For BMRB entry 25517: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.858 -0.148 RESID 3 (E): HA 4.190 4.190 3.970 0.220 RESID 3 (E): H 8.250 8.250 8.560 -0.310 RESID 4 (G): H 8.140 8.140 7.996 0.144 RESID 5 (T): HA 4.140 4.140 4.052 0.088 RESID 5 (T): H 7.952 7.952 7.793 0.159 RESID 6 (F): H 8.470 8.470 8.443 0.027 RESID 7 (T): HA 4.040 4.040 3.809 0.231 RESID 7 (T): H 8.060 8.060 7.769 0.291 RESID 8 (S): HA 4.290 4.290 4.045 0.245 RESID 8 (S): H 7.880 7.880 7.773 0.107 RESID 9 (D): HA 4.360 4.360 4.506 -0.146 RESID 9 (D): H 7.760 7.760 7.984 -0.224 RESID 10 (F): HA 4.340 4.340 4.160 0.180 RESID 10 (F): H 7.460 7.460 8.095 -0.635 N HA C CA CB H RESID 3 (E): ----- 0.220 ----- ----- ----- -0.310 RESID 4 (G): ----- ----- ----- ----- ----- 0.144 RESID 5 (T): ----- 0.088 ----- ----- ----- 0.159 RESID 6 (F): ----- ----- ----- ----- ----- 0.027 RESID 7 (T): ----- 0.231 ----- ----- ----- 0.291 RESID 8 (S): ----- 0.245 ----- ----- ----- 0.107 RESID 9 (D): ----- -0.146 ----- ----- ----- -0.224 RESID 10 (F): ----- 0.180 ----- ----- ----- -0.635 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 8 Average Difference: -0.184 +/- 0.154 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: 0.282 ppm Count: 9 Average Difference: 0.065 +/- 0.291 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.514 0.196 RESID 3 (E): HA 4.190 4.190 4.276 -0.086 RESID 3 (E): H 8.250 8.250 8.463 -0.213 RESID 4 (G): H 8.140 8.140 7.840 0.300 RESID 5 (T): HA 4.140 4.140 4.126 0.014 RESID 5 (T): H 7.952 7.952 7.759 0.193 RESID 6 (F): H 8.470 8.470 8.663 -0.193 RESID 7 (T): HA 4.040 4.040 3.751 0.289 RESID 7 (T): H 8.060 8.060 7.989 0.071 RESID 8 (S): HA 4.290 4.290 4.206 0.084 RESID 8 (S): H 7.880 7.880 7.710 0.170 RESID 9 (D): HA 4.360 4.360 4.522 -0.162 RESID 9 (D): H 7.760 7.760 8.111 -0.351 RESID 10 (F): HA 4.340 4.340 4.388 -0.048 RESID 10 (F): H 7.460 7.460 8.702 -1.242 N HA C CA CB H RESID 3 (E): ----- -0.086 ----- ----- ----- -0.213 RESID 4 (G): ----- ----- ----- ----- ----- 0.300 RESID 5 (T): ----- 0.014 ----- ----- ----- 0.193 RESID 6 (F): ----- ----- ----- ----- ----- -0.193 RESID 7 (T): ----- 0.289 ----- ----- ----- 0.071 RESID 8 (S): ----- 0.084 ----- ----- ----- 0.170 RESID 9 (D): ----- -0.162 ----- ----- ----- -0.351 RESID 10 (F): ----- -0.048 ----- ----- ----- -1.242 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.161 ppm Count: 8 Average Difference: 0.039 +/- 0.167 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: 0.465 ppm Count: 9 Average Difference: 0.119 +/- 0.477 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.586 0.124 RESID 3 (E): HA 4.190 4.190 3.784 0.406 RESID 3 (E): H 8.250 8.250 8.768 -0.518 RESID 4 (G): H 8.140 8.140 8.457 -0.317 RESID 5 (T): HA 4.140 4.140 4.199 -0.059 RESID 5 (T): H 7.952 7.952 7.601 0.351 RESID 6 (F): H 8.470 8.470 8.696 -0.226 RESID 7 (T): HA 4.040 4.040 3.822 0.218 RESID 7 (T): H 8.060 8.060 7.754 0.306 RESID 8 (S): HA 4.290 4.290 4.186 0.104 RESID 8 (S): H 7.880 7.880 7.698 0.182 RESID 9 (D): HA 4.360 4.360 4.521 -0.161 RESID 9 (D): H 7.760 7.760 8.379 -0.619 RESID 10 (F): HA 4.340 4.340 4.372 -0.032 RESID 10 (F): H 7.460 7.460 