For BMRB entry 18110: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 118.905 5.819 RESID 2 (W): HA 4.552 4.552 4.901 -0.349 RESID 2 (W): CA 54.432 54.432 55.938 -1.506 RESID 2 (W): CB 26.515 26.515 29.900 -3.385 RESID 2 (W): H 8.683 8.683 7.010 1.673 RESID 3 (Q): N 123.310 123.310 118.082 5.228 RESID 3 (Q): HA 4.065 4.065 3.909 0.156 RESID 3 (Q): CA 52.373 52.373 57.416 -5.043 RESID 3 (Q): CB 26.893 26.893 27.654 -0.760 RESID 3 (Q): H 8.118 8.118 8.840 -0.722 RESID 4 (R): N 122.402 122.402 117.793 4.609 RESID 4 (R): HA 3.910 3.910 4.172 -0.262 RESID 4 (R): CA 53.443 53.443 58.768 -5.325 RESID 4 (R): CB 27.499 27.499 30.613 -3.114 RESID 4 (R): H 8.098 8.098 7.855 0.243 RESID 5 (R): N 122.488 122.488 119.070 3.418 RESID 5 (R): HA 4.111 4.111 4.308 -0.197 RESID 5 (R): CA 53.346 53.346 57.298 -3.952 RESID 5 (R): CB 27.801 27.801 30.309 -2.508 RESID 5 (R): H 8.364 8.364 7.999 0.365 RESID 6 (Q): N 121.989 121.989 118.925 3.064 RESID 6 (Q): HA 4.154 4.154 4.056 0.098 RESID 6 (Q): CA 53.021 53.021 58.770 -5.748 RESID 6 (Q): CB 26.591 26.591 28.551 -1.960 RESID 6 (Q): H 8.376 8.376 8.325 0.051 RESID 7 (R): N 123.118 123.118 117.145 5.973 RESID 7 (R): HA 4.186 4.186 4.231 -0.045 RESID 7 (R): CA 53.021 53.021 58.001 -4.980 RESID 7 (R): CB 27.726 27.726 30.313 -2.587 RESID 7 (R): H 8.431 8.431 7.922 0.509 RESID 8 (R): N 122.922 122.922 117.420 5.502 RESID 8 (R): HA 4.171 4.171 4.393 -0.222 RESID 8 (R): CA 53.378 53.378 56.831 -3.453 RESID 8 (R): CB 27.726 27.726 31.497 -3.771 RESID 8 (R): H 8.492 8.492 7.915 0.577 RESID 9 (G): N 110.866 110.866 105.165 5.701 RESID 9 (G): CA 42.612 42.612 44.978 -2.366 RESID 9 (G): H 8.539 8.539 8.351 0.188 RESID 10 (E): N 120.279 120.279 119.427 0.852 RESID 10 (E): HA 4.156 4.156 4.570 -0.414 RESID 10 (E): CA 53.540 53.540 55.903 -2.363 RESID 10 (E): CB 27.196 27.196 31.352 -4.157 RESID 10 (E): H 8.195 8.195 7.937 0.258 RESID 11 (E): N 120.899 120.899 117.772 3.127 RESID 11 (E): HA 4.099 4.099 3.969 0.130 RESID 11 (E): CA 53.832 53.832 59.138 -5.306 RESID 11 (E): CB 26.742 26.742 29.317 -2.575 RESID 11 (E): H 8.245 8.245 7.994 0.251 RESID 12 (R): N 122.019 122.019 119.000 3.019 RESID 12 (R): HA 4.186 4.186 4.648 -0.462 RESID 12 (R): CA 52.989 52.989 54.044 -1.055 RESID 12 (R): CB 27.272 27.272 32.727 -5.455 RESID 12 (R): H 8.250 8.250 8.222 0.028 RESID 13 (K): N 122.805 122.805 121.574 1.231 RESID 13 (K): HA 4.163 4.163 4.189 -0.026 RESID 13 (K): CA 53.021 53.021 56.890 -3.869 RESID 13 (K): CB 29.995 29.995 32.210 -2.215 RESID 13 (K): H 8.240 8.240 8.577 -0.337 RESID 14 (A): N 126.590 126.590 128.842 -2.252 RESID 14 (A): HA 4.413 4.413 4.878 -0.465 RESID 14 (A): CA 47.671 47.671 50.655 -2.984 RESID 14 (A): CB 15.016 15.016 19.101 -4.085 RESID 14 (A): H 8.250 8.250 8.374 -0.124 N HA C CA CB H RESID 3 (Q): 5.228 0.156 ----- -5.043 -0.760 -0.722 RESID 4 (R): 4.609 -0.262 ----- -5.325 -3.114 0.243 RESID 5 (R): 3.418 -0.197 ----- -3.952 -2.508 0.365 RESID 6 (Q): 3.064 0.098 ----- -5.748 -1.960 0.051 RESID 7 (R): 5.973 -0.045 ----- -4.980 -2.587 0.509 RESID 8 (R): 5.502 -0.222 ----- -3.453 -3.771 0.577 RESID 9 (G): 5.701 ----- ----- -2.366 ----- 0.188 RESID 10 (E): 0.852 -0.414 ----- -2.363 -4.157 0.258 RESID 11 (E): 3.127 0.130 ----- -5.306 -2.575 0.251 RESID 12 (R): 3.019 -0.462 ----- -1.055 -5.455 0.028 RESID 13 (K): 1.231 -0.026 ----- -3.869 -2.215 -0.337 RESID 14 (A): -2.252 -0.465 ----- -2.984 -4.085 -0.124 DATA CS_STAT_INFO N RMS: 4.189 ppm Count: 13 Average Difference: -3.484 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 12 Average Difference: 0.171 +/- 0.230 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: 3.978 ppm Count: 13 Average Difference: 3.689 +/- 1.552 ppm DATA CS_STAT_INFO CB RMS: 3.267 ppm Count: 12 Average Difference: 3.048 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 13 Average Difference: -0.228 +/- 0.557 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 121.552 3.172 RESID 2 (W): HA 4.552 4.552 5.024 -0.472 RESID 2 (W): CA 54.432 54.432 54.860 -0.428 RESID 2 (W): CB 26.515 26.515 30.216 -3.701 RESID 2 (W): H 8.683 8.683 7.586 1.097 RESID 3 (Q): N 123.310 123.310 117.370 5.940 RESID 3 (Q): HA 4.065 4.065 3.933 0.132 RESID 3 (Q): CA 52.373 52.373 57.375 -5.002 RESID 3 (Q): CB 26.893 26.893 27.720 -0.827 RESID 3 (Q): H 8.118 8.118 8.767 -0.649 RESID 4 (R): N 122.402 122.402 116.924 5.478 RESID 4 (R): HA 3.910 3.910 4.225 -0.315 RESID 4 (R): CA 53.443 53.443 58.472 -5.029 RESID 4 (R): CB 27.499 27.499 30.602 -3.103 RESID 4 (R): H 8.098 8.098 7.852 0.246 RESID 5 (R): N 122.488 122.488 119.172 3.316 RESID 5 (R): HA 4.111 4.111 4.403 -0.292 RESID 5 (R): CA 53.346 53.346 57.292 -3.946 RESID 5 (R): CB 27.801 27.801 30.421 -2.620 RESID 5 (R): H 8.364 8.364 8.003 0.361 RESID 6 (Q): N 121.989 121.989 118.968 3.021 RESID 6 (Q): HA 4.154 4.154 4.065 0.089 RESID 6 (Q): CA 53.021 53.021 58.437 -5.415 RESID 6 (Q): CB 26.591 26.591 27.791 -1.200 RESID 6 (Q): H 8.376 8.376 8.448 -0.072 RESID 7 (R): N 123.118 123.118 118.292 4.826 RESID 7 (R): HA 4.186 4.186 4.228 -0.042 RESID 7 (R): CA 53.021 53.021 57.921 -4.900 RESID 7 (R): CB 27.726 27.726 30.306 -2.580 RESID 7 (R): H 8.431 8.431 7.973 0.458 RESID 8 (R): N 122.922 122.922 117.387 5.535 RESID 8 (R): HA 4.171 4.171 4.388 -0.217 RESID 8 (R): CA 53.378 53.378 56.883 -3.505 RESID 8 (R): CB 27.726 27.726 31.557 -3.831 RESID 8 (R): H 8.492 8.492 7.917 0.575 RESID 9 (G): N 110.866 110.866 105.188 5.678 RESID 9 (G): CA 42.612 42.612 44.975 -2.363 RESID 9 (G): H 8.539 8.539 8.365 0.174 RESID 10 (E): N 120.279 120.279 119.299 0.980 RESID 10 (E): HA 4.156 4.156 4.548 -0.392 RESID 10 (E): CA 53.540 53.540 55.896 -2.356 RESID 10 (E): CB 27.196 27.196 31.370 -4.174 RESID 10 (E): H 8.195 8.195 7.943 0.252 RESID 11 (E): N 120.899 120.899 117.797 3.102 RESID 11 (E): HA 4.099 4.099 3.987 0.112 RESID 11 (E): CA 53.832 53.832 58.987 -5.155 RESID 11 (E): CB 26.742 26.742 29.308 -2.566 RESID 11 (E): H 8.245 8.245 7.989 0.256 RESID 12 (R): N 122.019 122.019 118.745 3.274 RESID 12 (R): HA 4.186 4.186 4.652 -0.466 RESID 12 (R): CA 52.989 52.989 54.250 -1.261 RESID 12 (R): CB 27.272 27.272 33.270 -5.998 RESID 12 (R): H 8.250 8.250 8.272 -0.022 RESID 13 (K): N 122.805 122.805 120.596 2.209 RESID 13 (K): HA 4.163 4.163 4.223 -0.060 RESID 13 (K): CA 53.021 53.021 57.170 -4.149 RESID 13 (K): CB 29.995 29.995 32.229 -2.234 RESID 13 (K): H 8.240 8.240 8.545 -0.305 RESID 14 (A): N 126.590 126.590 127.418 -0.828 RESID 14 (A): HA 4.413 4.413 4.811 -0.398 RESID 14 (A): CA 47.671 47.671 50.400 -2.729 RESID 14 (A): CB 15.016 15.016 19.366 -4.349 RESID 14 (A): H 8.250 8.250 8.394 -0.144 N HA C CA CB H RESID 3 (Q): 5.940 0.132 ----- -5.002 -0.827 -0.649 RESID 4 (R): 5.478 -0.315 ----- -5.029 -3.103 0.246 RESID 5 (R): 3.316 -0.292 ----- -3.946 -2.620 0.361 RESID 6 (Q): 3.021 0.089 ----- -5.415 -1.200 -0.072 RESID 7 (R): 4.826 -0.042 ----- -4.900 -2.580 0.458 RESID 8 (R): 5.535 -0.217 ----- -3.505 -3.831 0.575 RESID 9 (G): 5.678 ----- ----- -2.363 ----- 0.174 RESID 10 (E): 0.980 -0.392 ----- -2.356 -4.174 0.252 RESID 11 (E): 3.102 0.112 ----- -5.155 -2.566 0.256 RESID 12 (R): 3.274 -0.466 ----- -1.261 -5.998 -0.022 RESID 13 (K): 2.209 -0.060 ----- -4.149 -2.234 -0.305 RESID 14 (A): -0.828 -0.398 ----- -2.729 -4.349 -0.144 DATA CS_STAT_INFO N RMS: 4.005 ppm Count: 13 Average Difference: -3.516 +/- 1.997 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 12 Average Difference: 0.193 +/- 0.229 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: 3.879 ppm Count: 13 Average Difference: 3.557 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 3.386 ppm Count: 12 Average Difference: 3.099 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 13 Average Difference: -0.171 +/- 0.433 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 122.123 2.601 RESID 2 (W): HA 4.552 4.552 4.755 -0.203 RESID 2 (W): CA 54.432 54.432 57.716 -3.284 RESID 2 (W): CB 26.515 26.515 29.928 -3.413 RESID 2 (W): H 8.683 8.683 8.127 0.556 RESID 3 (Q): N 123.310 123.310 115.578 7.732 RESID 3 (Q): HA 4.065 4.065 3.863 0.202 RESID 3 (Q): CA 52.373 52.373 57.470 -5.097 RESID 3 (Q): CB 26.893 26.893 27.049 -0.156 RESID 3 (Q): H 8.118 8.118 8.718 -0.600 RESID 4 (R): N 122.402 122.402 117.131 5.271 RESID 4 (R): HA 3.910 3.910 4.185 -0.275 RESID 4 (R): CA 53.443 53.443 58.254 -4.811 RESID 4 (R): CB 27.499 27.499 30.503 -3.004 RESID 4 (R): H 8.098 8.098 7.729 0.369 RESID 5 (R): N 122.488 122.488 117.765 4.723 RESID 5 (R): HA 4.111 4.111 4.426 -0.315 RESID 5 (R): CA 53.346 53.346 56.492 -3.146 RESID 5 (R): CB 27.801 27.801 30.722 -2.921 RESID 5 (R): H 8.364 8.364 7.823 0.541 RESID 6 (Q): N 121.989 121.989 119.295 2.694 RESID 6 (Q): HA 4.154 4.154 4.062 0.092 RESID 6 (Q): CA 53.021 53.021 59.301 -6.280 RESID 6 (Q): CB 26.591 26.591 28.510 -1.919 RESID 6 (Q): H 8.376 8.376 7.829 0.547 RESID 7 (R): N 123.118 123.118 116.885 6.233 RESID 7 (R): HA 4.186 4.186 4.142 0.044 RESID 7 (R): CA 53.021 53.021 58.188 -5.167 RESID 7 (R): CB 27.726 27.726 30.104 -2.378 RESID 7 (R): H 8.431 8.431 8.285 0.146 RESID 8 (R): N 122.922 122.922 116.997 5.925 RESID 8 (R): HA 4.171 4.171 4.369 -0.198 RESID 8 (R): CA 53.378 53.378 56.775 -3.397 RESID 8 (R): CB 27.726 27.726 31.491 -3.765 RESID 8 (R): H 8.492 8.492 7.847 0.645 RESID 9 (G): N 110.866 110.866 105.381 5.485 RESID 9 (G): CA 42.612 42.612 44.954 -2.342 RESID 9 (G): H 8.539 8.539 8.164 0.375 RESID 10 (E): N 120.279 120.279 119.056 1.223 RESID 10 (E): HA 4.156 4.156 4.515 -0.359 RESID 10 (E): CA 53.540 53.540 55.737 -2.197 RESID 10 (E): CB 27.196 27.196 31.217 -4.021 RESID 10 (E): H 8.195 8.195 7.970 0.225 RESID 11 (E): N 120.899 