For BMRB entry 25971: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 124.057 -2.125 RESID 2 (C): HA 4.595 4.595 4.655 -0.060 RESID 2 (C): CA 53.107 53.107 57.760 -4.653 RESID 2 (C): CB 40.932 40.932 31.516 9.416 RESID 2 (C): H 8.107 8.107 8.042 0.065 RESID 3 (A): N 126.160 126.160 122.940 3.220 RESID 3 (A): HA 3.913 3.913 4.021 -0.108 RESID 3 (A): CA 52.174 52.174 52.850 -0.676 RESID 3 (A): CB 19.322 19.322 18.926 0.396 RESID 3 (A): H 8.281 8.281 8.625 -0.344 RESID 4 (S): N 114.350 114.350 117.081 -2.731 RESID 4 (S): HA 4.068 4.068 4.005 0.063 RESID 4 (S): CA 60.061 60.061 58.783 1.278 RESID 4 (S): CB 62.898 62.898 62.581 0.316 RESID 4 (S): H 8.292 8.292 8.870 -0.578 RESID 5 (G): N 112.193 112.193 106.238 5.955 RESID 5 (G): CA 45.201 45.201 45.524 -0.323 RESID 5 (G): H 8.618 8.618 7.371 1.247 RESID 6 (C): N 118.252 118.252 117.124 1.128 RESID 6 (C): HA 4.998 4.998 4.070 0.928 RESID 6 (C): CA 55.916 55.916 60.636 -4.720 RESID 6 (C): CB 47.041 47.041 27.669 19.372 RESID 6 (C): H 7.941 7.941 7.698 0.243 RESID 7 (R): N 121.253 121.253 120.732 0.521 RESID 7 (R): HA 4.461 4.461 4.528 -0.067 RESID 7 (R): CA 55.039 55.039 54.619 0.420 RESID 7 (R): CB 32.252 32.252 32.039 0.213 RESID 7 (R): H 8.626 8.626 7.953 0.673 RESID 8 (K): N 123.490 123.490 123.014 0.476 RESID 8 (K): HA 4.361 4.361 4.854 -0.493 RESID 8 (K): CA 56.880 56.880 56.293 0.587 RESID 8 (K): CB 32.958 32.958 33.689 -0.731 RESID 8 (K): H 8.450 8.450 8.466 -0.016 RESID 9 (K): N 124.147 124.147 121.105 3.042 RESID 9 (K): HA 4.295 4.295 4.656 -0.361 RESID 9 (K): CA 55.640 55.640 54.660 0.980 RESID 9 (K): CB 33.301 33.301 34.399 -1.098 RESID 9 (K): H 8.035 8.035 8.203 -0.168 RESID 10 (R): N 122.770 122.770 121.828 0.942 RESID 10 (R): HA 3.915 3.915 4.095 -0.180 RESID 10 (R): CA 58.177 58.177 58.426 -0.249 RESID 10 (R): CB 30.043 30.043 30.109 -0.066 RESID 10 (R): H 8.587 8.587 8.825 -0.238 RESID 11 (H): N 115.588 115.588 113.877 1.711 RESID 11 (H): HA 4.608 4.608 4.416 0.192 RESID 11 (H): CA 55.459 55.459 56.156 -0.696 RESID 11 (H): CB 28.133 28.133 30.011 -1.878 RESID 11 (H): H 8.513 8.513 8.312 0.201 RESID 12 (G): N 108.461 108.461 106.729 1.732 RESID 12 (G): CA 45.018 45.018 45.096 -0.078 RESID 12 (G): H 7.823 7.823 8.085 -0.262 RESID 13 (G): N 108.511 108.511 108.231 0.280 RESID 13 (G): CA 44.621 44.621 44.586 0.035 RESID 13 (G): H 8.064 8.064 8.096 -0.032 RESID 14 (C): N 118.343 118.343 117.076 1.267 RESID 14 (C): HA 5.069 5.069 5.318 -0.249 RESID 14 (C): CA 54.878 54.878 57.607 -2.729 RESID 14 (C): CB 43.567 43.567 30.265 13.303 RESID 14 (C): H 8.539 8.539 8.121 0.418 RESID 15 (S): N 119.360 119.360 118.320 1.040 RESID 15 (S): HA 4.623 4.623 4.854 -0.231 RESID 15 (S): CA 57.394 57.394 57.622 -0.228 RESID 15 (S): CB 63.882 63.882 63.758 0.124 RESID 15 (S): H 9.184 9.184 8.824 0.360 N HA C CA CB H RESID 3 (A): 3.220 -0.108 ----- -0.676 0.396 -0.344 RESID 4 (S): -2.731 0.063 ----- 1.278 0.316 -0.578 RESID 5 (G): 5.955 ----- ----- -0.323 ----- 1.247 RESID 6 (C): 1.128 0.928 ----- -4.720 19.372 0.243 RESID 7 (R): 0.521 -0.067 ----- 0.420 0.213 0.673 RESID 8 (K): 0.476 -0.493 ----- 0.587 -0.731 -0.016 RESID 9 (K): 3.042 -0.361 ----- 0.980 -1.098 -0.168 RESID 10 (R): 0.942 -0.180 ----- -0.249 -0.066 -0.238 RESID 11 (H): 1.711 0.192 ----- -0.696 -1.878 0.201 RESID 12 (G): 1.732 ----- ----- -0.078 ----- -0.262 RESID 13 (G): 0.280 ----- ----- 0.035 ----- -0.032 RESID 14 (C): 1.267 -0.249 ----- -2.729 13.303 0.418 RESID 15 (S): 1.040 -0.231 ----- -0.228 0.124 0.360 DATA CS_STAT_INFO N RMS: 2.367 ppm Count: 14 Average Difference: -1.176 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 17 Average Difference: -0.067 +/- 0.395 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: 1.994 ppm Count: 14 Average Difference: 0.790 +/- 1.900 ppm DATA CS_STAT_INFO CB RMS: 7.666 ppm Count: 11 Average Difference: -3.579 +/- 7.110 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 14 Average Difference: -0.112 +/- 0.468 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 121.853 0.079 RESID 2 (C): HA 4.595 4.595 4.680 -0.085 RESID 2 (C): CA 53.107 53.107 57.643 -4.536 RESID 2 (C): CB 40.932 40.932 31.569 9.363 RESID 2 (C): H 8.107 8.107 7.736 0.371 RESID 3 (A): N 126.160 126.160 122.131 4.029 RESID 3 (A): HA 3.913 3.913 4.198 -0.285 RESID 3 (A): CA 52.174 52.174 52.512 -0.338 RESID 3 (A): CB 19.322 19.322 19.120 0.202 RESID 3 (A): H 8.281 8.281 8.538 -0.257 RESID 4 (S): N 114.350 114.350 117.298 -2.948 RESID 4 (S): HA 4.068 4.068 4.050 0.018 RESID 4 (S): CA 60.061 60.061 58.353 1.708 RESID 4 (S): CB 62.898 62.898 62.720 0.178 RESID 4 (S): H 8.292 8.292 8.973 -0.681 RESID 5 (G): N 112.193 112.193 106.760 5.433 RESID 5 (G): CA 45.201 45.201 45.403 -0.202 RESID 5 (G): H 8.618 8.618 7.283 1.335 RESID 6 (C): N 118.252 118.252 117.356 0.896 RESID 6 (C): HA 4.998 4.998 4.160 0.838 RESID 6 (C): CA 55.916 55.916 59.766 -3.850 RESID 6 (C): CB 47.041 47.041 28.204 18.837 RESID 6 (C): H 7.941 7.941 7.546 0.395 RESID 7 (R): N 121.253 121.253 121.577 -0.324 RESID 7 (R): HA 4.461 4.461 4.458 0.003 RESID 7 (R): CA 55.039 55.039 55.567 -0.528 RESID 7 (R): CB 32.252 32.252 31.725 0.527 RESID 7 (R): H 8.626 8.626 8.118 0.508 RESID 8 (K): N 123.490 123.490 123.521 -0.031 RESID 8 (K): HA 4.361 4.361 4.392 -0.031 RESID 8 (K): CA 56.880 56.880 56.895 -0.015 RESID 8 (K): CB 32.958 32.958 33.429 -0.471 RESID 8 (K): H 8.450 8.450 8.484 -0.034 RESID 9 (K): N 124.147 124.147 120.715 3.432 RESID 9 (K): HA 4.295 4.295 4.722 -0.427 RESID 9 (K): CA 55.640 55.640 54.888 0.752 RESID 9 (K): CB 33.301 33.301 35.101 -1.800 RESID 9 (K): H 8.035 8.035 8.104 -0.069 RESID 10 (R): N 122.770 122.770 122.696 0.074 RESID 10 (R): HA 3.915 3.915 4.076 -0.161 RESID 10 (R): CA 58.177 58.177 58.285 -0.108 RESID 10 (R): CB 30.043 30.043 29.554 0.489 RESID 10 (R): H 8.587 8.587 9.038 -0.451 RESID 11 (H): N 115.588 115.588 115.943 -0.355 RESID 11 (H): HA 4.608 4.608 4.450 0.158 RESID 11 (H): CA 55.459 55.459 56.871 -1.413 RESID 11 (H): CB 28.133 28.133 30.020 -1.887 RESID 11 (H): H 8.513 8.513 8.364 0.149 RESID 12 (G): N 108.461 108.461 107.345 1.116 RESID 12 (G): CA 45.018 45.018 45.188 -0.170 RESID 12 (G): H 7.823 7.823 8.292 -0.469 RESID 13 (G): N 108.511 108.511 107.847 0.664 RESID 13 (G): CA 44.621 44.621 44.356 0.265 RESID 13 (G): H 8.064 8.064 8.035 0.029 RESID 14 (C): N 118.343 118.343 117.313 1.030 RESID 14 (C): HA 5.069 5.069 5.160 -0.091 RESID 14 (C): CA 54.878 54.878 57.453 -2.575 RESID 14 (C): CB 43.567 43.567 29.073 14.494 RESID 14 (C): H 8.539 8.539 8.120 0.419 RESID 15 (S): N 119.360 119.360 119.843 -0.483 RESID 15 (S): HA 4.623 4.623 4.484 0.139 RESID 15 (S): CA 57.394 57.394 59.404 -2.010 RESID 15 (S): CB 63.882 63.882 63.599 0.283 RESID 15 (S): H 9.184 9.184 8.833 0.351 N HA C CA CB H RESID 3 (A): 4.029 -0.285 ----- -0.338 0.202 -0.257 RESID 4 (S): -2.948 0.018 ----- 1.708 0.178 -0.681 RESID 5 (G): 5.433 ----- ----- -0.202 ----- 1.335 RESID 6 (C): 0.896 0.838 ----- -3.850 18.837 0.395 RESID 7 (R): -0.324 0.003 ----- -0.528 0.527 0.508 RESID 8 (K): -0.031 -0.031 ----- -0.015 -0.471 -0.034 RESID 9 (K): 3.432 -0.427 ----- 0.752 -1.800 -0.069 RESID 10 (R): 0.074 -0.161 ----- -0.108 0.489 -0.451 RESID 11 (H): -0.355 0.158 ----- -1.413 -1.887 0.149 RESID 12 (G): 1.116 ----- ----- -0.170 ----- -0.469 RESID 13 (G): 0.664 ----- ----- 0.265 ----- 0.029 RESID 14 (C): 1.030 -0.091 ----- -2.575 14.494 0.419 RESID 15 (S): -0.483 0.139 ----- -2.010 0.283 0.351 DATA CS_STAT_INFO N RMS: 2.240 ppm Count: 14 Average Difference: -0.901 +/- 2.128 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 17 Average Difference: -0.094 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.929 ppm Count: 14 Average Difference: 0.930 +/- 1.754 ppm DATA CS_STAT_INFO CB RMS: 7.747 ppm Count: 11 Average Difference: -3.656 +/- 7.164 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 14 Average Difference: -0.114 +/- 0.514 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 122.312 -0.380 RESID 2 (C): HA 4.595 4.595 4.600 -0.005 RESID 2 (C): CA 53.107 53.107 57.931 -4.824 RESID 2 (C): CB 40.932 40.932 31.508 9.424 RESID 2 (C): H 8.107 8.107 7.784 0.323 RESID 3 (A): N 126.160 126.160 122.425 3.735 RESID 3 (A): HA 3.913 3.913 4.113 -0.200 RESID 3 (A): CA 52.174 52.174 52.579 -0.405 RESID 3 (A): CB 19.322 19.322 19.010 0.312 RESID 3 (A): H 8.281 8.281 8.585 -0.304 RESID 4 (S): N 114.350 114.350 116.596 -2.246 RESID 4 (S): HA 4.068 4.068 4.012 0.056 RESID 4 (S): CA 60.061 60.061 58.468 1.593 RESID 4 (S): CB 62.898 62.898 62.649 0.249 RESID 4 (S): H 8.292 8.292 8.865 -0.573 RESID 5 (G): N 112.193 112.193 106.105 6.088 RESID 5 (G): CA 45.201 45.201 45.449 -0.248 RESID 5 (G): H 8.618 8.618 7.365 1.253 RESID 6 (C): N 118.252 118.252 117.174 1.078 RESID 6 (C): HA 4.998 4.998 4.103 0.895 RESID 6 (C): CA 55.916 55.916 60.321 -4.405 RESID 6 (C): CB 47.041 47.041 27.894 19.147 RESID 6 (C): H 7.941 7.941 7.655 0.286 RESID 7 (R): N 121.253 121.253 121.600 -0.347 RESID 7 (R): HA 4.461 4.461 4.510 -0.049 RESID 7 (R): CA 55.039 55.039 54.858 0.182 RESID 7 (R): CB 32.252 32.252 31.785 0.466 RESID 7 (R): H 8.626 8.626 8.275 0.351 RESID 8 (K): N 123.490 123.490 125.152 -1.662 RESID 8 (K): HA 4.361 4.361 4.422 -0.061 RESID 8 (K): CA 56.880 56.880 57.575 -0.695 RESID 8 (K): CB 32.958 32.958 33.181 -0.223 RESID 8 (K): H 8.450 8.450 8.656 -0.206 RESID 9 (K): N 124.147 124.147 121.050 3.097 RESID 9 (K): HA 4.295 4.295 4.691 -0.396 RESID 9 (K): CA 55.640 55.640 54.635 1.005 RESID 9 (K): CB 33.301 33.301 34.596 -1.295 RESID 9 (K): H 8.035 8.035 8.100 -0.065 RESID 10 (R): N 122.770 122.770 121.855 0.915 RESID 10 (R): HA 3.915 3.915 4.084 -0.169 RESID 10 (R): CA 58.177 58.177 58.452 -0.275 RESID 10 (R): CB 30.043 30.043 29.997 0.046 RESID 10 (R): H 8.587 8.587 9.025 -0.438 RESID 11 (H): N 115.588 115.588 114.742 0.846 RESID 11 (H): HA 4.608 4.608 4.466 0.142 RESID 11 (H): CA 