For BMRB entry 25874: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.476 0.292 RESID 3 (D): N 116.646 116.646 118.370 -1.724 RESID 3 (D): HA 4.570 4.570 4.470 0.100 RESID 3 (D): H 7.252 7.252 8.019 -0.767 RESID 4 (I): N 122.597 122.597 118.625 3.972 RESID 4 (I): HA 3.774 3.774 4.129 -0.355 RESID 4 (I): H 8.202 8.202 8.107 0.095 RESID 5 (V): N 127.035 127.035 124.728 2.307 RESID 5 (V): H 8.390 8.390 8.186 0.204 RESID 6 (F): N 129.504 129.504 126.511 2.993 RESID 6 (F): HA 5.079 5.079 4.742 0.337 RESID 6 (F): H 9.545 9.545 8.370 1.175 RESID 7 (K): N 125.467 125.467 125.490 -0.023 RESID 7 (K): HA 4.457 4.457 4.319 0.138 RESID 7 (K): H 8.850 8.850 8.774 0.076 RESID 8 (A): N 124.878 124.878 128.688 -3.810 RESID 8 (A): HA 4.841 4.841 4.651 0.190 RESID 8 (A): H 8.255 8.255 8.222 0.033 RESID 9 (K): N 125.448 125.448 121.615 3.833 RESID 9 (K): HA 3.973 3.973 4.289 -0.316 RESID 9 (K): H 10.288 10.288 8.687 1.601 RESID 10 (N): N 113.783 113.783 116.699 -2.916 RESID 10 (N): HA 4.253 4.253 4.831 -0.578 RESID 10 (N): H 8.773 8.773 8.030 0.743 RESID 11 (G): N 110.396 110.396 107.977 2.419 RESID 11 (G): H 6.968 6.968 7.470 -0.502 RESID 12 (D): N 129.103 129.103 122.916 6.187 RESID 12 (D): HA 4.405 4.405 4.704 -0.299 RESID 12 (D): H 7.962 7.962 8.381 -0.419 RESID 13 (V): N 121.052 121.052 123.791 -2.739 RESID 13 (V): HA 4.274 4.274 4.558 -0.284 RESID 13 (V): H 8.620 8.620 7.958 0.662 RESID 14 (K): N 129.063 129.063 127.594 1.469 RESID 14 (K): HA 4.608 4.608 4.600 0.008 RESID 14 (K): H 9.012 9.012 8.530 0.482 RESID 15 (F): N 127.819 127.819 125.146 2.673 RESID 15 (F): HA 5.681 5.681 5.094 0.587 RESID 15 (F): H 9.449 9.449 8.374 1.075 RESID 16 (P): HA 4.570 4.570 4.756 -0.186 RESID 17 (H): N 132.614 132.614 125.831 6.783 RESID 17 (H): HA 0.817 0.817 3.800 -2.983 RESID 17 (H): H 6.540 6.540 8.105 -1.565 RESID 18 (K): N 118.133 118.133 119.729 -1.596 RESID 18 (K): HA 2.576 2.576 3.977 -1.401 RESID 18 (K): H 7.325 7.325 8.372 -1.047 RESID 19 (A): N 120.621 120.621 119.803 0.818 RESID 19 (A): HA 3.396 3.396 4.130 -0.734 RESID 19 (A): H 7.014 7.014 8.041 -1.027 RESID 20 (H): N 116.674 116.674 116.732 -0.058 RESID 20 (H): HA 2.492 2.492 4.381 -1.889 RESID 20 (H): H 6.376 6.376 8.189 -1.813 RESID 21 (Q): N 117.448 117.448 116.559 0.889 RESID 21 (Q): HA 4.064 4.064 4.152 -0.088 RESID 21 (Q): H 6.796 6.796 7.432 -0.636 RESID 22 (K): N 115.279 115.279 117.648 -2.369 RESID 22 (K): HA 4.016 4.016 4.341 -0.325 RESID 22 (K): H 6.578 6.578 7.848 -1.270 RESID 23 (A): N 120.362 120.362 121.741 -1.379 RESID 23 (A): HA 4.194 4.194 4.300 -0.106 RESID 23 (A): H 6.963 6.963 7.618 -0.655 RESID 24 (V): N 120.608 120.608 119.084 1.524 RESID 24 (V): HA 4.597 4.597 4.454 0.143 RESID 24 (V): H 8.369 8.369 7.511 0.858 RESID 25 (P): HA 4.774 4.774 4.480 0.294 RESID 26 (D): N 117.853 117.853 120.964 -3.111 RESID 26 (D): HA 5.078 5.078 4.492 0.586 RESID 26 (D): H 7.828 7.828 8.449 -0.621 RESID 27 (C): N 123.776 123.776 124.772 -0.996 RESID 27 (C): HA 4.964 4.964 4.493 0.471 RESID 27 (C): H 8.544 8.544 8.714 -0.170 RESID 28 (K): N 114.260 114.260 121.219 -6.959 RESID 28 (K): HA 3.497 3.497 4.293 -0.796 RESID 28 (K): H 8.062 8.062 8.207 -0.145 RESID 29 (K): N 118.718 118.718 116.995 1.723 RESID 29 (K): HA 4.033 4.033 4.154 -0.121 RESID 29 (K): H 7.751 7.751 7.906 -0.155 RESID 30 (C): N 111.794 111.794 113.724 -1.930 RESID 30 (C): HA 4.640 4.640 4.514 0.126 RESID 30 (C): H 6.273 6.273 8.417 -2.144 RESID 31 (H): N 118.519 118.519 121.055 -2.536 RESID 31 (H): HA 3.065 3.065 4.867 -1.802 RESID 31 (H): H 7.120 7.120 8.715 -1.595 RESID 32 (E): N 125.364 125.364 123.264 2.100 RESID 32 (E): HA 3.696 3.696 4.265 -0.569 RESID 32 (E): H 7.986 7.986 8.388 -0.402 RESID 33 (K): N 115.015 115.015 119.503 -4.488 RESID 33 (K): HA 4.213 4.213 4.422 -0.209 RESID 33 (K): H 8.183 8.183 7.842 0.341 RESID 34 (G): N 107.428 107.428 109.284 -1.856 RESID 34 (G): H 6.624 6.624 7.552 -0.928 RESID 35 (P): HA 0.636 0.636 3.495 -2.859 RESID 36 (G): N 109.389 109.389 110.654 -1.265 RESID 36 (G): H 3.873 3.873 7.299 -3.426 RESID 37 (K): N 116.850 116.850 120.691 -3.841 RESID 37 (K): HA 4.159 4.159 4.498 -0.339 RESID 37 (K): H 7.981 7.981 8.346 -0.365 RESID 38 (I): N 128.778 128.778 123.546 5.232 RESID 38 (I): HA 3.724 3.724 4.371 -0.647 RESID 38 (I): H 10.493 10.493 8.625 1.868 RESID 39 (E): N 130.536 130.536 127.321 3.215 RESID 39 (E): HA 4.018 4.018 4.239 -0.221 RESID 39 (E): H 8.595 8.595 9.048 -0.453 RESID 40 (G): N 113.068 113.068 113.325 -0.257 RESID 40 (G): H 9.115 9.115 8.452 0.663 RESID 41 (F): N 121.942 121.942 121.740 0.202 RESID 41 (F): HA 4.300 4.300 4.371 -0.071 RESID 41 (F): H 8.010 8.010 8.016 -0.006 RESID 42 (G): N 114.942 114.942 108.042 6.900 RESID 42 (G): H 5.768 5.768 6.207 -0.439 RESID 43 (K): N 122.844 122.844 118.369 4.475 RESID 43 (K): HA 2.302 2.302 2.851 -0.549 RESID 43 (K): H 8.884 8.884 8.271 0.613 RESID 44 (E): N 115.043 115.043 119.590 -4.547 RESID 44 (E): HA 3.044 3.044 3.801 -0.757 RESID 44 (E): H 7.923 7.923 7.964 -0.041 RESID 45 (M): N 118.080 118.080 118.644 -0.564 RESID 45 (M): HA 3.848 3.848 4.168 -0.320 RESID 45 (M): H 7.559 7.559 7.587 -0.028 RESID 46 (A): N 122.871 122.871 119.831 3.040 RESID 46 (A): HA 3.960 3.960 3.731 0.229 RESID 46 (A): H 7.907 7.907 7.545 0.362 RESID 47 (H): N 113.174 113.174 115.978 -2.804 RESID 47 (H): HA 2.717 2.717 4.462 -1.745 RESID 47 (H): H 6.721 6.721 7.950 -1.229 RESID 48 (G): N 109.910 109.910 107.800 2.110 RESID 48 (G): H 6.697 6.697 8.076 -1.379 RESID 49 (K): N 125.155 125.155 121.291 3.864 RESID 49 (K): HA 3.718 3.718 4.170 -0.452 RESID 49 (K): H 8.725 8.725 8.391 0.334 RESID 50 (G): N 105.682 105.682 107.876 -2.194 RESID 50 (G): H 8.455 8.455 8.154 0.301 RESID 51 (C): N 110.903 110.903 117.307 -6.404 RESID 51 (C): HA 5.593 5.593 4.305 1.288 RESID 51 (C): H 6.640 6.640 7.534 -0.894 RESID 52 (K): N 120.482 120.482 120.638 -0.156 RESID 52 (K): HA 2.508 2.508 4.167 -1.659 RESID 52 (K): H 7.906 7.906 7.553 0.353 RESID 53 (G): N 102.630 102.630 107.724 -5.094 RESID 53 (G): H 8.549 8.549 7.962 0.587 RESID 54 (C): N 120.890 120.890 118.626 2.264 RESID 54 (C): HA 4.399 4.399 4.552 -0.153 RESID 54 (C): H 6.584 6.584 7.874 -1.290 RESID 55 (H): N 117.794 117.794 119.658 -1.864 RESID 55 (H): HA 3.710 3.710 4.824 -1.114 RESID 55 (H): H 5.404 5.404 7.660 -2.256 RESID 56 (E): N 116.823 116.823 120.564 -3.741 RESID 56 (E): HA 3.629 3.629 3.909 -0.280 RESID 56 (E): H 7.969 7.969 8.512 -0.543 RESID 57 (E): N 120.523 120.523 117.828 2.695 RESID 57 (E): HA 4.021 4.021 4.059 -0.038 RESID 57 (E): H 7.485 7.485 7.704 -0.219 RESID 58 (M): N 115.336 115.336 115.302 0.034 RESID 58 (M): HA 4.352 4.352 4.475 -0.123 RESID 58 (M): H 8.866 8.866 7.614 1.252 RESID 59 (K): N 114.369 114.369 118.233 -3.864 RESID 59 (K): HA 3.713 3.713 3.993 -0.280 RESID 59 (K): H 7.691 7.691 8.241 -0.550 RESID 60 (K): N 118.488 118.488 119.557 -1.069 RESID 60 (K): HA 4.279 4.279 4.546 -0.267 RESID 60 (K): H 7.566 7.566 7.752 -0.186 RESID 61 (G): N 103.494 103.494 110.063 -6.569 RESID 61 (G): H 7.514 7.514 8.232 -0.718 RESID 62 (P): HA 3.927 3.927 4.458 -0.531 RESID 63 (T): N 109.032 109.032 113.212 -4.180 RESID 63 (T): HA 4.403 4.403 4.417 -0.014 RESID 63 (T): H 8.271 8.271 8.204 0.067 RESID 64 (K): N 124.136 124.136 122.393 1.743 RESID 64 (K): HA 5.116 5.116 4.673 0.443 RESID 64 (K): H 8.437 8.437 7.482 0.955 RESID 65 (C): N 118.006 118.006 117.373 0.633 RESID 65 (C): HA 4.769 4.769 4.591 0.178 RESID 65 (C): H 8.731 8.731 8.649 0.082 RESID 66 (G): N 101.862 101.862 107.892 -6.030 RESID 66 (G): H 8.809 8.809 8.412 0.397 RESID 67 (E): N 116.476 116.476 120.260 -3.784 RESID 67 (E): HA 4.161 4.161 4.456 -0.295 RESID 67 (E): H 7.694 7.694 7.680 0.014 RESID 68 (C): N 114.694 114.694 116.837 -2.143 RESID 68 (C): HA 4.703 4.703 4.369 0.334 RESID 68 (C): H 6.422 6.422 7.490 -1.068 RESID 69 (H): N 117.752 117.752 119.554 -1.802 RESID 69 (H): HA 2.740 2.740 4.895 -2.155 RESID 69 (H): H 6.901 6.901 7.819 -0.918 RESID 70 (K): N 123.740 123.740 122.446 1.294 RESID 70 (K): HA 4.240 4.240 4.426 -0.186 RESID 70 (K): H 7.214 7.214 7.785 -0.571 N HA C CA CB H RESID 3 (D): -1.724 0.100 ----- ----- ----- -0.767 RESID 4 (I): 3.972 -0.355 ----- ----- ----- 0.095 RESID 5 (V): 2.307 ----- ----- ----- ----- 0.204 RESID 6 (F): 2.993 0.337 ----- ----- ----- 1.175 RESID 7 (K): -0.023 0.138 ----- ----- ----- 0.076 RESID 8 (A): -3.810 0.190 ----- ----- ----- 0.033 RESID 9 (K): 3.833 -0.316 ----- ----- ----- 1.601 RESID 10 (N): -2.916 -0.578 ----- ----- ----- 0.743 RESID 11 (G): 2.419 ----- ----- ----- ----- -0.502 RESID 12 (D): 6.187 -0.299 ----- ----- ----- -0.419 RESID 13 (V): -2.739 -0.284 ----- ----- ----- 0.662 RESID 14 (K): 1.469 0.008 ----- ----- ----- 0.482 RESID 15 (F): 2.673 0.587 ----- ----- ----- 1.075 RESID 16 (P): ----- -0.186 ----- ----- ----- ----- RESID 17 (H): 6.783 -2.983 ----- ----- ----- -1.565 RESID 18 (K): -1.596 -1.401 ----- ----- ----- -1.047 RESID 19 (A): 0.818 -0.734 ----- ----- ----- -1.027 RESID 20 (H): -0.058 -1.889 ----- ----- ----- -1.813 RESID 21 (Q): 0.889 -0.088 ----- ----- ----- -0.636 RESID 22 (K): -2.369 -0.325 ----- ----- ----- -1.270 RESID 23 (A): -1.379 -0.106 ----- ----- ----- -0.655 RESID 24 (V): 1.524 0.143 ----- ----- ----- 0.858 RESID 25 (P): ----- 0.294 ----- ----- ----- ----- RESID 26 (D): -3.111 0.586 ----- ----- ----- -0.621 RESID 27 (C): -0.996 0.471 ----- ----- ----- -0.170 RESID 28 (K): -6.959 -0.796 ----- ----- ----- -0.145 RESID 29 (K): 1.723 -0.121 ----- ----- ----- -0.155 RESID 30 (C): -1.930 0.126 ----- ----- ----- -2.144 RESID 31 (H): -2.536 -1.802 ----- ----- ----- -1.595 RESID 32 (E): 2.100 -0.569 ----- ----- ----- -0.402 RESID 33 (K): -4.488 -0.209 ----- ----- ----- 0.341 RESID 34 (G): -1.856 ----- ----- ----- ----- -0.928 RESID 35 (P): ----- -2.859 ----- ----- ----- ----- RESID 36 (G): -1.265 ----- ----- ----- ----- -3.426 RESID 37 (K): -3.841 -0.339 ----- ----- ----- -0.365 RESID 38 (I): 5.232 -0.647 ----- ----- ----- 1.868 RESID 39 (E): 3.215 -0.221 ----- ----- ----- -0.453 RESID 40 (G): -0.257 ----- ----- ----- ----- 0.663 RESID 41 (F): 0.202 -0.071 ----- ----- ----- -0.006 RESID 42 (G): 6.900 ----- ----- ----- ----- -0.439 RESID 43 (K): 4.475 -0.549 ----- ----- ----- 0.613 RESID 44 (E): -4.547 -0.757 ----- ----- ----- -0.041 RESID 45 (M): -0.564 -0.320 ----- ----- ----- -0.028 RESID 46 (A): 3.040 0.229 ----- ----- ----- 0.362 RESID 47 (H): -2.804 -1.745 ----- ----- ----- -1.229 RESID 48 (G): 2.110 ----- ----- ----- ----- -1.379 RESID 49 (K): 3.864 -0.452 ----- ----- ----- 0.334 RESID 50 (G): -2.194 ----- ----- ----- ----- 0.301 RESID 51 (C): -6.404 1.288 ----- ----- ----- -0.894 RESID 52 (K): -0.156 -1.659 ----- ----- ----- 0.353 RESID 53 (G): -5.094 ----- ----- ----- ----- 0.587 RESID 54 (C): 2.264 -0.153 ----- ----- ----- -1.290 RESID 55 (H): -1.864 -1.114 ----- ----- ----- -2.256 RESID 56 (E): -3.741 -0.280 ----- ----- ----- -0.543 RESID 57 (E): 2.695 -0.038 ----- ----- ----- -0.219 RESID 58 (M): 0.034 -0.123 ----- ----- ----- 1.252 RESID 59 (K): -3.864 -0.280 ----- ----- ----- -0.550 RESID 60 (K): -1.069 -0.267 ----- ----- ----- -0.186 RESID 61 (G): -6.569 ----- ----- ----- ----- -0.718 RESID 62 (P): ----- -0.531 ----- ----- ----- ----- RESID 63 (T): -4.180 -0.014 ----- ----- ----- 0.067 RESID 64 (K): 1.743 0.443 ----- ----- ----- 0.955 RESID 65 (C): 0.633 0.178 ----- ----- ----- 0.082 RESID 66 (G): -6.030 ----- ----- ----- ----- 0.397 RESID 67 (E): -3.784 -0.295 ----- ----- ----- 0.014 RESID 68 (C): -2.143 0.334 ----- ----- ----- -1.068 RESID 69 (H): -1.802 -2.155 ----- ----- ----- -0.918 RESID 70 (K): 1.294 -0.186 ----- ----- ----- -0.571 DATA CS_STAT_INFO N RMS: 3.338 ppm Count: 64 Average Difference: 0.364 +/- 3.344 ppm DATA CS_STAT_INFO HA RMS: 0.856 ppm Count: 77 Average Difference: 0.365 +/- 0.779 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.982 ppm Count: 64 Average Difference: 0.269 +/- 0.952 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.616 0.152 RESID 3 (D): N 116.646 116.646 120.236 -3.590 RESID 3 (D): HA 4.570 4.570 4.480 0.090 RESID 3 (D): H 7.252 7.252 8.028 -0.776 RESID 4 (I): N 122.597 122.597 119.114 3.483 RESID 4 (I): HA 3.774 3.774 4.224 -0.450 RESID 4 (I): H 8.202 8.202 8.225 -0.023 RESID 5 (V): N 127.035 127.035 123.816 3.219 RESID 5 (V): H 8.390 8.390 8.143 0.247 RESID 6 (F): N 129.504 129.504 126.273 3.231 RESID 6 (F): HA 5.079 5.079 4.771 0.308 RESID 6 (F): H 9.545 9.545 8.351 1.194 RESID 7 (K): N 125.467 125.467 126.288 -0.821 RESID 7 (K): HA 4.457 4.457 4.293 0.164 RESID 7 (K): H 8.850 8.850 8.734 0.116 RESID 8 (A): N 124.878 124.878 126.335 -1.457 RESID 8 (A): HA 4.841 4.841 4.706 0.135 RESID 8 (A): H 8.255 8.255 8.257 -0.002 RESID 9 (K): N 125.448 125.448 121.550 3.898 RESID 9 (K): HA 3.973 3.973 4.271 -0.298 RESID 9 (K): H 10.288 10.288 8.688 1.600 RESID 10 (N): N 113.783 113.783 116.390 -2.607 RESID 10 (N): HA 4.253 4.253 4.861 -0.608 RESID 10 (N): H 8.773 8.773 8.010 0.763 RESID 11 (G): N 110.396 110.396 107.495 2.901 RESID 11 (G): H 6.968 6.968 7.448 -0.480 RESID 12 (D): N 129.103 129.103 123.330 5.773 RESID 12 (D): HA 4.405 4.405 4.745 -0.340 RESID 12 (D): H 7.962 7.962 8.396 -0.434 RESID 13 (V): N 121.052 121.052 123.418 -2.366 RESID 13 (V): HA 4.274 4.274 4.535 -0.261 RESID 13 (V): H 8.620 8.620 8.109 0.511 RESID 14 (K): N 129.063 129.063 128.360 0.703 RESID 14 (K): HA 4.608 4.608 4.679 -0.071 RESID 14 (K): H 9.012 9.012 8.593 0.419 RESID 15 (F): N 127.819 127.819 124.420 3.399 RESID 15 (F): HA 5.681 5.681 5.128 0.553 RESID 15 (F): H 9.449 9.449 8.455 0.994 RESID 16 (P): HA 4.570 4.570 4.520 0.050 RESID 17 (H): N 132.614 132.614 125.056 7.558 RESID 17 (H): HA 0.817 0.817 3.618 -2.801 RESID 17 (H): H 6.540 6.540 8.212 -1.672 RESID 18 (K): N 118.133 118.133 119.446 -1.313 RESID 18 (K): HA 2.576 2.576 3.996 -1.420 RESID 18 (K): H 7.325 7.325 8.310 -0.985 RESID 19 (A): N 120.621 120.621 120.234 0.387 RESID 19 (A): HA 3.396 3.396 4.025 -0.629 RESID 19 (A): H 7.014 7.014 8.129 -1.115 RESID 20 (H): N 116.674 116.674 116.875 -0.201 RESID 20 (H): HA 2.492 2.492 4.339 -1.847 RESID 20 (H): H 6.376 6.376 8.574 -2.198 RESID 21 (Q): N 117.448 117.448 116.581 0.867 RESID 21 (Q): HA 4.064 4.064 4.108 -0.044 RESID 21 (Q): H 6.796 6.796 8.140 -1.344 RESID 22 (K): N 115.279 115.279 117.298 -2.019 RESID 22 (K): HA 4.016 4.016 4.310 -0.294 RESID 22 (K): H 6.578 6.578 7.677 -1.099 RESID 23 (A): N 120.362 120.362 121.937 -1.575 RESID 23 (A): HA 4.194 4.194 4.343 -0.149 RESID 23 (A): H 6.963 6.963 7.460 -0.497 RESID 24 (V): N 120.608 120.608 120.193 0.415 RESID 24 (V): HA 4.597 4.597 4.485 0.112 RESID 24 (V): H 8.369 8.369 8.258 0.112 RESID 25 (P): HA 4.774 4.774 4.455 0.319 RESID 26 (D): N 117.853 117.853 121.011 -3.158 RESID 26 (D): HA 5.078 5.078 4.516 0.561 RESID 26 (D): H 7.828 7.828 8.500 -0.672 RESID 27 (C): N 123.776 123.776 125.093 -1.317 RESID 27 (C): HA 4.964 4.964 4.470 0.494 RESID 27 (C): H 8.544 8.544 8.695 -0.151 RESID 28 (K): N 114.260 114.260 121.182 -6.922 RESID 28 (K): HA 3.497 3.497 4.233 -0.736 RESID 28 (K): H 8.062 8.062 8.862 -0.800 RESID 29 (K): N 118.718 118.718 115.944 2.774 RESID 29 (K): HA 4.033 4.033 4.154 -0.121 RESID 29 (K): H 7.751 7.751 7.866 -0.115 RESID 30 (C): N 111.794 111.794 113.157 -1.363 RESID 30 (C): HA 4.640 4.640 4.524 0.116 RESID 30 (C): H 6.273 6.273 8.461 -2.188 RESID 31 (H): N 118.519 118.519 121.531 -3.012 RESID 31 (H): HA 3.065 3.065 4.871 -1.806 RESID 31 (H): H 7.120 7.120 8.743 -1.623 RESID 32 (E): N 125.364 125.364 121.683 3.681 RESID 32 (E): HA 3.696 3.696 4.205 -0.509 RESID 32 (E): H 7.986 7.986 8.187 -0.201 RESID 33 (K): N 115.015 115.015 119.544 -4.529 RESID 33 (K): HA 4.213 4.213 4.386 -0.173 RESID 33 (K): H 8.183 8.183 7.957 0.226 RESID 34 (G): N 107.428 107.428 109.548 -2.120 RESID 34 (G): H 6.624 6.624 7.644 -1.020 RESID 35 (P): HA 0.636 0.636 3.478 -2.842 RESID 36 (G): N 109.389 109.389 106.318 3.071 RESID 36 (G): H 3.873 3.873 7.820 -3.947 RESID 37 (K): N 116.850 116.850 120.108 -3.258 RESID 37 (K): HA 4.159 4.159 4.385 -0.226 RESID 37 (K): H 7.981 7.981 8.322 -0.341 RESID 38 (I): N 128.778 128.778 122.749 6.029 RESID 38 (I): HA 3.724 3.724 4.315 -0.591 RESID 38 (I): H 10.493 10.493 8.516 1.977 RESID 39 (E): N 130.536 130.536 127.547 2.989 RESID 39 (E): HA 4.018 4.018 4.147 -0.129 RESID 39 (E): H 8.595 8.595 9.075 -0.480 RESID 40 (G): N 113.068 113.068 114.078 -1.010 RESID 40 (G): H 9.115 9.115 8.452 0.663 RESID 41 (F): N 121.942 121.942 122.116 -0.174 RESID 41 (F): HA 4.300 4.300 4.258 0.042 RESID 41 (F): H 8.010 8.010 8.101 -0.091 RESID 42 (G): N 114.942 114.942 107.488 7.454 RESID 42 (G): H 5.768 5.768 6.066 -0.298 RESID 43 (K): N 122.844 122.844 118.349 4.495 RESID 43 (K): HA 2.302 2.302 2.857 -0.555 RESID 43 (K): H 8.884 8.884 8.315 0.569 RESID 44 (E): N 115.043 115.043 119.625 -4.582 RESID 44 (E): HA 3.044 3.044 3.767 -0.723 RESID 44 (E): H 7.923 7.923 7.925 -0.002 RESID 45 (M): N 118.080 118.080 118.438 -0.358 RESID 45 (M): HA 3.848 3.848 4.157 -0.309 RESID 45 (M): H 7.559 7.559 7.543 0.016 RESID 46 (A): N 122.871 122.871 120.185 2.686 RESID 46 (A): HA 3.960 3.960 3.760 0.200 RESID 46 (A): H 7.907 7.907 7.597 0.310 RESID 47 (H): N 113.174 113.174 115.870 -2.696 RESID 47 (H): HA 2.717 2.717 4.484 -1.767 RESID 47 (H): H 6.721 6.721 7.989 -1.268 RESID 48 (G): N 109.910 109.910 108.264 1.646 RESID 48 (G): H 6.697 6.697 8.121 -1.424 RESID 49 (K): N 125.155 125.155 121.109 4.046 RESID 49 (K): HA 3.718 3.718 4.212 -0.494 RESID 49 (K): H 8.725 8.725 8.380 0.345 RESID 50 (G): N 105.682 105.682 106.411 -0.729 RESID 50 (G): H 8.455 8.455 8.388 0.067 RESID 51 (C): N 110.903 110.903 116.942 -6.039 RESID 51 (C): HA 5.593 5.593 4.274 1.319 RESID 51 (C): H 6.640 6.640 7.485 -0.845 RESID 52 (K): N 120.482 120.482 120.206 0.276 RESID 52 (K): HA 2.508 2.508 4.220 -1.712 RESID 52 (K): H 7.906 7.906 7.536 0.370 RESID 53 (G): N 102.630 102.630 108.216 -5.586 RESID 53 (G): H 8.549 8.549 7.838 0.711 RESID 54 (C): N 120.890 120.890 118.881 2.009 RESID 54 (C): HA 4.399 4.399 4.709 -0.310 RESID 54 (C): H 6.584 6.584 8.260 -1.676 RESID 55 (H): N 117.794 117.794 119.646 -1.852 RESID 55 (H): HA 3.710 3.710 4.741 -1.031 RESID 55 (H): H 5.404 5.404 7.610 -2.206 RESID 56 (E): N 116.823 116.823 120.552 -3.729 RESID 56 (E): HA 3.629 3.629 4.045 -0.416 RESID 56 (E): H 7.969 7.969 8.454 -0.485 RESID 57 (E): N 120.523 120.523 117.725 2.798 RESID 57 (E): HA 4.021 4.021 4.093 -0.072 RESID 57 (E): H 7.485 7.485 7.881 -0.396 RESID 58 (M): N 115.336 115.336 114.200 1.136 RESID 58 (M): HA 4.352 4.352 4.558 -0.206 RESID 58 (M): H 8.866 8.866 7.587 1.279 RESID 59 (K): N 114.369 114.369 116.861 -2.492 RESID 59 (K): HA 3.713 3.713 4.030 -0.317 RESID 59 (K): H 7.691 7.691 8.083 -0.392 RESID 60 (K): N 118.488 118.488 119.014 -0.526 RESID 60 (K): HA 4.279 4.279 4.469 -0.190 RESID 60 (K): H 7.566 7.566 7.782 -0.216 RESID 61 (G): N 103.494 103.494 110.774 -7.280 RESID 61 (G): H 7.514 7.514 8.375 -0.861 RESID 62 (P): HA 3.927 3.927 4.736 -0.809 RESID 63 (T): N 109.032 109.032 113.664 -4.632 RESID 63 (T): HA 4.403 4.403 4.374 0.029 RESID 63 (T): H 8.271 8.271 8.087 0.184 RESID 64 (K): N 124.136 124.136 121.225 2.911 RESID 64 (K): HA 5.116 5.116 4.645 0.471 RESID 64 (K): H 8.437 8.437 7.518 0.919 RESID 65 (C): N 118.006 118.006 117.167 0.839 RESID 65 (C): HA 4.769 4.769 4.607 0.162 RESID 65 (C): H 8.731 8.731 8.610 0.121 RESID 66 (G): N 101.862 101.862 107.789 -5.927 RESID 66 (G): H 8.809 8.809 8.458 0.351 RESID 67 (E): N 116.476 116.476 119.985 -3.509 RESID 67 (E): HA 4.161 4.161 4.394 -0.233 RESID 67 (E): H 7.694 7.694 7.667 0.027 RESID 68 (C): N 114.694 114.694 116.949 -2.255 RESID 68 (C): HA 4.703 4.703 4.434 0.269 RESID 68 (C): H 6.422 6.422 7.475 -1.053 RESID 69 (H): N 117.752 117.752 119.861 -2.109 RESID 69 (H): HA 2.740 2.740 4.867 -2.127 RESID 69 (H): H 6.901 6.901 7.977 -1.076 RESID 70 (K): N 123.740 123.740 122.458 1.282 RESID 70 (K): HA 4.240 4.240 4.417 -0.177 RESID 70 (K): H 7.214 7.214 7.802 -0.588 N HA C CA CB H RESID 3 (D): -3.590 0.090 ----- ----- ----- -0.776 RESID 4 (I): 3.483 -0.450 ----- ----- ----- -0.023 RESID 5 (V): 3.219 ----- ----- ----- ----- 0.247 RESID 6 (F): 3.231 0.308 ----- ----- ----- 1.194 RESID 7 (K): -0.821 0.164 ----- ----- ----- 0.116 RESID 8 (A): -1.457 0.135 ----- ----- ----- -0.002 RESID 9 (K): 3.898 -0.298 ----- ----- ----- 1.600 RESID 10 (N): -2.607 -0.608 ----- ----- ----- 0.763 RESID 11 (G): 2.901 ----- ----- ----- ----- -0.480 RESID 12 (D): 5.773 -0.340 ----- ----- ----- -0.434 RESID 13 (V): -2.366 -0.261 ----- ----- ----- 0.511 RESID 14 (K): 0.703 -0.071 ----- ----- ----- 0.419 RESID 15 (F): 3.399 0.553 ----- ----- ----- 0.994 RESID 16 (P): ----- 0.050 ----- ----- ----- ----- RESID 17 (H): 7.558 -2.801 ----- ----- ----- -1.672 RESID 18 (K): -1.313 -1.420 ----- ----- ----- -0.985 RESID 19 (A): 0.387 -0.629 ----- ----- ----- -1.115 RESID 20 (H): -0.201 -1.847 ----- ----- ----- -2.198 RESID 21 (Q): 0.867 -0.044 ----- ----- ----- -1.344 RESID 22 (K): -2.019 -0.294 ----- ----- ----- -1.099 RESID 23 (A): -1.575 -0.149 ----- ----- ----- -0.497 RESID 24 (V): 0.415 0.112 ----- ----- ----- 0.112 RESID 25 (P): ----- 0.319 ----- ----- ----- ----- RESID 26 (D): -3.158 0.561 ----- ----- ----- -0.672 RESID 27 (C): -1.317 0.494 ----- ----- ----- -0.151 RESID 28 (K): -6.922 -0.736 ----- ----- ----- -0.800 RESID 29 (K): 2.774 -0.121 ----- ----- ----- -0.115 RESID 30 (C): -1.363 0.116 ----- ----- ----- -2.188 RESID 31 (H): -3.012 -1.806 ----- ----- ----- -1.623 RESID 32 (E): 3.681 -0.509 ----- ----- ----- -0.201 RESID 33 (K): -4.529 -0.173 ----- ----- ----- 0.226 RESID 34 (G): -2.120 ----- ----- ----- ----- -1.020 RESID 35 (P): ----- -2.842 ----- ----- ----- ----- RESID 36 (G): 3.071 ----- ----- ----- ----- -3.947 RESID 37 (K): -3.258 -0.226 ----- ----- ----- -0.341 RESID 38 (I): 6.029 -0.591 ----- ----- ----- 1.977 RESID 39 (E): 2.989 -0.129 ----- ----- ----- -0.480 RESID 40 (G): -1.010 ----- ----- ----- ----- 0.663 RESID 41 (F): -0.174 0.042 ----- ----- ----- -0.091 RESID 42 (G): 7.454 ----- ----- ----- ----- -0.298 RESID 43 (K): 4.495 -0.555 ----- ----- ----- 0.569 RESID 44 (E): -4.582 -0.723 ----- ----- ----- -0.002 RESID 45 (M): -0.358 -0.309 ----- ----- ----- 0.016 RESID 46 (A): 2.686 0.200 ----- ----- ----- 0.310 RESID 47 (H): -2.696 -1.767 ----- ----- ----- -1.268 RESID 48 (G): 1.646 ----- ----- ----- ----- -1.424 RESID 49 (K): 4.046 -0.494 ----- ----- ----- 0.345 RESID 50 (G): -0.729 ----- ----- ----- ----- 0.067 RESID 51 (C): -6.039 1.319 ----- ----- ----- -0.845 RESID 52 (K): 0.276 -1.712 ----- ----- ----- 0.370 RESID 53 (G): -5.586 ----- ----- ----- ----- 0.711 RESID 54 (C): 2.009 -0.310 ----- ----- ----- -1.676 RESID 55 (H): -1.852 -1.031 ----- ----- ----- -2.206 RESID 56 (E): -3.729 -0.416 ----- ----- ----- -0.485 RESID 57 (E): 2.798 -0.072 ----- ----- ----- -0.396 RESID 58 (M): 1.136 -0.206 ----- ----- ----- 1.279 RESID 59 (K): -2.492 -0.317 ----- ----- ----- -0.392 RESID 60 (K): -0.526 -0.190 ----- ----- ----- -0.216 RESID 61 (G): -7.280 ----- ----- ----- ----- -0.861 RESID 62 (P): ----- -0.809 ----- ----- ----- ----- RESID 63 (T): -4.632 0.029 ----- ----- ----- 0.184 RESID 64 (K): 2.911 0.471 ----- ----- ----- 0.919 RESID 65 (C): 0.839 0.162 ----- ----- ----- 0.121 RESID 66 (G): -5.927 ----- ----- ----- ----- 0.351 RESID 67 (E): -3.509 -0.233 ----- ----- ----- 0.027 RESID 68 (C): -2.255 0.269 ----- ----- ----- -1.053 RESID 69 (H): -2.109 -2.127 ----- ----- ----- -1.076 RESID 70 (K): 1.282 -0.177 ----- ----- ----- -0.588 DATA CS_STAT_INFO N RMS: 3.441 ppm Count: 64 Average Difference: 0.174 +/- 3.463 ppm DATA CS_STAT_INFO HA RMS: 0.846 ppm Count: 77 Average Difference: 0.356 +/- 0.773 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.046 ppm Count: 64 Average Difference: 0.327 +/- 1.002 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.615 0.153 RESID 3 (D): N 116.646 116.646 119.659 -3.013 RESID 3 (D): HA 4.570 4.570 4.486 0.084 RESID 3 (D): H 7.252 7.252 7.993 -0.741 RESID 4 (I): N 122.597 122.597 119.613 2.984 RESID 4 (I): HA 3.774 3.774 4.176 -0.402 RESID 4 (I): H 8.202 8.202 8.120 0.082 RESID 5 (V): N 127.035 127.035 124.141 2.894 RESID 5 (V): H 8.390 8.390 8.214 0.176 RESID 6 (F): N 129.504 129.504 126.067 3.437 RESID 6 (F): HA 5.079 5.079 4.739 0.340 RESID 6 (F): H 9.545 9.545 8.270 1.275 RESID 7 (K): N 125.467 125.467 126.452 -0.985 RESID 7 (K): HA 4.457 4.457 4.309 0.148 RESID 7 (K): H 8.850 8.850 8.757 0.093 RESID 8 (A): N 124.878 124.878 127.116 -2.238 RESID 8 (A): HA 4.841 4.841 4.767 0.074 RESID 8 (A): H 8.255 8.255 8.192 0.063 RESID 9 (K): N 125.448 125.448 121.565 3.883 RESID 9 (K): HA 3.973 3.973 4.297 -0.324 RESID 9 (K): H 10.288 10.288 8.791 1.497 RESID 10 (N): N 113.783 113.783 116.388 -2.605 RESID 10 (N): HA 4.253 4.253 4.864 -0.611 RESID 10 (N): H 8.773 8.773 8.006 0.767 RESID 11 (G): N 110.396 110.396 107.476 2.920 RESID 11 (G): H 6.968 6.968 7.457 -0.489 RESID 12 (D): N 129.103 129.103 122.763 6.340 RESID 12 (D): HA 4.405 4.405 4.710 -0.305 RESID 12 (D): H 7.962 7.962 8.379 -0.417 RESID 13 (V): N 121.052 121.052 124.188 -3.136 RESID 13 (V): HA 4.274 4.274 4.535 -0.261 RESID 13 (V): H 8.620 8.620 8.127 0.493 RESID 14 (K): N 129.063 129.063 128.370 0.693 RESID 14 (K): HA 4.608 4.608 4.633 -0.025 RESID 14 (K): H 9.012 9.012 8.528 0.484 RESID 15 (F): N 127.819 127.819 124.520 3.299 RESID 15 (F): HA 5.681 5.681 5.121 0.560 RESID 15 (F): H 9.449 9.449 8.531 0.918 RESID 16 (P): HA 4.570 4.570 4.526 0.044 RESID 17 (H): N 132.614 132.614 125.649 6.965 RESID 17 (H): HA 0.817 0.817 3.691 -2.874 RESID 17 (H): H 6.540 6.540 8.116 -1.576 RESID 18 (K): N 118.133 118.133 119.523 -1.390 RESID 18 (K): HA 2.576 2.576 3.813 -1.237 RESID 18 (K): H 7.325 7.325 8.371 -1.046 RESID 19 (A): N 120.621 120.621 120.306 0.315 RESID 19 (A): HA 3.396 3.396 4.018 -0.622 RESID 19 (A): H 7.014 7.014 8.175 -1.161 RESID 20 (H): N 116.674 116.674 117.021 -0.347 RESID 20 (H): HA 2.492 2.492 4.324 -1.832 RESID 20 (H): H 6.376 6.376 8.146 -1.770 RESID 21 (Q): N 117.448 117.448 116.469 0.979 RESID 21 (Q): HA 4.064 4.064 4.078 -0.014 RESID 21 (Q): H 6.796 6.796 8.141 -1.345 RESID 22 (K): N 115.279 115.279 118.106 -2.827 RESID 22 (K): HA 4.016 4.016 4.255 -0.239 RESID 22 (K): H 6.578 6.578 7.864 -1.286 RESID 23 (A): N 120.362 120.362 120.861 -0.499 RESID 23 (A): HA 4.194 4.194 4.382 -0.188 RESID 23 (A): H 6.963 6.963 7.673 -0.710 RESID 24 (V): N 120.608 120.608 119.009 1.599 RESID 24 (V): HA 4.597 4.597 4.475 0.122 RESID 24 (V): H 8.369 8.369 8.189 0.180 RESID 25 (P): HA 4.774 4.774 4.509 0.265 RESID 26 (D): N 117.853 117.853 120.694 -2.841 RESID 26 (D): HA 5.078 5.078 4.467 0.611 RESID 26 (D): H 7.828 7.828 8.435 -0.607 RESID 27 (C): N 123.776 123.776 124.652 -0.876 RESID 27 (C): HA 4.964 4.964 4.510 0.454 RESID 27 (C): H 8.544 8.544 8.757 -0.213 RESID 28 (K): N 114.260 114.260 121.585 -7.325 RESID 28 (K): HA 3.497 3.497 4.254 -0.757 RESID 28 (K): H 8.062 8.062 8.142 -0.080 RESID 29 (K): N 118.718 118.718 117.893 0.825 RESID 29 (K): HA 4.033 4.033 4.134 -0.101 RESID 29 (K): H 7.751 7.751 8.110 -0.359 RESID 30 (C): N 111.794 111.794 113.208 -1.414 RESID 30 (C): HA 4.640 4.640 4.498 0.142 RESID 30 (C): H 6.273 6.273 8.395 -2.122 RESID 31 (H): N 118.519 118.519 121.346 -2.827 RESID 31 (H): HA 3.065 3.065 4.862 -1.797 RESID 31 (H): H 7.120 7.120 8.692 -1.572 RESID 32 (E): N 125.364 125.364 122.360 3.004 RESID 32 (E): HA 3.696 3.696 4.223 -0.527 RESID 32 (E): H 7.986 7.986 8.181 -0.195 RESID 33 (K): N 115.015 115.015 119.642 -4.627 RESID 33 (K): HA 4.213 4.213 4.396 -0.183 RESID 33 (K): H 8.183 8.183 7.958 0.225 RESID 34 (G): N 107.428 107.428 109.337 -1.909 RESID 34 (G): H 6.624 6.624 7.623 -0.999 RESID 35 (P): HA 0.636 0.636 3.549 -2.913 RESID 36 (G): N 109.389 109.389 106.483 2.906 RESID 36 (G): H 3.873 3.873 7.244 -3.371 RESID 37 (K): N 116.850 116.850 121.579 -4.729 RESID 37 (K): HA 4.159 4.159 4.536 -0.377 RESID 37 (K): H 7.981 7.981 8.335 -0.354 RESID 38 (I): N 128.778 128.778 122.354 6.424 RESID 38 (I): HA 3.724 3.724 4.398 -0.674 RESID 38 (I): H 10.493 10.493 8.559 1.934 RESID 39 (E): N 130.536 130.536 129.325 1.211 RESID 39 (E): HA 4.018 4.018 4.317 -0.299 RESID 39 (E): H 8.595 8.595 9.230 -0.635 RESID 40 (G): N 113.068 113.068 107.875 5.193 RESID 40 (G): H 9.115 9.115 8.187 0.928 RESID 41 (F): N 121.942 121.942 120.677 1.265 RESID 41 (F): HA 4.300 4.300 4.781 -0.481 RESID 41 (F): H 8.010 8.010 7.488 0.522 RESID 42 (G): N 114.942 114.942 108.169 6.773 RESID 42 (G): H 5.768 5.768 6.319 -0.551 RESID 43 (K): N 122.844 122.844 118.406 4.438 RESID 43 (K): HA 2.302 2.302 2.894 -0.592 RESID 43 (K): H 8.884 8.884 8.288 0.596 RESID 44 (E): N 115.043 115.043 119.496 -4.453 RESID 44 (E): HA 3.044 3.044 3.804 -0.760 RESID 44 (E): H 7.923 7.923 8.007 -0.084 RESID 45 (M): N 118.080 118.080 118.634 -0.554 RESID 45 (M): HA 3.848 3.848 4.158 -0.310 RESID 45 (M): H 7.559 7.559 7.590 -0.031 RESID 46 (A): N 122.871 122.871 120.097 2.774 RESID 46 (A): HA 3.960 3.960 3.777 0.183 RESID 46 (A): H 7.907 7.907 7.526 0.381 RESID 47 (H): N 113.174 113.174 116.036 -2.862 RESID 47 (H): HA 2.717 2.717 4.480 -1.763 RESID 47 (H): H 6.721 6.721 8.117 -1.396 RESID 48 (G): N 109.910 109.910 107.978 1.932 RESID 48 (G): H 6.697 6.697 8.243 -1.546 RESID 49 (K): N 125.155 125.155 121.053 4.102 RESID 49 (K): HA 3.718 3.718 4.164 -0.446 RESID 49 (K): H 8.725 8.725 8.410 0.315 RESID 50 (G): N 105.682 105.682 107.706 -2.024 RESID 50 (G): H 8.455 8.455 8.191 0.264 RESID 51 (C): N 110.903 110.903 117.722 -6.819 RESID 51 (C): HA 5.593 5.593 4.290 1.303 RESID 51 (C): H 6.640 6.640 7.545 -0.905 RESID 52 (K): N 120.482 120.482 120.816 -0.334 RESID 52 (K): HA 2.508 2.508 4.145 -1.637 RESID 52 (K): H 7.906 7.906 