For BMRB entry 19555: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.588 120.588 122.831 -2.243 RESID 2 (F): HA 4.614 4.614 4.733 -0.119 RESID 2 (F): CA 57.948 57.948 57.418 0.530 RESID 2 (F): CB 39.786 39.786 38.718 1.069 RESID 2 (F): H 8.649 8.649 8.616 0.033 RESID 6 (A): N 108.200 108.200 126.417 -18.217 RESID 6 (A): HA 4.603 4.603 4.175 0.428 RESID 6 (A): CA 50.465 50.465 51.622 -1.157 RESID 6 (A): CB 18.232 18.232 18.355 -0.123 RESID 6 (A): H 8.356 8.356 8.209 0.147 RESID 7 (P): HA 4.401 4.401 4.617 -0.216 RESID 8 (G): N 109.816 109.816 110.861 -1.045 RESID 8 (G): CA 45.143 45.143 44.333 0.810 RESID 8 (G): H 8.528 8.528 7.752 0.776 RESID 9 (H): N 117.896 117.896 119.814 -1.918 RESID 9 (H): HA 4.739 4.739 4.459 0.280 RESID 9 (H): CB 29.378 29.378 30.289 -0.911 RESID 9 (H): H 8.330 8.330 8.745 -0.415 RESID 13 (V): N 119.179 119.179 119.532 -0.353 RESID 13 (V): HA 4.129 4.129 3.682 0.447 RESID 13 (V): CA 62.412 62.412 62.075 0.337 RESID 13 (V): CB 32.685 32.685 29.665 3.020 RESID 13 (V): H 8.009 8.009 7.951 0.058 RESID 14 (G): N 119.064 119.064 106.670 12.394 RESID 14 (G): H 8.504 8.504 8.547 -0.043 N HA C CA CB H RESID 6 (A): -18.217 0.428 ----- -1.157 -0.123 0.147 RESID 7 (P): ----- -0.216 ----- ----- ----- ----- RESID 8 (G): -1.045 ----- ----- 0.810 ----- 0.776 RESID 9 (H): -1.918 0.280 ----- ----- -0.911 -0.415 RESID 13 (V): -0.353 0.447 ----- 0.337 3.020 0.058 RESID 14 (G): 12.394 ----- ----- ----- ----- -0.043 DATA CS_STAT_INFO N RMS: 9.087 ppm Count: 6 Average Difference: 1.897 +/- 9.735 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 6 Average Difference: -0.119 +/- 0.299 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: 0.773 ppm Count: 4 Average Difference: -0.130 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.666 ppm Count: 4 Average Difference: -0.764 +/- 1.710 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 6 Average Difference: -0.093 +/- 0.388 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.588 120.588 120.708 -0.120 RESID 2 (F): HA 4.614 4.614 4.636 -0.022 RESID 2 (F): CA 57.948 57.948 56.745 1.203 RESID 2 (F): CB 39.786 39.786 39.687 0.099 RESID 2 (F): H 8.649 8.649 8.080 0.569 RESID 6 (A): N 108.200 108.200 124.717 -16.517 RESID 6 (A): HA 4.603 4.603 4.120 0.483 RESID 6 (A): CA 50.465 50.465 51.932 -1.467 RESID 6 (A): CB 18.232 18.232 17.923 0.309 RESID 6 (A): H 8.356 8.356 8.412 -0.056 RESID 7 (P): HA 4.401 4.401 4.571 -0.170 RESID 8 (G): N 109.816 109.816 111.960 -2.144 RESID 8 (G): CA 45.143 45.143 44.345 0.798 RESID 8 (G): H 8.528 8.528 8.000 0.528 RESID 9 (H): N 117.896 117.896 118.544 -0.648 RESID 9 (H): HA 4.739 4.739 4.445 0.294 RESID 9 (H): CB 29.378 29.378 30.258 -0.880 RESID 9 (H): H 8.330 8.330 8.598 -0.268 RESID 13 (V): N 119.179 119.179 119.478 -0.299 RESID 13 (V): HA 4.129 4.129 3.728 0.401 RESID 13 (V): CA 62.412 62.412 63.310 -0.898 RESID 13 (V): CB 32.685 32.685 29.759 2.926 RESID 13 (V): H 8.009 8.009 7.843 0.166 RESID 14 (G): N 119.064 119.064 107.811 11.253 RESID 14 (G): H 8.504 8.504 8.550 -0.046 N HA C CA CB H RESID 6 (A): -16.517 0.483 ----- -1.467 0.309 -0.056 RESID 7 (P): ----- -0.170 ----- ----- ----- ----- RESID 