For BMRB entry 19874: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.940 -0.013 RESID 2 (L): H 7.598 7.598 7.717 -0.119 RESID 3 (P): HA 4.974 4.974 4.960 0.014 RESID 4 (V): HA 4.556 4.556 4.402 0.154 RESID 4 (V): H 7.947 7.947 8.147 -0.200 RESID 5 (C): HA 4.296 4.296 4.450 -0.154 RESID 5 (C): H 8.087 8.087 8.228 -0.141 RESID 6 (G): H 8.395 8.395 8.715 -0.320 RESID 7 (E): HA 4.666 4.666 4.716 -0.050 RESID 7 (E): H 6.931 6.931 8.097 -1.166 RESID 8 (T): HA 4.671 4.671 4.619 0.052 RESID 8 (T): H 8.194 8.194 8.196 -0.002 RESID 9 (C): HA 4.825 4.825 5.023 -0.198 RESID 9 (C): H 8.527 8.527 8.638 -0.111 RESID 10 (V): HA 3.725 3.725 3.751 -0.026 RESID 10 (V): H 8.494 8.494 8.481 0.013 RESID 11 (G): H 8.571 8.571 8.587 -0.016 RESID 12 (G): H 8.164 8.164 8.341 -0.177 RESID 13 (T): HA 4.607 4.607 4.535 0.072 RESID 13 (T): H 7.671 7.671 7.697 -0.026 RESID 14 (C): HA 4.602 4.602 4.678 -0.076 RESID 14 (C): H 8.397 8.397 8.980 -0.583 RESID 15 (N): HA 4.598 4.598 4.731 -0.133 RESID 15 (N): H 9.921 9.921 9.759 0.162 RESID 16 (T): HA 4.324 4.324 4.369 -0.045 RESID 16 (T): H 8.874 8.874 8.268 0.606 RESID 17 (P): HA 4.142 4.142 4.237 -0.095 RESID 18 (G): H 8.618 8.618 8.491 0.127 RESID 19 (C): HA 5.269 5.269 5.322 -0.053 RESID 19 (C): H 7.795 7.795 7.986 -0.191 RESID 20 (T): HA 4.544 4.544 4.660 -0.116 RESID 20 (T): H 9.345 9.345 8.972 0.373 RESID 21 (C): HA 4.859 4.859 4.814 0.045 RESID 21 (C): H 8.850 8.850 9.081 -0.231 RESID 22 (S): HA 4.218 4.218 4.390 -0.172 RESID 22 (S): H 8.040 8.040 8.410 -0.370 RESID 23 (W): HA 4.817 4.817 4.872 -0.055 RESID 23 (W): H 7.989 7.989 7.623 0.366 RESID 24 (W): HA 4.076 4.076 4.673 -0.597 RESID 24 (W): H 8.101 8.101 8.129 -0.028 RESID 25 (P): HA 3.484 3.484 4.179 -0.695 RESID 26 (V): HA 3.820 3.820 4.248 -0.428 RESID 26 (V): H 9.062 9.062 8.122 0.940 RESID 27 (C): HA 4.859 4.859 4.864 -0.005 RESID 27 (C): H 7.324 7.324 8.305 -0.981 RESID 28 (T): HA 4.929 4.929 5.127 -0.198 RESID 28 (T): H 9.335 9.335 8.785 0.550 RESID 29 (R): HA 4.705 4.705 4.437 0.268 RESID 29 (R): H 8.645 8.645 8.895 -0.250 N HA C CA CB H RESID 3 (P): ----- 0.014 ----- ----- ----- ----- RESID 4 (V): ----- 0.154 ----- ----- ----- -0.200 RESID 5 (C): ----- -0.154 ----- ----- ----- -0.141 RESID 6 (G): ----- ----- ----- ----- ----- -0.320 RESID 7 (E): ----- -0.050 ----- ----- ----- -1.166 RESID 8 (T): ----- 0.052 ----- ----- ----- -0.002 RESID 9 (C): ----- -0.198 ----- ----- ----- -0.111 RESID 10 (V): ----- -0.026 ----- ----- ----- 0.013 RESID 11 (G): ----- ----- ----- ----- ----- -0.016 RESID 12 (G): ----- ----- ----- ----- ----- -0.177 RESID 13 (T): ----- 0.072 ----- ----- ----- -0.026 RESID 14 (C): ----- -0.076 ----- ----- ----- -0.583 RESID 15 (N): ----- -0.133 ----- ----- ----- 0.162 RESID 16 (T): ----- -0.045 ----- ----- ----- 0.606 RESID 17 (P): ----- -0.095 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.127 RESID 19 (C): ----- -0.053 ----- ----- ----- -0.191 RESID 20 (T): ----- -0.116 ----- ----- ----- 0.373 RESID 21 (C): ----- 0.045 ----- ----- ----- -0.231 RESID 22 (S): ----- -0.172 ----- ----- ----- -0.370 RESID 23 (W): ----- -0.055 ----- ----- ----- 0.366 RESID 24 (W): ----- -0.597 ----- ----- ----- -0.028 RESID 25 (P): ----- -0.695 ----- ----- ----- ----- RESID 26 (V): ----- -0.428 ----- ----- ----- 0.940 RESID 27 (C): ----- -0.005 ----- ----- ----- -0.981 RESID 28 (T): ----- -0.198 ----- ----- ----- 0.550 RESID 29 (R): ----- 0.268 ----- ----- ----- -0.250 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 32 Average Difference: 0.064 +/- 0.238 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: 0.449 ppm Count: 25 Average Difference: 0.071 +/- 0.453 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 5.035 -0.108 RESID 2 (L): H 7.598 7.598 7.770 -0.172 RESID 3 (P): HA 4.974 4.974 4.923 0.051 RESID 4 (V): HA 4.556 4.556 4.400 0.156 RESID 4 (V): H 7.947 7.947 8.191 -0.244 RESID 5 (C): HA 4.296 4.296 4.649 -0.353 RESID 5 (C): H 8.087 8.087 8.114 -0.027 RESID 6 (G): H 8.395 8.395 8.751 -0.356 RESID 7 (E): HA 4.666 4.666 4.720 -0.054 RESID 7 (E): H 6.931 6.931 8.096 -1.165 RESID 8 (T): HA 4.671 4.671 4.857 -0.186 RESID 8 (T): H 8.194 8.194 8.168 0.026 RESID 9 (C): HA 4.825 4.825 5.017 -0.192 RESID 9 (C): H 8.527 8.527 8.644 -0.117 RESID 10 (V): HA 3.725 3.725 3.745 -0.020 RESID 10 (V): H 8.494 8.494 8.394 0.100 RESID 11 (G): H 8.571 8.571 8.593 -0.022 RESID 12 (G): H 8.164 8.164 8.299 -0.135 RESID 13 (T): HA 4.607 4.607 4.589 0.018 RESID 13 (T): H 7.671 7.671 7.731 -0.060 RESID 14 (C): HA 4.602 4.602 4.876 -0.274 RESID 14 (C): H 8.397 8.397 8.717 -0.320 RESID 15 (N): HA 4.598 4.598 4.757 -0.159 RESID 15 (N): H 9.921 9.921 9.745 0.176 RESID 16 (T): HA 4.324 4.324 4.286 0.038 RESID 16 (T): H 8.874 8.874 8.418 0.456 RESID 17 (P): HA 4.142 4.142 4.277 -0.135 RESID 18 (G): H 8.618 8.618 8.480 0.138 RESID 19 (C): HA 5.269 5.269 5.382 -0.113 RESID 19 (C): H 7.795 7.795 8.073 -0.278 RESID 20 (T): HA 4.544 4.544 4.607 -0.063 RESID 20 (T): H 9.345 9.345 8.997 0.348 RESID 21 (C): HA 4.859 4.859 4.683 0.176 RESID 21 (C): H 8.850 8.850 8.946 -0.096 RESID 22 (S): HA 4.218 4.218 4.208 0.010 RESID 22 (S): H 8.040 8.040 8.501 -0.461 RESID 23 (W): HA 4.817 4.817 4.908 -0.091 RESID 23 (W): H 7.989 7.989 7.346 0.643 RESID 24 (W): HA 4.076 4.076 4.683 -0.607 RESID 24 (W): H 8.101 8.101 8.705 -0.604 RESID 25 (P): HA 3.484 3.484 4.321 -0.837 RESID 26 (V): HA 3.820 3.820 4.253 -0.433 RESID 26 (V): H 9.062 9.062 8.305 0.757 RESID 27 (C): HA 4.859 4.859 4.880 -0.021 RESID 27 (C): H 7.324 7.324 8.459 -1.135 RESID 28 (T): HA 4.929 4.929 5.042 -0.113 RESID 28 (T): H 9.335 9.335 8.857 0.478 RESID 29 (R): HA 4.705 4.705 4.511 0.194 RESID 29 (R): H 8.645 8.645 8.860 -0.215 N HA C CA CB H RESID 3 (P): ----- 0.051 ----- ----- ----- ----- RESID 4 (V): ----- 0.156 ----- ----- ----- -0.244 RESID 5 (C): ----- -0.353 ----- ----- ----- -0.027 RESID 6 (G): ----- ----- ----- ----- ----- -0.356 RESID 7 (E): ----- -0.054 ----- ----- ----- -1.165 RESID 8 (T): ----- -0.186 ----- ----- ----- 0.026 RESID 9 (C): ----- -0.192 ----- ----- ----- -0.117 RESID 10 (V): ----- -0.020 ----- ----- ----- 0.100 RESID 11 (G): ----- ----- ----- ----- ----- -0.022 RESID 12 (G): ----- ----- ----- ----- ----- -0.135 RESID 13 (T): ----- 0.018 ----- ----- ----- -0.060 RESID 14 (C): ----- -0.274 ----- ----- ----- -0.320 RESID 15 (N): ----- -0.159 ----- ----- ----- 0.176 RESID 16 (T): ----- 0.038 ----- ----- ----- 0.456 RESID 17 (P): ----- -0.135 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.138 RESID 19 (C): ----- -0.113 ----- ----- ----- -0.278 RESID 20 (T): ----- -0.063 ----- ----- ----- 0.348 RESID 21 (C): ----- 0.176 ----- ----- ----- -0.096 RESID 22 (S): ----- 0.010 ----- ----- ----- -0.461 RESID 23 (W): ----- -0.091 ----- ----- ----- 0.643 RESID 24 (W): ----- -0.607 ----- ----- ----- -0.604 RESID 25 (P): ----- -0.837 ----- ----- ----- ----- RESID 26 (V): ----- -0.433 ----- ----- ----- 0.757 RESID 27 (C): ----- -0.021 ----- ----- ----- -1.135 RESID 28 (T): ----- -0.113 ----- ----- ----- 0.478 RESID 29 (R): ----- 0.194 ----- ----- ----- -0.215 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 32 Average Difference: 0.081 +/- 0.249 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: 0.461 ppm Count: 25 Average Difference: 0.091 +/- 0.461 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.833 0.094 RESID 2 (L): H 7.598 7.598 7.931 -0.333 RESID 3 (P): HA 4.974 4.974 4.832 0.142 RESID 4 (V): HA 4.556 4.556 4.429 0.127 RESID 4 (V): H 7.947 7.947 8.047 -0.100 RESID 5 (C): HA 4.296 4.296 4.464 -0.168 RESID 5 (C): H 8.087 8.087 7.886 0.201 RESID 6 (G): H 8.395 8.395 8.793 -0.398 RESID 7 (E): HA 4.666 4.666 4.763 -0.097 RESID 7 (E): H 6.931 6.931 7.869 -0.938 RESID 8 (T): HA 4.671 4.671 4.886 -0.215 RESID 8 (T): H 8.194 8.194 8.327 -0.133 RESID 9 (C): HA 4.825 4.825 4.984 -0.159 RESID 9 (C): H 8.527 8.527 8.669 -0.142 RESID 10 (V): HA 3.725 3.725 3.808 -0.083 RESID 10 (V): H 8.494 8.494 8.482 0.012 RESID 11 (G): H 8.571 8.571 8.613 -0.042 RESID 12 (G): H 8.164 8.164 8.057 0.107 RESID 13 (T): HA 4.607 4.607 4.625 -0.018 RESID 13 (T): H 7.671 7.671 7.751 -0.080 RESID 14 (C): HA 4.602 4.602 4.756 -0.154 RESID 14 (C): H 8.397 8.397 8.841 -0.444 RESID 15 (N): HA 4.598 4.598 4.699 -0.101 RESID 15 (N): H 9.921 9.921 9.701 0.220 RESID 16 (T): HA 4.324 4.324 4.360 -0.036 RESID 16 (T): H 8.874 8.874 8.658 0.216 RESID 17 (P): HA 4.142 4.142 4.293 -0.151 RESID 18 (G): H 8.618 8.618 8.476 0.142 RESID 19 (C): HA 5.269 5.269 5.330 -0.061 RESID 19 (C): H 7.795 7.795 7.963 -0.168 RESID 20 (T): HA 4.544 4.544 4.731 -0.187 RESID 20 (T): H 9.345 9.345 8.944 0.401 RESID 21 (C): HA 4.859 4.859 4.940 -0.081 RESID 21 (C): H 8.850 8.850 9.190 -0.340 RESID 22 (S): HA 4.218 4.218 4.435 -0.217 RESID 22 (S): H 8.040 8.040 8.044 -0.004 RESID 23 (W): HA 4.817 4.817 4.885 -0.068 RESID 23 (W): H 7.989 7.989 7.543 0.446 RESID 24 (W): HA 4.076 4.076 4.664 -0.588 RESID 24 (W): H 8.101 8.101 8.349 -0.248 RESID 25 (P): HA 3.484 3.484 4.119 -0.635 RESID 26 (V): HA 3.820 3.820 4.301 -0.481 RESID 26 (V): H 9.062 