For BMRB entry 19250: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.599 -0.159 RESID 3 (T): HA 4.630 4.630 4.457 0.173 RESID 3 (T): H 7.820 7.820 7.597 0.223 RESID 4 (P): HA 4.440 4.440 4.695 -0.255 RESID 5 (M): HA 4.500 4.500 4.728 -0.228 RESID 5 (M): H 7.930 7.930 8.354 -0.424 RESID 6 (V): HA 4.130 4.130 4.494 -0.364 RESID 6 (V): H 8.350 8.350 7.985 0.365 RESID 7 (G): H 7.210 7.210 8.324 -1.114 RESID 8 (L): HA 4.460 4.460 3.950 0.510 RESID 9 (D): HA 4.450 4.450 4.498 -0.048 RESID 9 (D): H 8.020 8.020 8.136 -0.116 RESID 10 (S): HA 4.220 4.220 4.298 -0.078 RESID 10 (S): H 7.330 7.330 8.228 -0.898 RESID 11 (V): HA 4.030 4.030 4.072 -0.042 RESID 11 (V): H 8.370 8.370 7.794 0.576 RESID 12 (S): HA 4.210 4.210 4.569 -0.359 RESID 12 (S): H 7.370 7.370 8.261 -0.891 RESID 13 (G): H 8.150 8.150 8.371 -0.221 RESID 14 (Q): HA 4.340 4.340 4.459 -0.119 RESID 15 (Y): HA 4.890 4.890 4.721 0.169 RESID 15 (Y): H 7.180 7.180 8.058 -0.878 RESID 16 (W): HA 4.440 4.440 4.594 -0.154 RESID 16 (W): H 8.190 8.190 7.532 0.658 RESID 17 (D): HA 4.500 4.500 4.464 0.036 RESID 17 (D): H 7.560 7.560 7.575 -0.015 RESID 18 (Q): HA 3.950 3.950 3.996 -0.046 RESID 18 (Q): H 7.620 7.620 6.987 0.633 RESID 19 (H): HA 4.540 4.540 4.386 0.154 RESID 19 (H): H 8.090 8.090 7.962 0.128 RESID 20 (A): HA 4.480 4.480 4.292 0.188 RESID 20 (A): H 8.230 8.230 9.402 -1.172 RESID 21 (P): HA 4.350 4.350 4.534 -0.184 RESID 22 (L): HA 4.250 4.250 4.693 -0.443 RESID 22 (L): H 7.890 7.890 8.102 -0.212 RESID 23 (A): HA 4.260 4.260 4.795 -0.535 RESID 23 (A): H 7.880 7.880 8.641 -0.761 N HA C CA CB H RESID 3 (T): ----- 0.173 ----- ----- ----- 0.223 RESID 4 (P): ----- -0.255 ----- ----- ----- ----- RESID 5 (M): ----- -0.228 ----- ----- ----- -0.424 RESID 6 (V): ----- -0.364 ----- ----- ----- 0.365 RESID 7 (G): ----- ----- ----- ----- ----- -1.114 RESID 8 (L): ----- 0.510 ----- ----- ----- ----- RESID 9 (D): ----- -0.048 ----- ----- ----- -0.116 RESID 10 (S): ----- -0.078 ----- ----- ----- -0.898 RESID 11 (V): ----- -0.042 ----- ----- ----- 0.576 RESID 12 (S): ----- -0.359 ----- ----- ----- -0.891 RESID 13 (G): ----- ----- ----- ----- ----- -0.221 RESID 14 (Q): ----- -0.119 ----- ----- ----- ----- RESID 15 (Y): ----- 0.169 ----- ----- ----- -0.878 RESID 16 (W): ----- -0.154 ----- ----- ----- 0.658 RESID 17 (D): ----- 0.036 ----- ----- ----- -0.015 RESID 18 (Q): ----- -0.046 ----- ----- ----- 0.633 RESID 19 (H): ----- 0.154 ----- ----- ----- 0.128 RESID 20 (A): ----- 0.188 ----- ----- ----- -1.172 RESID 21 (P): ----- -0.184 ----- ----- ----- ----- RESID 22 (L): ----- -0.443 ----- ----- ----- -0.212 RESID 23 (A): ----- -0.535 ----- ----- ----- -0.761 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 24 Average Difference: 0.051 +/- 0.284 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 17 Average Difference: 0.242 +/- 0.623 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.566 -0.126 RESID 3 (T): HA 4.630 4.630 4.742 -0.112 RESID 3 (T): H 7.820 7.820 8.009 -0.189 RESID 4 (P): HA 4.440 4.440 4.542 -0.102 RESID 5 (M): HA 4.500 4.500 4.429 0.071 RESID 5 (M): H 7.930 7.930 7.472 0.458 RESID 6 (V): HA 4.130 4.130 4.520 -0.390 RESID 6 (V): H 8.350 8.350 7.852 0.498 RESID 7 (G): H 7.210 7.210 8.474 -1.264 RESID 8 (L): HA 4.460 4.460 3.834 0.626 RESID 9 (D): HA 4.450 4.450 4.708 -0.258 RESID 9 (D): H 8.020 8.020 8.129 -0.109 RESID 10 (S): HA 4.220 4.220 4.204 0.016 RESID 10 (S): H 7.330 7.330 8.649 -1.319 RESID 11 (V): HA 4.030 4.030 4.199 -0.169 RESID 11 (V): H 8.370 8.370 7.949 0.421 RESID 12 (S): HA 4.210 4.210 4.665 -0.455 RESID 12 (S): H 7.370 7.370 7.773 -0.403 RESID 13 (G): H 8.150 8.150 8.744 -0.594 RESID 14 (Q): HA 4.340 4.340 4.491 -0.151 RESID 15 (Y): HA 4.890 4.890 4.714 0.176 RESID 15 (Y): H 7.180 7.180 8.724 -1.544 RESID 16 (W): HA 4.440 4.440 4.478 -0.038 RESID 16 (W): H 8.190 8.190 8.511 -0.321 RESID 17 (D): HA 4.500 4.500 4.432 0.068 RESID 17 (D): H 7.560 7.560 8.758 -1.198 RESID 18 (Q): HA 3.950 3.950 4.003 -0.053 RESID 18 (Q): H 7.620 7.620 6.979 0.641 RESID 19 (H): HA 4.540 4.540 4.551 -0.011 RESID 19 (H): H 8.090 8.090 8.855 -0.765 RESID 20 (A): HA 4.480 4.480 4.527 -0.047 RESID 20 (A): H 8.230 8.230 7.545 0.685 RESID 21 (P): HA 4.350 4.350 4.408 -0.058 RESID 22 (L): HA 4.250 4.250 4.659 -0.409 RESID 22 (L): H 7.890 7.890 7.324 0.566 RESID 23 (A): HA 4.260 4.260 4.522 -0.262 RESID 23 (A): H 7.880 7.880 8.441 -0.561 N HA C CA CB H RESID 3 (T): ----- -0.112 ----- ----- ----- -0.189 RESID 4 (P): ----- -0.102 ----- ----- ----- ----- RESID 5 (M): ----- 0.071 ----- ----- ----- 0.458 RESID 6 (V): ----- -0.390 ----- ----- ----- 0.498 RESID 7 (G): ----- ----- ----- ----- ----- -1.264 RESID 8 (L): ----- 0.626 ----- ----- ----- ----- RESID 9 (D): ----- -0.258 ----- ----- ----- -0.109 RESID 10 (S): ----- 0.016 ----- ----- ----- -1.319 RESID 11 (V): ----- -0.169 ----- ----- ----- 0.421 RESID 12 (S): ----- -0.455 ----- ----- ----- -0.403 RESID 13 (G): ----- ----- ----- ----- ----- -0.594 RESID 14 (Q): ----- -0.151 ----- ----- ----- ----- RESID 15 (Y): ----- 0.176 ----- ----- ----- -1.544 RESID 16 (W): ----- -0.038 ----- ----- ----- -0.321 RESID 17 (D): ----- 0.068 ----- ----- ----- -1.198 RESID 18 (Q): ----- -0.053 ----- ----- ----- 0.641 RESID 19 (H): ----- -0.011 ----- ----- ----- -0.765 RESID 20 (A): ----- -0.047 ----- ----- ----- 0.685 RESID 21 (P): ----- -0.058 ----- ----- ----- ----- RESID 22 (L): ----- -0.409 ----- ----- ----- 0.566 RESID 23 (A): ----- -0.262 ----- ----- ----- -0.561 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 24 Average Difference: 0.087 +/- 0.225 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.788 ppm Count: 17 Average Difference: 0.294 +/- 0.754 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.515 -0.075 RESID 3 (T): HA 4.630 4.630 4.705 -0.075 RESID 3 (T): H 7.820 7.820 7.796 0.024 RESID 4 (P): HA 4.440 4.440 4.567 -0.127 RESID 5 (M): HA 4.500 4.500 4.394 0.106 RESID 5 (M): H 7.930 7.930 7.467 0.463 RESID 6 (V): HA 4.130 4.130 4.501 -0.371 RESID 6 (V): H 8.350 8.350 8.060 0.290 RESID 7 (G): H 7.210 7.210 8.589 -1.379 RESID 8 (L): HA 4.460 4.460 3.823 0.637 RESID 9 (D): HA 4.450 4.450 4.702 -0.252 RESID 9 (D): H 8.020 8.020 8.120 -0.100 RESID 10 (S): HA 4.220 4.220 4.284 -0.064 RESID 10 (S): H 7.330 7.330 8.657 -1.327 RESID 11 (V): HA 4.030 4.030 4.213 -0.183 RESID 11 (V): H 8.370 8.370 8.068 0.302 RESID 12 (S): HA 4.210 4.210 4.611 -0.401 RESID 12 (S): H 7.370 7.370 7.794 -0.424 RESID 13 (G): H 8.150 8.150 9.066 -0.916 RESID 14 (Q): HA 4.340 4.340 4.492 -0.152 RESID 15 (Y): HA 4.890 4.890 4.776 0.114 RESID 15 (Y): H 7.180 7.180 8.681 -1.501 RESID 16 (W): HA 4.440 4.440 4.502 -0.062 RESID 16 (W): H 8.190 8.190 8.378 -0.188 RESID 17 (D): HA 4.500 4.500 4.704 -0.204 RESID 17 (D): H 7.560 7.560 8.402 -0.842 RESID 18 (Q): HA 3.950 3.950 4.131 -0.181 RESID 18 (Q): H 7.620 7.620 7.300 0.320 RESID 19 (H): HA 4.540 4.540 4.407 0.133 RESID 19 (H): H 8.090 8.090 8.849 -0.759 RESID 20 (A): HA 4.480 4.480 4.507 -0.027 RESID 20 (A): H 8.230 8.230 7.690 0.540 RESID 21 (P): HA 4.350 4.350 4.487 -0.137 RESID 22 (L): HA 4.250 4.250 4.611 -0.361 RESID 22 (L): H 7.890 7.890 7.344 0.546 RESID 23 (A): HA 4.260 4.260 4.533 -0.273 RESID 23 (A): H 7.880 7.880 8.121 -0.241 N HA C CA CB H RESID 3 (T): ----- -0.075 ----- ----- ----- 0.024 RESID 4 (P): ----- -0.127 ----- ----- ----- ----- RESID 5 (M): ----- 0.106 ----- ----- ----- 0.463 RESID 6 (V): ----- -0.371 ----- ----- ----- 0.290 RESID 7 (G): ----- ----- ----- ----- ----- -1.379 RESID 8 (L): ----- 0.637 ----- ----- ----- ----- RESID 9 (D): ----- -0.252 ----- ----- ----- -0.100 RESID 10 (S): ----- -0.064 ----- ----- ----- -1.327 RESID 11 (V): ----- -0.183 ----- ----- ----- 0.302 RESID 12 (S): ----- -0.401 ----- ----- ----- -0.424 RESID 13 (G): ----- ----- ----- ----- ----- -0.916 RESID 14 (Q): ----- -0.152 ----- ----- ----- ----- RESID 15 (Y): ----- 0.114 ----- ----- ----- -1.501 RESID 16 (W): ----- -0.062 ----- ----- ----- -0.188 RESID 17 (D): ----- -0.204 ----- ----- ----- -0.842 RESID 18 (Q): ----- -0.181 ----- ----- ----- 0.320 RESID 19 (H): ----- 0.133 ----- ----- ----- -0.759 RESID 20 (A): ----- -0.027 ----- ----- ----- 0.540 RESID 21 (P): ----- -0.137 ----- ----- ----- ----- RESID 22 (L): ----- -0.361 ----- ----- ----- 0.546 RESID 23 (A): ----- -0.273 ----- ----- ----- -0.241 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 24 Average Difference: 0.104 +/- 0.219 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 17 Average Difference: 0.305 +/- 0.699 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.886 -0.446 RESID 3 (T): HA 4.630 4.630 4.934 -0.304 RESID 3 (T): H 7.820 7.820 7.910 -0.090 RESID 4 (P): HA 4.440 4.440 4.535 -0.095 RESID 5 (M): HA 4.500 4.500 4.652 -0.152 RESID 5 (M): H 7.930 7.930 7.485 0.445 RESID 6 (V): HA 4.130 4.130 4.685 -0.555 RESID 6 (V): H 8.350 8.350 7.891 0.459 RESID 7 (G): H 7.210 7.210 8.741 -1.531 RESID 8 (L): HA 4.460 4.460 3.953 0.507 RESID 9 (D): HA 4.450 4.450 4.663 -0.213 RESID 9 (D): H 8.020 8.020 7.958 0.062 RESID 10 (S): HA 4.220 4.220 4.253 -0.034 RESID 10 (S): H 7.330 7.330 9.464 -2.134 RESID 11 (V): HA 4.030 4.030 4.236 -0.206 RESID 11 (V): H 8.370 8.370 7.666 0.704 RESID 12 (S): HA 4.210 4.210 4.637 -0.427 RESID 12 (S): H 7.370 7.370 8.763 -1.393 RESID 13 (G): H 8.150 8.150 8.663 -0.513 RESID 14 (Q): HA 4.340 4.340 3.803 0.537 RESID 15 (Y): HA 4.890 4.890 4.962 -0.072 RESID 15 (Y): H 7.180 7.180 7.902 -0.722 RESID 16 (W): HA 4.440 4.440 4.307 0.133 RESID 16 (W): H 8.190 8.190 7.516 0.674 RESID 17 (D): HA 4.500 4.500 4.640 -0.140 RESID 17 (D): H 7.560 7.560 8.023 -0.463 RESID 18 (Q): HA 3.950 3.950 4.234 -0.284 RESID 18 (Q): H 7.620 7.620 7.362 0.258 RESID 19 (H): HA 4.540 4.540 4.283 0.257 RESID 19 (H): H 8.090 8.090 8.333 -0.243 RESID 20 (A): HA 4.480 4.480 4.458 0.022 RESID 20 (A): H 8.230 8.230 8.060 0.170 RESID 21 (P): HA 4.350 4.350 4.449 -0.100 RESID 22 (L): HA 4.250 4.250 4.698 -0.448 RESID 22 (L): H 7.890 7.890 8.103 -0.213 RESID 23 (A): HA 4.260 4.260 4.512 -0.252 RESID 23 (A): H 7.880 7.880 7.871 0.009 N HA C CA CB H RESID 3 (T): ----- -0.304 ----- ----- ----- -0.090 RESID 4 (P): ----- -0.095 ----- ----- ----- ----- RESID 5 (M): ----- -0.152 ----- ----- ----- 0.445 RESID 6 (V): ----- -0.555 ----- ----- ----- 0.459 RESID 7 (G): ----- ----- ----- ----- ----- -1.531 RESID 8 (L): ----- 0.507 ----- ----- ----- ----- RESID 9 (D): ----- -0.213 ----- ----- ----- 0.062 RESID 10 (S): ----- -0.034 ----- ----- ----- -2.134 RESID 11 (V): ----- -0.206 ----- ----- ----- 0.704 RESID 12 (S): ----- -0.427 ----- ----- ----- -1.393 RESID 13 (G): ----- ----- ----- ----- ----- -0.513 RESID 14 (Q): ----- 0.537 ----- ----- ----- ----- RESID 15 (Y): ----- -0.072 ----- ----- ----- -0.722 RESID 16 (W): ----- 0.133 ----- ----- ----- 0.674 RESID 17 (D): ----- -0.140 ----- ----- ----- -0.463 RESID 18 (Q): ----- -0.284 ----- ----- ----- 0.258 RESID 19 (H): ----- 0.257 ----- ----- ----- -0.243 RESID 20 (A): ----- 0.022 ----- ----- ----- 0.170 RESID 21 (P): ----- -0.100 ----- ----- ----- ----- RESID 22 (L): ----- -0.448 ----- ----- ----- -0.213 RESID 23 (A): ----- -0.252 ----- ----- ----- 0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 24 Average Difference: 0.061 +/- 0.333 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.819 ppm Count: 17 Average Difference: 0.266 +/- 0.799 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.586 -0.146 RESID 3 (T): HA 4.630 4.630 4.760 -0.130 RESID 3 (T): H 7.820 7.820 8.144 -0.324 RESID 4 (P): HA 4.440 4.440 4.600 -0.160 RESID 5 (M): HA 4.500 4.500 4.358 0.142 RESID 5 (M): H 7.930 7.930 7.799 0.131 RESID 6 (V): HA 4.130 4.130 4.472 -0.342 RESID 6 (V): H 8.350 8.350 7.934 0.416 RESID 7 (G): H 7.210 7.210 8.536 -1.326 RESID 8 (L): HA 4.460 4.460 3.796 0.664 RESID 9 (D): HA 4.450 4.450 4.732 -0.282 RESID 9 (D): H 8.020 8.020 8.010 0.010 RESID 10 (S): HA 4.220 4.220 4.134 0.086 RESID 10 (S): H 7.330 7.330 8.464 -1.134 RESID 11 (V): HA 4.030 4.030 4.158 -0.128 RESID 11 (V): H 8.370 8.370 8.043 0.327 RESID 12 (S): HA 4.210 4.210 4.602 -0.392 RESID 12 (S): H 7.370 7.370 7.761 -0.391 RESID 13 (G): H 8.150 8.150 9.119 -0.969 RESID 14 (Q): HA 4.340 4.340 4.452 -0.112 RESID 15 (Y): HA 4.890 4.890 4.709 0.181 RESID 15 (Y): H 7.180 7.180 8.606 -1.426 RESID 16 (W): HA 4.440 4.440 4.439 0.001 RESID 16 (W): H 8.190 8.190 8.717 -0.527 RESID 17 (D): HA 4.500 4.500 4.474 0.026 RESID 17 (D): H 7.560 7.560 8.664 -1.104 RESID 18 (Q): HA 3.950 3.950 4.047 -0.097 RESID 18 (Q): H 7.620 7.620 6.887 0.733 RESID 19 (H): HA 4.540 4.540 4.463 0.077 RESID 19 (H): H 8.090 8.090 8.820 -0.730 RESID 20 (A): HA 4.480 4.480 4.587 -0.107 RESID 20 (A): H 8.230 8.230 7.816 0.414 RESID 21 (P): HA 4.350 4.350 4.406 -0.056 RESID 22 (L): HA 4.250 4.250 4.476 -0.226 RESID 22 (L): H 7.890 7.890 7.371 0.519 RESID 23 (A): HA 4.260 4.260 4.611 -0.351 RESID 23 (A): H 7.880 7.880 8.277 -0.397 N HA C CA CB H RESID 3 (T): ----- -0.130 ----- ----- ----- -0.324 RESID 4 (P): ----- -0.160 ----- ----- ----- ----- RESID 5 (M): ----- 0.142 ----- ----- ----- 0.131 RESID 6 (V): ----- -0.342 ----- ----- ----- 0.416 RESID 7 (G): ----- ----- ----- ----- ----- -1.326 RESID 8 (L): ----- 0.664 ----- ----- ----- ----- RESID 9 (D): ----- -0.282 ----- ----- ----- 0.010 RESID 10 (S): ----- 0.086 ----- ----- ----- -1.134 RESID 11 (V): ----- -0.128 ----- ----- ----- 0.327 RESID 12 (S): ----- -0.392 ----- ----- ----- -0.391 RESID 13 (G): ----- ----- ----- ----- ----- -0.969 RESID 14 (Q): ----- -0.112 ----- ----- ----- ----- RESID 15 (Y): ----- 0.181 ----- ----- ----- -1.426 RESID 16 (W): ----- 0.001 ----- ----- ----- -0.527 RESID 17 (D): ----- 0.026 ----- ----- ----- -1.104 RESID 18 (Q): ----- -0.097 ----- ----- ----- 0.733 RESID 19 (H): ----- 0.077 ----- ----- ----- -0.730 RESID 20 (A): ----- -0.107 ----- ----- ----- 0.414 RESID 21 (P): ----- -0.056 ----- ----- ----- ----- RESID 22 (L): ----- -0.226 ----- ----- ----- 0.519 RESID 23 (A): ----- -0.351 ----- ----- ----- -0.397 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 24 Average Difference: 0.083 +/- 0.225 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.757 