For BMRB entry 18420: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.269 4.269 4.447 -0.178 RESID 2 (I): H 8.590 8.590 8.636 -0.046 RESID 3 (G): H 8.591 8.591 8.160 0.431 RESID 4 (K): HA 4.138 4.138 4.614 -0.476 RESID 4 (K): H 7.854 7.854 7.979 -0.125 RESID 5 (F): HA 4.501 4.501 4.388 0.113 RESID 5 (F): H 7.897 7.897 8.319 -0.422 RESID 6 (L): HA 4.019 4.019 4.322 -0.303 RESID 6 (L): H 8.056 8.056 8.197 -0.141 RESID 7 (H): HA 4.397 4.397 4.327 0.070 RESID 7 (H): H 8.196 8.196 7.872 0.324 RESID 8 (S): HA 4.343 4.343 4.556 -0.213 RESID 8 (S): H 8.022 8.022 7.826 0.196 RESID 9 (A): HA 4.083 4.083 4.237 -0.154 RESID 9 (A): H 8.367 8.367 7.884 0.483 RESID 10 (K): HA 3.964 3.964 4.612 -0.648 RESID 10 (K): H 8.089 8.089 7.571 0.518 RESID 11 (K): HA 4.024 4.024 4.407 -0.383 RESID 11 (K): H 7.659 7.659 7.848 -0.189 RESID 12 (F): HA 4.459 4.459 4.751 -0.292 RESID 12 (F): H 8.196 8.196 8.349 -0.153 RESID 13 (G): H 8.713 8.713 8.530 0.183 RESID 14 (K): HA 4.002 4.002 4.007 -0.005 RESID 14 (K): H 8.352 8.352 8.287 0.065 RESID 15 (A): HA 4.188 4.188 4.182 0.006 RESID 15 (A): H 7.747 7.747 7.451 0.296 RESID 16 (F): HA 4.298 4.298 4.563 -0.265 RESID 16 (F): H 8.280 8.280 7.641 0.639 RESID 17 (V): HA 3.588 3.588 3.893 -0.305 RESID 17 (V): H 8.249 8.249 8.737 -0.488 RESID 18 (G): H 8.122 8.122 7.894 0.228 RESID 19 (E): HA 4.224 4.224 4.458 -0.234 RESID 19 (E): H 7.731 7.731 7.702 0.029 RESID 20 (I): HA 3.852 3.852 3.997 -0.145 RESID 20 (I): H 7.696 7.696 8.096 -0.400 RESID 21 (M): HA 4.315 4.315 4.197 0.118 RESID 21 (M): H 8.168 8.168 7.936 0.232 RESID 22 (N): HA 4.744 4.744 4.684 0.060 RESID 22 (N): H 7.905 7.905 8.023 -0.118 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.431 RESID 4 (K): ----- -0.476 ----- ----- ----- -0.125 RESID 5 (F): ----- 0.113 ----- ----- ----- -0.422 RESID 6 (L): ----- -0.303 ----- ----- ----- -0.141 RESID 7 (H): ----- 0.070 ----- ----- ----- 0.324 RESID 8 (S): ----- -0.213 ----- ----- ----- 0.196 RESID 9 (A): ----- -0.154 ----- ----- ----- 0.483 RESID 10 (K): ----- -0.648 ----- ----- ----- 0.518 RESID 11 (K): ----- -0.383 ----- ----- ----- -0.189 RESID 12 (F): ----- -0.292 ----- ----- ----- -0.153 RESID 13 (G): ----- ----- ----- ----- ----- 0.183 RESID 14 (K): ----- -0.005 ----- ----- ----- 0.065 RESID 15 (A): ----- 0.006 ----- ----- ----- 0.296 RESID 16 (F): ----- -0.265 ----- ----- ----- 0.639 RESID 17 (V): ----- -0.305 ----- ----- ----- -0.488 RESID 18 (G): ----- ----- ----- ----- ----- 0.228 RESID 19 (E): ----- -0.234 ----- ----- ----- 0.029 RESID 20 (I): ----- -0.145 ----- ----- ----- -0.400 RESID 21 (M): ----- 0.118 ----- ----- ----- 0.232 RESID 22 (N): ----- 0.060 ----- ----- ----- -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: 0.245 ppm Count: 24 Average Difference: 0.144 +/- 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: 0.321 ppm Count: 21 Average Difference: -0.074 +/- 0.320 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.269 4.269 3.866 0.403 RESID 2 (I): H 8.590 8.590 8.347 0.243 RESID 3 (G): H 8.591 8.591 8.782 -0.191 RESID 4 (K): HA 4.138 4.138 4.523 -0.385 RESID 4 (K): H 7.854 7.854 8.266 -0.412 RESID 5 (F): HA 4.501 4.501 4.314 0.187 RESID 5 (F): H 7.897 7.897 7.683 0.214 RESID 6 (L): HA 4.019 4.019 3.982 0.037 RESID 6 (L): H 8.056 8.056 7.430 0.626 RESID 7 (H): HA 4.397 4.397 4.244 0.153 RESID 7 (H): H 8.196 8.196 7.623 0.573 RESID 8 (S): HA 4.343 4.343 4.157 0.186 RESID 8 (S): H 8.022 8.022 7.973 0.049 RESID 9 (A): HA 4.083 4.083 3.980 0.103 RESID 9 (A): H 8.367 8.367 7.843 0.524 RESID 10 (K): HA 3.964 3.964 4.179 -0.215 RESID 10 (K): H 8.089 8.089 7.514 0.575 RESID 11 (K): HA 4.024 4.024 4.117 -0.093 RESID 11 (K): H 7.659 7.659 7.455 0.204 RESID 12 (F): HA 4.459 4.459 4.898 -0.439 RESID 12 (F): H 8.196 8.196 8.364 -0.168 RESID 13 (G): H 8.713 8.713 8.878 -0.165 RESID 14 (K): HA 4.002 4.002 4.154 -0.152 RESID 14 (K): H 8.352 8.352 7.544 0.808 RESID 15 (A): HA 4.188 4.188 4.150 0.038 RESID 15 (A): H 7.747 7.747 7.324 0.423 RESID 16 (F): HA 4.298 4.298 4.036 0.262 RESID 16 (F): H 8.280 8.280 7.868 0.412 RESID 17 (V): HA 3.588 3.588 3.728 -0.140 RESID 17 (V): H 8.249 8.249 8.065 0.184 RESID 18 (G): H 8.122 8.122 8.320 -0.198 RESID 19 (E): HA 4.224 4.224 4.308 -0.084 RESID 19 (E): H 7.731 7.731 7.471 0.260 RESID 20 (I): HA 3.852 3.852 3.903 -0.051 RESID 20 (I): H 7.696 7.696 7.615 0.081 RESID 21 (M): HA 4.315 4.315 4.613 -0.298 RESID 21 (M): H 8.168 8.168 8.100 0.068 RESID 22 (N): HA 4.744 4.744 4.836 -0.092 RESID 22 (N): H 7.905 7.905 8.566 -0.661 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.191 RESID 4 (K): ----- -0.385 ----- ----- ----- -0.412 RESID 5 (F): ----- 0.187 ----- ----- ----- 0.214 RESID 6 (L): ----- 0.037 ----- ----- ----- 0.626 RESID 7 (H): ----- 0.153 ----- ----- ----- 0.573 RESID 8 (S): ----- 0.186 ----- ----- ----- 0.049 RESID 9 (A): ----- 0.103 ----- ----- ----- 0.524 RESID 10 (K): ----- -0.215 ----- ----- ----- 0.575 RESID 11 (K): ----- -0.093 ----- ----- ----- 0.204 RESID 12 (F): ----- -0.439 ----- ----- ----- -0.168 RESID 13 (G): ----- ----- ----- ----- ----- -0.165 RESID 14 (K): ----- -0.152 ----- ----- ----- 0.808 RESID 15 (A): ----- 0.038 ----- ----- ----- 0.423 RESID 16 (F): ----- 0.262 ----- ----- ----- 0.412 RESID 17 (V): ----- -0.140 ----- ----- ----- 0.184 RESID 18 (G): ----- ----- ----- ----- ----- -0.198 RESID 19 (E): ----- -0.084 ----- ----- ----- 0.260 RESID 20 (I): ----- -0.051 ----- ----- ----- 0.081 RESID 21 (M): ----- -0.298 ----- ----- ----- 0.068 RESID 22 (N): ----- -0.092 ----- ----- ----- -0.661 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 24 Average Difference: -0.029 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.398 ppm Count: 21 Average Difference: -0.164 +/- 0.372 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.269 4.269 3.932 0.337 RESID 2 (I): H 8.590 8.590 8.669 -0.079 RESID 3 (G): H 8.591 8.591 8.708 -0.117 RESID 4 (K): HA 4.138 4.138 4.501 -0.363 RESID 4 (K): H 7.854 7.854 7.978 -0.124 RESID 5 (F): HA 4.501 4.501 4.484 0.017 RESID 5 (F): H 7.897 7.897 7.742 0.155 RESID 6 (L): HA 4.019 4.019 4.074 -0.055 RESID 6 (L): H 8.056 8.056 8.074 -0.018 RESID 7 (H): HA 4.397 4.397 4.289 0.108 RESID 7 (H): H 8.196 8.196 7.642 0.554 RESID 8 (S): HA 4.343 4.343 4.204 0.139 RESID 8 (S): H 8.022 8.022 7.495 0.527 RESID 9 (A): HA 4.083 4.083 4.042 0.041 RESID 9 (A): H 8.367 8.367 7.530 0.837 RESID 10 (K): HA 3.964 3.964 4.339 -0.375 RESID 10 (K): H 8.089 8.089 7.403 0.686 RESID 11 (K): HA 4.024 4.024 4.022 0.002 RESID 11 (K): H 7.659 7.659 7.721 -0.062 RESID 12 (F): HA 4.459 4.459 4.676 -0.217 RESID 12 (F): H 8.196 8.196 7.594 0.602 RESID 13 (G): H 8.713 8.713 8.133 0.580 RESID 14 (K): HA 4.002 4.002 4.085 -0.083 RESID 14 (K): H 8.352 8.352 8.042 0.310 RESID 15 (A): HA 4.188 4.188 4.226 -0.038 RESID 15 (A): H 7.747 7.747 7.286 0.461 RESID 16 (F): HA 4.298 4.298 4.377 -0.079 RESID 16 (F): H 8.280 8.280 7.551 0.729 RESID 17 (V): HA 3.588 3.588 3.657 -0.069 RESID 17 (V): H 8.249 8.249 8.389 -0.140 RESID 18 (G): H 8.122 8.122 7.875 0.247 RESID 19 (E): HA 4.224 4.224 4.259 -0.035 RESID 19 (E): H 7.731 7.731 7.244 0.487 RESID 20 (I): HA 3.852 3.852 3.707 0.145 