9.062 8.329 0.733 RESID 27 (C): HA 4.859 4.859 5.054 -0.195 RESID 27 (C): H 7.324 7.324 8.570 -1.246 RESID 28 (T): HA 4.929 4.929 5.121 -0.192 RESID 28 (T): H 9.335 9.335 9.047 0.288 RESID 29 (R): HA 4.705 4.705 4.408 0.297 RESID 29 (R): H 8.645 8.645 8.880 -0.235 N HA C CA CB H RESID 3 (P): ----- 0.142 ----- ----- ----- ----- RESID 4 (V): ----- 0.127 ----- ----- ----- -0.100 RESID 5 (C): ----- -0.168 ----- ----- ----- 0.201 RESID 6 (G): ----- ----- ----- ----- ----- -0.398 RESID 7 (E): ----- -0.097 ----- ----- ----- -0.938 RESID 8 (T): ----- -0.215 ----- ----- ----- -0.133 RESID 9 (C): ----- -0.159 ----- ----- ----- -0.142 RESID 10 (V): ----- -0.083 ----- ----- ----- 0.012 RESID 11 (G): ----- ----- ----- ----- ----- -0.042 RESID 12 (G): ----- ----- ----- ----- ----- 0.107 RESID 13 (T): ----- -0.018 ----- ----- ----- -0.080 RESID 14 (C): ----- -0.154 ----- ----- ----- -0.444 RESID 15 (N): ----- -0.101 ----- ----- ----- 0.220 RESID 16 (T): ----- -0.036 ----- ----- ----- 0.216 RESID 17 (P): ----- -0.151 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.142 RESID 19 (C): ----- -0.061 ----- ----- ----- -0.168 RESID 20 (T): ----- -0.187 ----- ----- ----- 0.401 RESID 21 (C): ----- -0.081 ----- ----- ----- -0.340 RESID 22 (S): ----- -0.217 ----- ----- ----- -0.004 RESID 23 (W): ----- -0.068 ----- ----- ----- 0.446 RESID 24 (W): ----- -0.588 ----- ----- ----- -0.248 RESID 25 (P): ----- -0.635 ----- ----- ----- ----- RESID 26 (V): ----- -0.481 ----- ----- ----- 0.733 RESID 27 (C): ----- -0.195 ----- ----- ----- -1.246 RESID 28 (T): ----- -0.192 ----- ----- ----- 0.288 RESID 29 (R): ----- 0.297 ----- ----- ----- -0.235 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: 32 Average Difference: 0.091 +/- 0.221 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: 0.418 ppm Count: 25 Average Difference: 0.083 +/- 0.418 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.899 0.028 RESID 2 (L): H 7.598 7.598 7.851 -0.253 RESID 3 (P): HA 4.974 4.974 4.729 0.245 RESID 4 (V): HA 4.556 4.556 4.410 0.146 RESID 4 (V): H 7.947 7.947 8.043 -0.096 RESID 5 (C): HA 4.296 4.296 4.515 -0.219 RESID 5 (C): H 8.087 8.087 8.275 -0.188 RESID 6 (G): H 8.395 8.395 8.692 -0.297 RESID 7 (E): HA 4.666 4.666 4.772 -0.106 RESID 7 (E): H 6.931 6.931 8.064 -1.133 RESID 8 (T): HA 4.671 4.671 4.678 -0.007 RESID 8 (T): H 8.194 8.194 8.251 -0.057 RESID 9 (C): HA 4.825 4.825 4.911 -0.086 RESID 9 (C): H 8.527 8.527 8.608 -0.081 RESID 10 (V): HA 3.725 3.725 3.903 -0.178 RESID 10 (V): H 8.494 8.494 8.666 -0.172 RESID 11 (G): H 8.571 8.571 8.606 -0.035 RESID 12 (G): H 8.164 8.164 8.395 -0.231 RESID 13 (T): HA 4.607 4.607 4.658 -0.051 RESID 13 (T): H 7.671 7.671 7.708 -0.037 RESID 14 (C): HA 4.602 4.602 4.856 -0.254 RESID 14 (C): H 8.397 8.397 8.735 -0.338 RESID 15 (N): HA 4.598 4.598 4.795 -0.197 RESID 15 (N): H 9.921 9.921 9.729 0.192 RESID 16 (T): HA 4.324 4.324 4.247 0.077 RESID 16 (T): H 8.874 8.874 8.444 0.430 RESID 17 (P): HA 4.142 4.142 4.270 -0.128 RESID 18 (G): H 8.618 8.618 8.493 0.125 RESID 19 (C): HA 5.269 5.269 5.373 -0.104 RESID 19 (C): H 7.795 7.795 8.015 -0.220 RESID 20 (T): HA 4.544 4.544 4.707 -0.163 RESID 20 (T): H 9.345 9.345 9.037 0.308 RESID 21 (C): HA 4.859 4.859 4.756 0.103 RESID 21 (C): H 8.850 8.850 9.118 -0.268 RESID 22 (S): HA 4.218 4.218 4.490 -0.272 RESID 22 (S): H 8.040 8.040 8.307 -0.267 RESID 23 (W): HA 4.817 4.817 4.899 -0.082 RESID 23 (W): H 7.989 7.989 7.531 0.458 RESID 24 (W): HA 4.076 4.076 4.565 -0.489 RESID 24 (W): H 8.101 8.101 8.320 -0.219 RESID 25 (P): HA 3.484 3.484 3.962 -0.478 RESID 26 (V): HA 3.820 3.820 4.200 -0.380 RESID 26 (V): H 9.062 9.062 7.964 1.098 RESID 27 (C): HA 4.859 4.859 5.046 -0.187 RESID 27 (C): H 7.324 7.324 8.327 -1.003 RESID 28 (T): HA 4.929 4.929 4.920 0.009 RESID 28 (T): H 9.335 9.335 8.844 0.491 RESID 29 (R): HA 4.705 4.705 4.550 0.155 RESID 29 (R): H 8.645 8.645 8.897 -0.252 N HA C CA CB H RESID 3 (P): ----- 0.245 ----- ----- ----- ----- RESID 4 (V): ----- 0.146 ----- ----- ----- -0.096 RESID 5 (C): ----- -0.219 ----- ----- ----- -0.188 RESID 6 (G): ----- ----- ----- ----- ----- -0.297 RESID 7 (E): ----- -0.106 ----- ----- ----- -1.133 RESID 8 (T): ----- -0.007 ----- ----- ----- -0.057 RESID 9 (C): ----- -0.086 ----- ----- ----- -0.081 RESID 10 (V): ----- -0.178 ----- ----- ----- -0.172 RESID 11 (G): ----- ----- ----- ----- ----- -0.035 RESID 12 (G): ----- ----- ----- ----- ----- -0.231 RESID 13 (T): ----- -0.051 ----- ----- ----- -0.037 RESID 14 (C): ----- -0.254 ----- ----- ----- -0.338 RESID 15 (N): ----- -0.197 ----- ----- ----- 0.192 RESID 16 (T): ----- 0.077 ----- ----- ----- 0.430 RESID 17 (P): ----- -0.128 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.125 RESID 19 (C): ----- -0.104 ----- ----- ----- -0.220 RESID 20 (T): ----- -0.163 ----- ----- ----- 0.308 RESID 21 (C): ----- 0.103 ----- ----- ----- -0.268 RESID 22 (S): ----- -0.272 ----- ----- ----- -0.267 RESID 23 (W): ----- -0.082 ----- ----- ----- 0.458 RESID 24 (W): ----- -0.489 ----- ----- ----- -0.219 RESID 25 (P): ----- -0.478 ----- ----- ----- ----- RESID 26 (V): ----- -0.380 ----- ----- ----- 1.098 RESID 27 (C): ----- -0.187 ----- ----- ----- -1.003 RESID 28 (T): ----- 0.009 ----- ----- ----- 0.491 RESID 29 (R): ----- 0.155 ----- ----- ----- -0.252 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 32 Average Difference: 0.064 +/- 0.211 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: 0.447 ppm Count: 25 Average Difference: 0.082 +/- 0.448 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.876 0.051 RESID 2 (L): H 7.598 7.598 8.033 -0.435 RESID 3 (P): HA 4.974 4.974 4.725 0.249 RESID 4 (V): HA 4.556 4.556 4.427 0.129 RESID 4 (V): H 7.947 7.947 8.142 -0.195 RESID 5 (C): HA 4.296 4.296 4.543 -0.247 RESID 5 (C): H 8.087 8.087 8.181 -0.094 RESID 6 (G): H 8.395 8.395 8.742 -0.347 RESID 7 (E): HA 4.666 4.666 4.758 -0.092 RESID 7 (E): H 6.931 6.931 8.002 -1.071 RESID 8 (T): HA 4.671 4.671 4.685 -0.014 RESID 8 (T): H 8.194 8.194 8.260 -0.066 RESID 9 (C): HA 4.825 4.825 4.880 -0.055 RESID 9 (C): H 8.527 8.527 8.654 -0.127 RESID 10 (V): HA 3.725 3.725 3.623 0.102 RESID 10 (V): H 8.494 8.494 8.505 -0.011 RESID 11 (G): H 8.571 8.571 8.507 0.064 RESID 12 (G): H 8.164 8.164 8.216 -0.052 RESID 13 (T): HA 4.607 4.607 4.635 -0.028 RESID 13 (T): H 7.671 7.671 7.726 -0.055 RESID 14 (C): HA 4.602 4.602 4.737 -0.135 RESID 14 (C): H 8.397 8.397 8.693 -0.296 RESID 15 (N): HA 4.598 4.598 4.799 -0.201 RESID 15 (N): H 9.921 9.921 9.604 0.317 RESID 16 (T): HA 4.324 4.324 4.359 -0.035 RESID 16 (T): H 8.874 8.874 8.608 0.266 RESID 17 (P): HA 4.142 4.142 4.298 -0.156 RESID 18 (G): H 8.618 8.618 8.447 0.171 RESID 19 (C): HA 5.269 5.269 5.306 -0.037 RESID 19 (C): H 7.795 7.795 8.045 -0.250 RESID 20 (T): HA 4.544 4.544 4.641 -0.097 RESID 20 (T): H 9.345 9.345 9.024 0.321 RESID 21 (C): HA 4.859 4.859 4.860 -0.001 RESID 21 (C): H 8.850 8.850 8.994 -0.144 RESID 22 (S): HA 4.218 4.218 4.321 -0.103 RESID 22 (S): H 8.040 8.040 8.181 -0.141 RESID 23 (W): HA 4.817 4.817 4.934 -0.117 RESID 23 (W): H 7.989 7.989 7.674 0.315 RESID 24 (W): HA 4.076 4.076 4.744 -0.668 RESID 24 (W): H 8.101 8.101 8.692 -0.591 RESID 25 (P): HA 3.484 3.484 4.043 -0.559 RESID 26 (V): HA 3.820 3.820 4.251 -0.431 RESID 26 (V): H 9.062 9.062 8.263 0.799 RESID 27 (C): HA 4.859 4.859 4.982 -0.123 RESID 27 (C): H 7.324 7.324 8.392 -1.068 RESID 28 (T): HA 4.929 4.929 5.037 -0.108 RESID 28 (T): H 9.335 9.335 8.868 0.467 RESID 29 (R): HA 4.705 4.705 4.452 0.253 RESID 29 (R): H 8.645 8.645 8.886 -0.241 N HA C CA CB H RESID 3 (P): ----- 0.249 ----- ----- ----- ----- RESID 4 (V): ----- 0.129 ----- ----- ----- -0.195 RESID 5 (C): ----- -0.247 ----- ----- ----- -0.094 RESID 6 (G): ----- ----- ----- ----- ----- -0.347 RESID 7 (E): ----- -0.092 ----- ----- ----- -1.071 RESID 8 (T): ----- -0.014 ----- ----- ----- -0.066 RESID 9 (C): ----- -0.055 ----- ----- ----- -0.127 RESID 10 (V): ----- 0.102 ----- ----- ----- -0.011 RESID 11 (G): ----- ----- ----- ----- ----- 0.064 RESID 12 (G): ----- ----- ----- ----- ----- -0.052 RESID 13 (T): ----- -0.028 ----- ----- ----- -0.055 RESID 14 (C): ----- -0.135 ----- ----- ----- -0.296 RESID 15 (N): ----- -0.201 ----- ----- ----- 0.317 RESID 16 (T): ----- -0.035 ----- ----- ----- 0.266 RESID 17 (P): ----- -0.156 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.171 RESID 19 (C): ----- -0.037 ----- ----- ----- -0.250 RESID 20 (T): ----- -0.097 ----- ----- ----- 0.321 RESID 21 (C): ----- -0.001 ----- ----- ----- -0.144 RESID 22 (S): ----- -0.103 ----- ----- ----- -0.141 RESID 23 (W): ----- -0.117 ----- ----- ----- 0.315 RESID 24 (W): ----- -0.668 ----- ----- ----- -0.591 RESID 25 (P): ----- -0.559 ----- ----- ----- ----- RESID 26 (V): ----- -0.431 ----- ----- ----- 0.799 RESID 27 (C): ----- -0.123 ----- ----- ----- -1.068 RESID 28 (T): ----- -0.108 ----- ----- ----- 0.467 RESID 29 (R): ----- 0.253 ----- ----- ----- -0.241 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 32 Average Difference: 0.060 +/- 0.226 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: 