For BMRB entry 18938: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 4.653 0.507 RESID 2 (C): CA 56.212 56.212 57.874 -1.662 RESID 2 (C): CB 44.855 44.855 29.939 14.916 RESID 2 (C): H 9.120 9.120 8.442 0.678 RESID 3 (V): HA 4.270 4.270 4.341 -0.071 RESID 3 (V): CA 61.928 61.928 61.692 0.236 RESID 3 (V): CB 33.852 33.852 33.225 0.627 RESID 3 (V): H 8.641 8.641 9.144 -0.503 RESID 4 (C): HA 5.380 5.380 5.378 0.002 RESID 4 (C): CA 55.303 55.303 57.666 -2.363 RESID 4 (C): CB 46.302 46.302 28.576 17.726 RESID 4 (C): H 8.982 8.982 9.029 -0.047 RESID 5 (R): HA 4.483 4.483 4.540 -0.057 RESID 5 (R): CA 55.816 55.816 55.072 0.745 RESID 5 (R): CB 32.319 32.319 31.297 1.022 RESID 5 (R): H 8.689 8.689 8.942 -0.253 RESID 6 (R): HA 4.021 4.021 4.009 0.012 RESID 6 (R): CA 56.806 56.806 56.917 -0.112 RESID 6 (R): CB 28.812 28.812 28.573 0.239 RESID 6 (R): H 9.216 9.216 9.333 -0.117 RESID 7 (G): CA 45.197 45.197 44.882 0.315 RESID 7 (G): H 8.645 8.645 8.501 0.144 RESID 8 (V): HA 4.215 4.215 4.147 0.068 RESID 8 (V): CA 62.144 62.144 62.638 -0.494 RESID 8 (V): CB 33.034 33.034 31.189 1.845 RESID 8 (V): H 7.899 7.899 7.522 0.377 RESID 9 (C): HA 5.254 5.254 5.256 -0.002 RESID 9 (C): CA 55.055 55.055 58.021 -2.966 RESID 9 (C): CB 44.978 44.978 26.892 18.087 RESID 9 (C): H 8.983 8.983 8.767 0.216 RESID 10 (R): HA 4.635 4.635 4.761 -0.126 RESID 10 (R): CA 56.114 56.114 55.190 0.924 RESID 10 (R): CB 31.660 31.660 34.206 -2.546 RESID 10 (R): H 8.755 8.755 9.212 -0.457 RESID 11 (C): HA 5.157 5.157 4.613 0.544 RESID 11 (C): CA 55.303 55.303 58.505 -3.202 RESID 11 (C): CB 44.671 44.671 26.603 18.068 RESID 11 (C): H 8.882 8.882 8.889 -0.007 RESID 12 (V): HA 4.206 4.206 4.209 -0.003 RESID 12 (V): CA 62.144 62.144 61.453 0.691 RESID 12 (V): CB 33.336 33.336 30.041 3.295 RESID 12 (V): H 8.356 8.356 8.723 -0.367 RESID 13 (C): HA 4.934 4.934 4.707 0.227 RESID 13 (C): CA 55.510 55.510 58.000 -2.490 RESID 13 (C): CB 44.711 44.711 28.978 15.733 RESID 13 (C): H 8.747 8.747 8.395 0.352 RESID 14 (R): HA 4.335 4.335 4.397 -0.062 RESID 14 (R): CA 56.741 56.741 55.044 1.696 RESID 14 (R): CB 30.988 30.988 29.708 1.280 RESID 14 (R): H 8.681 8.681 8.895 -0.214 RESID 15 (R): HA 4.133 4.133 4.008 0.125 RESID 15 (R): CA 56.698 56.698 56.791 -0.093 RESID 15 (R): CB 29.558 29.558 28.105 1.453 RESID 15 (R): H 8.754 8.754 8.884 -0.130 RESID 16 (G): CA 45.326 45.326 44.757 0.569 RESID 16 (G): H 8.435 8.435 8.704 -0.269 RESID 17 (V): HA 4.186 4.186 4.263 -0.077 RESID 17 (V): CA 62.445 62.445 61.222 1.223 RESID 17 (V): CB 32.874 32.874 29.603 3.271 RESID 17 (V): H 7.879 7.879 7.749 0.130 N HA C CA CB H RESID 3 (V): ----- -0.071 ----- 0.236 0.627 -0.503 RESID 4 (C): ----- 0.002 ----- -2.363 17.726 -0.047 RESID 5 (R): ----- -0.057 ----- 0.745 1.022 -0.253 RESID 6 (R): ----- 0.012 ----- -0.112 0.239 -0.117 RESID 7 (G): ----- ----- ----- 0.315 ----- 0.144 RESID 8 (V): ----- 0.068 ----- -0.494 1.845 0.377 RESID 9 (C): ----- -0.002 ----- -2.966 18.087 0.216 RESID 10 (R): ----- -0.126 ----- 0.924 -2.546 -0.457 RESID 11 (C): ----- 0.544 ----- -3.202 18.068 -0.007 RESID 12 (V): ----- -0.003 ----- 0.691 3.295 -0.367 RESID 13 (C): ----- 0.227 ----- -2.490 15.733 0.352 RESID 14 (R): ----- -0.062 ----- 1.696 1.280 -0.214 RESID 15 (R): ----- 0.125 ----- -0.093 1.453 -0.130 RESID 16 (G): ----- ----- ----- 0.569 ----- -0.269 RESID 17 (V): ----- -0.077 ----- 1.223 3.271 0.130 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 18 Average Difference: -0.139 +/- 0.252 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: 1.593 ppm Count: 16 Average Difference: 0.436 +/- 1.582 ppm DATA CS_STAT_INFO CB RMS: 10.263 ppm Count: 14 Average Difference: -6.787 +/- 7.989 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 16 Average Difference: 0.029 +/- 0.328 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 5.097 0.063 RESID 2 (C): CA 56.212 56.212 57.918 -1.706 RESID 2 (C): CB 44.855 44.855 28.085 16.770 RESID 2 (C): H 9.120 9.120 8.658 0.462 RESID 3 (V): HA 4.270 4.270 4.394 -0.124 RESID 3 (V): CA 61.928 61.928 60.986 0.942 RESID 3 (V): CB 33.852 33.852 33.660 0.192 RESID 3 (V): H 8.641 8.641 9.222 -0.581 RESID 4 (C): HA 5.380 5.380 5.502 -0.122 RESID 4 (C): CA 55.303 55.303 57.708 -2.405 RESID 4 (C): CB 46.302 46.302 28.158 18.144 RESID 4 (C): H 8.982 8.982 8.888 0.094 RESID 5 (R): HA 4.483 4.483 4.546 -0.063 RESID 5 (R): CA 55.816 55.816 55.584 0.232 RESID 5 (R): CB 32.319 32.319 32.976 -0.657 RESID 5 (R): H 8.689 8.689 9.106 -0.417 RESID 6 (R): HA 4.021 4.021 4.035 -0.014 RESID 6 (R): CA 56.806 56.806 57.301 -0.495 RESID 6 (R): CB 28.812 28.812 28.798 0.014 RESID 6 (R): H 9.216 9.216 9.275 -0.059 RESID 7 (G): CA 45.197 45.197 44.837 0.360 RESID 7 (G): H 8.645 8.645 8.217 0.428 RESID 8 (V): HA 4.215 4.215 4.468 -0.253 RESID 8 (V): CA 62.144 62.144 60.454 1.690 RESID 8 (V): CB 33.034 33.034 34.610 -1.576 RESID 8 (V): H 7.899 7.899 7.718 0.181 RESID 9 (C): HA 5.254 5.254 5.300 -0.046 RESID 9 (C): CA 55.055 55.055 58.101 -3.046 RESID 9 (C): CB 44.978 44.978 27.134 17.844 RESID 9 (C): H 8.983 8.983 8.795 0.188 RESID 10 (R): HA 4.635 4.635 4.727 -0.092 RESID 10 (R): CA 56.114 56.114 54.331 1.783 RESID 10 (R): CB 31.660 31.660 32.366 -0.706 RESID 10 (R): H 8.755 8.755 9.188 -0.433 RESID 11 (C): HA 5.157 5.157 4.958 0.199 RESID 11 (C): CA 55.303 55.303 58.781 -3.478 RESID 11 (C): CB 44.671 44.671 26.663 18.008 RESID 11 (C): H 8.882 8.882 9.004 -0.122 RESID 12 (V): HA 4.206 4.206 4.215 -0.009 RESID 12 (V): CA 62.144 62.144 62.228 -0.084 RESID 12 (V): CB 33.336 33.336 32.273 1.063 RESID 12 (V): H 8.356 8.356 8.975 -0.619 RESID 13 (C): HA 4.934 4.934 4.895 0.039 RESID 13 (C): CA 55.510 55.510 57.480 -1.970 RESID 13 (C): CB 44.711 44.711 30.691 14.020 RESID 13 (C): H 8.747 8.747 8.693 0.054 RESID 14 (R): HA 4.335 4.335 4.500 -0.165 RESID 14 (R): CA 56.741 56.741 54.848 1.893 RESID 14 (R): CB 30.988 30.988 30.404 0.584 RESID 14 (R): H 8.681 8.681 8.445 0.236 RESID 15 (R): HA 4.133 4.133 3.970 0.163 RESID 15 (R): CA 56.698 56.698 56.583 0.115 RESID 15 (R): CB 29.558 29.558 27.941 1.617 RESID 15 (R): H 8.754 8.754 9.199 -0.445 RESID 16 (G): CA 45.326 45.326 44.744 0.582 RESID 16 (G): H 8.435 8.435 8.167 0.268 RESID 17 (V): HA 4.186 4.186 4.193 -0.007 RESID 17 (V): CA 62.445 62.445 61.919 0.526 RESID 17 (V): CB 32.874 32.874 29.149 3.725 RESID 17 (V): H 7.879 7.879 7.905 -0.026 N HA C CA CB H RESID 3 (V): ----- -0.124 ----- 0.942 0.192 -0.581 RESID 4 (C): ----- -0.122 ----- -2.405 18.144 0.094 RESID 5 (R): ----- -0.063 ----- 0.232 -0.657 -0.417 RESID 6 (R): ----- -0.014 ----- -0.495 0.014 -0.059 RESID 7 (G): ----- ----- ----- 0.360 ----- 0.428 RESID 8 (V): ----- -0.253 ----- 1.690 -1.576 0.181 RESID 9 (C): ----- -0.046 ----- -3.046 17.844 0.188 RESID 10 (R): ----- -0.092 ----- 1.783 -0.706 -0.433 RESID 11 (C): ----- 0.199 ----- -3.478 18.008 -0.122 RESID 12 (V): ----- -0.009 ----- -0.084 1.063 -0.619 RESID 13 (C): ----- 0.039 ----- -1.970 14.020 0.054 RESID 14 (R): ----- -0.165 ----- 1.893 0.584 0.236 RESID 15 (R): ----- 0.163 ----- 0.115 1.617 -0.445 RESID 16 (G): ----- ----- ----- 0.582 ----- 0.268 RESID 17 (V): ----- -0.007 ----- 0.526 3.725 -0.026 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: 18 Average Difference: -0.050 +/- 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: 1.687 ppm Count: 16 Average Difference: 0.316 +/- 1.711 ppm DATA CS_STAT_INFO CB RMS: 10.251 ppm Count: 14 Average Difference: -6.360 +/- 8.343 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 16 Average Difference: 0.049 +/- 0.352 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 5.070 0.090 RESID 2 (C): CA 56.212 56.212 58.165 -1.953 RESID 2 (C): CB 44.855 44.855 27.988 16.867 RESID 2 (C): H 9.120 9.120 8.787 0.333 RESID 3 (V): HA 4.270 4.270 4.429 -0.159 RESID 3 (V): CA 61.928 61.928 61.038 0.890 RESID 3 (V): CB 33.852 33.852 34.143 -0.291 RESID 3 (V): H 8.641 8.641 9.271 -0.630 RESID 4 (C): HA 5.380 5.380 5.376 0.004 RESID 4 (C): CA 55.303 55.303 57.900 -2.597 RESID 4 (C): CB 46.302 46.302 28.213 18.089 RESID 4 (C): H 8.982 8.982 9.025 -0.043 RESID 5 (R): HA 4.483 4.483 4.540 -0.057 RESID 5 (R): CA 55.816 55.816 55.203 0.613 RESID 5 (R): CB 32.319 32.319 32.392 -0.073 RESID 5 (R): H 8.689 8.689 9.118 -0.429 RESID 6 (R): HA 4.021 4.021 4.025 -0.004 RESID 6 (R): CA 56.806 56.806 56.748 0.058 RESID 6 (R): CB 28.812 28.812 28.948 -0.136 RESID 6 (R): H 9.216 9.216 9.308 -0.092 RESID 7 (G): CA 45.197 45.197 44.918 0.279 RESID 7 (G): H 8.645 8.645 8.214 0.431 RESID 8 (V): HA 4.215 4.215 4.199 0.016 RESID 8 (V): CA 62.144 62.144 61.688 0.456 RESID 8 (V): CB 33.034 33.034 31.399 1.635 RESID 8 (V): H 7.899 7.899 7.666 0.233 RESID 9 (C): HA 5.254 5.254 5.243 0.011 RESID 9 (C): CA 55.055 55.055 58.219 -3.164 RESID 9 (C): CB 44.978 44.978 27.781 17.197 RESID 9 (C): H 8.983 8.983 8.961 0.022 RESID 10 (R): HA 4.635 4.635 4.762 -0.127 RESID 10 (R): CA 56.114 56.114 54.499 1.615 RESID 10 (R): CB 31.660 31.660 32.318 -0.658 RESID 10 (R): H 8.755 8.755 9.173 -0.418 RESID 11 (C): HA 5.157 5.157 5.548 -0.391 RESID 11 (C): CA 55.303 55.303 56.888 -1.585 RESID 11 (C): CB 44.671 44.671 30.206 14.465 RESID 11 (C): H 8.882 8.882 8.773 0.109 RESID 12 (V): HA 4.206 4.206 4.515 -0.309 RESID 12 (V): CA 62.144 62.144 61.491 0.653 RESID 12 (V): CB 33.336 33.336 34.527 -1.191 RESID 12 (V): H 8.356 8.356 8.730 -0.374 RESID 13 (C): HA 4.934 4.934 4.646 0.288 RESID 13 (C): CA 55.510 55.510 57.446 -1.936 RESID 13 (C): CB 44.711 44.711 28.974 15.736 RESID 13 (C): H 8.747 8.747 8.434 0.313 RESID 14 (R): HA 4.335 4.335 4.510 -0.175 RESID 14 (R): CA 56.741 56.741 54.425 2.316 RESID 14 (R): CB 30.988 30.988 29.904 1.084 RESID 14 (R): H 8.681 8.681 8.376 0.305 RESID 15 (R): HA 4.133 4.133 3.887 0.246 RESID 15 (R): CA 56.698 56.698 56.166 0.532 RESID 15 (R): CB 29.558 29.558 28.126 1.432 RESID 15 (R): H 8.754 8.754 9.136 -0.382 RESID 16 (G): CA 45.326 45.326 44.695 0.631 RESID 16 (G): H 8.435 8.435 8.233 0.202 RESID 17 (V): HA 4.186 4.186 4.357 -0.171 RESID 17 (V): CA 62.445 62.445 61.441 1.004 RESID 17 (V): CB 32.874 32.874 31.525 1.349 RESID 17 (V): H 7.879 7.879 7.643 0.236 N HA C CA CB H RESID 3 (V): ----- -0.159 ----- 0.890 -0.291 -0.630 RESID 4 (C): ----- 0.004 ----- -2.597 18.089 -0.043 RESID 5 (R): ----- -0.057 ----- 0.613 -0.073 -0.429 RESID 6 (R): ----- -0.004 ----- 0.058 -0.136 -0.092 RESID 7 (G): ----- ----- ----- 0.279 ----- 0.431 RESID 8 (V): ----- 0.016 ----- 0.456 1.635 0.233 RESID 9 (C): ----- 0.011 ----- -3.164 17.197 0.022 RESID 10 (R): ----- -0.127 ----- 1.615 -0.658 -0.418 RESID 11 (C): ----- -0.391 ----- -1.585 14.465 0.109 RESID 12 (V): ----- -0.309 ----- 0.653 -1.191 -0.374 RESID 13 (C): ----- 0.288 ----- -1.936 15.736 0.313 RESID 14 (R): ----- -0.175 ----- 2.316 1.084 0.305 RESID 15 (R): ----- 0.246 ----- 0.532 1.432 -0.382 RESID 16 (G): ----- ----- ----- 0.631 ----- 0.202 RESID 17 (V): ----- -0.171 ----- 1.004 1.349 0.236 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 18 Average Difference: -0.039 +/- 0.274 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: 1.549 ppm Count: 16 Average Difference: 0.137 +/- 1.593 ppm DATA CS_STAT_INFO CB RMS: 9.907 ppm Count: 14 Average Difference: -6.107 +/- 8.095 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 16 Average Difference: 0.012 +/- 0.337 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 4.642 0.518 RESID 2 (C): CA 56.212 56.212 58.474 -2.262 RESID 2 (C): CB 44.855 44.855 26.918 17.937 RESID 2 (C): H 9.120 9.120 8.657 0.463 RESID 3 (V): HA 4.270 4.270 4.551 -0.281 RESID 3 (V): CA 61.928 61.928 60.679 1.249 RESID 3 (V): CB 33.852 33.852 34.786 -0.934 RESID 3 (V): H 8.641 8.641 9.135 -0.494 RESID 4 (C): HA 5.380 5.380 5.385 -0.005 RESID 4 (C): CA 55.303 55.303 57.660 -2.357 RESID 4 (C): CB 46.302 46.302 28.588 17.714 RESID 4 (C): H 8.982 8.982 8.959 0.023 RESID 5 (R): HA 4.483 4.483 4.605 -0.122 RESID 5 (R): CA 55.816 55.816 54.662 1.154 RESID 5 (R): CB 32.319 32.319 31.199 1.120 RESID 5 (R): H 8.689 8.689 9.133 -0.444 RESID 6 (R): HA 4.021 4.021 4.011 0.010 RESID 6 (R): CA 56.806 56.806 56.922 -0.116 RESID 6 (R): CB 28.812 28.812 28.523 0.289 RESID 6 (R): H 9.216 9.216 9.380 -0.164 RESID 7 (G): CA 45.197 45.197 44.811 0.386 RESID 7 (G): H 8.645 8.645 8.426 0.219 RESID 8 (V): HA 4.215 4.215 4.064 0.151 RESID 8 (V): CA 62.144 62.144 62.188 -0.044 RESID 8 (V): CB 33.034 33.034 31.662 1.372 RESID 8 (V): H 7.899 7.899 7.610 0.289 RESID 9 (C): HA 5.254 5.254 5.035 0.219 RESID 9 (C): CA 55.055 55.055 58.536 -3.481 RESID 9 (C): CB 44.978 44.978 26.350 18.628 RESID 9 (C): H 8.983 8.983 8.809 0.174 RESID 10 (R): HA 4.635 4.635 4.741 -0.106 RESID 10 (R): CA 56.114 56.114 54.509 1.605 RESID 10 (R): CB 31.660 31.660 32.527 -0.867 RESID 10 (R): H 8.755 8.755 9.201 -0.446 RESID 11 (C): HA 5.157 5.157 4.767 0.390 RESID 11 (C): CA 55.303 55.303 58.156 -2.853 RESID 11 (C): CB 44.671 44.671 29.081 15.590 RESID 11 (C): H 8.882 8.882 8.824 0.058 RESID 12 (V): HA 4.206 4.206 4.435 -0.229 RESID 12 (V): CA 62.144 62.144 61.601 0.543 RESID 12 (V): CB 33.336 33.336 33.962 -0.627 RESID 12 (V): H 8.356 8.356 8.256 0.100 RESID 13 (C): HA 4.934 4.934 5.152 -0.218 RESID 13 (C): CA 55.510 55.510 57.977 -2.467 RESID 13 (C): CB 44.711 44.711 27.856 16.855 RESID 13 (C): H 8.747 8.747 8.491 0.256 RESID 14 (R): HA 4.335 4.335 4.530 -0.195 RESID 14 (R): CA 56.741 56.741 54.698 2.043 RESID 14 (R): CB 30.988 30.988 30.329 0.659 RESID 14 (R): H 8.681 8.681 9.087 -0.406 RESID 15 (R): HA 4.133 4.133 3.980 0.153 RESID 15 (R): CA 56.698 56.698 57.337 -0.638 RESID 15 (R): CB 29.558 29.558 28.694 0.864 RESID 15 (R): H 8.754 8.754 9.099 -0.345 RESID 16 (G): CA 45.326 45.326 44.815 0.511 RESID 16 (G): H 8.435 8.435 8.826 -0.391 RESID 17 (V): HA 4.186 4.186 4.333 -0.147 RESID 17 (V): CA 62.445 62.445 61.765 0.680 RESID 17 (V): CB 32.874 32.874 30.691 2.183 RESID 17 (V): H 7.879 7.879 7.580 0.299 N HA C CA CB H RESID 3 (V): ----- -0.281 ----- 1.249 -0.934 -0.494 RESID 4 (C): ----- -0.005 ----- -2.357 17.714 0.023 RESID 5 (R): ----- -0.122 ----- 1.154 1.120 -0.444 RESID 6 (R): ----- 0.010 ----- -0.116 0.289 -0.164 RESID 7 (G): ----- ----- ----- 0.386 ----- 0.219 RESID 8 (V): ----- 0.151 ----- -0.044 1.372 0.289 RESID 9 (C): ----- 0.219 ----- -3.481 18.628 0.174 RESID 10 (R): ----- -0.106 ----- 1.605 -0.867 -0.446 RESID 11 (C): ----- 0.390 ----- -2.853 15.590 0.058 RESID 12 (V): ----- -0.229 ----- 0.543 -0.627 0.100 RESID 13 (C): ----- -0.218 ----- -2.467 16.855 0.256 RESID 14 (R): ----- -0.195 ----- 2.043 0.659 -0.406 RESID 15 (R): ----- 0.153 ----- -0.638 0.864 -0.345 RESID 16 (G): ----- ----- ----- 0.511 ----- -0.391 RESID 17 (V): ----- -0.147 ----- 0.680 2.183 0.299 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 18 Average Difference: -0.086 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.737 ppm Count: 16 Average Difference: 0.378 +/- 1.751 ppm DATA CS_STAT_INFO CB RMS: 10.423 ppm Count: 14 Average Difference: -6.484 +/- 8.468 ppm DATA CS_STAT_INFO HN RMS: 0.321 ppm Count: 16 Average Difference: 0.051 +/- 0.327 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 4.683 0.477 RESID 2 (C): CA 56.212 56.212 58.159 -1.947 RESID 2 (C): CB 44.855 44.855 30.810 14.045 RESID 2 (C): H 9.120 9.120 8.343 0.777 RESID 3 (V): HA 4.270 4.270 4.411 -0.141 RESID 3 (V): CA 61.928 61.928 61.470 0.458 RESID 3 (V): CB 33.852 33.852 33.480 0.372 RESID 3 (V): H 8.641 8.641 8.721 -0.080 RESID 4 (C): HA 5.380 5.380 5.361 0.019 RESID 4 (C): CA 55.303 55.303 57.641 -2.338 RESID 4 (C): CB 46.302 46.302 27.668 18.634 RESID 4 (C): H 8.982 8.982 9.106 -0.124 RESID 5 (R): HA 4.483 4.483 4.571 -0.088 RESID 5 (R): CA 55.816 55.816 54.931 0.885 RESID 5 (R): CB 32.319 32.319 31.616 0.703 RESID 5 (R): H 8.689 8.689 9.013 -0.324 RESID 6 (R): HA 4.021 4.021 4.000 0.021 RESID 6 (R): CA 56.806 56.806 57.138 -0.332 RESID 6 (R): CB 28.812 28.812 28.825 -0.013 RESID 6 (R): H 9.216 9.216 9.388 -0.172 RESID 7 (G): CA 45.197 45.197 44.735 0.462 RESID 7 (G): H 8.645 8.645 8.336 0.309 RESID 8 (V): HA 4.215 4.215 4.164 0.051 RESID 8 (V): CA 62.144 62.144 62.622 -0.478 RESID 8 (V): CB 33.034 33.034 31.454 1.579 RESID 8 (V): H 7.899 7.899 7.601 0.298 RESID 9 (C): HA 5.254 5.254 5.145 0.109 RESID 9 (C): CA 55.055 55.055 58.156 -3.101 RESID 9 (C): CB 44.978 44.978 26.650 18.328 RESID 9 (C): H 8.983 8.983 8.928 0.055 RESID 10 (R): HA 4.635 4.635 4.718 -0.083 RESID 10 (R): CA 56.114 56.114 54.983 1.131 RESID 10 (R): CB 31.660 31.660 32.269 -0.609 RESID 10 (R): H 8.755 8.755 9.198 -0.443 RESID 11 (C): HA 5.157 5.157 4.545 0.612 RESID 11 (C): CA 55.303 55.303 58.657 -3.354 RESID 11 (C): CB 44.671 44.671 27.326 17.345 RESID 11 (C): H 8.882 8.882 9.067 -0.185 RESID 12 (V): HA 4.206 4.206 4.120 0.086 RESID 12 (V): CA 62.144 62.144 62.480 -0.336 RESID 12 (V): CB 33.336 33.336 31.306 2.030 RESID 12 (V): H 8.356 8.356 8.181 0.175 RESID 13 (C): HA 4.934 4.934 5.044 -0.110 RESID 13 (C): CA 55.510 55.510 57.526 -2.016 RESID 13 (C): CB 44.711 44.711 29.474 15.237 RESID 13 (C): H 8.747 8.747 7.851 0.896 RESID 14 (R): HA 4.335 4.335 4.501 -0.166 RESID 14 (R): CA 56.741 56.741 53.928 2.813 RESID 14 (R): CB 30.988 30.988 30.810 0.178 RESID 14 (R): H 8.681 8.681 8.480 0.201 RESID 15 (R): HA 4.133 4.133 3.990 0.143 RESID 15 (R): CA 56.698 56.698 57.037 -0.339 RESID 15 (R): CB 29.558 29.558 28.769 0.789 RESID 15 (R): H 8.754 8.754 9.386 -0.632 RESID 16 (G): CA 45.326 45.326 45.022 0.304 RESID 16 (G): H 8.435 8.435 8.701 -0.266 RESID 17 (V): HA 4.186 4.186 4.093 0.093 RESID 17 (V): CA 62.445 62.445 62.138 0.307 RESID 17 (V): CB 32.874 32.874 29.189 3.685 RESID 17 (V): H 7.879 7.879 7.698 0.181 N HA C CA CB H RESID 3 (V): ----- -0.141 ----- 0.458 0.372 -0.080 RESID 4 (C): ----- 0.019 ----- -2.338 18.634 -0.124 RESID 5 (R): ----- -0.088 ----- 0.885 0.703 -0.324 RESID 6 (R): ----- 0.021 ----- -0.332 -0.013 -0.172 RESID 7 (G): ----- ----- ----- 0.462 ----- 0.309 RESID 8 (V): ----- 0.051 ----- -0.478 1.579 0.298 RESID 9 (C): ----- 0.109 ----- -3.101 18.328 0.055 RESID 10 (R): ----- -0.083 ----- 1.131 -0.609 -0.443 RESID 11 (C): ----- 0.612 ----- -3.354 17.345 -0.185 RESID 12 (V): ----- 0.086 ----- -0.336 2.030 0.175 RESID 13 (C): ----- -0.110 ----- -2.016 15.237 0.896 RESID 14 (R): ----- -0.166 ----- 2.813 0.178 0.201 RESID 15 (R): ----- 0.143 ----- -0.339 0.789 -0.632 RESID 16 (G): ----- ----- ----- 0.304 ----- -0.266 RESID 17 (V): ----- 0.093 ----- 0.307 3.685 0.