8 (G): -2.144 ----- ----- 0.798 ----- 0.528 RESID 9 (H): -0.648 0.294 ----- ----- -0.880 -0.268 RESID 13 (V): -0.299 0.401 ----- -0.898 2.926 0.166 RESID 14 (G): 11.253 ----- ----- ----- ----- -0.046 DATA CS_STAT_INFO N RMS: 8.211 ppm Count: 6 Average Difference: 1.412 +/- 8.861 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 6 Average Difference: -0.149 +/- 0.278 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: 1.123 ppm Count: 4 Average Difference: 0.091 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.536 ppm Count: 4 Average Difference: -0.613 +/- 1.626 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 6 Average Difference: -0.149 +/- 0.339 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.588 120.588 119.591 0.997 RESID 2 (F): HA 4.614 4.614 4.240 0.374 RESID 2 (F): CA 57.948 57.948 57.815 0.133 RESID 2 (F): CB 39.786 39.786 37.861 1.925 RESID 2 (F): H 8.649 8.649 8.130 0.519 RESID 6 (A): N 108.200 108.200 126.587 -18.387 RESID 6 (A): HA 4.603 4.603 4.158 0.445 RESID 6 (A): CA 50.465 50.465 51.736 -1.271 RESID 6 (A): CB 18.232 18.232 18.307 -0.075 RESID 6 (A): H 8.356 8.356 8.274 0.082 RESID 7 (P): HA 4.401 4.401 4.575 -0.174 RESID 8 (G): N 109.816 109.816 111.778 -1.962 RESID 8 (G): CA 45.143 45.143 44.231 0.912 RESID 8 (G): H 8.528 8.528 7.858 0.670 RESID 9 (H): N 117.896 117.896 118.860 -0.964 RESID 9 (H): HA 4.739 4.739 4.378 0.361 RESID 9 (H): CB 29.378 29.378 29.902 -0.524 RESID 9 (H): H 8.330 8.330 8.637 -0.307 RESID 13 (V): N 119.179 119.179 122.083 -2.904 RESID 13 (V): HA 4.129 4.129 3.964 0.165 RESID 13 (V): CA 62.412 62.412 64.036 -1.624 RESID 13 (V): CB 32.685 32.685 31.787 0.898 RESID 13 (V): H 8.009 8.009 8.500 -0.491 RESID 14 (G): N 119.064 119.064 105.061 14.003 RESID 14 (G): H 8.504 8.504 8.212 0.292 N HA C CA CB H RESID 6 (A): -18.387 0.445 ----- -1.271 -0.075 0.082 RESID 7 (P): ----- -0.174 ----- ----- ----- ----- RESID 8 (G): -1.962 ----- ----- 0.912 ----- 0.670 RESID 9 (H): -0.964 0.361 ----- ----- -0.524 -0.307 RESID 13 (V): -2.904 0.165 ----- -1.624 0.898 -0.491 RESID 14 (G): 14.003 ----- ----- ----- ----- 0.292 DATA CS_STAT_INFO N RMS: 9.560 ppm Count: 6 Average Difference: 1.536 +/- 10.336 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 6 Average Difference: -0.190 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 4 Average Difference: 0.463 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 4 Average Difference: -0.556 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 6 Average Difference: -0.127 +/- 0.458 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.588 120.588 119.323 1.265 RESID 2 (F): HA 4.614 4.614 4.934 -0.320 RESID 2 (F): CA 57.948 57.948 55.805 2.143 RESID 2 (F): CB 39.786 39.786 39.337 0.448 RESID 2 (F): H 8.649 8.649 7.678 0.971 RESID 6 (A): N 108.200 108.200 124.767 -16.567 RESID 6 (A): HA 4.603 4.603 4.165 0.438 RESID 6 (A): CA 50.465 50.465 51.590 -1.125 RESID 6 (A): CB 18.232 18.232 18.154 0.078 RESID 6 (A): H 8.356 8.356 8.265 0.091 RESID 7 (P): HA 4.401 4.401 4.593 -0.192 RESID 8 (G): N 109.816 109.816 109.676 0.140 RESID 8 (G): CA 45.143 45.143 44.166 0.977 RESID 8 (G): H 8.528 8.528 7.762 0.766 