RESID 20 (I): H 7.696 7.696 8.042 -0.346 RESID 21 (M): HA 4.315 4.315 4.388 -0.073 RESID 21 (M): H 8.168 8.168 7.660 0.508 RESID 22 (N): HA 4.744 4.744 4.818 -0.074 RESID 22 (N): H 7.905 7.905 7.892 0.013 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.117 RESID 4 (K): ----- -0.363 ----- ----- ----- -0.124 RESID 5 (F): ----- 0.017 ----- ----- ----- 0.155 RESID 6 (L): ----- -0.055 ----- ----- ----- -0.018 RESID 7 (H): ----- 0.108 ----- ----- ----- 0.554 RESID 8 (S): ----- 0.139 ----- ----- ----- 0.527 RESID 9 (A): ----- 0.041 ----- ----- ----- 0.837 RESID 10 (K): ----- -0.375 ----- ----- ----- 0.686 RESID 11 (K): ----- 0.002 ----- ----- ----- -0.062 RESID 12 (F): ----- -0.217 ----- ----- ----- 0.602 RESID 13 (G): ----- ----- ----- ----- ----- 0.580 RESID 14 (K): ----- -0.083 ----- ----- ----- 0.310 RESID 15 (A): ----- -0.038 ----- ----- ----- 0.461 RESID 16 (F): ----- -0.079 ----- ----- ----- 0.729 RESID 17 (V): ----- -0.069 ----- ----- ----- -0.140 RESID 18 (G): ----- ----- ----- ----- ----- 0.247 RESID 19 (E): ----- -0.035 ----- ----- ----- 0.487 RESID 20 (I): ----- 0.145 ----- ----- ----- -0.346 RESID 21 (M): ----- -0.073 ----- ----- ----- 0.508 RESID 22 (N): ----- -0.074 ----- ----- ----- 0.013 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 24 Average Difference: -0.009 +/- 0.184 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: 0.439 ppm Count: 21 Average Difference: -0.277 +/- 0.350 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.269 4.269 4.468 -0.199 RESID 2 (I): H 8.590 8.590 8.130 0.460 RESID 3 (G): H 8.591 8.591 8.399 0.192 RESID 4 (K): HA 4.138 4.138 4.520 -0.382 RESID 4 (K): H 7.854 7.854 7.763 0.091 RESID 5 (F): HA 4.501 4.501 4.453 0.048 RESID 5 (F): H 7.897 7.897 8.099 -0.202 RESID 6 (L): HA 4.019 4.019 4.321 -0.302 RESID 6 (L): H 8.056 8.056 8.103 -0.047 RESID 7 (H): HA 4.397 4.397 4.536 -0.139 RESID 7 (H): H 8.196 8.196 7.647 0.549 RESID 8 (S): HA 4.343 4.343 4.442 -0.100 RESID 8 (S): H 8.022 8.022 7.839 0.183 RESID 9 (A): HA 4.083 4.083 4.003 0.080 RESID 9 (A): H 8.367 8.367 7.915 0.452 RESID 10 (K): HA 3.964 3.964 4.280 -0.316 RESID 10 (K): H 8.089 8.089 7.613 0.476 RESID 11 (K): HA 4.024 4.024 4.287 -0.263 RESID 11 (K): H 7.659 7.659 7.730 -0.071 RESID 12 (F): HA 4.459 4.459 4.701 -0.242 RESID 12 (F): H 8.196 8.196 8.324 -0.128 RESID 13 (G): H 8.713 8.713 7.923 0.790 RESID 14 (K): HA 4.002 4.002 4.117 -0.115 RESID 14 (K): H 8.352 8.352 8.053 0.299 RESID 15 (A): HA 4.188 4.188 4.191 -0.003 RESID 15 (A): H 7.747 7.747 7.882 -0.135 RESID 16 (F): HA 4.298 4.298 4.237 0.061 RESID 16 (F): H 8.280 8.280 7.643 0.637 RESID 17 (V): HA 3.588 3.588 3.571 0.017 RESID 17 (V): H 8.249 8.249 8.102 0.147 RESID 18 (G): H 8.122 8.122 8.190 -0.068 RESID 19 (E): HA 4.224 4.224 4.336 -0.112 RESID 19 (E): H 7.731 7.731 7.410 0.321 RESID 20 (I): HA 3.852 3.852 3.766 0.086 RESID 20 (I): H 7.696 7.696 7.213 0.483 RESID 21 (M): HA 4.315 4.315 4.424 -0.109 RESID 21 (M): H 8.168 8.168 7.829 0.339 RESID 22 (N): HA 4.744 4.744 4.798 -0.054 RESID 22 (N): H 7.905 7.905 7.873 0.032 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.192 RESID 4 (K): ----- -0.382 ----- ----- ----- 0.091 RESID 5 (F): ----- 0.048 ----- ----- ----- -0.202 RESID 6 (L): ----- -0.302 ----- ----- ----- -0.047 RESID 7 (H): ----- -0.139 ----- ----- ----- 0.549 RESID 8 (S): ----- -0.100 ----- ----- ----- 0.183 RESID 9 (A): ----- 0.080 ----- ----- ----- 0.452 RESID 10 (K): ----- -0.316 ----- ----- ----- 0.476 RESID 11 (K): ----- -0.263 ----- ----- ----- -0.071 RESID 12 (F): ----- -0.242 ----- ----- ----- -0.128 