For BMRB entry 17644: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.317 0.155 RESID 3 (T): H 8.419 8.419 7.936 0.483 RESID 4 (L): HA 3.938 3.938 4.667 -0.729 RESID 4 (L): H 9.032 9.032 8.420 0.612 RESID 5 (E): HA 4.027 4.027 3.923 0.104 RESID 5 (E): H 7.703 7.703 8.747 -1.044 RESID 6 (K): HA 4.033 4.033 4.131 -0.098 RESID 6 (K): H 7.972 7.972 7.953 0.019 RESID 7 (L): HA 4.037 4.037 4.042 -0.005 RESID 7 (L): H 8.146 8.146 8.245 -0.099 RESID 8 (M): HA 4.312 4.312 4.084 0.228 RESID 8 (M): H 8.406 8.406 7.538 0.868 RESID 9 (K): HA 4.183 4.183 4.074 0.109 RESID 9 (K): H 8.071 8.071 7.911 0.160 RESID 10 (A): HA 4.164 4.164 4.103 0.061 RESID 10 (A): H 8.107 8.107 8.615 -0.508 RESID 11 (F): HA 4.281 4.281 4.071 0.210 RESID 11 (F): H 8.368 8.368 8.575 -0.207 RESID 12 (E): HA 3.854 3.854 3.897 -0.043 RESID 12 (E): H 8.235 8.235 8.960 -0.725 RESID 13 (S): HA 4.274 4.274 4.148 0.126 RESID 13 (S): H 8.017 8.017 8.327 -0.310 RESID 14 (L): HA 4.161 4.161 2.239 1.922 RESID 14 (L): H 8.062 8.062 7.496 0.566 RESID 15 (K): HA 3.904 3.904 3.647 0.257 RESID 15 (K): H 7.917 7.917 8.086 -0.169 RESID 16 (S): HA 4.246 4.246 4.113 0.133 RESID 16 (S): H 7.684 7.684 7.623 0.061 N HA C CA CB H RESID 4 (L): ----- -0.729 ----- ----- ----- 0.612 RESID 5 (E): ----- 0.104 ----- ----- ----- -1.044 RESID 6 (K): ----- -0.098 ----- ----- ----- 0.019 RESID 7 (L): ----- -0.005 ----- ----- ----- -0.099 RESID 8 (M): ----- 0.228 ----- ----- ----- 0.868 RESID 9 (K): ----- 0.109 ----- ----- ----- 0.160 RESID 10 (A): ----- 0.061 ----- ----- ----- -0.508 RESID 11 (F): ----- 0.210 ----- ----- ----- -0.207 RESID 12 (E): ----- -0.043 ----- ----- ----- -0.725 RESID 13 (S): ----- 0.126 ----- ----- ----- -0.310 RESID 14 (L): ----- 1.922 ----- ----- ----- 0.566 RESID 15 (K): ----- 0.257 ----- ----- ----- -0.169 RESID 16 (S): ----- 0.133 ----- ----- ----- 0.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 14 Average Difference: -0.173 +/- 0.559 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: 0.518 ppm Count: 14 Average Difference: 0.021 +/- 0.538 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.386 0.086 RESID 3 (T): H 8.419 8.419 8.085 0.334 RESID 4 (L): HA 3.938 3.938 4.484 -0.546 RESID 4 (L): H 9.032 9.032 8.299 0.733 RESID 5 (E): HA 4.027 4.027 3.922 0.105 RESID 5 (E): H 7.703 7.703 8.111 -0.408 RESID 6 (K): HA 4.033 4.033 4.055 -0.022 RESID 6 (K): H 7.972 7.972 8.237 -0.265 RESID 7 (L): HA 4.037 4.037 4.137 -0.100 RESID 7 (L): H 8.146 8.146 7.838 0.308 RESID 8 (M): HA 4.312 4.312 4.351 -0.039 RESID 8 (M): H 8.406 8.406 8.481 -0.075 RESID 9 (K): HA 4.183 4.183 4.008 0.175 RESID 9 (K): H 8.071 8.071 7.695 0.376 RESID 10 (A): HA 4.164 4.164 4.066 0.098 RESID 10 (A): H 8.107 8.107 8.441 -0.334 RESID 11 (F): HA 4.281 4.281 4.071 0.210 RESID 11 (F): H 8.368 8.368 7.967 0.401 RESID 12 (E): HA 3.854 3.854 3.549 0.305 RESID 12 (E): H 8.235 8.235 8.977 -0.742 RESID 13 (S): HA 4.274 4.274 4.146 0.128 RESID 13 (S): H 8.017 8.017 8.550 -0.533 RESID 14 (L): HA 4.161 4.161 3.035 1.126 RESID 14 (L): H 8.062 8.062 7.670 0.392 RESID 15 (K): HA 3.904 3.904 3.472 0.432 RESID 15 (K): H 7.917 7.917 7.896 0.021 RESID 16 (S): HA 4.246 4.246 4.017 0.229 RESID 16 (S): H 7.684 7.684 7.831 -0.147 N HA C CA CB H RESID 4 (L): ----- -0.546 ----- ----- ----- 0.733 RESID 5 (E): ----- 0.105 ----- ----- ----- -0.408 RESID 6 (K): ----- -0.022 ----- ----- ----- -0.265 RESID 7 (L): ----- -0.100 ----- ----- ----- 0.308 RESID 8 (M): ----- -0.039 ----- ----- ----- -0.075 RESID 9 (K): ----- 0.175 ----- ----- ----- 0.376 RESID 10 (A): ----- 0.098 ----- ----- ----- -0.334 RESID 11 (F): ----- 0.210 ----- ----- ----- 0.401 RESID 12 (E): ----- 0.305 ----- ----- ----- -0.742 RESID 13 (S): ----- 0.128 ----- ----- ----- -0.533 RESID 14 (L): ----- 1.126 ----- ----- ----- 0.392 RESID 15 (K): ----- 0.432 ----- ----- ----- 0.021 RESID 16 (S): ----- 0.229 ----- ----- ----- -0.147 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 14 Average Difference: -0.156 +/- 0.360 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: 0.415 ppm Count: 14 Average Difference: -0.004 +/- 0.431 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.109 0.363 RESID 3 (T): H 8.419 8.419 8.498 -0.079 RESID 4 (L): HA 3.938 3.938 4.371 -0.433 RESID 4 (L): H 9.032 9.032 7.596 1.436 RESID 5 (E): HA 4.027 4.027 4.305 -0.278 RESID 5 (E): H 7.703 7.703 8.506 -0.803 RESID 6 (K): HA 4.033 4.033 4.002 0.031 RESID 6 (K): H 7.972 7.972 8.415 -0.443 RESID 7 (L): HA 4.037 4.037 4.095 -0.058 RESID 7 (L): H 8.146 8.146 8.220 -0.074 RESID 8 (M): HA 4.312 4.312 4.294 0.018 RESID 8 (M): H 8.406 8.406 8.921 -0.515 RESID 9 (K): HA 4.183 4.183 4.078 0.105 RESID 9 (K): H 8.071 8.071 7.944 0.127 RESID 10 (A): HA 4.164 4.164 4.076 0.088 RESID 10 (A): H 8.107 8.107 8.503 -0.396 RESID 11 (F): HA 4.281 4.281 4.056 0.225 RESID 11 (F): H 8.368 8.368 7.904 0.464 RESID 12 (E): HA 3.854 3.854 3.811 0.043 RESID 12 (E): H 8.235 8.235 9.413 -1.178 RESID 13 (S): HA 4.274 4.274 4.154 0.120 RESID 13 (S): H 8.017 8.017 8.630 -0.614 RESID 14 (L): HA 4.161 4.161 3.238 0.923 RESID 14 (L): H 8.062 8.062 7.669 0.393 RESID 15 (K): HA 3.904 3.904 3.521 0.383 RESID 15 (K): H 7.917 7.917 8.019 -0.102 RESID 16 (S): HA 4.246 4.246 4.047 0.199 RESID 16 (S): H 7.684 7.684 7.961 -0.277 N HA C CA CB H RESID 4 (L): ----- -0.433 ----- ----- ----- 1.436 RESID 5 (E): ----- -0.278 ----- ----- ----- -0.803 RESID 6 (K): ----- 0.031 ----- ----- ----- -0.443 RESID 7 (L): ----- -0.058 ----- ----- ----- -0.074 RESID 8 (M): ----- 0.018 ----- ----- ----- -0.515 RESID 9 (K): ----- 0.105 ----- ----- ----- 0.127 RESID 10 (A): ----- 0.088 ----- ----- ----- -0.396 RESID 11 (F): ----- 0.225 ----- ----- ----- 0.464 RESID 12 (E): ----- 0.043 ----- ----- ----- -1.178 RESID 13 (S): ----- 0.120 ----- ----- ----- -0.614 RESID 14 (L): ----- 0.923 ----- ----- ----- 0.393 RESID 15 (K): ----- 0.383 ----- ----- ----- -0.102 RESID 16 (S): ----- 0.199 ----- ----- ----- -0.277 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 14 Average Difference: -0.124 +/- 0.318 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: 0.631 ppm Count: 14 Average Difference: 0.147 +/- 0.637 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.299 0.173 RESID 3 (T): H 8.419 8.419 7.788 0.631 RESID 4 (L): HA 3.938 3.938 4.593 -0.655 RESID 4 (L): H 9.032 9.032 7.945 1.087 RESID 5 (E): HA 4.027 4.027 3.820 0.207 RESID 5 (E): H 7.703 7.703 8.797 -1.094 RESID 6 (K): HA 4.033 4.033 4.060 -0.027 RESID 6 (K): H 7.972 7.972 8.022 -0.050 RESID 7 (L): HA 4.037 4.037 4.070 -0.033 RESID 7 (L): H 8.146 8.146 8.514 -0.368 RESID 8 (M): HA 4.312 4.312 4.254 0.058 RESID 8 (M): H 8.406 8.406 8.506 -0.100 RESID 9 (K): HA 4.183 4.183 4.040 0.143 RESID 9 (K): H 8.071 8.071 7.768 0.303 RESID 10 (A): HA 4.164 4.164 4.098 0.066 RESID 10 (A): H 8.107 8.107 7.455 0.652 RESID 11 (F): HA 4.281 4.281 4.154 0.127 RESID 11 (F): H 8.368 8.368 8.508 -0.140 RESID 12 (E): HA 3.854 3.854 3.693 0.161 RESID 12 (E): H 8.235 8.235 9.073 -0.838 RESID 13 (S): HA 4.274 4.274 4.290 -0.016 RESID 13 (S): H 8.017 8.017 8.419 -0.402 RESID 14 (L): HA 4.161 4.161 3.357 0.804 RESID 14 (L): H 8.062 8.062 7.730 0.332 RESID 15 (K): HA 3.904 3.904 3.517 0.387 RESID 15 (K): H 7.917 7.917 7.949 -0.032 RESID 16 (S): HA 4.246 4.246 4.035 0.211 RESID 16 (S): H 7.684 7.684 7.343 0.341 N HA C CA CB H RESID 4 (L): ----- -0.655 ----- ----- ----- 1.087 RESID 5 (E): ----- 0.207 ----- ----- ----- -1.094 RESID 6 (K): ----- -0.027 ----- ----- ----- -0.050 RESID 7 (L): ----- -0.033 ----- ----- ----- -0.368 RESID 8 (M): ----- 0.058 ----- ----- ----- -0.100 RESID 9 (K): ----- 0.143 ----- ----- ----- 0.303 RESID 10 (A): ----- 0.066 ----- ----- ----- 0.652 RESID 11 (F): ----- 0.127 ----- ----- ----- -0.140 RESID 12 (E): ----- 0.161 ----- ----- ----- -0.838 RESID 13 (S): ----- -0.016 ----- ----- ----- -0.402 RESID 14 (L): ----- 0.804 ----- ----- ----- 0.332 RESID 15 (K): ----- 0.387 ----- ----- ----- -0.032 RESID 16 (S): ----- 0.211 ----- ----- ----- 0.341 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: 14 Average Difference: -0.115 +/- 0.308 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: 0.570 ppm Count: 14 Average Difference: -0.023 +/- 0.591 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.206 0.266 RESID 3 (T): H 8.419 8.419 7.892 0.527 RESID 4 (L): HA 3.938 3.938 4.793 -0.855 RESID 4 (L): H 9.032 9.032 8.025 1.007 RESID 5 (E): HA 4.027 4.027 3.876 0.151 RESID 5 (E): H 7.703 7.703 8.698 -0.995 RESID 6 (K): HA 4.033 4.033 4.061 -0.028 RESID 6 (K): H 7.972 7.972 8.048 -0.076 RESID 7 (L): HA 4.037 4.037 4.151 -0.114 RESID 7 (L): H 8.146 8.146 8.366 -0.220 RESID 8 (M): HA 4.312 4.312 4.289 0.023 RESID 8 (M): H 8.406 8.406 8.628 -0.222 RESID 9 (K): HA 4.183 4.183 4.047 0.136 RESID 9 (K): H 8.071 8.071 7.702 0.369 RESID 10 (A): HA 4.164 4.164 4.095 0.069 RESID 10 (A): H 8.107 8.107 8.133 -0.026 RESID 11 (F): HA 4.281 4.281 4.120 0.161 RESID 11 (F): H 8.368 8.368 8.345 0.023 RESID 12 (E): HA 3.854 3.854 3.735 0.119 RESID 12 (E): H 8.235 8.235 9.106 -0.871 RESID 13 (S): HA 4.274 4.274 4.095 0.179 RESID 13 (S): H 8.017 8.017 8.222 -0.205 RESID 14 (L): HA 4.161 4.161 1.813 2.348 RESID 14 (L): H 8.062 8.062 7.577 0.485 RESID 15 (K): HA 3.904 3.904 3.705 0.199 RESID 15 (K): H 7.917 7.917 7.409 0.508 RESID 16 (S): HA 4.246 4.246 4.098 0.148 RESID 16 (S): H 7.684 7.684 7.644 0.040 N HA C CA CB H RESID 4 (L): ----- -0.855 ----- ----- ----- 1.007 RESID 5 (E): ----- 0.151 ----- ----- ----- -0.995 RESID 6 (K): ----- -0.028 ----- ----- ----- -0.076 RESID 7 (L): ----- -0.114 ----- ----- ----- -0.220 RESID 8 (M): ----- 0.023 ----- ----- ----- -0.222 RESID 9 (K): ----- 0.136 ----- ----- ----- 0.369 RESID 10 (A): ----- 0.069 ----- ----- ----- -0.026 RESID 11 (F): ----- 0.161 ----- ----- ----- 0.023 RESID 12 (E): ----- 0.119 ----- ----- ----- -0.871 RESID 13 (S): ----- 0.179 ----- ----- ----- -0.205 RESID 14 (L): ----- 2.348 ----- ----- ----- 0.485 RESID 15 (K): ----- 0.199 ----- ----- ----- 0.508 RESID 16 (S): ----- 0.148 ----- ----- ----- 0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.682 ppm Count: 14 Average Difference: -0.200 +/- 0.676 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: 0.522 ppm Count: 14 Average Difference: -0.025 +/- 0.542 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.375 0.097 RESID 3 (T): H 8.419 8.419 7.829 0.590 RESID 4 (L): HA 3.938 3.938 4.550 -0.612 RESID 4 (L): H 9.032 9.032 7.754 1.278 RESID 5 (E): HA 4.027 4.027 4.387 -0.360 RESID 5 (E): H 7.703 7.703 7.949 -0.246 RESID 6 (K): HA 4.033 4.033 4.107 -0.074 RESID 6 (K): H 7.972 7.972 8.509 -0.537 RESID 7 (L): HA 4.037 4.037 4.061 -0.024 RESID 7 (L): H 8.146 8.146 7.890 0.256 RESID 8 (M): HA 4.312 4.312 4.190 0.122 RESID 8 (M): H 8.406 8.406 8.647 -0.241 RESID 9 (K): HA 4.183 4.183 3.987 0.196 RESID 9 (K): H 8.071 8.071 7.870 0.201 RESID 10 (A): HA 4.164 4.164 4.080 0.084 RESID 10 (A): H 8.107 8.107 7.701 0.406 RESID 11 (F): HA 4.281 4.281 4.070 0.211 RESID 11 (F): H 8.368 8.368 8.857 -0.489 RESID 12 (E): HA 3.854 3.854 3.781 0.073 RESID 12 (E): H 8.235 8.235 9.372 -1.137 RESID 13 (S): HA 4.274 4.274 4.136 0.138 RESID 13 (S): H 8.017 8.017 8.382 -0.365 RESID 14 (L): HA 4.161 4.161 3.209 0.952 RESID 14 (L): H 8.062 8.062 7.655 0.407 RESID 15 (K): HA 3.904 3.904 3.581 0.323 RESID 15 (K): H 7.917 7.917 7.960 -0.043 RESID 16 (S): HA 4.246 4.246 4.054 0.192 RESID 16 (S): H 7.684 7.684 7.968 -0.284 N HA C CA CB H RESID 4 (L): ----- -0.612 ----- ----- ----- 1.278 RESID 5 (E): ----- -0.360 ----- ----- ----- -0.246 RESID 6 (K): ----- -0.074 ----- ----- ----- -0.537 RESID 7 (L): ----- -0.024 ----- ----- ----- 0.256 RESID 8 (M): ----- 0.122 ----- ----- ----- -0.241 RESID 9 (K): ----- 0.196 ----- ----- ----- 0.201 RESID 10 (A): ----- 0.084 ----- ----- ----- 0.406 RESID 11 (F): ----- 0.211 ----- ----- ----- -0.489 RESID 12 (E): ----- 0.073 ----- ----- ----- -1.137 RESID 13 (S): ----- 0.138 ----- ----- ----- -0.365 RESID 14 (L): ----- 0.952 ----- ----- ----- 0.407 RESID 15 (K): ----- 0.323 ----- ----- ----- -0.043 RESID 16 (S): ----- 0.192 ----- ----- ----- -0.284 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 14 Average Difference: -0.094 +/- 0.348 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: 0.571 ppm Count: 14 Average Difference: 0.015 +/- 0.593 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.372 0.100 RESID 3 (T): H 8.419 8.419 8.130 0.289 RESID 4 (L): HA 3.938 3.938 3.928 0.010 RESID 4 (L): H 9.032 9.032 8.448 0.584 RESID 5 (E): HA 4.027 4.027 3.996 0.031 RESID 5 (E): H 7.703 7.703 8.553 -0.850 RESID 6 (K): HA 4.033 4.033 4.252 -0.219 RESID 6 (K): H 7.972 7.972 7.792 0.180 RESID 7 (L): HA 4.037 4.037 4.158 -0.121 RESID 7 (L): H 8.146 8.146 8.727 -0.581 RESID 8 (M): HA 4.312 4.312 4.340 -0.028 RESID 8 (M): H 8.406 8.406 7.774 0.632 RESID 9 (K): HA 4.183 4.183 3.989 0.194 RESID 9 (K): H 8.071 8.071 7.809 0.262 RESID 10 (A): HA 4.164 4.164 4.133 0.031 RESID 10 (A): H 8.107 8.107 8.505 -0.398 RESID 11 (F): HA 4.281 4.281 4.168 0.113 RESID 11 (F): H 8.368 8.368 7.805 0.563 RESID 12 (E): HA 3.854 3.854 3.734 0.120 RESID 12 (E): H 8.235 8.235 9.423 -1.188 RESID 13 (S): HA 4.274 4.274 3.938 0.336 RESID 13 (S): H 8.017 8.017 8.099 -0.082 RESID 14 (L): HA 4.161 4.161 2.876 1.285 RESID 14 (L): H 8.062 8.062 7.466 0.596 RESID 15 (K): HA 3.904 3.904 3.742 0.162 RESID 15 (K): H 7.917 7.917 7.638 0.279 RESID 16 (S): HA 4.246 4.246 4.177 0.069 RESID 16 (S): H 7.684 7.684 7.535 0.149 N HA C CA CB H RESID 4 (L): ----- 0.010 ----- ----- ----- 0.584 RESID 5 (E): ----- 0.031 ----- ----- ----- -0.850 RESID 6 (K): ----- -0.219 ----- ----- ----- 0.180 RESID 7 (L): ----- -0.121 ----- ----- ----- -0.581 RESID 8 (M): ----- -0.028 ----- ----- ----- 0.632 RESID 9 (K): ----- 0.194 ----- ----- ----- 0.262 RESID 10 (A): ----- 0.031 ----- ----- ----- -0.398 RESID 11 (F): ----- 0.113 ----- ----- ----- 0.563 RESID 12 (E): ----- 0.120 ----- ----- ----- -1.188 RESID 13 (S): ----- 0.336 ----- ----- ----- -0.082 RESID 14 (L): ----- 1.285 ----- ----- ----- 0.596 RESID 15 (K): ----- 0.162 ----- ----- ----- 0.279 RESID 16 (S): ----- 0.069 ----- ----- ----- 0.149 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 14 Average Difference: -0.149 +/- 0.354 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: 0.556 ppm Count: 14 Average Difference: -0.031 +/- 0.576 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.150 0.322 RESID 3 (T): H 8.419 8.419 7.847 0.572 RESID 4 (L): HA 3.938 3.938 4.404 -0.466 RESID 4 (L): H 9.032 9.032 7.690 1.342 RESID 5 (E): HA 4.027 4.027 4.354 -0.327 RESID 5 (E): H 7.703 7.703 8.076 -0.373 RESID 6 (K): HA 4.033 4.033 4.116 -0.083 RESID 6 (K): H 7.972 7.972 8.496 -0.524 RESID 7 (L): HA 4.037 4.037 4.188 -0.151 RESID 7 (L): H 8.146 8.146 8.159 -0.013 RESID 8 (M): HA 4.312 4.312 4.244 0.068 RESID 8 (M): H 8.406 8.406 8.644 -0.238 RESID 9 (K): HA 4.183 4.183 4.022 0.161 RESID 9 (K): H 8.071 8.071 7.990 0.081 RESID 10 (A): HA 4.164 4.164 4.135 0.029 RESID 10 (A): H 8.107 8.107 8.110 -0.003 RESID 11 (F): HA 4.281 4.281 4.151 0.130 RESID 11 (F): H 8.368 8.368 8.148 0.220 RESID 12 (E): HA 3.854 3.854 3.765 0.089 RESID 12 (E): H 8.235 8.235 9.234 -0.999 RESID 13 (S): HA 4.274 4.274 3.996 0.278 RESID 13 (S): H 8.017 8.017 7.877 0.140 RESID 14 (L): HA 4.161 4.161 2.573 1.588 RESID 14 (L): H 8.062 8.062 7.515 0.547 RESID 15 (K): HA 