7.562 0.344 RESID 53 (G): N 102.630 102.630 107.487 -4.857 RESID 53 (G): H 8.549 8.549 7.971 0.578 RESID 54 (C): N 120.890 120.890 118.503 2.387 RESID 54 (C): HA 4.399 4.399 4.549 -0.150 RESID 54 (C): H 6.584 6.584 7.727 -1.143 RESID 55 (H): N 117.794 117.794 119.571 -1.777 RESID 55 (H): HA 3.710 3.710 4.843 -1.133 RESID 55 (H): H 5.404 5.404 7.681 -2.277 RESID 56 (E): N 116.823 116.823 120.465 -3.642 RESID 56 (E): HA 3.629 3.629 3.925 -0.296 RESID 56 (E): H 7.969 7.969 8.624 -0.655 RESID 57 (E): N 120.523 120.523 117.851 2.672 RESID 57 (E): HA 4.021 4.021 4.095 -0.074 RESID 57 (E): H 7.485 7.485 7.754 -0.269 RESID 58 (M): N 115.336 115.336 115.377 -0.041 RESID 58 (M): HA 4.352 4.352 4.485 -0.133 RESID 58 (M): H 8.866 8.866 7.703 1.163 RESID 59 (K): N 114.369 114.369 118.246 -3.877 RESID 59 (K): HA 3.713 3.713 3.981 -0.268 RESID 59 (K): H 7.691 7.691 8.220 -0.529 RESID 60 (K): N 118.488 118.488 119.340 -0.852 RESID 60 (K): HA 4.279 4.279 4.503 -0.224 RESID 60 (K): H 7.566 7.566 7.738 -0.172 RESID 61 (G): N 103.494 103.494 109.813 -6.319 RESID 61 (G): H 7.514 7.514 8.245 -0.731 RESID 62 (P): HA 3.927 3.927 4.514 -0.587 RESID 63 (T): N 109.032 109.032 114.274 -5.242 RESID 63 (T): HA 4.403 4.403 4.491 -0.088 RESID 63 (T): H 8.271 8.271 8.162 0.109 RESID 64 (K): N 124.136 124.136 122.226 1.910 RESID 64 (K): HA 5.116 5.116 4.695 0.421 RESID 64 (K): H 8.437 8.437 7.868 0.569 RESID 65 (C): N 118.006 118.006 117.137 0.869 RESID 65 (C): HA 4.769 4.769 4.631 0.138 RESID 65 (C): H 8.731 8.731 8.720 0.011 RESID 66 (G): N 101.862 101.862 107.926 -6.064 RESID 66 (G): H 8.809 8.809 8.506 0.303 RESID 67 (E): N 116.476 116.476 120.147 -3.671 RESID 67 (E): HA 4.161 4.161 4.385 -0.224 RESID 67 (E): H 7.694 7.694 7.637 0.057 RESID 68 (C): N 114.694 114.694 116.882 -2.188 RESID 68 (C): HA 4.703 4.703 4.418 0.285 RESID 68 (C): H 6.422 6.422 7.489 -1.067 RESID 69 (H): N 117.752 117.752 119.460 -1.708 RESID 69 (H): HA 2.740 2.740 4.878 -2.138 RESID 69 (H): H 6.901 6.901 7.880 -0.979 RESID 70 (K): N 123.740 123.740 122.288 1.452 RESID 70 (K): HA 4.240 4.240 4.427 -0.187 RESID 70 (K): H 7.214 7.214 7.748 -0.534 N HA C CA CB H RESID 3 (D): -3.013 0.084 ----- ----- ----- -0.741 RESID 4 (I): 2.984 -0.402 ----- ----- ----- 0.082 RESID 5 (V): 2.894 ----- ----- ----- ----- 0.176 RESID 6 (F): 3.437 0.340 ----- ----- ----- 1.275 RESID 7 (K): -0.985 0.148 ----- ----- ----- 0.093 RESID 8 (A): -2.238 0.074 ----- ----- ----- 0.063 RESID 9 (K): 3.883 -0.324 ----- ----- ----- 1.497 RESID 10 (N): -2.605 -0.611 ----- ----- ----- 0.767 RESID 11 (G): 2.920 ----- ----- ----- ----- -0.489 RESID 12 (D): 6.340 -0.305 ----- ----- ----- -0.417 RESID 13 (V): -3.136 -0.261 ----- ----- ----- 0.493 RESID 14 (K): 0.693 -0.025 ----- ----- ----- 0.484 RESID 15 (F): 3.299 0.560 ----- ----- ----- 0.918 RESID 16 (P): ----- 0.044 ----- ----- ----- ----- RESID 17 (H): 6.965 -2.874 ----- ----- ----- -1.576 RESID 18 (K): -1.390 -1.237 ----- ----- ----- -1.046 RESID 19 (A): 0.315 -0.622 ----- ----- ----- -1.161 RESID 20 (H): -0.347 -1.832 ----- ----- ----- -1.770 RESID 21 (Q): 0.979 -0.014 ----- ----- ----- -1.345 RESID 22 (K): -2.827 -0.239 ----- ----- ----- -1.286 RESID 23 (A): -0.499 -0.188 ----- ----- ----- -0.710 RESID 24 (V): 1.599 0.122 ----- ----- ----- 0.180 RESID 25 (P): ----- 0.265 ----- ----- ----- ----- RESID 26 (D): -2.841 0.611 ----- ----- ----- -0.607 RESID 27 (C): -0.876 0.454 ----- ----- ----- -0.213 RESID 28 (K): -7.325 -0.757 ----- ----- ----- -0.080 RESID 29 (K): 0.825 -0.101 ----- ----- ----- -0.359 RESID 30 (C): -1.414 0.142 ----- ----- ----- -2.122 RESID 31 (H): -2.827 -1.797 ----- ----- ----- -1.572 RESID 32 (E): 3.004 -0.527 ----- ----- ----- -0.195 RESID 33 (K): -4.627 -0.183 ----- ----- ----- 0.225 RESID 34 (G): -1.909 ----- ----- ----- ----- -0.999 RESID 35 (P): ----- -2.913 ----- ----- ----- ----- RESID 36 (G): 2.906 ----- ----- ----- ----- -3.371 RESID 37 (K): -4.729 -0.377 ----- ----- ----- -0.354 RESID 38 (I): 6.424 -0.674 ----- ----- ----- 1.934 RESID 39 (E): 1.211 -0.299 ----- ----- ----- -0.635 RESID 40 (G): 5.193 ----- ----- ----- ----- 0.928 RESID 41 (F): 1.265 -0.481 ----- ----- ----- 0.522 RESID 42 (G): 6.773 ----- ----- ----- ----- -0.551 RESID 43 (K): 4.438 -0.592 ----- ----- ----- 0.596 RESID 44 (E): -4.453 -0.760 ----- ----- ----- -0.084 RESID 45 (M): -0.554 -0.310 ----- ----- ----- -0.031 RESID 46 (A): 2.774 0.183 ----- ----- ----- 0.381 RESID 47 (H): -2.862 -1.763 ----- ----- ----- -1.396 RESID 48 (G): 1.932 ----- ----- ----- ----- -1.546 RESID 49 (K): 4.102 -0.446 ----- ----- ----- 0.315 RESID 50 (G): -2.024 ----- ----- ----- ----- 0.264 RESID 51 (C): -6.819 1.303 ----- ----- ----- -0.905 RESID 52 (K): -0.334 -1.637 ----- ----- ----- 0.344 RESID 53 (G): -4.857 ----- ----- ----- ----- 0.578 RESID 54 (C): 2.387 -0.150 ----- ----- ----- -1.143 RESID 55 (H): -1.777 -1.133 ----- ----- ----- -2.277 RESID 56 (E): -3.642 -0.296 ----- ----- ----- -0.655 RESID 57 (E): 2.672 -0.074 ----- ----- ----- -0.269 RESID 58 (M): -0.041 -0.133 ----- ----- ----- 1.163 RESID 59 (K): -3.877 -0.268 ----- ----- ----- -0.529 RESID 60 (K): -0.852 -0.224 ----- ----- ----- -0.172 RESID 61 (G): -6.319 ----- ----- ----- ----- -0.731 RESID 62 (P): ----- -0.587 ----- ----- ----- ----- RESID 63 (T): -5.242 -0.088 ----- ----- ----- 0.109 RESID 64 (K): 1.910 0.421 ----- ----- ----- 0.569 RESID 65 (C): 0.869 0.138 ----- ----- ----- 0.011 RESID 66 (G): -6.064 ----- ----- ----- ----- 0.303 RESID 67 (E): -3.671 -0.224 ----- ----- ----- 0.057 RESID 68 (C): -2.188 0.285 ----- ----- ----- -1.067 RESID 69 (H): -1.708 -2.138 ----- ----- ----- -0.979 RESID 70 (K): 1.452 -0.187 ----- ----- ----- -0.534 DATA CS_STAT_INFO N RMS: 3.493 ppm Count: 64 Average Difference: 0.225 +/- 3.514 ppm DATA CS_STAT_INFO HA RMS: 0.847 ppm Count: 77 Average Difference: 0.377 +/- 0.763 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.991 ppm Count: 64 Average Difference: 0.306 +/- 0.950 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.628 0.140 RESID 3 (D): N 116.646 116.646 120.477 -3.831 RESID 3 (D): HA 4.570 4.570 4.504 0.066 RESID 3 (D): H 7.252 7.252 8.190 -0.938 RESID 4 (I): N 122.597 122.597 119.519 3.078 RESID 4 (I): HA 3.774 3.774 4.171 -0.397 RESID 4 (I): H 8.202 8.202 8.167 0.035 RESID 5 (V): N 127.035 127.035 124.165 2.870 RESID 5 (V): H 8.390 8.390 8.233 0.157 RESID 6 (F): N 129.504 129.504 126.295 3.209 RESID 6 (F): HA 5.079 5.079 4.703 0.376 RESID 6 (F): H 9.545 9.545 8.367 1.178 RESID 7 (K): N 125.467 125.467 124.974 0.493 RESID 7 (K): HA 4.457 4.457 4.272 0.185 RESID 7 (K): H 8.850 8.850 8.764 0.086 RESID 8 (A): N 124.878 124.878 127.281 -2.403 RESID 8 (A): HA 4.841 4.841 4.635 0.206 RESID 8 (A): H 8.255 8.255 8.290 -0.035 RESID 9 (K): N 125.448 125.448 121.580 3.868 RESID 9 (K): HA 3.973 3.973 4.272 -0.299 RESID 9 (K): H 10.288 10.288 8.643 1.645 RESID 10 (N): N 113.783 113.783 116.558 -2.775 RESID 10 (N): HA 4.253 4.253 4.850 -0.597 RESID 10 (N): H 8.773 8.773 8.038 0.735 RESID 11 (G): N 110.396 110.396 107.519 2.877 RESID 11 (G): H 6.968 6.968 7.440 -0.472 RESID 12 (D): N 129.103 129.103 123.285 5.818 RESID 12 (D): HA 4.405 4.405 4.719 -0.314 RESID 12 (D): H 7.962 7.962 8.379 -0.417 RESID 13 (V): N 121.052 121.052 124.995 -3.943 RESID 13 (V): HA 4.274 4.274 4.513 -0.239 RESID 13 (V): H 8.620 8.620 8.023 0.597 RESID 14 (K): N 129.063 129.063 128.258 0.805 RESID 14 (K): HA 4.608 4.608 4.759 -0.151 RESID 14 (K): H 9.012 9.012 8.529 0.483 RESID 15 (F): N 127.819 127.819 124.980 2.839 RESID 15 (F): HA 5.681 5.681 5.104 0.577 RESID 15 (F): H 9.449 9.449 8.545 0.904 RESID 16 (P): HA 4.570 4.570 4.514 0.056 RESID 17 (H): N 132.614 132.614 125.767 6.847 RESID 17 (H): HA 0.817 0.817 3.765 -2.948 RESID 17 (H): H 6.540 6.540 8.130 -1.590 RESID 18 (K): N 118.133 118.133 119.501 -1.368 RESID 18 (K): HA 2.576 2.576 3.980 -1.404 RESID 18 (K): H 7.325 7.325 8.356 -1.031 RESID 19 (A): N 120.621 120.621 119.919 0.702 RESID 19 (A): HA 3.396 3.396 4.085 -0.689 RESID 19 (A): H 7.014 7.014 8.023 -1.009 RESID 20 (H): N 116.674 116.674 116.673 0.001 RESID 20 (H): HA 2.492 2.492 4.370 -1.878 RESID 20 (H): H 6.376 6.376 8.328 -1.952 RESID 21 (Q): N 117.448 117.448 116.547 0.901 RESID 21 (Q): HA 4.064 4.064 4.156 -0.092 RESID 21 (Q): H 6.796 6.796 7.497 -0.701 RESID 22 (K): N 115.279 115.279 117.485 -2.206 RESID 22 (K): HA 4.016 4.016 4.344 -0.328 RESID 22 (K): H 6.578 6.578 7.792 -1.214 RESID 23 (A): N 120.362 120.362 121.798 -1.436 RESID 23 (A): HA 4.194 4.194 4.353 -0.159 RESID 23 (A): H 6.963 6.963 7.580 -0.617 RESID 24 (V): N 120.608 120.608 120.117 0.491 RESID 24 (V): HA 4.597 4.597 4.420 0.177 RESID 24 (V): H 8.369 8.369 7.789 0.580 RESID 25 (P): HA 4.774 4.774 4.448 0.326 RESID 26 (D): N 117.853 117.853 120.953 -3.100 RESID 26 (D): HA 5.078 5.078 4.507 0.571 RESID 26 (D): H 7.828 7.828 8.477 -0.649 RESID 27 (C): N 123.776 123.776 125.913 -2.137 RESID 27 (C): HA 4.964 4.964 4.418 0.546 RESID 27 (C): H 8.544 8.544 8.773 -0.229 RESID 28 (K): N 114.260 114.260 120.623 -6.363 RESID 28 (K): HA 3.497 3.497 4.312 -0.815 RESID 28 (K): H 8.062 8.062 7.987 0.075 RESID 29 (K): N 118.718 118.718 116.489 2.229 RESID 29 (K): HA 4.033 4.033 4.160 -0.127 RESID 29 (K): H 7.751 7.751 7.712 0.039 RESID 30 (C): N 111.794 111.794 113.343 -1.549 RESID 30 (C): HA 4.640 4.640 4.483 0.157 RESID 30 (C): H 6.273 6.273 8.451 -2.178 RESID 31 (H): N 118.519 118.519 121.067 -2.548 RESID 31 (H): HA 3.065 3.065 4.930 -1.865 RESID 31 (H): H 7.120 7.120 8.663 -1.543 RESID 32 (E): N 125.364 125.364 121.724 3.640 RESID 32 (E): HA 3.696 3.696 4.200 -0.504 RESID 32 (E): H 7.986 7.986 8.385 -0.399 RESID 33 (K): N 115.015 115.015 119.307 -4.292 RESID 33 (K): HA 4.213 4.213 4.382 -0.169 RESID 33 (K): H 8.183 8.183 7.970 0.213 RESID 34 (G): N 107.428 107.428 109.510 -2.082 RESID 34 (G): H 6.624 6.624 7.683 -1.059 RESID 35 (P): HA 0.636 0.636 3.607 -2.971 RESID 36 (G): N 109.389 109.389 106.677 2.712 RESID 36 (G): H 3.873 3.873 8.427 -4.554 RESID 37 (K): N 116.850 116.850 121.080 -4.230 RESID 37 (K): HA 4.159 4.159 4.542 -0.383 RESID 37 (K): H 7.981 7.981 8.390 -0.409 RESID 38 (I): N 128.778 128.778 122.161 6.617 RESID 38 (I): HA 3.724 3.724 4.368 -0.644 RESID 38 (I): H 10.493 10.493 8.510 1.983 RESID 39 (E): N 130.536 130.536 128.920 1.616 RESID 39 (E): HA 4.018 4.018 4.224 -0.206 RESID 39 (E): H 8.595 8.595 9.083 -0.488 RESID 40 (G): N 113.068 113.068 112.925 0.143 RESID 40 (G): H 9.115 9.115 8.322 0.793 RESID 41 (F): N 121.942 121.942 122.030 -0.088 RESID 41 (F): HA 4.300 4.300 4.191 0.109 RESID 41 (F): H 8.010 8.010 7.901 0.109 RESID 42 (G): N 114.942 114.942 109.379 5.563 RESID 42 (G): H 5.768 5.768 6.489 -0.721 RESID 43 (K): N 122.844 122.844 119.168 3.676 RESID 43 (K): HA 2.302 2.302 2.980 -0.678 RESID 43 (K): H 8.884 8.884 8.380 0.504 RESID 44 (E): N 115.043 115.043 119.634 -4.591 RESID 44 (E): HA 3.044 3.044 3.795 -0.751 RESID 44 (E): H 7.923 7.923 7.964 -0.041 RESID 45 (M): N 118.080 118.080 118.371 -0.291 RESID 45 (M): HA 3.848 3.848 4.126 -0.278 RESID 45 (M): H 7.559 7.559 7.634 -0.075 RESID 46 (A): N 122.871 122.871 120.195 2.676 RESID 46 (A): HA 3.960 3.960 3.667 0.293 RESID 46 (A): H 7.907 7.907 7.395 0.512 RESID 47 (H): N 113.174 113.174 115.582 -2.408 RESID 47 (H): HA 2.717 2.717 4.456 -1.739 RESID 47 (H): H 6.721 6.721 8.204 -1.483 RESID 48 (G): N 109.910 109.910 106.940 2.970 RESID 48 (G): H 6.697 6.697 8.192 -1.495 RESID 49 (K): N 125.155 125.155 120.831 4.324 RESID 49 (K): HA 3.718 3.718 4.203 -0.485 RESID 49 (K): H 8.725 8.725 8.287 0.438 RESID 50 (G): N 105.682 105.682 108.750 -3.068 RESID 50 (G): H 8.455 8.455 8.046 0.409 RESID 51 (C): N 110.903 110.903 117.352 -6.449 RESID 51 (C): HA 5.593 5.593 4.251 1.342 RESID 51 (C): H 6.640 6.640 7.403 -0.763 RESID 52 (K): N 120.482 120.482 120.264 0.218 RESID 52 (K): HA 2.508 2.508 4.195 -1.687 RESID 52 (K): H 7.906 7.906 7.514 0.392 RESID 53 (G): N 102.630 102.630 108.248 -5.618 RESID 53 (G): H 8.549 8.549 7.980 0.569 RESID 54 (C): N 120.890 120.890 119.220 1.670 RESID 54 (C): HA 4.399 4.399 4.521 -0.122 RESID 54 (C): H 6.584 6.584 8.263 -1.679 RESID 55 (H): N 117.794 117.794 119.638 -1.844 RESID 55 (H): HA 3.710 3.710 4.721 -1.011 RESID 55 (H): H 5.404 5.404 7.580 -2.176 RESID 56 (E): N 116.823 116.823 121.086 -4.263 RESID 56 (E): HA 3.629 3.629 3.997 -0.368 RESID 56 (E): H 7.969 7.969 8.508 -0.539 RESID 57 (E): N 120.523 120.523 118.949 1.574 RESID 57 (E): HA 4.021 4.021 4.093 -0.072 RESID 57 (E): H 7.485 7.485 7.824 -0.339 RESID 58 (M): N 115.336 115.336 115.250 0.086 RESID 58 (M): HA 4.352 4.352 4.507 -0.155 RESID 58 (M): H 8.866 8.866 7.753 1.113 RESID 59 (K): N 114.369 114.369 117.908 -3.539 RESID 59 (K): HA 3.713 3.713 4.014 -0.301 RESID 59 (K): H 7.691 7.691 7.983 -0.292 RESID 60 (K): N 118.488 118.488 119.284 -0.796 RESID 60 (K): HA 4.279 4.279 4.472 -0.193 RESID 60 (K): H 7.566 7.566 7.609 -0.043 RESID 61 (G): N 103.494 103.494 109.901 -6.407 RESID 61 (G): H 7.514 7.514 8.239 -0.725 RESID 62 (P): HA 3.927 3.927 4.733 -0.806 RESID 63 (T): N 109.032 109.032 115.603 -6.571 RESID 63 (T): HA 4.403 4.403 4.449 -0.046 RESID 63 (T): H 8.271 8.271 8.169 0.102 RESID 64 (K): N 124.136 124.136 122.118 2.018 RESID 64 (K): HA 5.116 5.116 4.691 0.425 RESID 64 (K): H 8.437 8.437 7.707 0.730 RESID 65 (C): N 118.006 118.006 117.167 0.839 RESID 65 (C): HA 4.769 4.769 4.613 0.156 RESID 65 (C): H 8.731 8.731 8.608 0.123 RESID 66 (G): N 101.862 101.862 107.849 -5.987 RESID 66 (G): H 8.809 8.809 8.433 0.376 RESID 67 (E): N 116.476 116.476 120.149 -3.673 RESID 67 (E): HA 4.161 4.161 4.392 -0.231 RESID 67 (E): H 7.694 7.694 7.671 0.023 RESID 68 (C): N 114.694 114.694 117.006 -2.312 RESID 68 (C): HA 4.703 4.703 4.421 0.282 RESID 68 (C): H 6.422 6.422 7.475 -1.053 RESID 69 (H): N 117.752 117.752 119.486 -1.734 RESID 69 (H): HA 2.740 2.740 4.891 -2.151 RESID 69 (H): H 6.901 6.901 7.977 -1.076 RESID 70 (K): N 123.740 123.740 121.967 1.773 RESID 70 (K): HA 4.240 4.240 4.426 -0.186 RESID 70 (K): H 7.214 7.214 7.637 -0.423 N HA C CA CB H RESID 3 (D): -3.831 0.066 ----- ----- ----- -0.938 RESID 4 (I): 3.078 -0.397 ----- ----- ----- 0.035 RESID 5 (V): 2.870 ----- ----- ----- ----- 0.157 RESID 6 (F): 3.209 0.376 ----- ----- ----- 1.178 RESID 7 (K): 0.493 0.185 ----- ----- ----- 0.086 RESID 8 (A): -2.403 0.206 ----- ----- ----- -0.035 RESID 9 (K): 3.868 -0.299 ----- ----- ----- 1.645 RESID 10 (N): -2.775 -0.597 ----- ----- ----- 0.735 RESID 11 (G): 2.877 ----- ----- ----- ----- -0.472 RESID 12 (D): 5.818 -0.314 ----- ----- ----- -0.417 RESID 13 (V): -3.943 -0.239 ----- ----- ----- 0.597 RESID 14 (K): 0.805 -0.151 ----- ----- ----- 0.483 RESID 15 (F): 2.839 0.577 ----- ----- ----- 0.904 RESID 16 (P): ----- 0.056 ----- ----- ----- ----- RESID 17 (H): 6.847 -2.948 ----- ----- ----- -1.590 RESID 18 (K): -1.368 -1.404 ----- ----- ----- -1.031 RESID 19 (A): 0.702 -0.689 ----- ----- ----- -1.009 RESID 20 (H): 0.001 -1.878 ----- ----- ----- -1.952 RESID 21 (Q): 0.901 -0.092 ----- ----- ----- -0.701 RESID 22 (K): -2.206 -0.328 ----- ----- ----- -1.214 RESID 23 (A): -1.436 -0.159 ----- ----- ----- -0.617 RESID 24 (V): 0.491 0.177 ----- ----- ----- 0.580 RESID 25 (P): ----- 0.326 ----- ----- ----- ----- RESID 26 (D): -3.100 0.571 ----- ----- ----- -0.649 RESID 27 (C): -2.137 0.546 ----- ----- ----- -0.229 RESID 28 (K): -6.363 -0.815 ----- ----- ----- 0.075 RESID 29 (K): 2.229 -0.127 ----- ----- ----- 0.039 RESID 30 (C): -1.549 0.157 ----- ----- ----- -2.178 RESID 31 (H): -2.548 -1.865 ----- ----- ----- -1.543 RESID 32 (E): 3.640 -0.504 ----- ----- ----- -0.399 RESID 33 (K): -4.292 -0.169 ----- ----- ----- 0.213 RESID 34 (G): -2.082 ----- ----- ----- ----- -1.059 RESID 35 (P): ----- -2.971 ----- ----- ----- ----- RESID 36 (G): 2.712 ----- ----- ----- ----- -4.554 RESID 37 (K): -4.230 -0.383 ----- ----- ----- -0.409 RESID 38 (I): 6.617 -0.644 ----- ----- ----- 1.983 RESID 39 (E): 1.616 -0.206 ----- ----- ----- -0.488 RESID 40 (G): 0.143 ----- ----- ----- ----- 0.793 RESID 41 (F): -0.088 0.109 ----- ----- ----- 0.109 RESID 42 (G): 5.563 ----- ----- ----- ----- -0.721 RESID 43 (K): 3.676 -0.678 ----- ----- ----- 0.504 RESID 44 (E): -4.591 -0.751 ----- ----- ----- -0.041 RESID 45 (M): -0.291 -0.278 ----- ----- ----- -0.075 RESID 46 (A): 2.676 0.293 ----- ----- ----- 0.512 RESID 47 (H): -2.408 -1.739 ----- ----- ----- -1.483 RESID 48 (G): 2.970 ----- ----- ----- ----- -1.495 RESID 49 (K): 4.324 -0.485 ----- ----- ----- 0.438 RESID 50 (G): -3.068 ----- ----- ----- ----- 0.409 RESID 51 (C): -6.449 1.342 ----- ----- ----- -0.763 RESID 52 (K): 0.218 -1.687 ----- ----- ----- 0.392 RESID 53 (G): -5.618 ----- ----- ----- ----- 0.569 RESID 54 (C): 1.670 -0.122 ----- ----- ----- -1.679 RESID 55 (H): -1.844 -1.011 ----- ----- ----- -2.176 RESID 56 (E): -4.263 -0.368 ----- ----- ----- -0.539 RESID 57 (E): 1.574 -0.072 ----- ----- ----- -0.339 RESID 58 (M): 0.086 -0.155 ----- ----- ----- 1.113 RESID 59 (K): -3.539 -0.301 ----- ----- ----- -0.292 RESID 60 (K): -0.796 -0.193 ----- ----- ----- -0.043 RESID 61 (G): -6.407 ----- ----- ----- ----- -0.725 RESID 62 (P): ----- -0.806 ----- ----- ----- ----- RESID 63 (T): -6.571 -0.046 ----- ----- ----- 0.102 RESID 64 (K): 2.018 0.425 ----- ----- ----- 0.730 RESID 65 (C): 0.839 0.156 ----- ----- ----- 0.123 RESID 66 (G): -5.987 ----- ----- ----- ----- 0.376 RESID 67 (E): -3.673 -0.231 ----- ----- ----- 0.023 RESID 68 (C): -2.312 0.282 ----- ----- ----- -1.053 RESID 69 (H): -1.734 -2.151 ----- ----- ----- -1.076 RESID 70 (K): 1.773 -0.186 ----- ----- ----- -0.423 DATA CS_STAT_INFO N RMS: 3.423 ppm Count: 64 Average Difference: 0.387 +/- 3.428 ppm DATA CS_STAT_INFO HA RMS: 0.865 ppm Count: 77 Average Difference: 0.368 +/- 0.788 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.068 ppm Count: 64 Average Difference: 0.305 +/- 1.031 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.391 0.377 RESID 3 (D): N 116.646 116.646 119.063 -2.417 RESID 3 (D): HA 4.570 4.570 4.500 0.070 RESID 3 (D): H 7.252 7.252 7.953 -0.701 RESID 4 (I): N 122.597 122.597 118.740 3.857 RESID 4 (I): HA 3.774 3.774 4.122 -0.348 RESID 4 (I): H 8.202 8.202 8.120 0.082 RESID 5 (V): N 127.035 127.035 124.451 2.584 RESID 5 (V): H 8.390 8.390 8.226 0.164 RESID 6 (F): N 129.504 129.504 125.899 3.605 RESID 6 (F): HA 5.079 5.079 4.678 0.401 RESID 6 (F): H 9.545 9.545 8.346 1.199 RESID 7 (K): N 125.467 125.467 125.312 0.155 RESID 7 (K): HA 4.457 4.457 4.370 0.087 RESID 7 (K): H 8.850 8.850 8.759 0.091 RESID 8 (A): N 124.878 124.878 127.558 -2.680 RESID 8 (A): HA 4.841 4.841 4.656 0.185 RESID 8 (A): H 8.255 8.255 8.260 -0.005 RESID 9 (K): N 125.448 125.448 121.383 4.065 RESID 9 (K): HA 3.973 3.973 4.281 -0.308 RESID 9 (K): H 10.288 10.288 8.691 1.597 RESID 10 (N): N 113.783 113.783 116.441 -2.658 RESID 10 (N): HA 4.253 4.253 4.856 -0.603 RESID 10 (N): H 8.773 8.773 8.018 0.755 RESID 11 (G): N 110.396 110.396 107.477 2.919 RESID 11 (G): H 6.968 6.968 7.428 -0.460 RESID 12 (D): N 129.103 129.103 122.917 6.186 RESID 12 (D): HA 4.405 4.405 4.706 -0.301 RESID 12 (D): H 7.962 7.962 8.370 -0.408 RESID 13 (V): N 121.052 121.052 124.038 -2.986 RESID 13 (V): HA 4.274 4.274 4.513 -0.239 RESID 13 (V): H 8.620 8.620 7.997 0.624 RESID 14 (K): N 129.063 129.063 128.576 0.487 RESID 14 (K): HA 4.608 4.608 4.731 -0.123 RESID 14 (K): H 9.012 9.012 8.615 0.397 RESID 15 (F): N 127.819 127.819 124.393 3.426 RESID 15 (F): HA 5.681 5.681 5.104 0.577 RESID 15 (F): H 9.449 9.449 8.407 1.042 RESID 16 (P): HA 4.570 4.570 4.561 0.009 RESID 17 (H): N 132.614 132.614 125.856 6.758 RESID 17 (H): HA 0.817 0.817 3.835 -3.018 RESID 17 (H): H 6.540 6.540 8.277 -1.737 RESID 18 (K): N 118.133 118.133 119.651 -1.518 RESID 18 (K): HA 2.576 2.576 4.029 -1.453 RESID 18 (K): H 7.325 7.325 8.268 -0.943 RESID 19 (A): N 120.621 120.621 119.362 1.259 RESID 19 (A): HA 3.396 3.396 4.123 -0.727 RESID 19 (A): H 7.014 7.014 8.191 -1.177 RESID 20 (H): N 116.674 116.674 116.444 0.230 RESID 20 (H): HA 2.492 2.492 4.424 -1.932 RESID 20 (H): H 6.376 6.376 8.258 -1.882 RESID 21 (Q): N 117.448 117.448 116.579 0.869 RESID 21 (Q): HA 4.064 4.064 4.215 -0.151 RESID 21 (Q): H 6.796 6.796 7.703 -0.907 RESID 22 (K): N 115.279 115.279 117.720 -2.441 RESID 22 (K): HA 4.016 4.016 4.344 -0.328 RESID 22 (K): H 6.578 6.578 7.739 -1.161 RESID 23 (A): N 120.362 120.362 121.841 -1.479 RESID 23 (A): HA 4.194 4.194 4.309 -0.115 RESID 23 (A): H 6.963 6.963 7.628 -0.665 RESID 24 (V): N 120.608 120.608 119.374 1.234 RESID 24 (V): HA 4.597 4.597 4.438 0.159 RESID 24 (V): H 8.369 8.369 7.539 0.830 RESID 25 (P): HA 4.774 4.774 4.474 0.300 RESID 26 (D): N 117.853 117.853 120.960 -3.107 RESID 26 (D): HA 5.078 5.078 4.500 0.578 RESID 26 (D): H 7.828 7.828 8.472 -0.644 RESID 27 (C): N 123.776 123.776 124.938 -1.162 RESID 27 (C): HA 4.964 4.964 4.478 0.486 RESID 27 (C): H 8.544 8.544 8.713 -0.169 RESID 28 (K): N 114.260 114.260 121.102 -6.842 RESID 28 (K): HA 3.497 3.497 4.285 -0.788 RESID 28 (K): H 8.062 8.062 8.218 -0.156 RESID 29 (K): N 118.718 118.718 116.504 2.214 RESID 29 (K): HA 4.033 4.033 4.153 -0.120 RESID 29 (K): H 7.751 7.751 7.853 -0.102 RESID 30 (C): N 111.794 111.794 114.302 -2.508 RESID 30 (C): HA 4.640 4.640 4.605 0.035 RESID 30 (C): H 6.273 6.273 8.371 -2.098 RESID 31 (H): N 118.519 118.519 120.594 -2.075 RESID 31 (H): HA 3.065 3.065 4.946 -1.881 RESID 31 (H): H 7.120 7.120 8.554 -1.434 RESID 32 (E): N 125.364 125.364 121.846 3.518 RESID 32 (E): HA 3.696 3.696 4.179 -0.483 RESID 32 (E): H 7.986 7.986 8.276 -0.290 RESID 33 (K): N 115.015 115.015 119.610 -4.595 RESID 33 (K): HA 4.213 4.213 4.377 -0.164 RESID 33 (K): H 8.183 8.183 8.003 0.180 RESID 34 (G): N 107.428 107.428 109.539 -2.111 RESID 34 (G): H 6.624 6.624 7.768 -1.144 RESID 35 (P): HA 0.636 0.636 3.606 -2.970 RESID 36 (G): N 109.389 109.389 107.908 1.481 RESID 36 (G): H 3.873 3.873 7.500 -3.627 RESID 37 (K): N 116.850 116.850 120.538 -3.688 RESID 37 (K): HA 4.159 4.159 4.493 -0.334 RESID 37 (K): H 7.981 7.981 8.329 -0.348 RESID 38 (I): N 128.778 128.778 122.323 6.455 RESID 38 (I): HA 3.724 3.724 4.352 -0.628 RESID 38 (I): H 10.493 10.493 8.497 1.996 RESID 39 (E): N 130.536 130.536 129.275 1.261 RESID 39 (E): HA 4.018 4.018 4.264 -0.246 RESID 39 (E): H 8.595 8.595 9.035 -0.440 RESID 40 (G): N 113.068 113.068 113.629 -0.561 RESID 40 (G): H 9.115 9.115 8.249 0.866 RESID 41 (F): N 121.942 121.942 121.776 0.166 RESID 41 (F): HA 4.300 4.300 4.282 0.018 RESID 41 (F): H 8.010 8.010 7.801 0.209 RESID 42 (G): N 114.942 114.942 109.814 5.128 RESID 42 (G): H 5.768 5.768 6.593 -0.825 RESID 43 (K): N 122.844 122.844 119.407 3.437 RESID 43 (K): HA 2.302 2.302 3.037 -0.735 RESID 43 (K): H 8.884 8.884 8.426 0.458 RESID 44 (E): N 115.043 115.043 119.489 -4.446 RESID 44 (E): HA 3.044 3.044 3.823 -0.779 RESID 44 (E): H 7.923 7.923 8.051 -0.128 RESID 45 (M): N 118.080 118.080 118.088 -0.008 RESID 45 (M): HA 3.848 3.848 4.184 -0.336 RESID 45 (M): H 7.559 7.559 7.999 -0.440 RESID 46 (A): N 122.871 122.871 120.443 2.428 RESID 46 (A): HA 3.960 3.960 3.665 0.295 RESID 46 (A): H 7.907 7.907 7.310 0.597 RESID 47 (H): N 113.174 113.174 115.298 -2.124 RESID 47 (H): HA 2.717 2.717 4.489 -1.772 RESID 47 (H): H 6.721 6.721 8.358 -1.637 RESID 48 (G): N 109.910 109.910 108.137 1.773 RESID 48 (G): H 6.697 6.697 7.875 -1.178 RESID 49 (K): N 125.155 125.155 121.121 4.034 RESID 49 (K): HA 3.718 3.718 4.236 -0.518 RESID 49 (K): H 8.725 8.725 8.379 0.346 RESID 50 (G): N 105.682 105.682 107.182 -1.500 RESID 50 (G): H 8.455 8.455 7.925 0.530 RESID 51 (C): N 110.903 110.903 117.712 -6.809 RESID 51 (C): HA 5.593 5.593 4.241 1.352 RESID 51 (C): H 6.640 6.640 7.582 -0.942 RESID 52 (K): N 120.482 120.482 120.501 -0.019 RESID 52 (K): HA 2.508 2.508 4.148 -1.640 RESID 52 (K): H 7.906 7.906 7.557 0.349 RESID 53 (G): N 102.630 102.630 108.093 -5.463 RESID 53 (G): H 8.549 8.549 8.063 0.486 RESID 54 (C): N 120.890 120.890 119.131 1.759 RESID 54 (C): HA 4.399 4.399 4.722 -0.323 RESID 54 (C): H 6.584 6.584 8.018 -1.434 RESID 55 (H): N 117.794 117.794 119.606 -1.812 RESID 55 (H): HA 3.710 3.710 4.815 -1.105 RESID 55 (H): H 5.404 5.404 7.558 -2.154 RESID 56 (E): N 116.823 116.823 120.481 -3.658 RESID 56 (E): HA 3.629 3.629 4.032 -0.403 RESID 56 (E): H 7.969 7.969 8.436 -0.467 RESID 57 (E): N 120.523 120.523 117.768 2.755 RESID 57 (E): HA 4.021 4.021 4.045 -0.024 RESID 57 (E): H 7.485 7.485 7.839 -0.354 RESID 58 (M): N 115.336 115.336 114.099 1.237 RESID 58 (M): HA 4.352 4.352 4.566 -0.214 RESID 58 (M): H 8.866 8.866 7.552 1.314 RESID 59 (K): N 114.369 114.369 117.112 -2.743 RESID 59 (K): HA 3.713 3.713 4.024 -0.311 RESID 59 (K): H 7.691 7.691 8.185 -0.494 RESID 60 (K): N 118.488 118.488 119.406 -0.918 RESID 60 (K): HA 4.279 4.279 4.539 -0.260 RESID 60 (K): H 7.566 7.566 7.791 -0.225 RESID 61 (G): N 103.494 103.494 109.982 -6.488 RESID 61 (G): H 7.514 7.514 8.042 -0.528 RESID 62 (P): HA 3.927 3.927 4.465 -0.538 RESID 63 (T): N 109.032 109.032 115.182 -6.150 RESID 63 (T): HA 4.403 4.403 4.432 -0.029 RESID 63 (T): H 8.271 8.271 8.062 0.209 RESID 64 (K): N 124.136 124.136 120.389 3.747 RESID 64 (K): HA 5.116 5.116 4.601 0.515 RESID 64 (K): H 8.437 8.437 7.725 0.712 RESID 65 (C): N 118.006 118.006 117.419 0.587 RESID 65 (C): HA 4.769 4.769 4.630 0.139 RESID 65 (C): H 8.731 8.731 8.748 -0.017 RESID 66 (G): N 101.862 101.862 107.823 -5.961 RESID 66 (G): H 8.809 8.809 8.387 0.422 RESID 67 (E): N 116.476 116.476 120.342 -3.866 RESID 67 (E): HA 4.161 4.161 4.481 -0.320 RESID 67 (E): H 7.694 7.694 7.679 0.015 RESID 68 (C): N 114.694 114.694 117.033 -2.339 RESID 68 (C): HA 4.703 4.703 4.366 0.337 RESID 68 (C): H 6.422 6.422 7.489 -1.067 RESID 69 (H): N 117.752 117.752 119.452 -1.700 RESID 69 (H): HA 2.740 2.740 4.863 -2.123 RESID 69 (H): H 6.901 6.901 7.858 -0.957 RESID 70 (K): N 123.740 123.740 122.874 0.866 RESID 70 (K): HA 4.240 4.240 4.397 -0.157 RESID 70 (K): H 7.214 7.214 7.651 -0.437 N HA C CA CB H RESID 3 (D): -2.417 0.070 ----- ----- ----- -0.701 RESID 4 (I): 3.857 -0.348 ----- ----- ----- 0.082 RESID 5 (V): 2.584 ----- ----- ----- ----- 0.164 RESID 6 (F): 3.605 0.401 ----- ----- ----- 1.199 RESID 7 (K): 0.155 0.087 ----- ----- ----- 0.091 RESID 8 (A): -2.680 0.185 ----- ----- ----- -0.005 RESID 9 (K): 4.065 -0.308 ----- ----- ----- 1.597 RESID 10 (N): -2.658 -0.603 ----- ----- ----- 0.755 RESID 11 (G): 2.919 ----- ----- ----- ----- -0.460 RESID 12 (D): 6.186 -0.301 ----- ----- ----- -0.408 RESID 13 (V): -2.986 -0.239 ----- ----- ----- 0.624 RESID 14 (K): 0.487 -0.123 ----- ----- ----- 0.397 RESID 15 (F): 3.426 0.577 ----- ----- ----- 1.042 RESID 16 (P): ----- 0.009 ----- ----- ----- ----- RESID 17 (H): 6.758 -3.018 ----- ----- ----- -1.737 RESID 18 (K): -1.518 -1.453 ----- ----- ----- -0.943 RESID 19 (A): 1.259 -0.727 ----- ----- ----- -1.177 RESID 20 (H): 0.230 -1.932 ----- ----- ----- -1.882 RESID 21 (Q): 0.869 -0.151 ----- ----- ----- -0.907 RESID 22 (K): -2.441 -0.328 ----- ----- ----- -1.161 RESID 23 (A): -1.479 -0.115 ----- ----- ----- -0.665 RESID 24 (V): 1.234 0.159 ----- ----- ----- 0.830 RESID 25 (P): ----- 0.300 ----- ----- ----- ----- RESID 26 (D): -3.107 0.578 ----- ----- ----- -0.644 RESID 27 (C): -1.162 0.486 ----- ----- ----- -0.169 RESID 28 (K): -6.842 -0.788 ----- ----- ----- -0.156 RESID 29 (K): 2.214 -0.120 ----- ----- ----- -0.102 RESID 30 (C): -2.508 0.035 ----- ----- ----- -2.098 RESID 31 (H): -2.075 -1.881 ----- ----- ----- -1.434 RESID 32 (E): 3.518 -0.483 ----- ----- ----- -0.290 RESID 33 (K): -4.595 -0.164 ----- ----- ----- 0.180 RESID 34 (G): -2.111 ----- ----- ----- ----- -1.144 RESID 35 (P): ----- -2.970 ----- ----- ----- ----- RESID 36 (G): 1.481 ----- ----- ----- ----- -3.627 RESID 37 (K): -3.688 -0.334 ----- ----- ----- -0.348 RESID 38 (I): 6.455 -0.628 ----- ----- ----- 1.996 RESID 39 (E): 1.261 -0.246 ----- ----- ----- -0.440 RESID 40 (G): -0.561 ----- ----- ----- ----- 0.866 RESID 41 (F): 0.166 0.018 ----- ----- ----- 0.209 RESID 42 (G): 5.128 ----- ----- ----- ----- -0.825 RESID 43 (K): 3.437 -0.735 ----- ----- ----- 0.458 RESID 44 (E): -4.446 -0.779 ----- ----- ----- -0.128 RESID 45 (M): -0.008 -0.336 ----- ----- ----- -0.440 RESID 46 (A): 2.428 0.295 ----- ----- ----- 0.597 RESID 47 (H): -2.124 -1.772 ----- ----- ----- -1.637 RESID 48 (G): 1.773 ----- ----- ----- ----- -1.178 RESID 49 (K): 4.034 -0.518 ----- ----- ----- 0.346 RESID 50 (G): -1.500 ----- ----- ----- ----- 0.530 RESID 51 (C): -6.809 1.352 ----- ----- ----- -0.942 RESID 52 (K): -0.019 -1.640 ----- ----- ----- 0.349 RESID 53 (G): -5.463 ----- ----- ----- ----- 0.486 RESID 54 (C): 1.759 -0.323 ----- ----- ----- -1.434 RESID 55 (H): -1.812 -1.105 ----- ----- ----- -2.154 RESID 56 (E): -3.658 -0.403 ----- ----- ----- -0.467 RESID 57 (E): 2.755 -0.024 ----- ----- ----- -0.354 RESID 58 (M): 1.237 -0.214 ----- ----- ----- 1.314 RESID 59 (K): -2.743 -0.311 ----- ----- ----- -0.494 RESID 60 (K): -0.918 -0.260 ----- ----- ----- -0.225 RESID 61 (G): -6.488 ----- ----- ----- ----- -0.528 RESID 62 (P): ----- -0.538 ----- ----- ----- ----- RESID 63 (T): -6.150 -0.029 ----- ----- ----- 0.209 RESID 64 (K): 3.747 0.515 ----- ----- ----- 0.712 RESID 65 (C): 0.587 0.139 ----- ----- ----- -0.017 RESID 66 (G): -5.961 ----- ----- ----- ----- 0.422 RESID 67 (E): -3.866 -0.320 ----- ----- ----- 0.015 RESID 68 (C): -2.339 0.337 ----- ----- ----- -1.067 RESID 69 (H): -1.700 -2.123 ----- ----- ----- -0.957 RESID 70 (K): 0.866 -0.157 ----- ----- ----- -0.437 DATA CS_STAT_INFO N RMS: 3.370 ppm Count: 64 Average Difference: 0.287 +/- 3.384 ppm DATA CS_STAT_INFO HA RMS: 0.869 ppm Count: 77 Average Difference: 0.373 +/- 0.790 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.010 ppm Count: 64 Average Difference: 0.286 +/- 0.977 