25 Average Difference: 0.099 +/- 0.423 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.841 0.086 RESID 2 (L): H 7.598 7.598 7.893 -0.295 RESID 3 (P): HA 4.974 4.974 4.913 0.061 RESID 4 (V): HA 4.556 4.556 4.447 0.109 RESID 4 (V): H 7.947 7.947 7.990 -0.043 RESID 5 (C): HA 4.296 4.296 4.569 -0.273 RESID 5 (C): H 8.087 8.087 7.790 0.297 RESID 6 (G): H 8.395 8.395 8.731 -0.336 RESID 7 (E): HA 4.666 4.666 4.712 -0.046 RESID 7 (E): H 6.931 6.931 8.042 -1.111 RESID 8 (T): HA 4.671 4.671 4.821 -0.150 RESID 8 (T): H 8.194 8.194 8.320 -0.126 RESID 9 (C): HA 4.825 4.825 4.968 -0.143 RESID 9 (C): H 8.527 8.527 8.608 -0.081 RESID 10 (V): HA 3.725 3.725 3.806 -0.081 RESID 10 (V): H 8.494 8.494 8.503 -0.009 RESID 11 (G): H 8.571 8.571 8.644 -0.073 RESID 12 (G): H 8.164 8.164 8.183 -0.019 RESID 13 (T): HA 4.607 4.607 4.630 -0.023 RESID 13 (T): H 7.671 7.671 7.690 -0.019 RESID 14 (C): HA 4.602 4.602 4.889 -0.287 RESID 14 (C): H 8.397 8.397 8.855 -0.458 RESID 15 (N): HA 4.598 4.598 4.757 -0.159 RESID 15 (N): H 9.921 9.921 9.869 0.052 RESID 16 (T): HA 4.324 4.324 4.355 -0.031 RESID 16 (T): H 8.874 8.874 8.654 0.220 RESID 17 (P): HA 4.142 4.142 4.289 -0.147 RESID 18 (G): H 8.618 8.618 8.472 0.146 RESID 19 (C): HA 5.269 5.269 5.431 -0.162 RESID 19 (C): H 7.795 7.795 8.062 -0.267 RESID 20 (T): HA 4.544 4.544 4.664 -0.120 RESID 20 (T): H 9.345 9.345 9.113 0.232 RESID 21 (C): HA 4.859 4.859 4.698 0.161 RESID 21 (C): H 8.850 8.850 9.144 -0.294 RESID 22 (S): HA 4.218 4.218 4.743 -0.525 RESID 22 (S): H 8.040 8.040 8.651 -0.611 RESID 23 (W): HA 4.817 4.817 4.857 -0.040 RESID 23 (W): H 7.989 7.989 7.507 0.482 RESID 24 (W): HA 4.076 4.076 4.532 -0.456 RESID 24 (W): H 8.101 8.101 8.395 -0.294 RESID 25 (P): HA 3.484 3.484 4.142 -0.658 RESID 26 (V): HA 3.820 3.820 4.265 -0.445 RESID 26 (V): H 9.062 9.062 8.142 0.920 RESID 27 (C): HA 4.859 4.859 4.950 -0.091 RESID 27 (C): H 7.324 7.324 8.584 -1.260 RESID 28 (T): HA 4.929 4.929 5.069 -0.140 RESID 28 (T): H 9.335 9.335 8.962 0.373 RESID 29 (R): HA 4.705 4.705 4.559 0.146 RESID 29 (R): H 8.645 8.645 8.819 -0.174 N HA C CA CB H RESID 3 (P): ----- 0.061 ----- ----- ----- ----- RESID 4 (V): ----- 0.109 ----- ----- ----- -0.043 RESID 5 (C): ----- -0.273 ----- ----- ----- 0.297 RESID 6 (G): ----- ----- ----- ----- ----- -0.336 RESID 7 (E): ----- -0.046 ----- ----- ----- -1.111 RESID 8 (T): ----- -0.150 ----- ----- ----- -0.126 RESID 9 (C): ----- -0.143 ----- ----- ----- -0.081 RESID 10 (V): ----- -0.081 ----- ----- ----- -0.009 RESID 11 (G): ----- ----- ----- ----- ----- -0.073 RESID 12 (G): ----- ----- ----- ----- ----- -0.019 RESID 13 (T): ----- -0.023 ----- ----- ----- -0.019 RESID 14 (C): ----- -0.287 ----- ----- ----- -0.458 RESID 15 (N): ----- -0.159 ----- ----- ----- 0.052 RESID 16 (T): ----- -0.031 ----- ----- ----- 0.220 RESID 17 (P): ----- -0.147 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.146 RESID 19 (C): ----- -0.162 ----- ----- ----- -0.267 RESID 20 (T): ----- -0.120 ----- ----- ----- 0.232 RESID 21 (C): ----- 0.161 ----- ----- ----- -0.294 RESID 22 (S): ----- -0.525 ----- ----- ----- -0.611 RESID 23 (W): ----- -0.040 ----- ----- ----- 0.482 RESID 24 (W): ----- -0.456 ----- ----- ----- -0.294 RESID 25 (P): ----- -0.658 ----- ----- ----- ----- RESID 26 (V): ----- -0.445 ----- ----- ----- 0.920 RESID 27 (C): ----- -0.091 ----- ----- ----- -1.260 RESID 28 (T): ----- -0.140 ----- ----- ----- 0.373 RESID 29 (R): ----- 0.146 ----- ----- ----- -0.174 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: 32 Average Difference: 0.095 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 25 Average Difference: 0.110 +/- 0.458 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.922 0.005 RESID 2 (L): H 7.598 7.598 7.984 -0.386 RESID 3 (P): HA 4.974 4.974 4.714 0.260 RESID 4 (V): HA 4.556 4.556 4.408 0.148 RESID 4 (V): H 7.947 7.947 8.113 -0.166 RESID 5 (C): HA 4.296 4.296 4.600 -0.304 RESID 5 (C): H 8.087 8.087 8.222 -0.135 RESID 6 (G): H 8.395 8.395 8.701 -0.306 RESID 7 (E): HA 4.666 4.666 4.794 -0.128 RESID 7 (E): H 6.931 6.931 7.939 -1.008 RESID 8 (T): HA 4.671 4.671 4.718 -0.047 RESID 8 (T): H 8.194 8.194 8.304 -0.110 RESID 9 (C): HA 4.825 4.825 4.907 -0.082 RESID 9 (C): H 8.527 8.527 8.709 -0.182 RESID 10 (V): HA 3.725 3.725 3.646 0.079 RESID 10 (V): H 8.494 8.494 8.509 -0.015 RESID 11 (G): H 8.571 8.571 8.486 0.085 RESID 12 (G): H 8.164 8.164 8.185 -0.021 RESID 13 (T): HA 4.607 4.607 4.581 0.026 RESID 13 (T): H 7.671 7.671 7.680 -0.009 RESID 14 (C): HA 4.602 4.602 4.835 -0.233 RESID 14 (C): H 8.397 8.397 8.838 -0.441 RESID 15 (N): HA 4.598 4.598 4.755 -0.157 RESID 15 (N): H 9.921 9.921 9.760 0.161 RESID 16 (T): HA 4.324 4.324 4.351 -0.027 RESID 16 (T): H 8.874 8.874 8.608 0.266 RESID 17 (P): HA 4.142 4.142 4.312 -0.170 RESID 18 (G): H 8.618 8.618 8.515 0.103 RESID 19 (C): HA 5.269 5.269 5.250 0.019 RESID 19 (C): H 7.795 7.795 7.975 -0.180 RESID 20 (T): HA 4.544 4.544 4.617 -0.073 RESID 20 (T): H 9.345 9.345 9.073 0.272 RESID 21 (C): HA 4.859 4.859 4.793 0.066 RESID 21 (C): H 8.850 8.850 9.030 -0.180 RESID 22 (S): HA 4.218 4.218 4.344 -0.126 RESID 22 (S): H 8.040 8.040 8.124 -0.084 RESID 23 (W): HA 4.817 4.817 4.946 -0.129 RESID 23 (W): H 7.989 7.989 7.522 0.467 RESID 24 (W): HA 4.076 4.076 4.627 -0.551 RESID 24 (W): H 8.101 8.101 8.520 -0.419 RESID 25 (P): HA 3.484 3.484 3.948 -0.464 RESID 26 (V): HA 3.820 3.820 4.195 -0.375 RESID 26 (V): H 9.062 9.062 8.140 0.922 RESID 27 (C): HA 4.859 4.859 5.175 -0.316 RESID 27 (C): H 7.324 7.324 8.323 -0.999 RESID 28 (T): HA 4.929 4.929 4.977 -0.048 RESID 28 (T): H 9.335 9.335 8.977 0.358 RESID 29 (R): HA 4.705 4.705 4.464 0.241 RESID 29 (R): H 8.645 8.645 8.926 -0.281 N HA C CA CB H RESID 3 (P): ----- 0.260 ----- ----- ----- ----- RESID 4 (V): ----- 0.148 ----- ----- ----- -0.166 RESID 5 (C): ----- -0.304 ----- ----- ----- -0.135 RESID 6 (G): ----- ----- ----- ----- ----- -0.306 RESID 7 (E): ----- -0.128 ----- ----- ----- -1.008 RESID 8 (T): ----- -0.047 ----- ----- ----- -0.110 RESID 9 (C): ----- -0.082 ----- ----- ----- -0.182 RESID 10 (V): ----- 0.079 ----- ----- ----- -0.015 RESID 11 (G): ----- ----- ----- ----- ----- 0.085 RESID 12 (G): ----- ----- ----- ----- ----- -0.021 RESID 13 (T): ----- 0.026 ----- ----- ----- -0.009 RESID 14 (C): ----- -0.233 ----- ----- ----- -0.441 RESID 15 (N): ----- -0.157 ----- ----- ----- 0.161 RESID 16 (T): ----- -0.027 ----- ----- ----- 0.266 RESID 17 (P): ----- -0.170 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.103 RESID 19 (C): ----- 0.019 ----- ----- ----- -0.180 RESID 20 (T): ----- -0.073 ----- ----- ----- 0.272 RESID 21 (C): ----- 0.066 ----- ----- ----- -0.180 RESID 22 (S): ----- -0.126 ----- ----- ----- -0.084 RESID 23 (W): ----- -0.129 ----- ----- ----- 0.467 RESID 24 (W): ----- -0.551 ----- ----- ----- -0.419 RESID 25 (P): ----- -0.464 ----- ----- ----- ----- RESID 26 (V): ----- -0.375 ----- ----- ----- 0.922 RESID 27 (C): ----- -0.316 ----- ----- ----- -0.999 RESID 28 (T): ----- -0.048 ----- ----- ----- 0.358 RESID 29 (R): ----- 0.241 ----- ----- ----- -0.281 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: 32 Average Difference: 0.055 +/- 0.218 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: 0.413 ppm Count: 25 Average Difference: 0.091 +/- 0.411 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.975 -0.048 RESID 2 (L): H 7.598 7.598 7.883 -0.285 RESID 3 (P): HA 4.974 4.974 4.969 0.005 RESID 4 (V): HA 4.556 4.556 4.461 0.095 RESID 4 (V): H 7.947 7.947 8.214 -0.267 RESID 5 (C): HA 4.296 4.296 4.828 -0.532 RESID 5 (C): H 8.087 8.087 8.260 -0.173 RESID 6 (G): H 8.395 8.395 8.677 -0.282 RESID 7 (E): HA 4.666 4.666 4.714 -0.048 RESID 7 (E): H 6.931 6.931 8.117 -1.186 RESID 8 (T): HA 4.671 4.671 4.913 -0.242 RESID 8 (T): H 8.194 8.194 8.205 -0.011 RESID 9 (C): HA 4.825 4.825 4.990 -0.165 RESID 9 (C): H 8.527 8.527 8.772 -0.245 RESID 10 (V): HA 3.725 3.725 3.789 -0.064 RESID 10 (V): H 8.494 8.494 8.501 -0.007 RESID 11 (G): H 8.571 8.571 8.545 0.026 RESID 12 (G): H 8.164 8.164 8.295 -0.131 RESID 13 (T): HA 4.607 4.607 4.587 0.020 RESID 13 (T): H 7.671 7.671 7.702 -0.031 RESID 14 (C): HA 4.602 4.602 4.746 -0.144 RESID 14 (C): H 8.397 8.397 8.878 -0.481 RESID 15 (N): HA 4.598 4.598 4.760 -0.162 RESID 15 (N): H 9.921 9.921 9.716 0.205 RESID 16 (T): HA 4.324 4.324 4.395 -0.071 RESID 16 (T): H 8.874 8.874 8.484 0.390 RESID 17 (P): HA 4.142 4.142 4.236 -0.094 RESID 18 (G): H 8.618 8.618 8.107 0.511 RESID 19 (C): HA 5.269 5.269 5.350 -0.081 RESID 19 (C): H 7.795 7.795 8.053 -0.258 RESID 20 (T): HA 4.544 4.544 4.641 -0.097 RESID 20 (T): H 9.345 9.345 8.898 0.447 RESID 21 (C): HA 4.859 4.859 4.790 0.069 RESID 21 (C): H 8.850 8.850 9.117 -0.267 RESID 22 (S): HA 4.218 4.218 4.387 -0.169 RESID 22 (S): H 8.040 8.040 8.306 -0.266 RESID 23 (W): HA 4.817 4.817 4.938 -0.121 RESID 23 (W): H 7.989 7.989 7.471 0.518 RESID 24 (W): HA 4.076 4.076 4.630 -0.554 RESID 24 (W): H 8.101 8.101 8.349 -0.248 RESID 25 (P): HA 3.484 3.484 4.095 -0.611 RESID 26 (V): HA 3.820 3.820 4.258 -0.438 RESID 26 (V): H 9.062 