.470 -0.291 RESID 93 (A): CA 50.193 50.193 52.781 -2.588 RESID 93 (A): CB 16.620 16.620 19.072 -2.452 RESID 93 (A): H 8.521 8.521 8.287 0.234 RESID 94 (T): N 113.705 113.705 111.806 1.899 RESID 94 (T): HA 4.190 4.190 4.401 -0.211 RESID 94 (T): CA 65.409 65.409 62.602 2.807 RESID 94 (T): CB 67.702 67.702 69.026 -1.324 RESID 94 (T): H 8.099 8.099 8.521 -0.422 N HA C CA CB H RESID 4 (S): -0.936 -0.281 ----- -1.630 -4.088 -0.174 RESID 5 (G): 1.251 ----- ----- -2.728 ----- -0.224 RESID 6 (A): 2.129 -0.271 ----- -1.845 -2.956 0.765 RESID 7 (T): -0.230 0.044 ----- -3.590 -1.387 -0.210 RESID 8 (S): -0.604 -0.012 ----- -3.005 -2.674 0.261 RESID 9 (V): 2.196 -0.052 ----- -2.937 -1.433 -0.324 RESID 10 (D): 2.142 -0.284 ----- -1.797 -1.256 0.206 RESID 11 (Q): 4.504 -0.380 ----- -1.358 -4.230 0.759 RESID 12 (R): 0.655 -0.095 ----- 3.684 -3.898 -0.404 RESID 13 (S): 8.313 -0.429 ----- -1.323 -5.242 0.640 RESID 14 (L): -7.278 -0.127 ----- -2.636 -1.461 -0.534 RESID 15 (I): 7.012 -0.472 ----- -1.471 -2.050 0.355 RESID 16 (N): -1.410 0.213 ----- ----- -1.894 -0.413 RESID 17 (S): 6.049 -0.223 ----- -1.484 -2.788 0.143 RESID 18 (N): 2.064 -0.275 ----- ----- -4.359 0.784 RESID 19 (V): -1.045 -0.246 ----- -0.218 -2.132 -0.313 RESID 20 (G): 1.241 ----- ----- -2.755 ----- 0.351 RESID 21 (F): -0.990 -0.543 ----- -2.376 -2.604 0.234 RESID 22 (V): -0.711 -0.249 ----- -1.959 -3.188 0.193 RESID 23 (T): -0.384 0.414 ----- -4.171 -2.722 -0.278 RESID 24 (M): 3.118 0.176 ----- -3.573 -3.268 0.465 RESID 25 (I): -2.056 0.016 ----- -2.250 -0.821 0.180 RESID 26 (L): 0.855 0.479 ----- -3.049 -3.335 0.350 RESID 27 (Q): 2.232 -0.021 ----- ----- -3.482 0.986 RESID 28 (C): 4.555 0.316 ----- -3.016 -1.097 0.610 RESID 29 (S): 3.831 -0.325 ----- -2.155 -2.335 0.155 RESID 30 (I): 3.989 -0.066 ----- -2.064 -1.141 0.503 RESID 31 (E): -2.445 -0.661 ----- -3.204 -2.939 -0.502 RESID 32 (M): 1.640 -0.407 ----- -1.461 -0.510 -0.095 RESID 33 (P): ----- -0.112 ----- -2.286 -1.810 ----- RESID 34 (N): -8.258 -0.193 ----- -2.241 -2.335 -1.089 RESID 35 (I): -0.115 -0.106 ----- -1.524 -2.275 0.033 RESID 36 (S): 3.805 -0.081 ----- -2.438 -2.623 0.454 RESID 37 (Y): 0.551 0.033 ----- -3.477 -1.628 -0.355 RESID 38 (A): -0.852 0.282 ----- -2.923 -1.132 -0.571 RESID 39 (W): -3.099 0.039 ----- -3.240 -1.472 -0.539 RESID 40 (K): -1.054 -0.020 ----- -2.971 -2.172 -0.227 RESID 41 (E): -0.397 0.029 ----- -3.171 -2.901 -0.938 RESID 42 (L): -2.679 -0.282 ----- -2.351 -2.019 -0.526 RESID 43 (K): -1.329 -0.244 ----- -3.138 -2.115 0.137 RESID 44 (E): 1.319 -0.173 ----- -2.061 -2.843 0.138 RESID 45 (Q): -2.771 0.069 ----- 0.296 -1.732 -0.423 RESID 46 (L): -0.825 -0.125 ----- -2.776 -3.545 0.376 RESID 47 (G): 3.335 ----- ----- -2.570 ----- 0.396 RESID 48 (E): -3.645 -0.276 ----- -2.315 -2.385 -0.449 RESID 49 (E): -3.240 0.161 ----- -2.007 -2.160 0.151 RESID 50 (I): -0.111 0.260 ----- -4.775 -2.171 0.183 RESID 51 (D): -0.509 -0.208 ----- -3.594 -2.424 -0.469 RESID 52 (S): -2.136 0.167 ----- -3.952 -2.016 -0.193 RESID 53 (K): 3.738 -0.105 ----- -1.302 -1.010 -0.217 RESID 54 (V): -2.590 -0.340 ----- -1.643 -3.339 -0.546 RESID 55 (K): 1.796 0.022 ----- -3.171 -3.020 0.278 RESID 56 (G): 1.095 ----- ----- -1.472 ----- -0.294 RESID 57 (M): -2.536 0.200 ----- -2.535 -2.390 0.408 RESID 58 (V): 3.414 -0.153 ----- -3.093 -0.632 -0.075 RESID 59 (F): -3.348 0.494 ----- -3.024 -2.090 -0.193 RESID 60 (L): -1.791 -0.394 ----- -2.121 -3.251 -0.509 RESID 61 (K): 0.661 -0.070 ----- -2.392 -3.315 -0.188 RESID 62 (G): 1.115 ----- ----- -2.521 ----- -0.029 RESID 63 (K): -4.958 ----- ----- ----- ----- 0.291 RESID 64 (L): ----- -0.320 ----- -1.984 -4.188 ----- RESID 65 (G): 0.283 ----- ----- -2.861 ----- 0.008 RESID 66 (V): -6.767 0.449 ----- -3.843 -2.416 0.857 RESID 67 (C): -5.159 0.415 ----- -3.722 -3.087 0.346 RESID 68 (F): 0.845 -0.110 ----- -2.955 -3.575 -0.188 RESID 69 (D): -0.850 0.189 ----- -3.788 -3.448 0.152 RESID 70 (V): -0.374 0.366 ----- -2.475 -2.845 -0.053 RESID 71 (P): ----- 0.009 ----- -2.152 -1.573 ----- RESID 72 (T): -1.860 -0.203 ----- -3.336 -2.493 0.162 RESID 73 (A): -0.445 -0.443 ----- -2.158 -2.029 0.539 RESID 74 (S): -0.136 -0.038 ----- -1.834 -2.220 0.182 RESID 75 (V): -1.632 -0.375 ----- -1.305 -1.724 -0.469 RESID 76 (T): -1.598 0.115 ----- -3.414 -2.828 0.093 RESID 77 (E): 0.739 -0.073 ----- -2.956 -2.141 -0.473 RESID 78 (I): -1.702 -0.191 ----- -1.365 -2.276 0.274 RESID 79 (Q): -1.442 -0.082 ----- -2.151 -2.190 -0.088 RESID 80 (E): -0.866 -0.170 ----- -2.720 -2.236 0.096 RESID 81 (K): 1.896 -0.291 ----- -1.081 -0.536 -0.247 RESID 82 (W): -2.100 -0.670 ----- -1.292 -3.238 0.373 RESID 83 (H): -0.322 -0.150 ----- -3.639 -3.826 0.512 RESID 84 (D): 4.216 0.341 ----- -2.692 -1.635 0.245 RESID 85 (S): -0.536 0.275 ----- -3.262 0.237 1.244 RESID 86 (R): -4.263 -0.152 ----- -3.269 -3.247 -0.265 RESID 87 (R): -0.063 -0.204 ----- -1.568 -2.552 -0.492 RESID 88 (W): -4.037 0.433 ----- -3.822 0.083 -0.423 RESID 89 (Q): -1.846 0.449 ----- -2.193 -2.132 0.292 RESID 90 (L): 6.149 0.432 ----- -2.608 -4.522 -0.019 RESID 91 (S): 7.467 0.090 ----- -3.184 -1.622 0.880 RESID 92 (V): -0.870 0.019 ----- 0.185 -4.514 -0.003 RESID 93 (A): 1.135 -0.291 ----- -2.588 -2.452 0.234 RESID 94 (T): 1.899 -0.211 ----- 2.807 -1.324 -0.422 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 89 Average Difference: -0.070 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 85 Average Difference: 0.066 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.660 ppm Count: 88 Average Difference: 2.349 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 2.642 ppm Count: 85 Average Difference: 2.425 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 89 Average Difference: -0.030 +/- 0.437 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (I): N 123.622 123.622 122.556 1.066 RESID 3 (I): HA 4.115 4.115 4.310 -0.195 RESID 3 (I): CA 58.302 58.302 61.442 -3.140 RESID 3 (I): CB 36.212 36.212 38.830 -2.618 RESID 3 (I): H 8.271 8.271 7.953 0.318 RESID 4 (S): N 120.605 120.605 124.395 -3.790 RESID 4 (S): HA 4.368 4.368 4.465 -0.097 RESID 4 (S): CA 55.796 55.796 58.082 -2.286 RESID 4 (S): CB 60.945 60.945 62.084 -1.139 RESID 4 (S): H 8.425 8.425 9.266 -0.841 RESID 5 (G): N 111.455 111.455 112.080 -0.625 RESID 5 (G): CA 42.781 42.781 46.703 -3.922 RESID 5 (G): H 8.406 8.406 8.364 0.042 RESID 6 (A): N 123.660 123.660 126.585 -2.925 RESID 6 (A): HA 4.319 4.319 4.531 -0.212 RESID 6 (A): CA 49.894 49.894 51.929 -2.035 RESID 6 (A): CB 16.928 16.928 20.530 -3.602 RESID 6 (A): H 8.103 8.103 8.043 0.060 RESID 7 (T): N 113.014 113.014 114.099 -1.085 RESID 7 (T): HA 4.309 4.309 4.584 -0.275 RESID 7 (T): CA 58.886 58.886 61.780 -2.894 RESID 7 (T): CB 67.461 67.461 69.112 -1.651 RESID 7 (T): H 8.108 8.108 8.140 -0.032 RESID 8 (S): N 118.032 118.032 119.635 -1.603 RESID 8 (S): HA 4.434 4.434 4.725 -0.291 RESID 8 (S): CA 55.537 55.537 57.625 -2.088 RESID 8 (S): CB 61.305 61.305 65.126 -3.821 RESID 8 (S): H 8.222 8.222 8.385 -0.163 RESID 9 (V): N 121.129 121.129 120.910 0.219 RESID 9 (V): HA 4.022 4.022 4.383 -0.361 RESID 9 (V): CA 60.014 60.014 62.710 -2.696 RESID 9 (V): CB 30.139 30.139 32.666 -2.527 RESID 9 (V): H 8.098 8.098 8.401 -0.303 RESID 10 (D): N 123.102 123.102 120.705 2.397 RESID 10 (D): HA 4.503 4.503 4.813 -0.310 RESID 10 (D): CA 51.635 51.635 54.425 -2.790 RESID 10 (D): CB 38.671 38.671 41.347 -2.676 RESID 10 (D): H 8.242 8.242 8.294 -0.052 RESID 11 (Q): N 121.449 121.449 119.711 1.738 RESID 11 (Q): HA 4.165 4.165 4.594 -0.429 RESID 11 (Q): CA 53.773 53.773 55.173 -1.400 RESID 11 (Q): CB 