ppm Count: 17 Average Difference: 0.340 +/- 0.697 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.890 -0.450 RESID 3 (T): HA 4.630 4.630 4.574 0.056 RESID 3 (T): H 7.820 7.820 7.646 0.174 RESID 4 (P): HA 4.440 4.440 4.557 -0.117 RESID 5 (M): HA 4.500 4.500 4.519 -0.019 RESID 5 (M): H 7.930 7.930 7.708 0.222 RESID 6 (V): HA 4.130 4.130 4.833 -0.703 RESID 6 (V): H 8.350 8.350 7.882 0.468 RESID 7 (G): H 7.210 7.210 8.972 -1.762 RESID 8 (L): HA 4.460 4.460 3.908 0.552 RESID 9 (D): HA 4.450 4.450 4.616 -0.166 RESID 9 (D): H 8.020 8.020 8.098 -0.078 RESID 10 (S): HA 4.220 4.220 4.238 -0.018 RESID 10 (S): H 7.330 7.330 9.123 -1.793 RESID 11 (V): HA 4.030 4.030 4.161 -0.131 RESID 11 (V): H 8.370 8.370 7.553 0.817 RESID 12 (S): HA 4.210 4.210 4.609 -0.399 RESID 12 (S): H 7.370 7.370 7.899 -0.528 RESID 13 (G): H 8.150 8.150 8.743 -0.593 RESID 14 (Q): HA 4.340 4.340 3.714 0.626 RESID 15 (Y): HA 4.890 4.890 4.970 -0.080 RESID 15 (Y): H 7.180 7.180 7.787 -0.607 RESID 16 (W): HA 4.440 4.440 4.313 0.127 RESID 16 (W): H 8.190 8.190 7.709 0.481 RESID 17 (D): HA 4.500 4.500 4.634 -0.134 RESID 17 (D): H 7.560 7.560 7.902 -0.342 RESID 18 (Q): HA 3.950 3.950 3.697 0.253 RESID 18 (Q): H 7.620 7.620 7.416 0.204 RESID 19 (H): HA 4.540 4.540 4.327 0.213 RESID 19 (H): H 8.090 8.090 7.775 0.315 RESID 20 (A): HA 4.480 4.480 4.675 -0.195 RESID 20 (A): H 8.230 8.230 8.799 -0.569 RESID 21 (P): HA 4.350 4.350 4.606 -0.256 RESID 22 (L): HA 4.250 4.250 4.640 -0.390 RESID 22 (L): H 7.890 7.890 7.883 0.007 RESID 23 (A): HA 4.260 4.260 4.883 -0.623 RESID 23 (A): H 7.880 7.880 8.662 -0.782 N HA C CA CB H RESID 3 (T): ----- 0.056 ----- ----- ----- 0.174 RESID 4 (P): ----- -0.117 ----- ----- ----- ----- RESID 5 (M): ----- -0.019 ----- ----- ----- 0.222 RESID 6 (V): ----- -0.703 ----- ----- ----- 0.468 RESID 7 (G): ----- ----- ----- ----- ----- -1.762 RESID 8 (L): ----- 0.552 ----- ----- ----- ----- RESID 9 (D): ----- -0.166 ----- ----- ----- -0.078 RESID 10 (S): ----- -0.018 ----- ----- ----- -1.793 RESID 11 (V): ----- -0.131 ----- ----- ----- 0.817 RESID 12 (S): ----- -0.399 ----- ----- ----- -0.528 RESID 13 (G): ----- ----- ----- ----- ----- -0.593 RESID 14 (Q): ----- 0.626 ----- ----- ----- ----- RESID 15 (Y): ----- -0.080 ----- ----- ----- -0.607 RESID 16 (W): ----- 0.127 ----- ----- ----- 0.481 RESID 17 (D): ----- -0.134 ----- ----- ----- -0.342 RESID 18 (Q): ----- 0.253 ----- ----- ----- 0.204 RESID 19 (H): ----- 0.213 ----- ----- ----- 0.315 RESID 20 (A): ----- -0.195 ----- ----- ----- -0.569 RESID 21 (P): ----- -0.256 ----- ----- ----- ----- RESID 22 (L): ----- -0.390 ----- ----- ----- 0.007 RESID 23 (A): ----- -0.623 ----- ----- ----- -0.782 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 24 Average Difference: 0.048 +/- 0.367 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 17 Average Difference: 0.257 +/- 0.733 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.669 -0.229 RESID 3 (T): HA 4.630 4.630 4.643 -0.013 RESID 3 (T): H 7.820 7.820 7.755 0.065 RESID 4 (P): HA 4.440 4.440 4.621 -0.181 RESID 5 (M): HA 4.500 4.500 4.360 0.140 RESID 5 (M): H 7.930 7.930 7.566 0.364 RESID 6 (V): HA 4.130 4.130 4.374 -0.244 RESID 6 (V): H 8.350 8.350 8.015 0.335 RESID 7 (G): H 7.210 7.210 8.284 -1.074 RESID 8 (L): HA 4.460 4.460 3.682 0.778 RESID 9 (D): HA 4.450 4.450 4.477 -0.027 RESID 9 (D): H 8.020 8.020 8.387 -0.367 RESID 10 (S): HA 4.220 4.220 4.144 0.076 RESID 10 (S): H 7.330 7.330 8.659 -1.329 RESID 11 (V): HA 4.030 4.030 4.124 -0.094 RESID 11 (V): H 8.370 8.370 7.758 0.612 RESID 12 (S): HA 4.210 4.210 4.325 -0.115 RESID 12 (S): H 7.370 7.370 7.925 -0.555 RESID 13 (G): H 8.150 8.150 8.082 0.068 RESID 14 (Q): HA 4.340 4.340 4.497 -0.157 RESID 15 (Y): HA 4.890 4.890 4.836 0.054 RESID 15 (Y): H 7.180 7.180 8.445 -1.265 RESID 16 (W): HA 4.440 4.440 4.481 -0.041 RESID 16 (W): H 8.190 8.190 8.714 -0.524 RESID 17 (D): HA 4.500 4.500 4.663 -0.163 RESID 17 (D): H 7.560 7.560 8.231 -0.671 RESID 18 (Q): HA 3.950 3.950 4.082 -0.132 RESID 18 (Q): H 7.620 7.620 7.229 0.391 RESID 19 (H): HA 4.540 4.540 4.549 -0.009 RESID 19 (H): H 8.090 8.090 8.796 -0.706 RESID 20 (A): HA 4.480 4.480 4.607 -0.127 RESID 20 (A): H 8.230 8.230 8.111 0.119 RESID 21 (P): HA 4.350 4.350 4.440 -0.090 RESID 22 (L): HA 4.250 4.250 4.655 -0.405 RESID 22 (L): H 7.890 7.890 7.269 0.621 RESID 23 (A): HA 4.260 4.260 4.603 -0.343 RESID 23 (A): H 7.880 7.880 8.564 -0.684 N HA C CA CB H RESID 3 (T): ----- -0.013 ----- ----- ----- 0.065 RESID 4 (P): ----- -0.181 ----- ----- ----- ----- RESID 5 (M): ----- 0.140 ----- ----- ----- 0.364 RESID 6 (V): ----- -0.244 ----- ----- ----- 0.335 RESID 7 (G): ----- ----- ----- ----- ----- -1.074 RESID 8 (L): ----- 0.778 ----- ----- ----- ----- RESID 9 (D): ----- -0.027 ----- ----- ----- -0.367 RESID 10 (S): ----- 0.076 ----- ----- ----- -1.329 RESID 11 (V): ----- -0.094 ----- ----- ----- 0.612 RESID 12 (S): ----- -0.115 ----- ----- ----- -0.555 RESID 13 (G): ----- ----- ----- ----- ----- 0.068 RESID 14 (Q): ----- -0.157 ----- ----- ----- ----- RESID 15 (Y): ----- 0.054 ----- ----- ----- -1.265 RESID 16 (W): ----- -0.041 ----- ----- ----- -0.524 RESID 17 (D): ----- -0.163 ----- ----- ----- -0.671 RESID 18 (Q): ----- -0.132 ----- ----- ----- 0.391 RESID 19 (H): ----- -0.009 ----- ----- ----- -0.706 RESID 20 (A): ----- -0.127 ----- ----- ----- 0.119 RESID 21 (P): ----- -0.090 ----- ----- ----- ----- RESID 22 (L): ----- -0.405 ----- ----- ----- 0.621 RESID 23 (A): ----- -0.343 ----- ----- ----- -0.684 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 24 Average Difference: 0.058 +/- 0.266 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 17 Average Difference: 0.271 +/- 0.642 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.615 -0.175 RESID 3 (T): HA 4.630 4.630 4.746 -0.116 RESID 3 (T): H 7.820 7.820 7.852 -0.032 RESID 4 (P): HA 4.440 4.440 4.527 -0.087 RESID 5 (M): HA 4.500 4.500 4.495 0.005 RESID 5 (M): H 7.930 7.930 7.782 0.148 RESID 6 (V): HA 4.130 4.130 4.584 -0.454 RESID 6 (V): H 8.350 8.350 7.959 0.391 RESID 7 (G): H 7.210 7.210 8.361 -1.151 RESID 8 (L): HA 4.460 4.460 3.628 0.832 RESID 9 (D): HA 4.450 4.450 4.508 -0.058 RESID 9 (D): H 8.020 8.020 8.426 -0.406 RESID 10 (S): HA 4.220 4.220 4.151 0.069 RESID 10 (S): H 7.330 7.330 8.696 -1.366 RESID 11 (V): HA 4.030 4.030 4.096 -0.066 RESID 11 (V): H 8.370 8.370 7.640 0.730 RESID 12 (S): HA 4.210 4.210 4.394 -0.184 RESID 12 (S): H 7.370 7.370 8.137 -0.767 RESID 13 (G): H 8.150 8.150 8.362 -0.212 RESID 14 (Q): HA 4.340 4.340 4.532 -0.192 RESID 15 (Y): HA 4.890 4.890 4.801 0.089 RESID 15 (Y): H 7.180 7.180 8.528 -1.348 RESID 16 (W): HA 4.440 4.440 4.548 -0.108 RESID 16 (W): H 8.190 8.190 8.561 -0.371 RESID 17 (D): HA 4.500 4.500 4.584 -0.084 RESID 17 (D): H 7.560 7.560 8.568 -1.008 RESID 18 (Q): HA 3.950 3.950 4.129 -0.179 RESID 18 (Q): H 7.620 7.620 7.282 0.338 RESID 19 (H): HA 4.540 4.540 4.442 0.098 RESID 19 (H): H 8.090 8.090 8.831 -0.741 RESID 20 (A): HA 4.480 4.480 4.620 -0.140 RESID 20 (A): H 8.230 8.230 8.053 0.177 RESID 21 (P): HA 4.350 