9.062 8.024 1.038 RESID 27 (C): HA 4.859 4.859 4.883 -0.024 RESID 27 (C): H 7.324 7.324 8.368 -1.044 RESID 28 (T): HA 4.929 4.929 5.192 -0.263 RESID 28 (T): H 9.335 9.335 9.006 0.329 RESID 29 (R): HA 4.705 4.705 4.403 0.302 RESID 29 (R): H 8.645 8.645 8.886 -0.241 N HA C CA CB H RESID 3 (P): ----- 0.005 ----- ----- ----- ----- RESID 4 (V): ----- 0.095 ----- ----- ----- -0.267 RESID 5 (C): ----- -0.532 ----- ----- ----- -0.173 RESID 6 (G): ----- ----- ----- ----- ----- -0.282 RESID 7 (E): ----- -0.048 ----- ----- ----- -1.186 RESID 8 (T): ----- -0.242 ----- ----- ----- -0.011 RESID 9 (C): ----- -0.165 ----- ----- ----- -0.245 RESID 10 (V): ----- -0.064 ----- ----- ----- -0.007 RESID 11 (G): ----- ----- ----- ----- ----- 0.026 RESID 12 (G): ----- ----- ----- ----- ----- -0.131 RESID 13 (T): ----- 0.020 ----- ----- ----- -0.031 RESID 14 (C): ----- -0.144 ----- ----- ----- -0.481 RESID 15 (N): ----- -0.162 ----- ----- ----- 0.205 RESID 16 (T): ----- -0.071 ----- ----- ----- 0.390 RESID 17 (P): ----- -0.094 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.511 RESID 19 (C): ----- -0.081 ----- ----- ----- -0.258 RESID 20 (T): ----- -0.097 ----- ----- ----- 0.447 RESID 21 (C): ----- 0.069 ----- ----- ----- -0.267 RESID 22 (S): ----- -0.169 ----- ----- ----- -0.266 RESID 23 (W): ----- -0.121 ----- ----- ----- 0.518 RESID 24 (W): ----- -0.554 ----- ----- ----- -0.248 RESID 25 (P): ----- -0.611 ----- ----- ----- ----- RESID 26 (V): ----- -0.438 ----- ----- ----- 1.038 RESID 27 (C): ----- -0.024 ----- ----- ----- -1.044 RESID 28 (T): ----- -0.263 ----- ----- ----- 0.329 RESID 29 (R): ----- 0.302 ----- ----- ----- -0.241 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 32 Average Difference: 0.092 +/- 0.228 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: 25 Average Difference: 0.078 +/- 0.472 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.738 0.189 RESID 2 (L): H 7.598 7.598 7.795 -0.197 RESID 3 (P): HA 4.974 4.974 4.706 0.268 RESID 4 (V): HA 4.556 4.556 4.433 0.123 RESID 4 (V): H 7.947 7.947 7.936 0.011 RESID 5 (C): HA 4.296 4.296 4.555 -0.259 RESID 5 (C): H 8.087 8.087 8.138 -0.051 RESID 6 (G): H 8.395 8.395 8.765 -0.370 RESID 7 (E): HA 4.666 4.666 4.776 -0.110 RESID 7 (E): H 6.931 6.931 8.104 -1.173 RESID 8 (T): HA 4.671 4.671 4.757 -0.086 RESID 8 (T): H 8.194 8.194 8.254 -0.060 RESID 9 (C): HA 4.825 4.825 4.943 -0.118 RESID 9 (C): H 8.527 8.527 8.730 -0.203 RESID 10 (V): HA 3.725 3.725 3.791 -0.066 RESID 10 (V): H 8.494 8.494 8.523 -0.029 RESID 11 (G): H 8.571 8.571 8.545 0.026 RESID 12 (G): H 8.164 8.164 8.076 0.088 RESID 13 (T): HA 4.607 4.607 4.586 0.021 RESID 13 (T): H 7.671 7.671 7.718 -0.047 RESID 14 (C): HA 4.602 4.602 4.885 -0.283 RESID 14 (C): H 8.397 8.397 8.981 -0.584 RESID 15 (N): HA 4.598 4.598 4.907 -0.309 RESID 15 (N): H 9.921 9.921 9.644 0.277 RESID 16 (T): HA 4.324 4.324 4.331 -0.007 RESID 16 (T): H 8.874 8.874 8.441 0.433 RESID 17 (P): HA 4.142 4.142 4.221 -0.079 RESID 18 (G): H 8.618 8.618 8.558 0.060 RESID 19 (C): HA 5.269 5.269 5.480 -0.211 RESID 19 (C): H 7.795 7.795 8.098 -0.303 RESID 20 (T): HA 4.544 4.544 4.646 -0.102 RESID 20 (T): H 9.345 9.345 9.126 0.219 RESID 21 (C): HA 4.859 4.859 4.815 0.044 RESID 21 (C): H 8.850 8.850 9.089 -0.239 RESID 22 (S): HA 4.218 4.218 4.673 -0.455 RESID 22 (S): H 8.040 8.040 8.382 -0.342 RESID 23 (W): HA 4.817 4.817 4.948 -0.131 RESID 23 (W): H 7.989 7.989 7.711 0.278 RESID 24 (W): HA 4.076 4.076 4.634 -0.558 RESID 24 (W): H 8.101 8.101 8.043 0.058 RESID 25 (P): HA 3.484 3.484 4.087 -0.603 RESID 26 (V): HA 3.820 3.820 4.267 -0.447 RESID 26 (V): H 9.062 9.062 8.191 0.871 RESID 27 (C): HA 4.859 4.859 4.981 -0.122 RESID 27 (C): H 7.324 7.324 8.378 -1.054 RESID 28 (T): HA 4.929 4.929 5.137 -0.208 RESID 28 (T): H 9.335 9.335 9.046 0.289 RESID 29 (R): HA 4.705 4.705 4.447 0.258 RESID 29 (R): H 8.645 8.645 8.696 -0.051 N HA C CA CB H RESID 3 (P): ----- 0.268 ----- ----- ----- ----- RESID 4 (V): ----- 0.123 ----- ----- ----- 0.011 RESID 5 (C): ----- -0.259 ----- ----- ----- -0.051 RESID 6 (G): ----- ----- ----- ----- ----- -0.370 RESID 7 (E): ----- -0.110 ----- ----- ----- -1.173 RESID 8 (T): ----- -0.086 ----- ----- ----- -0.060 RESID 9 (C): ----- -0.118 ----- ----- ----- -0.203 RESID 10 (V): ----- -0.066 ----- ----- ----- -0.029 RESID 11 (G): ----- ----- ----- ----- ----- 0.026 RESID 12 (G): ----- ----- ----- ----- ----- 0.088 RESID 13 (T): ----- 0.021 ----- ----- ----- -0.047 RESID 14 (C): ----- -0.283 ----- ----- ----- -0.584 RESID 15 (N): ----- -0.309 ----- ----- ----- 0.277 RESID 16 (T): ----- -0.007 ----- ----- ----- 0.433 RESID 17 (P): ----- -0.079 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.060 RESID 19 (C): ----- -0.211 ----- ----- ----- -0.303 RESID 20 (T): ----- -0.102 ----- ----- ----- 0.219 RESID 21 (C): ----- 0.044 ----- ----- ----- -0.239 RESID 22 (S): ----- -0.455 ----- ----- ----- -0.342 RESID 23 (W): ----- -0.131 ----- ----- ----- 0.278 RESID 24 (W): ----- -0.558 ----- ----- ----- 0.058 RESID 25 (P): ----- -0.603 ----- ----- ----- ----- RESID 26 (V): ----- -0.447 ----- ----- ----- 0.871 RESID 27 (C): ----- -0.122 ----- ----- ----- -1.054 RESID 28 (T): ----- -0.208 ----- ----- ----- 0.289 RESID 29 (R): ----- 0.258 ----- ----- ----- -0.051 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 32 Average Difference: 0.089 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 25 Average Difference: 0.084 +/- 0.428 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.845 0.082 RESID 2 (L): H 7.598 7.598 7.856 -0.258 RESID 3 (P): HA 4.974 4.974 4.831 0.143 RESID 4 (V): HA 4.556 4.556 4.438 0.118 RESID 4 (V): H 7.947 7.947 7.993 -0.046 RESID 5 (C): HA 4.296 4.296 4.553 -0.257 RESID 5 (C): H 8.087 8.087 8.138 -0.051 RESID 6 (G): H 8.395 8.395 8.698 -0.303 RESID 7 (E): HA 4.666 4.666 4.759 -0.093 RESID 7 (E): H 6.931 6.931 8.082 -1.151 RESID 8 (T): HA 4.671 4.671 4.752 -0.081 RESID 8 (T): H 8.194 8.194 8.201 -0.007 RESID 9 (C): HA 4.825 4.825 4.947 -0.122 RESID 9 (C): H 8.527 8.527 8.782 -0.255 RESID 10 (V): HA 3.725 3.725 3.753 -0.028 RESID 10 (V): H 8.494 8.494 8.556 -0.062 RESID 11 (G): H 8.571 8.571 8.546 0.025 RESID 12 (G): H 8.164 8.164 8.068 0.096 RESID 13 (T): HA 4.607 4.607 4.589 0.018 RESID 13 (T): H 7.671 7.671 7.736 -0.065 RESID 14 (C): HA 4.602 4.602 4.868 -0.266 RESID 14 (C): H 8.397 8.397 8.908 -0.511 RESID 15 (N): HA 4.598 4.598 4.788 -0.190 RESID 15 (N): H 9.921 9.921 9.737 0.184 RESID 16 (T): HA 4.324 4.324 4.372 -0.048 RESID 16 (T): H 8.874 8.874 8.508 0.366 RESID 17 (P): HA 4.142 4.142 4.288 -0.146 RESID 18 (G): H 8.618 8.618 8.474 0.144 RESID 19 (C): HA 5.269 5.269 5.284 -0.015 RESID 19 (C): H 7.795 7.795 8.002 -0.207 RESID 20 (T): HA 4.544 4.544 4.693 -0.149 RESID 20 (T): H 9.345 9.345 9.019 0.326 RESID 21 (C): HA 4.859 4.859 4.884 -0.025 RESID 21 (C): H 8.850 8.850 9.135 -0.285 RESID 22 (S): HA 4.218 4.218 4.691 -0.473 RESID 22 (S): H 8.040 8.040 8.403 -0.363 RESID 23 (W): HA 4.817 4.817 4.862 -0.045 RESID 23 (W): H 7.989 7.989 7.852 0.137 RESID 24 (W): HA 4.076 4.076 4.575 -0.499 RESID 24 (W): H 8.101 8.101 7.835 0.266 RESID 25 (P): HA 3.484 3.484 3.965 -0.481 RESID 26 (V): HA 3.820 3.820 4.244 -0.424 RESID 26 (V): H 9.062 9.062 8.041 1.021 RESID 27 (C): HA 4.859 4.859 4.984 -0.125 RESID 27 (C): H 7.324 7.324 8.357 -1.033 RESID 28 (T): HA 4.929 4.929 5.090 -0.161 RESID 28 (T): H 9.335 9.335 9.027 0.308 RESID 29 (R): HA 4.705 4.705 4.306 0.399 RESID 29 (R): H 8.645 8.645 8.679 -0.034 N HA C CA CB H RESID 3 (P): ----- 0.143 ----- ----- ----- ----- RESID 4 (V): ----- 0.118 ----- ----- ----- -0.046 RESID 5 (C): ----- -0.257 ----- ----- ----- -0.051 RESID 6 (G): ----- ----- ----- ----- ----- -0.303 RESID 7 (E): ----- -0.093 ----- ----- ----- -1.151 RESID 8 (T): ----- -0.081 ----- ----- ----- -0.007 RESID 9 (C): ----- -0.122 ----- ----- ----- -0.255 RESID 10 (V): ----- -0.028 ----- ----- ----- -0.062 RESID 11 (G): ----- ----- ----- ----- ----- 0.025 RESID 12 (G): ----- ----- ----- ----- ----- 0.096 RESID 13 (T): ----- 0.018 ----- ----- ----- -0.065 RESID 14 (C): ----- -0.266 ----- ----- ----- -0.511 RESID 15 (N): ----- -0.190 ----- ----- ----- 0.184 RESID 16 (T): ----- -0.048 ----- ----- ----- 0.366 RESID 17 (P): ----- -0.146 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.144 RESID 19 (C): ----- -0.015 ----- ----- ----- -0.207 RESID 20 (T): ----- -0.149 ----- ----- ----- 0.326 RESID 21 (C): ----- -0.025 ----- ----- ----- -0.285 RESID 22 (S): ----- -0.473 ----- ----- ----- -0.363 RESID 23 (W): ----- -0.045 ----- ----- ----- 0.137 RESID 24 (W): ----- -0.499 ----- ----- ----- 0.266 RESID 25 (P): ----- -0.481 ----- ----- ----- ----- RESID 26 (V): ----- -0.424 ----- ----- ----- 1.021 RESID 27 (C): ----- -0.125 ----- ----- ----- -1.033 RESID 28 (T): ----- -0.161 ----- ----- ----- 0.308 RESID 29 (R): ----- 0.399 ----- ----- ----- -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: 0.233 ppm Count: 32 Average Difference: 0.071 +/- 0.226 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: 0.433 ppm Count: 25 Average Difference: 