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 18 Average Difference: -0.133 +/- 0.261 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: 1.684 ppm Count: 16 Average Difference: 0.493 +/- 1.663 ppm DATA CS_STAT_INFO CB RMS: 10.125 ppm Count: 14 Average Difference: -6.593 +/- 7.974 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 16 Average Difference: -0.042 +/- 0.411 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 5.091 0.069 RESID 2 (C): CA 56.212 56.212 58.311 -2.099 RESID 2 (C): CB 44.855 44.855 27.311 17.544 RESID 2 (C): H 9.120 9.120 8.576 0.544 RESID 3 (V): HA 4.270 4.270 4.422 -0.152 RESID 3 (V): CA 61.928 61.928 61.254 0.674 RESID 3 (V): CB 33.852 33.852 35.543 -1.691 RESID 3 (V): H 8.641 8.641 9.178 -0.537 RESID 4 (C): HA 5.380 5.380 5.670 -0.290 RESID 4 (C): CA 55.303 55.303 57.786 -2.483 RESID 4 (C): CB 46.302 46.302 29.095 17.207 RESID 4 (C): H 8.982 8.982 8.841 0.141 RESID 5 (R): HA 4.483 4.483 4.527 -0.044 RESID 5 (R): CA 55.816 55.816 55.854 -0.038 RESID 5 (R): CB 32.319 32.319 32.785 -0.466 RESID 5 (R): H 8.689 8.689 9.201 -0.512 RESID 6 (R): HA 4.021 4.021 4.037 -0.016 RESID 6 (R): CA 56.806 56.806 56.931 -0.125 RESID 6 (R): CB 28.812 28.812 28.779 0.033 RESID 6 (R): H 9.216 9.216 9.372 -0.156 RESID 7 (G): CA 45.197 45.197 44.810 0.387 RESID 7 (G): H 8.645 8.645 8.420 0.225 RESID 8 (V): HA 4.215 4.215 4.227 -0.012 RESID 8 (V): CA 62.144 62.144 62.451 -0.307 RESID 8 (V): CB 33.034 33.034 32.208 0.827 RESID 8 (V): H 7.899 7.899 7.579 0.320 RESID 9 (C): HA 5.254 5.254 5.320 -0.066 RESID 9 (C): CA 55.055 55.055 58.104 -3.049 RESID 9 (C): CB 44.978 44.978 26.993 17.985 RESID 9 (C): H 8.983 8.983 9.068 -0.085 RESID 10 (R): HA 4.635 4.635 4.752 -0.117 RESID 10 (R): CA 56.114 56.114 55.289 0.825 RESID 10 (R): CB 31.660 31.660 33.681 -2.021 RESID 10 (R): H 8.755 8.755 9.302 -0.547 RESID 11 (C): HA 5.157 5.157 5.333 -0.176 RESID 11 (C): CA 55.303 55.303 57.381 -2.078 RESID 11 (C): CB 44.671 44.671 28.111 16.560 RESID 11 (C): H 8.882 8.882 8.993 -0.111 RESID 12 (V): HA 4.206 4.206 4.278 -0.072 RESID 12 (V): CA 62.144 62.144 61.906 0.238 RESID 12 (V): CB 33.336 33.336 33.086 0.250 RESID 12 (V): H 8.356 8.356 8.568 -0.212 RESID 13 (C): HA 4.934 4.934 5.248 -0.314 RESID 13 (C): CA 55.510 55.510 57.535 -2.025 RESID 13 (C): CB 44.711 44.711 30.806 13.905 RESID 13 (C): H 8.747 8.747 8.602 0.145 RESID 14 (R): HA 4.335 4.335 4.652 -0.317 RESID 14 (R): CA 56.741 56.741 53.634 3.107 RESID 14 (R): CB 30.988 30.988 32.455 -1.467 RESID 14 (R): H 8.681 8.681 8.959 -0.278 RESID 15 (R): HA 4.133 4.133 4.226 -0.093 RESID 15 (R): CA 56.698 56.698 56.725 -0.027 RESID 15 (R): CB 29.558 29.558 28.599 0.959 RESID 15 (R): H 8.754 8.754 8.671 0.083 RESID 16 (G): CA 45.326 45.326 45.483 -0.156 RESID 16 (G): H 8.435 8.435 8.594 -0.159 RESID 17 (V): HA 4.186 4.186 4.431 -0.245 RESID 17 (V): CA 62.445 62.445 62.049 0.396 RESID 17 (V): CB 32.874 32.874 32.664 0.210 RESID 17 (V): H 7.879 7.879 7.733 0.146 N HA C CA CB H RESID 3 (V): ----- -0.152 ----- 0.674 -1.691 -0.537 RESID 4 (C): ----- -0.290 ----- -2.483 17.207 0.141 RESID 5 (R): ----- -0.044 ----- -0.038 -0.466 -0.512 RESID 6 (R): ----- -0.016 ----- -0.125 0.033 -0.156 RESID 7 (G): ----- ----- ----- 0.387 ----- 0.225 RESID 8 (V): ----- -0.012 ----- -0.307 0.827 0.320 RESID 9 (C): ----- -0.066 ----- -3.049 17.985 -0.085 RESID 10 (R): ----- -0.117 ----- 0.825 -2.021 -0.547 RESID 11 (C): ----- -0.176 ----- -2.078 16.560 -0.111 RESID 12 (V): ----- -0.072 ----- 0.238 0.250 -0.212 RESID 13 (C): ----- -0.314 ----- -2.025 13.905 0.145 RESID 14 (R): ----- -0.317 ----- 3.107 -1.467 -0.278 RESID 15 (R): ----- -0.093 ----- -0.027 0.959 0.083 RESID 16 (G): ----- ----- ----- -0.156 ----- -0.159 RESID 17 (V): ----- -0.245 ----- 0.396 0.210 0.146 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: 18 Average Difference: 0.059 +/- 0.224 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: 1.573 ppm Count: 16 Average Difference: 0.423 +/- 1.565 ppm DATA CS_STAT_INFO CB RMS: 10.021 ppm Count: 14 Average Difference: -5.702 +/- 8.552 ppm DATA CS_STAT_INFO HN RMS: 0.312 ppm Count: 16 Average Difference: 0.062 +/- 0.316 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 4.814 0.346 RESID 2 (C): CA 56.212 56.212 57.925 -1.713 RESID 2 (C): CB 44.855 44.855 30.416 14.439 RESID 2 (C): H 9.120 9.120 8.561 0.559 RESID 3 (V): HA 4.270 4.270 4.428 -0.158 RESID 3 (V): CA 61.928 61.928 61.678 0.250 RESID 3 (V): CB 33.852 33.852 33.243 0.609 RESID 3 (V): H 8.641 8.641 8.610 0.031 RESID 4 (C): HA 5.380 5.380 5.561 -0.181 RESID 4 (C): CA 55.303 55.303 57.579 -2.276 RESID 4 (C): CB 46.302 46.302 29.526 16.776 RESID 4 (C): H 8.982 8.982 8.979 0.003 RESID 5 (R): HA 4.483 4.483 4.495 -0.012 RESID 5 (R): CA 55.816 55.816 55.639 0.177 RESID 5 (R): CB 32.319 32.319 32.035 0.284 RESID 5 (R): H 8.689 8.689 9.135 -0.446 RESID 6 (R): HA 4.021 4.021 4.025 -0.004 RESID 6 (R): CA 56.806 56.806 56.199 0.607 RESID 6 (R): CB 28.812 28.812 28.222 0.590 RESID 6 (R): H 9.216 9.216 9.329 -0.113 RESID 7 (G): CA 45.197 45.197 44.936 0.261 RESID 7 (G): H 8.645 8.645 8.631 0.014 RESID 8 (V): HA 4.215 4.215 4.170 0.045 RESID 8 (V): CA 62.144 62.144 62.660 -0.516 RESID 8 (V): CB 33.034 33.034 31.229 1.805 RESID 8 (V): H 7.899 7.899 7.531 0.368 RESID 9 (C): HA 5.254 5.254 5.490 -0.236 RESID 9 (C): CA 55.055 55.055 57.623 -2.568 RESID 9 (C): CB 44.978 44.978 29.096 15.882 RESID 9 (C): H 8.983 8.983 8.709 0.274 RESID 10 (R): HA 4.635 4.635 4.727 -0.092 RESID 10 (R): CA 56.114 56.114 55.545 0.569 RESID 10 (R): CB 31.660 31.660 32.236 -0.576 RESID 10 (R): H 8.755 8.755 9.186 -0.431 RESID 11 (C): HA 5.157 5.157 4.556 0.601 RESID 11 (C): CA 55.303 55.303 58.590 -3.287 RESID 11 (C): CB 44.671 44.671 27.155 17.516 RESID 11 (C): H 8.882 8.882 8.808 0.074 RESID 12 (V): HA 4.206 4.206 4.615 -0.409 RESID 12 (V): CA 62.144 62.144 61.004 1.140 RESID 12 (V): CB 33.336 33.336 33.611 -0.275 RESID 12 (V): H 8.356 8.356 8.221 0.135 RESID 13 (C): HA 4.934 4.934 4.922 0.012 RESID 13 (C): CA 55.510 55.510 57.588 -2.078 RESID 13 (C): CB 44.711 44.711 29.502 15.209 RESID 13 (C): H 8.747 8.747 8.670 0.077 RESID 14 (R): HA 4.335 4.335 4.530 -0.195 RESID 14 (R): CA 56.741 56.741 55.691 1.050 RESID 14 (R): CB 30.988 30.988 30.912 0.076 RESID 14 (R): H 8.681 8.681 8.776 -0.095 RESID 15 (R): HA 4.133 4.133 3.900 0.233 RESID 15 (R): CA 56.698 56.698 57.321 -0.623 RESID 15 (R): CB 29.558 29.558 28.285 1.273 RESID 15 (R): H 8.754 8.754 9.123 -0.369 RESID 16 (G): CA 45.326 45.326 44.812 0.514 RESID 16 (G): H 8.435 8.435 8.425 0.010 RESID 17 (V): HA 4.186 4.186 4.247 -0.061 RESID 17 (V): CA 62.445 62.445 61.660 0.785 RESID 17 (V): CB 32.874 32.874 29.296 3.578 RESID 17 (V): H 7.879 7.879 7.773 0.106 N HA C CA CB H RESID 3 (V): ----- -0.158 ----- 0.250 0.609 0.031 RESID 4 (C): ----- -0.181 ----- -2.276 16.776 0.003 RESID 5 (R): ----- -0.012 ----- 0.177 0.284 -0.446 RESID 6 (R): ----- -0.004 ----- 0.607 0.590 -0.113 RESID 7 (G): ----- ----- ----- 0.261 ----- 0.014 RESID 8 (V): ----- 0.045 ----- -0.516 1.805 0.368 RESID 9 (C): ----- -0.236 ----- -2.568 15.882 0.274 RESID 10 (R): ----- -0.092 ----- 0.569 -0.576 -0.431 RESID 11 (C): ----- 0.601 ----- -3.287 17.516 0.074 RESID 12 (V): ----- -0.409 ----- 1.140 -0.275 0.135 RESID 13 (C): ----- 0.012 ----- -2.078 15.209 0.077 RESID 14 (R): ----- -0.195 ----- 1.050 0.076 -0.095 RESID 15 (R): ----- 0.233 ----- -0.623 1.273 -0.369 RESID 16 (G): ----- ----- ----- 0.514 ----- 0.010 RESID 17 (V): ----- -0.061 ----- 0.785 3.578 0.106 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 18 Average Difference: -0.078 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.471 ppm Count: 16 Average Difference: 0.482 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 9.633 ppm Count: 14 Average Difference: -6.228 +/- 7.627 ppm DATA CS_STAT_INFO HN RMS: 0.263 ppm Count: 16 Average Difference: -0.012 +/- 0.271 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 4.914 0.246 RESID 2 (C): CA 56.212 56.212 58.146 -1.934 RESID 2 (C): CB 44.855 44.855 26.676 18.179 RESID 2 (C): H 9.120 9.120 8.552 0.568 RESID 3 (V): HA 4.270 4.270 4.442 -0.172 RESID 3 (V): CA 61.928 61.928 61.327 0.601 RESID 3 (V): CB 33.852 33.852 36.034 -2.182 RESID 3 (V): H 8.641 8.641 9.027 -0.386 RESID 4 (C): HA 5.380 5.380 5.626 -0.246 RESID 4 (C): CA 55.303 55.303 57.602 -2.299 RESID 4 (C): CB 46.302 46.302 28.838 17.464 RESID 4 (C): H 8.982 8.982 8.835 0.147 RESID 5 (R): HA 4.483 4.483 4.505 -0.022 RESID 5 (R): CA 55.816 55.816 56.057 -0.241 RESID 5 (R): CB 32.319 32.319 33.170 -0.851 RESID 5 (R): H 8.689 8.689 9.177 -0.488 RESID 6 (R): HA 4.021 4.021 4.047 -0.026 RESID 6 (R): CA 56.806 56.806 56.453 0.353 RESID 6 (R): CB 28.812 28.812 28.423 0.389 RESID 6 (R): H 9.216 9.216 9.225 -0.009 RESID 7 (G): CA 45.197 45.197 44.877 0.320 RESID 7 (G): H 8.645 8.645 8.373 0.272 RESID 8 (V): HA 4.215 4.215 4.477 -0.262 RESID 8 (V): CA 62.144 62.144 60.721 1.423 RESID 8 (V): CB 33.034 33.034 34.364 -1.331 RESID 8 (V): H 7.899 7.899 7.653 0.246 RESID 9 (C): HA 5.254 5.254 5.384 -0.130 RESID 9 (C): CA 55.055 55.055 58.073 -3.018 RESID 9 (C): CB 44.978 44.978 28.196 16.782 RESID 9 (C): H 8.983 8.983 8.805 0.178 RESID 10 (R): HA 4.635 4.635 4.758 -0.123 RESID 10 (R): CA 56.114 56.114 54.553 1.561 RESID 10 (R): CB 31.660 31.660 33.217 -1.557 RESID 10 (R): H 8.755 8.755 9.244 -0.489 RESID 11 (C): HA 5.157 5.157 5.295 -0.138 RESID 11 (C): CA 55.303 55.303 56.780 -1.477 RESID 11 (C): CB 44.671 44.671 29.645 15.026 RESID 11 (C): H 8.882 8.882 8.986 -0.104 RESID 12 (V): HA 4.206 4.206 4.548 -0.342 RESID 12 (V): CA 62.144 62.144 61.051 1.093 RESID 12 (V): CB 33.336 33.336 31.418 1.918 RESID 12 (V): H 8.356 8.356 8.191 0.165 RESID 13 (C): HA 4.934 4.934 4.825 0.109 RESID 13 (C): CA 55.510 55.510 57.813 -2.303 RESID 13 (C): CB 44.711 44.711 31.046 13.665 RESID 13 (C): H 8.747 8.747 8.449 0.298 RESID 14 (R): HA 4.335 4.335 4.652 -0.317 RESID 14 (R): CA 56.741 56.741 53.645 3.096 RESID 14 (R): CB 30.988 30.988 31.959 -0.971 RESID 14 (R): H 8.681 8.681 8.991 -0.310 RESID 15 (R): HA 4.133 4.133 4.216 -0.083 RESID 15 (R): CA 56.698 56.698 56.704 -0.006 RESID 15 (R): CB 29.558 29.558 28.610 0.948 RESID 15 (R): H 8.754 8.754 8.650 0.104 RESID 16 (G): CA 45.326 45.326 45.502 -0.176 RESID 16 (G): H 8.435 8.435 8.630 -0.195 RESID 17 (V): HA 4.186 4.186 4.410 -0.224 RESID 17 (V): CA 62.445 62.445 62.263 0.182 RESID 17 (V): CB 32.874 32.874 33.777 -0.903 RESID 17 (V): H 7.879 7.879 7.703 0.176 N HA C CA CB H RESID 3 (V): ----- -0.172 ----- 0.601 -2.182 -0.386 RESID 4 (C): ----- -0.246 ----- -2.299 17.464 0.147 RESID 5 (R): ----- -0.022 ----- -0.241 -0.851 -0.488 RESID 6 (R): ----- -0.026 ----- 0.353 0.389 -0.009 RESID 7 (G): ----- ----- ----- 0.320 ----- 0.272 RESID 8 (V): ----- -0.262 ----- 1.423 -1.331 0.246 RESID 9 (C): ----- -0.130 ----- -3.018 16.782 0.178 RESID 10 (R): ----- -0.123 ----- 1.561 -1.557 -0.489 RESID 11 (C): ----- -0.138 ----- -1.477 15.026 -0.104 RESID 12 (V): ----- -0.342 ----- 1.093 1.918 0.165 RESID 13 (C): ----- 0.109 ----- -2.303 13.665 0.298 RESID 14 (R): ----- -0.317 ----- 3.096 -0.971 -0.310 RESID 15 (R): ----- -0.083 ----- -0.006 0.948 0.104 RESID 16 (G): ----- ----- ----- -0.176 ----- -0.195 RESID 17 (V): ----- -0.224 ----- 0.182 -0.903 0.176 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 18 Average Difference: 0.053 +/- 0.241 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: 1.612 ppm Count: 16 Average Difference: 0.177 +/- 1.655 ppm DATA CS_STAT_INFO CB RMS: 9.804 ppm Count: 14 Average Difference: -5.470 +/- 8.444 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 16 Average Difference: -0.011 +/- 0.310 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 4.939 0.221 RESID 2 (C): CA 56.212 56.212 58.061 -1.849 RESID 2 (C): CB 44.855 44.855 28.160 16.695 RESID 2 (C): H 9.120 9.120 8.613 0.507 RESID 3 (V): HA 4.270 4.270 4.338 -0.068 RESID 3 (V): CA 61.928 61.928 61.406 0.522 RESID 3 (V): CB 33.852 33.852 32.575 1.278 RESID 3 (V): H 8.641 8.641 9.188 -0.547 RESID 4 (C): HA 5.380 5.380 5.269 0.111 RESID 4 (C): CA 55.303 55.303 57.522 -2.219 RESID 4 (C): CB 46.302 46.302 28.816 17.486 RESID 4 (C): H 8.982 8.982 8.867 0.115 RESID 5 (R): HA 4.483 4.483 4.472 0.011 RESID 5 (R): CA 55.816 55.816 55.783 0.033 RESID 5 (R): CB 32.319 32.319 32.203 0.117 RESID 5 (R): H 8.689 8.689 8.716 -0.027 RESID 6 (R): HA 4.021 4.021 4.078 -0.057 RESID 6 (R): CA 56.806 56.806 56.967 -0.161 RESID 6 (R): CB 28.812 28.812 28.075 0.737 RESID 6 (R): H 9.216 9.216 9.202 0.014 RESID 7 (G): CA 45.197 45.197 44.921 0.276 RESID 7 (G): H 8.645 8.645 8.224 0.421 RESID 8 (V): HA 4.215 4.215 4.227 -0.012 RESID 8 (V): CA 62.144 62.144 61.479 0.665 RESID 8 (V): CB 33.034 33.034 31.656 1.378 RESID 8 (V): H 7.899 7.899 7.603 0.296 RESID 9 (C): HA 5.254 5.254 5.110 0.144 RESID 9 (C): CA 55.055 55.055 58.211 -3.156 RESID 9 (C): CB 44.978 44.978 26.924 18.053 RESID 9 (C): H 8.983 8.983 9.031 -0.049 RESID 10 (R): HA 4.635 4.635 4.758 -0.123 RESID 10 (R): CA 56.114 56.114 55.058 1.056 RESID 10 (R): CB 31.660 31.660 32.870 -1.210 RESID 10 (R): H 8.755 8.755 9.162 -0.407 RESID 11 (C): HA 5.157 5.157 4.555 0.602 RESID 11 (C): CA 55.303 55.303 58.448 -3.145 RESID 11 (C): CB 44.671 44.671 27.993 16.678 RESID 11 (C): H 8.882 8.882 9.026 -0.144 RESID 12 (V): HA 4.206 4.206 4.053 0.153 RESID 12 (V): CA 62.144 62.144 62.607 -0.463 RESID 12 (V): CB 33.336 33.336 30.311 3.025 RESID 12 (V): H 8.356 8.356 8.720 -0.364 RESID 13 (C): HA 4.934 4.934 4.451 0.483 RESID 13 (C): CA 55.510 55.510 58.517 -3.007 RESID 13 (C): CB 44.711 44.711 28.745 15.966 RESID 13 (C): H 8.747 8.747 8.630 0.117 RESID 14 (R): HA 4.335 4.335 4.431 -0.096 RESID 14 (R): CA 56.741 56.741 54.809 1.931 RESID 14 (R): CB 30.988 30.988 30.040 0.948 RESID 14 (R): H 8.681 8.681 8.499 0.182 RESID 15 (R): HA 4.133 4.133 3.925 0.208 RESID 15 (R): CA 56.698 56.698 57.344 -0.646 RESID 15 (R): CB 29.558 29.558 28.294 1.264 RESID 15 (R): H 8.754 8.754 8.632 0.122 RESID 16 (G): CA 45.326 45.326 44.897 0.429 RESID 16 (G): H 8.435 8.435 8.345 0.090 RESID 17 (V): HA 4.186 4.186 4.239 -0.053 RESID 17 (V): CA 62.445 62.445 62.297 0.148 RESID 17 (V): CB 32.874 32.874 30.018 2.856 RESID 17 (V): H 7.879 7.879 7.627 0.252 N HA C CA CB H RESID 3 (V): ----- -0.068 ----- 0.522 1.278 -0.547 RESID 4 (C): ----- 0.111 ----- -2.219 17.486 0.115 RESID 5 (R): ----- 0.011 ----- 0.033 0.117 -0.027 RESID 6 (R): ----- -0.057 ----- -0.161 0.737 0.014 RESID 7 (G): ----- ----- ----- 0.276 ----- 0.421 RESID 8 (V): ----- -0.012 ----- 0.665 1.378 0.296 RESID 9 (C): ----- 0.144 ----- -3.156 18.053 -0.049 RESID 10 (R): ----- -0.123 ----- 1.056 -1.210 -0.407 RESID 11 (C): ----- 0.602 ----- -3.145 16.678 -0.144 RESID 12 (V): ----- 0.153 ----- -0.463 3.025 -0.364 RESID 13 (C): ----- 0.483 ----- -3.007 15.966 0.117 RESID 14 (R): ----- -0.096 ----- 1.931 0.948 0.182 RESID 15 (R): ----- 0.208 ----- -0.646 1.264 0.122 RESID 16 (G): ----- ----- ----- 0.429 ----- 0.090 RESID 17 (V): ----- -0.053 ----- 0.148 2.856 0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 18 Average Difference: -0.165 +/- 0.252 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: 1.653 ppm Count: 16 Average Difference: 0.599 +/- 1.591 ppm DATA CS_STAT_INFO CB RMS: 10.243 ppm Count: 14 Average Difference: -6.805 +/- 7.944 ppm DATA CS_STAT_INFO HN RMS: 0.284 ppm Count: 16 Average Difference: -0.036 +/- 0.291 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 4.761 0.399 RESID 2 (C): CA 56.212 56.212 58.525 -2.313 RESID 2 (C): CB 44.855 44.855 26.345 18.510 RESID 2 (C): H 9.120 9.120 8.544 0.576 RESID 3 (V): HA 4.270 4.270 4.399 -0.129 RESID 3 (V): CA 61.928 61.928 61.490 0.438 RESID 3 (V): CB 33.852 33.852 35.169 -1.317 RESID 3 (V): H 8.641 8.641 9.018 -0.377 RESID 4 (C): HA 5.380 5.380 5.369 0.011 RESID 4 (C): CA 55.303 55.303 57.756 -2.453 RESID 4 (C): CB 46.302 46.302 28.353 17.949 RESID 4 (C): H 8.982 8.982 8.844 0.138 RESID 5 (R): HA 4.483 4.483 4.572 -0.089 RESID 5 (R): CA 55.816 55.816 55.183 0.633 RESID 5 (R): CB 32.319 32.319 32.077 0.242 RESID 5 (R): H 8.689 8.689 8.841 -0.152 RESID 6 (R): HA 4.021 4.021 4.008 0.013 RESID 6 (R): CA 56.806 56.806 56.586 0.220 RESID 6 (R): CB 28.812 28.812 28.945 -0.133 RESID 6 (R): H 9.216 9.216 9.222 -0.006 RESID 7 (G): CA 45.197 45.197 45.157 0.040 RESID 7 (G): H 8.645 8.645 8.200 0.445 RESID 8 (V): HA 4.215 4.215 4.122 0.093 RESID 8 (V): CA 62.144 62.144 62.595 -0.451 RESID 8 (V): CB 33.034 33.034 31.125 1.909 RESID 8 (V): H 7.899 7.899 7.547 0.352 RESID 9 (C): HA 5.254 5.254 5.322 -0.068 RESID 9 (C): CA 55.055 55.055 58.350 -3.295 RESID 9 (C): CB 44.978 44.978 26.770 18.209 RESID 9 (C): H 8.983 8.983 8.627 0.356 RESID 10 (R): HA 4.635 4.635 4.766 -0.131 RESID 10 (R): CA 56.114 56.114 54.553 1.561 RESID 10 (R): CB 31.660 31.660 33.378 -1.718 RESID 10 (R): H 8.755 8.755 9.239 -0.484 RESID 11 (C): HA 5.157 5.157 4.778 0.379 RESID 11 (C): CA 55.303 55.303 58.110 -2.807 RESID 11 (C): CB 44.671 44.671 28.682 15.989 RESID 11 (C): H 8.882 8.882 8.863 0.019 RESID 12 (V): HA 4.206 4.206 4.092 0.114 RESID 12 (V): CA 62.144 62.144 62.223 -0.079 RESID 12 (V): CB 33.336 33.336 30.578 2.758 RESID 12 (V): H 8.356 8.356 8.508 -0.152 RESID 13 (C): HA 4.934 4.934 4.711 0.223 RESID 13 (C): CA 55.510 55.510 57.676 -2.166 RESID 13 (C): CB 44.711 44.711 29.650 15.061 RESID 13 (C): H 8.747 8.747 8.092 0.655 RESID 14 (R): HA 4.335 4.335 4.435 -0.100 RESID 14 (R): CA 56.741 56.741 54.780 1.961 RESID 14 (R): CB 30.988 30.988 29.576 1.412 RESID 14 (R): H 8.681 8.681 8.553 0.128 RESID 15 (R): HA 4.133 4.133 4.005 0.128 RESID 15 (R): CA 56.698 56.698 57.322 -0.624 RESID 15 (R): CB 29.558 29.558 28.859 0.699 RESID 15 (R): H 8.754 8.754 8.459 0.295 RESID 16 (G): CA 45.326 45.326 44.852 0.474 RESID 16 (G): H 8.435 8.435 8.453 -0.018 RESID 17 (V): HA 4.186 4.186 4.188 -0.002 RESID 17 (V): CA 62.445 62.445 62.236 0.209 RESID 17 (V): CB 32.874 32.874 29.148 3.726 RESID 17 (V): H 7.879 7.879 7.655 0.224 N HA C CA CB H RESID 3 (V): ----- -0.129 ----- 0.438 -1.317 -0.377 RESID 4 (C): ----- 0.011 ----- -2.453 17.949 0.138 RESID 5 (R): ----- -0.089 ----- 0.633 0.242 -0.152 RESID 6 (R): ----- 0.013 ----- 0.220 -0.133 -0.006 RESID 7 (G): ----- ----- ----- 0.040 ----- 0.445 RESID 8 (V): ----- 0.093 ----- -0.451 1.909 0.352 RESID 9 (C): ----- -0.068 ----- -3.295 18.209 0.356 RESID 10 (R): ----- -0.131 ----- 1.561 -1.718 -0.484 RESID 11 (C): ----- 0.379 ----- -2.807 15.989 0.019 RESID 12 (V): ----- 0.114 ----- -0.079 2.758 -0.152 RESID 13 (C): ----- 0.223 ----- -2.166 15.061 0.655 RESID 14 (R): ----- -0.100 ----- 1.961 1.412 0.128 RESID 15 (R): ----- 0.128 ----- -0.624 0.699 0.295 RESID 16 (G): ----- ----- ----- 0.474 ----- -0.018 RESID 17 (V): ----- -0.002 ----- 0.209 3.726 0.224 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 18 Average Difference: -0.122 +/- 0.231 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: 1.631 ppm Count: 16 Average Difference: 0.541 +/- 1.590 ppm DATA CS_STAT_INFO CB RMS: 10.390 ppm Count: 14 Average Difference: -6.664 +/- 8.272 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 16 Average Difference: -0.125 +/- 0.322 