4.350 4.432 -0.082 RESID 22 (L): HA 4.250 4.250 4.577 -0.327 RESID 22 (L): H 7.890 7.890 7.253 0.637 RESID 23 (A): HA 4.260 4.260 4.569 -0.309 RESID 23 (A): H 7.880 7.880 8.431 -0.551 N HA C CA CB H RESID 3 (T): ----- -0.116 ----- ----- ----- -0.032 RESID 4 (P): ----- -0.087 ----- ----- ----- ----- RESID 5 (M): ----- 0.005 ----- ----- ----- 0.148 RESID 6 (V): ----- -0.454 ----- ----- ----- 0.391 RESID 7 (G): ----- ----- ----- ----- ----- -1.151 RESID 8 (L): ----- 0.832 ----- ----- ----- ----- RESID 9 (D): ----- -0.058 ----- ----- ----- -0.406 RESID 10 (S): ----- 0.069 ----- ----- ----- -1.366 RESID 11 (V): ----- -0.066 ----- ----- ----- 0.730 RESID 12 (S): ----- -0.184 ----- ----- ----- -0.767 RESID 13 (G): ----- ----- ----- ----- ----- -0.212 RESID 14 (Q): ----- -0.192 ----- ----- ----- ----- RESID 15 (Y): ----- 0.089 ----- ----- ----- -1.348 RESID 16 (W): ----- -0.108 ----- ----- ----- -0.371 RESID 17 (D): ----- -0.084 ----- ----- ----- -1.008 RESID 18 (Q): ----- -0.179 ----- ----- ----- 0.338 RESID 19 (H): ----- 0.098 ----- ----- ----- -0.741 RESID 20 (A): ----- -0.140 ----- ----- ----- 0.177 RESID 21 (P): ----- -0.082 ----- ----- ----- ----- RESID 22 (L): ----- -0.327 ----- ----- ----- 0.637 RESID 23 (A): ----- -0.309 ----- ----- ----- -0.551 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 24 Average Difference: 0.060 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 17 Average Difference: 0.325 +/- 0.674 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.567 -0.127 RESID 3 (T): HA 4.630 4.630 4.714 -0.084 RESID 3 (T): H 7.820 7.820 7.959 -0.139 RESID 4 (P): HA 4.440 4.440 4.651 -0.211 RESID 5 (M): HA 4.500 4.500 4.293 0.207 RESID 5 (M): H 7.930 7.930 7.590 0.340 RESID 6 (V): HA 4.130 4.130 4.291 -0.161 RESID 6 (V): H 8.350 8.350 8.366 -0.016 RESID 7 (G): H 7.210 7.210 7.839 -0.629 RESID 8 (L): HA 4.460 4.460 3.762 0.698 RESID 9 (D): HA 4.450 4.450 4.589 -0.139 RESID 9 (D): H 8.020 8.020 8.494 -0.474 RESID 10 (S): HA 4.220 4.220 4.151 0.069 RESID 10 (S): H 7.330 7.330 8.561 -1.231 RESID 11 (V): HA 4.030 4.030 4.218 -0.188 RESID 11 (V): H 8.370 8.370 7.857 0.513 RESID 12 (S): HA 4.210 4.210 4.385 -0.175 RESID 12 (S): H 7.370 7.370 7.552 -0.182 RESID 13 (G): H 8.150 8.150 8.029 0.121 RESID 14 (Q): HA 4.340 4.340 4.516 -0.176 RESID 15 (Y): HA 4.890 4.890 4.806 0.084 RESID 15 (Y): H 7.180 7.180 8.390 -1.210 RESID 16 (W): HA 4.440 4.440 4.414 0.026 RESID 16 (W): H 8.190 8.190 8.567 -0.377 RESID 17 (D): HA 4.500 4.500 4.464 0.036 RESID 17 (D): H 7.560 7.560 8.563 -1.003 RESID 18 (Q): HA 3.950 3.950 3.986 -0.036 RESID 18 (Q): H 7.620 7.620 7.477 0.143 RESID 19 (H): HA 4.540 4.540 4.477 0.063 RESID 19 (H): H 8.090 8.090 8.801 -0.711 RESID 20 (A): HA 4.480 4.480 4.630 -0.150 RESID 20 (A): H 8.230 8.230 8.129 0.101 RESID 21 (P): HA 4.350 4.350 4.492 -0.142 RESID 22 (L): HA 4.250 4.250 4.729 -0.479 RESID 22 (L): H 7.890 7.890 7.304 0.586 RESID 23 (A): HA 4.260 4.260 4.641 -0.381 RESID 23 (A): H 7.880 7.880 8.416 -0.536 N HA C CA CB H RESID 3 (T): ----- -0.084 ----- ----- ----- -0.139 RESID 4 (P): ----- -0.211 ----- ----- ----- ----- RESID 5 (M): ----- 0.207 ----- ----- ----- 0.340 RESID 6 (V): ----- -0.161 ----- ----- ----- -0.016 RESID 7 (G): ----- ----- ----- ----- ----- -0.629 RESID 8 (L): ----- 0.698 ----- ----- ----- ----- RESID 9 (D): ----- -0.139 ----- ----- ----- -0.474 RESID 10 (S): ----- 0.069 ----- ----- ----- -1.231 RESID 11 (V): ----- -0.188 ----- ----- ----- 0.513 RESID 12 (S): ----- -0.175 ----- ----- ----- -0.182 RESID 13 (G): ----- ----- ----- ----- ----- 0.121 RESID 14 (Q): ----- -0.176 ----- ----- ----- ----- RESID 15 (Y): ----- 0.084 ----- ----- ----- -1.210 RESID 16 (W): ----- 0.026 ----- ----- ----- -0.377 RESID 17 (D): ----- 0.036 ----- ----- ----- -1.003 RESID 18 (Q): ----- -0.036 ----- ----- ----- 0.143 RESID 19 (H): ----- 0.063 ----- ----- ----- -0.711 RESID 20 (A): ----- -0.150 ----- ----- ----- 0.101 RESID 21 (P): ----- -0.142 ----- ----- ----- ----- RESID 22 (L): ----- -0.479 ----- ----- ----- 0.586 RESID 23 (A): ----- -0.381 ----- ----- ----- -0.536 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 24 Average Difference: 0.070 +/- 0.279 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 17 Average Difference: 0.277 +/- 0.562 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.697 -0.257 RESID 3 (T): HA 4.630 4.630 4.825 -0.195 RESID 3 (T): H 7.820 7.820 7.783 0.037 RESID 4 (P): HA 4.440 4.440 4.557 -0.117 RESID 5 (M): HA 4.500 4.500 4.501 -0.001 RESID 5 (M): H 7.930 7.930 7.849 0.081 RESID 6 (V): HA 4.130 4.130 4.519 -0.389 RESID 6 (V): H 8.350 8.350 8.102 0.248 RESID 7 (G): H 7.210 7.210 8.331 -1.121 RESID 8 (L): HA 4.460 4.460 3.694 0.766 RESID 9 (D): HA 4.450 4.450 4.219 0.231 RESID 9 (D): H 8.020 8.020 8.476 -0.456 RESID 10 (S): HA 4.220 4.220 4.116 0.104 RESID 10 (S): H 7.330 7.330 8.839 -1.509 RESID 11 (V): HA 4.030 4.030 4.036 -0.006 RESID 11 (V): H 8.370 8.370 7.804 0.566 RESID 12 (S): HA 4.210 4.210 4.312 -0.102 RESID 12 (S): H 7.370 7.370 8.052 -0.682 RESID 13 (G): H 8.150 8.150 8.029 0.121 RESID 14 (Q): HA 4.340 4.340 4.511 -0.171 RESID 15 (Y): HA 4.890 4.890 4.542 0.348 RESID 15 (Y): H 7.180 7.180 8.639 -1.459 RESID 16 (W): HA 4.440 4.440 4.430 0.010 RESID 16 (W): H 8.190 8.190 8.065 0.125 RESID 17 (D): HA 4.500 4.500 4.535 -0.035 RESID 17 (D): H 7.560 7.560 8.535 -0.975 RESID 18 (Q): HA 3.950 3.950 4.089 -0.139 RESID 18 (Q): H 7.620 7.620 7.359 0.261 RESID 19 (H): HA 4.540 4.540 4.460 0.080 RESID 19 (H): H 8.090 8.090 8.803 -0.713 RESID 20 (A): HA 4.480 4.480 4.626 -0.146 RESID 20 (A): H 8.230 8.230 7.991 0.239 RESID 21 (P): HA 4.350 4.350 4.436 -0.086 RESID 22 (L): HA 4.250 4.250 4.568 -0.318 RESID 22 (L): H 7.890 7.890 7.328 0.562 RESID 23 (A): HA 4.260 4.260 4.641 -0.381 RESID 23 (A): H 7.880 7.880 8.409 -0.529 N HA C CA CB H RESID 3 (T): ----- -0.195 ----- ----- ----- 0.037 RESID 4 (P): ----- -0.117 ----- ----- ----- ----- RESID 5 (M): ----- -0.001 ----- ----- ----- 0.081 RESID 6 (V): ----- -0.389 ----- ----- ----- 0.248 RESID 7 (G): ----- ----- ----- ----- ----- -1.121 RESID 8 (L): ----- 0.766 ----- ----- ----- ----- RESID 9 (D): ----- 0.231 ----- ----- ----- -0.456 RESID 10 (S): ----- 0.104 ----- ----- ----- -1.509 RESID 11 (V): ----- -0.006 ----- ----- ----- 0.566 RESID 12 (S): ----- -0.102 ----- ----- ----- -0.682 RESID 13 (G): ----- ----- ----- ----- ----- 0.121 RESID 14 (Q): ----- -0.171 ----- ----- ----- ----- RESID 15 (Y): ----- 0.348 ----- ----- ----- -1.459 RESID 16 (W): ----- 0.010 ----- ----- ----- 0.125 RESID 17 (D): ----- -0.035 ----- ----- ----- -0.975 RESID 18 (Q): ----- -0.139 ----- ----- ----- 0.261 RESID 19 (H): ----- 0.080 ----- ----- ----- -0.713 RESID 20 (A): ----- -0.146 ----- ----- ----- 0.239 RESID 21 (P): ----- -0.086 ----- ----- ----- ----- RESID 22 (L): ----- -0.318 ----- ----- ----- 0.562 RESID 23 (A): ----- -0.381 ----- ----- ----- -0.529 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 24 Average Difference: 0.023 +/- 0.280 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 17 