8.302 -0.842 N HA C CA CB H RESID 3 (E): ----- 0.406 ----- ----- ----- -0.518 RESID 4 (G): ----- ----- ----- ----- ----- -0.317 RESID 5 (T): ----- -0.059 ----- ----- ----- 0.351 RESID 6 (F): ----- ----- ----- ----- ----- -0.226 RESID 7 (T): ----- 0.218 ----- ----- ----- 0.306 RESID 8 (S): ----- 0.104 ----- ----- ----- 0.182 RESID 9 (D): ----- -0.161 ----- ----- ----- -0.619 RESID 10 (F): ----- -0.032 ----- ----- ----- -0.842 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 8 Average Difference: -0.134 +/- 0.203 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: 0.444 ppm Count: 9 Average Difference: 0.173 +/- 0.434 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.778 -0.068 RESID 3 (E): HA 4.190 4.190 3.944 0.246 RESID 3 (E): H 8.250 8.250 8.616 -0.366 RESID 4 (G): H 8.140 8.140 8.580 -0.440 RESID 5 (T): HA 4.140 4.140 4.066 0.074 RESID 5 (T): H 7.952 7.952 8.660 -0.708 RESID 6 (F): H 8.470 8.470 8.388 0.082 RESID 7 (T): HA 4.040 4.040 3.570 0.470 RESID 7 (T): H 8.060 8.060 7.662 0.398 RESID 8 (S): HA 4.290 4.290 4.191 0.099 RESID 8 (S): H 7.880 7.880 7.721 0.159 RESID 9 (D): HA 4.360 4.360 4.473 -0.113 RESID 9 (D): H 7.760 7.760 8.271 -0.511 RESID 10 (F): HA 4.340 4.340 4.254 0.086 RESID 10 (F): H 7.460 7.460 8.051 -0.591 N HA C CA CB H RESID 3 (E): ----- 0.246 ----- ----- ----- -0.366 RESID 4 (G): ----- ----- ----- ----- ----- -0.440 RESID 5 (T): ----- 0.074 ----- ----- ----- -0.708 RESID 6 (F): ----- ----- ----- ----- ----- 0.082 RESID 7 (T): ----- 0.470 ----- ----- ----- 0.398 RESID 8 (S): ----- 0.099 ----- ----- ----- 0.159 RESID 9 (D): ----- -0.113 ----- ----- ----- -0.511 RESID 10 (F): ----- 0.086 ----- ----- ----- -0.591 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 8 Average Difference: -0.159 +/- 0.168 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: 0.426 ppm Count: 9 Average Difference: 0.227 +/- 0.382 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.783 -0.073 RESID 3 (E): HA 4.190 4.190 3.854 0.336 RESID 3 (E): H 8.250 8.250 8.842 -0.592 RESID 4 (G): H 8.140 8.140 7.756 0.384 RESID 5 (T): HA 4.140 4.140 4.013 0.127 RESID 5 (T): H 7.952 7.952 7.788 0.164 RESID 6 (F): H 8.470 8.470 8.996 -0.526 RESID 7 (T): HA 4.040 4.040 3.690 0.350 RESID 7 (T): H 8.060 8.060 7.458 0.602 RESID 8 (S): HA 4.290 4.290 4.060 0.230 RESID 8 (S): H 7.880 7.880 7.666 0.214 RESID 9 (D): HA 4.360 4.360 4.402 -0.042 RESID 9 (D): H 7.760 7.760 8.246 -0.486 RESID 10 (F): HA 4.340 4.340 4.181 0.159 RESID 10 (F): H 7.460 7.460 7.723 -0.263 N HA C CA CB H RESID 3 (E): ----- 0.336 ----- ----- ----- -0.592 RESID 4 (G): ----- ----- ----- ----- ----- 0.384 RESID 5 (T): ----- 0.127 ----- ----- ----- 0.164 RESID 6 (F): ----- ----- ----- ----- ----- -0.526 RESID 7 (T): ----- 0.350 ----- ----- ----- 0.602 RESID 8 (S): ----- 0.230 ----- ----- ----- 0.214 RESID 9 (D): ----- -0.042 ----- ----- ----- -0.486 RESID 10 (F): ----- 0.159 ----- ----- ----- -0.263 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 8 Average Difference: -0.174 +/- 0.136 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: 0.411 ppm Count: 9 Average Difference: 0.064 +/- 0.431 