120.899 118.321 2.578 RESID 11 (E): HA 4.099 4.099 3.903 0.196 RESID 11 (E): CA 53.832 53.832 59.293 -5.461 RESID 11 (E): CB 26.742 26.742 29.224 -2.482 RESID 11 (E): H 8.245 8.245 7.939 0.306 RESID 12 (R): N 122.019 122.019 117.717 4.302 RESID 12 (R): HA 4.186 4.186 4.415 -0.229 RESID 12 (R): CA 52.989 52.989 54.645 -1.656 RESID 12 (R): CB 27.272 27.272 33.299 -6.027 RESID 12 (R): H 8.250 8.250 8.041 0.209 RESID 13 (K): N 122.805 122.805 122.141 0.664 RESID 13 (K): HA 4.163 4.163 4.107 0.056 RESID 13 (K): CA 53.021 53.021 57.040 -4.019 RESID 13 (K): CB 29.995 29.995 32.262 -2.267 RESID 13 (K): H 8.240 8.240 8.612 -0.372 RESID 14 (A): N 126.590 126.590 129.013 -2.423 RESID 14 (A): HA 4.413 4.413 4.780 -0.367 RESID 14 (A): CA 47.671 47.671 49.944 -2.273 RESID 14 (A): CB 15.016 15.016 20.108 -5.092 RESID 14 (A): H 8.250 8.250 8.074 0.176 N HA C CA CB H RESID 3 (Q): 7.732 0.202 ----- -5.097 -0.156 -0.600 RESID 4 (R): 5.271 -0.275 ----- -4.811 -3.004 0.369 RESID 5 (R): 4.723 -0.315 ----- -3.146 -2.921 0.541 RESID 6 (Q): 2.694 0.092 ----- -6.280 -1.919 0.547 RESID 7 (R): 6.233 0.044 ----- -5.167 -2.378 0.146 RESID 8 (R): 5.925 -0.198 ----- -3.397 -3.765 0.645 RESID 9 (G): 5.485 ----- ----- -2.342 ----- 0.375 RESID 10 (E): 1.223 -0.359 ----- -2.197 -4.021 0.225 RESID 11 (E): 2.578 0.196 ----- -5.461 -2.482 0.306 RESID 12 (R): 4.302 -0.229 ----- -1.656 -6.027 0.209 RESID 13 (K): 0.664 0.056 ----- -4.019 -2.267 -0.372 RESID 14 (A): -2.423 -0.367 ----- -2.273 -5.092 0.176 DATA CS_STAT_INFO N RMS: 4.480 ppm Count: 13 Average Difference: -3.616 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 12 Average Difference: 0.113 +/- 0.215 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: 4.035 ppm Count: 13 Average Difference: 3.779 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 3.446 ppm Count: 12 Average Difference: 3.120 +/- 1.526 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 13 Average Difference: -0.240 +/- 0.363 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 123.506 1.218 RESID 2 (W): HA 4.552 4.552 4.906 -0.354 RESID 2 (W): CA 54.432 54.432 56.941 -2.509 RESID 2 (W): CB 26.515 26.515 29.434 -2.919 RESID 2 (W): H 8.683 8.683 7.701 0.982 RESID 3 (Q): N 123.310 123.310 118.406 4.904 RESID 3 (Q): HA 4.065 4.065 3.938 0.127 RESID 3 (Q): CA 52.373 52.373 57.659 -5.286 RESID 3 (Q): CB 26.893 26.893 27.861 -0.969 RESID 3 (Q): H 8.118 8.118 8.589 -0.471 RESID 4 (R): N 122.402 122.402 117.356 5.046 RESID 4 (R): HA 3.910 3.910 4.210 -0.300 RESID 4 (R): CA 53.443 53.443 58.282 -4.838 RESID 4 (R): CB 27.499 27.499 30.455 -2.956 RESID 4 (R): H 8.098 8.098 7.791 0.307 RESID 5 (R): N 122.488 122.488 117.657 4.831 RESID 5 (R): HA 4.111 4.111 4.566 -0.455 RESID 5 (R): CA 53.346 53.346 54.979 -1.633 RESID 5 (R): CB 27.801 27.801 29.863 -2.062 RESID 5 (R): H 8.364 8.364 7.816 0.548 RESID 6 (Q): N 121.989 121.989 119.546 2.443 RESID 6 (Q): HA 4.154 4.154 4.101 0.053 RESID 6 (Q): CA 53.021 53.021 59.366 -6.345 RESID 6 (Q): CB 26.591 26.591 28.445 -1.853 RESID 6 (Q): H 8.376 8.376 7.924 0.452 RESID 7 (R): N 123.118 123.118 116.995 6.123 RESID 7 (R): HA 4.186 4.186 4.158 0.028 RESID 7 (R): CA 53.021 53.021 58.234 -5.213 RESID 7 (R): CB 27.726 27.726 30.135 -2.409 RESID 7 (R): H 8.431 8.431 8.293 0.138 RESID 8 (R): N 122.922 122.922 116.927 5.995 RESID 8 (R): HA 4.171 4.171 4.387 -0.216 RESID 8 (R): CA 53.378 53.378 56.708 -3.330 RESID 8 (R): CB 27.726 27.726 31.490 -3.764 RESID 8 (R): H 8.492 8.492 7.874 0.618 RESID 9 (G): N 110.866 110.866 105.533 5.333 RESID 9 (G): CA 42.612 42.612 44.994 -2.382 RESID 9 (G): H 8.539 8.539 8.251 0.288 RESID 10 (E): N 120.279 120.279 119.109 1.170 RESID 10 (E): HA 4.156 4.156 4.565 -0.409 RESID 10 (E): CA 53.540 53.540 56.133 -2.593 RESID 10 (E): CB 27.196 27.196 31.352 -4.156 RESID 10 (E): H 8.195 8.195 7.985 0.210 RESID 11 (E): N 120.899 120.899 118.284 2.615 RESID 11 (E): HA 4.099 4.099 3.977 0.122 RESID 11 (E): CA 53.832 53.832 59.332 -5.500 RESID 11 (E): CB 26.742 26.742 29.158 -2.416 RESID 11 (E): H 8.245 8.245 7.960 0.285 RESID 12 (R): N 122.019 122.019 119.211 2.808 RESID 12 (R): HA 4.186 4.186 4.882 -0.696 RESID 12 (R): CA 52.989 52.989 54.425 -1.435 RESID 12 (R): CB 27.272 27.272 33.238 -5.966 RESID 12 (R): H 8.250 8.250 8.177 0.073 RESID 13 (K): N 122.805 122.805 121.266 1.539 RESID 13 (K): HA 4.163 4.163 4.127 0.036 RESID 13 (K): CA 53.021 53.021 57.514 -4.494 RESID 13 (K): CB 29.995 29.995 32.431 -2.436 RESID 13 (K): H 8.240 8.240 8.394 -0.154 RESID 14 (A): N 126.590 126.590 128.573 -1.983 RESID 14 (A): HA 4.413 4.413 4.853 -0.440 RESID 14 (A): CA 47.671 47.671 50.365 -2.694 RESID 14 (A): CB 15.016 15.016 19.280 -4.264 RESID 14 (A): H 8.250 8.250 8.287 -0.037 N HA C CA CB H RESID 3 (Q): 4.904 0.127 ----- -5.286 -0.969 -0.471 RESID 4 (R): 5.046 -0.300 ----- -4.838 -2.956 0.307 RESID 5 (R): 4.831 -0.455 ----- -1.633 -2.062 0.548 RESID 6 (Q): 2.443 0.053 ----- -6.345 -1.853 0.452 RESID 7 (R): 6.123 0.028 ----- -5.213 -2.409 0.138 RESID 8 (R): 5.995 -0.216 ----- -3.330 -3.764 0.618 RESID 9 (G): 5.333 ----- ----- -2.382 ----- 0.288 RESID 10 (E): 1.170 -0.409 ----- -2.593 -4.156 0.210 RESID 11 (E): 2.615 0.122 ----- -5.500 -2.416 0.285 RESID 12 (R): 2.808 -0.696 ----- -1.435 -5.966 0.073 RESID 13 (K): 1.539 0.036 ----- -4.494 -2.436 -0.154 RESID 14 (A): -1.983 -0.440 ----- -2.694 -4.264 -0.037 DATA CS_STAT_INFO N RMS: 3.967 ppm Count: 13 Average Difference: -3.234 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 12 Average Difference: 0.209 +/- 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: 4.029 ppm Count: 13 Average Difference: 3.712 +/- 1.630 ppm DATA CS_STAT_INFO CB RMS: 3.275 ppm Count: 12 Average Difference: 3.014 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 13 Average Difference: -0.249 +/- 0.367 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 119.639 5.085 RESID 2 (W): HA 4.552 4.552 4.970 -0.418 RESID 2 (W): CA 54.432 54.432 56.481 -2.050 RESID 2 (W): CB 26.515 26.515 29.735 -3.220 RESID 2 (W): H 8.683 8.683 7.987 0.696 RESID 3 (Q): N 123.310 123.310 119.034 4.276 RESID 3 (Q): HA 4.065 4.065 3.797 0.268 RESID 3 (Q): CA 52.373 52.373 57.172 -4.798 RESID 3 (Q): CB 26.893 26.893 27.690 -0.797 RESID 3 (Q): H 8.118 8.118 8.535 -0.417 RESID 4 (R): N 122.402 122.402 116.900 5.502 RESID 4 (R): HA 3.910 3.910 4.080 -0.170 RESID 4 (R): CA 53.443 53.443 58.103 -4.660 RESID 4 (R): CB 27.499 27.499 30.511 -3.012 RESID 4 (R): H 8.098 8.098 7.852 0.246 RESID 5 (R): N 122.488 122.488 117.701 4.787 RESID 5 (R): HA 4.111 4.111 4.429 -0.318 RESID 5 (R): CA 53.346 53.346 56.365 -3.019 RESID 5 (R): CB 27.801 27.801 30.630 -2.829 RESID 5 (R): H 8.364 8.364 7.882 0.482 RESID 6 (Q): N 121.989 121.989 119.583 2.406 RESID 6 (Q): HA 4.154 4.154 4.284 -0.130 RESID 6 (Q): CA 53.021 53.021 59.093 -6.072 RESID 6 (Q): CB 26.591 26.591 28.436 -1.845 RESID 6 (Q): H 8.376 8.376 7.790 0.586 RESID 7 (R): N 123.118 123.118 116.842 6.276 RESID 7 (R): HA 4.186 4.186 4.123 0.063 RESID 7 (R): CA 53.021 53.021 58.162 -5.141 RESID 7 (R): CB 27.726 27.726 30.089 -2.363 RESID 7 (R): H 8.431 8.431 8.219 0.212 RESID 8 (R): N 122.922 122.922 117.108 5.814 RESID 8 (R): HA 4.171 4.171 4.368 -0.197 RESID 8 (R): CA 53.378 53.378 56.785 -3.407 RESID 8 (R): CB 27.726 27.726 31.459 -3.732 RESID 8 (R): H 8.492 8.492 7.882 0.610 RESID 9 (G): N 110.866 110.866 105.308 5.558 RESID 9 (G): CA 42.612 42.612 44.944 -2.332 RESID 9 (G): H 8.539 8.539 8.163 0.376 RESID 10 (E): N 120.279 120.279 119.393 0.886 RESID 10 (E): HA 4.156 4.156 4.609 -0.453 RESID 10 (E): CA 53.540 53.540 55.663 -2.123 RESID 10 (E): CB 27.196 27.196 30.866 -3.670 RESID 10 (E): H 8.195 8.195 7.948 0.247 RESID 11 (E): N 120.899 120.899 116.388 4.511 RESID 11 (E): HA 4.099 4.099 3.926 0.173 RESID 11 (E): CA 53.832 53.832 59.330 -5.498 RESID 11 (E): CB 26.742 26.742 28.061 -1.319 RESID 11 (E): H 8.245 8.245 8.049 0.196 RESID 12 (R): N 122.019 122.019 119.899 2.120 RESID 12 (R): HA 4.186 4.186 4.624 -0.438 RESID 12 (R): CA 52.989 52.989 54.438 -1.449 RESID 12 (R): CB 27.272 27.272 32.659 -5.387 RESID 12 (R): H 8.250 8.250 8.308 -0.058 RESID 13 (K): N 122.805 122.805 121.985 0.820 RESID 13 (K): HA 4.163 4.163 4.179 -0.016 RESID 13 (K): CA 53.021 53.021 57.268 -4.247 RESID 13 (K): CB 29.995 29.995 32.289 -2.295 RESID 13 (K): H 8.240 8.240 8.452 -0.212 RESID 14 (A): N 126.590 126.590 129.841 -3.251 RESID 14 (A): HA 4.413 4.413 4.855 -0.442 RESID 14 (A): CA 47.671 47.671 49.876 -2.205 RESID 14 (A): CB 15.016 15.016 19.936 -4.920 RESID 14 (A): H 8.250 8.250 8.228 0.022 N HA C CA CB H RESID 3 (Q): 4.276 0.268 ----- -4.798 -0.797 -0.417 RESID 4 (R): 5.502 -0.170 ----- -4.660 -3.012 0.246 RESID 5 (R): 4.787 -0.318 ----- -3.019 -2.829 0.482 RESID 6 (Q): 2.406 -0.130 ----- -6.072 -1.845 0.586 RESID 7 (R): 6.276 0.063 ----- -5.141 -2.363 0.212 RESID 8 (R): 5.814 -0.197 ----- -3.407 -3.732 0.610 RESID 9 (G): 5.558 ----- ----- -2.332 ----- 0.376 RESID 10 (E): 0.886 -0.453 ----- -2.123 -3.670 0.247 RESID 11 (E): 4.511 0.173 ----- -5.498 -1.319 0.196 RESID 12 (R): 2.120 -0.438 ----- -1.449 -5.387 -0.058 RESID 13 (K): 0.820 -0.016 ----- -4.247 -2.295 -0.212 RESID 14 (A): -3.251 -0.442 ----- -2.205 -4.920 0.022 DATA CS_STAT_INFO N RMS: 4.333 ppm Count: 13 Average Difference: -3.445 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 12 Average Difference: 0.173 +/- 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: 3.904 ppm Count: 13 Average Difference: 3.615 +/- 1.533 ppm DATA CS_STAT_INFO CB RMS: 3.224 ppm Count: 12 Average Difference: 2.949 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 13 Average Difference: -0.230 +/- 