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.555 0.213 RESID 3 (D): N 116.646 116.646 118.496 -1.850 RESID 3 (D): HA 4.570 4.570 4.482 0.088 RESID 3 (D): H 7.252 7.252 7.940 -0.688 RESID 4 (I): N 122.597 122.597 118.786 3.811 RESID 4 (I): HA 3.774 3.774 4.148 -0.374 RESID 4 (I): H 8.202 8.202 7.958 0.244 RESID 5 (V): N 127.035 127.035 124.238 2.797 RESID 5 (V): H 8.390 8.390 8.215 0.175 RESID 6 (F): N 129.504 129.504 126.295 3.209 RESID 6 (F): HA 5.079 5.079 4.712 0.367 RESID 6 (F): H 9.545 9.545 8.280 1.265 RESID 7 (K): N 125.467 125.467 125.218 0.249 RESID 7 (K): HA 4.457 4.457 4.329 0.128 RESID 7 (K): H 8.850 8.850 8.773 0.077 RESID 8 (A): N 124.878 124.878 128.074 -3.196 RESID 8 (A): HA 4.841 4.841 4.607 0.234 RESID 8 (A): H 8.255 8.255 8.226 0.029 RESID 9 (K): N 125.448 125.448 122.077 3.371 RESID 9 (K): HA 3.973 3.973 4.267 -0.294 RESID 9 (K): H 10.288 10.288 8.685 1.603 RESID 10 (N): N 113.783 113.783 117.026 -3.243 RESID 10 (N): HA 4.253 4.253 4.812 -0.559 RESID 10 (N): H 8.773 8.773 7.991 0.782 RESID 11 (G): N 110.396 110.396 107.966 2.430 RESID 11 (G): H 6.968 6.968 7.436 -0.468 RESID 12 (D): N 129.103 129.103 123.181 5.922 RESID 12 (D): HA 4.405 4.405 4.708 -0.303 RESID 12 (D): H 7.962 7.962 8.436 -0.474 RESID 13 (V): N 121.052 121.052 126.647 -5.595 RESID 13 (V): HA 4.274 4.274 4.383 -0.109 RESID 13 (V): H 8.620 8.620 8.030 0.590 RESID 14 (K): N 129.063 129.063 127.389 1.674 RESID 14 (K): HA 4.608 4.608 4.522 0.086 RESID 14 (K): H 9.012 9.012 8.130 0.882 RESID 15 (F): N 127.819 127.819 125.523 2.296 RESID 15 (F): HA 5.681 5.681 5.133 0.548 RESID 15 (F): H 9.449 9.449 8.636 0.813 RESID 16 (P): HA 4.570 4.570 4.790 -0.220 RESID 17 (H): N 132.614 132.614 125.900 6.714 RESID 17 (H): HA 0.817 0.817 3.709 -2.892 RESID 17 (H): H 6.540 6.540 8.184 -1.644 RESID 18 (K): N 118.133 118.133 120.014 -1.881 RESID 18 (K): HA 2.576 2.576 3.852 -1.276 RESID 18 (K): H 7.325 7.325 8.384 -1.059 RESID 19 (A): N 120.621 120.621 121.323 -0.702 RESID 19 (A): HA 3.396 3.396 4.053 -0.657 RESID 19 (A): H 7.014 7.014 8.299 -1.285 RESID 20 (H): N 116.674 116.674 116.890 -0.216 RESID 20 (H): HA 2.492 2.492 4.369 -1.877 RESID 20 (H): H 6.376 6.376 8.073 -1.697 RESID 21 (Q): N 117.448 117.448 116.598 0.850 RESID 21 (Q): HA 4.064 4.064 4.101 -0.037 RESID 21 (Q): H 6.796 6.796 8.180 -1.384 RESID 22 (K): N 115.279 115.279 117.315 -2.036 RESID 22 (K): HA 4.016 4.016 4.306 -0.290 RESID 22 (K): H 6.578 6.578 7.607 -1.029 RESID 23 (A): N 120.362 120.362 121.879 -1.517 RESID 23 (A): HA 4.194 4.194 4.341 -0.147 RESID 23 (A): H 6.963 6.963 7.443 -0.480 RESID 24 (V): N 120.608 120.608 119.643 0.965 RESID 24 (V): HA 4.597 4.597 4.517 0.080 RESID 24 (V): H 8.369 8.369 8.291 0.078 RESID 25 (P): HA 4.774 4.774 4.551 0.223 RESID 26 (D): N 117.853 117.853 121.171 -3.318 RESID 26 (D): HA 5.078 5.078 4.475 0.603 RESID 26 (D): H 7.828 7.828 8.531 -0.703 RESID 27 (C): N 123.776 123.776 124.060 -0.284 RESID 27 (C): HA 4.964 4.964 4.532 0.432 RESID 27 (C): H 8.544 8.544 8.716 -0.172 RESID 28 (K): N 114.260 114.260 121.807 -7.547 RESID 28 (K): HA 3.497 3.497 4.235 -0.738 RESID 28 (K): H 8.062 8.062 8.160 -0.098 RESID 29 (K): N 118.718 118.718 116.780 1.938 RESID 29 (K): HA 4.033 4.033 4.159 -0.126 RESID 29 (K): H 7.751 7.751 8.276 -0.525 RESID 30 (C): N 111.794 111.794 113.098 -1.304 RESID 30 (C): HA 4.640 4.640 4.491 0.149 RESID 30 (C): H 6.273 6.273 8.382 -2.109 RESID 31 (H): N 118.519 118.519 120.904 -2.385 RESID 31 (H): HA 3.065 3.065 4.916 -1.851 RESID 31 (H): H 7.120 7.120 8.618 -1.498 RESID 32 (E): N 125.364 125.364 121.058 4.306 RESID 32 (E): HA 3.696 3.696 4.107 -0.411 RESID 32 (E): H 7.986 7.986 7.951 0.035 RESID 33 (K): N 115.015 115.015 118.171 -3.156 RESID 33 (K): HA 4.213 4.213 4.396 -0.183 RESID 33 (K): H 8.183 8.183 7.855 0.328 RESID 34 (G): N 107.428 107.428 109.508 -2.080 RESID 34 (G): H 6.624 6.624 7.726 -1.102 RESID 35 (P): HA 0.636 0.636 3.558 -2.922 RESID 36 (G): N 109.389 109.389 106.559 2.830 RESID 36 (G): H 3.873 3.873 7.503 -3.630 RESID 37 (K): N 116.850 116.850 119.655 -2.805 RESID 37 (K): HA 4.159 4.159 4.349 -0.190 RESID 37 (K): H 7.981 7.981 8.341 -0.359 RESID 38 (I): N 128.778 128.778 122.487 6.291 RESID 38 (I): HA 3.724 3.724 4.363 -0.639 RESID 38 (I): H 10.493 10.493 8.558 1.935 RESID 39 (E): N 130.536 130.536 126.114 4.422 RESID 39 (E): HA 4.018 4.018 4.117 -0.099 RESID 39 (E): H 8.595 8.595 9.008 -0.413 RESID 40 (G): N 113.068 113.068 113.041 0.027 RESID 40 (G): H 9.115 9.115 8.485 0.630 RESID 41 (F): N 121.942 121.942 121.849 0.093 RESID 41 (F): HA 4.300 4.300 4.240 0.060 RESID 41 (F): H 8.010 8.010 8.219 -0.209 RESID 42 (G): N 114.942 114.942 107.447 7.495 RESID 42 (G): H 5.768 5.768 6.054 -0.286 RESID 43 (K): N 122.844 122.844 118.383 4.461 RESID 43 (K): HA 2.302 2.302 2.872 -0.570 RESID 43 (K): H 8.884 8.884 8.281 0.603 RESID 44 (E): N 115.043 115.043 119.446 -4.403 RESID 44 (E): HA 3.044 3.044 3.801 -0.757 RESID 44 (E): H 7.923 7.923 8.004 -0.081 RESID 45 (M): N 118.080 118.080 118.521 -0.441 RESID 45 (M): HA 3.848 3.848 4.187 -0.339 RESID 45 (M): H 7.559 7.559 7.533 0.026 RESID 46 (A): N 122.871 122.871 120.186 2.685 RESID 46 (A): HA 3.960 3.960 3.744 0.216 RESID 46 (A): H 7.907 7.907 7.605 0.302 RESID 47 (H): N 113.174 113.174 115.941 -2.767 RESID 47 (H): HA 2.717 2.717 4.469 -1.752 RESID 47 (H): H 6.721 6.721 7.980 -1.259 RESID 48 (G): N 109.910 109.910 107.821 2.089 RESID 48 (G): H 6.697 6.697 8.142 -1.445 RESID 49 (K): N 125.155 125.155 121.945 3.210 RESID 49 (K): HA 3.718 3.718 4.207 -0.489 RESID 49 (K): H 8.725 8.725 8.307 0.418 RESID 50 (G): N 105.682 105.682 107.667 -1.985 RESID 50 (G): H 8.455 8.455 8.188 0.267 RESID 51 (C): N 110.903 110.903 117.465 -6.562 RESID 51 (C): HA 5.593 5.593 4.300 1.293 RESID 51 (C): H 6.640 6.640 7.519 -0.879 RESID 52 (K): N 120.482 120.482 120.740 -0.258 RESID 52 (K): HA 2.508 2.508 4.150 -1.642 RESID 52 (K): H 7.906 7.906 7.545 0.361 RESID 53 (G): N 102.630 102.630 107.687 -5.057 RESID 53 (G): H 8.549 8.549 7.972 0.577 RESID 54 (C): N 120.890 120.890 118.679 2.211 RESID 54 (C): HA 4.399 4.399 4.532 -0.133 RESID 54 (C): H 6.584 6.584 7.881 -1.297 RESID 55 (H): N 117.794 117.794 119.673 -1.879 RESID 55 (H): HA 3.710 3.710 4.842 -1.132 RESID 55 (H): H 5.404 5.404 7.707 -2.303 RESID 56 (E): N 116.823 116.823 120.464 -3.641 RESID 56 (E): HA 3.629 3.629 4.027 -0.398 RESID 56 (E): H 7.969 7.969 8.545 -0.576 RESID 57 (E): N 120.523 120.523 117.781 2.742 RESID 57 (E): HA 4.021 4.021 4.055 -0.034 RESID 57 (E): H 7.485 7.485 7.860 -0.375 RESID 58 (M): N 115.336 115.336 114.395 0.941 RESID 58 (M): HA 4.352 4.352 4.561 -0.209 RESID 58 (M): H 8.866 8.866 7.603 1.263 RESID 59 (K): N 114.369 114.369 116.881 -2.512 RESID 59 (K): HA 3.713 3.713 4.050 -0.337 RESID 59 (K): H 7.691 7.691 8.162 -0.471 RESID 60 (K): N 118.488 118.488 119.306 -0.818 RESID 60 (K): HA 4.279 4.279 4.548 -0.269 RESID 60 (K): H 7.566 7.566 7.795 -0.229 RESID 61 (G): N 103.494 103.494 111.018 -7.524 RESID 61 (G): H 7.514 7.514 8.371 -0.857 RESID 62 (P): HA 3.927 3.927 4.679 -0.752 RESID 63 (T): N 109.032 109.032 114.986 -5.954 RESID 63 (T): HA 4.403 4.403 4.380 0.023 RESID 63 (T): H 8.271 8.271 8.142 0.129 RESID 64 (K): N 124.136 124.136 122.085 2.051 RESID 64 (K): HA 5.116 5.116 4.668 0.448 RESID 64 (K): H 8.437 8.437 7.649 0.788 RESID 65 (C): N 118.006 118.006 117.146 0.860 RESID 65 (C): HA 4.769 4.769 4.585 0.184 RESID 65 (C): H 8.731 8.731 8.625 0.106 RESID 66 (G): N 101.862 101.862 107.901 -6.039 RESID 66 (G): H 8.809 8.809 8.490 0.319 RESID 67 (E): N 116.476 116.476 119.965 -3.489 RESID 67 (E): HA 4.161 4.161 4.391 -0.230 RESID 67 (E): H 7.694 7.694 7.660 0.034 RESID 68 (C): N 114.694 114.694 116.817 -2.123 RESID 68 (C): HA 4.703 4.703 4.455 0.248 RESID 68 (C): H 6.422 6.422 7.483 -1.061 RESID 69 (H): N 117.752 117.752 119.805 -2.053 RESID 69 (H): HA 2.740 2.740 4.905 -2.165 RESID 69 (H): H 6.901 6.901 7.905 -1.004 RESID 70 (K): N 123.740 123.740 122.048 1.692 RESID 70 (K): HA 4.240 4.240 4.430 -0.190 RESID 70 (K): H 7.214 7.214 7.839 -0.625 N HA C CA CB H RESID 3 (D): -1.850 0.088 ----- ----- ----- -0.688 RESID 4 (I): 3.811 -0.374 ----- ----- ----- 0.244 RESID 5 (V): 2.797 ----- ----- ----- ----- 0.175 RESID 6 (F): 3.209 0.367 ----- ----- ----- 1.265 RESID 7 (K): 0.249 0.128 ----- ----- ----- 0.077 RESID 8 (A): -3.196 0.234 ----- ----- ----- 0.029 RESID 9 (K): 3.371 -0.294 ----- ----- ----- 1.603 RESID 10 (N): -3.243 -0.559 ----- ----- ----- 0.782 RESID 11 (G): 2.430 ----- ----- ----- ----- -0.468 RESID 12 (D): 5.922 -0.303 ----- ----- ----- -0.474 RESID 13 (V): -5.595 -0.109 ----- ----- ----- 0.590 RESID 14 (K): 1.674 0.086 ----- ----- ----- 0.882 RESID 15 (F): 2.296 0.548 ----- ----- ----- 0.813 RESID 16 (P): ----- -0.220 ----- ----- ----- ----- RESID 17 (H): 6.714 -2.892 ----- ----- ----- -1.644 RESID 18 (K): -1.881 -1.276 ----- ----- ----- -1.059 RESID 19 (A): -0.702 -0.657 ----- ----- ----- -1.285 RESID 20 (H): -0.216 -1.877 ----- ----- ----- -1.697 RESID 21 (Q): 0.850 -0.037 ----- ----- ----- -1.384 RESID 22 (K): -2.036 -0.290 ----- ----- ----- -1.029 RESID 23 (A): -1.517 -0.147 ----- ----- ----- -0.480 RESID 24 (V): 0.965 0.080 ----- ----- ----- 0.078 RESID 25 (P): ----- 0.223 ----- ----- ----- ----- RESID 26 (D): -3.318 0.603 ----- ----- ----- -0.703 RESID 27 (C): -0.284 0.432 ----- ----- ----- -0.172 RESID 28 (K): -7.547 -0.738 ----- ----- ----- -0.098 RESID 29 (K): 1.938 -0.126 ----- ----- ----- -0.525 RESID 30 (C): -1.304 0.149 ----- ----- ----- -2.109 RESID 31 (H): -2.385 -1.851 ----- ----- ----- -1.498 RESID 32 (E): 4.306 -0.411 ----- ----- ----- 0.035 RESID 33 (K): -3.156 -0.183 ----- ----- ----- 0.328 RESID 34 (G): -2.080 ----- ----- ----- ----- -1.102 RESID 35 (P): ----- -2.922 ----- ----- ----- ----- RESID 36 (G): 2.830 ----- ----- ----- ----- -3.630 RESID 37 (K): -2.805 -0.190 ----- ----- ----- -0.359 RESID 38 (I): 6.291 -0.639 ----- ----- ----- 1.935 RESID 39 (E): 4.422 -0.099 ----- ----- ----- -0.413 RESID 40 (G): 0.027 ----- ----- ----- ----- 0.630 RESID 41 (F): 0.093 0.060 ----- ----- ----- -0.209 RESID 42 (G): 7.495 ----- ----- ----- ----- -0.286 RESID 43 (K): 4.461 -0.570 ----- ----- ----- 0.603 RESID 44 (E): -4.403 -0.757 ----- ----- ----- -0.081 RESID 45 (M): -0.441 -0.339 ----- ----- ----- 0.026 RESID 46 (A): 2.685 0.216 ----- ----- ----- 0.302 RESID 47 (H): -2.767 -1.752 ----- ----- ----- -1.259 RESID 48 (G): 2.089 ----- ----- ----- ----- -1.445 RESID 49 (K): 3.210 -0.489 ----- ----- ----- 0.418 RESID 50 (G): -1.985 ----- ----- ----- ----- 0.267 RESID 51 (C): -6.562 1.293 ----- ----- ----- -0.879 RESID 52 (K): -0.258 -1.642 ----- ----- ----- 0.361 RESID 53 (G): -5.057 ----- ----- ----- ----- 0.577 RESID 54 (C): 2.211 -0.133 ----- ----- ----- -1.297 RESID 55 (H): -1.879 -1.132 ----- ----- ----- -2.303 RESID 56 (E): -3.641 -0.398 ----- ----- ----- -0.576 RESID 57 (E): 2.742 -0.034 ----- ----- ----- -0.375 RESID 58 (M): 0.941 -0.209 ----- ----- ----- 1.263 RESID 59 (K): -2.512 -0.337 ----- ----- ----- -0.471 RESID 60 (K): -0.818 -0.269 ----- ----- ----- -0.229 RESID 61 (G): -7.524 ----- ----- ----- ----- -0.857 RESID 62 (P): ----- -0.752 ----- ----- ----- ----- RESID 63 (T): -5.954 0.023 ----- ----- ----- 0.129 RESID 64 (K): 2.051 0.448 ----- ----- ----- 0.788 RESID 65 (C): 0.860 0.184 ----- ----- ----- 0.106 RESID 66 (G): -6.039 ----- ----- ----- ----- 0.319 RESID 67 (E): -3.489 -0.230 ----- ----- ----- 0.034 RESID 68 (C): -2.123 0.248 ----- ----- ----- -1.061 RESID 69 (H): -2.053 -2.165 ----- ----- ----- -1.004 RESID 70 (K): 1.692 -0.190 ----- ----- ----- -0.625 DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 64 Average Difference: 0.250 +/- 3.521 ppm DATA CS_STAT_INFO HA RMS: 0.851 ppm Count: 77 Average Difference: 0.357 +/- 0.778 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.005 ppm Count: 64 Average Difference: 0.299 +/- 0.967 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.488 0.280 RESID 3 (D): N 116.646 116.646 118.528 -1.882 RESID 3 (D): HA 4.570 4.570 4.485 0.085 RESID 3 (D): H 7.252 7.252 7.900 -0.648 RESID 4 (I): N 122.597 122.597 118.814 3.783 RESID 4 (I): HA 3.774 3.774 4.158 -0.384 RESID 4 (I): H 8.202 8.202 7.791 0.411 RESID 5 (V): N 127.035 127.035 123.721 3.314 RESID 5 (V): H 8.390 8.390 8.182 0.208 RESID 6 (F): N 129.504 129.504 125.921 3.583 RESID 6 (F): HA 5.079 5.079 4.675 0.404 RESID 6 (F): H 9.545 9.545 8.624 0.921 RESID 7 (K): N 125.467 125.467 124.928 0.539 RESID 7 (K): HA 4.457 4.457 4.309 0.148 RESID 7 (K): H 8.850 8.850 8.768 0.082 RESID 8 (A): N 124.878 124.878 128.393 -3.515 RESID 8 (A): HA 4.841 4.841 4.636 0.205 RESID 8 (A): H 8.255 8.255 8.200 0.055 RESID 9 (K): N 125.448 125.448 121.725 3.723 RESID 9 (K): HA 3.973 3.973 4.296 -0.323 RESID 9 (K): H 10.288 10.288 8.736 1.552 RESID 10 (N): N 113.783 113.783 116.518 -2.735 RESID 10 (N): HA 4.253 4.253 4.842 -0.589 RESID 10 (N): H 8.773 8.773 8.017 0.756 RESID 11 (G): N 110.396 110.396 107.669 2.727 RESID 11 (G): H 6.968 6.968 7.455 -0.487 RESID 12 (D): N 129.103 129.103 122.499 6.604 RESID 12 (D): HA 4.405 4.405 4.693 -0.288 RESID 12 (D): H 7.962 7.962 8.385 -0.423 RESID 13 (V): N 121.052 121.052 124.526 -3.474 RESID 13 (V): HA 4.274 4.274 4.572 -0.298 RESID 13 (V): H 8.620 8.620 7.931 0.689 RESID 14 (K): N 129.063 129.063 124.982 4.081 RESID 14 (K): HA 4.608 4.608 4.371 0.237 RESID 14 (K): H 9.012 9.012 8.044 0.968 RESID 15 (F): N 127.819 127.819 125.019 2.800 RESID 15 (F): HA 5.681 5.681 5.085 0.596 RESID 15 (F): H 9.449 9.449 8.631 0.818 RESID 16 (P): HA 4.570 4.570 4.739 -0.169 RESID 17 (H): N 132.614 132.614 126.783 5.831 RESID 17 (H): HA 0.817 0.817 3.869 -3.052 RESID 17 (H): H 6.540 6.540 8.505 -1.965 RESID 18 (K): N 118.133 118.133 120.107 -1.974 RESID 18 (K): HA 2.576 2.576 3.986 -1.410 RESID 18 (K): H 7.325 7.325 8.215 -0.890 RESID 19 (A): N 120.621 120.621 119.010 1.611 RESID 19 (A): HA 3.396 3.396 4.001 -0.605 RESID 19 (A): H 7.014 7.014 8.231 -1.217 RESID 20 (H): N 116.674 116.674 117.761 -1.087 RESID 20 (H): HA 2.492 2.492 4.230 -1.738 RESID 20 (H): H 6.376 6.376 7.774 -1.398 RESID 21 (Q): N 117.448 117.448 116.042 1.406 RESID 21 (Q): HA 4.064 4.064 4.100 -0.036 RESID 21 (Q): H 6.796 6.796 8.029 -1.233 RESID 22 (K): N 115.279 115.279 115.973 -0.694 RESID 22 (K): HA 4.016 4.016 4.370 -0.354 RESID 22 (K): H 6.578 6.578 7.974 -1.396 RESID 23 (A): N 120.362 120.362 122.263 -1.901 RESID 23 (A): HA 4.194 4.194 4.370 -0.176 RESID 23 (A): H 6.963 6.963 7.279 -0.316 RESID 24 (V): N 120.608 120.608 119.497 1.111 RESID 24 (V): HA 4.597 4.597 4.522 0.075 RESID 24 (V): H 8.369 8.369 8.180 0.190 RESID 25 (P): HA 4.774 4.774 4.505 0.269 RESID 26 (D): N 117.853 117.853 121.023 -3.170 RESID 26 (D): HA 5.078 5.078 4.505 0.573 RESID 26 (D): H 7.828 7.828 8.460 -0.632 RESID 27 (C): N 123.776 123.776 124.757 -0.981 RESID 27 (C): HA 4.964 4.964 4.476 0.488 RESID 27 (C): H 8.544 8.544 8.738 -0.194 RESID 28 (K): N 114.260 114.260 121.065 -6.805 RESID 28 (K): HA 3.497 3.497 4.252 -0.755 RESID 28 (K): H 8.062 8.062 8.118 -0.056 RESID 29 (K): N 118.718 118.718 117.150 1.568 RESID 29 (K): HA 4.033 4.033 4.137 -0.104 RESID 29 (K): H 7.751 7.751 7.820 -0.069 RESID 30 (C): N 111.794 111.794 113.617 -1.823 RESID 30 (C): HA 4.640 4.640 4.462 0.178 RESID 30 (C): H 6.273 6.273 8.393 -2.120 RESID 31 (H): N 118.519 118.519 120.919 -2.400 RESID 31 (H): HA 3.065 3.065 4.860 -1.795 RESID 31 (H): H 7.120 7.120 8.708 -1.588 RESID 32 (E): N 125.364 125.364 123.215 2.149 RESID 32 (E): HA 3.696 3.696 4.248 -0.552 RESID 32 (E): H 7.986 7.986 8.401 -0.415 RESID 33 (K): N 115.015 115.015 119.581 -4.566 RESID 33 (K): HA 4.213 4.213 4.401 -0.188 RESID 33 (K): H 8.183 8.183 7.888 0.295 RESID 34 (G): N 107.428 107.428 109.309 -1.881 RESID 34 (G): H 6.624 6.624 7.589 -0.965 RESID 35 (P): HA 0.636 0.636 3.477 -2.841 RESID 36 (G): N 109.389 109.389 108.371 1.018 RESID 36 (G): H 3.873 3.873 7.149 -3.276 RESID 37 (K): N 116.850 116.850 121.281 -4.431 RESID 37 (K): HA 4.159 4.159 4.537 -0.378 RESID 37 (K): H 7.981 7.981 8.373 -0.392 RESID 38 (I): N 128.778 128.778 123.348 5.430 RESID 38 (I): HA 3.724 3.724 4.344 -0.620 RESID 38 (I): H 10.493 10.493 8.618 1.875 RESID 39 (E): N 130.536 130.536 126.630 3.906 RESID 39 (E): HA 4.018 4.018 4.234 -0.216 RESID 39 (E): H 8.595 8.595 8.987 -0.392 RESID 40 (G): N 113.068 113.068 112.542 0.526 RESID 40 (G): H 9.115 9.115 8.168 0.947 RESID 41 (F): N 121.942 121.942 121.815 0.127 RESID 41 (F): HA 4.300 4.300 4.322 -0.022 RESID 41 (F): H 8.010 8.010 8.010 0.000 RESID 42 (G): N 114.942 114.942 108.108 6.834 RESID 42 (G): H 5.768 5.768 6.208 -0.440 RESID 43 (K): N 122.844 122.844 118.398 4.446 RESID 43 (K): HA 2.302 2.302 2.892 -0.590 RESID 43 (K): H 8.884 8.884 8.267 0.617 RESID 44 (E): N 115.043 115.043 119.662 -4.619 RESID 44 (E): HA 3.044 3.044 3.821 -0.777 RESID 44 (E): H 7.923 7.923 8.003 -0.080 RESID 45 (M): N 118.080 118.080 118.250 -0.170 RESID 45 (M): HA 3.848 3.848 4.222 -0.374 RESID 45 (M): H 7.559 7.559 7.521 0.038 RESID 46 (A): N 122.871 122.871 120.321 2.550 RESID 46 (A): HA 3.960 3.960 3.811 0.149 RESID 46 (A): H 7.907 7.907 7.679 0.228 RESID 47 (H): N 113.174 113.174 115.898 -2.724 RESID 47 (H): HA 2.717 2.717 4.502 -1.785 RESID 47 (H): H 6.721 6.721 7.987 -1.266 RESID 48 (G): N 109.910 109.910 108.033 1.877 RESID 48 (G): H 6.697 6.697 8.079 -1.382 RESID 49 (K): N 125.155 125.155 120.997 4.158 RESID 49 (K): HA 3.718 3.718 4.181 -0.463 RESID 49 (K): H 8.725 8.725 8.399 0.326 RESID 50 (G): N 105.682 105.682 107.545 -1.863 RESID 50 (G): H 8.455 8.455 8.163 0.292 RESID 51 (C): N 110.903 110.903 117.328 -6.425 RESID 51 (C): HA 5.593 5.593 4.324 1.269 RESID 51 (C): H 6.640 6.640 7.540 -0.900 RESID 52 (K): N 120.482 120.482 120.337 0.145 RESID 52 (K): HA 2.508 2.508 4.218 -1.710 RESID 52 (K): H 7.906 7.906 7.649 0.257 RESID 53 (G): N 102.630 102.630 108.113 -5.483 RESID 53 (G): H 8.549 8.549 8.019 0.530 RESID 54 (C): N 120.890 120.890 119.067 1.823 RESID 54 (C): HA 4.399 4.399 4.719 -0.320 RESID 54 (C): H 6.584 6.584 8.109 -1.525 RESID 55 (H): N 117.794 117.794 119.562 -1.768 RESID 55 (H): HA 3.710 3.710 4.829 -1.119 RESID 55 (H): H 5.404 5.404 7.633 -2.229 RESID 56 (E): N 116.823 116.823 120.353 -3.530 RESID 56 (E): HA 3.629 3.629 3.967 -0.338 RESID 56 (E): H 7.969 7.969 8.646 -0.677 RESID 57 (E): N 120.523 120.523 118.148 2.375 RESID 57 (E): HA 4.021 4.021 4.115 -0.094 RESID 57 (E): H 7.485 7.485 7.861 -0.376 RESID 58 (M): N 115.336 115.336 115.297 0.039 RESID 58 (M): HA 4.352 4.352 4.575 -0.223 RESID 58 (M): H 8.866 8.866 7.743 1.123 RESID 59 (K): N 114.369 114.369 117.789 -3.420 RESID 59 (K): HA 3.713 3.713 3.995 -0.282 RESID 59 (K): H 7.691 7.691 7.887 -0.196 RESID 60 (K): N 118.488 118.488 119.305 -0.817 RESID 60 (K): HA 4.279 4.279 4.478 -0.199 RESID 60 (K): H 7.566 7.566 7.650 -0.084 RESID 61 (G): N 103.494 103.494 110.637 -7.143 RESID 61 (G): H 7.514 7.514 8.317 -0.803 RESID 62 (P): HA 3.927 3.927 4.570 -0.643 RESID 63 (T): N 109.032 109.032 115.366 -6.334 RESID 63 (T): HA 4.403 4.403 4.493 -0.090 RESID 63 (T): H 8.271 8.271 8.143 0.128 RESID 64 (K): N 124.136 124.136 122.335 1.801 RESID 64 (K): HA 5.116 5.116 4.705 0.411 RESID 64 (K): H 8.437 8.437 7.950 0.487 RESID 65 (C): N 118.006 118.006 116.990 1.016 RESID 65 (C): HA 4.769 4.769 4.660 0.109 RESID 65 (C): H 8.731 8.731 8.716 0.015 RESID 66 (G): N 101.862 101.862 107.382 -5.520 RESID 66 (G): H 8.809 8.809 8.266 0.543 RESID 67 (E): N 116.476 116.476 119.104 -2.628 RESID 67 (E): HA 4.161 4.161 4.539 -0.378 RESID 67 (E): H 7.694 7.694 7.571 0.123 RESID 68 (C): N 114.694 114.694 117.537 -2.843 RESID 68 (C): HA 4.703 4.703 4.424 0.279 RESID 68 (C): H 6.422 6.422 7.520 -1.098 RESID 69 (H): N 117.752 117.752 118.941 -1.189 RESID 69 (H): HA 2.740 2.740 4.961 -2.221 RESID 69 (H): H 6.901 6.901 7.911 -1.010 RESID 70 (K): N 123.740 123.740 121.914 1.826 RESID 70 (K): HA 4.240 4.240 4.479 -0.239 RESID 70 (K): H 7.214 7.214 7.809 -0.595 N HA C CA CB H RESID 3 (D): -1.882 0.085 ----- ----- ----- -0.648 RESID 4 (I): 3.783 -0.384 ----- ----- ----- 0.411 RESID 5 (V): 3.314 ----- ----- ----- ----- 0.208 RESID 6 (F): 3.583 0.404 ----- ----- ----- 0.921 RESID 7 (K): 0.539 0.148 ----- ----- ----- 0.082 RESID 8 (A): -3.515 0.205 ----- ----- ----- 0.055 RESID 9 (K): 3.723 -0.323 ----- ----- ----- 1.552 RESID 10 (N): -2.735 -0.589 ----- ----- ----- 0.756 RESID 11 (G): 2.727 ----- ----- ----- ----- -0.487 RESID 12 (D): 6.604 -0.288 ----- ----- ----- -0.423 RESID 13 (V): -3.474 -0.298 ----- ----- ----- 0.689 RESID 14 (K): 4.081 0.237 ----- ----- ----- 0.968 RESID 15 (F): 2.800 0.596 ----- ----- ----- 0.818 RESID 16 (P): ----- -0.169 ----- ----- ----- ----- RESID 17 (H): 5.831 -3.052 ----- ----- ----- -1.965 RESID 18 (K): -1.974 -1.410 ----- ----- ----- -0.890 RESID 19 (A): 1.611 -0.605 ----- ----- ----- -1.217 RESID 20 (H): -1.087 -1.738 ----- ----- ----- -1.398 RESID 21 (Q): 1.406 -0.036 ----- ----- ----- -1.233 RESID 22 (K): -0.694 -0.354 ----- ----- ----- -1.396 RESID 23 (A): -1.901 -0.176 ----- ----- ----- -0.316 RESID 24 (V): 1.111 0.075 ----- ----- ----- 0.190 RESID 25 (P): ----- 0.269 ----- ----- ----- ----- RESID 26 (D): -3.170 0.573 ----- ----- ----- -0.632 RESID 27 (C): -0.981 0.488 ----- ----- ----- -0.194 RESID 28 (K): -6.805 -0.755 ----- ----- ----- -0.056 RESID 29 (K): 1.568 -0.104 ----- ----- ----- -0.069 RESID 30 (C): -1.823 0.178 ----- ----- ----- -2.120 RESID 31 (H): -2.400 -1.795 ----- ----- ----- -1.588 RESID 32 (E): 2.149 -0.552 ----- ----- ----- -0.415 RESID 33 (K): -4.566 -0.188 ----- ----- ----- 0.295 RESID 34 (G): -1.881 ----- ----- ----- ----- -0.965 RESID 35 (P): ----- -2.841 ----- ----- ----- ----- RESID 36 (G): 1.018 ----- ----- ----- ----- -3.276 RESID 37 (K): -4.431 -0.378 ----- ----- ----- -0.392 RESID 38 (I): 5.430 -0.620 ----- ----- ----- 1.875 RESID 39 (E): 3.906 -0.216 ----- ----- ----- -0.392 RESID 40 (G): 0.526 ----- ----- ----- ----- 0.947 RESID 41 (F): 0.127 -0.022 ----- ----- ----- 0.000 RESID 42 (G): 6.834 ----- ----- ----- ----- -0.440 RESID 43 (K): 4.446 -0.590 ----- ----- ----- 0.617 RESID 44 (E): -4.619 -0.777 ----- ----- ----- -0.080 RESID 45 (M): -0.170 -0.374 ----- ----- ----- 0.038 RESID 46 (A): 2.550 0.149 ----- ----- ----- 0.228 RESID 47 (H): -2.724 -1.785 ----- ----- ----- -1.266 RESID 48 (G): 1.877 ----- ----- ----- ----- -1.382 RESID 49 (K): 4.158 -0.463 ----- ----- ----- 0.326 RESID 50 (G): -1.863 ----- ----- ----- ----- 0.292 RESID 51 (C): -6.425 1.269 ----- ----- ----- -0.900 RESID 52 (K): 0.145 -1.710 ----- ----- ----- 0.257 RESID 53 (G): -5.483 ----- ----- ----- ----- 0.530 RESID 54 (C): 1.823 -0.320 ----- ----- ----- -1.525 RESID 55 (H): -1.768 -1.119 ----- ----- ----- -2.229 RESID 56 (E): -3.530 -0.338 ----- ----- ----- -0.677 RESID 57 (E): 2.375 -0.094 ----- ----- ----- -0.376 RESID 58 (M): 0.039 -0.223 ----- ----- ----- 1.123 RESID 59 (K): -3.420 -0.282 ----- ----- ----- -0.196 RESID 60 (K): -0.817 -0.199 ----- ----- ----- -0.084 RESID 61 (G): -7.143 ----- ----- ----- ----- -0.803 RESID 62 (P): ----- -0.643 ----- ----- ----- ----- RESID 63 (T): -6.334 -0.090 ----- ----- ----- 0.128 RESID 64 (K): 1.801 0.411 ----- ----- ----- 0.487 RESID 65 (C): 1.016 0.109 ----- ----- ----- 0.015 RESID 66 (G): -5.520 ----- ----- ----- ----- 0.543 RESID 67 (E): -2.628 -0.378 ----- ----- ----- 0.123 RESID 68 (C): -2.843 0.279 ----- ----- ----- -1.098 RESID 69 (H): -1.189 -2.221 ----- ----- ----- -1.010 RESID 70 (K): 1.826 -0.239 ----- ----- ----- -0.595 DATA CS_STAT_INFO N RMS: 3.436 ppm Count: 64 Average Difference: 0.235 +/- 3.455 ppm DATA CS_STAT_INFO HA RMS: 0.861 ppm Count: 77 Average Difference: 0.375 +/- 0.781 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.978 ppm Count: 64 Average Difference: 0.285 +/- 0.943 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.529 0.239 RESID 3 (D): N 116.646 116.646 118.358 -1.712 RESID 3 (D): HA 4.570 4.570 4.467 0.103 RESID 3 (D): H 7.252 7.252 7.977 -0.725 RESID 4 (I): N 122.597 122.597 119.617 2.980 RESID 4 (I): HA 3.774 3.774 4.155 -0.381 RESID 4 (I): H 8.202 8.202 7.979 0.223 RESID 5 (V): N 127.035 127.035 124.746 2.289 RESID 5 (V): H 8.390 8.390 8.218 0.172 RESID 6 (F): N 129.504 129.504 125.783 3.721 RESID 6 (F): HA 5.079 5.079 4.716 0.363 RESID 6 (F): H 9.545 9.545 8.308 1.237 RESID 7 (K): N 125.467 125.467 125.575 -0.108 RESID 7 (K): HA 4.457 4.457 4.383 0.074 RESID 7 (K): H 8.850 8.850 8.770 0.080 RESID 8 (A): N 124.878 124.878 127.756 -2.878 RESID 8 (A): HA 4.841 4.841 4.660 0.181 RESID 8 (A): H 8.255 8.255 8.265 -0.010 RESID 9 (K): N 125.448 125.448 121.361 4.087 RESID 9 (K): HA 3.973 3.973 4.282 -0.309 RESID 9 (K): H 10.288 10.288 8.655 1.633 RESID 10 (N): N 113.783 113.783 116.589 -2.806 RESID 10 (N): HA 4.253 4.253 4.846 -0.593 RESID 10 (N): H 8.773 8.773 8.030 0.743 RESID 11 (G): N 110.396 110.396 107.557 2.839 RESID 11 (G): H 6.968 6.968 7.423 -0.455 RESID 12 (D): N 129.103 129.103 122.995 6.108 RESID 12 (D): HA 4.405 4.405 4.734 -0.329 RESID 12 (D): H 7.962 7.962 8.371 -0.409 RESID 13 (V): N 121.052 121.052 124.762 -3.710 RESID 13 (V): HA 4.274 4.274 4.504 -0.230 RESID 13 (V): H 8.620 8.620 8.125 0.495 RESID 14 (K): N 129.063 129.063 128.569 0.494 RESID 14 (K): HA 4.608 4.608 4.619 -0.011 RESID 14 (K): H 9.012 9.012 8.524 0.488 RESID 15 (F): N 127.819 127.819 124.574 3.245 RESID 15 (F): HA 5.681 5.681 5.084 0.597 RESID 15 (F): H 9.449 9.449 8.686 0.763 RESID 16 (P): HA 4.570 4.570 4.665 -0.095 RESID 17 (H): N 132.614 132.614 126.122 6.492 RESID 17 (H): HA 0.817 0.817 3.818 -3.001 RESID 17 (H): H 6.540 6.540 8.197 -1.657 RESID 18 (K): N 118.133 118.133 119.662 -1.529 RESID 18 (K): HA 2.576 2.576 3.974 -1.399 RESID 18 (K): H 7.325 7.325 8.345 -1.020 RESID 19 (A): N 120.621 120.621 119.926 0.695 RESID 19 (A): HA 3.396 3.396 4.150 -0.754 RESID 19 (A): H 7.014 7.014 7.910 -0.896 RESID 20 (H): N 116.674 116.674 117.801 -1.127 RESID 20 (H): HA 2.492 2.492 4.331 -1.839 RESID 20 (H): H 6.376 6.376 8.452 -2.076 RESID 21 (Q): N 117.448 117.448 117.394 0.054 RESID 21 (Q): HA 4.064 4.064 4.194 -0.130 RESID 21 (Q): H 6.796 6.796 7.908 -1.112 RESID 22 (K): N 115.279 115.279 118.038 -2.759 RESID 22 (K): HA 4.016 4.016 4.322 -0.306 RESID 22 (K): H 6.578 6.578 8.043 -1.465 RESID 23 (A): N 120.362 120.362 122.237 -1.875 RESID 23 (A): HA 4.194 4.194 4.354 -0.160 RESID 23 (A): H 6.963 6.963 7.537 -0.574 RESID 24 (V): N 120.608 120.608 119.849 0.759 RESID 24 (V): HA 4.597 4.597 4.448 0.149 RESID 24 (V): H 8.369 8.369 7.747 0.622 RESID 25 (P): HA 4.774 4.774 4.306 0.468 RESID 26 (D): N 117.853 117.853 118.257 -0.404 RESID 26 (D): HA 5.078 5.078 4.585 0.493 RESID 26 (D): H 7.828 7.828 8.078 -0.250 RESID 27 (C): N 123.776 123.776 124.968 -1.192 RESID 27 (C): HA 4.964 4.964 4.504 0.460 RESID 27 (C): H 8.544 8.544 8.723 -0.179 RESID 28 (K): N 114.260 114.260 121.209 -6.949 RESID 28 (K): HA 3.497 3.497 4.273 -0.776 RESID 28 (K): H 8.062 8.062 8.101 -0.039 RESID 29 (K): N 118.718 118.718 116.541 2.177 RESID 29 (K): HA 4.033 4.033 4.160 -0.127 RESID 29 (K): H 7.751 7.751 7.906 -0.155 RESID 30 (C): N 111.794 111.794 113.705 -1.911 RESID 30 (C): HA 4.640 4.640 4.507 0.133 RESID 30 (C): H 6.273 6.273 8.460 -2.187 RESID 31 (H): N 118.519 118.519 121.149 -2.630 RESID 31 (H): HA 3.065 3.065 4.897 -1.832 RESID 31 (H): H 7.120 7.120 8.744 -1.624 RESID 32 (E): N 125.364 125.364 122.821 2.543 RESID 32 (E): HA 3.696 3.696 4.198 -0.502 RESID 32 (E): H 7.986 7.986 8.065 -0.079 RESID 33 (K): N 115.015 115.015 118.637 -3.622 RESID 33 (K): HA 4.213 4.213 4.410 -0.197 RESID 33 (K): H 8.183 8.183 7.922 0.261 RESID 34 (G): N 107.428 107.428 109.310 -1.882 RESID 34 (G): H 6.624 6.624 7.562 -0.938 RESID 35 (P): HA 0.636 0.636 3.360 -2.724 RESID 36 (G): N 109.389 109.389 107.253 2.136 RESID 36 (G): H 3.873 3.873 7.534 -3.661 RESID 37 (K): N 116.850 116.850 120.597 -3.747 RESID 37 (K): HA 4.159 4.159 4.445 -0.286 RESID 37 (K): H 7.981 7.981 8.320 -0.339 RESID 38 (I): N 128.778 128.778 122.906 5.872 RESID 38 (I): HA 3.724 3.724 4.344 -0.620 RESID 38 (I): H 10.493 10.493 8.505 1.988 RESID 39 (E): N 130.536 130.536 128.868 1.668 RESID 39 (E): HA 4.018 4.018 4.274 -0.256 RESID 39 (E): H 8.595 8.595 9.077 -0.482 RESID 40 (G): N 113.068 113.068 112.262 0.806 RESID 40 (G): H 9.115 9.115 8.343 0.772 RESID 41 (F): N 121.942 121.942 121.952 -0.010 RESID 41 (F): HA 4.300 4.300 4.199 0.101 RESID 41 (F): H 8.010 8.010 7.879 0.131 RESID 42 (G): N 114.942 114.942 109.447 5.495 RESID 42 (G): H 5.768 5.768 6.519 -0.751 RESID 43 (K): N 122.844 122.844 119.141 3.703 RESID 43 (K): HA 2.302 2.302 2.988 -0.686 RESID 43 (K): H 8.884 8.884 8.365 0.519 RESID 44 (E): N 115.043 115.043 119.826 -4.783 RESID 44 (E): HA 3.044 3.044 3.814 -0.770 RESID 44 (E): H 7.923 7.923 7.965 -0.043 RESID 45 (M): N 118.080 118.080 118.372 -0.292 RESID 45 (M): HA 3.848 3.848 4.110 -0.262 RESID 45 (M): H 7.559 7.559 7.561 -0.002 RESID 46 (A): N 122.871 122.871 120.183 2.688 RESID 46 (A): HA 3.960 3.960 3.652 0.308 RESID 46 (A): H 7.907 7.907 7.335 0.572 RESID 47 (H): N 113.174 113.174 115.839 -2.665 RESID 47 (H): HA 2.717 2.717 4.457 -1.740 RESID 47 (H): H 6.721 6.721 8.169 -1.448 RESID 48 (G): N 109.910 109.910 107.895 2.015 RESID 48 (G): H 6.697 6.697 8.236 -1.539 RESID 49 (K): N 125.155 125.155 121.433 3.722 RESID 49 (K): HA 3.718 3.718 4.184 -0.466 RESID 49 (K): H 8.725 8.725 8.371 0.354 RESID 50 (G): N 105.682 105.682 107.912 -2.230 RESID 50 (G): H 8.455 8.455 8.034 0.421 RESID 51 (C): N 110.903 110.903 117.470 -6.567 RESID 51 (C): HA 5.593 5.593 4.261 1.332 RESID 51 (C): H 6.640 6.640 7.506 -0.867 RESID 52 (K): N 120.482 120.482 120.562 -0.080 RESID 52 (K): HA 2.508 2.508 4.158 -1.650 RESID 52 (K): H 7.906 7.906 7.534 0.372 RESID 53 (G): N 