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.768 -0.058 RESID 3 (E): HA 4.190 4.190 4.082 0.108 RESID 3 (E): H 8.250 8.250 8.631 -0.381 RESID 4 (G): H 8.140 8.140 8.814 -0.674 RESID 5 (T): HA 4.140 4.140 4.044 0.096 RESID 5 (T): H 7.952 7.952 8.176 -0.224 RESID 6 (F): H 8.470 8.470 7.973 0.497 RESID 7 (T): HA 4.040 4.040 4.196 -0.156 RESID 7 (T): H 8.060 8.060 8.305 -0.245 RESID 8 (S): HA 4.290 4.290 4.294 -0.004 RESID 8 (S): H 7.880 7.880 8.191 -0.311 RESID 9 (D): HA 4.360 4.360 4.442 -0.082 RESID 9 (D): H 7.760 7.760 8.154 -0.394 RESID 10 (F): HA 4.340 4.340 4.185 0.155 RESID 10 (F): H 7.460 7.460 7.918 -0.458 N HA C CA CB H RESID 3 (E): ----- 0.108 ----- ----- ----- -0.381 RESID 4 (G): ----- ----- ----- ----- ----- -0.674 RESID 5 (T): ----- 0.096 ----- ----- ----- -0.224 RESID 6 (F): ----- ----- ----- ----- ----- 0.497 RESID 7 (T): ----- -0.156 ----- ----- ----- -0.245 RESID 8 (S): ----- -0.004 ----- ----- ----- -0.311 RESID 9 (D): ----- -0.082 ----- ----- ----- -0.394 RESID 10 (F): ----- 0.155 ----- ----- ----- -0.458 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 8 Average Difference: -0.085 +/- 0.159 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: 0.397 ppm Count: 9 Average Difference: 0.250 +/- 0.328 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.665 0.045 RESID 3 (E): HA 4.190 4.190 4.584 -0.394 RESID 3 (E): H 8.250 8.250 8.587 -0.337 RESID 4 (G): H 8.140 8.140 7.849 0.291 RESID 5 (T): HA 4.140 4.140 4.065 0.075 RESID 5 (T): H 7.952 7.952 7.762 0.190 RESID 6 (F): H 8.470 8.470 8.492 -0.022 RESID 7 (T): HA 4.040 4.040 2.668 1.372 RESID 7 (T): H 8.060 8.060 7.803 0.257 RESID 8 (S): HA 4.290 4.290 4.094 0.196 RESID 8 (S): H 7.880 7.880 7.526 0.354 RESID 9 (D): HA 4.360 4.360 4.375 -0.015 RESID 9 (D): H 7.760 7.760 7.773 -0.013 RESID 10 (F): HA 4.340 4.340 4.598 -0.258 RESID 10 (F): H 7.460 7.460 7.044 0.416 N HA C CA CB H RESID 3 (E): ----- -0.394 ----- ----- ----- -0.337 RESID 4 (G): ----- ----- ----- ----- ----- 0.291 RESID 5 (T): ----- 0.075 ----- ----- ----- 0.190 RESID 6 (F): ----- ----- ----- ----- ----- -0.022 RESID 7 (T): ----- 1.372 ----- ----- ----- 0.257 RESID 8 (S): ----- 0.196 ----- ----- ----- 0.354 RESID 9 (D): ----- -0.015 ----- ----- ----- -0.013 RESID 10 (F): ----- -0.258 ----- ----- ----- 0.416 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.530 ppm Count: 8 Average Difference: -0.067 +/- 0.562 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: 0.258 ppm Count: 9 Average Difference: -0.131 +/- 0.236 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.748 -0.038 RESID 3 (E): HA 4.190 4.190 4.219 -0.029 RESID 3 (E): H 8.250 8.250 8.820 -0.570 RESID 4 (G): H 8.140 8.140 8.807 -0.667 RESID 5 (T): HA 4.140 4.140 3.951 0.189 RESID 5 (T): H 7.952 7.952 7.633 0.319 RESID 6 (F): H 8.470 8.470 7.793 0.677 RESID 7 (T): HA 4.040 4.040 2.452 1.588 RESID 7 (T): H 8.060 8.060 7.456 0.604 RESID 8 (S): HA 4.290 4.290 3.983 0.307 RESID 8 (S): H 7.880 7.880 7.413 0.467 RESID 9 (D): HA 4.360 4.360 4.358 0.002 RESID 9 (D): H 7.760 7.760 7.495 0.265 RESID 10 (F): HA 4.340 4.340 4.694 -0.354 RESID 10 (F): H 7.460 7.460 7.135 0.325 N HA