For BMRB entry 19556: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.350 120.350 121.019 -0.669 RESID 2 (F): HA 4.605 4.605 4.519 0.086 RESID 2 (F): CB 39.833 39.833 39.125 0.708 RESID 2 (F): H 8.627 8.627 8.266 0.361 RESID 6 (T): N 118.770 118.770 114.654 4.116 RESID 6 (T): HA 4.607 4.607 4.721 -0.114 RESID 6 (T): CA 57.971 57.971 59.812 -1.841 RESID 6 (T): CB 70.090 70.090 69.106 0.984 RESID 6 (T): H 8.237 8.237 7.713 0.523 RESID 7 (P): HA 4.401 4.401 4.719 -0.318 RESID 7 (P): CA 63.349 63.349 62.978 0.371 RESID 7 (P): CB 32.177 32.177 32.311 -0.134 RESID 8 (G): N 109.872 109.872 108.227 1.645 RESID 8 (G): CA 45.172 45.172 45.216 -0.044 RESID 8 (G): H 8.537 8.537 8.691 -0.154 RESID 9 (N): N 118.554 118.554 113.873 4.681 RESID 9 (N): HA 4.762 4.762 4.240 0.522 RESID 9 (N): H 8.265 8.265 8.436 -0.171 RESID 13 (V): N 119.253 119.253 122.886 -3.633 RESID 13 (V): HA 4.124 4.124 4.297 -0.173 RESID 13 (V): CA 62.435 62.435 62.213 0.222 RESID 13 (V): H 7.984 7.984 7.920 0.064 RESID 14 (G): N 109.127 109.127 113.675 -4.548 RESID 14 (G): CA 45.172 45.172 44.830 0.342 RESID 14 (G): H 8.437 8.437 8.101 0.336 N HA C CA CB H RESID 6 (T): 4.116 -0.114 ----- -1.841 0.984 0.523 RESID 7 (P): ----- -0.318 ----- 0.371 -0.134 ----- RESID 8 (G): 1.645 ----- ----- -0.044 ----- -0.154 RESID 9 (N): 4.681 0.522 ----- ----- ----- -0.171 RESID 13 (V): -3.633 -0.173 ----- 0.222 ----- 0.064 RESID 14 (G): -4.548 ----- ----- 0.342 ----- 0.336 DATA CS_STAT_INFO N RMS: 3.556 ppm Count: 6 Average Difference: -0.265 +/- 3.885 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 7 Average Difference: -0.046 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 5 Average Difference: 0.190 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 0.704 ppm Count: 3 Average Difference: -0.519 +/- 0.582 ppm DATA CS_STAT_INFO HN RMS: 0.309 ppm Count: 6 Average Difference: -0.160 +/- 0.290 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.350 120.350 120.897 -0.547 RESID 2 (F): HA 4.605 4.605 4.469 0.136 RESID 2 (F): CB 39.833 39.833 39.080 0.753 RESID 2 (F): H 8.627 8.627 8.154 0.473 RESID 6 (T): N 118.770 118.770 110.633 8.137 RESID 6 (T): HA 4.607 4.607 4.076 0.531 RESID 6 (T): CA 57.971 57.971 62.017 -4.045 RESID 6 (T): CB 70.090 70.090 68.185 1.905 RESID 6 (T): H 8.237 8.237 8.482 -0.245 RESID 7 (P): HA 4.401 4.401 4.314 0.087 RESID 7 (P): CA 63.349 63.349 64.017 -0.668 RESID 7 (P): CB 32.177 32.177 31.388 0.789 RESID 8 (G): N 109.872 109.872 111.968 -2.096 RESID 8 (G): CA 45.172 45.172 44.897 0.275 RESID 8 (G): H 8.537 8.537 8.770 -0.233 RESID 9 (N): N 118.554 118.554 120.387 -1.833 RESID 9 (N): HA 4.762 4.762 5.006 -0.244 RESID 9 (N): H 8.265 8.265 8.003 0.262 RESID 13 (V): N 119.253 119.253 119.835 -0.582 RESID 13 (V): HA 4.124 4.124 4.218 -0.094 RESID 13 (V): CA 62.435 62.435 62.554 -0.119 RESID 13 (V): H 7.984 7.984 7.942 0.042 RESID 14 (G): N 109.127 109.127 108.638 0.489 RESID 14 (G): CA 45.172 45.172 45.553 -0.381 RESID 14 (G): H 8.437 8.437 8.178 0.259 N HA C CA CB H RESID 6 (T): 8.137 0.531 ----- -4.045 1.905 -0.245 RESID 7 (P): ----- 0.087 ----- -0.668 0.789 ----- RESID 8 (G): -2.096 ----- ----- 