26.558 26.558 29.954 -3.396 RESID 11 (Q): H 8.247 8.247 8.072 0.175 RESID 12 (R): N 121.029 121.029 122.600 -1.571 RESID 12 (R): HA 4.227 4.227 4.627 -0.400 RESID 12 (R): CA 59.634 59.634 56.123 3.511 RESID 12 (R): CB 28.284 28.284 31.518 -3.234 RESID 12 (R): H 8.215 8.215 8.738 -0.523 RESID 13 (S): N 121.168 121.168 114.802 6.366 RESID 13 (S): HA 4.327 4.327 4.739 -0.412 RESID 13 (S): CA 56.317 56.317 57.331 -1.014 RESID 13 (S): CB 61.153 61.153 65.728 -4.575 RESID 13 (S): H 8.483 8.483 7.851 0.632 RESID 14 (L): N 115.731 115.731 123.169 -7.438 RESID 14 (L): HA 4.247 4.247 4.286 -0.039 RESID 14 (L): CA 52.873 52.873 56.514 -3.641 RESID 14 (L): CB 39.689 39.689 41.503 -1.814 RESID 14 (L): H 8.124 8.124 8.455 -0.331 RESID 15 (I): N 119.991 119.991 112.407 7.584 RESID 15 (I): HA 3.997 3.997 4.463 -0.466 RESID 15 (I): CA 58.840 58.840 60.394 -1.554 RESID 15 (I): CB 36.205 36.205 38.185 -1.980 RESID 15 (I): H 7.859 7.859 7.423 0.436 RESID 16 (N): N 120.780 120.780 122.412 -1.632 RESID 16 (N): HA 4.713 4.713 4.524 0.189 RESID 16 (N): CB 36.453 36.453 38.243 -1.790 RESID 16 (N): H 8.014 8.014 8.307 -0.293 RESID 17 (S): N 115.640 115.640 111.221 4.419 RESID 17 (S): HA 4.300 4.300 4.515 -0.215 RESID 17 (S): CA 56.001 56.001 58.145 -2.144 RESID 17 (S): CB 60.894 60.894 64.312 -3.418 RESID 17 (S): H 8.121 8.121 7.828 0.293 RESID 18 (N): N 121.876 121.876 121.419 0.457 RESID 18 (N): HA 4.731 4.731 4.961 -0.230 RESID 18 (N): CB 36.293 36.293 39.723 -3.430 RESID 18 (N): H 8.376 8.376 8.208 0.168 RESID 19 (V): N 120.480 120.480 118.773 1.707 RESID 19 (V): HA 4.029 4.029 4.296 -0.267 RESID 19 (V): CA 60.348 60.348 61.194 -0.846 RESID 19 (V): CB 29.903 29.903 34.746 -4.843 RESID 19 (V): H 8.022 8.022 7.510 0.512 RESID 20 (G): N 112.265 112.265 110.586 1.679 RESID 20 (G): CA 42.698 42.698 45.493 -2.795 RESID 20 (G): H 8.567 8.567 8.376 0.191 RESID 21 (F): N 119.701 119.701 119.097 0.604 RESID 21 (F): HA 5.133 5.133 5.397 -0.264 RESID 21 (F): CA 54.358 54.358 57.365 -3.007 RESID 21 (F): CB 40.894 40.894 43.714 -2.820 RESID 21 (F): H 7.917 7.917 7.705 0.212 RESID 22 (V): N 120.733 120.733 121.847 -1.114 RESID 22 (V): HA 4.261 4.261 4.609 -0.348 RESID 22 (V): CA 57.972 57.972 60.022 -2.050 RESID 22 (V): CB 33.078 33.078 36.760 -3.682 RESID 22 (V): H 9.221 9.221 9.306 -0.085 RESID 23 (T): N 123.388 123.388 123.381 0.007 RESID 23 (T): HA 4.967 4.967 4.624 0.343 RESID 23 (T): CA 59.731 59.731 63.611 -3.881 RESID 23 (T): CB 66.715 66.715 69.271 -2.556 RESID 23 (T): H 8.403 8.403 8.329 0.074 RESID 24 (M): N 125.957 125.957 122.318 3.639 RESID 24 (M): HA 4.702 4.702 4.750 -0.048 RESID 24 (M): CA 51.056 51.056 54.446 -3.389 RESID 24 (M): CB 32.115 32.115 36.859 -4.745 RESID 24 (M): H 9.289 9.289 8.862 0.427 RESID 25 (I): N 117.652 117.652 119.348 -1.696 RESID 25 (I): HA 4.399 4.399 4.427 -0.028 RESID 25 (I): CA 56.759 56.759 58.777 -2.018 RESID 25 (I): CB 37.870 37.870 39.108 -1.238 RESID 25 (I): H 8.572 8.572 8.471 0.101 RESID 26 (L): N 130.281 130.281 126.574 3.707 RESID 26 (L): HA 5.214 5.214 4.721 0.493 RESID 26 (L): CA 50.111 50.111 53.695 -3.584 RESID 26 (L): CB 41.363 41.363 45.636 -4.273 RESID 26 (L): H 8.901 8.901 8.252 0.649 RESID 27 (Q): N 125.400 125.400 118.910 6.490 RESID 27 (Q): HA 4.773 4.773 4.788 -0.015 RESID 27 (Q): CB 29.511 29.511 33.480 -3.969 RESID 27 (Q): H 9.330 9.330 8.633 0.697 RESID 28 (C): N 124.065 124.065 120.465 3.600 RESID 28 (C): HA 5.123 5.123 5.097 0.026 RESID 28 (C): CA 53.035 53.035 56.271 -3.236 RESID 28 (C): CB 29.179 29.179 30.417 -1.238 RESID 28 (C): H 8.585 8.585 8.310 0.275 RESID 29 (S): N 121.076 121.076 117.631 3.445 RESID 29 (S): HA 4.160 4.160 4.253 -0.093 RESID 29 (S): CA 57.073 57.073 59.737 -2.664 RESID 29 (S): CB 60.725 60.725 63.201 -2.476 RESID 29 (S): H 8.519 8.519 