0.331 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 122.158 2.566 RESID 2 (W): HA 4.552 4.552 4.967 -0.415 RESID 2 (W): CA 54.432 54.432 56.058 -1.626 RESID 2 (W): CB 26.515 26.515 30.761 -4.246 RESID 2 (W): H 8.683 8.683 7.827 0.856 RESID 3 (Q): N 123.310 123.310 117.726 5.584 RESID 3 (Q): HA 4.065 4.065 3.892 0.173 RESID 3 (Q): CA 52.373 52.373 57.197 -4.824 RESID 3 (Q): CB 26.893 26.893 27.567 -0.674 RESID 3 (Q): H 8.118 8.118 8.784 -0.666 RESID 4 (R): N 122.402 122.402 117.096 5.306 RESID 4 (R): HA 3.910 3.910 4.142 -0.232 RESID 4 (R): CA 53.443 53.443 58.014 -4.571 RESID 4 (R): CB 27.499 27.499 30.508 -3.009 RESID 4 (R): H 8.098 8.098 7.784 0.314 RESID 5 (R): N 122.488 122.488 116.730 5.758 RESID 5 (R): HA 4.111 4.111 4.495 -0.384 RESID 5 (R): CA 53.346 53.346 54.908 -1.562 RESID 5 (R): CB 27.801 27.801 29.757 -1.956 RESID 5 (R): H 8.364 8.364 7.839 0.525 RESID 6 (Q): N 121.989 121.989 119.938 2.051 RESID 6 (Q): HA 4.154 4.154 4.103 0.051 RESID 6 (Q): CA 53.021 53.021 59.157 -6.136 RESID 6 (Q): CB 26.591 26.591 28.383 -1.792 RESID 6 (Q): H 8.376 8.376 8.061 0.315 RESID 7 (R): N 123.118 123.118 116.958 6.160 RESID 7 (R): HA 4.186 4.186 4.145 0.041 RESID 7 (R): CA 53.021 53.021 58.287 -5.266 RESID 7 (R): CB 27.726 27.726 30.152 -2.426 RESID 7 (R): H 8.431 8.431 8.269 0.162 RESID 8 (R): N 122.922 122.922 116.983 5.939 RESID 8 (R): HA 4.171 4.171 4.384 -0.213 RESID 8 (R): CA 53.378 53.378 56.777 -3.399 RESID 8 (R): CB 27.726 27.726 31.511 -3.785 RESID 8 (R): H 8.492 8.492 7.886 0.606 RESID 9 (G): N 110.866 110.866 105.415 5.451 RESID 9 (G): CA 42.612 42.612 45.044 -2.432 RESID 9 (G): H 8.539 8.539 8.311 0.228 RESID 10 (E): N 120.279 120.279 119.002 1.277 RESID 10 (E): HA 4.156 4.156 4.549 -0.393 RESID 10 (E): CA 53.540 53.540 55.754 -2.214 RESID 10 (E): CB 27.196 27.196 30.912 -3.716 RESID 10 (E): H 8.195 8.195 8.045 0.150 RESID 11 (E): N 120.899 120.899 117.316 3.583 RESID 11 (E): HA 4.099 4.099 3.975 0.124 RESID 11 (E): CA 53.832 53.832 59.474 -5.642 RESID 11 (E): CB 26.742 26.742 29.332 -2.590 RESID 11 (E): H 8.245 8.245 8.070 0.175 RESID 12 (R): N 122.019 122.019 118.079 3.940 RESID 12 (R): HA 4.186 4.186 4.669 -0.483 RESID 12 (R): CA 52.989 52.989 54.227 -1.238 RESID 12 (R): CB 27.272 27.272 32.839 -5.567 RESID 12 (R): H 8.250 8.250 8.235 0.015 RESID 13 (K): N 122.805 122.805 123.333 -0.528 RESID 13 (K): HA 4.163 4.163 4.259 -0.096 RESID 13 (K): CA 53.021 53.021 56.710 -3.689 RESID 13 (K): CB 29.995 29.995 31.989 -1.994 RESID 13 (K): H 8.240 8.240 8.611 -0.371 RESID 14 (A): N 126.590 126.590 129.497 -2.907 RESID 14 (A): HA 4.413 4.413 4.809 -0.396 RESID 14 (A): CA 47.671 47.671 50.881 -3.210 RESID 14 (A): CB 15.016 15.016 19.115 -4.099 RESID 14 (A): H 8.250 8.250 8.493 -0.243 N HA C CA CB H RESID 3 (Q): 5.584 0.173 ----- -4.824 -0.674 -0.666 RESID 4 (R): 5.306 -0.232 ----- -4.571 -3.009 0.314 RESID 5 (R): 5.758 -0.384 ----- -1.562 -1.956 0.525 RESID 6 (Q): 2.051 0.051 ----- -6.136 -1.792 0.315 RESID 7 (R): 6.160 0.041 ----- -5.266 -2.426 0.162 RESID 8 (R): 5.939 -0.213 ----- -3.399 -3.785 0.606 RESID 9 (G): 5.451 ----- ----- -2.432 ----- 0.228 RESID 10 (E): 1.277 -0.393 ----- -2.214 -3.716 0.150 RESID 11 (E): 3.583 0.124 ----- -5.642 -2.590 0.175 RESID 12 (R): 3.940 -0.483 ----- -1.238 -5.567 0.015 RESID 13 (K): -0.528 -0.096 ----- -3.689 -1.994 -0.371 RESID 14 (A): -2.907 -0.396 ----- -3.210 -4.099 -0.243 DATA CS_STAT_INFO N RMS: 4.341 ppm Count: 13 Average Difference: -3.398 +/- 2.811 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 12 Average Difference: 0.185 +/- 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: 3.866 ppm Count: 13 Average Difference: 3.524 +/- 1.655 ppm DATA CS_STAT_INFO CB RMS: 3.254 ppm Count: 12 Average Difference: 2.988 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 13 Average Difference: -0.159 +/- 0.410 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 119.856 4.868 RESID 2 (W): HA 4.552 4.552 5.062 -0.510 RESID 2 (W): CA 54.432 54.432 56.606 -2.174 RESID 2 (W): CB 26.515 26.515 29.973 -3.458 RESID 2 (W): H 8.683 8.683 7.243 1.440 RESID 3 (Q): N 123.310 123.310 118.550 4.760 RESID 3 (Q): HA 4.065 4.065 3.913 0.152 RESID 3 (Q): CA 52.373 52.373 57.265 -4.892 RESID 3 (Q): CB 26.893 26.893 27.312 -0.419 RESID 3 (Q): H 8.118 8.118 8.767 -0.649 RESID 4 (R): N 122.402 122.402 118.038 4.364 RESID 4 (R): HA 3.910 3.910 4.104 -0.194 RESID 4 (R): CA 53.443 53.443 58.355 -4.912 RESID 4 (R): CB 27.499 27.499 30.466 -2.967 RESID 4 (R): H 8.098 8.098 7.755 0.343 RESID 5 (R): N 122.488 122.488 119.401 3.087 RESID 5 (R): HA 4.111 4.111 4.341 -0.230 RESID 5 (R): CA 53.346 53.346 57.132 -3.786 RESID 5 (R): CB 27.801 27.801 30.188 -2.387 RESID 5 (R): H 8.364 8.364 7.944 0.420 RESID 6 (Q): N 121.989 121.989 118.937 3.052 RESID 6 (Q): HA 4.154 4.154 4.040 0.114 RESID 6 (Q): CA 53.021 53.021 58.744 -5.723 RESID 6 (Q): CB 26.591 26.591 28.544 -1.953 RESID 6 (Q): H 8.376 8.376 8.338 0.038 RESID 7 (R): N 123.118 123.118 117.418 5.700 RESID 7 (R): HA 4.186 4.186 4.199 -0.013 RESID 7 (R): CA 53.021 53.021 58.076 -5.055 RESID 7 (R): CB 27.726 27.726 30.293 -2.567 RESID 7 (R): H 8.431 8.431 7.770 0.661 RESID 8 (R): N 122.922 122.922 117.289 5.633 RESID 8 (R): HA 4.171 4.171 4.380 -0.209 RESID 8 (R): CA 53.378 53.378 56.849 -3.471 RESID 8 (R): CB 27.726 27.726 31.515 -3.789 RESID 8 (R): H 8.492 8.492 7.921 0.571 RESID 9 (G): N 110.866 110.866 105.170 5.696 RESID 9 (G): CA 42.612 42.612 44.981 -2.369 RESID 9 (G): H 8.539 8.539 8.291 0.248 RESID 10 (E): N 120.279 120.279 119.295 0.984 RESID 10 (E): HA 4.156 4.156 4.593 -0.437 RESID 10 (E): CA 53.540 53.540 56.163 -2.623 RESID 10 (E): CB 27.196 27.196 31.139 -3.943 RESID 10 (E): H 8.195 8.195 7.942 0.253 RESID 11 (E): N 120.899 120.899 116.505 4.394 RESID 11 (E): HA 4.099 4.099 3.896 0.203 RESID 11 (E): CA 53.832 53.832 59.223 -5.391 RESID 11 (E): CB 26.742 26.742 28.427 -1.685 RESID 11 (E): H 8.245 8.245 8.013 0.232 RESID 12 (R): N 122.019 122.019 119.617 2.402 RESID 12 (R): HA 4.186 4.186 4.633 -0.447 RESID 12 (R): CA 52.989 52.989 53.936 -0.947 RESID 12 (R): CB 27.272 27.272 33.206 -5.934 RESID 12 (R): H 8.250 8.250 8.228 0.022 RESID 13 (K): N 122.805 122.805 121.183 1.622 RESID 13 (K): HA 4.163 4.163 4.128 0.035 RESID 13 (K): CA 53.021 53.021 57.430 -4.409 RESID 13 (K): CB 29.995 29.995 31.686 -1.690 RESID 13 (K): H 8.240 8.240 8.481 -0.241 RESID 14 (A): N 126.590 126.590 128.245 -1.655 RESID 14 (A): HA 4.413 4.413 4.802 -0.389 RESID 14 (A): CA 47.671 47.671 50.398 -2.727 RESID 14 (A): CB 15.016 15.016 19.413 -4.397 RESID 14 (A): H 8.250 8.250 8.327 -0.077 N HA C CA CB H RESID 3 (Q): 4.760 0.152 ----- -4.892 -0.419 -0.649 RESID 4 (R): 4.364 -0.194 ----- -4.912 -2.967 0.343 RESID 5 (R): 3.087 -0.230 ----- -3.786 -2.387 0.420 RESID 6 (Q): 3.052 0.114 ----- -5.723 -1.953 0.038 RESID 7 (R): 5.700 -0.013 ----- -5.055 -2.567 0.661 RESID 8 (R): 5.633 -0.209 ----- -3.471 -3.789 0.571 RESID 9 (G): 5.696 ----- ----- -2.369 ----- 0.248 RESID 10 (E): 0.984 -0.437 ----- -2.623 -3.943 0.253 RESID 11 (E): 4.394 0.203 ----- -5.391 -1.685 0.232 RESID 12 (R): 2.402 -0.447 ----- -0.947 -5.934 0.022 RESID 13 (K): 1.622 0.035 ----- -4.409 -1.690 -0.241 RESID 14 (A): -1.655 -0.389 ----- -2.727 -4.397 -0.077 DATA CS_STAT_INFO N RMS: 4.041 ppm Count: 13 Average Difference: -3.454 +/- 2.183 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 12 Average Difference: 0.160 +/- 0.253 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: 3.989 ppm Count: 13 Average Difference: 3.729 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 3.256 ppm Count: 12 Average Difference: 2.933 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 13 Average Difference: -0.251 +/- 0.498 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 120.290 4.434 RESID 2 (W): HA 4.552 4.552 4.963 -0.411 RESID 2 (W): CA 54.432 54.432 56.280 -1.848 RESID 2 (W): CB 26.515 26.515 29.950 -3.435 RESID 2 (W): H 8.683 8.683 7.109 1.574 RESID 3 (Q): N 123.310 123.310 118.743 4.567 RESID 3 (Q): HA 4.065 4.065 3.897 0.168 RESID 3 (Q): CA 52.373 52.373 57.527 -5.154 RESID 3 (Q): CB 26.893 26.893 27.829 -0.936 RESID 3 (Q): H 8.118 8.118 8.739 -0.621 RESID 4 (R): N 122.402 122.402 117.650 4.752 RESID 4 (R): HA 3.910 3.910 4.192 -0.282 RESID 4 (R): CA 53.443 53.443 58.486 -5.043 RESID 4 (R): CB 27.499 27.499 30.453 -2.954 RESID 4 (R): H 8.098 8.098 7.826 0.272 RESID 5 (R): N 122.488 122.488 118.827 3.661 RESID 5 (R): HA 4.111 4.111 4.435 -0.324 RESID 5 (R): CA 53.346 53.346 56.746 -3.400 RESID 5 (R): CB 27.801 27.801 30.703 -2.902 RESID 5 (R): H 8.364 8.364 8.029 0.335 RESID 6 (Q): N 121.989 121.989 118.373 3.616 RESID 6 (Q): HA 4.154 4.154 4.127 0.027 RESID 6 (Q): CA 53.021 53.021 58.440 -5.419 RESID 6 (Q): CB 26.591 26.591 27.631 -1.040 RESID 6 (Q): H 8.376 8.376 8.330 0.046 RESID 7 (R): N 123.118 123.118 118.316 4.802 RESID 7 (R): HA 4.186 4.186 4.184 0.002 RESID 7 (R): CA 53.021 53.021 58.064 -5.043 RESID 7 (R): CB 27.726 27.726 30.194 -2.468 RESID 7 (R): H 8.431 8.431 8.156 0.275 RESID 8 (R): N 122.922 122.922 117.111 5.811 RESID 8 (R): HA 4.171 4.171 4.385 -0.214 RESID 8 (R): CA 53.378 53.378 56.792 -3.414 RESID 8 (R): CB 27.726 27.726 31.417 -3.691 RESID 8 (R): H 8.492 8.492 7.924 0.568 RESID 9 (G): N 110.866 110.866 105.398 5.468 RESID 9 (G): CA 42.612 42.612 45.124 -2.512 RESID 9 (G): H 8.539 8.539 8.261 0.278 RESID 10 (E): N 120.279 120.279 119.257 1.022 RESID 10 (E): HA 4.156 4.156 4.573 -0.417 RESID 10 (E): CA 53.540 53.540 55.681 -2.141 RESID 10 (E): CB 27.196 27.196 30.668 -3.472 RESID 10 (E): H 8.195 8.195 7.918 0.277 RESID 11 (E): N 120.899 120.899 117.617 3.282 