102.630 102.630 107.954 -5.324 RESID 53 (G): H 8.549 8.549 8.009 0.540 RESID 54 (C): N 120.890 120.890 118.879 2.011 RESID 54 (C): HA 4.399 4.399 4.522 -0.123 RESID 54 (C): H 6.584 6.584 8.086 -1.502 RESID 55 (H): N 117.794 117.794 119.634 -1.840 RESID 55 (H): HA 3.710 3.710 4.812 -1.102 RESID 55 (H): H 5.404 5.404 7.604 -2.200 RESID 56 (E): N 116.823 116.823 120.548 -3.725 RESID 56 (E): HA 3.629 3.629 3.905 -0.276 RESID 56 (E): H 7.969 7.969 8.496 -0.527 RESID 57 (E): N 120.523 120.523 117.632 2.891 RESID 57 (E): HA 4.021 4.021 4.081 -0.060 RESID 57 (E): H 7.485 7.485 7.716 -0.231 RESID 58 (M): N 115.336 115.336 115.296 0.040 RESID 58 (M): HA 4.352 4.352 4.535 -0.183 RESID 58 (M): H 8.866 8.866 7.648 1.218 RESID 59 (K): N 114.369 114.369 118.333 -3.964 RESID 59 (K): HA 3.713 3.713 3.998 -0.285 RESID 59 (K): H 7.691 7.691 8.147 -0.456 RESID 60 (K): N 118.488 118.488 119.546 -1.058 RESID 60 (K): HA 4.279 4.279 4.527 -0.248 RESID 60 (K): H 7.566 7.566 7.783 -0.217 RESID 61 (G): N 103.494 103.494 109.869 -6.375 RESID 61 (G): H 7.514 7.514 8.244 -0.730 RESID 62 (P): HA 3.927 3.927 4.500 -0.573 RESID 63 (T): N 109.032 109.032 114.485 -5.453 RESID 63 (T): HA 4.403 4.403 4.391 0.012 RESID 63 (T): H 8.271 8.271 8.144 0.127 RESID 64 (K): N 124.136 124.136 121.668 2.468 RESID 64 (K): HA 5.116 5.116 4.677 0.439 RESID 64 (K): H 8.437 8.437 7.518 0.919 RESID 65 (C): N 118.006 118.006 117.237 0.769 RESID 65 (C): HA 4.769 4.769 4.619 0.150 RESID 65 (C): H 8.731 8.731 8.642 0.089 RESID 66 (G): N 101.862 101.862 107.746 -5.884 RESID 66 (G): H 8.809 8.809 8.371 0.438 RESID 67 (E): N 116.476 116.476 120.332 -3.856 RESID 67 (E): HA 4.161 4.161 4.490 -0.329 RESID 67 (E): H 7.694 7.694 7.685 0.009 RESID 68 (C): N 114.694 114.694 117.366 -2.672 RESID 68 (C): HA 4.703 4.703 4.358 0.345 RESID 68 (C): H 6.422 6.422 7.496 -1.074 RESID 69 (H): N 117.752 117.752 118.608 -0.856 RESID 69 (H): HA 2.740 2.740 4.938 -2.198 RESID 69 (H): H 6.901 6.901 7.842 -0.941 RESID 70 (K): N 123.740 123.740 122.098 1.642 RESID 70 (K): HA 4.240 4.240 4.446 -0.206 RESID 70 (K): H 7.214 7.214 7.779 -0.565 N HA C CA CB H RESID 3 (D): -1.712 0.103 ----- ----- ----- -0.725 RESID 4 (I): 2.980 -0.381 ----- ----- ----- 0.223 RESID 5 (V): 2.289 ----- ----- ----- ----- 0.172 RESID 6 (F): 3.721 0.363 ----- ----- ----- 1.237 RESID 7 (K): -0.108 0.074 ----- ----- ----- 0.080 RESID 8 (A): -2.878 0.181 ----- ----- ----- -0.010 RESID 9 (K): 4.087 -0.309 ----- ----- ----- 1.633 RESID 10 (N): -2.806 -0.593 ----- ----- ----- 0.743 RESID 11 (G): 2.839 ----- ----- ----- ----- -0.455 RESID 12 (D): 6.108 -0.329 ----- ----- ----- -0.409 RESID 13 (V): -3.710 -0.230 ----- ----- ----- 0.495 RESID 14 (K): 0.494 -0.011 ----- ----- ----- 0.488 RESID 15 (F): 3.245 0.597 ----- ----- ----- 0.763 RESID 16 (P): ----- -0.095 ----- ----- ----- ----- RESID 17 (H): 6.492 -3.001 ----- ----- ----- -1.657 RESID 18 (K): -1.529 -1.399 ----- ----- ----- -1.020 RESID 19 (A): 0.695 -0.754 ----- ----- ----- -0.896 RESID 20 (H): -1.127 -1.839 ----- ----- ----- -2.076 RESID 21 (Q): 0.054 -0.130 ----- ----- ----- -1.112 RESID 22 (K): -2.759 -0.306 ----- ----- ----- -1.465 RESID 23 (A): -1.875 -0.160 ----- ----- ----- -0.574 RESID 24 (V): 0.759 0.149 ----- ----- ----- 0.622 RESID 25 (P): ----- 0.468 ----- ----- ----- ----- RESID 26 (D): -0.404 0.493 ----- ----- ----- -0.250 RESID 27 (C): -1.192 0.460 ----- ----- ----- -0.179 RESID 28 (K): -6.949 -0.776 ----- ----- ----- -0.039 RESID 29 (K): 2.177 -0.127 ----- ----- ----- -0.155 RESID 30 (C): -1.911 0.133 ----- ----- ----- -2.187 RESID 31 (H): -2.630 -1.832 ----- ----- ----- -1.624 RESID 32 (E): 2.543 -0.502 ----- ----- ----- -0.079 RESID 33 (K): -3.622 -0.197 ----- ----- ----- 0.261 RESID 34 (G): -1.882 ----- ----- ----- ----- -0.938 RESID 35 (P): ----- -2.724 ----- ----- ----- ----- RESID 36 (G): 2.136 ----- ----- ----- ----- -3.661 RESID 37 (K): -3.747 -0.286 ----- ----- ----- -0.339 RESID 38 (I): 5.872 -0.620 ----- ----- ----- 1.988 RESID 39 (E): 1.668 -0.256 ----- ----- ----- -0.482 RESID 40 (G): 0.806 ----- ----- ----- ----- 0.772 RESID 41 (F): -0.010 0.101 ----- ----- ----- 0.131 RESID 42 (G): 5.495 ----- ----- ----- ----- -0.751 RESID 43 (K): 3.703 -0.686 ----- ----- ----- 0.519 RESID 44 (E): -4.783 -0.770 ----- ----- ----- -0.043 RESID 45 (M): -0.292 -0.262 ----- ----- ----- -0.002 RESID 46 (A): 2.688 0.308 ----- ----- ----- 0.572 RESID 47 (H): -2.665 -1.740 ----- ----- ----- -1.448 RESID 48 (G): 2.015 ----- ----- ----- ----- -1.539 RESID 49 (K): 3.722 -0.466 ----- ----- ----- 0.354 RESID 50 (G): -2.230 ----- ----- ----- ----- 0.421 RESID 51 (C): -6.567 1.332 ----- ----- ----- -0.867 RESID 52 (K): -0.080 -1.650 ----- ----- ----- 0.372 RESID 53 (G): -5.324 ----- ----- ----- ----- 0.540 RESID 54 (C): 2.011 -0.123 ----- ----- ----- -1.502 RESID 55 (H): -1.840 -1.102 ----- ----- ----- -2.200 RESID 56 (E): -3.725 -0.276 ----- ----- ----- -0.527 RESID 57 (E): 2.891 -0.060 ----- ----- ----- -0.231 RESID 58 (M): 0.040 -0.183 ----- ----- ----- 1.218 RESID 59 (K): -3.964 -0.285 ----- ----- ----- -0.456 RESID 60 (K): -1.058 -0.248 ----- ----- ----- -0.217 RESID 61 (G): -6.375 ----- ----- ----- ----- -0.730 RESID 62 (P): ----- -0.573 ----- ----- ----- ----- RESID 63 (T): -5.453 0.012 ----- ----- ----- 0.127 RESID 64 (K): 2.468 0.439 ----- ----- ----- 0.919 RESID 65 (C): 0.769 0.150 ----- ----- ----- 0.089 RESID 66 (G): -5.884 ----- ----- ----- ----- 0.438 RESID 67 (E): -3.856 -0.329 ----- ----- ----- 0.009 RESID 68 (C): -2.672 0.345 ----- ----- ----- -1.074 RESID 69 (H): -0.856 -2.198 ----- ----- ----- -0.941 RESID 70 (K): 1.642 -0.206 ----- ----- ----- -0.565 DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 64 Average Difference: 0.345 +/- 3.305 ppm DATA CS_STAT_INFO HA RMS: 0.852 ppm Count: 77 Average Difference: 0.362 +/- 0.776 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.022 ppm Count: 64 Average Difference: 0.285 +/- 0.989 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.513 0.255 RESID 3 (D): N 116.646 116.646 118.076 -1.430 RESID 3 (D): HA 4.570 4.570 4.479 0.091 RESID 3 (D): H 7.252 7.252 7.971 -0.719 RESID 4 (I): N 122.597 122.597 119.146 3.451 RESID 4 (I): HA 3.774 3.774 4.150 -0.376 RESID 4 (I): H 8.202 8.202 8.109 0.093 RESID 5 (V): N 127.035 127.035 124.171 2.864 RESID 5 (V): H 8.390 8.390 8.168 0.222 RESID 6 (F): N 129.504 129.504 125.830 3.674 RESID 6 (F): HA 5.079 5.079 4.769 0.310 RESID 6 (F): H 9.545 9.545 8.406 1.139 RESID 7 (K): N 125.467 125.467 124.481 0.986 RESID 7 (K): HA 4.457 4.457 4.320 0.137 RESID 7 (K): H 8.850 8.850 8.819 0.031 RESID 8 (A): N 124.878 124.878 128.596 -3.718 RESID 8 (A): HA 4.841 4.841 4.695 0.146 RESID 8 (A): H 8.255 8.255 8.212 0.043 RESID 9 (K): N 125.448 125.448 122.031 3.417 RESID 9 (K): HA 3.973 3.973 4.277 -0.304 RESID 9 (K): H 10.288 10.288 8.730 1.558 RESID 10 (N): N 113.783 113.783 116.454 -2.671 RESID 10 (N): HA 4.253 4.253 4.854 -0.601 RESID 10 (N): H 8.773 8.773 7.997 0.776 RESID 11 (G): N 110.396 110.396 107.667 2.729 RESID 11 (G): H 6.968 6.968 7.413 -0.445 RESID 12 (D): N 129.103 129.103 123.178 5.925 RESID 12 (D): HA 4.405 4.405 4.736 -0.331 RESID 12 (D): H 7.962 7.962 8.376 -0.414 RESID 13 (V): N 121.052 121.052 126.169 -5.117 RESID 13 (V): HA 4.274 4.274 4.442 -0.168 RESID 13 (V): H 8.620 8.620 8.012 0.608 RESID 14 (K): N 129.063 129.063 127.913 1.150 RESID 14 (K): HA 4.608 4.608 4.630 -0.022 RESID 14 (K): H 9.012 9.012 8.406 0.606 RESID 15 (F): N 127.819 127.819 124.892 2.927 RESID 15 (F): HA 5.681 5.681 5.090 0.591 RESID 15 (F): H 9.449 9.449 8.378 1.071 RESID 16 (P): HA 4.570 4.570 4.780 -0.210 RESID 17 (H): N 132.614 132.614 126.153 6.461 RESID 17 (H): HA 0.817 0.817 3.789 -2.972 RESID 17 (H): H 6.540 6.540 8.118 -1.578 RESID 18 (K): N 118.133 118.133 119.713 -1.580 RESID 18 (K): HA 2.576 2.576 3.974 -1.398 RESID 18 (K): H 7.325 7.325 8.332 -1.007 RESID 19 (A): N 120.621 120.621 119.671 0.950 RESID 19 (A): HA 3.396 3.396 4.138 -0.742 RESID 19 (A): H 7.014 7.014 7.983 -0.969 RESID 20 (H): N 116.674 116.674 116.844 -0.170 RESID 20 (H): HA 2.492 2.492 4.356 -1.864 RESID 20 (H): H 6.376 6.376 8.276 -1.900 RESID 21 (Q): N 117.448 117.448 117.092 0.356 RESID 21 (Q): HA 4.064 4.064 4.139 -0.075 RESID 21 (Q): H 6.796 6.796 7.495 -0.699 RESID 22 (K): N 115.279 115.279 118.141 -2.862 RESID 22 (K): HA 4.016 4.016 4.314 -0.298 RESID 22 (K): H 6.578 6.578 7.950 -1.372 RESID 23 (A): N 120.362 120.362 121.957 -1.595 RESID 23 (A): HA 4.194 4.194 4.339 -0.145 RESID 23 (A): H 6.963 6.963 7.505 -0.542 RESID 24 (V): N 120.608 120.608 120.121 0.487 RESID 24 (V): HA 4.597 4.597 4.465 0.132 RESID 24 (V): H 8.369 8.369 7.566 0.803 RESID 25 (P): HA 4.774 4.774 4.282 0.492 RESID 26 (D): N 117.853 117.853 118.327 -0.474 RESID 26 (D): HA 5.078 5.078 4.578 0.500 RESID 26 (D): H 7.828 7.828 8.088 -0.260 RESID 27 (C): N 123.776 123.776 124.627 -0.851 RESID 27 (C): HA 4.964 4.964 4.505 0.459 RESID 27 (C): H 8.544 8.544 8.688 -0.144 RESID 28 (K): N 114.260 114.260 121.323 -7.063 RESID 28 (K): HA 3.497 3.497 4.205 -0.708 RESID 28 (K): H 8.062 8.062 7.950 0.112 RESID 29 (K): N 118.718 118.718 115.556 3.162 RESID 29 (K): HA 4.033 4.033 4.189 -0.156 RESID 29 (K): H 7.751 7.751 8.009 -0.258 RESID 30 (C): N 111.794 111.794 113.483 -1.689 RESID 30 (C): HA 4.640 4.640 4.493 0.147 RESID 30 (C): H 6.273 6.273 8.399 -2.126 RESID 31 (H): N 118.519 118.519 120.649 -2.130 RESID 31 (H): HA 3.065 3.065 4.923 -1.858 RESID 31 (H): H 7.120 7.120 8.628 -1.508 RESID 32 (E): N 125.364 125.364 121.671 3.693 RESID 32 (E): HA 3.696 3.696 4.104 -0.408 RESID 32 (E): H 7.986 7.986 8.082 -0.096 RESID 33 (K): N 115.015 115.015 118.605 -3.590 RESID 33 (K): HA 4.213 4.213 4.365 -0.152 RESID 33 (K): H 8.183 8.183 7.953 0.230 RESID 34 (G): N 107.428 107.428 109.471 -2.043 RESID 34 (G): H 6.624 6.624 7.687 -1.063 RESID 35 (P): HA 0.636 0.636 3.561 -2.925 RESID 36 (G): N 109.389 109.389 106.588 2.801 RESID 36 (G): H 3.873 3.873 7.504 -3.631 RESID 37 (K): N 116.850 116.850 120.618 -3.768 RESID 37 (K): HA 4.159 4.159 4.486 -0.327 RESID 37 (K): H 7.981 7.981 8.317 -0.336 RESID 38 (I): N 128.778 128.778 122.142 6.636 RESID 38 (I): HA 3.724 3.724 4.345 -0.621 RESID 38 (I): H 10.493 10.493 8.543 1.950 RESID 39 (E): N 130.536 130.536 126.944 3.592 RESID 39 (E): HA 4.018 4.018 4.077 -0.059 RESID 39 (E): H 8.595 8.595 9.133 -0.538 RESID 40 (G): N 113.068 113.068 113.589 -0.521 RESID 40 (G): H 9.115 9.115 8.230 0.885 RESID 41 (F): N 121.942 121.942 122.460 -0.518 RESID 41 (F): HA 4.300 4.300 4.239 0.061 RESID 41 (F): H 8.010 8.010 8.164 -0.154 RESID 42 (G): N 114.942 114.942 107.813 7.129 RESID 42 (G): H 5.768 5.768 6.154 -0.386 RESID 43 (K): N 122.844 122.844 118.545 4.299 RESID 43 (K): HA 2.302 2.302 2.860 -0.558 RESID 43 (K): H 8.884 8.884 8.274 0.610 RESID 44 (E): N 115.043 115.043 119.775 -4.732 RESID 44 (E): HA 3.044 3.044 3.813 -0.769 RESID 44 (E): H 7.923 7.923 7.979 -0.056 RESID 45 (M): N 118.080 118.080 118.419 -0.339 RESID 45 (M): HA 3.848 3.848 4.184 -0.336 RESID 45 (M): H 7.559 7.559 7.536 0.023 RESID 46 (A): N 122.871 122.871 119.838 3.033 RESID 46 (A): HA 3.960 3.960 3.720 0.240 RESID 46 (A): H 7.907 7.907 7.604 0.303 RESID 47 (H): N 113.174 113.174 115.934 -2.760 RESID 47 (H): HA 2.717 2.717 4.463 -1.746 RESID 47 (H): H 6.721 6.721 7.946 -1.225 RESID 48 (G): N 109.910 109.910 107.704 2.206 RESID 48 (G): H 6.697 6.697 8.014 -1.317 RESID 49 (K): N 125.155 125.155 121.627 3.528 RESID 49 (K): HA 3.718 3.718 4.188 -0.470 RESID 49 (K): H 8.725 8.725 8.396 0.329 RESID 50 (G): N 105.682 105.682 107.833 -2.151 RESID 50 (G): H 8.455 8.455 8.174 0.281 RESID 51 (C): N 110.903 110.903 117.637 -6.734 RESID 51 (C): HA 5.593 5.593 4.337 1.256 RESID 51 (C): H 6.640 6.640 7.547 -0.907 RESID 52 (K): N 120.482 120.482 121.005 -0.523 RESID 52 (K): HA 2.508 2.508 4.114 -1.606 RESID 52 (K): H 7.906 7.906 7.540 0.366 RESID 53 (G): N 102.630 102.630 107.315 -4.685 RESID 53 (G): H 8.549 8.549 8.012 0.537 RESID 54 (C): N 120.890 120.890 118.489 2.401 RESID 54 (C): HA 4.399 4.399 4.738 -0.339 RESID 54 (C): H 6.584 6.584 7.705 -1.121 RESID 55 (H): N 117.794 117.794 119.776 -1.982 RESID 55 (H): HA 3.710 3.710 4.820 -1.110 RESID 55 (H): H 5.404 5.404 7.798 -2.394 RESID 56 (E): N 116.823 116.823 120.457 -3.634 RESID 56 (E): HA 3.629 3.629 4.026 -0.397 RESID 56 (E): H 7.969 7.969 8.632 -0.663 RESID 57 (E): N 120.523 120.523 117.751 2.772 RESID 57 (E): HA 4.021 4.021 4.049 -0.028 RESID 57 (E): H 7.485 7.485 7.906 -0.421 RESID 58 (M): N 115.336 115.336 115.258 0.078 RESID 58 (M): HA 4.352 4.352 4.475 -0.123 RESID 58 (M): H 8.866 8.866 7.625 1.241 RESID 59 (K): N 114.369 114.369 118.065 -3.696 RESID 59 (K): HA 3.713 3.713 4.004 -0.291 RESID 59 (K): H 7.691 7.691 8.227 -0.536 RESID 60 (K): N 118.488 118.488 119.418 -0.930 RESID 60 (K): HA 4.279 4.279 4.536 -0.257 RESID 60 (K): H 7.566 7.566 7.753 -0.187 RESID 61 (G): N 103.494 103.494 110.331 -6.837 RESID 61 (G): H 7.514 7.514 8.291 -0.777 RESID 62 (P): HA 3.927 3.927 4.548 -0.621 RESID 63 (T): N 109.032 109.032 114.654 -5.622 RESID 63 (T): HA 4.403 4.403 4.389 0.014 RESID 63 (T): H 8.271 8.271 8.226 0.045 RESID 64 (K): N 124.136 124.136 122.853 1.283 RESID 64 (K): HA 5.116 5.116 4.661 0.455 RESID 64 (K): H 8.437 8.437 7.611 0.826 RESID 65 (C): N 118.006 118.006 117.350 0.656 RESID 65 (C): HA 4.769 4.769 4.596 0.173 RESID 65 (C): H 8.731 8.731 8.645 0.086 RESID 66 (G): N 101.862 101.862 107.952 -6.090 RESID 66 (G): H 8.809 8.809 8.428 0.381 RESID 67 (E): N 116.476 116.476 120.295 -3.819 RESID 67 (E): HA 4.161 4.161 4.452 -0.291 RESID 67 (E): H 7.694 7.694 7.674 0.020 RESID 68 (C): N 114.694 114.694 116.790 -2.096 RESID 68 (C): HA 4.703 4.703 4.372 0.331 RESID 68 (C): H 6.422 6.422 7.495 -1.073 RESID 69 (H): N 117.752 117.752 119.510 -1.758 RESID 69 (H): HA 2.740 2.740 4.870 -2.130 RESID 69 (H): H 6.901 6.901 7.856 -0.955 RESID 70 (K): N 123.740 123.740 121.710 2.030 RESID 70 (K): HA 4.240 4.240 4.431 -0.191 RESID 70 (K): H 7.214 7.214 7.699 -0.485 N HA C CA CB H RESID 3 (D): -1.430 0.091 ----- ----- ----- -0.719 RESID 4 (I): 3.451 -0.376 ----- ----- ----- 0.093 RESID 5 (V): 2.864 ----- ----- ----- ----- 0.222 RESID 6 (F): 3.674 0.310 ----- ----- ----- 1.139 RESID 7 (K): 0.986 0.137 ----- ----- ----- 0.031 RESID 8 (A): -3.718 0.146 ----- ----- ----- 0.043 RESID 9 (K): 3.417 -0.304 ----- ----- ----- 1.558 RESID 10 (N): -2.671 -0.601 ----- ----- ----- 0.776 RESID 11 (G): 2.729 ----- ----- ----- ----- -0.445 RESID 12 (D): 5.925 -0.331 ----- ----- ----- -0.414 RESID 13 (V): -5.117 -0.168 ----- ----- ----- 0.608 RESID 14 (K): 1.150 -0.022 ----- ----- ----- 0.606 RESID 15 (F): 2.927 0.591 ----- ----- ----- 1.071 RESID 16 (P): ----- -0.210 ----- ----- ----- ----- RESID 17 (H): 6.461 -2.972 ----- ----- ----- -1.578 RESID 18 (K): -1.580 -1.398 ----- ----- ----- -1.007 RESID 19 (A): 0.950 -0.742 ----- ----- ----- -0.969 RESID 20 (H): -0.170 -1.864 ----- ----- ----- -1.900 RESID 21 (Q): 0.356 -0.075 ----- ----- ----- -0.699 RESID 22 (K): -2.862 -0.298 ----- ----- ----- -1.372 RESID 23 (A): -1.595 -0.145 ----- ----- ----- -0.542 RESID 24 (V): 0.487 0.132 ----- ----- ----- 0.803 RESID 25 (P): ----- 0.492 ----- ----- ----- ----- RESID 26 (D): -0.474 0.500 ----- ----- ----- -0.260 RESID 27 (C): -0.851 0.459 ----- ----- ----- -0.144 RESID 28 (K): -7.063 -0.708 ----- ----- ----- 0.112 RESID 29 (K): 3.162 -0.156 ----- ----- ----- -0.258 RESID 30 (C): -1.689 0.147 ----- ----- ----- -2.126 RESID 31 (H): -2.130 -1.858 ----- ----- ----- -1.508 RESID 32 (E): 3.693 -0.408 ----- ----- ----- -0.096 RESID 33 (K): -3.590 -0.152 ----- ----- ----- 0.230 RESID 34 (G): -2.043 ----- ----- ----- ----- -1.063 RESID 35 (P): ----- -2.925 ----- ----- ----- ----- RESID 36 (G): 2.801 ----- ----- ----- ----- -3.631 RESID 37 (K): -3.768 -0.327 ----- ----- ----- -0.336 RESID 38 (I): 6.636 -0.621 ----- ----- ----- 1.950 RESID 39 (E): 3.592 -0.059 ----- ----- ----- -0.538 RESID 40 (G): -0.521 ----- ----- ----- ----- 0.885 RESID 41 (F): -0.518 0.061 ----- ----- ----- -0.154 RESID 42 (G): 7.129 ----- ----- ----- ----- -0.386 RESID 43 (K): 4.299 -0.558 ----- ----- ----- 0.610 RESID 44 (E): -4.732 -0.769 ----- ----- ----- -0.056 RESID 45 (M): -0.339 -0.336 ----- ----- ----- 0.023 RESID 46 (A): 3.033 0.240 ----- ----- ----- 0.303 RESID 47 (H): -2.760 -1.746 ----- ----- ----- -1.225 RESID 48 (G): 2.206 ----- ----- ----- ----- -1.317 RESID 49 (K): 3.528 -0.470 ----- ----- ----- 0.329 RESID 50 (G): -2.151 ----- ----- ----- ----- 0.281 RESID 51 (C): -6.734 1.256 ----- ----- ----- -0.907 RESID 52 (K): -0.523 -1.606 ----- ----- ----- 0.366 RESID 53 (G): -4.685 ----- ----- ----- ----- 0.537 RESID 54 (C): 2.401 -0.339 ----- ----- ----- -1.121 RESID 55 (H): -1.982 -1.110 ----- ----- ----- -2.394 RESID 56 (E): -3.634 -0.397 ----- ----- ----- -0.663 RESID 57 (E): 2.772 -0.028 ----- ----- ----- -0.421 RESID 58 (M): 0.078 -0.123 ----- ----- ----- 1.241 RESID 59 (K): -3.696 -0.291 ----- ----- ----- -0.536 RESID 60 (K): -0.930 -0.257 ----- ----- ----- -0.187 RESID 61 (G): -6.837 ----- ----- ----- ----- -0.777 RESID 62 (P): ----- -0.621 ----- ----- ----- ----- RESID 63 (T): -5.622 0.014 ----- ----- ----- 0.045 RESID 64 (K): 1.283 0.455 ----- ----- ----- 0.826 RESID 65 (C): 0.656 0.173 ----- ----- ----- 0.086 RESID 66 (G): -6.090 ----- ----- ----- ----- 0.381 RESID 67 (E): -3.819 -0.291 ----- ----- ----- 0.020 RESID 68 (C): -2.096 0.331 ----- ----- ----- -1.073 RESID 69 (H): -1.758 -2.130 ----- ----- ----- -0.955 RESID 70 (K): 2.030 -0.191 ----- ----- ----- -0.485 DATA CS_STAT_INFO N RMS: 3.468 ppm Count: 64 Average Difference: 0.242 +/- 3.486 ppm DATA CS_STAT_INFO HA RMS: 0.856 ppm Count: 77 Average Difference: 0.365 +/- 0.780 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.995 ppm Count: 64 Average Difference: 0.267 +/- 0.966 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.356 0.412 RESID 3 (D): N 116.646 116.646 117.630 -0.984 RESID 3 (D): HA 4.570 4.570 4.489 0.081 RESID 3 (D): H 7.252 7.252 7.902 -0.650 RESID 4 (I): N 122.597 122.597 119.168 3.429 RESID 4 (I): HA 3.774 3.774 4.138 -0.364 RESID 4 (I): H 8.202 8.202 8.072 0.130 RESID 5 (V): N 127.035 127.035 124.012 3.023 RESID 5 (V): H 8.390 8.390 8.229 0.161 RESID 6 (F): N 129.504 129.504 126.139 3.365 RESID 6 (F): HA 5.079 5.079 4.710 0.369 RESID 6 (F): H 9.545 9.545 8.292 1.253 RESID 7 (K): N 125.467 125.467 125.099 0.368 RESID 7 (K): HA 4.457 4.457 4.311 0.146 RESID 7 (K): H 8.850 8.850 8.789 0.061 RESID 8 (A): N 124.878 124.878 127.806 -2.928 RESID 8 (A): HA 4.841 4.841 4.612 0.229 RESID 8 (A): H 8.255 8.255 8.183 0.072 RESID 9 (K): N 125.448 125.448 121.619 3.829 RESID 9 (K): HA 3.973 3.973 4.288 -0.315 RESID 9 (K): H 10.288 10.288 8.714 1.574 RESID 10 (N): N 113.783 113.783 116.650 -2.867 RESID 10 (N): HA 4.253 4.253 4.839 -0.586 RESID 10 (N): H 8.773 8.773 7.962 0.811 RESID 11 (G): N 110.396 110.396 107.643 2.753 RESID 11 (G): H 6.968 6.968 7.395 -0.427 RESID 12 (D): N 129.103 129.103 123.141 5.962 RESID 12 (D): HA 4.405 4.405 4.701 -0.296 RESID 12 (D): H 7.962 7.962 8.381 -0.419 RESID 13 (V): N 121.052 121.052 126.312 -5.260 RESID 13 (V): HA 4.274 4.274 4.414 -0.140 RESID 13 (V): H 8.620 8.620 8.127 0.493 RESID 14 (K): N 129.063 129.063 128.133 0.930 RESID 14 (K): HA 4.608 4.608 4.666 -0.058 RESID 14 (K): H 9.012 9.012 8.411 0.601 RESID 15 (F): N 127.819 127.819 124.648 3.171 RESID 15 (F): HA 5.681 5.681 5.091 0.590 RESID 15 (F): H 9.449 9.449 8.608 0.841 RESID 16 (P): HA 4.570 4.570 4.714 -0.144 RESID 17 (H): N 132.614 132.614 125.867 6.747 RESID 17 (H): HA 0.817 0.817 3.809 -2.992 RESID 17 (H): H 6.540 6.540 8.159 -1.619 RESID 18 (K): N 118.133 118.133 119.669 -1.536 RESID 18 (K): HA 2.576 2.576 3.964 -1.388 RESID 18 (K): H 7.325 7.325 8.303 -0.978 RESID 19 (A): N 120.621 120.621 119.539 1.082 RESID 19 (A): HA 3.396 3.396 4.128 -0.732 RESID 19 (A): H 7.014 7.014 7.961 -0.947 RESID 20 (H): N 116.674 116.674 116.622 0.052 RESID 20 (H): HA 2.492 2.492 4.365 -1.873 RESID 20 (H): H 6.376 6.376 8.172 -1.796 RESID 21 (Q): N 117.448 117.448 116.981 0.467 RESID 21 (Q): HA 4.064 4.064 4.186 -0.122 RESID 21 (Q): H 6.796 6.796 7.477 -0.681 RESID 22 (K): N 115.279 115.279 118.265 -2.986 RESID 22 (K): HA 4.016 4.016 4.323 -0.307 RESID 22 (K): H 6.578 6.578 7.996 -1.418 RESID 23 (A): N 120.362 120.362 122.328 -1.966 RESID 23 (A): HA 4.194 4.194 4.350 -0.156 RESID 23 (A): H 6.963 6.963 7.534 -0.571 RESID 24 (V): N 120.608 120.608 119.826 0.782 RESID 24 (V): HA 4.597 4.597 4.536 0.061 RESID 24 (V): H 8.369 8.369 7.542 0.827 RESID 25 (P): HA 4.774 4.774 4.293 0.481 RESID 26 (D): N 117.853 117.853 119.477 -1.624 RESID 26 (D): HA 5.078 5.078 4.548 0.530 RESID 26 (D): H 7.828 7.828 8.434 -0.606 RESID 27 (C): N 123.776 123.776 125.849 -2.073 RESID 27 (C): HA 4.964 4.964 4.560 0.404 RESID 27 (C): H 8.544 8.544 8.646 -0.102 RESID 28 (K): N 114.260 114.260 121.582 -7.322 RESID 28 (K): HA 3.497 3.497 4.261 -0.764 RESID 28 (K): H 8.062 8.062 8.659 -0.597 RESID 29 (K): N 118.718 118.718 117.586 1.132 RESID 29 (K): HA 4.033 4.033 4.158 -0.125 RESID 29 (K): H 7.751 7.751 8.017 -0.266 RESID 30 (C): N 111.794 111.794 113.470 -1.676 RESID 30 (C): HA 4.640 4.640 4.512 0.128 RESID 30 (C): H 6.273 6.273 8.425 -2.152 RESID 31 (H): N 118.519 118.519 121.099 -2.580 RESID 31 (H): HA 3.065 3.065 4.879 -1.814 RESID 31 (H): H 7.120 7.120 8.716 -1.596 RESID 32 (E): N 125.364 125.364 124.005 1.359 RESID 32 (E): HA 3.696 3.696 4.265 -0.569 RESID 32 (E): H 7.986 7.986 8.317 -0.331 RESID 33 (K): N 115.015 115.015 119.920 -4.905 RESID 33 (K): HA 4.213 4.213 4.403 -0.190 RESID 33 (K): H 8.183 8.183 8.014 0.169 RESID 34 (G): N 107.428 107.428 109.262 -1.834 RESID 34 (G): H 6.624 6.624 7.544 -0.920 RESID 35 (P): HA 0.636 0.636 3.632 -2.996 RESID 36 (G): N 109.389 109.389 109.465 -0.076 RESID 36 (G): H 3.873 3.873 7.014 -3.141 RESID 37 (K): N 116.850 116.850 121.097 -4.247 RESID 37 (K): HA 4.159 4.159 4.577 -0.418 RESID 37 (K): H 7.981 7.981 8.397 -0.416 RESID 38 (I): N 128.778 128.778 122.389 6.389 RESID 38 (I): HA 3.724 3.724 4.356 -0.632 RESID 38 (I): H 10.493 10.493 8.553 1.940 RESID 39 (E): N 130.536 130.536 127.881 2.655 RESID 39 (E): HA 4.018 4.018 4.209 -0.191 RESID 39 (E): H 8.595 8.595 9.169 -0.574 RESID 40 (G): N 113.068 113.068 113.241 -0.173 RESID 40 (G): H 9.115 9.115 8.494 0.621 RESID 41 (F): N 121.942 121.942 122.056 -0.114 RESID 41 (F): HA 4.300 4.300 4.246 0.054 RESID 41 (F): H 8.010 8.010 7.931 0.079 RESID 42 (G): N 114.942 114.942 107.798 7.144 RESID 42 (G): H 5.768 5.768 6.150 -0.382 RESID 43 (K): N 122.844 122.844 118.514 4.330 RESID 43 (K): HA 2.302 2.302 2.869 -0.567 RESID 43 (K): H 8.884 8.884 8.294 0.590 RESID 44 (E): N 115.043 115.043 119.707 -4.664 RESID 44 (E): HA 3.044 3.044 3.787 -0.743 RESID 44 (E): H 7.923 7.923 7.923 -0.000 RESID 45 (M): N 118.080 118.080 118.325 -0.245 RESID 45 (M): HA 3.848 3.848 4.179 -0.331 RESID 45 (M): H 7.559 7.559 7.542 0.017 RESID 46 (A): N 122.871 122.871 120.243 2.628 RESID 46 (A): HA 3.960 3.960 3.761 0.199 RESID 46 (A): H 7.907 7.907 7.591 0.316 RESID 47 (H): N 113.174 113.174 115.881 -2.707 RESID 47 (H): HA 2.717 2.717 4.483 -1.766 RESID 47 (H): H 6.721 6.721 7.957 -1.236 RESID 48 (G): N 109.910 109.910 107.810 2.100 RESID 48 (G): H 6.697 6.697 8.071 -1.374 RESID 49 (K): N 125.155 125.155 122.125 3.030 RESID 49 (K): HA 3.718 3.718 4.184 -0.466 RESID 49 (K): H 8.725 8.725 8.406 0.319 RESID 50 (G): N 105.682 105.682 107.863 -2.181 RESID 50 (G): H 8.455 8.455 8.220 0.235 RESID 51 (C): N 110.903 110.903 117.669 -6.766 RESID 51 (C): HA 5.593 5.593 4.311 1.282 RESID 51 (C): H 6.640 6.640 7.541 -0.901 RESID 52 (K): N 120.482 120.482 120.903 -0.421 RESID 52 (K): HA 2.508 2.508 4.146 -1.639 RESID 52 (K): H 7.906 7.906 7.576 0.330 RESID 53 (G): N 102.630 102.630 107.355 -4.725 RESID 53 (G): H 8.549 8.549 7.988 0.561 RESID 54 (C): N 120.890 120.890 118.367 2.523 RESID 54 (C): HA 4.399 4.399 4.718 -0.319 RESID 54 (C): H 6.584 6.584 7.686 -1.102 RESID 55 (H): N 117.794 117.794 119.620 -1.826 RESID 55 (H): HA 3.710 3.710 4.840 -1.130 RESID 55 (H): H 5.404 5.404 7.682 -2.278 RESID 56 (E): N 116.823 116.823 120.499 -3.676 RESID 56 (E): HA 3.629 3.629 4.024 -0.395 RESID 56 (E): H 7.969 7.969 8.463 -0.494 RESID 57 (E): N 120.523 120.523 116.209 4.314 RESID 57 (E): HA 4.021 4.021 4.105 -0.084 RESID 57 (E): H 7.485 7.485 8.037 -0.552 RESID 58 (M): N 115.336 115.336 115.866 -0.530 RESID 58 (M): HA 4.352 4.352 4.463 -0.111 RESID 58 (M): H 8.866 8.866 7.748 1.118 RESID 59 (K): N 114.369 114.369 118.384 -4.015 RESID 59 (K): HA 3.713 3.713 4.018 -0.305 RESID 59 (K): H 7.691 7.691 8.250 -0.559 RESID 60 (K): N 118.488 118.488 117.819 0.669 RESID 60 (K): HA 4.279 4.279 4.566 -0.287 RESID 60 (K): H 7.566 7.566 7.639 -0.073 RESID 61 (G): N 103.494 103.494 108.362 -4.868 RESID 61 (G): H 7.514 7.514 8.317 -0.803 RESID 62 (P): HA 3.927 3.927 4.623 -0.696 RESID 63 (T): N 109.032 109.032 113.934 -4.902 RESID 63 (T): HA 4.403 4.403 4.382 0.021 RESID 63 (T): H 8.271 8.271 8.071 0.200 RESID 64 (K): N 124.136 124.136 121.649 2.487 RESID 64 (K): HA 5.116 5.116 4.558 0.558 RESID 64 (K): H 8.437 8.437 7.588 0.849 RESID 65 (C): N 118.006 118.006 117.328 0.678 RESID 65 (C): HA 4.769 4.769 4.582 0.187 RESID 65 (C): H 8.731 8.731 8.673 0.058 RESID 66 (G): N 101.862 101.862 108.031 -6.169 RESID 66 (G): H 8.809 8.809 8.556 0.253 RESID 67 (E): N 116.476 116.476 120.036 -3.560 RESID 67 (E): HA 4.161 4.161 4.368 -0.207 RESID 67 (E): H 7.694 7.694 7.646 0.048 RESID 68 (C): N 114.694 114.694 116.492 -1.798 RESID 68 (C): HA 4.703 4.703 4.425 0.278 RESID 68 (C): H 6.422 6.422 7.493 -1.071 RESID 69 (H): N 117.752 117.752 119.485 -1.733 RESID 69 (H): HA 2.740 2.740 4.884 -2.144 RESID 69 (H): H 6.901 6.901 7.866 -0.965 RESID 70 (K): N 123.740 123.740 121.827 1.913 RESID 70 (K): HA 4.240 4.240 4.497 -0.257 RESID 70 (K): H 7.214 7.214 7.830 -0.616 N HA C CA CB H RESID 3 (D): -0.984 0.081 ----- ----- ----- -0.650 RESID 4 (I): 3.429 -0.364 ----- ----- ----- 0.130 RESID 5 (V): 3.023 ----- ----- ----- ----- 0.161 RESID 6 (F): 3.365 0.369 ----- ----- ----- 1.253 RESID 7 (K): 0.368 0.146 ----- ----- ----- 0.061 RESID 8 (A): -2.928 0.229 ----- ----- ----- 0.072 RESID 9 (K): 3.829 -0.315 ----- ----- ----- 1.574 RESID 10 (N): -2.867 -0.586 ----- ----- ----- 0.811 RESID 11 (G): 2.753 ----- ----- ----- ----- -0.427 RESID 12 (D): 5.962 -0.296 ----- ----- ----- -0.419 RESID 13 (V): -5.260 -0.140 ----- ----- ----- 0.493 RESID 14 (K): 0.930 -0.058 ----- ----- ----- 0.601 RESID 15 (F): 3.171 0.590 ----- ----- ----- 0.841 RESID 16 (P): ----- -0.144 ----- ----- ----- ----- RESID 17 (H): 6.747 -2.992 ----- ----- ----- -1.619 RESID 18 (K): -1.536 -1.388 ----- ----- ----- -0.978 RESID 19 (A): 1.082 -0.732 ----- ----- ----- -0.947 RESID 20 (H): 0.052 -1.873 ----- ----- ----- -1.796 RESID 21 (Q): 0.467 -0.122 ----- ----- ----- -0.681 RESID 22 (K): -2.986 -0.307 ----- ----- ----- -1.418 RESID 23 (A): -1.966 -0.156 ----- ----- ----- -0.571 RESID 24 (V): 0.782 0.061 ----- ----- ----- 0.827 RESID 25 (P): ----- 0.481 ----- ----- ----- ----- RESID 26 (D): -1.624 0.530 ----- ----- ----- -0.606 RESID 27 (C): -2.073 0.404 ----- ----- ----- -0.102 RESID 28 (K): -7.322 -0.764 ----- ----- ----- -0.597 RESID 29 (K): 1.132 -0.125 ----- ----- ----- -0.266 RESID 30 (C): -1.676 0.128 ----- ----- ----- -2.152 RESID 31 (H): -2.580 -1.814 ----- ----- ----- -1.596 RESID 32 (E): 1.359 -0.569 ----- ----- ----- -0.331 RESID 33 (K): -4.905 -0.190 ----- ----- ----- 0.169 RESID 34 (G): -1.834 ----- ----- ----- ----- -0.920 RESID 35 (P): ----- -2.996 ----- ----- ----- ----- RESID 36 (G): -0.076 ----- ----- ----- ----- -3.141 RESID 37 (K): -4.247 -0.418 ----- ----- ----- -0.416 RESID 38 (I): 6.389 -0.632 ----- ----- ----- 1.940 RESID 39 (E): 2.655 -0.191 ----- ----- ----- -0.574 RESID 40 (G): -0.173 ----- ----- ----- ----- 0.621 RESID 41 (F): -0.114 0.054 ----- ----- ----- 0.079 RESID 42 (G): 7.144 ----- ----- ----- ----- -0.382 RESID 43 (K): 4.330 -0.567 ----- ----- ----- 0.590 RESID 44 (E): -4.664 -0.743 ----- ----- ----- -0.000 RESID 45 (M): -0.245 -0.331 ----- ----- ----- 0.017 RESID 46 (A): 2.628 0.199 ----- ----- ----- 0.316 RESID 47 (H): -2.707 -1.766 ----- ----- ----- -1.236 RESID 48 (G): 2.100 ----- ----- ----- ----- -1.374 RESID 49 (K): 3.030 -0.466 ----- ----- ----- 0.319 RESID 50 (G): -2.181 ----- ----- ----- ----- 0.235 RESID 51 (C): -6.766 1.282 ----- ----- ----- -0.901 RESID 52 (K): -0.421 -1.639 ----- ----- ----- 0.330 RESID 53 (G): -4.725 ----- ----- ----- ----- 0.561 RESID 54 (C): 2.523 -0.319 ----- ----- ----- -1.102 RESID 55 (H): -1.826 -1.130 ----- ----- ----- -2.278 RESID 56 (E): -3.676 -0.395 ----- ----- ----- -0.494 RESID 57 (E): 4.314 -0.084 ----- ----- ----- -0.552 RESID 58 (M): -0.530 -0.111 ----- ----- ----- 1.118 RESID 59 (K): -4.015 -0.305 ----- ----- ----- -0.559 RESID 60 (K): 0.669 -0.287 ----- ----- ----- -0.073 RESID 61 (G): -4.868 ----- ----- ----- ----- -0.803 RESID 62 (P): ----- -0.696 ----- ----- ----- ----- RESID 63 (T): -4.902 0.021 ----- ----- ----- 0.200 RESID 64 (K): 2.487 0.558 ----- ----- ----- 0.849 RESID 65 (C): 0.678 0.187 ----- ----- ----- 0.058 RESID 66 (G): -6.169 ----- ----- ----- ----- 0.253 RESID 67 (E): -3.560 -0.207 ----- ----- ----- 0.048 RESID 68 (C): -1.798 0.278 ----- ----- ----- -1.071 RESID 69 (H): -1.733 -2.144 ----- ----- ----- -0.965 RESID 70 (K): 1.913 -0.257 ----- ----- ----- -0.616 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 64 Average Difference: 0.322 +/- 3.416 ppm DATA CS_STAT_INFO HA RMS: 0.867 ppm Count: 77 Average Difference: 0.372 +/- 0.788 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.963 ppm Count: 64 Average Difference: 0.283 +/- 0.928 