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 5.161 -0.001 RESID 2 (C): CA 56.212 56.212 57.497 -1.285 RESID 2 (C): CB 44.855 44.855 28.947 15.908 RESID 2 (C): H 9.120 9.120 8.646 0.474 RESID 3 (V): HA 4.270 4.270 4.608 -0.338 RESID 3 (V): CA 61.928 61.928 60.718 1.210 RESID 3 (V): CB 33.852 33.852 35.394 -1.542 RESID 3 (V): H 8.641 8.641 9.112 -0.471 RESID 4 (C): HA 5.380 5.380 5.209 0.171 RESID 4 (C): CA 55.303 55.303 57.490 -2.187 RESID 4 (C): CB 46.302 46.302 29.040 17.262 RESID 4 (C): H 8.982 8.982 8.633 0.349 RESID 5 (R): HA 4.483 4.483 4.531 -0.048 RESID 5 (R): CA 55.816 55.816 55.347 0.469 RESID 5 (R): CB 32.319 32.319 32.179 0.140 RESID 5 (R): H 8.689 8.689 9.155 -0.466 RESID 6 (R): HA 4.021 4.021 4.039 -0.018 RESID 6 (R): CA 56.806 56.806 56.922 -0.116 RESID 6 (R): CB 28.812 28.812 28.772 0.040 RESID 6 (R): H 9.216 9.216 9.416 -0.200 RESID 7 (G): CA 45.197 45.197 44.824 0.373 RESID 7 (G): H 8.645 8.645 8.415 0.230 RESID 8 (V): HA 4.215 4.215 4.198 0.017 RESID 8 (V): CA 62.144 62.144 61.573 0.571 RESID 8 (V): CB 33.034 33.034 32.457 0.577 RESID 8 (V): H 7.899 7.899 7.642 0.257 RESID 9 (C): HA 5.254 5.254 4.884 0.370 RESID 9 (C): CA 55.055 55.055 58.850 -3.795 RESID 9 (C): CB 44.978 44.978 27.327 17.651 RESID 9 (C): H 8.983 8.983 9.002 -0.019 RESID 10 (R): HA 4.635 4.635 4.708 -0.073 RESID 10 (R): CA 56.114 56.114 54.500 1.614 RESID 10 (R): CB 31.660 31.660 32.471 -0.811 RESID 10 (R): H 8.755 8.755 9.226 -0.471 RESID 11 (C): HA 5.157 5.157 4.649 0.508 RESID 11 (C): CA 55.303 55.303 58.976 -3.673 RESID 11 (C): CB 44.671 44.671 26.034 18.637 RESID 11 (C): H 8.882 8.882 8.959 -0.077 RESID 12 (V): HA 4.206 4.206 4.393 -0.187 RESID 12 (V): CA 62.144 62.144 62.000 0.144 RESID 12 (V): CB 33.336 33.336 33.712 -0.376 RESID 12 (V): H 8.356 8.356 8.112 0.244 RESID 13 (C): HA 4.934 4.934 4.688 0.246 RESID 13 (C): CA 55.510 55.510 57.584 -2.074 RESID 13 (C): CB 44.711 44.711 30.907 13.804 RESID 13 (C): H 8.747 8.747 8.541 0.206 RESID 14 (R): HA 4.335 4.335 4.617 -0.282 RESID 14 (R): CA 56.741 56.741 54.641 2.100 RESID 14 (R): CB 30.988 30.988 31.880 -0.892 RESID 14 (R): H 8.681 8.681 8.801 -0.120 RESID 15 (R): HA 4.133 4.133 4.107 0.026 RESID 15 (R): CA 56.698 56.698 56.926 -0.228 RESID 15 (R): CB 29.558 29.558 28.430 1.128 RESID 15 (R): H 8.754 8.754 8.766 -0.012 RESID 16 (G): CA 45.326 45.326 45.022 0.305 RESID 16 (G): H 8.435 8.435 8.753 -0.318 RESID 17 (V): HA 4.186 4.186 4.376 -0.190 RESID 17 (V): CA 62.445 62.445 61.427 1.018 RESID 17 (V): CB 32.874 32.874 33.043 -0.169 RESID 17 (V): H 7.879 7.879 7.775 0.104 N HA C CA CB H RESID 3 (V): ----- -0.338 ----- 1.210 -1.542 -0.471 RESID 4 (C): ----- 0.171 ----- -2.187 17.262 0.349 RESID 5 (R): ----- -0.048 ----- 0.469 0.140 -0.466 RESID 6 (R): ----- -0.018 ----- -0.116 0.040 -0.200 RESID 7 (G): ----- ----- ----- 0.373 ----- 0.230 RESID 8 (V): ----- 0.017 ----- 0.571 0.577 0.257 RESID 9 (C): ----- 0.370 ----- -3.795 17.651 -0.019 RESID 10 (R): ----- -0.073 ----- 1.614 -0.811 -0.471 RESID 11 (C): ----- 0.508 ----- -3.673 18.637 -0.077 RESID 12 (V): ----- -0.187 ----- 0.144 -0.376 0.244 RESID 13 (C): ----- 0.246 ----- -2.074 13.804 0.206 RESID 14 (R): ----- -0.282 ----- 2.100 -0.892 -0.120 RESID 15 (R): ----- 0.026 ----- -0.228 1.128 -0.012 RESID 16 (G): ----- ----- ----- 0.305 ----- -0.318 RESID 17 (V): ----- -0.190 ----- 1.018 -0.169 0.104 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 18 Average Difference: -0.062 +/- 0.267 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: 1.750 ppm Count: 16 Average Difference: 0.347 +/- 1.772 ppm DATA CS_STAT_INFO CB RMS: 10.022 ppm Count: 14 Average Difference: -5.811 +/- 8.473 ppm DATA CS_STAT_INFO HN RMS: 0.296 ppm Count: 16 Average Difference: 0.018 +/- 0.305 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 5.346 -0.186 RESID 2 (C): CA 56.212 56.212 57.591 -1.379 RESID 2 (C): CB 44.855 44.855 29.314 15.541 RESID 2 (C): H 9.120 9.120 8.459 0.661 RESID 3 (V): HA 4.270 4.270 4.391 -0.121 RESID 3 (V): CA 61.928 61.928 61.159 0.769 RESID 3 (V): CB 33.852 33.852 34.588 -0.736 RESID 3 (V): H 8.641 8.641 9.216 -0.575 RESID 4 (C): HA 5.380 5.380 5.327 0.053 RESID 4 (C): CA 55.303 55.303 58.107 -2.804 RESID 4 (C): CB 46.302 46.302 26.852 19.450 RESID 4 (C): H 8.982 8.982 8.908 0.074 RESID 5 (R): HA 4.483 4.483 4.571 -0.088 RESID 5 (R): CA 55.816 55.816 54.148 1.668 RESID 5 (R): CB 32.319 32.319 32.466 -0.147 RESID 5 (R): H 8.689 8.689 9.078 -0.389 RESID 6 (R): HA 4.021 4.021 4.042 -0.021 RESID 6 (R): CA 56.806 56.806 56.381 0.425 RESID 6 (R): CB 28.812 28.812 28.621 0.191 RESID 6 (R): H 9.216 9.216 9.058 0.158 RESID 7 (G): CA 45.197 45.197 45.037 0.160 RESID 7 (G): H 8.645 8.645 8.258 0.387 RESID 8 (V): HA 4.215 4.215 4.296 -0.081 RESID 8 (V): CA 62.144 62.144 61.208 0.936 RESID 8 (V): CB 33.034 33.034 32.653 0.381 RESID 8 (V): H 7.899 7.899 7.635 0.264 RESID 9 (C): HA 5.254 5.254 5.278 -0.024 RESID 9 (C): CA 55.055 55.055 58.035 -2.980 RESID 9 (C): CB 44.978 44.978 27.220 17.758 RESID 9 (C): H 8.983 8.983 8.930 0.053 RESID 10 (R): HA 4.635 4.635 4.757 -0.122 RESID 10 (R): CA 56.114 56.114 54.528 1.586 RESID 10 (R): CB 31.660 31.660 33.362 -1.702 RESID 10 (R): H 8.755 8.755 8.988 -0.233 RESID 11 (C): HA 5.157 5.157 5.035 0.122 RESID 11 (C): CA 55.303 55.303 58.317 -3.014 RESID 11 (C): CB 44.671 44.671 27.127 17.544 RESID 11 (C): H 8.882 8.882 8.783 0.099 RESID 12 (V): HA 4.206 4.206 4.108 0.098 RESID 12 (V): CA 62.144 62.144 62.872 -0.728 RESID 12 (V): CB 33.336 33.336 33.111 0.224 RESID 12 (V): H 8.356 8.356 8.193 0.163 RESID 13 (C): HA 4.934 4.934 4.816 0.118 RESID 13 (C): CA 55.510 55.510 56.788 -1.278 RESID 13 (C): CB 44.711 44.711 29.331 15.380 RESID 13 (C): H 8.747 8.747 8.494 0.253 RESID 14 (R): HA 4.335 4.335 4.604 -0.269 RESID 14 (R): CA 56.741 56.741 53.634 3.107 RESID 14 (R): CB 30.988 30.988 32.417 -1.429 RESID 14 (R): H 8.681 8.681 8.462 0.219 RESID 15 (R): HA 4.133 4.133 4.215 -0.082 RESID 15 (R): CA 56.698 56.698 56.098 0.600 RESID 15 (R): CB 29.558 29.558 28.033 1.525 RESID 15 (R): H 8.754 8.754 8.830 -0.076 RESID 16 (G): CA 45.326 45.326 45.707 -0.381 RESID 16 (G): H 8.435 8.435 8.643 -0.208 RESID 17 (V): HA 4.186 4.186 4.483 -0.297 RESID 17 (V): CA 62.445 62.445 62.079 0.366 RESID 17 (V): CB 32.874 32.874 32.120 0.754 RESID 17 (V): H 7.879 7.879 7.865 0.014 N HA C CA CB H RESID 3 (V): ----- -0.121 ----- 0.769 -0.736 -0.575 RESID 4 (C): ----- 0.053 ----- -2.804 19.450 0.074 RESID 5 (R): ----- -0.088 ----- 1.668 -0.147 -0.389 RESID 6 (R): ----- -0.021 ----- 0.425 0.191 0.158 RESID 7 (G): ----- ----- ----- 0.160 ----- 0.387 RESID 8 (V): ----- -0.081 ----- 0.936 0.381 0.264 RESID 9 (C): ----- -0.024 ----- -2.980 17.758 0.053 RESID 10 (R): ----- -0.122 ----- 1.586 -1.702 -0.233 RESID 11 (C): ----- 0.122 ----- -3.014 17.544 0.099 RESID 12 (V): ----- 0.098 ----- -0.728 0.224 0.163 RESID 13 (C): ----- 0.118 ----- -1.278 15.380 0.253 RESID 14 (R): ----- -0.269 ----- 3.107 -1.429 0.219 RESID 15 (R): ----- -0.082 ----- 0.600 1.525 -0.076 RESID 16 (G): ----- ----- ----- -0.381 ----- -0.208 RESID 17 (V): ----- -0.297 ----- 0.366 0.754 0.014 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 18 Average Difference: 0.005 +/- 0.216 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: 1.717 ppm Count: 16 Average Difference: 0.184 +/- 1.763 ppm DATA CS_STAT_INFO CB RMS: 10.310 ppm Count: 14 Average Difference: -6.052 +/- 8.662 ppm DATA CS_STAT_INFO HN RMS: 0.298 ppm Count: 16 Average Difference: -0.054 +/- 0.303 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 4.908 0.252 RESID 2 (C): CA 56.212 56.212 57.748 -1.536 RESID 2 (C): CB 44.855 44.855 28.213 16.642 RESID 2 (C): H 9.120 9.120 8.398 0.722 RESID 3 (V): HA 4.270 4.270 4.415 -0.145 RESID 3 (V): CA 61.928 61.928 61.191 0.737 RESID 3 (V): CB 33.852 33.852 33.779 0.073 RESID 3 (V): H 8.641 8.641 9.200 -0.559 RESID 4 (C): HA 5.380 5.380 5.452 -0.072 RESID 4 (C): CA 55.303 55.303 57.786 -2.483 RESID 4 (C): CB 46.302 46.302 29.081 17.221 RESID 4 (C): H 8.982 8.982 8.998 -0.016 RESID 5 (R): HA 4.483 4.483 4.567 -0.084 RESID 5 (R): CA 55.816 55.816 55.105 0.711 RESID 5 (R): CB 32.319 32.319 31.723 0.596 RESID 5 (R): H 8.689 8.689 9.006 -0.317 RESID 6 (R): HA 4.021 4.021 4.007 0.014 RESID 6 (R): CA 56.806 56.806 57.030 -0.224 RESID 6 (R): CB 28.812 28.812 28.709 0.103 RESID 6 (R): H 9.216 9.216 9.341 -0.125 RESID 7 (G): CA 45.197 45.197 44.833 0.364 RESID 7 (G): H 8.645 8.645 8.407 0.238 RESID 8 (V): HA 4.215 4.215 4.167 0.048 RESID 8 (V): CA 62.144 62.144 62.553 -0.409 RESID 8 (V): CB 33.034 33.034 31.377 1.657 RESID 8 (V): H 7.899 7.899 7.594 0.305 RESID 9 (C): HA 5.254 5.254 5.252 0.002 RESID 9 (C): CA 55.055 55.055 58.120 -3.065 RESID 9 (C): CB 44.978 44.978 26.706 18.271 RESID 9 (C): H 8.983 8.983 8.815 0.168 RESID 10 (R): HA 4.635 4.635 4.715 -0.080 RESID 10 (R): CA 56.114 56.114 55.382 0.732 RESID 10 (R): CB 31.660 31.660 33.236 -1.577 RESID 10 (R): H 8.755 8.755 9.272 -0.517 RESID 11 (C): HA 5.157 5.157 5.026 0.131 RESID 11 (C): CA 55.303 55.303 58.071 -2.768 RESID 11 (C): CB 44.671 44.671 30.539 14.132 RESID 11 (C): H 8.882 8.882 8.993 -0.111 RESID 12 (V): HA 4.206 4.206 4.259 -0.053 RESID 12 (V): CA 62.144 62.144 63.031 -0.887 RESID 12 (V): CB 33.336 33.336 31.201 2.135 RESID 12 (V): H 8.356 8.356 8.637 -0.281 RESID 13 (C): HA 4.934 4.934 4.837 0.097 RESID 13 (C): CA 55.510 55.510 57.056 -1.546 RESID 13 (C): CB 44.711 