3.904 3.904 3.776 0.128 RESID 15 (K): H 7.917 7.917 7.452 0.465 RESID 16 (S): HA 4.246 4.246 4.138 0.108 RESID 16 (S): H 7.684 7.684 7.723 -0.039 N HA C CA CB H RESID 4 (L): ----- -0.466 ----- ----- ----- 1.342 RESID 5 (E): ----- -0.327 ----- ----- ----- -0.373 RESID 6 (K): ----- -0.083 ----- ----- ----- -0.524 RESID 7 (L): ----- -0.151 ----- ----- ----- -0.013 RESID 8 (M): ----- 0.068 ----- ----- ----- -0.238 RESID 9 (K): ----- 0.161 ----- ----- ----- 0.081 RESID 10 (A): ----- 0.029 ----- ----- ----- -0.003 RESID 11 (F): ----- 0.130 ----- ----- ----- 0.220 RESID 12 (E): ----- 0.089 ----- ----- ----- -0.999 RESID 13 (S): ----- 0.278 ----- ----- ----- 0.140 RESID 14 (L): ----- 1.588 ----- ----- ----- 0.547 RESID 15 (K): ----- 0.128 ----- ----- ----- 0.465 RESID 16 (S): ----- 0.108 ----- ----- ----- -0.039 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 14 Average Difference: -0.134 +/- 0.471 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: 0.547 ppm Count: 14 Average Difference: -0.084 +/- 0.561 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.269 0.203 RESID 3 (T): H 8.419 8.419 7.797 0.622 RESID 4 (L): HA 3.938 3.938 4.052 -0.114 RESID 4 (L): H 9.032 9.032 8.405 0.627 RESID 5 (E): HA 4.027 4.027 3.968 0.059 RESID 5 (E): H 7.703 7.703 8.904 -1.201 RESID 6 (K): HA 4.033 4.033 4.164 -0.131 RESID 6 (K): H 7.972 7.972 8.254 -0.282 RESID 7 (L): HA 4.037 4.037 4.087 -0.050 RESID 7 (L): H 8.146 8.146 8.099 0.047 RESID 8 (M): HA 4.312 4.312 4.194 0.118 RESID 8 (M): H 8.406 8.406 8.152 0.254 RESID 9 (K): HA 4.183 4.183 4.144 0.039 RESID 9 (K): H 8.071 8.071 7.906 0.165 RESID 10 (A): HA 4.164 4.164 4.105 0.059 RESID 10 (A): H 8.107 8.107 7.922 0.185 RESID 11 (F): HA 4.281 4.281 4.091 0.190 RESID 11 (F): H 8.368 8.368 8.747 -0.379 RESID 12 (E): HA 3.854 3.854 3.779 0.075 RESID 12 (E): H 8.235 8.235 8.679 -0.444 RESID 13 (S): HA 4.274 4.274 4.160 0.114 RESID 13 (S): H 8.017 8.017 8.490 -0.473 RESID 14 (L): HA 4.161 4.161 2.040 2.121 RESID 14 (L): H 8.062 8.062 7.446 0.616 RESID 15 (K): HA 3.904 3.904 3.698 0.206 RESID 15 (K): H 7.917 7.917 7.583 0.334 RESID 16 (S): HA 4.246 4.246 4.157 0.089 RESID 16 (S): H 7.684 7.684 7.164 0.520 N HA C CA CB H RESID 4 (L): ----- -0.114 ----- ----- ----- 0.627 RESID 5 (E): ----- 0.059 ----- ----- ----- -1.201 RESID 6 (K): ----- -0.131 ----- ----- ----- -0.282 RESID 7 (L): ----- -0.050 ----- ----- ----- 0.047 RESID 8 (M): ----- 0.118 ----- ----- ----- 0.254 RESID 9 (K): ----- 0.039 ----- ----- ----- 0.165 RESID 10 (A): ----- 0.059 ----- ----- ----- 0.185 RESID 11 (F): ----- 0.190 ----- ----- ----- -0.379 RESID 12 (E): ----- 0.075 ----- ----- ----- -0.444 RESID 13 (S): ----- 0.114 ----- ----- ----- -0.473 RESID 14 (L): ----- 2.121 ----- ----- ----- 0.616 RESID 15 (K): ----- 0.206 ----- ----- ----- 0.334 RESID 16 (S): ----- 0.089 ----- ----- ----- 0.520 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.579 ppm Count: 14 Average Difference: -0.213 +/- 0.559 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: 0.518 ppm Count: 14 Average Difference: -0.042 +/- 0.536 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.385 0.087 RESID 3 (T): H 8.419 8.419 8.676 -0.257 RESID 4 (L): HA 3.938 3.938 4.043 -0.105 RESID 4 (L): H 9.032 9.032 8.422 0.610 RESID 5 (E): HA 4.027 4.027 3.913 0.114 RESID 5 (E): H 7.703 7.703 8.573 -0.870 RESID 6 (K): HA 4.033 4.033 4.080 -0.047 RESID 6 (K): H 7.972 7.972 7.668 0.304 RESID 7 (L): HA 4.037 4.037 4.132 -0.095 RESID 7 (L): H 8.146 8.146 7.860 0.286 RESID 8 (M): HA 4.312 4.312 4.238 0.074 RESID 8 (M): H 8.406 8.406 7.856 0.550 RESID 9 (K): HA 4.183 4.183 4.363 -0.180 RESID 9 (K): H 8.071 8.071 7.786 0.285 RESID 10 (A): HA 4.164 4.164 4.092 0.072 RESID 10 (A): H 8.107 8.107 8.266 -0.159 RESID 11 (F): HA 4.281 4.281 4.048 0.233 RESID 11 (F): H 8.368 8.368 8.254 0.114 RESID 12 (E): HA 3.854 3.854 3.652 0.202 RESID 12 (E): H 8.235 8.235 9.152 -0.917 RESID 13 (S): HA 4.274 4.274 4.156 0.118 RESID 13 (S): H 8.017 8.017 8.519 -0.502 RESID 14 (L): HA 4.161 4.161 2.989 1.172 RESID 14 (L): H 8.062 8.062 7.620 0.442 RESID 15 (K): HA 3.904 3.904 3.491 0.413 RESID 15 (K): H 7.917 7.917 7.901 0.016 RESID 16 (S): HA 4.246 4.246 4.075 0.171 RESID 16 (S): H 7.684 7.684 7.778 -0.094 N HA C CA CB H RESID 4 (L): ----- -0.105 ----- ----- ----- 0.610 RESID 5 (E): ----- 0.114 ----- ----- ----- -0.870 RESID 6 (K): ----- -0.047 ----- ----- ----- 0.304 RESID 7 (L): ----- -0.095 ----- ----- ----- 0.286 RESID 8 (M): ----- 0.074 ----- ----- ----- 0.550 RESID 9 (K): ----- -0.180 ----- ----- ----- 0.285 RESID 10 (A): ----- 0.072 ----- ----- ----- -0.159 RESID 11 (F): ----- 0.233 ----- ----- ----- 0.114 RESID 12 (E): ----- 0.202 ----- ----- ----- -0.917 RESID 13 (S): ----- 0.118 ----- ----- ----- -0.502 RESID 14 (L): ----- 1.172 ----- ----- ----- 0.442 RESID 15 (K): ----- 0.413 ----- ----- ----- 0.016 RESID 16 (S): ----- 0.171 ----- ----- ----- -0.094 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 14 Average Difference: -0.159 +/- 0.330 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: 0.469 ppm Count: 14 Average Difference: 0.014 +/- 0.487 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.393 0.079 RESID 3 (T): H 8.419 8.419 8.784 -0.365 RESID 4 (L): HA 3.938 3.938 4.670 -0.732 RESID 4 (L): H 9.032 9.032 8.162 0.870 RESID 5 (E): HA 4.027 4.027 4.011 0.016 RESID 5 (E): H 7.703 7.703 8.750 -1.047 RESID 6 (K): HA 4.033 4.033 4.089 -0.056 RESID 6 (K): H 7.972 7.972 8.293 -0.321 RESID 7 (L): HA 4.037 4.037 4.167 -0.130 RESID 7 (L): H 8.146 8.146 7.720 0.426 RESID 8 (M): HA 4.312 4.312 4.275 0.037 RESID 8 (M): H 8.406 8.406 8.186 0.220 RESID 9 (K): HA 4.183 4.183 4.018 0.165 RESID 9 (K): H 8.071 8.071 7.764 0.307 RESID 10 (A): HA 4.164 4.164 4.077 0.087 RESID 10 (A): H 8.107 8.107 8.211 -0.104 RESID 11 (F): HA 4.281 4.281 4.209 0.072 RESID 11 (F): H 8.368 8.368 8.030 0.338 RESID 12 (E): HA 3.854 3.854 3.676 0.178 RESID 12 (E): H 8.235 8.235 9.158 -0.923 RESID 13 (S): HA 4.274 4.274 4.101 0.173 RESID 13 (S): H 8.017 8.017 8.421 -0.404 RESID 14 (L): HA 4.161 4.161 1.748 2.413 RESID 14 (L): H 8.062 8.062 7.769 0.293 RESID 15 (K): HA 3.904 3.904 3.605 0.299 RESID 15 (K): H 7.917 7.917 7.355 0.562 RESID 16 (S): HA 4.246 4.246 4.075 0.171 RESID 16 (S): H 7.684 7.684 7.754 -0.070 N HA C CA CB H RESID 4 (L): ----- -0.732 ----- ----- ----- 0.870 RESID 5 (E): ----- 0.016 ----- ----- ----- -1.047 RESID 6 (K): ----- -0.056 ----- ----- ----- -0.321 RESID 7 (L): ----- -0.130 ----- ----- ----- 0.426 RESID 8 (M): ----- 0.037 ----- ----- ----- 0.220 RESID 9 (K): ----- 0.165 ----- ----- ----- 0.307 RESID 10 (A): ----- 0.087 ----- ----- ----- -0.104 RESID 11 (F): ----- 0.072 ----- ----- ----- 0.338 RESID 12 (E): ----- 0.178 ----- ----- ----- -0.923 RESID 13 (S): ----- 0.173 ----- ----- ----- -0.404 RESID 14 (L): ----- 2.413 ----- ----- ----- 0.293 RESID 15 (K): ----- 0.299 ----- ----- ----- 0.562 RESID 16 (S): ----- 0.171 ----- ----- ----- -0.070 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.687 ppm Count: 14 Average Difference: -0.198 +/- 0.683 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: 0.532 ppm Count: 14 Average Difference: 0.015 +/- 0.552 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.358 0.114 RESID 3 (T): H 8.419 8.419 8.738 -0.319 RESID 4 (L): HA 3.938 3.938 4.694 -0.756 RESID 4 (L): H 9.032 9.032 7.991 1.041 RESID 5 (E): HA 4.027 4.027 4.001 0.026 RESID 5 (E): H 7.703 7.703 8.607 -0.904 RESID 6 (K): HA 4.033 4.033 4.081 -0.048 RESID 6 (K): H 7.972 7.972 8.142 -0.170 RESID 7 (L): HA 4.037 4.037 4.191 -0.154 RESID 7 (L): H 8.146 8.146 7.773 0.373 RESID 8 (M): HA 4.312 4.312 4.184 0.128 RESID 8 (M): H 8.406 8.406 7.734 0.672 RESID 9 (K): HA 4.183 4.183 3.941 0.242 RESID 9 (K): H 8.071 8.071 7.657 0.414 RESID 10 (A): HA 4.164 4.164 4.063 0.101 RESID 10 (A): H 8.107 8.107 8.240 -0.133 RESID 11 (F): HA 4.281 4.281 4.075 0.206 RESID 11 (F): H 8.368 8.368 8.128 0.240 RESID 12 (E): HA 3.854 3.854 3.772 0.082 RESID 12 (E): H 8.235 8.235 9.208 -0.973 RESID 13 (S): HA 4.274 4.274 4.174 0.100 RESID 13 (S): H 8.017 8.017 8.643 -0.626 RESID 14 (L): HA 4.161 4.161 2.878 1.283 RESID 14 (L): H 8.062 8.062 7.705 0.357 RESID 15 (K): HA 3.904 3.904 3.465 0.439 RESID 15 (K): H 7.917 7.917 7.934 -0.017 RESID 16 (S): HA 4.246 4.246 4.060 0.186 RESID 16 (S): H 7.684 7.684 7.813 -0.129 N HA C CA CB H RESID 4 (L): ----- -0.756 ----- ----- ----- 1.041 RESID 5 (E): ----- 0.026 ----- ----- ----- -0.904 RESID 6 (K): ----- -0.048 ----- ----- ----- -0.170 RESID 7 (L): ----- -0.154 ----- ----- ----- 0.373 RESID 8 (M): ----- 0.128 ----- ----- ----- 0.672 RESID 9 (K): ----- 0.242 ----- ----- ----- 0.414 RESID 10 (A): ----- 0.101 ----- ----- ----- -0.133 RESID 11 (F): ----- 0.206 ----- ----- ----- 0.240 RESID 12 (E): ----- 0.082 ----- ----- ----- -0.973 RESID 13 (S): ----- 0.100 ----- ----- ----- -0.626 RESID 14 (L): ----- 1.283 ----- ----- ----- 0.357 RESID 15 (K): ----- 0.439 ----- ----- ----- -0.017 RESID 16 (S): ----- 0.186 ----- ----- ----- -0.129 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 14 Average Difference: -0.139 +/- 0.426 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: 0.558 ppm Count: 14 Average Difference: 0.012 +/- 0.578 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.207 0.265 RESID 3 (T): H 8.419 8.419 8.317 0.102 RESID 4 (L): HA 3.938 3.938 4.769 -0.831 RESID 4 (L): H 9.032 9.032 7.881 1.151 RESID 5 (E): HA 4.027 4.027 3.866 0.161 RESID 5 (E): H 7.703 7.703 8.846 -1.143 RESID 6 (K): HA 4.033 4.033 4.084 -0.051 RESID 6 (K): H 7.972 7.972 8.061 -0.089 RESID 7 (L): HA 4.037 4.037 4.225 -0.188 RESID 7 (L): H 8.146 8.146 8.322 -0.176 RESID 8 (M): HA 4.312 4.312 4.347 -0.035 RESID 8 (M): H 8.406 8.406 8.537 -0.131 RESID 9 (K): HA 4.183 4.183 4.052 0.131 RESID 9 (K): H 8.071 8.071 7.773 0.298 RESID 10 (A): HA 4.164 4.164 4.129 0.035 RESID 10 (A): H 8.107 8.107 7.825 0.282 RESID 11 (F): HA 4.281 4.281 4.286 -0.005 RESID 11 (F): H 8.368 8.368 8.150 0.218 RESID 12 (E): HA 3.854 3.854 3.801 0.053 RESID 12 (E): H 8.235 8.235 9.113 -0.878 RESID 13 (S): HA 4.274 4.274 4.154 0.120 RESID 13 (S): H 8.017 8.017 7.942 0.075 RESID 14 (L): HA 4.161 4.161 2.122 2.039 RESID 14 (L): H 8.062 8.062 8.105 -0.043 RESID 15 (K): HA 3.904 3.904 3.631 0.273 RESID 15 (K): H 7.917 7.917 7.090 0.827 RESID 16 (S): HA 4.246 4.246 4.115 0.131 RESID 16 (S): H 7.684 7.684 7.286 0.398 N HA C CA CB H RESID 4 (L): ----- -0.831 ----- ----- ----- 1.151 RESID 5 (E): ----- 0.161 ----- ----- ----- -1.143 RESID 6 (K): ----- -0.051 ----- ----- ----- -0.089 RESID 7 (L): ----- -0.188 ----- ----- ----- -0.176 RESID 8 (M): ----- -0.035 ----- ----- ----- -0.131 RESID 9 (K): ----- 0.131 ----- ----- ----- 0.298 RESID 10 (A): ----- 0.035 ----- ----- ----- 0.282 RESID 11 (F): ----- -0.005 ----- ----- ----- 0.218 RESID 12 (E): ----- 0.053 ----- ----- ----- -0.878 RESID 13 (S): ----- 0.120 ----- ----- ----- 0.075 RESID 14 (L): ----- 2.039 ----- ----- ----- -0.043 RESID 15 (K): ----- 0.273 ----- ----- ----- 0.827 RESID 16 (S): ----- 0.131 ----- ----- ----- 0.398 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.604 ppm Count: 14 Average Difference: -0.150 +/- 0.607 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: 0.569 ppm Count: 14 Average Difference: -0.063 +/- 0.587 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.330 0.142 RESID 3 (T): H 8.419 8.419 8.356 0.063 RESID 4 (L): HA 3.938 3.938 4.690 -0.752 RESID 4 (L): H 9.032 9.032 8.107 0.925 RESID 5 (E): HA 4.027 4.027 3.982 0.045 RESID 5 (E): H 7.703 7.703 8.384 -0.681 RESID 6 (K): HA 4.033 4.033 4.474 -0.441 RESID 6 (K): H 7.972 7.972 8.407 -0.435 RESID 7 (L): HA 4.037 4.037 4.163 -0.126 RESID 7 (L): H 8.146 8.146 8.079 0.068 RESID 8 (M): HA 4.312 4.312 4.276 0.036 RESID 8 (M): H 8.406 8.406 8.001 0.405 RESID 9 (K): HA 4.183 4.183 4.096 0.087 RESID 9 (K): H 8.071 8.071 7.790 0.281 RESID 10 (A): HA 4.164 4.164 4.086 0.078 RESID 10 (A): H 8.107 8.107 7.999 0.108 RESID 11 (F): HA 4.281 4.281 4.044 0.237 RESID 11 (F): H 8.368 8.368 8.248 0.120 RESID 12 (E): HA 3.854 3.854 3.758 0.096 RESID 12 (E): H 8.235 8.235 9.095 -0.860 RESID 13 (S): HA 4.274 4.274 4.160 0.114 RESID 13 (S): H 8.017 8.017 8.457 -0.440 RESID 14 (L): HA 4.161 4.161 2.911 1.250 RESID 14 (L): H 8.062 8.062 7.639 0.423 RESID 15 (K): HA 3.904 3.904 3.481 0.423 RESID 15 (K): H 7.917 7.917 7.883 0.034 RESID 16 (S): HA 4.246 4.246 4.068 0.178 RESID 16 (S): H 7.684 7.684 7.718 -0.034 N HA C CA CB H RESID 4 (L): ----- -0.752 ----- ----- ----- 0.925 RESID 5 (E): ----- 0.045 ----- ----- ----- -0.681 RESID 6 (K): ----- -0.441 ----- ----- ----- -0.435 RESID 7 (L): ----- -0.126 ----- ----- ----- 0.068 RESID 8 (M): ----- 0.036 ----- ----- ----- 0.405 RESID 9 (K): ----- 0.087 ----- ----- ----- 0.281 RESID 10 (A): ----- 0.078 ----- ----- ----- 0.108 RESID 11 (F): ----- 0.237 ----- ----- ----- 0.120 RESID 12 (E): ----- 0.096 ----- ----- ----- -0.860 RESID 13 (S): ----- 0.114 ----- ----- ----- -0.440 RESID 14 (L): ----- 1.250 ----- ----- ----- 0.423 RESID 15 (K): ----- 0.423 ----- ----- ----- 0.034 RESID 16 (S): ----- 0.178 ----- ----- ----- -0.034 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 14 Average Difference: -0.098 +/- 0.441 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: 0.455 ppm Count: 14 Average Difference: 0.002 +/- 0.472 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.512 -0.040 RESID 3 (T): H 8.419 8.419 8.965 -0.546 RESID 4 (L): HA 3.938 3.938 4.269 -0.331 RESID 4 (L): H 9.032 9.032 8.083 0.949 RESID 5 (E): HA 4.027 4.027 3.978 0.049 RESID 5 (E): H 7.703 7.703 8.688 -0.985 RESID 6 (K): HA 4.033 4.033 4.307 -0.274 RESID 6 (K): H 7.972 7.972 7.592 0.380 RESID 7 (L): HA 4.037 4.037 4.198 -0.161 RESID 7 (L): H 8.146 8.146 7.378 0.768 RESID 8 (M): HA 4.312 4.312 4.221 0.091 RESID 8 (M): H 8.406 8.406 7.656 0.750 RESID 9 (K): HA 4.183 4.183 3.964 0.219 RESID 9 (K): H 8.071 8.071 7.878 0.193 RESID 10 (A): HA 4.164 4.164 4.069 0.095 RESID 10 (A): H 8.107 8.107 7.966 0.141 RESID 11 (F): HA 4.281 4.281 4.032 0.249 RESID 11 (F): H 8.368 8.368 8.423 -0.055 RESID 12 (E): HA 3.854 3.854 3.752 0.102 RESID 12 (E): H 8.235 8.235 9.063 -0.828 RESID 13 (S): HA 4.274 4.274 4.173 0.101 RESID 13 (S): H 8.017 8.017 8.512 -0.495 RESID 14 (L): HA 4.161 4.161 3.237 0.924 RESID 14 (L): H 8.062 8.062 7.647 0.415 RESID 15 (K): HA 3.904 3.904 3.541 0.363 RESID 15 (K): H 7.917 7.917 7.906 0.011 RESID 16 (S): HA 4.246 4.246 4.047 0.199 RESID 16 (S): H 7.684 7.684 7.878 -0.194 N HA C CA CB H RESID 4 (L): ----- -0.331 ----- ----- ----- 0.949 RESID 5 (E): ----- 0.049 ----- ----- ----- -0.985 RESID 6 (K): ----- -0.274 ----- ----- ----- 0.380 RESID 7 (L): ----- -0.161 ----- ----- ----- 0.768 RESID 8 (M): ----- 0.091 ----- ----- ----- 0.750 RESID 9 (K): ----- 0.219 ----- ----- ----- 0.193 RESID 10 (A): ----- 0.095 ----- ----- ----- 0.141 RESID 11 (F): ----- 0.249 ----- ----- ----- -0.055 RESID 12 (E): ----- 0.102 ----- ----- ----- -0.828 RESID 13 (S): ----- 0.101 ----- ----- ----- -0.495 RESID 14 (L): ----- 0.924 ----- ----- ----- 0.415 RESID 15 (K): ----- 0.363 ----- ----- ----- 0.011 RESID 16 (S): ----- 0.199 ----- ----- ----- -0.194 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 14 Average Difference: -0.113 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.577 ppm Count: 14 Average Difference: -0.036 +/- 0.598 