0.275 ----- -0.233 RESID 9 (N): -1.833 -0.244 ----- ----- ----- 0.262 RESID 13 (V): -0.582 -0.094 ----- -0.119 ----- 0.042 RESID 14 (G): 0.489 ----- ----- -0.381 ----- 0.259 DATA CS_STAT_INFO N RMS: 3.532 ppm Count: 6 Average Difference: -0.595 +/- 3.814 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 7 Average Difference: -0.131 +/- 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: 1.846 ppm Count: 5 Average Difference: 0.988 +/- 1.744 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 3 Average Difference: -1.149 +/- 0.655 ppm DATA CS_STAT_INFO HN RMS: 0.281 ppm Count: 6 Average Difference: -0.093 +/- 0.291 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.350 120.350 122.125 -1.775 RESID 2 (F): HA 4.605 4.605 4.445 0.160 RESID 2 (F): CB 39.833 39.833 38.963 0.870 RESID 2 (F): H 8.627 8.627 8.416 0.211 RESID 6 (T): N 118.770 118.770 117.114 1.656 RESID 6 (T): HA 4.607 4.607 4.342 0.265 RESID 6 (T): CA 57.971 57.971 61.154 -3.183 RESID 6 (T): CB 70.090 70.090 69.415 0.675 RESID 6 (T): H 8.237 8.237 8.351 -0.114 RESID 7 (P): HA 4.401 4.401 4.477 -0.076 RESID 7 (P): CA 63.349 63.349 63.207 0.142 RESID 7 (P): CB 32.177 32.177 32.176 0.001 RESID 8 (G): N 109.872 109.872 109.153 0.719 RESID 8 (G): CA 45.172 45.172 45.462 -0.290 RESID 8 (G): H 8.537 8.537 8.819 -0.282 RESID 9 (N): N 118.554 118.554 117.899 0.655 RESID 9 (N): HA 4.762 4.762 4.818 -0.056 RESID 9 (N): H 8.265 8.265 7.793 0.472 RESID 13 (V): N 119.253 119.253 120.843 -1.590 RESID 13 (V): HA 4.124 4.124 4.190 -0.066 RESID 13 (V): CA 62.435 62.435 62.295 0.140 RESID 13 (V): H 7.984 7.984 8.074 -0.090 RESID 14 (G): N 109.127 109.127 109.864 -0.737 RESID 14 (G): CA 45.172 45.172 45.984 -0.812 RESID 14 (G): H 8.437 8.437 8.478 -0.041 N HA C CA CB H RESID 6 (T): 1.656 0.265 ----- -3.183 0.675 -0.114 RESID 7 (P): ----- -0.076 ----- 0.142 0.001 ----- RESID 8 (G): 0.719 ----- ----- -0.290 ----- -0.282 RESID 9 (N): 0.655 -0.056 ----- ----- ----- 0.472 RESID 13 (V): -1.590 -0.066 ----- 0.140 ----- -0.090 RESID 14 (G): -0.737 ----- ----- -0.812 ----- -0.041 DATA CS_STAT_INFO N RMS: 1.285 ppm Count: 6 Average Difference: 0.179 +/- 1.394 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 7 Average Difference: -0.096 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.478 ppm Count: 5 Average Difference: 0.801 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 0.636 ppm Count: 3 Average Difference: -0.515 +/- 0.456 ppm DATA CS_STAT_INFO HN RMS: 0.248 ppm Count: 6 Average Difference: -0.026 +/- 0.271 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.350 120.350 119.756 0.594 RESID 2 (F): HA 4.605 4.605 4.899 -0.294 RESID 2 (F): CB 39.833 39.833 40.059 -0.226 RESID 2 (F): H 8.627 8.627 8.106 0.521 RESID 6 (T): N 118.770 118.770 116.800 1.970 RESID 6 (T): HA 4.607 4.607 4.454 0.153 RESID 6 (T): CA 57.971 57.971 61.692 -3.721 RESID 6 (T): CB 70.090 70.090 69.834 0.256 RESID 6 (T): H 8.237 8.237 7.727 0.510 RESID 7 (P): HA 4.401 4.401 4.680 -0.279 RESID 7 (P): CA 63.349 63.349 62.523 0.826 RESID 7 (P): CB 32.177 32.177 32.269 -0.092 RESID 8 (G): N 109.872 109.872 106.409 3.463 RESID 8 (G): CA 45.172 45.172 