8.222 0.297 RESID 30 (I): N 117.987 117.987 113.370 4.617 RESID 30 (I): HA 4.308 4.308 4.468 -0.160 RESID 30 (I): CA 56.581 56.581 58.222 -1.641 RESID 30 (I): CB 39.391 39.391 40.899 -1.508 RESID 30 (I): H 7.343 7.343 6.921 0.422 RESID 31 (E): N 119.585 119.585 121.142 -1.557 RESID 31 (E): HA 3.678 3.678 4.632 -0.954 RESID 31 (E): CA 54.224 54.224 56.147 -1.923 RESID 31 (E): CB 27.361 27.361 31.279 -3.918 RESID 31 (E): H 7.901 7.901 8.319 -0.418 RESID 32 (M): N 126.504 126.504 123.299 3.205 RESID 32 (M): HA 4.297 4.297 4.231 0.066 RESID 32 (M): CA 50.919 50.919 52.394 -1.475 RESID 32 (M): CB 32.696 32.696 32.719 -0.023 RESID 32 (M): H 8.406 8.406 8.106 0.300 RESID 33 (P): HA 4.191 4.191 4.188 0.003 RESID 33 (P): CA 61.767 61.767 63.897 -2.130 RESID 33 (P): CB 30.026 30.026 31.609 -1.583 RESID 34 (N): N 107.313 107.313 114.717 -7.404 RESID 34 (N): HA 4.816 4.816 5.027 -0.211 RESID 34 (N): CA 49.972 49.972 52.069 -2.097 RESID 34 (N): CB 38.137 38.137 40.649 -2.512 RESID 34 (N): H 7.077 7.077 7.792 -0.715 RESID 35 (I): N 122.015 122.015 121.677 0.338 RESID 35 (I): HA 3.943 3.943 3.964 -0.021 RESID 35 (I): CA 61.775 61.775 63.495 -1.720 RESID 35 (I): CB 36.390 36.390 38.262 -1.872 RESID 35 (I): H 9.109 9.109 9.261 -0.152 RESID 36 (S): N 119.851 119.851 115.893 3.958 RESID 36 (S): HA 4.366 4.366 4.500 -0.134 RESID 36 (S): CA 59.274 59.274 60.463 -1.189 RESID 36 (S): CB 59.818 59.818 62.831 -3.013 RESID 36 (S): H 8.936 8.936 8.192 0.744 RESID 37 (Y): N 122.338 122.338 122.276 0.062 RESID 37 (Y): HA 4.203 4.203 4.272 -0.069 RESID 37 (Y): CA 59.185 59.185 62.478 -3.293 RESID 37 (Y): CB 36.393 36.393 38.146 -1.753 RESID 37 (Y): H 7.808 7.808 8.367 -0.559 RESID 38 (A): N 120.761 120.761 121.925 -1.164 RESID 38 (A): HA 3.871 3.871 3.880 -0.009 RESID 38 (A): CA 51.797 51.797 54.953 -3.156 RESID 38 (A): CB 16.656 16.656 17.842 -1.186 RESID 38 (A): H 7.364 7.364 7.924 -0.560 RESID 39 (W): N 115.813 115.813 118.314 -2.501 RESID 39 (W): HA 4.076 4.076 4.111 -0.035 RESID 39 (W): CA 57.730 57.730 60.889 -3.159 RESID 39 (W): CB 27.712 27.712 29.230 -1.518 RESID 39 (W): H 7.134 7.134 7.777 -0.643 RESID 40 (K): N 117.209 117.209 118.147 -0.938 RESID 40 (K): HA 3.849 3.849 3.862 -0.013 RESID 40 (K): CA 56.984 56.984 60.514 -3.530 RESID 40 (K): CB 29.989 29.989 32.081 -2.092 RESID 40 (K): H 8.091 8.091 7.996 0.095 RESID 41 (E): N 119.521 119.521 119.331 0.190 RESID 41 (E): HA 3.954 3.954 3.932 0.022 RESID 41 (E): CA 55.902 55.902 59.074 -3.172 RESID 41 (E): CB 25.922 25.922 28.677 -2.755 RESID 41 (E): H 6.674 6.674 7.472 -0.798 RESID 42 (L): N 117.269 117.269 119.863 -2.594 RESID 42 (L): HA 3.887 3.887 4.205 -0.318 RESID 42 (L): CA 55.840 55.840 57.974 -2.134 RESID 42 (L): CB 39.838 39.838 41.060 -1.222 RESID 42 (L): H 7.866 7.866 8.210 -0.344 RESID 43 (K): N 117.633 117.633 119.540 -1.907 RESID 43 (K): HA 3.969 3.969 4.295 -0.326 RESID 43 (K): CA 56.007 56.007 59.562 -3.555 RESID 43 (K): CB 30.092 30.092 32.278 -2.186 RESID 43 (K): H 8.458 8.458 8.207 0.251 RESID 44 (E): N 120.906 120.906 118.062 2.844 RESID 44 (E): HA 3.843 3.843 4.095 -0.252 RESID 44 (E): CA 56.955 56.955 58.779 -1.824 RESID 44 (E): CB 26.855 26.855 29.650 -2.795 RESID 44 (E): H 8.013 8.013 8.281 -0.268 RESID 45 (Q): N 113.584 113.584 117.356 -3.772 RESID 45 (Q): HA 4.138 4.138 4.306 -0.168 RESID 45 (Q): CA 58.177 58.177 57.444 0.733 RESID 45 (Q): CB 27.536 27.536 29.686 -2.150 RESID 45 (Q): H 7.665 7.665 7.639 0.026 RESID 46 (L): N 114.594 114.594 116.491 -1.897 RESID 46 (L): HA 4.470 4.470 4.348 0.122 RESID 46 (L): CA 51.929 51.929 55.340 -3.411 RESID 46 (L): CB 39.636 39.636 42.706 -3.070 RESID 46 (L): H 8.652 8.652 8.125 0.527 RESID 47 (G): N 110.084 110.084 106.376 3.708 RESID 47 (G): CA 41.839 41.839 44.293 -2.454 RESID 47 (G): H 7.642 7.642 