For BMRB entry 19476: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 45.141 -2.900 RESID 2 (G): H 8.945 8.945 8.684 0.261 RESID 3 (C): HA 4.497 4.497 4.798 -0.301 RESID 3 (C): CA 55.630 55.630 57.231 -1.601 RESID 3 (C): CB 39.502 39.502 27.410 12.092 RESID 3 (C): H 8.910 8.910 8.273 0.637 RESID 4 (C): HA 4.430 4.430 4.530 -0.101 RESID 4 (C): CA 53.092 53.092 59.621 -6.529 RESID 4 (C): CB 33.220 33.220 24.403 8.817 RESID 4 (C): H 8.773 8.773 8.409 0.364 RESID 5 (S): HA 4.518 4.518 4.440 0.078 RESID 5 (S): CA 55.783 55.783 58.431 -2.648 RESID 5 (S): CB 60.742 60.742 63.704 -2.962 RESID 5 (S): H 7.798 7.798 8.404 -0.606 RESID 6 (N): HA 5.295 5.295 5.029 0.266 RESID 6 (N): CA 47.068 47.068 52.555 -5.487 RESID 6 (N): CB 37.928 37.928 38.883 -0.955 RESID 6 (N): H 8.073 8.073 8.364 -0.291 RESID 7 (P): HA 4.117 4.117 4.456 -0.339 RESID 7 (P): CA 63.092 63.092 64.535 -1.443 RESID 7 (P): CB 29.278 29.278 32.029 -2.751 RESID 8 (A): HA 4.149 4.149 4.414 -0.265 RESID 8 (A): CA 51.882 51.882 53.339 -1.457 RESID 8 (A): CB 15.213 15.213 18.676 -3.463 RESID 8 (A): H 7.807 7.807 8.206 -0.399 RESID 9 (C): HA 4.395 4.395 4.364 0.031 RESID 9 (C): CA 58.098 58.098 60.381 -2.283 RESID 9 (C): CB 38.385 38.385 26.972 11.413 RESID 9 (C): H 8.114 8.114 7.993 0.121 RESID 10 (R): HA 3.997 3.997 4.147 -0.150 RESID 10 (R): CA 56.816 56.816 59.775 -2.958 RESID 10 (R): CB 27.550 27.550 30.094 -2.544 RESID 10 (R): H 8.855 8.855 7.764 1.091 RESID 11 (T): HA 3.891 3.891 4.215 -0.324 RESID 11 (T): CA 62.717 62.717 64.767 -2.050 RESID 11 (T): CB 66.074 66.074 68.651 -2.578 RESID 11 (T): H 7.934 7.934 7.795 0.139 RESID 12 (N): HA 4.604 4.604 4.685 -0.081 RESID 12 (N): CA 51.025 51.025 53.851 -2.826 RESID 12 (N): CB 36.578 36.578 39.871 -3.293 RESID 12 (N): H 7.538 7.538 7.735 -0.197 RESID 13 (H): HA 5.464 5.464 4.944 0.520 RESID 13 (H): CA 51.184 51.184 54.722 -3.538 RESID 13 (H): CB 25.713 25.713 28.977 -3.264 RESID 13 (H): H 7.818 7.818 8.296 -0.478 RESID 14 (P): HA 4.408 4.408 4.385 0.023 RESID 14 (P): CA 62.315 62.315 64.162 -1.847 RESID 14 (P): CB 28.367 28.367 31.933 -3.566 RESID 15 (E): HA 4.323 4.323 4.139 0.184 RESID 15 (E): CA 55.504 55.504 58.032 -2.528 RESID 15 (E): CB 24.356 24.356 28.599 -4.243 RESID 15 (E): H 9.729 9.729 8.297 1.432 RESID 16 (V): HA 4.234 4.234 4.024 0.210 RESID 16 (V): CA 60.416 60.416 62.725 -2.309 RESID 16 (V): CB 30.066 30.066 30.778 -0.712 RESID 16 (V): H 7.514 7.514 7.431 0.083 RESID 17 (C): HA 4.933 4.933 4.748 0.185 RESID 17 (C): CA 51.785 51.785 58.814 -7.029 RESID 17 (C): CB 36.608 36.608 29.027 7.581 RESID 17 (C): H 7.823 7.823 7.826 -0.003 N