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.110 0.362 RESID 3 (T): H 8.419 8.419 8.383 0.036 RESID 4 (L): HA 3.938 3.938 4.297 -0.359 RESID 4 (L): H 9.032 9.032 7.866 1.166 RESID 5 (E): HA 4.027 4.027 3.720 0.307 RESID 5 (E): H 7.703 7.703 8.276 -0.573 RESID 6 (K): HA 4.033 4.033 4.003 0.030 RESID 6 (K): H 7.972 7.972 8.398 -0.426 RESID 7 (L): HA 4.037 4.037 4.113 -0.076 RESID 7 (L): H 8.146 8.146 7.943 0.203 RESID 8 (M): HA 4.312 4.312 4.290 0.022 RESID 8 (M): H 8.406 8.406 9.004 -0.598 RESID 9 (K): HA 4.183 4.183 4.024 0.159 RESID 9 (K): H 8.071 8.071 7.893 0.178 RESID 10 (A): HA 4.164 4.164 4.122 0.042 RESID 10 (A): H 8.107 8.107 7.725 0.382 RESID 11 (F): HA 4.281 4.281 4.162 0.119 RESID 11 (F): H 8.368 8.368 8.434 -0.066 RESID 12 (E): HA 3.854 3.854 3.822 0.032 RESID 12 (E): H 8.235 8.235 9.230 -0.995 RESID 13 (S): HA 4.274 4.274 3.940 0.334 RESID 13 (S): H 8.017 8.017 7.908 0.109 RESID 14 (L): HA 4.161 4.161 2.899 1.262 RESID 14 (L): H 8.062 8.062 7.703 0.359 RESID 15 (K): HA 3.904 3.904 3.780 0.124 RESID 15 (K): H 7.917 7.917 7.439 0.478 RESID 16 (S): HA 4.246 4.246 4.159 0.087 RESID 16 (S): H 7.684 7.684 7.707 -0.023 N HA C CA CB H RESID 4 (L): ----- -0.359 ----- ----- ----- 1.166 RESID 5 (E): ----- 0.307 ----- ----- ----- -0.573 RESID 6 (K): ----- 0.030 ----- ----- ----- -0.426 RESID 7 (L): ----- -0.076 ----- ----- ----- 0.203 RESID 8 (M): ----- 0.022 ----- ----- ----- -0.598 RESID 9 (K): ----- 0.159 ----- ----- ----- 0.178 RESID 10 (A): ----- 0.042 ----- ----- ----- 0.382 RESID 11 (F): ----- 0.119 ----- ----- ----- -0.066 RESID 12 (E): ----- 0.032 ----- ----- ----- -0.995 RESID 13 (S): ----- 0.334 ----- ----- ----- 0.109 RESID 14 (L): ----- 1.262 ----- ----- ----- 0.359 RESID 15 (K): ----- 0.124 ----- ----- ----- 0.478 RESID 16 (S): ----- 0.087 ----- ----- ----- -0.023 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 14 Average Difference: -0.175 +/- 0.362 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: 0.522 ppm Count: 14 Average Difference: -0.016 +/- 0.541 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.410 0.062 RESID 3 (T): H 8.419 8.419 8.172 0.247 RESID 4 (L): HA 3.938 3.938 4.519 -0.581 RESID 4 (L): H 9.032 9.032 8.164 0.868 RESID 5 (E): HA 4.027 4.027 3.982 0.045 RESID 5 (E): H 7.703 7.703 8.204 -0.501 RESID 6 (K): HA 4.033 4.033 4.053 -0.020 RESID 6 (K): H 7.972 7.972 8.188 -0.216 RESID 7 (L): HA 4.037 4.037 4.063 -0.026 RESID 7 (L): H 8.146 8.146 7.709 0.437 RESID 8 (M): HA 4.312 4.312 4.206 0.106 RESID 8 (M): H 8.406 8.406 8.420 -0.014 RESID 9 (K): HA 4.183 4.183 4.356 -0.173 RESID 9 (K): H 8.071 8.071 7.802 0.269 RESID 10 (A): HA 4.164 4.164 4.078 0.086 RESID 10 (A): H 8.107 8.107 8.131 -0.024 RESID 11 (F): HA 4.281 4.281 4.006 0.275 RESID 11 (F): H 8.368 8.368 8.559 -0.191 RESID 12 (E): HA 3.854 3.854 3.519 0.335 RESID 12 (E): H 8.235 8.235 9.148 -0.913 RESID 13 (S): HA 4.274 4.274 4.158 0.116 RESID 13 (S): H 8.017 8.017 8.588 -0.571 RESID 14 (L): HA 4.161 4.161 3.046 1.115 RESID 14 (L): H 8.062 8.062 7.611 0.451 RESID 15 (K): HA 3.904 3.904 3.497 0.407 RESID 15 (K): H 7.917 7.917 8.013 -0.096 RESID 16 (S): HA 4.246 4.246 4.040 0.206 RESID 16 (S): H 7.684 7.684 7.691 -0.007 N HA C CA CB H RESID 4 (L): ----- -0.581 ----- ----- ----- 0.868 RESID 5 (E): ----- 0.045 ----- ----- ----- -0.501 RESID 6 (K): ----- -0.020 ----- ----- ----- -0.216 RESID 7 (L): ----- -0.026 ----- ----- ----- 0.437 RESID 8 (M): ----- 0.106 ----- ----- ----- -0.014 RESID 9 (K): ----- -0.173 ----- ----- ----- 0.269 RESID 10 (A): ----- 0.086 ----- ----- ----- -0.024 RESID 11 (F): ----- 0.275 ----- ----- ----- -0.191 RESID 12 (E): ----- 0.335 ----- ----- ----- -0.913 RESID 13 (S): ----- 0.116 ----- ----- ----- -0.571 RESID 14 (L): ----- 1.115 ----- ----- ----- 0.451 RESID 15 (K): ----- 0.407 ----- ----- ----- -0.096 RESID 16 (S): ----- 0.206 ----- ----- ----- -0.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 14 Average Difference: -0.140 +/- 0.369 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: 0.446 ppm Count: 14 Average Difference: 0.019 +/- 0.462 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.217 0.255 RESID 3 (T): H 8.419 8.419 8.361 0.058 RESID 4 (L): HA 3.938 3.938 4.781 -0.843 RESID 4 (L): H 9.032 9.032 7.803 1.229 RESID 5 (E): HA 4.027 4.027 3.951 0.076 RESID 5 (E): H 7.703 7.703 8.895 -1.192 RESID 6 (K): HA 4.033 4.033 4.011 0.022 RESID 6 (K): H 7.972 7.972 8.110 -0.138 RESID 7 (L): HA 4.037 4.037 4.087 -0.050 RESID 7 (L): H 8.146 8.146 7.627 0.519 RESID 8 (M): HA 4.312 4.312 4.301 0.011 RESID 8 (M): H 8.406 8.406 8.921 -0.515 RESID 9 (K): HA 4.183 4.183 3.979 0.204 RESID 9 (K): H 8.071 8.071 7.821 0.250 RESID 10 (A): HA 4.164 4.164 4.090 0.074 RESID 10 (A): H 8.107 8.107 7.658 0.449 RESID 11 (F): HA 4.281 4.281 4.058 0.223 RESID 11 (F): H 8.368 8.368 8.503 -0.135 RESID 12 (E): HA 3.854 3.854 3.551 0.303 RESID 12 (E): H 8.235 8.235 9.269 -1.034 RESID 13 (S): HA 4.274 4.274 4.138 0.136 RESID 13 (S): H 8.017 8.017 8.203 -0.186 RESID 14 (L): HA 4.161 4.161 3.132 1.029 RESID 14 (L): H 8.062 8.062 7.660 0.402 RESID 15 (K): HA 3.904 3.904 3.515 