For BMRB entry 25835: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.502 -0.149 RESID 2 (F): CA 57.364 57.364 56.442 0.922 RESID 2 (F): CB 38.971 38.971 40.386 -1.415 RESID 2 (F): H 9.104 9.104 7.928 1.176 RESID 3 (K): HA 4.325 4.325 4.282 0.043 RESID 3 (K): CA 54.103 54.103 55.432 -1.329 RESID 3 (K): CB 30.844 30.844 30.247 0.597 RESID 3 (K): H 7.826 7.826 7.818 0.008 RESID 4 (W): HA 4.201 4.201 4.536 -0.335 RESID 4 (W): CA 58.893 58.893 59.611 -0.718 RESID 4 (W): CB 28.804 28.804 29.286 -0.482 RESID 4 (W): H 7.838 7.838 7.816 0.022 RESID 5 (G): CA 46.488 46.488 46.661 -0.173 RESID 5 (G): H 8.877 8.877 8.800 0.077 RESID 6 (K): HA 4.300 4.300 4.104 0.196 RESID 6 (K): CA 57.358 57.358 59.308 -1.950 RESID 6 (K): CB 31.401 31.401 32.447 -1.046 RESID 6 (K): H 7.740 7.740 7.511 0.229 RESID 7 (L): HA 4.154 4.154 4.043 0.111 RESID 7 (L): CA 57.363 57.363 57.933 -0.570 RESID 7 (L): CB 40.803 40.803 42.252 -1.449 RESID 7 (L): H 7.839 7.839 7.794 0.045 RESID 8 (F): HA 4.357 4.357 4.075 0.282 RESID 8 (F): CA 59.586 59.586 62.149 -2.563 RESID 8 (F): CB 37.549 37.549 38.721 -1.172 RESID 8 (F): H 8.404 8.404 8.844 -0.440 RESID 9 (S): HA 4.083 4.083 4.124 -0.041 RESID 9 (S): CA 61.080 61.080 61.927 -0.847 RESID 9 (S): CB 61.641 61.641 63.139 -1.498 RESID 9 (S): H 8.415 8.415 8.574 -0.159 RESID 10 (T): HA 3.917 3.917 3.907 0.010 RESID 10 (T): CA 66.484 66.484 66.663 -0.179 RESID 10 (T): CB 67.412 67.412 68.606 -1.194 RESID 10 (T): H 8.018 8.018 8.113 -0.095 RESID 11 (A): HA 3.934 3.934 3.980 -0.046 RESID 11 (A): CA 55.007 55.007 55.519 -0.512 RESID 11 (A): CB 17.260 17.260 17.910 -0.650 RESID 11 (A): H 8.542 8.542 8.292 0.250 RESID 12 (K): HA 3.881 3.881 3.936 -0.055 RESID 12 (K): CA 59.642 59.642 59.541 0.101 RESID 12 (K): CB 31.467 31.467 32.351 -0.884 RESID 12 (K): H 8.133 8.133 8.088 0.045 RESID 13 (K): HA 4.031 4.031 4.076 -0.045 RESID 13 (K): CA 58.983 58.983 59.669 -0.686 RESID 13 (K): CB 31.582 31.582 32.355 -0.773 RESID 13 (K): H 7.631 7.631 8.035 -0.404 RESID 14 (L): HA 4.017 4.017 3.887 0.130 RESID 14 (L): CA 56.984 56.984 58.096 -1.113 RESID 14 (L): CB 40.832 40.832 41.902 -1.070 RESID 14 (L): H 8.232 8.232 8.132 0.100 RESID 15 (Y): HA 4.070 4.070 3.908 0.162 RESID 15 (Y): CA 60.638 60.638 62.288 -1.651 RESID 15 (Y): CB 37.784 37.784 38.313 -0.529 RESID 15 (Y): H 8.489 8.489 8.489 0.000 RESID 16 (K): HA 3.693 3.693 3.884 -0.191 RESID 16 (K): CA 58.894 58.894 58.953 -0.059 RESID 16 (K): CB 31.410 31.410 31.942 -0.532 RESID 16 (K): H 7.959 7.959 8.248 -0.289 RESID 17 (K): HA 4.075 4.075 3.980 0.095 RESID 17 (K): CA 57.774 57.774 59.642 -1.868 RESID 17 (K): CB 31.147 31.147 32.343 -1.196 RESID 17 (K): H 7.862 7.862 8.535 -0.673 RESID 18 (G): CA 46.154 46.154 47.086 -0.932 RESID 18 (G): H 8.651 8.651 8.472 0.179 RESID 19 (K): HA 3.785 3.785 3.915 -0.130 RESID 19 (K): CA 58.338 58.338 59.178 -0.840 RESID 19 (K): CB 30.830 30.830 32.166 -1.335 RESID 19 (K): H 8.271 8.271 7.813 0.458 RESID 20 (K): HA 4.050 4.050 3.985 0.065 RESID 20 (K): CA 57.838 57.838 59.054 -1.216 RESID 20 (K): CB 32.276 32.276 32.155 0.121 RESID 20 (K): H 7.559 7.559 7.943 -0.384 RESID 21 (L): HA 4.086 4.086 4.234 -0.148 RESID 21 (L): CA 55.837 55.837 55.952 -0.115 RESID 21 (L): CB 41.056 41.056 40.867 0.189 RESID 21 (L): H 7.925 7.925 8.394 -0.469 RESID 22 (S): HA 3.621 3.621 4.420 -0.799 RESID 22 (S): CA 59.577 59.577 61.229 -1.652 RESID 22 (S): CB 62.318 62.318 63.909 -1.591 RESID 22 (S): H 7.693 7.693 7.816 -0.123 RESID 23 (K): HA 4.264 4.264 3.783 0.481 RESID 23 (K): CA 55.364 55.364 57.896 -2.532 RESID 23 (K): CB 31.593 31.593 31.923 -0.330 RESID 23 (K): H 7.301 7.301 8.214 -0.913 RESID 24 (N): HA 4.616 4.616 4.622 -0.006 RESID 24 (N): CB 39.031 39.031 39.480 -0.449 RESID 24 (N): H 8.064 8.064 7.606 0.458 RESID 25 (K): HA 4.124 4.124 4.121 0.003 RESID 25 (K): CA 57.639 57.639 58.943 -1.304 RESID 25 (K): CB 31.461 31.461 32.156 -0.695 RESID 25 (K): H 8.776 8.776 8.680 0.096 RESID 26 (N): HA 4.729 4.729 4.456 0.273 RESID 26 (N): CB 37.573 37.573 38.391 -0.818 RESID 26 (N): H 8.638 8.638 8.325 0.313 RESID 27 (F): HA 4.218 4.218 4.107 0.111 RESID 27 (F): CA 60.324 60.324 62.036 -1.712 RESID 27 (F): CB 38.388 38.388 39.047 -0.659 RESID 27 (F): H 8.384 8.384 8.054 0.330 RESID 28 (K): HA 3.827 3.827 3.877 -0.050 RESID 28 (K): CA 59.201 59.201 60.190 -0.989 RESID 28 (K): CB 31.714 31.714 32.099 -0.385 RESID 28 (K): H 8.193 8.193 7.971 0.222 RESID 29 (K): HA 3.993 3.993 3.980 0.013 RESID 29 (K): CA 58.571 58.571 59.601 -1.030 RESID 29 (K): CB 31.191 31.191 32.460 -1.269 RESID 29 (K): H 7.824 7.824 7.583 0.241 RESID 30 (A): HA 4.074 4.074 4.048 0.026 RESID 30 (A): CA 54.300 54.300 55.061 -0.761 RESID 30 (A): CB 17.348 17.348 18.087 -0.739 RESID 30 (A): H 7.860 7.860 8.178 -0.318 RESID 31 (L): HA 3.970 3.970 3.798 0.172 RESID 31 (L): CA 56.494 56.494 57.932 -1.438 RESID 31 (L): CB 41.107 41.107 41.595 -0.488 RESID 31 (L): H 7.932 7.932 8.241 -0.309 RESID 32 (K): HA 3.905 3.905 3.837 0.068 RESID 32 (K): CA 58.880 58.880 59.893 -1.013 RESID 32 (K): CB 31.519 31.519 32.205 -0.685 RESID 32 (K): H 7.747 7.747 7.889 -0.142 RESID 33 (F): HA 4.389 4.389 4.083 0.306 RESID 33 (F): CA 59.657 59.657 60.997 -1.340 RESID 33 (F): CB 38.310 38.310 38.568 -0.258 RESID 33 (F): H 7.981 7.981 8.848 -0.867 RESID 34 (G): CA 46.646 46.646 47.021 -0.375 RESID 34 (G): H 8.838 8.838 8.436 0.402 RESID 35 (K): HA 3.861 3.861 3.863 -0.002 RESID 35 (K): CA 59.239 59.239 59.767 -0.527 RESID 35 (K): CB 30.845 30.845 32.361 -1.516 RESID 35 (K): H 8.331 8.331 8.385 -0.054 RESID 36 (Q): HA 3.986 3.986 4.011 -0.024 RESID 36 (Q): CA 57.558 57.558 58.874 -1.316 RESID 36 (Q): CB 27.359 27.359 28.603 -1.244 RESID 36 (Q): H 7.578 7.578 8.085 -0.507 RESID 37 (L): HA 3.892 3.892 4.250 -0.358 RESID 37 (L): CA 57.057 57.057 58.152 -1.095 RESID 37 (L): CB 40.606 40.606 42.071 -1.464 RESID 37 (L): H 7.993 7.993 8.294 -0.301 RESID 38 (A): HA 3.948 3.948 4.149 -0.201 RESID 38 (A): CA 53.266 53.266 54.521 -1.255 RESID 38 (A): CB 17.604 17.604 18.345 -0.741 RESID 38 (A): H 7.994 7.994 8.021 -0.027 RESID 39 (K): HA 4.044 4.044 4.059 -0.015 RESID 39 (K): CA 57.467 57.467 58.369 -0.902 RESID 39 (K): CB 32.274 32.274 32.306 -0.033 RESID 39 (K): H 7.355 7.355 8.155 -0.800 RESID 40 (N): HA 4.746 4.746 4.451 0.295 RESID 40 (N): CB 39.205 39.205 38.718 0.487 RESID 40 (N): H 7.816 7.816 7.706 0.110 N HA C CA CB H RESID 3 (K): ----- 0.043 ----- -1.329 0.597 0.008 RESID 4 (W): ----- -0.335 ----- -0.718 -0.482 0.022 RESID 5 (G): ----- ----- ----- -0.173 ----- 0.077 RESID 6 (K): ----- 0.196 ----- -1.950 -1.046 0.229 RESID 7 (L): ----- 0.111 ----- -0.570 -1.449 0.045 RESID 8 (F): ----- 0.282 ----- -2.563 -1.172 -0.440 RESID 9 (S): ----- -0.041 ----- -0.847 -1.498 -0.159 RESID 10 (T): ----- 0.010 ----- -0.179 -1.194 -0.095 RESID 11 (A): ----- -0.046 ----- -0.512 -0.650 0.250 RESID 12 (K): ----- -0.055 ----- 0.101 -0.884 0.045 RESID 13 (K): ----- -0.045 ----- -0.686 -0.773 -0.404 RESID 14 (L): ----- 0.130 ----- -1.113 -1.070 0.100 RESID 15 (Y): ----- 0.162 ----- -1.651 -0.529 0.000 RESID 16 (K): ----- -0.191 ----- -0.059 -0.532 -0.289 RESID 17 (K): ----- 0.095 ----- -1.868 -1.196 -0.673 RESID 18 (G): ----- ----- ----- -0.932 ----- 0.179 RESID 19 (K): ----- -0.130 ----- -0.840 -1.335 0.458 RESID 20 (K): ----- 0.065 ----- -1.216 0.121 -0.384 RESID 21 (L): ----- -0.148 ----- -0.115 0.189 -0.469 RESID 22 (S): ----- -0.799 ----- -1.652 -1.591 -0.123 RESID 23 (K): ----- 0.481 ----- -2.532 -0.330 -0.913 RESID 24 (N): ----- -0.006 ----- ----- -0.449 0.458 RESID 25 (K): ----- 0.003 ----- -1.304 -0.695 0.096 RESID 26 (N): ----- 0.273 ----- ----- -0.818 0.313 RESID 27 (F): ----- 0.111 ----- -1.712 -0.659 0.330 RESID 28 (K): ----- -0.050 ----- -0.989 -0.385 0.222 RESID 29 (K): ----- 0.013 ----- -1.030 -1.269 0.241 RESID 30 (A): ----- 0.026 ----- -0.761 -0.739 -0.318 RESID 31 (L): ----- 0.172 ----- -1.438 -0.488 -0.309 RESID 32 (K): ----- 0.068 ----- -1.013 -0.685 -0.142 RESID 33 (F): ----- 0.306 ----- -1.340 -0.258 -0.867 RESID 34 (G): ----- ----- ----- -0.375 ----- 0.402 RESID 35 (K): ----- -0.002 ----- -0.527 -1.516 -0.054 RESID 36 (Q): ----- -0.024 ----- -1.316 -1.244 -0.507 RESID 37 (L): ----- -0.358 ----- -1.095 -1.464 -0.301 RESID 38 (A): ----- -0.201 ----- -1.255 -0.741 -0.027 RESID 39 (K): ----- -0.015 ----- -0.902 -0.033 -0.800 RESID 40 (N): ----- 0.295 ----- ----- 0.487 0.110 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 42 Average Difference: -0.027 +/- 0.219 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: 1.212 ppm Count: 36 Average Difference: 0.987 +/- 0.713 ppm DATA CS_STAT_INFO CB RMS: 0.941 ppm Count: 36 Average Difference: 0.755 +/- 0.569 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 39 Average Difference: 0.064 +/- 0.411 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.324 0.029 RESID 2 (F): CA 57.364 57.364 58.042 -0.678 RESID 2 (F): CB 38.971 38.971 39.575 -0.604 RESID 2 (F): H 9.104 9.104 8.387 0.717 RESID 3 (K): HA 4.325 4.325 4.396 -0.071 RESID 3 (K): CA 54.103 54.103 54.862 -0.759 RESID 3 (K): CB 30.844 30.844 31.615 -0.771 RESID 3 (K): H 7.826 7.826 7.876 -0.050 RESID 4 (W): HA 4.201 4.201 4.448 -0.247 RESID 4 (W): CA 58.893 58.893 60.428 -1.535 RESID 4 (W): CB 28.804 28.804 29.505 -0.701 RESID 4 (W): H 7.838 7.838 8.718 -0.880 RESID 5 (G): CA 46.488 46.488 47.158 -0.671 RESID 5 (G): H 8.877 8.877 8.619 0.258 RESID 6 (K): HA 4.300 4.300 4.050 0.250 RESID 6 (K): CA 57.358 57.358 59.681 -2.323 RESID 6 (K): CB 31.401 31.401 32.145 -0.744 RESID 6 (K): H 7.740 7.740 8.118 -0.378 RESID 7 (L): HA 4.154 4.154 4.139 0.015 RESID 7 (L): CA 57.363 57.363 57.743 -0.380 RESID 7 (L): CB 40.803 40.803 42.308 -1.505 RESID 7 (L): H 7.839 7.839 7.540 0.299 RESID 8 (F): HA 4.357 4.357 4.177 0.180 RESID 8 (F): CA 59.586 59.586 61.518 -1.932 RESID 8 (F): CB 37.549 37.549 38.605 -1.056 RESID 8 (F): H 8.404 8.404 8.741 -0.337 RESID 9 (S): HA 4.083 4.083 4.223 -0.140 RESID 9 (S): CA 61.080 61.080 61.936 -0.856 RESID 9 (S): CB 61.641 61.641 63.366 -1.725 RESID 9 (S): H 8.415 8.415 8.812 -0.397 RESID 10 (T): HA 3.917 3.917 3.992 -0.075 RESID 10 (T): CA 66.484 66.484 66.140 0.344 RESID 10 (T): CB 67.412 67.412 68.146 -0.734 RESID 10 (T): H 8.018 8.018 8.285 -0.267 RESID 11 (A): HA 3.934 3.934 4.105 -0.171 RESID 11 (A): CA 55.007 55.007 55.056 -0.049 RESID 11 (A): CB 17.260 17.260 18.066 -0.806 RESID 11 (A): H 8.542 8.542 8.292 0.250 RESID 12 (K): HA 3.881 3.881 3.972 -0.091 RESID 12 (K): CA 59.642 59.642 59.567 0.075 RESID 12 (K): CB 31.467 31.467 32.434 -0.967 RESID 12 (K): H 8.133 8.133 8.052 0.081 RESID 13 (K): HA 4.031 4.031 4.096 -0.065 RESID 13 (K): CA 58.983 58.983 59.649 -0.666 RESID 13 (K): CB 31.582 31.582 32.398 -0.816 RESID 13 (K): H 7.631 7.631 8.098 -0.467 RESID 14 (L): HA 4.017 4.017 3.915 0.102 RESID 14 (L): CA 56.984 56.984 57.948 -0.964 RESID 14 (L): CB 40.832 40.832 41.951 -1.119 RESID 14 (L): H 8.232 8.232 8.071 0.161 RESID 15 (Y): HA 4.070 4.070 3.932 0.138 RESID 15 (Y): CA 60.638 60.638 62.181 -1.543 RESID 15 (Y): CB 37.784 37.784 38.315 -0.531 RESID 15 (Y): H 8.489 8.489 8.402 0.087 RESID 16 (K): HA 3.693 3.693 3.802 -0.109 RESID 16 (K): CA 58.894 58.894 60.246 -1.352 RESID 16 (K): CB 31.410 31.410 32.332 -0.922 RESID 16 (K): H 7.959 7.959 8.250 -0.291 RESID 17 (K): HA 4.075 4.075 3.933 0.142 RESID 17 (K): CA 57.774 57.774 59.619 -1.845 RESID 17 (K): CB 31.147 31.147 32.368 -1.221 RESID 17 (K): H 7.862 7.862 8.325 -0.463 RESID 18 (G): CA 46.154 46.154 47.069 -0.915 RESID 18 (G): H 8.651 8.651 8.125 0.526 RESID 19 (K): HA 3.785 3.785 3.826 -0.041 RESID 19 (K): CA 58.338 58.338 59.133 -0.795 RESID 19 (K): CB 30.830 30.830 32.098 -1.268 RESID 19 (K): H 8.271 8.271 7.842 0.429 RESID 20 (K): HA 4.050 4.050 3.973 0.077 RESID 20 (K): CA 57.838 57.838 59.483 -1.645 RESID 20 (K): CB 32.276 32.276 32.383 -0.107 RESID 20 (K): H 7.559 7.559 7.926 -0.367 RESID 21 (L): HA 4.086 4.086 4.237 -0.151 RESID 21 (L): CA 55.837 55.837 56.336 -0.499 RESID 21 (L): CB 41.056 41.056 40.992 0.064 RESID 21 (L): H 7.925 7.925 8.251 -0.326 RESID 22 (S): HA 3.621 3.621 4.055 -0.434 RESID 22 (S): CA 59.577 59.577 60.918 -1.341 RESID 22 (S): CB 62.318 62.318 63.203 -0.885 RESID 22 (S): H 7.693 7.693 7.795 -0.102 RESID 23 (K): HA 4.264 4.264 4.069 0.195 RESID 23 (K): CA 55.364 55.364 57.330 -1.966 RESID 23 (K): CB 31.593 31.593 32.153 -0.560 RESID 23 (K): H 7.301 7.301 7.409 -0.108 RESID 24 (N): HA 4.616 4.616 4.582 0.034 RESID 24 (N): CB 39.031 39.031 38.794 0.237 RESID 24 (N): H 8.064 8.064 7.757 0.307 RESID 25 (K): HA 4.124 4.124 4.045 0.079 RESID 25 (K): CA 57.639 57.639 59.248 -1.609 RESID 25 (K): CB 31.461 31.461 32.299 -0.838 RESID 25 (K): H 8.776 8.776 8.610 0.166 RESID 26 (N): HA 4.729 4.729 4.480 0.249 RESID 26 (N): CB 37.573 37.573 37.770 -0.197 RESID 26 (N): H 8.638 8.638 8.479 0.159 RESID 27 (F): HA 4.218 4.218 4.171 0.047 RESID 27 (F): CA 60.324 60.324 61.896 -1.572 RESID 27 (F): CB 38.388 38.388 39.221 -0.833 RESID 27 (F): H 8.384 8.384 7.881 0.503 RESID 28 (K): HA 3.827 3.827 4.010 -0.183 RESID 28 (K): CA 59.201 59.201 59.247 -0.046 RESID 28 (K): CB 31.714 31.714 31.707 0.007 RESID 28 (K): H 8.193 8.193 8.141 0.052 RESID 29 (K): HA 3.993 3.993 4.048 -0.055 RESID 29 (K): CA 58.571 58.571 59.514 -0.944 RESID 29 (K): CB 31.191 31.191 32.328 -1.137 RESID 29 (K): H 7.824 7.824 7.495 0.329 RESID 30 (A): HA 4.074 4.074 4.075 -0.001 RESID 30 (A): CA 54.300 54.300 55.073 -0.773 RESID 30 (A): CB 17.348 17.348 18.087 -0.739 RESID 30 (A): H 7.860 7.860 8.083 -0.223 RESID 31 (L): HA 3.970 3.970 3.970 0.000 RESID 31 (L): CA 56.494 56.494 58.043 -1.549 RESID 31 (L): CB 41.107 41.107 41.845 -0.738 RESID 31 (L): H 7.932 7.932 8.266 -0.334 RESID 32 (K): HA 3.905 3.905 3.887 0.018 RESID 32 (K): CA 58.880 58.880 60.032 -1.152 RESID 32 (K): CB 31.519 31.519 32.280 -0.761 RESID 32 (K): H 7.747 7.747 7.981 -0.234 RESID 33 (F): HA 4.389 4.389 4.072 0.317 RESID 33 (F): CA 59.657 59.657 61.327 -1.670 RESID 33 (F): CB 38.310 38.310 38.679 -0.369 RESID 33 (F): H 7.981 7.981 8.761 -0.780 RESID 34 (G): CA 46.646 46.646 47.044 -0.398 RESID 34 (G): H 8.838 8.838 8.531 0.307 RESID 35 (K): HA 3.861 3.861 3.871 -0.010 RESID 35 (K): CA 59.239 59.239 59.834 -0.595 RESID 35 (K): CB 30.845 30.845 32.372 -1.527 RESID 35 (K): H 8.331 8.331 8.421 -0.090 RESID 36 (Q): HA 3.986 3.986 4.015 -0.029 RESID 36 (Q): CA 57.558 57.558 58.597 -1.039 RESID 36 (Q): CB 27.359 27.359 28.533 -1.174 RESID 36 (Q): H 7.578 7.578 8.092 -0.514 RESID 37 (L): HA 3.892 3.892 3.928 -0.036 RESID 37 (L): CA 57.057 57.057 57.179 -0.122 RESID 37 (L): CB 40.606 40.606 40.937 -0.331 RESID 37 (L): H 7.993 7.993 7.974 0.019 RESID 38 (A): HA 3.948 3.948 4.016 -0.068 RESID 38 (A): CA 53.266 53.266 54.532 -1.266 RESID 38 (A): CB 17.604 17.604 18.273 -0.669 RESID 38 (A): H 7.994 7.994 8.253 -0.259 RESID 39 (K): HA 4.044 4.044 4.001 0.043 RESID 39 (K): CA 57.467 57.467 58.735 -1.268 RESID 39 (K): CB 32.274 32.274 32.655 -0.381 RESID 39 (K): H 7.355 7.355 8.059 -0.704 RESID 40 (N): HA 4.746 4.746 4.662 0.084 RESID 40 (N): CB 39.205 39.205 40.223 -1.018 RESID 40 (N): H 7.816 7.816 7.496 0.320 N HA C CA CB H RESID 3 (K): ----- -0.071 ----- -0.759 -0.771 -0.050 RESID 4 (W): ----- -0.247 ----- -1.535 -0.701 -0.880 RESID 5 (G): ----- ----- ----- -0.671 ----- 0.258 RESID 6 (K): ----- 0.250 ----- -2.323 -0.744 -0.378 RESID 7 (L): ----- 0.015 ----- -0.380 -1.505 0.299 RESID 8 (F): ----- 0.180 ----- -1.932 -1.056 -0.337 RESID 9 (S): ----- -0.140 ----- -0.856 -1.725 -0.397 RESID 10 (T): ----- -0.075 ----- 0.344 -0.734 -0.267 RESID 11 (A): ----- -0.171 ----- -0.049 -0.806 0.250 RESID 12 (K): ----- -0.091 ----- 0.075 -0.967 0.081 RESID 13 (K): ----- -0.065 ----- -0.666 -0.816 -0.467 RESID 14 (L): ----- 0.102 ----- -0.964 -1.119 0.161 RESID 15 (Y): ----- 0.138 ----- -1.543 -0.531 0.087 RESID 16 (K): ----- -0.109 ----- -1.352 -0.922 -0.291 RESID 17 (K): ----- 0.142 ----- -1.845 -1.221 -0.463 RESID 18 (G): ----- ----- ----- -0.915 ----- 0.526 RESID 19 (K): ----- -0.041 ----- -0.795 -1.268 0.429 RESID 20 (K): ----- 0.077 ----- -1.645 -0.107 -0.367 RESID 21 (L): ----- -0.151 ----- -0.499 0.064 -0.326 RESID 22 (S): ----- -0.434 ----- -1.341 -0.885 -0.102 RESID 23 (K): ----- 0.195 ----- -1.966 -0.560 -0.108 RESID 24 (N): ----- 0.034 ----- ----- 0.237 0.307 RESID 25 (K): ----- 0.079 ----- -1.609 -0.838 0.166 RESID 26 (N): ----- 0.249 ----- ----- -0.197 0.159 RESID 27 (F): ----- 0.047 ----- -1.572 -0.833 0.503 RESID 28 (K): ----- -0.183 ----- -0.046 0.007 0.052 RESID 29 (K): ----- -0.055 ----- -0.944 -1.137 0.329 RESID 30 (A): ----- -0.001 ----- -0.773 -0.739 -0.223 RESID 31 (L): ----- 0.000 ----- -1.549 -0.738 -0.334 RESID 32 (K): ----- 0.018 ----- -1.152 -0.761 -0.234 RESID 33 (F): ----- 0.317 ----- -1.670 -0.369 -0.780 RESID 34 (G): ----- ----- ----- -0.398 ----- 0.307 RESID 35 (K): ----- -0.010 ----- -0.595 -1.527 -0.090 RESID 36 (Q): ----- -0.029 ----- -1.039 -1.174 -0.514 RESID 37 (L): ----- -0.036 ----- -0.122 -0.331 0.019 RESID 38 (A): ----- -0.068 ----- -1.266 -0.669 -0.259 RESID 39 (K): ----- 0.043 ----- -1.268 -0.381 -0.704 RESID 40 (N): ----- 0.084 ----- ----- -1.018 0.320 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 42 Average Difference: -0.032 +/- 0.165 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: 1.189 ppm Count: 36 Average Difference: 1.008 +/- 0.640 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 36 Average Difference: 0.762 +/- 0.443 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 39 Average Difference: 0.067 +/- 0.379 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.562 -0.209 RESID 2 (F): CA 57.364 57.364 56.981 0.383 RESID 2 (F): CB 38.971 38.971 41.381 -2.410 RESID 2 (F): H 9.104 9.104 8.301 0.803 RESID 3 (K): HA 4.325 4.325 4.148 0.177 RESID 3 (K): CA 54.103 54.103 55.298 -1.195 RESID 3 (K): CB 30.844 30.844 32.933 -2.089 RESID 3 (K): H 7.826 7.826 7.824 0.002 RESID 4 (W): HA 4.201 4.201 4.372 -0.171 RESID 4 (W): CA 58.893 58.893 58.889 0.004 RESID 4 (W): CB 28.804 28.804 29.351 -0.547 RESID 4 (W): H 7.838 7.838 8.657 -0.819 RESID 5 (G): CA 46.488 46.488 47.153 -0.665 RESID 5 (G): H 8.877 8.877 8.883 -0.006 RESID 6 (K): HA 4.300 4.300 4.068 0.232 RESID 6 (K): CA 57.358 57.358 59.546 -2.188 RESID 6 (K): CB 31.401 31.401 32.315 -0.913 RESID 6 (K): H 7.740 7.740 7.274 0.466 RESID 7 (L): HA 4.154 4.154 4.017 0.137 RESID 7 (L): CA 57.363 57.363 57.826 -0.463 RESID 7 (L): CB 40.803 40.803 42.023 -1.220 RESID 7 (L): H 7.839 7.839 7.541 0.298 RESID 8 (F): HA 4.357 4.357 4.123 0.234 RESID 8 (F): CA 59.586 59.586 61.820 -2.234 RESID 8 (F): CB 37.549 37.549 37.983 -0.434 RESID 8 (F): H 8.404 8.404 8.497 -0.093 RESID 9 (S): HA 4.083 4.083 4.173 -0.090 RESID 9 (S): CA 61.080 61.080 62.348 -1.268 RESID 9 (S): CB 61.641 61.641 63.130 -1.489 RESID 9 (S): H 8.415 8.415 8.473 -0.058 RESID 10 (T): HA 3.917 3.917 3.878 0.039 RESID 10 (T): CA 66.484 66.484 67.343 -0.859 RESID 10 (T): CB 67.412 67.412 68.753 -1.341 RESID 10 (T): H 8.018 8.018 8.146 -0.128 RESID 11 (A): HA 3.934 3.934 4.056 -0.122 RESID 11 (A): CA 55.007 55.007 55.338 -0.331 RESID 11 (A): CB 17.260 17.260 18.291 -1.032 RESID 11 (A): H 8.542 8.542 8.223 0.319 RESID 12 (K): HA 3.881 3.881 4.014 -0.133 RESID 12 (K): CA 59.642 59.642 59.885 -0.243 RESID 12 (K): CB 31.467 31.467 32.436 -0.969 RESID 12 (K): H 8.133 8.133 8.164 -0.031 RESID 13 (K): HA 4.031 4.031 4.049 -0.018 RESID 13 (K): CA 58.983 58.983 59.887 -0.904 RESID 13 (K): CB 31.582 31.582 32.378 -0.796 RESID 13 (K): H 7.631 7.631 8.058 -0.427 RESID 14 (L): HA 4.017 4.017 3.910 0.107 RESID 14 (L): CA 56.984 56.984 58.113 -1.129 RESID 14 (L): CB 40.832 40.832 41.909 -1.077 RESID 14 (L): H 8.232 8.232 8.382 -0.150 RESID 15 (Y): HA 4.070 4.070 3.909 0.161 RESID 15 (Y): CA 60.638 60.638 62.376 -1.738 RESID 15 (Y): CB 37.784 37.784 38.252 -0.468 RESID 15 (Y): H 8.489 8.489 8.580 -0.091 RESID 16 (K): HA 3.693 3.693 3.751 -0.058 RESID 16 (K): CA 58.894 58.894 60.145 -1.251 RESID 16 (K): CB 31.410 31.410 32.290 -0.880 RESID 16 (K): H 7.959 7.959 8.352 -0.393 RESID 17 (K): HA 4.075 4.075 3.933 0.142 RESID 17 (K): CA 57.774 57.774 59.550 -1.776 RESID 17 (K): CB 31.147 31.147 32.440 -1.293 RESID 17 (K): H 7.862 7.862 8.339 -0.477 RESID 18 (G): CA 46.154 46.154 46.729 -0.575 RESID 18 (G): H 8.651 8.651 8.260 0.391 RESID 19 (K): HA 3.785 3.785 3.808 -0.023 RESID 19 (K): CA 58.338 58.338 59.126 -0.788 RESID 19 (K): CB 30.830 30.830 32.070 -1.240 RESID 19 (K): H 8.271 8.271 8.210 0.061 RESID 20 (K): HA 4.050 4.050 4.014 0.036 RESID 20 (K): CA 57.838 57.838 58.968 -1.130 RESID 20 (K): CB 32.276 32.276 32.202 0.074 RESID 20 (K): H 7.559 7.559 8.027 -0.468 RESID 21 (L): HA 4.086 4.086 4.337 -0.251 RESID 21 (L): CA 55.837 55.837 56.112 -0.275 RESID 21 (L): CB 41.056 41.056 41.427 -0.371 RESID 21 (L): H 7.925 7.925 7.277 0.648 RESID 22 (S): HA 3.621 3.621 4.331 -0.710 RESID 22 (S): CA 59.577 59.577 60.425 -0.848 RESID 22 (S): CB 62.318 62.318 63.010 -0.691 RESID 22 (S): H 7.693 7.693 7.772 -0.079 RESID 23 (K): HA 4.264 4.264 3.921 0.343 RESID 23 (K): CA 55.364 55.364 57.137 -1.773 RESID 23 (K): CB 31.593 31.593 31.964 -0.371 RESID 23 (K): H 7.301 7.301 7.525 -0.224 RESID 24 (N): HA 4.616 4.616 4.559 0.058 RESID 24 (N): CB 39.031 39.031 38.692 0.339 RESID 24 (N): H 8.064 8.064 7.653 0.411 RESID 25 (K): HA 4.124 4.124 4.224 -0.100 RESID 25 (K): CA 57.639 57.639 58.324 -0.685 RESID 25 (K): CB 31.461 31.461 32.308 -0.847 RESID 25 (K): H 8.776 8.776 8.476 0.300 RESID 26 (N): HA 4.729 4.729 4.452 0.277 RESID 26 (N): CB 37.573 37.573 37.248 0.325 RESID 26 (N): H 8.638 8.638 8.101 0.537 RESID 27 (F): HA 4.218 4.218 4.140 0.078 RESID 27 (F): CA 60.324 60.324 61.711 -1.387 RESID 27 (F): CB 38.388 38.388 38.983 -0.595 RESID 27 (F): H 8.384 8.384 8.097 0.287 RESID 28 (K): HA 3.827 3.827 3.912 -0.085 RESID 28 (K): CA 59.201 59.201 59.961 -0.760 RESID 28 (K): CB 31.714 31.714 32.077 -0.363 RESID 28 (K): H 8.193 