HA C CA CB H RESID 3 (C): ----- -0.301 ----- -1.601 12.092 0.637 RESID 4 (C): ----- -0.101 ----- -6.529 8.817 0.364 RESID 5 (S): ----- 0.078 ----- -2.648 -2.962 -0.606 RESID 6 (N): ----- 0.266 ----- -5.487 -0.955 -0.291 RESID 7 (P): ----- -0.339 ----- -1.443 -2.751 ----- RESID 8 (A): ----- -0.265 ----- -1.457 -3.463 -0.399 RESID 9 (C): ----- 0.031 ----- -2.283 11.413 0.121 RESID 10 (R): ----- -0.150 ----- -2.958 -2.544 1.091 RESID 11 (T): ----- -0.324 ----- -2.050 -2.578 0.139 RESID 12 (N): ----- -0.081 ----- -2.826 -3.293 -0.197 RESID 13 (H): ----- 0.520 ----- -3.538 -3.264 -0.478 RESID 14 (P): ----- 0.023 ----- -1.847 -3.566 ----- RESID 15 (E): ----- 0.184 ----- -2.528 -4.243 1.432 RESID 16 (V): ----- 0.210 ----- -2.309 -0.712 0.083 RESID 17 (C): ----- 0.185 ----- -7.029 7.581 -0.003 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 17 Average Difference: 0.039 +/- 0.254 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: 3.519 ppm Count: 16 Average Difference: 3.090 +/- 1.740 ppm DATA CS_STAT_INFO CB RMS: 5.812 ppm Count: 15 Average Difference: -0.638 +/- 5.980 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 14 Average Difference: -0.154 +/- 0.584 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 44.714 -2.473 RESID 2 (G): H 8.945 8.945 8.355 0.590 RESID 3 (C): HA 4.497 4.497 4.714 -0.217 RESID 3 (C): CA 55.630 55.630 58.408 -2.778 RESID 3 (C): CB 39.502 39.502 26.619 12.883 RESID 3 (C): H 8.910 8.910 8.430 0.480 RESID 4 (C): HA 4.430 4.430 4.489 -0.059 RESID 4 (C): CA 53.092 53.092 59.287 -6.195 RESID 4 (C): CB 33.220 33.220 24.591 8.629 RESID 4 (C): H 8.773 8.773 8.763 0.010 RESID 5 (S): HA 4.518 4.518 4.422 0.096 RESID 5 (S): CA 55.783 55.783 58.426 -2.643 RESID 5 (S): CB 60.742 60.742 63.656 -2.914 RESID 5 (S): H 7.798 7.798 8.106 -0.308 RESID 6 (N): HA 5.295 5.295 5.024 0.271 RESID 6 (N): CA 47.068 47.068 52.878 -5.810 RESID 6 (N): CB 37.928 37.928 38.410 -0.482 RESID 6 (N): H 8.073 8.073 8.295 -0.222 RESID 7 (P): HA 4.117 4.117 4.345 -0.228 RESID 7 (P): CA 63.092 63.092 65.374 -2.282 RESID 7 (P): CB 29.278 29.278 31.985 -2.707 RESID 8 (A): HA 4.149 4.149 4.392 -0.243 RESID 8 (A): CA 51.882 51.882 53.941 -2.059 RESID 8 (A): CB 15.213 15.213 18.339 -3.126 RESID 8 (A): H 7.807 7.807 8.316 -0.509 RESID 9 (C): HA 4.395 4.395 4.526 -0.131 RESID 9 (C): CA 58.098 58.098 59.856 -1.758 RESID 9 (C): CB 38.385 38.385 27.157 11.229 RESID 9 (C): H 8.114 8.114 8.015 0.099 RESID 10 (R): HA 3.997 3.997 3.884 0.113 RESID 10 (R): CA 56.816 56.816 59.593 -2.777 RESID 10 (R): CB 27.550 27.550 29.816 -2.266 RESID 10 (R): H 8.855 8.855 7.760 1.095 