55.459 55.459 56.614 -1.155 RESID 11 (H): CB 28.133 28.133 29.997 -1.864 RESID 11 (H): H 8.513 8.513 8.303 0.209 RESID 12 (G): N 108.461 108.461 107.286 1.175 RESID 12 (G): CA 45.018 45.018 45.132 -0.114 RESID 12 (G): H 7.823 7.823 8.193 -0.370 RESID 13 (G): N 108.511 108.511 108.154 0.357 RESID 13 (G): CA 44.621 44.621 44.550 0.071 RESID 13 (G): H 8.064 8.064 8.038 0.026 RESID 14 (C): N 118.343 118.343 118.007 0.336 RESID 14 (C): HA 5.069 5.069 4.713 0.356 RESID 14 (C): CA 54.878 54.878 57.832 -2.954 RESID 14 (C): CB 43.567 43.567 28.477 15.089 RESID 14 (C): H 8.539 8.539 8.217 0.322 RESID 15 (S): N 119.360 119.360 119.858 -0.498 RESID 15 (S): HA 4.623 4.623 4.584 0.039 RESID 15 (S): CA 57.394 57.394 59.103 -1.710 RESID 15 (S): CB 63.882 63.882 63.600 0.282 RESID 15 (S): H 9.184 9.184 8.860 0.324 N HA C CA CB H RESID 3 (A): 3.735 -0.200 ----- -0.405 0.312 -0.304 RESID 4 (S): -2.246 0.056 ----- 1.593 0.249 -0.573 RESID 5 (G): 6.088 ----- ----- -0.248 ----- 1.253 RESID 6 (C): 1.078 0.895 ----- -4.405 19.147 0.286 RESID 7 (R): -0.347 -0.049 ----- 0.182 0.466 0.351 RESID 8 (K): -1.662 -0.061 ----- -0.695 -0.223 -0.206 RESID 9 (K): 3.097 -0.396 ----- 1.005 -1.295 -0.065 RESID 10 (R): 0.915 -0.169 ----- -0.275 0.046 -0.438 RESID 11 (H): 0.846 0.142 ----- -1.155 -1.864 0.209 RESID 12 (G): 1.175 ----- ----- -0.114 ----- -0.370 RESID 13 (G): 0.357 ----- ----- 0.071 ----- 0.026 RESID 14 (C): 0.336 0.356 ----- -2.954 15.089 0.322 RESID 15 (S): -0.498 0.039 ----- -1.710 0.282 0.324 DATA CS_STAT_INFO N RMS: 2.288 ppm Count: 14 Average Difference: -0.892 +/- 2.186 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 17 Average Difference: -0.139 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.071 ppm Count: 14 Average Difference: 0.995 +/- 1.885 ppm DATA CS_STAT_INFO CB RMS: 7.913 ppm Count: 11 Average Difference: -3.785 +/- 7.288 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 14 Average Difference: -0.081 +/- 0.467 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 123.619 -1.687 RESID 2 (C): HA 4.595 4.595 4.674 -0.079 RESID 2 (C): CA 53.107 53.107 57.737 -4.630 RESID 2 (C): CB 40.932 40.932 31.600 9.332 RESID 2 (C): H 8.107 8.107 7.826 0.281 RESID 3 (A): N 126.160 126.160 122.878 3.282 RESID 3 (A): HA 3.913 3.913 4.027 -0.114 RESID 3 (A): CA 52.174 52.174 52.726 -0.552 RESID 3 (A): CB 19.322 19.322 19.017 0.305 RESID 3 (A): H 8.281 8.281 8.668 -0.387 RESID 4 (S): N 114.350 114.350 116.739 -2.389 RESID 4 (S): HA 4.068 4.068 3.985 0.083 RESID 4 (S): CA 60.061 60.061 58.469 1.592 RESID 4 (S): CB 62.898 62.898 62.659 0.239 RESID 4 (S): H 8.292 8.292 8.837 -0.545 RESID 5 (G): N 112.193 112.193 106.120 6.073 RESID 5 (G): CA 45.201 45.201 45.545 -0.344 RESID 5 (G): H 8.618 8.618 7.409 1.209 RESID 6 (C): N 118.252 118.252 116.931 1.321 RESID 6 (C): HA 4.998 4.998 4.062 0.936 RESID 6 (C): CA 55.916 55.916 60.312 -4.396 RESID 6 (C): CB 47.041 47.041 27.541 19.500 RESID 6 (C): H 7.941 7.941 7.851 0.090 RESID 7 (R): N 121.253 121.253 121.481 -0.228 RESID 7 (R): HA 4.461 4.461 4.485 -0.024 RESID 7 (R): CA 55.039 55.039 55.672 -0.633 RESID 7 (R): CB 32.252 32.252 31.902 0.349 RESID 7 (R): H 8.626 8.626 8.406 0.220 RESID 8 (K): N 123.490 123.490 122.155 1.335 RESID 8 (K): HA 4.361 4.361 4.941 -0.580 RESID 8 (K): CA 56.880 56.880 56.147 0.733 RESID 8 (K): CB 32.958 32.958 33.932 -0.974 RESID 8 (K): H 8.450 8.450 8.416 0.034 RESID 9 (K): N 124.147 124.147 120.236 3.911 RESID 9 (K): HA 4.295 4.295 4.673 -0.378 RESID 9 (K): CA 55.640 55.640 54.641 0.999 RESID 9 (K): CB 33.301 33.301 34.526 -1.226 RESID 9 (K): H 8.035 8.035 8.341 -0.306 RESID 10 (R): N 122.770 122.770 122.432 0.338 RESID 10 (R): HA 3.915 3.915 4.131 -0.216 RESID 10 (R): CA 58.177 58.177 58.569 -0.392 RESID 10 (R): CB 30.043 30.043 29.811 0.232 RESID 10 (R): H 8.587 8.587 8.949 -0.362 RESID 11 (H): N 115.588 115.588 113.858 1.730 RESID 11 (H): HA 4.608 4.608 4.411 0.197 RESID 11 (H): CA 55.459 55.459 56.149 -0.690 RESID 11 (H): CB 28.133 28.133 29.986 -1.853 RESID 11 (H): H 8.513 8.513 8.355 0.158 RESID 12 (G): N 108.461 108.461 106.914 1.547 RESID 12 (G): CA 45.018 45.018 45.118 -0.100 RESID 12 (G): H 7.823 7.823 8.097 -0.274 RESID 13 (G): N 108.511 108.511 108.122 0.389 RESID 13 (G): CA 44.621 44.621 44.513 0.108 RESID 13 (G): H 8.064 8.064 8.061 0.003 RESID 14 (C): N 118.343 118.343 117.076 1.267 RESID 14 (C): HA 5.069 5.069 5.234 -0.165 RESID 14 (C): CA 54.878 54.878 57.444 -2.567 RESID 14 (C): CB 43.567 43.567 29.660 13.907 RESID 14 (C): H 8.539 8.539 8.149 0.390 RESID 15 (S): N 119.360 119.360 119.335 0.025 RESID 15 (S): HA 4.623 4.623 4.706 -0.083 RESID 15 (S): CA 57.394 57.394 57.938 -0.544 RESID 15 (S): CB 63.882 63.882 62.713 1.169 RESID 15 (S): H 9.184 9.184 8.786 0.398 N HA C CA CB H RESID 3 (A): 3.282 -0.114 ----- -0.552 0.305 -0.387 RESID 4 (S): -2.389 0.083 ----- 1.592 0.239 -0.545 RESID 5 (G): 6.073 ----- ----- -0.344 ----- 1.209 RESID 6 (C): 1.321 0.936 ----- -4.396 19.500 0.090 RESID 7 (R): -0.228 -0.024 ----- -0.633 0.349 0.220 RESID 8 (K): 1.335 -0.580 ----- 0.733 -0.974 0.034 RESID 9 (K): 3.911 -0.378 ----- 0.999 -1.226 -0.306 RESID 10 (R): 0.338 -0.216 ----- -0.392 0.232 -0.362 RESID 11 (H): 1.730 0.197 ----- -0.690 -1.853 0.158 RESID 12 (G): 1.547 ----- ----- -0.100 ----- -0.274 RESID 13 (G): 0.389 ----- ----- 0.108 ----- 0.003 RESID 14 (C): 1.267 -0.165 ----- -2.567 13.907 0.390 RESID 15 (S): 0.025 -0.083 ----- -0.544 1.169 0.398 DATA CS_STAT_INFO N RMS: 2.425 ppm Count: 14 Average Difference: -1.208 +/- 2.182 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 17 Average Difference: -0.070 +/- 0.390 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: 1.949 ppm Count: 14 Average Difference: 0.815 +/- 1.837 ppm DATA CS_STAT_INFO CB RMS: 7.795 ppm Count: 11 Average Difference: -3.726 +/- 7.181 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 14 Average Difference: -0.065 +/- 0.449 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 123.567 -1.635 RESID 2 (C): HA 4.595 4.595 4.583 0.012 RESID 2 (C): CA 53.107 53.107 57.808 -4.701 RESID 2 (C): CB 40.932 40.932 31.358 9.574 RESID 2 (C): H 8.107 8.107 7.795 0.312 RESID 3 (A): N 126.160 126.160 122.713 3.447 RESID 3 (A): HA 3.913 3.913 4.049 -0.136 RESID 3 (A): CA 52.174 52.174 52.572 -0.398 RESID 3 (A): CB 19.322 19.322 19.029 0.293 RESID 3 (A): H 8.281 8.281 8.587 -0.306 RESID 4 (S): N 114.350 114.350 116.782 -2.432 RESID 4 (S): HA 4.068 4.068 4.015 0.053 RESID 4 (S): CA 60.061 60.061 58.442 1.619 RESID 4 (S): CB 62.898 62.898 62.680 0.218 RESID 4 (S): H 8.292 8.292 8.864 -0.572 RESID 5 (G): N 112.193 112.193 106.277 5.916 RESID 5 (G): CA 45.201 45.201 45.538 -0.337 RESID 5 (G): H 8.618 8.618 7.398 1.220 RESID 6 (C): N 118.252 118.252 116.857 1.395 RESID 6 (C): HA 4.998 4.998 4.033 0.965 RESID 6 (C): CA 55.916 55.916 60.239 -4.323 RESID 6 (C): CB 47.041 47.041 27.503 19.538 RESID 6 (C): H 7.941 7.941 7.918 0.023 RESID 7 (R): N 121.253 121.253 120.852 0.401 RESID 7 (R): HA 4.461 4.461 4.524 -0.063 RESID 7 (R): CA 55.039 55.039 54.292 0.747 RESID 7 (R): CB 32.252 32.252 31.768 0.484 RESID 7 (R): H 8.626 8.626 8.115 0.511 RESID 8 (K): N 123.490 123.490 122.369 1.121 RESID 8 (K): HA 4.361 4.361 4.874 -0.513 RESID 8 (K): CA 56.880 56.880 56.242 0.638 RESID 8 (K): CB 32.958 32.958 33.717 -0.759 RESID 8 (K): H 8.450 8.450 8.429 0.021 RESID 9 (K): N 124.147 124.147 121.599 2.548 RESID 9 (K): HA 4.295 4.295 4.693 -0.398 RESID 9 (K): CA 55.640 55.640 54.596 1.044 RESID 9 (K): CB 33.301 33.301 34.353 -1.052 RESID 9 (K): H 8.035 8.035 8.245 -0.210 RESID 10 (R): N 122.770 122.770 121.785 0.985 RESID 10 (R): HA 3.915 3.915 4.100 -0.185 RESID 10 (R): CA 58.177 58.177 58.549 -0.372 RESID 10 (R): CB 30.043 30.043 30.155 -0.112 RESID 10 (R): H 8.587 8.587 8.930 -0.343 RESID 11 (H): N 115.588 115.588 113.880 1.708 RESID 11 (H): HA 4.608 4.608 4.431 0.177 RESID 11 (H): CA 55.459 55.459 56.604 -1.145 RESID 11 (H): CB 28.133 28.133 30.060 -1.927 RESID 11 (H): H 8.513 8.513 8.516 -0.003 RESID 12 (G): N 108.461 108.461 107.112 1.349 RESID 12 (G): CA 45.018 45.018 45.120 -0.102 RESID 12 (G): H 7.823 7.823 8.134 -0.311 RESID 13 (G): N 108.511 108.511 108.115 0.396 RESID 13 (G): CA 44.621 44.621 44.498 0.122 RESID 13 (G): H 8.064 8.064 8.049 0.015 RESID 14 (C): N 118.343 118.343 117.348 0.995 RESID 14 (C): HA 5.069 5.069 5.237 -0.168 RESID 14 (C): CA 54.878 54.878 57.562 -2.684 RESID 14 (C): CB 43.567 43.567 29.100 14.467 RESID 14 (C): H 8.539 8.539 8.142 0.397 RESID 15 (S): N 119.360 119.360 119.576 -0.216 RESID 15 (S): HA 4.623 4.623 4.640 -0.017 RESID 15 (S): CA 57.394 57.394 58.928 -1.534 RESID 15 (S): CB 63.882 63.882 63.282 0.600 RESID 15 (S): H 9.184 9.184 8.784 0.400 N HA C CA CB H RESID 3 (A): 3.447 -0.136 ----- -0.398 0.293 -0.306 RESID 4 (S): -2.432 0.053 ----- 1.619 0.218 -0.572 RESID 5 (G): 5.916 ----- ----- -0.337 ----- 1.220 RESID 6 (C): 1.395 0.965 ----- -4.323 19.538 0.023 RESID 7 (R): 0.401 -0.063 ----- 0.747 0.484 0.511 RESID 8 (K): 1.121 -0.513 ----- 0.638 -0.759 0.021 RESID 9 (K): 2.548 -0.398 ----- 1.044 -1.052 -0.210 RESID 10 (R): 0.985 -0.185 ----- -0.372 -0.112 -0.343 RESID 11 (H): 1.708 0.177 ----- -1.145 -1.927 -0.003 RESID 12 (G): 1.349 ----- ----- -0.102 ----- -0.311 RESID 13 (G): 0.396 ----- ----- 0.122 ----- 0.015 RESID 14 (C): 0.995 -0.168 ----- -2.684 14.467 0.397 RESID 15 (S): -0.216 -0.017 ----- -1.534 0.600 0.400 DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 14 Average Difference: -1.141 +/- 2.038 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 17 Average Difference: -0.080 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.014 ppm Count: 14 Average Difference: 0.816 +/- 1.910 ppm DATA CS_STAT_INFO CB RMS: 7.913 ppm Count: 11 Average Difference: -3.757 +/- 7.305 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 14 Average Difference: -0.082 +/- 0.460 