RESID 11 (E): HA 4.099 4.099 3.935 0.164 RESID 11 (E): CA 53.832 53.832 58.928 -5.096 RESID 11 (E): CB 26.742 26.742 29.449 -2.707 RESID 11 (E): H 8.245 8.245 7.932 0.313 RESID 12 (R): N 122.019 122.019 118.592 3.427 RESID 12 (R): HA 4.186 4.186 4.563 -0.377 RESID 12 (R): CA 52.989 52.989 54.439 -1.450 RESID 12 (R): CB 27.272 27.272 33.228 -5.956 RESID 12 (R): H 8.250 8.250 8.229 0.021 RESID 13 (K): N 122.805 122.805 123.017 -0.212 RESID 13 (K): HA 4.163 4.163 4.156 0.007 RESID 13 (K): CA 53.021 53.021 57.282 -4.261 RESID 13 (K): CB 29.995 29.995 31.911 -1.916 RESID 13 (K): H 8.240 8.240 8.661 -0.421 RESID 14 (A): N 126.590 126.590 129.423 -2.833 RESID 14 (A): HA 4.413 4.413 4.817 -0.404 RESID 14 (A): CA 47.671 47.671 50.218 -2.547 RESID 14 (A): CB 15.016 15.016 20.069 -5.053 RESID 14 (A): H 8.250 8.250 8.196 0.054 N HA C CA CB H RESID 3 (Q): 4.567 0.168 ----- -5.154 -0.936 -0.621 RESID 4 (R): 4.752 -0.282 ----- -5.043 -2.954 0.272 RESID 5 (R): 3.661 -0.324 ----- -3.400 -2.902 0.335 RESID 6 (Q): 3.616 0.027 ----- -5.419 -1.040 0.046 RESID 7 (R): 4.802 0.002 ----- -5.043 -2.468 0.275 RESID 8 (R): 5.811 -0.214 ----- -3.414 -3.691 0.568 RESID 9 (G): 5.468 ----- ----- -2.512 ----- 0.278 RESID 10 (E): 1.022 -0.417 ----- -2.141 -3.472 0.277 RESID 11 (E): 3.282 0.164 ----- -5.096 -2.707 0.313 RESID 12 (R): 3.427 -0.377 ----- -1.450 -5.956 0.021 RESID 13 (K): -0.212 0.007 ----- -4.261 -1.916 -0.421 RESID 14 (A): -2.833 -0.404 ----- -2.547 -5.053 0.054 DATA CS_STAT_INFO N RMS: 3.999 ppm Count: 13 Average Difference: -3.215 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 12 Average Difference: 0.172 +/- 0.230 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: 3.893 ppm Count: 13 Average Difference: 3.641 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 3.350 ppm Count: 12 Average Difference: 3.044 +/- 1.461 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 13 Average Difference: -0.229 +/- 0.517 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 123.725 0.999 RESID 2 (W): HA 4.552 4.552 4.873 -0.321 RESID 2 (W): CA 54.432 54.432 58.220 -3.788 RESID 2 (W): CB 26.515 26.515 30.794 -4.279 RESID 2 (W): H 8.683 8.683 7.862 0.821 RESID 3 (Q): N 123.310 123.310 121.735 1.575 RESID 3 (Q): HA 4.065 4.065 3.589 0.476 RESID 3 (Q): CA 52.373 52.373 57.188 -4.815 RESID 3 (Q): CB 26.893 26.893 27.319 -0.426 RESID 3 (Q): H 8.118 8.118 8.541 -0.423 RESID 4 (R): N 122.402 122.402 117.954 4.448 RESID 4 (R): HA 3.910 3.910 4.159 -0.249 RESID 4 (R): CA 53.443 53.443 58.373 -4.930 RESID 4 (R): CB 27.499 27.499 30.527 -3.028 RESID 4 (R): H 8.098 8.098 7.734 0.364 RESID 5 (R): N 122.488 122.488 118.642 3.846 RESID 5 (R): HA 4.111 4.111 4.438 -0.327 RESID 5 (R): CA 53.346 53.346 56.656 -3.309 RESID 5 (R): CB 27.801 27.801 30.457 -2.656 RESID 5 (R): H 8.364 8.364 7.897 0.467 RESID 6 (Q): N 121.989 121.989 119.410 2.579 RESID 6 (Q): HA 4.154 4.154 4.070 0.084 RESID 6 (Q): CA 53.021 53.021 58.984 -5.963 RESID 6 (Q): CB 26.591 26.591 28.397 -1.806 RESID 6 (Q): H 8.376 8.376 7.968 0.408 RESID 7 (R): N 123.118 123.118 117.148 5.970 RESID 7 (R): HA 4.186 4.186 4.116 0.070 RESID 7 (R): CA 53.021 53.021 58.181 -5.160 RESID 7 (R): CB 27.726 27.726 30.123 -2.397 RESID 7 (R): H 8.431 8.431 8.080 0.351 RESID 8 (R): N 122.922 122.922 117.001 5.921 RESID 8 (R): HA 4.171 4.171 4.367 -0.196 RESID 8 (R): CA 53.378 53.378 56.799 -3.421 RESID 8 (R): CB 27.726 27.726 31.439 -3.712 RESID 8 (R): H 8.492 8.492 7.897 0.595 RESID 9 (G): N 110.866 110.866 105.541 5.325 RESID 9 (G): CA 42.612 42.612 45.175 -2.562 RESID 9 (G): H 8.539 8.539 8.151 0.388 RESID 10 (E): N 120.279 120.279 118.921 1.358 RESID 10 (E): HA 4.156 4.156 4.630 -0.474 RESID 10 (E): CA 53.540 53.540 54.904 -1.364 RESID 10 (E): CB 27.196 27.196 30.521 -3.325 RESID 10 (E): H 8.195 8.195 7.866 0.329 RESID 11 (E): N 120.899 120.899 117.731 3.168 RESID 11 (E): HA 4.099 4.099 3.855 0.244 RESID 11 (E): CA 53.832 53.832 59.490 -5.658 RESID 11 (E): CB 26.742 26.742 29.118 -2.376 RESID 11 (E): H 8.245 8.245 8.018 0.227 RESID 12 (R): N 122.019 122.019 118.964 3.055 RESID 12 (R): HA 4.186 4.186 4.600 -0.414 RESID 12 (R): CA 52.989 52.989 54.841 -1.852 RESID 12 (R): CB 27.272 27.272 33.056 -5.784 RESID 12 (R): H 8.250 8.250 8.097 0.153 RESID 13 (K): N 122.805 122.805 120.597 2.208 RESID 13 (K): HA 4.163 4.163 4.223 -0.060 RESID 13 (K): CA 53.021 53.021 57.301 -4.280 RESID 13 (K): CB 29.995 29.995 32.181 -2.187 RESID 13 (K): H 8.240 8.240 8.372 -0.132 RESID 14 (A): N 126.590 126.590 129.194 -2.604 RESID 14 (A): HA 4.413 4.413 4.817 -0.404 RESID 14 (A): CA 47.671 47.671 49.847 -2.176 RESID 14 (A): CB 15.016 15.016 19.140 -4.125 RESID 14 (A): H 8.250 8.250 8.318 -0.068 N HA C CA CB H RESID 3 (Q): 1.575 0.476 ----- -4.815 -0.426 -0.423 RESID 4 (R): 4.448 -0.249 ----- -4.930 -3.028 0.364 RESID 5 (R): 3.846 -0.327 ----- -3.309 -2.656 0.467 RESID 6 (Q): 2.579 0.084 ----- -5.963 -1.806 0.408 RESID 7 (R): 5.970 0.070 ----- -5.160 -2.397 0.351 RESID 8 (R): 5.921 -0.196 ----- -3.421 -3.712 0.595 RESID 9 (G): 5.325 ----- ----- -2.562 ----- 0.388 RESID 10 (E): 1.358 -0.474 ----- -1.364 -3.325 0.329 RESID 11 (E): 3.168 0.244 ----- -5.658 -2.376 0.227 RESID 12 (R): 3.055 -0.414 ----- -1.852 -5.784 0.153 RESID 13 (K): 2.208 -0.060 ----- -4.280 -2.187 -0.132 RESID 14 (A): -2.604 -0.404 ----- -2.176 -4.125 -0.068 DATA CS_STAT_INFO N RMS: 3.686 ppm Count: 13 Average Difference: -2.911 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 12 Average Difference: 0.131 +/- 0.296 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: 4.053 ppm Count: 13 Average Difference: 3.791 +/- 1.494 ppm DATA CS_STAT_INFO CB RMS: 3.285 ppm Count: 12 Average Difference: 3.008 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 13 Average Difference: -0.268 +/- 0.326 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 122.681 2.043 RESID 2 (W): HA 4.552 4.552 4.942 -0.390 RESID 2 (W): CA 54.432 54.432 56.185 -1.754 RESID 2 (W): CB 26.515 26.515 29.924 -3.409 RESID 2 (W): H 8.683 8.683 7.606 1.077 RESID 3 (Q): N 123.310 123.310 118.009 5.301 RESID 3 (Q): HA 4.065 4.065 3.968 0.097 RESID 3 (Q): CA 52.373 52.373 57.279 -4.906 RESID 3 (Q): CB 26.893 26.893 27.513 -0.620 RESID 3 (Q): H 8.118 8.118 8.758 -0.640 RESID 4 (R): N 122.402 122.402 117.108 5.294 RESID 4 (R): HA 3.910 3.910 4.197 -0.287 RESID 4 (R): CA 53.443 53.443 57.920 -4.477 RESID 4 (R): CB 27.499 27.499 30.518 -3.019 RESID 4 (R): H 8.098 8.098 7.773 0.325 RESID 5 (R): N 122.488 122.488 117.782 4.706 RESID 5 (R): HA 4.111 4.111 4.538 -0.427 RESID 5 (R): CA 53.346 53.346 54.978 -1.632 RESID 5 (R): CB 27.801 27.801 29.683 -1.882 RESID 5 (R): H 8.364 8.364 7.861 0.503 RESID 6 (Q): N 121.989 121.989 119.977 2.012 RESID 6 (Q): HA 4.154 4.154 4.121 0.033 RESID 6 (Q): CA 53.021 53.021 59.140 -6.119 RESID 6 (Q): CB 26.591 26.591 28.494 -1.903 RESID 6 (Q): H 8.376 8.376 8.024 0.352 RESID 7 (R): N 123.118 123.118 116.974 6.144 RESID 7 (R): HA 4.186 4.186 4.157 0.029 RESID 7 (R): CA 53.021 53.021 58.230 -5.209 RESID 7 (R): CB 27.726 27.726 30.142 -2.417 RESID 7 (R): H 8.431 8.431 8.258 0.173 RESID 8 (R): N 122.922 122.922 117.020 5.902 RESID 8 (R): HA 4.171 4.171 4.382 -0.211 RESID 8 (R): CA 53.378 53.378 56.754 -3.376 RESID 8 (R): CB 27.726 27.726 31.500 -3.774 RESID 8 (R): H 8.492 8.492 7.874 0.618 RESID 9 (G): N 110.866 110.866 105.713 5.153 RESID 9 (G): CA 42.612 42.612 45.133 -2.521 RESID 9 (G): H 8.539 8.539 8.314 0.225 RESID 10 (E): N 120.279 120.279 118.908 1.371 RESID 10 (E): HA 4.156 4.156 4.614 -0.458 RESID 10 (E): CA 53.540 53.540 55.553 -2.013 RESID 10 (E): CB 27.196 27.196 31.001 -3.805 RESID 10 (E): H 8.195 8.195 8.032 0.163 RESID 11 (E): N 120.899 120.899 117.861 3.038 RESID 11 (E): HA 4.099 4.099 3.985 0.114 RESID 11 (E): CA 53.832 53.832 59.206 -5.375 RESID 11 (E): CB 26.742 26.742 29.245 -2.503 RESID 11 (E): H 8.245 8.245 8.134 0.111 RESID 12 (R): N 122.019 122.019 118.502 3.517 RESID 12 (R): HA 4.186 4.186 4.699 -0.513 RESID 12 (R): CA 52.989 52.989 53.952 -0.963 RESID 12 (R): CB 27.272 27.272 33.031 -5.759 RESID 12 (R): H 8.250 8.250 8.244 0.006 RESID 13 (K): N 122.805 122.805 121.349 1.456 RESID 13 (K): HA 4.163 4.163 4.141 0.022 RESID 13 (K): CA 53.021 53.021 57.617 -4.596 RESID 13 (K): CB 29.995 29.995 31.804 -1.809 RESID 13 (K): H 8.240 8.240 8.655 -0.415 RESID 14 (A): N 126.590 126.590 129.529 -2.939 RESID 14 (A): HA 4.413 4.413 4.809 -0.396 RESID 14 (A): CA 47.671 47.671 50.681 -3.010 RESID 14 (A): CB 15.016 15.016 19.671 -4.655 RESID 14 (A): H 8.250 8.250 8.295 -0.045 N HA C CA CB H RESID 3 (Q): 5.301 0.097 ----- -4.906 -0.620 -0.640 RESID 4 (R): 5.294 -0.287 ----- -4.477 -3.019 0.325 RESID 5 (R): 4.706 -0.427 ----- -1.632 -1.882 0.503 RESID 6 (Q): 2.012 0.033 ----- -6.119 -1.903 0.352 RESID 7 (R): 6.144 0.029 ----- -5.209 -2.417 0.173 RESID 8 (R): 5.902 -0.211 ----- -3.376 -3.774 0.618 RESID 9 (G): 5.153 ----- ----- -2.521 ----- 0.225 RESID 10 (E): 1.371 -0.458 ----- -2.013 -3.805 0.163 RESID 11 (E): 3.038 0.114 ----- -5.375 -2.503 0.111 RESID 12 (R): 3.517 -0.513 ----- -0.963 -5.759 0.006 RESID 13 (K): 1.456 0.022 ----- -4.596 -1.809 -0.415 RESID 14 (A): -2.939 -0.396 ----- -3.010 -4.655 -0.045 DATA CS_STAT_INFO N RMS: 4.113 ppm Count: 13 Average Difference: -3.308 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 12 Average Difference: 0.199 +/- 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: 3.885 ppm Count: 13 Average Difference: 3.535 +/- 1.679 ppm DATA CS_STAT_INFO CB RMS: 3.256 ppm Count: 12 Average Difference: 2.963 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 13 Average Difference: -0.189 +/- 0.434 