7.417 0.225 RESID 48 (E): N 118.535 118.535 120.440 -1.905 RESID 48 (E): HA 3.712 3.712 4.031 -0.319 RESID 48 (E): CA 56.422 56.422 59.172 -2.750 RESID 48 (E): CB 27.465 27.465 29.820 -2.356 RESID 48 (E): H 8.348 8.348 8.878 -0.530 RESID 49 (E): N 114.460 114.460 116.534 -2.074 RESID 49 (E): HA 4.373 4.373 4.235 0.138 RESID 49 (E): CA 54.413 54.413 56.968 -2.555 RESID 49 (E): CB 25.961 25.961 28.409 -2.448 RESID 49 (E): H 8.498 8.498 8.395 0.103 RESID 50 (I): N 121.524 121.524 118.991 2.533 RESID 50 (I): HA 4.102 4.102 3.935 0.167 RESID 50 (I): CA 57.703 57.703 62.194 -4.491 RESID 50 (I): CB 35.737 35.737 38.760 -3.023 RESID 50 (I): H 7.617 7.617 7.244 0.373 RESID 51 (D): N 119.881 119.881 119.027 0.854 RESID 51 (D): HA 4.300 4.300 4.706 -0.406 RESID 51 (D): CA 53.532 53.532 54.912 -1.380 RESID 51 (D): CB 37.198 37.198 39.054 -1.856 RESID 51 (D): H 7.926 7.926 8.058 -0.132 RESID 52 (S): N 113.164 113.164 118.839 -5.675 RESID 52 (S): HA 4.403 4.403 4.499 -0.096 RESID 52 (S): CA 56.968 56.968 59.829 -2.861 RESID 52 (S): CB 61.183 61.183 63.906 -2.723 RESID 52 (S): H 7.888 7.888 8.401 -0.513 RESID 53 (K): N 120.411 120.411 122.003 -1.592 RESID 53 (K): HA 4.454 4.454 4.475 -0.021 RESID 53 (K): CA 53.813 53.813 56.565 -2.752 RESID 53 (K): CB 32.359 32.359 32.899 -0.540 RESID 53 (K): H 7.714 7.714 8.086 -0.372 RESID 54 (V): N 116.701 116.701 117.014 -0.313 RESID 54 (V): HA 4.467 4.467 4.672 -0.205 RESID 54 (V): CA 59.565 59.565 60.725 -1.160 RESID 54 (V): CB 30.833 30.833 33.869 -3.036 RESID 54 (V): H 7.041 7.041 7.597 -0.556 RESID 55 (K): N 125.891 125.891 122.096 3.795 RESID 55 (K): HA 4.748 4.748 4.511 0.237 RESID 55 (K): CA 51.602 51.602 54.683 -3.081 RESID 55 (K): CB 33.288 33.288 33.279 0.009 RESID 55 (K): H 9.138 9.138 8.220 0.918 RESID 56 (G): N 109.312 109.312 108.922 0.390 RESID 56 (G): CA 44.716 44.716 45.155 -0.439 RESID 56 (G): H 8.489 8.489 8.430 0.059 RESID 57 (M): N 118.391 118.391 126.876 -8.485 RESID 57 (M): HA 4.930 4.930 4.470 0.460 RESID 57 (M): CA 53.906 53.906 56.580 -2.674 RESID 57 (M): CB 30.841 30.841 33.581 -2.740 RESID 57 (M): H 8.039 8.039 7.923 0.116 RESID 58 (V): N 124.257 124.257 117.702 6.555 RESID 58 (V): HA 4.449 4.449 4.617 -0.168 RESID 58 (V): CA 57.050 57.050 59.932 -2.882 RESID 58 (V): CB 33.856 33.856 34.759 -0.903 RESID 58 (V): H 8.780 8.780 8.792 -0.012 RESID 59 (F): N 120.512 120.512 121.023 -0.511 RESID 59 (F): HA 4.975 4.975 4.509 0.466 RESID 59 (F): CA 56.564 56.564 59.480 -2.916 RESID 59 (F): CB 37.690 37.690 39.567 -1.877 RESID 59 (F): H 8.432 8.432 8.523 -0.091 RESID 60 (L): N 120.934 120.934 123.437 -2.503 RESID 60 (L): HA 4.376 4.376 4.437 -0.061 RESID 60 (L): CA 51.227 51.227 54.411 -3.184 RESID 60 (L): CB 40.525 40.525 42.851 -2.326 RESID 60 (L): H 8.291 8.291 8.384 -0.093 RESID 61 (K): N 122.117 122.117 118.905 3.212 RESID 61 (K): HA 3.981 3.981 4.117 -0.136 RESID 61 (K): CA 55.543 55.543 57.384 -1.841 RESID 61 (K): CB 29.642 29.642 32.157 -2.515 RESID 61 (K): H 8.371 8.371 8.442 -0.071 RESID 62 (G): N 114.590 114.590 106.641 7.949 RESID 62 (G): CA 42.972 42.972 43.761 -0.789 RESID 62 (G): H 8.870 8.870 7.591 1.279 RESID 63 (K): N 111.406 111.406 123.753 -12.347 RESID 63 (K): H 8.129 8.129 8.740 -0.611 RESID 64 (L): HA 4.466 4.466 5.043 -0.577 RESID 64 (L): CA 52.271 52.271 53.926 -1.655 RESID 64 (L): CB 38.456 38.456 41.457 -3.001 RESID 65 (G): N 105.164 105.164 104.864 0.300 RESID 65 (G): CA 42.592 42.592 45.730 -3.138 RESID 65 (G): H 7.375 7.375 7.635 -0.260 RESID 66 (V): N 111.490 111.490 113.398 -1.908 RESID 66 (V): HA 5.391 5.391 5.188 0.203 RESID 66 (V): CA 56.267 56.267 59.249 -2.982 RESID 66 (V): CB 34.051 34.051 35.387 -1.336 RESID 66 (V): H 9.127 9.127 7.816 1.311 RESID 67 (C): N 116.847 116.847 117.269 -0.422 RESID 67 (C): HA 5.494 