44.792 0.380 RESID 8 (G): H 8.537 8.537 8.544 -0.007 RESID 9 (N): N 118.554 118.554 117.594 0.960 RESID 9 (N): HA 4.762 4.762 4.554 0.208 RESID 9 (N): H 8.265 8.265 8.427 -0.162 RESID 13 (V): N 119.253 119.253 121.784 -2.531 RESID 13 (V): HA 4.124 4.124 4.529 -0.405 RESID 13 (V): CA 62.435 62.435 60.813 1.622 RESID 13 (V): H 7.984 7.984 7.950 0.034 RESID 14 (G): N 109.127 109.127 111.208 -2.081 RESID 14 (G): CA 45.172 45.172 44.807 0.365 RESID 14 (G): H 8.437 8.437 8.303 0.134 N HA C CA CB H RESID 6 (T): 1.970 0.153 ----- -3.721 0.256 0.510 RESID 7 (P): ----- -0.279 ----- 0.826 -0.092 ----- RESID 8 (G): 3.463 ----- ----- 0.380 ----- -0.007 RESID 9 (N): 0.960 0.208 ----- ----- ----- -0.162 RESID 13 (V): -2.531 -0.405 ----- 1.622 ----- 0.034 RESID 14 (G): -2.081 ----- ----- 0.365 ----- 0.134 DATA CS_STAT_INFO N RMS: 2.156 ppm Count: 6 Average Difference: -0.396 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 7 Average Difference: 0.036 +/- 0.311 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: 1.867 ppm Count: 5 Average Difference: 0.106 +/- 2.084 ppm DATA CS_STAT_INFO CB RMS: 0.204 ppm Count: 3 Average Difference: 0.020 +/- 0.249 ppm DATA CS_STAT_INFO HN RMS: 0.310 ppm Count: 6 Average Difference: -0.172 +/- 0.283 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.350 120.350 121.071 -0.721 RESID 2 (F): HA 4.605 4.605 4.775 -0.170 RESID 2 (F): CB 39.833 39.833 38.790 1.043 RESID 2 (F): H 8.627 8.627 8.488 0.139 RESID 6 (T): N 118.770 118.770 115.121 3.649 RESID 6 (T): HA 4.607 4.607 4.336 0.271 RESID 6 (T): CA 57.971 57.971 61.410 -3.438 RESID 6 (T): CB 70.090 70.090 68.248 1.842 RESID 6 (T): H 8.237 8.237 8.031 0.206 RESID 7 (P): HA 4.401 4.401 4.349 0.052 RESID 7 (P): CA 63.349 63.349 63.007 0.342 RESID 7 (P): CB 32.177 32.177 32.188 -0.011 RESID 8 (G): N 109.872 109.872 110.243 -0.371 RESID 8 (G): CA 45.172 45.172 44.638 0.534 RESID 8 (G): H 8.537 8.537 8.206 0.331 RESID 9 (N): N 118.554 118.554 117.828 0.726 RESID 9 (N): HA 4.762 4.762 4.276 0.486 RESID 9 (N): H 8.265 8.265 8.214 0.051 RESID 13 (V): N 119.253 119.253 122.129 -2.876 RESID 13 (V): HA 4.124 4.124 4.310 -0.186 RESID 13 (V): CA 62.435 62.435 62.556 -0.121 RESID 13 (V): H 7.984 7.984 8.029 -0.045 RESID 14 (G): N 109.127 109.127 113.592 -4.465 RESID 14 (G): CA 45.172 45.172 45.455 -0.283 RESID 14 (G): H 8.437 8.437 8.159 0.278 N HA C CA CB H RESID 6 (T): 3.649 0.271 ----- -3.438 1.842 0.206 RESID 7 (P): ----- 0.052 ----- 0.342 -0.011 ----- RESID 8 (G): -0.371 ----- ----- 0.534 ----- 0.331 RESID 9 (N): 0.726 0.486 ----- ----- ----- 0.051 RESID 13 (V): -2.876 -0.186 ----- -0.121 ----- -0.045 RESID 14 (G): -4.465 ----- ----- -0.283 ----- 0.278 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 6 Average Difference: 0.676 +/- 2.827 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 7 Average Difference: -0.064 +/- 0.325 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: 1.570 ppm Count: 5 Average Difference: 0.593 +/- 1.625 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 3 Average Difference: -0.958 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.205 ppm Count: 6 Average