8.193 8.105 0.088 RESID 29 (K): HA 3.993 3.993 4.005 -0.012 RESID 29 (K): CA 58.571 58.571 59.583 -1.012 RESID 29 (K): CB 31.191 31.191 32.379 -1.188 RESID 29 (K): H 7.824 7.824 7.576 0.248 RESID 30 (A): HA 4.074 4.074 4.122 -0.048 RESID 30 (A): CA 54.300 54.300 54.997 -0.697 RESID 30 (A): CB 17.348 17.348 18.150 -0.802 RESID 30 (A): H 7.860 7.860 8.276 -0.416 RESID 31 (L): HA 3.970 3.970 3.819 0.151 RESID 31 (L): CA 56.494 56.494 57.840 -1.346 RESID 31 (L): CB 41.107 41.107 41.626 -0.519 RESID 31 (L): H 7.932 7.932 8.070 -0.138 RESID 32 (K): HA 3.905 3.905 3.854 0.051 RESID 32 (K): CA 58.880 58.880 59.982 -1.102 RESID 32 (K): CB 31.519 31.519 32.245 -0.726 RESID 32 (K): H 7.747 7.747 7.910 -0.163 RESID 33 (F): HA 4.389 4.389 4.108 0.281 RESID 33 (F): CA 59.657 59.657 60.808 -1.151 RESID 33 (F): CB 38.310 38.310 38.645 -0.335 RESID 33 (F): H 7.981 7.981 8.721 -0.740 RESID 34 (G): CA 46.646 46.646 46.994 -0.348 RESID 34 (G): H 8.838 8.838 8.426 0.412 RESID 35 (K): HA 3.861 3.861 3.917 -0.056 RESID 35 (K): CA 59.239 59.239 59.958 -0.719 RESID 35 (K): CB 30.845 30.845 32.265 -1.420 RESID 35 (K): H 8.331 8.331 8.239 0.092 RESID 36 (Q): HA 3.986 3.986 4.052 -0.066 RESID 36 (Q): CA 57.558 57.558 58.397 -0.839 RESID 36 (Q): CB 27.359 27.359 28.502 -1.143 RESID 36 (Q): H 7.578 7.578 7.903 -0.325 RESID 37 (L): HA 3.892 3.892 3.937 -0.045 RESID 37 (L): CA 57.057 57.057 57.277 -0.220 RESID 37 (L): CB 40.606 40.606 40.846 -0.240 RESID 37 (L): H 7.993 7.993 7.961 0.032 RESID 38 (A): HA 3.948 3.948 4.035 -0.087 RESID 38 (A): CA 53.266 53.266 54.700 -1.434 RESID 38 (A): CB 17.604 17.604 18.632 -1.028 RESID 38 (A): H 7.994 7.994 8.178 -0.184 RESID 39 (K): HA 4.044 4.044 3.986 0.058 RESID 39 (K): CA 57.467 57.467 58.770 -1.303 RESID 39 (K): CB 32.274 32.274 32.061 0.213 RESID 39 (K): H 7.355 7.355 8.210 -0.855 RESID 40 (N): HA 4.746 4.746 4.467 0.279 RESID 40 (N): CB 39.205 39.205 38.907 0.298 RESID 40 (N): H 7.816 7.816 7.704 0.112 N HA C CA CB H RESID 3 (K): ----- 0.177 ----- -1.195 -2.089 0.002 RESID 4 (W): ----- -0.171 ----- 0.004 -0.547 -0.819 RESID 5 (G): ----- ----- ----- -0.665 ----- -0.006 RESID 6 (K): ----- 0.232 ----- -2.188 -0.913 0.466 RESID 7 (L): ----- 0.137 ----- -0.463 -1.220 0.298 RESID 8 (F): ----- 0.234 ----- -2.234 -0.434 -0.093 RESID 9 (S): ----- -0.090 ----- -1.268 -1.489 -0.058 RESID 10 (T): ----- 0.039 ----- -0.859 -1.341 -0.128 RESID 11 (A): ----- -0.122 ----- -0.331 -1.032 0.319 RESID 12 (K): ----- -0.133 ----- -0.243 -0.969 -0.031 RESID 13 (K): ----- -0.018 ----- -0.904 -0.796 -0.427 RESID 14 (L): ----- 0.107 ----- -1.129 -1.077 -0.150 RESID 15 (Y): ----- 0.161 ----- -1.738 -0.468 -0.091 RESID 16 (K): ----- -0.058 ----- -1.251 -0.880 -0.393 RESID 17 (K): ----- 0.142 ----- -1.776 -1.293 -0.477 RESID 18 (G): ----- ----- ----- -0.575 ----- 0.391 RESID 19 (K): ----- -0.023 ----- -0.788 -1.240 0.061 RESID 20 (K): ----- 0.036 ----- -1.130 0.074 -0.468 RESID 21 (L): ----- -0.251 ----- -0.275 -0.371 0.648 RESID 22 (S): ----- -0.710 ----- -0.848 -0.691 -0.079 RESID 23 (K): ----- 0.343 ----- -1.773 -0.371 -0.224 RESID 24 (N): ----- 0.058 ----- ----- 0.339 0.411 RESID 25 (K): ----- -0.100 ----- -0.685 -0.847 0.300 RESID 26 (N): ----- 0.277 ----- ----- 0.325 0.537 RESID 27 (F): ----- 0.078 ----- -1.387 -0.595 0.287 RESID 28 (K): ----- -0.085 ----- -0.760 -0.363 0.088 RESID 29 (K): ----- -0.012 ----- -1.012 -1.188 0.248 RESID 30 (A): ----- -0.048 ----- -0.697 -0.802 -0.416 RESID 31 (L): ----- 0.151 ----- -1.346 -0.519 -0.138 RESID 32 (K): ----- 0.051 ----- -1.102 -0.726 -0.163 RESID 33 (F): ----- 0.281 ----- -1.151 -0.335 -0.740 RESID 34 (G): ----- ----- ----- -0.348 ----- 0.412 RESID 35 (K): ----- -0.056 ----- -0.719 -1.420 0.092 RESID 36 (Q): ----- -0.066 ----- -0.839 -1.143 -0.325 RESID 37 (L): ----- -0.045 ----- -0.220 -0.240 0.032 RESID 38 (A): ----- -0.087 ----- -1.434 -1.028 -0.184 RESID 39 (K): ----- 0.058 ----- -1.303 0.213 -0.855 RESID 40 (N): ----- 0.279 ----- ----- 0.298 0.112 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 42 Average Difference: -0.022 +/- 0.191 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: 1.112 ppm Count: 36 Average Difference: 0.951 +/- 0.583 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 36 Average Difference: 0.766 +/- 0.623 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 39 Average Difference: 0.020 +/- 0.388 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.683 -0.330 RESID 2 (F): CA 57.364 57.364 56.469 0.895 RESID 2 (F): CB 38.971 38.971 40.287 -1.316 RESID 2 (F): H 9.104 9.104 7.556 1.548 RESID 3 (K): HA 4.325 4.325 4.546 -0.221 RESID 3 (K): CA 54.103 54.103 55.481 -1.378 RESID 3 (K): CB 30.844 30.844 33.216 -2.372 RESID 3 (K): H 7.826 7.826 8.542 -0.716 RESID 4 (W): HA 4.201 4.201 4.487 -0.286 RESID 4 (W): CA 58.893 58.893 59.648 -0.755 RESID 4 (W): CB 28.804 28.804 29.552 -0.748 RESID 4 (W): H 7.838 7.838 9.025 -1.187 RESID 5 (G): CA 46.488 46.488 47.123 -0.636 RESID 5 (G): H 8.877 8.877 8.709 0.168 RESID 6 (K): HA 4.300 4.300 4.094 0.206 RESID 6 (K): CA 57.358 57.358 59.674 -2.316 RESID 6 (K): CB 31.401 31.401 32.327 -0.926 RESID 6 (K): H 7.740 7.740 8.251 -0.511 RESID 7 (L): HA 4.154 4.154 4.034 0.120 RESID 7 (L): CA 57.363 57.363 57.854 -0.491 RESID 7 (L): CB 40.803 40.803 42.163 -1.360 RESID 7 (L): H 7.839 7.839 7.553 0.286 RESID 8 (F): HA 4.357 4.357 4.069 0.288 RESID 8 (F): CA 59.586 59.586 61.920 -2.334 RESID 8 (F): CB 37.549 37.549 38.786 -1.237 RESID 8 (F): H 8.404 8.404 8.851 -0.447 RESID 9 (S): HA 4.083 4.083 4.142 -0.059 RESID 9 (S): CA 61.080 61.080 62.582 -1.502 RESID 9 (S): CB 61.641 61.641 63.157 -1.516 RESID 9 (S): H 8.415 8.415 8.840 -0.425 RESID 10 (T): HA 3.917 3.917 3.903 0.014 RESID 10 (T): CA 66.484 66.484 66.807 -0.323 RESID 10 (T): CB 67.412 67.412 68.760 -1.348 RESID 10 (T): H 8.018 8.018 8.232 -0.214 RESID 11 (A): HA 3.934 3.934 3.980 -0.046 RESID 11 (A): CA 55.007 55.007 55.341 -0.334 RESID 11 (A): CB 17.260 17.260 18.009 -0.749 RESID 11 (A): H 8.542 8.542 8.360 0.182 RESID 12 (K): HA 3.881 3.881 3.879 0.002 RESID 12 (K): CA 59.642 59.642 59.752 -0.110 RESID 12 (K): CB 31.467 31.467 32.346 -0.879 RESID 12 (K): H 8.133 8.133 8.026 0.107 RESID 13 (K): HA 4.031 4.031 4.042 -0.011 RESID 13 (K): CA 58.983 58.983 59.574 -0.591 RESID 13 (K): CB 31.582 31.582 32.228 -0.646 RESID 13 (K): H 7.631 7.631 8.056 -0.425 RESID 14 (L): HA 4.017 4.017 3.912 0.105 RESID 14 (L): CA 56.984 56.984 58.009 -1.025 RESID 14 (L): CB 40.832 40.832 41.890 -1.058 RESID 14 (L): H 8.232 8.232 8.124 0.108 RESID 15 (Y): HA 4.070 4.070 3.886 0.184 RESID 15 (Y): CA 60.638 60.638 62.251 -1.613 RESID 15 (Y): CB 37.784 37.784 38.185 -0.401 RESID 15 (Y): H 8.489 8.489 8.533 -0.044 RESID 16 (K): HA 3.693 3.693 3.670 0.023 RESID 16 (K): CA 58.894 58.894 60.186 -1.292 RESID 16 (K): CB 31.410 31.410 32.366 -0.956 RESID 16 (K): H 7.959 7.959 8.281 -0.322 RESID 17 (K): HA 4.075 4.075 3.936 0.139 RESID 17 (K): CA 57.774 57.774 59.373 -1.599 RESID 17 (K): CB 31.147 31.147 32.041 -0.894 RESID 17 (K): H 7.862 7.862 8.350 -0.488 RESID 18 (G): CA 46.154 46.154 46.894 -0.740 RESID 18 (G): H 8.651 8.651 8.299 0.352 RESID 19 (K): HA 3.785 3.785 3.738 0.047 RESID 19 (K): CA 58.338 58.338 59.068 -0.730 RESID 19 (K): CB 30.830 30.830 32.098 -1.268 RESID 19 (K): H 8.271 8.271 7.795 0.476 RESID 20 (K): HA 4.050 4.050 3.971 0.079 RESID 20 (K): CA 57.838 57.838 59.017 -1.179 RESID 20 (K): CB 32.276 32.276 32.230 0.046 RESID 20 (K): H 7.559 7.559 7.998 -0.439 RESID 21 (L): HA 4.086 4.086 4.260 -0.174 RESID 21 (L): CA 55.837 55.837 55.639 0.198 RESID 21 (L): CB 41.056 41.056 40.601 0.455 RESID 21 (L): H 7.925 7.925 7.827 0.098 RESID 22 (S): HA 3.621 3.621 3.638 -0.017 RESID 22 (S): CA 59.577 59.577 60.617 -1.040 RESID 22 (S): CB 62.318 62.318 62.826 -0.508 RESID 22 (S): H 7.693 7.693 7.663 0.030 RESID 23 (K): HA 4.264 4.264 4.096 0.168 RESID 23 (K): CA 55.364 55.364 56.793 -1.429 RESID 23 (K): CB 31.593 31.593 32.500 -0.907 RESID 23 (K): H 7.301 7.301 7.430 -0.129 RESID 24 (N): HA 4.616 4.616 4.661 -0.045 RESID 24 (N): CB 39.031 39.031 39.297 -0.267 RESID 24 (N): H 8.064 8.064 7.740 0.324 RESID 25 (K): HA 4.124 4.124 3.949 0.175 RESID 25 (K): CA 57.639 57.639 59.338 -1.699 RESID 25 (K): CB 31.461 31.461 31.656 -0.195 RESID 25 (K): H 8.776 8.776 8.740 0.036 RESID 26 (N): HA 4.729 4.729 4.498 0.231 RESID 26 (N): CB 37.573 37.573 38.115 -0.542 RESID 26 (N): H 8.638 8.638 7.856 0.782 RESID 27 (F): HA 4.218 4.218 4.180 0.038 RESID 27 (F): CA 60.324 60.324 61.935 -1.611 RESID 27 (F): CB 38.388 38.388 39.119 -0.731 RESID 27 (F): H 8.384 8.384 8.527 -0.143 RESID 28 (K): HA 3.827 3.827 3.951 -0.124 RESID 28 (K): CA 59.201 59.201 60.198 -0.997 RESID 28 (K): CB 31.714 31.714 32.208 -0.494 RESID 28 (K): H 8.193 8.193 7.871 0.322 RESID 29 (K): HA 3.993 3.993 3.995 -0.002 RESID 29 (K): CA 58.571 58.571 59.543 -0.972 RESID 29 (K): CB 31.191 31.191 32.380 -1.189 RESID 29 (K): H 7.824 7.824 7.517 0.307 RESID 30 (A): HA 4.074 4.074 4.155 -0.081 RESID 30 (A): CA 54.300 54.300 55.001 -0.701 RESID 30 (A): CB 17.348 17.348 18.161 -0.813 RESID 30 (A): H 7.860 7.860 8.116 -0.256 RESID 31 (L): HA 3.970 3.970 3.834 0.136 RESID 31 (L): CA 56.494 56.494 58.012 -1.518 RESID 31 (L): CB 41.107 41.107 41.592 -0.485 RESID 31 (L): H 7.932 7.932 8.087 -0.155 RESID 32 (K): HA 3.905 3.905 3.904 0.001 RESID 32 (K): CA 58.880 58.880 59.441 -0.561 RESID 32 (K): CB 31.519 31.519 31.965 -0.446 RESID 32 (K): H 7.747 7.747 7.959 -0.212 RESID 33 (F): HA 4.389 4.389 4.095 0.294 RESID 33 (F): CA 59.657 59.657 60.874 -1.217 RESID 33 (F): CB 38.310 38.310 38.544 -0.234 RESID 33 (F): H 7.981 7.981 8.542 -0.561 RESID 34 (G): CA 46.646 46.646 46.862 -0.216 RESID 34 (G): H 8.838 8.838 8.654 0.184 RESID 35 (K): HA 3.861 3.861 3.904 -0.043 RESID 35 (K): CA 59.239 59.239 59.641 -0.402 RESID 35 (K): CB 30.845 30.845 32.269 -1.424 RESID 35 (K): H 8.331 8.331 8.159 0.172 RESID 36 (Q): HA 3.986 3.986 4.052 -0.066 RESID 36 (Q): CA 57.558 57.558 58.582 -1.024 RESID 36 (Q): CB 27.359 27.359 28.638 -1.279 RESID 36 (Q): H 7.578 7.578 7.964 -0.386 RESID 37 (L): HA 3.892 3.892 3.805 0.087 RESID 37 (L): CA 57.057 57.057 57.945 -0.888 RESID 37 (L): CB 40.606 40.606 41.631 -1.025 RESID 37 (L): H 7.993 7.993 8.039 -0.046 RESID 38 (A): HA 3.948 3.948 4.028 -0.080 RESID 38 (A): CA 53.266 53.266 54.511 -1.245 RESID 38 (A): CB 17.604 17.604 18.297 -0.694 RESID 38 (A): H 7.994 7.994 7.960 0.034 RESID 39 (K): HA 4.044 4.044 3.961 0.083 RESID 39 (K): CA 57.467 57.467 58.708 -1.241 RESID 39 (K): CB 32.274 32.274 32.188 0.086 RESID 39 (K): H 7.355 7.355 7.982 -0.627 RESID 40 (N): HA 4.746 4.746 4.467 0.279 RESID 40 (N): CB 39.205 39.205 38.679 0.526 RESID 40 (N): H 7.816 7.816 7.721 0.095 N HA C CA CB H RESID 3 (K): ----- -0.221 ----- -1.378 -2.372 -0.716 RESID 4 (W): ----- -0.286 ----- -0.755 -0.748 -1.187 RESID 5 (G): ----- ----- ----- -0.636 ----- 0.168 RESID 6 (K): ----- 0.206 ----- -2.316 -0.926 -0.511 RESID 7 (L): ----- 0.120 ----- -0.491 -1.360 0.286 RESID 8 (F): ----- 0.288 ----- -2.334 -1.237 -0.447 RESID 9 (S): ----- -0.059 ----- -1.502 -1.516 -0.425 RESID 10 (T): ----- 0.014 ----- -0.323 -1.348 -0.214 RESID 11 (A): ----- -0.046 ----- -0.334 -0.749 0.182 RESID 12 (K): ----- 0.002 ----- -0.110 -0.879 0.107 RESID 13 (K): ----- -0.011 ----- -0.591 -0.646 -0.425 RESID 14 (L): ----- 0.105 ----- -1.025 -1.058 0.108 RESID 15 (Y): ----- 0.184 ----- -1.613 -0.401 -0.044 RESID 16 (K): ----- 0.023 ----- -1.292 -0.956 -0.322 RESID 17 (K): ----- 0.139 ----- -1.599 -0.894 -0.488 RESID 18 (G): ----- ----- ----- -0.740 ----- 0.352 RESID 19 (K): ----- 0.047 ----- -0.730 -1.268 0.476 RESID 20 (K): ----- 0.079 ----- -1.179 0.046 -0.439 RESID 21 (L): ----- -0.174 ----- 0.198 0.455 0.098 RESID 22 (S): ----- -0.017 ----- -1.040 -0.508 0.030 RESID 23 (K): ----- 0.168 ----- -1.429 -0.907 -0.129 RESID 24 (N): ----- -0.045 ----- ----- -0.267 0.324 RESID 25 (K): ----- 0.175 ----- -1.699 -0.195 0.036 RESID 26 (N): ----- 0.231 ----- ----- -0.542 0.782 RESID 27 (F): ----- 0.038 ----- -1.611 -0.731 -0.143 RESID 28 (K): ----- -0.124 ----- -0.997 -0.494 0.322 RESID 29 (K): ----- -0.002 ----- -0.972 -1.189 0.307 RESID 30 (A): ----- -0.081 ----- -0.701 -0.813 -0.256 RESID 31 (L): ----- 0.136 ----- -1.518 -0.485 -0.155 RESID 32 (K): ----- 0.001 ----- -0.561 -0.446 -0.212 RESID 33 (F): ----- 0.294 ----- -1.217 -0.234 -0.561 RESID 34 (G): ----- ----- ----- -0.216 ----- 0.184 RESID 35 (K): ----- -0.043 ----- -0.402 -1.424 0.172 RESID 36 (Q): ----- -0.066 ----- -1.024 -1.279 -0.386 RESID 37 (L): ----- 0.087 ----- -0.888 -1.025 -0.046 RESID 38 (A): ----- -0.080 ----- -1.245 -0.694 0.034 RESID 39 (K): ----- 0.083 ----- -1.241 0.086 -0.627 RESID 40 (N): ----- 0.279 ----- ----- 0.526 0.095 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 42 Average Difference: -0.055 +/- 0.158 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: 1.157 ppm Count: 36 Average Difference: 0.962 +/- 0.653 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 36 Average Difference: 0.772 +/- 0.578 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 39 Average Difference: 0.054 +/- 0.463 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.734 -0.381 RESID 2 (F): CA 57.364 57.364 58.052 -0.688 RESID 2 (F): CB 38.971 38.971 40.363 -1.392 RESID 2 (F): H 9.104 9.104 8.716 0.388 RESID 3 (K): HA 4.325 4.325 4.706 -0.381 RESID 3 (K): CA 54.103 54.103 54.927 -0.824 RESID 3 (K): CB 30.844 30.844 33.349 -2.505 RESID 3 (K): H 7.826 7.826 8.441 -0.615 RESID 4 (W): HA 4.201 4.201 4.472 -0.271 RESID 4 (W): CA 58.893 58.893 59.578 -0.685 RESID 4 (W): CB 28.804 28.804 29.951 -1.147 RESID 4 (W): H 7.838 7.838 9.274 -1.436 RESID 5 (G): CA 46.488 46.488 46.770 -0.283 RESID 5 (G): H 8.877 8.877 8.783 0.094 RESID 6 (K): HA 4.300 4.300 3.952 0.348 RESID 6 (K): CA 57.358 57.358 59.517 -2.159 RESID 6 (K): CB 31.401 31.401 32.329 -0.928 RESID 6 (K): H 7.740 7.740 7.419 0.321 RESID 7 (L): HA 4.154 4.154 3.838 0.316 RESID 7 (L): CA 57.363 57.363 57.645 -0.282 RESID 7 (L): CB 40.803 40.803 41.791 -0.988 RESID 7 (L): H 7.839 7.839 7.422 0.417 RESID 8 (F): HA 4.357 4.357 3.731 0.626 RESID 8 (F): CA 59.586 59.586 61.491 -1.905 RESID 8 (F): CB 37.549 37.549 38.440 -0.891 RESID 8 (F): H 8.404 8.404 8.191 0.213 RESID 9 (S): HA 4.083 4.083 4.018 0.065 RESID 9 (S): CA 61.080 61.080 61.833 -0.753 RESID 9 (S): CB 61.641 61.641 63.099 -1.458 RESID 9 (S): H 8.415 8.415 8.522 -0.107 RESID 10 (T): HA 3.917 3.917 3.813 0.104 RESID 10 (T): CA 66.484 66.484 66.452 0.032 RESID 10 (T): CB 67.412 67.412 68.464 -1.052 RESID 10 (T): H 8.018 8.018 8.027 -0.009 RESID 11 (A): HA 3.934 3.934 3.909 0.025 RESID 11 (A): CA 55.007 55.007 55.412 -0.405 RESID 11 (A): CB 17.260 17.260 17.863 -0.603 RESID 11 (A): H 8.542 8.542 8.127 0.415 RESID 12 (K): HA 3.881 3.881 3.823 0.058 RESID 12 (K): CA 59.642 59.642 59.557 0.085 RESID 12 (K): CB 31.467 31.467 32.269 -0.802 RESID 12 (K): H 8.133 8.133 7.858 0.275 RESID 13 (K): HA 4.031 4.031 4.025 0.006 RESID 13 (K): CA 58.983 58.983 58.922 0.061 RESID 13 (K): CB 31.582 31.582 32.000 -0.418 RESID 13 (K): H 7.631 7.631 8.072 -0.441 RESID 14 (L): HA 4.017 4.017 3.884 0.133 RESID 14 (L): CA 56.984 56.984 58.033 -1.049 RESID 14 (L): CB 40.832 40.832 41.830 -0.998 RESID 14 (L): H 8.232 8.232 8.236 -0.004 RESID 15 (Y): HA 4.070 4.070 3.870 0.200 RESID 15 (Y): CA 60.638 60.638 62.272 -1.634 RESID 15 (Y): CB 37.784 37.784 38.177 -0.393 RESID 15 (Y): H 8.489 8.489 8.473 0.016 RESID 16 (K): HA 3.693 3.693 3.672 0.021 RESID 16 (K): CA 58.894 58.894 60.243 -1.349 RESID 16 (K): CB 31.410 31.410 32.369 -0.959 RESID 16 (K): H 7.959 7.959 8.186 -0.227 RESID 17 (K): HA 4.075 4.075 3.915 0.160 RESID 17 (K): CA 57.774 57.774 59.802 -2.028 RESID 17 (K): CB 31.147 31.147 32.151 -1.004 RESID 17 (K): H 7.862 7.862 8.322 -0.460 RESID 18 (G): CA 46.154 46.154 47.015 -0.861 RESID 18 (G): H 8.651 8.651 8.256 0.395 RESID 19 (K): HA 3.785 3.785 3.860 -0.075 RESID 19 (K): CA 58.338 58.338 59.125 -0.787 RESID 19 (K): CB 30.830 30.830 32.099 -1.268 RESID 19 (K): H 8.271 8.271 7.802 0.469 RESID 20 (K): HA 4.050 4.050 4.013 0.037 RESID 20 (K): CA 57.838 57.838 58.823 -0.985 RESID 20 (K): CB 32.276 32.276 31.946 0.330 RESID 20 (K): H 7.559 7.559 8.107 -0.548 RESID 21 (L): HA 4.086 4.086 4.063 0.023 RESID 21 (L): CA 55.837 55.837 57.301 -1.464 RESID 21 (L): CB 41.056 41.056 41.838 -0.782 RESID 21 (L): H 7.925 7.925 8.124 -0.199 RESID 22 (S): HA 3.621 3.621 4.159 -0.538 RESID 22 (S): CA 59.577 59.577 60.881 -1.304 RESID 22 (S): CB 62.318 62.318 63.362 -1.044 RESID 22 (S): H 7.693 7.693 8.051 -0.358 RESID 23 (K): HA 4.264 4.264 4.480 -0.216 RESID 23 (K): CA 55.364 55.364 55.242 0.122 RESID 23 (K): CB 31.593 31.593 33.392 -1.799 RESID 23 (K): H 7.301 7.301 7.467 -0.166 RESID 24 (N): HA 4.616 4.616 4.494 0.122 RESID 24 (N): CB 39.031 39.031 39.174 -0.143 RESID 24 (N): H 8.064 8.064 7.805 0.259 RESID 25 (K): HA 4.124 4.124 4.182 -0.058 RESID 25 (K): CA 57.639 57.639 58.272 -0.633 RESID 25 (K): CB 31.461 31.461 32.526 -1.065 RESID 25 (K): H 8.776 8.776 8.643 0.133 RESID 26 (N): HA 4.729 4.729 4.441 0.288 RESID 26 (N): CB 37.573 37.573 37.945 -0.372 RESID 26 (N): H 8.638 8.638 8.535 0.103 RESID 27 (F): HA 4.218 4.218 4.109 0.109 RESID 27 (F): CA 60.324 60.324 61.792 -1.468 RESID 27 (F): CB 38.388 38.388 39.109 -0.721 RESID 27 (F): H 8.384 8.384 8.395 -0.011 RESID 28 (K): HA 3.827 3.827 4.017 -0.190 RESID 28 (K): CA 59.201 59.201 59.770 -0.569 RESID 28 (K): CB 31.714 31.714 32.087 -0.373 RESID 28 (K): H 8.193 8.193 8.190 0.003 RESID 29 (K): HA 3.993 3.993 4.027 -0.034 RESID 29 (K): CA 58.571 58.571 59.603 -1.032 RESID 29 (K): CB 31.191 31.191 32.359 -1.168 RESID 29 (K): H 7.824 7.824 7.563 0.261 RESID 30 (A): HA 4.074 4.074 4.112 -0.038 RESID 30 (A): CA 54.300 54.300 55.047 -0.747 RESID 30 (A): CB 17.348 17.348 18.137 -0.789 RESID 30 (A): H 7.860 7.860 8.410 -0.550 RESID 31 (L): HA 3.970 3.970 3.939 0.031 RESID 31 (L): CA 56.494 56.494 58.021 -1.527 RESID 31 (L): CB 41.107 41.107 41.722 -0.615 RESID 31 (L): H 7.932 7.932 8.129 -0.197 RESID 32 (K): HA 3.905 3.905 3.890 0.015 RESID 32 (K): CA 58.880 58.880 60.023 -1.143 RESID 32 (K): CB 31.519 31.519 32.213 -0.694 RESID 32 (K): H 7.747 7.747 7.955 -0.208 RESID 33 (F): HA 4.389 4.389 4.084 0.305 RESID 33 (F): CA 59.657 59.657 61.200 -1.543 RESID 33 (F): CB 38.310 38.310 38.661 -0.351 RESID 33 (F): H 7.981 7.981 8.683 -0.702 RESID 34 (G): CA 46.646 46.646 47.017 -0.372 RESID 34 (G): H 8.838 8.838 8.579 0.259 RESID 35 (K): HA 3.861 3.861 3.911 -0.050 RESID 35 (K): CA 59.239 59.239 59.780 -0.541 RESID 35 (K): CB 30.845 30.845 32.254 -1.409 RESID 35 (K): H 8.331 8.331 8.263 0.068 RESID 36 (Q): HA 3.986 3.986 4.038 -0.052 RESID 36 (Q): CA 57.558 57.558 58.527 -0.969 RESID 36 (Q): CB 27.359 27.359 28.526 -1.167 RESID 36 (Q): H 7.578 7.578 7.954 -0.376 RESID 37 (L): HA 3.892 3.892 3.933 -0.041 RESID 37 (L): CA 57.057 57.057 57.309 -0.252 RESID 37 (L): CB 40.606 40.606 41.855 -1.249 RESID 37 (L): H 7.993 7.993 7.818 0.175 RESID 38 (A): HA 3.948 3.948 4.229 -0.281 RESID 38 (A): CA 53.266 53.266 54.105 -0.839 RESID 38 (A): CB 17.604 17.604 18.576 -0.973 RESID 38 (A): H 7.994 7.994 8.126 -0.132 RESID 39 (K): HA 4.044 4.044 4.013 0.031 RESID 39 (K): CA 57.467 57.467 58.530 -1.063 RESID 39 (K): CB 32.274 32.274 32.274 0.000 RESID 39 (K): H 7.355 7.355 8.147 -0.792 RESID 40 (N): HA 4.746 4.746 4.728 0.018 RESID 40 (N): CB 39.205 39.205 38.628 0.577 RESID 40 (N): H 7.816 7.816 8.086 -0.270 N HA C CA CB H RESID 3 (K): ----- -0.381 ----- -0.824 -2.505 -0.615 RESID 4 (W): ----- -0.271 ----- -0.685 -1.147 -1.436 RESID 5 (G): ----- ----- ----- -0.283 ----- 0.094 RESID 6 (K): ----- 0.348 ----- -2.159 -0.928 0.321 RESID 7 (L): ----- 0.316 ----- -0.282 -0.988 0.417 RESID 8 (F): ----- 0.626 ----- -1.905 -0.891 0.213 RESID 9 (S): ----- 0.065 ----- -0.753 -1.458 -0.107 RESID 10 (T): ----- 0.104 ----- 0.032 -1.052 -0.009 RESID 11 (A): ----- 0.025 ----- -0.405 -0.603 0.415 RESID 12 (K): ----- 0.058 ----- 0.085 -0.802 0.275 RESID 13 (K): ----- 0.006 ----- 0.061 -0.418 -0.441 RESID 14 (L): ----- 0.133 ----- -1.049 -0.998 -0.004 RESID 15 (Y): ----- 0.200 ----- -1.634 -0.393 0.016 RESID 16 (K): ----- 0.021 ----- -1.349 -0.959 -0.227 RESID 17 (K): ----- 0.160 ----- -2.028 -1.004 -0.460 RESID 18 (G): ----- ----- ----- -0.861 ----- 0.395 RESID 19 (K): ----- -0.075 ----- -0.787 -1.268 0.469 RESID 20 (K): ----- 0.037 ----- -0.985 0.330 -0.548 RESID 21 (L): ----- 0.023 ----- -1.464 -0.782 -0.199 RESID 22 (S): ----- -0.538 ----- -1.304 -1.044 -0.358 RESID 23 (K): ----- -0.216 ----- 0.122 -1.799 -0.166 RESID 24 (N): ----- 0.122 ----- ----- -0.143 0.259 RESID 25 (K): ----- -0.058 ----- -0.633 -1.065 0.133 RESID 26 (N): ----- 0.288 ----- ----- -0.372 0.103 RESID 27 (F): ----- 0.109 ----- -1.468 -0.721 -0.011 RESID 28 (K): ----- -0.190 ----- -0.569 -0.373 0.003 RESID 29 (K): ----- -0.034 ----- -1.032 -1.168 0.261 RESID 30 (A): ----- -0.038 ----- -0.747 -0.789 -0.550 RESID 31 (L): ----- 0.031 ----- -1.527 -0.615 -0.197 RESID 32 (K): ----- 0.015 ----- -1.143 -0.694 -0.208 RESID 33 (F): ----- 0.305 ----- -1.543 -0.351 -0.702 RESID 34 (G): ----- ----- ----- -0.372 ----- 0.259 RESID 35 (K): ----- -0.050 ----- -0.541 -1.409 0.068 RESID 36 (Q): ----- -0.052 ----- -0.969 -1.167 -0.376 RESID 37 (L): ----- -0.041 ----- -0.252 -1.249 0.175 RESID 38 (A): ----- -0.281 ----- -0.839 -0.973 -0.132 RESID 39 (K): ----- 0.031 ----- -1.063 0.000 -0.792 RESID 40 (N): ----- 0.018 ----- ----- 0.577 -0.270 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 42 Average Difference: -0.040 +/- 0.223 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: 1.061 ppm Count: 36 Average Difference: 0.884 +/- 0.594 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 36 Average Difference: 0.850 +/- 0.570 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 39 Average Difference: 0.091 +/- 0.404 