RESID 9 (H): N 117.896 117.896 119.600 -1.704 RESID 9 (H): HA 4.739 4.739 4.641 0.098 RESID 9 (H): CB 29.378 29.378 30.164 -0.786 RESID 9 (H): H 8.330 8.330 8.341 -0.011 RESID 13 (V): N 119.179 119.179 119.922 -0.743 RESID 13 (V): HA 4.129 4.129 3.647 0.482 RESID 13 (V): CA 62.412 62.412 62.819 -0.407 RESID 13 (V): CB 32.685 32.685 29.446 3.239 RESID 13 (V): H 8.009 8.009 8.095 -0.086 RESID 14 (G): N 119.064 119.064 106.854 12.210 RESID 14 (G): H 8.504 8.504 8.496 0.008 N HA C CA CB H RESID 6 (A): -16.567 0.438 ----- -1.125 0.078 0.091 RESID 7 (P): ----- -0.192 ----- ----- ----- ----- RESID 8 (G): 0.140 ----- ----- 0.977 ----- 0.766 RESID 9 (H): -1.704 0.098 ----- ----- -0.786 -0.011 RESID 13 (V): -0.743 0.482 ----- -0.407 3.239 -0.086 RESID 14 (G): 12.210 ----- ----- ----- ----- 0.008 DATA CS_STAT_INFO N RMS: 8.452 ppm Count: 6 Average Difference: 0.900 +/- 9.206 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 6 Average Difference: -0.088 +/- 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: 1.321 ppm Count: 4 Average Difference: -0.397 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 1.682 ppm Count: 4 Average Difference: -0.745 +/- 1.741 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 6 Average Difference: -0.290 +/- 0.456 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.588 120.588 121.603 -1.015 RESID 2 (F): HA 4.614 4.614 4.564 0.050 RESID 2 (F): CA 57.948 57.948 57.735 0.213 RESID 2 (F): CB 39.786 39.786 40.001 -0.215 RESID 2 (F): H 8.649 8.649 8.443 0.206 RESID 6 (A): N 108.200 108.200 125.555 -17.355 RESID 6 (A): HA 4.603 4.603 4.147 0.456 RESID 6 (A): CA 50.465 50.465 51.561 -1.096 RESID 6 (A): CB 18.232 18.232 18.229 0.003 RESID 6 (A): H 8.356 8.356 8.334 0.022 RESID 7 (P): HA 4.401 4.401 4.404 -0.003 RESID 8 (G): N 109.816 109.816 111.250 -1.434 RESID 8 (G): CA 45.143 45.143 43.916 1.227 RESID 8 (G): H 8.528 8.528 7.852 0.676 RESID 9 (H): N 117.896 117.896 118.256 -0.360 RESID 9 (H): HA 4.739 4.739 4.419 0.320 RESID 9 (H): CB 29.378 29.378 30.199 -0.821 RESID 9 (H): H 8.330 8.330 8.680 -0.349 RESID 13 (V): N 119.179 119.179 119.572 -0.393 RESID 13 (V): HA 4.129 4.129 3.870 0.259 RESID 13 (V): CA 62.412 62.412 63.960 -1.548 RESID 13 (V): CB 32.685 32.685 32.050 0.635 RESID 13 (V): H 8.009 8.009 8.160 -0.151 RESID 14 (G): N 119.064 119.064 106.008 13.056 RESID 14 (G): H 8.504 8.504 8.291 0.213 N HA C CA CB H RESID 6 (A): -17.355 0.456 ----- -1.096 0.003 0.022 RESID 7 (P): ----- -0.003 ----- ----- ----- ----- RESID 8 (G): -1.434 ----- ----- 1.227 ----- 0.676 RESID 9 (H): -0.360 0.320 ----- ----- -0.821 -0.349 RESID 13 (V): -0.393 0.259 ----- -1.548 0.635 -0.151 RESID 14 (G): 13.056 ----- ----- ----- ----- 0.213 DATA CS_STAT_INFO N RMS: 8.898 ppm Count: 6 Average Difference: 1.250 +/- 9.650 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 6 Average Difference: -0.166 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 4 Average Difference: 0.301 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 0.530 ppm Count: 4 Average Difference: 0.099 +/- 0.601 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 6 Average Difference: -0.103 +/- 0.354 