Difference: -0.160 +/- 0.141 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.350 120.350 116.491 3.859 RESID 2 (F): HA 4.605 4.605 4.062 0.543 RESID 2 (F): CB 39.833 39.833 38.084 1.748 RESID 2 (F): H 8.627 8.627 8.297 0.330 RESID 6 (T): N 118.770 118.770 116.744 2.026 RESID 6 (T): HA 4.607 4.607 4.104 0.503 RESID 6 (T): CA 57.971 57.971 62.167 -4.196 RESID 6 (T): CB 70.090 70.090 68.693 1.397 RESID 6 (T): H 8.237 8.237 8.214 0.023 RESID 7 (P): HA 4.401 4.401 4.573 -0.172 RESID 7 (P): CA 63.349 63.349 63.602 -0.254 RESID 7 (P): CB 32.177 32.177 31.834 0.343 RESID 8 (G): N 109.872 109.872 113.027 -3.155 RESID 8 (G): CA 45.172 45.172 45.071 0.101 RESID 8 (G): H 8.537 8.537 8.693 -0.156 RESID 9 (N): N 118.554 118.554 121.880 -3.326 RESID 9 (N): HA 4.762 4.762 5.017 -0.255 RESID 9 (N): H 8.265 8.265 7.867 0.398 RESID 13 (V): N 119.253 119.253 121.195 -1.942 RESID 13 (V): HA 4.124 4.124 4.389 -0.265 RESID 13 (V): CA 62.435 62.435 62.218 0.217 RESID 13 (V): H 7.984 7.984 8.130 -0.146 RESID 14 (G): N 109.127 109.127 108.739 0.388 RESID 14 (G): CA 45.172 45.172 45.530 -0.358 RESID 14 (G): H 8.437 8.437 8.293 0.144 N HA C CA CB H RESID 6 (T): 2.026 0.503 ----- -4.196 1.397 0.023 RESID 7 (P): ----- -0.172 ----- -0.254 0.343 ----- RESID 8 (G): -3.155 ----- ----- 0.101 ----- -0.156 RESID 9 (N): -3.326 -0.255 ----- ----- ----- 0.398 RESID 13 (V): -1.942 -0.265 ----- 0.217 ----- -0.146 RESID 14 (G): 0.388 ----- ----- -0.358 ----- 0.144 DATA CS_STAT_INFO N RMS: 2.706 ppm Count: 6 Average Difference: 0.358 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 7 Average Difference: -0.077 +/- 0.359 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: 1.890 ppm Count: 5 Average Difference: 0.898 +/- 1.859 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 3 Average Difference: -1.163 +/- 0.732 ppm DATA CS_STAT_INFO HN RMS: 0.236 ppm Count: 6 Average Difference: -0.099 +/- 0.235 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.350 120.350 122.455 -2.105 RESID 2 (F): HA 4.605 4.605 4.446 0.159 RESID 2 (F): CB 39.833 39.833 38.854 0.979 RESID 2 (F): H 8.627 8.627 8.493 0.134 RESID 6 (T): N 118.770 118.770 118.599 0.171 RESID 6 (T): HA 4.607 4.607 4.241 0.366 RESID 6 (T): CA 57.971 57.971 61.699 -3.728 RESID 6 (T): CB 70.090 70.090 69.550 0.540 RESID 6 (T): H 8.237 8.237 8.234 0.003 RESID 7 (P): HA 4.401 4.401 4.598 -0.198 RESID 7 (P): CA 63.349 63.349 62.248 1.101 RESID 7 (P): CB 32.177 32.177 32.534 -0.357 RESID 8 (G): N 109.872 109.872 105.329 4.543 RESID 8 (G): CA 45.172 45.172 45.230 -0.058 RESID 8 (G): H 8.537 8.537 8.529 0.008 RESID 9 (N): N 118.554 118.554 114.415 4.139 RESID 9 (N): HA 4.762 4.762 4.396 0.366 RESID 9 (N): H 8.265 8.265 8.365 -0.100 RESID 13 (V): N 119.253 119.253 122.323 -3.070 RESID 13 (V): HA 4.124 4.124 5.232 -1.108 RESID 13 (V): CA 62.435 62.435 60.682 1.753 RESID 13 (V): H 7.984 7.984 7.673 0.311 RESID 14 (G): N 109.127 109.127 110.748 -1.621 RESID 14 (G): CA 45.172 45.172 44.843 0.329 RESID 14 (G): H 8.437 8.437 8.209 0.229 N HA C CA CB H RESID 6 (T): 0.171 0.366 ----- -3.728 0.540 0.003 RESID 7 (P): ----- -0.198 ----- 1.101 -0.357 ----- RESID 8 (G): 4.543 ----- ----- -0.058 ----- 0.008 RESID 9 (N): 4.139 0.366 ----- ----- ----- -0.100 RESID 13 (V): -3.070 -1.108 ----- 1.753 ----- 0.311 RESID 14 (G): -1.621 ----- ----- 0.329 ----- 0.229 DATA CS_STAT_INFO N RMS: 3.008 ppm Count: 6 Average Difference: -0.343 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 7 Average Difference: 0.025 +/- 0.529 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: 1.913 ppm Count: 5 Average Difference: 0.121 +/- 2.134 ppm DATA CS_STAT_INFO CB RMS: 0.677 ppm Count: 3 Average Difference: -0.387 +/- 0.681 ppm DATA CS_STAT_INFO HN RMS: 0.172 ppm Count: 6 Average Difference: -0.098 +/- 0.155 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.350 120.350 118.784 1.566 RESID 2 (F): HA 4.605 4.605 4.398 0.207 RESID 2 (F): CB 39.833 39.833 38.955 0.878 RESID 2 (F): H 8.627 8.627 8.226 0.401 RESID 6 (T): N 118.770 118.770 118.222 0.548 RESID 6 (T): HA 4.607 4.607 4.222 0.385 RESID 6 (T): CA 57.971 57.971 61.889 -3.918 RESID 6 (T): CB 70.090 70.090 69.066 1.024 RESID 6 (T): H 8.237 8.237 8.161 0.076 RESID 7 (P): HA 4.401 4.401 4.523 -0.122 RESID 7 (P): CA 63.349 63.349 62.944 0.405 RESID 7 (P): CB 32.177 32.177 30.756 1.421 RESID 8 (G): N 109.872 109.872 110.483 -0.611 RESID 8 (G): CA 45.172 45.172 44.377 0.795 RESID 8 (G): H 8.537 8.537 8.185 0.352 RESID 9 (N): N 118.554 118.554 116.567 1.987 RESID 9 (N): HA 4.762 4.762 4.689 0.073 RESID 9 (N): H 8.265 8.265 8.267 -0.002 RESID 13 (V): N 119.253 119.253 120.684 -1.431 RESID 13 (V): HA 4.124 4.124 4.322 -0.198 RESID 13 (V): CA 62.435 62.435 60.882 1.553 RESID 13 (V): H 7.984 7.984 8.445 -0.461 RESID 14 (G): N 109.127 109.127 108.128 0.999 RESID 14 (G): CA 45.172 45.172 44.801 0.371 RESID 14 (G): H 8.437 8.437 7.628 0.809 N HA C CA CB H RESID 6 (T): 0.548 0.385 ----- -3.918 1.024 0.076 RESID 7 (P): ----- -0.122 ----- 0.405 1.421 ----- RESID 8 (G): -0.611 ----- ----- 0.795 ----- 0.352 RESID 9 (N): 1.987 0.073 ----- ----- ----- -0.002 RESID 13 (V): -1.431 -0.198 ----- 1.553 ----- -0.461 RESID 14 (G): 0.999 ----- ----- 0.371 ----- 0.809 DATA CS_STAT_INFO N RMS: 1.299 ppm Count: 6 Average Difference: -0.510 +/- 1.309 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 7 Average Difference: -0.075 +/- 0.196 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: 1.934 ppm Count: 5 Average Difference: 0.159 +/- 2.155 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 3 Average Difference: -1.108 +/- 0.281 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 6 Average Difference: -0.196 +/- 0.431 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.350 120.350 122.503 -2.153 RESID 2 (F): HA 4.605 4.605 4.415 0.190 RESID 2 (F): CB 39.833 39.833 38.704 1.129 RESID 2 (F): H 8.627 8.627 8.580 0.047 RESID 6 (T): N 118.770 118.770 115.946 2.824 RESID 6 (T): HA 4.607 4.607 4.088 0.519 RESID 6 (T): CA 57.971 57.971 62.171 -4.200 RESID 6 (T): CB 70.090 70.090 68.391 1.699 RESID 6 (T): H 8.237 8.237 8.386 -0.148 RESID 7 (P): HA 4.401 4.401 4.426 -0.025 RESID 7 (P): CA 63.349 63.349 62.708 0.641 RESID 7 (P): CB 32.177 32.177 32.726 -0.549 RESID 8 (G): N 109.872 109.872 106.141 3.731 RESID 8 (G): CA 45.172 45.172 