0.070 +/- 0.436 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.878 0.049 RESID 2 (L): H 7.598 7.598 7.932 -0.334 RESID 3 (P): HA 4.974 4.974 4.553 0.421 RESID 4 (V): HA 4.556 4.556 4.475 0.081 RESID 4 (V): H 7.947 7.947 8.027 -0.080 RESID 5 (C): HA 4.296 4.296 4.735 -0.439 RESID 5 (C): H 8.087 8.087 8.499 -0.412 RESID 6 (G): H 8.395 8.395 8.677 -0.282 RESID 7 (E): HA 4.666 4.666 4.661 0.005 RESID 7 (E): H 6.931 6.931 8.179 -1.248 RESID 8 (T): HA 4.671 4.671 4.735 -0.064 RESID 8 (T): H 8.194 8.194 8.117 0.077 RESID 9 (C): HA 4.825 4.825 4.963 -0.138 RESID 9 (C): H 8.527 8.527 8.652 -0.125 RESID 10 (V): HA 3.725 3.725 3.856 -0.131 RESID 10 (V): H 8.494 8.494 8.539 -0.045 RESID 11 (G): H 8.571 8.571 8.529 0.042 RESID 12 (G): H 8.164 8.164 8.312 -0.148 RESID 13 (T): HA 4.607 4.607 4.618 -0.011 RESID 13 (T): H 7.671 7.671 7.713 -0.042 RESID 14 (C): HA 4.602 4.602 4.853 -0.251 RESID 14 (C): H 8.397 8.397 8.864 -0.467 RESID 15 (N): HA 4.598 4.598 4.764 -0.166 RESID 15 (N): H 9.921 9.921 9.744 0.177 RESID 16 (T): HA 4.324 4.324 4.400 -0.076 RESID 16 (T): H 8.874 8.874 8.579 0.295 RESID 17 (P): HA 4.142 4.142 4.273 -0.131 RESID 18 (G): H 8.618 8.618 8.248 0.370 RESID 19 (C): HA 5.269 5.269 5.417 -0.148 RESID 19 (C): H 7.795 7.795 8.114 -0.319 RESID 20 (T): HA 4.544 4.544 4.637 -0.093 RESID 20 (T): H 9.345 9.345 9.041 0.304 RESID 21 (C): HA 4.859 4.859 4.739 0.120 RESID 21 (C): H 8.850 8.850 8.932 -0.082 RESID 22 (S): HA 4.218 4.218 4.105 0.113 RESID 22 (S): H 8.040 8.040 8.125 -0.085 RESID 23 (W): HA 4.817 4.817 4.943 -0.126 RESID 23 (W): H 7.989 7.989 7.341 0.648 RESID 24 (W): HA 4.076 4.076 4.726 -0.650 RESID 24 (W): H 8.101 8.101 8.797 -0.696 RESID 25 (P): HA 3.484 3.484 4.193 -0.709 RESID 26 (V): HA 3.820 3.820 4.262 -0.442 RESID 26 (V): H 9.062 9.062 8.287 0.775 RESID 27 (C): HA 4.859 4.859 5.177 -0.318 RESID 27 (C): H 7.324 7.324 8.463 -1.139 RESID 28 (T): HA 4.929 4.929 5.049 -0.120 RESID 28 (T): H 9.335 9.335 8.939 0.396 RESID 29 (R): HA 4.705 4.705 4.436 0.269 RESID 29 (R): H 8.645 8.645 8.709 -0.064 N HA C CA CB H RESID 3 (P): ----- 0.421 ----- ----- ----- ----- RESID 4 (V): ----- 0.081 ----- ----- ----- -0.080 RESID 5 (C): ----- -0.439 ----- ----- ----- -0.412 RESID 6 (G): ----- ----- ----- ----- ----- -0.282 RESID 7 (E): ----- 0.005 ----- ----- ----- -1.248 RESID 8 (T): ----- -0.064 ----- ----- ----- 0.077 RESID 9 (C): ----- -0.138 ----- ----- ----- -0.125 RESID 10 (V): ----- -0.131 ----- ----- ----- -0.045 RESID 11 (G): ----- ----- ----- ----- ----- 0.042 RESID 12 (G): ----- ----- ----- ----- ----- -0.148 RESID 13 (T): ----- -0.011 ----- ----- ----- -0.042 RESID 14 (C): ----- -0.251 ----- ----- ----- -0.467 RESID 15 (N): ----- -0.166 ----- ----- ----- 0.177 RESID 16 (T): ----- -0.076 ----- ----- ----- 0.295 RESID 17 (P): ----- -0.131 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.370 RESID 19 (C): ----- -0.148 ----- ----- ----- -0.319 RESID 20 (T): ----- -0.093 ----- ----- ----- 0.304 RESID 21 (C): ----- 0.120 ----- ----- ----- -0.082 RESID 22 (S): ----- 0.113 ----- ----- ----- -0.085 RESID 23 (W): ----- -0.126 ----- ----- ----- 0.648 RESID 24 (W): ----- -0.650 ----- ----- ----- -0.696 RESID 25 (P): ----- -0.709 ----- ----- ----- ----- RESID 26 (V): ----- -0.442 ----- ----- ----- 0.775 RESID 27 (C): ----- -0.318 ----- ----- ----- -1.139 RESID 28 (T): ----- -0.120 ----- ----- ----- 0.396 RESID 29 (R): ----- 0.269 ----- ----- ----- -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: 0.268 ppm Count: 32 Average Difference: 0.076 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 25 Average Difference: 0.099 +/- 0.473 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.878 0.049 RESID 2 (L): H 7.598 7.598 7.804 -0.206 RESID 3 (P): HA 4.974 4.974 4.902 0.072 RESID 4 (V): HA 4.556 4.556 4.447 0.109 RESID 4 (V): H 7.947 7.947 7.998 -0.051 RESID 5 (C): HA 4.296 4.296 4.527 -0.231 RESID 5 (C): H 8.087 8.087 8.299 -0.212 RESID 6 (G): H 8.395 8.395 8.712 -0.317 RESID 7 (E): HA 4.666 4.666 4.809 -0.142 RESID 7 (E): H 6.931 6.931 8.033 -1.102 RESID 8 (T): HA 4.671 4.671 4.750 -0.079 RESID 8 (T): H 8.194 8.194 8.256 -0.062 RESID 9 (C): HA 4.825 4.825 5.056 -0.231 RESID 9 (C): H 8.527 8.527 8.701 -0.174 RESID 10 (V): HA 3.725 3.725 3.816 -0.091 RESID 10 (V): H 8.494 8.494 8.554 -0.060 RESID 11 (G): H 8.571 8.571 8.630 -0.059 RESID 12 (G): H 8.164 8.164 8.283 -0.119 RESID 13 (T): HA 4.607 4.607 4.664 -0.057 RESID 13 (T): H 7.671 7.671 7.726 -0.055 RESID 14 (C): HA 4.602 4.602 4.976 -0.374 RESID 14 (C): H 8.397 8.397 8.820 -0.423 RESID 15 (N): HA 4.598 4.598 4.799 -0.201 RESID 15 (N): H 9.921 9.921 9.754 0.167 RESID 16 (T): HA 4.324 4.324 4.348 -0.024 RESID 16 (T): H 8.874 8.874 8.331 0.543 RESID 17 (P): HA 4.142 4.142 4.260 -0.118 RESID 18 (G): H 8.618 8.618 8.593 0.025 RESID 19 (C): HA 5.269 5.269 5.446 -0.177 RESID 19 (C): H 7.795 7.795 8.106 -0.311 RESID 20 (T): HA 4.544 4.544 4.624 -0.080 RESID 20 (T): H 9.345 9.345 8.954 0.391 RESID 21 (C): HA 4.859 4.859 4.877 -0.018 RESID 21 (C): H 8.850 8.850 9.048 -0.198 RESID 22 (S): HA 4.218 4.218 4.433 -0.215 RESID 22 (S): H 8.040 8.040 8.923 -0.883 RESID 23 (W): HA 4.817 4.817 4.935 -0.118 RESID 23 (W): H 7.989 7.989 7.527 0.462 RESID 24 (W): HA 4.076 4.076 4.663 -0.587 RESID 24 (W): H 8.101 8.101 8.417 -0.316 RESID 25 (P): HA 3.484 3.484 4.316 -0.832 RESID 26 (V): HA 3.820 3.820 4.297 -0.477 RESID 26 (V): H 9.062 9.062 8.289 0.773 RESID 27 (C): HA 4.859 4.859 4.853 0.006 RESID 27 (C): H 7.324 7.324 8.483 -1.159 RESID 28 (T): HA 4.929 4.929 4.991 -0.062 RESID 28 (T): H 9.335 9.335 8.976 0.359 RESID 29 (R): HA 4.705 4.705 4.496 0.209 RESID 29 (R): H 8.645 8.645 8.749 -0.104 N HA C CA CB H RESID 3 (P): ----- 0.072 ----- ----- ----- ----- RESID 4 (V): ----- 0.109 ----- ----- ----- -0.051 RESID 5 (C): ----- -0.231 ----- ----- ----- -0.212 RESID 6 (G): ----- ----- ----- ----- ----- -0.317 RESID 7 (E): ----- -0.142 ----- ----- ----- -1.102 RESID 8 (T): ----- -0.079 ----- ----- ----- -0.062 RESID 9 (C): ----- -0.231 ----- ----- ----- -0.174 RESID 10 (V): ----- -0.091 ----- ----- ----- -0.060 RESID 11 (G): ----- ----- ----- ----- ----- -0.059 RESID 12 (G): ----- ----- ----- ----- ----- -0.119 RESID 13 (T): ----- -0.057 ----- ----- ----- -0.055 RESID 14 (C): ----- -0.374 ----- ----- ----- -0.423 RESID 15 (N): ----- -0.201 ----- ----- ----- 0.167 RESID 16 (T): ----- -0.024 ----- ----- ----- 0.543 RESID 17 (P): ----- -0.118 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.025 RESID 19 (C): ----- -0.177 ----- ----- ----- -0.311 RESID 20 (T): ----- -0.080 ----- ----- ----- 0.391 RESID 21 (C): ----- -0.018 ----- ----- ----- -0.198 RESID 22 (S): ----- -0.215 ----- ----- ----- -0.883 RESID 23 (W): ----- -0.118 ----- ----- ----- 0.462 RESID 24 (W): ----- -0.587 ----- ----- ----- -0.316 RESID 25 (P): ----- -0.832 ----- ----- ----- ----- RESID 26 (V): ----- -0.477 ----- ----- ----- 0.773 RESID 27 (C): ----- 0.006 ----- ----- ----- -1.159 RESID 28 (T): ----- -0.062 ----- ----- ----- 0.359 RESID 29 (R): ----- 0.209 ----- ----- ----- -0.104 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 32 Average Difference: 0.104 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.466 ppm Count: 25 Average Difference: 0.124 +/- 0.458 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.842 0.085 RESID 2 (L): H 7.598 7.598 7.830 -0.232 RESID 3 (P): HA 4.974 4.974 4.839 0.135 RESID 4 (V): HA 4.556 4.556 4.409 0.147 RESID 4 (V): H 7.947 7.947 8.120 -0.173 RESID 5 (C): HA 4.296 4.296 4.592 -0.296 RESID 5 (C): H 8.087 8.087 8.139 -0.052 RESID 6 (G): H 8.395 8.395 8.650 -0.255 RESID 7 (E): HA 4.666 4.666 4.730 -0.064 RESID 7 (E): H 6.931 6.931 8.106 -1.175 RESID 8 (T): HA 4.671 4.671 4.819 -0.148 RESID 8 (T): H 8.194 8.194 8.287 -0.093 RESID 9 (C): HA 4.825 4.825 4.925 -0.100 RESID 9 (C): H 8.527 8.527 8.685 -0.158 RESID 10 (V): HA 3.725 3.725 3.833 -0.108 RESID 10 (V): H 8.494 8.494 8.585 -0.091 RESID 11 (G): H 8.571 8.571 8.588 -0.017 RESID 12 (G): H 8.164 8.164 8.152 0.012 RESID 13 (T): HA 4.607 4.607 4.568 0.039 RESID 13 (T): H 7.671 7.671 7.673 -0.002 RESID 14 (C): HA 4.602 4.602 4.692 -0.090 RESID 14 (C): H 8.397 8.397 9.009 -0.612 RESID 15 (N): HA 4.598 4.598 4.718 -0.120 RESID 15 (N): H 9.921 9.921 9.649 0.272 RESID 16 (T): HA 4.324 4.324 4.397 -0.073 RESID 16 (T): H 8.874 8.874 8.643 0.231 RESID 17 (P): HA 4.142 4.142 4.296 -0.154 RESID 18 (G): H 8.618 8.618 8.239 0.379 RESID 19 (C): HA 5.269 5.269 5.257 0.012 RESID 19 (C): H 7.795 7.795 8.081 -0.286 RESID 20 (T): HA 4.544 4.544 4.658 -0.114 RESID 20 (T): H 9.345 9.345 9.127 0.218 RESID 21 (C): HA 4.859 4.859 4.938 -0.079 RESID 21 (C): H 8.850 8.850 9.123 -0.273 RESID 22 (S): HA 4.218 4.218 4.666 -0.448 RESID 22 (S): H 8.040 8.040 9.029 -0.989 RESID 23 (W): HA 4.817 4.817 4.903 -0.086 RESID 23 (W): H 7.989 7.989 7.486 0.503 RESID 24 (W): HA 4.076 4.076 4.693 -0.617 RESID 24 (W): H 8.101 8.101 8.251 -0.150 RESID 25 (P): HA 3.484 3.484 4.123 -0.639 RESID 26 (V): HA 3.820 3.820 4.274 -0.454 RESID 26 (V): H 9.062 9.062 8.280 0.782 RESID 27 (C): HA 4.859 4.859 4.986 -0.127 RESID 27 (C): H 7.324 7.324 8.658 -1.334 RESID 28 (T): HA 4.929 4.929 5.037 -0.108 RESID 28 (T): H 9.335 9.335 9.098 0.237 RESID 29 (R): HA 4.705 4.705 4.426 0.279 RESID 29 (R): H 8.645 8.645 8.765 -0.120 N HA C CA CB H RESID 3 (P): ----- 0.135 ----- ----- ----- ----- RESID 4 (V): ----- 0.147 ----- ----- ----- -0.173 RESID 5 (C): ----- -0.296 ----- ----- ----- -0.052 RESID 6 (G): ----- ----- ----- ----- ----- -0.255 RESID 7 (E): ----- -0.064 ----- ----- ----- -1.175 RESID 8 (T): ----- -0.148 ----- ----- ----- -0.093 RESID 9 (C): ----- -0.100 ----- ----- ----- -0.158 RESID 10 (V): ----- -0.108 ----- ----- ----- -0.091 RESID 11 (G): ----- ----- ----- ----- ----- -0.017 RESID 12 (G): ----- ----- ----- ----- ----- 0.012 RESID 13 (T): ----- 0.039 ----- ----- ----- -0.002 RESID 14 (C): ----- -0.090 ----- ----- ----- -0.612 RESID 15 (N): ----- -0.120 ----- ----- ----- 0.272 RESID 16 (T): ----- -0.073 ----- ----- ----- 0.231 RESID 17 (P): ----- -0.154 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.379 RESID 19 (C): ----- 0.012 ----- ----- ----- -0.286 RESID 20 (T): ----- -0.114 ----- ----- ----- 0.218 RESID 21 (C): ----- -0.079 ----- ----- ----- -0.273 RESID 22 (S): ----- -0.448 ----- ----- ----- -0.989 RESID 23 (W): ----- -0.086 ----- ----- ----- 0.503 RESID 24 (W): ----- -0.617 ----- ----- ----- -0.150 RESID 25 (P): ----- -0.639 ----- ----- ----- ----- RESID 26 (V): ----- -0.454 ----- ----- ----- 0.782 RESID 27 (C): ----- -0.127 ----- ----- ----- -1.334 RESID 28 (T): ----- -0.108 ----- ----- ----- 0.237 RESID 29 (R): ----- 0.279 ----- ----- ----- -0.120 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: 32 Average Difference: 0.083 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.496 ppm Count: 25 Average Difference: 0.135 +/- 0.487 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.911 0.016 RESID 2 (L): H 7.598 7.598 7.964 -0.366 RESID 3 (P): HA 4.974 4.974 4.757 0.217 RESID 4 (V): HA 4.556 4.556 4.371 0.185 RESID 4 (V): H 7.947 7.947 8.120 -0.173 RESID 5 (C): HA 4.296 4.296 4.503 -0.207 RESID 5 (C): H 8.087 8.087 8.147 -0.060 RESID 6 (G): H 8.395 8.395 8.582 -0.187 RESID 7 (E): HA 4.666 4.666 4.719 -0.053 RESID 7 (E): H 6.931 6.931 7.975 -1.044 RESID 8 (T): HA 4.671 4.671 4.512 0.159 RESID 8 (T): H 8.194 8.194 8.228 -0.034 RESID 9 (C): HA 4.825 4.825 4.856 -0.031 RESID 9 (C): H 8.527 8.527 8.373 0.154 RESID 10 (V): HA 3.725 3.725 3.822 -0.097 RESID 10 (V): H 8.494 8.494 8.352 0.142 RESID 11 (G): H 8.571 8.571 8.489 0.082 RESID 12 (G): H 8.164 8.164 8.511 -0.347 RESID 13 (T): HA 4.607 4.607 4.567 0.040 RESID 13 (T): H 7.671 7.671 7.563 0.108 RESID 14 (C): HA 4.602 4.602 4.875 -0.273 RESID 14 (C): H 8.397 8.397 8.787 -0.390 RESID 15 (N): HA 4.598 4.598 4.731 -0.133 RESID 15 (N): H 9.921 9.921 9.835 0.086 RESID 16 (T): HA 4.324 4.324 4.317 0.007 RESID 16 (T): H 8.874 8.874 8.486 0.388 RESID 17 (P): HA 4.142 4.142 4.268 -0.126 RESID 18 (G): H 8.618 8.618 8.431 0.187 RESID 19 (C): HA 5.269 5.269 5.448 -0.179 RESID 19 (C): H 7.795 7.795 8.041 -0.246 RESID 20 (T): HA 4.544 4.544 4.656 -0.112 RESID 20 (T): H 9.345 9.345 9.038 0.307 RESID 21 (C): HA 4.859 4.859 4.867 -0.008 RESID 21 (C): H 8.850 8.850 8.949 -0.099 RESID 22 (S): HA 4.218 4.218 4.612 -0.394 RESID 22 (S): H 8.040 8.040 8.335 -0.295 RESID 23 (W): HA 4.817 4.817 5.061 -0.244 RESID 23 (W): H 7.989 7.989 7.429 0.560 RESID 24 (W): HA 4.076 4.076 4.608 -0.532 RESID 24 (W): H 8.101 8.101 8.749 -0.648 RESID 25 (P): HA 3.484 3.484 3.885 -0.401 RESID 26 (V): HA 3.820 3.820 4.113 -0.293 RESID 26 (V): H 9.062 9.062 7.648 1.414 RESID 27 (C): HA 4.859 4.859 4.986 -0.127 RESID 27 (C): H 7.324 7.324 8.058 -0.734 RESID 28 (T): HA 4.929 4.929 4.969 -0.040 RESID 28 (T): H 9.335 9.335 8.811 0.524 RESID 29 (R): HA 4.705 4.705 4.427 0.278 RESID 29 (R): H 8.645 8.645 8.857 -0.212 N HA C CA CB H RESID 3 (P): ----- 0.217 ----- ----- ----- ----- RESID 4 (V): ----- 0.185 ----- ----- ----- -0.173 RESID 5 (C): ----- -0.207 ----- ----- ----- -0.060 RESID 6 (G): ----- ----- ----- ----- ----- -0.187 RESID 7 (E): ----- -0.053 ----- ----- ----- -1.044 RESID 8 (T): ----- 0.159 ----- ----- ----- -0.034 RESID 9 (C): ----- -0.031 ----- ----- ----- 0.154 RESID 10 (V): ----- -0.097 ----- ----- ----- 0.142 RESID 11 (G): ----- ----- ----- ----- ----- 0.082 RESID 12 (G): ----- ----- ----- ----- ----- -0.347 RESID 13 (T): ----- 0.040 ----- ----- ----- 0.108 RESID 14 (C): ----- -0.273 ----- ----- ----- -0.390 RESID 15 (N): ----- -0.133 ----- ----- ----- 0.086 RESID 16 (T): ----- 0.007 ----- ----- ----- 0.388 RESID 17 (P): ----- -0.126 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.187 RESID 19 (C): ----- -0.179 ----- ----- ----- -0.246 RESID 20 (T): ----- -0.112 ----- ----- ----- 0.307 RESID 21 (C): ----- -0.008 ----- ----- ----- -0.099 RESID 22 (S): ----- -0.394 ----- ----- ----- -0.295 RESID 23 (W): ----- -0.244 ----- ----- ----- 0.560 RESID 24 (W): ----- -0.532 ----- ----- ----- -0.648 RESID 25 (P): ----- -0.401 ----- ----- ----- ----- RESID 26 (V): ----- -0.293 ----- ----- ----- 1.414 RESID 27 (C): ----- -0.127 ----- ----- ----- -0.734 RESID 28 (T): ----- -0.040 ----- ----- ----- 0.524 RESID 29 (R): ----- 0.278 ----- ----- ----- -0.212 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: 32 Average Difference: 0.047 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 25 Average Difference: 0.035 +/- 0.484 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.889 0.038 RESID 2 (L): H 7.598 7.598 7.851 -0.253 RESID 3 (P): HA 4.974 4.974 4.842 0.132 RESID 4 (V): HA 4.556 4.556 4.422 0.134 RESID 4 (V): H 7.947 7.947 8.135 -0.188 RESID 5 (C): HA 4.296 4.296 4.564 -0.268 RESID 5 (C): H 8.087 8.087 8.294 -0.207 RESID 6 (G): H 8.395 8.395 8.689 -0.294 RESID 7 (E): HA 4.666 4.666 4.765 -0.099 RESID 7 (E): H 6.931 6.931 8.009 -1.078 RESID 8 (T): HA 4.671 4.671 4.688 -0.017 RESID 8 (T): H 8.194 8.194 8.249 -0.055 RESID 9 (C): HA 4.825 4.825 4.859 -0.034 RESID 9 (C): H 8.527 8.527 8.554 -0.027 RESID 10 (V): HA 3.725 3.725 3.747 -0.022 RESID 10 (V): H 8.494 8.494 8.276 0.218 RESID 11 (G): H 8.571 8.571 8.557 0.014 RESID 12 (G): H 8.164 8.164 8.145 0.019 RESID 13 (T): HA 4.607 4.607 4.674 -0.067 RESID 13 (T): H 7.671 7.671 7.778 -0.107 RESID 14 (C): HA 4.602 4.602 4.754 -0.152 RESID 14 (C): H 8.397 8.397 8.707 -0.310 RESID 15 (N): HA 4.598 4.598 4.667 -0.069 RESID 15 (N): H 9.921 9.921 9.651 0.270 RESID 16 (T): HA 4.324 4.324 4.353 -0.029 RESID 16 (T): H 8.874 8.874 8.639 0.235 RESID 17 (P): HA 4.142 4.142 4.290 -0.148 RESID 18 (G): H 8.618 8.618 8.484 0.134 RESID 19 (C): HA 5.269 5.269 5.379 -0.110 RESID 19 (C): H 7.795 7.795 7.971 -0.176 RESID 20 (T): HA 4.544 4.544 4.724 -0.180 RESID 20 (T): H 9.345 9.345 9.130 0.215 RESID 21 (C): HA 4.859 4.859 4.935 -0.076 RESID 21 (C): H 8.850 8.850 9.106 -0.256 RESID 22 (S): HA 4.218 4.218 4.621 -0.403 RESID 22 (S): H 8.040 8.040 8.364 -0.324 RESID 23 (W): HA 4.817 4.817 4.892 -0.075 RESID 23 (W): H 7.989 7.989 7.852 0.137 RESID 24 (W): HA 4.076 4.076 4.564 -0.488 RESID 24 (W): H 8.101 8.101 7.881 0.220 RESID 25 (P): HA 3.484 3.484 4.078 -0.594 RESID 26 (V): HA 3.820 3.820 4.195 -0.375 RESID 26 (V): H 9.062 9.062 8.113 0.949 RESID 27 (C): HA 4.859 4.859 5.004 -0.145 RESID 27 (C): H 7.324 7.324 8.354 -1.030 RESID 28 (T): HA 4.929 4.929 5.087 -0.158 RESID 28 (T): H 9.335 9.335 9.047 0.288 RESID 29 (R): HA 4.705 4.705 4.495 0.210 RESID 29 (R): H 8.645 8.645 8.759 -0.114 N HA C CA CB H RESID 3 (P): ----- 0.132 ----- ----- ----- ----- RESID 4 (V): ----- 0.134 ----- ----- ----- -0.188 RESID 5 (C): ----- -0.268 ----- ----- ----- -0.207 RESID 6 (G): ----- ----- ----- ----- ----- -0.294 RESID 7 (E): ----- -0.099 ----- ----- ----- -1.078 RESID 8 (T): ----- -0.017 ----- ----- ----- -0.055 RESID 9 (C): ----- -0.034 ----- ----- ----- -0.027 RESID 10 (V): ----- -0.022 ----- ----- ----- 0.218 RESID 11 (G): ----- ----- ----- ----- ----- 0.014 RESID 12 (G): ----- ----- ----- ----- ----- 0.019 RESID 13 (T): ----- -0.067 ----- ----- ----- -0.107 RESID 14 (C): ----- -0.152 ----- ----- ----- -0.310 RESID 15 (N): ----- -0.069 ----- ----- ----- 0.270 RESID 16 (T): ----- -0.029 ----- ----- ----- 0.235 RESID 17 (P): ----- -0.148 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.134 RESID 19 (C): ----- -0.110 ----- ----- ----- -0.176 RESID 20 (T): ----- -0.180 ----- ----- ----- 0.215 RESID 21 (C): ----- -0.076 ----- ----- ----- -0.256 RESID 22 (S): ----- -0.403 ----- ----- ----- -0.324 RESID 23 (W): ----- -0.075 ----- ----- ----- 0.137 RESID 24 (W): ----- -0.488 ----- ----- ----- 0.220 RESID 25 (P): ----- -0.594 ----- ----- ----- ----- RESID 26 (V): ----- -0.375 ----- ----- ----- 0.949 RESID 27 (C): ----- -0.145 ----- ----- ----- -1.030 RESID 28 (T): ----- -0.158 ----- ----- ----- 0.288 RESID 29 (R): ----- 0.210 ----- ----- ----- -0.114 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: 32 Average Difference: 0.068 +/- 0.218 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: 0.403 ppm Count: 25 Average Difference: 0.069 +/- 0.406 