RESID 13 (G): ----- ----- ----- ----- ----- 0.790 RESID 14 (K): ----- -0.115 ----- ----- ----- 0.299 RESID 15 (A): ----- -0.003 ----- ----- ----- -0.135 RESID 16 (F): ----- 0.061 ----- ----- ----- 0.637 RESID 17 (V): ----- 0.017 ----- ----- ----- 0.147 RESID 18 (G): ----- ----- ----- ----- ----- -0.068 RESID 19 (E): ----- -0.112 ----- ----- ----- 0.321 RESID 20 (I): ----- 0.086 ----- ----- ----- 0.483 RESID 21 (M): ----- -0.109 ----- ----- ----- 0.339 RESID 22 (N): ----- -0.054 ----- ----- ----- 0.032 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 24 Average Difference: 0.107 +/- 0.151 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: 0.359 ppm Count: 21 Average Difference: -0.229 +/- 0.283 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.269 4.269 3.817 0.452 RESID 2 (I): H 8.590 8.590 8.393 0.197 RESID 3 (G): H 8.591 8.591 8.773 -0.182 RESID 4 (K): HA 4.138 4.138 4.462 -0.324 RESID 4 (K): H 7.854 7.854 8.196 -0.342 RESID 5 (F): HA 4.501 4.501 4.361 0.140 RESID 5 (F): H 7.897 7.897 7.819 0.078 RESID 6 (L): HA 4.019 4.019 4.276 -0.257 RESID 6 (L): H 8.056 8.056 7.624 0.432 RESID 7 (H): HA 4.397 4.397 4.225 0.172 RESID 7 (H): H 8.196 8.196 7.683 0.513 RESID 8 (S): HA 4.343 4.343 4.616 -0.273 RESID 8 (S): H 8.022 8.022 8.637 -0.615 RESID 9 (A): HA 4.083 4.083 4.206 -0.123 RESID 9 (A): H 8.367 8.367 7.838 0.529 RESID 10 (K): HA 3.964 3.964 4.224 -0.260 RESID 10 (K): H 8.089 8.089 7.619 0.470 RESID 11 (K): HA 4.024 4.024 4.410 -0.386 RESID 11 (K): H 7.659 7.659 8.035 -0.376 RESID 12 (F): HA 4.459 4.459 4.674 -0.215 RESID 12 (F): H 8.196 8.196 7.878 0.318 RESID 13 (G): H 8.713 8.713 8.413 0.300 RESID 14 (K): HA 4.002 4.002 4.019 -0.017 RESID 14 (K): H 8.352 8.352 8.482 -0.131 RESID 15 (A): HA 4.188 4.188 4.236 -0.048 RESID 15 (A): H 7.747 7.747 7.726 0.021 RESID 16 (F): HA 4.298 4.298 4.274 0.024 RESID 16 (F): H 8.280 8.280 8.047 0.233 RESID 17 (V): HA 3.588 3.588 3.916 -0.328 RESID 17 (V): H 8.249 8.249 8.386 -0.137 RESID 18 (G): H 8.122 8.122 7.669 0.453 RESID 19 (E): HA 4.224 4.224 4.244 -0.020 RESID 19 (E): H 7.731 7.731 7.424 0.307 RESID 20 (I): HA 3.852 3.852 3.933 -0.081 RESID 20 (I): H 7.696 7.696 7.899 -0.203 RESID 21 (M): HA 4.315 4.315 4.190 0.125 RESID 21 (M): H 8.168 8.168 8.001 0.167 RESID 22 (N): HA 4.744 4.744 4.850 -0.106 RESID 22 (N): H 7.905 7.905 7.937 -0.032 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.182 RESID 4 (K): ----- -0.324 ----- ----- ----- -0.342 RESID 5 (F): ----- 0.140 ----- ----- ----- 0.078 RESID 6 (L): ----- -0.257 ----- ----- ----- 0.432 RESID 7 (H): ----- 0.172 ----- ----- ----- 0.513 RESID 8 (S): ----- -0.273 ----- ----- ----- -0.615 RESID 9 (A): ----- -0.123 ----- ----- ----- 0.529 RESID 10 (K): ----- -0.260 ----- ----- ----- 0.470 RESID 11 (K): ----- -0.386 ----- ----- ----- -0.376 RESID 12 (F): ----- -0.215 ----- ----- ----- 0.318 RESID 13 (G): ----- ----- ----- ----- ----- 0.300 RESID 14 (K): ----- -0.017 ----- ----- ----- -0.131 RESID 15 (A): ----- -0.048 ----- ----- ----- 0.021 RESID 16 (F): ----- 0.024 ----- ----- ----- 0.233 RESID 17 (V): ----- -0.328 ----- ----- ----- -0.137 RESID 18 (G): ----- ----- ----- ----- ----- 0.453 RESID 19 (E): ----- -0.020 ----- ----- ----- 0.307 RESID 20 (I): ----- -0.081 ----- ----- ----- -0.203 RESID 21 (M): ----- 0.125 ----- ----- ----- 0.167 RESID 22 (N): ----- -0.106 ----- ----- ----- -0.032 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 24 Average Difference: 0.013 +/- 0.237 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: 0.332 ppm Count: 21 Average Difference: -0.095 +/- 