5.494 4.963 0.531 RESID 67 (C): CA 52.870 52.870 57.496 -4.626 RESID 67 (C): CB 28.485 28.485 32.218 -3.733 RESID 67 (C): H 8.914 8.914 8.542 0.372 RESID 68 (F): N 116.013 116.013 115.926 0.087 RESID 68 (F): HA 4.640 4.640 4.802 -0.162 RESID 68 (F): CA 53.636 53.636 56.669 -3.033 RESID 68 (F): CB 36.964 36.964 39.931 -2.967 RESID 68 (F): H 8.118 8.118 8.504 -0.386 RESID 69 (D): N 119.562 119.562 118.676 0.886 RESID 69 (D): HA 5.737 5.737 5.673 0.064 RESID 69 (D): CA 50.163 50.163 53.672 -3.509 RESID 69 (D): CB 40.589 40.589 44.526 -3.937 RESID 69 (D): H 8.999 8.999 8.436 0.563 RESID 70 (V): N 114.283 114.283 115.308 -1.025 RESID 70 (V): HA 5.334 5.334 5.275 0.059 RESID 70 (V): CA 54.964 54.964 57.857 -2.893 RESID 70 (V): CB 31.536 31.536 34.691 -3.155 RESID 70 (V): H 8.913 8.913 9.313 -0.400 RESID 71 (P): HA 4.227 4.227 4.000 0.227 RESID 71 (P): CA 59.838 59.838 61.951 -2.113 RESID 71 (P): CB 29.473 29.473 31.951 -2.478 RESID 72 (T): N 121.039 121.039 118.282 2.757 RESID 72 (T): HA 3.597 3.597 3.856 -0.259 RESID 72 (T): CA 63.671 63.671 66.186 -2.515 RESID 72 (T): CB 65.826 65.826 68.222 -2.396 RESID 72 (T): H 8.235 8.235 8.143 0.092 RESID 73 (A): N 120.196 120.196 123.929 -3.733 RESID 73 (A): HA 4.143 4.143 3.980 0.163 RESID 73 (A): CA 51.471 51.471 54.742 -3.272 RESID 73 (A): CB 16.095 16.095 17.747 -1.653 RESID 73 (A): H 8.466 8.466 8.511 -0.045 RESID 74 (S): N 112.214 112.214 112.042 0.172 RESID 74 (S): HA 4.552 4.552 4.307 0.245 RESID 74 (S): CA 57.492 57.492 60.194 -2.702 RESID 74 (S): CB 62.101 62.101 63.126 -1.025 RESID 74 (S): H 8.019 8.019 7.662 0.357 RESID 75 (V): N 121.652 121.652 120.265 1.387 RESID 75 (V): HA 3.255 3.255 3.790 -0.535 RESID 75 (V): CA 65.007 65.007 65.948 -0.941 RESID 75 (V): CB 29.350 29.350 31.519 -2.169 RESID 75 (V): H 7.222 7.222 7.451 -0.229 RESID 76 (T): N 113.812 113.812 115.210 -1.398 RESID 76 (T): HA 3.963 3.963 3.950 0.013 RESID 76 (T): CA 63.804 63.804 67.157 -3.353 RESID 76 (T): CB 65.567 65.567 68.189 -2.622 RESID 76 (T): H 8.107 8.107 8.032 0.075 RESID 77 (E): N 121.634 121.634 119.413 2.221 RESID 77 (E): HA 4.033 4.033 4.213 -0.180 RESID 77 (E): CA 56.356 56.356 57.689 -1.333 RESID 77 (E): CB 27.032 27.032 29.161 -2.129 RESID 77 (E): H 7.737 7.737 8.122 -0.385 RESID 78 (I): N 119.383 119.383 117.435 1.948 RESID 78 (I): HA 3.611 3.611 4.127 -0.516 RESID 78 (I): CA 63.089 63.089 62.666 0.423 RESID 78 (I): CB 35.616 35.616 39.818 -4.202 RESID 78 (I): H 7.694 7.694 7.352 0.342 RESID 79 (Q): N 116.015 116.015 118.342 -2.327 RESID 79 (Q): HA 3.928 3.928 4.068 -0.140 RESID 79 (Q): CA 56.668 56.668 58.500 -1.832 RESID 79 (Q): CB 26.407 26.407 28.978 -2.571 RESID 79 (Q): H 8.319 8.319 8.391 -0.072 RESID 80 (E): N 116.824 116.824 117.576 -0.752 RESID 80 (E): HA 4.067 4.067 4.380 -0.313 RESID 80 (E): CA 55.591 55.591 57.782 -2.191 RESID 80 (E): CB 27.429 27.429 30.445 -3.017 RESID 80 (E): H 7.884 7.884 8.280 -0.396 RESID 81 (K): N 118.113 118.113 119.060 -0.947 RESID 81 (K): HA 4.194 4.194 4.571 -0.377 RESID 81 (K): CA 54.843 54.843 55.625 -0.782 RESID 81 (K): CB 32.776 32.776 32.411 0.365 RESID 81 (K): H 7.396 7.396 7.979 -0.583 RESID 82 (W): N 119.572 119.572 119.617 -0.045 RESID 82 (W): HA 4.112 4.112 4.711 -0.599 RESID 82 (W): CA 55.919 55.919 56.461 -0.541 RESID 82 (W): CB 27.453 27.453 32.357 -4.904 RESID 82 (W): H 7.966 7.966 7.564 0.402 RESID 83 (H): N 126.139 126.139 120.093 6.046 RESID 83 (H): HA 4.664 4.664 4.793 -0.129 RESID 83 (H): CA 51.655 51.655 54.315 -2.660 RESID 83 (H): CB 28.017 28.017 32.542 -4.525 RESID 83 (H): H 8.566 8.566 7.511 1.055 RESID 84 (D): N 125.751 125.751 124.435 1.316 RESID 84 (D): HA 4.999 4.999 4.540 0.459 RESID 84 (D): CA 52.619 52.619 54.554 -1.935 RESID 84 (D): CB 39.741 39.741 42.059 -2.318 RESID 84 (D): H 8.913 8.913 