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 119.671 5.053 RESID 2 (W): HA 4.552 4.552 5.052 -0.500 RESID 2 (W): CA 54.432 54.432 56.828 -2.396 RESID 2 (W): CB 26.515 26.515 30.363 -3.848 RESID 2 (W): H 8.683 8.683 7.068 1.615 RESID 3 (Q): N 123.310 123.310 119.551 3.759 RESID 3 (Q): HA 4.065 4.065 3.868 0.197 RESID 3 (Q): CA 52.373 52.373 57.452 -5.079 RESID 3 (Q): CB 26.893 26.893 27.892 -0.999 RESID 3 (Q): H 8.118 8.118 8.715 -0.597 RESID 4 (R): N 122.402 122.402 117.343 5.059 RESID 4 (R): HA 3.910 3.910 4.152 -0.242 RESID 4 (R): CA 53.443 53.443 58.298 -4.855 RESID 4 (R): CB 27.499 27.499 30.456 -2.957 RESID 4 (R): H 8.098 8.098 7.679 0.419 RESID 5 (R): N 122.488 122.488 118.306 4.182 RESID 5 (R): HA 4.111 4.111 4.461 -0.350 RESID 5 (R): CA 53.346 53.346 56.042 -2.696 RESID 5 (R): CB 27.801 27.801 30.070 -2.269 RESID 5 (R): H 8.364 8.364 7.813 0.551 RESID 6 (Q): N 121.989 121.989 119.701 2.288 RESID 6 (Q): HA 4.154 4.154 4.123 0.031 RESID 6 (Q): CA 53.021 53.021 59.108 -6.087 RESID 6 (Q): CB 26.591 26.591 28.476 -1.885 RESID 6 (Q): H 8.376 8.376 8.055 0.322 RESID 7 (R): N 123.118 123.118 117.167 5.951 RESID 7 (R): HA 4.186 4.186 4.153 0.033 RESID 7 (R): CA 53.021 53.021 58.242 -5.221 RESID 7 (R): CB 27.726 27.726 30.154 -2.428 RESID 7 (R): H 8.431 8.431 8.146 0.285 RESID 8 (R): N 122.922 122.922 116.953 5.969 RESID 8 (R): HA 4.171 4.171 4.380 -0.209 RESID 8 (R): CA 53.378 53.378 56.744 -3.366 RESID 8 (R): CB 27.726 27.726 31.497 -3.771 RESID 8 (R): H 8.492 8.492 7.875 0.617 RESID 9 (G): N 110.866 110.866 105.373 5.493 RESID 9 (G): CA 42.612 42.612 44.986 -2.374 RESID 9 (G): H 8.539 8.539 8.200 0.339 RESID 10 (E): N 120.279 120.279 119.312 0.967 RESID 10 (E): HA 4.156 4.156 4.586 -0.430 RESID 10 (E): CA 53.540 53.540 56.179 -2.639 RESID 10 (E): CB 27.196 27.196 31.435 -4.239 RESID 10 (E): H 8.195 8.195 8.025 0.170 RESID 11 (E): N 120.899 120.899 117.922 2.977 RESID 11 (E): HA 4.099 4.099 3.998 0.101 RESID 11 (E): CA 53.832 53.832 59.071 -5.239 RESID 11 (E): CB 26.742 26.742 29.310 -2.568 RESID 11 (E): H 8.245 8.245 8.086 0.159 RESID 12 (R): N 122.019 122.019 118.714 3.305 RESID 12 (R): HA 4.186 4.186 4.605 -0.419 RESID 12 (R): CA 52.989 52.989 54.660 -1.671 RESID 12 (R): CB 27.272 27.272 33.379 -6.107 RESID 12 (R): H 8.250 8.250 8.265 -0.015 RESID 13 (K): N 122.805 122.805 120.998 1.807 RESID 13 (K): HA 4.163 4.163 4.256 -0.093 RESID 13 (K): CA 53.021 53.021 57.110 -4.089 RESID 13 (K): CB 29.995 29.995 31.701 -1.706 RESID 13 (K): H 8.240 8.240 8.487 -0.247 RESID 14 (A): N 126.590 126.590 128.657 -2.067 RESID 14 (A): HA 4.413 4.413 4.757 -0.344 RESID 14 (A): CA 47.671 47.671 50.056 -2.385 RESID 14 (A): CB 15.016 15.016 19.760 -4.744 RESID 14 (A): H 8.250 8.250 8.281 -0.031 N HA C CA CB H RESID 3 (Q): 3.759 0.197 ----- -5.079 -0.999 -0.597 RESID 4 (R): 5.059 -0.242 ----- -4.855 -2.957 0.419 RESID 5 (R): 4.182 -0.350 ----- -2.696 -2.269 0.551 RESID 6 (Q): 2.288 0.031 ----- -6.087 -1.885 0.322 RESID 7 (R): 5.951 0.033 ----- -5.221 -2.428 0.285 RESID 8 (R): 5.969 -0.209 ----- -3.366 -3.771 0.617 RESID 9 (G): 5.493 ----- ----- -2.374 ----- 0.339 RESID 10 (E): 0.967 -0.430 ----- -2.639 -4.239 0.170 RESID 11 (E): 2.977 0.101 ----- -5.239 -2.568 0.159 RESID 12 (R): 3.305 -0.419 ----- -1.671 -6.107 -0.015 RESID 13 (K): 1.807 -0.093 ----- -4.089 -1.706 -0.247 RESID 14 (A): -2.067 -0.344 ----- -2.385 -4.744 -0.031 DATA CS_STAT_INFO N RMS: 4.090 ppm Count: 13 Average Difference: -3.442 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 12 Average Difference: 0.185 +/- 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: 3.954 ppm Count: 13 Average Difference: 3.700 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 3.424 ppm Count: 12 Average Difference: 3.127 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 13 Average Difference: -0.276 +/- 0.521 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 123.489 1.235 RESID 2 (W): HA 4.552 4.552 4.878 -0.326 RESID 2 (W): CA 54.432 54.432 57.019 -2.587 RESID 2 (W): CB 26.515 26.515 30.560 -4.045 RESID 2 (W): H 8.683 8.683 7.833 0.850 RESID 3 (Q): N 123.310 123.310 120.387 2.923 RESID 3 (Q): HA 4.065 4.065 3.567 0.498 RESID 3 (Q): CA 52.373 52.373 56.918 -4.545 RESID 3 (Q): CB 26.893 26.893 26.901 -0.008 RESID 3 (Q): H 8.118 8.118 8.345 -0.227 RESID 4 (R): N 122.402 122.402 118.103 4.299 RESID 4 (R): HA 3.910 3.910 4.184 -0.274 RESID 4 (R): CA 53.443 53.443 58.559 -5.116 RESID 4 (R): CB 27.499 27.499 30.503 -3.004 RESID 4 (R): H 8.098 8.098 7.908 0.190 RESID 5 (R): N 122.488 122.488 119.326 3.162 RESID 5 (R): HA 4.111 4.111 4.324 -0.213 RESID 5 (R): CA 53.346 53.346 57.045 -3.700 RESID 5 (R): CB 27.801 27.801 30.250 -2.449 RESID 5 (R): H 8.364 8.364 7.890 0.474 RESID 6 (Q): N 121.989 121.989 118.481 3.508 RESID 6 (Q): HA 4.154 4.154 3.981 0.173 RESID 6 (Q): CA 53.021 53.021 58.816 -5.795 RESID 6 (Q): CB 26.591 26.591 28.379 -1.788 RESID 6 (Q): H 8.376 8.376 8.247 0.129 RESID 7 (R): N 123.118 123.118 117.326 5.792 RESID 7 (R): HA 4.186 4.186 4.173 0.013 RESID 7 (R): CA 53.021 53.021 58.034 -5.013 RESID 7 (R): CB 27.726 27.726 30.237 -2.511 RESID 7 (R): H 8.431 8.431 7.871 0.560 RESID 8 (R): N 122.922 122.922 117.275 5.647 RESID 8 (R): HA 4.171 4.171 4.371 -0.200 RESID 8 (R): CA 53.378 53.378 56.841 -3.463 RESID 8 (R): CB 27.726 27.726 31.530 -3.804 RESID 8 (R): H 8.492 8.492 7.900 0.592 RESID 9 (G): N 110.866 110.866 105.177 5.689 RESID 9 (G): CA 42.612 42.612 44.947 -2.335 RESID 9 (G): H 8.539 8.539 8.297 0.242 RESID 10 (E): N 120.279 120.279 119.239 1.040 RESID 10 (E): HA 4.156 4.156 4.517 -0.361 RESID 10 (E): CA 53.540 53.540 55.795 -2.255 RESID 10 (E): CB 27.196 27.196 31.339 -4.143 RESID 10 (E): H 8.195 8.195 7.893 0.302 RESID 11 (E): N 120.899 120.899 117.731 3.168 RESID 11 (E): HA 4.099 4.099 3.873 0.226 RESID 11 (E): CA 53.832 53.832 59.028 -5.196 RESID 11 (E): CB 26.742 26.742 29.151 -2.409 RESID 11 (E): H 8.245 8.245 7.902 0.343 RESID 12 (R): N 122.019 122.019 119.481 2.538 RESID 12 (R): HA 4.186 4.186 4.689 -0.503 RESID 12 (R): CA 52.989 52.989 53.245 -0.256 RESID 12 (R): CB 27.272 27.272 31.985 -4.713 RESID 12 (R): H 8.250 8.250 8.178 0.072 RESID 13 (K): N 122.805 122.805 121.705 1.100 RESID 13 (K): HA 4.163 4.163 4.106 0.057 RESID 13 (K): CA 53.021 53.021 57.544 -4.523 RESID 13 (K): CB 29.995 29.995 32.180 -2.185 RESID 13 (K): H 8.240 8.240 8.541 -0.301 RESID 14 (A): N 126.590 126.590 129.167 -2.577 RESID 14 (A): HA 4.413 4.413 4.850 -0.437 RESID 14 (A): CA 47.671 47.671 50.654 -2.983 RESID 14 (A): CB 15.016 15.016 19.584 -4.568 RESID 14 (A): H 8.250 8.250 8.304 -0.054 N HA C CA CB H RESID 3 (Q): 2.923 0.498 ----- -4.545 -0.008 -0.227 RESID 4 (R): 4.299 -0.274 ----- -5.116 -3.004 0.190 RESID 5 (R): 3.162 -0.213 ----- -3.700 -2.449 0.474 RESID 6 (Q): 3.508 0.173 ----- -5.795 -1.788 0.129 RESID 7 (R): 5.792 0.013 ----- -5.013 -2.511 0.560 RESID 8 (R): 5.647 -0.200 ----- -3.463 -3.804 0.592 RESID 9 (G): 5.689 ----- ----- -2.335 ----- 0.242 RESID 10 (E): 1.040 -0.361 ----- -2.255 -4.143 0.302 RESID 11 (E): 3.168 0.226 ----- -5.196 -2.409 0.343 RESID 12 (R): 2.538 -0.503 ----- -0.256 -4.713 0.072 RESID 13 (K): 1.100 0.057 ----- -4.523 -2.185 -0.301 RESID 14 (A): -2.577 -0.437 ----- -2.983 -4.568 -0.054 DATA CS_STAT_INFO N RMS: 3.659 ppm Count: 13 Average Difference: -2.886 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 12 Average Difference: 0.112 +/- 0.305 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: 3.970 ppm Count: 13 Average Difference: 3.674 +/- 1.564 ppm DATA CS_STAT_INFO CB RMS: 3.243 ppm Count: 12 Average Difference: 2.969 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 13 Average Difference: -0.244 +/- 0.330 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 119.476 5.248 RESID 2 (W): HA 4.552 4.552 4.982 -0.430 RESID 2 (W): CA 54.432 54.432 56.351 -1.919 RESID 2 (W): CB 26.515 26.515 30.421 -3.906 RESID 2 (W): H 8.683 8.683 7.141 1.542 RESID 3 (Q): N 123.310 123.310 118.303 5.007 RESID 3 (Q): HA 4.065 4.065 3.875 0.190 RESID 3 (Q): CA 52.373 52.373 57.388 -5.015 RESID 3 (Q): CB 26.893 26.893 27.649 -0.756 RESID 3 (Q): H 8.118 8.118 8.782 -0.664 RESID 4 (R): N 122.402 122.402 116.601 5.801 RESID 4 (R): HA 3.910 3.910 4.104 -0.194 RESID 4 (R): CA 53.443 53.443 58.113 -4.670 RESID 4 (R): CB 27.499 27.499 30.554 -3.055 RESID 4 (R): H 8.098 8.098 7.764 0.334 RESID 5 (R): N 122.488 122.488 117.918 4.570 RESID 5 (R): HA 4.111 4.111 4.400 -0.289 RESID 5 (R): CA 53.346 53.346 56.616 -3.270 RESID 5 (R): CB 27.801 27.801 30.613 -2.812 RESID 5 (R): H 8.364 8.364 7.861 0.503 RESID 6 (Q): N 121.989 121.989 119.637 2.352 RESID 6 (Q): HA 4.154 4.154 4.105 0.049 RESID 6 (Q): CA 53.021 53.021 59.176 -6.155 RESID 6 (Q): CB 26.591 26.591 28.514 -1.923 RESID 6 (Q): H 8.376 8.376 7.908 0.468 RESID 7 (R): N 123.118 123.118 116.964 6.154 RESID 7 (R): HA 4.186 4.186 4.142 0.044 RESID 7 (R): CA 53.021 53.021 58.201 -5.180 RESID 7 (R): CB 27.726 27.726 30.105 -2.379 RESID 7 (R): H 8.431 8.431 8.240 0.191 RESID 8 (R): N 122.922 122.922 117.032 5.890 RESID 8 (R): HA 4.171 4.171 4.374 -0.203 RESID 8 (R): CA 53.378 53.378 56.781 -3.403 RESID 8 (R): CB 27.726 27.726 31.475 -3.749 RESID 8 (R): H 8.492 8.492 7.871 0.621 RESID 9 (G): N 110.866 110.866 105.363 5.503 RESID 9 (G): CA 42.612 42.612 44.977 -2.365 RESID 9 (G): H 8.539 8.539 8.123 0.416 RESID 10 (E): N 120.279 120.279 119.270 1.009 RESID 10 (E): HA 4.156 4.156 4.567 -0.411 RESID 10 (E): CA 53.540 53.540 55.769 -2.229 RESID 10 (E): CB 27.196 27.196 31.265 -4.069 RESID 10 (E): H 8.195 8.195 7.939 0.256 RESID 11 (E): N 120.899 120.899 118.090 2.809 RESID 11 (E): HA 4.099 4.099 3.938 