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.991 -0.064 RESID 2 (L): H 7.598 7.598 7.928 -0.330 RESID 3 (P): HA 4.974 4.974 4.714 0.260 RESID 4 (V): HA 4.556 4.556 4.433 0.123 RESID 4 (V): H 7.947 7.947 8.123 -0.176 RESID 5 (C): HA 4.296 4.296 4.509 -0.213 RESID 5 (C): H 8.087 8.087 8.210 -0.123 RESID 6 (G): H 8.395 8.395 8.770 -0.375 RESID 7 (E): HA 4.666 4.666 4.607 0.059 RESID 7 (E): H 6.931 6.931 8.085 -1.154 RESID 8 (T): HA 4.671 4.671 4.602 0.069 RESID 8 (T): H 8.194 8.194 8.162 0.032 RESID 9 (C): HA 4.825 4.825 5.011 -0.186 RESID 9 (C): H 8.527 8.527 8.619 -0.092 RESID 10 (V): HA 3.725 3.725 3.723 0.002 RESID 10 (V): H 8.494 8.494 8.347 0.147 RESID 11 (G): H 8.571 8.571 8.523 0.048 RESID 12 (G): H 8.164 8.164 8.244 -0.080 RESID 13 (T): HA 4.607 4.607 4.625 -0.018 RESID 13 (T): H 7.671 7.671 7.715 -0.044 RESID 14 (C): HA 4.602 4.602 4.850 -0.248 RESID 14 (C): H 8.397 8.397 8.891 -0.494 RESID 15 (N): HA 4.598 4.598 4.755 -0.157 RESID 15 (N): H 9.921 9.921 9.795 0.126 RESID 16 (T): HA 4.324 4.324 4.373 -0.049 RESID 16 (T): H 8.874 8.874 8.547 0.327 RESID 17 (P): HA 4.142 4.142 4.334 -0.192 RESID 18 (G): H 8.618 8.618 8.541 0.077 RESID 19 (C): HA 5.269 5.269 5.380 -0.111 RESID 19 (C): H 7.795 7.795 7.999 -0.204 RESID 20 (T): HA 4.544 4.544 4.592 -0.048 RESID 20 (T): H 9.345 9.345 9.030 0.315 RESID 21 (C): HA 4.859 4.859 4.801 0.058 RESID 21 (C): H 8.850 8.850 8.883 -0.033 RESID 22 (S): HA 4.218 4.218 4.457 -0.239 RESID 22 (S): H 8.040 8.040 8.140 -0.100 RESID 23 (W): HA 4.817 4.817 4.877 -0.060 RESID 23 (W): H 7.989 7.989 7.913 0.076 RESID 24 (W): HA 4.076 4.076 4.599 -0.523 RESID 24 (W): H 8.101 8.101 8.131 -0.030 RESID 25 (P): HA 3.484 3.484 4.201 -0.717 RESID 26 (V): HA 3.820 3.820 4.263 -0.443 RESID 26 (V): H 9.062 9.062 8.331 0.731 RESID 27 (C): HA 4.859 4.859 5.177 -0.318 RESID 27 (C): H 7.324 7.324 8.488 -1.164 RESID 28 (T): HA 4.929 4.929 4.916 0.013 RESID 28 (T): H 9.335 9.335 9.054 0.281 RESID 29 (R): HA 4.705 4.705 4.672 0.033 RESID 29 (R): H 8.645 8.645 8.683 -0.038 N HA C CA CB H RESID 3 (P): ----- 0.260 ----- ----- ----- ----- RESID 4 (V): ----- 0.123 ----- ----- ----- -0.176 RESID 5 (C): ----- -0.213 ----- ----- ----- -0.123 RESID 6 (G): ----- ----- ----- ----- ----- -0.375 RESID 7 (E): ----- 0.059 ----- ----- ----- -1.154 RESID 8 (T): ----- 0.069 ----- ----- ----- 0.032 RESID 9 (C): ----- -0.186 ----- ----- ----- -0.092 RESID 10 (V): ----- 0.002 ----- ----- ----- 0.147 RESID 11 (G): ----- ----- ----- ----- ----- 0.048 RESID 12 (G): ----- ----- ----- ----- ----- -0.080 RESID 13 (T): ----- -0.018 ----- ----- ----- -0.044 RESID 14 (C): ----- -0.248 ----- ----- ----- -0.494 RESID 15 (N): ----- -0.157 ----- ----- ----- 0.126 RESID 16 (T): ----- -0.049 ----- ----- ----- 0.327 RESID 17 (P): ----- -0.192 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.077 RESID 19 (C): ----- -0.111 ----- ----- ----- -0.204 RESID 20 (T): ----- -0.048 ----- ----- ----- 0.315 RESID 21 (C): ----- 0.058 ----- ----- ----- -0.033 RESID 22 (S): ----- -0.239 ----- ----- ----- -0.100 RESID 23 (W): ----- -0.060 ----- ----- ----- 0.076 RESID 24 (W): ----- -0.523 ----- ----- ----- -0.030 RESID 25 (P): ----- -0.717 ----- ----- ----- ----- RESID 26 (V): ----- -0.443 ----- ----- ----- 0.731 RESID 27 (C): ----- -0.318 ----- ----- ----- -1.164 RESID 28 (T): ----- 0.013 ----- ----- ----- 0.281 RESID 29 (R): ----- 0.033 ----- ----- ----- -0.038 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: 32 Average Difference: 0.078 +/- 0.231 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: 0.408 ppm Count: 25 Average Difference: 0.091 +/- 0.406 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.882 0.045 RESID 2 (L): H 7.598 7.598 7.754 -0.156 RESID 3 (P): HA 4.974 4.974 4.799 0.175 RESID 4 (V): HA 4.556 4.556 4.446 0.110 RESID 4 (V): H 7.947 7.947 8.110 -0.163 RESID 5 (C): HA 4.296 4.296 4.653 -0.357 RESID 5 (C): H 8.087 8.087 8.607 -0.520 RESID 6 (G): H 8.395 8.395 8.671 -0.276 RESID 7 (E): HA 4.666 4.666 4.607 0.059 RESID 7 (E): H 6.931 6.931 7.926 -0.995 RESID 8 (T): HA 4.671 4.671 4.639 0.032 RESID 8 (T): H 8.194 8.194 8.137 0.057 RESID 9 (C): HA 4.825 4.825 4.937 -0.112 RESID 9 (C): H 8.527 8.527 8.668 -0.141 RESID 10 (V): HA 3.725 3.725 3.702 0.023 RESID 10 (V): H 8.494 8.494 8.456 0.038 RESID 11 (G): H 8.571 8.571 8.462 0.109 RESID 12 (G): H 8.164 8.164 8.296 -0.132 RESID 13 (T): HA 4.607 4.607 4.650 -0.043 RESID 13 (T): H 7.671 7.671 7.798 -0.127 RESID 14 (C): HA 4.602 4.602 4.820 -0.218 RESID 14 (C): H 8.397 8.397 8.866 -0.469 RESID 15 (N): HA 4.598 4.598 4.655 -0.057 RESID 15 (N): H 9.921 9.921 9.790 0.131 RESID 16 (T): HA 4.324 4.324 4.366 -0.042 RESID 16 (T): H 8.874 8.874 8.483 0.391 RESID 17 (P): HA 4.142 4.142 4.298 -0.156 RESID 18 (G): H 8.618 8.618 8.425 0.193 RESID 19 (C): HA 5.269 5.269 5.547 -0.278 RESID 19 (C): H 7.795 7.795 7.949 -0.154 RESID 20 (T): HA 4.544 4.544 4.662 -0.118 RESID 20 (T): H 9.345 9.345 8.972 0.373 RESID 21 (C): HA 4.859 4.859 4.867 -0.008 RESID 21 (C): H 8.850 8.850 9.041 -0.191 RESID 22 (S): HA 4.218 4.218 4.431 -0.213 RESID 22 (S): H 8.040 8.040 8.365 -0.325 RESID 23 (W): HA 4.817 4.817 4.908 -0.091 RESID 23 (W): H 7.989 7.989 7.546 0.443 RESID 24 (W): HA 4.076 4.076 4.541 -0.465 RESID 24 (W): H 8.101 8.101 8.366 -0.265 RESID 25 (P): HA 3.484 3.484 3.920 -0.436 RESID 26 (V): HA 3.820 3.820 4.310 -0.490 RESID 26 (V): H 9.062 9.062 8.185 0.877 RESID 27 (C): HA 4.859 4.859 4.962 -0.103 RESID 27 (C): H 7.324 7.324 8.304 -0.980 RESID 28 (T): HA 4.929 4.929 5.070 -0.141 RESID 28 (T): H 9.335 9.335 8.806 0.529 RESID 29 (R): HA 4.705 4.705 4.625 0.080 RESID 29 (R): H 8.645 8.645 8.794 -0.149 N HA C CA CB H RESID 3 (P): ----- 0.175 ----- ----- ----- ----- RESID 4 (V): ----- 0.110 ----- ----- ----- -0.163 RESID 5 (C): ----- -0.357 ----- ----- ----- -0.520 RESID 6 (G): ----- ----- ----- ----- ----- -0.276 RESID 7 (E): ----- 0.059 ----- ----- ----- -0.995 RESID 8 (T): ----- 0.032 ----- ----- ----- 0.057 RESID 9 (C): ----- -0.112 ----- ----- ----- -0.141 RESID 10 (V): ----- 0.023 ----- ----- ----- 0.038 RESID 11 (G): ----- ----- ----- ----- ----- 0.109 RESID 12 (G): ----- ----- ----- ----- ----- -0.132 RESID 13 (T): ----- -0.043 ----- ----- ----- -0.127 RESID 14 (C): ----- -0.218 ----- ----- ----- -0.469 RESID 15 (N): ----- -0.057 ----- ----- ----- 0.131 RESID 16 (T): ----- -0.042 ----- ----- ----- 0.391 RESID 17 (P): ----- -0.156 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.193 RESID 19 (C): ----- -0.278 ----- ----- ----- -0.154 RESID 20 (T): ----- -0.118 ----- ----- ----- 0.373 RESID 21 (C): ----- -0.008 ----- ----- ----- -0.191 RESID 22 (S): ----- -0.213 ----- ----- ----- -0.325 RESID 23 (W): ----- -0.091 ----- ----- ----- 0.443 RESID 24 (W): ----- -0.465 ----- ----- ----- -0.265 RESID 25 (P): ----- -0.436 ----- ----- ----- ----- RESID 26 (V): ----- -0.490 ----- ----- ----- 0.877 RESID 27 (C): ----- -0.103 ----- ----- ----- -0.980 RESID 28 (T): ----- -0.141 ----- ----- ----- 0.529 RESID 29 (R): ----- 0.080 ----- ----- ----- -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: 0.216 ppm Count: 32 Average Difference: 0.071 +/- 0.207 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: 25 Average Difference: 0.076 +/- 0.425 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.908 0.019 RESID 2 (L): H 7.598 7.598 8.036 -0.438 RESID 3 (P): HA 4.974 4.974 4.760 0.214 RESID 4 (V): HA 4.556 4.556 4.398 0.158 RESID 4 (V): H 7.947 7.947 8.002 -0.055 RESID 5 (C): HA 4.296 4.296 4.458 -0.162 RESID 5 (C): H 8.087 8.087 8.491 -0.404 RESID 6 (G): H 8.395 8.395 8.741 -0.346 RESID 7 (E): HA 4.666 4.666 4.654 0.012 RESID 7 (E): H 6.931 6.931 8.145 -1.214 RESID 8 (T): HA 4.671 4.671 4.716 -0.045 RESID 8 (T): H 8.194 8.194 8.085 0.109 RESID 9 (C): HA 4.825 4.825 5.005 -0.180 RESID 9 (C): H 8.527 8.527 8.780 -0.253 RESID 10 (V): HA 3.725 3.725 3.807 -0.082 RESID 10 (V): H 8.494 8.494 8.442 0.052 RESID 11 (G): H 8.571 8.571 8.498 0.073 RESID 12 (G): H 8.164 8.164 8.274 -0.110 RESID 13 (T): HA 4.607 4.607 4.595 0.012 RESID 13 (T): H 7.671 7.671 7.702 -0.031 RESID 14 (C): HA 4.602 4.602 4.676 -0.074 RESID 14 (C): H 8.397 8.397 8.808 -0.411 RESID 15 (N): HA 4.598 4.598 4.748 -0.150 RESID 15 (N): H 9.921 9.921 9.614 0.307 RESID 16 (T): HA 4.324 4.324 4.392 -0.068 RESID 16 (T): H 8.874 8.874 8.201 0.673 RESID 17 (P): HA 4.142 4.142 4.217 -0.075 RESID 18 (G): H 8.618 8.618 8.465 0.153 RESID 19 (C): HA 5.269 5.269 5.277 -0.008 RESID 19 (C): H 7.795 7.795 8.063 -0.268 RESID 20 (T): HA 4.544 4.544 4.639 -0.095 RESID 20 (T): H 9.345 9.345 9.055 0.290 RESID 21 (C): HA 4.859 4.859 4.807 0.052 RESID 21 (C): H 8.850 8.850 8.990 -0.140 RESID 22 (S): HA 4.218 4.218 4.452 -0.234 RESID 22 (S): H 8.040 8.040 8.291 -0.251 RESID 23 (W): HA 4.817 4.817 4.948 -0.131 RESID 23 (W): H 7.989 7.989 7.440 0.549 RESID 24 (W): HA 4.076 4.076 4.678 -0.602 RESID 24 (W): H 8.101 8.101 8.459 -0.358 RESID 25 (P): HA 3.484 3.484 4.218 -0.734 RESID 26 (V): HA 3.820 3.820 4.236 -0.416 RESID 26 (V): H 9.062 9.062 8.223 0.839 RESID 27 (C): HA 4.859 4.859 5.094 -0.235 