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.159 0.194 RESID 2 (F): CA 57.364 57.364 57.906 -0.542 RESID 2 (F): CB 38.971 38.971 39.483 -0.511 RESID 2 (F): H 9.104 9.104 8.344 0.760 RESID 3 (K): HA 4.325 4.325 4.155 0.170 RESID 3 (K): CA 54.103 54.103 56.348 -2.245 RESID 3 (K): CB 30.844 30.844 32.493 -1.649 RESID 3 (K): H 7.826 7.826 8.131 -0.305 RESID 4 (W): HA 4.201 4.201 4.606 -0.405 RESID 4 (W): CA 58.893 58.893 59.197 -0.304 RESID 4 (W): CB 28.804 28.804 29.479 -0.675 RESID 4 (W): H 7.838 7.838 8.978 -1.140 RESID 5 (G): CA 46.488 46.488 47.179 -0.691 RESID 5 (G): H 8.877 8.877 8.860 0.017 RESID 6 (K): HA 4.300 4.300 4.020 0.280 RESID 6 (K): CA 57.358 57.358 58.950 -1.592 RESID 6 (K): CB 31.401 31.401 31.745 -0.345 RESID 6 (K): H 7.740 7.740 7.460 0.280 RESID 7 (L): HA 4.154 4.154 4.165 -0.011 RESID 7 (L): CA 57.363 57.363 57.471 -0.108 RESID 7 (L): CB 40.803 40.803 42.362 -1.559 RESID 7 (L): H 7.839 7.839 7.643 0.196 RESID 8 (F): HA 4.357 4.357 4.116 0.241 RESID 8 (F): CA 59.586 59.586 62.100 -2.514 RESID 8 (F): CB 37.549 37.549 38.935 -1.386 RESID 8 (F): H 8.404 8.404 8.769 -0.365 RESID 9 (S): HA 4.083 4.083 4.214 -0.131 RESID 9 (S): CA 61.080 61.080 62.006 -0.926 RESID 9 (S): CB 61.641 61.641 63.166 -1.525 RESID 9 (S): H 8.415 8.415 8.838 -0.423 RESID 10 (T): HA 3.917 3.917 3.949 -0.032 RESID 10 (T): CA 66.484 66.484 66.730 -0.246 RESID 10 (T): CB 67.412 67.412 68.761 -1.349 RESID 10 (T): H 8.018 8.018 8.137 -0.119 RESID 11 (A): HA 3.934 3.934 4.124 -0.190 RESID 11 (A): CA 55.007 55.007 55.256 -0.249 RESID 11 (A): CB 17.260 17.260 18.177 -0.917 RESID 11 (A): H 8.542 8.542 8.384 0.158 RESID 12 (K): HA 3.881 3.881 3.978 -0.097 RESID 12 (K): CA 59.642 59.642 59.047 0.595 RESID 12 (K): CB 31.467 31.467 32.063 -0.596 RESID 12 (K): H 8.133 8.133 7.795 0.338 RESID 13 (K): HA 4.031 4.031 4.139 -0.108 RESID 13 (K): CA 58.983 58.983 59.153 -0.170 RESID 13 (K): CB 31.582 31.582 32.333 -0.751 RESID 13 (K): H 7.631 7.631 8.132 -0.501 RESID 14 (L): HA 4.017 4.017 3.927 0.090 RESID 14 (L): CA 56.984 56.984 57.842 -0.858 RESID 14 (L): CB 40.832 40.832 41.930 -1.098 RESID 14 (L): H 8.232 8.232 8.046 0.186 RESID 15 (Y): HA 4.070 4.070 3.981 0.089 RESID 15 (Y): CA 60.638 60.638 62.087 -1.449 RESID 15 (Y): CB 37.784 37.784 38.292 -0.508 RESID 15 (Y): H 8.489 8.489 8.520 -0.031 RESID 16 (K): HA 3.693 3.693 3.712 -0.019 RESID 16 (K): CA 58.894 58.894 60.234 -1.340 RESID 16 (K): CB 31.410 31.410 32.349 -0.939 RESID 16 (K): H 7.959 7.959 8.190 -0.231 RESID 17 (K): HA 4.075 4.075 3.938 0.137 RESID 17 (K): CA 57.774 57.774 59.768 -1.994 RESID 17 (K): CB 31.147 31.147 32.249 -1.102 RESID 17 (K): H 7.862 7.862 8.381 -0.519 RESID 18 (G): CA 46.154 46.154 47.038 -0.884 RESID 18 (G): H 8.651 8.651 8.102 0.549 RESID 19 (K): HA 3.785 3.785 3.768 0.017 RESID 19 (K): CA 58.338 58.338 59.178 -0.840 RESID 19 (K): CB 30.830 30.830 32.005 -1.175 RESID 19 (K): H 8.271 8.271 7.983 0.288 RESID 20 (K): HA 4.050 4.050 3.959 0.091 RESID 20 (K): CA 57.838 57.838 59.370 -1.532 RESID 20 (K): CB 32.276 32.276 32.291 -0.015 RESID 20 (K): H 7.559 7.559 7.791 -0.232 RESID 21 (L): HA 4.086 4.086 4.157 -0.071 RESID 21 (L): CA 55.837 55.837 56.988 -1.151 RESID 21 (L): CB 41.056 41.056 42.019 -0.963 RESID 21 (L): H 7.925 7.925 8.226 -0.301 RESID 22 (S): HA 3.621 3.621 4.129 -0.508 RESID 22 (S): CA 59.577 59.577 60.045 -0.468 RESID 22 (S): CB 62.318 62.318 62.889 -0.571 RESID 22 (S): H 7.693 7.693 7.703 -0.010 RESID 23 (K): HA 4.264 4.264 4.213 0.051 RESID 23 (K): CA 55.364 55.364 55.644 -0.280 RESID 23 (K): CB 31.593 31.593 32.210 -0.617 RESID 23 (K): H 7.301 7.301 7.331 -0.030 RESID 24 (N): HA 4.616 4.616 4.908 -0.292 RESID 24 (N): CB 39.031 39.031 40.775 -1.744 RESID 24 (N): H 8.064 8.064 7.454 0.610 RESID 25 (K): HA 4.124 4.124 4.223 -0.099 RESID 25 (K): CA 57.639 57.639 59.498 -1.859 RESID 25 (K): CB 31.461 31.461 32.553 -1.092 RESID 25 (K): H 8.776 8.776 8.772 0.004 RESID 26 (N): HA 4.729 4.729 4.503 0.226 RESID 26 (N): CB 37.573 37.573 38.300 -0.726 RESID 26 (N): H 8.638 8.638 8.488 0.150 RESID 27 (F): HA 4.218 4.218 4.138 0.080 RESID 27 (F): CA 60.324 60.324 60.353 -0.029 RESID 27 (F): CB 38.388 38.388 39.070 -0.682 RESID 27 (F): H 8.384 8.384 7.601 0.783 RESID 28 (K): HA 3.827 3.827 3.900 -0.073 RESID 28 (K): CA 59.201 59.201 59.693 -0.492 RESID 28 (K): CB 31.714 31.714 32.076 -0.362 RESID 28 (K): H 8.193 8.193 8.148 0.045 RESID 29 (K): HA 3.993 3.993 4.054 -0.061 RESID 29 (K): CA 58.571 58.571 59.118 -0.547 RESID 29 (K): CB 31.191 31.191 32.256 -1.065 RESID 29 (K): H 7.824 7.824 7.432 0.392 RESID 30 (A): HA 4.074 4.074 4.193 -0.119 RESID 30 (A): CA 54.300 54.300 55.093 -0.793 RESID 30 (A): CB 17.348 17.348 18.216 -0.868 RESID 30 (A): H 7.860 7.860 8.027 -0.167 RESID 31 (L): HA 3.970 3.970 3.787 0.183 RESID 31 (L): CA 56.494 56.494 57.893 -1.399 RESID 31 (L): CB 41.107 41.107 41.358 -0.251 RESID 31 (L): H 7.932 7.932 7.681 0.251 RESID 32 (K): HA 3.905 3.905 3.818 0.087 RESID 32 (K): CA 58.880 58.880 59.506 -0.626 RESID 32 (K): CB 31.519 31.519 31.876 -0.357 RESID 32 (K): H 7.747 7.747 7.741 0.006 RESID 33 (F): HA 4.389 4.389 4.101 0.288 RESID 33 (F): CA 59.657 59.657 61.649 -1.992 RESID 33 (F): CB 38.310 38.310 38.535 -0.225 RESID 33 (F): H 7.981 7.981 8.403 -0.422 RESID 34 (G): CA 46.646 46.646 47.250 -0.604 RESID 34 (G): H 8.838 8.838 8.531 0.307 RESID 35 (K): HA 3.861 3.861 3.937 -0.076 RESID 35 (K): CA 59.239 59.239 59.724 -0.485 RESID 35 (K): CB 30.845 30.845 32.317 -1.472 RESID 35 (K): H 8.331 8.331 8.192 0.139 RESID 36 (Q): HA 3.986 3.986 4.073 -0.087 RESID 36 (Q): CA 57.558 57.558 58.613 -1.055 RESID 36 (Q): CB 27.359 27.359 28.781 -1.422 RESID 36 (Q): H 7.578 7.578 7.926 -0.348 RESID 37 (L): HA 3.892 3.892 4.131 -0.239 RESID 37 (L): CA 57.057 57.057 57.414 -0.357 RESID 37 (L): CB 40.606 40.606 41.134 -0.528 RESID 37 (L): H 7.993 7.993 8.453 -0.460 RESID 38 (A): HA 3.948 3.948 4.117 -0.169 RESID 38 (A): CA 53.266 53.266 54.805 -1.539 RESID 38 (A): CB 17.604 17.604 18.423 -0.819 RESID 38 (A): H 7.994 7.994 8.596 -0.602 RESID 39 (K): HA 4.044 4.044 4.095 -0.051 RESID 39 (K): CA 57.467 57.467 58.397 -0.930 RESID 39 (K): CB 32.274 32.274 32.470 -0.196 RESID 39 (K): H 7.355 7.355 8.218 -0.863 RESID 40 (N): HA 4.746 4.746 4.773 -0.027 RESID 40 (N): CB 39.205 39.205 38.910 0.295 RESID 40 (N): H 7.816 7.816 7.612 0.204 N HA C CA CB H RESID 3 (K): ----- 0.170 ----- -2.245 -1.649 -0.305 RESID 4 (W): ----- -0.405 ----- -0.304 -0.675 -1.140 RESID 5 (G): ----- ----- ----- -0.691 ----- 0.017 RESID 6 (K): ----- 0.280 ----- -1.592 -0.345 0.280 RESID 7 (L): ----- -0.011 ----- -0.108 -1.559 0.196 RESID 8 (F): ----- 0.241 ----- -2.514 -1.386 -0.365 RESID 9 (S): ----- -0.131 ----- -0.926 -1.525 -0.423 RESID 10 (T): ----- -0.032 ----- -0.246 -1.349 -0.119 RESID 11 (A): ----- -0.190 ----- -0.249 -0.917 0.158 RESID 12 (K): ----- -0.097 ----- 0.595 -0.596 0.338 RESID 13 (K): ----- -0.108 ----- -0.170 -0.751 -0.501 RESID 14 (L): ----- 0.090 ----- -0.858 -1.098 0.186 RESID 15 (Y): ----- 0.089 ----- -1.449 -0.508 -0.031 RESID 16 (K): ----- -0.019 ----- -1.340 -0.939 -0.231 RESID 17 (K): ----- 0.137 ----- -1.994 -1.102 -0.519 RESID 18 (G): ----- ----- ----- -0.884 ----- 0.549 RESID 19 (K): ----- 0.017 ----- -0.840 -1.175 0.288 RESID 20 (K): ----- 0.091 ----- -1.532 -0.015 -0.232 RESID 21 (L): ----- -0.071 ----- -1.151 -0.963 -0.301 RESID 22 (S): ----- -0.508 ----- -0.468 -0.571 -0.010 RESID 23 (K): ----- 0.051 ----- -0.280 -0.617 -0.030 RESID 24 (N): ----- -0.292 ----- ----- -1.744 0.610 RESID 25 (K): ----- -0.099 ----- -1.859 -1.092 0.004 RESID 26 (N): ----- 0.226 ----- ----- -0.726 0.150 RESID 27 (F): ----- 0.080 ----- -0.029 -0.682 0.783 RESID 28 (K): ----- -0.073 ----- -0.492 -0.362 0.045 RESID 29 (K): ----- -0.061 ----- -0.547 -1.065 0.392 RESID 30 (A): ----- -0.119 ----- -0.793 -0.868 -0.167 RESID 31 (L): ----- 0.183 ----- -1.399 -0.251 0.251 RESID 32 (K): ----- 0.087 ----- -0.626 -0.357 0.006 RESID 33 (F): ----- 0.288 ----- -1.992 -0.225 -0.422 RESID 34 (G): ----- ----- ----- -0.604 ----- 0.307 RESID 35 (K): ----- -0.076 ----- -0.485 -1.472 0.139 RESID 36 (Q): ----- -0.087 ----- -1.055 -1.422 -0.348 RESID 37 (L): ----- -0.239 ----- -0.357 -0.528 -0.460 RESID 38 (A): ----- -0.169 ----- -1.539 -0.819 -0.602 RESID 39 (K): ----- -0.051 ----- -0.930 -0.196 -0.863 RESID 40 (N): ----- -0.027 ----- ----- 0.295 0.204 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 42 Average Difference: -0.002 +/- 0.178 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: 1.133 ppm Count: 36 Average Difference: 0.903 +/- 0.695 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 36 Average Difference: 0.827 +/- 0.494 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 39 Average Difference: 0.036 +/- 0.419 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.459 -0.106 RESID 2 (F): CA 57.364 57.364 56.588 0.776 RESID 2 (F): CB 38.971 38.971 40.932 -1.961 RESID 2 (F): H 9.104 9.104 8.233 0.871 RESID 3 (K): HA 4.325 4.325 4.080 0.245 RESID 3 (K): CA 54.103 54.103 56.197 -2.094 RESID 3 (K): CB 30.844 30.844 31.182 -0.338 RESID 3 (K): H 7.826 7.826 7.892 -0.066 RESID 4 (W): HA 4.201 4.201 4.626 -0.425 RESID 4 (W): CA 58.893 58.893 59.855 -0.962 RESID 4 (W): CB 28.804 28.804 29.502 -0.698 RESID 4 (W): H 7.838 7.838 8.120 -0.282 RESID 5 (G): CA 46.488 46.488 47.295 -0.807 RESID 5 (G): H 8.877 8.877 8.914 -0.037 RESID 6 (K): HA 4.300 4.300 4.066 0.234 RESID 6 (K): CA 57.358 57.358 59.486 -2.128 RESID 6 (K): CB 31.401 31.401 32.053 -0.653 RESID 6 (K): H 7.740 7.740 8.260 -0.520 RESID 7 (L): HA 4.154 4.154 4.069 0.085 RESID 7 (L): CA 57.363 57.363 57.808 -0.445 RESID 7 (L): CB 40.803 40.803 42.296 -1.493 RESID 7 (L): H 7.839 7.839 7.501 0.338 RESID 8 (F): HA 4.357 4.357 4.013 0.344 RESID 8 (F): CA 59.586 59.586 62.598 -3.012 RESID 8 (F): CB 37.549 37.549 38.759 -1.210 RESID 8 (F): H 8.404 8.404 8.616 -0.212 RESID 9 (S): HA 4.083 4.083 4.152 -0.069 RESID 9 (S): CA 61.080 61.080 62.842 -1.762 RESID 9 (S): CB 61.641 61.641 63.254 -1.613 RESID 9 (S): H 8.415 8.415 8.739 -0.324 RESID 10 (T): HA 3.917 3.917 3.859 0.058 RESID 10 (T): CA 66.484 66.484 66.116 0.368 RESID 10 (T): CB 67.412 67.412 68.642 -1.230 RESID 10 (T): H 8.018 8.018 8.143 -0.125 RESID 11 (A): HA 3.934 3.934 3.950 -0.016 RESID 11 (A): CA 55.007 55.007 55.207 -0.200 RESID 11 (A): CB 17.260 17.260 18.043 -0.782 RESID 11 (A): H 8.542 8.542 8.230 0.312 RESID 12 (K): HA 3.881 3.881 3.930 -0.049 RESID 12 (K): CA 59.642 59.642 59.775 -0.133 RESID 12 (K): CB 31.467 31.467 32.458 -0.991 RESID 12 (K): H 8.133 8.133 8.009 0.124 RESID 13 (K): HA 4.031 4.031 4.040 -0.009 RESID 13 (K): CA 58.983 58.983 59.387 -0.404 RESID 13 (K): CB 31.582 31.582 32.137 -0.555 RESID 13 (K): H 7.631 7.631 7.926 -0.295 RESID 14 (L): HA 4.017 4.017 3.897 0.120 RESID 14 (L): CA 56.984 56.984 58.078 -1.094 RESID 14 (L): CB 40.832 40.832 41.888 -1.056 RESID 14 (L): H 8.232 8.232 8.056 0.176 RESID 15 (Y): HA 4.070 4.070 3.875 0.195 RESID 15 (Y): CA 60.638 60.638 62.286 -1.648 RESID 15 (Y): CB 37.784 37.784 38.324 -0.540 RESID 15 (Y): H 8.489 8.489 8.726 -0.237 RESID 16 (K): HA 3.693 3.693 3.861 -0.168 RESID 16 (K): CA 58.894 58.894 58.803 0.091 RESID 16 (K): CB 31.410 31.410 31.997 -0.587 RESID 16 (K): H 7.959 7.959 8.205 -0.246 RESID 17 (K): HA 4.075 4.075 3.929 0.146 RESID 17 (K): CA 57.774 57.774 59.723 -1.949 RESID 17 (K): CB 31.147 31.147 32.158 -1.011 RESID 17 (K): H 7.862 7.862 8.520 -0.658 RESID 18 (G): CA 46.154 46.154 46.691 -0.537 RESID 18 (G): H 8.651 8.651 8.375 0.276 RESID 19 (K): HA 3.785 3.785 3.825 -0.040 RESID 19 (K): CA 58.338 58.338 59.084 -0.746 RESID 19 (K): CB 30.830 30.830 32.204 -1.374 RESID 19 (K): H 8.271 8.271 7.718 0.553 RESID 20 (K): HA 4.050 4.050 4.119 -0.069 RESID 20 (K): CA 57.838 57.838 58.700 -0.862 RESID 20 (K): CB 32.276 32.276 32.430 -0.154 RESID 20 (K): H 7.559 7.559 7.791 -0.232 RESID 21 (L): HA 4.086 4.086 4.102 -0.016 RESID 21 (L): CA 55.837 55.837 56.800 -0.962 RESID 21 (L): CB 41.056 41.056 41.732 -0.676 RESID 21 (L): H 7.925 7.925 8.355 -0.430 RESID 22 (S): HA 3.621 3.621 3.788 -0.167 RESID 22 (S): CA 59.577 59.577 60.896 -1.319 RESID 22 (S): CB 62.318 62.318 62.564 -0.246 RESID 22 (S): H 7.693 7.693 7.832 -0.139 RESID 23 (K): HA 4.264 4.264 4.045 0.219 RESID 23 (K): CA 55.364 55.364 56.976 -1.612 RESID 23 (K): CB 31.593 31.593 32.334 -0.741 RESID 23 (K): H 7.301 7.301 7.250 0.051 RESID 24 (N): HA 4.616 4.616 4.604 0.012 RESID 24 (N): CB 39.031 39.031 38.682 0.348 RESID 24 (N): H 8.064 8.064 7.531 0.533 RESID 25 (K): HA 4.124 4.124 3.902 0.222 RESID 25 (K): CA 57.639 57.639 59.686 -2.047 RESID 25 (K): CB 31.461 31.461 32.427 -0.966 RESID 25 (K): H 8.776 8.776 8.500 0.276 RESID 26 (N): HA 4.729 4.729 4.466 0.263 RESID 26 (N): CB 37.573 37.573 38.149 -0.576 RESID 26 (N): H 8.638 8.638 8.041 0.597 RESID 27 (F): HA 4.218 4.218 4.211 0.007 RESID 27 (F): CA 60.324 60.324 61.730 -1.406 RESID 27 (F): CB 38.388 38.388 39.295 -0.907 RESID 27 (F): H 8.384 8.384 8.238 0.146 RESID 28 (K): HA 3.827 3.827 3.975 -0.148 RESID 28 (K): CA 59.201 59.201 60.236 -1.034 RESID 28 (K): CB 31.714 31.714 32.266 -0.552 RESID 28 (K): H 8.193 8.193 7.923 0.270 RESID 29 (K): HA 3.993 3.993 3.989 0.004 RESID 29 (K): CA 58.571 58.571 59.593 -1.022 RESID 29 (K): CB 31.191 31.191 32.374 -1.183 RESID 29 (K): H 7.824 7.824 7.522 0.302 RESID 30 (A): HA 4.074 4.074 4.135 -0.061 RESID 30 (A): CA 54.300 54.300 54.949 -0.649 RESID 30 (A): CB 17.348 17.348 18.142 -0.794 RESID 30 (A): H 7.860 7.860 8.046 -0.186 RESID 31 (L): HA 3.970 3.970 3.850 0.120 RESID 31 (L): CA 56.494 56.494 57.964 -1.470 RESID 31 (L): CB 41.107 41.107 41.757 -0.650 RESID 31 (L): H 7.932 7.932 8.027 -0.095 RESID 32 (K): HA 3.905 3.905 3.907 -0.002 RESID 32 (K): CA 58.880 58.880 59.979 -1.099 RESID 32 (K): CB 31.519 31.519 32.108 -0.589 RESID 32 (K): H 7.747 7.747 8.038 -0.291 RESID 33 (F): HA 4.389 4.389 4.095 0.294 RESID 33 (F): CA 59.657 59.657 61.031 -1.374 RESID 33 (F): CB 38.310 38.310 38.620 -0.309 RESID 33 (F): H 7.981 7.981 8.482 -0.501 RESID 34 (G): CA 46.646 46.646 46.988 -0.342 RESID 34 (G): H 8.838 8.838 8.489 0.349 RESID 35 (K): HA 3.861 3.861 3.877 -0.016 RESID 35 (K): CA 59.239 59.239 59.710 -0.471 RESID 35 (K): CB 30.845 30.845 32.322 -1.477 RESID 35 (K): H 8.331 8.331 8.234 0.097 RESID 36 (Q): HA 3.986 3.986 4.028 -0.042 RESID 36 (Q): CA 57.558 57.558 58.485 -0.927 RESID 36 (Q): CB 27.359 27.359 28.607 -1.248 RESID 36 (Q): H 7.578 7.578 7.909 -0.331 RESID 37 (L): HA 3.892 3.892 3.940 -0.048 RESID 37 (L): CA 57.057 57.057 57.041 0.016 RESID 37 (L): CB 40.606 40.606 40.919 -0.313 RESID 37 (L): H 7.993 7.993 7.978 0.015 RESID 38 (A): HA 3.948 3.948 4.266 -0.318 RESID 38 (A): CA 53.266 53.266 53.914 -0.648 RESID 38 (A): CB 17.604 17.604 19.131 -1.527 RESID 38 (A): H 7.994 7.994 8.076 -0.082 RESID 39 (K): HA 4.044 4.044 4.139 -0.095 RESID 39 (K): CA 57.467 57.467 57.023 0.444 RESID 39 (K): CB 32.274 32.274 32.083 0.191 RESID 39 (K): H 7.355 7.355 8.283 -0.928 RESID 40 (N): HA 4.746 4.746 4.468 0.278 RESID 40 (N): CB 39.205 39.205 38.200 1.005 RESID 40 (N): H 7.816 7.816 7.904 -0.088 N HA C CA CB H RESID 3 (K): ----- 0.245 ----- -2.094 -0.338 -0.066 RESID 4 (W): ----- -0.425 ----- -0.962 -0.698 -0.282 RESID 5 (G): ----- ----- ----- -0.807 ----- -0.037 RESID 6 (K): ----- 0.234 ----- -2.128 -0.653 -0.520 RESID 7 (L): ----- 0.085 ----- -0.445 -1.493 0.338 RESID 8 (F): ----- 0.344 ----- -3.012 -1.210 -0.212 RESID 9 (S): ----- -0.069 ----- -1.762 -1.613 -0.324 RESID 10 (T): ----- 0.058 ----- 0.368 -1.230 -0.125 RESID 11 (A): ----- -0.016 ----- -0.200 -0.782 0.312 RESID 12 (K): ----- -0.049 ----- -0.133 -0.991 0.124 RESID 13 (K): ----- -0.009 ----- -0.404 -0.555 -0.295 RESID 14 (L): ----- 0.120 ----- -1.094 -1.056 0.176 RESID 15 (Y): ----- 0.195 ----- -1.648 -0.540 -0.237 RESID 16 (K): ----- -0.168 ----- 0.091 -0.587 -0.246 RESID 17 (K): ----- 0.146 ----- -1.949 -1.011 -0.658 RESID 18 (G): ----- ----- ----- -0.537 ----- 0.276 RESID 19 (K): ----- -0.040 ----- -0.746 -1.374 0.553 RESID 20 (K): ----- -0.069 ----- -0.862 -0.154 -0.232 RESID 21 (L): ----- -0.016 ----- -0.962 -0.676 -0.430 RESID 22 (S): ----- -0.167 ----- -1.319 -0.246 -0.139 RESID 23 (K): ----- 0.219 ----- -1.612 -0.741 0.051 RESID 24 (N): ----- 0.012 ----- ----- 0.348 0.533 RESID 25 (K): ----- 0.222 ----- -2.047 -0.966 0.276 RESID 26 (N): ----- 0.263 ----- ----- -0.576 0.597 RESID 27 (F): ----- 0.007 ----- -1.406 -0.907 0.146 RESID 28 (K): ----- -0.148 ----- -1.034 -0.552 0.270 RESID 29 (K): ----- 0.004 ----- -1.022 -1.183 0.302 RESID 30 (A): ----- -0.061 ----- -0.649 -0.794 -0.186 RESID 31 (L): ----- 0.120 ----- -1.470 -0.650 -0.095 RESID 32 (K): ----- -0.002 ----- -1.099 -0.589 -0.291 RESID 33 (F): ----- 0.294 ----- -1.374 -0.309 -0.501 RESID 34 (G): ----- ----- ----- -0.342 ----- 0.349 RESID 35 (K): ----- -0.016 ----- -0.471 -1.477 0.097 RESID 36 (Q): ----- -0.042 ----- -0.927 -1.248 -0.331 RESID 37 (L): ----- -0.048 ----- 0.016 -0.313 0.015 RESID 38 (A): ----- -0.318 ----- -0.648 -1.527 -0.082 RESID 39 (K): ----- -0.095 ----- 0.444 0.191 -0.928 RESID 40 (N): ----- 0.278 ----- ----- 1.005 -0.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 42 Average Difference: -0.054 +/- 0.177 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: 1.227 ppm Count: 36 Average Difference: 0.930 +/- 0.812 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 36 Average Difference: 0.763 +/- 0.586 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 39 Average Difference: 0.026 +/- 0.369 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.498 -0.145 RESID 2 (F): CA 57.364 57.364 56.818 0.546 RESID 2 (F): CB 38.971 38.971 40.885 -1.914 RESID 2 (F): H 9.104 9.104 8.138 0.966 RESID 3 (K): HA 4.325 4.325 4.269 0.056 RESID 3 (K): CA 54.103 54.103 55.455 -1.352 RESID 3 (K): CB 30.844 30.844 31.407 -0.563 RESID 3 (K): H 7.826 7.826 8.593 -0.767 RESID 4 (W): HA 4.201 4.201 4.362 -0.161 RESID 4 (W): CA 58.893 58.893 59.620 -0.727 RESID 4 (W): CB 28.804 28.804 29.116 -0.312 RESID 4 (W): H 7.838 7.838 7.801 0.037 RESID 5 (G): CA 46.488 46.488 46.626 -0.138 RESID 5 (G): H 8.877 8.877 8.585 0.292 RESID 6 (K): HA 4.300 4.300 4.115 0.185 RESID 6 (K): CA 57.358 57.358 59.502 -2.144 RESID 6 (K): CB 31.401 31.401 32.480 -1.079 RESID 6 (K): H 7.740 7.740 7.743 -0.003 RESID 7 (L): HA 4.154 4.154 4.054 0.100 RESID 7 (L): CA 57.363 57.363 57.916 -0.553 RESID 7 (L): CB 40.803 40.803 42.183 -1.380 RESID 7 (L): H 7.839 7.839 7.637 0.202 RESID 8 (F): HA 4.357 4.357 4.059 0.298 RESID 8 (F): CA 59.586 59.586 62.317 -2.731 RESID 8 (F): CB 37.549 37.549 38.467 -0.918 RESID 8 (F): H 8.404 8.404 8.893 -0.489 RESID 9 (S): HA 4.083 4.083 4.125 -0.042 RESID 9 (S): CA 61.080 61.080 61.950 -0.870 RESID 9 (S): CB 61.641 61.641 63.177 -1.536 RESID 9 (S): H 8.415 8.415 8.692 -0.277 RESID 10 (T): HA 3.917 3.917 3.894 0.023 RESID 10 (T): CA 66.484 66.484 66.599 -0.115 RESID 10 (T): CB 67.412 67.412 68.343 -0.930 RESID 10 (T): H 8.018 8.018 8.228 -0.210 RESID 11 (A): HA 3.934 3.934 3.966 -0.032 RESID 11 (A): CA 55.007 55.007 55.311 -0.304 RESID 11 (A): CB 17.260 17.260 18.062 -0.802 RESID 11 (A): H 8.542 8.542 8.254 0.288 RESID 12 (K): HA 3.881 3.881 3.912 -0.031 RESID 12 (K): CA 59.642 59.642 59.840 -0.198 RESID 12 (K): CB 31.467 31.467 32.427 -0.960 RESID 12 (K): H 8.133 8.133 8.077 0.056 RESID 13 (K): HA 4.031 4.031 4.048 -0.017 RESID 13 (K): CA 58.983 58.983 59.458 -0.475 RESID 13 (K): CB 31.582 31.582 32.158 -0.576 RESID 13 (K): H 7.631 7.631 8.199 -0.568 RESID 14 (L): HA 4.017 4.017 3.880 0.137 RESID 14 (L): CA 56.984 56.984 58.115 -1.131 RESID 14 (L): CB 40.832 40.832 41.865 -1.033 RESID 14 (L): H 8.232 8.232 8.120 0.112 RESID 15 (Y): HA 4.070 4.070 3.869 0.201 RESID 15 (Y): CA 60.638 60.638 62.244 -1.606 RESID 15 (Y): CB 37.784 37.784 38.258 -0.473 RESID 15 (Y): H 8.489 8.489 8.528 -0.039 RESID 16 (K): HA 3.693 3.693 3.935 -0.242 RESID 16 (K): CA 58.894 58.894 58.895 -0.001 RESID 16 (K): CB 31.410 31.410 31.879 -0.469 RESID 16 (K): H 7.959 7.959 8.349 -0.390 RESID 17 (K): HA 4.075 4.075 3.961 0.114 RESID 17 (K): CA 57.774 57.774 59.564 -1.790 RESID 17 (K): CB 31.147 31.147 32.338 -1.191 RESID 17 (K): H 7.862 7.862 8.378 -0.516 RESID 18 (G): CA 46.154 46.154 46.711 -0.557 RESID 18 (G): H 8.651 8.651 8.351 0.300 RESID 19 (K): HA 3.785 3.785 3.835 -0.050 RESID 19 (K): CA 58.338 58.338 59.203 -0.864 RESID 19 (K): CB 30.830 30.830 32.203 -1.373 RESID 19 (K): H 8.271 8.271 7.937 0.334 RESID 20 (K): HA 4.050 4.050 4.042 0.008 RESID 20 (K): CA 57.838 57.838 58.731 -0.893 RESID 20 (K): CB 32.276 32.276 31.870 0.406 RESID 20 (K): H 7.559 7.559 8.134 -0.575 RESID 21 (L): HA 4.086 4.086 4.319 -0.233 RESID 21 (L): CA 55.837 55.837 56.193 -0.356 RESID 21 (L): CB 41.056 41.056 40.683 0.373 RESID 21 (L): H 7.925 7.925 7.247 0.678 RESID 22 (S): HA 3.621 3.621 4.235 -0.614 RESID 22 (S): CA 59.577 59.577 61.443 -1.866 RESID 22 (S): CB 62.318 62.318 63.083 -0.765 RESID 22 (S): H 7.693 7.693 8.146 -0.453 RESID 23 (K): HA 4.264 4.264 4.142 0.122 RESID 23 (K): CA 55.364 55.364 57.331 -1.968 RESID 23 (K): CB 31.593 31.593 32.148 -0.555 RESID 23 (K): H 7.301 7.301 7.476 -0.175 RESID 24 (N): HA 4.616 4.616 4.651 -0.035 RESID 24 (N): CB 39.031 39.031 39.007 0.024 RESID 24 (N): H 8.064 8.064 8.071 -0.007 RESID 25 (K): HA 4.124 4.124 4.075 0.049 RESID 25 (K): CA 57.639 57.639 59.772 -2.133 RESID 25 (K): CB 31.461 31.461 32.674 -1.213 RESID 25 (K): H 8.776 8.776 8.268 0.508 RESID 26 (N): HA 4.729 4.729 4.460 0.269 RESID 26 (N): CB 37.573 37.573 37.677 -0.104 RESID 26 (N): H 8.638 8.638 8.488 0.150 RESID 27 (F): HA 4.218 4.218 4.328 -0.110 RESID 27 (F): CA 60.324 60.324 61.141 -0.817 RESID 27 (F): CB 38.388 38.388 39.158 -0.770 RESID 27 (F): H 8.384 8.384 7.903 0.481 RESID 28 (K): HA 3.827 3.827 3.095 0.732 RESID 28 (K): CA 59.201 59.201 58.840 0.361 RESID 28 (K): CB 31.714 31.714 31.503 0.211 RESID 28 (K): H 8.193 8.193 7.295 0.898 RESID 29 (K): HA 