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.588 120.588 120.027 0.561 RESID 2 (F): HA 4.614 4.614 4.740 -0.126 RESID 2 (F): CA 57.948 57.948 57.061 0.887 RESID 2 (F): CB 39.786 39.786 40.376 -0.590 RESID 2 (F): H 8.649 8.649 8.496 0.153 RESID 6 (A): N 108.200 108.200 126.955 -18.755 RESID 6 (A): HA 4.603 4.603 4.147 0.456 RESID 6 (A): CA 50.465 50.465 51.950 -1.484 RESID 6 (A): CB 18.232 18.232 18.483 -0.251 RESID 6 (A): H 8.356 8.356 8.345 0.011 RESID 7 (P): HA 4.401 4.401 4.539 -0.138 RESID 8 (G): N 109.816 109.816 111.626 -1.810 RESID 8 (G): CA 45.143 45.143 46.036 -0.893 RESID 8 (G): H 8.528 8.528 8.775 -0.247 RESID 9 (H): N 117.896 117.896 121.644 -3.748 RESID 9 (H): HA 4.739 4.739 4.743 -0.004 RESID 9 (H): CB 29.378 29.378 30.412 -1.034 RESID 9 (H): H 8.330 8.330 8.561 -0.231 RESID 13 (V): N 119.179 119.179 120.255 -1.076 RESID 13 (V): HA 4.129 4.129 4.130 -0.001 RESID 13 (V): CA 62.412 62.412 63.300 -0.888 RESID 13 (V): CB 32.685 32.685 32.597 0.088 RESID 13 (V): H 8.009 8.009 8.398 -0.389 RESID 14 (G): N 119.064 119.064 107.367 11.697 RESID 14 (G): H 8.504 8.504 8.062 0.442 N HA C CA CB H RESID 6 (A): -18.755 0.456 ----- -1.484 -0.251 0.011 RESID 7 (P): ----- -0.138 ----- ----- ----- ----- RESID 8 (G): -1.810 ----- ----- -0.893 ----- -0.247 RESID 9 (H): -3.748 -0.004 ----- ----- -1.034 -0.231 RESID 13 (V): -1.076 -0.001 ----- -0.888 0.088 -0.389 RESID 14 (G): 11.697 ----- ----- ----- ----- 0.442 DATA CS_STAT_INFO N RMS: 9.196 ppm Count: 6 Average Difference: 2.188 +/- 9.784 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 6 Average Difference: -0.023 +/- 0.220 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: 1.070 ppm Count: 4 Average Difference: 0.595 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 0.610 ppm Count: 4 Average Difference: 0.447 +/- 0.480 ppm DATA CS_STAT_INFO HN RMS: 0.284 ppm Count: 6 Average Difference: 0.044 +/- 0.308 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.588 120.588 118.595 1.993 RESID 2 (F): HA 4.614 4.614 4.221 0.393 RESID 2 (F): CA 57.948 57.948 58.028 -0.080 RESID 2 (F): CB 39.786 39.786 38.390 1.396 RESID 2 (F): H 8.649 8.649 8.135 0.514 RESID 6 (A): N 108.200 108.200 126.408 -18.208 RESID 6 (A): HA 4.603 4.603 4.168 0.435 RESID 6 (A): CA 50.465 50.465 51.634 -1.169 RESID 6 (A): CB 18.232 18.232 17.991 0.241 RESID 6 (A): H 8.356 8.356 8.319 0.037 RESID 7 (P): HA 4.401 4.401 4.317 0.084 RESID 8 (G): N 109.816 109.816 111.102 -1.286 RESID 8 (G): CA 45.143 45.143 45.779 -0.636 RESID 8 (G): H 8.528 8.528 8.305 0.223 RESID 9 (H): N 117.896 117.896 120.854 -2.958 RESID 9 (H): HA 4.739 4.739 4.451 0.288 RESID 9 (H): CB 29.378 29.378 30.198 -0.820 RESID 9 (H): H 8.330 8.330 8.429 -0.099 RESID 13 (V): N 119.179 119.179 119.120 0.059 RESID 13 (V): HA 4.129 4.129 3.847 0.282 RESID 13 (V): CA 62.412 62.412 64.176 -1.764 RESID 13 (V): CB 32.685 32.685 32.258 0.427 RESID 13 (V): H 8.009 8.009 8.280 -0.271 RESID 14 (G): N 119.064 119.064 104.162 14.902 RESID 14 (G): H 8.504 8.504 8.135 0.369 N HA C CA CB H RESID 6 (A): -18.208 0.435 ----- -1.169 0.241 0.037 RESID 7 (P): ----- 0.084 ----- ----- ----- ----- RESID 8 (G): -1.286 ----- ----- -0.636 ----- 