0.389 RESID 15 (K): H 7.917 7.917 7.885 0.032 RESID 16 (S): HA 4.246 4.246 4.026 0.220 RESID 16 (S): H 7.684 7.684 7.620 0.064 N HA C CA CB H RESID 4 (L): ----- -0.843 ----- ----- ----- 1.229 RESID 5 (E): ----- 0.076 ----- ----- ----- -1.192 RESID 6 (K): ----- 0.022 ----- ----- ----- -0.138 RESID 7 (L): ----- -0.050 ----- ----- ----- 0.519 RESID 8 (M): ----- 0.011 ----- ----- ----- -0.515 RESID 9 (K): ----- 0.204 ----- ----- ----- 0.250 RESID 10 (A): ----- 0.074 ----- ----- ----- 0.449 RESID 11 (F): ----- 0.223 ----- ----- ----- -0.135 RESID 12 (E): ----- 0.303 ----- ----- ----- -1.034 RESID 13 (S): ----- 0.136 ----- ----- ----- -0.186 RESID 14 (L): ----- 1.029 ----- ----- ----- 0.402 RESID 15 (K): ----- 0.389 ----- ----- ----- 0.032 RESID 16 (S): ----- 0.220 ----- ----- ----- 0.064 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 14 Average Difference: -0.146 +/- 0.387 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: 0.600 ppm Count: 14 Average Difference: 0.014 +/- 0.623 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.384 0.088 RESID 3 (T): H 8.419 8.419 8.535 -0.116 RESID 4 (L): HA 3.938 3.938 4.567 -0.629 RESID 4 (L): H 9.032 9.032 7.597 1.435 RESID 5 (E): HA 4.027 4.027 4.048 -0.021 RESID 5 (E): H 7.703 7.703 8.600 -0.897 RESID 6 (K): HA 4.033 4.033 4.097 -0.064 RESID 6 (K): H 7.972 7.972 7.783 0.189 RESID 7 (L): HA 4.037 4.037 4.254 -0.217 RESID 7 (L): H 8.146 8.146 8.161 -0.015 RESID 8 (M): HA 4.312 4.312 4.321 -0.009 RESID 8 (M): H 8.406 8.406 7.803 0.603 RESID 9 (K): HA 4.183 4.183 4.049 0.134 RESID 9 (K): H 8.071 8.071 7.837 0.234 RESID 10 (A): HA 4.164 4.164 4.075 0.089 RESID 10 (A): H 8.107 8.107 8.270 -0.163 RESID 11 (F): HA 4.281 4.281 4.051 0.230 RESID 11 (F): H 8.368 8.368 7.973 0.395 RESID 12 (E): HA 3.854 3.854 3.506 0.348 RESID 12 (E): H 8.235 8.235 9.009 -0.774 RESID 13 (S): HA 4.274 4.274 4.160 0.114 RESID 13 (S): H 8.017 8.017 8.474 -0.457 RESID 14 (L): HA 4.161 4.161 3.132 1.029 RESID 14 (L): H 8.062 8.062 7.622 0.440 RESID 15 (K): HA 3.904 3.904 3.505 0.399 RESID 15 (K): H 7.917 7.917 7.951 -0.034 RESID 16 (S): HA 4.246 4.246 4.054 0.192 RESID 16 (S): H 7.684 7.684 7.660 0.024 N HA C CA CB H RESID 4 (L): ----- -0.629 ----- ----- ----- 1.435 RESID 5 (E): ----- -0.021 ----- ----- ----- -0.897 RESID 6 (K): ----- -0.064 ----- ----- ----- 0.189 RESID 7 (L): ----- -0.217 ----- ----- ----- -0.015 RESID 8 (M): ----- -0.009 ----- ----- ----- 0.603 RESID 9 (K): ----- 0.134 ----- ----- ----- 0.234 RESID 10 (A): ----- 0.089 ----- ----- ----- -0.163 RESID 11 (F): ----- 0.230 ----- ----- ----- 0.395 RESID 12 (E): ----- 0.348 ----- ----- ----- -0.774 RESID 13 (S): ----- 0.114 ----- ----- ----- -0.457 RESID 14 (L): ----- 1.029 ----- ----- ----- 0.440 RESID 15 (K): ----- 0.399 ----- ----- ----- -0.034 RESID 16 (S): ----- 0.192 ----- ----- ----- 0.024 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 14 Average Difference: -0.120 +/- 0.364 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: 0.568 ppm Count: 14 Average Difference: -0.062 +/- 0.586 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (T): HA 4.472 4.472 4.293 0.179 RESID 3 (T): H 8.419 8.419 8.336 0.083 RESID 4 (L): HA 3.938 3.938 4.662 -0.724 RESID 4 (L): H 9.032 9.032 8.069 0.963 RESID 5 (E): HA 4.027 4.027 3.802 0.225 RESID 5 (E): H 7.703 7.703 7.998 -0.295 RESID 6 (K): HA 4.033 4.033 4.122 -0.089 RESID 6 (K): H 7.972 7.972 7.981 -0.009 RESID 7 (L): HA 4.037 4.037 4.163 -0.126 RESID 7 (L): H 8.146 8.146 8.027 0.119 RESID 8 (M): HA 4.312 4.312 4.369 -0.057 RESID 8 (M): H 8.406 8.406 7.327 1.079 RESID 9 (K): HA 4.183 4.183 4.038 0.145 RESID 9 (K): H 8.071 8.071 8.066 0.005 RESID 10 (A): HA 4.164 4.164 4.091 0.073 RESID 10 (A): H 8.107 8.107 8.466 -0.359 RESID 11 (F): HA 4.281 4.281 4.138 0.143 RESID 11 (F): H 8.368 8.368 7.840 0.528 RESID 12 (E): HA 3.854 3.854 3.826 0.028 RESID 12 (E): H 8.235 8.235 9.363 -1.128 RESID 13 (S): HA 4.274 4.274 3.986 0.288 RESID 13 (S): H 8.017 8.017 8.566 -0.549 RESID 14 (L): HA 4.161 4.161 2.514 1.647 RESID 14 (L): H 8.062 8.062 7.497 0.565 RESID 15 (K): HA 3.904 3.904 3.790 0.114 RESID 15 (K): H 7.917 7.917 7.495 0.422 RESID 16 (S): HA 4.246 4.246 4.147 0.099 RESID 16 (S): H 7.684 7.684 7.733 -0.049 N HA C CA CB H RESID 4 (L): ----- -0.724 ----- ----- ----- 0.963 RESID 5 (E): ----- 0.225 ----- ----- ----- -0.295 RESID 6 (K): ----- -0.089 ----- ----- ----- -0.009 RESID 7 (L): ----- -0.126 ----- ----- ----- 0.119 RESID 8 (M): ----- -0.057 ----- ----- ----- 1.079 RESID 9 (K): ----- 0.145 ----- ----- ----- 0.005 RESID 10 (A): ----- 0.073 ----- ----- ----- -0.359 RESID 11 (F): ----- 0.143 ----- ----- ----- 0.528 RESID 12 (E): ----- 0.028 ----- ----- ----- -1.128 RESID 13 (S): ----- 0.288 ----- ----- ----- -0.549 RESID 14 (L): ----- 1.647 ----- ----- ----- 0.565 RESID 15 (K): ----- 0.114 ----- ----- ----- 0.422 RESID 16 (S): ----- 0.099 ----- ----- ----- -0.049 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 14 Average Difference: -0.139 +/- 0.498 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: 0.578 ppm Count: 14 Average Difference: -0.098 +/- 0.591 ppm