3.993 3.993 3.924 0.069 RESID 29 (K): CA 58.571 58.571 58.855 -0.284 RESID 29 (K): CB 31.191 31.191 32.020 -0.829 RESID 29 (K): H 7.824 7.824 8.259 -0.435 RESID 30 (A): HA 4.074 4.074 4.134 -0.060 RESID 30 (A): CA 54.300 54.300 55.207 -0.907 RESID 30 (A): CB 17.348 17.348 18.103 -0.755 RESID 30 (A): H 7.860 7.860 7.761 0.099 RESID 31 (L): HA 3.970 3.970 3.938 0.032 RESID 31 (L): CA 56.494 56.494 58.034 -1.540 RESID 31 (L): CB 41.107 41.107 41.497 -0.390 RESID 31 (L): H 7.932 7.932 7.922 0.010 RESID 32 (K): HA 3.905 3.905 3.877 0.028 RESID 32 (K): CA 58.880 58.880 59.408 -0.528 RESID 32 (K): CB 31.519 31.519 31.700 -0.181 RESID 32 (K): H 7.747 7.747 7.807 -0.060 RESID 33 (F): HA 4.389 4.389 4.127 0.262 RESID 33 (F): CA 59.657 59.657 61.461 -1.804 RESID 33 (F): CB 38.310 38.310 38.570 -0.260 RESID 33 (F): H 7.981 7.981 8.677 -0.696 RESID 34 (G): CA 46.646 46.646 47.106 -0.460 RESID 34 (G): H 8.838 8.838 8.505 0.333 RESID 35 (K): HA 3.861 3.861 3.863 -0.002 RESID 35 (K): CA 59.239 59.239 59.880 -0.641 RESID 35 (K): CB 30.845 30.845 32.517 -1.672 RESID 35 (K): H 8.331 8.331 8.520 -0.189 RESID 36 (Q): HA 3.986 3.986 4.068 -0.082 RESID 36 (Q): CA 57.558 57.558 58.617 -1.059 RESID 36 (Q): CB 27.359 27.359 28.225 -0.866 RESID 36 (Q): H 7.578 7.578 8.018 -0.440 RESID 37 (L): HA 3.892 3.892 4.062 -0.170 RESID 37 (L): CA 57.057 57.057 57.805 -0.748 RESID 37 (L): CB 40.606 40.606 41.248 -0.642 RESID 37 (L): H 7.993 7.993 8.160 -0.167 RESID 38 (A): HA 3.948 3.948 4.035 -0.087 RESID 38 (A): CA 53.266 53.266 55.103 -1.837 RESID 38 (A): CB 17.604 17.604 18.528 -0.924 RESID 38 (A): H 7.994 7.994 8.252 -0.258 RESID 39 (K): HA 4.044 4.044 4.026 0.018 RESID 39 (K): CA 57.467 57.467 58.509 -1.042 RESID 39 (K): CB 32.274 32.274 32.011 0.263 RESID 39 (K): H 7.355 7.355 8.235 -0.880 RESID 40 (N): HA 4.746 4.746 4.480 0.266 RESID 40 (N): CB 39.205 39.205 39.246 -0.041 RESID 40 (N): H 7.816 7.816 7.676 0.140 N HA C CA CB H RESID 3 (K): ----- 0.056 ----- -1.352 -0.563 -0.767 RESID 4 (W): ----- -0.161 ----- -0.727 -0.312 0.037 RESID 5 (G): ----- ----- ----- -0.138 ----- 0.292 RESID 6 (K): ----- 0.185 ----- -2.144 -1.079 -0.003 RESID 7 (L): ----- 0.100 ----- -0.553 -1.380 0.202 RESID 8 (F): ----- 0.298 ----- -2.731 -0.918 -0.489 RESID 9 (S): ----- -0.042 ----- -0.870 -1.536 -0.277 RESID 10 (T): ----- 0.023 ----- -0.115 -0.930 -0.210 RESID 11 (A): ----- -0.032 ----- -0.304 -0.802 0.288 RESID 12 (K): ----- -0.031 ----- -0.198 -0.960 0.056 RESID 13 (K): ----- -0.017 ----- -0.475 -0.576 -0.568 RESID 14 (L): ----- 0.137 ----- -1.131 -1.033 0.112 RESID 15 (Y): ----- 0.201 ----- -1.606 -0.473 -0.039 RESID 16 (K): ----- -0.242 ----- -0.001 -0.469 -0.390 RESID 17 (K): ----- 0.114 ----- -1.790 -1.191 -0.516 RESID 18 (G): ----- ----- ----- -0.557 ----- 0.300 RESID 19 (K): ----- -0.050 ----- -0.864 -1.373 0.334 RESID 20 (K): ----- 0.008 ----- -0.893 0.406 -0.575 RESID 21 (L): ----- -0.233 ----- -0.356 0.373 0.678 RESID 22 (S): ----- -0.614 ----- -1.866 -0.765 -0.453 RESID 23 (K): ----- 0.122 ----- -1.968 -0.555 -0.175 RESID 24 (N): ----- -0.035 ----- ----- 0.024 -0.007 RESID 25 (K): ----- 0.049 ----- -2.133 -1.213 0.508 RESID 26 (N): ----- 0.269 ----- ----- -0.104 0.150 RESID 27 (F): ----- -0.110 ----- -0.817 -0.770 0.481 RESID 28 (K): ----- 0.732 ----- 0.361 0.211 0.898 RESID 29 (K): ----- 0.069 ----- -0.284 -0.829 -0.435 RESID 30 (A): ----- -0.060 ----- -0.907 -0.755 0.099 RESID 31 (L): ----- 0.032 ----- -1.540 -0.390 0.010 RESID 32 (K): ----- 0.028 ----- -0.528 -0.181 -0.060 RESID 33 (F): ----- 0.262 ----- -1.804 -0.260 -0.696 RESID 34 (G): ----- ----- ----- -0.460 ----- 0.333 RESID 35 (K): ----- -0.002 ----- -0.641 -1.672 -0.189 RESID 36 (Q): ----- -0.082 ----- -1.059 -0.866 -0.440 RESID 37 (L): ----- -0.170 ----- -0.748 -0.642 -0.167 RESID 38 (A): ----- -0.087 ----- -1.837 -0.924 -0.258 RESID 39 (K): ----- 0.018 ----- -1.042 0.263 -0.880 RESID 40 (N): ----- 0.266 ----- ----- -0.041 0.140 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 42 Average Difference: -0.044 +/- 0.210 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: 1.196 ppm Count: 36 Average Difference: 0.932 +/- 0.761 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 36 Average Difference: 0.672 +/- 0.570 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 39 Average Difference: 0.044 +/- 0.436 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.571 -0.218 RESID 2 (F): CA 57.364 57.364 57.084 0.280 RESID 2 (F): CB 38.971 38.971 41.101 -2.130 RESID 2 (F): H 9.104 9.104 8.442 0.662 RESID 3 (K): HA 4.325 4.325 4.477 -0.152 RESID 3 (K): CA 54.103 54.103 55.086 -0.983 RESID 3 (K): CB 30.844 30.844 30.614 0.230 RESID 3 (K): H 7.826 7.826 7.884 -0.058 RESID 4 (W): HA 4.201 4.201 4.596 -0.395 RESID 4 (W): CA 58.893 58.893 59.990 -1.097 RESID 4 (W): CB 28.804 28.804 29.843 -1.039 RESID 4 (W): H 7.838 7.838 7.961 -0.123 RESID 5 (G): CA 46.488 46.488 46.818 -0.330 RESID 5 (G): H 8.877 8.877 8.863 0.014 RESID 6 (K): HA 4.300 4.300 4.143 0.157 RESID 6 (K): CA 57.358 57.358 59.441 -2.083 RESID 6 (K): CB 31.401 31.401 32.451 -1.050 RESID 6 (K): H 7.740 7.740 7.578 0.162 RESID 7 (L): HA 4.154 4.154 4.072 0.082 RESID 7 (L): CA 57.363 57.363 57.788 -0.425 RESID 7 (L): CB 40.803 40.803 42.037 -1.234 RESID 7 (L): H 7.839 7.839 7.729 0.110 RESID 8 (F): HA 4.357 4.357 4.162 0.195 RESID 8 (F): CA 59.586 59.586 62.485 -2.899 RESID 8 (F): CB 37.549 37.549 38.674 -1.125 RESID 8 (F): H 8.404 8.404 8.970 -0.566 RESID 9 (S): HA 4.083 4.083 4.171 -0.088 RESID 9 (S): CA 61.080 61.080 61.896 -0.816 RESID 9 (S): CB 61.641 61.641 63.143 -1.502 RESID 9 (S): H 8.415 8.415 8.480 -0.065 RESID 10 (T): HA 3.917 3.917 3.863 0.054 RESID 10 (T): CA 66.484 66.484 67.364 -0.880 RESID 10 (T): CB 67.412 67.412 68.623 -1.211 RESID 10 (T): H 8.018 8.018 8.183 -0.165 RESID 11 (A): HA 3.934 3.934 3.982 -0.048 RESID 11 (A): CA 55.007 55.007 55.309 -0.302 RESID 11 (A): CB 17.260 17.260 17.991 -0.731 RESID 11 (A): H 8.542 8.542 8.121 0.421 RESID 12 (K): HA 3.881 3.881 3.982 -0.101 RESID 12 (K): CA 59.642 59.642 59.672 -0.030 RESID 12 (K): CB 31.467 31.467 32.512 -1.045 RESID 12 (K): H 8.133 8.133 8.056 0.077 RESID 13 (K): HA 4.031 4.031 4.049 -0.018 RESID 13 (K): CA 58.983 58.983 59.318 -0.335 RESID 13 (K): CB 31.582 31.582 32.125 -0.543 RESID 13 (K): H 7.631 7.631 8.084 -0.453 RESID 14 (L): HA 4.017 4.017 3.879 0.138 RESID 14 (L): CA 56.984 56.984 58.138 -1.154 RESID 14 (L): CB 40.832 40.832 41.845 -1.013 RESID 14 (L): H 8.232 8.232 8.104 0.128 RESID 15 (Y): HA 4.070 4.070 3.864 0.206 RESID 15 (Y): CA 60.638 60.638 62.184 -1.546 RESID 15 (Y): CB 37.784 37.784 38.146 -0.362 RESID 15 (Y): H 8.489 8.489 8.472 0.017 RESID 16 (K): HA 3.693 3.693 3.637 0.056 RESID 16 (K): CA 58.894 58.894 60.143 -1.249 RESID 16 (K): CB 31.410 31.410 32.348 -0.938 RESID 16 (K): H 7.959 7.959 8.242 -0.283 RESID 17 (K): HA 4.075 4.075 3.901 0.174 RESID 17 (K): CA 57.774 57.774 59.721 -1.947 RESID 17 (K): CB 31.147 31.147 32.108 -0.961 RESID 17 (K): H 7.862 7.862 8.329 -0.467 RESID 18 (G): CA 46.154 46.154 46.913 -0.759 RESID 18 (G): H 8.651 8.651 8.295 0.356 RESID 19 (K): HA 3.785 3.785 3.780 0.005 RESID 19 (K): CA 58.338 58.338 59.158 -0.820 RESID 19 (K): CB 30.830 30.830 32.123 -1.293 RESID 19 (K): H 8.271 8.271 7.824 0.447 RESID 20 (K): HA 4.050 4.050 3.994 0.056 RESID 20 (K): CA 57.838 57.838 58.953 -1.115 RESID 20 (K): CB 32.276 32.276 32.197 0.079 RESID 20 (K): H 7.559 7.559 7.949 -0.390 RESID 21 (L): HA 4.086 4.086 4.101 -0.015 RESID 21 (L): CA 55.837 55.837 57.016 -1.179 RESID 21 (L): CB 41.056 41.056 41.981 -0.925 RESID 21 (L): H 7.925 7.925 7.832 0.093 RESID 22 (S): HA 3.621 3.621 4.182 -0.561 RESID 22 (S): CA 59.577 59.577 60.054 -0.477 RESID 22 (S): CB 62.318 62.318 63.629 -1.310 RESID 22 (S): H 7.693 7.693 7.731 -0.038 RESID 23 (K): HA 4.264 4.264 4.088 0.176 RESID 23 (K): CA 55.364 55.364 57.095 -1.731 RESID 23 (K): CB 31.593 31.593 32.373 -0.780 RESID 23 (K): H 7.301 7.301 7.452 -0.151 RESID 24 (N): HA 4.616 4.616 4.570 0.046 RESID 24 (N): CB 39.031 39.031 38.194 0.837 RESID 24 (N): H 8.064 8.064 7.673 0.391 RESID 25 (K): HA 4.124 4.124 4.250 -0.126 RESID 25 (K): CA 57.639 57.639 58.669 -1.030 RESID 25 (K): CB 31.461 31.461 32.841 -1.380 RESID 25 (K): H 8.776 8.776 8.105 0.671 RESID 26 (N): HA 4.729 4.729 4.497 0.232 RESID 26 (N): CB 37.573 37.573 38.367 -0.794 RESID 26 (N): H 8.638 8.638 8.342 0.296 RESID 27 (F): HA 4.218 4.218 4.150 0.068 RESID 27 (F): CA 60.324 60.324 61.313 -0.989 RESID 27 (F): CB 38.388 38.388 38.684 -0.296 RESID 27 (F): H 8.384 8.384 8.080 0.304 RESID 28 (K): HA 3.827 3.827 3.152 0.675 RESID 28 (K): CA 59.201 59.201 59.665 -0.464 RESID 28 (K): CB 31.714 31.714 32.019 -0.305 RESID 28 (K): H 8.193 8.193 7.593 0.600 RESID 29 (K): HA 3.993 3.993 4.008 -0.015 RESID 29 (K): CA 58.571 58.571 58.838 -0.267 RESID 29 (K): CB 31.191 31.191 32.023 -0.831 RESID 29 (K): H 7.824 7.824 7.756 0.068 RESID 30 (A): HA 4.074 4.074 4.098 -0.024 RESID 30 (A): CA 54.300 54.300 55.225 -0.925 RESID 30 (A): CB 17.348 17.348 18.497 -1.149 RESID 30 (A): H 7.860 7.860 8.606 -0.746 RESID 31 (L): HA 3.970 3.970 4.030 -0.060 RESID 31 (L): CA 56.494 56.494 57.850 -1.356 RESID 31 (L): CB 41.107 41.107 41.654 -0.547 RESID 31 (L): H 7.932 7.932 7.889 0.043 RESID 32 (K): HA 3.905 3.905 3.841 0.064 RESID 32 (K): CA 58.880 58.880 59.994 -1.114 RESID 32 (K): CB 31.519 31.519 32.090 -0.572 RESID 32 (K): H 7.747 7.747 7.822 -0.075 RESID 33 (F): HA 4.389 4.389 4.176 0.213 RESID 33 (F): CA 59.657 59.657 60.938 -1.281 RESID 33 (F): CB 38.310 38.310 38.497 -0.187 RESID 33 (F): H 7.981 7.981 8.602 -0.621 RESID 34 (G): CA 46.646 46.646 47.109 -0.463 RESID 34 (G): H 8.838 8.838 8.254 0.584 RESID 35 (K): HA 3.861 3.861 3.914 -0.053 RESID 35 (K): CA 59.239 59.239 59.868 -0.629 RESID 35 (K): CB 30.845 30.845 32.304 -1.459 RESID 35 (K): H 8.331 8.331 8.276 0.055 RESID 36 (Q): HA 3.986 3.986 3.983 0.003 RESID 36 (Q): CA 57.558 57.558 58.870 -1.312 RESID 36 (Q): CB 27.359 27.359 28.714 -1.355 RESID 36 (Q): H 7.578 7.578 7.890 -0.312 RESID 37 (L): HA 3.892 3.892 3.920 -0.028 RESID 37 (L): CA 57.057 57.057 57.313 -0.256 RESID 37 (L): CB 40.606 40.606 40.794 -0.188 RESID 37 (L): H 7.993 7.993 7.925 0.068 RESID 38 (A): HA 3.948 3.948 3.932 0.016 RESID 38 (A): CA 53.266 53.266 54.911 -1.645 RESID 38 (A): CB 17.604 17.604 18.146 -0.542 RESID 38 (A): H 7.994 7.994 8.159 -0.165 RESID 39 (K): HA 4.044 4.044 3.997 0.047 RESID 39 (K): CA 57.467 57.467 58.753 -1.286 RESID 39 (K): CB 32.274 32.274 32.373 -0.100 RESID 39 (K): H 7.355 7.355 8.407 -1.052 RESID 40 (N): HA 4.746 4.746 4.503 0.243 RESID 40 (N): CB 39.205 39.205 39.296 -0.091 RESID 40 (N): H 7.816 7.816 7.525 0.291 N HA C CA CB H RESID 3 (K): ----- -0.152 ----- -0.983 0.230 -0.058 RESID 4 (W): ----- -0.395 ----- -1.097 -1.039 -0.123 RESID 5 (G): ----- ----- ----- -0.330 ----- 0.014 RESID 6 (K): ----- 0.157 ----- -2.083 -1.050 0.162 RESID 7 (L): ----- 0.082 ----- -0.425 -1.234 0.110 RESID 8 (F): ----- 0.195 ----- -2.899 -1.125 -0.566 RESID 9 (S): ----- -0.088 ----- -0.816 -1.502 -0.065 RESID 10 (T): ----- 0.054 ----- -0.880 -1.211 -0.165 RESID 11 (A): ----- -0.048 ----- -0.302 -0.731 0.421 RESID 12 (K): ----- -0.101 ----- -0.030 -1.045 0.077 RESID 13 (K): ----- -0.018 ----- -0.335 -0.543 -0.453 RESID 14 (L): ----- 0.138 ----- -1.154 -1.013 0.128 RESID 15 (Y): ----- 0.206 ----- -1.546 -0.362 0.017 RESID 16 (K): ----- 0.056 ----- -1.249 -0.938 -0.283 RESID 17 (K): ----- 0.174 ----- -1.947 -0.961 -0.467 RESID 18 (G): ----- ----- ----- -0.759 ----- 0.356 RESID 19 (K): ----- 0.005 ----- -0.820 -1.293 0.447 RESID 20 (K): ----- 0.056 ----- -1.115 0.079 -0.390 RESID 21 (L): ----- -0.015 ----- -1.179 -0.925 0.093 RESID 22 (S): ----- -0.561 ----- -0.477 -1.310 -0.038 RESID 23 (K): ----- 0.176 ----- -1.731 -0.780 -0.151 RESID 24 (N): ----- 0.046 ----- ----- 0.837 0.391 RESID 25 (K): ----- -0.126 ----- -1.030 -1.380 0.671 RESID 26 (N): ----- 0.232 ----- ----- -0.794 0.296 RESID 27 (F): ----- 0.068 ----- -0.989 -0.296 0.304 RESID 28 (K): ----- 0.675 ----- -0.464 -0.305 0.600 RESID 29 (K): ----- -0.015 ----- -0.267 -0.831 0.068 RESID 30 (A): ----- -0.024 ----- -0.925 -1.149 -0.746 RESID 31 (L): ----- -0.060 ----- -1.356 -0.547 0.043 RESID 32 (K): ----- 0.064 ----- -1.114 -0.572 -0.075 RESID 33 (F): ----- 0.213 ----- -1.281 -0.187 -0.621 RESID 34 (G): ----- ----- ----- -0.463 ----- 0.584 RESID 35 (K): ----- -0.053 ----- -0.629 -1.459 0.055 RESID 36 (Q): ----- 0.003 ----- -1.312 -1.355 -0.312 RESID 37 (L): ----- -0.028 ----- -0.256 -0.188 0.068 RESID 38 (A): ----- 0.016 ----- -1.645 -0.542 -0.165 RESID 39 (K): ----- 0.047 ----- -1.286 -0.100 -1.052 RESID 40 (N): ----- 0.243 ----- ----- -0.091 0.291 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 42 Average Difference: -0.055 +/- 0.202 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: 1.152 ppm Count: 36 Average Difference: 0.969 +/- 0.631 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 36 Average Difference: 0.773 +/- 0.583 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 39 Average Difference: -0.003 +/- 0.391 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.515 -0.162 RESID 2 (F): CA 57.364 57.364 57.021 0.343 RESID 2 (F): CB 38.971 38.971 41.272 -2.301 RESID 2 (F): H 9.104 9.104 8.390 0.714 RESID 3 (K): HA 4.325 4.325 4.277 0.048 RESID 3 (K): CA 54.103 54.103 55.396 -1.293 RESID 3 (K): CB 30.844 30.844 31.309 -0.465 RESID 3 (K): H 7.826 7.826 8.130 -0.304 RESID 4 (W): HA 4.201 4.201 4.493 -0.292 RESID 4 (W): CA 58.893 58.893 59.146 -0.253 RESID 4 (W): CB 28.804 28.804 29.285 -0.481 RESID 4 (W): H 7.838 7.838 8.619 -0.781 RESID 5 (G): CA 46.488 46.488 46.987 -0.499 RESID 5 (G): H 8.877 8.877 8.712 0.165 RESID 6 (K): HA 4.300 4.300 4.100 0.200 RESID 6 (K): CA 57.358 57.358 59.672 -2.314 RESID 6 (K): CB 31.401 31.401 32.421 -1.020 RESID 6 (K): H 7.740 7.740 7.575 0.165 RESID 7 (L): HA 4.154 4.154 4.095 0.059 RESID 7 (L): CA 57.363 57.363 57.892 -0.529 RESID 7 (L): CB 40.803 40.803 42.260 -1.457 RESID 7 (L): H 7.839 7.839 7.976 -0.137 RESID 8 (F): HA 4.357 4.357 4.099 0.258 RESID 8 (F): CA 59.586 59.586 62.420 -2.834 RESID 8 (F): CB 37.549 37.549 38.683 -1.134 RESID 8 (F): H 8.404 8.404 8.842 -0.438 RESID 9 (S): HA 4.083 4.083 4.151 -0.068 RESID 9 (S): CA 61.080 61.080 62.157 -1.077 RESID 9 (S): CB 61.641 61.641 63.154 -1.513 RESID 9 (S): H 8.415 8.415 8.544 -0.129 RESID 10 (T): HA 3.917 3.917 3.887 0.030 RESID 10 (T): CA 66.484 66.484 66.649 -0.165 RESID 10 (T): CB 67.412 67.412 68.735 -1.323 RESID 10 (T): H 8.018 8.018 8.188 -0.170 RESID 11 (A): HA 3.934 3.934 3.990 -0.056 RESID 11 (A): CA 55.007 55.007 55.221 -0.214 RESID 11 (A): CB 17.260 17.260 18.109 -0.849 RESID 11 (A): H 8.542 8.542 8.154 0.388 RESID 12 (K): HA 3.881 3.881 3.906 -0.025 RESID 12 (K): CA 59.642 59.642 59.754 -0.112 RESID 12 (K): CB 31.467 31.467 32.438 -0.971 RESID 12 (K): H 8.133 8.133 8.005 0.128 RESID 13 (K): HA 4.031 4.031 4.044 -0.013 RESID 13 (K): CA 58.983 58.983 59.396 -0.413 RESID 13 (K): CB 31.582 31.582 32.099 -0.517 RESID 13 (K): H 7.631 7.631 7.951 -0.320 RESID 14 (L): HA 4.017 4.017 3.913 0.104 RESID 14 (L): CA 56.984 56.984 58.047 -1.063 RESID 14 (L): CB 40.832 40.832 41.891 -1.058 RESID 14 (L): H 8.232 8.232 8.096 0.136 RESID 15 (Y): HA 4.070 4.070 3.894 0.176 RESID 15 (Y): CA 60.638 60.638 62.294 -1.656 RESID 15 (Y): CB 37.784 37.784 38.291 -0.507 RESID 15 (Y): H 8.489 8.489 8.645 -0.156 RESID 16 (K): HA 3.693 3.693 3.854 -0.161 RESID 16 (K): CA 58.894 58.894 58.812 0.082 RESID 16 (K): CB 31.410 31.410 31.967 -0.557 RESID 16 (K): H 7.959 7.959 8.223 -0.264 RESID 17 (K): HA 4.075 4.075 3.930 0.145 RESID 17 (K): CA 57.774 57.774 59.724 -1.950 RESID 17 (K): CB 31.147 31.147 32.309 -1.163 RESID 17 (K): H 7.862 7.862 8.501 -0.639 RESID 18 (G): CA 46.154 46.154 46.982 -0.828 RESID 18 (G): H 8.651 8.651 8.367 0.284 RESID 19 (K): HA 3.785 3.785 3.823 -0.038 RESID 19 (K): CA 58.338 58.338 59.212 -0.874 RESID 19 (K): CB 30.830 30.830 32.186 -1.356 RESID 19 (K): H 8.271 8.271 7.803 0.468 RESID 20 (K): HA 4.050 4.050 3.989 0.061 RESID 20 (K): CA 57.838 57.838 59.041 -1.203 RESID 20 (K): CB 32.276 32.276 32.220 0.056 RESID 20 (K): H 7.559 7.559 7.883 -0.324 RESID 21 (L): HA 4.086 4.086 4.161 -0.075 RESID 21 (L): CA 55.837 55.837 57.303 -1.466 RESID 21 (L): CB 41.056 41.056 41.789 -0.733 RESID 21 (L): H 7.925 7.925 8.076 -0.151 RESID 22 (S): HA 3.621 3.621 4.339 -0.718 RESID 22 (S): CA 59.577 59.577 60.847 -1.270 RESID 22 (S): CB 62.318 62.318 63.385 -1.067 RESID 22 (S): H 7.693 7.693 7.751 -0.058 RESID 23 (K): HA 4.264 4.264 4.210 0.054 RESID 23 (K): CA 55.364 55.364 56.473 -1.109 RESID 23 (K): CB 31.593 31.593 33.366 -1.773 RESID 23 (K): H 7.301 7.301 7.390 -0.089 RESID 24 (N): HA 4.616 4.616 4.643 -0.027 RESID 24 (N): CB 39.031 39.031 39.376 -0.345 RESID 24 (N): H 8.064 8.064 7.839 0.225 RESID 25 (K): HA 4.124 4.124 4.186 -0.062 RESID 25 (K): CA 57.639 57.639 59.640 -2.001 RESID 25 (K): CB 31.461 31.461 32.357 -0.896 RESID 25 (K): H 8.776 8.776 8.653 0.123 RESID 26 (N): HA 4.729 4.729 4.434 0.295 RESID 26 (N): CB 37.573 37.573 37.763 -0.190 RESID 26 (N): H 8.638 8.638 8.736 -0.098 RESID 27 (F): HA 4.218 4.218 4.179 0.039 RESID 27 (F): CA 60.324 60.324 60.782 -0.458 RESID 27 (F): CB 38.388 38.388 38.529 -0.141 RESID 27 (F): H 8.384 8.384 7.792 0.592 RESID 28 (K): HA 3.827 3.827 3.119 0.708 RESID 28 (K): CA 59.201 59.201 59.591 -0.390 RESID 28 (K): CB 31.714 31.714 32.001 -0.287 RESID 28 (K): H 8.193 8.193 8.021 0.172 RESID 29 (K): HA 3.993 3.993 4.012 -0.019 RESID 29 (K): CA 58.571 58.571 58.826 -0.255 RESID 29 (K): CB 31.191 31.191 32.006 -0.815 RESID 29 (K): H 7.824 7.824 7.617 0.207 RESID 30 (A): HA 4.074 4.074 4.180 -0.106 RESID 30 (A): CA 54.300 54.300 55.034 -0.734 RESID 30 (A): CB 17.348 17.348 18.278 -0.930 RESID 30 (A): H 7.860 7.860 8.517 -0.657 RESID 31 (L): HA 3.970 3.970 4.026 -0.056 RESID 31 (L): CA 56.494 56.494 57.859 -1.365 RESID 31 (L): CB 41.107 41.107 41.767 -0.661 RESID 31 (L): H 7.932 7.932 7.832 0.100 RESID 32 (K): HA 3.905 3.905 3.843 0.062 RESID 32 (K): CA 58.880 58.880 60.048 -1.168 RESID 32 (K): CB 31.519 31.519 32.146 -0.627 RESID 32 (K): H 7.747 7.747 7.870 -0.123 RESID 33 (F): HA 4.389 4.389 4.154 0.235 RESID 33 (F): CA 59.657 59.657 60.904 -1.247 RESID 33 (F): CB 38.310 38.310 38.544 -0.234 RESID 33 (F): H 7.981 7.981 8.461 -0.480 RESID 34 (G): CA 46.646 46.646 47.034 -0.388 RESID 34 (G): H 8.838 8.838 8.210 0.628 RESID 35 (K): HA 3.861 3.861 3.853 0.008 RESID 35 (K): CA 59.239 59.239 59.895 -0.656 RESID 35 (K): CB 30.845 30.845 32.334 -1.489 RESID 35 (K): H 8.331 8.331 8.388 -0.057 RESID 36 (Q): HA 3.986 3.986 3.993 -0.007 RESID 36 (Q): CA 57.558 57.558 58.734 -1.176 RESID 36 (Q): CB 27.359 27.359 28.602 -1.243 RESID 36 (Q): H 7.578 7.578 7.883 -0.305 RESID 37 (L): HA 3.892 3.892 3.917 -0.025 RESID 37 (L): CA 57.057 57.057 57.310 -0.253 RESID 37 (L): CB 40.606 40.606 40.813 -0.207 RESID 37 (L): H 7.993 7.993 7.909 0.084 RESID 38 (A): HA 3.948 3.948 3.965 -0.017 RESID 38 (A): CA 53.266 53.266 54.878 -1.612 RESID 38 (A): CB 17.604 17.604 18.301 -0.697 RESID 38 (A): H 7.994 7.994 8.170 -0.176 RESID 39 (K): HA 4.044 4.044 3.993 0.052 RESID 39 (K): CA 57.467 57.467 58.590 -1.123 RESID 39 (K): CB 32.274 32.274 32.155 0.119 RESID 39 (K): H 7.355 7.355 8.170 -0.815 RESID 40 (N): HA 4.746 4.746 4.508 0.238 RESID 40 (N): CB 39.205 39.205 39.309 -0.104 RESID 40 (N): H 7.816 7.816 7.557 0.259 N HA C CA CB H RESID 3 (K): ----- 0.048 ----- -1.293 -0.465 -0.304 RESID 4 (W): ----- -0.292 ----- -0.253 -0.481 -0.781 RESID 5 (G): ----- ----- ----- -0.499 ----- 0.165 RESID 6 (K): ----- 0.200 ----- -2.314 -1.020 0.165 RESID 7 (L): ----- 0.059 ----- -0.529 -1.457 -0.137 RESID 8 (F): ----- 0.258 ----- -2.834 -1.134 -0.438 RESID 9 (S): ----- -0.068 ----- -1.077 -1.513 -0.129 RESID 10 (T): ----- 0.030 ----- -0.165 -1.323 -0.170 RESID 11 (A): ----- -0.056 ----- -0.214 -0.849 0.388 RESID 12 (K): ----- -0.025 ----- -0.112 -0.971 0.128 RESID 13 (K): ----- -0.013 ----- -0.413 -0.517 -0.320 RESID 14 (L): ----- 0.104 ----- -1.063 -1.058 0.136 RESID 15 (Y): ----- 0.176 ----- -1.656 -0.507 -0.156 RESID 16 (K): ----- -0.161 ----- 0.082 -0.557 -0.264 RESID 17 (K): ----- 0.145 ----- -1.950 -1.163 -0.639 RESID 18 (G): ----- ----- ----- -0.828 ----- 0.284 RESID 19 (K): ----- -0.038 ----- -0.874 -1.356 0.468 RESID 20 (K): ----- 0.061 ----- -1.203 0.056 -0.324 RESID 21 (L): ----- -0.075 ----- -1.466 -0.733 -0.151 RESID 22 (S): ----- -0.718 ----- -1.270 -1.067 -0.058 RESID 23 (K): ----- 0.054 ----- -1.109 -1.773 -0.089 RESID 24 (N): ----- -0.027 ----- ----- -0.345 0.225 RESID 25 (K): ----- -0.062 ----- -2.001 -0.896 0.123 RESID 26 (N): ----- 0.295 ----- ----- -0.190 -0.098 RESID 27 (F): ----- 0.039 ----- -0.458 -0.141 0.592 RESID 28 (K): ----- 0.708 ----- -0.390 -0.287 0.172 RESID 29 (K): ----- -0.019 ----- -0.255 -0.815 0.207 RESID 30 (A): ----- -0.106 ----- -0.734 -0.930 -0.657 RESID 31 (L): ----- -0.056 ----- -1.365 -0.661 0.100 RESID 32 (K): ----- 0.062 ----- -1.168 -0.627 -0.123 RESID 33 (F): ----- 0.235 ----- -1.247 -0.234 -0.480 RESID 34 (G): ----- ----- ----- -0.388 ----- 0.628 RESID 35 (K): ----- 0.008 ----- -0.656 -1.489 -0.057 RESID 36 (Q): ----- -0.007 ----- -1.176 -1.243 -0.305 RESID 37 (L): ----- -0.025 ----- -0.253 -0.207 0.084 RESID 38 (A): ----- -0.017 ----- -1.612 -0.697 -0.176 RESID 39 (K): ----- 0.052 ----- -1.123 0.119 -0.815 RESID 40 (N): ----- 0.238 ----- ----- -0.104 0.259 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 42 Average Difference: -0.043 +/- 0.206 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: 1.159 ppm Count: 36 Average Difference: 0.931 +/- 0.701 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 36 Average Difference: 0.804 +/- 0.545 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 39 Average Difference: 0.047 +/- 0.367 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.448 -0.095 RESID 2 (F): CA 57.364 57.364 56.930 0.434 RESID 2 (F): CB 38.971 38.971 39.955 -0.984 RESID 2 (F): H 9.104 9.104 8.296 0.808 RESID 3 (K): HA 4.325 4.325 4.225 0.100 RESID 3 (K): CA 54.103 54.103 54.996 -0.893 RESID 3 (K): CB 30.844 30.844 30.494 0.350 RESID 3 (K): H 7.826 7.826 7.450 0.376 RESID 4 (W): HA 4.201 4.201 4.439 -0.238 RESID 4 (W): CA 58.893 58.893 59.800 -0.907 RESID 4 (W): CB 28.804 28.804 29.169 -0.365 RESID 4 (W): H 7.838 7.838 7.957 -0.119 RESID 5 (G): CA 46.488 46.488 46.708 -0.220 RESID 5 (G): H 8.877 8.877 8.527 0.350 RESID 6 (K): HA 4.300 4.300 4.100 0.200 RESID 6 (K): CA 57.358 57.358 59.614 -2.256 RESID 6 (K): CB 31.401 31.401 32.453 -1.052 RESID 6 (K): H 7.740 7.740 7.720 0.020 RESID 7 (L): HA 4.154 4.154 4.111 0.043 RESID 7 (L): CA 57.363 57.363 57.870 -0.507 RESID 7 (L): CB 40.803 40.803 42.046 -1.243 RESID 7 (L): H 7.839 7.839 7.716 0.123 RESID 8 (F): HA 4.357 4.357 4.079 0.278 RESID 8 (F): CA 59.586 59.586 62.004 -2.418 RESID 8 (F): CB 37.549 37.549 38.495 -0.945 RESID 8 (F): H 8.404 8.404 8.848 -0.444 RESID 9 (S): HA 4.083 4.083 4.126 -0.043 RESID 9 (S): CA 61.080 61.080 61.860 -0.780 RESID 9 (S): CB 61.641 61.641 63.119 -1.478 RESID 9 (S): H 8.415 8.415 8.786 -0.371 RESID 10 (T): HA 3.917 3.917 3.878 0.039 RESID 10 (T): CA 66.484 66.484 66.191 0.293 RESID 10 (T): CB 67.412 67.412 68.298 -0.886 RESID 10 (T): H 8.018 8.018 8.108 -0.090 RESID 11 (A): HA 3.934 3.934 3.984 -0.050 RESID 11 (A): CA 55.007 55.007 55.300 -0.293 RESID 11 (A): CB 17.260 17.260 18.088 -0.828 RESID 11 (A): H 8.542 8.542 8.379 0.163 RESID 12 (K): HA 3.881 3.881 3.884 -0.003 RESID 12 (K): CA 59.642 59.642 59.805 -0.163 RESID 12 (K): CB 31.467 31.467 32.435 -0.968 RESID 12 (K): H 8.133 8.133 8.055 0.078 RESID 13 (K): HA 4.031 4.031 4.048 -0.017 RESID 13 (K): CA 58.983 58.983 59.569 -0.586 RESID 13 (K): CB 31.582 31.582 32.253 -0.671 RESID 13 (K): H 7.631 7.631 7.949 -0.318 RESID 14 (L): HA 4.017 4.017 3.910 0.107 RESID 14 (L): CA 56.984 56.984 58.032 -1.048 RESID 14 (L): CB 40.832 40.832 41.895 -1.063 RESID 14 (L): H 8.232 8.232 8.099 0.133 RESID 15 (Y): HA 4.070 4.070 3.884 0.186 RESID 15 (Y): CA 60.638 60.638 62.289 -1.651 RESID 15 (Y): CB 37.784 37.784 38.252 -0.468 RESID 15 (Y): H 8.489 8.489 8.628 -0.139 RESID 16 (K): HA 3.693 3.693 3.896 -0.203 RESID 16 (K): CA 58.894 58.894 58.899 -0.005 RESID 16 (K): CB 31.410 31.410 31.863 -0.454 RESID 16 (K): H 7.959 7.959 8.285 -0.326 RESID 17 (K): HA 4.075 4.075 4.011 0.064 RESID 17 (K): CA 57.774 57.774 59.678 -1.904 RESID 17 (K): CB 31.147 31.147 32.419 -1.272 RESID 17 (K): H 7.862 7.862 8.208 -0.346 RESID 18 (G): CA 46.154 46.154 47.131 -0.977 RESID 18 (G): H 8.651 8.651 8.554 0.097 RESID 19 (K): HA 3.785 3.785 3.835 -0.050 RESID 19 (K): CA 58.338 58.338 59.090 -0.752 RESID 19 (K): CB 30.830 30.830 32.114 -1.284 RESID 19 (K): H 8.271 8.271 7.829 0.442 RESID 20 (K): HA 4.050 4.050 4.044 0.006 RESID 20 (K): CA 57.838 57.838 58.946 -1.108 RESID 20 (K): CB 32.276 32.276 32.078 0.198 RESID 20 (K): H 7.559 7.559 8.085 -0.526 RESID 21 (L): HA 4.086 4.086 4.235 -0.149 RESID 21 (L): CA 55.837 55.837 56.782 -0.945 RESID 21 (L): CB 41.056 41.056 42.084 -1.028 RESID 21 (L): H 7.925 7.925 8.465 -0.540 RESID 22 (S): HA 3.621 3.621 4.285 -0.664 RESID 22 (S): CA 59.577 59.577 60.354 -0.777 RESID 22 (S): CB 62.318 62.318 63.038 -0.720 RESID 22 (S): H 7.693 7.693 7.960 -0.267 RESID 23 (K): HA 4.264 4.264 4.115 0.149 RESID 23 (K): CA 55.364 55.364 57.520 -2.156 RESID 23 (K): CB 31.593 31.593 32.264 -0.671 RESID 23 (K): H 7.301 7.301 7.533 -0.232 RESID 24 (N): HA 4.616 4.616 4.768 -0.152 RESID 24 (N): CB 39.031 39.031 39.055 -0.024 RESID 24 (N): H 8.064 8.064 7.709 0.355 RESID 25 (K): HA 4.124 4.124 4.322 -0.198 RESID 25 (K): CA 57.639 57.639 57.401 0.238 RESID 25 (K): CB 31.461 31.461 32.499 -1.038 RESID 25 (K): H 8.776 8.776 8.760 0.016 RESID 26 (N): HA 4.729 4.729 4.600 0.129 RESID 26 (N): CB 37.573 37.573 37.700 -0.127 RESID 26 (N): H 8.638 8.638 8.502 0.136 RESID 27 (F): HA 4.218 4.218 4.076 0.142 RESID 27 (F): CA 60.324 60.324 62.266 -1.942 RESID 27 (F): CB 38.388 38.388 39.002 -0.614 RESID 27 (F): H 8.384 8.384 7.704 0.680 RESID 28 (K): HA 3.827 3.827 3.997 -0.170 RESID 28 (K): CA 59.201 59.201 60.208 -1.007 RESID 28 (K): CB 31.714 31.714 32.097 -0.383 RESID 28 (K): H 8.193 8.193 7.745 0.448 RESID 29 (K): HA 3.993 3.993 4.113 -0.120 RESID 29 (K): CA 58.571 58.571 59.296 -0.725 RESID 29 (K): CB 31.191 31.191 32.276 -1.085 RESID 29 (K): H 7.824 7.824 7.682 0.142 RESID 30 (A): HA 4.074 4.074 4.147 -0.073 RESID 30 (A): CA 54.300 54.300 55.085 -0.785 RESID 30 (A): CB 17.348 17.348 18.229 -0.881 RESID 30 (A): H 7.860 7.860 8.441 -0.581 RESID 31 (L): HA 3.970 3.970 4.081 -0.111 RESID 31 (L): CA 56.494 56.494 57.950 -1.456 RESID 31 (L): CB 41.107 41.107 41.837 -0.730 RESID 31 (L): H 7.932 7.932 8.242 -0.309 RESID 32 (K): HA 3.905 3.905 3.917 -0.012 RESID 32 (K): CA 58.880 58.880 59.628 -0.748 RESID 32 (K): CB 31.519 31.519 31.977 -0.458 RESID 32 (K): H 7.747 7.747 7.987 -0.240 RESID 33 (F): HA 4.389 4.389 4.206 0.183 RESID 33 (F): CA 59.657 59.657 60.863 -1.206 RESID 33 (F): CB 38.310 38.310 38.490 -0.180 RESID 33 (F): H 7.981 7.981 8.676 -0.695 RESID 34 (G): CA 46.646 46.646 47.020 -0.374 RESID 34 (G): H 8.838 8.838 8.284 0.554 RESID 35 (K): HA 3.861 3.861 3.972 -0.111 RESID 35 (K): CA 59.239 59.239 59.478 -0.239 RESID 35 (K): CB 30.845 30.845 32.317 -1.472 RESID 35 (K): H 8.331 8.331 8.176 0.155 RESID 36 (Q): HA 3.986 3.986 4.023 -0.037 RESID 36 (Q): CA 57.558 57.558 58.857 -1.299 RESID 36 (Q): CB 27.359 27.359 28.768 -1.409 RESID 36 (Q): H 7.578 7.578 7.903 -0.325 RESID 37 (L): HA 3.892 3.892 3.903 -0.011 RESID 37 (L): CA 57.057 57.057 57.647 -0.590 RESID 37 (L): CB 40.606 40.606 41.668 -1.062 RESID 37 (L): H 7.993 7.993 7.982 0.011 RESID 38 (A): HA 3.948 3.948 3.993 -0.045 RESID 38 (A): CA 53.266 53.266 54.548 -1.282 RESID 38 (A): CB 17.604 17.604 18.275 -0.671 RESID 38 (A): H 7.994 7.994 7.867 0.127 RESID 39 (K): HA 4.044 4.044 4.047 -0.003 RESID 39 (K): CA 57.467 57.467 58.310 -0.843 RESID 39 (K): CB 32.274 32.274 32.507 -0.233 RESID 39 (K): H 7.355 7.355 8.157 -0.802 RESID 40 (N): HA 4.746 4.746 4.487 0.259 RESID 40 (N): CB 39.205 39.205 39.201 0.004 RESID 40 (N): H 7.816 7.816 7.555 0.261 N HA C CA CB H RESID 3 (K): ----- 0.100 ----- -0.893 0.350 0.376 RESID 4 (W): ----- -0.238 ----- -0.907 -0.365 -0.119 RESID 5 (G): ----- ----- ----- -0.220 ----- 0.350 RESID 6 (K): ----- 0.200 ----- -2.256 -1.052 0.020 RESID 7 (L): ----- 0.043 ----- -0.507 -1.243 0.123 RESID 8 (F): ----- 0.278 ----- -2.418 -0.945 -0.444 RESID 9 (S): ----- -0.043 ----- -0.780 -1.478 -0.371 RESID 10 (T): ----- 0.039 ----- 0.293 -0.886 -0.090 RESID 11 (A): ----- -0.050 ----- -0.293 -0.828 0.163 RESID 12 (K): ----- -0.003 ----- -0.163 -0.968 0.078 RESID 13 (K): ----- -0.017 ----- -0.586 -0.671 -0.318 RESID 14 (L): ----- 0.107 ----- -1.048 -1.063 0.133 RESID 15 (Y): ----- 0.186 ----- -1.651 -0.468 -0.139 RESID 16 (K): ----- -0.203 ----- -0.005 -0.454 -0.326 RESID 17 (K): ----- 0.064 ----- -1.904 -1.272 -0.346 RESID 18 (G): ----- ----- ----- -0.977 ----- 0.097 RESID 19 (K): ----- -0.050 ----- -0.752 -1.284 0.442 RESID 20 (K): ----- 0.006 ----- -1.108 0.198 -0.526 RESID 21 (L): ----- -0.149 ----- -0.945 -1.028 -0.540 RESID 22 (S): ----- -0.664 ----- -0.777 -0.720 -0.267 RESID 23 (K): ----- 0.149 ----- -2.156 -0.671 -0.232 RESID 24 (N): ----- -0.152 ----- ----- -0.024 0.355 RESID 25 (K): ----- -0.198 ----- 0.238 -1.038 0.016 RESID 26 (N): ----- 0.129 ----- ----- -0.127 0.136 RESID 27 (F): ----- 0.142 ----- -1.942 -0.614 0.680 RESID 28 (K): ----- -0.170 ----- -1.007 -0.383 0.448 RESID 29 (K): ----- -0.120 ----- -0.725 -1.085 0.142 RESID 30 (A): ----- -0.073 ----- -0.785 -0.881 -0.581 RESID 31 (L): ----- -0.111 ----- -1.456 -0.730 -0.309 RESID 32 (K): ----- -0.012 ----- -0.748 -0.458 -0.240 RESID 33 (F): ----- 0.183 ----- -1.206 -0.180 -0.695 RESID 34 (G): ----- ----- ----- -0.374 ----- 0.554 RESID 35 (K): ----- -0.111 ----- -0.239 -1.472 0.155 RESID 36 (Q): ----- -0.037 ----- -1.299 -1.409 -0.325 RESID 37 (L): ----- -0.011 ----- -0.590 -1.062 0.011 RESID 38 (A): ----- -0.045 ----- -1.282 -0.671 0.127 RESID 39 (K): ----- -0.003 ----- -0.843 -0.233 -0.802 RESID 40 (N): ----- 0.259 ----- ----- 0.004 0.261 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 42 Average Difference: -0.017 +/- 0.192 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: 1.121 ppm Count: 36 Average Difference: 0.886 +/- 0.697 ppm DATA CS_STAT_INFO CB RMS: 0.863 ppm Count: 36 Average Difference: 0.728 +/- 0.471 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 39 Average Difference: 0.031 +/- 0.381 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.732 -0.379 RESID 2 (F): CA 57.364 57.364 57.347 0.017 RESID 2 (F): CB 38.971 38.971 41.152 -2.181 RESID 2 (F): H 9.104 9.104 8.612 0.492 RESID 3 (K): HA 4.325 4.325 4.500 -0.175 RESID 3 (K): CA 54.103 54.103 55.514 -1.411 RESID 3 (K): CB 30.844 30.844 32.136 -1.292 RESID 3 (K): H 7.826 7.826 8.083 -0.257 RESID 4 (W): HA 4.201 4.201 4.613 -0.412 RESID 4 (W): CA 58.893 58.893 60.011 -1.118 RESID 4 (W): CB 28.804 28.804 29.793 -0.989 RESID 4 (W): H 7.838 7.838 8.740 -0.902 RESID 5 (G): CA 46.488 46.488 46.999 -0.511 RESID 5 (G): H 8.877 8.877 8.792 0.085 RESID 6 (K): HA 4.300 4.300 4.027 0.273 RESID 6 (K): CA 57.358 57.358 59.632 -2.274 RESID 6 (K): CB 31.401 31.401 32.298 -0.898 RESID 6 (K): H 7.740 7.740 7.492 0.248 RESID 7 (L): HA 4.154 4.154 4.019 0.135 RESID 7 (L): CA 57.363 57.363 57.687 -0.324 RESID 7 (L): CB 40.803 40.803 41.799 -0.996 RESID 7 (L): H 7.839 7.839 7.544 0.295 RESID 8 (F): HA 4.357 4.357 4.086 0.271 RESID 8 (F): CA 59.586 59.586 62.789 -3.203 RESID 8 (F): CB 37.549 37.549 38.659 -1.110 RESID 8 (F): H 8.404 8.404 8.873 -0.469 RESID 9 (S): HA 4.083 4.083 4.118 -0.035 RESID 9 (S): CA 61.080 61.080 61.934 -0.854 RESID 9 (S): CB 61.641 61.641 63.144 -1.503 RESID 9 (S): H 8.415 8.415 8.767 -0.352 RESID 10 (T): HA 3.917 3.917 3.889 0.028 RESID 10 (T): CA 66.484 66.484 66.169 0.315 RESID 10 (T): CB 67.412 67.412 68.346 -0.934 RESID 10 (T): H 8.018 8.018 8.104 -0.086 RESID 11 (A): HA 3.934 3.934 3.958 -0.024 RESID 11 (A): CA 55.007 55.007 55.334 -0.327 RESID 11 (A): CB 17.260 17.260 18.019 -0.759 RESID 11 (A): H 8.542 8.542 8.178 0.364 RESID 12 (K): HA 3.881 3.881 3.921 -0.040 RESID 12 (K): CA 59.642 59.642 59.762 -0.120 RESID 12 (K): CB 31.467 31.467 32.482 -1.015 RESID 12 (K): H 8.133 8.133 8.175 -0.042 RESID 13 (K): HA 4.031 4.031 4.093 -0.062 RESID 13 (K): CA 58.983 58.983 59.270 -0.287 RESID 13 (K): CB 31.582 31.582 32.137 -0.555 RESID 13 (K): H 7.631 7.631 7.862 -0.231 RESID 14 (L): HA 4.017 4.017 3.964 0.053 RESID 14 (L): CA 56.984 56.984 58.668 -1.684 RESID 14 (L): CB 40.832 40.832 41.189 -0.357 RESID 14 (L): H 8.232 8.232 7.963 0.269 RESID 15 (Y): HA 4.070 4.070 3.978 0.092 RESID 15 (Y): CA 60.638 60.638 62.295 -1.657 RESID 15 (Y): CB 37.784 37.784 38.427 -0.643 RESID 15 (Y): H 8.489 8.489 8.410 0.079 RESID 16 (K): HA 3.693 3.693 3.875 -0.182 RESID 16 (K): CA 58.894 58.894 59.213 -0.319 RESID 16 (K): CB 31.410 31.410 31.993 -0.583 RESID 16 (K): H 7.959 7.959 8.207 -0.248 RESID 17 (K): HA 4.075 4.075 3.938 0.137 RESID 17 (K): CA 57.774 57.774 59.695 -1.921 RESID 17 (K): CB 31.147 31.147 32.168 -1.021 RESID 17 (K): H 7.862 7.862 8.340 -0.478 RESID 18 (G): CA 46.154 46.154 46.990 -0.836 RESID 18 (G): H 8.651 8.651 7.989 0.662 RESID 19 (K): HA 3.785 3.785 3.868 -0.083 RESID 19 (K): CA 58.338 58.338 59.107 -0.769 RESID 19 (K): CB 30.830 30.830 32.158 -1.328 RESID 19 (K): H 8.271 8.271 7.927 0.344 RESID 20 (K): HA 4.050 4.050 4.031 0.019 RESID 20 (K): CA 57.838 57.838 58.903 -1.065 RESID 20 (K): CB 32.276 32.276 32.070 0.206 RESID 20 (K): H 7.559 7.559 7.975 -0.416 RESID 21 (L): HA 4.086 4.086 4.097 -0.011 RESID 21 (L): CA 55.837 55.837 57.040 -1.203 RESID 21 (L): CB 41.056 41.056 41.857 -0.801 RESID 21 (L): H 7.925 7.925 8.114 -0.189 RESID 22 (S): HA 3.621 3.621 4.278 -0.657 RESID 22 (S): CA 59.577 59.577 60.913 -1.336 RESID 22 (S): CB 62.318 62.318 63.094 -0.776 RESID 22 (S): H 7.693 7.693 8.093 -0.400 RESID 23 (K): HA 4.264 4.264 4.427 -0.163 RESID 23 (K): CA 55.364 55.364 55.500 -0.136 RESID 23 (K): CB 31.593 31.593 31.848 -0.255 RESID 23 (K): H 7.301 7.301 7.558 -0.257 RESID 24 (N): HA 4.616 4.616 5.084 -0.468 RESID 24 (N): CB 39.031 39.031 39.657 -0.626 RESID 24 (N): H 8.064 8.064 7.586 0.478 RESID 25 (K): HA 4.124 4.124 4.280 -0.156 RESID 25 (K): CA 57.639 57.639 58.686 -1.047 RESID 25 (K): CB 31.461 31.461 32.305 -0.844 RESID 25 (K): H 8.776 8.776 8.139 0.637 RESID 26 (N): HA 4.729 4.729 4.685 0.044 RESID 26 (N): CB 37.573 37.573 37.360 0.213 RESID 26 (N): H 8.638 8.638 8.635 0.003 RESID 27 (F): HA 4.218 4.218 4.138 0.080 RESID 27 (F): CA 60.324 60.324 62.225 -1.901 RESID 27 (F): CB 38.388 38.388 39.062 -0.674 RESID 27 (F): H 8.384 8.384 7.690 0.694 RESID 28 (K): HA 3.827 3.827 4.037 -0.210 RESID 28 (K): CA 59.201 59.201 59.038 0.163 RESID 28 (K): CB 31.714 31.714 31.686 0.028 RESID 28 (K): H 8.193 8.193 7.742 0.451 RESID 29 (K): HA 3.993 3.993 4.067 -0.074 RESID 29 (K): CA 58.571 58.571 59.351 -0.780 RESID 29 (K): CB 31.191 31.191 32.306 -1.115 RESID 29 (K): H 7.824 7.824 8.037 -0.213 RESID 30 (A): HA 4.074 4.074 4.141 -0.067 RESID 30 (A): CA 54.300 54.300 55.176 -0.876 RESID 30 (A): CB 17.348 17.348 18.144 -0.796 RESID 30 (A): H 7.860 7.860 8.433 -0.573 RESID 31 (L): HA 3.970 3.970 3.974 -0.004 RESID 31 (L): CA 56.494 56.494 58.117 -1.623 RESID 31 (L): CB 41.107 41.107 41.721 -0.614 RESID 31 (L): H 7.932 7.932 8.215 -0.283 RESID 32 (K): HA 3.905 3.905 3.915 -0.010 RESID 32 (K): CA 58.880 58.880 59.771 -0.891 RESID 32 (K): CB 31.519 31.519 32.115 -0.596 RESID 32 (K): H 7.747 7.747 7.985 -0.238 RESID 33 (F): HA 4.389 4.389 4.095 0.294 RESID 33 (F): CA 59.657 59.657 60.755 -1.098 RESID 33 (F): CB 38.310 38.310 38.517 -0.207 RESID 33 (F): H 7.981 7.981 8.673 -0.692 RESID 34 (G): CA 46.646 46.646 46.983 -0.337 RESID 34 (G): H 8.838 8.838 8.561 0.277 RESID 35 (K): HA 3.861 3.861 3.882 -0.021 RESID 35 (K): CA 59.239 59.239 59.926 -0.687 RESID 35 (K): CB 30.845 30.845 32.362 -1.517 RESID 35 (K): H 8.331 8.331 8.312 0.019 RESID 36 (Q): HA 3.986 3.986 4.046 -0.060 RESID 36 (Q): CA 57.558 57.558 58.499 -0.941 RESID 36 (Q): CB 27.359 27.359 28.661 -1.302 RESID 36 (Q): H 7.578 7.578 7.912 -0.334 RESID 37 (L): HA 3.892 3.892 3.907 -0.015 RESID 37 (L): CA 57.057 57.057 57.370 -0.313 RESID 37 (L): CB 40.606 40.606 40.869 -0.263 RESID 37 (L): H 7.993 7.993 8.025 -0.032 RESID 38 (A): HA 3.948 3.948 4.014 -0.066 RESID 38 (A): CA 53.266 53.266 54.719 -1.454 RESID 38 (A): CB 17.604 17.604 18.358 -0.754 RESID 38 (A): H 7.994 7.994 8.397 -0.403 RESID 39 (K): HA 4.044 4.044 4.010 0.034 RESID 39 (K): CA 57.467 57.467 58.676 -1.209 RESID 39 (K): CB 32.274 32.274 32.327 -0.053 RESID 39 (K): H 7.355 7.355 8.098 -0.743 RESID 40 (N): HA 4.746 4.746 4.528 0.218 RESID 40 (N): CB 39.205 39.205 39.512 -0.307 RESID 40 (N): H 7.816 7.816 7.650 0.166 N HA C CA CB H RESID 3 (K): ----- -0.175 ----- -1.411 -1.292 -0.257 RESID 4 (W): ----- -0.412 ----- -1.118 -0.989 -0.902 RESID 5 (G): ----- ----- ----- -0.511 ----- 0.085 RESID 6 (K): ----- 0.273 ----- -2.274 -0.898 0.248 RESID 7 (L): ----- 0.135 ----- -0.324 -0.996 0.295 RESID 8 (F): ----- 0.271 ----- -3.203 -1.110 -0.469 RESID 9 (S): ----- -0.035 ----- -0.854 -1.503 -0.352 RESID 10 (T): ----- 0.028 ----- 0.315 -0.934 -0.086 RESID 11 (A): ----- -0.024 ----- -0.327 -0.759 0.364 RESID 12 (K): ----- -0.040 ----- -0.120 -1.015 -0.042 RESID 13 (K): ----- -0.062 ----- -0.287 -0.555 -0.231 RESID 14 (L): ----- 0.053 ----- -1.684 -0.357 0.269 RESID 15 (Y): ----- 0.092 ----- -1.657 -0.643 0.079 RESID 16 (K): ----- -0.182 ----- -0.319 -0.583 -0.248 RESID 17 (K): ----- 0.137 ----- -1.921 -1.021 -0.478 RESID 18 (G): ----- ----- ----- -0.836 ----- 0.662 RESID 19 (K): ----- -0.083 ----- -0.769 -1.328 0.344 RESID 20 (K): ----- 0.019 ----- -1.065 0.206 -0.416 RESID 21 (L): ----- -0.011 ----- -1.203 -0.801 -0.189 RESID 22 (S): ----- -0.657 ----- -1.336 -0.776 -0.400 RESID 23 (K): ----- -0.163 ----- -0.136 -0.255 -0.257 RESID 24 (N): ----- -0.468 ----- ----- -0.626 0.478 RESID 25 (K): ----- -0.156 ----- -1.047 -0.844 0.637 RESID 26 (N): ----- 0.044 ----- ----- 0.213 0.003 RESID 27 (F): ----- 0.080 ----- -1.901 -0.674 0.694 RESID 28 (K): ----- -0.210 ----- 0.163 0.028 0.451 RESID 29 (K): ----- -0.074 ----- -0.780 -1.115 -0.213 RESID 30 (A): ----- -0.067 ----- -0.876 -0.796 -0.573 RESID 31 (L): ----- -0.004 ----- -1.623 -0.614 -0.283 RESID 32 (K): ----- -0.010 ----- -0.891 -0.596 -0.238 RESID 33 (F): ----- 0.294 ----- -1.098 -0.207 -0.692 RESID 34 (G): ----- ----- ----- -0.337 ----- 0.277 RESID 35 (K): ----- -0.021 ----- -0.687 -1.517 0.019 RESID 36 (Q): ----- -0.060 ----- -0.941 -1.302 -0.334 RESID 37 (L): ----- -0.015 ----- -0.313 -0.263 -0.032 RESID 38 (A): ----- -0.066 ----- -1.454 -0.754 -0.403 RESID 39 (K): ----- 0.034 ----- -1.209 -0.053 -0.743 RESID 40 (N): ----- 0.218 ----- ----- -0.307 0.166 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 42 Average Difference: 0.002 +/- 0.225 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: 1.190 ppm Count: 36 Average Difference: 0.945 +/- 0.734 ppm DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 36 Average Difference: 0.756 +/- 0.505 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 39 Average Difference: 0.058 +/- 0.407 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.736 -0.383 RESID 2 (F): CA 57.364 57.364 57.810 -0.447 RESID 2 (F): CB 38.971 38.971 39.953 -0.982 RESID 2 (F): H 9.104 9.104 8.741 0.363 RESID 3 (K): HA 4.325 4.325 4.742 -0.417 RESID 3 (K): CA 54.103 54.103 54.908 -0.805 RESID 3 (K): CB 30.844 30.844 33.411 -2.567 RESID 3 (K): H 7.826 7.826 8.408 -0.582 RESID 4 (W): HA 4.201 4.201 4.384 -0.183 RESID 4 (W): CA 58.893 58.893 59.767 -0.874 RESID 4 (W): CB 28.804 28.804 29.996 -1.192 RESID 4 (W): H 7.838 7.838 9.163 -1.325 RESID 5 (G): CA 46.488 46.488 46.862 -0.374 RESID 5 (G): H 8.877 8.877 8.819 0.058 RESID 6 (K): HA 4.300 4.300 3.960 0.340 RESID 6 (K): CA 57.358 57.358 59.605 -2.247 RESID 6 (K): CB 31.401 31.401 32.398 -0.997 RESID 6 (K): H 7.740 7.740 7.520 0.220 RESID 7 (L): HA 4.154 4.154 3.871 0.283 RESID 7 (L): CA 57.363 57.363 57.656 -0.293 RESID 7 (L): CB 40.803 40.803 41.594 -0.791 RESID 7 (L): H 7.839 7.839 7.360 0.479 RESID 8 (F): HA 4.357 4.357 3.733 0.624 RESID 8 (F): CA 59.586 59.586 61.870 -2.284 RESID 8 (F): CB 37.549 37.549 38.478 -0.929 RESID 8 (F): H 8.404 8.404 8.196 0.208 RESID 9 (S): HA 4.083 4.083 3.986 0.097 RESID 9 (S): CA 61.080 61.080 61.891 -0.811 RESID 9 (S): CB 61.641 61.641 63.005 -1.364 RESID 9 (S): H 8.415 8.415 8.545 -0.130 RESID 10 (T): HA 3.917 3.917 3.819 0.098 RESID 10 (T): CA 66.484 66.484 66.548 -0.064 RESID 10 (T): CB 67.412 67.412 68.677 -1.264 RESID 10 (T): H 8.018 8.018 8.008 0.010 RESID 11 (A): HA 3.934 3.934 3.910 0.024 RESID 11 (A): CA 55.007 55.007 55.332 -0.325 RESID 11 (A): CB 17.260 17.260 17.919 -0.659 RESID 11 (A): H 8.542 8.542 8.340 0.202 RESID 12 (K): HA 3.881 3.881 3.836 0.045 RESID 12 (K): CA 59.642 59.642 59.646 -0.004 RESID 12 (K): CB 31.467 31.467 32.369 -0.902 RESID 12 (K): H 8.133 8.133 7.831 0.302 RESID 13 (K): HA 4.031 4.031 4.017 0.014 RESID 13 (K): CA 58.983 58.983 59.485 -0.502 RESID 13 (K): CB 31.582 31.582 32.212 -0.630 RESID 13 (K): H 7.631 7.631 8.052 -0.421 RESID 14 (L): HA 4.017 4.017 3.873 0.144 RESID 14 (L): CA 56.984 56.984 58.005 -1.022 RESID 14 (L): CB 40.832 40.832 41.855 -1.023 RESID 14 (L): H 8.232 8.232 8.302 -0.070 RESID 15 (Y): HA 4.070 4.070 3.883 0.187 RESID 15 (Y): CA 60.638 60.638 62.191 -1.554 RESID 15 (Y): CB 37.784 37.784 38.172 -0.388 RESID 15 (Y): H 8.489 8.489 8.375 0.114 RESID 16 (K): HA 3.693 3.693 3.647 0.046 RESID 16 (K): CA 58.894 58.894 60.245 -1.351 RESID 16 (K): CB 31.410 31.410 32.390 -0.980 RESID 16 (K): H 7.959 7.959 8.192 -0.233 RESID 17 (K): HA 4.075 4.075 3.948 0.127 RESID 17 (K): CA 57.774 57.774 59.317 -1.543 RESID 17 (K): CB 31.147 31.147 32.018 -0.871 RESID 17 (K): H 7.862 7.862 8.305 -0.443 RESID 18 (G): CA 46.154 46.154 46.903 -0.749 RESID 18 (G): H 8.651 8.651 8.255 0.396 RESID 19 (K): HA 3.785 3.785 3.877 -0.092 RESID 19 (K): CA 58.338 58.338 59.158 -0.820 RESID 19 (K): CB 30.830 30.830 32.125 -1.295 RESID 19 (K): H 8.271 8.271 7.811 0.460 RESID 20 (K): HA 4.050 4.050 4.019 0.031 RESID 20 (K): CA 57.838 57.838 58.636 -0.798 RESID 20 (K): CB 32.276 32.276 32.118 0.158 RESID 20 (K): H 7.559 7.559 8.000 -0.441 RESID 21 (L): HA 4.086 4.086 4.281 -0.195 RESID 21 (L): CA 55.837 55.837 55.763 0.074 RESID 21 (L): CB 41.056 41.056 42.065 -1.009 RESID 21 (L): H 7.925 7.925 7.755 0.170 RESID 22 (S): HA 3.621 3.621 4.217 -0.596 RESID 22 (S): CA 59.577 59.577 60.874 -1.297 RESID 22 (S): CB 62.318 62.318 63.122 -0.804 RESID 22 (S): H 7.693 7.693 7.871 -0.178 RESID 23 (K): HA 4.264 4.264 4.518 -0.254 RESID 23 (K): CA 55.364 55.364 55.465 -0.101 RESID 23 (K): CB 31.593 31.593 32.089 -0.496 RESID 23 (K): H 7.301 7.301 7.633 -0.332 RESID 24 (N): HA 4.616 4.616 4.646 -0.030 RESID 24 (N): CB 39.031 39.031 38.203 0.828 RESID 24 (N): H 8.064 8.064 8.927 -0.863 RESID 25 (K): HA 4.124 4.124 4.204 -0.080 RESID 25 (K): CA 57.639 57.639 58.835 -1.196 RESID 25 (K): CB 31.461 31.461 32.925 -1.464 RESID 25 (K): H 8.776 8.776 8.196 0.580 RESID 26 (N): HA 4.729 4.729 4.496 0.233 RESID 26 (N): CB 37.573 37.573 37.309 0.264 RESID 26 (N): H 8.638 8.638 8.795 -0.157 RESID 27 (F): HA 4.218 4.218 4.160 0.058 RESID 27 (F): CA 60.324 60.324 61.426 -1.102 RESID 27 (F): CB 38.388 38.388 39.010 -0.622 RESID 27 (F): H 8.384 8.384 8.145 0.239 RESID 28 (K): HA 3.827 3.827 4.014 -0.187 RESID 28 (K): CA 59.201 59.201 60.555 -1.354 RESID 28 (K): CB 31.714 31.714 32.113 -0.399 RESID 28 (K): H 8.193 8.193 8.017 0.176 RESID 29 (K): HA 3.993 3.993 