0.161 RESID 11 (E): CA 53.832 53.832 59.209 -5.377 RESID 11 (E): CB 26.742 26.742 29.225 -2.483 RESID 11 (E): H 8.245 8.245 7.988 0.257 RESID 12 (R): N 122.019 122.019 118.822 3.197 RESID 12 (R): HA 4.186 4.186 4.576 -0.390 RESID 12 (R): CA 52.989 52.989 54.419 -1.429 RESID 12 (R): CB 27.272 27.272 32.828 -5.556 RESID 12 (R): H 8.250 8.250 8.152 0.098 RESID 13 (K): N 122.805 122.805 122.229 0.576 RESID 13 (K): HA 4.163 4.163 4.150 0.013 RESID 13 (K): CA 53.021 53.021 57.177 -4.156 RESID 13 (K): CB 29.995 29.995 32.040 -2.045 RESID 13 (K): H 8.240 8.240 8.605 -0.365 RESID 14 (A): N 126.590 126.590 129.121 -2.531 RESID 14 (A): HA 4.413 4.413 4.820 -0.407 RESID 14 (A): CA 47.671 47.671 50.050 -2.379 RESID 14 (A): CB 15.016 15.016 20.112 -5.096 RESID 14 (A): H 8.250 8.250 8.117 0.133 N HA C CA CB H RESID 3 (Q): 5.007 0.190 ----- -5.015 -0.756 -0.664 RESID 4 (R): 5.801 -0.194 ----- -4.670 -3.055 0.334 RESID 5 (R): 4.570 -0.289 ----- -3.270 -2.812 0.503 RESID 6 (Q): 2.352 0.049 ----- -6.155 -1.923 0.468 RESID 7 (R): 6.154 0.044 ----- -5.180 -2.379 0.191 RESID 8 (R): 5.890 -0.203 ----- -3.403 -3.749 0.621 RESID 9 (G): 5.503 ----- ----- -2.365 ----- 0.416 RESID 10 (E): 1.009 -0.411 ----- -2.229 -4.069 0.256 RESID 11 (E): 2.809 0.161 ----- -5.377 -2.483 0.257 RESID 12 (R): 3.197 -0.390 ----- -1.429 -5.556 0.098 RESID 13 (K): 0.576 0.013 ----- -4.156 -2.045 -0.365 RESID 14 (A): -2.531 -0.407 ----- -2.379 -5.096 0.133 DATA CS_STAT_INFO N RMS: 4.309 ppm Count: 13 Average Difference: -3.507 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 12 Average Difference: 0.156 +/- 0.235 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: 3.943 ppm Count: 13 Average Difference: 3.657 +/- 1.532 ppm DATA CS_STAT_INFO CB RMS: 3.418 ppm Count: 12 Average Difference: 3.152 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 13 Average Difference: -0.292 +/- 0.515 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 120.560 4.164 RESID 2 (W): HA 4.552 4.552 4.899 -0.347 RESID 2 (W): CA 54.432 54.432 55.931 -1.499 RESID 2 (W): CB 26.515 26.515 29.446 -2.931 RESID 2 (W): H 8.683 8.683 6.966 1.717 RESID 3 (Q): N 123.310 123.310 116.766 6.544 RESID 3 (Q): HA 4.065 4.065 3.924 0.141 RESID 3 (Q): CA 52.373 52.373 57.548 -5.175 RESID 3 (Q): CB 26.893 26.893 27.411 -0.518 RESID 3 (Q): H 8.118 8.118 8.808 -0.690 RESID 4 (R): N 122.402 122.402 117.417 4.985 RESID 4 (R): HA 3.910 3.910 4.187 -0.277 RESID 4 (R): CA 53.443 53.443 58.136 -4.693 RESID 4 (R): CB 27.499 27.499 30.527 -3.028 RESID 4 (R): H 8.098 8.098 7.831 0.267 RESID 5 (R): N 122.488 122.488 117.924 4.564 RESID 5 (R): HA 4.111 4.111 4.520 -0.409 RESID 5 (R): CA 53.346 53.346 56.694 -3.348 RESID 5 (R): CB 27.801 27.801 30.275 -2.474 RESID 5 (R): H 8.364 8.364 7.943 0.421 RESID 6 (Q): N 121.989 121.989 119.982 2.007 RESID 6 (Q): HA 4.154 4.154 4.118 0.036 RESID 6 (Q): CA 53.021 53.021 58.920 -5.899 RESID 6 (Q): CB 26.591 26.591 28.451 -1.860 RESID 6 (Q): H 8.376 8.376 8.233 0.143 RESID 7 (R): N 123.118 123.118 117.069 6.049 RESID 7 (R): HA 4.186 4.186 4.170 0.016 RESID 7 (R): CA 53.021 53.021 58.228 -5.207 RESID 7 (R): CB 27.726 27.726 30.211 -2.485 RESID 7 (R): H 8.431 8.431 8.209 0.222 RESID 8 (R): N 122.922 122.922 117.103 5.819 RESID 8 (R): HA 4.171 4.171 4.389 -0.218 RESID 8 (R): CA 53.378 53.378 56.779 -3.401 RESID 8 (R): CB 27.726 27.726 31.493 -3.767 RESID 8 (R): H 8.492 8.492 7.930 0.562 RESID 9 (G): N 110.866 110.866 105.412 5.454 RESID 9 (G): CA 42.612 42.612 45.068 -2.456 RESID 9 (G): H 8.539 8.539 8.307 0.232 RESID 10 (E): N 120.279 120.279 119.215 1.064 RESID 10 (E): HA 4.156 4.156 4.568 -0.412 RESID 10 (E): CA 53.540 53.540 55.851 -2.311 RESID 10 (E): CB 27.196 27.196 30.903 -3.707 RESID 10 (E): H 8.195 8.195 7.991 0.204 RESID 11 (E): N 120.899 120.899 117.421 3.478 RESID 11 (E): HA 4.099 4.099 3.956 0.143 RESID 11 (E): CA 53.832 53.832 58.949 -5.117 RESID 11 (E): CB 26.742 26.742 29.401 -2.659 RESID 11 (E): H 8.245 8.245 7.942 0.303 RESID 12 (R): N 122.019 122.019 118.149 3.870 RESID 12 (R): HA 4.186 4.186 4.693 -0.507 RESID 12 (R): CA 52.989 52.989 53.564 -0.575 RESID 12 (R): CB 27.272 27.272 32.781 -5.509 RESID 12 (R): H 8.250 8.250 8.227 0.023 RESID 13 (K): N 122.805 122.805 120.737 2.068 RESID 13 (K): HA 4.163 4.163 4.193 -0.030 RESID 13 (K): CA 53.021 53.021 57.227 -4.206 RESID 13 (K): CB 29.995 29.995 31.694 -1.699 RESID 13 (K): H 8.240 8.240 8.610 -0.370 RESID 14 (A): N 126.590 126.590 128.962 -2.372 RESID 14 (A): HA 4.413 4.413 4.845 -0.432 RESID 14 (A): CA 47.671 47.671 50.176 -2.505 RESID 14 (A): CB 15.016 15.016 18.920 -3.904 RESID 14 (A): H 8.250 8.250 8.478 -0.228 N HA C CA CB H RESID 3 (Q): 6.544 0.141 ----- -5.175 -0.518 -0.690 RESID 4 (R): 4.985 -0.277 ----- -4.693 -3.028 0.267 RESID 5 (R): 4.564 -0.409 ----- -3.348 -2.474 0.421 RESID 6 (Q): 2.007 0.036 ----- -5.899 -1.860 0.143 RESID 7 (R): 6.049 0.016 ----- -5.207 -2.485 0.222 RESID 8 (R): 5.819 -0.218 ----- -3.401 -3.767 0.562 RESID 9 (G): 5.454 ----- ----- -2.456 ----- 0.232 RESID 10 (E): 1.064 -0.412 ----- -2.311 -3.707 0.204 RESID 11 (E): 3.478 0.143 ----- -5.117 -2.659 0.303 RESID 12 (R): 3.870 -0.507 ----- -0.575 -5.509 0.023 RESID 13 (K): 2.068 -0.030 ----- -4.206 -1.699 -0.370 RESID 14 (A): -2.372 -0.432 ----- -2.505 -3.904 -0.228 DATA CS_STAT_INFO N RMS: 4.369 ppm Count: 13 Average Difference: -3.669 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 12 Average Difference: 0.191 +/- 0.239 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: 3.899 ppm Count: 13 Average Difference: 3.569 +/- 1.634 ppm DATA CS_STAT_INFO CB RMS: 3.126 ppm Count: 12 Average Difference: 2.878 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 13 Average Difference: -0.216 +/- 0.565 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 121.443 3.281 RESID 2 (W): HA 4.552 4.552 5.105 -0.553 RESID 2 (W): CA 54.432 54.432 56.401 -1.970 RESID 2 (W): CB 26.515 26.515 30.381 -3.866 RESID 2 (W): H 8.683 8.683 7.570 1.113 RESID 3 (Q): N 123.310 123.310 118.122 5.188 RESID 3 (Q): HA 4.065 4.065 3.903 0.162 RESID 3 (Q): CA 52.373 52.373 57.608 -5.235 RESID 3 (Q): CB 26.893 26.893 27.700 -0.807 RESID 3 (Q): H 8.118 8.118 8.742 -0.624 RESID 4 (R): N 122.402 122.402 117.771 4.631 RESID 4 (R): HA 3.910 3.910 4.201 -0.291 RESID 4 (R): CA 53.443 53.443 58.623 -5.180 RESID 4 (R): CB 27.499 27.499 30.471 -2.972 RESID 4 (R): H 8.098 8.098 7.805 0.293 RESID 5 (R): N 122.488 122.488 119.078 3.410 RESID 5 (R): HA 4.111 4.111 4.409 -0.298 RESID 5 (R): CA 53.346 53.346 57.218 -3.872 RESID 5 (R): CB 27.801 27.801 30.453 -2.652 RESID 5 (R): H 8.364 8.364 7.977 0.387 RESID 6 (Q): N 121.989 121.989 118.999 2.990 RESID 6 (Q): HA 4.154 4.154 4.070 0.084 RESID 6 (Q): CA 53.021 53.021 58.445 -5.424 RESID 6 (Q): CB 26.591 26.591 27.773 -1.183 RESID 6 (Q): H 8.376 8.376 8.466 -0.090 RESID 7 (R): N 123.118 123.118 118.304 4.814 RESID 7 (R): HA 4.186 4.186 4.219 -0.033 RESID 7 (R): CA 53.021 53.021 57.949 -4.928 RESID 7 (R): CB 27.726 27.726 30.282 -2.556 RESID 7 (R): H 8.431 8.431 8.015 0.416 RESID 8 (R): N 122.922 122.922 117.323 5.599 RESID 8 (R): HA 4.171 4.171 4.385 -0.214 RESID 8 (R): CA 53.378 53.378 56.881 -3.503 RESID 8 (R): CB 27.726 27.726 31.548 -3.822 RESID 8 (R): H 8.492 8.492 7.920 0.572 RESID 9 (G): N 110.866 110.866 105.205 5.661 RESID 9 (G): CA 42.612 42.612 45.007 -2.395 RESID 9 (G): H 8.539 8.539 8.352 0.187 RESID 10 (E): N 120.279 120.279 119.440 0.839 RESID 10 (E): HA 4.156 4.156 4.574 -0.418 RESID 10 (E): CA 53.540 53.540 55.827 -2.287 RESID 10 (E): CB 27.196 27.196 31.154 -3.958 RESID 10 (E): H 8.195 8.195 7.937 0.258 RESID 11 (E): N 120.899 120.899 117.660 3.239 RESID 11 (E): HA 4.099 4.099 3.982 0.117 RESID 11 (E): CA 53.832 53.832 59.019 -5.187 RESID 11 (E): CB 26.742 26.742 29.381 -2.639 RESID 11 (E): H 8.245 8.245 7.963 0.282 RESID 12 (R): N 122.019 122.019 119.431 2.588 RESID 12 (R): HA 4.186 4.186 4.577 -0.391 RESID 12 (R): CA 52.989 52.989 54.082 -1.093 RESID 12 (R): CB 27.272 27.272 33.012 -5.740 RESID 12 (R): H 8.250 8.250 8.279 -0.029 RESID 13 (K): N 122.805 122.805 123.571 -0.766 RESID 13 (K): HA 4.163 4.163 4.223 -0.060 RESID 13 (K): CA 53.021 53.021 56.620 -3.599 RESID 13 (K): CB 29.995 29.995 32.303 -2.308 RESID 13 (K): H 8.240 8.240 8.360 -0.120 RESID 14 (A): N 126.590 126.590 128.216 -1.626 RESID 14 (A): HA 4.413 4.413 4.758 -0.345 RESID 14 (A): CA 47.671 47.671 51.011 -3.340 RESID 14 (A): CB 15.016 15.016 18.861 -3.845 RESID 14 (A): H 8.250 8.250 8.477 -0.227 N HA C CA CB H RESID 3 (Q): 5.188 0.162 ----- -5.235 -0.807 -0.624 RESID 4 (R): 4.631 -0.291 ----- -5.180 -2.972 0.293 RESID 5 (R): 3.410 -0.298 ----- -3.872 -2.652 0.387 RESID 6 (Q): 2.990 0.084 ----- -5.424 -1.183 -0.090 RESID 7 (R): 4.814 -0.033 ----- -4.928 -2.556 0.416 RESID 8 (R): 5.599 -0.214 ----- -3.503 -3.822 0.572 RESID 9 (G): 5.661 ----- ----- -2.395 ----- 0.187 RESID 10 (E): 0.839 -0.418 ----- -2.287 -3.958 0.258 RESID 11 (E): 3.239 0.117 ----- -5.187 -2.639 0.282 RESID 12 (R): 2.588 -0.391 ----- -1.093 -5.740 -0.029 RESID 13 (K): -0.766 -0.060 ----- -3.599 -2.308 -0.120 RESID 14 (A): -1.626 -0.345 ----- -3.340 -3.845 -0.227 DATA CS_STAT_INFO N RMS: 3.797 ppm Count: 13 Average Difference: -3.065 +/- 2.332 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 12 Average Difference: 0.187 +/- 0.235 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: 3.944 ppm Count: 13 Average Difference: 3.693 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 3.288 ppm Count: 12 Average Difference: 3.029 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 13 Average Difference: -0.186 +/- 0.425 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 