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 123.678 -1.746 RESID 2 (C): HA 4.595 4.595 4.682 -0.087 RESID 2 (C): CA 53.107 53.107 57.595 -4.488 RESID 2 (C): CB 40.932 40.932 30.872 10.060 RESID 2 (C): H 8.107 8.107 8.232 -0.125 RESID 3 (A): N 126.160 126.160 122.861 3.299 RESID 3 (A): HA 3.913 3.913 4.084 -0.171 RESID 3 (A): CA 52.174 52.174 52.908 -0.735 RESID 3 (A): CB 19.322 19.322 18.957 0.365 RESID 3 (A): H 8.281 8.281 8.584 -0.303 RESID 4 (S): N 114.350 114.350 116.954 -2.604 RESID 4 (S): HA 4.068 4.068 4.055 0.013 RESID 4 (S): CA 60.061 60.061 58.503 1.558 RESID 4 (S): CB 62.898 62.898 62.674 0.224 RESID 4 (S): H 8.292 8.292 8.955 -0.663 RESID 5 (G): N 112.193 112.193 106.016 6.177 RESID 5 (G): CA 45.201 45.201 45.473 -0.272 RESID 5 (G): H 8.618 8.618 7.294 1.324 RESID 6 (C): N 118.252 118.252 118.072 0.180 RESID 6 (C): HA 4.998 4.998 4.051 0.947 RESID 6 (C): CA 55.916 55.916 60.932 -5.016 RESID 6 (C): CB 47.041 47.041 27.696 19.345 RESID 6 (C): H 7.941 7.941 7.641 0.300 RESID 7 (R): N 121.253 121.253 120.410 0.843 RESID 7 (R): HA 4.461 4.461 4.532 -0.071 RESID 7 (R): CA 55.039 55.039 55.256 -0.217 RESID 7 (R): CB 32.252 32.252 32.495 -0.243 RESID 7 (R): H 8.626 8.626 7.907 0.719 RESID 8 (K): N 123.490 123.490 122.282 1.208 RESID 8 (K): HA 4.361 4.361 4.806 -0.445 RESID 8 (K): CA 56.880 56.880 56.409 0.471 RESID 8 (K): CB 32.958 32.958 33.627 -0.669 RESID 8 (K): H 8.450 8.450 8.459 -0.009 RESID 9 (K): N 124.147 124.147 121.245 2.902 RESID 9 (K): HA 4.295 4.295 4.604 -0.309 RESID 9 (K): CA 55.640 55.640 54.767 0.873 RESID 9 (K): CB 33.301 33.301 33.873 -0.572 RESID 9 (K): H 8.035 8.035 8.403 -0.368 RESID 10 (R): N 122.770 122.770 121.809 0.961 RESID 10 (R): HA 3.915 3.915 4.085 -0.170 RESID 10 (R): CA 58.177 58.177 58.554 -0.377 RESID 10 (R): CB 30.043 30.043 29.924 0.119 RESID 10 (R): H 8.587 8.587 9.003 -0.416 RESID 11 (H): N 115.588 115.588 114.519 1.069 RESID 11 (H): HA 4.608 4.608 4.445 0.163 RESID 11 (H): CA 55.459 55.459 56.558 -1.099 RESID 11 (H): CB 28.133 28.133 29.915 -1.782 RESID 11 (H): H 8.513 8.513 8.430 0.083 RESID 12 (G): N 108.461 108.461 106.954 1.507 RESID 12 (G): CA 45.018 45.018 45.139 -0.121 RESID 12 (G): H 7.823 7.823 8.093 -0.270 RESID 13 (G): N 108.511 108.511 107.566 0.945 RESID 13 (G): CA 44.621 44.621 44.478 0.143 RESID 13 (G): H 8.064 8.064 7.962 0.102 RESID 14 (C): N 118.343 118.343 117.693 0.650 RESID 14 (C): HA 5.069 5.069 5.216 -0.147 RESID 14 (C): CA 54.878 54.878 57.516 -2.638 RESID 14 (C): CB 43.567 43.567 28.919 14.648 RESID 14 (C): H 8.539 8.539 8.195 0.344 RESID 15 (S): N 119.360 119.360 119.499 -0.139 RESID 15 (S): HA 4.623 4.623 4.669 -0.046 RESID 15 (S): CA 57.394 57.394 58.828 -1.434 RESID 15 (S): CB 63.882 63.882 63.909 -0.027 RESID 15 (S): H 9.184 9.184 8.966 0.218 N HA C CA CB H RESID 3 (A): 3.299 -0.171 ----- -0.735 0.365 -0.303 RESID 4 (S): -2.604 0.013 ----- 1.558 0.224 -0.663 RESID 5 (G): 6.177 ----- ----- -0.272 ----- 1.324 RESID 6 (C): 0.180 0.947 ----- -5.016 19.345 0.300 RESID 7 (R): 0.843 -0.071 ----- -0.217 -0.243 0.719 RESID 8 (K): 1.208 -0.445 ----- 0.471 -0.669 -0.009 RESID 9 (K): 2.902 -0.309 ----- 0.873 -0.572 -0.368 RESID 10 (R): 0.961 -0.170 ----- -0.377 0.119 -0.416 RESID 11 (H): 1.069 0.163 ----- -1.099 -1.782 0.083 RESID 12 (G): 1.507 ----- ----- -0.121 ----- -0.270 RESID 13 (G): 0.945 ----- ----- 0.143 ----- 0.102 RESID 14 (C): 0.650 -0.147 ----- -2.638 14.648 0.344 RESID 15 (S): -0.139 -0.046 ----- -1.434 -0.027 0.218 DATA CS_STAT_INFO N RMS: 2.317 ppm Count: 14 Average Difference: -1.089 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 17 Average Difference: -0.097 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.066 ppm Count: 14 Average Difference: 0.954 +/- 1.902 ppm DATA CS_STAT_INFO CB RMS: 7.944 ppm Count: 11 Average Difference: -3.770 +/- 7.334 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 14 Average Difference: -0.067 +/- 0.512 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 124.209 -2.277 RESID 2 (C): HA 4.595 4.595 4.665 -0.070 RESID 2 (C): CA 53.107 53.107 57.668 -4.561 RESID 2 (C): CB 40.932 40.932 31.125 9.807 RESID 2 (C): H 8.107 8.107 8.215 -0.108 RESID 3 (A): N 126.160 126.160 122.971 3.189 RESID 3 (A): HA 3.913 3.913 4.076 -0.163 RESID 3 (A): CA 52.174 52.174 52.782 -0.608 RESID 3 (A): CB 19.322 19.322 19.024 0.298 RESID 3 (A): H 8.281 8.281 8.601 -0.320 RESID 4 (S): N 114.350 114.350 116.902 -2.552 RESID 4 (S): HA 4.068 4.068 4.055 0.013 RESID 4 (S): CA 60.061 60.061 58.898 1.163 RESID 4 (S): CB 62.898 62.898 62.614 0.284 RESID 4 (S): H 8.292 8.292 8.919 -0.627 RESID 5 (G): N 112.193 112.193 106.456 5.737 RESID 5 (G): CA 45.201 45.201 45.621 -0.420 RESID 5 (G): H 8.618 8.618 7.351 1.267 RESID 6 (C): N 118.252 118.252 117.713 0.539 RESID 6 (C): HA 4.998 4.998 4.071 0.927 RESID 6 (C): CA 55.916 55.916 60.697 -4.781 RESID 6 (C): CB 47.041 47.041 27.747 19.294 RESID 6 (C): H 7.941 7.941 7.700 0.241 RESID 7 (R): N 121.253 121.253 120.556 0.697 RESID 7 (R): HA 4.461 4.461 4.510 -0.049 RESID 7 (R): CA 55.039 55.039 55.442 -0.403 RESID 7 (R): CB 32.252 32.252 32.204 0.048 RESID 7 (R): H 8.626 8.626 7.916 0.710 RESID 8 (K): N 123.490 123.490 121.588 1.902 RESID 8 (K): HA 4.361 4.361 4.813 -0.452 RESID 8 (K): CA 56.880 56.880 56.160 0.720 RESID 8 (K): CB 32.958 32.958 33.951 -0.993 RESID 8 (K): H 8.450 8.450 8.438 0.012 RESID 9 (K): N 124.147 124.147 119.703 4.444 RESID 9 (K): HA 4.295 4.295 4.612 -0.317 RESID 9 (K): CA 55.640 55.640 54.850 0.790 RESID 9 (K): CB 33.301 33.301 34.305 -1.004 RESID 9 (K): H 8.035 8.035 8.298 -0.263 RESID 10 (R): N 122.770 122.770 122.091 0.679 RESID 10 (R): HA 3.915 3.915 4.087 -0.172 RESID 10 (R): CA 58.177 58.177 58.395 -0.218 RESID 10 (R): CB 30.043 30.043 30.028 0.015 RESID 10 (R): H 8.587 8.587 9.038 -0.451 RESID 11 (H): N 115.588 115.588 114.803 0.785 RESID 11 (H): HA 4.608 4.608 4.467 0.141 RESID 11 (H): CA 55.459 55.459 56.584 -1.125 RESID 11 (H): CB 28.133 28.133 30.011 -1.878 RESID 11 (H): H 8.513 8.513 8.282 0.231 RESID 12 (G): N 108.461 108.461 107.396 1.065 RESID 12 (G): CA 45.018 45.018 45.136 -0.118 RESID 12 (G): H 7.823 7.823 8.202 -0.379 RESID 13 (G): N 108.511 108.511 108.051 0.460 RESID 13 (G): CA 44.621 44.621 44.441 0.180 RESID 13 (G): H 8.064 8.064 8.053 0.011 RESID 14 (C): N 118.343 118.343 116.790 1.553 RESID 14 (C): HA 5.069 5.069 5.357 -0.288 RESID 14 (C): CA 54.878 54.878 57.453 -2.575 RESID 14 (C): CB 43.567 43.567 30.626 12.941 RESID 14 (C): H 8.539 8.539 8.106 0.433 RESID 15 (S): N 119.360 119.360 117.723 1.637 RESID 15 (S): HA 4.623 4.623 4.860 -0.237 RESID 15 (S): CA 57.394 57.394 57.344 0.050 RESID 15 (S): CB 63.882 63.882 63.747 0.135 RESID 15 (S): H 9.184 9.184 8.838 0.346 N HA C CA CB H RESID 3 (A): 3.189 -0.163 ----- -0.608 0.298 -0.320 RESID 4 (S): -2.552 0.013 ----- 1.163 0.284 -0.627 RESID 5 (G): 5.737 ----- ----- -0.420 ----- 1.267 RESID 6 (C): 0.539 0.927 ----- -4.781 19.294 0.241 RESID 7 (R): 0.697 -0.049 ----- -0.403 0.048 0.710 RESID 8 (K): 1.902 -0.452 ----- 0.720 -0.993 0.012 RESID 9 (K): 4.444 -0.317 ----- 0.790 -1.004 -0.263 RESID 10 (R): 0.679 -0.172 ----- -0.218 0.015 -0.451 RESID 11 (H): 0.785 0.141 ----- -1.125 -1.878 0.231 RESID 12 (G): 1.065 ----- ----- -0.118 ----- -0.379 RESID 13 (G): 0.460 ----- ----- 0.180 ----- 0.011 RESID 14 (C): 1.553 -0.288 ----- -2.575 12.941 0.433 RESID 15 (S): 1.637 -0.237 ----- 0.050 0.135 0.346 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 14 Average Difference: -1.276 +/- 2.213 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 17 Average Difference: -0.057 +/- 0.393 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: 1.980 ppm Count: 14 Average Difference: 0.850 +/- 1.855 ppm DATA CS_STAT_INFO CB RMS: 7.637 ppm Count: 11 Average Difference: -3.541 +/- 7.097 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 14 Average Difference: -0.079 +/- 0.509 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 123.281 -1.349 RESID 2 (C): HA 4.595 4.595 4.634 -0.039 RESID 2 (C): CA 53.107 53.107 57.825 -4.718 RESID 2 (C): CB 40.932 40.932 31.609 9.323 RESID 2 (C): H 8.107 8.107 7.973 0.134 RESID 3 (A): N 126.160 126.160 122.971 3.189 RESID 3 (A): HA 3.913 3.913 4.057 -0.144 RESID 3 (A): CA 52.174 52.174 52.932 -0.758 RESID 3 (A): CB 19.322 19.322 18.987 0.335 RESID 3 (A): H 8.281 8.281 8.601 -0.320 RESID 4 (S): N 114.350 114.350 117.183 -2.833 RESID 4 (S): HA 4.068 4.068 4.060 0.008 RESID 4 (S): CA 60.061 60.061 59.328 0.733 RESID 4 (S): CB 62.898 62.898 62.662 0.236 RESID 4 (S): H 8.292 8.292 8.850 -0.558 RESID 5 (G): N 112.193 112.193 106.420 5.773 RESID 5 (G): CA 45.201 45.201 45.654 -0.453 RESID 5 (G): H 8.618 8.618 7.413 1.205 RESID 6 (C): N 118.252 118.252 117.849 0.403 RESID 6 (C): HA 4.998 4.998 4.055 0.943 RESID 6 (C): CA 55.916 55.916 60.873 -4.957 RESID 6 (C): CB 47.041 47.041 27.667 19.374 RESID 6 (C): H 7.941 7.941 7.724 0.217 RESID 7 (R): N 121.253 121.253 120.425 0.828 RESID 7 (R): HA 4.461 4.461 4.527 -0.066 RESID 7 (R): CA 55.039 55.039 55.378 -0.339 RESID 7 (R): CB 32.252 32.252 32.352 -0.100 RESID 7 (R): H 8.626 8.626 7.928 0.698 RESID 8 (K): N 123.490 123.490 121.457 2.033 RESID 8 (K): HA 4.361 4.361 4.745 -0.384 RESID 8 (K): CA 56.880 56.880 56.198 0.682 RESID 8 (K): CB 32.958 32.958 33.838 -0.880 RESID 8 (K): H 8.450 8.450 8.372 0.078 RESID 9 (K): N 124.147 124.147 119.871 4.276 RESID 9 (K): HA 4.295 4.295 4.625 -0.330 RESID 9 (K): CA 55.640 55.640 54.801 0.839 RESID 9 (K): CB 33.301 33.301 34.632 -1.331 RESID 9 (K): H 8.035 8.035 8.158 -0.123 RESID 10 (R): N 122.770 122.770 122.469 0.301 RESID 10 (R): HA 3.915 3.915 4.112 -0.197 RESID 10 (R): CA 58.177 58.177 58.208 -0.031 RESID 10 (R): CB 30.043 30.043 29.520 0.523 RESID 10 (R): H 8.587 8.587 8.835 -0.248 RESID 11 (H): N 115.588 115.588 113.920 1.668 RESID 11 (H): HA 4.608 4.608 4.426 0.182 RESID 11 (H): CA 55.459 55.459 55.980 -0.521 RESID 11 (H): CB 28.133 28.133 29.917 -1.784 RESID 11 (H): H 8.513 8.513 8.159 0.354 RESID 12 (G): N 108.461 108.461 106.805 1.656 RESID 12 (G): CA 45.018 45.018 45.102 -0.084 RESID 12 (G): H 7.823 7.823 8.128 -0.305 RESID 13 (G): N 108.511 108.511 108.050 0.461 RESID 13 (G): CA 44.621 44.621 44.419 0.202 RESID 13 (G): H 8.064 8.064 8.066 -0.002 RESID 14 (C): N 118.343 118.343 117.535 0.808 RESID 14 (C): HA 5.069 5.069 5.185 -0.116 RESID 14 (C): CA 54.878 54.878 57.467 -2.589 RESID 14 (C): CB 43.567 43.567 29.503 14.064 RESID 14 (C): H 8.539 8.539 8.186 0.353 RESID 15 (S): N 119.360 119.360 119.228 0.132 RESID 15 (S): HA 4.623 4.623 4.706 -0.083 RESID 15 (S): CA 57.394 57.394 58.445 -1.051 RESID 15 (S): CB 63.882 63.882 63.573 0.309 RESID 15 (S): H 9.184 9.184 8.696 0.488 N HA C CA CB H RESID 3 (A): 3.189 -0.144 ----- -0.758 0.335 -0.320 RESID 4 (S): -2.833 0.008 ----- 0.733 0.236 -0.558 RESID 5 (G): 5.773 ----- ----- -0.453 ----- 1.205 RESID 6 (C): 0.403 0.943 ----- -4.957 19.374 0.217 RESID 7 (R): 0.828 -0.066 ----- -0.339 -0.100 0.698 RESID 8 (K): 2.033 -0.384 ----- 0.682 -0.880 0.078 RESID 9 (K): 4.276 -0.330 ----- 0.839 -1.331 -0.123 RESID 10 (R): 0.301 -0.197 ----- -0.031 0.523 -0.248 RESID 11 (H): 1.668 0.182 ----- -0.521 -1.784 0.354 RESID 12 (G): 1.656 ----- ----- -0.084 ----- -0.305 RESID 13 (G): 0.461 ----- ----- 0.202 ----- -0.002 RESID 14 (C): 0.808 -0.116 ----- -2.589 14.064 0.353 RESID 15 (S): 0.132 -0.083 ----- -1.051 0.309 0.488 DATA CS_STAT_INFO N RMS: 2.436 ppm Count: 14 Average Difference: -1.239 +/- 2.177 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 17 Average Difference: -0.088 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.028 ppm Count: 14 Average Difference: 0.932 +/- 1.869 ppm DATA CS_STAT_INFO CB RMS: 7.783 ppm Count: 11 Average Difference: -3.643 +/- 7.214 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 14 Average Difference: -0.141 +/- 0.464 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 121.656 0.276 RESID 2 (C): HA 4.595 4.595 4.665 -0.070 RESID 2 (C): CA 53.107 53.107 57.532 -4.425 RESID 2 (C): CB 40.932 40.932 32.098 8.834 RESID 2 (C): H 8.107 8.107 7.801 0.306 RESID 3 (A): N 126.160 126.160 122.409 3.751 RESID 3 (A): HA 3.913 3.913 4.062 -0.149 RESID 3 (A): CA 52.174 52.174 53.087 -0.913 RESID 3 (A): CB 19.322 19.322 18.934 0.388 RESID 3 (A): H 8.281 8.281 8.582 -0.301 RESID 4 (S): N 114.350 114.350 116.722 -2.372 RESID 4 (S): HA 4.068 4.068 4.049 0.019 RESID 4 (S): CA 60.061 60.061 58.676 1.385 RESID 4 (S): CB 62.898 62.898 62.779 0.119 RESID 4 (S): H 8.292 8.292 8.902 -0.610 RESID 5 (G): N 112.193 112.193 106.070 6.123 RESID 5 (G): CA 45.201 45.201 45.459 -0.258 RESID 5 (G): H 8.618 8.618 7.394 1.224 RESID 6 (C): N 118.252 118.252 117.246 1.006 RESID 6 (C): HA 4.998 4.998 4.021 0.977 RESID 6 (C): CA 55.916 55.916 60.431 -4.515 RESID 6 (C): CB 47.041 47.041 27.755 19.286 RESID 6 (C): H 7.941 7.941 7.594 0.347 RESID 7 (R): N 121.253 121.253 120.585 0.668 RESID 7 (R): HA 4.461 4.461 4.539 -0.078 RESID 7 (R): CA 55.039 55.039 55.257 -0.218 RESID 7 (R): CB 32.252 32.252 32.115 0.137 RESID 7 (R): H 8.626 8.626 7.979 0.647 RESID 8 (K): N 123.490 123.490 122.392 1.098 RESID 8 (K): HA 4.361 4.361 4.808 -0.447 RESID 8 (K): CA 56.880 56.880 56.167 0.713 RESID 8 (K): CB 32.958 32.958 33.793 -0.835 RESID 8 (K): H 8.450 8.450 8.427 0.023 RESID 9 (K): N 124.147 124.147 120.475 3.672 RESID 9 (K): HA 4.295 4.295 4.761 -0.466 RESID 9 (K): CA 55.640 55.640 54.732 0.908 RESID 9 (K): CB 33.301 33.301 34.965 -1.664 RESID 9 (K): H 8.035 8.035 8.283 -0.248 RESID 10 (R): N 122.770 122.770 122.399 0.371 RESID 10 (R): HA 3.915 3.915 4.061 -0.146 RESID 10 (R): CA 58.177 58.177 58.413 -0.236 RESID 10 (R): CB 30.043 30.043 29.514 0.529 RESID 10 (R): H 8.587 8.587 9.083 -0.496 RESID 11 (H): N 115.588 115.588 116.169 -0.581 RESID 11 (H): HA 4.608 4.608 4.497 0.111 RESID 11 (H): CA 55.459 55.459 56.617 -1.158 RESID 11 (H): CB 28.133 28.133 30.036 -1.903 RESID 11 (H): H 8.513 8.513 8.261 0.252 RESID 12 (G): N 108.461 108.461 107.526 0.935 RESID 12 (G): CA 45.018 45.018 45.149 -0.131 RESID 12 (G): H 7.823 7.823 8.172 -0.349 RESID 13 (G): N 108.511 108.511 108.148 0.363 RESID 13 (G): CA 44.621 44.621 44.599 0.022 RESID 13 (G): H 8.064 8.064 8.037 0.027 RESID 14 (C): N 118.343 118.343 117.365 0.978 RESID 14 (C): HA 5.069 5.069 5.195 -0.126 RESID 14 (C): CA 54.878 54.878 57.516 -2.638 RESID 14 (C): CB 43.567 43.567 29.056 14.511 RESID 14 (C): H 8.539 8.539 8.128 0.411 RESID 15 (S): N 119.360 119.360 119.698 -0.338 RESID 15 (S): HA 4.623 4.623 4.531 0.092 RESID 15 (S): CA 57.394 57.394 58.538 -1.144 RESID 15 (S): CB 63.882 63.882 62.872 1.010 RESID 15 (S): H 9.184 9.184 8.710 0.474 N HA C CA CB H RESID 3 (A): 3.751 -0.149 ----- -0.913 0.388 -0.301 RESID 4 (S): -2.372 0.019 ----- 1.385 0.119 -0.610 RESID 5 (G): 6.123 ----- ----- -0.258 ----- 1.224 RESID 6 (C): 1.006 0.977 ----- -4.515 19.286 0.347 RESID 7 (R): 0.668 -0.078 ----- -0.218 0.137 0.647 RESID 8 (K): 1.098 -0.447 ----- 0.713 -0.835 0.023 RESID 9 (K): 3.672 -0.466 ----- 0.908 -1.664 -0.248 RESID 10 (R): 0.371 -0.146 ----- -0.236 0.529 -0.496 RESID 11 (H): -0.581 0.111 ----- -1.158 -1.903 0.252 RESID 12 (G): 0.935 ----- ----- -0.131 ----- -0.349 RESID 13 (G): 0.363 ----- ----- 0.022 ----- 0.027 RESID 14 (C): 0.978 -0.126 ----- -2.638 14.511 0.411 RESID 15 (S): -0.338 0.092 ----- -1.144 1.010 0.474 DATA CS_STAT_INFO N RMS: 2.329 ppm Count: 14 Average Difference: -1.139 +/- 2.108 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 17 Average Difference: -0.092 +/- 0.394 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: 1.961 ppm Count: 14 Average Difference: 0.901 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 7.799 ppm Count: 11 Average Difference: -3.674 +/- 7.216 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 14 Average Difference: -0.122 +/- 0.502 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 124.183 -2.251 RESID 2 (C): HA 4.595 4.595 4.647 -0.052 RESID 2 (C): CA 53.107 53.107 57.668 -4.561 RESID 2 (C): CB 40.932 40.932 31.297 9.635 RESID 2 (C): H 8.107 8.107 8.205 -0.098 RESID 3 (A): N 126.160 126.160 123.171 2.989 RESID 3 (A): HA 3.913 3.913 4.016 -0.103 RESID 3 (A): CA 52.174 52.174 52.964 -0.790 RESID 3 (A): CB 19.322 19.322 18.999 0.323 RESID 3 (A): H 8.281 8.281 8.595 -0.314 RESID 4 (S): N 114.350 114.350 117.447 -3.097 RESID 4 (S): HA 4.068 4.068 4.076 -0.008 RESID 4 (S): CA 60.061 60.061 59.342 0.719 RESID 4 (S): CB 62.898 62.898 62.703 0.195 RESID 4 (S): H 8.292 8.292 8.865 -0.573 RESID 5 (G): N 112.193 112.193 106.634 5.559 RESID 5 (G): CA 45.201 45.201 45.632 -0.431 RESID 5 (G): H 8.618 8.618 7.382 1.236 RESID 6 (C): N 118.252 118.252 117.398 0.854 RESID 6 (C): HA 4.998 4.998 4.034 0.964 RESID 6 (C): CA 55.916 55.916 60.543 -4.627 RESID 6 (C): CB 47.041 47.041 27.626 19.415 RESID 6 (C): H 7.941 7.941 7.764 0.177 RESID 7 (R): N 121.253 121.253 120.390 0.863 RESID 7 (R): HA 4.461 4.461 4.507 -0.046 RESID 7 (R): CA 55.039 55.039 55.363 -0.324 RESID 7 (R): CB 32.252 32.252 31.631 0.621 RESID 7 (R): H 8.626 8.626 7.935 0.691 RESID 8 (K): N 123.490 123.490 121.091 2.399 RESID 8 (K): HA 4.361 4.361 4.653 -0.292 RESID 8 (K): CA 56.880 56.880 55.920 0.960 RESID 8 (K): CB 32.958 32.958 34.071 -1.113 RESID 8 (K): H 8.450 8.450 8.384 0.066 RESID 9 (K): N 124.147 124.147 120.565 3.582 RESID 9 (K): HA 4.295 4.295 4.703 -0.408 RESID 9 (K): CA 55.640 55.640 54.869 0.771 RESID 9 (K): CB 33.301 33.301 35.306 -2.005 RESID 9 (K): H 8.035 8.035 8.191 -0.156 RESID 10 (R): N 122.770 122.770 125.050 -2.280 RESID 10 (R): HA 3.915 3.915 4.063 -0.148 RESID 10 (R): CA 58.177 58.177 58.295 -0.118 RESID 10 (R): CB 30.043 30.043 29.358 0.685 RESID 10 (R): H 8.587 8.587 8.900 -0.313 RESID 11 (H): N 115.588 115.588 115.506 0.082 RESID 11 (H): HA 4.608 4.608 4.491 0.117 RESID 11 (H): CA 55.459 55.459 56.645 -1.186 RESID 11 (H): CB 28.133 28.133 30.024 -1.891 RESID 11 (H): H 8.513 8.513 8.303 0.210 RESID 12 (G): N 108.461 108.461 107.942 0.519 RESID 12 (G): CA 45.018 45.018 45.155 -0.137 RESID 12 (G): H 7.823 7.823 8.335 -0.512 RESID 13 (G): N 108.511 108.511 107.284 1.227 RESID 13 (G): CA 44.621 44.621 43.975 0.646 RESID 13 (G): H 8.064 8.064 7.939 0.125 RESID 14 (C): N 118.343 118.343 116.965 1.378 RESID 14 (C): HA 5.069 5.069 5.200 -0.131 RESID 14 (C): CA 54.878 54.878 57.348 -2.470 RESID 14 (C): CB 43.567 43.567 29.858 13.709 RESID 14 (C): H 8.539 8.539 8.121 0.418 RESID 15 (S): N 119.360 119.360 119.142 0.218 RESID 15 (S): HA 4.623 4.623 4.618 0.005 RESID 15 (S): CA 57.394 57.394 58.202 -0.808 RESID 15 (S): CB 63.882 63.882 62.773 1.109 RESID 15 (S): H 9.184 9.184 8.614 0.570 N HA C CA CB H RESID 3 (A): 2.989 -0.103 ----- -0.790 0.323 -0.314 RESID 4 (S): -3.097 -0.008 ----- 0.719 0.195 -0.573 RESID 5 (G): 5.559 ----- ----- -0.431 ----- 1.236 RESID 6 (C): 0.854 0.964 ----- -4.627 19.415 0.177 RESID 7 (R): 0.863 -0.046 ----- -0.324 0.621 0.691 RESID 8 (K): 2.399 -0.292 ----- 0.960 -1.113 0.066 RESID 9 (K): 3.582 -0.408 ----- 0.771 -2.005 -0.156 RESID 10 (R): -2.280 -0.148 ----- -0.118 0.685 -0.313 RESID 11 (H): 0.082 0.117 ----- -1.186 -1.891 0.210 RESID 12 (G): 0.519 ----- ----- -0.137 ----- -0.512 RESID 13 (G): 1.227 ----- ----- 0.646 ----- 0.125 RESID 14 (C): 1.378 -0.131 ----- -2.470 13.709 0.418 RESID 15 (S): 0.218 0.005 ----- -0.808 1.109 0.570 DATA CS_STAT_INFO N RMS: 2.442 ppm Count: 14 Average Difference: -0.860 +/- 2.372 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 17 Average Difference: -0.080 +/- 0.386 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: 1.960 ppm Count: 14 Average Difference: 0.883 +/- 1.816 ppm DATA CS_STAT_INFO CB RMS: 7.797 ppm Count: 11 Average Difference: -3.698 +/- 7.199 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 14 Average Difference: -0.109 +/- 0.500 