4.112 -0.119 RESID 29 (K): CA 58.571 58.571 58.843 -0.272 RESID 29 (K): CB 31.191 31.191 31.688 -0.497 RESID 29 (K): H 7.824 7.824 7.764 0.060 RESID 30 (A): HA 4.074 4.074 4.140 -0.066 RESID 30 (A): CA 54.300 54.300 55.025 -0.725 RESID 30 (A): CB 17.348 17.348 18.178 -0.830 RESID 30 (A): H 7.860 7.860 8.328 -0.468 RESID 31 (L): HA 3.970 3.970 4.051 -0.081 RESID 31 (L): CA 56.494 56.494 57.934 -1.440 RESID 31 (L): CB 41.107 41.107 41.847 -0.740 RESID 31 (L): H 7.932 7.932 8.185 -0.253 RESID 32 (K): HA 3.905 3.905 3.903 0.002 RESID 32 (K): CA 58.880 58.880 60.136 -1.256 RESID 32 (K): CB 31.519 31.519 32.226 -0.707 RESID 32 (K): H 7.747 7.747 7.978 -0.231 RESID 33 (F): HA 4.389 4.389 4.127 0.262 RESID 33 (F): CA 59.657 59.657 60.819 -1.162 RESID 33 (F): CB 38.310 38.310 38.535 -0.225 RESID 33 (F): H 7.981 7.981 8.630 -0.649 RESID 34 (G): CA 46.646 46.646 47.206 -0.560 RESID 34 (G): H 8.838 8.838 8.315 0.523 RESID 35 (K): HA 3.861 3.861 3.959 -0.098 RESID 35 (K): CA 59.239 59.239 59.389 -0.150 RESID 35 (K): CB 30.845 30.845 31.864 -1.019 RESID 35 (K): H 8.331 8.331 8.280 0.051 RESID 36 (Q): HA 3.986 3.986 4.041 -0.055 RESID 36 (Q): CA 57.558 57.558 58.564 -1.006 RESID 36 (Q): CB 27.359 27.359 28.611 -1.252 RESID 36 (Q): H 7.578 7.578 7.901 -0.323 RESID 37 (L): HA 3.892 3.892 3.974 -0.082 RESID 37 (L): CA 57.057 57.057 56.948 0.109 RESID 37 (L): CB 40.606 40.606 40.876 -0.270 RESID 37 (L): H 7.993 7.993 7.874 0.119 RESID 38 (A): HA 3.948 3.948 3.941 0.007 RESID 38 (A): CA 53.266 53.266 54.916 -1.650 RESID 38 (A): CB 17.604 17.604 18.266 -0.662 RESID 38 (A): H 7.994 7.994 8.326 -0.332 RESID 39 (K): HA 4.044 4.044 4.009 0.035 RESID 39 (K): CA 57.467 57.467 58.353 -0.886 RESID 39 (K): CB 32.274 32.274 32.288 -0.014 RESID 39 (K): H 7.355 7.355 7.972 -0.617 RESID 40 (N): HA 4.746 4.746 4.561 0.185 RESID 40 (N): CB 39.205 39.205 39.499 -0.294 RESID 40 (N): H 7.816 7.816 7.661 0.155 N HA C CA CB H RESID 3 (K): ----- -0.417 ----- -0.805 -2.567 -0.582 RESID 4 (W): ----- -0.183 ----- -0.874 -1.192 -1.325 RESID 5 (G): ----- ----- ----- -0.374 ----- 0.058 RESID 6 (K): ----- 0.340 ----- -2.247 -0.997 0.220 RESID 7 (L): ----- 0.283 ----- -0.293 -0.791 0.479 RESID 8 (F): ----- 0.624 ----- -2.284 -0.929 0.208 RESID 9 (S): ----- 0.097 ----- -0.811 -1.364 -0.130 RESID 10 (T): ----- 0.098 ----- -0.064 -1.264 0.010 RESID 11 (A): ----- 0.024 ----- -0.325 -0.659 0.202 RESID 12 (K): ----- 0.045 ----- -0.004 -0.902 0.302 RESID 13 (K): ----- 0.014 ----- -0.502 -0.630 -0.421 RESID 14 (L): ----- 0.144 ----- -1.022 -1.023 -0.070 RESID 15 (Y): ----- 0.187 ----- -1.554 -0.388 0.114 RESID 16 (K): ----- 0.046 ----- -1.351 -0.980 -0.233 RESID 17 (K): ----- 0.127 ----- -1.543 -0.871 -0.443 RESID 18 (G): ----- ----- ----- -0.749 ----- 0.396 RESID 19 (K): ----- -0.092 ----- -0.820 -1.295 0.460 RESID 20 (K): ----- 0.031 ----- -0.798 0.158 -0.441 RESID 21 (L): ----- -0.195 ----- 0.074 -1.009 0.170 RESID 22 (S): ----- -0.596 ----- -1.297 -0.804 -0.178 RESID 23 (K): ----- -0.254 ----- -0.101 -0.496 -0.332 RESID 24 (N): ----- -0.030 ----- ----- 0.828 -0.863 RESID 25 (K): ----- -0.080 ----- -1.196 -1.464 0.580 RESID 26 (N): ----- 0.233 ----- ----- 0.264 -0.157 RESID 27 (F): ----- 0.058 ----- -1.102 -0.622 0.239 RESID 28 (K): ----- -0.187 ----- -1.354 -0.399 0.176 RESID 29 (K): ----- -0.119 ----- -0.272 -0.497 0.060 RESID 30 (A): ----- -0.066 ----- -0.725 -0.830 -0.468 RESID 31 (L): ----- -0.081 ----- -1.440 -0.740 -0.253 RESID 32 (K): ----- 0.002 ----- -1.256 -0.707 -0.231 RESID 33 (F): ----- 0.262 ----- -1.162 -0.225 -0.649 RESID 34 (G): ----- ----- ----- -0.560 ----- 0.523 RESID 35 (K): ----- -0.098 ----- -0.150 -1.019 0.051 RESID 36 (Q): ----- -0.055 ----- -1.006 -1.252 -0.323 RESID 37 (L): ----- -0.082 ----- 0.109 -0.270 0.119 RESID 38 (A): ----- 0.007 ----- -1.650 -0.662 -0.332 RESID 39 (K): ----- 0.035 ----- -0.886 -0.014 -0.617 RESID 40 (N): ----- 0.185 ----- ----- -0.294 0.155 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 42 Average Difference: -0.025 +/- 0.223 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: 1.045 ppm Count: 36 Average Difference: 0.857 +/- 0.607 ppm DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 36 Average Difference: 0.747 +/- 0.578 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 39 Average Difference: 0.081 +/- 0.413 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.118 0.235 RESID 2 (F): CA 57.364 57.364 57.837 -0.473 RESID 2 (F): CB 38.971 38.971 39.384 -0.413 RESID 2 (F): H 9.104 9.104 8.316 0.788 RESID 3 (K): HA 4.325 4.325 4.244 0.081 RESID 3 (K): CA 54.103 54.103 56.109 -2.006 RESID 3 (K): CB 30.844 30.844 32.129 -1.285 RESID 3 (K): H 7.826 7.826 8.175 -0.349 RESID 4 (W): HA 4.201 4.201 4.473 -0.272 RESID 4 (W): CA 58.893 58.893 59.921 -1.028 RESID 4 (W): CB 28.804 28.804 28.722 0.082 RESID 4 (W): H 7.838 7.838 8.737 -0.899 RESID 5 (G): CA 46.488 46.488 46.886 -0.398 RESID 5 (G): H 8.877 8.877 8.725 0.152 RESID 6 (K): HA 4.300 4.300 4.034 0.266 RESID 6 (K): CA 57.358 57.358 59.639 -2.281 RESID 6 (K): CB 31.401 31.401 32.388 -0.987 RESID 6 (K): H 7.740 7.740 7.552 0.188 RESID 7 (L): HA 4.154 4.154 4.103 0.051 RESID 7 (L): CA 57.363 57.363 57.720 -0.357 RESID 7 (L): CB 40.803 40.803 42.109 -1.306 RESID 7 (L): H 7.839 7.839 7.651 0.188 RESID 8 (F): HA 4.357 4.357 4.178 0.179 RESID 8 (F): CA 59.586 59.586 61.537 -1.951 RESID 8 (F): CB 37.549 37.549 38.332 -0.783 RESID 8 (F): H 8.404 8.404 9.068 -0.664 RESID 9 (S): HA 4.083 4.083 4.141 -0.058 RESID 9 (S): CA 61.080 61.080 62.082 -1.002 RESID 9 (S): CB 61.641 61.641 63.094 -1.453 RESID 9 (S): H 8.415 8.415 8.719 -0.303 RESID 10 (T): HA 3.917 3.917 3.942 -0.025 RESID 10 (T): CA 66.484 66.484 66.939 -0.455 RESID 10 (T): CB 67.412 67.412 68.520 -1.108 RESID 10 (T): H 8.018 8.018 8.202 -0.184 RESID 11 (A): HA 3.934 3.934 3.999 -0.065 RESID 11 (A): CA 55.007 55.007 55.312 -0.305 RESID 11 (A): CB 17.260 17.260 18.049 -0.789 RESID 11 (A): H 8.542 8.542 8.119 0.423 RESID 12 (K): HA 3.881 3.881 4.024 -0.143 RESID 12 (K): CA 59.642 59.642 59.456 0.186 RESID 12 (K): CB 31.467 31.467 32.394 -0.927 RESID 12 (K): H 8.133 8.133 8.170 -0.037 RESID 13 (K): HA 4.031 4.031 4.070 -0.039 RESID 13 (K): CA 58.983 58.983 59.615 -0.632 RESID 13 (K): CB 31.582 31.582 32.314 -0.732 RESID 13 (K): H 7.631 7.631 7.935 -0.304 RESID 14 (L): HA 4.017 4.017 3.935 0.082 RESID 14 (L): CA 56.984 56.984 57.866 -0.882 RESID 14 (L): CB 40.832 40.832 41.988 -1.156 RESID 14 (L): H 8.232 8.232 8.040 0.193 RESID 15 (Y): HA 4.070 4.070 3.983 0.087 RESID 15 (Y): CA 60.638 60.638 61.467 -0.829 RESID 15 (Y): CB 37.784 37.784 38.191 -0.407 RESID 15 (Y): H 8.489 8.489 8.417 0.072 RESID 16 (K): HA 3.693 3.693 3.584 0.109 RESID 16 (K): CA 58.894 58.894 59.125 -0.231 RESID 16 (K): CB 31.410 31.410 32.039 -0.629 RESID 16 (K): H 7.959 7.959 8.207 -0.248 RESID 17 (K): HA 4.075 4.075 3.982 0.093 RESID 17 (K): CA 57.774 57.774 59.198 -1.424 RESID 17 (K): CB 31.147 31.147 31.479 -0.332 RESID 17 (K): H 7.862 7.862 8.301 -0.439 RESID 18 (G): CA 46.154 46.154 46.893 -0.739 RESID 18 (G): H 8.651 8.651 7.950 0.701 RESID 19 (K): HA 3.785 3.785 3.851 -0.066 RESID 19 (K): CA 58.338 58.338 59.691 -1.353 RESID 19 (K): CB 30.830 30.830 32.021 -1.191 RESID 19 (K): H 8.271 8.271 7.673 0.598 RESID 20 (K): HA 4.050 4.050 3.727 0.323 RESID 20 (K): CA 57.838 57.838 58.951 -1.113 RESID 20 (K): CB 32.276 32.276 31.996 0.280 RESID 20 (K): H 7.559 7.559 7.731 -0.172 RESID 21 (L): HA 4.086 4.086 4.458 -0.372 RESID 21 (L): CA 55.837 55.837 56.714 -0.877 RESID 21 (L): CB 41.056 41.056 41.501 -0.445 RESID 21 (L): H 7.925 7.925 7.766 0.159 RESID 22 (S): HA 3.621 3.621 4.219 -0.598 RESID 22 (S): CA 59.577 59.577 60.907 -1.330 RESID 22 (S): CB 62.318 62.318 63.252 -0.934 RESID 22 (S): H 7.693 7.693 7.841 -0.148 RESID 23 (K): HA 4.264 4.264 4.170 0.094 RESID 23 (K): CA 55.364 55.364 57.850 -2.486 RESID 23 (K): CB 31.593 31.593 32.845 -1.252 RESID 23 (K): H 7.301 7.301 7.636 -0.335 RESID 24 (N): HA 4.616 4.616 4.898 -0.282 RESID 24 (N): CB 39.031 39.031 41.431 -2.400 RESID 24 (N): H 8.064 8.064 7.801 0.263 RESID 25 (K): HA 4.124 4.124 4.228 -0.104 RESID 25 (K): CA 57.639 57.639 58.502 -0.863 RESID 25 (K): CB 31.461 31.461 32.210 -0.749 RESID 25 (K): H 8.776 8.776 8.785 -0.009 RESID 26 (N): HA 4.729 4.729 4.452 0.277 RESID 26 (N): CB 37.573 37.573 38.407 -0.834 RESID 26 (N): H 8.638 8.638 8.297 0.341 RESID 27 (F): HA 4.218 4.218 4.132 0.086 RESID 27 (F): CA 60.324 60.324 61.399 -1.075 RESID 27 (F): CB 38.388 38.388 39.142 -0.754 RESID 27 (F): H 8.384 8.384 7.900 0.484 RESID 28 (K): HA 3.827 3.827 3.961 -0.134 RESID 28 (K): CA 59.201 59.201 60.238 -1.037 RESID 28 (K): CB 31.714 31.714 32.300 -0.586 RESID 28 (K): H 8.193 8.193 8.265 -0.072 RESID 29 (K): HA 3.993 3.993 3.977 0.016 RESID 29 (K): CA 58.571 58.571 59.565 -0.994 RESID 29 (K): CB 31.191 31.191 32.358 -1.167 RESID 29 (K): H 7.824 7.824 7.631 0.193 RESID 30 (A): HA 4.074 4.074 4.078 -0.004 RESID 30 (A): CA 54.300 54.300 54.977 -0.677 RESID 30 (A): CB 17.348 17.348 18.091 -0.743 RESID 30 (A): H 7.860 7.860 7.987 -0.127 RESID 31 (L): HA 3.970 3.970 3.885 0.085 RESID 31 (L): CA 56.494 56.494 57.940 -1.446 RESID 31 (L): CB 41.107 41.107 41.679 -0.572 RESID 31 (L): H 7.932 7.932 7.902 0.030 RESID 32 (K): HA 3.905 3.905 3.877 0.028 RESID 32 (K): CA 58.880 58.880 60.074 -1.194 RESID 32 (K): CB 31.519 31.519 32.245 -0.726 RESID 32 (K): H 7.747 7.747 7.944 -0.197 RESID 33 (F): HA 4.389 4.389 4.136 0.253 RESID 33 (F): CA 59.657 59.657 61.412 -1.755 RESID 33 (F): CB 38.310 38.310 38.640 -0.330 RESID 33 (F): H 7.981 7.981 8.636 -0.655 RESID 34 (G): CA 46.646 46.646 46.949 -0.303 RESID 34 (G): H 8.838 8.838 8.545 0.293 RESID 35 (K): HA 3.861 3.861 3.860 0.001 RESID 35 (K): CA 59.239 59.239 59.875 -0.636 RESID 35 (K): CB 30.845 30.845 32.229 -1.384 RESID 35 (K): H 8.331 8.331 8.310 0.021 RESID 36 (Q): HA 3.986 3.986 4.008 -0.022 RESID 36 (Q): CA 57.558 57.558 58.916 -1.358 RESID 36 (Q): CB 27.359 27.359 28.709 -1.350 RESID 36 (Q): H 7.578 7.578 7.941 -0.363 RESID 37 (L): HA 3.892 3.892 3.821 0.071 RESID 37 (L): CA 57.057 57.057 57.672 -0.615 RESID 37 (L): CB 40.606 40.606 40.886 -0.280 RESID 37 (L): H 7.993 7.993 8.033 -0.040 RESID 38 (A): HA 3.948 3.948 3.982 -0.034 RESID 38 (A): CA 53.266 53.266 55.014 -1.748 RESID 38 (A): CB 17.604 17.604 18.372 -0.768 RESID 38 (A): H 7.994 7.994 8.190 -0.196 RESID 39 (K): HA 4.044 4.044 4.009 0.035 RESID 39 (K): CA 57.467 57.467 58.399 -0.932 RESID 39 (K): CB 32.274 32.274 32.156 0.118 RESID 39 (K): H 7.355 7.355 8.107 -0.752 RESID 40 (N): HA 4.746 4.746 4.458 0.288 RESID 40 (N): CB 39.205 39.205 39.096 0.109 RESID 40 (N): H 7.816 7.816 7.819 -0.003 N HA C CA CB H RESID 3 (K): ----- 0.081 ----- -2.006 -1.285 -0.349 RESID 4 (W): ----- -0.272 ----- -1.028 0.082 -0.899 RESID 5 (G): ----- ----- ----- -0.398 ----- 0.152 RESID 6 (K): ----- 0.266 ----- -2.281 -0.987 0.188 RESID 7 (L): ----- 0.051 ----- -0.357 -1.306 0.188 RESID 8 (F): ----- 0.179 ----- -1.951 -0.783 -0.664 RESID 9 (S): ----- -0.058 ----- -1.002 -1.453 -0.303 RESID 10 (T): ----- -0.025 ----- -0.455 -1.108 -0.184 RESID 11 (A): ----- -0.065 ----- -0.305 -0.789 0.423 RESID 12 (K): ----- -0.143 ----- 0.186 -0.927 -0.037 RESID 13 (K): ----- -0.039 ----- -0.632 -0.732 -0.304 RESID 14 (L): ----- 0.082 ----- -0.882 -1.156 0.193 RESID 15 (Y): ----- 0.087 ----- -0.829 -0.407 0.072 RESID 16 (K): ----- 0.109 ----- -0.231 -0.629 -0.248 RESID 17 (K): ----- 0.093 ----- -1.424 -0.332 -0.439 RESID 18 (G): ----- ----- ----- -0.739 ----- 0.701 RESID 19 (K): ----- -0.066 ----- -1.353 -1.191 0.598 RESID 20 (K): ----- 0.323 ----- -1.113 0.280 -0.172 RESID 21 (L): ----- -0.372 ----- -0.877 -0.445 0.159 RESID 22 (S): ----- -0.598 ----- -1.330 -0.934 -0.148 RESID 23 (K): ----- 0.094 ----- -2.486 -1.252 -0.335 RESID 24 (N): ----- -0.282 ----- ----- -2.400 0.263 RESID 25 (K): ----- -0.104 ----- -0.863 -0.749 -0.009 RESID 26 (N): ----- 0.277 ----- ----- -0.834 0.341 RESID 27 (F): ----- 0.086 ----- -1.075 -0.754 0.484 RESID 28 (K): ----- -0.134 ----- -1.037 -0.586 -0.072 RESID 29 (K): ----- 0.016 ----- -0.994 -1.167 0.193 RESID 30 (A): ----- -0.004 ----- -0.677 -0.743 -0.127 RESID 31 (L): ----- 0.085 ----- -1.446 -0.572 0.030 RESID 32 (K): ----- 0.028 ----- -1.194 -0.726 -0.197 RESID 33 (F): ----- 0.253 ----- -1.755 -0.330 -0.655 RESID 34 (G): ----- ----- ----- -0.303 ----- 0.293 RESID 35 (K): ----- 0.001 ----- -0.636 -1.384 0.021 RESID 36 (Q): ----- -0.022 ----- -1.358 -1.350 -0.363 RESID 37 (L): ----- 0.071 ----- -0.615 -0.280 -0.040 RESID 38 (A): ----- -0.034 ----- -1.748 -0.768 -0.196 RESID 39 (K): ----- 0.035 ----- -0.932 0.118 -0.752 RESID 40 (N): ----- 0.288 ----- ----- 0.109 -0.003 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 42 Average Difference: -0.031 +/- 0.191 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: 1.177 ppm Count: 36 Average Difference: 1.017 +/- 0.602 ppm DATA CS_STAT_INFO CB RMS: 0.941 ppm Count: 36 Average Difference: 0.783 +/- 0.529 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 39 Average Difference: 0.036 +/- 0.382 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.593 -0.240 RESID 2 (F): CA 57.364 57.364 57.615 -0.251 RESID 2 (F): CB 38.971 38.971 40.478 -1.508 RESID 2 (F): H 9.104 9.104 8.484 0.620 RESID 3 (K): HA 4.325 4.325 4.449 -0.124 RESID 3 (K): CA 54.103 54.103 55.779 -1.676 RESID 3 (K): CB 30.844 30.844 33.055 -2.211 RESID 3 (K): H 7.826 7.826 8.270 -0.444 RESID 4 (W): HA 4.201 4.201 4.582 -0.381 RESID 4 (W): CA 58.893 58.893 59.185 -0.292 RESID 4 (W): CB 28.804 28.804 29.637 -0.833 RESID 4 (W): H 7.838 7.838 8.769 -0.931 RESID 5 (G): CA 46.488 46.488 47.000 -0.512 RESID 5 (G): H 8.877 8.877 8.911 -0.034 RESID 6 (K): HA 4.300 4.300 4.062 0.238 RESID 6 (K): CA 57.358 57.358 59.593 -2.235 RESID 6 (K): CB 31.401 31.401 32.373 -0.972 RESID 6 (K): H 7.740 7.740 7.519 0.221 RESID 7 (L): HA 4.154 4.154 4.114 0.040 RESID 7 (L): CA 57.363 57.363 57.765 -0.402 RESID 7 (L): CB 40.803 40.803 42.110 -1.307 RESID 7 (L): H 7.839 7.839 7.693 0.146 RESID 8 (F): HA 4.357 4.357 4.112 0.245 RESID 8 (F): CA 59.586 59.586 62.736 -3.150 RESID 8 (F): CB 37.549 37.549 38.749 -1.200 RESID 8 (F): H 8.404 8.404 8.900 -0.496 RESID 9 (S): HA 4.083 4.083 4.144 -0.061 RESID 9 (S): CA 61.080 61.080 62.386 -1.306 RESID 9 (S): CB 61.641 61.641 63.134 -1.493 RESID 9 (S): H 8.415 8.415 8.704 -0.289 RESID 10 (T): HA 3.917 3.917 3.875 0.042 RESID 10 (T): CA 66.484 66.484 66.997 -0.513 RESID 10 (T): CB 67.412 67.412 68.508 -1.096 RESID 10 (T): H 8.018 8.018 8.172 -0.154 RESID 11 (A): HA 3.934 3.934 3.979 -0.045 RESID 11 (A): CA 55.007 55.007 55.293 -0.286 RESID 11 (A): CB 17.260 17.260 18.065 -0.805 RESID 11 (A): H 8.542 8.542 8.094 0.448 RESID 12 (K): HA 3.881 3.881 3.891 -0.010 RESID 12 (K): CA 59.642 59.642 59.742 -0.101 RESID 12 (K): CB 31.467 31.467 32.460 -0.993 RESID 12 (K): H 8.133 8.133 8.103 0.030 RESID 13 (K): HA 4.031 4.031 4.032 -0.001 RESID 13 (K): CA 58.983 58.983 59.522 -0.539 RESID 13 (K): CB 31.582 31.582 32.210 -0.628 RESID 13 (K): H 7.631 7.631 8.046 -0.415 RESID 14 (L): HA 4.017 4.017 3.888 0.129 RESID 14 (L): CA 56.984 56.984 58.000 -1.016 RESID 14 (L): CB 40.832 40.832 41.880 -1.048 RESID 14 (L): H 8.232 8.232 8.094 0.138 RESID 15 (Y): HA 4.070 4.070 3.889 0.181 RESID 15 (Y): CA 60.638 60.638 62.251 -1.613 RESID 15 (Y): CB 37.784 37.784 38.305 -0.521 RESID 15 (Y): H 8.489 8.489 8.415 0.074 RESID 16 (K): HA 3.693 3.693 3.867 -0.174 RESID 16 (K): CA 58.894 58.894 58.960 -0.066 RESID 16 (K): CB 31.410 31.410 31.936 -0.525 RESID 16 (K): H 7.959 7.959 8.337 -0.378 RESID 17 (K): HA 4.075 4.075 3.934 0.141 RESID 17 (K): CA 57.774 57.774 59.699 -1.925 RESID 17 (K): CB 31.147 31.147 32.230 -1.083 RESID 17 (K): H 7.862 7.862 8.484 -0.622 RESID 18 (G): CA 46.154 46.154 46.863 -0.709 RESID 18 (G): H 8.651 8.651 8.345 0.306 RESID 19 (K): HA 3.785 3.785 3.799 -0.014 RESID 19 (K): CA 58.338 58.338 59.217 -0.879 RESID 19 (K): CB 30.830 30.830 32.119 -1.289 RESID 19 (K): H 8.271 8.271 7.748 0.523 RESID 20 (K): HA 4.050 4.050 4.003 0.047 RESID 20 (K): CA 57.838 57.838 59.191 -1.353 RESID 20 (K): CB 32.276 32.276 32.260 0.016 RESID 20 (K): H 7.559 7.559 7.850 -0.291 RESID 21 (L): HA 4.086 4.086 3.987 0.099 RESID 21 (L): CA 55.837 55.837 56.708 -0.871 RESID 21 (L): CB 41.056 41.056 41.764 -0.708 RESID 21 (L): H 7.925 7.925 8.233 -0.308 RESID 22 (S): HA 3.621 3.621 4.272 -0.651 RESID 22 (S): CA 59.577 59.577 59.964 -0.387 RESID 22 (S): CB 62.318 62.318 62.948 -0.630 RESID 22 (S): H 7.693 7.693 7.740 -0.047 RESID 23 (K): HA 4.264 4.264 4.462 -0.198 RESID 23 (K): CA 55.364 55.364 55.246 0.118 RESID 23 (K): CB 31.593 31.593 32.500 -0.907 RESID 23 (K): H 7.301 7.301 7.283 0.018 RESID 24 (N): HA 4.616 4.616 4.875 -0.259 RESID 24 (N): CB 39.031 39.031 40.193 -1.161 RESID 24 (N): H 8.064 8.064 7.551 0.513 RESID 25 (K): HA 4.124 4.124 4.350 -0.226 RESID 25 (K): CA 57.639 57.639 58.296 -0.657 RESID 25 (K): CB 31.461 31.461 32.520 -1.059 RESID 25 (K): H 8.776 8.776 8.675 0.101 RESID 26 (N): HA 4.729 4.729 4.554 0.175 RESID 26 (N): CB 37.573 37.573 38.084 -0.511 RESID 26 (N): H 8.638 8.638 8.498 0.140 RESID 27 (F): HA 4.218 4.218 4.170 0.048 RESID 27 (F): CA 60.324 60.324 60.522 -0.198 RESID 27 (F): CB 38.388 38.388 38.674 -0.286 RESID 27 (F): H 8.384 8.384 8.357 0.027 RESID 28 (K): HA 3.827 3.827 3.198 0.629 RESID 28 (K): CA 59.201 59.201 58.775 0.426 RESID 28 (K): CB 31.714 31.714 31.639 0.075 RESID 28 (K): H 8.193 8.193 7.579 0.614 RESID 29 (K): HA 3.993 3.993 4.075 -0.082 RESID 29 (K): CA 58.571 58.571 58.926 -0.355 RESID 29 (K): CB 31.191 31.191 32.343 -1.152 RESID 29 (K): H 7.824 7.824 7.312 0.512 RESID 30 (A): HA 4.074 4.074 4.168 -0.094 RESID 30 (A): CA 54.300 54.300 55.265 -0.965 RESID 30 (A): CB 17.348 17.348 18.540 -1.192 RESID 30 (A): H 7.860 7.860 8.402 -0.542 RESID 31 (L): HA 3.970 3.970 3.999 -0.029 RESID 31 (L): CA 56.494 56.494 57.920 -1.426 RESID 31 (L): CB 41.107 41.107 41.652 -0.545 RESID 31 (L): H 7.932 7.932 7.800 0.132 RESID 32 (K): HA 3.905 3.905 3.822 0.083 RESID 32 (K): CA 58.880 58.880 59.920 -1.040 RESID 32 (K): CB 31.519 31.519 32.108 -0.588 RESID 32 (K): H 7.747 7.747 7.794 -0.047 RESID 33 (F): HA 4.389 4.389 4.094 0.295 RESID 33 (F): CA 59.657 59.657 60.403 -0.746 RESID 33 (F): CB 38.310 38.310 38.434 -0.124 RESID 33 (F): H 7.981 7.981 8.378 -0.397 RESID 34 (G): CA 46.646 46.646 46.836 -0.190 RESID 34 (G): H 8.838 8.838 8.246 0.592 RESID 35 (K): HA 3.861 3.861 3.840 0.021 RESID 35 (K): CA 59.239 59.239 59.819 -0.580 RESID 35 (K): CB 30.845 30.845 32.312 -1.467 RESID 35 (K): H 8.331 8.331 8.348 -0.017 RESID 36 (Q): HA 3.986 3.986 4.016 -0.030 RESID 36 (Q): CA 57.558 57.558 58.802 -1.244 RESID 36 (Q): CB 27.359 27.359 28.666 -1.307 RESID 36 (Q): H 7.578 7.578 7.878 -0.300 RESID 37 (L): HA 3.892 3.892 3.911 -0.019 RESID 37 (L): CA 57.057 57.057 57.752 -0.695 RESID 37 (L): CB 40.606 40.606 41.608 -1.002 RESID 37 (L): H 7.993 7.993 7.912 0.081 RESID 38 (A): HA 3.948 3.948 4.002 -0.054 RESID 38 (A): CA 53.266 53.266 54.848 -1.582 RESID 38 (A): CB 17.604 17.604 18.289 -0.685 RESID 38 (A): H 7.994 7.994 8.090 -0.096 RESID 39 (K): HA 4.044 4.044 4.029 0.015 RESID 39 (K): CA 57.467 57.467 58.641 -1.173 RESID 39 (K): CB 32.274 32.274 31.950 0.324 RESID 39 (K): H 7.355 7.355 8.122 -0.767 RESID 40 (N): HA 4.746 4.746 4.523 0.223 RESID 40 (N): CB 39.205 39.205 39.236 -0.031 RESID 40 (N): H 7.816 7.816 7.606 0.210 N HA C CA CB H RESID 3 (K): ----- -0.124 ----- -1.676 -2.211 -0.444 RESID 4 (W): ----- -0.381 ----- -0.292 -0.833 -0.931 RESID 5 (G): ----- ----- ----- -0.512 ----- -0.034 RESID 6 (K): ----- 0.238 ----- -2.235 -0.972 0.221 RESID 7 (L): ----- 0.040 ----- -0.402 -1.307 0.146 RESID 8 (F): ----- 0.245 ----- -3.150 -1.200 -0.496 RESID 9 (S): ----- -0.061 ----- -1.306 -1.493 -0.289 RESID 10 (T): ----- 0.042 ----- -0.513 -1.096 -0.154 RESID 11 (A): ----- -0.045 ----- -0.286 -0.805 0.448 RESID 12 (K): ----- -0.010 ----- -0.101 -0.993 0.030 RESID 13 (K): ----- -0.001 ----- -0.539 -0.628 -0.415 RESID 14 (L): ----- 0.129 ----- -1.016 -1.048 0.138 RESID 15 (Y): ----- 0.181 ----- -1.613 -0.521 0.074 RESID 16 (K): ----- -0.174 ----- -0.066 -0.525 -0.378 RESID 17 (K): ----- 0.141 ----- -1.925 -1.083 -0.622 RESID 18 (G): ----- ----- ----- -0.709 ----- 0.306 RESID 19 (K): ----- -0.014 ----- -0.879 -1.289 0.523 RESID 20 (K): ----- 0.047 ----- -1.353 0.016 -0.291 RESID 21 (L): ----- 0.099 ----- -0.871 -0.708 -0.308 RESID 22 (S): ----- -0.651 ----- -0.387 -0.630 -0.047 RESID 23 (K): ----- -0.198 ----- 0.118 -0.907 0.018 RESID 24 (N): ----- -0.259 ----- ----- -1.161 0.513 RESID 25 (K): ----- -0.226 ----- -0.657 -1.059 0.101 RESID 26 (N): ----- 0.175 ----- ----- -0.511 0.140 RESID 27 (F): ----- 0.048 ----- -0.198 -0.286 0.027 RESID 28 (K): ----- 0.629 ----- 0.426 0.075 0.614 RESID 29 (K): ----- -0.082 ----- -0.355 -1.152 0.512 RESID 30 (A): ----- -0.094 ----- -0.965 -1.192 -0.542 RESID 31 (L): ----- -0.029 ----- -1.426 -0.545 0.132 RESID 32 (K): ----- 0.083 ----- -1.040 -0.588 -0.047 RESID 33 (F): ----- 0.295 ----- -0.746 -0.124 -0.397 RESID 34 (G): ----- ----- ----- -0.190 ----- 0.592 RESID 35 (K): ----- 0.021 ----- -0.580 -1.467 -0.017 RESID 36 (Q): ----- -0.030 ----- -1.244 -1.307 -0.300 RESID 37 (L): ----- -0.019 ----- -0.695 -1.002 0.081 RESID 38 (A): ----- -0.054 ----- -1.582 -0.685 -0.096 RESID 39 (K): ----- 0.015 ----- -1.173 0.324 -0.767 RESID 40 (N): ----- 0.223 ----- ----- -0.031 0.210 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 42 Average Difference: -0.033 +/- 0.227 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: 1.102 ppm Count: 36 Average Difference: 0.844 +/- 0.718 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 36 Average Difference: 0.846 +/- 0.521 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 39 Average Difference: 0.029 +/- 0.391 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.418 -0.065 