RESID 11 (T): HA 3.891 3.891 4.130 -0.239 RESID 11 (T): CA 62.717 62.717 64.732 -2.015 RESID 11 (T): CB 66.074 66.074 68.309 -2.235 RESID 11 (T): H 7.934 7.934 7.827 0.107 RESID 12 (N): HA 4.604 4.604 4.692 -0.088 RESID 12 (N): CA 51.025 51.025 53.521 -2.496 RESID 12 (N): CB 36.578 36.578 40.222 -3.644 RESID 12 (N): H 7.538 7.538 7.703 -0.165 RESID 13 (H): HA 5.464 5.464 5.042 0.422 RESID 13 (H): CA 51.184 51.184 53.901 -2.717 RESID 13 (H): CB 25.713 25.713 29.202 -3.489 RESID 13 (H): H 7.818 7.818 8.218 -0.400 RESID 14 (P): HA 4.408 4.408 4.238 0.170 RESID 14 (P): CA 62.315 62.315 64.304 -1.989 RESID 14 (P): CB 28.367 28.367 32.174 -3.807 RESID 15 (E): HA 4.323 4.323 4.090 0.233 RESID 15 (E): CA 55.504 55.504 58.482 -2.978 RESID 15 (E): CB 24.356 24.356 29.029 -4.673 RESID 15 (E): H 9.729 9.729 8.481 1.248 RESID 16 (V): HA 4.234 4.234 3.918 0.316 RESID 16 (V): CA 60.416 60.416 64.786 -4.370 RESID 16 (V): CB 30.066 30.066 32.096 -2.030 RESID 16 (V): H 7.514 7.514 7.467 0.047 RESID 17 (C): HA 4.933 4.933 4.587 0.346 RESID 17 (C): CA 51.785 51.785 59.160 -7.375 RESID 17 (C): CB 36.608 36.608 29.429 7.179 RESID 17 (C): H 7.823 7.823 7.744 0.079 N HA C CA CB H RESID 3 (C): ----- -0.217 ----- -2.778 12.883 0.480 RESID 4 (C): ----- -0.059 ----- -6.195 8.629 0.010 RESID 5 (S): ----- 0.096 ----- -2.643 -2.914 -0.308 RESID 6 (N): ----- 0.271 ----- -5.810 -0.482 -0.222 RESID 7 (P): ----- -0.228 ----- -2.282 -2.707 ----- RESID 8 (A): ----- -0.243 ----- -2.059 -3.126 -0.509 RESID 9 (C): ----- -0.131 ----- -1.758 11.229 0.099 RESID 10 (R): ----- 0.113 ----- -2.777 -2.266 1.095 RESID 11 (T): ----- -0.239 ----- -2.015 -2.235 0.107 RESID 12 (N): ----- -0.088 ----- -2.496 -3.644 -0.165 RESID 13 (H): ----- 0.422 ----- -2.717 -3.489 -0.400 RESID 14 (P): ----- 0.170 ----- -1.989 -3.807 ----- RESID 15 (E): ----- 0.233 ----- -2.978 -4.673 1.248 RESID 16 (V): ----- 0.316 ----- -4.370 -2.030 0.047 RESID 17 (C): ----- 0.346 ----- -7.375 7.179 0.079 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: 17 Average Difference: -0.014 +/- 0.244 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: 3.684 ppm Count: 16 Average Difference: 3.295 +/- 1.703 ppm DATA CS_STAT_INFO CB RMS: 5.887 ppm Count: 15 Average Difference: -0.570 +/- 6.065 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 14 Average Difference: -0.153 +/- 0.528 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 45.696 -3.455 RESID 2 (G): H 8.945 8.945 8.854 0.091 RESID 3 (C): HA 4.497 4.497 4.860 -0.363 RESID 3 (C): CA 55.630 55.630 57.046 -1.416 RESID 3 (C): CB 39.502 39.502 27.007 12.495 RESID 3 (C): H 8.910 