Average Difference: 0.306 +/- 0.677 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.759 -0.319 RESID 3 (T): HA 4.630 4.630 4.759 -0.129 RESID 3 (T): H 7.820 7.820 7.836 -0.016 RESID 4 (P): HA 4.440 4.440 4.586 -0.146 RESID 5 (M): HA 4.500 4.500 4.465 0.035 RESID 5 (M): H 7.930 7.930 7.852 0.078 RESID 6 (V): HA 4.130 4.130 4.518 -0.388 RESID 6 (V): H 8.350 8.350 8.378 -0.028 RESID 7 (G): H 7.210 7.210 8.494 -1.284 RESID 8 (L): HA 4.460 4.460 3.652 0.808 RESID 9 (D): HA 4.450 4.450 4.314 0.136 RESID 9 (D): H 8.020 8.020 8.292 -0.272 RESID 10 (S): HA 4.220 4.220 4.131 0.089 RESID 10 (S): H 7.330 7.330 8.780 -1.450 RESID 11 (V): HA 4.030 4.030 4.042 -0.012 RESID 11 (V): H 8.370 8.370 7.563 0.807 RESID 12 (S): HA 4.210 4.210 4.397 -0.187 RESID 12 (S): H 7.370 7.370 8.568 -1.198 RESID 13 (G): H 8.150 8.150 7.926 0.224 RESID 14 (Q): HA 4.340 4.340 4.527 -0.187 RESID 15 (Y): HA 4.890 4.890 4.535 0.355 RESID 15 (Y): H 7.180 7.180 8.682 -1.502 RESID 16 (W): HA 4.440 4.440 4.397 0.043 RESID 16 (W): H 8.190 8.190 8.010 0.180 RESID 17 (D): HA 4.500 4.500 4.672 -0.172 RESID 17 (D): H 7.560 7.560 7.793 -0.233 RESID 18 (Q): HA 3.950 3.950 4.157 -0.207 RESID 18 (Q): H 7.620 7.620 7.177 0.443 RESID 19 (H): HA 4.540 4.540 4.504 0.036 RESID 19 (H): H 8.090 8.090 8.792 -0.702 RESID 20 (A): HA 4.480 4.480 4.656 -0.176 RESID 20 (A): H 8.230 8.230 8.042 0.188 RESID 21 (P): HA 4.350 4.350 4.435 -0.085 RESID 22 (L): HA 4.250 4.250 4.531 -0.281 RESID 22 (L): H 7.890 7.890 7.275 0.615 RESID 23 (A): HA 4.260 4.260 4.492 -0.232 RESID 23 (A): H 7.880 7.880 8.273 -0.393 N HA C CA CB H RESID 3 (T): ----- -0.129 ----- ----- ----- -0.016 RESID 4 (P): ----- -0.146 ----- ----- ----- ----- RESID 5 (M): ----- 0.035 ----- ----- ----- 0.078 RESID 6 (V): ----- -0.388 ----- ----- ----- -0.028 RESID 7 (G): ----- ----- ----- ----- ----- -1.284 RESID 8 (L): ----- 0.808 ----- ----- ----- ----- RESID 9 (D): ----- 0.136 ----- ----- ----- -0.272 RESID 10 (S): ----- 0.089 ----- ----- ----- -1.450 RESID 11 (V): ----- -0.012 ----- ----- ----- 0.807 RESID 12 (S): ----- -0.187 ----- ----- ----- -1.198 RESID 13 (G): ----- ----- ----- ----- ----- 0.224 RESID 14 (Q): ----- -0.187 ----- ----- ----- ----- RESID 15 (Y): ----- 0.355 ----- ----- ----- -1.502 RESID 16 (W): ----- 0.043 ----- ----- ----- 0.180 RESID 17 (D): ----- -0.172 ----- ----- ----- -0.233 RESID 18 (Q): ----- -0.207 ----- ----- ----- 0.443 RESID 19 (H): ----- 0.036 ----- ----- ----- -0.702 RESID 20 (A): ----- -0.176 ----- ----- ----- 0.188 RESID 21 (P): ----- -0.085 ----- ----- ----- ----- RESID 22 (L): ----- -0.281 ----- ----- ----- 0.615 RESID 23 (A): ----- -0.232 ----- ----- ----- -0.393 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 24 Average Difference: 0.033 +/- 0.269 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 17 Average Difference: 0.267 +/- 0.723 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.615 -0.175 RESID 3 (T): HA 4.630 4.630 4.748 -0.118 RESID 3 (T): H 7.820 7.820 7.793 0.027 RESID 4 (P): HA 4.440 4.440 4.516 -0.076 RESID 5 (M): HA 4.500 4.500 4.520 -0.020 RESID 5 (M): H 7.930 7.930 7.506 0.424 RESID 6 (V): HA 4.130 4.130 4.558 -0.428 RESID 6 (V): H 8.350 8.350 8.003 0.347 RESID 7 (G): H 7.210 7.210 8.403 -1.193 RESID 8 (L): HA 4.460 4.460 3.666 0.794 RESID 9 (D): HA 4.450 4.450 4.510 -0.060 RESID 9 (D): H 8.020 8.020 8.410 -0.390 RESID 10 (S): HA 4.220 4.220 4.150 0.070 RESID 10 (S): H 7.330 7.330 8.685 -1.355 RESID 11 (V): HA 4.030 4.030 4.070 -0.040 RESID 11 (V): H 8.370 8.370 7.713 0.657 RESID 12 (S): HA 4.210 4.210 4.338 -0.128 RESID 12 (S): H 7.370 7.370 7.922 -0.552 RESID 13 (G): H 8.150 8.150 8.243 -0.093 RESID 14 (Q): HA 4.340 4.340 4.562 -0.222 RESID 15 (Y): HA 4.890 4.890 4.821 0.069 RESID 15 (Y): H 7.180 7.180 8.506 -1.326 RESID 16 (W): HA 4.440 4.440 4.491 -0.051 RESID 16 (W): H 8.190 8.190 8.095 0.095 RESID 17 (D): HA 4.500 4.500 4.545 -0.045 RESID 17 (D): H 7.560 7.560 8.535 -0.975 RESID 18 (Q): HA 3.950 3.950 4.116 -0.166 RESID 18 (Q): H 7.620 7.620 7.240 0.380 RESID 19 (H): HA 4.540 4.540 4.454 0.086 RESID 19 (H): H 8.090 8.090 8.821 -0.731 RESID 20 (A): HA 4.480 4.480 4.620 -0.140 RESID 20 (A): H 8.230 8.230 8.021 0.209 RESID 21 (P): HA 4.350 4.350 4.419 -0.069 RESID 22 (L): HA 4.250 4.250 4.575 -0.325 RESID 22 (L): H 7.890 7.890 7.268 0.622 RESID 23 (A): HA 4.260 4.260 4.556 -0.296 RESID 23 (A): H 7.880 7.880 8.512 -0.632 N HA C CA CB H RESID 3 (T): ----- -0.118 ----- ----- ----- 0.027 RESID 4 (P): ----- -0.076 ----- ----- ----- ----- RESID 5 (M): ----- -0.020 ----- ----- ----- 0.424 RESID 6 (V): ----- -0.428 ----- ----- ----- 0.347 RESID 7 (G): ----- ----- ----- ----- ----- -1.193 RESID 8 (L): ----- 0.794 ----- ----- ----- ----- RESID 9 (D): ----- -0.060 ----- ----- ----- -0.390 RESID 10 (S): ----- 0.070 ----- ----- ----- -1.355 RESID 11 (V): ----- -0.040 ----- ----- ----- 0.657 RESID 12 (S): ----- -0.128 ----- ----- ----- -0.552 RESID 13 (G): ----- ----- ----- ----- ----- -0.093 RESID 14 (Q): ----- -0.222 ----- ----- ----- ----- RESID 15 (Y): ----- 0.069 ----- ----- ----- -1.326 RESID 16 (W): ----- -0.051 ----- ----- ----- 0.095 RESID 17 (D): ----- -0.045 ----- ----- ----- -0.975 RESID 18 (Q): ----- -0.166 ----- ----- ----- 0.380 RESID 19 (H): ----- 0.086 ----- ----- ----- -0.731 RESID 20 (A): ----- -0.140 ----- ----- ----- 0.209 RESID 21 (P): ----- -0.069 ----- ----- ----- ----- RESID 22 (L): ----- -0.325 ----- ----- ----- 0.622 RESID 23 (A): ----- -0.296 ----- ----- ----- -0.632 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 24 Average Difference: 0.064 +/- 0.266 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 17 Average Difference: 0.264 +/- 0.685 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.870 -0.430 RESID 3 (T): HA 4.630 4.630 4.808 -0.178 RESID 3 (T): H 7.820 7.820 7.940 -0.120 RESID 4 (P): HA 4.440 4.440 4.569 -0.129 RESID 5 (M): HA 4.500 4.500 4.494 0.006 RESID 5 (M): H 7.930 7.930 7.683 0.247 RESID 6 (V): HA 4.130 4.130 4.590 -0.460 RESID 6 (V): H 8.350 8.350 8.115 0.235 RESID 7 (G): H 7.210 7.210 8.285 -1.075 RESID 8 (L): HA 4.460 4.460 3.798 0.662 RESID 9 (D): HA 4.450 4.450 4.385 0.065 RESID 9 (D): H 8.020 8.020 8.284 -0.264 RESID 10 (S): HA 4.220 4.220 4.180 0.040 RESID 10 (S): H 7.330 7.330 8.738 -1.408 RESID 11 (V): HA 4.030 4.030 4.092 -0.062 RESID 11 (V): H 8.370 8.370 7.711 0.659 RESID 12 (S): HA 4.210 4.210 4.431 -0.221 RESID 12 (S): H 7.370 7.370 8.393 -1.023 RESID 13 (G): H 8.150 8.150 8.047 0.103 RESID 14 (Q): HA 4.340 4.340 4.539 -0.199 RESID 15 (Y): HA 4.890 4.890 4.533 0.357 RESID 15 (Y): H 7.180 7.180 8.661 -1.481 RESID 16 (W): HA 4.440 4.440 4.461 -0.021 RESID 16 (W): H 8.190 8.190 8.098 0.092 RESID 17 (D): HA 4.500 4.500 4.665 -0.165 RESID 17 (D): H 7.560 7.560 8.271 -0.711 RESID 18 (Q): HA 3.950 3.950 4.127 -0.177 RESID 18 (Q): H 7.620 7.620 7.224 0.396 RESID 19 (H): HA 4.540 4.540 4.351 0.189 RESID 19 (H): H 8.090 8.090 9.181 -1.091 RESID 20 (A): HA 4.480 4.480 4.514 -0.034 RESID 20 (A): H 8.230 8.230 7.911 0.319 RESID 21 (P): HA 4.350 4.350 4.422 -0.072 RESID 