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 123.404 -1.472 RESID 2 (C): HA 4.595 4.595 4.711 -0.116 RESID 2 (C): CA 53.107 53.107 57.606 -4.499 RESID 2 (C): CB 40.932 40.932 31.608 9.324 RESID 2 (C): H 8.107 8.107 7.822 0.285 RESID 3 (A): N 126.160 126.160 123.351 2.809 RESID 3 (A): HA 3.913 3.913 4.072 -0.159 RESID 3 (A): CA 52.174 52.174 52.877 -0.702 RESID 3 (A): CB 19.322 19.322 19.027 0.295 RESID 3 (A): H 8.281 8.281 8.671 -0.390 RESID 4 (S): N 114.350 114.350 117.226 -2.876 RESID 4 (S): HA 4.068 4.068 4.041 0.027 RESID 4 (S): CA 60.061 60.061 59.292 0.769 RESID 4 (S): CB 62.898 62.898 62.703 0.195 RESID 4 (S): H 8.292 8.292 8.849 -0.557 RESID 5 (G): N 112.193 112.193 106.596 5.597 RESID 5 (G): CA 45.201 45.201 45.656 -0.455 RESID 5 (G): H 8.618 8.618 7.416 1.202 RESID 6 (C): N 118.252 118.252 116.960 1.292 RESID 6 (C): HA 4.998 4.998 4.052 0.946 RESID 6 (C): CA 55.916 55.916 60.252 -4.336 RESID 6 (C): CB 47.041 47.041 27.609 19.432 RESID 6 (C): H 7.941 7.941 7.855 0.086 RESID 7 (R): N 121.253 121.253 121.385 -0.132 RESID 7 (R): HA 4.461 4.461 4.522 -0.061 RESID 7 (R): CA 55.039 55.039 55.374 -0.335 RESID 7 (R): CB 32.252 32.252 32.299 -0.047 RESID 7 (R): H 8.626 8.626 8.111 0.515 RESID 8 (K): N 123.490 123.490 123.033 0.457 RESID 8 (K): HA 4.361 4.361 4.841 -0.480 RESID 8 (K): CA 56.880 56.880 56.537 0.343 RESID 8 (K): CB 32.958 32.958 33.637 -0.679 RESID 8 (K): H 8.450 8.450 8.489 -0.039 RESID 9 (K): N 124.147 124.147 120.642 3.505 RESID 9 (K): HA 4.295 4.295 4.562 -0.267 RESID 9 (K): CA 55.640 55.640 54.737 0.903 RESID 9 (K): CB 33.301 33.301 33.831 -0.530 RESID 9 (K): H 8.035 8.035 8.321 -0.286 RESID 10 (R): N 122.770 122.770 121.791 0.979 RESID 10 (R): HA 3.915 3.915 4.117 -0.202 RESID 10 (R): CA 58.177 58.177 58.599 -0.422 RESID 10 (R): CB 30.043 30.043 30.108 -0.066 RESID 10 (R): H 8.587 8.587 8.876 -0.289 RESID 11 (H): N 115.588 115.588 113.898 1.690 RESID 11 (H): HA 4.608 4.608 4.437 0.171 RESID 11 (H): CA 55.459 55.459 56.134 -0.675 RESID 11 (H): CB 28.133 28.133 30.020 -1.887 RESID 11 (H): H 8.513 8.513 8.439 0.074 RESID 12 (G): N 108.461 108.461 106.863 1.598 RESID 12 (G): CA 45.018 45.018 45.102 -0.084 RESID 12 (G): H 7.823 7.823 8.005 -0.182 RESID 13 (G): N 108.511 108.511 108.294 0.217 RESID 13 (G): CA 44.621 44.621 44.728 -0.107 RESID 13 (G): H 8.064 8.064 8.068 -0.004 RESID 14 (C): N 118.343 118.343 117.510 0.833 RESID 14 (C): HA 5.069 5.069 5.207 -0.138 RESID 14 (C): CA 54.878 54.878 57.584 -2.706 RESID 14 (C): CB 43.567 43.567 29.433 14.134 RESID 14 (C): H 8.539 8.539 8.170 0.369 RESID 15 (S): N 119.360 119.360 119.428 -0.068 RESID 15 (S): HA 4.623 4.623 4.738 -0.115 RESID 15 (S): CA 57.394 57.394 58.157 -0.763 RESID 15 (S): CB 63.882 63.882 63.245 0.637 RESID 15 (S): H 9.184 9.184 8.894 0.290 N HA C CA CB H RESID 3 (A): 2.809 -0.159 ----- -0.702 0.295 -0.390 RESID 4 (S): -2.876 0.027 ----- 0.769 0.195 -0.557 RESID 5 (G): 5.597 ----- ----- -0.455 ----- 1.202 RESID 6 (C): 1.292 0.946 ----- -4.336 19.432 0.086 RESID 7 (R): -0.132 -0.061 ----- -0.335 -0.047 0.515 RESID 8 (K): 0.457 -0.480 ----- 0.343 -0.679 -0.039 RESID 9 (K): 3.505 -0.267 ----- 0.903 -0.530 -0.286 RESID 10 (R): 0.979 -0.202 ----- -0.422 -0.066 -0.289 RESID 11 (H): 1.690 0.171 ----- -0.675 -1.887 0.074 RESID 12 (G): 1.598 ----- ----- -0.084 ----- -0.182 RESID 13 (G): 0.217 ----- ----- -0.107 ----- -0.004 RESID 14 (C): 0.833 -0.138 ----- -2.706 14.134 0.369 RESID 15 (S): -0.068 -0.115 ----- -0.763 0.637 0.290 DATA CS_STAT_INFO N RMS: 2.251 ppm Count: 14 Average Difference: -1.031 +/- 2.077 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 17 Average Difference: -0.085 +/- 0.380 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: 1.889 ppm Count: 14 Average Difference: 0.934 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 7.799 ppm Count: 11 Average Difference: -3.710 +/- 7.195 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 14 Average Difference: -0.077 +/- 0.447 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 123.171 -1.239 RESID 2 (C): HA 4.595 4.595 4.653 -0.058 RESID 2 (C): CA 53.107 53.107 57.591 -4.484 RESID 2 (C): CB 40.932 40.932 30.847 10.085 RESID 2 (C): H 8.107 8.107 8.038 0.069 RESID 3 (A): N 126.160 126.160 123.407 2.753 RESID 3 (A): HA 3.913 3.913 4.111 -0.198 RESID 3 (A): CA 52.174 52.174 53.076 -0.902 RESID 3 (A): CB 19.322 19.322 18.762 0.560 RESID 3 (A): H 8.281 8.281 8.595 -0.314 RESID 4 (S): N 114.350 114.350 117.649 -3.299 RESID 4 (S): HA 4.068 4.068 4.130 -0.062 RESID 4 (S): CA 60.061 60.061 59.338 0.723 RESID 4 (S): CB 62.898 62.898 62.717 0.181 RESID 4 (S): H 8.292 8.292 8.915 -0.623 RESID 5 (G): N 112.193 112.193 106.970 5.223 RESID 5 (G): CA 45.201 45.201 45.483 -0.282 RESID 5 (G): H 8.618 8.618 7.350 1.268 RESID 6 (C): N 118.252 118.252 117.386 0.866 RESID 6 (C): HA 4.998 4.998 4.157 0.841 RESID 6 (C): CA 55.916 55.916 59.682 -3.766 RESID 6 (C): CB 47.041 47.041 28.293 18.748 RESID 6 (C): H 7.941 7.941 7.468 0.473 RESID 7 (R): N 121.253 121.253 121.526 -0.273 RESID 7 (R): HA 4.461 4.461 4.460 0.001 RESID 7 (R): CA 55.039 55.039 55.576 -0.537 RESID 7 (R): CB 32.252 32.252 31.740 0.512 RESID 7 (R): H 8.626 8.626 8.111 0.515 RESID 8 (K): N 123.490 123.490 123.592 -0.102 RESID 8 (K): HA 4.361 4.361 4.721 -0.360 RESID 8 (K): CA 56.880 56.880 56.666 0.214 RESID 8 (K): CB 32.958 32.958 33.537 -0.579 RESID 8 (K): H 8.450 8.450 8.485 -0.035 RESID 9 (K): N 124.147 124.147 120.325 3.822 RESID 9 (K): HA 4.295 4.295 4.691 -0.396 RESID 9 (K): CA 55.640 55.640 54.679 0.961 RESID 9 (K): CB 33.301 33.301 34.745 -1.444 RESID 9 (K): H 8.035 8.035 8.239 -0.204 RESID 10 (R): N 122.770 122.770 122.422 0.348 RESID 10 (R): HA 3.915 3.915 4.188 -0.273 RESID 10 (R): CA 58.177 58.177 58.441 -0.264 RESID 10 (R): CB 30.043 30.043 29.646 0.397 RESID 10 (R): H 8.587 8.587 8.941 -0.354 RESID 11 (H): N 115.588 115.588 116.713 -1.125 RESID 11 (H): HA 4.608 4.608 4.502 0.106 RESID 11 (H): CA 55.459 55.459 55.970 -0.511 RESID 11 (H): CB 28.133 28.133 30.169 -2.036 RESID 11 (H): H 8.513 8.513 8.496 0.017 RESID 12 (G): N 108.461 108.461 107.304 1.157 RESID 12 (G): CA 45.018 45.018 45.124 -0.106 RESID 12 (G): H 7.823 7.823 8.066 -0.243 RESID 13 (G): N 108.511 108.511 108.140 0.371 RESID 13 (G): CA 44.621 44.621 44.491 0.130 RESID 13 (G): H 8.064 8.064 8.076 -0.012 RESID 14 (C): N 118.343 118.343 117.409 0.934 RESID 14 (C): HA 5.069 5.069 5.173 -0.104 RESID 14 (C): CA 54.878 54.878 57.560 -2.682 RESID 14 (C): CB 43.567 43.567 29.683 13.884 RESID 14 (C): H 8.539 8.539 8.165 0.374 RESID 15 (S): N 119.360 119.360 119.019 0.341 RESID 15 (S): HA 4.623 4.623 4.739 -0.116 RESID 15 (S): CA 57.394 57.394 58.376 -0.982 RESID 15 (S): CB 63.882 63.882 63.766 0.116 RESID 15 (S): H 9.184 9.184 8.915 0.269 N HA C CA CB H RESID 3 (A): 2.753 -0.198 ----- -0.902 0.560 -0.314 RESID 4 (S): -3.299 -0.062 ----- 0.723 0.181 -0.623 RESID 5 (G): 5.223 ----- ----- -0.282 ----- 1.268 RESID 6 (C): 0.866 0.841 ----- -3.766 18.748 0.473 RESID 7 (R): -0.273 0.001 ----- -0.537 0.512 0.515 RESID 8 (K): -0.102 -0.360 ----- 0.214 -0.579 -0.035 RESID 9 (K): 3.822 -0.396 ----- 0.961 -1.444 -0.204 RESID 10 (R): 0.348 -0.273 ----- -0.264 0.397 -0.354 RESID 11 (H): -1.125 0.106 ----- -0.511 -2.036 0.017 RESID 12 (G): 1.157 ----- ----- -0.106 ----- -0.243 RESID 13 (G): 0.371 ----- ----- 0.130 ----- -0.012 RESID 14 (C): 0.934 -0.104 ----- -2.682 13.884 0.374 RESID 15 (S): 0.341 -0.116 ----- -0.982 0.116 0.269 DATA CS_STAT_INFO N RMS: 2.181 ppm Count: 14 Average Difference: -0.698 +/- 2.144 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 17 Average Difference: -0.072 +/- 0.382 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: 1.802 ppm Count: 14 Average Difference: 0.892 +/- 1.625 ppm DATA CS_STAT_INFO CB RMS: 7.707 ppm Count: 11 Average Difference: -3.675 +/- 7.105 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 14 Average Difference: -0.086 +/- 0.474 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 122.750 -0.818 RESID 2 (C): HA 4.595 4.595 4.614 -0.019 RESID 2 (C): CA 53.107 53.107 57.651 -4.544 RESID 2 (C): CB 40.932 40.932 31.469 9.463 RESID 2 (C): H 8.107 8.107 7.667 0.440 RESID 3 (A): N 126.160 126.160 122.716 3.444 RESID 3 (A): HA 3.913 3.913 4.080 -0.167 RESID 3 (A): CA 52.174 52.174 52.717 -0.543 RESID 3 (A): CB 19.322 19.322 19.015 0.307 RESID 3 (A): H 8.281 8.281 8.616 -0.335 RESID 4 (S): N 114.350 114.350 116.927 -2.577 RESID 4 (S): HA 4.068 4.068 4.015 0.053 RESID 4 (S): CA 60.061 60.061 58.704 1.357 RESID 4 (S): CB 62.898 62.898 62.698 0.200 RESID 4 (S): H 8.292 8.292 8.882 -0.590 RESID 5 (G): N 112.193 112.193 106.054 6.139 RESID 5 (G): CA 45.201 45.201 45.547 -0.346 RESID 5 (G): H 8.618 8.618 7.394 1.224 RESID 6 (C): N 118.252 118.252 117.355 0.897 RESID 6 (C): HA 4.998 4.998 4.078 0.920 RESID 6 (C): CA 55.916 55.916 60.481 -4.565 RESID 6 (C): CB 47.041 47.041 27.535 19.506 RESID 6 (C): H 7.941 7.941 7.836 0.105 RESID 7 (R): N 121.253 121.253 120.852 0.401 RESID 7 (R): HA 4.461 4.461 4.511 -0.050 RESID 7 (R): CA 55.039 55.039 54.821 0.218 RESID 7 (R): CB 32.252 32.252 32.094 0.158 RESID 7 (R): H 8.626 8.626 8.080 0.546 RESID 8 (K): N 123.490 123.490 121.773 1.717 RESID 8 (K): HA 4.361 4.361 4.787 -0.426 RESID 8 (K): CA 56.880 56.880 56.332 0.548 RESID 8 (K): CB 32.958 32.958 33.787 -0.829 RESID 8 (K): H 8.450 8.450 8.394 0.056 RESID 9 (K): N 124.147 124.147 119.960 4.187 RESID 9 (K): HA 4.295 4.295 4.654 -0.359 RESID 9 (K): CA 55.640 55.640 54.815 0.825 RESID 9 (K): CB 33.301 33.301 34.663 -1.362 RESID 9 (K): H 8.035 8.035 8.167 -0.132 RESID 10 (R): N 122.770 122.770 122.352 0.418 RESID 10 (R): HA 3.915 3.915 4.139 -0.224 RESID 10 (R): CA 58.177 58.177 58.261 -0.084 RESID 10 (R): CB 30.043 30.043 29.602 0.440 RESID 10 (R): H 8.587 8.587 8.919 -0.332 RESID 11 (H): N 115.588 115.588 114.034 1.554 RESID 11 (H): HA 4.608 4.608 4.442 0.166 RESID 11 (H): CA 