RESID 2 (F): CA 57.364 57.364 57.259 0.105 RESID 2 (F): CB 38.971 38.971 39.382 -0.410 RESID 2 (F): H 9.104 9.104 8.599 0.505 RESID 3 (K): HA 4.325 4.325 4.395 -0.070 RESID 3 (K): CA 54.103 54.103 55.140 -1.037 RESID 3 (K): CB 30.844 30.844 33.039 -2.196 RESID 3 (K): H 7.826 7.826 8.183 -0.357 RESID 4 (W): HA 4.201 4.201 4.383 -0.182 RESID 4 (W): CA 58.893 58.893 59.563 -0.670 RESID 4 (W): CB 28.804 28.804 29.312 -0.508 RESID 4 (W): H 7.838 7.838 8.906 -1.068 RESID 5 (G): CA 46.488 46.488 46.901 -0.413 RESID 5 (G): H 8.877 8.877 8.797 0.080 RESID 6 (K): HA 4.300 4.300 4.027 0.273 RESID 6 (K): CA 57.358 57.358 59.576 -2.218 RESID 6 (K): CB 31.401 31.401 32.346 -0.945 RESID 6 (K): H 7.740 7.740 7.478 0.262 RESID 7 (L): HA 4.154 4.154 4.023 0.131 RESID 7 (L): CA 57.363 57.363 57.858 -0.496 RESID 7 (L): CB 40.803 40.803 42.223 -1.420 RESID 7 (L): H 7.839 7.839 7.633 0.206 RESID 8 (F): HA 4.357 4.357 4.084 0.273 RESID 8 (F): CA 59.586 59.586 62.481 -2.895 RESID 8 (F): CB 37.549 37.549 38.661 -1.112 RESID 8 (F): H 8.404 8.404 8.851 -0.447 RESID 9 (S): HA 4.083 4.083 4.122 -0.039 RESID 9 (S): CA 61.080 61.080 62.056 -0.976 RESID 9 (S): CB 61.641 61.641 63.163 -1.522 RESID 9 (S): H 8.415 8.415 8.652 -0.237 RESID 10 (T): HA 3.917 3.917 3.873 0.044 RESID 10 (T): CA 66.484 66.484 66.757 -0.273 RESID 10 (T): CB 67.412 67.412 68.644 -1.232 RESID 10 (T): H 8.018 8.018 8.131 -0.113 RESID 11 (A): HA 3.934 3.934 3.983 -0.049 RESID 11 (A): CA 55.007 55.007 55.417 -0.410 RESID 11 (A): CB 17.260 17.260 18.027 -0.767 RESID 11 (A): H 8.542 8.542 8.189 0.353 RESID 12 (K): HA 3.881 3.881 3.884 -0.003 RESID 12 (K): CA 59.642 59.642 59.736 -0.094 RESID 12 (K): CB 31.467 31.467 32.389 -0.922 RESID 12 (K): H 8.133 8.133 8.116 0.017 RESID 13 (K): HA 4.031 4.031 4.020 0.011 RESID 13 (K): CA 58.983 58.983 59.836 -0.853 RESID 13 (K): CB 31.582 31.582 32.387 -0.805 RESID 13 (K): H 7.631 7.631 8.143 -0.512 RESID 14 (L): HA 4.017 4.017 3.905 0.112 RESID 14 (L): CA 56.984 56.984 57.922 -0.938 RESID 14 (L): CB 40.832 40.832 41.912 -1.080 RESID 14 (L): H 8.232 8.232 8.084 0.148 RESID 15 (Y): HA 4.070 4.070 3.919 0.151 RESID 15 (Y): CA 60.638 60.638 62.248 -1.610 RESID 15 (Y): CB 37.784 37.784 38.318 -0.534 RESID 15 (Y): H 8.489 8.489 8.466 0.023 RESID 16 (K): HA 3.693 3.693 3.974 -0.281 RESID 16 (K): CA 58.894 58.894 58.890 0.004 RESID 16 (K): CB 31.410 31.410 32.032 -0.622 RESID 16 (K): H 7.959 7.959 8.298 -0.339 RESID 17 (K): HA 4.075 4.075 3.999 0.076 RESID 17 (K): CA 57.774 57.774 59.584 -1.810 RESID 17 (K): CB 31.147 31.147 32.304 -1.157 RESID 17 (K): H 7.862 7.862 8.550 -0.688 RESID 18 (G): CA 46.154 46.154 46.745 -0.591 RESID 18 (G): H 8.651 8.651 8.346 0.305 RESID 19 (K): HA 3.785 3.785 3.872 -0.087 RESID 19 (K): CA 58.338 58.338 59.237 -0.899 RESID 19 (K): CB 30.830 30.830 32.502 -1.672 RESID 19 (K): H 8.271 8.271 7.882 0.389 RESID 20 (K): HA 4.050 4.050 4.073 -0.023 RESID 20 (K): CA 57.838 57.838 58.806 -0.968 RESID 20 (K): CB 32.276 32.276 31.585 0.691 RESID 20 (K): H 7.559 7.559 8.010 -0.451 RESID 21 (L): HA 4.086 4.086 4.372 -0.286 RESID 21 (L): CA 55.837 55.837 55.958 -0.121 RESID 21 (L): CB 41.056 41.056 42.120 -1.064 RESID 21 (L): H 7.925 7.925 7.727 0.198 RESID 22 (S): HA 3.621 3.621 4.337 -0.716 RESID 22 (S): CA 59.577 59.577 61.658 -2.081 RESID 22 (S): CB 62.318 62.318 63.042 -0.724 RESID 22 (S): H 7.693 7.693 8.209 -0.516 RESID 23 (K): HA 4.264 4.264 4.083 0.181 RESID 23 (K): CA 55.364 55.364 57.412 -2.048 RESID 23 (K): CB 31.593 31.593 32.010 -0.417 RESID 23 (K): H 7.301 7.301 7.504 -0.203 RESID 24 (N): HA 4.616 4.616 4.621 -0.005 RESID 24 (N): CB 39.031 39.031 39.602 -0.571 RESID 24 (N): H 8.064 8.064 7.945 0.119 RESID 25 (K): HA 4.124 4.124 4.292 -0.168 RESID 25 (K): CA 57.639 57.639 58.462 -0.823 RESID 25 (K): CB 31.461 31.461 32.208 -0.747 RESID 25 (K): H 8.776 8.776 8.676 0.100 RESID 26 (N): HA 4.729 4.729 4.423 0.306 RESID 26 (N): CB 37.573 37.573 38.152 -0.579 RESID 26 (N): H 8.638 8.638 8.607 0.031 RESID 27 (F): HA 4.218 4.218 4.197 0.021 RESID 27 (F): CA 60.324 60.324 62.343 -2.019 RESID 27 (F): CB 38.388 38.388 39.160 -0.772 RESID 27 (F): H 8.384 8.384 7.811 0.573 RESID 28 (K): HA 3.827 3.827 4.002 -0.175 RESID 28 (K): CA 59.201 59.201 59.525 -0.324 RESID 28 (K): CB 31.714 31.714 31.607 0.107 RESID 28 (K): H 8.193 8.193 7.682 0.511 RESID 29 (K): HA 3.993 3.993 4.038 -0.045 RESID 29 (K): CA 58.571 58.571 59.594 -1.023 RESID 29 (K): CB 31.191 31.191 32.427 -1.236 RESID 29 (K): H 7.824 7.824 7.932 -0.108 RESID 30 (A): HA 4.074 4.074 4.036 0.038 RESID 30 (A): CA 54.300 54.300 55.091 -0.791 RESID 30 (A): CB 17.348 17.348 18.035 -0.687 RESID 30 (A): H 7.860 7.860 7.934 -0.074 RESID 31 (L): HA 3.970 3.970 3.877 0.093 RESID 31 (L): CA 56.494 56.494 58.108 -1.614 RESID 31 (L): CB 41.107 41.107 41.768 -0.661 RESID 31 (L): H 7.932 7.932 8.350 -0.418 RESID 32 (K): HA 3.905 3.905 3.877 0.028 RESID 32 (K): CA 58.880 58.880 59.933 -1.053 RESID 32 (K): CB 31.519 31.519 32.210 -0.691 RESID 32 (K): H 7.747 7.747 7.928 -0.181 RESID 33 (F): HA 4.389 4.389 4.072 0.317 RESID 33 (F): CA 59.657 59.657 61.249 -1.592 RESID 33 (F): CB 38.310 38.310 38.650 -0.340 RESID 33 (F): H 7.981 7.981 8.797 -0.816 RESID 34 (G): CA 46.646 46.646 46.957 -0.311 RESID 34 (G): H 8.838 8.838 8.523 0.315 RESID 35 (K): HA 3.861 3.861 3.867 -0.006 RESID 35 (K): CA 59.239 59.239 59.797 -0.559 RESID 35 (K): CB 30.845 30.845 32.550 -1.705 RESID 35 (K): H 8.331 8.331 8.503 -0.172 RESID 36 (Q): HA 3.986 3.986 4.020 -0.034 RESID 36 (Q): CA 57.558 57.558 58.866 -1.308 RESID 36 (Q): CB 27.359 27.359 28.390 -1.030 RESID 36 (Q): H 7.578 7.578 8.235 -0.657 RESID 37 (L): HA 3.892 3.892 3.941 -0.049 RESID 37 (L): CA 57.057 57.057 58.099 -1.042 RESID 37 (L): CB 40.606 40.606 41.910 -1.304 RESID 37 (L): H 7.993 7.993 8.167 -0.174 RESID 38 (A): HA 3.948 3.948 4.141 -0.193 RESID 38 (A): CA 53.266 53.266 54.301 -1.035 RESID 38 (A): CB 17.604 17.604 18.468 -0.864 RESID 38 (A): H 7.994 7.994 8.004 -0.010 RESID 39 (K): HA 4.044 4.044 4.065 -0.021 RESID 39 (K): CA 57.467 57.467 58.383 -0.916 RESID 39 (K): CB 32.274 32.274 32.797 -0.523 RESID 39 (K): H 7.355 7.355 7.986 -0.631 RESID 40 (N): HA 4.746 4.746 4.545 0.201 RESID 40 (N): CB 39.205 39.205 39.442 -0.237 RESID 40 (N): H 7.816 7.816 7.975 -0.159 N HA C CA CB H RESID 3 (K): ----- -0.070 ----- -1.037 -2.196 -0.357 RESID 4 (W): ----- -0.182 ----- -0.670 -0.508 -1.068 RESID 5 (G): ----- ----- ----- -0.413 ----- 0.080 RESID 6 (K): ----- 0.273 ----- -2.218 -0.945 0.262 RESID 7 (L): ----- 0.131 ----- -0.496 -1.420 0.206 RESID 8 (F): ----- 0.273 ----- -2.895 -1.112 -0.447 RESID 9 (S): ----- -0.039 ----- -0.976 -1.522 -0.237 RESID 10 (T): ----- 0.044 ----- -0.273 -1.232 -0.113 RESID 11 (A): ----- -0.049 ----- -0.410 -0.767 0.353 RESID 12 (K): ----- -0.003 ----- -0.094 -0.922 0.017 RESID 13 (K): ----- 0.011 ----- -0.853 -0.805 -0.512 RESID 14 (L): ----- 0.112 ----- -0.938 -1.080 0.148 RESID 15 (Y): ----- 0.151 ----- -1.610 -0.534 0.023 RESID 16 (K): ----- -0.281 ----- 0.004 -0.622 -0.339 RESID 17 (K): ----- 0.076 ----- -1.810 -1.157 -0.688 RESID 18 (G): ----- ----- ----- -0.591 ----- 0.305 RESID 19 (K): ----- -0.087 ----- -0.899 -1.672 0.389 RESID 20 (K): ----- -0.023 ----- -0.968 0.691 -0.451 RESID 21 (L): ----- -0.286 ----- -0.121 -1.064 0.198 RESID 22 (S): ----- -0.716 ----- -2.081 -0.724 -0.516 RESID 23 (K): ----- 0.181 ----- -2.048 -0.417 -0.203 RESID 24 (N): ----- -0.005 ----- ----- -0.571 0.119 RESID 25 (K): ----- -0.168 ----- -0.823 -0.747 0.100 RESID 26 (N): ----- 0.306 ----- ----- -0.579 0.031 RESID 27 (F): ----- 0.021 ----- -2.019 -0.772 0.573 RESID 28 (K): ----- -0.175 ----- -0.324 0.107 0.511 RESID 29 (K): ----- -0.045 ----- -1.023 -1.236 -0.108 RESID 30 (A): ----- 0.038 ----- -0.791 -0.687 -0.074 RESID 31 (L): ----- 0.093 ----- -1.614 -0.661 -0.418 RESID 32 (K): ----- 0.028 ----- -1.053 -0.691 -0.181 RESID 33 (F): ----- 0.317 ----- -1.592 -0.340 -0.816 RESID 34 (G): ----- ----- ----- -0.311 ----- 0.315 RESID 35 (K): ----- -0.006 ----- -0.559 -1.705 -0.172 RESID 36 (Q): ----- -0.034 ----- -1.308 -1.030 -0.657 RESID 37 (L): ----- -0.049 ----- -1.042 -1.304 -0.174 RESID 38 (A): ----- -0.193 ----- -1.035 -0.864 -0.010 RESID 39 (K): ----- -0.021 ----- -0.916 -0.523 -0.631 RESID 40 (N): ----- 0.201 ----- ----- -0.237 -0.159 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 42 Average Difference: -0.004 +/- 0.187 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: 1.207 ppm Count: 36 Average Difference: 0.992 +/- 0.698 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 36 Average Difference: 0.840 +/- 0.528 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 39 Average Difference: 0.108 +/- 0.390 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.455 -0.102 RESID 2 (F): CA 57.364 57.364 57.248 0.116 RESID 2 (F): CB 38.971 38.971 41.251 -2.280 RESID 2 (F): H 9.104 9.104 8.479 0.625 RESID 3 (K): HA 4.325 4.325 4.293 0.032 RESID 3 (K): CA 54.103 54.103 55.903 -1.800 RESID 3 (K): CB 30.844 30.844 31.764 -0.920 RESID 3 (K): H 7.826 7.826 8.563 -0.737 RESID 4 (W): HA 4.201 4.201 4.602 -0.401 RESID 4 (W): CA 58.893 58.893 59.645 -0.752 RESID 4 (W): CB 28.804 28.804 29.570 -0.766 RESID 4 (W): H 7.838 7.838 8.503 -0.665 RESID 5 (G): CA 46.488 46.488 47.081 -0.593 RESID 5 (G): H 8.877 8.877 8.796 0.081 RESID 6 (K): HA 4.300 4.300 4.132 0.168 RESID 6 (K): CA 57.358 57.358 59.281 -1.923 RESID 6 (K): CB 31.401 31.401 32.276 -0.875 RESID 6 (K): H 7.740 7.740 8.254 -0.514 RESID 7 (L): HA 4.154 4.154 4.000 0.154 RESID 7 (L): CA 57.363 57.363 57.849 -0.486 RESID 7 (L): CB 40.803 40.803 42.132 -1.329 RESID 7 (L): H 7.839 7.839 7.513 0.326 RESID 8 (F): HA 4.357 4.357 3.993 0.364 RESID 8 (F): CA 59.586 59.586 62.837 -3.251 RESID 8 (F): CB 37.549 37.549 39.000 -1.451 RESID 8 (F): H 8.404 8.404 8.799 -0.395 RESID 9 (S): HA 4.083 4.083 4.092 -0.009 RESID 9 (S): CA 61.080 61.080 62.045 -0.965 RESID 9 (S): CB 61.641 61.641 63.115 -1.474 RESID 9 (S): H 8.415 8.415 8.725 -0.310 RESID 10 (T): HA 3.917 3.917 3.865 0.052 RESID 10 (T): CA 66.484 66.484 66.984 -0.500 RESID 10 (T): CB 67.412 67.412 68.790 -1.378 RESID 10 (T): H 8.018 8.018 8.184 -0.166 RESID 11 (A): HA 3.934 3.934 3.984 -0.050 RESID 11 (A): CA 55.007 55.007 55.256 -0.249 RESID 11 (A): CB 17.260 17.260 17.981 -0.721 RESID 11 (A): H 8.542 8.542 8.336 0.206 RESID 12 (K): HA 3.881 3.881 4.034 -0.153 RESID 12 (K): CA 59.642 59.642 59.647 -0.005 RESID 12 (K): CB 31.467 31.467 32.485 -1.018 RESID 12 (K): H 8.133 8.133 8.268 -0.135 RESID 13 (K): HA 4.031 4.031 4.080 -0.049 RESID 13 (K): CA 58.983 58.983 59.655 -0.672 RESID 13 (K): CB 31.582 31.582 32.319 -0.737 RESID 13 (K): H 7.631 7.631 8.061 -0.430 RESID 14 (L): HA 4.017 4.017 3.939 0.078 RESID 14 (L): CA 56.984 56.984 57.827 -0.843 RESID 14 (L): CB 40.832 40.832 41.985 -1.153 RESID 14 (L): H 8.232 8.232 8.138 0.094 RESID 15 (Y): HA 4.070 4.070 3.978 0.092 RESID 15 (Y): CA 60.638 60.638 61.633 -0.994 RESID 15 (Y): CB 37.784 37.784 38.154 -0.370 RESID 15 (Y): H 8.489 8.489 8.281 0.208 RESID 16 (K): HA 3.693 3.693 3.616 0.077 RESID 16 (K): CA 58.894 58.894 60.185 -1.291 RESID 16 (K): CB 31.410 31.410 32.381 -0.971 RESID 16 (K): H 7.959 7.959 8.401 -0.442 RESID 17 (K): HA 4.075 4.075 3.991 0.084 RESID 17 (K): CA 57.774 57.774 59.440 -1.666 RESID 17 (K): CB 31.147 31.147 32.055 -0.908 RESID 17 (K): H 7.862 7.862 8.325 -0.463 RESID 18 (G): CA 46.154 46.154 47.029 -0.875 RESID 18 (G): H 8.651 8.651 8.089 0.562 RESID 19 (K): HA 3.785 3.785 3.859 -0.074 RESID 19 (K): CA 58.338 58.338 59.523 -1.185 RESID 19 (K): CB 30.830 30.830 32.075 -1.245 RESID 19 (K): H 8.271 8.271 7.753 0.518 RESID 20 (K): HA 4.050 4.050 3.978 0.072 RESID 20 (K): CA 57.838 57.838 59.637 -1.799 RESID 20 (K): CB 32.276 32.276 32.406 -0.130 RESID 20 (K): H 7.559 7.559 7.820 -0.261 RESID 21 (L): HA 4.086 4.086 4.240 -0.154 RESID 21 (L): CA 55.837 55.837 56.394 -0.557 RESID 21 (L): CB 41.056 41.056 42.339 -1.283 RESID 21 (L): H 7.925 7.925 7.983 -0.058 RESID 22 (S): HA 3.621 3.621 4.371 -0.750 RESID 22 (S): CA 59.577 59.577 60.002 -0.425 RESID 22 (S): CB 62.318 62.318 63.406 -1.087 RESID 22 (S): H 7.693 7.693 7.710 -0.017 RESID 23 (K): HA 4.264 4.264 4.194 0.070 RESID 23 (K): CA 55.364 55.364 57.973 -2.609 RESID 23 (K): CB 31.593 31.593 33.032 -1.439 RESID 23 (K): H 7.301 7.301 8.024 -0.723 RESID 24 (N): HA 4.616 4.616 4.897 -0.281 RESID 24 (N): CB 39.031 39.031 40.312 -1.281 RESID 24 (N): H 8.064 8.064 7.974 0.090 RESID 25 (K): HA 4.124 4.124 4.311 -0.187 RESID 25 (K): CA 57.639 57.639 57.737 -0.098 RESID 25 (K): CB 31.461 31.461 32.420 -0.959 RESID 25 (K): H 8.776 8.776 8.854 -0.078 RESID 26 (N): HA 4.729 4.729 4.510 0.219 RESID 26 (N): CB 37.573 37.573 38.050 -0.477 RESID 26 (N): H 8.638 8.638 8.586 0.052 RESID 27 (F): HA 4.218 4.218 4.176 0.042 RESID 27 (F): CA 60.324 60.324 61.251 -0.927 RESID 27 (F): CB 38.388 38.388 38.820 -0.432 RESID 27 (F): H 8.384 8.384 8.282 0.102 RESID 28 (K): HA 3.827 3.827 3.171 0.656 RESID 28 (K): CA 59.201 59.201 58.725 0.476 RESID 28 (K): CB 31.714 31.714 31.561 0.153 RESID 28 (K): H 8.193 8.193 7.556 0.637 RESID 29 (K): HA 3.993 3.993 3.945 0.048 RESID 29 (K): CA 58.571 58.571 59.341 -0.770 RESID 29 (K): CB 31.191 31.191 32.276 -1.085 RESID 29 (K): H 7.824 7.824 7.781 0.043 RESID 30 (A): HA 4.074 4.074 4.158 -0.084 RESID 30 (A): CA 54.300 54.300 55.188 -0.888 RESID 30 (A): CB 17.348 17.348 18.193 -0.845 RESID 30 (A): H 7.860 7.860 8.093 -0.233 RESID 31 (L): HA 3.970 3.970 3.918 0.052 RESID 31 (L): CA 56.494 56.494 57.986 -1.492 RESID 31 (L): CB 41.107 41.107 41.545 -0.438 RESID 31 (L): H 7.932 7.932 7.904 0.028 RESID 32 (K): HA 3.905 3.905 3.822 0.083 RESID 32 (K): CA 58.880 58.880 59.940 -1.060 RESID 32 (K): CB 31.519 31.519 32.182 -0.663 RESID 32 (K): H 7.747 7.747 7.846 -0.099 RESID 33 (F): HA 4.389 4.389 4.133 0.256 RESID 33 (F): CA 59.657 59.657 60.333 -0.676 RESID 33 (F): CB 38.310 38.310 38.543 -0.233 RESID 33 (F): H 7.981 7.981 8.604 -0.623 RESID 34 (G): CA 46.646 46.646 46.946 -0.300 RESID 34 (G): H 8.838 8.838 8.719 0.119 RESID 35 (K): HA 3.861 3.861 3.930 -0.069 RESID 35 (K): CA 59.239 59.239 59.665 -0.426 RESID 35 (K): CB 30.845 30.845 32.269 -1.424 RESID 35 (K): H 8.331 8.331 8.349 -0.018 RESID 36 (Q): HA 3.986 3.986 4.039 -0.053 RESID 36 (Q): CA 57.558 57.558 58.665 -1.107 RESID 36 (Q): CB 27.359 27.359 28.651 -1.292 RESID 36 (Q): H 7.578 7.578 7.850 -0.272 RESID 37 (L): HA 3.892 3.892 4.000 -0.108 RESID 37 (L): CA 57.057 57.057 57.647 -0.590 RESID 37 (L): CB 40.606 40.606 41.810 -1.204 RESID 37 (L): H 7.993 7.993 7.865 0.128 RESID 38 (A): HA 3.948 3.948 3.965 -0.017 RESID 38 (A): CA 53.266 53.266 54.895 -1.629 RESID 38 (A): CB 17.604 17.604 18.028 -0.424 RESID 38 (A): H 7.994 7.994 8.483 -0.489 RESID 39 (K): HA 4.044 4.044 4.016 0.028 RESID 39 (K): CA 57.467 57.467 58.413 -0.946 RESID 39 (K): CB 32.274 32.274 32.041 0.233 RESID 39 (K): H 7.355 7.355 8.014 -0.659 RESID 40 (N): HA 4.746 4.746 4.482 0.264 RESID 40 (N): CB 39.205 39.205 39.117 0.088 RESID 40 (N): H 7.816 7.816 7.601 0.215 N HA C CA CB H RESID 3 (K): ----- 0.032 ----- -1.800 -0.920 -0.737 RESID 4 (W): ----- -0.401 ----- -0.752 -0.766 -0.665 RESID 5 (G): ----- ----- ----- -0.593 ----- 0.081 RESID 6 (K): ----- 0.168 ----- -1.923 -0.875 -0.514 RESID 7 (L): ----- 0.154 ----- -0.486 -1.329 0.326 RESID 8 (F): ----- 0.364 ----- -3.251 -1.451 -0.395 RESID 9 (S): ----- -0.009 ----- -0.965 -1.474 -0.310 RESID 10 (T): ----- 0.052 ----- -0.500 -1.378 -0.166 RESID 11 (A): ----- -0.050 ----- -0.249 -0.721 0.206 RESID 12 (K): ----- -0.153 ----- -0.005 -1.018 -0.135 RESID 13 (K): ----- -0.049 ----- -0.672 -0.737 -0.430 RESID 14 (L): ----- 0.078 ----- -0.843 -1.153 0.094 RESID 15 (Y): ----- 0.092 ----- -0.994 -0.370 0.208 RESID 16 (K): ----- 0.077 ----- -1.291 -0.971 -0.442 RESID 17 (K): ----- 0.084 ----- -1.666 -0.908 -0.463 RESID 18 (G): ----- ----- ----- -0.875 ----- 0.562 RESID 19 (K): ----- -0.074 ----- -1.185 -1.245 0.518 RESID 20 (K): ----- 0.072 ----- -1.799 -0.130 -0.261 RESID 21 (L): ----- -0.154 ----- -0.557 -1.283 -0.058 RESID 22 (S): ----- -0.750 ----- -0.425 -1.087 -0.017 RESID 23 (K): ----- 0.070 ----- -2.609 -1.439 -0.723 RESID 24 (N): ----- -0.281 ----- ----- -1.281 0.090 RESID 25 (K): ----- -0.187 ----- -0.098 -0.959 -0.078 RESID 26 (N): ----- 0.219 ----- ----- -0.477 0.052 RESID 27 (F): ----- 0.042 ----- -0.927 -0.432 0.102 RESID 28 (K): ----- 0.656 ----- 0.476 0.153 0.637 RESID 29 (K): ----- 0.048 ----- -0.770 -1.085 0.043 RESID 30 (A): ----- -0.084 ----- -0.888 -0.845 -0.233 RESID 31 (L): ----- 0.052 ----- -1.492 -0.438 0.028 RESID 32 (K): ----- 0.083 ----- -1.060 -0.663 -0.099 RESID 33 (F): ----- 0.256 ----- -0.676 -0.233 -0.623 RESID 34 (G): ----- ----- ----- -0.300 ----- 0.119 RESID 35 (K): ----- -0.069 ----- -0.426 -1.424 -0.018 RESID 36 (Q): ----- -0.053 ----- -1.107 -1.292 -0.272 RESID 37 (L): ----- -0.108 ----- -0.590 -1.204 0.128 RESID 38 (A): ----- -0.017 ----- -1.629 -0.424 -0.489 RESID 39 (K): ----- 0.028 ----- -0.946 0.233 -0.659 RESID 40 (N): ----- 0.264 ----- ----- 0.088 0.215 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 42 Average Difference: -0.036 +/- 0.232 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: 1.189 ppm Count: 36 Average Difference: 0.938 +/- 0.741 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 36 Average Difference: 0.884 +/- 0.534 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 39 Average Difference: 0.096 +/- 0.372 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.855 -0.502 RESID 2 (F): CA 57.364 57.364 56.820 0.544 RESID 2 (F): CB 38.971 38.971 40.372 -1.401 RESID 2 (F): H 9.104 9.104 8.025 1.079 RESID 3 (K): HA 4.325 4.325 4.356 -0.031 RESID 3 (K): CA 54.103 54.103 56.018 -1.915 RESID 3 (K): CB 30.844 30.844 31.475 -0.631 RESID 3 (K): H 7.826 7.826 8.257 -0.431 RESID 4 (W): HA 4.201 4.201 4.424 -0.223 RESID 4 (W): CA 58.893 58.893 60.297 -1.404 RESID 4 (W): CB 28.804 28.804 29.792 -0.988 RESID 4 (W): H 7.838 7.838 8.200 -0.362 RESID 5 (G): CA 46.488 46.488 46.911 -0.423 RESID 5 (G): H 8.877 8.877 8.830 0.047 RESID 6 (K): HA 4.300 4.300 4.008 0.292 RESID 6 (K): CA 57.358 57.358 59.432 -2.074 RESID 6 (K): CB 31.401 31.401 32.396 -0.995 RESID 6 (K): H 7.740 7.740 7.418 0.322 RESID 7 (L): HA 4.154 4.154 3.907 0.247 RESID 7 (L): CA 57.363 57.363 57.652 -0.289 RESID 7 (L): CB 40.803 40.803 41.842 -1.039 RESID 7 (L): H 7.839 7.839 7.425 0.414 RESID 8 (F): HA 4.357 4.357 3.793 0.564 RESID 8 (F): CA 59.586 59.586 61.962 -2.376 RESID 8 (F): CB 37.549 37.549 38.395 -0.846 RESID 8 (F): H 8.404 8.404 8.397 0.007 RESID 9 (S): HA 4.083 4.083 4.093 -0.010 RESID 9 (S): CA 61.080 61.080 62.538 -1.458 RESID 9 (S): CB 61.641 61.641 63.145 -1.504 RESID 9 (S): H 8.415 8.415 8.607 -0.192 RESID 10 (T): HA 3.917 3.917 3.835 0.082 RESID 10 (T): CA 66.484 66.484 67.012 -0.528 RESID 10 (T): CB 67.412 67.412 68.746 -1.334 RESID 10 (T): H 8.018 8.018 8.082 -0.064 RESID 11 (A): HA 3.934 3.934 3.958 -0.024 RESID 11 (A): CA 55.007 55.007 55.331 -0.324 RESID 11 (A): CB 17.260 17.260 17.910 -0.650 RESID 11 (A): H 8.542 8.542 8.270 0.272 RESID 12 (K): HA 3.881 3.881 3.831 0.050 RESID 12 (K): CA 59.642 59.642 59.632 0.010 RESID 12 (K): CB 31.467 31.467 32.392 -0.925 RESID 12 (K): H 8.133 8.133 7.902 0.231 RESID 13 (K): HA 4.031 4.031 4.049 -0.018 RESID 13 (K): CA 58.983 58.983 59.240 -0.258 RESID 13 (K): CB 31.582 31.582 32.175 -0.593 RESID 13 (K): H 7.631 7.631 7.989 -0.358 RESID 14 (L): HA 4.017 4.017 3.867 0.150 RESID 14 (L): CA 56.984 56.984 57.881 -0.897 RESID 14 (L): CB 40.832 40.832 42.022 -1.190 RESID 14 (L): H 8.232 8.232 8.213 0.019 RESID 15 (Y): HA 4.070 4.070 3.937 0.133 RESID 15 (Y): CA 60.638 60.638 61.983 -1.345 RESID 15 (Y): CB 37.784 37.784 38.395 -0.611 RESID 15 (Y): H 8.489 8.489 8.249 0.240 RESID 16 (K): HA 3.693 3.693 3.867 -0.174 RESID 16 (K): CA 58.894 58.894 60.440 -1.546 RESID 16 (K): CB 31.410 31.410 32.412 -1.002 RESID 16 (K): H 7.959 7.959 8.553 -0.594 RESID 17 (K): HA 4.075 4.075 4.028 0.047 RESID 17 (K): CA 57.774 57.774 59.422 -1.648 RESID 17 (K): CB 31.147 31.147 32.159 -1.012 RESID 17 (K): H 7.862 7.862 8.389 -0.527 RESID 18 (G): CA 46.154 46.154 47.211 -1.056 RESID 18 (G): H 8.651 8.651 8.014 0.637 RESID 19 (K): HA 3.785 3.785 4.320 -0.535 RESID 19 (K): CA 58.338 58.338 57.499 0.839 RESID 19 (K): CB 30.830 30.830 32.389 -1.559 RESID 19 (K): H 8.271 8.271 7.638 0.633 RESID 20 (K): HA 4.050 4.050 3.978 0.072 RESID 20 (K): CA 57.838 57.838 59.325 -1.487 RESID 20 (K): CB 32.276 32.276 32.320 -0.044 RESID 20 (K): H 7.559 7.559 8.200 -0.641 RESID 21 (L): HA 4.086 4.086 4.334 -0.248 RESID 21 (L): CA 55.837 55.837 56.256 -0.419 RESID 21 (L): CB 41.056 41.056 41.654 -0.598 RESID 21 (L): H 7.925 7.925 8.121 -0.196 RESID 22 (S): HA 3.621 3.621 4.258 -0.637 RESID 22 (S): CA 59.577 59.577 60.208 -0.631 RESID 22 (S): CB 62.318 62.318 63.314 -0.996 RESID 22 (S): H 7.693 7.693 7.298 0.395 RESID 23 (K): HA 4.264 4.264 4.063 0.201 RESID 23 (K): CA 55.364 55.364 58.671 -3.307 RESID 23 (K): CB 31.593 31.593 32.580 -0.987 RESID 23 (K): H 7.301 7.301 8.171 -0.870 RESID 24 (N): HA 4.616 4.616 5.006 -0.390 RESID 24 (N): CB 39.031 39.031 39.706 -0.675 RESID 24 (N): H 8.064 8.064 8.665 -0.601 RESID 25 (K): HA 4.124 4.124 4.317 -0.193 RESID 25 (K): CA 57.639 57.639 57.808 -0.169 RESID 25 (K): CB 31.461 31.461 32.666 -1.205 RESID 25 (K): H 8.776 8.776 7.861 0.915 RESID 26 (N): HA 4.729 4.729 4.691 0.038 RESID 26 (N): CB 37.573 37.573 38.272 -0.699 RESID 26 (N): H 8.638 8.638 8.069 0.569 RESID 27 (F): HA 4.218 4.218 4.101 0.117 RESID 27 (F): CA 60.324 60.324 62.191 -1.867 RESID 27 (F): CB 38.388 38.388 39.060 -0.673 RESID 27 (F): H 8.384 8.384 7.588 0.796 RESID 28 (K): HA 3.827 3.827 4.053 -0.226 RESID 28 (K): CA 59.201 59.201 60.356 -1.155 RESID 28 (K): CB 31.714 31.714 32.016 -0.302 RESID 28 (K): H 8.193 8.193 7.812 0.381 RESID 29 (K): HA 3.993 3.993 4.046 -0.053 RESID 