44.711 31.254 13.457 RESID 13 (C): H 8.747 8.747 8.473 0.274 RESID 14 (R): HA 4.335 4.335 4.613 -0.278 RESID 14 (R): CA 56.741 56.741 53.516 3.225 RESID 14 (R): CB 30.988 30.988 31.853 -0.865 RESID 14 (R): H 8.681 8.681 8.584 0.097 RESID 15 (R): HA 4.133 4.133 4.160 -0.027 RESID 15 (R): CA 56.698 56.698 56.928 -0.230 RESID 15 (R): CB 29.558 29.558 28.710 0.848 RESID 15 (R): H 8.754 8.754 8.852 -0.098 RESID 16 (G): CA 45.326 45.326 45.796 -0.470 RESID 16 (G): H 8.435 8.435 8.650 -0.215 RESID 17 (V): HA 4.186 4.186 4.492 -0.306 RESID 17 (V): CA 62.445 62.445 61.617 0.828 RESID 17 (V): CB 32.874 32.874 32.211 0.663 RESID 17 (V): H 7.879 7.879 7.840 0.039 N HA C CA CB H RESID 3 (V): ----- -0.145 ----- 0.737 0.073 -0.559 RESID 4 (C): ----- -0.072 ----- -2.483 17.221 -0.016 RESID 5 (R): ----- -0.084 ----- 0.711 0.596 -0.317 RESID 6 (R): ----- 0.014 ----- -0.224 0.103 -0.125 RESID 7 (G): ----- ----- ----- 0.364 ----- 0.238 RESID 8 (V): ----- 0.048 ----- -0.409 1.657 0.305 RESID 9 (C): ----- 0.002 ----- -3.065 18.271 0.168 RESID 10 (R): ----- -0.080 ----- 0.732 -1.577 -0.517 RESID 11 (C): ----- 0.131 ----- -2.768 14.132 -0.111 RESID 12 (V): ----- -0.053 ----- -0.887 2.135 -0.281 RESID 13 (C): ----- 0.097 ----- -1.546 13.457 0.274 RESID 14 (R): ----- -0.278 ----- 3.225 -0.865 0.097 RESID 15 (R): ----- -0.027 ----- -0.230 0.848 -0.098 RESID 16 (G): ----- ----- ----- -0.470 ----- -0.215 RESID 17 (V): ----- -0.306 ----- 0.828 0.663 0.039 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: 18 Average Difference: -0.010 +/- 0.213 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: 1.621 ppm Count: 16 Average Difference: 0.439 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 9.637 ppm Count: 14 Average Difference: -5.954 +/- 7.864 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 16 Average Difference: 0.025 +/- 0.329 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 5.533 -0.373 RESID 2 (C): CA 56.212 56.212 57.600 -1.388 RESID 2 (C): CB 44.855 44.855 29.035 15.820 RESID 2 (C): H 9.120 9.120 8.336 0.784 RESID 3 (V): HA 4.270 4.270 4.567 -0.297 RESID 3 (V): CA 61.928 61.928 61.219 0.709 RESID 3 (V): CB 33.852 33.852 36.499 -2.647 RESID 3 (V): H 8.641 8.641 8.576 0.065 RESID 4 (C): HA 5.380 5.380 5.453 -0.073 RESID 4 (C): CA 55.303 55.303 57.842 -2.539 RESID 4 (C): CB 46.302 46.302 27.865 18.437 RESID 4 (C): H 8.982 8.982 8.679 0.303 RESID 5 (R): HA 4.483 4.483 4.517 -0.034 RESID 5 (R): CA 55.816 55.816 55.097 0.719 RESID 5 (R): CB 32.319 32.319 32.091 0.228 RESID 5 (R): H 8.689 8.689 8.912 -0.223 RESID 6 (R): HA 4.021 4.021 4.033 -0.012 RESID 6 (R): CA 56.806 56.806 56.956 -0.150 RESID 6 (R): CB 28.812 28.812 28.921 -0.109 RESID 6 (R): H 9.216 9.216 9.298 -0.082 RESID 7 (G): CA 45.197 45.197 44.835 0.362 RESID 7 (G): H 8.645 8.645 8.386 0.259 RESID 8 (V): HA 4.215 4.215 4.169 0.046 RESID 8 (V): CA 62.144 62.144 62.447 -0.302 RESID 8 (V): CB 33.034 33.034 31.393 1.641 RESID 8 (V): H 7.899 7.899 7.548 0.351 RESID 9 (C): HA 5.254 5.254 5.110 0.144 RESID 9 (C): CA 55.055 55.055 58.386 -3.331 RESID 9 (C): CB 44.978 44.978 26.112 18.866 RESID 9 (C): H 8.983 8.983 8.827 0.156 RESID 10 (R): HA 4.635 4.635 4.676 -0.041 RESID 10 (R): CA 56.114 56.114 54.070 2.044 RESID 10 (R): CB 31.660 31.660 30.922 0.738 RESID 10 (R): H 8.755 8.755 9.231 -0.476 RESID 11 (C): HA 5.157 5.157 4.875 0.282 RESID 11 (C): CA 55.303 55.303 58.309 -3.006 RESID 11 (C): CB 44.671 44.671 26.122 18.549 RESID 11 (C): H 8.882 8.882 8.951 -0.069 RESID 12 (V): HA 4.206 4.206 4.124 0.082 RESID 12 (V): CA 62.144 62.144 62.803 -0.659 RESID 12 (V): CB 33.336 33.336 33.429 -0.093 RESID 12 (V): H 8.356 8.356 8.076 0.280 RESID 13 (C): HA 4.934 4.934 4.534 0.400 RESID 13 (C): CA 55.510 55.510 57.867 -2.357 RESID 13 (C): CB 44.711 44.711 28.841 15.870 RESID 13 (C): H 8.747 8.747 8.427 0.320 RESID 14 (R): HA 4.335 4.335 4.405 -0.070 RESID 14 (R): CA 56.741 56.741 55.131 1.610 RESID 14 (R): CB 30.988 30.988 29.742 1.246 RESID 14 (R): H 8.681 8.681 8.545 0.136 RESID 15 (R): HA 4.133 4.133 3.967 0.166 RESID 15 (R): CA 56.698 56.698 57.169 -0.471 RESID 15 (R): CB 29.558 29.558 28.584 0.974 RESID 15 (R): H 8.754 8.754 8.913 -0.159 RESID 16 (G): CA 45.326 45.326 44.929 0.397 RESID 16 (G): H 8.435 8.435 8.325 0.110 RESID 17 (V): HA 4.186 4.186 4.416 -0.230 RESID 17 (V): CA 62.445 62.445 61.804 0.641 RESID 17 (V): CB 32.874 32.874 31.413 1.461 RESID 17 (V): H 7.879 7.879 7.541 0.338 N HA C CA CB H RESID 3 (V): ----- -0.297 ----- 0.709 -2.647 0.065 RESID 4 (C): ----- -0.073 ----- -2.539 18.437 0.303 RESID 5 (R): ----- -0.034 ----- 0.719 0.228 -0.223 RESID 6 (R): ----- -0.012 ----- -0.150 -0.109 -0.082 RESID 7 (G): ----- ----- ----- 0.362 ----- 0.259 RESID 8 (V): ----- 0.046 ----- -0.302 1.641 0.351 RESID 9 (C): ----- 0.144 ----- -3.331 18.866 0.156 RESID 10 (R): ----- -0.041 ----- 2.044 0.738 -0.476 RESID 11 (C): ----- 0.282 ----- -3.006 18.549 -0.069 RESID 12 (V): ----- 0.082 ----- -0.659 -0.093 0.280 RESID 13 (C): ----- 0.400 ----- -2.357 15.870 0.320 RESID 14 (R): ----- -0.070 ----- 1.610 1.246 0.136 RESID 15 (R): ----- 0.166 ----- -0.471 0.974 -0.159 RESID 16 (G): ----- ----- ----- 0.397 ----- 0.110 RESID 17 (V): ----- -0.230 ----- 0.641 1.461 0.338 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 18 Average Difference: -0.073 +/- 0.265 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: 1.645 ppm Count: 16 Average Difference: 0.483 +/- 1.625 ppm DATA CS_STAT_INFO CB RMS: 10.546 ppm Count: 14 Average Difference: -6.499 +/- 8.619 ppm DATA CS_STAT_INFO HN RMS: 0.313 ppm Count: 16 Average Difference: -0.131 +/- 0.293 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 5.026 0.134 RESID 2 (C): CA 56.212 56.212 57.825 -1.613 RESID 2 (C): CB 44.855 44.855 27.994 16.861 RESID 2 (C): H 9.120 9.120 8.481 0.639 RESID 3 (V): HA 4.270 4.270 4.290 -0.020 RESID 3 (V): CA 61.928 61.928 61.471 0.457 RESID 3 (V): CB 33.852 33.852 31.869 1.983 RESID 3 (V): H 8.641 8.641 9.148 -0.507 RESID 4 (C): HA 5.380 5.380 5.501 -0.121 RESID 4 (C): CA 55.303 55.303 57.843 -2.540 RESID 4 (C): CB 46.302 46.302 27.293 19.009 RESID 4 (C): H 8.982 8.982 8.899 0.083 RESID 5 (R): HA 4.483 4.483 4.581 -0.098 RESID 5 (R): CA 55.816 55.816 55.192 0.624 RESID 5 (R): CB 32.319 32.319 32.089 0.230 RESID 5 (R): H 8.689 8.689 9.194 -0.505 RESID 6 (R): HA 4.021 4.021 4.006 0.015 RESID 6 (R): CA 56.806 56.806 56.345 0.461 RESID 6 (R): CB 28.812 28.812 28.075 0.737 RESID 6 (R): H 9.216 9.216 9.204 0.011 RESID 7 (G): CA 45.197 45.197 44.714 0.483 RESID 7 (G): H 8.645 8.645 8.321 0.324 RESID 8 (V): HA 4.215 4.215 4.384 -0.169 RESID 8 (V): CA 62.144 62.144 60.895 1.249 RESID 8 (V): CB 33.034 33.034 33.856 -0.822 RESID 8 (V): H 7.899 7.899 7.668 0.231 RESID 9 (C): HA 5.254 5.254 4.997 0.257 RESID 9 (C): CA 55.055 55.055 58.082 -3.027 RESID 9 (C): CB 44.978 44.978 26.396 18.582 RESID 9 (C): H 8.983 8.983 9.023 -0.040 RESID 10 (R): HA 4.635 4.635 4.639 -0.004 RESID 10 (R): CA 56.114 56.114 54.301 1.813 RESID 10 (R): CB 31.660 31.660 30.620 1.040 RESID 10 (R): H 8.755 8.755 9.031 -0.276 RESID 11 (C): HA 5.157 5.157 4.785 0.372 RESID 11 (C): CA 55.303 55.303 58.821 -3.518 RESID 11 (C): CB 44.671 44.671 27.902 16.769 RESID 11 (C): H 8.882 8.882 8.910 -0.028 RESID 12 (V): HA 4.206 4.206 4.035 0.171 RESID 12 (V): CA 62.144 62.144 63.279 -1.135 RESID 12 (V): CB 33.336 33.336 30.599 2.737 RESID 12 (V): H 8.356 8.356 8.347 0.009 RESID 13 (C): HA 4.934 4.934 4.508 0.426 RESID 13 (C): CA 55.510 55.510 57.926 -2.416 RESID 13 (C): CB 44.711 44.711 29.322 15.389 RESID 13 (C): H 8.747 8.747 8.537 0.210 RESID 14 (R): HA 4.335 4.335 4.603 -0.268 RESID 14 (R): CA 56.741 56.741 53.101 3.640 RESID 14 (R): CB 30.988 30.988 31.691 -0.703 RESID 14 (R): H 8.681 8.681 8.537 0.144 RESID 15 (R): HA 4.133 4.133 4.140 -0.007 RESID 15 (R): CA 56.698 56.698 57.021 -0.323 RESID 15 (R): CB 29.558 29.558 28.539 1.019 RESID 15 (R): H 8.754 8.754 8.838 -0.084 RESID 16 (G): CA 45.326 45.326 45.687 -0.361 RESID 16 (G): H 8.435 8.435 8.694 -0.259 RESID 17 (V): HA 4.186 4.186 4.509 -0.323 RESID 17 (V): CA 62.445 62.445 61.874 0.571 RESID 17 (V): CB 32.874 32.874 31.694 1.180 RESID 17 (V): H 7.879 7.879 7.867 0.012 N HA C CA CB H RESID 3 (V): ----- -0.020 ----- 0.457 1.983 -0.507 RESID 4 (C): ----- -0.121 ----- -2.540 19.009 0.083 RESID 5 (R): ----- -0.098 ----- 0.624 0.230 -0.505 RESID 6 (R): ----- 0.015 ----- 0.461 0.737 0.011 RESID 7 (G): ----- ----- ----- 0.483 ----- 0.324 RESID 8 (V): ----- -0.169 ----- 1.249 -0.822 0.231 RESID 9 (C): ----- 0.257 ----- -3.027 18.582 -0.040 RESID 10 (R): ----- -0.004 ----- 1.813 1.040 -0.276 RESID 11 (C): ----- 0.372 ----- -3.518 16.769 -0.028 RESID 12 (V): ----- 0.171 ----- -1.135 2.737 0.009 RESID 13 (C): ----- 0.426 ----- -2.416 15.389 0.210 RESID 14 (R): ----- -0.268 ----- 3.640 -0.703 0.144 RESID 15 (R): ----- -0.007 ----- -0.323 1.019 -0.084 RESID 16 (G): ----- ----- ----- -0.361 ----- -0.259 RESID 17 (V): ----- -0.323 ----- 0.571 1.180 0.012 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 18 Average Difference: -0.066 +/- 0.255 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: 1.894 ppm Count: 16 Average Difference: 0.352 +/- 1.922 ppm DATA CS_STAT_INFO CB RMS: 10.439 ppm Count: 14 Average Difference: -6.715 +/- 8.294 ppm DATA CS_STAT_INFO HN RMS: 0.285 ppm Count: 16 Average Difference: 0.002 +/- 0.295 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 