C CA CB H RESID 3 (E): ----- -0.029 ----- ----- ----- -0.570 RESID 4 (G): ----- ----- ----- ----- ----- -0.667 RESID 5 (T): ----- 0.189 ----- ----- ----- 0.319 RESID 6 (F): ----- ----- ----- ----- ----- 0.677 RESID 7 (T): ----- 1.588 ----- ----- ----- 0.604 RESID 8 (S): ----- 0.307 ----- ----- ----- 0.467 RESID 9 (D): ----- 0.002 ----- ----- ----- 0.265 RESID 10 (F): ----- -0.354 ----- ----- ----- 0.325 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.600 ppm Count: 8 Average Difference: -0.264 +/- 0.576 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: 0.482 ppm Count: 9 Average Difference: -0.154 +/- 0.485 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.914 -0.204 RESID 3 (E): HA 4.190 4.190 3.949 0.241 RESID 3 (E): H 8.250 8.250 8.575 -0.325 RESID 4 (G): H 8.140 8.140 8.077 0.063 RESID 5 (T): HA 4.140 4.140 4.044 0.096 RESID 5 (T): H 7.952 7.952 7.806 0.146 RESID 6 (F): H 8.470 8.470 8.766 -0.296 RESID 7 (T): HA 4.040 4.040 3.757 0.283 RESID 7 (T): H 8.060 8.060 7.631 0.429 RESID 8 (S): HA 4.290 4.290 4.284 0.006 RESID 8 (S): H 7.880 7.880 7.712 0.168 RESID 9 (D): HA 4.360 4.360 4.378 -0.018 RESID 9 (D): H 7.760 7.760 8.444 -0.684 RESID 10 (F): HA 4.340 4.340 4.067 0.273 RESID 10 (F): H 7.460 7.460 7.578 -0.118 N HA C CA CB H RESID 3 (E): ----- 0.241 ----- ----- ----- -0.325 RESID 4 (G): ----- ----- ----- ----- ----- 0.063 RESID 5 (T): ----- 0.096 ----- ----- ----- 0.146 RESID 6 (F): ----- ----- ----- ----- ----- -0.296 RESID 7 (T): ----- 0.283 ----- ----- ----- 0.429 RESID 8 (S): ----- 0.006 ----- ----- ----- 0.168 RESID 9 (D): ----- -0.018 ----- ----- ----- -0.684 RESID 10 (F): ----- 0.273 ----- ----- ----- -0.118 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 8 Average Difference: -0.056 +/- 0.204 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: 0.326 ppm Count: 9 Average Difference: 0.091 +/- 0.332 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.670 0.040 RESID 3 (E): HA 4.190 4.190 4.486 -0.296 RESID 3 (E): H 8.250 8.250 8.706 -0.456 RESID 4 (G): H 8.140 8.140 7.688 0.452 RESID 5 (T): HA 4.140 4.140 4.115 0.025 RESID 5 (T): H 7.952 7.952 7.839 0.113 RESID 6 (F): H 8.470 8.470 8.581 -0.111 RESID 7 (T): HA 4.040 4.040 3.911 0.129 RESID 7 (T): H 8.060 8.060 7.710 0.350 RESID 8 (S): HA 4.290 4.290 4.244 0.046 RESID 8 (S): H 7.880 7.880 7.811 0.069 RESID 9 (D): HA 4.360 4.360 4.436 -0.076 RESID 9 (D): H 7.760 7.760 8.149 -0.389 RESID 10 (F): HA 4.340 4.340 3.964 0.376 RESID 10 (F): H 7.460 7.460 7.699 -0.239 N HA C CA CB H RESID 3 (E): ----- -0.296 ----- ----- ----- -0.456 RESID 4 (G): ----- ----- ----- ----- ----- 0.452 RESID 5 (T): ----- 0.025 ----- ----- ----- 0.113 RESID 6 (F): ----- ----- ----- ----- ----- -0.111 RESID 7 (T): ----- 0.129 ----- ----- ----- 0.350 RESID 8 (S): ----- 0.046 ----- ----- ----- 0.069 RESID 9 (D): ----- -0.076 ----- ----- ----- -0.389 RESID 10 (F): ----- 0.376 ----- ----- ----- -0.239 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 8 Average Difference: -0.022 +/- 0.189 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: 0.293 ppm Count: 9 Average Difference: 0.019 +/- 0.311 