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.495 0.273 RESID 3 (D): N 116.646 116.646 120.122 -3.476 RESID 3 (D): HA 4.570 4.570 4.515 0.055 RESID 3 (D): H 7.252 7.252 8.096 -0.844 RESID 4 (I): N 122.597 122.597 120.028 2.569 RESID 4 (I): HA 3.774 3.774 4.191 -0.417 RESID 4 (I): H 8.202 8.202 8.078 0.124 RESID 5 (V): N 127.035 127.035 124.961 2.074 RESID 5 (V): H 8.390 8.390 8.196 0.194 RESID 6 (F): N 129.504 129.504 126.407 3.097 RESID 6 (F): HA 5.079 5.079 4.732 0.347 RESID 6 (F): H 9.545 9.545 8.343 1.202 RESID 7 (K): N 125.467 125.467 125.066 0.401 RESID 7 (K): HA 4.457 4.457 4.274 0.183 RESID 7 (K): H 8.850 8.850 8.779 0.071 RESID 8 (A): N 124.878 124.878 127.486 -2.608 RESID 8 (A): HA 4.841 4.841 4.646 0.195 RESID 8 (A): H 8.255 8.255 8.284 -0.029 RESID 9 (K): N 125.448 125.448 121.523 3.925 RESID 9 (K): HA 3.973 3.973 4.276 -0.303 RESID 9 (K): H 10.288 10.288 8.686 1.602 RESID 10 (N): N 113.783 113.783 116.424 -2.641 RESID 10 (N): HA 4.253 4.253 4.861 -0.608 RESID 10 (N): H 8.773 8.773 8.014 0.759 RESID 11 (G): N 110.396 110.396 107.456 2.940 RESID 11 (G): H 6.968 6.968 7.442 -0.474 RESID 12 (D): N 129.103 129.103 122.995 6.108 RESID 12 (D): HA 4.405 4.405 4.706 -0.301 RESID 12 (D): H 7.962 7.962 8.375 -0.413 RESID 13 (V): N 121.052 121.052 125.248 -4.196 RESID 13 (V): HA 4.274 4.274 4.452 -0.178 RESID 13 (V): H 8.620 8.620 8.025 0.595 RESID 14 (K): N 129.063 129.063 128.618 0.445 RESID 14 (K): HA 4.608 4.608 4.615 -0.007 RESID 14 (K): H 9.012 9.012 8.476 0.536 RESID 15 (F): N 127.819 127.819 124.655 3.164 RESID 15 (F): HA 5.681 5.681 5.093 0.588 RESID 15 (F): H 9.449 9.449 8.485 0.964 RESID 16 (P): HA 4.570 4.570 4.515 0.055 RESID 17 (H): N 132.614 132.614 126.139 6.475 RESID 17 (H): HA 0.817 0.817 3.821 -3.004 RESID 17 (H): H 6.540 6.540 8.216 -1.676 RESID 18 (K): N 118.133 118.133 119.803 -1.670 RESID 18 (K): HA 2.576 2.576 3.963 -1.387 RESID 18 (K): H 7.325 7.325 8.208 -0.883 RESID 19 (A): N 120.621 120.621 119.848 0.773 RESID 19 (A): HA 3.396 3.396 4.154 -0.758 RESID 19 (A): H 7.014 7.014 7.903 -0.889 RESID 20 (H): N 116.674 116.674 117.834 -1.160 RESID 20 (H): HA 2.492 2.492 4.326 -1.834 RESID 20 (H): H 6.376 6.376 8.447 -2.071 RESID 21 (Q): N 117.448 117.448 116.684 0.764 RESID 21 (Q): HA 4.064 4.064 4.155 -0.091 RESID 21 (Q): H 6.796 6.796 7.897 -1.101 RESID 22 (K): N 115.279 115.279 117.937 -2.658 RESID 22 (K): HA 4.016 4.016 4.329 -0.313 RESID 22 (K): H 6.578 6.578 7.891 -1.313 RESID 23 (A): N 120.362 120.362 122.208 -1.846 RESID 23 (A): HA 4.194 4.194 4.208 -0.014 RESID 23 (A): H 6.963 6.963 7.748 -0.785 RESID 24 (V): N 120.608 120.608 118.867 1.741 RESID 24 (V): HA 4.597 4.597 4.403 0.194 RESID 24 (V): H 8.369 8.369 7.505 0.864 RESID 25 (P): HA 4.774 4.774 4.473 0.301 RESID 26 (D): N 117.853 117.853 120.965 -3.112 RESID 26 (D): HA 5.078 5.078 4.503 0.575 RESID 26 (D): H 7.828 7.828 8.494 -0.666 RESID 27 (C): N 123.776 123.776 125.088 -1.312 RESID 27 (C): HA 4.964 4.964 4.468 0.496 RESID 27 (C): H 8.544 8.544 8.710 -0.166 RESID 28 (K): N 114.260 114.260 121.014 -6.754 RESID 28 (K): HA 3.497 3.497 4.284 -0.787 RESID 28 (K): H 8.062 8.062 8.683 -0.621 RESID 29 (K): N 118.718 118.718 116.025 2.693 RESID 29 (K): HA 4.033 4.033 4.159 -0.126 RESID 29 (K): H 7.751 7.751 7.768 -0.017 RESID 30 (C): N 111.794 111.794 113.448 -1.654 RESID 30 (C): HA 4.640 4.640 4.490 0.150 RESID 30 (C): H 6.273 6.273 8.408 -2.135 RESID 31 (H): N 118.519 118.519 120.698 -2.179 RESID 31 (H): HA 3.065 3.065 4.908 -1.843 RESID 31 (H): H 7.120 7.120 8.617 -1.497 RESID 32 (E): N 125.364 125.364 121.193 4.171 RESID 32 (E): HA 3.696 3.696 4.079 -0.383 RESID 32 (E): H 7.986 7.986 8.061 -0.075 RESID 33 (K): N 115.015 115.015 118.073 -3.058 RESID 33 (K): HA 4.213 4.213 4.387 -0.174 RESID 33 (K): H 8.183 8.183 7.878 0.305 RESID 34 (G): N 107.428 107.428 109.579 -2.151 RESID 34 (G): H 6.624 6.624 7.801 -1.177 RESID 35 (P): HA 0.636 0.636 3.578 -2.942 RESID 36 (G): N 109.389 109.389 106.648 2.741 RESID 36 (G): H 3.873 3.873 7.625 -3.752 RESID 37 (K): N 116.850 116.850 120.633 -3.783 RESID 37 (K): HA 4.159 4.159 4.486 -0.327 RESID 37 (K): H 7.981 7.981 8.314 -0.333 RESID 38 (I): N 128.778 128.778 122.870 5.908 RESID 38 (I): HA 3.724 3.724 4.336 -0.612 RESID 38 (I): H 10.493 10.493 8.564 1.929 RESID 39 (E): N 130.536 130.536 127.350 3.186 RESID 39 (E): HA 4.018 4.018 4.137 -0.119 RESID 39 (E): H 8.595 8.595 9.042 -0.447 RESID 40 (G): N 113.068 113.068 114.244 -1.176 RESID 40 (G): H 9.115 9.115 8.523 0.592 RESID 41 (F): N 121.942 121.942 121.616 0.326 RESID 41 (F): HA 4.300 4.300 4.349 -0.049 RESID 41 (F): H 8.010 8.010 8.042 -0.032 RESID 42 (G): N 114.942 114.942 109.282 5.660 RESID 42 (G): H 5.768 5.768 6.383 -0.615 RESID 43 (K): N 122.844 122.844 118.681 4.163 RESID 43 (K): HA 2.302 2.302 2.955 -0.653 RESID 43 (K): H 8.884 8.884 8.402 0.482 RESID 44 (E): N 115.043 115.043 119.793 -4.750 RESID 44 (E): HA 3.044 3.044 3.786 -0.742 RESID 44 (E): H 7.923 7.923 7.991 -0.068 RESID 45 (M): N 118.080 118.080 118.216 -0.136 RESID 45 (M): HA 3.848 3.848 4.127 -0.279 RESID 45 (M): H 7.559 7.559 7.637 -0.078 RESID 46 (A): N 122.871 122.871 120.257 2.614 RESID 46 (A): HA 3.960 3.960 3.675 0.285 RESID 46 (A): H 7.907 7.907 7.369 0.538 RESID 47 (H): N 113.174 113.174 115.718 -2.544 RESID 47 (H): HA 2.717 2.717 4.465 -1.748 RESID 47 (H): H 6.721 6.721 8.182 -1.461 RESID 48 (G): N 109.910 109.910 107.835 2.075 RESID 48 (G): H 6.697 6.697 8.152 -1.455 RESID 49 (K): N 125.155 125.155 120.281 4.874 RESID 49 (K): HA 3.718 3.718 4.240 -0.522 RESID 49 (K): H 8.725 8.725 8.301 0.424 RESID 50 (G): N 105.682 105.682 108.321 -2.639 RESID 50 (G): H 8.455 8.455 7.895 0.560 RESID 51 (C): N 110.903 110.903 117.423 -6.520 RESID 51 (C): HA 5.593 5.593 4.266 1.327 RESID 51 (C): H 6.640 6.640 7.492 -0.852 RESID 52 (K): N 120.482 120.482 120.493 -0.011 RESID 52 (K): HA 2.508 2.508 4.165 -1.657 RESID 52 (K): H 7.906 7.906 7.553 0.353 RESID 53 (G): N 102.630 102.630 108.118 -5.488 RESID 53 (G): H 8.549 8.549 8.021 0.528 RESID 54 (C): N 120.890 120.890 119.230 1.660 RESID 54 (C): HA 4.399 4.399 4.724 -0.325 RESID 54 (C): H 6.584 6.584 8.047 -1.463 RESID 55 (H): N 117.794 117.794 119.584 -1.790 RESID 55 (H): HA 3.710 3.710 4.829 -1.119 RESID 55 (H): H 5.404 5.404 7.583 -2.179 RESID 56 (E): N 116.823 116.823 120.908 -4.085 RESID 56 (E): HA 3.629 3.629 4.049 -0.420 RESID 56 (E): H 7.969 7.969 8.440 -0.471 RESID 57 (E): N 120.523 120.523 117.848 2.675 RESID 57 (E): HA 4.021 4.021 4.061 -0.040 RESID 57 (E): H 7.485 7.485 7.936 -0.451 RESID 58 (M): N 115.336 115.336 116.124 -0.788 RESID 58 (M): HA 4.352 4.352 4.455 -0.103 RESID 58 (M): H 8.866 8.866 7.534 1.332 RESID 59 (K): N 114.369 114.369 116.345 -1.976 RESID 59 (K): HA 3.713 3.713 4.022 -0.309 RESID 59 (K): H 7.691 7.691 8.168 -0.477 RESID 60 (K): N 118.488 118.488 119.542 -1.054 RESID 60 (K): HA 4.279 4.279 4.506 -0.227 RESID 60 (K): H 7.566 7.566 7.814 -0.248 RESID 61 (G): N 103.494 103.494 110.200 -6.706 RESID 61 (G): H 7.514 7.514 8.242 -0.728 RESID 62 (P): HA 3.927 3.927 4.482 -0.555 RESID 63 (T): N 109.032 109.032 113.893 -4.861 RESID 63 (T): HA 4.403 4.403 4.484 -0.081 RESID 63 (T): H 8.271 8.271 8.005 0.266 RESID 64 (K): N 124.136 124.136 121.398 2.738 RESID 64 (K): HA 5.116 5.116 4.636 0.480 RESID 64 (K): H 8.437 8.437 7.697 0.740 RESID 65 (C): N 118.006 118.006 117.021 0.985 RESID 65 (C): HA 4.769 4.769 4.647 0.122 RESID 65 (C): H 8.731 8.731 8.728 0.003 RESID 66 (G): N 101.862 101.862 107.802 -5.940 RESID 66 (G): H 8.809 8.809 8.394 0.415 RESID 67 (E): N 116.476 116.476 120.274 -3.798 RESID 67 (E): HA 4.161 4.161 4.506 -0.345 RESID 67 (E): H 7.694 7.694 7.679 0.015 RESID 68 (C): N 114.694 114.694 117.178 -2.484 RESID 68 (C): HA 4.703 4.703 4.389 0.314 RESID 68 (C): H 6.422 6.422 7.508 -1.086 RESID 69 (H): N 117.752 117.752 119.560 -1.808 RESID 69 (H): HA 2.740 2.740 4.854 -2.114 RESID 69 (H): H 6.901 6.901 7.922 -1.021 RESID 70 (K): N 123.740 123.740 122.368 1.372 RESID 70 (K): HA 4.240 4.240 4.426 -0.186 RESID 70 (K): H 7.214 7.214 7.709 -0.495 N HA C CA CB H RESID 3 (D): -3.476 0.055 ----- ----- ----- -0.844 RESID 4 (I): 2.569 -0.417 ----- ----- ----- 0.124 RESID 5 (V): 2.074 ----- ----- ----- ----- 0.194 RESID 6 (F): 3.097 0.347 ----- ----- ----- 1.202 RESID 7 (K): 0.401 0.183 ----- ----- ----- 0.071 RESID 8 (A): -2.608 0.195 ----- ----- ----- -0.029 RESID 9 (K): 3.925 -0.303 ----- ----- ----- 1.602 RESID 10 (N): -2.641 -0.608 ----- ----- ----- 0.759 RESID 11 (G): 2.940 ----- ----- ----- ----- -0.474 RESID 12 (D): 6.108 -0.301 ----- ----- ----- -0.413 RESID 13 (V): -4.196 -0.178 ----- ----- ----- 0.595 RESID 14 (K): 0.445 -0.007 ----- ----- ----- 0.536 RESID 15 (F): 3.164 0.588 ----- ----- ----- 0.964 RESID 16 (P): ----- 0.055 ----- ----- ----- ----- RESID 17 (H): 6.475 -3.004 ----- ----- ----- -1.676 RESID 18 (K): -1.670 -1.387 ----- ----- ----- -0.883 RESID 19 (A): 0.773 -0.758 ----- ----- ----- -0.889 RESID 20 (H): -1.160 -1.834 ----- ----- ----- -2.071 RESID 21 (Q): 0.764 -0.091 ----- ----- ----- -1.101 RESID 22 (K): -2.658 -0.313 ----- ----- ----- -1.313 RESID 23 (A): -1.846 -0.014 ----- ----- ----- -0.785 RESID 24 (V): 1.741 0.194 ----- ----- ----- 0.864 RESID 25 (P): ----- 0.301 ----- ----- ----- ----- RESID 26 (D): -3.112 0.575 ----- ----- ----- -0.666 RESID 27 (C): -1.312 0.496 ----- ----- ----- -0.166 RESID 28 (K): -6.754 -0.787 ----- ----- ----- -0.621 RESID 29 (K): 2.693 -0.126 ----- ----- ----- -0.017 RESID 30 (C): -1.654 0.150 ----- ----- ----- -2.135 RESID 31 (H): -2.179 -1.843 ----- ----- ----- -1.497 RESID 32 (E): 4.171 -0.383 ----- ----- ----- -0.075 RESID 33 (K): -3.058 -0.174 ----- ----- ----- 0.305 RESID 34 (G): -2.151 ----- ----- ----- ----- -1.177 RESID 35 (P): ----- -2.942 ----- ----- ----- ----- RESID 36 (G): 2.741 ----- ----- ----- ----- -3.752 RESID 37 (K): -3.783 -0.327 ----- ----- ----- -0.333 RESID 38 (I): 5.908 -0.612 ----- ----- ----- 1.929 RESID 39 (E): 3.186 -0.119 ----- ----- ----- -0.447 RESID 40 (G): -1.176 ----- ----- ----- ----- 0.592 RESID 41 (F): 0.326 -0.049 ----- ----- ----- -0.032 RESID 42 (G): 5.660 ----- ----- ----- ----- -0.615 RESID 43 (K): 4.163 -0.653 ----- ----- ----- 0.482 RESID 44 (E): -4.750 -0.742 ----- ----- ----- -0.068 RESID 45 (M): -0.136 -0.279 ----- ----- ----- -0.078 RESID 46 (A): 2.614 0.285 ----- ----- ----- 0.538 RESID 47 (H): -2.544 -1.748 ----- ----- ----- -1.461 RESID 48 (G): 2.075 ----- ----- ----- ----- -1.455 RESID 49 (K): 4.874 -0.522 ----- ----- ----- 0.424 RESID 50 (G): -2.639 ----- ----- ----- ----- 0.560 RESID 51 (C): -6.520 1.327 ----- ----- ----- -0.852 RESID 52 (K): -0.011 -1.657 ----- ----- ----- 0.353 RESID 53 (G): -5.488 ----- ----- ----- ----- 0.528 RESID 54 (C): 1.660 -0.325 ----- ----- ----- -1.463 RESID 55 (H): -1.790 -1.119 ----- ----- ----- -2.179 RESID 56 (E): -4.085 -0.420 ----- ----- ----- -0.471 RESID 57 (E): 2.675 -0.040 ----- ----- ----- -0.451 RESID 58 (M): -0.788 -0.103 ----- ----- ----- 1.332 RESID 59 (K): -1.976 -0.309 ----- ----- ----- -0.477 RESID 60 (K): -1.054 -0.227 ----- ----- ----- -0.248 RESID 61 (G): -6.706 ----- ----- ----- ----- -0.728 RESID 62 (P): ----- -0.555 ----- ----- ----- ----- RESID 63 (T): -4.861 -0.081 ----- ----- ----- 0.266 RESID 64 (K): 2.738 0.480 ----- ----- ----- 0.740 RESID 65 (C): 0.985 0.122 ----- ----- ----- 0.003 RESID 66 (G): -5.940 ----- ----- ----- ----- 0.415 RESID 67 (E): -3.798 -0.345 ----- ----- ----- 0.015 RESID 68 (C): -2.484 0.314 ----- ----- ----- -1.086 RESID 69 (H): -1.808 -2.114 ----- ----- ----- -1.021 RESID 70 (K): 1.372 -0.186 ----- ----- ----- -0.495 DATA CS_STAT_INFO N RMS: 3.387 ppm Count: 64 Average Difference: 0.320 +/- 3.399 ppm DATA CS_STAT_INFO HA RMS: 0.862 ppm Count: 77 Average Difference: 0.364 +/- 0.786 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.030 ppm Count: 64 Average Difference: 0.299 +/- 0.993 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.383 0.385 RESID 3 (D): N 116.646 116.646 118.713 -2.067 RESID 3 (D): HA 4.570 4.570 4.482 0.088 RESID 3 (D): H 7.252 7.252 7.959 -0.707 RESID 4 (I): N 122.597 122.597 119.019 3.578 RESID 4 (I): HA 3.774 3.774 4.170 -0.396 RESID 4 (I): H 8.202 8.202 8.106 0.096 RESID 5 (V): N 127.035 127.035 123.781 3.254 RESID 5 (V): H 8.390 8.390 8.139 0.251 RESID 6 (F): N 129.504 129.504 125.709 3.795 RESID 6 (F): HA 5.079 5.079 4.764 0.315 RESID 6 (F): H 9.545 9.545 8.372 1.173 RESID 7 (K): N 125.467 125.467 125.224 0.243 RESID 7 (K): HA 4.457 4.457 4.307 0.150 RESID 7 (K): H 8.850 8.850 8.786 0.064 RESID 8 (A): N 124.878 124.878 128.412 -3.534 RESID 8 (A): HA 4.841 4.841 4.627 0.214 RESID 8 (A): H 8.255 8.255 8.204 0.051 RESID 9 (K): N 125.448 125.448 122.041 3.407 RESID 9 (K): HA 3.973 3.973 4.286 -0.313 RESID 9 (K): H 10.288 10.288 8.745 1.543 RESID 10 (N): N 113.783 113.783 116.342 -2.559 RESID 10 (N): HA 4.253 4.253 4.855 -0.602 RESID 10 (N): H 8.773 8.773 8.009 0.764 RESID 11 (G): N 110.396 110.396 107.535 2.861 RESID 11 (G): H 6.968 6.968 7.411 -0.443 RESID 12 (D): N 129.103 129.103 123.595 5.508 RESID 12 (D): HA 4.405 4.405 4.777 -0.372 RESID 12 (D): H 7.962 7.962 8.387 -0.425 RESID 13 (V): N 121.052 121.052 125.104 -4.052 RESID 13 (V): HA 4.274 4.274 4.466 -0.192 RESID 13 (V): H 8.620 8.620 7.971 0.649 RESID 14 (K): N 129.063 129.063 128.341 0.722 RESID 14 (K): HA 4.608 4.608 4.693 -0.085 RESID 14 (K): H 9.012 9.012 8.519 0.493 RESID 15 (F): N 127.819 127.819 123.979 3.840 RESID 15 (F): HA 5.681 5.681 5.092 0.589 RESID 15 (F): H 9.449 9.449 8.606 0.843 RESID 16 (P): HA 4.570 4.570 4.556 0.014 RESID 17 (H): N 132.614 132.614 125.936 6.678 RESID 17 (H): HA 0.817 0.817 3.801 -2.984 RESID 17 (H): H 6.540 6.540 8.203 -1.663 RESID 18 (K): N 118.133 118.133 119.351 -1.218 RESID 18 (K): HA 2.576 2.576 3.874 -1.298 RESID 18 (K): H 7.325 7.325 8.528 -1.203 RESID 19 (A): N 120.621 120.621 120.991 -0.370 RESID 19 (A): HA 3.396 3.396 4.139 -0.743 RESID 19 (A): H 7.014 7.014 8.355 -1.341 RESID 20 (H): N 116.674 116.674 116.342 0.332 RESID 20 (H): HA 2.492 2.492 4.445 -1.953 RESID 20 (H): H 6.376 6.376 8.050 -1.674 RESID 21 (Q): N 117.448 117.448 117.177 0.271 RESID 21 (Q): HA 4.064 4.064 4.225 -0.161 RESID 21 (Q): H 6.796 6.796 7.959 -1.163 RESID 22 (K): N 115.279 115.279 118.088 -2.809 RESID 22 (K): HA 4.016 4.016 4.321 -0.305 RESID 22 (K): H 6.578 6.578 7.715 -1.137 RESID 23 (A): N 120.362 120.362 122.179 -1.817 RESID 23 (A): HA 4.194 4.194 4.350 -0.156 RESID 23 (A): H 6.963 6.963 7.484 -0.521 RESID 24 (V): N 120.608 120.608 119.962 0.646 RESID 24 (V): HA 4.597 4.597 4.510 0.087 RESID 24 (V): H 8.369 8.369 7.578 0.791 RESID 25 (P): HA 4.774 4.774 4.287 0.487 RESID 26 (D): N 117.853 117.853 118.290 -0.437 RESID 26 (D): HA 5.078 5.078 4.583 0.495 RESID 26 (D): H 7.828 7.828 8.074 -0.246 RESID 27 (C): N 123.776 123.776 124.703 -0.927 RESID 27 (C): HA 4.964 4.964 4.496 0.468 RESID 27 (C): H 8.544 8.544 8.699 -0.155 RESID 28 (K): N 114.260 114.260 121.027 -6.767 RESID 28 (K): HA 3.497 3.497 4.230 -0.733 RESID 28 (K): H 8.062 8.062 8.042 0.020 RESID 29 (K): N 118.718 118.718 115.272 3.446 RESID 29 (K): HA 4.033 4.033 4.179 -0.146 RESID 29 (K): H 7.751 7.751 7.979 -0.228 RESID 30 (C): N 111.794 111.794 113.308 -1.514 RESID 30 (C): HA 4.640 4.640 4.502 0.138 RESID 30 (C): H 6.273 6.273 8.399 -2.126 RESID 31 (H): N 118.519 118.519 120.918 -2.399 RESID 31 (H): HA 3.065 3.065 4.905 -1.840 RESID 31 (H): H 7.120 7.120 8.671 -1.551 RESID 32 (E): N 125.364 125.364 121.753 3.611 RESID 32 (E): HA 3.696 3.696 4.183 -0.487 RESID 32 (E): H 7.986 7.986 8.228 -0.242 RESID 33 (K): N 115.015 115.015 117.702 -2.687 RESID 33 (K): HA 4.213 4.213 4.381 -0.168 RESID 33 (K): H 8.183 8.183 7.917 0.266 RESID 34 (G): N 107.428 107.428 109.340 -1.912 RESID 34 (G): H 6.624 6.624 7.542 -0.918 RESID 35 (P): HA 0.636 0.636 3.600 -2.964 RESID 36 (G): N 109.389 109.389 107.512 1.877 RESID 36 (G): H 3.873 3.873 7.661 -3.788 RESID 37 (K): N 116.850 116.850 119.968 -3.118 RESID 37 (K): HA 4.159 4.159 4.411 -0.252 RESID 37 (K): H 7.981 7.981 8.293 -0.312 RESID 38 (I): N 128.778 128.778 121.544 7.234 RESID 38 (I): HA 3.724 3.724 4.352 -0.628 RESID 38 (I): H 10.493 10.493 8.476 2.017 RESID 39 (E): N 130.536 130.536 128.150 2.386 RESID 39 (E): HA 4.018 4.018 4.149 -0.131 RESID 39 (E): H 8.595 8.595 9.166 -0.571 RESID 40 (G): N 113.068 113.068 113.883 -0.815 RESID 40 (G): H 9.115 9.115 8.208 0.907 RESID 41 (F): N 121.942 121.942 122.315 -0.373 RESID 41 (F): HA 4.300 4.300 4.282 0.018 RESID 41 (F): H 8.010 8.010 8.098 -0.088 RESID 42 (G): N 114.942 114.942 107.977 6.965 RESID 42 (G): H 5.768 5.768 6.205 -0.437 RESID 43 (K): N 122.844 122.844 118.492 4.352 RESID 43 (K): HA 2.302 2.302 2.873 -0.571 RESID 43 (K): H 8.884 8.884 8.309 0.575 RESID 44 (E): N 115.043 115.043 119.661 -4.618 RESID 44 (E): HA 3.044 3.044 3.788 -0.744 RESID 44 (E): H 7.923 7.923 7.938 -0.015 RESID 45 (M): N 118.080 118.080 118.353 -0.273 RESID 45 (M): HA 3.848 3.848 4.176 -0.328 RESID 45 (M): H 7.559 7.559 7.558 0.001 RESID 46 (A): N 122.871 122.871 120.160 2.711 RESID 46 (A): HA 3.960 3.960 3.773 0.187 RESID 46 (A): H 7.907 7.907 7.632 0.275 RESID 47 (H): N 113.174 113.174 115.712 -2.538 RESID 47 (H): HA 2.717 2.717 4.452 -1.735 RESID 47 (H): H 6.721 6.721 7.974 -1.253 RESID 48 (G): N 109.910 109.910 107.611 2.299 RESID 48 (G): H 6.697 6.697 8.145 -1.448 RESID 49 (K): N 125.155 125.155 121.332 3.823 RESID 49 (K): HA 3.718 3.718 4.170 -0.452 RESID 49 (K): H 8.725 8.725 8.420 0.305 RESID 50 (G): N 105.682 105.682 107.879 -2.197 RESID 50 (G): H 8.455 8.455 8.167 0.288 RESID 51 (C): N 110.903 110.903 117.578 -6.675 RESID 51 (C): HA 5.593 5.593 4.303 1.290 RESID 51 (C): H 6.640 6.640 7.543 -0.903 RESID 52 (K): N 120.482 120.482 120.836 -0.354 RESID 52 (K): HA 2.508 2.508 4.139 -1.631 RESID 52 (K): H 7.906 7.906 7.574 0.332 RESID 53 (G): N 102.630 102.630 107.495 -4.865 RESID 53 (G): H 8.549 8.549 7.974 0.575 RESID 54 (C): N 120.890 120.890 118.532 2.358 RESID 54 (C): HA 4.399 4.399 4.708 -0.309 RESID 54 (C): H 6.584 6.584 7.744 -1.160 RESID 55 (H): N 117.794 117.794 119.617 -1.823 RESID 55 (H): HA 3.710 3.710 4.856 -1.146 RESID 55 (H): H 5.404 5.404 7.720 -2.316 RESID 56 (E): N 116.823 116.823 120.458 -3.635 RESID 56 (E): HA 3.629 3.629 4.032 -0.403 RESID 56 (E): H 7.969 7.969 8.631 -0.662 RESID 57 (E): N 120.523 120.523 117.734 2.789 RESID 57 (E): HA 4.021 4.021 4.049 -0.028 RESID 57 (E): H 7.485 7.485 7.861 -0.376 RESID 58 (M): N 115.336 115.336 115.444 -0.108 RESID 58 (M): HA 4.352 4.352 4.472 -0.120 RESID 58 (M): H 8.866 8.866 7.621 1.245 RESID 59 (K): N 114.369 114.369 116.075 -1.706 RESID 59 (K): HA 3.713 3.713 4.008 -0.295 RESID 59 (K): H 7.691 7.691 8.239 -0.548 RESID 60 (K): N 118.488 118.488 119.640 -1.152 RESID 60 (K): HA 4.279 4.279 4.529 -0.250 RESID 60 (K): H 7.566 7.566 7.803 -0.237 RESID 61 (G): N 103.494 103.494 110.073 -6.579 RESID 61 (G): H 7.514 7.514 8.211 -0.697 RESID 62 (P): HA 3.927 3.927 4.497 -0.570 RESID 63 (T): N 109.032 109.032 113.319 -4.287 RESID 63 (T): HA 4.403 4.403 4.494 -0.091 RESID 63 (T): H 8.271 8.271 8.131 0.140 RESID 64 (K): N 124.136 124.136 121.295 2.841 RESID 64 (K): HA 5.116 5.116 4.701 0.415 RESID 64 (K): H 8.437 8.437 7.827 0.610 RESID 65 (C): N 118.006 118.006 116.976 1.030 RESID 65 (C): HA 4.769 4.769 4.646 0.123 RESID 65 (C): H 8.731 8.731 8.707 0.024 RESID 66 (G): N 101.862 101.862 107.967 -6.105 RESID 66 (G): H 8.809 8.809 8.480 0.329 RESID 67 (E): N 116.476 116.476 120.191 -3.715 RESID 67 (E): HA 4.161 4.161 4.377 -0.216 RESID 67 (E): H 7.694 7.694 7.637 0.057 RESID 68 (C): N 114.694 114.694 117.028 -2.334 RESID 68 (C): HA 4.703 4.703 4.419 0.284 RESID 68 (C): H 6.422 6.422 7.486 -1.064 RESID 69 (H): N 117.752 117.752 119.302 -1.550 RESID 69 (H): HA 2.740 2.740 4.811 -2.071 RESID 69 (H): H 6.901 6.901 7.961 -1.060 RESID 70 (K): N 123.740 123.740 121.915 1.825 RESID 70 (K): HA 4.240 4.240 4.473 -0.233 RESID 70 (K): H 7.214 7.214 7.765 -0.551 N HA C CA CB H RESID 3 (D): -2.067 0.088 ----- ----- ----- -0.707 RESID 4 (I): 3.578 -0.396 ----- ----- ----- 0.096 RESID 5 (V): 3.254 ----- ----- ----- ----- 0.251 RESID 6 (F): 3.795 0.315 ----- ----- ----- 1.173 RESID 7 (K): 0.243 0.150 ----- ----- ----- 0.064 RESID 8 (A): -3.534 0.214 ----- ----- ----- 0.051 RESID 9 (K): 3.407 -0.313 ----- ----- ----- 1.543 RESID 10 (N): -2.559 -0.602 ----- ----- ----- 0.764 RESID 11 (G): 2.861 ----- ----- ----- ----- -0.443 RESID 12 (D): 5.508 -0.372 ----- ----- ----- -0.425 RESID 13 (V): -4.052 -0.192 ----- ----- ----- 0.649 RESID 14 (K): 0.722 -0.085 ----- ----- ----- 0.493 RESID 15 (F): 3.840 0.589 ----- ----- ----- 0.843 RESID 16 (P): ----- 0.014 ----- ----- ----- ----- RESID 17 (H): 6.678 -2.984 ----- ----- ----- -1.663 RESID 18 (K): -1.218 -1.298 ----- ----- ----- -1.203 RESID 19 (A): -0.370 -0.743 ----- ----- ----- -1.341 RESID 20 (H): 0.332 -1.953 ----- ----- ----- -1.674 RESID 21 (Q): 0.271 -0.161 ----- ----- ----- -1.163 RESID 22 (K): -2.809 -0.305 ----- ----- ----- -1.137 RESID 23 (A): -1.817 -0.156 ----- ----- ----- -0.521 RESID 24 (V): 0.646 0.087 ----- ----- ----- 0.791 RESID 25 (P): ----- 0.487 ----- ----- ----- ----- RESID 26 (D): -0.437 0.495 ----- ----- ----- -0.246 RESID 27 (C): -0.927 0.468 ----- ----- ----- -0.155 RESID 28 (K): -6.767 -0.733 ----- ----- ----- 0.020 RESID 29 (K): 3.446 -0.146 ----- ----- ----- -0.228 RESID 30 (C): -1.514 0.138 ----- ----- ----- -2.126 RESID 31 (H): -2.399 -1.840 ----- ----- ----- -1.551 RESID 32 (E): 3.611 -0.487 ----- ----- ----- -0.242 RESID 33 (K): -2.687 -0.168 ----- ----- ----- 0.266 RESID 34 (G): -1.912 ----- ----- ----- ----- -0.918 RESID 35 (P): ----- -2.964 ----- ----- ----- ----- RESID 36 (G): 1.877 ----- ----- ----- ----- -3.788 RESID 37 (K): -3.118 -0.252 ----- ----- ----- -0.312 RESID 38 (I): 7.234 -0.628 ----- ----- ----- 2.017 RESID 39 (E): 2.386 -0.131 ----- ----- ----- -0.571 RESID 40 (G): -0.815 ----- ----- ----- ----- 0.907 RESID 41 (F): -0.373 0.018 ----- ----- ----- -0.088 RESID 42 (G): 6.965 ----- ----- ----- ----- -0.437 RESID 43 (K): 4.352 -0.571 ----- ----- ----- 0.575 RESID 44 (E): -4.618 -0.744 ----- ----- ----- -0.015 RESID 45 (M): -0.273 -0.328 ----- ----- ----- 0.001 RESID 46 (A): 2.711 0.187 ----- ----- ----- 0.275 RESID 47 (H): -2.538 -1.735 ----- ----- ----- -1.253 RESID 48 (G): 2.299 ----- ----- ----- ----- -1.448 RESID 49 (K): 3.823 -0.452 ----- ----- ----- 0.305 RESID 50 (G): -2.197 ----- ----- ----- ----- 0.288 RESID 51 (C): -6.675 1.290 ----- ----- ----- -0.903 RESID 52 (K): -0.354 -1.631 ----- ----- ----- 0.332 RESID 53 (G): -4.865 ----- ----- ----- ----- 0.575 RESID 54 (C): 2.358 -0.309 ----- ----- ----- -1.160 RESID 55 (H): -1.823 -1.146 ----- ----- ----- -2.316 RESID 56 (E): -3.635 -0.403 ----- ----- ----- -0.662 RESID 57 (E): 2.789 -0.028 ----- ----- ----- -0.376 RESID 58 (M): -0.108 -0.120 ----- ----- ----- 1.245 RESID 59 (K): -1.706 -0.295 ----- ----- ----- -0.548 RESID 60 (K): -1.152 -0.250 ----- ----- ----- -0.237 RESID 61 (G): -6.579 ----- ----- ----- ----- -0.697 RESID 62 (P): ----- -0.570 ----- ----- ----- ----- RESID 63 (T): -4.287 -0.091 ----- ----- ----- 0.140 RESID 64 (K): 2.841 0.415 ----- ----- ----- 0.610 RESID 65 (C): 1.030 0.123 ----- ----- ----- 0.024 RESID 66 (G): -6.105 ----- ----- ----- ----- 0.329 RESID 67 (E): -3.715 -0.216 ----- ----- ----- 0.057 RESID 68 (C): -2.334 0.284 ----- ----- ----- -1.064 RESID 69 (H): -1.550 -2.071 ----- ----- ----- -1.060 RESID 70 (K): 1.825 -0.233 ----- ----- ----- -0.551 DATA CS_STAT_INFO N RMS: 3.370 ppm Count: 64 Average Difference: 0.144 +/- 3.393 ppm DATA CS_STAT_INFO HA RMS: 0.858 ppm Count: 77 Average Difference: 0.367 +/- 0.781 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.009 ppm Count: 64 Average Difference: 0.290 +/- 0.974 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.581 0.187 RESID 3 (D): N 116.646 116.646 119.163 -2.517 RESID 3 (D): HA 4.570 4.570 4.495 0.075 RESID 3 (D): H 7.252 7.252 7.959 -0.707 RESID 4 (I): N 122.597 122.597 119.115 3.482 RESID 4 (I): HA 3.774 3.774 4.183 -0.409 RESID 4 (I): H 8.202 8.202 8.000 0.202 RESID 5 (V): N 127.035 127.035 124.254 2.781 RESID 5 (V): H 8.390 8.390 8.186 0.204 RESID 6 (F): N 129.504 129.504 126.384 3.120 RESID 6 (F): HA 5.079 5.079 4.747 0.332 RESID 6 (F): H 9.545 9.545 8.382 1.163 RESID 7 (K): N 125.467 125.467 126.269 -0.802 RESID 7 (K): HA 4.457 4.457 4.298 0.159 RESID 7 (K): H 8.850 8.850 8.744 0.106 RESID 8 (A): N 124.878 124.878 126.664 -1.786 RESID 8 (A): HA 4.841 4.841 4.762 0.079 RESID 8 (A): H 8.255 8.255 8.169 0.086 RESID 9 (K): N 125.448 125.448 121.109 4.339 RESID 9 (K): HA 3.973 3.973 4.300 -0.327 RESID 9 (K): H 10.288 10.288 8.883 1.405 RESID 10 (N): N 113.783 113.783 115.225 -1.442 RESID 10 (N): HA 4.253 4.253 4.786 -0.533 RESID 10 (N): H 8.773 8.773 7.828 0.945 RESID 11 (G): N 110.396 110.396 108.451 1.945 RESID 11 (G): H 6.968 6.968 7.483 -0.515 RESID 12 (D): N 129.103 129.103 123.476 5.627 RESID 12 (D): HA 4.405 4.405 4.756 -0.351 RESID 12 (D): H 7.962 7.962 8.385 -0.423 RESID 13 (V): N 121.052 121.052 125.388 -4.336 RESID 13 (V): HA 4.274 4.274 4.443 -0.169 RESID 13 (V): H 8.620 8.620 8.217 0.403 RESID 14 (K): N 129.063 129.063 128.343 0.720 RESID 14 (K): HA 4.608 4.608 4.691 -0.083 RESID 14 (K): H 9.012 9.012 8.467 0.545 RESID 15 (F): N 127.819 127.819 124.576 3.243 RESID 15 (F): HA 5.681 5.681 5.110 0.571 RESID 15 (F): H 9.449 9.449 8.531 0.918 RESID 16 (P): HA 4.570 4.570 4.515 0.055 RESID 17 (H): N 132.614 132.614 125.913 6.701 RESID 17 (H): HA 0.817 0.817 3.818 -3.001 RESID 17 (H): H 6.540 6.540 8.174 -1.634 RESID 18 (K): N 118.133 118.133 119.822 -1.689 RESID 18 (K): HA 2.576 2.576 4.003 -1.427 RESID 18 (K): H 7.325 7.325 8.360 -1.035 RESID 19 (A): N 120.621 120.621 119.902 0.719 RESID 19 (A): HA 3.396 3.396 4.124 -0.728 RESID 19 (A): H 7.014 7.014 7.922 -0.908 RESID 20 (H): N 116.674 116.674 118.099 -1.425 RESID 20 (H): HA 2.492 2.492 4.282 -1.790 RESID 20 (H): H 6.376 6.376 8.227 -1.851 RESID 21 (Q): N 117.448 117.448 116.670 0.778 RESID 21 (Q): HA 4.064 4.064 4.137 -0.073 RESID 21 (Q): H 6.796 6.796 7.802 -1.006 RESID 22 (K): N 115.279 115.279 117.514 -2.235 RESID 22 (K): HA 4.016 4.016 4.321 -0.305 RESID 22 (K): H 6.578 6.578 8.028 -1.450 RESID 23 (A): N 120.362 120.362 121.750 -1.388 RESID 23 (A): HA 4.194 4.194 4.356 -0.162 RESID 23 (A): H 6.963 6.963 7.515 -0.552 RESID 24 (V): N 120.608 120.608 119.659 0.949 RESID 24 (V): HA 4.597 4.597 4.436 0.161 RESID 24 (V): H 8.369 8.369 8.132 0.237 RESID 25 (P): HA 4.774 4.774 4.504 0.270 RESID 26 (D): N 117.853 117.853 121.102 -3.249 RESID 26 (D): HA 5.078 5.078 4.468 0.610 RESID 26 (D): H 7.828 7.828 8.527 -0.699 RESID 27 (C): N 123.776 123.776 124.075 -0.299 RESID 27 (C): HA 4.964 4.964 4.563 0.401 RESID 27 (C): H 8.544 8.544 8.710 -0.166 RESID 28 (K): N 114.260 114.260 121.799 -7.539 RESID 28 (K): HA 3.497 3.497 4.225 -0.728 RESID 28 (K): H 8.062 8.062 8.250 -0.188 RESID 29 (K): N 118.718 118.718 117.150 1.568 RESID 29 (K): HA 4.033 4.033 4.156 -0.123 RESID 29 (K): H 7.751 7.751 8.383 -0.632 RESID 30 (C): N 111.794 111.794 114.120 -2.326 RESID 30 (C): HA 4.640 4.640 4.608 0.032 RESID 30 (C): H 6.273 6.273 8.426 -2.153 RESID 31 (H): N 118.519 118.519 121.239 -2.720 RESID 31 (H): HA 3.065 3.065 4.911 -1.846 RESID 31 (H): H 7.120 7.120 8.629 -1.509 RESID 32 (E): N 125.364 125.364 121.609 3.755 RESID 32 (E): HA 3.696 3.696 4.207 -0.511 RESID 32 (E): H 7.986 7.986 8.288 -0.302 RESID 33 (K): N 115.015 115.015 119.157 -4.142 RESID 33 (K): HA 4.213 4.213 4.377 -0.164 RESID 33 (K): H 8.183 8.183 7.942 0.241 RESID 34 (G): N 107.428 107.428 109.468 -2.040 RESID 34 (G): H 6.624 6.624 7.672 -1.048 RESID 35 (P): HA 0.636 0.636 3.549 -2.913 RESID 36 (G): N 109.389 109.389 106.490 2.899 RESID 36 (G): H 3.873 3.873 8.425 -4.552 RESID 37 (K): N 116.850 116.850 121.237 -4.387 RESID 37 (K): HA 4.159 4.159 4.555 -0.396 RESID 37 (K): H 7.981 7.981 8.397 -0.416 RESID 38 (I): N 128.778 128.778 122.574 6.204 RESID 38 (I): HA 3.724 3.724 4.366 -0.642 RESID 38 (I): H 10.493 10.493 8.574 1.919 RESID 39 (E): N 130.536 130.536 127.451 3.085 RESID 39 (E): HA 4.018 4.018 4.154 -0.136 RESID 39 (E): H 8.595 8.595 9.098 -0.503 RESID 40 (G): N 113.068 113.068 113.609 -0.541 RESID 40 (G): H 9.115 9.115 8.462 0.653 RESID 41 (F): N 121.942 121.942 121.523 0.419 RESID 41 (F): HA 4.300 4.300 4.312 -0.012 RESID 41 (F): H 8.010 8.010 8.045 -0.035 RESID 42 (G): N 114.942 114.942 109.808 5.134 RESID 42 (G): H 5.768 5.768 6.472 -0.704 RESID 43 (K): N 122.844 122.844 118.815 4.029 RESID 43 (K): HA 2.302 2.302 2.988 -0.686 RESID 43 (K): H 8.884 8.884 8.421 0.463 RESID 44 (E): N 115.043 115.043 119.519 -4.476 RESID 44 (E): HA 3.044 3.044 3.807 -0.763 RESID 44 (E): H 7.923 7.923 8.065 -0.142 RESID 45 (M): N 118.080 118.080 118.163 -0.083 RESID 45 (M): HA 3.848 3.848 4.165 -0.317 RESID 45 (M): H 7.559 7.559 7.803 -0.244 RESID 46 (A): N 122.871 122.871 120.365 2.506 RESID 46 (A): HA 3.960 3.960 3.670 0.290 RESID 46 (A): H 7.907 7.907 7.376 0.531 RESID 47 (H): N 113.174 113.174 115.366 -2.192 RESID 47 (H): HA 2.717 2.717 4.484 -1.767 RESID 47 (H): H 6.721 6.721 8.322 -1.601 RESID 48 (G): N 109.910 109.910 107.489 2.421 RESID 48 (G): H 6.697 6.697 7.967 -1.270 RESID 49 (K): N 125.155 125.155 122.032 3.123 RESID 49 (K): HA 3.718 3.718 4.208 -0.490 RESID 49 (K): H 8.725 8.725 8.312 0.413 RESID 50 (G): N 105.682 105.682 107.940 -2.258 RESID 50 (G): H 8.455 8.455 7.893 0.562 RESID 51 (C): N 110.903 110.903 117.688 -6.785 RESID 51 (C): HA 5.593 5.593 4.240 1.353 RESID 51 (C): H 6.640 6.640 7.540 -0.900 RESID 52 (K): N 120.482 120.482 120.247 0.235 RESID 52 (K): HA 2.508 2.508 4.184 -1.676 RESID 52 (K): H 7.906 7.906 7.580 0.326 RESID 53 (G): N 102.630 102.630 108.396 -5.766 RESID 53 (G): H 8.549 8.549 8.014 0.535 RESID 54 (C): N 120.890 120.890 119.756 1.134 RESID 54 (C): HA 4.399 4.399 5.081 -0.682 RESID 54 (C): H 6.584 6.584 8.168 -1.584 RESID 55 (H): N 117.794 117.794 119.637 -1.843 RESID 55 (H): HA 3.710 3.710 4.725 -1.015 RESID 55 (H): H 5.404 5.404 7.577 -2.172 RESID 56 (E): N 116.823 116.823 120.550 -3.727 RESID 56 (E): HA 3.629 3.629 4.024 -0.395 RESID 56 (E): H 7.969 7.969 8.387 -0.418 RESID 57 (E): N 120.523 120.523 118.340 2.183 RESID 57 (E): HA 4.021 4.021 4.082 -0.061 RESID 57 (E): H 7.485 7.485 7.923 -0.438 RESID 58 (M): N 115.336 115.336 116.488 -1.152 RESID 58 (M): HA 4.352 4.352 4.493 -0.141 RESID 58 (M): H 8.866 8.866 7.770 1.096 RESID 59 (K): N 114.369 114.369 118.426 -4.057 RESID 59 (K): HA 3.713 3.713 4.027 -0.314 RESID 59 (K): H 7.691 7.691 7.530 0.161 RESID 60 (K): N 118.488 118.488 119.272 -0.784 RESID 60 (K): HA 4.279 4.279 4.490 -0.211 RESID 60 (K): H 7.566 7.566 7.703 -0.137 RESID 61 (G): N 103.494 103.494 110.063 -6.569 RESID 61 (G): H 7.514 7.514 8.309 -0.795 RESID 62 (P): HA 3.927 3.927 4.703 -0.776 RESID 63 (T): N 109.032 109.032 114.718 -5.686 RESID 63 (T): HA 4.403 4.403 4.463 -0.060 RESID 63 (T): H 8.271 8.271 8.131 0.140 RESID 64 (K): N 124.136 124.136 121.860 2.276 RESID 64 (K): HA 5.116 5.116 4.624 0.492 RESID 64 (K): H 8.437 8.437 7.610 0.827 RESID 65 (C): N 118.006 118.006 117.188 0.818 RESID 65 (C): HA 4.769 4.769 4.608 0.161 RESID 65 (C): H 8.731 8.731 8.625 0.106 RESID 66 (G): N 101.862 101.862 107.723 -5.861 RESID 66 (G): H 8.809 8.809 8.107 0.702 RESID 67 (E): N 116.476 116.476 118.980 -2.504 RESID 67 (E): HA 4.161 4.161 4.449 -0.288 RESID 67 (E): H 7.694 7.694 7.573 0.121 RESID 68 (C): N 114.694 114.694 116.945 -2.251 RESID 68 (C): HA 4.703 4.703 4.415 0.288 RESID 68 (C): H 6.422 6.422 7.463 -1.041 RESID 69 (H): N 117.752 117.752 119.701 -1.949 RESID 69 (H): HA 2.740 2.740 4.893 -2.152 RESID 69 (H): H 6.901 6.901 7.933 -1.032 RESID 70 (K): N 123.740 123.740 122.392 1.348 RESID 70 (K): HA 4.240 4.240 4.423 -0.183 RESID 70 (K): H 7.214 7.214 7.764 -0.550 N HA C CA CB H RESID 3 (D): -2.517 0.075 ----- ----- ----- -0.707 RESID 4 (I): 3.482 -0.409 ----- ----- ----- 0.202 RESID 5 (V): 2.781 ----- ----- ----- ----- 0.204 RESID 6 (F): 3.120 0.332 ----- ----- ----- 1.163 RESID 7 (K): -0.802 0.159 ----- ----- ----- 0.106 RESID 8 (A): -1.786 0.079 ----- ----- ----- 0.086 RESID 9 (K): 4.339 -0.327 ----- ----- ----- 1.405 RESID 10 (N): -1.442 -0.533 ----- ----- ----- 0.945 RESID 11 (G): 1.945 ----- ----- ----- ----- -0.515 RESID 12 (D): 5.627 -0.351 ----- ----- ----- -0.423 RESID 13 (V): -4.336 -0.169 ----- ----- ----- 0.403 RESID 14 (K): 0.720 -0.083 ----- ----- ----- 0.545 RESID 15 (F): 3.243 0.571 ----- ----- ----- 0.918 RESID 16 (P): ----- 0.055 ----- ----- ----- ----- RESID 17 (H): 6.701 -3.001 ----- ----- ----- -1.634 RESID 18 (K): -1.689 -1.427 ----- ----- ----- -1.035 RESID 19 (A): 0.719 -0.728 ----- ----- ----- -0.908 RESID 20 (H): -1.425 -1.790 ----- ----- ----- -1.851 RESID 21 (Q): 0.778 -0.073 ----- ----- ----- -1.006 RESID 22 (K): -2.235 -0.305 ----- ----- ----- -1.450 RESID 23 (A): -1.388 -0.162 ----- ----- ----- -0.552 RESID 24 (V): 0.949 0.161 ----- ----- ----- 0.237 RESID 25 (P): ----- 0.270 ----- ----- ----- ----- RESID 26 (D): -3.249 0.610 ----- ----- ----- -0.699 RESID 27 (C): -0.299 0.401 ----- ----- ----- -0.166 RESID 28 (K): -7.539 -0.728 ----- ----- ----- -0.188 RESID 29 (K): 1.568 -0.123 ----- ----- ----- -0.632 RESID 30 (C): -2.326 0.032 ----- ----- ----- -2.153 RESID 31 (H): -2.720 -1.846 ----- ----- ----- -1.509 RESID 32 (E): 3.755 -0.511 ----- ----- ----- -0.302 RESID 33 (K): -4.142 -0.164 ----- ----- ----- 0.241 RESID 34 (G): -2.040 ----- ----- ----- ----- -1.048 RESID 35 (P): ----- -2.913 ----- ----- ----- ----- RESID 36 (G): 2.899 ----- ----- ----- ----- -4.552 RESID 37 (K): -4.387 -0.396 ----- ----- ----- -0.416 RESID 38 (I): 6.204 -0.642 ----- ----- ----- 1.919 RESID 39 (E): 3.085 -0.136 ----- ----- ----- -0.503 RESID 40 (G): -0.541 ----- ----- ----- ----- 0.653 RESID 41 (F): 0.419 -0.012 ----- ----- ----- -0.035 RESID 42 (G): 5.134 ----- ----- ----- ----- -0.704 RESID 43 (K): 4.029 -0.686 ----- ----- ----- 0.463 RESID 44 (E): -4.476 -0.763 ----- ----- ----- -0.142 RESID 45 (M): -0.083 -0.317 ----- ----- ----- -0.244 RESID 46 (A): 2.506 0.290 ----- ----- ----- 0.531 RESID 47 (H): -2.192 -1.767 ----- ----- ----- -1.601 RESID 48 (G): 2.421 ----- ----- ----- ----- -1.270 RESID 49 (K): 3.123 -0.490 ----- ----- ----- 0.413 RESID 50 (G): -2.258 ----- ----- ----- ----- 0.562 RESID 51 (C): -6.785 1.353 ----- ----- ----- -0.900 RESID 52 (K): 0.235 -1.676 ----- ----- ----- 0.326 RESID 53 (G): -5.766 ----- ----- ----- ----- 0.535 RESID 54 (C): 1.134 -0.682 ----- ----- ----- -1.584 RESID 55 (H): -1.843 -1.015 ----- ----- ----- -2.172 RESID 56 (E): -3.727 -0.395 ----- ----- ----- -0.418 RESID 57 (E): 2.183 -0.061 ----- ----- ----- -0.438 RESID 58 (M): -1.152 -0.141 ----- ----- ----- 1.096 RESID 59 (K): -4.057 -0.314 ----- ----- ----- 0.161 RESID 60 (K): -0.784 -0.211 ----- ----- ----- -0.137 RESID 61 (G): -6.569 ----- ----- ----- ----- -0.795 RESID 62 (P): ----- -0.776 ----- ----- ----- ----- RESID 63 (T): -5.686 -0.060 ----- ----- ----- 0.140 RESID 64 (K): 2.276 0.492 ----- ----- ----- 0.827 RESID 65 (C): 0.818 0.161 ----- ----- ----- 0.106 RESID 66 (G): -5.861 ----- ----- ----- ----- 0.702 RESID 67 (E): -2.504 -0.288 ----- ----- ----- 0.121 RESID 68 (C): -2.251 0.288 ----- ----- ----- -1.041 RESID 69 (H): -1.949 -2.152 ----- ----- ----- -1.032 RESID 70 (K): 1.348 -0.183 ----- ----- ----- -0.550 DATA CS_STAT_INFO N RMS: 3.371 ppm Count: 64 Average Difference: 0.395 +/- 3.374 ppm DATA CS_STAT_INFO HA RMS: 0.864 ppm Count: 77 Average Difference: 0.376 +/- 0.783 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.064 ppm Count: 64 Average Difference: 0.317 +/- 1.024 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.610 0.158 RESID 3 (D): N 116.646 116.646 118.645 -1.999 RESID 3 (D): HA 4.570 4.570 4.478 0.092 RESID 3 (D): H 7.252 7.252 7.983 -0.731 RESID 4 (I): N 122.597 122.597 118.935 3.662 RESID 4 (I): HA 3.774 3.774 4.150 -0.376 RESID 4 (I): H 8.202 8.202 8.127 0.075 RESID 5 (V): N 127.035 127.035 124.256 2.779 RESID 5 (V): H 8.390 8.390 8.169 0.221 RESID 6 (F): N 129.504 129.504 125.609 3.895 RESID 6 (F): HA 5.079 5.079 4.726 0.353 RESID 6 (F): H 9.545 9.545 8.335 1.210 RESID 7 (K): N 125.467 125.467 124.351 1.116 RESID 7 (K): HA 4.457 4.457 4.292 0.165 RESID 7 (K): H 8.850 8.850 8.813 0.037 RESID 8 (A): N 124.878 124.878 128.549 -3.671 RESID 8 (A): HA 4.841 4.841 4.728 0.113 RESID 8 (A): H 8.255 8.255 8.168 0.087 RESID 9 (K): N 125.448 125.448 121.338 4.110 RESID 9 (K): HA 3.973 3.973 4.309 -0.336 RESID 9 (K): H 10.288 10.288 8.789 1.499 RESID 10 (N): N 113.783 113.783 116.390 -2.607 RESID 10 (N): HA 4.253 4.253 4.866 -0.613 RESID 10 (N): H 8.773 8.773 8.035 0.738 RESID 11 (G): N 110.396 110.396 107.787 2.609 RESID 11 (G): H 6.968 6.968 7.461 -0.493 RESID 12 (D): N 129.103 129.103 123.596 5.507 RESID 12 (D): HA 4.405 4.405 4.673 -0.268 RESID 12 (D): H 7.962 7.962 8.434 -0.472 RESID 13 (V): N 121.052 121.052 124.506 -3.454 RESID 13 (V): HA 4.274 4.274 4.447 -0.173 RESID 13 (V): H 8.620 8.620 7.958 0.662 RESID 14 (K): N 129.063 129.063 127.911 1.152 RESID 14 (K): HA 4.608 4.608 4.529 0.079 RESID 14 (K): H 9.012 9.012 8.385 0.627 RESID 15 (F): N 127.819 127.819 125.061 2.758 RESID 15 (F): HA 5.681 5.681 5.088 0.593 RESID 15 (F): H 9.449 9.449 8.407 1.042 RESID 16 (P): HA 4.570 4.570 4.731 -0.161 RESID 17 (H): N 132.614 132.614 126.041 6.573 RESID 17 (H): HA 0.817 0.817 3.785 -2.968 RESID 17 (H): H 6.540 6.540 8.109 -1.569 RESID 18 (K): N 118.133 118.133 119.760 -1.627 RESID 18 (K): HA 2.576 2.576 3.974 -1.398 RESID 18 (K): H 7.325 7.325 8.343 -1.018 RESID 19 (A): N 120.621 120.621 119.716 0.905 RESID 19 (A): HA 3.396 3.396 4.133 -0.737 RESID 19 (A): H 7.014 7.014 7.990 -0.976 RESID 20 (H): N 116.674 116.674 116.751 -0.077 RESID 20 (H): HA 2.492 2.492 4.364 -1.872 RESID 20 (H): H 6.376 6.376 8.269 -1.893 RESID 21 (Q): N 117.448 117.448 116.570 0.878 RESID 21 (Q): HA 4.064 4.064 4.162 -0.098 RESID 21 (Q): H 6.796 6.796 7.430 -0.634 RESID 22 (K): N 115.279 115.279 117.679 -2.400 RESID 22 (K): HA 4.016 4.016 4.350 -0.334 RESID 22 (K): H 6.578 6.578 7.889 -1.311 RESID 23 (A): N 120.362 120.362 121.782 -1.420 RESID 23 (A): HA 4.194 4.194 4.295 -0.101 RESID 23 (A): H 6.963 6.963 7.618 -0.655 RESID 24 (V): N 120.608 120.608 119.384 1.224 RESID 24 (V): HA 4.597 4.597 4.462 0.135 RESID 24 (V): H 8.369 8.369 7.540 0.829 RESID 25 (P): HA 4.774 4.774 4.492 0.282 RESID 26 (D): N 117.853 117.853 120.825 -2.972 RESID 26 (D): HA 5.078 5.078 4.474 0.604 RESID 26 (D): H 7.828 7.828 8.441 -0.613 RESID 27 (C): N 123.776 123.776 124.719 -0.943 RESID 27 (C): HA 4.964 4.964 4.518 0.446 RESID 27 (C): H 8.544 8.544 8.756 -0.212 RESID 28 (K): N 114.260 114.260 121.423 -7.163 RESID 28 (K): HA 3.497 3.497 4.269 -0.772 RESID 28 (K): H 8.062 8.062 8.133 -0.071 RESID 29 (K): N 118.718 118.718 117.861 0.857 RESID 29 (K): HA 4.033 4.033 4.144 -0.111 RESID 29 (K): H 7.751 7.751 7.941 -0.190 RESID 30 (C): N 111.794 111.794 113.831 -2.037 RESID 30 (C): HA 4.640 4.640 4.500 0.140 RESID 30 (C): H 6.273 6.273 8.449 -2.176 RESID 31 (H): N 118.519 118.519 121.085 -2.566 RESID 31 (H): HA 3.065 3.065 4.877 -1.812 RESID 31 (H): H 7.120 7.120 8.725 -1.605 RESID 32 (E): N 125.364 125.364 123.293 2.071 RESID 32 (E): HA 3.696 3.696 4.264 -0.568 RESID 32 (E): H 7.986 7.986 8.408 -0.422 RESID 33 (K): N 115.015 115.015 119.470 -4.455 RESID 33 (K): HA 4.213 4.213 4.419 -0.206 RESID 33 (K): H 8.183 8.183 7.872 0.311 RESID 34 (G): N 107.428 107.428 109.291 -1.863 RESID 34 (G): H 6.624 6.624 7.559 -0.935 RESID 35 (P): HA 0.636 0.636 3.432 -2.796 RESID 36 (G): N 109.389 109.389 108.715 0.674 RESID 36 (G): H 3.873 3.873 6.831 -2.958 RESID 37 (K): N 116.850 116.850 119.962 -3.112 RESID 37 (K): HA 4.159 4.159 4.301 -0.142 RESID 37 (K): H 7.981 7.981 8.344 -0.363 RESID 38 (I): N 128.778 128.778 123.382 5.396 RESID 38 (I): HA 3.724 3.724 4.327 -0.603 RESID 38 (I): H 10.493 10.493 8.490 2.003 RESID 39 (E): N 130.536 130.536 128.770 1.766 RESID 39 (E): HA 4.018 4.018 4.242 -0.224 RESID 39 (E): H 8.595 8.595 9.100 -0.505 RESID 40 (G): N 113.068 113.068 114.388 -1.320 RESID 40 (G): H 9.115 9.115 8.460 0.655 RESID 41 (F): N 121.942 121.942 121.416 0.526 RESID 41 (F): HA 4.300 4.300 4.405 -0.105 RESID 41 (F): H 8.010 8.010 7.798 0.212 RESID 42 (G): N 114.942 114.942 108.590 6.352 RESID 42 (G): H 5.768 5.768 6.326 -0.558 RESID 43 (K): N 122.844 122.844 118.501 4.343 RESID 43 (K): HA 2.302 2.302 2.923 -0.621 RESID 43 (K): H 8.884 8.884 8.379 0.505 RESID 44 (E): N 115.043 115.043 119.829 -4.786 RESID 44 (E): HA 3.044 3.044 3.773 -0.729 RESID 44 (E): H 7.923 7.923 7.947 -0.025 RESID 45 (M): N 118.080 118.080 118.512 -0.432 RESID 45 (M): HA 3.848 3.848 4.081 -0.233 RESID 45 (M): H 7.559 7.559 7.561 -0.002 RESID 46 (A): N 122.871 122.871 120.111 2.760 RESID 46 (A): HA 3.960 3.960 3.691 0.269 RESID 46 (A): H 7.907 7.907 7.307 0.600 RESID 47 (H): N 113.174 113.174 115.993 -2.819 RESID 47 (H): HA 2.717 2.717 4.422 -1.705 RESID 47 (H): H 6.721 6.721 8.108 -1.387 RESID 48 (G): N 109.910 109.910 107.795 2.115 RESID 48 (G): H 6.697 6.697 8.271 -1.574 RESID 49 (K): N 125.155 125.155 121.069 4.086 RESID 49 (K): HA 3.718 3.718 4.176 -0.458 RESID 49 (K): H 8.725 8.725 8.379 0.346 RESID 50 (G): N 105.682 105.682 107.595 -1.913 RESID 50 (G): H 8.455 8.455 8.127 0.328 RESID 51 (C): N 110.903 110.903 117.326 -6.423 RESID 51 (C): HA 5.593 5.593 4.290 1.303 RESID 51 (C): H 6.640 6.640 7.529 -0.889 RESID 52 (K): N 120.482 120.482 120.571 -0.089 RESID 52 (K): HA 2.508 2.508 4.169 -1.661 RESID 52 (K): H 7.906 7.906 7.552 0.354 RESID 53 (G): N 102.630 102.630 107.657 -5.027 RESID 53 (G): H 8.549 8.549 7.948 0.601 RESID 54 (C): N 120.890 120.890 118.613 2.277 RESID 54 (C): HA 4.399 4.399 4.708 -0.309 RESID 54 (C): H 6.584 6.584 7.820 -1.236 RESID 55 (H): N 117.794 117.794 119.625 -1.831 RESID 55 (H): HA 3.710 3.710 4.816 -1.106 RESID 55 (H): H 5.404 5.404 7.662 -2.258 RESID 56 (E): N 116.823 116.823 120.522 -3.699 RESID 56 (E): HA 3.629 3.629 4.019 -0.390 RESID 56 (E): H 7.969 7.969 8.619 -0.650 RESID 57 (E): N 120.523 120.523 117.036 3.487 RESID 57 (E): HA 4.021 4.021 4.051 -0.030 RESID 57 (E): H 7.485 7.485 7.929 -0.444 RESID 58 (M): N 115.336 115.336 115.245 0.091 RESID 58 (M): HA 4.352 4.352 4.508 -0.156 RESID 58 (M): H 8.866 8.866 7.797 1.069 RESID 59 (K): N 114.369 114.369 117.237 -2.868 RESID 59 (K): HA 3.713 3.713 4.049 -0.336 RESID 59 (K): H 7.691 7.691 8.185 -0.494 RESID 60 (K): N 118.488 118.488 119.483 -0.995 RESID 60 (K): HA 4.279 4.279 4.538 -0.259 RESID 60 (K): H 7.566 7.566 7.713 -0.147 RESID 61 (G): N 103.494 103.494 110.680 -7.186 RESID 61 (G): H 7.514 7.514 8.314 -0.800 RESID 62 (P): HA 3.927 3.927 4.553 -0.626 RESID 63 (T): N 109.032 109.032 114.866 -5.834 RESID 63 (T): HA 4.403 4.403 4.447 -0.044 RESID 63 (T): H 8.271 8.271 8.101 0.170 RESID 64 (K): N 124.136 124.136 121.174 2.962 RESID 64 (K): HA 5.116 5.116 4.712 0.404 RESID 64 (K): H 8.437 8.437 7.488 0.949 RESID 65 (C): N 118.006 118.006 117.304 0.702 RESID 65 (C): HA 4.769 4.769 4.606 0.163 RESID 65 (C): H 8.731 8.731 8.605 0.126 RESID 66 (G): N 101.862 101.862 107.943 -6.081 RESID 66 (G): H 8.809 8.809 8.436 0.373 RESID 67 (E): N 116.476 116.476 120.219 -3.743 RESID 67 (E): HA 4.161 4.161 4.380 -0.219 RESID 67 (E): H 7.694 7.694 7.653 0.041 RESID 68 (C): N 114.694 114.694 116.850 -2.156 RESID 68 (C): HA 4.703 4.703 4.410 0.293 RESID 68 (C): H 6.422 6.422 7.460 -1.038 RESID 69 (H): N 117.752 117.752 119.642 -1.890 RESID 69 (H): HA 2.740 2.740 4.892 -2.152 RESID 69 (H): H 6.901 6.901 7.917 -1.016 RESID 70 (K): N 123.740 123.740 122.129 1.611 RESID 70 (K): HA 4.240 4.240 4.383 -0.143 RESID 70 (K): H 7.214 7.214 7.658 -0.444 N HA C CA CB H RESID 3 (D): -1.999 0.092 ----- ----- ----- -0.731 RESID 4 (I): 3.662 -0.376 ----- ----- ----- 0.075 RESID 5 (V): 2.779 ----- ----- ----- ----- 0.221 RESID 6 (F): 3.895 0.353 ----- ----- ----- 1.210 RESID 7 (K): 1.116 0.165 ----- ----- ----- 0.037 RESID 8 (A): -3.671 0.113 ----- ----- ----- 0.087 RESID 9 (K): 4.110 -0.336 ----- ----- ----- 1.499 RESID 10 (N): -2.607 -0.613 ----- ----- ----- 0.738 RESID 11 (G): 2.609 ----- ----- ----- ----- -0.493 RESID 12 (D): 5.507 -0.268 ----- ----- ----- -0.472 RESID 13 (V): -3.454 -0.173 ----- ----- ----- 0.662 RESID 14 (K): 1.152 0.079 ----- ----- ----- 0.627 RESID 15 (F): 2.758 0.593 ----- ----- ----- 1.042 RESID 16 (P): ----- -0.161 ----- ----- ----- ----- RESID 17 (H): 6.573 -2.968 ----- ----- ----- -1.569 RESID 18 (K): -1.627 -1.398 ----- ----- ----- -1.018 RESID 19 (A): 0.905 -0.737 ----- ----- ----- -0.976 RESID 20 (H): -0.077 -1.872 ----- ----- ----- -1.893 RESID 21 (Q): 0.878 -0.098 ----- ----- ----- -0.634 RESID 22 (K): -2.400 -0.334 ----- ----- ----- -1.311 RESID 23 (A): -1.420 -0.101 ----- ----- ----- -0.655 RESID 24 (V): 1.224 0.135 ----- ----- ----- 0.829 RESID 25 (P): ----- 0.282 ----- ----- ----- ----- RESID 26 (D): -2.972 0.604 ----- ----- ----- -0.613 RESID 27 (C): -0.943 0.446 ----- ----- ----- -0.212 RESID 28 (K): -7.163 -0.772 ----- ----- ----- -0.071 RESID 29 (K): 0.857 -0.111 ----- ----- ----- -0.190 RESID 30 (C): -2.037 0.140 ----- ----- ----- -2.176 RESID 31 (H): -2.566 -1.812 ----- ----- ----- -1.605 RESID 32 (E): 2.071 -0.568 ----- ----- ----- -0.422 RESID 33 (K): -4.455 -0.206 ----- ----- ----- 0.311 RESID 34 (G): -1.863 ----- ----- ----- ----- -0.935 RESID 35 (P): ----- -2.796 ----- ----- ----- ----- RESID 36 (G): 0.674 ----- ----- ----- ----- -2.958 RESID 37 (K): -3.112 -0.142 ----- ----- ----- -0.363 RESID 38 (I): 5.396 -0.603 ----- ----- ----- 2.003 RESID 39 (E): 1.766 -0.224 ----- ----- ----- -0.505 RESID 40 (G): -1.320 ----- ----- ----- ----- 0.655 RESID 41 (F): 0.526 -0.105 ----- ----- ----- 0.212 RESID 42 (G): 6.352 ----- ----- ----- ----- -0.558 RESID 43 (K): 4.343 -0.621 ----- ----- ----- 0.505 RESID 44 (E): -4.786 -0.729 ----- ----- ----- -0.025 RESID 45 (M): -0.432 -0.233 ----- ----- ----- -0.002 RESID 46 (A): 2.760 0.269 ----- ----- ----- 0.600 RESID 47 (H): -2.819 -1.705 ----- ----- ----- -1.387 RESID 48 (G): 2.115 ----- ----- ----- ----- -1.574 RESID 49 (K): 4.086 -0.458 ----- ----- ----- 0.346 RESID 50 (G): -1.913 ----- ----- ----- ----- 0.328 RESID 51 (C): -6.423 1.303 ----- ----- ----- -0.889 RESID 52 (K): -0.089 -1.661 ----- ----- ----- 0.354 RESID 53 (G): -5.027 ----- ----- ----- ----- 0.601 RESID 54 (C): 2.277 -0.309 ----- ----- ----- -1.236 RESID 55 (H): -1.831 -1.106 ----- ----- ----- -2.258 RESID 56 (E): -3.699 -0.390 ----- ----- ----- -0.650 RESID 57 (E): 3.487 -0.030 ----- ----- ----- -0.444 RESID 58 (M): 0.091 -0.156 ----- ----- ----- 1.069 RESID 59 (K): -2.868 -0.336 ----- ----- ----- -0.494 RESID 60 (K): -0.995 -0.259 ----- ----- ----- -0.147 RESID 61 (G): -7.186 ----- ----- ----- ----- -0.800 RESID 62 (P): ----- -0.626 ----- ----- ----- ----- RESID 63 (T): -5.834 -0.044 ----- ----- ----- 0.170 RESID 64 (K): 2.962 0.404 ----- ----- ----- 0.949 RESID 65 (C): 0.702 0.163 ----- ----- ----- 0.126 RESID 66 (G): -6.081 ----- ----- ----- ----- 0.373 RESID 67 (E): -3.743 -0.219 ----- ----- ----- 0.041 RESID 68 (C): -2.156 0.293 ----- ----- ----- -1.038 RESID 69 (H): -1.890 -2.152 ----- ----- ----- -1.016 RESID 70 (K): 1.611 -0.143 ----- ----- ----- -0.444 DATA CS_STAT_INFO N RMS: 3.372 ppm Count: 64 Average Difference: 0.347 +/- 3.380 ppm DATA CS_STAT_INFO HA RMS: 0.850 ppm Count: 77 Average Difference: 0.363 +/- 0.774 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.973 ppm Count: 64 Average Difference: 0.267 +/- 0.943 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.422 0.346 RESID 3 (D): N 116.646 116.646 117.724 -1.078 RESID 3 (D): HA 4.570 4.570 4.455 0.115 RESID 3 (D): H 7.252 7.252 7.961 -0.709 RESID 4 (I): N 122.597 122.597 118.768 3.829 RESID 4 (I): HA 3.774 3.774 4.121 -0.347 RESID 4 (I): H 8.202 8.202 8.175 0.027 RESID 5 (V): N 127.035 127.035 124.349 2.686 RESID 5 (V): H 8.390 8.390 8.213 0.177 RESID 6 (F): N 129.504 129.504 126.001 3.503 RESID 6 (F): HA 5.079 5.079 4.707 0.372 RESID 6 (F): H 9.545 9.545 8.199 1.346 RESID 7 (K): N 125.467 125.467 124.714 0.753 RESID 7 (K): HA 4.457 4.457 4.366 0.091 RESID 7 (K): H 8.850 8.850 8.852 -0.002 RESID 8 (A): N 124.878 124.878 128.319 -3.441 RESID 8 (A): HA 4.841 4.841 4.717 0.124 RESID 8 (A): H 8.255 8.255 8.236 0.019 RESID 9 (K): N 125.448 125.448 121.950 3.498 RESID 9 (K): HA 3.973 3.973 4.285 -0.312 RESID 9 (K): H 10.288 10.288 8.766 1.522 RESID 10 (N): N 113.783 113.783 116.394 -2.611 RESID 10 (N): HA 4.253 4.253 4.861 -0.608 RESID 10 (N): H 8.773 8.773 8.039 0.734 RESID 11 (G): N 110.396 110.396 107.714 2.682 RESID 11 (G): H 6.968 6.968 7.391 -0.423 RESID 12 (D): N 129.103 129.103 122.968 6.135 RESID 12 (D): HA 4.405 4.405 4.687 -0.282 RESID 12 (D): H 7.962 7.962 8.426 -0.464 RESID 13 (V): N 121.052 121.052 123.241 -2.189 RESID 13 (V): HA 4.274 4.274 4.512 -0.238 RESID 13 (V): H 8.620 8.620 8.012 0.608 RESID 14 (K): N 129.063 129.063 127.858 1.205 RESID 14 (K): HA 4.608 4.608 4.538 0.070 RESID 14 (K): H 9.012 9.012 8.511 0.501 RESID 15 (F): N 127.819 127.819 124.957 2.862 RESID 15 (F): HA 5.681 5.681 5.088 0.593 RESID 15 (F): H 9.449 9.449 8.399 1.050 RESID 16 (P): HA 4.570 4.570 4.692 -0.122 RESID 17 (H): N 132.614 132.614 125.660 6.954 RESID 17 (H): HA 0.817 0.817 3.757 -2.940 RESID 17 (H): H 6.540 6.540 8.010 -1.470 RESID 18 (K): N 118.133 118.133 119.681 -1.548 RESID 18 (K): HA 2.576 2.576 4.001 -1.425 RESID 18 (K): H 7.325 7.325 8.391 -1.066 RESID 19 (A): N 120.621 120.621 119.795 0.826 RESID 19 (A): HA 3.396 3.396 4.128 -0.732 RESID 19 (A): H 7.014 7.014 7.965 -0.951 RESID 20 (H): N 116.674 116.674 116.790 -0.116 RESID 20 (H): HA 2.492 2.492 4.360 -1.868 RESID 20 (H): H 6.376 6.376 8.341 -1.965 RESID 21 (Q): N 117.448 117.448 117.024 0.424 RESID 21 (Q): HA 4.064 4.064 4.147 -0.083 RESID 21 (Q): H 6.796 6.796 7.501 -0.705 RESID 22 (K): N 115.279 115.279 118.204 -2.925 RESID 22 (K): HA 4.016 4.016 4.317 -0.301 RESID 22 (K): H 6.578 6.578 7.933 -1.355 RESID 23 (A): N 120.362 120.362 122.120 -1.758 RESID 23 (A): HA 4.194 4.194 4.350 -0.156 RESID 23 (A): H 6.963 6.963 7.542 -0.579 RESID 24 (V): N 120.608 120.608 120.192 0.416 RESID 24 (V): HA 4.597 4.597 4.482 0.115 RESID 24 (V): H 8.369 8.369 7.684 0.685 RESID 25 (P): HA 4.774 4.774 4.306 0.468 RESID 26 (D): N 117.853 117.853 119.430 -1.577 RESID 26 (D): HA 5.078 5.078 4.576 0.502 RESID 26 (D): H 7.828 7.828 8.409 -0.581 RESID 27 (C): N 123.776 123.776 124.595 -0.819 RESID 27 (C): HA 4.964 4.964 4.526 0.438 RESID 27 (C): H 8.544 8.544 8.642 -0.098 RESID 28 (K): N 114.260 114.260 121.408 -7.148 RESID 28 (K): HA 3.497 3.497 4.219 -0.722 RESID 28 (K): H 8.062 8.062 8.516 -0.454 RESID 29 (K): N 118.718 118.718 115.882 2.836 RESID 29 (K): HA 4.033 4.033 4.163 -0.130 RESID 29 (K): H 7.751 7.751 7.989 -0.238 RESID 30 (C): N 111.794 111.794 113.577 -1.783 RESID 30 (C): HA 4.640 4.640 4.514 0.126 RESID 30 (C): H 6.273 6.273 8.453 -2.180 RESID 31 (H): N 118.519 118.519 121.467 -2.948 RESID 31 (H): HA 3.065 3.065 4.878 -1.813 RESID 31 (H): H 7.120 7.120 8.738 -1.618 RESID 32 (E): N 125.364 125.364 121.902 3.462 RESID 32 (E): HA 3.696 3.696 4.231 -0.535 RESID 32 (E): H 7.986 7.986 8.195 -0.209 RESID 33 (K): N 115.015 115.015 119.758 -4.743 RESID 33 (K): HA 4.213 4.213 4.396 -0.183 RESID 33 (K): H 8.183 8.183 7.941 0.241 RESID 34 (G): N 107.428 107.428 109.502 -2.074 RESID 34 (G): H 6.624 6.624 7.628 -1.004 RESID 35 (P): HA 0.636 0.636 3.571 -2.935 RESID 36 (G): N 109.389 109.389 105.388 4.001 RESID 36 (G): H 3.873 3.873 7.712 -3.839 RESID 37 (K): N 116.850 116.850 120.109 -3.259 RESID 37 (K): HA 4.159 4.159 4.395 -0.236 RESID 37 (K): H 7.981 7.981 8.318 -0.337 RESID 38 (I): N 128.778 128.778 122.852 5.926 RESID 38 (I): HA 3.724 3.724 4.352 -0.628 RESID 38 (I): H 10.493 10.493 8.568 1.925 RESID 39 (E): N 130.536 130.536 127.022 3.514 RESID 39 (E): HA 4.018 4.018 4.201 -0.183 RESID 39 (E): H 8.595 8.595 9.009 -0.414 RESID 40 (G): N 113.068 113.068 113.089 -0.021 RESID 40 (G): H 9.115 9.115 8.465 0.650 RESID 41 (F): N 121.942 121.942 121.647 0.295 RESID 41 (F): HA 4.300 4.300 4.385 -0.085 RESID 41 (F): H 8.010 8.010 8.067 -0.057 RESID 42 (G): N 114.942 114.942 108.010 6.932 RESID 42 (G): H 5.768 5.768 6.267 -0.499 RESID 43 (K): N 122.844 122.844 118.191 4.653 RESID 43 (K): HA 2.302 2.302 2.886 -0.584 RESID 43 (K): H 8.884 8.884 8.330 0.554 RESID 44 (E): N 115.043 115.043 119.618 -4.575 RESID 44 (E): HA 3.044 3.044 3.770 -0.726 RESID 44 (E): H 7.923 7.923 7.970 -0.047 RESID 45 (M): N 118.080 118.080 118.681 -0.601 RESID 45 (M): HA 3.848 3.848 4.129 -0.281 RESID 45 (M): H 7.559 7.559 7.567 -0.008 RESID 46 (A): N 122.871 122.871 119.817 3.054 RESID 46 (A): HA 3.960 3.960 3.740 0.220 RESID 46 (A): H 7.907 7.907 7.491 0.416 RESID 47 (H): N 113.174 113.174 116.027 -2.853 RESID 47 (H): HA 2.717 2.717 4.460 -1.743 RESID 47 (H): H 6.721 6.721 8.060 -1.339 RESID 48 (G): N 109.910 109.910 107.798 2.112 RESID 48 (G): H 6.697 6.697 8.291 -1.594 RESID 49 (K): N 125.155 125.155 121.368 3.787 RESID 49 (K): HA 3.718 3.718 4.204 -0.486 RESID 49 (K): H 8.725 8.725 8.355 0.370 RESID 50 (G): N 105.682 105.682 107.929 -2.247 RESID 50 (G): H 8.455 8.455 8.267 0.188 RESID 51 (C): N 110.903 110.903 117.558 -6.655 RESID 51 (C): HA 5.593 5.593 4.301 1.292 RESID 51 (C): H 6.640 6.640 7.545 -0.905 RESID 52 (K): N 120.482 120.482 120.987 -0.505 RESID 52 (K): HA 2.508 2.508 4.128 -1.620 RESID 52 (K): H 7.906 7.906 7.537 0.369 RESID 53 (G): N 102.630 102.630 107.327 -4.697 RESID 53 (G): H 8.549 8.549 7.972 0.577 RESID 54 (C): N 120.890 120.890 118.409 2.481 RESID 54 (C): HA 4.399 4.399 4.532 -0.133 RESID 54 (C): H 6.584 6.584 7.725 -1.141 RESID 55 (H): N 117.794 117.794 119.620 -1.826 RESID 55 (H): HA 3.710 3.710 4.855 -1.145 RESID 55 (H): H 5.404 5.404 7.719 -2.315 RESID 56 (E): N 116.823 116.823 120.421 -3.598 RESID 56 (E): HA 3.629 3.629 4.023 -0.394 RESID 56 (E): H 7.969 7.969 8.625 -0.656 RESID 57 (E): N 120.523 120.523 117.755 2.768 RESID 57 (E): HA 4.021 4.021 4.052 -0.031 RESID 57 (E): H 7.485 7.485 7.865 -0.380 RESID 58 (M): N 115.336 115.336 114.514 0.822 RESID 58 (M): HA 4.352 4.352 4.556 -0.204 RESID 58 (M): H 8.866 8.866 7.684 1.182 RESID 59 (K): N 114.369 114.369 115.282 -0.913 RESID 59 (K): HA 3.713 3.713 4.073 -0.360 RESID 59 (K): H 7.691 7.691 8.142 -0.451 RESID 60 (K): N 118.488 118.488 119.733 -1.245 RESID 60 (K): HA 4.279 4.279 4.532 -0.253 RESID 60 (K): H 7.566 7.566 7.760 -0.194 RESID 61 (G): N 103.494 103.494 110.741 -7.247 RESID 61 (G): H 7.514 7.514 8.258 -0.744 RESID 62 (P): HA 3.927 3.927 4.812 -0.885 RESID 63 (T): N 109.032 109.032 114.962 -5.930 RESID 63 (T): HA 4.403 4.403 4.475 -0.072 RESID 63 (T): H 8.271 8.271 8.186 0.085 RESID 64 (K): N 124.136 124.136 121.622 2.514 RESID 64 (K): HA 5.116 5.116 4.679 0.437 RESID 64 (K): H 8.437 8.437 7.743 0.694 RESID 65 (C): N 118.006 118.006 117.300 0.706 RESID 65 (C): HA 4.769 4.769 4.615 0.153 RESID 65 (C): H 8.731 8.731 8.727 0.004 RESID 66 (G): N 101.862 101.862 107.701 -5.839 RESID 66 (G): H 8.809 8.809 8.535 0.274 RESID 67 (E): N 116.476 116.476 120.742 -4.266 RESID 67 (E): HA 4.161 4.161 4.432 -0.271 RESID 67 (E): H 7.694 7.694 7.596 0.098 RESID 68 (C): N 114.694 114.694 116.689 -1.995 RESID 68 (C): HA 4.703 4.703 4.414 0.289 RESID 68 (C): H 6.422 6.422 7.487 -1.065 RESID 69 (H): N 117.752 117.752 119.561 -1.809 RESID 69 (H): HA 2.740 2.740 4.903 -2.163 RESID 69 (H): H 6.901 6.901 7.917 -1.016 RESID 70 (K): N 123.740 123.740 122.085 1.655 RESID 70 (K): HA 4.240 4.240 4.417 -0.177 RESID 70 (K): H 7.214 7.214 7.674 -0.460 N HA C CA CB H RESID 3 (D): -1.078 0.115 ----- ----- ----- -0.709 RESID 4 (I): 3.829 -0.347 ----- ----- ----- 0.027 RESID 5 (V): 2.686 ----- ----- ----- ----- 0.177 RESID 6 (F): 3.503 0.372 ----- ----- ----- 1.346 RESID 7 (K): 0.753 0.091 ----- ----- ----- -0.002 RESID 8 (A): -3.441 0.124 ----- ----- ----- 0.019 RESID 9 (K): 3.498 -0.312 ----- ----- ----- 1.522 RESID 10 (N): -2.611 -0.608 ----- ----- ----- 0.734 RESID 11 (G): 2.682 ----- ----- ----- ----- -0.423 RESID 12 (D): 6.135 -0.282 ----- ----- ----- -0.464 RESID 13 (V): -2.189 -0.238 ----- ----- ----- 0.608 RESID 14 (K): 1.205 0.070 ----- ----- ----- 0.501 RESID 15 (F): 2.862 0.593 ----- ----- ----- 1.050 RESID 16 (P): ----- -0.122 ----- ----- ----- ----- RESID 17 (H): 6.954 -2.940 ----- ----- ----- -1.470 RESID 18 (K): -1.548 -1.425 ----- ----- ----- -1.066 RESID 19 (A): 0.826 -0.732 ----- ----- ----- -0.951 RESID 20 (H): -0.116 -1.868 ----- ----- ----- -1.965 RESID 21 (Q): 0.424 -0.083 ----- ----- ----- -0.705 RESID 22 (K): -2.925 -0.301 ----- ----- ----- -1.355 RESID 23 (A): -1.758 -0.156 ----- ----- ----- -0.579 RESID 24 (V): 0.416 0.115 ----- ----- ----- 0.685 RESID 25 (P): ----- 0.468 ----- ----- ----- ----- RESID 26 (D): -1.577 0.502 ----- ----- ----- -0.581 RESID 27 (C): -0.819 0.438 ----- ----- ----- -0.098 RESID 28 (K): -7.148 -0.722 ----- ----- ----- -0.454 RESID 29 (K): 2.836 -0.130 ----- ----- ----- -0.238 RESID 30 (C): -1.783 0.126 ----- ----- ----- -2.180 RESID 31 (H): -2.948 -1.813 ----- ----- ----- -1.618 RESID 32 (E): 3.462 -0.535 ----- ----- ----- -0.209 RESID 33 (K): -4.743 -0.183 ----- ----- ----- 0.241 RESID 34 (G): -2.074 ----- ----- ----- ----- -1.004 RESID 35 (P): ----- -2.935 ----- ----- ----- ----- RESID 36 (G): 4.001 ----- ----- ----- ----- -3.839 RESID 37 (K): -3.259 -0.236 ----- ----- ----- -0.337 RESID 38 (I): 5.926 -0.628 ----- ----- ----- 1.925 RESID 39 (E): 3.514 -0.183 ----- ----- ----- -0.414 RESID 40 (G): -0.021 ----- ----- ----- ----- 0.650 RESID 41 (F): 0.295 -0.085 ----- ----- ----- -0.057 RESID 42 (G): 6.932 ----- ----- ----- ----- -0.499 RESID 43 (K): 4.653 -0.584 ----- ----- ----- 0.554 RESID 44 (E): -4.575 -0.726 ----- ----- ----- -0.047 RESID 45 (M): -0.601 -0.281 ----- ----- ----- -0.008 RESID 46 (A): 3.054 0.220 ----- ----- ----- 0.416 RESID 47 (H): -2.853 -1.743 ----- ----- ----- -1.339 RESID 48 (G): 2.112 ----- ----- ----- ----- -1.594 RESID 49 (K): 3.787 -0.486 ----- ----- ----- 0.370 RESID 50 (G): -2.247 ----- ----- ----- ----- 0.188 RESID 51 (C): -6.655 1.292 ----- ----- ----- -0.905 RESID 52 (K): -0.505 -1.620 ----- ----- ----- 0.369 RESID 53 (G): -4.697 ----- ----- ----- ----- 0.577 RESID 54 (C): 2.481 -0.133 ----- ----- ----- -1.141 RESID 55 (H): -1.826 -1.145 ----- ----- ----- -2.315 RESID 56 (E): -3.598 -0.394 ----- ----- ----- -0.656 RESID 57 (E): 2.768 -0.031 ----- ----- ----- -0.380 RESID 58 (M): 0.822 -0.204 ----- ----- ----- 1.182 RESID 59 (K): -0.913 -0.360 ----- ----- ----- -0.451 RESID 60 (K): -1.245 -0.253 ----- ----- ----- -0.194 RESID 61 (G): -7.247 ----- ----- ----- ----- -0.744 RESID 62 (P): ----- -0.885 ----- ----- ----- ----- RESID 63 (T): -5.930 -0.072 ----- ----- ----- 0.085 RESID 64 (K): 2.514 0.437 ----- ----- ----- 0.694 RESID 65 (C): 0.706 0.153 ----- ----- ----- 0.004 RESID 66 (G): -5.839 ----- ----- ----- ----- 0.274 RESID 67 (E): -4.266 -0.271 ----- ----- ----- 0.098 RESID 68 (C): -1.995 0.289 ----- ----- ----- -1.065 RESID 69 (H): -1.809 -2.163 ----- ----- ----- -1.016 RESID 70 (K): 1.655 -0.177 ----- ----- ----- -0.460 DATA CS_STAT_INFO N RMS: 3.458 ppm Count: 64 Average Difference: 0.149 +/- 3.482 ppm DATA CS_STAT_INFO HA RMS: 0.859 ppm Count: 77 Average Difference: 0.366 +/- 0.783 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.013 ppm Count: 64 Average Difference: 0.301 +/- 0.975 