22 (L): HA 4.250 4.250 4.620 -0.370 RESID 22 (L): H 7.890 7.890 7.264 0.626 RESID 23 (A): HA 4.260 4.260 4.454 -0.194 RESID 23 (A): H 7.880 7.880 8.324 -0.444 N HA C CA CB H RESID 3 (T): ----- -0.178 ----- ----- ----- -0.120 RESID 4 (P): ----- -0.129 ----- ----- ----- ----- RESID 5 (M): ----- 0.006 ----- ----- ----- 0.247 RESID 6 (V): ----- -0.460 ----- ----- ----- 0.235 RESID 7 (G): ----- ----- ----- ----- ----- -1.075 RESID 8 (L): ----- 0.662 ----- ----- ----- ----- RESID 9 (D): ----- 0.065 ----- ----- ----- -0.264 RESID 10 (S): ----- 0.040 ----- ----- ----- -1.408 RESID 11 (V): ----- -0.062 ----- ----- ----- 0.659 RESID 12 (S): ----- -0.221 ----- ----- ----- -1.023 RESID 13 (G): ----- ----- ----- ----- ----- 0.103 RESID 14 (Q): ----- -0.199 ----- ----- ----- ----- RESID 15 (Y): ----- 0.357 ----- ----- ----- -1.481 RESID 16 (W): ----- -0.021 ----- ----- ----- 0.092 RESID 17 (D): ----- -0.165 ----- ----- ----- -0.711 RESID 18 (Q): ----- -0.177 ----- ----- ----- 0.396 RESID 19 (H): ----- 0.189 ----- ----- ----- -1.091 RESID 20 (A): ----- -0.034 ----- ----- ----- 0.319 RESID 21 (P): ----- -0.072 ----- ----- ----- ----- RESID 22 (L): ----- -0.370 ----- ----- ----- 0.626 RESID 23 (A): ----- -0.194 ----- ----- ----- -0.444 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 24 Average Difference: 0.052 +/- 0.285 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 17 Average Difference: 0.291 +/- 0.713 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.511 -0.071 RESID 3 (T): HA 4.630 4.630 4.832 -0.202 RESID 3 (T): H 7.820 7.820 7.930 -0.110 RESID 4 (P): HA 4.440 4.440 4.666 -0.226 RESID 5 (M): HA 4.500 4.500 4.228 0.272 RESID 5 (M): H 7.930 7.930 7.782 0.148 RESID 6 (V): HA 4.130 4.130 4.275 -0.145 RESID 6 (V): H 8.350 8.350 7.985 0.365 RESID 7 (G): H 7.210 7.210 8.517 -1.307 RESID 8 (L): HA 4.460 4.460 3.875 0.585 RESID 9 (D): HA 4.450 4.450 4.723 -0.273 RESID 9 (D): H 8.020 8.020 8.226 -0.206 RESID 10 (S): HA 4.220 4.220 4.385 -0.165 RESID 10 (S): H 7.330 7.330 8.875 -1.545 RESID 11 (V): HA 4.030 4.030 4.271 -0.241 RESID 11 (V): H 8.370 8.370 7.783 0.587 RESID 12 (S): HA 4.210 4.210 4.587 -0.377 RESID 12 (S): H 7.370 7.370 7.618 -0.248 RESID 13 (G): H 8.150 8.150 8.982 -0.832 RESID 14 (Q): HA 4.340 4.340 4.440 -0.100 RESID 15 (Y): HA 4.890 4.890 4.709 0.181 RESID 15 (Y): H 7.180 7.180 8.551 -1.371 RESID 16 (W): HA 4.440 4.440 4.390 0.050 RESID 16 (W): H 8.190 8.190 9.223 -1.033 RESID 17 (D): HA 4.500 4.500 4.426 0.074 RESID 17 (D): H 7.560 7.560 8.814 -1.254 RESID 18 (Q): HA 3.950 3.950 4.008 -0.058 RESID 18 (Q): H 7.620 7.620 7.258 0.362 RESID 19 (H): HA 4.540 4.540 4.556 -0.016 RESID 19 (H): H 8.090 8.090 8.949 -0.859 RESID 20 (A): HA 4.480 4.480 4.508 -0.028 RESID 20 (A): H 8.230 8.230 7.581 0.649 RESID 21 (P): HA 4.350 4.350 4.492 -0.142 RESID 22 (L): HA 4.250 4.250 4.653 -0.403 RESID 22 (L): H 7.890 7.890 7.459 0.431 RESID 23 (A): HA 4.260 4.260 4.472 -0.212 RESID 23 (A): H 7.880 7.880 8.219 -0.339 N HA C CA CB H RESID 3 (T): ----- -0.202 ----- ----- ----- -0.110 RESID 4 (P): ----- -0.226 ----- ----- ----- ----- RESID 5 (M): ----- 0.272 ----- ----- ----- 0.148 RESID 6 (V): ----- -0.145 ----- ----- ----- 0.365 RESID 7 (G): ----- ----- ----- ----- ----- -1.307 RESID 8 (L): ----- 0.585 ----- ----- ----- ----- RESID 9 (D): ----- -0.273 ----- ----- ----- -0.206 RESID 10 (S): ----- -0.165 ----- ----- ----- -1.545 RESID 11 (V): ----- -0.241 ----- ----- ----- 0.587 RESID 12 (S): ----- -0.377 ----- ----- ----- -0.248 RESID 13 (G): ----- ----- ----- ----- ----- -0.832 RESID 14 (Q): ----- -0.100 ----- ----- ----- ----- RESID 15 (Y): ----- 0.181 ----- ----- ----- -1.371 RESID 16 (W): ----- 0.050 ----- ----- ----- -1.033 RESID 17 (D): ----- 0.074 ----- ----- ----- -1.254 RESID 18 (Q): ----- -0.058 ----- ----- ----- 0.362 RESID 19 (H): ----- -0.016 ----- ----- ----- -0.859 RESID 20 (A): ----- -0.028 ----- ----- ----- 0.649 RESID 21 (P): ----- -0.142 ----- ----- ----- ----- RESID 22 (L): ----- -0.403 ----- ----- ----- 0.431 RESID 23 (A): ----- -0.212 ----- ----- ----- -0.339 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 24 Average Difference: 0.078 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.823 ppm Count: 17 Average Difference: 0.386 +/- 0.749 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.735 -0.295 RESID 3 (T): HA 4.630 4.630 4.834 -0.204 RESID 3 (T): H 7.820 7.820 7.835 -0.015 RESID 4 (P): HA 4.440 4.440 4.571 -0.131 RESID 5 (M): HA 4.500 4.500 4.449 0.051 RESID 5 (M): H 7.930 7.930 7.816 0.114 RESID 6 (V): HA 4.130 4.130 4.558 -0.428 RESID 6 (V): H 8.350 8.350 8.368 -0.018 RESID 7 (G): H 7.210 7.210 8.343 -1.133 RESID 8 (L): HA 4.460 4.460 3.756 0.704 RESID 9 (D): HA 4.450 4.450 4.366 0.084 RESID 9 (D): H 8.020 8.020 8.347 -0.327 RESID 10 (S): HA 4.220 4.220 4.166 0.054 RESID 10 (S): H 7.330 7.330 8.745 -1.415 RESID 11 (V): HA 4.030 4.030 4.083 -0.053 RESID 11 (V): H 8.370 8.370 7.777 0.593 RESID 12 (S): HA 4.210 4.210 4.305 -0.095 RESID 12 (S): H 7.370 7.370 8.226 -0.856 RESID 13 (G): H 8.150 8.150 8.022 0.128 RESID 14 (Q): HA 4.340 4.340 4.587 -0.247 RESID 15 (Y): HA 4.890 4.890 4.564 0.326 RESID 15 (Y): H 7.180 7.180 8.459 -1.279 RESID 16 (W): HA 4.440 4.440 4.448 -0.008 RESID 16 (W): H 8.190 8.190 8.043 0.147 RESID 17 (D): HA 4.500 4.500 4.485 0.015 RESID 17 (D): H 7.560 7.560 8.562 -1.002 RESID 18 (Q): HA 3.950 3.950 4.053 -0.103 RESID 18 (Q): H 7.620 7.620 7.268 0.352 RESID 19 (H): HA 4.540 4.540 4.345 0.195 RESID 19 (H): H 8.090 8.090 9.082 -0.992 RESID 20 (A): HA 4.480 4.480 4.520 -0.040 RESID 20 (A): H 8.230 8.230 7.736 0.494 RESID 21 (P): HA 4.350 4.350 4.404 -0.054 RESID 22 (L): HA 4.250 4.250 4.629 -0.379 RESID 22 (L): H 7.890 7.890 7.261 0.629 RESID 23 (A): HA 4.260 4.260 4.436 -0.176 RESID 23 (A): H 7.880 7.880 8.085 -0.205 N HA C CA CB H RESID 3 (T): ----- -0.204 ----- ----- ----- -0.015 RESID 4 (P): ----- -0.131 ----- ----- ----- ----- RESID 5 (M): ----- 0.051 ----- ----- ----- 0.114 RESID 6 (V): ----- -0.428 ----- ----- ----- -0.018 RESID 7 (G): ----- ----- ----- ----- ----- -1.133 RESID 8 (L): ----- 0.704 ----- ----- ----- ----- RESID 9 (D): ----- 0.084 ----- ----- ----- -0.327 RESID 10 (S): ----- 0.054 ----- ----- ----- -1.415 RESID 11 (V): ----- -0.053 ----- ----- ----- 0.593 RESID 12 (S): ----- -0.095 ----- ----- ----- -0.856 RESID 13 (G): ----- ----- ----- ----- ----- 0.128 RESID 14 (Q): ----- -0.247 ----- ----- ----- ----- RESID 15 (Y): ----- 0.326 ----- ----- ----- -1.279 RESID 16 (W): ----- -0.008 ----- ----- ----- 0.147 RESID 17 (D): ----- 0.015 ----- ----- ----- -1.002 RESID 18 (Q): ----- -0.103 ----- ----- ----- 0.352 RESID 19 (H): ----- 0.195 ----- ----- ----- -0.992 RESID 20 (A): ----- -0.040 ----- ----- ----- 0.494 RESID 21 (P): ----- -0.054 ----- ----- ----- ----- RESID 22 (L): ----- -0.379 ----- ----- ----- 0.629 RESID 23 (A): ----- -0.176 ----- ----- ----- -0.205 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 24 Average Difference: 0.025 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 17 Average Difference: 