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.508 0.202 RESID 3 (E): HA 4.190 4.190 3.803 0.387 RESID 3 (E): H 8.250 8.250 8.480 -0.230 RESID 4 (G): H 8.140 8.140 8.519 -0.379 RESID 5 (T): HA 4.140 4.140 4.070 0.070 RESID 5 (T): H 7.952 7.952 8.292 -0.340 RESID 6 (F): H 8.470 8.470 8.517 -0.047 RESID 7 (T): HA 4.040 4.040 3.756 0.284 RESID 7 (T): H 8.060 8.060 7.850 0.210 RESID 8 (S): HA 4.290 4.290 4.192 0.098 RESID 8 (S): H 7.880 7.880 7.686 0.194 RESID 9 (D): HA 4.360 4.360 4.530 -0.170 RESID 9 (D): H 7.760 7.760 8.026 -0.266 RESID 10 (F): HA 4.340 4.340 4.370 -0.030 RESID 10 (F): H 7.460 7.460 8.734 -1.274 N HA C CA CB H RESID 3 (E): ----- 0.387 ----- ----- ----- -0.230 RESID 4 (G): ----- ----- ----- ----- ----- -0.379 RESID 5 (T): ----- 0.070 ----- ----- ----- -0.340 RESID 6 (F): ----- ----- ----- ----- ----- -0.047 RESID 7 (T): ----- 0.284 ----- ----- ----- 0.210 RESID 8 (S): ----- 0.098 ----- ----- ----- 0.194 RESID 9 (D): ----- -0.170 ----- ----- ----- -0.266 RESID 10 (F): ----- -0.030 ----- ----- ----- -1.274 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 8 Average Difference: -0.152 +/- 0.192 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: 0.487 ppm Count: 9 Average Difference: 0.214 +/- 0.463 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.785 -0.075 RESID 3 (E): HA 4.190 4.190 4.453 -0.263 RESID 3 (E): H 8.250 8.250 8.554 -0.304 RESID 4 (G): H 8.140 8.140 7.847 0.293 RESID 5 (T): HA 4.140 4.140 4.146 -0.006 RESID 5 (T): H 7.952 7.952 8.422 -0.470 RESID 6 (F): H 8.470 8.470 8.559 -0.089 RESID 7 (T): HA 4.040 4.040 3.906 0.134 RESID 7 (T): H 8.060 8.060 8.179 -0.119 RESID 8 (S): HA 4.290 4.290 4.340 -0.050 RESID 8 (S): H 7.880 7.880 7.936 -0.056 RESID 9 (D): HA 4.360 4.360 4.394 -0.034 RESID 9 (D): H 7.760 7.760 8.570 -0.810 RESID 10 (F): HA 4.340 4.340 4.452 -0.112 RESID 10 (F): H 7.460 7.460 7.441 0.019 N HA C CA CB H RESID 3 (E): ----- -0.263 ----- ----- ----- -0.304 RESID 4 (G): ----- ----- ----- ----- ----- 0.293 RESID 5 (T): ----- -0.006 ----- ----- ----- -0.470 RESID 6 (F): ----- ----- ----- ----- ----- -0.089 RESID 7 (T): ----- 0.134 ----- ----- ----- -0.119 RESID 8 (S): ----- -0.050 ----- ----- ----- -0.056 RESID 9 (D): ----- -0.034 ----- ----- ----- -0.810 RESID 10 (F): ----- -0.112 ----- ----- ----- 0.019 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 8 Average Difference: 0.124 +/- 0.170 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: 0.348 ppm Count: 9 Average Difference: 0.179 +/- 0.316 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.758 -0.048 RESID 3 (E): HA 4.190 4.190 4.236 -0.046 RESID 3 (E): H 8.250 8.250 8.539 -0.289 RESID 4 (G): H 8.140 8.140 8.757 -0.617 RESID 5 (T): HA 4.140 4.140 4.076 0.064 RESID 5 (T): H 7.952 7.952 7.875 0.077 RESID 6 (F): H 8.470 8.470 7.668 0.802 RESID 7 (T): HA 4.040 4.040 3.859 0.181 RESID 7 (T): H 8.060 8.060 7.446 0.614 RESID 8 (S): HA 4.290 4.290 3.983 0.307 RESID 8 (S): H 7.880 7.880 7.625 0.255 RESID 9 (D): HA 4.360 4.360 4.427 -0.067 RESID 9 (D): H 7.760 7.760 8.042 -0.282 RESID 10 (F): HA 4.340 4.340 4.178 0.162 RESID 10 (F): H 7.460 7.460 7.552 -0.092 N HA C CA CB H RESID 3 (E): ----- -0.046 ----- ----- ----- -0.289 RESID 4 (G): ----- ----- ----- ----- ----- -0.617 RESID 5 (T): ----- 0.064 ----- ----- ----- 0.077 RESID 6 (F): ----- ----- ----- ----- ----- 0.802 RESID 7 (T): ----- 0.181 ----- ----- ----- 0.614 RESID 8 (S): ----- 0.307 ----- ----- ----- 0.255 RESID 9 (D): ----- -0.067 ----- ----- ----- -0.282 RESID 10 (F): ----- 0.162 ----- ----- ----- -0.092 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 8 Average Difference: -0.137 +/- 0.141 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: 0.428 ppm Count: 9 Average Difference: -0.047 +/- 0.451 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.854 -0.144 RESID 3 (E): HA 4.190 4.190 4.153 0.037 RESID 3 (E): H 8.250 8.250 8.613 -0.363 RESID 4 (G): H 8.140 8.140 8.467 -0.327 RESID 5 (T): HA 4.140 4.140 4.198 -0.058 RESID 5 (T): H 7.952 7.952 8.088 -0.136 RESID 6 (F): H 8.470 8.470 8.272 0.198 RESID 7 (T): HA 4.040 4.040 3.874 0.166 RESID 7 (T): H 8.060 8.060 8.190 -0.130 RESID 8 (S): HA 4.290 4.290 4.271 0.019 RESID 8 (S): H 7.880 7.880 7.815 0.065 RESID 9 (D): HA 4.360 4.360 4.526 -0.166 RESID 9 (D): H 7.760 7.760 7.999 -0.239 RESID 10 (F): HA 4.340 4.340 4.420 -0.080 RESID 10 (F): H 7.460 7.460 8.094 -0.634 N HA C CA CB H RESID 3 (E): ----- 0.037 ----- ----- ----- -0.363 RESID 4 (G): ----- ----- ----- ----- ----- -0.327 RESID 5 (T): ----- -0.058 ----- ----- ----- -0.136 RESID 6 (F): ----- ----- ----- ----- ----- 0.198 RESID 7 (T): ----- 0.166 ----- ----- ----- -0.130 RESID 8 (S): ----- 0.019 ----- ----- ----- 0.065 RESID 9 (D): ----- -0.166 ----- ----- ----- -0.239 RESID 10 (F): ----- -0.080 ----- ----- ----- -0.634 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 8 Average Difference: -0.064 +/- 0.174 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: 0.298 ppm Count: 9 Average Difference: 0.190 +/- 0.243 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.680 0.030 RESID 3 (E): HA 4.190 4.190 3.984 0.206 RESID 3 (E): H 8.250 8.250 8.818 -0.568 RESID 4 (G): H 8.140 8.140 7.816 0.324 RESID 5 (T): HA 4.140 4.140 4.078 0.062 RESID 5 (T): H 7.952 7.952 8.027 -0.075 RESID 6 (F): H 8.470 8.470 8.662 -0.192 RESID 7 (T): HA 4.040 4.040 3.695 0.345 RESID 7 (T): H 8.060 8.060 7.538 0.522 RESID 8 (S): HA 4.290 4.290 4.087 0.203 RESID 8 (S): H 7.880 7.880 7.765 0.115 RESID 9 (D): HA 4.360 4.360 4.526 -0.166 RESID 9 (D): H 7.760 7.760 7.925 -0.165 RESID 10 (F): HA 4.340 4.340 4.162 0.178 RESID 10 (F): H 7.460 7.460 7.679 -0.219 N HA C CA CB H RESID 3 (E): ----- 0.206 ----- ----- ----- -0.568 RESID 4 (G): ----- ----- ----- ----- ----- 0.324 RESID 5 (T): ----- 0.062 ----- ----- ----- -0.075 RESID 6 (F): ----- ----- ----- ----- ----- -0.192 RESID 7 (T): ----- 0.345 ----- ----- ----- 0.522 RESID 8 (S): ----- 0.203 ----- ----- ----- 0.115 RESID 9 (D): ----- -0.166 ----- ----- ----- -0.165 RESID 10 (F): ----- 0.178 ----- ----- ----- -0.219 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 8 Average Difference: -0.148 +/- 0.148 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: 0.304 ppm Count: 9 Average Difference: 0.025 +/- 0.321 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.603 