0.326 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.269 4.269 4.435 -0.166 RESID 2 (I): H 8.590 8.590 8.918 -0.328 RESID 3 (G): H 8.591 8.591 8.043 0.548 RESID 4 (K): HA 4.138 4.138 4.354 -0.216 RESID 4 (K): H 7.854 7.854 8.297 -0.443 RESID 5 (F): HA 4.501 4.501 4.547 -0.046 RESID 5 (F): H 7.897 7.897 8.630 -0.733 RESID 6 (L): HA 4.019 4.019 4.661 -0.642 RESID 6 (L): H 8.056 8.056 7.438 0.618 RESID 7 (H): HA 4.397 4.397 4.455 -0.058 RESID 7 (H): H 8.196 8.196 7.803 0.393 RESID 8 (S): HA 4.343 4.343 4.480 -0.137 RESID 8 (S): H 8.022 8.022 8.266 -0.244 RESID 9 (A): HA 4.083 4.083 4.248 -0.165 RESID 9 (A): H 8.367 8.367 8.748 -0.381 RESID 10 (K): HA 3.964 3.964 4.502 -0.538 RESID 10 (K): H 8.089 8.089 7.595 0.494 RESID 11 (K): HA 4.024 4.024 4.344 -0.320 RESID 11 (K): H 7.659 7.659 7.916 -0.257 RESID 12 (F): HA 4.459 4.459 4.607 -0.148 RESID 12 (F): H 8.196 8.196 8.078 0.118 RESID 13 (G): H 8.713 8.713 8.033 0.680 RESID 14 (K): HA 4.002 4.002 4.056 -0.054 RESID 14 (K): H 8.352 8.352 8.363 -0.011 RESID 15 (A): HA 4.188 4.188 4.434 -0.246 RESID 15 (A): H 7.747 7.747 7.656 0.091 RESID 16 (F): HA 4.298 4.298 4.678 -0.380 RESID 16 (F): H 8.280 8.280 7.883 0.397 RESID 17 (V): HA 3.588 3.588 3.606 -0.018 RESID 17 (V): H 8.249 8.249 8.909 -0.660 RESID 18 (G): H 8.122 8.122 8.048 0.074 RESID 19 (E): HA 4.224 4.224 4.425 -0.201 RESID 19 (E): H 7.731 7.731 7.476 0.255 RESID 20 (I): HA 3.852 3.852 3.772 0.080 RESID 20 (I): H 7.696 7.696 8.050 -0.354 RESID 21 (M): HA 4.315 4.315 4.421 -0.106 RESID 21 (M): H 8.168 8.168 7.569 0.599 RESID 22 (N): HA 4.744 4.744 4.889 -0.145 RESID 22 (N): H 7.905 7.905 7.807 0.098 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.548 RESID 4 (K): ----- -0.216 ----- ----- ----- -0.443 RESID 5 (F): ----- -0.046 ----- ----- ----- -0.733 RESID 6 (L): ----- -0.642 ----- ----- ----- 0.618 RESID 7 (H): ----- -0.058 ----- ----- ----- 0.393 RESID 8 (S): ----- -0.137 ----- ----- ----- -0.244 RESID 9 (A): ----- -0.165 ----- ----- ----- -0.381 RESID 10 (K): ----- -0.538 ----- ----- ----- 0.494 RESID 11 (K): ----- -0.320 ----- ----- ----- -0.257 RESID 12 (F): ----- -0.148 ----- ----- ----- 0.118 RESID 13 (G): ----- ----- ----- ----- ----- 0.680 RESID 14 (K): ----- -0.054 ----- ----- ----- -0.011 RESID 15 (A): ----- -0.246 ----- ----- ----- 0.091 RESID 16 (F): ----- -0.380 ----- ----- ----- 0.397 RESID 17 (V): ----- -0.018 ----- ----- ----- -0.660 RESID 18 (G): ----- ----- ----- ----- ----- 0.074 RESID 19 (E): ----- -0.201 ----- ----- ----- 0.255 RESID 20 (I): ----- 0.080 ----- ----- ----- -0.354 RESID 21 (M): ----- -0.106 ----- ----- ----- 0.599 RESID 22 (N): ----- -0.145 ----- ----- ----- 0.098 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: 0.162 +/- 0.181 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: 0.427 ppm Count: 21 Average Difference: -0.045 +/- 0.435 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.269 4.269 4.566 -0.297 RESID 2 (I): H 8.590 8.590 8.282 0.308 RESID 3 (G): H 8.591 8.591 8.195 0.396 RESID 4 (K): HA 4.138 4.138 4.681 -0.543 RESID 4 (K): H 7.854 7.854 8.011 -0.157 RESID 5 (F): HA 4.501 4.501 4.509 -0.008 RESID 5 (F): H 7.897 7.897 8.412 -0.515 RESID 6 (L): HA 4.019 4.019 4.096 -0.077 RESID 6 (L): H 8.056 8.056 8.197 -0.141 RESID 7 (H): HA 4.397 4.397 4.382 0.015 RESID 7 (H): H 8.196 8.196 7.835 0.361 RESID 8 (S): HA 4.343 4.343 4.475 -0.132 RESID 8 (S): H 8.022 8.022 7.570 0.452 RESID 9 (A): HA 4.083 4.083 3.976 0.107 RESID 9 (A): H 8.367 8.367 8.132 0.235 RESID 10 (K): HA 3.964 3.964 4.487 -0.523 RESID 10 (K): H 8.089 8.089 7.407 0.682 