45.035 0.137 RESID 8 (G): H 8.537 8.537 8.495 0.042 RESID 9 (N): N 118.554 118.554 117.159 1.395 RESID 9 (N): HA 4.762 4.762 4.157 0.605 RESID 9 (N): H 8.265 8.265 8.491 -0.226 RESID 13 (V): N 119.253 119.253 123.489 -4.236 RESID 13 (V): HA 4.124 4.124 4.425 -0.301 RESID 13 (V): CA 62.435 62.435 61.049 1.386 RESID 13 (V): H 7.984 7.984 8.152 -0.168 RESID 14 (G): N 109.127 109.127 109.437 -0.310 RESID 14 (G): CA 45.172 45.172 44.678 0.494 RESID 14 (G): H 8.437 8.437 7.651 0.786 N HA C CA CB H RESID 6 (T): 2.824 0.519 ----- -4.200 1.699 -0.148 RESID 7 (P): ----- -0.025 ----- 0.641 -0.549 ----- RESID 8 (G): 3.731 ----- ----- 0.137 ----- 0.042 RESID 9 (N): 1.395 0.605 ----- ----- ----- -0.226 RESID 13 (V): -4.236 -0.301 ----- 1.386 ----- -0.168 RESID 14 (G): -0.310 ----- ----- 0.494 ----- 0.786 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 6 Average Difference: -0.209 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 7 Average Difference: -0.147 +/- 0.405 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: 2.012 ppm Count: 5 Average Difference: 0.308 +/- 2.223 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 3 Average Difference: -0.760 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 6 Average Difference: -0.056 +/- 0.375 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.350 120.350 119.414 0.936 RESID 2 (F): HA 4.605 4.605 4.569 0.036 RESID 2 (F): CB 39.833 39.833 39.148 0.685 RESID 2 (F): H 8.627 8.627 8.194 0.433 RESID 6 (T): N 118.770 118.770 115.163 3.607 RESID 6 (T): HA 4.607 4.607 4.553 0.054 RESID 6 (T): CA 57.971 57.971 61.901 -3.930 RESID 6 (T): CB 70.090 70.090 70.123 -0.033 RESID 6 (T): H 8.237 8.237 7.596 0.641 RESID 7 (P): HA 4.401 4.401 5.320 -0.919 RESID 7 (P): CA 63.349 63.349 61.465 1.884 RESID 7 (P): CB 32.177 32.177 32.955 -0.778 RESID 8 (G): N 109.872 109.872 107.782 2.090 RESID 8 (G): CA 45.172 45.172 45.431 -0.259 RESID 8 (G): H 8.537 8.537 9.057 -0.520 RESID 9 (N): N 118.554 118.554 114.807 3.747 RESID 9 (N): HA 4.762 4.762 4.685 0.077 RESID 9 (N): H 8.265 8.265 8.207 0.058 RESID 13 (V): N 119.253 119.253 122.745 -3.492 RESID 13 (V): HA 4.124 4.124 4.545 -0.421 RESID 13 (V): CA 62.435 62.435 61.868 0.567 RESID 13 (V): H 7.984 7.984 8.178 -0.194 RESID 14 (G): N 109.127 109.127 107.588 1.539 RESID 14 (G): CA 45.172 45.172 44.709 0.463 RESID 14 (G): H 8.437 8.437 7.973 0.464 N HA C CA CB H RESID 6 (T): 3.607 0.054 ----- -3.930 -0.033 0.641 RESID 7 (P): ----- -0.919 ----- 1.884 -0.778 ----- RESID 8 (G): 2.090 ----- ----- -0.259 ----- -0.520 RESID 9 (N): 3.747 0.077 ----- ----- ----- 0.058 RESID 13 (V): -3.492 -0.421 ----- 0.567 ----- -0.194 RESID 14 (G): 1.539 ----- ----- 0.463 ----- 0.464 DATA CS_STAT_INFO N RMS: 2.795 ppm Count: 6 Average Difference: -1.404 +/- 2.647 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 7 Average Difference: 0.099 +/- 0.425 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: 5 Average Difference: 0.255 +/- 2.195 ppm DATA CS_STAT_INFO CB RMS: 0.599 ppm Count: 3 Average Difference: 0.042 +/- 0.732 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 6 Average Difference: -0.147 +/- 0.446 ppm