0.281 +/- 0.690 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.584 -0.144 RESID 3 (T): HA 4.630 4.630 4.747 -0.117 RESID 3 (T): H 7.820 7.820 7.733 0.087 RESID 4 (P): HA 4.440 4.440 4.495 -0.055 RESID 5 (M): HA 4.500 4.500 4.352 0.148 RESID 5 (M): H 7.930 7.930 7.785 0.145 RESID 6 (V): HA 4.130 4.130 4.339 -0.209 RESID 6 (V): H 8.350 8.350 7.892 0.458 RESID 7 (G): H 7.210 7.210 8.730 -1.520 RESID 8 (L): HA 4.460 4.460 3.848 0.612 RESID 9 (D): HA 4.450 4.450 4.803 -0.353 RESID 9 (D): H 8.020 8.020 8.450 -0.430 RESID 10 (S): HA 4.220 4.220 4.239 -0.019 RESID 10 (S): H 7.330 7.330 8.467 -1.137 RESID 11 (V): HA 4.030 4.030 3.993 0.037 RESID 11 (V): H 8.370 8.370 7.668 0.702 RESID 12 (S): HA 4.210 4.210 4.248 -0.038 RESID 12 (S): H 7.370 7.370 8.069 -0.699 RESID 13 (G): H 8.150 8.150 8.109 0.041 RESID 14 (Q): HA 4.340 4.340 4.424 -0.084 RESID 15 (Y): HA 4.890 4.890 4.820 0.070 RESID 15 (Y): H 7.180 7.180 8.496 -1.317 RESID 16 (W): HA 4.440 4.440 4.389 0.051 RESID 16 (W): H 8.190 8.190 8.992 -0.802 RESID 17 (D): HA 4.500 4.500 4.449 0.051 RESID 17 (D): H 7.560 7.560 8.602 -1.042 RESID 18 (Q): HA 3.950 3.950 3.998 -0.048 RESID 18 (Q): H 7.620 7.620 6.896 0.724 RESID 19 (H): HA 4.540 4.540 4.460 0.080 RESID 19 (H): H 8.090 8.090 8.808 -0.718 RESID 20 (A): HA 4.480 4.480 4.623 -0.143 RESID 20 (A): H 8.230 8.230 7.969 0.261 RESID 21 (P): HA 4.350 4.350 4.428 -0.078 RESID 22 (L): HA 4.250 4.250 4.581 -0.331 RESID 22 (L): H 7.890 7.890 7.347 0.543 RESID 23 (A): HA 4.260 4.260 4.638 -0.378 RESID 23 (A): H 7.880 7.880 8.369 -0.489 N HA C CA CB H RESID 3 (T): ----- -0.117 ----- ----- ----- 0.087 RESID 4 (P): ----- -0.055 ----- ----- ----- ----- RESID 5 (M): ----- 0.148 ----- ----- ----- 0.145 RESID 6 (V): ----- -0.209 ----- ----- ----- 0.458 RESID 7 (G): ----- ----- ----- ----- ----- -1.520 RESID 8 (L): ----- 0.612 ----- ----- ----- ----- RESID 9 (D): ----- -0.353 ----- ----- ----- -0.430 RESID 10 (S): ----- -0.019 ----- ----- ----- -1.137 RESID 11 (V): ----- 0.037 ----- ----- ----- 0.702 RESID 12 (S): ----- -0.038 ----- ----- ----- -0.699 RESID 13 (G): ----- ----- ----- ----- ----- 0.041 RESID 14 (Q): ----- -0.084 ----- ----- ----- ----- RESID 15 (Y): ----- 0.070 ----- ----- ----- -1.317 RESID 16 (W): ----- 0.051 ----- ----- ----- -0.802 RESID 17 (D): ----- 0.051 ----- ----- ----- -1.042 RESID 18 (Q): ----- -0.048 ----- ----- ----- 0.724 RESID 19 (H): ----- 0.080 ----- ----- ----- -0.718 RESID 20 (A): ----- -0.143 ----- ----- ----- 0.261 RESID 21 (P): ----- -0.078 ----- ----- ----- ----- RESID 22 (L): ----- -0.331 ----- ----- ----- 0.543 RESID 23 (A): ----- -0.378 ----- ----- ----- -0.489 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 24 Average Difference: 0.028 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 17 Average Difference: 0.305 +/- 0.730 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.682 -0.242 RESID 3 (T): HA 4.630 4.630 4.628 0.002 RESID 3 (T): H 7.820 7.820 7.423 0.397 RESID 4 (P): HA 4.440 4.440 4.546 -0.106 RESID 5 (M): HA 4.500 4.500 4.609 -0.109 RESID 5 (M): H 7.930 7.930 7.738 0.192 RESID 6 (V): HA 4.130 4.130 4.578 -0.448 RESID 6 (V): H 8.350 8.350 8.109 0.241 RESID 7 (G): H 7.210 7.210 8.318 -1.108 RESID 8 (L): HA 4.460 4.460 3.637 0.823 RESID 9 (D): HA 4.450 4.450 4.477 -0.027 RESID 9 (D): H 8.020 8.020 8.358 -0.338 RESID 10 (S): HA 4.220 4.220 4.148 0.072 RESID 10 (S): H 7.330 7.330 8.686 -1.356 RESID 11 (V): HA 4.030 4.030 4.083 -0.053 RESID 11 (V): H 8.370 8.370 7.655 0.715 RESID 12 (S): HA 4.210 4.210 4.435 -0.225 RESID 12 (S): H 7.370 7.370 8.211 -0.841 RESID 13 (G): H 8.150 8.150 7.796 0.354 RESID 14 (Q): HA 4.340 4.340 4.437 -0.097 RESID 15 (Y): HA 4.890 4.890 4.867 0.023 RESID 15 (Y): H 7.180 7.180 8.591 -1.411 RESID 16 (W): HA 4.440 4.440 4.515 -0.075 RESID 16 (W): H 8.190 8.190 8.995 -0.805 RESID 17 (D): HA 4.500 4.500 4.674 -0.174 RESID 17 (D): H 7.560 7.560 8.331 -0.771 RESID 18 (Q): HA 3.950 3.950 4.180 -0.230 RESID 18 (Q): H 7.620 7.620 7.439 0.181 RESID 19 (H): HA 4.540 4.540 4.473 0.067 RESID 19 (H): H 8.090 8.090 8.844 -0.754 RESID 20 (A): HA 4.480 4.480 4.568 -0.088 RESID 20 (A): H 8.230 8.230 7.886 0.344 RESID 21 (P): HA 4.350 4.350 4.450 -0.100 RESID 22 (L): HA 4.250 4.250 4.558 -0.308 RESID 22 (L): H 7.890 7.890 7.281 0.609 RESID 23 (A): HA 4.260 4.260 4.425 -0.165 RESID 23 (A): H 7.880 7.880 7.958 -0.078 N HA C CA CB H RESID 3 (T): ----- 0.002 ----- ----- ----- 0.397 RESID 4 (P): ----- -0.106 ----- ----- ----- ----- RESID 5 (M): ----- -0.109 ----- ----- ----- 0.192 RESID 6 (V): ----- -0.448 ----- ----- ----- 0.241 RESID 7 (G): ----- ----- ----- ----- ----- -1.108 RESID 8 (L): ----- 0.823 ----- ----- ----- ----- RESID 9 (D): ----- -0.027 ----- ----- ----- -0.338 RESID 10 (S): ----- 0.072 ----- ----- ----- -1.356 RESID 11 (V): ----- -0.053 ----- ----- ----- 0.715 RESID 12 (S): ----- -0.225 ----- ----- ----- -0.841 RESID 13 (G): ----- ----- ----- ----- ----- 0.354 RESID 14 (Q): ----- -0.097 ----- ----- ----- ----- RESID 15 (Y): ----- 0.023 ----- ----- ----- -1.411 RESID 16 (W): ----- -0.075 ----- ----- ----- -0.805 RESID 17 (D): ----- -0.174 ----- ----- ----- -0.771 RESID 18 (Q): ----- -0.230 ----- ----- ----- 0.181 RESID 19 (H): ----- 0.067 ----- ----- ----- -0.754 RESID 20 (A): ----- -0.088 ----- ----- ----- 0.344 RESID 21 (P): ----- -0.100 ----- ----- ----- ----- RESID 22 (L): ----- -0.308 ----- ----- ----- 0.609 RESID 23 (A): ----- -0.165 ----- ----- ----- -0.078 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 24 Average Difference: 0.056 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 17 Average Difference: 0.260 +/- 0.705 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.618 -0.178 RESID 3 (T): HA 4.630 4.630 4.764 -0.134 RESID 3 (T): H 7.820 7.820 8.047 -0.227 RESID 4 (P): HA 4.440 4.440 4.545 -0.105 RESID 5 (M): HA 4.500 4.500 4.481 0.019 RESID 5 (M): H 7.930 7.930 7.412 0.518 RESID 6 (V): HA 4.130 4.130 4.460 -0.330 RESID 6 (V): H 8.350 8.350 8.125 0.225 RESID 7 (G): H 7.210 7.210 8.299 -1.089 RESID 8 (L): HA 4.460 4.460 3.695 0.765 RESID 9 (D): HA 4.450 4.450 4.518 -0.068 RESID 9 (D): H 8.020 8.020 8.448 -0.428 RESID 10 (S): HA 4.220 4.220 4.155 0.065 RESID 10 (S): H 7.330 7.330 8.653 -1.323 RESID 11 (V): HA 4.030 4.030 4.136 -0.106 RESID 11 (V): H 8.370 8.370 7.638 0.732 RESID 12 (S): HA 4.210 4.210 4.387 -0.177 RESID 12 (S): H 7.370 7.370 8.154 -0.784 RESID 13 (G): H 8.150 8.150 8.293 -0.143 RESID 14 (Q): HA 4.340 4.340 4.512 -0.172 RESID 15 (Y): HA 4.890 4.890 4.833 0.057 RESID 15 (Y): H 7.180 7.180 8.465 -1.285 RESID 16 (W): HA 4.440 4.440 4.470 -0.030 RESID 16 (W): H 8.190 8.190 8.318 -0.128 RESID 17 (D): HA 4.500 4.500 4.433 0.067 RESID 17 (D): H 7.560 7.560 8.529 -0.969 RESID 18 (Q): HA 3.950 3.950 4.077 -0.127 RESID 18 (Q): H 7.620 7.620 7.193 0.427 RESID 19 (H): HA 4.540 4.540 4.476 0.064 RESID 19 (H): H 8.090 8.090 8.883 -0.793 RESID 20 (A): HA 4.480 4.480 4.548 -0.068 RESID 20 (A): H 8.230 8.230 7.771 0.459 RESID 21 (P): HA 4.350 4.350 4.412 -0.062 RESID 22 (L): HA 4.250 4.250 4.609 -0.359 RESID 