RESID 11 (K): HA 4.024 4.024 4.289 -0.265 RESID 11 (K): H 7.659 7.659 8.032 -0.373 RESID 12 (F): HA 4.459 4.459 4.709 -0.250 RESID 12 (F): H 8.196 8.196 8.268 -0.072 RESID 13 (G): H 8.713 8.713 8.260 0.453 RESID 14 (K): HA 4.002 4.002 4.026 -0.024 RESID 14 (K): H 8.352 8.352 8.417 -0.065 RESID 15 (A): HA 4.188 4.188 4.206 -0.018 RESID 15 (A): H 7.747 7.747 7.822 -0.075 RESID 16 (F): HA 4.298 4.298 4.745 -0.447 RESID 16 (F): H 8.280 8.280 7.906 0.374 RESID 17 (V): HA 3.588 3.588 3.994 -0.406 RESID 17 (V): H 8.249 8.249 8.789 -0.540 RESID 18 (G): H 8.122 8.122 7.804 0.318 RESID 19 (E): HA 4.224 4.224 4.415 -0.191 RESID 19 (E): H 7.731 7.731 7.496 0.235 RESID 20 (I): HA 3.852 3.852 4.118 -0.266 RESID 20 (I): H 7.696 7.696 8.312 -0.616 RESID 21 (M): HA 4.315 4.315 4.383 -0.068 RESID 21 (M): H 8.168 8.168 7.497 0.671 RESID 22 (N): HA 4.744 4.744 4.939 -0.195 RESID 22 (N): H 7.905 7.905 8.262 -0.357 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.396 RESID 4 (K): ----- -0.543 ----- ----- ----- -0.157 RESID 5 (F): ----- -0.008 ----- ----- ----- -0.515 RESID 6 (L): ----- -0.077 ----- ----- ----- -0.141 RESID 7 (H): ----- 0.015 ----- ----- ----- 0.361 RESID 8 (S): ----- -0.132 ----- ----- ----- 0.452 RESID 9 (A): ----- 0.107 ----- ----- ----- 0.235 RESID 10 (K): ----- -0.523 ----- ----- ----- 0.682 RESID 11 (K): ----- -0.265 ----- ----- ----- -0.373 RESID 12 (F): ----- -0.250 ----- ----- ----- -0.072 RESID 13 (G): ----- ----- ----- ----- ----- 0.453 RESID 14 (K): ----- -0.024 ----- ----- ----- -0.065 RESID 15 (A): ----- -0.018 ----- ----- ----- -0.075 RESID 16 (F): ----- -0.447 ----- ----- ----- 0.374 RESID 17 (V): ----- -0.406 ----- ----- ----- -0.540 RESID 18 (G): ----- ----- ----- ----- ----- 0.318 RESID 19 (E): ----- -0.191 ----- ----- ----- 0.235 RESID 20 (I): ----- -0.266 ----- ----- ----- -0.616 RESID 21 (M): ----- -0.068 ----- ----- ----- 0.671 RESID 22 (N): ----- -0.195 ----- ----- ----- -0.357 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 24 Average Difference: 0.160 +/- 0.193 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: 0.398 ppm Count: 21 Average Difference: -0.075 +/- 0.400 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.269 4.269 4.617 -0.348 RESID 2 (I): H 8.590 8.590 8.199 0.391 RESID 3 (G): H 8.591 8.591 8.411 0.180 RESID 4 (K): HA 4.138 4.138 4.014 0.124 RESID 4 (K): H 7.854 7.854 7.670 0.184 RESID 5 (F): HA 4.501 4.501 4.410 0.091 RESID 5 (F): H 7.897 7.897 8.054 -0.157 RESID 6 (L): HA 4.019 4.019 4.062 -0.043 RESID 6 (L): H 8.056 8.056 7.957 0.099 RESID 7 (H): HA 4.397 4.397 4.303 0.094 RESID 7 (H): H 8.196 8.196 7.353 0.843 RESID 8 (S): HA 4.343 4.343 4.450 -0.107 RESID 8 (S): H 8.022 8.022 8.150 -0.128 RESID 9 (A): HA 4.083 4.083 4.028 0.055 RESID 9 (A): H 8.367 8.367 7.455 0.912 RESID 10 (K): HA 3.964 3.964 4.311 -0.347 RESID 10 (K): H 8.089 8.089 7.382 0.707 RESID 11 (K): HA 4.024 4.024 4.248 -0.224 RESID 11 (K): H 7.659 7.659 7.601 0.058 RESID 12 (F): HA 4.459 4.459 4.662 -0.203 RESID 12 (F): H 8.196 8.196 7.977 0.219 RESID 13 (G): H 8.713 8.713 8.751 -0.038 RESID 14 (K): HA 4.002 4.002 4.027 -0.025 RESID 14 (K): H 8.352 8.352 8.092 0.260 RESID 15 (A): HA 4.188 4.188 4.040 0.148 RESID 15 (A): H 7.747 7.747 7.413 0.334 RESID 16 (F): HA 4.298 4.298 4.447 -0.149 RESID 16 (F): H 8.280 8.280 7.402 0.878 RESID 17 (V): HA 3.588 3.588 3.949 -0.361 RESID 17 (V): H 8.249 8.249 8.818 -0.569 RESID 18 (G): H 8.122 8.122 7.927 0.195 RESID 19 (E): HA 4.224 4.224 4.332 -0.108 RESID 19 (E): H 7.731 7.731 7.692 0.039 RESID 20 (I): HA 3.852 3.852 3.773 0.079 RESID 