29 (K): CA 58.571 58.571 59.160 -0.589 RESID 29 (K): CB 31.191 31.191 31.876 -0.685 RESID 29 (K): H 7.824 7.824 7.644 0.180 RESID 30 (A): HA 4.074 4.074 4.091 -0.017 RESID 30 (A): CA 54.300 54.300 55.056 -0.756 RESID 30 (A): CB 17.348 17.348 18.066 -0.718 RESID 30 (A): H 7.860 7.860 8.119 -0.259 RESID 31 (L): HA 3.970 3.970 3.961 0.009 RESID 31 (L): CA 56.494 56.494 58.132 -1.638 RESID 31 (L): CB 41.107 41.107 41.736 -0.629 RESID 31 (L): H 7.932 7.932 8.230 -0.298 RESID 32 (K): HA 3.905 3.905 3.907 -0.002 RESID 32 (K): CA 58.880 58.880 59.904 -1.024 RESID 32 (K): CB 31.519 31.519 32.173 -0.654 RESID 32 (K): H 7.747 7.747 7.930 -0.183 RESID 33 (F): HA 4.389 4.389 4.102 0.287 RESID 33 (F): CA 59.657 59.657 61.064 -1.407 RESID 33 (F): CB 38.310 38.310 38.637 -0.327 RESID 33 (F): H 7.981 7.981 8.804 -0.823 RESID 34 (G): CA 46.646 46.646 46.986 -0.340 RESID 34 (G): H 8.838 8.838 8.655 0.183 RESID 35 (K): HA 3.861 3.861 3.894 -0.033 RESID 35 (K): CA 59.239 59.239 60.138 -0.899 RESID 35 (K): CB 30.845 30.845 32.349 -1.504 RESID 35 (K): H 8.331 8.331 8.381 -0.050 RESID 36 (Q): HA 3.986 3.986 4.058 -0.072 RESID 36 (Q): CA 57.558 57.558 58.602 -1.044 RESID 36 (Q): CB 27.359 27.359 28.689 -1.330 RESID 36 (Q): H 7.578 7.578 7.948 -0.370 RESID 37 (L): HA 3.892 3.892 3.837 0.056 RESID 37 (L): CA 57.057 57.057 57.540 -0.483 RESID 37 (L): CB 40.606 40.606 41.127 -0.521 RESID 37 (L): H 7.993 7.993 8.101 -0.108 RESID 38 (A): HA 3.948 3.948 4.033 -0.085 RESID 38 (A): CA 53.266 53.266 54.748 -1.482 RESID 38 (A): CB 17.604 17.604 18.506 -0.902 RESID 38 (A): H 7.994 7.994 8.212 -0.218 RESID 39 (K): HA 4.044 4.044 4.038 0.006 RESID 39 (K): CA 57.467 57.467 58.611 -1.144 RESID 39 (K): CB 32.274 32.274 32.429 -0.155 RESID 39 (K): H 7.355 7.355 8.194 -0.839 RESID 40 (N): HA 4.746 4.746 4.789 -0.043 RESID 40 (N): CB 39.205 39.205 40.022 -0.817 RESID 40 (N): H 7.816 7.816 7.655 0.161 N HA C CA CB H RESID 2 (F): ----- -0.502 ----- 0.544 -1.401 1.079 RESID 3 (K): ----- -0.031 ----- -1.915 -0.631 -0.431 RESID 4 (W): ----- -0.223 ----- -1.404 -0.988 -0.362 RESID 5 (G): ----- ----- ----- -0.423 ----- 0.047 RESID 6 (K): ----- 0.292 ----- -2.074 -0.995 0.322 RESID 7 (L): ----- 0.247 ----- -0.289 -1.039 0.414 RESID 8 (F): ----- 0.564 ----- -2.376 -0.846 0.007 RESID 9 (S): ----- -0.010 ----- -1.458 -1.504 -0.192 RESID 10 (T): ----- 0.082 ----- -0.528 -1.334 -0.064 RESID 11 (A): ----- -0.024 ----- -0.324 -0.650 0.272 RESID 12 (K): ----- 0.050 ----- 0.010 -0.925 0.231 RESID 13 (K): ----- -0.018 ----- -0.258 -0.593 -0.358 RESID 14 (L): ----- 0.150 ----- -0.897 -1.190 0.019 RESID 15 (Y): ----- 0.133 ----- -1.345 -0.611 0.240 RESID 16 (K): ----- -0.174 ----- -1.546 -1.002 -0.594 RESID 17 (K): ----- 0.047 ----- -1.648 -1.012 -0.527 RESID 18 (G): ----- ----- ----- -1.056 ----- 0.637 RESID 19 (K): ----- -0.535 ----- 0.839 -1.559 0.633 RESID 20 (K): ----- 0.072 ----- -1.487 -0.044 -0.641 RESID 21 (L): ----- -0.248 ----- -0.419 -0.598 -0.196 RESID 22 (S): ----- -0.637 ----- -0.631 -0.996 0.395 RESID 23 (K): ----- 0.201 ----- -3.307 -0.987 -0.870 RESID 24 (N): ----- -0.390 ----- ----- -0.675 -0.601 RESID 25 (K): ----- -0.193 ----- -0.169 -1.205 0.915 RESID 26 (N): ----- 0.038 ----- ----- -0.699 0.569 RESID 27 (F): ----- 0.117 ----- -1.867 -0.673 0.796 RESID 28 (K): ----- -0.226 ----- -1.155 -0.302 0.381 RESID 29 (K): ----- -0.053 ----- -0.589 -0.685 0.180 RESID 30 (A): ----- -0.017 ----- -0.756 -0.718 -0.259 RESID 31 (L): ----- 0.009 ----- -1.638 -0.629 -0.298 RESID 32 (K): ----- -0.002 ----- -1.024 -0.654 -0.183 RESID 33 (F): ----- 0.287 ----- -1.407 -0.327 -0.823 RESID 34 (G): ----- ----- ----- -0.340 ----- 0.183 RESID 35 (K): ----- -0.033 ----- -0.899 -1.504 -0.050 RESID 36 (Q): ----- -0.072 ----- -1.044 -1.330 -0.370 RESID 37 (L): ----- 0.056 ----- -0.483 -0.521 -0.108 RESID 38 (A): ----- -0.085 ----- -1.482 -0.902 -0.218 RESID 39 (K): ----- 0.006 ----- -1.144 -0.155 -0.839 RESID 40 (N): ----- -0.043 ----- ----- -0.817 0.161 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 42 Average Difference: 0.003 +/- 0.244 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: 1.282 ppm Count: 36 Average Difference: 1.000 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 36 Average Difference: 0.853 +/- 0.372 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 39 Average Difference: 0.013 +/- 0.488 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.210 0.143 RESID 2 (F): CA 57.364 57.364 57.273 0.090 RESID 2 (F): CB 38.971 38.971 39.656 -0.685 RESID 2 (F): H 9.104 9.104 8.366 0.738 RESID 3 (K): HA 4.325 4.325 4.171 0.154 RESID 3 (K): CA 54.103 54.103 55.172 -1.069 RESID 3 (K): CB 30.844 30.844 31.543 -0.699 RESID 3 (K): H 7.826 7.826 7.563 0.263 RESID 4 (W): HA 4.201 4.201 4.598 -0.397 RESID 4 (W): CA 58.893 58.893 59.306 -0.413 RESID 4 (W): CB 28.804 28.804 29.360 -0.556 RESID 4 (W): H 7.838 7.838 8.698 -0.860 RESID 5 (G): CA 46.488 46.488 46.914 -0.426 RESID 5 (G): H 8.877 8.877 8.788 0.089 RESID 6 (K): HA 4.300 4.300 4.067 0.233 RESID 6 (K): CA 57.358 57.358 59.466 -2.108 RESID 6 (K): CB 31.401 31.401 32.269 -0.868 RESID 6 (K): H 7.740 7.740 7.338 0.402 RESID 7 (L): HA 4.154 4.154 4.092 0.062 RESID 7 (L): CA 57.363 57.363 58.035 -0.672 RESID 7 (L): CB 40.803 40.803 42.341 -1.538 RESID 7 (L): H 7.839 7.839 7.732 0.107 RESID 8 (F): HA 4.357 4.357 4.102 0.255 RESID 8 (F): CA 59.586 59.586 62.447 -2.861 RESID 8 (F): CB 37.549 37.549 38.707 -1.158 RESID 8 (F): H 8.404 8.404 8.886 -0.482 RESID 9 (S): HA 4.083 4.083 4.148 -0.065 RESID 9 (S): CA 61.080 61.080 61.924 -0.844 RESID 9 (S): CB 61.641 61.641 63.024 -1.383 RESID 9 (S): H 8.415 8.415 8.767 -0.352 RESID 10 (T): HA 3.917 3.917 3.973 -0.056 RESID 10 (T): CA 66.484 66.484 66.489 -0.005 RESID 10 (T): CB 67.412 67.412 68.298 -0.886 RESID 10 (T): H 8.018 8.018 8.198 -0.180 RESID 11 (A): HA 3.934 3.934 4.010 -0.076 RESID 11 (A): CA 55.007 55.007 55.299 -0.292 RESID 11 (A): CB 17.260 17.260 18.152 -0.892 RESID 11 (A): H 8.542 8.542 8.297 0.245 RESID 12 (K): HA 3.881 3.881 3.942 -0.061 RESID 12 (K): CA 59.642 59.642 59.781 -0.139 RESID 12 (K): CB 31.467 31.467 32.463 -0.996 RESID 12 (K): H 8.133 8.133 8.113 0.020 RESID 13 (K): HA 4.031 4.031 4.044 -0.013 RESID 13 (K): CA 58.983 58.983 59.661 -0.678 RESID 13 (K): CB 31.582 31.582 32.267 -0.685 RESID 13 (K): H 7.631 7.631 8.063 -0.432 RESID 14 (L): HA 4.017 4.017 3.911 0.106 RESID 14 (L): CA 56.984 56.984 57.998 -1.014 RESID 14 (L): CB 40.832 40.832 41.934 -1.101 RESID 14 (L): H 8.232 8.232 8.186 0.046 RESID 15 (Y): HA 4.070 4.070 3.912 0.158 RESID 15 (Y): CA 60.638 60.638 62.247 -1.609 RESID 15 (Y): CB 37.784 37.784 38.283 -0.499 RESID 15 (Y): H 8.489 8.489 8.480 0.009 RESID 16 (K): HA 3.693 3.693 3.786 -0.093 RESID 16 (K): CA 58.894 58.894 60.396 -1.502 RESID 16 (K): CB 31.410 31.410 32.379 -0.969 RESID 16 (K): H 7.959 7.959 8.523 -0.564 RESID 17 (K): HA 4.075 4.075 3.906 0.169 RESID 17 (K): CA 57.774 57.774 59.714 -1.940 RESID 17 (K): CB 31.147 31.147 32.298 -1.151 RESID 17 (K): H 7.862 7.862 8.305 -0.443 RESID 18 (G): CA 46.154 46.154 47.051 -0.897 RESID 18 (G): H 8.651 8.651 8.295 0.356 RESID 19 (K): HA 3.785 3.785 3.812 -0.027 RESID 19 (K): CA 58.338 58.338 58.905 -0.567 RESID 19 (K): CB 30.830 30.830 32.052 -1.222 RESID 19 (K): H 8.271 8.271 7.936 0.335 RESID 20 (K): HA 4.050 4.050 3.972 0.078 RESID 20 (K): CA 57.838 57.838 59.386 -1.548 RESID 20 (K): CB 32.276 32.276 32.410 -0.134 RESID 20 (K): H 7.559 7.559 8.094 -0.535 RESID 21 (L): HA 4.086 4.086 4.251 -0.165 RESID 21 (L): CA 55.837 55.837 56.204 -0.367 RESID 21 (L): CB 41.056 41.056 40.803 0.252 RESID 21 (L): H 7.925 7.925 8.508 -0.583 RESID 22 (S): HA 3.621 3.621 4.371 -0.750 RESID 22 (S): CA 59.577 59.577 59.596 -0.019 RESID 22 (S): CB 62.318 62.318 62.636 -0.318 RESID 22 (S): H 7.693 7.693 7.771 -0.078 RESID 23 (K): HA 4.264 4.264 4.005 0.259 RESID 23 (K): CA 55.364 55.364 58.085 -2.721 RESID 23 (K): CB 31.593 31.593 31.985 -0.392 RESID 23 (K): H 7.301 7.301 7.498 -0.197 RESID 24 (N): HA 4.616 4.616 4.797 -0.181 RESID 24 (N): CB 39.031 39.031 39.343 -0.312 RESID 24 (N): H 8.064 8.064 7.550 0.514 RESID 25 (K): HA 4.124 4.124 4.010 0.114 RESID 25 (K): CA 57.639 57.639 59.346 -1.707 RESID 25 (K): CB 31.461 31.461 32.084 -0.623 RESID 25 (K): H 8.776 8.776 8.683 0.093 RESID 26 (N): HA 4.729 4.729 4.419 0.310 RESID 26 (N): CB 37.573 37.573 37.983 -0.410 RESID 26 (N): H 8.638 8.638 8.232 0.406 RESID 27 (F): HA 4.218 4.218 4.349 -0.131 RESID 27 (F): CA 60.324 60.324 61.389 -1.065 RESID 27 (F): CB 38.388 38.388 38.979 -0.591 RESID 27 (F): H 8.384 8.384 7.909 0.475 RESID 28 (K): HA 3.827 3.827 3.086 0.741 RESID 28 (K): CA 59.201 59.201 59.512 -0.311 RESID 28 (K): CB 31.714 31.714 31.933 -0.219 RESID 28 (K): H 8.193 8.193 7.754 0.439 RESID 29 (K): HA 3.993 3.993 4.021 -0.028 RESID 29 (K): CA 58.571 58.571 59.284 -0.713 RESID 29 (K): CB 31.191 31.191 32.578 -1.387 RESID 29 (K): H 7.824 7.824 8.330 -0.506 RESID 30 (A): HA 4.074 4.074 4.163 -0.089 RESID 30 (A): CA 54.300 54.300 55.076 -0.776 RESID 30 (A): CB 17.348 17.348 18.165 -0.817 RESID 30 (A): H 7.860 7.860 7.804 0.056 RESID 31 (L): HA 3.970 3.970 4.054 -0.084 RESID 31 (L): CA 56.494 56.494 57.900 -1.406 RESID 31 (L): CB 41.107 41.107 41.676 -0.569 RESID 31 (L): H 7.932 7.932 7.977 -0.045 RESID 32 (K): HA 3.905 3.905 3.857 0.048 RESID 32 (K): CA 58.880 58.880 59.830 -0.950 RESID 32 (K): CB 31.519 31.519 32.104 -0.585 RESID 32 (K): H 7.747 7.747 7.803 -0.056 RESID 33 (F): HA 4.389 4.389 4.164 0.225 RESID 33 (F): CA 59.657 59.657 60.891 -1.234 RESID 33 (F): CB 38.310 38.310 38.642 -0.332 RESID 33 (F): H 7.981 7.981 8.711 -0.730 RESID 34 (G): CA 46.646 46.646 47.080 -0.434 RESID 34 (G): H 8.838 8.838 8.411 0.427 RESID 35 (K): HA 3.861 3.861 3.984 -0.123 RESID 35 (K): CA 59.239 59.239 59.376 -0.137 RESID 35 (K): CB 30.845 30.845 32.330 -1.485 RESID 35 (K): H 8.331 8.331 8.177 0.154 RESID 36 (Q): HA 3.986 3.986 4.003 -0.017 RESID 36 (Q): CA 57.558 57.558 58.730 -1.172 RESID 36 (Q): CB 27.359 27.359 28.659 -1.300 RESID 36 (Q): H 7.578 7.578 7.845 -0.267 RESID 37 (L): HA 3.892 3.892 3.924 -0.032 RESID 37 (L): CA 57.057 57.057 57.641 -0.584 RESID 37 (L): CB 40.606 40.606 41.748 -1.141 RESID 37 (L): H 7.993 7.993 8.034 -0.041 RESID 38 (A): HA 3.948 3.948 3.989 -0.041 RESID 38 (A): CA 53.266 53.266 54.688 -1.421 RESID 38 (A): CB 17.604 17.604 18.105 -0.501 RESID 38 (A): H 7.994 7.994 7.949 0.045 RESID 39 (K): HA 4.044 4.044 4.027 0.017 RESID 39 (K): CA 57.467 57.467 58.385 -0.918 RESID 39 (K): CB 32.274 32.274 32.354 -0.080 RESID 39 (K): H 7.355 7.355 8.115 -0.760 RESID 40 (N): HA 4.746 4.746 4.464 0.282 RESID 40 (N): CB 39.205 39.205 39.064 0.141 RESID 40 (N): H 7.816 7.816 7.633 0.183 N HA C CA CB H RESID 3 (K): ----- 0.154 ----- -1.069 -0.699 0.263 RESID 4 (W): ----- -0.397 ----- -0.413 -0.556 -0.860 RESID 5 (G): ----- ----- ----- -0.426 ----- 0.089 RESID 6 (K): ----- 0.233 ----- -2.108 -0.868 0.402 RESID 7 (L): ----- 0.062 ----- -0.672 -1.538 0.107 RESID 8 (F): ----- 0.255 ----- -2.861 -1.158 -0.482 RESID 9 (S): ----- -0.065 ----- -0.844 -1.383 -0.352 RESID 10 (T): ----- -0.056 ----- -0.005 -0.886 -0.180 RESID 11 (A): ----- -0.076 ----- -0.292 -0.892 0.245 RESID 12 (K): ----- -0.061 ----- -0.139 -0.996 0.020 RESID 13 (K): ----- -0.013 ----- -0.678 -0.685 -0.432 RESID 14 (L): ----- 0.106 ----- -1.014 -1.101 0.046 RESID 15 (Y): ----- 0.158 ----- -1.609 -0.499 0.009 RESID 16 (K): ----- -0.093 ----- -1.502 -0.969 -0.564 RESID 17 (K): ----- 0.169 ----- -1.940 -1.151 -0.443 RESID 18 (G): ----- ----- ----- -0.897 ----- 0.356 RESID 19 (K): ----- -0.027 ----- -0.567 -1.222 0.335 RESID 20 (K): ----- 0.078 ----- -1.548 -0.134 -0.535 RESID 21 (L): ----- -0.165 ----- -0.367 0.252 -0.583 RESID 22 (S): ----- -0.750 ----- -0.019 -0.318 -0.078 RESID 23 (K): ----- 0.259 ----- -2.721 -0.392 -0.197 RESID 24 (N): ----- -0.181 ----- ----- -0.312 0.514 RESID 25 (K): ----- 0.114 ----- -1.707 -0.623 0.093 RESID 26 (N): ----- 0.310 ----- ----- -0.410 0.406 RESID 27 (F): ----- -0.131 ----- -1.065 -0.591 0.475 RESID 28 (K): ----- 0.741 ----- -0.311 -0.219 0.439 RESID 29 (K): ----- -0.028 ----- -0.713 -1.387 -0.506 RESID 30 (A): ----- -0.089 ----- -0.776 -0.817 0.056 RESID 31 (L): ----- -0.084 ----- -1.406 -0.569 -0.045 RESID 32 (K): ----- 0.048 ----- -0.950 -0.585 -0.056 RESID 33 (F): ----- 0.225 ----- -1.234 -0.332 -0.730 RESID 34 (G): ----- ----- ----- -0.434 ----- 0.427 RESID 35 (K): ----- -0.123 ----- -0.137 -1.485 0.154 RESID 36 (Q): ----- -0.017 ----- -1.172 -1.300 -0.267 RESID 37 (L): ----- -0.032 ----- -0.584 -1.141 -0.041 RESID 38 (A): ----- -0.041 ----- -1.421 -0.501 0.045 RESID 39 (K): ----- 0.017 ----- -0.918 -0.080 -0.760 RESID 40 (N): ----- 0.282 ----- ----- 0.141 0.183 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 42 Average Difference: -0.047 +/- 0.228 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: 1.190 ppm Count: 36 Average Difference: 0.956 +/- 0.719 ppm DATA CS_STAT_INFO CB RMS: 0.852 ppm Count: 36 Average Difference: 0.725 +/- 0.454 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 39 Average Difference: 0.044 +/- 0.400 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.353 4.353 4.448 -0.095 RESID 2 (F): CA 57.364 57.364 57.903 -0.539 RESID 2 (F): CB 38.971 38.971 40.988 -2.017 RESID 2 (F): H 9.104 9.104 8.530 0.574 RESID 3 (K): HA 4.325 4.325 4.333 -0.008 RESID 3 (K): CA 54.103 54.103 55.826 -1.723 RESID 3 (K): CB 30.844 30.844 32.073 -1.229 RESID 3 (K): H 7.826 7.826 8.242 -0.416 RESID 4 (W): HA 4.201 4.201 4.446 -0.245 RESID 4 (W): CA 58.893 58.893 59.537 -0.644 RESID 4 (W): CB 28.804 28.804 28.716 0.088 RESID 4 (W): H 7.838 7.838 8.689 -0.851 RESID 5 (G): CA 46.488 46.488 46.873 -0.385 RESID 5 (G): H 8.877 8.877 8.779 0.098 RESID 6 (K): HA 4.300 4.300 4.136 0.164 RESID 6 (K): CA 57.358 57.358 59.710 -2.352 RESID 6 (K): CB 31.401 31.401 32.459 -1.058 RESID 6 (K): H 7.740 7.740 7.868 -0.128 RESID 7 (L): HA 4.154 4.154 4.156 -0.002 RESID 7 (L): CA 57.363 57.363 57.930 -0.567 RESID 7 (L): CB 40.803 40.803 42.150 -1.347 RESID 7 (L): H 7.839 7.839 7.776 0.063 RESID 8 (F): HA 4.357 4.357 4.123 0.234 RESID 8 (F): CA 59.586 59.586 61.901 -2.314 RESID 8 (F): CB 37.549 37.549 38.405 -0.856 RESID 8 (F): H 8.404 8.404 9.126 -0.722 RESID 9 (S): HA 4.083 4.083 4.206 -0.123 RESID 9 (S): CA 61.080 61.080 62.248 -1.168 RESID 9 (S): CB 61.641 61.641 62.654 -1.013 RESID 9 (S): H 8.415 8.415 8.672 -0.257 RESID 10 (T): HA 3.917 3.917 3.959 -0.042 RESID 10 (T): CA 66.484 66.484 66.674 -0.190 RESID 10 (T): CB 67.412 67.412 68.518 -1.106 RESID 10 (T): H 8.018 8.018 8.176 -0.158 RESID 11 (A): HA 3.934 3.934 4.021 -0.087 RESID 11 (A): CA 55.007 55.007 55.454 -0.447 RESID 11 (A): CB 17.260 17.260 17.977 -0.717 RESID 11 (A): H 8.542 8.542 8.384 0.158 RESID 12 (K): HA 3.881 3.881 3.932 -0.051 RESID 12 (K): CA 59.642 59.642 59.714 -0.072 RESID 12 (K): CB 31.467 31.467 32.478 -1.011 RESID 12 (K): H 8.133 8.133 8.085 0.048 RESID 13 (K): HA 4.031 4.031 4.058 -0.027 RESID 13 (K): CA 58.983 58.983 59.519 -0.536 RESID 13 (K): CB 31.582 31.582 32.221 -0.639 RESID 13 (K): H 7.631 7.631 8.056 -0.425 RESID 14 (L): HA 4.017 4.017 3.917 0.100 RESID 14 (L): CA 56.984 56.984 58.026 -1.042 RESID 14 (L): CB 40.832 40.832 41.898 -1.066 RESID 14 (L): H 8.232 8.232 8.140 0.092 RESID 15 (Y): HA 4.070 4.070 3.907 0.163 RESID 15 (Y): CA 60.638 60.638 62.293 -1.655 RESID 15 (Y): CB 37.784 37.784 38.320 -0.536 RESID 15 (Y): H 8.489 8.489 8.360 0.129 RESID 16 (K): HA 3.693 3.693 3.872 -0.179 RESID 16 (K): CA 58.894 58.894 58.941 -0.048 RESID 16 (K): CB 31.410 31.410 31.995 -0.585 RESID 16 (K): H 7.959 7.959 8.276 -0.317 RESID 17 (K): HA 4.075 4.075 3.951 0.124 RESID 17 (K): CA 57.774 57.774 59.741 -1.967 RESID 17 (K): CB 31.147 31.147 32.290 -1.143 RESID 17 (K): H 7.862 7.862 8.452 -0.590 RESID 18 (G): CA 46.154 46.154 47.011 -0.857 RESID 18 (G): H 8.651 8.651 8.351 0.300 RESID 19 (K): HA 3.785 3.785 3.859 -0.074 RESID 19 (K): CA 58.338 58.338 59.173 -0.835 RESID 19 (K): CB 30.830 30.830 32.133 -1.302 RESID 19 (K): H 8.271 8.271 7.793 0.478 RESID 20 (K): HA 4.050 4.050 4.030 0.020 RESID 20 (K): CA 57.838 57.838 59.186 -1.348 RESID 20 (K): CB 32.276 32.276 32.179 0.097 RESID 20 (K): H 7.559 7.559 8.159 -0.600 RESID 21 (L): HA 4.086 4.086 4.265 -0.179 RESID 21 (L): CA 55.837 55.837 56.887 -1.050 RESID 21 (L): CB 41.056 41.056 40.946 0.110 RESID 21 (L): H 7.925 7.925 8.346 -0.421 RESID 22 (S): HA 3.621 3.621 4.255 -0.634 RESID 22 (S): CA 59.577 59.577 60.228 -0.651 RESID 22 (S): CB 62.318 62.318 63.487 -1.169 RESID 22 (S): H 7.693 7.693 7.949 -0.256 RESID 23 (K): HA 4.264 4.264 4.442 -0.178 RESID 23 (K): CA 55.364 55.364 55.241 0.123 RESID 23 (K): CB 31.593 31.593 32.127 -0.534 RESID 23 (K): H 7.301 7.301 7.398 -0.097 RESID 24 (N): HA 4.616 4.616 4.803 -0.187 RESID 24 (N): CB 39.031 39.031 39.801 -0.770 RESID 24 (N): H 8.064 8.064 7.607 0.457 RESID 25 (K): HA 4.124 4.124 3.858 0.266 RESID 25 (K): CA 57.639 57.639 60.415 -2.776 RESID 25 (K): CB 31.461 31.461 32.150 -0.689 RESID 25 (K): H 8.776 8.776 8.841 -0.065 RESID 26 (N): HA 4.729 4.729 4.415 0.314 RESID 26 (N): CB 37.573 37.573 37.893 -0.320 RESID 26 (N): H 8.638 8.638 8.527 0.111 RESID 27 (F): HA 4.218 4.218 4.181 0.037 RESID 27 (F): CA 60.324 60.324 61.441 -1.117 RESID 27 (F): CB 38.388 38.388 38.951 -0.563 RESID 27 (F): H 8.384 8.384 7.823 0.561 RESID 28 (K): HA 3.827 3.827 3.904 -0.077 RESID 28 (K): CA 59.201 59.201 59.227 -0.027 RESID 28 (K): CB 31.714 31.714 31.718 -0.004 RESID 28 (K): H 8.193 8.193 7.739 0.454 RESID 29 (K): HA 3.993 3.993 4.115 -0.122 RESID 29 (K): CA 58.571 58.571 59.152 -0.581 RESID 29 (K): CB 31.191 31.191 32.283 -1.092 RESID 29 (K): H 7.824 7.824 8.412 -0.588 RESID 30 (A): HA 4.074 4.074 4.194 -0.120 RESID 30 (A): CA 54.300 54.300 55.222 -0.923 RESID 30 (A): CB 17.348 17.348 18.122 -0.774 RESID 30 (A): H 7.860 7.860 7.967 -0.107 RESID 31 (L): HA 3.970 3.970 3.986 -0.016 RESID 31 (L): CA 56.494 56.494 57.822 -1.328 RESID 31 (L): CB 41.107 41.107 41.404 -0.297 RESID 31 (L): H 7.932 7.932 8.245 -0.313 RESID 32 (K): HA 3.905 3.905 3.967 -0.062 RESID 32 (K): CA 58.880 58.880 59.680 -0.800 RESID 32 (K): CB 31.519 31.519 32.186 -0.667 RESID 32 (K): H 7.747 7.747 8.096 -0.349 RESID 33 (F): HA 4.389 4.389 4.315 0.074 RESID 33 (F): CA 59.657 59.657 60.361 -0.704 RESID 33 (F): CB 38.310 38.310 38.599 -0.289 RESID 33 (F): H 7.981 7.981 8.324 -0.343 RESID 34 (G): CA 46.646 46.646 47.169 -0.523 RESID 34 (G): H 8.838 8.838 8.347 0.491 RESID 35 (K): HA 3.861 3.861 4.032 -0.171 RESID 35 (K): CA 59.239 59.239 59.385 -0.146 RESID 35 (K): CB 30.845 30.845 32.134 -1.289 RESID 35 (K): H 8.331 8.331 8.295 0.036 RESID 36 (Q): HA 3.986 3.986 4.044 -0.058 RESID 36 (Q): CA 57.558 57.558 58.754 -1.196 RESID 36 (Q): CB 27.359 27.359 28.720 -1.361 RESID 36 (Q): H 7.578 7.578 7.808 -0.230 RESID 37 (L): HA 3.892 3.892 4.047 -0.155 RESID 37 (L): CA 57.057 57.057 57.492 -0.435 RESID 37 (L): CB 40.606 40.606 41.962 -1.356 RESID 37 (L): H 7.993 7.993 7.867 0.126 RESID 38 (A): HA 3.948 3.948 4.032 -0.084 RESID 38 (A): CA 53.266 53.266 54.126 -0.860 RESID 38 (A): CB 17.604 17.604 18.182 -0.578 RESID 38 (A): H 7.994 7.994 7.976 0.018 RESID 39 (K): HA 4.044 4.044 4.016 0.028 RESID 39 (K): CA 57.467 57.467 58.339 -0.872 RESID 39 (K): CB 32.274 32.274 32.670 -0.396 RESID 39 (K): H 7.355 7.355 8.187 -0.832 RESID 40 (N): HA 4.746 4.746 4.672 0.074 RESID 40 (N): CB 39.205 39.205 39.549 -0.344 RESID 40 (N): H 7.816 7.816 7.627 0.189 N HA C CA CB H RESID 3 (K): ----- -0.008 ----- -1.723 -1.229 -0.416 RESID 4 (W): ----- -0.245 ----- -0.644 0.088 -0.851 RESID 5 (G): ----- ----- ----- -0.385 ----- 0.098 RESID 6 (K): ----- 0.164 ----- -2.352 -1.058 -0.128 RESID 7 (L): ----- -0.002 ----- -0.567 -1.347 0.063 RESID 8 (F): ----- 0.234 ----- -2.314 -0.856 -0.722 RESID 9 (S): ----- -0.123 ----- -1.168 -1.013 -0.257 RESID 10 (T): ----- -0.042 ----- -0.190 -1.106 -0.158 RESID 11 (A): ----- -0.087 ----- -0.447 -0.717 0.158 RESID 12 (K): ----- -0.051 ----- -0.072 -1.011 0.048 RESID 13 (K): ----- -0.027 ----- -0.536 -0.639 -0.425 RESID 14 (L): ----- 0.100 ----- -1.042 -1.066 0.092 RESID 15 (Y): ----- 0.163 ----- -1.655 -0.536 0.129 RESID 16 (K): ----- -0.179 ----- -0.048 -0.585 -0.317 RESID 17 (K): ----- 0.124 ----- -1.967 -1.143 -0.590 RESID 18 (G): ----- ----- ----- -0.857 ----- 0.300 RESID 19 (K): ----- -0.074 ----- -0.835 -1.302 0.478 RESID 20 (K): ----- 0.020 ----- -1.348 0.097 -0.600 RESID 21 (L): ----- -0.179 ----- -1.050 0.110 -0.421 RESID 22 (S): ----- -0.634 ----- -0.651 -1.169 -0.256 RESID 23 (K): ----- -0.178 ----- 0.123 -0.534 -0.097 RESID 24 (N): ----- -0.187 ----- ----- -0.770 0.457 RESID 25 (K): ----- 0.266 ----- -2.776 -0.689 -0.065 RESID 26 (N): ----- 0.314 ----- ----- -0.320 0.111 RESID 27 (F): ----- 0.037 ----- -1.117 -0.563 0.561 RESID 28 (K): ----- -0.077 ----- -0.027 -0.004 0.454 RESID 29 (K): ----- -0.122 ----- -0.581 -1.092 -0.588 RESID 30 (A): ----- -0.120 ----- -0.923 -0.774 -0.107 RESID 31 (L): ----- -0.016 ----- -1.328 -0.297 -0.313 RESID 32 (K): ----- -0.062 ----- -0.800 -0.667 -0.349 RESID 33 (F): ----- 0.074 ----- -0.704 -0.289 -0.343 RESID 34 (G): ----- ----- ----- -0.523 ----- 0.491 RESID 35 (K): ----- -0.171 ----- -0.146 -1.289 0.036 RESID 36 (Q): ----- -0.058 ----- -1.196 -1.361 -0.230 RESID 37 (L): ----- -0.155 ----- -0.435 -1.356 0.126 RESID 38 (A): ----- -0.084 ----- -0.860 -0.578 0.018 RESID 39 (K): ----- 0.028 ----- -0.872 -0.396 -0.832 RESID 40 (N): ----- 0.074 ----- ----- -0.344 0.189 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 42 Average Difference: 0.006 +/- 0.180 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: 1.129 ppm Count: 36 Average Difference: 0.904 +/- 0.685 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 36 Average Difference: 0.773 +/- 0.485 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 39 Average Difference: 0.094 +/- 0.384 ppm