0.223 RESID 9 (H): -2.958 0.288 ----- ----- -0.820 -0.099 RESID 13 (V): 0.059 0.282 ----- -1.764 0.427 -0.271 RESID 14 (G): 14.902 ----- ----- ----- ----- 0.369 DATA CS_STAT_INFO N RMS: 9.730 ppm Count: 6 Average Difference: 0.916 +/- 10.611 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 6 Average Difference: -0.287 +/- 0.124 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: 1.106 ppm Count: 4 Average Difference: 0.912 +/- 0.721 ppm DATA CS_STAT_INFO CB RMS: 0.846 ppm Count: 4 Average Difference: -0.311 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.299 ppm Count: 6 Average Difference: -0.129 +/- 0.295 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.588 120.588 119.587 1.001 RESID 2 (F): HA 4.614 4.614 4.262 0.352 RESID 2 (F): CA 57.948 57.948 57.955 -0.007 RESID 2 (F): CB 39.786 39.786 38.090 1.696 RESID 2 (F): H 8.649 8.649 7.848 0.801 RESID 6 (A): N 108.200 108.200 126.480 -18.280 RESID 6 (A): HA 4.603 4.603 4.155 0.448 RESID 6 (A): CA 50.465 50.465 52.492 -2.027 RESID 6 (A): CB 18.232 18.232 17.682 0.550 RESID 6 (A): H 8.356 8.356 8.605 -0.249 RESID 7 (P): HA 4.401 4.401 4.470 -0.069 RESID 8 (G): N 109.816 109.816 105.685 4.131 RESID 8 (G): CA 45.143 45.143 45.187 -0.044 RESID 8 (G): H 8.528 8.528 8.086 0.442 RESID 9 (H): N 117.896 117.896 119.390 -1.494 RESID 9 (H): HA 4.739 4.739 4.142 0.597 RESID 9 (H): CB 29.378 29.378 29.055 0.323 RESID 9 (H): H 8.330 8.330 8.455 -0.125 RESID 13 (V): N 119.179 119.179 121.128 -1.949 RESID 13 (V): HA 4.129 4.129 3.975 0.154 RESID 13 (V): CA 62.412 62.412 62.568 -0.156 RESID 13 (V): CB 32.685 32.685 30.020 2.665 RESID 13 (V): H 8.009 8.009 7.783 0.226 RESID 14 (G): N 119.064 119.064 114.622 4.442 RESID 14 (G): H 8.504 8.504 8.416 0.088 N HA C CA CB H RESID 6 (A): -18.280 0.448 ----- -2.027 0.550 -0.249 RESID 7 (P): ----- -0.069 ----- ----- ----- ----- RESID 8 (G): 4.131 ----- ----- -0.044 ----- 0.442 RESID 9 (H): -1.494 0.597 ----- ----- 0.323 -0.125 RESID 13 (V): -1.949 0.154 ----- -0.156 2.665 0.226 RESID 14 (G): 4.442 ----- ----- ----- ----- 0.088 DATA CS_STAT_INFO N RMS: 7.937 ppm Count: 6 Average Difference: 2.025 +/- 8.407 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 6 Average Difference: -0.253 +/- 0.256 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: 1.017 ppm Count: 4 Average Difference: 0.558 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.611 ppm Count: 4 Average Difference: -1.308 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 6 Average Difference: -0.197 +/- 0.385 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.588 120.588 121.733 -1.145 RESID 2 (F): HA 4.614 4.614 4.762 -0.148 RESID 2 (F): CA 57.948 57.948 57.603 0.345 RESID 2 (F): CB 39.786 39.786 40.593 -0.807 RESID 2 (F): H 8.649 8.649 8.617 0.032 RESID 6 (A): N 108.200 108.200 125.247 -17.047 RESID 6 (A): HA 4.603 4.603 4.214 0.389 RESID 6 (A): CA 50.465 50.465 51.432 -0.967 RESID 6 (A): CB 18.232 18.232 18.404 -0.172 RESID 6 (A): H 8.356 8.356 8.203 0.153 RESID 7 (P): HA 4.401 4.401 4.418 -0.017 RESID 8 (G): N 109.816 109.816 111.415 -1.599 RESID 8 (G): CA 45.143 45.143 45.810 -0.667 RESID 8 (G): H 8.528 8.528 8.342 0.186 RESID 