20 (I): H 7.696 7.696 7.994 -0.298 RESID 21 (M): HA 4.315 4.315 4.510 -0.195 RESID 21 (M): H 8.168 8.168 8.211 -0.043 RESID 22 (N): HA 4.744 4.744 4.817 -0.073 RESID 22 (N): H 7.905 7.905 7.895 0.010 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.180 RESID 4 (K): ----- 0.124 ----- ----- ----- 0.184 RESID 5 (F): ----- 0.091 ----- ----- ----- -0.157 RESID 6 (L): ----- -0.043 ----- ----- ----- 0.099 RESID 7 (H): ----- 0.094 ----- ----- ----- 0.843 RESID 8 (S): ----- -0.107 ----- ----- ----- -0.128 RESID 9 (A): ----- 0.055 ----- ----- ----- 0.912 RESID 10 (K): ----- -0.347 ----- ----- ----- 0.707 RESID 11 (K): ----- -0.224 ----- ----- ----- 0.058 RESID 12 (F): ----- -0.203 ----- ----- ----- 0.219 RESID 13 (G): ----- ----- ----- ----- ----- -0.038 RESID 14 (K): ----- -0.025 ----- ----- ----- 0.260 RESID 15 (A): ----- 0.148 ----- ----- ----- 0.334 RESID 16 (F): ----- -0.149 ----- ----- ----- 0.878 RESID 17 (V): ----- -0.361 ----- ----- ----- -0.569 RESID 18 (G): ----- ----- ----- ----- ----- 0.195 RESID 19 (E): ----- -0.108 ----- ----- ----- 0.039 RESID 20 (I): ----- 0.079 ----- ----- ----- -0.298 RESID 21 (M): ----- -0.195 ----- ----- ----- -0.043 RESID 22 (N): ----- -0.073 ----- ----- ----- 0.010 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 24 Average Difference: 0.068 +/- 0.205 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: 0.424 ppm Count: 21 Average Difference: -0.194 +/- 0.386 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.269 4.269 4.671 -0.402 RESID 2 (I): H 8.590 8.590 8.522 0.068 RESID 3 (G): H 8.591 8.591 7.929 0.662 RESID 4 (K): HA 4.138 4.138 4.624 -0.486 RESID 4 (K): H 7.854 7.854 8.271 -0.417 RESID 5 (F): HA 4.501 4.501 4.666 -0.165 RESID 5 (F): H 7.897 7.897 7.920 -0.023 RESID 6 (L): HA 4.019 4.019 3.818 0.201 RESID 6 (L): H 8.056 8.056 7.840 0.216 RESID 7 (H): HA 4.397 4.397 4.254 0.143 RESID 7 (H): H 8.196 8.196 8.047 0.149 RESID 8 (S): HA 4.343 4.343 4.557 -0.214 RESID 8 (S): H 8.022 8.022 8.037 -0.015 RESID 9 (A): HA 4.083 4.083 4.323 -0.240 RESID 9 (A): H 8.367 8.367 8.052 0.315 RESID 10 (K): HA 3.964 3.964 4.295 -0.331 RESID 10 (K): H 8.089 8.089 7.604 0.485 RESID 11 (K): HA 4.024 4.024 4.147 -0.123 RESID 11 (K): H 7.659 7.659 7.630 0.029 RESID 12 (F): HA 4.459 4.459 4.835 -0.376 RESID 12 (F): H 8.196 8.196 8.443 -0.247 RESID 13 (G): H 8.713 8.713 8.932 -0.219 RESID 14 (K): HA 4.002 4.002 4.056 -0.054 RESID 14 (K): H 8.352 8.352 8.418 -0.066 RESID 15 (A): HA 4.188 4.188 4.103 0.085 RESID 15 (A): H 7.747 7.747 7.634 0.113 RESID 16 (F): HA 4.298 4.298 4.715 -0.417 RESID 16 (F): H 8.280 8.280 7.811 0.469 RESID 17 (V): HA 3.588 3.588 3.953 -0.365 RESID 17 (V): H 8.249 8.249 8.832 -0.583 RESID 18 (G): H 8.122 8.122 7.934 0.188 RESID 19 (E): HA 4.224 4.224 4.470 -0.246 RESID 19 (E): H 7.731 7.731 7.676 0.055 RESID 20 (I): HA 3.852 3.852 3.763 0.089 RESID 20 (I): H 7.696 7.696 8.776 -1.080 RESID 21 (M): HA 4.315 4.315 4.290 0.025 RESID 21 (M): H 8.168 8.168 7.856 0.312 RESID 22 (N): HA 4.744 4.744 4.787 -0.043 RESID 22 (N): H 7.905 7.905 7.753 0.152 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.662 RESID 4 (K): ----- -0.486 ----- ----- ----- -0.417 RESID 5 (F): ----- -0.165 ----- ----- ----- -0.023 RESID 6 (L): ----- 0.201 ----- ----- ----- 0.216 RESID 7 (H): ----- 0.143 ----- ----- ----- 0.149 RESID 8 (S): ----- -0.214 ----- ----- ----- -0.015 RESID 9 (A): ----- -0.240 ----- ----- ----- 0.315 RESID 10 (K): ----- -0.331 ----- ----- ----- 0.485 RESID 11 (K): ----- -0.123 ----- ----- ----- 0.029 RESID 12 (F): ----- -0.376 ----- ----- ----- -0.247 