8.910 8.257 0.653 RESID 4 (C): HA 4.430 4.430 4.522 -0.092 RESID 4 (C): CA 53.092 53.092 59.203 -6.111 RESID 4 (C): CB 33.220 33.220 24.580 8.640 RESID 4 (C): H 8.773 8.773 8.365 0.408 RESID 5 (S): HA 4.518 4.518 4.543 -0.025 RESID 5 (S): CA 55.783 55.783 58.507 -2.724 RESID 5 (S): CB 60.742 60.742 64.317 -3.575 RESID 5 (S): H 7.798 7.798 8.089 -0.291 RESID 6 (N): HA 5.295 5.295 5.115 0.180 RESID 6 (N): CA 47.068 47.068 51.942 -4.874 RESID 6 (N): CB 37.928 37.928 39.261 -1.333 RESID 6 (N): H 8.073 8.073 8.472 -0.399 RESID 7 (P): HA 4.117 4.117 4.267 -0.150 RESID 7 (P): CA 63.092 63.092 65.320 -2.228 RESID 7 (P): CB 29.278 29.278 31.920 -2.642 RESID 8 (A): HA 4.149 4.149 4.430 -0.281 RESID 8 (A): CA 51.882 51.882 54.133 -2.251 RESID 8 (A): CB 15.213 15.213 18.163 -2.950 RESID 8 (A): H 7.807 7.807 8.191 -0.384 RESID 9 (C): HA 4.395 4.395 4.442 -0.047 RESID 9 (C): CA 58.098 58.098 60.227 -2.130 RESID 9 (C): CB 38.385 38.385 26.960 11.425 RESID 9 (C): H 8.114 8.114 8.221 -0.107 RESID 10 (R): HA 3.997 3.997 3.974 0.023 RESID 10 (R): CA 56.816 56.816 59.594 -2.779 RESID 10 (R): CB 27.550 27.550 29.991 -2.441 RESID 10 (R): H 8.855 8.855 7.661 1.194 RESID 11 (T): HA 3.891 3.891 4.152 -0.261 RESID 11 (T): CA 62.717 62.717 64.829 -2.112 RESID 11 (T): CB 66.074 66.074 68.667 -2.593 RESID 11 (T): H 7.934 7.934 7.893 0.041 RESID 12 (N): HA 4.604 4.604 4.770 -0.166 RESID 12 (N): CA 51.025 51.025 53.822 -2.797 RESID 12 (N): CB 36.578 36.578 39.777 -3.199 RESID 12 (N): H 7.538 7.538 7.923 -0.385 RESID 13 (H): HA 5.464 5.464 5.017 0.447 RESID 13 (H): CA 51.184 51.184 54.001 -2.817 RESID 13 (H): CB 25.713 25.713 29.594 -3.881 RESID 13 (H): H 7.818 7.818 7.864 -0.046 RESID 14 (P): HA 4.408 4.408 4.338 0.070 RESID 14 (P): CA 62.315 62.315 63.768 -1.453 RESID 14 (P): CB 28.367 28.367 32.271 -3.904 RESID 15 (E): HA 4.323 4.323 4.142 0.181 RESID 15 (E): CA 55.504 55.504 58.569 -3.065 RESID 15 (E): CB 24.356 24.356 29.290 -4.934 RESID 15 (E): H 9.729 9.729 8.483 1.246 RESID 16 (V): HA 4.234 4.234 4.218 0.016 RESID 16 (V): CA 60.416 60.416 62.526 -2.110 RESID 16 (V): CB 30.066 30.066 31.160 -1.094 RESID 16 (V): H 7.514 7.514 7.587 -0.073 RESID 17 (C): HA 4.933 4.933 4.754 0.179 RESID 17 (C): CA 51.785 51.785 59.443 -7.658 RESID 17 (C): CB 36.608 36.608 29.743 6.865 RESID 17 (C): H 7.823 7.823 7.801 0.022 N HA C CA CB H RESID 3 (C): ----- -0.363 ----- -1.416 12.495 0.653 RESID 4 (C): ----- -0.092 ----- -6.111 8.640 0.408 RESID 5 (S): ----- -0.025 ----- -2.724 -3.575 -0.291 RESID 6 (N): ----- 0.180 ----- -4.874 -1.333 -0.399 RESID 7 (P): ----- -0.150 ----- -2.228 -2.642 ----- RESID 