5.110 0.050 RESID 2 (C): CA 56.212 56.212 57.968 -1.756 RESID 2 (C): CB 44.855 44.855 27.779 17.076 RESID 2 (C): H 9.120 9.120 8.474 0.646 RESID 3 (V): HA 4.270 4.270 4.393 -0.123 RESID 3 (V): CA 61.928 61.928 61.657 0.272 RESID 3 (V): CB 33.852 33.852 33.983 -0.130 RESID 3 (V): H 8.641 8.641 9.207 -0.566 RESID 4 (C): HA 5.380 5.380 5.519 -0.139 RESID 4 (C): CA 55.303 55.303 57.646 -2.343 RESID 4 (C): CB 46.302 46.302 28.708 17.594 RESID 4 (C): H 8.982 8.982 8.922 0.060 RESID 5 (R): HA 4.483 4.483 4.527 -0.044 RESID 5 (R): CA 55.816 55.816 56.114 -0.298 RESID 5 (R): CB 32.319 32.319 33.351 -1.032 RESID 5 (R): H 8.689 8.689 9.300 -0.611 RESID 6 (R): HA 4.021 4.021 4.050 -0.029 RESID 6 (R): CA 56.806 56.806 56.580 0.226 RESID 6 (R): CB 28.812 28.812 28.709 0.103 RESID 6 (R): H 9.216 9.216 9.155 0.061 RESID 7 (G): CA 45.197 45.197 44.724 0.473 RESID 7 (G): H 8.645 8.645 8.166 0.479 RESID 8 (V): HA 4.215 4.215 4.451 -0.236 RESID 8 (V): CA 62.144 62.144 61.147 0.997 RESID 8 (V): CB 33.034 33.034 34.468 -1.434 RESID 8 (V): H 7.899 7.899 7.656 0.243 RESID 9 (C): HA 5.254 5.254 5.400 -0.146 RESID 9 (C): CA 55.055 55.055 57.433 -2.378 RESID 9 (C): CB 44.978 44.978 29.763 15.215 RESID 9 (C): H 8.983 8.983 8.684 0.299 RESID 10 (R): HA 4.635 4.635 4.746 -0.111 RESID 10 (R): CA 56.114 56.114 55.720 0.394 RESID 10 (R): CB 31.660 31.660 33.349 -1.688 RESID 10 (R): H 8.755 8.755 9.070 -0.315 RESID 11 (C): HA 5.157 5.157 4.978 0.179 RESID 11 (C): CA 55.303 55.303 57.972 -2.669 RESID 11 (C): CB 44.671 44.671 26.999 17.672 RESID 11 (C): H 8.882 8.882 8.691 0.191 RESID 12 (V): HA 4.206 4.206 4.137 0.069 RESID 12 (V): CA 62.144 62.144 63.618 -1.474 RESID 12 (V): CB 33.336 33.336 32.877 0.459 RESID 12 (V): H 8.356 8.356 8.401 -0.045 RESID 13 (C): HA 4.934 4.934 4.904 0.030 RESID 13 (C): CA 55.510 55.510 57.059 -1.549 RESID 13 (C): CB 44.711 44.711 30.698 14.013 RESID 13 (C): H 8.747 8.747 8.457 0.290 RESID 14 (R): HA 4.335 4.335 4.535 -0.200 RESID 14 (R): CA 56.741 56.741 54.549 2.192 RESID 14 (R): CB 30.988 30.988 29.929 1.059 RESID 14 (R): H 8.681 8.681 8.613 0.068 RESID 15 (R): HA 4.133 4.133 4.019 0.114 RESID 15 (R): CA 56.698 56.698 57.026 -0.327 RESID 15 (R): CB 29.558 29.558 28.932 0.626 RESID 15 (R): H 8.754 8.754 9.296 -0.542 RESID 16 (G): CA 45.326 45.326 45.254 0.072 RESID 16 (G): H 8.435 8.435 8.509 -0.074 RESID 17 (V): HA 4.186 4.186 4.385 -0.199 RESID 17 (V): CA 62.445 62.445 61.980 0.465 RESID 17 (V): CB 32.874 32.874 32.847 0.027 RESID 17 (V): H 7.879 7.879 7.716 0.163 N HA C CA CB H RESID 3 (V): ----- -0.123 ----- 0.272 -0.130 -0.566 RESID 4 (C): ----- -0.139 ----- -2.343 17.594 0.060 RESID 5 (R): ----- -0.044 ----- -0.298 -1.032 -0.611 RESID 6 (R): ----- -0.029 ----- 0.226 0.103 0.061 RESID 7 (G): ----- ----- ----- 0.473 ----- 0.479 RESID 8 (V): ----- -0.236 ----- 0.997 -1.434 0.243 RESID 9 (C): ----- -0.146 ----- -2.378 15.215 0.299 RESID 10 (R): ----- -0.111 ----- 0.394 -1.688 -0.315 RESID 11 (C): ----- 0.179 ----- -2.669 17.672 0.191 RESID 12 (V): ----- 0.069 ----- -1.474 0.459 -0.045 RESID 13 (C): ----- 0.030 ----- -1.549 14.013 0.290 RESID 14 (R): ----- -0.200 ----- 2.192 1.059 0.068 RESID 15 (R): ----- 0.114 ----- -0.327 0.626 -0.542 RESID 16 (G): ----- ----- ----- 0.072 ----- -0.074 RESID 17 (V): ----- -0.199 ----- 0.465 0.027 0.163 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 18 Average Difference: -0.030 +/- 0.236 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: 1.428 ppm Count: 16 Average Difference: 0.482 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 9.816 ppm Count: 14 Average Difference: -5.683 +/- 8.306 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 16 Average Difference: -0.022 +/- 0.369 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 5.171 -0.011 RESID 2 (C): CA 56.212 56.212 57.878 -1.666 RESID 2 (C): CB 44.855 44.855 27.114 17.741 RESID 2 (C): H 9.120 9.120 8.486 0.634 RESID 3 (V): HA 4.270 4.270 4.362 -0.092 RESID 3 (V): CA 61.928 61.928 61.756 0.172 RESID 3 (V): CB 33.852 33.852 33.738 0.114 RESID 3 (V): H 8.641 8.641 8.847 -0.206 RESID 4 (C): HA 5.380 5.380 5.560 -0.180 RESID 4 (C): CA 55.303 55.303 57.452 -2.149 RESID 4 (C): CB 46.302 46.302 28.125 18.177 RESID 4 (C): H 8.982 8.982 8.947 0.035 RESID 5 (R): HA 4.483 4.483 4.519 -0.036 RESID 5 (R): CA 55.816 55.816 56.110 -0.294 RESID 5 (R): CB 32.319 32.319 32.950 -0.631 RESID 5 (R): H 8.689 8.689 8.975 -0.286 RESID 6 (R): HA 4.021 4.021 4.067 -0.046 RESID 6 (R): CA 56.806 56.806 56.872 -0.066 RESID 6 (R): CB 28.812 28.812 28.792 0.020 RESID 6 (R): H 9.216 9.216 9.317 -0.101 RESID 7 (G): CA 45.197 45.197 44.931 0.266 RESID 7 (G): H 8.645 8.645 8.413 0.232 RESID 8 (V): HA 4.215 4.215 4.195 0.020 RESID 8 (V): CA 62.144 62.144 62.245 -0.100 RESID 8 (V): CB 33.034 33.034 31.393 1.641 RESID 8 (V): H 7.899 7.899 7.568 0.331 RESID 9 (C): HA 5.254 5.254 4.949 0.305 RESID 9 (C): CA 55.055 55.055 58.290 -3.235 RESID 9 (C): CB 44.978 44.978 26.111 18.867 RESID 9 (C): H 8.983 8.983 8.860 0.123 RESID 10 (R): HA 4.635 4.635 4.707 -0.072 RESID 10 (R): CA 56.114 56.114 55.161 0.953 RESID 10 (R): CB 31.660 31.660 32.084 -0.424 RESID 10 (R): H 8.755 8.755 9.164 -0.409 RESID 11 (C): HA 5.157 5.157 4.745 0.412 RESID 11 (C): CA 55.303 55.303 58.080 -2.777 RESID 11 (C): CB 44.671 44.671 27.194 17.477 RESID 11 (C): H 8.882 8.882 8.978 -0.096 RESID 12 (V): HA 4.206 4.206 4.099 0.107 RESID 12 (V): CA 62.144 62.144 62.727 -0.583 RESID 12 (V): CB 33.336 33.336 31.311 2.025 RESID 12 (V): H 8.356 8.356 8.496 -0.140 RESID 13 (C): HA 4.934 4.934 4.842 0.092 RESID 13 (C): CA 55.510 55.510 58.185 -2.675 RESID 13 (C): CB 44.711 44.711 28.664 16.047 RESID 13 (C): H 8.747 8.747 8.075 0.672 RESID 14 (R): HA 4.335 4.335 4.619 -0.284 RESID 14 (R): CA 56.741 56.741 53.201 3.540 RESID 14 (R): CB 30.988 30.988 32.447 -1.459 RESID 14 (R): H 8.681 8.681 8.465 0.216 RESID 15 (R): HA 4.133 4.133 4.153 -0.020 RESID 15 (R): CA 56.698 56.698 56.982 -0.284 RESID 15 (R): CB 29.558 29.558 28.557 1.001 RESID 15 (R): H 8.754 8.754 8.644 0.110 RESID 16 (G): CA 45.326 45.326 45.218 0.108 RESID 16 (G): H 8.435 8.435 8.667 -0.232 RESID 17 (V): HA 4.186 4.186 4.372 -0.186 RESID 17 (V): CA 62.445 62.445 61.825 0.620 RESID 17 (V): CB 32.874 32.874 31.089 1.785 RESID 17 (V): H 7.879 7.879 7.801 0.078 N HA C CA CB H RESID 3 (V): ----- -0.092 ----- 0.172 0.114 -0.206 RESID 4 (C): ----- -0.180 ----- -2.149 18.177 0.035 RESID 5 (R): ----- -0.036 ----- -0.294 -0.631 -0.286 RESID 6 (R): ----- -0.046 ----- -0.066 0.020 -0.101 RESID 7 (G): ----- ----- ----- 0.266 ----- 0.232 RESID 8 (V): ----- 0.020 ----- -0.100 1.641 0.331 RESID 9 (C): ----- 0.305 ----- -3.235 18.867 0.123 RESID 10 (R): ----- -0.072 ----- 0.953 -0.424 -0.409 RESID 11 (C): ----- 0.412 ----- -2.777 17.477 -0.096 RESID 12 (V): ----- 0.107 ----- -0.583 2.025 -0.140 RESID 13 (C): ----- 0.092 ----- -2.675 16.047 0.672 RESID 14 (R): ----- -0.284 ----- 3.540 -1.459 0.216 RESID 15 (R): ----- -0.020 ----- -0.284 1.001 0.110 RESID 16 (G): ----- ----- ----- 0.108 ----- -0.232 RESID 17 (V): ----- -0.186 ----- 0.620 1.785 0.078 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: 18 Average Difference: -0.051 +/- 0.231 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: 1.717 ppm Count: 16 Average Difference: 0.511 +/- 1.693 ppm DATA CS_STAT_INFO CB RMS: 10.616 ppm Count: 14 Average Difference: -6.599 +/- 8.630 ppm DATA CS_STAT_INFO HN RMS: 0.304 ppm Count: 16 Average Difference: -0.060 +/- 0.308 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 4.853 0.307 RESID 2 (C): CA 56.212 56.212 57.842 -1.630 RESID 2 (C): CB 44.855 44.855 29.534 15.321 RESID 2 (C): H 9.120 9.120 8.635 0.485 RESID 3 (V): HA 4.270 4.270 4.482 -0.212 RESID 3 (V): CA 61.928 61.928 61.392 0.535 RESID 3 (V): CB 33.852 33.852 35.703 -1.851 RESID 3 (V): H 8.641 8.641 9.220 -0.579 RESID 4 (C): HA 5.380 5.380 5.589 -0.209 RESID 4 (C): CA 55.303 55.303 57.526 -2.223 RESID 4 (C): CB 46.302 46.302 29.776 16.526 RESID 4 (C): H 8.982 8.982 8.737 0.245 RESID 5 (R): HA 4.483 4.483 4.562 -0.079 RESID 5 (R): CA 55.816 55.816 55.682 0.134 RESID 5 (R): CB 32.319 32.319 32.855 -0.536 RESID 5 (R): H 8.689 8.689 8.777 -0.088 RESID 6 (R): HA 4.021 4.021 4.037 -0.016 RESID 6 (R): CA 56.806 56.806 57.282 -0.476 RESID 6 (R): CB 28.812 28.812 28.767 0.045 RESID 6 (R): H 9.216 9.216 9.272 -0.056 RESID 7 (G): CA 45.197 45.197 45.076 0.121 RESID 7 (G): H 8.645 8.645 8.228 0.417 RESID 8 (V): HA 4.215 4.215 4.184 0.031 RESID 8 (V): CA 62.144 62.144 61.502 0.642 RESID 8 (V): CB 33.034 33.034 30.988 2.046 RESID 8 (V): H 7.899 7.899 7.811 0.088 RESID 9 (C): HA 5.254 5.254 5.263 -0.009 RESID 9 (C): CA 55.055 55.055 57.942 -2.887 RESID 9 (C): CB 44.978 44.978 28.354 16.624 RESID 9 (C): H 8.983 8.983 8.801 0.182 RESID 10 (R): HA 4.635 4.635 4.729 -0.094 RESID 10 (R): CA 56.114 56.114 55.105 1.009 RESID 10 (R): CB 31.660 31.660 34.395 -2.735 RESID 10 (R): H 8.755 8.755 9.393 -0.638 RESID 11 (C): HA 5.157 5.157 4.592 0.565 RESID 11 (C): CA 55.303 55.303 57.606 -2.303 RESID 11 (C): CB 44.671 44.671 29.065 15.606 RESID 11 (C): H 8.882 8.882 8.834 0.048 RESID 12 (V): HA 4.206 4.206 4.096 0.110 RESID 12 (V): CA 62.144 62.144 62.007 0.137 RESID 12 (V): CB 33.336 33.336 29.945 3.391 RESID 12 (V): H 8.356 8.356 8.276 0.080 RESID 13 (C): HA 4.934 4.934 4.440 0.494 RESID 13 (C): CA 55.510 55.510 58.519 -3.009 RESID 13 (C): CB 44.711 44.711 27.865 16.846 RESID 13 (C): H 8.747 8.747 8.065 0.682 RESID 14 (R): HA 4.335 4.335 4.447 -0.112 RESID 14 (R): CA 56.741 56.741 54.544 2.196 RESID 14 (R): CB 30.988 30.988 29.807 1.181 RESID 14 (R): H 8.681 8.681 8.717 -0.036 RESID 15 (R): HA 4.133 4.133 3.937 0.196 RESID 15 (R): CA 56.698 56.698 56.991 -0.293 RESID 15 (R): CB 29.558 29.558 28.626 0.932 RESID 15 (R): H 8.754 8.754 8.780 -0.026 RESID 16 (G): CA 45.326 45.326 44.732 0.594 RESID 16 (G): H 8.435 8.435 8.418 0.017 RESID 17 (V): HA 4.186 4.186 4.343 -0.157 RESID 17 (V): CA 62.445 62.445 60.992 1.453 RESID 17 (V): CB 32.874 32.874 29.703 3.171 RESID 17 (V): H 7.879 7.879 7.734 0.145 N HA C CA CB H RESID 3 (V): ----- -0.212 ----- 0.535 -1.851 -0.579 RESID 4 (C): ----- -0.209 ----- -2.223 16.526 0.245 RESID 5 (R): ----- -0.079 ----- 0.134 -0.536 -0.088 RESID 6 (R): ----- -0.016 ----- -0.476 0.045 -0.056 RESID 7 (G): ----- ----- ----- 0.121 ----- 0.417 RESID 8 (V): ----- 0.031 ----- 0.642 2.046 0.088 RESID 9 (C): ----- -0.009 ----- -2.887 16.624 0.182 RESID 10 (R): ----- -0.094 ----- 1.009 -2.735 -0.638 RESID 11 (C): ----- 0.565 ----- -2.303 15.606 0.048 RESID 12 (V): ----- 0.110 ----- 0.137 3.391 0.080 RESID 13 (C): ----- 0.494 ----- -3.009 16.846 0.682 RESID 14 (R): ----- -0.112 ----- 2.196 1.181 -0.036 RESID 15 (R): ----- 0.196 ----- -0.293 0.932 -0.026 RESID 16 (G): ----- ----- ----- 0.594 ----- 0.017 RESID 17 (V): ----- -0.157 ----- 1.453 3.171 0.145 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 18 Average Difference: -0.118 +/- 0.276 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: 1.574 ppm Count: 16 Average Difference: 0.375 +/- 1.579 ppm DATA CS_STAT_INFO CB RMS: 9.822 ppm Count: 14 Average Difference: -6.183 +/- 7.920 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 16 Average Difference: -0.060 +/- 0.337 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 5.262 -0.102 RESID 2 (C): CA 56.212 56.212 57.779 -1.567 RESID 2 (C): CB 44.855 44.855 29.621 15.234 RESID 2 (C): H 9.120 9.120 8.494 0.626 RESID 3 (V): HA 4.270 4.270 4.627 -0.357 RESID 3 (V): CA 61.928 61.928 61.053 0.875 RESID 3 (V): CB 33.852 33.852 34.554 -0.702 RESID 3 (V): H 8.641 8.641 9.183 -0.542 RESID 4 (C): HA 5.380 5.380 5.544 -0.164 RESID 4 (C): CA 55.303 55.303 57.578 -2.275 RESID 4 (C): CB 46.302 46.302 29.408 16.894 RESID 4 (C): H 8.982 8.982 8.925 0.057 RESID 5 (R): HA 4.483 4.483 4.572 -0.089 RESID 5 (R): CA 55.816 55.816 55.352 0.464 RESID 5 (R): CB 32.319 32.319 31.941 0.378 RESID 5 (R): H 8.689 8.689 8.919 -0.230 RESID 6 (R): HA 4.021 4.021 4.025 -0.004 RESID 6 (R): CA 56.806 56.806 57.028 -0.222 RESID 6 (R): CB 28.812 28.812 28.774 0.038 RESID 6 (R): H 9.216 9.216 9.299 -0.083 RESID 7 (G): CA 45.197 45.197 44.842 0.355 RESID 7 (G): H 8.645 8.645 8.402 0.243 RESID 8 (V): HA 4.215 4.215 4.111 0.104 RESID 8 (V): CA 62.144 62.144 62.984 -0.840 RESID 8 (V): CB 33.034 33.034 31.232 1.802 RESID 8 (V): H 7.899 7.899 7.578 0.321 RESID 9 (C): HA 5.254 5.254 5.594 -0.340 RESID 9 (C): CA 55.055 55.055 57.831 -2.776 RESID 9 (C): CB 44.978 44.978 28.385 16.593 RESID 9 (C): H 8.983 8.983 8.645 0.338 RESID 10 (R): HA 4.635 4.635 4.772 -0.137 RESID 10 (R): CA 56.114 56.114 54.532 1.582 RESID 10 (R): CB 31.660 31.660 32.670 -1.010 RESID 10 (R): H 8.755 8.755 9.196 -0.441 RESID 11 (C): HA 5.157 5.157 4.880 0.277 RESID 11 (C): CA 55.303 55.303 57.853 -2.550 RESID 11 (C): CB 44.671 44.671 29.429 15.242 RESID 11 (C): H 8.882 8.882 8.859 0.023 RESID 12 (V): HA 4.206 4.206 4.353 -0.147 RESID 12 (V): CA 62.144 62.144 61.793 0.351 RESID 12 (V): CB 33.336 33.336 34.484 -1.148 RESID 12 (V): H 8.356 8.356 8.381 -0.025 RESID 13 (C): HA 4.934 4.934 4.535 0.399 RESID 13 (C): CA 55.510 55.510 57.245 -1.735 RESID 13 (C): CB 44.711 44.711 27.507 17.204 RESID 13 (C): H 8.747 8.747 8.590 0.157 RESID 14 (R): HA 4.335 4.335 4.522 -0.187 RESID 14 (R): CA 56.741 56.741 54.505 2.236 RESID 14 (R): CB 30.988 30.988 32.185 -1.197 RESID 14 (R): H 8.681 8.681 8.187 0.494 RESID 15 (R): HA 4.133 4.133 4.219 -0.086 RESID 15 (R): CA 56.698 56.698 56.085 0.613 RESID 15 (R): CB 29.558 29.558 28.001 1.557 RESID 15 (R): H 8.754 8.754 8.884 -0.130 RESID 16 (G): CA 45.326 45.326 45.874 -0.548 RESID 16 (G): H 8.435 8.435 8.564 -0.129 RESID 17 (V): HA 4.186 4.186 4.471 -0.285 RESID 17 (V): CA 62.445 62.445 61.956 0.489 RESID 17 (V): CB 32.874 32.874 32.368 0.506 RESID 17 (V): H 7.879 7.879 7.745 0.134 N HA C CA CB H RESID 3 (V): ----- -0.357 ----- 0.875 -0.702 -0.542 RESID 4 (C): ----- -0.164 ----- -2.275 16.894 0.057 RESID 5 (R): ----- -0.089 ----- 0.464 0.378 -0.230 RESID 6 (R): ----- -0.004 ----- -0.222 0.038 -0.083 RESID 7 (G): ----- ----- ----- 0.355 ----- 0.243 RESID 8 (V): ----- 0.104 ----- -0.840 1.802 0.321 RESID 9 (C): ----- -0.340 ----- -2.776 16.593 0.338 RESID 10 (R): ----- -0.137 ----- 1.582 -1.010 -0.441 RESID 11 (C): ----- 0.277 ----- -2.550 15.242 0.023 RESID 12 (V): ----- -0.147 ----- 0.351 -1.148 -0.025 RESID 13 (C): ----- 0.399 ----- -1.735 17.204 0.157 RESID 14 (R): ----- -0.187 ----- 2.236 -1.197 0.494 RESID 15 (R): ----- -0.086 ----- 0.613 1.557 -0.130 RESID 16 (G): ----- ----- ----- -0.548 ----- -0.129 RESID 17 (V): ----- -0.285 ----- 0.489 0.506 0.134 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 18 Average Difference: 0.020 +/- 0.262 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: 1.484 ppm Count: 16 Average Difference: 0.347 +/- 1.491 ppm DATA CS_STAT_INFO CB RMS: 9.752 ppm Count: 14 Average Difference: -5.814 +/- 8.125 ppm DATA CS_STAT_INFO HN RMS: 0.310 ppm Count: 16 Average Difference: -0.051 +/- 0.316 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.160 5.160 5.406 -0.246 RESID 2 (C): CA 56.212 56.212 58.031 -1.819 RESID 2 (C): CB 44.855 44.855 29.495 15.360 RESID 2 (C): H 9.120 9.120 8.639 0.481 RESID 3 (V): HA 4.270 4.270 4.305 -0.035 RESID 3 (V): CA 61.928 61.928 61.724 0.204 RESID 3 (V): CB 33.852 33.852 32.686 1.166 RESID 3 (V): H 8.641 8.641 9.085 -0.444 RESID 4 (C): HA 5.380 5.380 5.572 -0.192 RESID 4 (C): CA 55.303 55.303 57.522 -2.219 RESID 4 (C): CB 46.302 46.302 27.487 18.815 RESID 4 (C): H 8.982 8.982 8.957 0.025 RESID 5 (R): HA 4.483 4.483 4.547 -0.064 RESID 5 (R): CA 55.816 55.816 55.415 0.401 RESID 5 (R): CB 32.319 32.319 32.302 0.017 RESID 5 (R): H 8.689 8.689 8.937 -0.248 RESID 6 (R): HA 4.021 4.021 3.989 0.032 RESID 6 (R): CA 56.806 56.806 56.987 -0.181 RESID 6 (R): CB 28.812 28.812 28.661 0.151 RESID 6 (R): H 9.216 9.216 9.319 -0.103 RESID 7 (G): CA 45.197 45.197 44.711 0.486 RESID 7 (G): H 8.645 8.645 8.346 0.299 RESID 8 (V): HA 4.215 4.215 4.050 0.165 RESID 8 (V): CA 62.144 62.144 62.449 -0.305 RESID 8 (V): CB 33.034 33.034 31.668 1.366 RESID 8 (V): H 7.899 7.899 7.662 0.237 RESID 9 (C): HA 5.254 5.254 5.038 0.216 RESID 9 (C): CA 55.055 55.055 58.084 -3.029 RESID 9 (C): CB 44.978 44.978 26.334 18.644 RESID 9 (C): H 8.983 8.983 8.796 0.187 RESID 10 (R): HA 4.635 4.635 4.737 -0.102 RESID 10 (R): CA 56.114 56.114 55.126 0.988 RESID 10 (R): CB 31.660 31.660 32.062 -0.402 RESID 10 (R): H 8.755 8.755 9.115 -0.360 RESID 11 (C): HA 5.157 5.157 5.187 -0.030 RESID 11 (C): CA 55.303 55.303 58.037 -2.734 RESID 11 (C): CB 44.671 44.671 29.364 15.307 RESID 11 (C): H 8.882 8.882 8.970 -0.088 RESID 12 (V): HA 4.206 4.206 4.282 -0.076 RESID 12 (V): CA 62.144 62.144 61.541 0.604 RESID 12 (V): CB 33.336 33.336 30.376 2.960 RESID 12 (V): H 8.356 8.356 8.349 0.007 RESID 13 (C): HA 4.934 4.934 5.318 -0.384 RESID 13 (C): CA 55.510 55.510 58.613 -3.103 RESID 13 (C): CB 44.711 44.711 28.409 16.302 RESID 13 (C): H 8.747 8.747 8.824 -0.077 RESID 14 (R): HA 4.335 4.335 4.519 -0.184 RESID 14 (R): CA 56.741 56.741 55.020 1.722 RESID 14 (R): CB 30.988 30.988 33.756 -2.768 RESID 14 (R): H 8.681 8.681 8.529 0.152 RESID 15 (R): HA 4.133 4.133 4.167 -0.034 RESID 15 (R): CA 56.698 56.698 56.972 -0.274 RESID 15 (R): CB 29.558 29.558 28.504 1.054 RESID 15 (R): H 8.754 8.754 8.798 -0.044 RESID 16 (G): CA 45.326 45.326 45.333 -0.007 RESID 16 (G): H 8.435 8.435 8.632 -0.197 RESID 17 (V): HA 4.186 4.186 4.406 -0.220 RESID 17 (V): CA 62.445 62.445 62.216 0.229 RESID 17 (V): CB 32.874 32.874 33.426 -0.552 RESID 17 (V): H 7.879 7.879 7.713 0.166 N HA C CA CB H RESID 3 (V): ----- -0.035 ----- 0.204 1.166 -0.444 RESID 4 (C): ----- -0.192 ----- -2.219 18.815 0.025 RESID 5 (R): ----- -0.064 ----- 0.401 0.017 -0.248 RESID 6 (R): ----- 0.032 ----- -0.181 0.151 -0.103 RESID 7 (G): ----- ----- ----- 0.486 ----- 0.299 RESID 8 (V): ----- 0.165 ----- -0.305 1.366 0.237 RESID 9 (C): ----- 0.216 ----- -3.029 18.644 0.187 RESID 10 (R): ----- -0.102 ----- 0.988 -0.402 -0.360 RESID 11 (C): ----- -0.030 ----- -2.734 15.307 -0.088 RESID 12 (V): ----- -0.076 ----- 0.604 2.960 0.007 RESID 13 (C): ----- -0.384 ----- -3.103 16.302 -0.077 RESID 14 (R): ----- -0.184 ----- 1.722 -2.768 0.152 RESID 15 (R): ----- -0.034 ----- -0.274 1.054 -0.044 RESID 16 (G): ----- ----- ----- -0.007 ----- -0.197 RESID 17 (V): ----- -0.220 ----- 0.229 -0.552 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: 0.227 ppm Count: 18 Average Difference: 0.018 +/- 0.233 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: 1.571 ppm Count: 16 Average Difference: 0.565 +/- 1.514 ppm DATA CS_STAT_INFO CB RMS: 10.208 ppm Count: 14 Average Difference: -6.244 +/- 8.380 ppm DATA CS_STAT_INFO HN RMS: 0.239 ppm Count: 16 Average Difference: 0.000 +/- 0.247 ppm