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.603 0.166 RESID 3 (D): N 116.646 116.646 120.000 -3.354 RESID 3 (D): HA 4.570 4.570 4.489 0.081 RESID 3 (D): H 7.252 7.252 8.106 -0.854 RESID 4 (I): N 122.597 122.597 119.293 3.304 RESID 4 (I): HA 3.774 3.774 4.176 -0.402 RESID 4 (I): H 8.202 8.202 8.179 0.023 RESID 5 (V): N 127.035 127.035 123.873 3.162 RESID 5 (V): H 8.390 8.390 8.126 0.264 RESID 6 (F): N 129.504 129.504 125.961 3.543 RESID 6 (F): HA 5.079 5.079 4.738 0.341 RESID 6 (F): H 9.545 9.545 8.329 1.216 RESID 7 (K): N 125.467 125.467 126.175 -0.708 RESID 7 (K): HA 4.457 4.457 4.407 0.050 RESID 7 (K): H 8.850 8.850 8.695 0.155 RESID 8 (A): N 124.878 124.878 127.114 -2.236 RESID 8 (A): HA 4.841 4.841 4.734 0.107 RESID 8 (A): H 8.255 8.255 8.198 0.057 RESID 9 (K): N 125.448 125.448 121.648 3.800 RESID 9 (K): HA 3.973 3.973 4.279 -0.306 RESID 9 (K): H 10.288 10.288 8.658 1.630 RESID 10 (N): N 113.783 113.783 117.081 -3.298 RESID 10 (N): HA 4.253 4.253 4.811 -0.558 RESID 10 (N): H 8.773 8.773 7.986 0.787 RESID 11 (G): N 110.396 110.396 108.100 2.296 RESID 11 (G): H 6.968 6.968 7.484 -0.516 RESID 12 (D): N 129.103 129.103 123.214 5.889 RESID 12 (D): HA 4.405 4.405 4.706 -0.301 RESID 12 (D): H 7.962 7.962 8.383 -0.421 RESID 13 (V): N 121.052 121.052 126.090 -5.038 RESID 13 (V): HA 4.274 4.274 4.453 -0.179 RESID 13 (V): H 8.620 8.620 8.133 0.487 RESID 14 (K): N 129.063 129.063 127.619 1.444 RESID 14 (K): HA 4.608 4.608 4.596 0.012 RESID 14 (K): H 9.012 9.012 8.245 0.767 RESID 15 (F): N 127.819 127.819 125.190 2.629 RESID 15 (F): HA 5.681 5.681 5.118 0.563 RESID 15 (F): H 9.449 9.449 8.572 0.877 RESID 16 (P): HA 4.570 4.570 4.532 0.038 RESID 17 (H): N 132.614 132.614 125.344 7.270 RESID 17 (H): HA 0.817 0.817 3.744 -2.927 RESID 17 (H): H 6.540 6.540 8.085 -1.545 RESID 18 (K): N 118.133 118.133 120.289 -2.156 RESID 18 (K): HA 2.576 2.576 3.824 -1.248 RESID 18 (K): H 7.325 7.325 8.556 -1.231 RESID 19 (A): N 120.621 120.621 121.635 -1.014 RESID 19 (A): HA 3.396 3.396 4.040 -0.644 RESID 19 (A): H 7.014 7.014 8.259 -1.245 RESID 20 (H): N 116.674 116.674 115.963 0.711 RESID 20 (H): HA 2.492 2.492 4.418 -1.926 RESID 20 (H): H 6.376 6.376 7.900 -1.524 RESID 21 (Q): N 117.448 117.448 116.819 0.629 RESID 21 (Q): HA 4.064 4.064 4.168 -0.104 RESID 21 (Q): H 6.796 6.796 8.187 -1.391 RESID 22 (K): N 115.279 115.279 117.779 -2.500 RESID 22 (K): HA 4.016 4.016 4.316 -0.300 RESID 22 (K): H 6.578 6.578 7.559 -0.981 RESID 23 (A): N 120.362 120.362 121.902 -1.540 RESID 23 (A): HA 4.194 4.194 4.277 -0.083 RESID 23 (A): H 6.963 6.963 7.530 -0.567 RESID 24 (V): N 120.608 120.608 118.983 1.625 RESID 24 (V): HA 4.597 4.597 4.475 0.122 RESID 24 (V): H 8.369 8.369 7.806 0.563 RESID 25 (P): HA 4.774 4.774 4.513 0.261 RESID 26 (D): N 117.853 117.853 120.880 -3.027 RESID 26 (D): HA 5.078 5.078 4.504 0.574 RESID 26 (D): H 7.828 7.828 8.501 -0.673 RESID 27 (C): N 123.776 123.776 125.587 -1.811 RESID 27 (C): HA 4.964 4.964 4.454 0.510 RESID 27 (C): H 8.544 8.544 8.750 -0.206 RESID 28 (K): N 114.260 114.260 120.713 -6.453 RESID 28 (K): HA 3.497 3.497 4.284 -0.787 RESID 28 (K): H 8.062 8.062 8.213 -0.151 RESID 29 (K): N 118.718 118.718 117.288 1.430 RESID 29 (K): HA 4.033 4.033 4.141 -0.108 RESID 29 (K): H 7.751 7.751 7.618 0.133 RESID 30 (C): N 111.794 111.794 113.760 -1.966 RESID 30 (C): HA 4.640 4.640 4.495 0.145 RESID 30 (C): H 6.273 6.273 8.446 -2.173 RESID 31 (H): N 118.519 118.519 121.268 -2.749 RESID 31 (H): HA 3.065 3.065 4.880 -1.815 RESID 31 (H): H 7.120 7.120 8.710 -1.590 RESID 32 (E): N 125.364 125.364 122.553 2.811 RESID 32 (E): HA 3.696 3.696 4.245 -0.549 RESID 32 (E): H 7.986 7.986 8.205 -0.219 RESID 33 (K): N 115.015 115.015 119.723 -4.708 RESID 33 (K): HA 4.213 4.213 4.402 -0.189 RESID 33 (K): H 8.183 8.183 7.998 0.185 RESID 34 (G): N 107.428 107.428 109.309 -1.881 RESID 34 (G): H 6.624 6.624 7.602 -0.978 RESID 35 (P): HA 0.636 0.636 3.499 -2.863 RESID 36 (G): N 109.389 109.389 108.156 1.233 RESID 36 (G): H 3.873 3.873 7.194 -3.321 RESID 37 (K): N 116.850 116.850 121.275 -4.425 RESID 37 (K): HA 4.159 4.159 4.538 -0.379 RESID 37 (K): H 7.981 7.981 8.392 -0.411 RESID 38 (I): N 128.778 128.778 122.944 5.834 RESID 38 (I): HA 3.724 3.724 4.369 -0.645 RESID 38 (I): H 10.493 10.493 8.609 1.884 RESID 39 (E): N 130.536 130.536 127.520 3.016 RESID 39 (E): HA 4.018 4.018 4.163 -0.145 RESID 39 (E): H 8.595 8.595 9.137 -0.542 RESID 40 (G): N 113.068 113.068 113.300 -0.232 RESID 40 (G): H 9.115 9.115 8.567 0.548 RESID 41 (F): N 121.942 121.942 121.666 0.276 RESID 41 (F): HA 4.300 4.300 4.341 -0.041 RESID 41 (F): H 8.010 8.010 8.023 -0.013 RESID 42 (G): N 114.942 114.942 109.648 5.294 RESID 42 (G): H 5.768 5.768 6.461 -0.693 RESID 43 (K): N 122.844 122.844 118.665 4.179 RESID 43 (K): HA 2.302 2.302 2.971 -0.669 RESID 43 (K): H 8.884 8.884 8.424 0.460 RESID 44 (E): N 115.043 115.043 119.692 -4.649 RESID 44 (E): HA 3.044 3.044 3.777 -0.733 RESID 44 (E): H 7.923 7.923 7.983 -0.060 RESID 45 (M): N 118.080 118.080 118.429 -0.349 RESID 45 (M): HA 3.848 3.848 4.111 -0.263 RESID 45 (M): H 7.559 7.559 7.623 -0.064 RESID 46 (A): N 122.871 122.871 120.162 2.709 RESID 46 (A): HA 3.960 3.960 3.674 0.286 RESID 46 (A): H 7.907 7.907 7.372 0.535 RESID 47 (H): N 113.174 113.174 115.820 -2.646 RESID 47 (H): HA 2.717 2.717 4.467 -1.750 RESID 47 (H): H 6.721 6.721 8.175 -1.454 RESID 48 (G): N 109.910 109.910 107.652 2.258 RESID 48 (G): H 6.697 6.697 8.213 -1.516 RESID 49 (K): N 125.155 125.155 120.027 5.128 RESID 49 (K): HA 3.718 3.718 4.197 -0.479 RESID 49 (K): H 8.725 8.725 8.304 0.421 RESID 50 (G): N 105.682 105.682 108.570 -2.888 RESID 50 (G): H 8.455 8.455 7.986 0.469 RESID 51 (C): N 110.903 110.903 117.900 -6.997 RESID 51 (C): HA 5.593 5.593 4.248 1.345 RESID 51 (C): H 6.640 6.640 7.485 -0.845 RESID 52 (K): N 120.482 120.482 120.935 -0.453 RESID 52 (K): HA 2.508 2.508 4.114 -1.606 RESID 52 (K): H 7.906 7.906 7.528 0.378 RESID 53 (G): N 102.630 102.630 107.713 -5.083 RESID 53 (G): H 8.549 8.549 8.054 0.495 RESID 54 (C): N 120.890 120.890 119.040 1.850 RESID 54 (C): HA 4.399 4.399 4.589 -0.190 RESID 54 (C): H 6.584 6.584 7.839 -1.255 RESID 55 (H): N 117.794 117.794 119.593 -1.799 RESID 55 (H): HA 3.710 3.710 4.842 -1.132 RESID 55 (H): H 5.404 5.404 7.613 -2.209 RESID 56 (E): N 116.823 116.823 120.519 -3.696 RESID 56 (E): HA 3.629 3.629 4.035 -0.406 RESID 56 (E): H 7.969 7.969 8.504 -0.535 RESID 57 (E): N 120.523 120.523 117.740 2.783 RESID 57 (E): HA 4.021 4.021 4.047 -0.026 RESID 57 (E): H 7.485 7.485 7.861 -0.376 RESID 58 (M): N 115.336 115.336 114.518 0.818 RESID 58 (M): HA 4.352 4.352 4.560 -0.208 RESID 58 (M): H 8.866 8.866 7.612 1.254 RESID 59 (K): N 114.369 114.369 117.013 -2.644 RESID 59 (K): HA 3.713 3.713 4.051 -0.338 RESID 59 (K): H 7.691 7.691 8.182 -0.491 RESID 60 (K): N 118.488 118.488 119.659 -1.171 RESID 60 (K): HA 4.279 4.279 4.569 -0.290 RESID 60 (K): H 7.566 7.566 7.815 -0.249 RESID 61 (G): N 103.494 103.494 111.119 -7.625 RESID 61 (G): H 7.514 7.514 8.266 -0.752 RESID 62 (P): HA 3.927 3.927 4.834 -0.907 RESID 63 (T): N 109.032 109.032 115.131 -6.099 RESID 63 (T): HA 4.403 4.403 4.472 -0.069 RESID 63 (T): H 8.271 8.271 8.180 0.091 RESID 64 (K): N 124.136 124.136 121.715 2.421 RESID 64 (K): HA 5.116 5.116 4.685 0.431 RESID 64 (K): H 8.437 8.437 7.519 0.918 RESID 65 (C): N 118.006 118.006 117.200 0.806 RESID 65 (C): HA 4.769 4.769 4.607 0.162 RESID 65 (C): H 8.731 8.731 8.630 0.101 RESID 66 (G): N 101.862 101.862 107.629 -5.767 RESID 66 (G): H 8.809 8.809 8.192 0.617 RESID 67 (E): N 116.476 116.476 119.017 -2.541 RESID 67 (E): HA 4.161 4.161 4.414 -0.253 RESID 67 (E): H 7.694 7.694 7.548 0.146 RESID 68 (C): N 114.694 114.694 116.902 -2.208 RESID 68 (C): HA 4.703 4.703 4.403 0.300 RESID 68 (C): H 6.422 6.422 7.458 -1.036 RESID 69 (H): N 117.752 117.752 119.773 -2.021 RESID 69 (H): HA 2.740 2.740 4.889 -2.149 RESID 69 (H): H 6.901 6.901 7.921 -1.020 RESID 70 (K): N 123.740 123.740 122.541 1.199 RESID 70 (K): HA 4.240 4.240 4.406 -0.166 RESID 70 (K): H 7.214 7.214 7.773 -0.559 N HA C CA CB H RESID 3 (D): -3.354 0.081 ----- ----- ----- -0.854 RESID 4 (I): 3.304 -0.402 ----- ----- ----- 0.023 RESID 5 (V): 3.162 ----- ----- ----- ----- 0.264 RESID 6 (F): 3.543 0.341 ----- ----- ----- 1.216 RESID 7 (K): -0.708 0.050 ----- ----- ----- 0.155 RESID 8 (A): -2.236 0.107 ----- ----- ----- 0.057 RESID 9 (K): 3.800 -0.306 ----- ----- ----- 1.630 RESID 10 (N): -3.298 -0.558 ----- ----- ----- 0.787 RESID 11 (G): 2.296 ----- ----- ----- ----- -0.516 RESID 12 (D): 5.889 -0.301 ----- ----- ----- -0.421 RESID 13 (V): -5.038 -0.179 ----- ----- ----- 0.487 RESID 14 (K): 1.444 0.012 ----- ----- ----- 0.767 RESID 15 (F): 2.629 0.563 ----- ----- ----- 0.877 RESID 16 (P): ----- 0.038 ----- ----- ----- ----- RESID 17 (H): 7.270 -2.927 ----- ----- ----- -1.545 RESID 18 (K): -2.156 -1.248 ----- ----- ----- -1.231 RESID 19 (A): -1.014 -0.644 ----- ----- ----- -1.245 RESID 20 (H): 0.711 -1.926 ----- ----- ----- -1.524 RESID 21 (Q): 0.629 -0.104 ----- ----- ----- -1.391 RESID 22 (K): -2.500 -0.300 ----- ----- ----- -0.981 RESID 23 (A): -1.540 -0.083 ----- ----- ----- -0.567 RESID 24 (V): 1.625 0.122 ----- ----- ----- 0.563 RESID 25 (P): ----- 0.261 ----- ----- ----- ----- RESID 26 (D): -3.027 0.574 ----- ----- ----- -0.673 RESID 27 (C): -1.811 0.510 ----- ----- ----- -0.206 RESID 28 (K): -6.453 -0.787 ----- ----- ----- -0.151 RESID 29 (K): 1.430 -0.108 ----- ----- ----- 0.133 RESID 30 (C): -1.966 0.145 ----- ----- ----- -2.173 RESID 31 (H): -2.749 -1.815 ----- ----- ----- -1.590 RESID 32 (E): 2.811 -0.549 ----- ----- ----- -0.219 RESID 33 (K): -4.708 -0.189 ----- ----- ----- 0.185 RESID 34 (G): -1.881 ----- ----- ----- ----- -0.978 RESID 35 (P): ----- -2.863 ----- ----- ----- ----- RESID 36 (G): 1.233 ----- ----- ----- ----- -3.321 RESID 37 (K): -4.425 -0.379 ----- ----- ----- -0.411 RESID 38 (I): 5.834 -0.645 ----- ----- ----- 1.884 RESID 39 (E): 3.016 -0.145 ----- ----- ----- -0.542 RESID 40 (G): -0.232 ----- ----- ----- ----- 0.548 RESID 41 (F): 0.276 -0.041 ----- ----- ----- -0.013 RESID 42 (G): 5.294 ----- ----- ----- ----- -0.693 RESID 43 (K): 4.179 -0.669 ----- ----- ----- 0.460 RESID 44 (E): -4.649 -0.733 ----- ----- ----- -0.060 RESID 45 (M): -0.349 -0.263 ----- ----- ----- -0.064 RESID 46 (A): 2.709 0.286 ----- ----- ----- 0.535 RESID 47 (H): -2.646 -1.750 ----- ----- ----- -1.454 RESID 48 (G): 2.258 ----- ----- ----- ----- -1.516 RESID 49 (K): 5.128 -0.479 ----- ----- ----- 0.421 RESID 50 (G): -2.888 ----- ----- ----- ----- 0.469 RESID 51 (C): -6.997 1.345 ----- ----- ----- -0.845 RESID 52 (K): -0.453 -1.606 ----- ----- ----- 0.378 RESID 53 (G): -5.083 ----- ----- ----- ----- 0.495 RESID 54 (C): 1.850 -0.190 ----- ----- ----- -1.255 RESID 55 (H): -1.799 -1.132 ----- ----- ----- -2.209 RESID 56 (E): -3.696 -0.406 ----- ----- ----- -0.535 RESID 57 (E): 2.783 -0.026 ----- ----- ----- -0.376 RESID 58 (M): 0.818 -0.208 ----- ----- ----- 1.254 RESID 59 (K): -2.644 -0.338 ----- ----- ----- -0.491 RESID 60 (K): -1.171 -0.290 ----- ----- ----- -0.249 RESID 61 (G): -7.625 ----- ----- ----- ----- -0.752 RESID 62 (P): ----- -0.907 ----- ----- ----- ----- RESID 63 (T): -6.099 -0.069 ----- ----- ----- 0.091 RESID 64 (K): 2.421 0.431 ----- ----- ----- 0.918 RESID 65 (C): 0.806 0.162 ----- ----- ----- 0.101 RESID 66 (G): -5.767 ----- ----- ----- ----- 0.617 RESID 67 (E): -2.541 -0.253 ----- ----- ----- 0.146 RESID 68 (C): -2.208 0.300 ----- ----- ----- -1.036 RESID 69 (H): -2.021 -2.149 ----- ----- ----- -1.020 RESID 70 (K): 1.199 -0.166 ----- ----- ----- -0.559 DATA CS_STAT_INFO N RMS: 3.472 ppm Count: 64 Average Difference: 0.428 +/- 3.473 ppm DATA CS_STAT_INFO HA RMS: 0.854 ppm Count: 77 Average Difference: 0.370 +/- 0.775 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.992 ppm Count: 64 Average Difference: 0.284 +/- 0.958 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.391 0.377 RESID 3 (D): N 116.646 116.646 119.093 -2.447 RESID 3 (D): HA 4.570 4.570 4.498 0.072 RESID 3 (D): H 7.252 7.252 7.968 -0.716 RESID 4 (I): N 122.597 122.597 118.815 3.782 RESID 4 (I): HA 3.774 3.774 4.149 -0.375 RESID 4 (I): H 8.202 8.202 8.046 0.156 RESID 5 (V): N 127.035 127.035 124.326 2.709 RESID 5 (V): H 8.390 8.390 8.193 0.197 RESID 6 (F): N 129.504 129.504 126.238 3.266 RESID 6 (F): HA 5.079 5.079 4.770 0.309 RESID 6 (F): H 9.545 9.545 8.348 1.197 RESID 7 (K): N 125.467 125.467 125.411 0.056 RESID 7 (K): HA 4.457 4.457 4.412 0.045 RESID 7 (K): H 8.850 8.850 8.774 0.076 RESID 8 (A): N 124.878 124.878 128.142 -3.264 RESID 8 (A): HA 4.841 4.841 4.612 0.229 RESID 8 (A): H 8.255 8.255 8.225 0.030 RESID 9 (K): N 125.448 125.448 122.088 3.360 RESID 9 (K): HA 3.973 3.973 4.268 -0.295 RESID 9 (K): H 10.288 10.288 8.739 1.549 RESID 10 (N): N 113.783 113.783 116.540 -2.757 RESID 10 (N): HA 4.253 4.253 4.828 -0.575 RESID 10 (N): H 8.773 8.773 7.960 0.813 RESID 11 (G): N 110.396 110.396 107.688 2.708 RESID 11 (G): H 6.968 6.968 7.423 -0.455 RESID 12 (D): N 129.103 129.103 123.015 6.088 RESID 12 (D): HA 4.405 4.405 4.737 -0.332 RESID 12 (D): H 7.962 7.962 8.373 -0.411 RESID 13 (V): N 121.052 121.052 125.307 -4.255 RESID 13 (V): HA 4.274 4.274 4.492 -0.218 RESID 13 (V): H 8.620 8.620 8.068 0.552 RESID 14 (K): N 129.063 129.063 128.037 1.026 RESID 14 (K): HA 4.608 4.608 4.766 -0.158 RESID 14 (K): H 9.012 9.012 8.508 0.504 RESID 15 (F): N 127.819 127.819 124.053 3.766 RESID 15 (F): HA 5.681 5.681 5.114 0.567 RESID 15 (F): H 9.449 9.449 8.588 0.861 RESID 16 (P): HA 4.570 4.570 4.587 -0.017 RESID 17 (H): N 132.614 132.614 125.994 6.620 RESID 17 (H): HA 0.817 0.817 3.825 -3.008 RESID 17 (H): H 6.540 6.540 8.361 -1.821 RESID 18 (K): N 118.133 118.133 119.828 -1.695 RESID 18 (K): HA 2.576 2.576 3.815 -1.239 RESID 18 (K): H 7.325 7.325 8.460 -1.135 RESID 19 (A): N 120.621 120.621 121.611 -0.990 RESID 19 (A): HA 3.396 3.396 4.038 -0.642 RESID 19 (A): H 7.014 7.014 8.283 -1.269 RESID 20 (H): N 116.674 116.674 116.324 0.350 RESID 20 (H): HA 2.492 2.492 4.383 -1.891 RESID 20 (H): H 6.376 6.376 7.898 -1.522 RESID 21 (Q): N 117.448 117.448 116.591 0.857 RESID 21 (Q): HA 4.064 4.064 4.100 -0.036 RESID 21 (Q): H 6.796 6.796 8.243 -1.447 RESID 22 (K): N 115.279 115.279 117.530 -2.251 RESID 22 (K): HA 4.016 4.016 4.317 -0.301 RESID 22 (K): H 6.578 6.578 7.621 -1.043 RESID 23 (A): N 120.362 120.362 121.980 -1.618 RESID 23 (A): HA 4.194 4.194 4.293 -0.099 RESID 23 (A): H 6.963 6.963 7.562 -0.599 RESID 24 (V): N 120.608 120.608 119.102 1.506 RESID 24 (V): HA 4.597 4.597 4.541 0.056 RESID 24 (V): H 8.369 8.369 8.187 0.182 RESID 25 (P): HA 4.774 4.774 4.574 0.200 RESID 26 (D): N 117.853 117.853 120.857 -3.004 RESID 26 (D): HA 5.078 5.078 4.470 0.608 RESID 26 (D): H 7.828 7.828 8.456 -0.628 RESID 27 (C): N 123.776 123.776 124.370 -0.594 RESID 27 (C): HA 4.964 4.964 4.486 0.478 RESID 27 (C): H 8.544 8.544 8.678 -0.134 RESID 28 (K): N 114.260 114.260 121.283 -7.023 RESID 28 (K): HA 3.497 3.497 4.218 -0.721 RESID 28 (K): H 8.062 8.062 8.018 0.044 RESID 29 (K): N 118.718 118.718 116.027 2.691 RESID 29 (K): HA 4.033 4.033 4.166 -0.133 RESID 29 (K): H 7.751 7.751 8.033 -0.282 RESID 30 (C): N 111.794 111.794 113.678 -1.884 RESID 30 (C): HA 4.640 4.640 4.456 0.184 RESID 30 (C): H 6.273 6.273 8.351 -2.078 RESID 31 (H): N 118.519 118.519 120.653 -2.134 RESID 31 (H): HA 3.065 3.065 4.917 -1.852 RESID 31 (H): H 7.120 7.120 8.581 -1.461 RESID 32 (E): N 125.364 125.364 121.241 4.123 RESID 32 (E): HA 3.696 3.696 4.199 -0.503 RESID 32 (E): H 7.986 7.986 8.335 -0.349 RESID 33 (K): N 115.015 115.015 119.256 -4.241 RESID 33 (K): HA 4.213 4.213 4.363 -0.150 RESID 33 (K): H 8.183 8.183 8.008 0.175 RESID 34 (G): N 107.428 107.428 109.429 -2.001 RESID 34 (G): H 6.624 6.624 7.644 -1.020 RESID 35 (P): HA 0.636 0.636 3.636 -3.000 RESID 36 (G): N 109.389 109.389 107.457 1.932 RESID 36 (G): H 3.873 3.873 7.672 -3.799 RESID 37 (K): N 116.850 116.850 119.493 -2.643 RESID 37 (K): HA 4.159 4.159 4.312 -0.153 RESID 37 (K): H 7.981 7.981 8.342 -0.361 RESID 38 (I): N 128.778 128.778 121.377 7.401 RESID 38 (I): HA 3.724 3.724 4.330 -0.606 RESID 38 (I): H 10.493 10.493 8.399 2.094 RESID 39 (E): N 130.536 130.536 128.051 2.485 RESID 39 (E): HA 4.018 4.018 4.157 -0.139 RESID 39 (E): H 8.595 8.595 9.117 -0.522 RESID 40 (G): N 113.068 113.068 114.095 -1.027 RESID 40 (G): H 9.115 9.115 8.529 0.586 RESID 41 (F): N 121.942 121.942 121.745 0.197 RESID 41 (F): HA 4.300 4.300 4.358 -0.058 RESID 41 (F): H 8.010 8.010 8.028 -0.018 RESID 42 (G): N 114.942 114.942 108.328 6.614 RESID 42 (G): H 5.768 5.768 6.290 -0.522 RESID 43 (K): N 122.844 122.844 118.123 4.721 RESID 43 (K): HA 2.302 2.302 2.894 -0.592 RESID 43 (K): H 8.884 8.884 8.316 0.568 RESID 44 (E): N 115.043 115.043 119.547 -4.504 RESID 44 (E): HA 3.044 3.044 3.787 -0.743 RESID 44 (E): H 7.923 7.923 7.991 -0.068 RESID 45 (M): N 118.080 118.080 118.551 -0.471 RESID 45 (M): HA 3.848 3.848 4.154 -0.306 RESID 45 (M): H 7.559 7.559 7.551 0.008 RESID 46 (A): N 122.871 122.871 119.912 2.959 RESID 46 (A): HA 3.960 3.960 3.752 0.208 RESID 46 (A): H 7.907 7.907 7.535 0.372 RESID 47 (H): N 113.174 113.174 115.893 -2.719 RESID 47 (H): HA 2.717 2.717 4.492 -1.775 RESID 47 (H): H 6.721 6.721 7.970 -1.249 RESID 48 (G): N 109.910 109.910 107.298 2.612 RESID 48 (G): H 6.697 6.697 8.193 -1.496 RESID 49 (K): N 125.155 125.155 121.356 3.799 RESID 49 (K): HA 3.718 3.718 4.181 -0.463 RESID 49 (K): H 8.725 8.725 8.290 0.435 RESID 50 (G): N 105.682 105.682 108.868 -3.186 RESID 50 (G): H 8.455 8.455 8.233 0.222 RESID 51 (C): N 110.903 110.903 117.666 -6.763 RESID 51 (C): HA 5.593 5.593 4.312 1.281 RESID 51 (C): H 6.640 6.640 7.530 -0.890 RESID 52 (K): N 120.482 120.482 121.317 -0.835 RESID 52 (K): HA 2.508 2.508 4.082 -1.574 RESID 52 (K): H 7.906 7.906 7.521 0.385 RESID 53 (G): N 102.630 102.630 106.938 -4.308 RESID 53 (G): H 8.549 8.549 7.987 0.562 RESID 54 (C): N 120.890 120.890 118.567 2.323 RESID 54 (C): HA 4.399 4.399 4.576 -0.177 RESID 54 (C): H 6.584 6.584 7.644 -1.060 RESID 55 (H): N 117.794 117.794 119.702 -1.908 RESID 55 (H): HA 3.710 3.710 4.839 -1.129 RESID 55 (H): H 5.404 5.404 7.843 -2.439 RESID 56 (E): N 116.823 116.823 120.381 -3.558 RESID 56 (E): HA 3.629 3.629 4.019 -0.390 RESID 56 (E): H 7.969 7.969 8.709 -0.740 RESID 57 (E): N 120.523 120.523 117.846 2.677 RESID 57 (E): HA 4.021 4.021 4.049 -0.028 RESID 57 (E): H 7.485 7.485 7.862 -0.377 RESID 58 (M): N 115.336 115.336 115.491 -0.155 RESID 58 (M): HA 4.352 4.352 4.477 -0.125 RESID 58 (M): H 8.866 8.866 7.657 1.209 RESID 59 (K): N 114.369 114.369 116.122 -1.753 RESID 59 (K): HA 3.713 3.713 3.994 -0.281 RESID 59 (K): H 7.691 7.691 8.214 -0.523 RESID 60 (K): N 118.488 118.488 119.719 -1.231 RESID 60 (K): HA 4.279 4.279 4.537 -0.258 RESID 60 (K): H 7.566 7.566 7.695 -0.129 RESID 61 (G): N 103.494 103.494 110.088 -6.594 RESID 61 (G): H 7.514 7.514 8.202 -0.688 RESID 62 (P): HA 3.927 3.927 4.513 -0.586 RESID 63 (T): N 109.032 109.032 116.135 -7.103 RESID 63 (T): HA 4.403 4.403 4.478 -0.075 RESID 63 (T): H 8.271 8.271 8.155 0.116 RESID 64 (K): N 124.136 124.136 121.516 2.620 RESID 64 (K): HA 5.116 5.116 4.726 0.390 RESID 64 (K): H 8.437 8.437 7.826 0.611 RESID 65 (C): N 118.006 118.006 117.463 0.543 RESID 65 (C): HA 4.769 4.769 4.606 0.163 RESID 65 (C): H 8.731 8.731 8.739 -0.008 RESID 66 (G): N 101.862 101.862 108.190 -6.328 RESID 66 (G): H 8.809 8.809 8.506 0.303 RESID 67 (E): N 116.476 116.476 120.327 -3.851 RESID 67 (E): HA 4.161 4.161 4.411 -0.250 RESID 67 (E): H 7.694 7.694 7.646 0.048 RESID 68 (C): N 114.694 114.694 116.759 -2.065 RESID 68 (C): HA 4.703 4.703 4.407 0.296 RESID 68 (C): H 6.422 6.422 7.494 -1.072 RESID 69 (H): N 117.752 117.752 119.304 -1.552 RESID 69 (H): HA 2.740 2.740 4.883 -2.143 RESID 69 (H): H 6.901 6.901 7.899 -0.998 RESID 70 (K): N 123.740 123.740 121.757 1.983 RESID 70 (K): HA 4.240 4.240 4.425 -0.185 RESID 70 (K): H 7.214 7.214 7.696 -0.482 N HA C CA CB H RESID 3 (D): -2.447 0.072 ----- ----- ----- -0.716 RESID 4 (I): 3.782 -0.375 ----- ----- ----- 0.156 RESID 5 (V): 2.709 ----- ----- ----- ----- 0.197 RESID 6 (F): 3.266 0.309 ----- ----- ----- 1.197 RESID 7 (K): 0.056 0.045 ----- ----- ----- 0.076 RESID 8 (A): -3.264 0.229 ----- ----- ----- 0.030 RESID 9 (K): 3.360 -0.295 ----- ----- ----- 1.549 RESID 10 (N): -2.757 -0.575 ----- ----- ----- 0.813 RESID 11 (G): 2.708 ----- ----- ----- ----- -0.455 RESID 12 (D): 6.088 -0.332 ----- ----- ----- -0.411 RESID 13 (V): -4.255 -0.218 ----- ----- ----- 0.552 RESID 14 (K): 1.026 -0.158 ----- ----- ----- 0.504 RESID 15 (F): 3.766 0.567 ----- ----- ----- 0.861 RESID 16 (P): ----- -0.017 ----- ----- ----- ----- RESID 17 (H): 6.620 -3.008 ----- ----- ----- -1.821 RESID 18 (K): -1.695 -1.239 ----- ----- ----- -1.135 RESID 19 (A): -0.990 -0.642 ----- ----- ----- -1.269 RESID 20 (H): 0.350 -1.891 ----- ----- ----- -1.522 RESID 21 (Q): 0.857 -0.036 ----- ----- ----- -1.447 RESID 22 (K): -2.251 -0.301 ----- ----- ----- -1.043 RESID 23 (A): -1.618 -0.099 ----- ----- ----- -0.599 RESID 24 (V): 1.506 0.056 ----- ----- ----- 0.182 RESID 25 (P): ----- 0.200 ----- ----- ----- ----- RESID 26 (D): -3.004 0.608 ----- ----- ----- -0.628 RESID 27 (C): -0.594 0.478 ----- ----- ----- -0.134 RESID 28 (K): -7.023 -0.721 ----- ----- ----- 0.044 RESID 29 (K): 2.691 -0.133 ----- ----- ----- -0.282 RESID 30 (C): -1.884 0.184 ----- ----- ----- -2.078 RESID 31 (H): -2.134 -1.852 ----- ----- ----- -1.461 RESID 32 (E): 4.123 -0.503 ----- ----- ----- -0.349 RESID 33 (K): -4.241 -0.150 ----- ----- ----- 0.175 RESID 34 (G): -2.001 ----- ----- ----- ----- -1.020 RESID 35 (P): ----- -3.000 ----- ----- ----- ----- RESID 36 (G): 1.932 ----- ----- ----- ----- -3.799 RESID 37 (K): -2.643 -0.153 ----- ----- ----- -0.361 RESID 38 (I): 7.401 -0.606 ----- ----- ----- 2.094 RESID 39 (E): 2.485 -0.139 ----- ----- ----- -0.522 RESID 40 (G): -1.027 ----- ----- ----- ----- 0.586 RESID 41 (F): 0.197 -0.058 ----- ----- ----- -0.018 RESID 42 (G): 6.614 ----- ----- ----- ----- -0.522 RESID 43 (K): 4.721 -0.592 ----- ----- ----- 0.568 RESID 44 (E): -4.504 -0.743 ----- ----- ----- -0.068 RESID 45 (M): -0.471 -0.306 ----- ----- ----- 0.008 RESID 46 (A): 2.959 0.208 ----- ----- ----- 0.372 RESID 47 (H): -2.719 -1.775 ----- ----- ----- -1.249 RESID 48 (G): 2.612 ----- ----- ----- ----- -1.496 RESID 49 (K): 3.799 -0.463 ----- ----- ----- 0.435 RESID 50 (G): -3.186 ----- ----- ----- ----- 0.222 RESID 51 (C): -6.763 1.281 ----- ----- ----- -0.890 RESID 52 (K): -0.835 -1.574 ----- ----- ----- 0.385 RESID 53 (G): -4.308 ----- ----- ----- ----- 0.562 RESID 54 (C): 2.323 -0.177 ----- ----- ----- -1.060 RESID 55 (H): -1.908 -1.129 ----- ----- ----- -2.439 RESID 56 (E): -3.558 -0.390 ----- ----- ----- -0.740 RESID 57 (E): 2.677 -0.028 ----- ----- ----- -0.377 RESID 58 (M): -0.155 -0.125 ----- ----- ----- 1.209 RESID 59 (K): -1.753 -0.281 ----- ----- ----- -0.523 RESID 60 (K): -1.231 -0.258 ----- ----- ----- -0.129 RESID 61 (G): -6.594 ----- ----- ----- ----- -0.688 RESID 62 (P): ----- -0.586 ----- ----- ----- ----- RESID 63 (T): -7.103 -0.075 ----- ----- ----- 0.116 RESID 64 (K): 2.620 0.390 ----- ----- ----- 0.611 RESID 65 (C): 0.543 0.163 ----- ----- ----- -0.008 RESID 66 (G): -6.328 ----- ----- ----- ----- 0.303 RESID 67 (E): -3.851 -0.250 ----- ----- ----- 0.048 RESID 68 (C): -2.065 0.296 ----- ----- ----- -1.072 RESID 69 (H): -1.552 -2.143 ----- ----- ----- -0.998 RESID 70 (K): 1.983 -0.185 ----- ----- ----- -0.482 DATA CS_STAT_INFO N RMS: 3.511 ppm Count: 64 Average Difference: 0.265 +/- 3.529 ppm DATA CS_STAT_INFO HA RMS: 0.855 ppm Count: 77 Average Difference: 0.358 +/- 0.782 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.011 ppm Count: 64 Average Difference: 0.312 +/- 0.969 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.441 0.327 RESID 3 (D): N 116.646 116.646 119.711 -3.065 RESID 3 (D): HA 4.570 4.570 4.517 0.053 RESID 3 (D): H 7.252 7.252 8.022 -0.770 RESID 4 (I): N 122.597 122.597 119.510 3.087 RESID 4 (I): HA 3.774 3.774 4.182 -0.408 RESID 4 (I): H 8.202 8.202 8.150 0.052 RESID 5 (V): N 127.035 127.035 124.192 2.843 RESID 5 (V): H 8.390 8.390 8.143 0.247 RESID 6 (F): N 129.504 129.504 126.044 3.460 RESID 6 (F): HA 5.079 5.079 4.800 0.279 RESID 6 (F): H 9.545 9.545 8.350 1.195 RESID 7 (K): N 125.467 125.467 125.324 0.143 RESID 7 (K): HA 4.457 4.457 4.426 0.031 RESID 7 (K): H 8.850 8.850 8.772 0.078 RESID 8 (A): N 124.878 124.878 127.795 -2.917 RESID 8 (A): HA 4.841 4.841 4.606 0.235 RESID 8 (A): H 8.255 8.255 8.259 -0.004 RESID 9 (K): N 125.448 125.448 121.900 3.548 RESID 9 (K): HA 3.973 3.973 4.281 -0.308 RESID 9 (K): H 10.288 10.288 8.729 1.559 RESID 10 (N): N 113.783 113.783 116.576 -2.793 RESID 10 (N): HA 4.253 4.253 4.832 -0.579 RESID 10 (N): H 8.773 8.773 7.958 0.815 RESID 11 (G): N 110.396 110.396 107.375 3.021 RESID 11 (G): H 6.968 6.968 7.402 -0.434 RESID 12 (D): N 129.103 129.103 123.101 6.002 RESID 12 (D): HA 4.405 4.405 4.746 -0.341 RESID 12 (D): H 7.962 7.962 8.319 -0.357 RESID 13 (V): N 121.052 121.052 124.233 -3.181 RESID 13 (V): HA 4.274 4.274 4.536 -0.262 RESID 13 (V): H 8.620 8.620 8.072 0.548 RESID 14 (K): N 129.063 129.063 128.316 0.747 RESID 14 (K): HA 4.608 4.608 4.626 -0.018 RESID 14 (K): H 9.012 9.012 8.530 0.482 RESID 15 (F): N 127.819 127.819 124.246 3.573 RESID 15 (F): HA 5.681 5.681 5.121 0.560 RESID 15 (F): H 9.449 9.449 8.500 0.949 RESID 16 (P): HA 4.570 4.570 4.669 -0.099 RESID 17 (H): N 132.614 132.614 125.607 7.007 RESID 17 (H): HA 0.817 0.817 3.699 -2.882 RESID 17 (H): H 6.540 6.540 8.234 -1.694 RESID 18 (K): N 118.133 118.133 119.615 -1.482 RESID 18 (K): HA 2.576 2.576 3.963 -1.387 RESID 18 (K): H 7.325 7.325 8.186 -0.861 RESID 19 (A): N 120.621 120.621 120.384 0.237 RESID 19 (A): HA 3.396 3.396 4.037 -0.641 RESID 19 (A): H 7.014 7.014 8.164 -1.150 RESID 20 (H): N 116.674 116.674 116.883 -0.209 RESID 20 (H): HA 2.492 2.492 4.335 -1.843 RESID 20 (H): H 6.376 6.376 8.351 -1.975 RESID 21 (Q): N 117.448 117.448 116.459 0.989 RESID 21 (Q): HA 4.064 4.064 4.112 -0.048 RESID 21 (Q): H 6.796 6.796 8.165 -1.369 RESID 22 (K): N 115.279 115.279 117.385 -2.106 RESID 22 (K): HA 4.016 4.016 4.310 -0.294 RESID 22 (K): H 6.578 6.578 7.765 -1.187 RESID 23 (A): N 120.362 120.362 121.769 -1.407 RESID 23 (A): HA 4.194 4.194 4.339 -0.145 RESID 23 (A): H 6.963 6.963 7.473 -0.510 RESID 24 (V): N 120.608 120.608 119.286 1.322 RESID 24 (V): HA 4.597 4.597 4.439 0.158 RESID 24 (V): H 8.369 8.369 8.136 0.233 RESID 25 (P): HA 4.774 4.774 4.517 0.257 RESID 26 (D): N 117.853 117.853 120.818 -2.965 RESID 26 (D): HA 5.078 5.078 4.478 0.600 RESID 26 (D): H 7.828 7.828 8.462 -0.634 RESID 27 (C): N 123.776 123.776 124.523 -0.747 RESID 27 (C): HA 4.964 4.964 4.502 0.462 RESID 27 (C): H 8.544 8.544 8.699 -0.155 RESID 28 (K): N 114.260 114.260 121.203 -6.943 RESID 28 (K): HA 3.497 3.497 4.269 -0.772 RESID 28 (K): H 8.062 8.062 8.152 -0.090 RESID 29 (K): N 118.718 118.718 116.876 1.842 RESID 29 (K): HA 4.033 4.033 4.141 -0.108 RESID 29 (K): H 7.751 7.751 7.973 -0.222 RESID 30 (C): N 111.794 111.794 113.053 -1.259 RESID 30 (C): HA 4.640 4.640 4.493 0.147 RESID 30 (C): H 6.273 6.273 8.368 -2.095 RESID 31 (H): N 118.519 118.519 121.002 -2.483 RESID 31 (H): HA 3.065 3.065 4.907 -1.842 RESID 31 (H): H 7.120 7.120 8.627 -1.507 RESID 32 (E): N 125.364 125.364 121.591 3.773 RESID 32 (E): HA 3.696 3.696 4.171 -0.475 RESID 32 (E): H 7.986 7.986 8.102 -0.116 RESID 33 (K): N 115.015 115.015 119.683 -4.668 RESID 33 (K): HA 4.213 4.213 4.373 -0.160 RESID 33 (K): H 8.183 8.183 7.952 0.231 RESID 34 (G): N 107.428 107.428 109.585 -2.157 RESID 34 (G): H 6.624 6.624 7.829 -1.205 RESID 35 (P): HA 0.636 0.636 3.586 -2.950 RESID 36 (G): N 109.389 109.389 106.499 2.890 RESID 36 (G): H 3.873 3.873 7.799 -3.926 RESID 37 (K): N 116.850 116.850 119.713 -2.863 RESID 37 (K): HA 4.159 4.159 4.213 -0.054 RESID 37 (K): H 7.981 7.981 8.343 -0.362 RESID 38 (I): N 128.778 128.778 121.616 7.162 RESID 38 (I): HA 3.724 3.724 4.302 -0.578 RESID 38 (I): H 10.493 10.493 8.423 2.070 RESID 39 (E): N 130.536 130.536 129.803 0.733 RESID 39 (E): HA 4.018 4.018 4.292 -0.274 RESID 39 (E): H 8.595 8.595 9.210 -0.615 RESID 40 (G): N 113.068 113.068 108.801 4.267 RESID 40 (G): H 9.115 9.115 8.356 0.759 RESID 41 (F): N 121.942 121.942 120.632 1.310 RESID 41 (F): HA 4.300 4.300 4.784 -0.484 RESID 41 (F): H 8.010 8.010 7.530 0.480 RESID 42 (G): N 114.942 114.942 108.028 6.914 RESID 42 (G): H 5.768 5.768 6.293 -0.525 RESID 43 (K): N 122.844 122.844 118.554 4.290 RESID 43 (K): HA 2.302 2.302 2.905 -0.603 RESID 43 (K): H 8.884 8.884 8.325 0.559 RESID 44 (E): N 115.043 115.043 119.575 -4.532 RESID 44 (E): HA 3.044 3.044 3.778 -0.734 RESID 44 (E): H 7.923 7.923 7.980 -0.057 RESID 45 (M): N 118.080 118.080 118.380 -0.300 RESID 45 (M): HA 3.848 3.848 4.135 -0.287 RESID 45 (M): H 7.559 7.559 7.555 0.004 RESID 46 (A): N 122.871 122.871 120.141 2.730 RESID 46 (A): HA 3.960 3.960 3.767 0.193 RESID 46 (A): H 7.907 7.907 7.464 0.443 RESID 47 (H): N 113.174 113.174 116.022 -2.848 RESID 47 (H): HA 2.717 2.717 4.470 -1.753 RESID 47 (H): H 6.721 6.721 8.151 -1.430 RESID 48 (G): N 109.910 109.910 107.851 2.059 RESID 48 (G): H 6.697 6.697 8.270 -1.573 RESID 49 (K): N 125.155 125.155 121.414 3.741 RESID 49 (K): HA 3.718 3.718 4.168 -0.450 RESID 49 (K): H 8.725 8.725 8.402 0.323 RESID 50 (G): N 105.682 105.682 107.889 -2.207 RESID 50 (G): H 8.455 8.455 8.223 0.232 RESID 51 (C): N 110.903 110.903 117.637 -6.734 RESID 51 (C): HA 5.593 5.593 4.289 1.304 RESID 51 (C): H 6.640 6.640 7.532 -0.892 RESID 52 (K): N 120.482 120.482 120.933 -0.451 RESID 52 (K): HA 2.508 2.508 4.129 -1.621 RESID 52 (K): H 7.906 7.906 7.545 0.361 RESID 53 (G): N 102.630 