0.107 RESID 3 (E): HA 4.190 4.190 3.736 0.454 RESID 3 (E): H 8.250 8.250 8.511 -0.261 RESID 4 (G): H 8.140 8.140 8.400 -0.260 RESID 5 (T): HA 4.140 4.140 3.999 0.141 RESID 5 (T): H 7.952 7.952 7.285 0.667 RESID 6 (F): H 8.470 8.470 8.427 0.043 RESID 7 (T): HA 4.040 4.040 4.109 -0.069 RESID 7 (T): H 8.060 8.060 8.185 -0.125 RESID 8 (S): HA 4.290 4.290 4.216 0.074 RESID 8 (S): H 7.880 7.880 7.723 0.157 RESID 9 (D): HA 4.360 4.360 4.563 -0.203 RESID 9 (D): H 7.760 7.760 8.076 -0.316 RESID 10 (F): HA 4.340 4.340 4.427 -0.087 RESID 10 (F): H 7.460 7.460 8.087 -0.627 N HA C CA CB H RESID 3 (E): ----- 0.454 ----- ----- ----- -0.261 RESID 4 (G): ----- ----- ----- ----- ----- -0.260 RESID 5 (T): ----- 0.141 ----- ----- ----- 0.667 RESID 6 (F): ----- ----- ----- ----- ----- 0.043 RESID 7 (T): ----- -0.069 ----- ----- ----- -0.125 RESID 8 (S): ----- 0.074 ----- ----- ----- 0.157 RESID 9 (D): ----- -0.203 ----- ----- ----- -0.316 RESID 10 (F): ----- -0.087 ----- ----- ----- -0.627 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 8 Average Difference: -0.098 +/- 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: 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: 0.354 ppm Count: 9 Average Difference: 0.069 +/- 0.368 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.684 0.026 RESID 3 (E): HA 4.190 4.190 4.170 0.020 RESID 3 (E): H 8.250 8.250 8.825 -0.575 RESID 4 (G): H 8.140 8.140 8.198 -0.058 RESID 5 (T): HA 4.140 4.140 3.910 0.230 RESID 5 (T): H 7.952 7.952 7.437 0.515 RESID 6 (F): H 8.470 8.470 7.648 0.822 RESID 7 (T): HA 4.040 4.040 2.736 1.304 RESID 7 (T): H 8.060 8.060 7.811 0.249 RESID 8 (S): HA 4.290 4.290 4.191 0.099 RESID 8 (S): H 7.880 7.880 7.467 0.413 RESID 9 (D): HA 4.360 4.360 4.308 0.052 RESID 9 (D): H 7.760 7.760 7.707 0.053 RESID 10 (F): HA 4.340 4.340 4.424 -0.084 RESID 10 (F): H 7.460 7.460 7.012 0.448 N HA C CA CB H RESID 3 (E): ----- 0.020 ----- ----- ----- -0.575 RESID 4 (G): ----- ----- ----- ----- ----- -0.058 RESID 5 (T): ----- 0.230 ----- ----- ----- 0.515 RESID 6 (F): ----- ----- ----- ----- ----- 0.822 RESID 7 (T): ----- 1.304 ----- ----- ----- 0.249 RESID 8 (S): ----- 0.099 ----- ----- ----- 0.413 RESID 9 (D): ----- 0.052 ----- ----- ----- 0.053 RESID 10 (F): ----- -0.084 ----- ----- ----- 0.448 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.501 ppm Count: 8 Average Difference: -0.288 +/- 0.438 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: 0.436 ppm Count: 9 Average Difference: -0.210 +/- 0.405 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.703 0.007 RESID 3 (E): HA 4.190 4.190 4.197 -0.007 RESID 3 (E): H 8.250 8.250 8.879 -0.629 RESID 4 (G): H 8.140 8.140 8.153 -0.013 RESID 5 (T): HA 4.140 4.140 4.092 0.048 RESID 5 (T): H 7.952 7.952 7.576 0.376 RESID 6 (F): H 8.470 8.470 7.701 0.769 RESID 7 (T): HA 4.040 4.040 3.687 0.353 RESID 7 (T): H 8.060 8.060 7.784 0.276 RESID 8 (S): HA 4.290 4.290 4.271 0.019 RESID 8 (S): H 7.880 7.880 7.790 0.090 RESID 9 (D): HA 4.360 4.360 4.494 -0.134 RESID 9 (D): H 7.760 7.760 8.362 -0.602 RESID 10 (F): HA 4.340 4.340 4.237 0.103 RESID 10 (F): H 7.460 7.460 8.029 -0.569 