9 (H): N 117.896 117.896 117.289 0.607 RESID 9 (H): HA 4.739 4.739 4.713 0.025 RESID 9 (H): CB 29.378 29.378 30.863 -1.485 RESID 9 (H): H 8.330 8.330 8.194 0.136 RESID 13 (V): N 119.179 119.179 120.362 -1.183 RESID 13 (V): HA 4.129 4.129 3.716 0.413 RESID 13 (V): CA 62.412 62.412 64.249 -1.837 RESID 13 (V): CB 32.685 32.685 32.146 0.539 RESID 13 (V): H 8.009 8.009 7.869 0.140 RESID 14 (G): N 119.064 119.064 105.038 14.026 RESID 14 (G): H 8.504 8.504 8.429 0.075 N HA C CA CB H RESID 6 (A): -17.047 0.389 ----- -0.967 -0.172 0.153 RESID 7 (P): ----- -0.017 ----- ----- ----- ----- RESID 8 (G): -1.599 ----- ----- -0.667 ----- 0.186 RESID 9 (H): 0.607 0.025 ----- ----- -1.485 0.136 RESID 13 (V): -1.183 0.413 ----- -1.837 0.539 0.140 RESID 14 (G): 14.026 ----- ----- ----- ----- 0.075 DATA CS_STAT_INFO N RMS: 9.064 ppm Count: 6 Average Difference: 1.057 +/- 9.862 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 6 Average Difference: -0.097 +/- 0.243 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: 1.104 ppm Count: 4 Average Difference: 0.782 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 4 Average Difference: 0.481 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.131 ppm Count: 6 Average Difference: -0.120 +/- 0.056 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 120.588 120.588 120.410 0.178 RESID 2 (F): HA 4.614 4.614 4.785 -0.171 RESID 2 (F): CA 57.948 57.948 57.674 0.274 RESID 2 (F): CB 39.786 39.786 39.934 -0.148 RESID 2 (F): H 8.649 8.649 8.018 0.631 RESID 6 (A): N 108.200 108.200 127.050 -18.850 RESID 6 (A): HA 4.603 4.603 4.141 0.462 RESID 6 (A): CA 50.465 50.465 51.876 -1.411 RESID 6 (A): CB 18.232 18.232 17.803 0.429 RESID 6 (A): H 8.356 8.356 8.396 -0.040 RESID 7 (P): HA 4.401 4.401 4.501 -0.100 RESID 8 (G): N 109.816 109.816 110.884 -1.068 RESID 8 (G): CA 45.143 45.143 45.908 -0.765 RESID 8 (G): H 8.528 8.528 8.902 -0.374 RESID 9 (H): N 117.896 117.896 119.724 -1.828 RESID 9 (H): HA 4.739 4.739 4.806 -0.067 RESID 9 (H): CB 29.378 29.378 30.440 -1.062 RESID 9 (H): H 8.330 8.330 8.151 0.179 RESID 13 (V): N 119.179 119.179 119.021 0.158 RESID 13 (V): HA 4.129 4.129 4.249 -0.120 RESID 13 (V): CA 62.412 62.412 62.458 -0.046 RESID 13 (V): CB 32.685 32.685 32.181 0.504 RESID 13 (V): H 8.009 8.009 8.552 -0.543 RESID 14 (G): N 119.064 119.064 107.356 11.708 RESID 14 (G): H 8.504 8.504 8.288 0.216 N HA C CA CB H RESID 6 (A): -18.850 0.462 ----- -1.411 0.429 -0.040 RESID 7 (P): ----- -0.100 ----- ----- ----- ----- RESID 8 (G): -1.068 ----- ----- -0.765 ----- -0.374 RESID 9 (H): -1.828 -0.067 ----- ----- -1.062 0.179 RESID 13 (V): 0.158 -0.120 ----- -0.046 0.504 -0.543 RESID 14 (G): 11.708 ----- ----- ----- ----- 0.216 DATA CS_STAT_INFO N RMS: 9.101 ppm Count: 6 Average Difference: 1.617 +/- 9.811 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 6 Average Difference: 0.004 +/- 0.234 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: 0.814 ppm Count: 4 Average Difference: 0.487 +/- 0.754 ppm DATA CS_STAT_INFO CB RMS: 0.630 ppm Count: 4 Average Difference: 0.069 +/- 0.723 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 6 Average Difference: -0.011 +/- 0.427 ppm