22 (L): H 7.890 7.890 7.264 0.626 RESID 23 (A): HA 4.260 4.260 4.563 -0.303 RESID 23 (A): H 7.880 7.880 8.548 -0.668 N HA C CA CB H RESID 3 (T): ----- -0.134 ----- ----- ----- -0.227 RESID 4 (P): ----- -0.105 ----- ----- ----- ----- RESID 5 (M): ----- 0.019 ----- ----- ----- 0.518 RESID 6 (V): ----- -0.330 ----- ----- ----- 0.225 RESID 7 (G): ----- ----- ----- ----- ----- -1.089 RESID 8 (L): ----- 0.765 ----- ----- ----- ----- RESID 9 (D): ----- -0.068 ----- ----- ----- -0.428 RESID 10 (S): ----- 0.065 ----- ----- ----- -1.323 RESID 11 (V): ----- -0.106 ----- ----- ----- 0.732 RESID 12 (S): ----- -0.177 ----- ----- ----- -0.784 RESID 13 (G): ----- ----- ----- ----- ----- -0.143 RESID 14 (Q): ----- -0.172 ----- ----- ----- ----- RESID 15 (Y): ----- 0.057 ----- ----- ----- -1.285 RESID 16 (W): ----- -0.030 ----- ----- ----- -0.128 RESID 17 (D): ----- 0.067 ----- ----- ----- -0.969 RESID 18 (Q): ----- -0.127 ----- ----- ----- 0.427 RESID 19 (H): ----- 0.064 ----- ----- ----- -0.793 RESID 20 (A): ----- -0.068 ----- ----- ----- 0.459 RESID 21 (P): ----- -0.062 ----- ----- ----- ----- RESID 22 (L): ----- -0.359 ----- ----- ----- 0.626 RESID 23 (A): ----- -0.303 ----- ----- ----- -0.668 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 24 Average Difference: 0.062 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 17 Average Difference: 0.285 +/- 0.696 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.681 -0.241 RESID 3 (T): HA 4.630 4.630 4.708 -0.078 RESID 3 (T): H 7.820 7.820 7.849 -0.029 RESID 4 (P): HA 4.440 4.440 4.472 -0.032 RESID 5 (M): HA 4.500 4.500 4.497 0.003 RESID 5 (M): H 7.930 7.930 7.646 0.284 RESID 6 (V): HA 4.130 4.130 4.573 -0.443 RESID 6 (V): H 8.350 8.350 7.826 0.524 RESID 7 (G): H 7.210 7.210 8.329 -1.119 RESID 8 (L): HA 4.460 4.460 3.788 0.672 RESID 9 (D): HA 4.450 4.450 4.558 -0.108 RESID 9 (D): H 8.020 8.020 8.329 -0.309 RESID 10 (S): HA 4.220 4.220 4.172 0.048 RESID 10 (S): H 7.330 7.330 8.732 -1.402 RESID 11 (V): HA 4.030 4.030 4.107 -0.077 RESID 11 (V): H 8.370 8.370 7.776 0.594 RESID 12 (S): HA 4.210 4.210 4.348 -0.138 RESID 12 (S): H 7.370 7.370 7.788 -0.418 RESID 13 (G): H 8.150 8.150 8.296 -0.146 RESID 14 (Q): HA 4.340 4.340 4.579 -0.239 RESID 15 (Y): HA 4.890 4.890 4.775 0.115 RESID 15 (Y): H 7.180 7.180 8.576 -1.396 RESID 16 (W): HA 4.440 4.440 4.549 -0.109 RESID 16 (W): H 8.190 8.190 8.422 -0.232 RESID 17 (D): HA 4.500 4.500 4.484 0.016 RESID 17 (D): H 7.560 7.560 8.518 -0.958 RESID 18 (Q): HA 3.950 3.950 4.002 -0.052 RESID 18 (Q): H 7.620 7.620 7.100 0.520 RESID 19 (H): HA 4.540 4.540 4.457 0.083 RESID 19 (H): H 8.090 8.090 8.811 -0.721 RESID 20 (A): HA 4.480 4.480 4.525 -0.045 RESID 20 (A): H 8.230 8.230 7.703 0.527 RESID 21 (P): HA 4.350 4.350 4.422 -0.072 RESID 22 (L): HA 4.250 4.250 4.608 -0.358 RESID 22 (L): H 7.890 7.890 7.272 0.618 RESID 23 (A): HA 4.260 4.260 4.557 -0.297 RESID 23 (A): H 7.880 7.880 8.589 -0.709 N HA C CA CB H RESID 3 (T): ----- -0.078 ----- ----- ----- -0.029 RESID 4 (P): ----- -0.032 ----- ----- ----- ----- RESID 5 (M): ----- 0.003 ----- ----- ----- 0.284 RESID 6 (V): ----- -0.443 ----- ----- ----- 0.524 RESID 7 (G): ----- ----- ----- ----- ----- -1.119 RESID 8 (L): ----- 0.672 ----- ----- ----- ----- RESID 9 (D): ----- -0.108 ----- ----- ----- -0.309 RESID 10 (S): ----- 0.048 ----- ----- ----- -1.402 RESID 11 (V): ----- -0.077 ----- ----- ----- 0.594 RESID 12 (S): ----- -0.138 ----- ----- ----- -0.418 RESID 13 (G): ----- ----- ----- ----- ----- -0.146 RESID 14 (Q): ----- -0.239 ----- ----- ----- ----- RESID 15 (Y): ----- 0.115 ----- ----- ----- -1.396 RESID 16 (W): ----- -0.109 ----- ----- ----- -0.232 RESID 17 (D): ----- 0.016 ----- ----- ----- -0.958 RESID 18 (Q): ----- -0.052 ----- ----- ----- 0.520 RESID 19 (H): ----- 0.083 ----- ----- ----- -0.721 RESID 20 (A): ----- -0.045 ----- ----- ----- 0.527 RESID 21 (P): ----- -0.072 ----- ----- ----- ----- RESID 22 (L): ----- -0.358 ----- ----- ----- 0.618 RESID 23 (A): ----- -0.297 ----- ----- ----- -0.709 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 24 Average Difference: 0.064 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.731 ppm Count: 17 Average Difference: 0.257 +/- 0.706 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.440 4.440 4.717 -0.277 RESID 3 (T): HA 4.630 4.630 4.844 -0.214 RESID 3 (T): H 7.820 7.820 7.875 -0.055 RESID 4 (P): HA 4.440 4.440 4.582 -0.142 RESID 5 (M): HA 4.500 4.500 4.482 0.018 RESID 5 (M): H 7.930 7.930 7.875 0.055 RESID 6 (V): HA 4.130 4.130 4.470 -0.340 RESID 6 (V): H 8.350 8.350 8.159 0.191 RESID 7 (G): H 7.210 7.210 8.274 -1.064 RESID 8 (L): HA 4.460 4.460 3.722 0.738 RESID 9 (D): HA 4.450 4.450 4.413 0.037 RESID 9 (D): H 8.020 8.020 8.445 -0.425 RESID 10 (S): HA 4.220 4.220 4.128 0.092 RESID 10 (S): H 7.330 7.330 8.835 -1.505 RESID 11 (V): HA 4.030 4.030 4.055 -0.025 RESID 11 (V): H 8.370 8.370 7.602 0.768 RESID 12 (S): HA 4.210 4.210 4.425 -0.215 RESID 12 (S): H 7.370 7.370 8.549 -1.179 RESID 13 (G): H 8.150 8.150 7.837 0.313 RESID 14 (Q): HA 4.340 4.340 4.554 -0.214 RESID 15 (Y): HA 4.890 4.890 4.527 0.363 RESID 15 (Y): H 7.180 7.180 8.722 -1.542 RESID 16 (W): HA 4.440 4.440 4.433 0.007 RESID 16 (W): H 8.190 8.190 8.146 0.044 RESID 17 (D): HA 4.500 4.500 4.387 0.113 RESID 17 (D): H 7.560 7.560 8.516 -0.956 RESID 18 (Q): HA 3.950 3.950 4.024 -0.074 RESID 18 (Q): H 7.620 7.620 6.757 0.863 RESID 19 (H): HA 4.540 4.540 4.454 0.086 RESID 19 (H): H 8.090 8.090 8.858 -0.768 RESID 20 (A): HA 4.480 4.480 4.554 -0.074 RESID 20 (A): H 8.230 8.230 7.818 0.412 RESID 21 (P): HA 4.350 4.350 4.454 -0.104 RESID 22 (L): HA 4.250 4.250 4.718 -0.468 RESID 22 (L): H 7.890 7.890 7.244 0.646 RESID 23 (A): HA 4.260 4.260 4.668 -0.408 RESID 23 (A): H 7.880 7.880 8.345 -0.465 N HA C CA CB H RESID 3 (T): ----- -0.214 ----- ----- ----- -0.055 RESID 4 (P): ----- -0.142 ----- ----- ----- ----- RESID 5 (M): ----- 0.018 ----- ----- ----- 0.055 RESID 6 (V): ----- -0.340 ----- ----- ----- 0.191 RESID 7 (G): ----- ----- ----- ----- ----- -1.064 RESID 8 (L): ----- 0.738 ----- ----- ----- ----- RESID 9 (D): ----- 0.037 ----- ----- ----- -0.425 RESID 10 (S): ----- 0.092 ----- ----- ----- -1.505 RESID 11 (V): ----- -0.025 ----- ----- ----- 0.768 RESID 12 (S): ----- -0.215 ----- ----- ----- -1.179 RESID 13 (G): ----- ----- ----- ----- ----- 0.313 RESID 14 (Q): ----- -0.214 ----- ----- ----- ----- RESID 15 (Y): ----- 0.363 ----- ----- ----- -1.542 RESID 16 (W): ----- 0.007 ----- ----- ----- 0.044 RESID 17 (D): ----- 0.113 ----- ----- ----- -0.956 RESID 18 (Q): ----- -0.074 ----- ----- ----- 0.863 RESID 19 (H): ----- 0.086 ----- ----- ----- -0.768 RESID 20 (A): ----- -0.074 ----- ----- ----- 0.412 RESID 21 (P): ----- -0.104 ----- ----- ----- ----- RESID 22 (L): ----- -0.468 ----- ----- ----- 0.646 RESID 23 (A): ----- -0.408 ----- ----- ----- -0.465 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 24 Average Difference: 0.043 +/- 0.279 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.809 ppm Count: 17 Average Difference: 0.275 +/- 0.785 ppm