55.459 55.459 56.083 -0.624 RESID 11 (H): CB 28.133 28.133 30.019 -1.886 RESID 11 (H): H 8.513 8.513 8.334 0.179 RESID 12 (G): N 108.461 108.461 107.094 1.367 RESID 12 (G): CA 45.018 45.018 45.114 -0.096 RESID 12 (G): H 7.823 7.823 8.165 -0.342 RESID 13 (G): N 108.511 108.511 108.032 0.479 RESID 13 (G): CA 44.621 44.621 44.434 0.187 RESID 13 (G): H 8.064 8.064 8.064 0.000 RESID 14 (C): N 118.343 118.343 117.326 1.017 RESID 14 (C): HA 5.069 5.069 5.281 -0.212 RESID 14 (C): CA 54.878 54.878 57.457 -2.579 RESID 14 (C): CB 43.567 43.567 29.889 13.678 RESID 14 (C): H 8.539 8.539 8.174 0.365 RESID 15 (S): N 119.360 119.360 118.216 1.144 RESID 15 (S): HA 4.623 4.623 4.838 -0.215 RESID 15 (S): CA 57.394 57.394 57.938 -0.544 RESID 15 (S): CB 63.882 63.882 63.916 -0.034 RESID 15 (S): H 9.184 9.184 8.862 0.322 N HA C CA CB H RESID 3 (A): 3.444 -0.167 ----- -0.543 0.307 -0.335 RESID 4 (S): -2.577 0.053 ----- 1.357 0.200 -0.590 RESID 5 (G): 6.139 ----- ----- -0.346 ----- 1.224 RESID 6 (C): 0.897 0.920 ----- -4.565 19.506 0.105 RESID 7 (R): 0.401 -0.050 ----- 0.218 0.158 0.546 RESID 8 (K): 1.717 -0.426 ----- 0.548 -0.829 0.056 RESID 9 (K): 4.187 -0.359 ----- 0.825 -1.362 -0.132 RESID 10 (R): 0.418 -0.224 ----- -0.084 0.440 -0.332 RESID 11 (H): 1.554 0.166 ----- -0.624 -1.886 0.179 RESID 12 (G): 1.367 ----- ----- -0.096 ----- -0.342 RESID 13 (G): 0.479 ----- ----- 0.187 ----- 0.000 RESID 14 (C): 1.017 -0.212 ----- -2.579 13.678 0.365 RESID 15 (S): 1.144 -0.215 ----- -0.544 -0.034 0.322 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 14 Average Difference: -1.383 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 17 Average Difference: -0.062 +/- 0.384 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: 1.930 ppm Count: 14 Average Difference: 0.771 +/- 1.836 ppm DATA CS_STAT_INFO CB RMS: 7.767 ppm Count: 11 Average Difference: -3.604 +/- 7.216 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 14 Average Difference: -0.108 +/- 0.466 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 123.555 -1.623 RESID 2 (C): HA 4.595 4.595 4.676 -0.081 RESID 2 (C): CA 53.107 53.107 57.901 -4.794 RESID 2 (C): CB 40.932 40.932 31.919 9.013 RESID 2 (C): H 8.107 8.107 8.154 -0.047 RESID 3 (A): N 126.160 126.160 122.528 3.632 RESID 3 (A): HA 3.913 3.913 3.959 -0.046 RESID 3 (A): CA 52.174 52.174 53.042 -0.869 RESID 3 (A): CB 19.322 19.322 18.970 0.352 RESID 3 (A): H 8.281 8.281 8.609 -0.328 RESID 4 (S): N 114.350 114.350 116.367 -2.017 RESID 4 (S): HA 4.068 4.068 4.006 0.062 RESID 4 (S): CA 60.061 60.061 58.811 1.250 RESID 4 (S): CB 62.898 62.898 62.739 0.160 RESID 4 (S): H 8.292 8.292 8.861 -0.569 RESID 5 (G): N 112.193 112.193 105.886 6.307 RESID 5 (G): CA 45.201 45.201 45.499 -0.298 RESID 5 (G): H 8.618 8.618 7.421 1.197 RESID 6 (C): N 118.252 118.252 117.141 1.111 RESID 6 (C): HA 4.998 4.998 4.039 0.959 RESID 6 (C): CA 55.916 55.916 60.472 -4.556 RESID 6 (C): CB 47.041 47.041 27.630 19.411 RESID 6 (C): H 7.941 7.941 7.770 0.171 RESID 7 (R): N 121.253 121.253 120.836 0.417 RESID 7 (R): HA 4.461 4.461 4.503 -0.042 RESID 7 (R): CA 55.039 55.039 55.395 -0.356 RESID 7 (R): CB 32.252 32.252 32.280 -0.028 RESID 7 (R): H 8.626 8.626 8.312 0.314 RESID 8 (K): N 123.490 123.490 121.447 2.043 RESID 8 (K): HA 4.361 4.361 4.903 -0.542 RESID 8 (K): CA 56.880 56.880 55.498 1.382 RESID 8 (K): CB 32.958 32.958 33.854 -0.896 RESID 8 (K): H 8.450 8.450 8.422 0.028 RESID 9 (K): N 124.147 124.147 119.075 5.072 RESID 9 (K): HA 4.295 4.295 4.657 -0.362 RESID 9 (K): CA 55.640 55.640 54.800 0.841 RESID 9 (K): CB 33.301 33.301 34.650 -1.349 RESID 9 (K): H 8.035 8.035 8.273 -0.238 RESID 10 (R): N 122.770 122.770 121.982 0.788 RESID 10 (R): HA 3.915 3.915 4.070 -0.155 RESID 10 (R): CA 58.177 58.177 58.381 -0.204 RESID 10 (R): CB 30.043 30.043 29.928 0.115 RESID 10 (R): H 8.587 8.587 9.060 -0.473 RESID 11 (H): N 115.588 115.588 114.477 1.111 RESID 11 (H): HA 4.608 4.608 4.497 0.111 RESID 11 (H): CA 55.459 55.459 56.518 -1.059 RESID 11 (H): CB 28.133 28.133 29.937 -1.804 RESID 11 (H): H 8.513 8.513 8.300 0.213 RESID 12 (G): N 108.461 108.461 107.520 0.941 RESID 12 (G): CA 45.018 45.018 45.151 -0.133 RESID 12 (G): H 7.823 7.823 8.232 -0.409 RESID 13 (G): N 108.511 108.511 107.897 0.614 RESID 13 (G): CA 44.621 44.621 44.328 0.293 RESID 13 (G): H 8.064 8.064 8.012 0.052 RESID 14 (C): N 118.343 118.343 116.527 1.816 RESID 14 (C): HA 5.069 5.069 5.260 -0.191 RESID 14 (C): CA 54.878 54.878 57.454 -2.576 RESID 14 (C): CB 43.567 43.567 30.495 13.072 RESID 14 (C): H 8.539 8.539 8.104 0.435 RESID 15 (S): N 119.360 119.360 118.058 1.302 RESID 15 (S): HA 4.623 4.623 4.788 -0.165 RESID 15 (S): CA 57.394 57.394 57.190 0.204 RESID 15 (S): CB 63.882 63.882 63.059 0.823 RESID 15 (S): H 9.184 9.184 8.788 0.396 N HA C CA CB H RESID 3 (A): 3.632 -0.046 ----- -0.869 0.352 -0.328 RESID 4 (S): -2.017 0.062 ----- 1.250 0.160 -0.569 RESID 5 (G): 6.307 ----- ----- -0.298 ----- 1.197 RESID 6 (C): 1.111 0.959 ----- -4.556 19.411 0.171 RESID 7 (R): 0.417 -0.042 ----- -0.356 -0.028 0.314 RESID 8 (K): 2.043 -0.542 ----- 1.382 -0.896 0.028 RESID 9 (K): 5.072 -0.362 ----- 0.841 -1.349 -0.238 RESID 10 (R): 0.788 -0.155 ----- -0.204 0.115 -0.473 RESID 11 (H): 1.111 0.111 ----- -1.059 -1.804 0.213 RESID 12 (G): 0.941 ----- ----- -0.133 ----- -0.409 RESID 13 (G): 0.614 ----- ----- 0.293 ----- 0.052 RESID 14 (C): 1.816 -0.191 ----- -2.576 13.072 0.435 RESID 15 (S): 1.302 -0.165 ----- 0.204 0.823 0.396 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 14 Average Difference: -1.537 +/- 2.254 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 17 Average Difference: -0.064 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.015 ppm Count: 14 Average Difference: 0.777 +/- 1.929 ppm DATA CS_STAT_INFO CB RMS: 7.602 ppm Count: 11 Average Difference: -3.534 +/- 7.059 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 14 Average Difference: -0.053 +/- 0.464 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 122.859 -0.927 RESID 2 (C): HA 4.595 4.595 4.647 -0.052 RESID 2 (C): CA 53.107 53.107 57.747 -4.640 RESID 2 (C): CB 40.932 40.932 31.877 9.055 RESID 2 (C): H 8.107 8.107 8.040 0.067 RESID 3 (A): N 126.160 126.160 122.819 3.341 RESID 3 (A): HA 3.913 3.913 3.963 -0.050 RESID 3 (A): CA 52.174 52.174 53.096 -0.922 RESID 3 (A): CB 19.322 19.322 18.954 0.368 RESID 3 (A): H 8.281 8.281 8.603 -0.322 RESID 4 (S): N 114.350 114.350 116.632 -2.282 RESID 4 (S): HA 4.068 4.068 4.021 0.047 RESID 4 (S): CA 60.061 60.061 58.714 1.347 RESID 4 (S): CB 62.898 62.898 62.603 0.295 RESID 4 (S): H 8.292 8.292 8.900 -0.608 RESID 5 (G): N 112.193 112.193 106.188 6.005 RESID 5 (G): CA 45.201 45.201 45.556 -0.355 RESID 5 (G): H 8.618 8.618 7.439 1.179 RESID 6 (C): N 118.252 118.252 117.043 1.209 RESID 6 (C): HA 4.998 4.998 4.016 0.982 RESID 6 (C): CA 55.916 55.916 60.332 -4.416 RESID 6 (C): CB 47.041 47.041 27.645 19.396 RESID 6 (C): H 7.941 7.941 7.737 0.204 RESID 7 (R): N 121.253 121.253 120.559 0.694 RESID 7 (R): HA 4.461 4.461 4.533 -0.072 RESID 7 (R): CA 55.039 55.039 54.394 0.645 RESID 7 (R): CB 32.252 32.252 32.258 -0.006 RESID 7 (R): H 8.626 8.626 8.220 0.406 RESID 8 (K): N 123.490 123.490 121.990 1.500 RESID 8 (K): HA 4.361 4.361 4.919 -0.558 RESID 8 (K): CA 56.880 56.880 55.447 1.433 RESID 8 (K): CB 32.958 32.958 33.644 -0.686 RESID 8 (K): H 8.450 8.450 8.413 0.037 RESID 9 (K): N 124.147 124.147 119.419 4.728 RESID 9 (K): HA 4.295 4.295 4.702 -0.407 RESID 9 (K): CA 55.640 55.640 54.639 1.001 RESID 9 (K): CB 33.301 33.301 34.836 -1.535 RESID 9 (K): H 8.035 8.035 8.177 -0.142 RESID 10 (R): N 122.770 122.770 122.022 0.748 RESID 10 (R): HA 3.915 3.915 4.116 -0.201 RESID 10 (R): CA 58.177 58.177 58.460 -0.283 RESID 10 (R): CB 30.043 30.043 30.159 -0.116 RESID 10 (R): H 8.587 8.587 8.973 -0.386 RESID 11 (H): N 115.588 115.588 113.949 1.639 RESID 11 (H): HA 4.608 4.608 4.474 0.134 RESID 11 (H): CA 55.459 55.459 56.269 -0.810 RESID 11 (H): CB 28.133 28.133 30.135 -2.002 RESID 11 (H): H 8.513 8.513 8.406 0.107 RESID 12 (G): N 108.461 108.461 107.233 1.228 RESID 12 (G): CA 45.018 45.018 45.131 -0.113 RESID 12 (G): H 7.823 7.823 8.213 -0.390 RESID 13 (G): N 108.511 108.511 107.891 0.620 RESID 13 (G): CA 44.621 44.621 44.261 0.360 RESID 13 (G): H 8.064 8.064 8.029 0.035 RESID 14 (C): N 118.343 118.343 116.238 2.105 RESID 14 (C): HA 5.069 5.069 5.235 -0.166 RESID 14 (C): CA 54.878 54.878 57.440 -2.562 RESID 14 (C): CB 43.567 43.567 30.598 12.969 RESID 14 (C): H 8.539 8.539 8.072 0.467 RESID 15 (S): N 119.360 119.360 117.591 1.769 RESID 15 (S): HA 4.623 4.623 4.786 -0.163 RESID 15 (S): CA 57.394 57.394 57.376 0.018 RESID 15 (S): CB 63.882 63.882 63.340 0.542 RESID 15 (S): H 9.184 9.184 8.743 0.441 N HA C CA CB H RESID 3 (A): 3.341 -0.050 ----- -0.922 0.368 -0.322 RESID 4 (S): -2.282 0.047 ----- 1.347 0.295 -0.608 RESID 5 (G): 6.005 ----- ----- -0.355 ----- 1.179 RESID 6 (C): 1.209 0.982 ----- -4.416 19.396 0.204 RESID 7 (R): 0.694 -0.072 ----- 0.645 -0.006 0.406 RESID 8 (K): 1.500 -0.558 ----- 1.433 -0.686 0.037 RESID 9 (K): 4.728 -0.407 ----- 1.001 -1.535 -0.142 RESID 10 (R): 0.748 -0.201 ----- -0.283 -0.116 -0.386 RESID 11 (H): 1.639 0.134 ----- -0.810 -2.002 0.107 RESID 12 (G): 1.228 ----- ----- -0.113 ----- -0.390 RESID 13 (G): 0.620 ----- ----- 0.360 ----- 0.035 RESID 14 (C): 2.105 -0.166 ----- -2.562 12.969 0.467 RESID 15 (S): 1.769 -0.163 ----- 0.018 0.542 0.441 DATA CS_STAT_INFO N RMS: 2.571 ppm Count: 14 Average Difference: -1.598 +/- 2.090 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 17 Average Difference: -0.060 +/- 0.402 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: 1.977 ppm Count: 14 Average Difference: 0.664 +/- 1.933 ppm DATA CS_STAT_INFO CB RMS: 7.590 ppm Count: 11 Average Difference: -3.480 +/- 7.075 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 14 Average Difference: -0.078 +/- 0.459 