RESID 27 (C): H 7.324 7.324 8.355 -1.031 RESID 28 (T): HA 4.929 4.929 5.036 -0.107 RESID 28 (T): H 9.335 9.335 8.869 0.466 RESID 29 (R): HA 4.705 4.705 4.618 0.087 RESID 29 (R): H 8.645 8.645 8.874 -0.229 N HA C CA CB H RESID 3 (P): ----- 0.214 ----- ----- ----- ----- RESID 4 (V): ----- 0.158 ----- ----- ----- -0.055 RESID 5 (C): ----- -0.162 ----- ----- ----- -0.404 RESID 6 (G): ----- ----- ----- ----- ----- -0.346 RESID 7 (E): ----- 0.012 ----- ----- ----- -1.214 RESID 8 (T): ----- -0.045 ----- ----- ----- 0.109 RESID 9 (C): ----- -0.180 ----- ----- ----- -0.253 RESID 10 (V): ----- -0.082 ----- ----- ----- 0.052 RESID 11 (G): ----- ----- ----- ----- ----- 0.073 RESID 12 (G): ----- ----- ----- ----- ----- -0.110 RESID 13 (T): ----- 0.012 ----- ----- ----- -0.031 RESID 14 (C): ----- -0.074 ----- ----- ----- -0.411 RESID 15 (N): ----- -0.150 ----- ----- ----- 0.307 RESID 16 (T): ----- -0.068 ----- ----- ----- 0.673 RESID 17 (P): ----- -0.075 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.153 RESID 19 (C): ----- -0.008 ----- ----- ----- -0.268 RESID 20 (T): ----- -0.095 ----- ----- ----- 0.290 RESID 21 (C): ----- 0.052 ----- ----- ----- -0.140 RESID 22 (S): ----- -0.234 ----- ----- ----- -0.251 RESID 23 (W): ----- -0.131 ----- ----- ----- 0.549 RESID 24 (W): ----- -0.602 ----- ----- ----- -0.358 RESID 25 (P): ----- -0.734 ----- ----- ----- ----- RESID 26 (V): ----- -0.416 ----- ----- ----- 0.839 RESID 27 (C): ----- -0.235 ----- ----- ----- -1.031 RESID 28 (T): ----- -0.107 ----- ----- ----- 0.466 RESID 29 (R): ----- 0.087 ----- ----- ----- -0.229 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 32 Average Difference: 0.073 +/- 0.227 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: 25 Average Difference: 0.081 +/- 0.471 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.880 0.047 RESID 2 (L): H 7.598 7.598 7.780 -0.182 RESID 3 (P): HA 4.974 4.974 4.740 0.234 RESID 4 (V): HA 4.556 4.556 4.406 0.150 RESID 4 (V): H 7.947 7.947 8.128 -0.181 RESID 5 (C): HA 4.296 4.296 4.631 -0.335 RESID 5 (C): H 8.087 8.087 8.427 -0.340 RESID 6 (G): H 8.395 8.395 8.768 -0.373 RESID 7 (E): HA 4.666 4.666 4.695 -0.029 RESID 7 (E): H 6.931 6.931 8.090 -1.159 RESID 8 (T): HA 4.671 4.671 4.670 0.001 RESID 8 (T): H 8.194 8.194 8.247 -0.053 RESID 9 (C): HA 4.825 4.825 4.870 -0.045 RESID 9 (C): H 8.527 8.527 8.544 -0.017 RESID 10 (V): HA 3.725 3.725 3.862 -0.137 RESID 10 (V): H 8.494 8.494 8.559 -0.065 RESID 11 (G): H 8.571 8.571 8.480 0.091 RESID 12 (G): H 8.164 8.164 8.273 -0.109 RESID 13 (T): HA 4.607 4.607 4.565 0.042 RESID 13 (T): H 7.671 7.671 7.695 -0.024 RESID 14 (C): HA 4.602 4.602 4.601 0.001 RESID 14 (C): H 8.397 8.397 8.764 -0.367 RESID 15 (N): HA 4.598 4.598 4.804 -0.206 RESID 15 (N): H 9.921 9.921 9.401 0.520 RESID 16 (T): HA 4.324 4.324 4.323 0.001 RESID 16 (T): H 8.874 8.874 8.603 0.271 RESID 17 (P): HA 4.142 4.142 4.231 -0.089 RESID 18 (G): H 8.618 8.618 8.313 0.305 RESID 19 (C): HA 5.269 5.269 5.343 -0.074 RESID 19 (C): H 7.795 7.795 8.029 -0.234 RESID 20 (T): HA 4.544 4.544 4.696 -0.152 RESID 20 (T): H 9.345 9.345 8.950 0.395 RESID 21 (C): HA 4.859 4.859 4.866 -0.007 RESID 21 (C): H 8.850 8.850 8.896 -0.046 RESID 22 (S): HA 4.218 4.218 4.438 -0.220 RESID 22 (S): H 8.040 8.040 8.239 -0.199 RESID 23 (W): HA 4.817 4.817 4.890 -0.073 RESID 23 (W): H 7.989 7.989 7.414 0.575 RESID 24 (W): HA 4.076 4.076 4.719 -0.643 RESID 24 (W): H 8.101 8.101 8.209 -0.108 RESID 25 (P): HA 3.484 3.484 3.862 -0.379 RESID 26 (V): HA 3.820 3.820 4.330 -0.510 RESID 26 (V): H 9.062 9.062 8.273 0.789 RESID 27 (C): HA 4.859 4.859 5.227 -0.368 RESID 27 (C): H 7.324 7.324 8.306 -0.982 RESID 28 (T): HA 4.929 4.929 5.037 -0.108 RESID 28 (T): H 9.335 9.335 8.823 0.512 RESID 29 (R): HA 4.705 4.705 4.486 0.219 RESID 29 (R): H 8.645 8.645 8.498 0.147 N HA C CA CB H RESID 3 (P): ----- 0.234 ----- ----- ----- ----- RESID 4 (V): ----- 0.150 ----- ----- ----- -0.181 RESID 5 (C): ----- -0.335 ----- ----- ----- -0.340 RESID 6 (G): ----- ----- ----- ----- ----- -0.373 RESID 7 (E): ----- -0.029 ----- ----- ----- -1.159 RESID 8 (T): ----- 0.001 ----- ----- ----- -0.053 RESID 9 (C): ----- -0.045 ----- ----- ----- -0.017 RESID 10 (V): ----- -0.137 ----- ----- ----- -0.065 RESID 11 (G): ----- ----- ----- ----- ----- 0.091 RESID 12 (G): ----- ----- ----- ----- ----- -0.109 RESID 13 (T): ----- 0.042 ----- ----- ----- -0.024 RESID 14 (C): ----- 0.001 ----- ----- ----- -0.367 RESID 15 (N): ----- -0.206 ----- ----- ----- 0.520 RESID 16 (T): ----- 0.001 ----- ----- ----- 0.271 RESID 17 (P): ----- -0.089 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.305 RESID 19 (C): ----- -0.074 ----- ----- ----- -0.234 RESID 20 (T): ----- -0.152 ----- ----- ----- 0.395 RESID 21 (C): ----- -0.007 ----- ----- ----- -0.046 RESID 22 (S): ----- -0.220 ----- ----- ----- -0.199 RESID 23 (W): ----- -0.073 ----- ----- ----- 0.575 RESID 24 (W): ----- -0.643 ----- ----- ----- -0.108 RESID 25 (P): ----- -0.379 ----- ----- ----- ----- RESID 26 (V): ----- -0.510 ----- ----- ----- 0.789 RESID 27 (C): ----- -0.368 ----- ----- ----- -0.982 RESID 28 (T): ----- -0.108 ----- ----- ----- 0.512 RESID 29 (R): ----- 0.219 ----- ----- ----- 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: 0.237 ppm Count: 32 Average Difference: 0.055 +/- 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: 0.435 ppm Count: 25 Average Difference: 0.033 +/- 0.443 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.927 4.927 4.861 0.066 RESID 2 (L): H 7.598 7.598 7.857 -0.259 RESID 3 (P): HA 4.974 4.974 4.514 0.460 RESID 4 (V): HA 4.556 4.556 4.366 0.190 RESID 4 (V): H 7.947 7.947 8.113 -0.166 RESID 5 (C): HA 4.296 4.296 4.562 -0.266 RESID 5 (C): H 8.087 8.087 8.194 -0.107 RESID 6 (G): H 8.395 8.395 8.697 -0.302 RESID 7 (E): HA 4.666 4.666 4.521 0.145 RESID 7 (E): H 6.931 6.931 8.031 -1.100 RESID 8 (T): HA 4.671 4.671 4.713 -0.042 RESID 8 (T): H 8.194 8.194 8.086 0.108 RESID 9 (C): HA 4.825 4.825 4.959 -0.134 RESID 9 (C): H 8.527 8.527 8.642 -0.115 RESID 10 (V): HA 3.725 3.725 3.684 0.041 RESID 10 (V): H 8.494 8.494 8.494 0.000 RESID 11 (G): H 8.571 8.571 8.464 0.107 RESID 12 (G): H 8.164 8.164 8.311 -0.147 RESID 13 (T): HA 4.607 4.607 4.584 0.023 RESID 13 (T): H 7.671 7.671 7.738 -0.067 RESID 14 (C): HA 4.602 4.602 4.907 -0.305 RESID 14 (C): H 8.397 8.397 8.868 -0.471 RESID 15 (N): HA 4.598 4.598 4.777 -0.179 RESID 15 (N): H 9.921 9.921 9.861 0.060 RESID 16 (T): HA 4.324 4.324 4.316 0.008 RESID 16 (T): H 8.874 8.874 8.529 0.345 RESID 17 (P): HA 4.142 4.142 4.333 -0.191 RESID 18 (G): H 8.618 8.618 8.545 0.073 RESID 19 (C): HA 5.269 5.269 5.170 0.099 RESID 19 (C): H 7.795 7.795 7.997 -0.202 RESID 20 (T): HA 4.544 4.544 4.647 -0.103 RESID 20 (T): H 9.345 9.345 9.154 0.191 RESID 21 (C): HA 4.859 4.859 4.901 -0.042 RESID 21 (C): H 8.850 8.850 9.059 -0.209 RESID 22 (S): HA 4.218 4.218 4.607 -0.389 RESID 22 (S): H 8.040 8.040 8.462 -0.422 RESID 23 (W): HA 4.817 4.817 4.914 -0.097 RESID 23 (W): H 7.989 7.989 7.591 0.398 RESID 24 (W): HA 4.076 4.076 4.697 -0.621 RESID 24 (W): H 8.101 8.101 8.333 -0.232 RESID 25 (P): HA 3.484 3.484 4.204 -0.720 RESID 26 (V): HA 3.820 3.820 4.349 -0.529 RESID 26 (V): H 9.062 9.062 8.501 0.561 RESID 27 (C): HA 4.859 4.859 5.184 -0.325 RESID 27 (C): H 7.324 7.324 8.427 -1.103 RESID 28 (T): HA 4.929 4.929 4.892 0.037 RESID 28 (T): H 9.335 9.335 9.101 0.234 RESID 29 (R): HA 4.705 4.705 4.389 0.316 RESID 29 (R): H 8.645 8.645 8.628 0.017 N HA C CA CB H RESID 3 (P): ----- 0.460 ----- ----- ----- ----- RESID 4 (V): ----- 0.190 ----- ----- ----- -0.166 RESID 5 (C): ----- -0.266 ----- ----- ----- -0.107 RESID 6 (G): ----- ----- ----- ----- ----- -0.302 RESID 7 (E): ----- 0.145 ----- ----- ----- -1.100 RESID 8 (T): ----- -0.042 ----- ----- ----- 0.108 RESID 9 (C): ----- -0.134 ----- ----- ----- -0.115 RESID 10 (V): ----- 0.041 ----- ----- ----- 0.000 RESID 11 (G): ----- ----- ----- ----- ----- 0.107 RESID 12 (G): ----- ----- ----- ----- ----- -0.147 RESID 13 (T): ----- 0.023 ----- ----- ----- -0.067 RESID 14 (C): ----- -0.305 ----- ----- ----- -0.471 RESID 15 (N): ----- -0.179 ----- ----- ----- 0.060 RESID 16 (T): ----- 0.008 ----- ----- ----- 0.345 RESID 17 (P): ----- -0.191 ----- ----- ----- ----- RESID 18 (G): ----- ----- ----- ----- ----- 0.073 RESID 19 (C): ----- 0.099 ----- ----- ----- -0.202 RESID 20 (T): ----- -0.103 ----- ----- ----- 0.191 RESID 21 (C): ----- -0.042 ----- ----- ----- -0.209 RESID 22 (S): ----- -0.389 ----- ----- ----- -0.422 RESID 23 (W): ----- -0.097 ----- ----- ----- 0.398 RESID 24 (W): ----- -0.621 ----- ----- ----- -0.232 RESID 25 (P): ----- -0.720 ----- ----- ----- ----- RESID 26 (V): ----- -0.529 ----- ----- ----- 0.561 RESID 27 (C): ----- -0.325 ----- ----- ----- -1.103 RESID 28 (T): ----- 0.037 ----- ----- ----- 0.234 RESID 29 (R): ----- 0.316 ----- ----- ----- 0.017 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 32 Average Difference: 0.055 +/- 0.281 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: 0.396 ppm Count: 25 Average Difference: 0.112 +/- 0.387 ppm