120.728 3.996 RESID 2 (W): HA 4.552 4.552 4.861 -0.309 RESID 2 (W): CA 54.432 54.432 57.083 -2.651 RESID 2 (W): CB 26.515 26.515 29.732 -3.217 RESID 2 (W): H 8.683 8.683 7.641 1.042 RESID 3 (Q): N 123.310 123.310 119.080 4.230 RESID 3 (Q): HA 4.065 4.065 3.879 0.186 RESID 3 (Q): CA 52.373 52.373 57.782 -5.409 RESID 3 (Q): CB 26.893 26.893 27.618 -0.725 RESID 3 (Q): H 8.118 8.118 8.743 -0.625 RESID 4 (R): N 122.402 122.402 118.101 4.301 RESID 4 (R): HA 3.910 3.910 4.124 -0.214 RESID 4 (R): CA 53.443 53.443 58.674 -5.231 RESID 4 (R): CB 27.499 27.499 30.438 -2.939 RESID 4 (R): H 8.098 8.098 7.674 0.424 RESID 5 (R): N 122.488 122.488 119.424 3.064 RESID 5 (R): HA 4.111 4.111 4.327 -0.216 RESID 5 (R): CA 53.346 53.346 57.067 -3.721 RESID 5 (R): CB 27.801 27.801 30.253 -2.452 RESID 5 (R): H 8.364 8.364 7.929 0.435 RESID 6 (Q): N 121.989 121.989 118.536 3.453 RESID 6 (Q): HA 4.154 4.154 4.046 0.108 RESID 6 (Q): CA 53.021 53.021 58.888 -5.867 RESID 6 (Q): CB 26.591 26.591 28.504 -1.913 RESID 6 (Q): H 8.376 8.376 8.280 0.096 RESID 7 (R): N 123.118 123.118 117.277 5.841 RESID 7 (R): HA 4.186 4.186 4.211 -0.025 RESID 7 (R): CA 53.021 53.021 58.024 -5.003 RESID 7 (R): CB 27.726 27.726 30.287 -2.561 RESID 7 (R): H 8.431 8.431 7.879 0.552 RESID 8 (R): N 122.922 122.922 117.335 5.587 RESID 8 (R): HA 4.171 4.171 4.380 -0.209 RESID 8 (R): CA 53.378 53.378 56.838 -3.460 RESID 8 (R): CB 27.726 27.726 31.538 -3.812 RESID 8 (R): H 8.492 8.492 7.893 0.599 RESID 9 (G): N 110.866 110.866 105.217 5.649 RESID 9 (G): CA 42.612 42.612 44.979 -2.367 RESID 9 (G): H 8.539 8.539 8.367 0.172 RESID 10 (E): N 120.279 120.279 119.277 1.002 RESID 10 (E): HA 4.156 4.156 4.527 -0.371 RESID 10 (E): CA 53.540 53.540 55.754 -2.214 RESID 10 (E): CB 27.196 27.196 31.230 -4.034 RESID 10 (E): H 8.195 8.195 7.946 0.249 RESID 11 (E): N 120.899 120.899 117.663 3.236 RESID 11 (E): HA 4.099 4.099 3.962 0.137 RESID 11 (E): CA 53.832 53.832 59.331 -5.499 RESID 11 (E): CB 26.742 26.742 29.242 -2.500 RESID 11 (E): H 8.245 8.245 8.022 0.223 RESID 12 (R): N 122.019 122.019 119.002 3.017 RESID 12 (R): HA 4.186 4.186 4.578 -0.392 RESID 12 (R): CA 52.989 52.989 54.387 -1.398 RESID 12 (R): CB 27.272 27.272 33.719 -6.447 RESID 12 (R): H 8.250 8.250 8.159 0.091 RESID 13 (K): N 122.805 122.805 122.026 0.779 RESID 13 (K): HA 4.163 4.163 4.188 -0.025 RESID 13 (K): CA 53.021 53.021 56.960 -3.939 RESID 13 (K): CB 29.995 29.995 32.489 -2.494 RESID 13 (K): H 8.240 8.240 8.499 -0.259 RESID 14 (A): N 126.590 126.590 125.467 1.123 RESID 14 (A): HA 4.413 4.413 4.936 -0.523 RESID 14 (A): CA 47.671 47.671 50.555 -2.884 RESID 14 (A): CB 15.016 15.016 19.133 -4.117 RESID 14 (A): H 8.250 8.250 8.725 -0.475 N HA C CA CB H RESID 3 (Q): 4.230 0.186 ----- -5.409 -0.725 -0.625 RESID 4 (R): 4.301 -0.214 ----- -5.231 -2.939 0.424 RESID 5 (R): 3.064 -0.216 ----- -3.721 -2.452 0.435 RESID 6 (Q): 3.453 0.108 ----- -5.867 -1.913 0.096 RESID 7 (R): 5.841 -0.025 ----- -5.003 -2.561 0.552 RESID 8 (R): 5.587 -0.209 ----- -3.460 -3.812 0.599 RESID 9 (G): 5.649 ----- ----- -2.367 ----- 0.172 RESID 10 (E): 1.002 -0.371 ----- -2.214 -4.034 0.249 RESID 11 (E): 3.236 0.137 ----- -5.499 -2.500 0.223 RESID 12 (R): 3.017 -0.392 ----- -1.398 -6.447 0.091 RESID 13 (K): 0.779 -0.025 ----- -3.939 -2.494 -0.259 RESID 14 (A): 1.123 -0.523 ----- -2.884 -4.117 -0.475 DATA CS_STAT_INFO N RMS: 3.857 ppm Count: 13 Average Difference: -3.483 +/- 1.724 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 12 Average Difference: 0.154 +/- 0.229 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: 4.071 ppm Count: 13 Average Difference: 3.819 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 3.385 ppm Count: 12 Average Difference: 3.101 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 13 Average Difference: -0.194 +/- 0.454 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 122.857 1.867 RESID 2 (W): HA 4.552 4.552 4.958 -0.406 RESID 2 (W): CA 54.432 54.432 56.537 -2.105 RESID 2 (W): CB 26.515 26.515 29.848 -3.333 RESID 2 (W): H 8.683 8.683 7.939 0.744 RESID 3 (Q): N 123.310 123.310 121.210 2.100 RESID 3 (Q): HA 4.065 4.065 3.913 0.152 RESID 3 (Q): CA 52.373 52.373 57.071 -4.698 RESID 3 (Q): CB 26.893 26.893 26.845 0.048 RESID 3 (Q): H 8.118 8.118 8.867 -0.749 RESID 4 (R): N 122.402 122.402 116.679 5.723 RESID 4 (R): HA 3.910 3.910 4.122 -0.212 RESID 4 (R): CA 53.443 53.443 57.994 -4.551 RESID 4 (R): CB 27.499 27.499 30.522 -3.023 RESID 4 (R): H 8.098 8.098 7.852 0.246 RESID 5 (R): N 122.488 122.488 117.042 5.446 RESID 5 (R): HA 4.111 4.111 4.491 -0.380 RESID 5 (R): CA 53.346 53.346 54.956 -1.610 RESID 5 (R): CB 27.801 27.801 30.032 -2.232 RESID 5 (R): H 8.364 8.364 7.788 0.576 RESID 6 (Q): N 121.989 121.989 119.887 2.102 RESID 6 (Q): HA 4.154 4.154 4.333 -0.179 RESID 6 (Q): CA 53.021 53.021 58.992 -5.971 RESID 6 (Q): CB 26.591 26.591 28.388 -1.797 RESID 6 (Q): H 8.376 8.376 7.820 0.556 RESID 7 (R): N 123.118 123.118 116.917 6.201 RESID 7 (R): HA 4.186 4.186 4.141 0.045 RESID 7 (R): CA 53.021 53.021 58.227 -5.206 RESID 7 (R): CB 27.726 27.726 30.152 -2.426 RESID 7 (R): H 8.431 8.431 8.207 0.224 RESID 8 (R): N 122.922 122.922 117.067 5.855 RESID 8 (R): HA 4.171 4.171 4.378 -0.207 RESID 8 (R): CA 53.378 53.378 56.740 -3.362 RESID 8 (R): CB 27.726 27.726 31.498 -3.772 RESID 8 (R): H 8.492 8.492 7.865 0.627 RESID 9 (G): N 110.866 110.866 105.417 5.449 RESID 9 (G): CA 42.612 42.612 44.951 -2.339 RESID 9 (G): H 8.539 8.539 8.306 0.233 RESID 10 (E): N 120.279 120.279 119.392 0.887 RESID 10 (E): HA 4.156 4.156 4.635 -0.479 RESID 10 (E): CA 53.540 53.540 56.059 -2.519 RESID 10 (E): CB 27.196 27.196 30.976 -3.780 RESID 10 (E): H 8.195 8.195 8.007 0.188 RESID 11 (E): N 120.899 120.899 116.478 4.421 RESID 11 (E): HA 4.099 4.099 3.968 0.131 RESID 11 (E): CA 53.832 53.832 59.328 -5.496 RESID 11 (E): CB 26.742 26.742 28.128 -1.386 RESID 11 (E): H 8.245 8.245 8.023 0.222 RESID 12 (R): N 122.019 122.019 120.232 1.787 RESID 12 (R): HA 4.186 4.186 4.633 -0.447 RESID 12 (R): CA 52.989 52.989 54.355 -1.366 RESID 12 (R): CB 27.272 27.272 32.932 -5.660 RESID 12 (R): H 8.250 8.250 8.320 -0.070 RESID 13 (K): N 122.805 122.805 120.833 1.972 RESID 13 (K): HA 4.163 4.163 4.070 0.093 RESID 13 (K): CA 53.021 53.021 57.397 -4.376 RESID 13 (K): CB 29.995 29.995 31.749 -1.754 RESID 13 (K): H 8.240 8.240 8.591 -0.351 RESID 14 (A): N 126.590 126.590 130.393 -3.803 RESID 14 (A): HA 4.413 4.413 4.820 -0.407 RESID 14 (A): CA 47.671 47.671 50.465 -2.794 RESID 14 (A): CB 15.016 15.016 19.890 -4.873 RESID 14 (A): H 8.250 8.250 8.090 0.160 N HA C CA CB H RESID 3 (Q): 2.100 0.152 ----- -4.698 0.048 -0.749 RESID 4 (R): 5.723 -0.212 ----- -4.551 -3.023 0.246 RESID 5 (R): 5.446 -0.380 ----- -1.610 -2.232 0.576 RESID 6 (Q): 2.102 -0.179 ----- -5.971 -1.797 0.556 RESID 7 (R): 6.201 0.045 ----- -5.206 -2.426 0.224 RESID 8 (R): 5.855 -0.207 ----- -3.362 -3.772 0.627 RESID 9 (G): 5.449 ----- ----- -2.339 ----- 0.233 RESID 10 (E): 0.887 -0.479 ----- -2.519 -3.780 0.188 RESID 11 (E): 4.421 0.131 ----- -5.496 -1.386 0.222 RESID 12 (R): 1.787 -0.447 ----- -1.366 -5.660 -0.070 RESID 13 (K): 1.972 0.093 ----- -4.376 -1.754 -0.351 RESID 14 (A): -3.803 -0.407 ----- -2.794 -4.873 0.160 DATA CS_STAT_INFO N RMS: 4.105 ppm Count: 13 Average Difference: -3.077 +/- 2.827 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 12 Average Difference: 0.191 +/- 0.240 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: 3.870 ppm Count: 13 Average Difference: 3.569 +/- 1.558 ppm DATA CS_STAT_INFO CB RMS: 3.210 ppm Count: 12 Average Difference: 2.832 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 13 Average Difference: -0.201 +/- 0.411 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 123.377 1.347 RESID 2 (W): HA 4.552 4.552 4.944 -0.392 RESID 2 (W): CA 54.432 54.432 56.661 -2.229 RESID 2 (W): CB 26.515 26.515 30.501 -3.986 RESID 2 (W): H 8.683 8.683 8.333 0.350 RESID 3 (Q): N 123.310 123.310 117.813 5.497 RESID 3 (Q): HA 4.065 4.065 3.917 0.148 RESID 3 (Q): CA 52.373 52.373 57.419 -5.046 RESID 3 (Q): CB 26.893 26.893 27.258 -0.365 RESID 3 (Q): H 8.118 8.118 8.638 -0.520 RESID 4 (R): N 122.402 122.402 116.735 5.667 RESID 4 (R): HA 3.910 3.910 4.179 -0.269 RESID 4 (R): CA 53.443 53.443 58.100 -4.657 RESID 4 (R): CB 27.499 27.499 30.633 -3.134 RESID 4 (R): H 8.098 8.098 7.764 0.334 RESID 5 (R): N 122.488 122.488 117.102 5.386 RESID 5 (R): HA 4.111 4.111 4.447 -0.336 RESID 5 (R): CA 53.346 53.346 56.501 -3.155 RESID 5 (R): CB 27.801 27.801 30.382 -2.581 RESID 5 (R): H 8.364 8.364 7.839 0.525 RESID 6 (Q): N 121.989 121.989 119.869 2.120 RESID 6 (Q): HA 4.154 4.154 4.073 0.081 RESID 6 (Q): CA 53.021 53.021 59.190 -6.169 RESID 6 (Q): CB 26.591 26.591 28.423 -1.832 RESID 6 (Q): H 8.376 8.376 8.000 0.376 RESID 7 (R): N 123.118 123.118 116.980 6.138 RESID 7 (R): HA 4.186 4.186 4.144 0.042 RESID 7 (R): CA 53.021 53.021 58.255 -5.234 RESID 7 (R): CB 27.726 27.726 30.145 -2.419 RESID 7 (R): H 8.431 8.431 8.304 0.127 RESID 8 (R): N 122.922 122.922 117.007 5.915 RESID 8 (R): HA 4.171 4.171 4.382 -0.211 RESID 8 (R): CA 53.378 53.378 56.708 -3.330 RESID 8 (R): CB 27.726 27.726 31.488 -3.762 RESID 8 (R): H 8.492 8.492 7.858 0.634 RESID 9 (G): N 110.866 110.866 105.431 5.435 RESID 9 (G): CA 42.612 42.612 44.944 -2.332 RESID 9 (G): H 8.539 8.539 8.331 0.208 RESID 10 (E): N 120.279 120.279 119.086 1.193 RESID 10 (E): HA 4.156 4.156 4.513 -0.357 RESID 10 (E): CA 53.540 53.540 55.729 -2.189 RESID 10 (E): CB 27.196 27.196 31.252 -4.056 RESID 10 (E): H 8.195 8.195 7.976 0.219 RESID 11 (E): N 120.899 120.899 117.931 2.968 RESID 11 (E): HA 4.099 4.099 3.933 