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 122.598 -0.666 RESID 2 (C): HA 4.595 4.595 4.519 0.076 RESID 2 (C): CA 53.107 53.107 58.022 -4.915 RESID 2 (C): CB 40.932 40.932 31.687 9.245 RESID 2 (C): H 8.107 8.107 7.749 0.358 RESID 3 (A): N 126.160 126.160 122.830 3.330 RESID 3 (A): HA 3.913 3.913 3.978 -0.065 RESID 3 (A): CA 52.174 52.174 53.032 -0.858 RESID 3 (A): CB 19.322 19.322 18.973 0.349 RESID 3 (A): H 8.281 8.281 8.563 -0.282 RESID 4 (S): N 114.350 114.350 116.764 -2.414 RESID 4 (S): HA 4.068 4.068 4.005 0.063 RESID 4 (S): CA 60.061 60.061 58.888 1.173 RESID 4 (S): CB 62.898 62.898 62.619 0.279 RESID 4 (S): H 8.292 8.292 8.861 -0.569 RESID 5 (G): N 112.193 112.193 106.591 5.602 RESID 5 (G): CA 45.201 45.201 45.524 -0.323 RESID 5 (G): H 8.618 8.618 7.428 1.190 RESID 6 (C): N 118.252 118.252 117.305 0.947 RESID 6 (C): HA 4.998 4.998 4.115 0.883 RESID 6 (C): CA 55.916 55.916 60.257 -4.340 RESID 6 (C): CB 47.041 47.041 27.831 19.210 RESID 6 (C): H 7.941 7.941 7.637 0.304 RESID 7 (R): N 121.253 121.253 121.626 -0.373 RESID 7 (R): HA 4.461 4.461 4.519 -0.058 RESID 7 (R): CA 55.039 55.039 54.823 0.216 RESID 7 (R): CB 32.252 32.252 31.929 0.323 RESID 7 (R): H 8.626 8.626 8.290 0.336 RESID 8 (K): N 123.490 123.490 125.128 -1.638 RESID 8 (K): HA 4.361 4.361 4.418 -0.057 RESID 8 (K): CA 56.880 56.880 57.555 -0.675 RESID 8 (K): CB 32.958 32.958 33.164 -0.206 RESID 8 (K): H 8.450 8.450 8.651 -0.201 RESID 9 (K): N 124.147 124.147 121.027 3.120 RESID 9 (K): HA 4.295 4.295 4.593 -0.298 RESID 9 (K): CA 55.640 55.640 54.545 1.095 RESID 9 (K): CB 33.301 33.301 34.233 -0.933 RESID 9 (K): H 8.035 8.035 8.137 -0.102 RESID 10 (R): N 122.770 122.770 121.350 1.420 RESID 10 (R): HA 3.915 3.915 4.150 -0.235 RESID 10 (R): CA 58.177 58.177 58.272 -0.095 RESID 10 (R): CB 30.043 30.043 30.175 -0.132 RESID 10 (R): H 8.587 8.587 8.806 -0.219 RESID 11 (H): N 115.588 115.588 114.093 1.495 RESID 11 (H): HA 4.608 4.608 4.476 0.132 RESID 11 (H): CA 55.459 55.459 55.857 -0.398 RESID 11 (H): CB 28.133 28.133 30.017 -1.883 RESID 11 (H): H 8.513 8.513 8.227 0.286 RESID 12 (G): N 108.461 108.461 106.914 1.547 RESID 12 (G): CA 45.018 45.018 45.105 -0.087 RESID 12 (G): H 7.823 7.823 7.819 0.004 RESID 13 (G): N 108.511 108.511 108.182 0.329 RESID 13 (G): CA 44.621 44.621 44.551 0.070 RESID 13 (G): H 8.064 8.064 8.062 0.002 RESID 14 (C): N 118.343 118.343 117.865 0.478 RESID 14 (C): HA 5.069 5.069 4.706 0.363 RESID 14 (C): CA 54.878 54.878 57.746 -2.868 RESID 14 (C): CB 43.567 43.567 28.196 15.371 RESID 14 (C): H 8.539 8.539 8.231 0.308 RESID 15 (S): N 119.360 119.360 119.583 -0.223 RESID 15 (S): HA 4.623 4.623 4.546 0.077 RESID 15 (S): CA 57.394 57.394 59.024 -1.630 RESID 15 (S): CB 63.882 63.882 63.961 -0.079 RESID 15 (S): H 9.184 9.184 8.751 0.433 N HA C CA CB H RESID 3 (A): 3.330 -0.065 ----- -0.858 0.349 -0.282 RESID 4 (S): -2.414 0.063 ----- 1.173 0.279 -0.569 RESID 5 (G): 5.602 ----- ----- -0.323 ----- 1.190 RESID 6 (C): 0.947 0.883 ----- -4.340 19.210 0.304 RESID 7 (R): -0.373 -0.058 ----- 0.216 0.323 0.336 RESID 8 (K): -1.638 -0.057 ----- -0.675 -0.206 -0.201 RESID 9 (K): 3.120 -0.298 ----- 1.095 -0.933 -0.102 RESID 10 (R): 1.420 -0.235 ----- -0.095 -0.132 -0.219 RESID 11 (H): 1.495 0.132 ----- -0.398 -1.883 0.286 RESID 12 (G): 1.547 ----- ----- -0.087 ----- 0.004 RESID 13 (G): 0.329 ----- ----- 0.070 ----- 0.002 RESID 14 (C): 0.478 0.363 ----- -2.868 15.371 0.308 RESID 15 (S): -0.223 0.077 ----- -1.630 -0.079 0.433 DATA CS_STAT_INFO N RMS: 2.224 ppm Count: 14 Average Difference: -0.925 +/- 2.098 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 17 Average Difference: -0.157 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.035 ppm Count: 14 Average Difference: 0.974 +/- 1.854 ppm DATA CS_STAT_INFO CB RMS: 7.952 ppm Count: 11 Average Difference: -3.777 +/- 7.339 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 14 Average Difference: -0.132 +/- 0.427 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 121.951 -0.019 RESID 2 (C): HA 4.595 4.595 4.642 -0.047 RESID 2 (C): CA 53.107 53.107 57.998 -4.891 RESID 2 (C): CB 40.932 40.932 31.717 9.215 RESID 2 (C): H 8.107 8.107 7.750 0.357 RESID 3 (A): N 126.160 126.160 122.557 3.603 RESID 3 (A): HA 3.913 3.913 4.078 -0.165 RESID 3 (A): CA 52.174 52.174 52.586 -0.412 RESID 3 (A): CB 19.322 19.322 18.985 0.337 RESID 3 (A): H 8.281 8.281 8.595 -0.314 RESID 4 (S): N 114.350 114.350 116.695 -2.345 RESID 4 (S): HA 4.068 4.068 4.001 0.067 RESID 4 (S): CA 60.061 60.061 58.476 1.585 RESID 4 (S): CB 62.898 62.898 62.617 0.281 RESID 4 (S): H 8.292 8.292 8.858 -0.566 RESID 5 (G): N 112.193 112.193 106.228 5.965 RESID 5 (G): CA 45.201 45.201 45.467 -0.266 RESID 5 (G): H 8.618 8.618 7.378 1.240 RESID 6 (C): N 118.252 118.252 117.278 0.974 RESID 6 (C): HA 4.998 4.998 4.103 0.895 RESID 6 (C): CA 55.916 55.916 60.351 -4.435 RESID 6 (C): CB 47.041 47.041 27.915 19.126 RESID 6 (C): H 7.941 7.941 7.665 0.276 RESID 7 (R): N 121.253 121.253 121.687 -0.434 RESID 7 (R): HA 4.461 4.461 4.504 -0.043 RESID 7 (R): CA 55.039 55.039 54.845 0.194 RESID 7 (R): CB 32.252 32.252 31.339 0.913 RESID 7 (R): H 8.626 8.626 8.285 0.341 RESID 8 (K): N 123.490 123.490 125.838 -2.348 RESID 8 (K): HA 4.361 4.361 4.281 0.080 RESID 8 (K): CA 56.880 56.880 57.730 -0.850 RESID 8 (K): CB 32.958 32.958 33.163 -0.206 RESID 8 (K): H 8.450 8.450 8.644 -0.194 RESID 9 (K): N 124.147 124.147 121.707 2.440 RESID 9 (K): HA 4.295 4.295 4.678 -0.383 RESID 9 (K): CA 55.640 55.640 54.622 1.018 RESID 9 (K): CB 33.301 33.301 34.991 -1.690 RESID 9 (K): H 8.035 8.035 8.184 -0.149 RESID 10 (R): N 122.770 122.770 124.639 -1.869 RESID 10 (R): HA 3.915 3.915 4.067 -0.152 RESID 10 (R): CA 58.177 58.177 58.348 -0.171 RESID 10 (R): CB 30.043 30.043 29.312 0.731 RESID 10 (R): H 8.587 8.587 8.887 -0.300 RESID 11 (H): N 115.588 115.588 115.508 0.080 RESID 11 (H): HA 4.608 4.608 4.502 0.106 RESID 11 (H): CA 55.459 55.459 56.635 -1.176 RESID 11 (H): CB 28.133 28.133 30.029 -1.896 RESID 11 (H): H 8.513 8.513 8.292 0.221 RESID 12 (G): N 108.461 108.461 107.418 1.043 RESID 12 (G): CA 45.018 45.018 45.170 -0.152 RESID 12 (G): H 7.823 7.823 8.326 -0.503 RESID 13 (G): N 108.511 108.511 107.383 1.128 RESID 13 (G): CA 44.621 44.621 44.107 0.514 RESID 13 (G): H 8.064 8.064 7.897 0.167 RESID 14 (C): N 118.343 118.343 117.682 0.661 RESID 14 (C): HA 5.069 5.069 4.781 0.288 RESID 14 (C): CA 54.878 54.878 57.766 -2.888 RESID 14 (C): CB 43.567 43.567 28.229 15.338 RESID 14 (C): H 8.539 8.539 8.205 0.334 RESID 15 (S): N 119.360 119.360 120.092 -0.732 RESID 15 (S): HA 4.623 4.623 4.481 0.142 RESID 15 (S): CA 57.394 57.394 59.713 -2.319 RESID 15 (S): CB 63.882 63.882 63.597 0.285 RESID 15 (S): H 9.184 9.184 8.822 0.361 N HA C CA CB H RESID 3 (A): 3.603 -0.165 ----- -0.412 0.337 -0.314 RESID 4 (S): -2.345 0.067 ----- 1.585 0.281 -0.566 RESID 5 (G): 5.965 ----- ----- -0.266 ----- 1.240 RESID 6 (C): 0.974 0.895 ----- -4.435 19.126 0.276 RESID 7 (R): -0.434 -0.043 ----- 0.194 0.913 0.341 RESID 8 (K): -2.348 0.080 ----- -0.850 -0.206 -0.194 RESID 9 (K): 2.440 -0.383 ----- 1.018 -1.690 -0.149 RESID 10 (R): -1.869 -0.152 ----- -0.171 0.731 -0.300 RESID 11 (H): 0.080 0.106 ----- -1.176 -1.896 0.221 RESID 12 (G): 1.043 ----- ----- -0.152 ----- -0.503 RESID 13 (G): 1.128 ----- ----- 0.514 ----- 0.167 RESID 14 (C): 0.661 0.288 ----- -2.888 15.338 0.334 RESID 15 (S): -0.732 0.142 ----- -2.319 0.285 0.361 DATA CS_STAT_INFO N RMS: 2.291 ppm Count: 14 Average Difference: -0.582 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 17 Average Difference: -0.138 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.131 ppm Count: 14 Average Difference: 1.018 +/- 1.943 ppm DATA CS_STAT_INFO CB RMS: 7.943 ppm Count: 11 Average Difference: -3.858 +/- 7.283 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 14 Average Difference: -0.091 +/- 0.471 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 124.180 -2.248 RESID 2 (C): HA 4.595 4.595 4.668 -0.073 RESID 2 (C): CA 53.107 53.107 57.465 -4.358 RESID 2 (C): CB 40.932 40.932 31.217 9.715 RESID 2 (C): H 8.107 8.107 7.995 0.112 RESID 3 (A): N 126.160 126.160 123.201 2.959 RESID 3 (A): HA 3.913 3.913 4.044 -0.131 RESID 3 (A): CA 52.174 52.174 53.086 -0.912 RESID 3 (A): CB 19.322 19.322 19.026 0.296 RESID 3 (A): H 8.281 8.281 8.601 -0.320 RESID 4 (S): N 114.350 114.350 117.103 -2.753 RESID 4 (S): HA 4.068 4.068 4.087 -0.019 RESID 4 (S): CA 60.061 60.061 59.368 0.693 RESID 4 (S): CB 62.898 62.898 62.727 0.171 RESID 4 (S): H 8.292 8.292 8.918 -0.626 RESID 5 (G): N 112.193 112.193 106.460 5.733 RESID 5 (G): CA 45.201 45.201 45.606 -0.405 RESID 5 (G): H 8.618 8.618 7.379 1.239 RESID 6 (C): N 118.252 118.252 117.198 1.054 RESID 6 (C): HA 4.998 4.998 4.013 0.985 RESID 6 (C): CA 55.916 55.916 60.391 -4.475 RESID 6 (C): CB 47.041 47.041 27.650 19.391 RESID 6 (C): H 7.941 7.941 7.791 0.150 RESID 7 (R): N 121.253 121.253 120.291 0.962 RESID 7 (R): HA 4.461 4.461 4.567 -0.106 RESID 7 (R): CA 55.039 55.039 54.326 0.713 RESID 7 (R): CB 32.252 32.252 31.956 0.296 RESID 7 (R): H 8.626 8.626 7.932 0.694 RESID 8 (K): N 123.490 123.490 121.890 1.600 RESID 8 (K): HA 4.361 4.361 4.732 -0.371 RESID 8 (K): CA 56.880 56.880 56.388 0.492 RESID 8 (K): CB 32.958 32.958 33.740 -0.782 RESID 8 (K): H 8.450 8.450 8.420 0.030 RESID 9 (K): N 124.147 124.147 120.292 3.855 RESID 9 (K): HA 4.295 4.295 4.629 -0.334 RESID 9 (K): CA 55.640 55.640 54.774 0.866 RESID 9 (K): CB 33.301 33.301 34.241 -0.940 RESID 9 (K): H 8.035 8.035 8.416 -0.381 RESID 10 (R): N 122.770 122.770 123.283 -0.513 RESID 10 (R): HA 3.915 3.915 4.153 -0.238 RESID 10 (R): CA 58.177 58.177 58.411 -0.234 RESID 10 (R): CB 30.043 30.043 29.588 0.455 RESID 10 (R): H 8.587 8.587 9.036 -0.449 RESID 11 (H): N 115.588 115.588 116.304 -0.716 RESID 11 (H): HA 4.608 4.608 4.530 0.078 RESID 11 (H): CA 55.459 55.459 56.764 -1.305 RESID 11 (H): CB 28.133 28.133 30.244 -2.111 RESID 11 (H): H 8.513 8.513 8.507 0.006 RESID 12 (G): N 108.461 108.461 108.014 0.447 RESID 12 (G): CA 45.018 45.018 45.161 -0.143 RESID 12 (G): H 7.823 7.823 8.269 -0.446 RESID 13 (G): N 108.511 108.511 107.317 1.194 RESID 13 (G): CA 44.621 44.621 44.001 0.620 RESID 13 (G): H 8.064 8.064 7.938 0.126 RESID 14 (C): N 118.343 118.343 117.627 0.716 RESID 14 (C): HA 5.069 5.069 5.198 -0.129 RESID 14 (C): CA 54.878 54.878 57.557 -2.679 RESID 14 (C): CB 43.567 43.567 29.165 14.402 RESID 14 (C): H 8.539 8.539 8.196 0.343 RESID 15 (S): N 119.360 119.360 119.631 -0.271 RESID 15 (S): HA 4.623 4.623 4.665 -0.042 RESID 15 (S): CA 57.394 57.394 58.611 -1.217 RESID 15 (S): CB 63.882 63.882 63.220 0.662 RESID 15 (S): H 9.184 9.184 8.764 0.420 N HA C CA CB H RESID 3 (A): 2.959 -0.131 ----- -0.912 0.296 -0.320 RESID 4 (S): -2.753 -0.019 ----- 0.693 0.171 -0.626 RESID 5 (G): 5.733 ----- ----- -0.405 ----- 1.239 RESID 6 (C): 1.054 0.985 ----- -4.475 19.391 0.150 RESID 7 (R): 0.962 -0.106 ----- 0.713 0.296 0.694 RESID 8 (K): 1.600 -0.371 ----- 0.492 -0.782 0.030 RESID 9 (K): 3.855 -0.334 ----- 0.866 -0.940 -0.381 RESID 10 (R): -0.513 -0.238 ----- -0.234 0.455 -0.449 RESID 11 (H): -0.716 0.078 ----- -1.305 -2.111 0.006 RESID 12 (G): 0.447 ----- ----- -0.143 ----- -0.446 RESID 13 (G): 1.194 ----- ----- 0.620 ----- 0.126 RESID 14 (C): 0.716 -0.129 ----- -2.679 14.402 0.343 RESID 15 (S): -0.271 -0.042 ----- -1.217 0.662 0.420 DATA CS_STAT_INFO N RMS: 2.341 ppm Count: 14 Average Difference: -0.859 +/- 2.260 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 17 Average Difference: -0.071 +/- 0.398 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: 1.942 ppm Count: 14 Average Difference: 0.882 +/- 1.796 ppm DATA CS_STAT_INFO CB RMS: 7.889 ppm Count: 11 Average Difference: -3.778 +/- 7.264 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 14 Average Difference: -0.064 +/- 0.507 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 122.467 -0.535 RESID 2 (C): HA 4.595 4.595 4.720 -0.125 RESID 2 (C): CA 53.107 53.107 57.530 -4.423 RESID 2 (C): CB 40.932 40.932 31.419 9.513 RESID 2 (C): H 8.107 8.107 7.994 0.113 RESID 3 (A): N 126.160 126.160 123.015 3.145 RESID 3 (A): HA 3.913 3.913 4.108 -0.195 RESID 3 (A): CA 52.174 52.174 52.801 -0.627 RESID 3 (A): CB 19.322 19.322 18.919 0.404 RESID 3 (A): H 8.281 8.281 8.613 -0.332 RESID 4 (S): N 114.350 114.350 117.020 -2.670 RESID 4 (S): HA 4.068 4.068 4.056 0.012 RESID 4 (S): CA 60.061 60.061 59.190 0.871 RESID 4 (S): CB 62.898 62.898 62.653 0.245 RESID 4 (S): H 8.292 8.292 8.871 -0.579 RESID 5 (G): N 112.193 112.193 106.805 5.388 RESID 5 (G): CA 45.201 45.201 45.569 -0.368 RESID 5 (G): H 8.618 8.618 7.312 1.306 RESID 6 (C): N 118.252 118.252 116.904 1.348 RESID 6 (C): HA 4.998 4.998 4.130 0.868 RESID 6 (C): CA 55.916 55.916 59.254 -3.338 RESID 6 (C): CB 47.041 47.041 28.044 18.997 RESID 6 (C): H 7.941 7.941 7.653 0.288 RESID 7 (R): N 121.253 121.253 121.783 -0.530 RESID 7 (R): HA 4.461 4.461 4.461 0.000 RESID 7 (R): CA 55.039 55.039 54.652 0.387 RESID 7 (R): CB 32.252 32.252 31.491 0.761 RESID 7 (R): H 8.626 8.626 8.617 0.009 RESID 8 (K): N 123.490 123.490 122.429 1.061 RESID 8 (K): HA 4.361 4.361 4.823 -0.462 RESID 8 (K): CA 56.880 56.880 55.878 1.002 RESID 8 (K): CB 32.958 32.958 33.629 -0.671 RESID 8 (K): H 8.450 8.450 8.466 -0.016 RESID 9 (K): N 124.147 124.147 118.478 5.669 RESID 9 (K): HA 4.295 4.295 4.631 -0.336 RESID 9 (K): CA 55.640 55.640 54.884 0.756 RESID 9 (K): CB 33.301 33.301 35.036 -1.735 RESID 9 (K): H 8.035 8.035 8.306 -0.271 RESID 10 (R): N 122.770 122.770 122.115 0.655 RESID 10 (R): HA 3.915 3.915 4.051 -0.136 RESID 10 (R): CA 58.177 58.177 58.449 -0.272 RESID 10 (R): CB 30.043 30.043 29.494 0.549 RESID 10 (R): H 8.587 8.587 9.072 -0.485 RESID 11 (H): N 115.588 115.588 116.121 -0.533 RESID 11 (H): HA 4.608 4.608 4.513 0.095 RESID 11 (H): CA 55.459 55.459 56.568 -1.109 RESID 11 (H): CB 28.133 28.133 30.002 -1.869 RESID 11 (H): H 8.513 8.513 8.256 0.257 RESID 12 (G): N 108.461 108.461 106.820 1.641 RESID 12 (G): CA 45.018 45.018 45.231 -0.213 RESID 12 (G): H 7.823 7.823 8.149 -0.326 RESID 13 (G): N 108.511 108.511 107.187 1.324 RESID 13 (G): CA 44.621 44.621 44.385 0.236 RESID 13 (G): H 8.064 8.064 7.894 0.170 RESID 14 (C): N 118.343 118.343 116.752 1.591 RESID 14 (C): HA 5.069 5.069 5.235 -0.166 RESID 14 (C): CA 54.878 54.878 57.397 -2.518 RESID 14 (C): CB 43.567 43.567 30.795 12.772 RESID 14 (C): H 8.539 8.539 8.138 0.401 RESID 15 (S): N 119.360 119.360 118.108 1.252 RESID 15 (S): HA 4.623 4.623 4.768 -0.145 RESID 15 (S): CA 57.394 57.394 57.271 0.123 RESID 15 (S): CB 63.882 63.882 62.633 1.249 RESID 15 (S): H 9.184 9.184 8.734 0.450 N HA C CA CB H RESID 3 (A): 3.145 -0.195 ----- -0.627 0.404 -0.332 RESID 4 (S): -2.670 0.012 ----- 0.871 0.245 -0.579 RESID 5 (G): 5.388 ----- ----- -0.368 ----- 1.306 RESID 6 (C): 1.348 0.868 ----- -3.338 18.997 0.288 RESID 7 (R): -0.530 0.000 ----- 0.387 0.761 0.009 RESID 8 (K): 1.061 -0.462 ----- 1.002 -0.671 -0.016 RESID 9 (K): 5.669 -0.336 ----- 0.756 -1.735 -0.271 RESID 10 (R): 0.655 -0.136 ----- -0.272 0.549 -0.485 RESID 11 (H): -0.533 0.095 ----- -1.109 -1.869 0.257 RESID 12 (G): 1.641 ----- ----- -0.213 ----- -0.326 RESID 13 (G): 1.324 ----- ----- 0.236 ----- 0.170 RESID 14 (C): 1.591 -0.166 ----- -2.518 12.772 0.401 RESID 15 (S): 1.252 -0.145 ----- 0.123 1.249 0.450 DATA CS_STAT_INFO N RMS: 2.549 ppm Count: 14 Average Difference: -1.343 +/- 2.248 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 17 Average Difference: -0.075 +/- 0.374 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: 1.721 ppm Count: 14 Average Difference: 0.678 +/- 1.642 ppm DATA CS_STAT_INFO CB RMS: 7.533 ppm Count: 11 Average Difference: -3.656 +/- 6.907 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 14 Average Difference: -0.070 +/- 0.485 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 121.932 121.932 123.755 -1.823 RESID 2 (C): HA 4.595 4.595 4.651 -0.056 RESID 2 (C): CA 53.107 53.107 57.542 -4.435 RESID 2 (C): CB 40.932 40.932 31.543 9.389 RESID 2 (C): H 8.107 8.107 8.217 -0.110 RESID 3 (A): N 126.160 126.160 122.522 3.638 RESID 3 (A): HA 3.913 3.913 4.071 -0.158 RESID 3 (A): CA 52.174 52.174 52.942 -0.768 RESID 3 (A): CB 19.322 19.322 18.917 0.405 RESID 3 (A): H 8.281 8.281 8.540 -0.259 RESID 4 (S): N 114.350 114.350 116.812 -2.462 RESID 4 (S): HA 4.068 4.068 4.070 -0.002 RESID 4 (S): CA 60.061 60.061 58.660 1.401 RESID 4 (S): CB 62.898 62.898 62.600 0.298 RESID 4 (S): H 8.292 8.292 8.968 -0.676 RESID 5 (G): N 112.193 112.193 106.182 6.011 RESID 5 (G): CA 45.201 45.201 45.471 -0.270 RESID 5 (G): H 8.618 8.618 7.297 1.321 RESID 6 (C): N 118.252 118.252 117.614 0.638 RESID 6 (C): HA 4.998 4.998 4.052 0.946 RESID 6 (C): CA 55.916 55.916 60.566 -4.649 RESID 6 (C): CB 47.041 47.041 27.689 19.352 RESID 6 (C): H 7.941 7.941 7.661 0.280 RESID 7 (R): N 121.253 121.253 120.327 0.926 RESID 7 (R): HA 4.461 4.461 4.539 -0.078 RESID 7 (R): CA 55.039 55.039 54.755 0.284 RESID 7 (R): CB 32.252 32.252 32.294 -0.042 RESID 7 (R): H 8.626 8.626 8.066 0.560 RESID 8 (K): N 123.490 123.490 120.592 2.898 RESID 8 (K): HA 4.361 4.361 4.548 -0.187 RESID 8 (K): CA 56.880 56.880 56.200 0.680 RESID 8 (K): CB 32.958 32.958 34.037 -1.079 RESID 8 (K): H 8.450 8.450 8.415 0.035 RESID 9 (K): N 124.147 124.147 119.422 4.725 RESID 9 (K): HA 4.295 4.295 4.619 -0.324 RESID 9 (K): CA 55.640 55.640 55.042 0.598 RESID 9 (K): CB 33.301 33.301 34.763 -1.462 RESID 9 (K): H 8.035 8.035 8.404 -0.369 RESID 10 (R): N 122.770 122.770 123.071 -0.301 RESID 10 (R): HA 3.915 3.915 4.219 -0.304 RESID 10 (R): CA 58.177 58.177 58.369 -0.192 RESID 10 (R): CB 30.043 30.043 29.812 0.230 RESID 10 (R): H 8.587 8.587 8.970 -0.383 RESID 11 (H): N 115.588 115.588 116.812 -1.224 RESID 11 (H): HA 4.608 4.608 4.508 0.100 RESID 11 (H): CA 55.459 55.459 56.087 -0.628 RESID 11 (H): CB 28.133 28.133 30.173 -2.040 RESID 11 (H): H 8.513 8.513 8.535 -0.022 RESID 12 (G): N 108.461 108.461 107.586 0.875 RESID 12 (G): CA 45.018 45.018 45.123 -0.105 RESID 12 (G): H 7.823 7.823 7.962 -0.139 RESID 13 (G): N 108.511 108.511 107.966 0.545 RESID 13 (G): CA 44.621 44.621 44.392 0.229 RESID 13 (G): H 8.064 8.064 8.048 0.016 RESID 14 (C): N 118.343 118.343 117.151 1.192 RESID 14 (C): HA 5.069 5.069 5.150 -0.081 RESID 14 (C): CA 54.878 54.878 57.570 -2.692 RESID 14 (C): CB 43.567 43.567 29.413 14.154 RESID 14 (C): H 8.539 8.539 8.124 0.415 RESID 15 (S): N 119.360 119.360 119.128 0.232 RESID 15 (S): HA 4.623 4.623 4.674 -0.051 RESID 15 (S): CA 57.394 57.394 58.611 -1.217 RESID 15 (S): CB 63.882 63.882 63.654 0.228 RESID 15 (S): H 9.184 9.184 8.558 0.626 N HA C CA CB H RESID 3 (A): 3.638 -0.158 ----- -0.768 0.405 -0.259 RESID 4 (S): -2.462 -0.002 ----- 1.401 0.298 -0.676 RESID 5 (G): 6.011 ----- ----- -0.270 ----- 1.321 RESID 6 (C): 0.638 0.946 ----- -4.649 19.352 0.280 RESID 7 (R): 0.926 -0.078 ----- 0.284 -0.042 0.560 RESID 8 (K): 2.898 -0.187 ----- 0.680 -1.079 0.035 RESID 9 (K): 4.725 -0.324 ----- 0.598 -1.462 -0.369 RESID 10 (R): -0.301 -0.304 ----- -0.192 0.230 -0.383 RESID 11 (H): -1.224 0.100 ----- -0.628 -2.040 -0.022 RESID 12 (G): 0.875 ----- ----- -0.105 ----- -0.139 RESID 13 (G): 0.545 ----- ----- 0.229 ----- 0.016 RESID 14 (C): 1.192 -0.081 ----- -2.692 14.154 0.415 RESID 15 (S): 0.232 -0.051 ----- -1.217 0.228 0.626 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 14 Average Difference: -1.134 +/- 2.432 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 17 Average Difference: -0.094 +/- 0.382 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: 1.965 ppm Count: 14 Average Difference: 0.840 +/- 1.843 ppm DATA CS_STAT_INFO CB RMS: 7.809 ppm Count: 11 Average Difference: -3.585 +/- 7.276 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 14 Average Difference: -0.092 +/- 0.513 ppm