8.134 0.779 RESID 85 (S): N 116.332 116.332 115.707 0.625 RESID 85 (S): HA 4.924 4.924 4.676 0.248 RESID 85 (S): CA 53.657 53.657 56.544 -2.887 RESID 85 (S): CB 64.982 64.982 65.194 -0.212 RESID 85 (S): H 9.621 9.621 8.102 1.519 RESID 86 (R): N 118.680 118.680 122.727 -4.047 RESID 86 (R): HA 4.058 4.058 4.126 -0.068 RESID 86 (R): CA 55.847 55.847 59.016 -3.169 RESID 86 (R): CB 27.132 27.132 30.289 -3.157 RESID 86 (R): H 8.695 8.695 8.722 -0.027 RESID 87 (R): N 117.323 117.323 116.233 1.090 RESID 87 (R): HA 4.276 4.276 4.417 -0.141 RESID 87 (R): CA 53.989 53.989 55.765 -1.776 RESID 87 (R): CB 29.582 29.582 32.094 -2.512 RESID 87 (R): H 7.710 7.710 8.190 -0.480 RESID 88 (W): N 115.976 115.976 117.379 -1.403 RESID 88 (W): HA 5.877 5.877 5.457 0.420 RESID 88 (W): CA 52.411 52.411 55.926 -3.515 RESID 88 (W): CB 32.110 32.110 32.669 -0.559 RESID 88 (W): H 7.374 7.374 7.466 -0.092 RESID 89 (Q): N 118.426 118.426 120.725 -2.299 RESID 89 (Q): HA 5.527 5.527 4.819 0.708 RESID 89 (Q): CA 52.665 52.665 55.326 -2.661 RESID 89 (Q): CB 29.926 29.926 30.966 -1.040 RESID 89 (Q): H 8.803 8.803 8.875 -0.072 RESID 90 (L): N 127.680 127.680 123.926 3.754 RESID 90 (L): HA 5.229 5.229 4.756 0.473 RESID 90 (L): CA 50.846 50.846 54.443 -3.597 RESID 90 (L): CB 39.965 39.965 42.509 -2.544 RESID 90 (L): H 8.518 8.518 8.564 -0.046 RESID 91 (S): N 121.513 121.513 115.465 6.048 RESID 91 (S): HA 4.639 4.639 4.737 -0.098 RESID 91 (S): CA 54.241 54.241 57.770 -3.529 RESID 91 (S): CB 63.274 63.274 66.320 -3.046 RESID 91 (S): H 8.979 8.979 7.967 1.012 RESID 92 (V): N 120.290 120.290 119.233 1.057 RESID 92 (V): HA 4.116 4.116 4.636 -0.520 RESID 92 (V): CA 59.889 59.889 59.419 0.470 RESID 92 (V): CB 30.225 30.225 35.583 -5.357 RESID 92 (V): H 8.277 8.277 8.173 0.104 RESID 93 (A): N 130.076 130.076 127.117 2.959 RESID 93 (A): HA 4.179 4.179 4.461 -0.282 RESID 93 (A): CA 50.193 50.193 52.767 -2.574 RESID 93 (A): CB 16.620 16.620 19.268 -2.648 RESID 93 (A): H 8.521 8.521 8.237 0.284 RESID 94 (T): N 113.705 113.705 112.694 1.011 RESID 94 (T): HA 4.190 4.190 4.431 -0.241 RESID 94 (T): CA 65.409 65.409 62.888 2.521 RESID 94 (T): CB 67.702 67.702 69.413 -1.711 RESID 94 (T): H 8.099 8.099 8.597 -0.498 N HA C CA CB H RESID 4 (S): -3.790 -0.097 ----- -2.286 -1.139 -0.841 RESID 5 (G): -0.625 ----- ----- -3.922 ----- 0.042 RESID 6 (A): -2.925 -0.212 ----- -2.035 -3.602 0.060 RESID 7 (T): -1.085 -0.275 ----- -2.894 -1.651 -0.032 RESID 8 (S): -1.603 -0.291 ----- -2.088 -3.821 -0.163 RESID 9 (V): 0.219 -0.361 ----- -2.696 -2.527 -0.303 RESID 10 (D): 2.397 -0.310 ----- -2.790 -2.676 -0.052 RESID 11 (Q): 1.738 -0.429 ----- -1.400 -3.396 0.175 RESID 12 (R): -1.571 -0.400 ----- 3.511 -3.234 -0.523 RESID 13 (S): 6.366 -0.412 ----- -1.014 -4.575 0.632 RESID 14 (L): -7.438 -0.039 ----- -3.641 -1.814 -0.331 RESID 15 (I): 7.584 -0.466 ----- -1.554 -1.980 0.436 RESID 16 (N): -1.632 0.189 ----- ----- -1.790 -0.293 RESID 17 (S): 4.419 -0.215 ----- -2.144 -3.418 0.293 RESID 18 (N): 0.457 -0.230 ----- ----- -3.430 0.168 RESID 19 (V): 1.707 -0.267 ----- -0.846 -4.843 0.512 RESID 20 (G): 1.679 ----- ----- -2.795 ----- 0.191 RESID 21 (F): 0.604 -0.264 ----- -3.007 -2.820 0.212 RESID 22 (V): -1.114 -0.348 ----- -2.050 -3.682 -0.085 RESID 23 (T): 0.007 0.343 ----- -3.881 -2.556 0.074 RESID 24 (M): 3.639 -0.048 ----- -3.389 -4.745 0.427 RESID 25 (I): -1.696 -0.028 ----- -2.018 -1.238 0.101 RESID 26 (L): 3.707 0.493 ----- -3.584 -4.273 0.649 RESID 27 (Q): 6.490 -0.015 ----- ----- -3.969 0.697 RESID 28 (C): 3.600 0.026 ----- -3.236 -1.238 0.275 RESID 29 (S): 3.445 -0.093 ----- -2.664 -2.476 0.297 RESID 30 (I): 4.617 -0.160 ----- -1.641 -1.508 0.422 RESID 31 (E): -1.557 -0.954 ----- -1.923 -3.918 -0.418 RESID 32 (M): 3.205 0.066 ----- -1.475 -0.023 0.300 RESID 33 (P): ----- 0.003 ----- -2.130 -1.583 ----- RESID 34 (N): -7.404 -0.211 ----- -2.097 -2.512 -0.715 RESID 35 (I): 0.338 -0.021 ----- -1.720 -1.872 -0.152 RESID 36 (S): 3.958 -0.134 ----- -1.189 -3.013 0.744 RESID 37 (Y): 0.062 -0.069 ----- -3.293 -1.753 -0.559 RESID 38 (A): -1.164 -0.009 ----- -3.156 -1.186 -0.560 RESID 39 (W): -2.501 -0.035 ----- -3.159 -1.518 -0.643 RESID 40 (K): -0.938 -0.013 ----- -3.530 -2.092 0.095 RESID 41 (E): 0.190 0.022 ----- -3.172 -2.755 -0.798 RESID 42 (L): -2.594 -0.318 ----- -2.134 -1.222 -0.344 RESID 43 (K): -1.907 -0.326 ----- -3.555 -2.186 0.251 RESID 44 (E): 2.844 -0.252 ----- -1.824 -2.795 -0.268 RESID 45 (Q): -3.772 -0.168 ----- 0.733 -2.150 0.026 RESID 46 (L): -1.897 0.122 ----- -3.411 -3.070 0.527 RESID 47 (G): 3.708 ----- ----- -2.454 ----- 0.225 RESID 48 (E): -1.905 -0.319 ----- -2.750 -2.356 -0.530 RESID 49 (E): -2.074 0.138 ----- -2.555 -2.448 0.103 RESID 50 (I): 2.533 0.167 ----- -4.491 -3.023 0.373 RESID 51 (D): 0.854 -0.406 ----- -1.380 -1.856 -0.132 RESID 52 (S): -5.675 -0.096 ----- -2.861 -2.723 -0.513 RESID 53 (K): -1.592 -0.021 ----- -2.752 -0.540 -0.372 RESID 54 (V): -0.313 -0.205 ----- -1.160 -3.036 -0.556 RESID 55 (K): 3.795 0.237 ----- -3.081 0.009 0.918 RESID 56 (G): 0.390 ----- ----- -0.439 ----- 0.059 RESID 57 (M): -8.485 0.460 ----- -2.674 -2.740 0.116 RESID 58 (V): 6.555 -0.168 ----- -2.882 -0.903 -0.012 RESID 59 (F): -0.511 0.466 ----- -2.916 -1.877 -0.091 RESID 60 (L): -2.503 -0.061 ----- -3.184 -2.326 -0.093 RESID 61 (K): 3.212 -0.136 ----- -1.841 -2.515 -0.071 RESID 62 (G): 7.949 ----- ----- -0.789 ----- 1.279 RESID 63 (K): -12.347 ----- ----- ----- ----- -0.611 RESID 64 (L): ----- -0.577 ----- -1.655 -3.001 ----- RESID 65 (G): 0.300 ----- ----- -3.138 ----- -0.260 RESID 66 (V): -1.908 0.203 ----- -2.982 -1.336 1.311 RESID 67 (C): -0.422 0.531 ----- -4.626 -3.733 0.372 RESID 68 (F): 0.087 -0.162 ----- -3.033 -2.967 -0.386 RESID 69 (D): 0.886 0.064 ----- -3.509 -3.937 0.563 RESID 70 (V): -1.025 0.059 ----- -2.893 -3.155 -0.400 RESID 71 (P): ----- 0.227 ----- -2.113 -2.478 ----- RESID 72 (T): 2.757 -0.259 ----- -2.515 -2.396 0.092 RESID 73 (A): -3.733 0.163 ----- -3.272 -1.653 -0.045 RESID 74 (S): 0.172 0.245 ----- -2.702 -1.025 0.357 RESID 75 (V): 1.387 -0.535 ----- -0.941 -2.169 -0.229 RESID 76 (T): -1.398 0.013 ----- -3.353 -2.622 0.075 RESID 77 (E): 2.221 -0.180 ----- -1.333 -2.129 -0.385 RESID 78 (I): 1.948 -0.516 ----- 0.423 -4.202 0.342 RESID 79 (Q): -2.327 -0.140 ----- -1.832 -2.571 -0.072 RESID 80 (E): -0.752 -0.313 ----- -2.191 -3.017 -0.396 RESID 81 (K): -0.947 -0.377 ----- -0.782 0.365 -0.583 RESID 82 (W): -0.045 -0.599 ----- -0.541 -4.904 0.402 RESID 83 (H): 6.046 -0.129 ----- -2.660 -4.525 1.055 RESID 84 (D): 1.316 0.459 ----- -1.935 -2.318 0.779 RESID 85 (S): 0.625 0.248 ----- -2.887 -0.212 1.519 RESID 86 (R): -4.047 -0.068 ----- -3.169 -3.157 -0.027 RESID 87 (R): 1.090 -0.141 ----- -1.776 -2.512 -0.480 RESID 88 (W): -1.403 0.420 ----- -3.515 -0.559 -0.092 RESID 89 (Q): -2.299 0.708 ----- -2.661 -1.040 -0.072 RESID 90 (L): 3.754 0.473 ----- -3.597 -2.544 -0.046 RESID 91 (S): 6.048 -0.098 ----- -3.529 -3.046 1.012 RESID 92 (V): 1.057 -0.520 ----- 0.470 -5.357 0.104 RESID 93 (A): 2.959 -0.282 ----- -2.574 -2.648 0.284 RESID 94 (T): 1.011 -0.241 ----- 2.521 -1.711 -0.498 DATA CS_STAT_INFO N RMS: 3.461 ppm Count: 89 Average Difference: -0.270 +/- 3.470 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 85 Average Difference: 0.090 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.635 ppm Count: 88 Average Difference: 2.281 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 2.750 ppm Count: 85 Average Difference: 2.489 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 89 Average Difference: -0.059 +/- 0.484 ppm