N HA C CA CB H RESID 3 (E): ----- -0.007 ----- ----- ----- -0.629 RESID 4 (G): ----- ----- ----- ----- ----- -0.013 RESID 5 (T): ----- 0.048 ----- ----- ----- 0.376 RESID 6 (F): ----- ----- ----- ----- ----- 0.769 RESID 7 (T): ----- 0.353 ----- ----- ----- 0.276 RESID 8 (S): ----- 0.019 ----- ----- ----- 0.090 RESID 9 (D): ----- -0.134 ----- ----- ----- -0.602 RESID 10 (F): ----- 0.103 ----- ----- ----- -0.569 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 8 Average Difference: -0.134 +/- 0.189 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: 0.460 ppm Count: 9 Average Difference: 0.033 +/- 0.486 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.221 0.489 RESID 3 (E): HA 4.190 4.190 4.147 0.043 RESID 3 (E): H 8.250 8.250 8.896 -0.646 RESID 4 (G): H 8.140 8.140 8.288 -0.148 RESID 5 (T): HA 4.140 4.140 3.838 0.302 RESID 5 (T): H 7.952 7.952 7.468 0.484 RESID 6 (F): H 8.470 8.470 7.882 0.588 RESID 7 (T): HA 4.040 4.040 3.641 0.399 RESID 7 (T): H 8.060 8.060 7.540 0.520 RESID 8 (S): HA 4.290 4.290 4.026 0.264 RESID 8 (S): H 7.880 7.880 8.191 -0.311 RESID 9 (D): HA 4.360 4.360 4.435 -0.075 RESID 9 (D): H 7.760 7.760 7.777 -0.017 RESID 10 (F): HA 4.340 4.340 4.174 0.166 RESID 10 (F): H 7.460 7.460 8.082 -0.622 N HA C CA CB H RESID 3 (E): ----- 0.043 ----- ----- ----- -0.646 RESID 4 (G): ----- ----- ----- ----- ----- -0.148 RESID 5 (T): ----- 0.302 ----- ----- ----- 0.484 RESID 6 (F): ----- ----- ----- ----- ----- 0.588 RESID 7 (T): ----- 0.399 ----- ----- ----- 0.520 RESID 8 (S): ----- 0.264 ----- ----- ----- -0.311 RESID 9 (D): ----- -0.075 ----- ----- ----- -0.017 RESID 10 (F): ----- 0.166 ----- ----- ----- -0.622 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: 8 Average Difference: -0.218 +/- 0.161 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: 0.473 ppm Count: 9 Average Difference: -0.037 +/- 0.500 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): H 8.710 8.710 8.383 0.327 RESID 3 (E): HA 4.190 4.190 3.909 0.281 RESID 3 (E): H 8.250 8.250 8.758 -0.508 RESID 4 (G): H 8.140 8.140 7.891 0.249 RESID 5 (T): HA 4.140 4.140 4.141 -0.001 RESID 5 (T): H 7.952 7.952 8.352 -0.400 RESID 6 (F): H 8.470 8.470 8.723 -0.253 RESID 7 (T): HA 4.040 4.040 3.809 0.231 RESID 7 (T): H 8.060 8.060 8.201 -0.141 RESID 8 (S): HA 4.290 4.290 4.194 0.096 RESID 8 (S): H 7.880 7.880 7.672 0.208 RESID 9 (D): HA 4.360 4.360 4.518 -0.158 RESID 9 (D): H 7.760 7.760 8.117 -0.357 RESID 10 (F): HA 4.340 4.340 4.396 -0.056 RESID 10 (F): H 7.460 7.460 8.700 -1.240 N HA C CA CB H RESID 3 (E): ----- 0.281 ----- ----- ----- -0.508 RESID 4 (G): ----- ----- ----- ----- ----- 0.249 RESID 5 (T): ----- -0.001 ----- ----- ----- -0.400 RESID 6 (F): ----- ----- ----- ----- ----- -0.253 RESID 7 (T): ----- 0.231 ----- ----- ----- -0.141 RESID 8 (S): ----- 0.096 ----- ----- ----- 0.208 RESID 9 (D): ----- -0.158 ----- ----- ----- -0.357 RESID 10 (F): ----- -0.056 ----- ----- ----- -1.240 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 8 Average Difference: 0.005 +/- 0.195 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: 0.514 ppm Count: 9 Average Difference: 0.235 +/- 0.485 ppm