RESID 13 (G): ----- ----- ----- ----- ----- -0.219 RESID 14 (K): ----- -0.054 ----- ----- ----- -0.066 RESID 15 (A): ----- 0.085 ----- ----- ----- 0.113 RESID 16 (F): ----- -0.417 ----- ----- ----- 0.469 RESID 17 (V): ----- -0.365 ----- ----- ----- -0.583 RESID 18 (G): ----- ----- ----- ----- ----- 0.188 RESID 19 (E): ----- -0.246 ----- ----- ----- 0.055 RESID 20 (I): ----- 0.089 ----- ----- ----- -1.080 RESID 21 (M): ----- 0.025 ----- ----- ----- 0.312 RESID 22 (N): ----- -0.043 ----- ----- ----- 0.152 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 24 Average Difference: 0.169 +/- 0.197 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: 0.380 ppm Count: 21 Average Difference: -0.027 +/- 0.388 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.269 4.269 3.817 0.452 RESID 2 (I): H 8.590 8.590 8.708 -0.118 RESID 3 (G): H 8.591 8.591 8.713 -0.122 RESID 4 (K): HA 4.138 4.138 4.590 -0.452 RESID 4 (K): H 7.854 7.854 8.082 -0.228 RESID 5 (F): HA 4.501 4.501 4.423 0.078 RESID 5 (F): H 7.897 7.897 7.739 0.158 RESID 6 (L): HA 4.019 4.019 4.143 -0.124 RESID 6 (L): H 8.056 8.056 8.155 -0.099 RESID 7 (H): HA 4.397 4.397 4.396 0.001 RESID 7 (H): H 8.196 8.196 7.510 0.686 RESID 8 (S): HA 4.343 4.343 4.264 0.079 RESID 8 (S): H 8.022 8.022 7.533 0.489 RESID 9 (A): HA 4.083 4.083 3.588 0.495 RESID 9 (A): H 8.367 8.367 7.709 0.658 RESID 10 (K): HA 3.964 3.964 4.283 -0.319 RESID 10 (K): H 8.089 8.089 7.334 0.755 RESID 11 (K): HA 4.024 4.024 4.156 -0.132 RESID 11 (K): H 7.659 7.659 7.589 0.070 RESID 12 (F): HA 4.459 4.459 5.009 -0.550 RESID 12 (F): H 8.196 8.196 7.583 0.613 RESID 13 (G): H 8.713 8.713 7.522 1.191 RESID 14 (K): HA 4.002 4.002 4.197 -0.195 RESID 14 (K): H 8.352 8.352 8.160 0.192 RESID 15 (A): HA 4.188 4.188 4.138 0.050 RESID 15 (A): H 7.747 7.747 8.206 -0.459 RESID 16 (F): HA 4.298 4.298 4.461 -0.163 RESID 16 (F): H 8.280 8.280 7.507 0.773 RESID 17 (V): HA 3.588 3.588 3.999 -0.411 RESID 17 (V): H 8.249 8.249 8.479 -0.230 RESID 18 (G): H 8.122 8.122 7.925 0.197 RESID 19 (E): HA 4.224 4.224 4.500 -0.276 RESID 19 (E): H 7.731 7.731 7.549 0.182 RESID 20 (I): HA 3.852 3.852 3.848 0.004 RESID 20 (I): H 7.696 7.696 8.424 -0.728 RESID 21 (M): HA 4.315 4.315 4.680 -0.365 RESID 21 (M): H 8.168 8.168 7.767 0.401 RESID 22 (N): HA 4.744 4.744 4.851 -0.107 RESID 22 (N): H 7.905 7.905 7.848 0.057 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.122 RESID 4 (K): ----- -0.452 ----- ----- ----- -0.228 RESID 5 (F): ----- 0.078 ----- ----- ----- 0.158 RESID 6 (L): ----- -0.124 ----- ----- ----- -0.099 RESID 7 (H): ----- 0.001 ----- ----- ----- 0.686 RESID 8 (S): ----- 0.079 ----- ----- ----- 0.489 RESID 9 (A): ----- 0.495 ----- ----- ----- 0.658 RESID 10 (K): ----- -0.319 ----- ----- ----- 0.755 RESID 11 (K): ----- -0.132 ----- ----- ----- 0.070 RESID 12 (F): ----- -0.550 ----- ----- ----- 0.613 RESID 13 (G): ----- ----- ----- ----- ----- 1.191 RESID 14 (K): ----- -0.195 ----- ----- ----- 0.192 RESID 15 (A): ----- 0.050 ----- ----- ----- -0.459 RESID 16 (F): ----- -0.163 ----- ----- ----- 0.773 RESID 17 (V): ----- -0.411 ----- ----- ----- -0.230 RESID 18 (G): ----- ----- ----- ----- ----- 0.197 RESID 19 (E): ----- -0.276 ----- ----- ----- 0.182 RESID 20 (I): ----- 0.004 ----- ----- ----- -0.728 RESID 21 (M): ----- -0.365 ----- ----- ----- 0.401 RESID 22 (N): ----- -0.107 ----- ----- ----- 0.057 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 24 Average Difference: 0.089 +/- 0.312 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: 0.502 ppm Count: 21 Average Difference: -0.211 +/- 0.466 ppm