102.630 107.565 -4.935 RESID 53 (G): H 8.549 8.549 7.959 0.590 RESID 54 (C): N 120.890 120.890 118.796 2.094 RESID 54 (C): HA 4.399 4.399 4.535 -0.136 RESID 54 (C): H 6.584 6.584 7.849 -1.265 RESID 55 (H): N 117.794 117.794 119.717 -1.923 RESID 55 (H): HA 3.710 3.710 4.744 -1.034 RESID 55 (H): H 5.404 5.404 7.671 -2.267 RESID 56 (E): N 116.823 116.823 120.291 -3.468 RESID 56 (E): HA 3.629 3.629 3.930 -0.301 RESID 56 (E): H 7.969 7.969 8.450 -0.481 RESID 57 (E): N 120.523 120.523 117.210 3.313 RESID 57 (E): HA 4.021 4.021 4.084 -0.063 RESID 57 (E): H 7.485 7.485 7.788 -0.303 RESID 58 (M): N 115.336 115.336 115.250 0.086 RESID 58 (M): HA 4.352 4.352 4.522 -0.170 RESID 58 (M): H 8.866 8.866 7.691 1.175 RESID 59 (K): N 114.369 114.369 118.046 -3.677 RESID 59 (K): HA 3.713 3.713 4.008 -0.295 RESID 59 (K): H 7.691 7.691 7.946 -0.255 RESID 60 (K): N 118.488 118.488 119.483 -0.995 RESID 60 (K): HA 4.279 4.279 4.534 -0.255 RESID 60 (K): H 7.566 7.566 7.694 -0.128 RESID 61 (G): N 103.494 103.494 110.929 -7.435 RESID 61 (G): H 7.514 7.514 8.331 -0.817 RESID 62 (P): HA 3.927 3.927 4.693 -0.766 RESID 63 (T): N 109.032 109.032 113.295 -4.263 RESID 63 (T): HA 4.403 4.403 4.404 -0.001 RESID 63 (T): H 8.271 8.271 8.183 0.088 RESID 64 (K): N 124.136 124.136 122.617 1.519 RESID 64 (K): HA 5.116 5.116 4.695 0.421 RESID 64 (K): H 8.437 8.437 7.422 1.015 RESID 65 (C): N 118.006 118.006 117.246 0.760 RESID 65 (C): HA 4.769 4.769 4.603 0.166 RESID 65 (C): H 8.731 8.731 8.650 0.081 RESID 66 (G): N 101.862 101.862 107.938 -6.076 RESID 66 (G): H 8.809 8.809 8.493 0.316 RESID 67 (E): N 116.476 116.476 120.040 -3.564 RESID 67 (E): HA 4.161 4.161 4.507 -0.346 RESID 67 (E): H 7.694 7.694 7.646 0.048 RESID 68 (C): N 114.694 114.694 116.853 -2.159 RESID 68 (C): HA 4.703 4.703 4.408 0.295 RESID 68 (C): H 6.422 6.422 7.489 -1.067 RESID 69 (H): N 117.752 117.752 119.106 -1.354 RESID 69 (H): HA 2.740 2.740 4.934 -2.194 RESID 69 (H): H 6.901 6.901 8.123 -1.222 RESID 70 (K): N 123.740 123.740 123.420 0.320 RESID 70 (K): HA 4.240 4.240 4.494 -0.254 RESID 70 (K): H 7.214 7.214 7.736 -0.522 N HA C CA CB H RESID 3 (D): -3.065 0.053 ----- ----- ----- -0.770 RESID 4 (I): 3.087 -0.408 ----- ----- ----- 0.052 RESID 5 (V): 2.843 ----- ----- ----- ----- 0.247 RESID 6 (F): 3.460 0.279 ----- ----- ----- 1.195 RESID 7 (K): 0.143 0.031 ----- ----- ----- 0.078 RESID 8 (A): -2.917 0.235 ----- ----- ----- -0.004 RESID 9 (K): 3.548 -0.308 ----- ----- ----- 1.559 RESID 10 (N): -2.793 -0.579 ----- ----- ----- 0.815 RESID 11 (G): 3.021 ----- ----- ----- ----- -0.434 RESID 12 (D): 6.002 -0.341 ----- ----- ----- -0.357 RESID 13 (V): -3.181 -0.262 ----- ----- ----- 0.548 RESID 14 (K): 0.747 -0.018 ----- ----- ----- 0.482 RESID 15 (F): 3.573 0.560 ----- ----- ----- 0.949 RESID 16 (P): ----- -0.099 ----- ----- ----- ----- RESID 17 (H): 7.007 -2.882 ----- ----- ----- -1.694 RESID 18 (K): -1.482 -1.387 ----- ----- ----- -0.861 RESID 19 (A): 0.237 -0.641 ----- ----- ----- -1.150 RESID 20 (H): -0.209 -1.843 ----- ----- ----- -1.975 RESID 21 (Q): 0.989 -0.048 ----- ----- ----- -1.369 RESID 22 (K): -2.106 -0.294 ----- ----- ----- -1.187 RESID 23 (A): -1.407 -0.145 ----- ----- ----- -0.510 RESID 24 (V): 1.322 0.158 ----- ----- ----- 0.233 RESID 25 (P): ----- 0.257 ----- ----- ----- ----- RESID 26 (D): -2.965 0.600 ----- ----- ----- -0.634 RESID 27 (C): -0.747 0.462 ----- ----- ----- -0.155 RESID 28 (K): -6.943 -0.772 ----- ----- ----- -0.090 RESID 29 (K): 1.842 -0.108 ----- ----- ----- -0.222 RESID 30 (C): -1.259 0.147 ----- ----- ----- -2.095 RESID 31 (H): -2.483 -1.842 ----- ----- ----- -1.507 RESID 32 (E): 3.773 -0.475 ----- ----- ----- -0.116 RESID 33 (K): -4.668 -0.160 ----- ----- ----- 0.231 RESID 34 (G): -2.157 ----- ----- ----- ----- -1.205 RESID 35 (P): ----- -2.950 ----- ----- ----- ----- RESID 36 (G): 2.890 ----- ----- ----- ----- -3.926 RESID 37 (K): -2.863 -0.054 ----- ----- ----- -0.362 RESID 38 (I): 7.162 -0.578 ----- ----- ----- 2.070 RESID 39 (E): 0.733 -0.274 ----- ----- ----- -0.615 RESID 40 (G): 4.267 ----- ----- ----- ----- 0.759 RESID 41 (F): 1.310 -0.484 ----- ----- ----- 0.480 RESID 42 (G): 6.914 ----- ----- ----- ----- -0.525 RESID 43 (K): 4.290 -0.603 ----- ----- ----- 0.559 RESID 44 (E): -4.532 -0.734 ----- ----- ----- -0.057 RESID 45 (M): -0.300 -0.287 ----- ----- ----- 0.004 RESID 46 (A): 2.730 0.193 ----- ----- ----- 0.443 RESID 47 (H): -2.848 -1.753 ----- ----- ----- -1.430 RESID 48 (G): 2.059 ----- ----- ----- ----- -1.573 RESID 49 (K): 3.741 -0.450 ----- ----- ----- 0.323 RESID 50 (G): -2.207 ----- ----- ----- ----- 0.232 RESID 51 (C): -6.734 1.304 ----- ----- ----- -0.892 RESID 52 (K): -0.451 -1.621 ----- ----- ----- 0.361 RESID 53 (G): -4.935 ----- ----- ----- ----- 0.590 RESID 54 (C): 2.094 -0.136 ----- ----- ----- -1.265 RESID 55 (H): -1.923 -1.034 ----- ----- ----- -2.267 RESID 56 (E): -3.468 -0.301 ----- ----- ----- -0.481 RESID 57 (E): 3.313 -0.063 ----- ----- ----- -0.303 RESID 58 (M): 0.086 -0.170 ----- ----- ----- 1.175 RESID 59 (K): -3.677 -0.295 ----- ----- ----- -0.255 RESID 60 (K): -0.995 -0.255 ----- ----- ----- -0.128 RESID 61 (G): -7.435 ----- ----- ----- ----- -0.817 RESID 62 (P): ----- -0.766 ----- ----- ----- ----- RESID 63 (T): -4.263 -0.001 ----- ----- ----- 0.088 RESID 64 (K): 1.519 0.421 ----- ----- ----- 1.015 RESID 65 (C): 0.760 0.166 ----- ----- ----- 0.081 RESID 66 (G): -6.076 ----- ----- ----- ----- 0.316 RESID 67 (E): -3.564 -0.346 ----- ----- ----- 0.048 RESID 68 (C): -2.159 0.295 ----- ----- ----- -1.067 RESID 69 (H): -1.354 -2.194 ----- ----- ----- -1.222 RESID 70 (K): 0.320 -0.254 ----- ----- ----- -0.522 DATA CS_STAT_INFO N RMS: 3.465 ppm Count: 64 Average Difference: 0.193 +/- 3.487 ppm DATA CS_STAT_INFO HA RMS: 0.856 ppm Count: 77 Average Difference: 0.375 +/- 0.775 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.039 ppm Count: 64 Average Difference: 0.299 +/- 1.003 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.492 0.276 RESID 3 (D): N 116.646 116.646 117.944 -1.298 RESID 3 (D): HA 4.570 4.570 4.470 0.100 RESID 3 (D): H 7.252 7.252 7.920 -0.668 RESID 4 (I): N 122.597 122.597 118.742 3.855 RESID 4 (I): HA 3.774 3.774 4.139 -0.365 RESID 4 (I): H 8.202 8.202 8.172 0.030 RESID 5 (V): N 127.035 127.035 124.295 2.740 RESID 5 (V): H 8.390 8.390 8.149 0.241 RESID 6 (F): N 129.504 129.504 125.627 3.877 RESID 6 (F): HA 5.079 5.079 4.752 0.327 RESID 6 (F): H 9.545 9.545 8.298 1.247 RESID 7 (K): N 125.467 125.467 125.457 0.010 RESID 7 (K): HA 4.457 4.457 4.364 0.093 RESID 7 (K): H 8.850 8.850 8.803 0.047 RESID 8 (A): N 124.878 124.878 128.067 -3.189 RESID 8 (A): HA 4.841 4.841 4.636 0.205 RESID 8 (A): H 8.255 8.255 8.196 0.059 RESID 9 (K): N 125.448 125.448 121.753 3.695 RESID 9 (K): HA 3.973 3.973 4.292 -0.319 RESID 9 (K): H 10.288 10.288 8.731 1.557 RESID 10 (N): N 113.783 113.783 116.570 -2.787 RESID 10 (N): HA 4.253 4.253 4.836 -0.583 RESID 10 (N): H 8.773 8.773 7.973 0.800 RESID 11 (G): N 110.396 110.396 107.321 3.075 RESID 11 (G): H 6.968 6.968 7.465 -0.497 RESID 12 (D): N 129.103 129.103 122.588 6.515 RESID 12 (D): HA 4.405 4.405 4.727 -0.322 RESID 12 (D): H 7.962 7.962 8.291 -0.329 RESID 13 (V): N 121.052 121.052 124.327 -3.275 RESID 13 (V): HA 4.274 4.274 4.503 -0.229 RESID 13 (V): H 8.620 8.620 8.100 0.520 RESID 14 (K): N 129.063 129.063 128.531 0.532 RESID 14 (K): HA 4.608 4.608 4.636 -0.028 RESID 14 (K): H 9.012 9.012 8.553 0.459 RESID 15 (F): N 127.819 127.819 124.613 3.206 RESID 15 (F): HA 5.681 5.681 5.120 0.561 RESID 15 (F): H 9.449 9.449 8.505 0.944 RESID 16 (P): HA 4.570 4.570 4.541 0.029 RESID 17 (H): N 132.614 132.614 125.439 7.175 RESID 17 (H): HA 0.817 0.817 3.653 -2.836 RESID 17 (H): H 6.540 6.540 8.245 -1.705 RESID 18 (K): N 118.133 118.133 119.582 -1.449 RESID 18 (K): HA 2.576 2.576 4.004 -1.428 RESID 18 (K): H 7.325 7.325 8.285 -0.960 RESID 19 (A): N 120.621 120.621 121.804 -1.183 RESID 19 (A): HA 3.396 3.396 4.026 -0.630 RESID 19 (A): H 7.014 7.014 8.219 -1.205 RESID 20 (H): N 116.674 116.674 116.058 0.616 RESID 20 (H): HA 2.492 2.492 4.363 -1.871 RESID 20 (H): H 6.376 6.376 8.364 -1.988 RESID 21 (Q): N 117.448 117.448 116.585 0.863 RESID 21 (Q): HA 4.064 4.064 4.120 -0.056 RESID 21 (Q): H 6.796 6.796 8.139 -1.343 RESID 22 (K): N 115.279 115.279 117.268 -1.989 RESID 22 (K): HA 4.016 4.016 4.331 -0.315 RESID 22 (K): H 6.578 6.578 7.576 -0.998 RESID 23 (A): N 120.362 120.362 122.073 -1.711 RESID 23 (A): HA 4.194 4.194 4.315 -0.121 RESID 23 (A): H 6.963 6.963 7.549 -0.586 RESID 24 (V): N 120.608 120.608 119.288 1.320 RESID 24 (V): HA 4.597 4.597 4.534 0.063 RESID 24 (V): H 8.369 8.369 8.094 0.275 RESID 25 (P): HA 4.774 4.774 4.546 0.228 RESID 26 (D): N 117.853 117.853 120.971 -3.118 RESID 26 (D): HA 5.078 5.078 4.490 0.588 RESID 26 (D): H 7.828 7.828 8.498 -0.670 RESID 27 (C): N 123.776 123.776 125.304 -1.528 RESID 27 (C): HA 4.964 4.964 4.449 0.515 RESID 27 (C): H 8.544 8.544 8.714 -0.170 RESID 28 (K): N 114.260 114.260 120.878 -6.618 RESID 28 (K): HA 3.497 3.497 4.238 -0.741 RESID 28 (K): H 8.062 8.062 8.229 -0.167 RESID 29 (K): N 118.718 118.718 116.180 2.538 RESID 29 (K): HA 4.033 4.033 4.151 -0.118 RESID 29 (K): H 7.751 7.751 7.714 0.037 RESID 30 (C): N 111.794 111.794 113.251 -1.457 RESID 30 (C): HA 4.640 4.640 4.497 0.143 RESID 30 (C): H 6.273 6.273 8.387 -2.114 RESID 31 (H): N 118.519 118.519 121.085 -2.566 RESID 31 (H): HA 3.065 3.065 4.896 -1.831 RESID 31 (H): H 7.120 7.120 8.661 -1.541 RESID 32 (E): N 125.364 125.364 121.619 3.745 RESID 32 (E): HA 3.696 3.696 4.191 -0.495 RESID 32 (E): H 7.986 7.986 8.296 -0.310 RESID 33 (K): N 115.015 115.015 119.485 -4.470 RESID 33 (K): HA 4.213 4.213 4.373 -0.160 RESID 33 (K): H 8.183 8.183 7.954 0.229 RESID 34 (G): N 107.428 107.428 109.460 -2.032 RESID 34 (G): H 6.624 6.624 7.670 -1.046 RESID 35 (P): HA 0.636 0.636 3.590 -2.954 RESID 36 (G): N 109.389 109.389 105.675 3.714 RESID 36 (G): H 3.873 3.873 7.498 -3.625 RESID 37 (K): N 116.850 116.850 121.496 -4.646 RESID 37 (K): HA 4.159 4.159 4.565 -0.406 RESID 37 (K): H 7.981 7.981 8.330 -0.349 RESID 38 (I): N 128.778 128.778 121.390 7.388 RESID 38 (I): HA 3.724 3.724 4.387 -0.663 RESID 38 (I): H 10.493 10.493 8.509 1.984 RESID 39 (E): N 130.536 130.536 129.339 1.197 RESID 39 (E): HA 4.018 4.018 4.322 -0.304 RESID 39 (E): H 8.595 8.595 9.238 -0.643 RESID 40 (G): N 113.068 113.068 108.060 5.008 RESID 40 (G): H 9.115 9.115 8.251 0.864 RESID 41 (F): N 121.942 121.942 120.653 1.289 RESID 41 (F): HA 4.300 4.300 4.779 -0.479 RESID 41 (F): H 8.010 8.010 7.491 0.519 RESID 42 (G): N 114.942 114.942 108.069 6.873 RESID 42 (G): H 5.768 5.768 6.307 -0.539 RESID 43 (K): N 122.844 122.844 118.504 4.340 RESID 43 (K): HA 2.302 2.302 2.901 -0.599 RESID 43 (K): H 8.884 8.884 8.342 0.542 RESID 44 (E): N 115.043 115.043 119.678 -4.635 RESID 44 (E): HA 3.044 3.044 3.766 -0.722 RESID 44 (E): H 7.923 7.923 7.959 -0.036 RESID 45 (M): N 118.080 118.080 118.537 -0.457 RESID 45 (M): HA 3.848 3.848 4.127 -0.279 RESID 45 (M): H 7.559 7.559 7.572 -0.013 RESID 46 (A): N 122.871 122.871 120.110 2.761 RESID 46 (A): HA 3.960 3.960 3.766 0.194 RESID 46 (A): H 7.907 7.907 7.470 0.437 RESID 47 (H): N 113.174 113.174 116.055 -2.881 RESID 47 (H): HA 2.717 2.717 4.471 -1.754 RESID 47 (H): H 6.721 6.721 8.142 -1.421 RESID 48 (G): N 109.910 109.910 107.904 2.006 RESID 48 (G): H 6.697 6.697 8.254 -1.557 RESID 49 (K): N 125.155 125.155 121.266 3.889 RESID 49 (K): HA 3.718 3.718 4.159 -0.441 RESID 49 (K): H 8.725 8.725 8.426 0.299 RESID 50 (G): N 105.682 105.682 107.812 -2.130 RESID 50 (G): H 8.455 8.455 8.220 0.235 RESID 51 (C): N 110.903 110.903 117.636 -6.733 RESID 51 (C): HA 5.593 5.593 4.299 1.294 RESID 51 (C): H 6.640 6.640 7.541 -0.901 RESID 52 (K): N 120.482 120.482 121.016 -0.534 RESID 52 (K): HA 2.508 2.508 4.128 -1.620 RESID 52 (K): H 7.906 7.906 7.553 0.353 RESID 53 (G): N 102.630 102.630 107.340 -4.710 RESID 53 (G): H 8.549 8.549 7.977 0.572 RESID 54 (C): N 120.890 120.890 118.458 2.432 RESID 54 (C): HA 4.399 4.399 4.532 -0.133 RESID 54 (C): H 6.584 6.584 7.740 -1.156 RESID 55 (H): N 117.794 117.794 119.621 -1.827 RESID 55 (H): HA 3.710 3.710 4.853 -1.143 RESID 55 (H): H 5.404 5.404 7.666 -2.262 RESID 56 (E): N 116.823 116.823 120.401 -3.578 RESID 56 (E): HA 3.629 3.629 4.016 -0.387 RESID 56 (E): H 7.969 7.969 8.533 -0.564 RESID 57 (E): N 120.523 120.523 117.768 2.755 RESID 57 (E): HA 4.021 4.021 4.056 -0.035 RESID 57 (E): H 7.485 7.485 7.872 -0.387 RESID 58 (M): N 115.336 115.336 115.389 -0.053 RESID 58 (M): HA 4.352 4.352 4.472 -0.120 RESID 58 (M): H 8.866 8.866 7.708 1.158 RESID 59 (K): N 114.369 114.369 116.121 -1.752 RESID 59 (K): HA 3.713 3.713 4.004 -0.291 RESID 59 (K): H 7.691 7.691 8.208 -0.517 RESID 60 (K): N 118.488 118.488 119.835 -1.347 RESID 60 (K): HA 4.279 4.279 4.556 -0.277 RESID 60 (K): H 7.566 7.566 7.716 -0.150 RESID 61 (G): N 103.494 103.494 111.115 -7.621 RESID 61 (G): H 7.514 7.514 8.265 -0.751 RESID 62 (P): HA 3.927 3.927 4.573 -0.646 RESID 63 (T): N 109.032 109.032 115.636 -6.604 RESID 63 (T): HA 4.403 4.403 4.456 -0.053 RESID 63 (T): H 8.271 8.271 8.166 0.105 RESID 64 (K): N 124.136 124.136 122.234 1.902 RESID 64 (K): HA 5.116 5.116 4.632 0.484 RESID 64 (K): H 8.437 8.437 7.673 0.764 RESID 65 (C): N 118.006 118.006 117.190 0.816 RESID 65 (C): HA 4.769 4.769 4.606 0.163 RESID 65 (C): H 8.731 8.731 8.634 0.097 RESID 66 (G): N 101.862 101.862 107.920 -6.058 RESID 66 (G): H 8.809 8.809 8.486 0.323 RESID 67 (E): N 116.476 116.476 119.962 -3.486 RESID 67 (E): HA 4.161 4.161 4.510 -0.349 RESID 67 (E): H 7.694 7.694 7.651 0.043 RESID 68 (C): N 114.694 114.694 116.917 -2.223 RESID 68 (C): HA 4.703 4.703 4.430 0.273 RESID 68 (C): H 6.422 6.422 7.488 -1.066 RESID 69 (H): N 117.752 117.752 119.275 -1.523 RESID 69 (H): HA 2.740 2.740 4.922 -2.182 RESID 69 (H): H 6.901 6.901 8.129 -1.228 RESID 70 (K): N 123.740 123.740 123.691 0.049 RESID 70 (K): HA 4.240 4.240 4.465 -0.225 RESID 70 (K): H 7.214 7.214 7.779 -0.565 N HA C CA CB H RESID 3 (D): -1.298 0.100 ----- ----- ----- -0.668 RESID 4 (I): 3.855 -0.365 ----- ----- ----- 0.030 RESID 5 (V): 2.740 ----- ----- ----- ----- 0.241 RESID 6 (F): 3.877 0.327 ----- ----- ----- 1.247 RESID 7 (K): 0.010 0.093 ----- ----- ----- 0.047 RESID 8 (A): -3.189 0.205 ----- ----- ----- 0.059 RESID 9 (K): 3.695 -0.319 ----- ----- ----- 1.557 RESID 10 (N): -2.787 -0.583 ----- ----- ----- 0.800 RESID 11 (G): 3.075 ----- ----- ----- ----- -0.497 RESID 12 (D): 6.515 -0.322 ----- ----- ----- -0.329 RESID 13 (V): -3.275 -0.229 ----- ----- ----- 0.520 RESID 14 (K): 0.532 -0.028 ----- ----- ----- 0.459 RESID 15 (F): 3.206 0.561 ----- ----- ----- 0.944 RESID 16 (P): ----- 0.029 ----- ----- ----- ----- RESID 17 (H): 7.175 -2.836 ----- ----- ----- -1.705 RESID 18 (K): -1.449 -1.428 ----- ----- ----- -0.960 RESID 19 (A): -1.183 -0.630 ----- ----- ----- -1.205 RESID 20 (H): 0.616 -1.871 ----- ----- ----- -1.988 RESID 21 (Q): 0.863 -0.056 ----- ----- ----- -1.343 RESID 22 (K): -1.989 -0.315 ----- ----- ----- -0.998 RESID 23 (A): -1.711 -0.121 ----- ----- ----- -0.586 RESID 24 (V): 1.320 0.063 ----- ----- ----- 0.275 RESID 25 (P): ----- 0.228 ----- ----- ----- ----- RESID 26 (D): -3.118 0.588 ----- ----- ----- -0.670 RESID 27 (C): -1.528 0.515 ----- ----- ----- -0.170 RESID 28 (K): -6.618 -0.741 ----- ----- ----- -0.167 RESID 29 (K): 2.538 -0.118 ----- ----- ----- 0.037 RESID 30 (C): -1.457 0.143 ----- ----- ----- -2.114 RESID 31 (H): -2.566 -1.831 ----- ----- ----- -1.541 RESID 32 (E): 3.745 -0.495 ----- ----- ----- -0.310 RESID 33 (K): -4.470 -0.160 ----- ----- ----- 0.229 RESID 34 (G): -2.032 ----- ----- ----- ----- -1.046 RESID 35 (P): ----- -2.954 ----- ----- ----- ----- RESID 36 (G): 3.714 ----- ----- ----- ----- -3.625 RESID 37 (K): -4.646 -0.406 ----- ----- ----- -0.349 RESID 38 (I): 7.388 -0.663 ----- ----- ----- 1.984 RESID 39 (E): 1.197 -0.304 ----- ----- ----- -0.643 RESID 40 (G): 5.008 ----- ----- ----- ----- 0.864 RESID 41 (F): 1.289 -0.479 ----- ----- ----- 0.519 RESID 42 (G): 6.873 ----- ----- ----- ----- -0.539 RESID 43 (K): 4.340 -0.599 ----- ----- ----- 0.542 RESID 44 (E): -4.635 -0.722 ----- ----- ----- -0.036 RESID 45 (M): -0.457 -0.279 ----- ----- ----- -0.013 RESID 46 (A): 2.761 0.194 ----- ----- ----- 0.437 RESID 47 (H): -2.881 -1.754 ----- ----- ----- -1.421 RESID 48 (G): 2.006 ----- ----- ----- ----- -1.557 RESID 49 (K): 3.889 -0.441 ----- ----- ----- 0.299 RESID 50 (G): -2.130 ----- ----- ----- ----- 0.235 RESID 51 (C): -6.733 1.294 ----- ----- ----- -0.901 RESID 52 (K): -0.534 -1.620 ----- ----- ----- 0.353 RESID 53 (G): -4.710 ----- ----- ----- ----- 0.572 RESID 54 (C): 2.432 -0.133 ----- ----- ----- -1.156 RESID 55 (H): -1.827 -1.143 ----- ----- ----- -2.262 RESID 56 (E): -3.578 -0.387 ----- ----- ----- -0.564 RESID 57 (E): 2.755 -0.035 ----- ----- ----- -0.387 RESID 58 (M): -0.053 -0.120 ----- ----- ----- 1.158 RESID 59 (K): -1.752 -0.291 ----- ----- ----- -0.517 RESID 60 (K): -1.347 -0.277 ----- ----- ----- -0.150 RESID 61 (G): -7.621 ----- ----- ----- ----- -0.751 RESID 62 (P): ----- -0.646 ----- ----- ----- ----- RESID 63 (T): -6.604 -0.053 ----- ----- ----- 0.105 RESID 64 (K): 1.902 0.484 ----- ----- ----- 0.764 RESID 65 (C): 0.816 0.163 ----- ----- ----- 0.097 RESID 66 (G): -6.058 ----- ----- ----- ----- 0.323 RESID 67 (E): -3.486 -0.349 ----- ----- ----- 0.043 RESID 68 (C): -2.223 0.273 ----- ----- ----- -1.066 RESID 69 (H): -1.523 -2.182 ----- ----- ----- -1.228 RESID 70 (K): 0.049 -0.225 ----- ----- ----- -0.565 DATA CS_STAT_INFO N RMS: 3.596 ppm Count: 64 Average Difference: 0.176 +/- 3.620 ppm DATA CS_STAT_INFO HA RMS: 0.858 ppm Count: 77 Average Difference: 0.383 +/- 0.772 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.015 ppm Count: 64 Average Difference: 0.301 +/- 0.977 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.768 4.768 4.292 0.476 RESID 3 (D): N 116.646 116.646 118.995 -2.349 RESID 3 (D): HA 4.570 4.570 4.526 0.044 RESID 3 (D): H 7.252 7.252 7.937 -0.685 RESID 4 (I): N 122.597 122.597 119.007 3.590 RESID 4 (I): HA 3.774 3.774 4.176 -0.402 RESID 4 (I): H 8.202 8.202 7.925 0.277 RESID 5 (V): N 127.035 127.035 123.967 3.068 RESID 5 (V): H 8.390 8.390 8.193 0.197 RESID 6 (F): N 129.504 129.504 126.009 3.495 RESID 6 (F): HA 5.079 5.079 4.741 0.338 RESID 6 (F): H 9.545 9.545 8.249 1.296 RESID 7 (K): N 125.467 125.467 126.885 -1.418 RESID 7 (K): HA 4.457 4.457 4.657 -0.200 RESID 7 (K): H 8.850 8.850 8.774 0.076 RESID 8 (A): N 124.878 124.878 126.910 -2.032 RESID 8 (A): HA 4.841 4.841 4.813 0.028 RESID 8 (A): H 8.255 8.255 8.444 -0.189 RESID 9 (K): N 125.448 125.448 121.952 3.496 RESID 9 (K): HA 3.973 3.973 4.299 -0.326 RESID 9 (K): H 10.288 10.288 8.763 1.525 RESID 10 (N): N 113.783 113.783 116.482 -2.699 RESID 10 (N): HA 4.253 4.253 4.856 -0.603 RESID 10 (N): H 8.773 8.773 8.019 0.754 RESID 11 (G): N 110.396 110.396 107.574 2.822 RESID 11 (G): H 6.968 6.968 7.441 -0.473 RESID 12 (D): N 129.103 129.103 123.118 5.985 RESID 12 (D): HA 4.405 4.405 4.775 -0.370 RESID 12 (D): H 7.962 7.962 8.387 -0.425 RESID 13 (V): N 121.052 121.052 125.408 -4.356 RESID 13 (V): HA 4.274 4.274 4.443 -0.169 RESID 13 (V): H 8.620 8.620 8.145 0.475 RESID 14 (K): N 129.063 129.063 126.799 2.264 RESID 14 (K): HA 4.608 4.608 4.491 0.117 RESID 14 (K): H 9.012 9.012 8.109 0.903 RESID 15 (F): N 127.819 127.819 124.161 3.658 RESID 15 (F): HA 5.681 5.681 5.071 0.610 RESID 15 (F): H 9.449 9.449 8.642 0.807 RESID 16 (P): HA 4.570 4.570 4.560 0.010 RESID 17 (H): N 132.614 132.614 126.730 5.884 RESID 17 (H): HA 0.817 0.817 3.952 -3.135 RESID 17 (H): H 6.540 6.540 8.414 -1.874 RESID 18 (K): N 118.133 118.133 120.064 -1.931 RESID 18 (K): HA 2.576 2.576 4.048 -1.472 RESID 18 (K): H 7.325 7.325 7.999 -0.674 RESID 19 (A): N 120.621 120.621 118.708 1.913 RESID 19 (A): HA 3.396 3.396 4.143 -0.747 RESID 19 (A): H 7.014 7.014 7.857 -0.843 RESID 20 (H): N 116.674 116.674 117.781 -1.107 RESID 20 (H): HA 2.492 2.492 4.262 -1.770 RESID 20 (H): H 6.376 6.376 7.979 -1.603 RESID 21 (Q): N 117.448 117.448 116.801 0.647 RESID 21 (Q): HA 4.064 4.064 4.147 -0.083 RESID 21 (Q): H 6.796 6.796 8.170 -1.374 RESID 22 (K): N 115.279 115.279 117.684 -2.405 RESID 22 (K): HA 4.016 4.016 4.369 -0.353 RESID 22 (K): H 6.578 6.578 8.003 -1.425 RESID 23 (A): N 120.362 120.362 122.591 -2.229 RESID 23 (A): HA 4.194 4.194 4.150 0.044 RESID 23 (A): H 6.963 6.963 8.147 -1.184 RESID 24 (V): N 120.608 120.608 118.768 1.840 RESID 24 (V): HA 4.597 4.597 4.431 0.166 RESID 24 (V): H 8.369 8.369 7.548 0.821 RESID 25 (P): HA 4.774 4.774 4.489 0.285 RESID 26 (D): N 117.853 117.853 120.967 -3.114 RESID 26 (D): HA 5.078 5.078 4.493 0.585 RESID 26 (D): H 7.828 7.828 8.472 -0.644 RESID 27 (C): N 123.776 123.776 124.664 -0.888 RESID 27 (C): HA 4.964 4.964 4.494 0.470 RESID 27 (C): H 8.544 8.544 8.753 -0.209 RESID 28 (K): N 114.260 114.260 120.987 -6.727 RESID 28 (K): HA 3.497 3.497 4.252 -0.755 RESID 28 (K): H 8.062 8.062 7.990 0.072 RESID 29 (K): N 118.718 118.718 117.073 1.645 RESID 29 (K): HA 4.033 4.033 4.148 -0.115 RESID 29 (K): H 7.751 7.751 7.834 -0.083 RESID 30 (C): N 111.794 111.794 113.387 -1.593 RESID 30 (C): HA 4.640 4.640 4.470 0.170 RESID 30 (C): H 6.273 6.273 8.398 -2.125 RESID 31 (H): N 118.519 118.519 121.316 -2.797 RESID 31 (H): HA 3.065 3.065 4.854 -1.789 RESID 31 (H): H 7.120 7.120 8.714 -1.594 RESID 32 (E): N 125.364 125.364 122.242 3.122 RESID 32 (E): HA 3.696 3.696 4.235 -0.539 RESID 32 (E): H 7.986 7.986 8.341 -0.355 RESID 33 (K): N 115.015 115.015 119.591 -4.576 RESID 33 (K): HA 4.213 4.213 4.400 -0.187 RESID 33 (K): H 8.183 8.183 7.883 0.300 RESID 34 (G): N 107.428 107.428 109.351 -1.923 RESID 34 (G): H 6.624 6.624 7.587 -0.963 RESID 35 (P): HA 0.636 0.636 3.475 -2.839 RESID 36 (G): N 109.389 109.389 107.431 1.958 RESID 36 (G): H 3.873 3.873 7.541 -3.668 RESID 37 (K): N 116.850 116.850 120.782 -3.932 RESID 37 (K): HA 4.159 4.159 4.438 -0.279 RESID 37 (K): H 7.981 7.981 8.301 -0.320 RESID 38 (I): N 128.778 128.778 122.791 5.987 RESID 38 (I): HA 3.724 3.724 4.323 -0.599 RESID 38 (I): H 10.493 10.493 8.561 1.932 RESID 39 (E): N 130.536 130.536 128.271 2.265 RESID 39 (E): HA 4.018 4.018 4.360 -0.342 RESID 39 (E): H 8.595 8.595 9.016 -0.421 RESID 40 (G): N 113.068 113.068 108.083 4.985 RESID 40 (G): H 9.115 9.115 8.154 0.961 RESID 41 (F): N 121.942 121.942 120.720 1.222 RESID 41 (F): HA 4.300 4.300 4.772 -0.472 RESID 41 (F): H 8.010 8.010 7.495 0.515 RESID 42 (G): N 114.942 114.942 108.341 6.601 RESID 42 (G): H 5.768 5.768 6.379 -0.611 RESID 43 (K): N 122.844 122.844 118.598 4.246 RESID 43 (K): HA 2.302 2.302 2.896 -0.594 RESID 43 (K): H 8.884 8.884 8.311 0.573 RESID 44 (E): N 115.043 115.043 119.445 -4.402 RESID 44 (E): HA 3.044 3.044 3.799 -0.755 RESID 44 (E): H 7.923 7.923 8.009 -0.086 RESID 45 (M): N 118.080 118.080 118.484 -0.404 RESID 45 (M): HA 3.848 3.848 4.201 -0.353 RESID 45 (M): H 7.559 7.559 7.610 -0.051 RESID 46 (A): N 122.871 122.871 120.212 2.659 RESID 46 (A): HA 3.960 3.960 3.808 0.152 RESID 46 (A): H 7.907 7.907 7.617 0.290 RESID 47 (H): N 113.174 113.174 116.020 -2.846 RESID 47 (H): HA 2.717 2.717 4.489 -1.772 RESID 47 (H): H 6.721 6.721 8.111 -1.390 RESID 48 (G): N 109.910 109.910 107.780 2.130 RESID 48 (G): H 6.697 6.697 8.194 -1.497 RESID 49 (K): N 125.155 125.155 121.500 3.655 RESID 49 (K): HA 3.718 3.718 4.165 -0.447 RESID 49 (K): H 8.725 8.725 8.394 0.331 RESID 50 (G): N 105.682 105.682 107.778 -2.096 RESID 50 (G): H 8.455 8.455 8.220 0.235 RESID 51 (C): N 110.903 110.903 117.371 -6.468 RESID 51 (C): HA 5.593 5.593 4.326 1.267 RESID 51 (C): H 6.640 6.640 7.532 -0.892 RESID 52 (K): N 120.482 120.482 120.433 0.049 RESID 52 (K): HA 2.508 2.508 4.189 -1.681 RESID 52 (K): H 7.906 7.906 7.602 0.304 RESID 53 (G): N 102.630 102.630 108.032 -5.402 RESID 53 (G): H 8.549 8.549 8.027 0.522 RESID 54 (C): N 120.890 120.890 118.934 1.956 RESID 54 (C): HA 4.399 4.399 4.546 -0.147 RESID 54 (C): H 6.584 6.584 8.125 -1.541 RESID 55 (H): N 117.794 117.794 119.639 -1.845 RESID 55 (H): HA 3.710 3.710 4.858 -1.148 RESID 55 (H): H 5.404 5.404 7.657 -2.253 RESID 56 (E): N 116.823 116.823 120.482 -3.659 RESID 56 (E): HA 3.629 3.629 4.042 -0.413 RESID 56 (E): H 7.969 7.969 8.576 -0.607 RESID 57 (E): N 120.523 120.523 117.728 2.795 RESID 57 (E): HA 4.021 4.021 4.046 -0.025 RESID 57 (E): H 7.485 7.485 7.847 -0.362 RESID 58 (M): N 115.336 115.336 115.362 -0.026 RESID 58 (M): HA 4.352 4.352 4.478 -0.126 RESID 58 (M): H 8.866 8.866 7.557 1.309 RESID 59 (K): N 114.369 114.369 116.147 -1.778 RESID 59 (K): HA 3.713 3.713 4.010 -0.297 RESID 59 (K): H 7.691 7.691 8.194 -0.503 RESID 60 (K): N 118.488 118.488 119.796 -1.308 RESID 60 (K): HA 4.279 4.279 4.537 -0.258 RESID 60 (K): H 7.566 7.566 7.871 -0.305 RESID 61 (G): N 103.494 103.494 110.220 -6.726 RESID 61 (G): H 7.514 7.514 8.196 -0.682 RESID 62 (P): HA 3.927 3.927 4.642 -0.715 RESID 63 (T): N 109.032 109.032 113.093 -4.061 RESID 63 (T): HA 4.403 4.403 4.542 -0.139 RESID 63 (T): H 8.271 8.271 8.160 0.111 RESID 64 (K): N 124.136 124.136 121.367 2.769 RESID 64 (K): HA 5.116 5.116 4.682 0.434 RESID 64 (K): H 8.437 8.437 7.700 0.737 RESID 65 (C): N 118.006 118.006 117.097 0.909 RESID 65 (C): HA 4.769 4.769 4.631 0.138 RESID 65 (C): H 8.731 8.731 8.723 0.008 RESID 66 (G): N 101.862 101.862 107.895 -6.033 RESID 66 (G): H 8.809 8.809 8.488 0.321 RESID 67 (E): N 116.476 116.476 120.135 -3.659 RESID 67 (E): HA 4.161 4.161 4.393 -0.232 RESID 67 (E): H 7.694 7.694 7.644 0.050 RESID 68 (C): N 114.694 114.694 116.954 -2.260 RESID 68 (C): HA 4.703 4.703 4.437 0.266 RESID 68 (C): H 6.422 6.422 7.480 -1.058 RESID 69 (H): N 117.752 117.752 119.616 -1.864 RESID 69 (H): HA 2.740 2.740 4.870 -2.130 RESID 69 (H): H 6.901 6.901 7.959 -1.058 RESID 70 (K): N 123.740 123.740 122.453 1.287 RESID 70 (K): HA 4.240 4.240 4.401 -0.161 RESID 70 (K): H 7.214 7.214 7.694 -0.480 N HA C CA CB H RESID 3 (D): -2.349 0.044 ----- ----- ----- -0.685 RESID 4 (I): 3.590 -0.402 ----- ----- ----- 0.277 RESID 5 (V): 3.068 ----- ----- ----- ----- 0.197 RESID 6 (F): 3.495 0.338 ----- ----- ----- 1.296 RESID 7 (K): -1.418 -0.200 ----- ----- ----- 0.076 RESID 8 (A): -2.032 0.028 ----- ----- ----- -0.189 RESID 9 (K): 3.496 -0.326 ----- ----- ----- 1.525 RESID 10 (N): -2.699 -0.603 ----- ----- ----- 0.754 RESID 11 (G): 2.822 ----- ----- ----- ----- -0.473 RESID 12 (D): 5.985 -0.370 ----- ----- ----- -0.425 RESID 13 (V): -4.356 -0.169 ----- ----- ----- 0.475 RESID 14 (K): 2.264 0.117 ----- ----- ----- 0.903 RESID 15 (F): 3.658 0.610 ----- ----- ----- 0.807 RESID 16 (P): ----- 0.010 ----- ----- ----- ----- RESID 17 (H): 5.884 -3.135 ----- ----- ----- -1.874 RESID 18 (K): -1.931 -1.472 ----- ----- ----- -0.674 RESID 19 (A): 1.913 -0.747 ----- ----- ----- -0.843 RESID 20 (H): -1.107 -1.770 ----- ----- ----- -1.603 RESID 21 (Q): 0.647 -0.083 ----- ----- ----- -1.374 RESID 22 (K): -2.405 -0.353 ----- ----- ----- -1.425 RESID 23 (A): -2.229 0.044 ----- ----- ----- -1.184 RESID 24 (V): 1.840 0.166 ----- ----- ----- 0.821 RESID 25 (P): ----- 0.285 ----- ----- ----- ----- RESID 26 (D): -3.114 0.585 ----- ----- ----- -0.644 RESID 27 (C): -0.888 0.470 ----- ----- ----- -0.209 RESID 28 (K): -6.727 -0.755 ----- ----- ----- 0.072 RESID 29 (K): 1.645 -0.115 ----- ----- ----- -0.083 RESID 30 (C): -1.593 0.170 ----- ----- ----- -2.125 RESID 31 (H): -2.797 -1.789 ----- ----- ----- -1.594 RESID 32 (E): 3.122 -0.539 ----- ----- ----- -0.355 RESID 33 (K): -4.576 -0.187 ----- ----- ----- 0.300 RESID 34 (G): -1.923 ----- ----- ----- ----- -0.963 RESID 35 (P): ----- -2.839 ----- ----- ----- ----- RESID 36 (G): 1.958 ----- ----- ----- ----- -3.668 RESID 37 (K): -3.932 -0.279 ----- ----- ----- -0.320 RESID 38 (I): 5.987 -0.599 ----- ----- ----- 1.932 RESID 39 (E): 2.265 -0.342 ----- ----- ----- -0.421 RESID 40 (G): 4.985 ----- ----- ----- ----- 0.961 RESID 41 (F): 1.222 -0.472 ----- ----- ----- 0.515 RESID 42 (G): 6.601 ----- ----- ----- ----- -0.611 RESID 43 (K): 4.246 -0.594 ----- ----- ----- 0.573 RESID 44 (E): -4.402 -0.755 ----- ----- ----- -0.086 RESID 45 (M): -0.404 -0.353 ----- ----- ----- -0.051 RESID 46 (A): 2.659 0.152 ----- ----- ----- 0.290 RESID 47 (H): -2.846 -1.772 ----- ----- ----- -1.390 RESID 48 (G): 2.130 ----- ----- ----- ----- -1.497 RESID 49 (K): 3.655 -0.447 ----- ----- ----- 0.331 RESID 50 (G): -2.096 ----- ----- ----- ----- 0.235 RESID 51 (C): -6.468 1.267 ----- ----- ----- -0.892 RESID 52 (K): 0.049 -1.681 ----- ----- ----- 0.304 RESID 53 (G): -5.402 ----- ----- ----- ----- 0.522 RESID 54 (C): 1.956 -0.147 ----- ----- ----- -1.541 RESID 55 (H): -1.845 -1.148 ----- ----- ----- -2.253 RESID 56 (E): -3.659 -0.413 ----- ----- ----- -0.607 RESID 57 (E): 2.795 -0.025 ----- ----- ----- -0.362 RESID 58 (M): -0.026 -0.126 ----- ----- ----- 1.309 RESID 59 (K): -1.778 -0.297 ----- ----- ----- -0.503 RESID 60 (K): -1.308 -0.258 ----- ----- ----- -0.305 RESID 61 (G): -6.726 ----- ----- ----- ----- -0.682 RESID 62 (P): ----- -0.715 ----- ----- ----- ----- RESID 63 (T): -4.061 -0.139 ----- ----- ----- 0.111 RESID 64 (K): 2.769 0.434 ----- ----- ----- 0.737 RESID 65 (C): 0.909 0.138 ----- ----- ----- 0.008 RESID 66 (G): -6.033 ----- ----- ----- ----- 0.321 RESID 67 (E): -3.659 -0.232 ----- ----- ----- 0.050 RESID 68 (C): -2.260 0.266 ----- ----- ----- -1.058 RESID 69 (H): -1.864 -2.130 ----- ----- ----- -1.058 RESID 70 (K): 1.287 -0.161 ----- ----- ----- -0.480 DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 64 Average Difference: 0.188 +/- 3.440 ppm DATA CS_STAT_INFO HA RMS: 0.864 ppm Count: 77 Average Difference: 0.382 +/- 0.780 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 1.029 ppm Count: 64 Average Difference: 0.294 +/- 0.994 ppm