8 (A): ----- -0.281 ----- -2.251 -2.950 -0.384 RESID 9 (C): ----- -0.047 ----- -2.130 11.425 -0.107 RESID 10 (R): ----- 0.023 ----- -2.779 -2.441 1.194 RESID 11 (T): ----- -0.261 ----- -2.112 -2.593 0.041 RESID 12 (N): ----- -0.166 ----- -2.797 -3.199 -0.385 RESID 13 (H): ----- 0.447 ----- -2.817 -3.881 -0.046 RESID 14 (P): ----- 0.070 ----- -1.453 -3.904 ----- RESID 15 (E): ----- 0.181 ----- -3.065 -4.934 1.246 RESID 16 (V): ----- 0.016 ----- -2.110 -1.094 -0.073 RESID 17 (C): ----- 0.179 ----- -7.658 6.865 0.022 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 17 Average Difference: 0.037 +/- 0.206 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: 3.532 ppm Count: 16 Average Difference: 3.124 +/- 1.702 ppm DATA CS_STAT_INFO CB RMS: 5.873 ppm Count: 15 Average Difference: -0.459 +/- 6.061 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 14 Average Difference: -0.141 +/- 0.545 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 45.398 -3.157 RESID 2 (G): H 8.945 8.945 8.649 0.296 RESID 3 (C): HA 4.497 4.497 4.775 -0.278 RESID 3 (C): CA 55.630 55.630 58.034 -2.404 RESID 3 (C): CB 39.502 39.502 28.384 11.118 RESID 3 (C): H 8.910 8.910 8.313 0.597 RESID 4 (C): HA 4.430 4.430 4.490 -0.060 RESID 4 (C): CA 53.092 53.092 59.316 -6.224 RESID 4 (C): CB 33.220 33.220 24.647 8.573 RESID 4 (C): H 8.773 8.773 8.759 0.014 RESID 5 (S): HA 4.518 4.518 4.411 0.107 RESID 5 (S): CA 55.783 55.783 58.657 -2.874 RESID 5 (S): CB 60.742 60.742 63.634 -2.892 RESID 5 (S): H 7.798 7.798 8.378 -0.580 RESID 6 (N): HA 5.295 5.295 4.990 0.305 RESID 6 (N): CA 47.068 47.068 53.014 -5.946 RESID 6 (N): CB 37.928 37.928 39.147 -1.219 RESID 6 (N): H 8.073 8.073 8.461 -0.388 RESID 7 (P): HA 4.117 4.117 4.446 -0.329 RESID 7 (P): CA 63.092 63.092 64.430 -1.338 RESID 7 (P): CB 29.278 29.278 31.791 -2.513 RESID 8 (A): HA 4.149 4.149 4.451 -0.302 RESID 8 (A): CA 51.882 51.882 53.849 -1.967 RESID 8 (A): CB 15.213 15.213 18.387 -3.174 RESID 8 (A): H 7.807 7.807 8.017 -0.210 RESID 9 (C): HA 4.395 4.395 4.468 -0.073 RESID 9 (C): CA 58.098 58.098 60.198 -2.100 RESID 9 (C): CB 38.385 38.385 27.055 11.330 RESID 9 (C): H 8.114 8.114 8.201 -0.087 RESID 10 (R): HA 3.997 3.997 3.957 0.040 RESID 10 (R): CA 56.816 56.816 59.662 -2.846 RESID 10 (R): CB 27.550 27.550 30.040 -2.490 RESID 10 (R): H 8.855 8.855 7.811 1.044 RESID 11 (T): HA 3.891 3.891 4.137 -0.246 RESID 11 (T): CA 62.717 62.717 64.410 -1.693 RESID 11 (T): CB 66.074 66.074 68.505 -2.431 RESID 11 (T): H 7.934 7.934 7.821 0.113 RESID 12 (N): HA 4.604 4.604 4.725 -0.121 RESID 12 (N): CA 51.025 51.025 53.668 -2.643 RESID 12 (N): CB 