0.166 RESID 11 (E): CA 53.832 53.832 59.331 -5.499 RESID 11 (E): CB 26.742 26.742 29.308 -2.566 RESID 11 (E): H 8.245 8.245 7.949 0.296 RESID 12 (R): N 122.019 122.019 118.193 3.826 RESID 12 (R): HA 4.186 4.186 4.488 -0.302 RESID 12 (R): CA 52.989 52.989 54.095 -1.106 RESID 12 (R): CB 27.272 27.272 32.838 -5.566 RESID 12 (R): H 8.250 8.250 8.190 0.060 RESID 13 (K): N 122.805 122.805 123.423 -0.618 RESID 13 (K): HA 4.163 4.163 4.012 0.151 RESID 13 (K): CA 53.021 53.021 57.117 -4.096 RESID 13 (K): CB 29.995 29.995 31.756 -1.761 RESID 13 (K): H 8.240 8.240 8.442 -0.202 RESID 14 (A): N 126.590 126.590 130.914 -4.324 RESID 14 (A): HA 4.413 4.413 4.777 -0.364 RESID 14 (A): CA 47.671 47.671 50.718 -3.046 RESID 14 (A): CB 15.016 15.016 19.527 -4.511 RESID 14 (A): H 8.250 8.250 8.278 -0.028 N HA C CA CB H RESID 3 (Q): 5.497 0.148 ----- -5.046 -0.365 -0.520 RESID 4 (R): 5.667 -0.269 ----- -4.657 -3.134 0.334 RESID 5 (R): 5.386 -0.336 ----- -3.155 -2.581 0.525 RESID 6 (Q): 2.120 0.081 ----- -6.169 -1.832 0.376 RESID 7 (R): 6.138 0.042 ----- -5.234 -2.419 0.127 RESID 8 (R): 5.915 -0.211 ----- -3.330 -3.762 0.634 RESID 9 (G): 5.435 ----- ----- -2.332 ----- 0.208 RESID 10 (E): 1.193 -0.357 ----- -2.189 -4.056 0.219 RESID 11 (E): 2.968 0.166 ----- -5.499 -2.566 0.296 RESID 12 (R): 3.826 -0.302 ----- -1.106 -5.566 0.060 RESID 13 (K): -0.618 0.151 ----- -4.096 -1.761 -0.202 RESID 14 (A): -4.324 -0.364 ----- -3.046 -4.511 -0.028 DATA CS_STAT_INFO N RMS: 4.331 ppm Count: 13 Average Difference: -3.119 +/- 3.127 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 12 Average Difference: 0.137 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.984 ppm Count: 13 Average Difference: 3.699 +/- 1.540 ppm DATA CS_STAT_INFO CB RMS: 3.333 ppm Count: 12 Average Difference: 3.045 +/- 1.416 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 13 Average Difference: -0.183 +/- 0.307 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 123.529 1.195 RESID 2 (W): HA 4.552 4.552 4.817 -0.265 RESID 2 (W): CA 54.432 54.432 56.814 -2.382 RESID 2 (W): CB 26.515 26.515 30.564 -4.049 RESID 2 (W): H 8.683 8.683 8.015 0.668 RESID 3 (Q): N 123.310 123.310 120.600 2.710 RESID 3 (Q): HA 4.065 4.065 3.943 0.122 RESID 3 (Q): CA 52.373 52.373 57.399 -5.026 RESID 3 (Q): CB 26.893 26.893 27.639 -0.746 RESID 3 (Q): H 8.118 8.118 8.873 -0.755 RESID 4 (R): N 122.402 122.402 117.242 5.160 RESID 4 (R): HA 3.910 3.910 4.281 -0.371 RESID 4 (R): CA 53.443 53.443 57.776 -4.333 RESID 4 (R): CB 27.499 27.499 30.563 -3.064 RESID 4 (R): H 8.098 8.098 8.098 0.000 RESID 5 (R): N 122.488 122.488 117.853 4.635 RESID 5 (R): HA 4.111 4.111 4.595 -0.484 RESID 5 (R): CA 53.346 53.346 55.563 -2.217 RESID 5 (R): CB 27.801 27.801 30.063 -2.262 RESID 5 (R): H 8.364 8.364 8.019 0.345 RESID 6 (Q): N 121.989 121.989 119.827 2.162 RESID 6 (Q): HA 4.154 4.154 4.131 0.023 RESID 6 (Q): CA 53.021 53.021 58.752 -5.731 RESID 6 (Q): CB 26.591 26.591 27.703 -1.112 RESID 6 (Q): H 8.376 8.376 8.182 0.194 RESID 7 (R): N 123.118 123.118 118.456 4.662 RESID 7 (R): HA 4.186 4.186 4.143 0.043 RESID 7 (R): CA 53.021 53.021 58.200 -5.179 RESID 7 (R): CB 27.726 27.726 30.090 -2.364 RESID 7 (R): H 8.431 8.431 8.432 -0.001 RESID 8 (R): N 122.922 122.922 116.912 6.010 RESID 8 (R): HA 4.171 4.171 4.381 -0.210 RESID 8 (R): CA 53.378 53.378 56.775 -3.397 RESID 8 (R): CB 27.726 27.726 31.451 -3.725 RESID 8 (R): H 8.492 8.492 7.799 0.693 RESID 9 (G): N 110.866 110.866 105.259 5.607 RESID 9 (G): CA 42.612 42.612 44.969 -2.357 RESID 9 (G): H 8.539 8.539 8.065 0.474 RESID 10 (E): N 120.279 120.279 119.212 1.067 RESID 10 (E): HA 4.156 4.156 4.543 -0.387 RESID 10 (E): CA 53.540 53.540 55.772 -2.232 RESID 10 (E): CB 27.196 27.196 31.404 -4.208 RESID 10 (E): H 8.195 8.195 7.996 0.199 RESID 11 (E): N 120.899 120.899 117.985 2.914 RESID 11 (E): HA 4.099 4.099 3.967 0.132 RESID 11 (E): CA 53.832 53.832 58.953 -5.121 RESID 11 (E): CB 26.742 26.742 29.202 -2.460 RESID 11 (E): H 8.245 8.245 7.955 0.290 RESID 12 (R): N 122.019 122.019 119.739 2.280 RESID 12 (R): HA 4.186 4.186 4.589 -0.403 RESID 12 (R): CA 52.989 52.989 54.336 -1.347 RESID 12 (R): CB 27.272 27.272 32.492 -5.220 RESID 12 (R): H 8.250 8.250 8.141 0.109 RESID 13 (K): N 122.805 122.805 122.516 0.289 RESID 13 (K): HA 4.163 4.163 4.163 -0.000 RESID 13 (K): CA 53.021 53.021 57.484 -4.463 RESID 13 (K): CB 29.995 29.995 32.395 -2.400 RESID 13 (K): H 8.240 8.240 8.574 -0.334 RESID 14 (A): N 126.590 126.590 129.194 -2.604 RESID 14 (A): HA 4.413 4.413 4.846 -0.433 RESID 14 (A): CA 47.671 47.671 50.568 -2.897 RESID 14 (A): CB 15.016 15.016 19.427 -4.411 RESID 14 (A): H 8.250 8.250 8.375 -0.125 N HA C CA CB H RESID 3 (Q): 2.710 0.122 ----- -5.026 -0.746 -0.755 RESID 4 (R): 5.160 -0.371 ----- -4.333 -3.064 0.000 RESID 5 (R): 4.635 -0.484 ----- -2.217 -2.262 0.345 RESID 6 (Q): 2.162 0.023 ----- -5.731 -1.112 0.194 RESID 7 (R): 4.662 0.043 ----- -5.179 -2.364 -0.001 RESID 8 (R): 6.010 -0.210 ----- -3.397 -3.725 0.693 RESID 9 (G): 5.607 ----- ----- -2.357 ----- 0.474 RESID 10 (E): 1.067 -0.387 ----- -2.232 -4.208 0.199 RESID 11 (E): 2.914 0.132 ----- -5.121 -2.460 0.290 RESID 12 (R): 2.280 -0.403 ----- -1.347 -5.220 0.109 RESID 13 (K): 0.289 -0.000 ----- -4.463 -2.400 -0.334 RESID 14 (A): -2.604 -0.433 ----- -2.897 -4.411 -0.125 DATA CS_STAT_INFO N RMS: 3.643 ppm Count: 13 Average Difference: -2.776 +/- 2.456 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 12 Average Difference: 0.186 +/- 0.235 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: 3.850 ppm Count: 13 Average Difference: 3.591 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 3.271 ppm Count: 12 Average Difference: 3.002 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 13 Average Difference: -0.135 +/- 0.398 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.724 124.724 122.830 1.894 RESID 2 (W): HA 4.552 4.552 4.799 -0.247 RESID 2 (W): CA 54.432 54.432 55.899 -1.467 RESID 2 (W): CB 26.515 26.515 29.506 -2.991 RESID 2 (W): H 8.683 8.683 7.803 0.879 RESID 3 (Q): N 123.310 123.310 115.304 8.006 RESID 3 (Q): HA 4.065 4.065 3.901 0.164 RESID 3 (Q): CA 52.373 52.373 57.160 -4.787 RESID 3 (Q): CB 26.893 26.893 26.936 -0.043 RESID 3 (Q): H 8.118 8.118 8.682 -0.564 RESID 4 (R): N 122.402 122.402 117.706 4.696 RESID 4 (R): HA 3.910 3.910 4.250 -0.340 RESID 4 (R): CA 53.443 53.443 58.324 -4.880 RESID 4 (R): CB 27.499 27.499 30.494 -2.995 RESID 4 (R): H 8.098 8.098 8.072 0.026 RESID 5 (R): N 122.488 122.488 118.612 3.876 RESID 5 (R): HA 4.111 4.111 4.532 -0.421 RESID 5 (R): CA 53.346 53.346 56.509 -3.163 RESID 5 (R): CB 27.801 27.801 30.779 -2.978 RESID 5 (R): H 8.364 8.364 8.004 0.360 RESID 6 (Q): N 121.989 121.989 119.478 2.511 RESID 6 (Q): HA 4.154 4.154 4.314 -0.160 RESID 6 (Q): CA 53.021 53.021 59.009 -5.988 RESID 6 (Q): CB 26.591 26.591 28.514 -1.923 RESID 6 (Q): H 8.376 8.376 7.911 0.465 RESID 7 (R): N 123.118 123.118 116.818 6.300 RESID 7 (R): HA 4.186 4.186 4.185 0.001 RESID 7 (R): CA 53.021 53.021 58.074 -5.053 RESID 7 (R): CB 27.726 27.726 30.175 -2.449 RESID 7 (R): H 8.431 8.431 8.223 0.208 RESID 8 (R): N 122.922 122.922 117.359 5.563 RESID 8 (R): HA 4.171 4.171 4.382 -0.211 RESID 8 (R): CA 53.378 53.378 56.860 -3.482 RESID 8 (R): CB 27.726 27.726 31.507 -3.781 RESID 8 (R): H 8.492 8.492 7.910 0.582 RESID 9 (G): N 110.866 110.866 105.350 5.516 RESID 9 (G): CA 42.612 42.612 44.972 -2.360 RESID 9 (G): H 8.539 8.539 8.224 0.315 RESID 10 (E): N 120.279 120.279 119.389 0.890 RESID 10 (E): HA 4.156 4.156 4.606 -0.450 RESID 10 (E): CA 53.540 53.540 55.696 -2.156 RESID 10 (E): CB 27.196 27.196 30.876 -3.680 RESID 10 (E): H 8.195 8.195 7.954 0.241 RESID 11 (E): N 120.899 120.899 116.421 4.478 RESID 11 (E): HA 4.099 4.099 3.950 0.149 RESID 11 (E): CA 53.832 53.832 59.267 -5.435 RESID 11 (E): CB 26.742 26.742 28.211 -1.469 RESID 11 (E): H 8.245 8.245 8.096 0.149 RESID 12 (R): N 122.019 122.019 119.132 2.887 RESID 12 (R): HA 4.186 4.186 4.548 -0.362 RESID 12 (R): CA 52.989 52.989 54.515 -1.526 RESID 12 (R): CB 27.272 27.272 34.032 -6.760 RESID 12 (R): H 8.250 8.250 8.291 -0.041 RESID 13 (K): N 122.805 122.805 122.139 0.666 RESID 13 (K): HA 4.163 4.163 4.200 -0.037 RESID 13 (K): CA 53.021 53.021 57.145 -4.124 RESID 13 (K): CB 29.995 29.995 32.290 -2.295 RESID 13 (K): H 8.240 8.240 8.567 -0.327 RESID 14 (A): N 126.590 126.590 127.556 -0.966 RESID 14 (A): HA 4.413 4.413 4.794 -0.381 RESID 14 (A): CA 47.671 47.671 50.515 -2.844 RESID 14 (A): CB 15.016 15.016 19.415 -4.399 RESID 14 (A): H 8.250 8.250 8.404 -0.154 N HA C CA CB H RESID 3 (Q): 8.006 0.164 ----- -4.787 -0.043 -0.564 RESID 4 (R): 4.696 -0.340 ----- -4.880 -2.995 0.026 RESID 5 (R): 3.876 -0.421 ----- -3.163 -2.978 0.360 RESID 6 (Q): 2.511 -0.160 ----- -5.988 -1.923 0.465 RESID 7 (R): 6.300 0.001 ----- -5.053 -2.449 0.208 RESID 8 (R): 5.563 -0.211 ----- -3.482 -3.781 0.582 RESID 9 (G): 5.516 ----- ----- -2.360 ----- 0.315 RESID 10 (E): 0.890 -0.450 ----- -2.156 -3.680 0.241 RESID 11 (E): 4.478 0.149 ----- -5.435 -1.469 0.149 RESID 12 (R): 2.887 -0.362 ----- -1.526 -6.760 -0.041 RESID 13 (K): 0.666 -0.037 ----- -4.124 -2.295 -0.327 RESID 14 (A): -0.966 -0.381 ----- -2.844 -4.399 -0.154 DATA CS_STAT_INFO N RMS: 4.321 ppm Count: 13 Average Difference: -3.563 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 12 Average Difference: 0.191 +/- 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: 3.918 ppm Count: 13 Average Difference: 3.636 +/- 1.520 ppm DATA CS_STAT_INFO CB RMS: 3.376 ppm Count: 12 Average Difference: 2.980 +/- 1.657 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 13 Average Difference: -0.165 +/- 0.385 ppm