36.578 36.578 39.755 -3.177 RESID 12 (N): H 7.538 7.538 7.843 -0.305 RESID 13 (H): HA 5.464 5.464 5.028 0.436 RESID 13 (H): CA 51.184 51.184 53.745 -2.561 RESID 13 (H): CB 25.713 25.713 29.438 -3.725 RESID 13 (H): H 7.818 7.818 8.123 -0.305 RESID 14 (P): HA 4.408 4.408 4.263 0.145 RESID 14 (P): CA 62.315 62.315 64.304 -1.989 RESID 14 (P): CB 28.367 28.367 32.279 -3.912 RESID 15 (E): HA 4.323 4.323 4.141 0.182 RESID 15 (E): CA 55.504 55.504 58.494 -2.990 RESID 15 (E): CB 24.356 24.356 29.113 -4.757 RESID 15 (E): H 9.729 9.729 8.300 1.429 RESID 16 (V): HA 4.234 4.234 3.846 0.388 RESID 16 (V): CA 60.416 60.416 64.922 -4.506 RESID 16 (V): CB 30.066 30.066 31.738 -1.672 RESID 16 (V): H 7.514 7.514 7.760 -0.246 RESID 17 (C): HA 4.933 4.933 4.350 0.583 RESID 17 (C): CA 51.785 51.785 59.734 -7.949 RESID 17 (C): CB 36.608 36.608 28.124 8.484 RESID 17 (C): H 7.823 7.823 7.340 0.483 N HA C CA CB H RESID 3 (C): ----- -0.278 ----- -2.404 11.118 0.597 RESID 4 (C): ----- -0.060 ----- -6.224 8.573 0.014 RESID 5 (S): ----- 0.107 ----- -2.874 -2.892 -0.580 RESID 6 (N): ----- 0.305 ----- -5.946 -1.219 -0.388 RESID 7 (P): ----- -0.329 ----- -1.338 -2.513 ----- RESID 8 (A): ----- -0.302 ----- -1.967 -3.174 -0.210 RESID 9 (C): ----- -0.073 ----- -2.100 11.330 -0.087 RESID 10 (R): ----- 0.040 ----- -2.846 -2.490 1.044 RESID 11 (T): ----- -0.246 ----- -1.693 -2.431 0.113 RESID 12 (N): ----- -0.121 ----- -2.643 -3.177 -0.305 RESID 13 (H): ----- 0.436 ----- -2.561 -3.725 -0.305 RESID 14 (P): ----- 0.145 ----- -1.989 -3.912 ----- RESID 15 (E): ----- 0.182 ----- -2.990 -4.757 1.429 RESID 16 (V): ----- 0.388 ----- -4.506 -1.672 -0.246 RESID 17 (C): ----- 0.583 ----- -7.949 8.484 0.483 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: 17 Average Difference: -0.034 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.784 ppm Count: 16 Average Difference: 3.324 +/- 1.867 ppm DATA CS_STAT_INFO CB RMS: 5.776 ppm Count: 15 Average Difference: -0.503 +/- 5.956 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 14 Average Difference: -0.133 +/- 0.579 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 44.895 -2.654 RESID 2 (G): H 8.945 8.945 8.359 0.586 RESID 3 (C): HA 4.497 4.497 4.706 -0.209 RESID 3 (C): CA 55.630 55.630 57.542 -1.912 RESID 3 (C): CB 39.502 39.502 26.801 12.701 RESID 3 (C): H 8.910 8.910 8.102 0.808 RESID 4 (C): HA 4.430 4.430 4.516 -0.086 RESID 4 (C): CA 53.092 53.092 58.975 -5.883 RESID 4 (C): CB 33.220 33.220 24.659 8.561 RESID 4 (C): H 8.773 8.773 8.203 0.570 RESID 5 (S): HA 4.518 4.518 4.523 -0.005 RESID 5 (S): CA 55.783 55.783 58.308 -2.525 RESID 5 (S): CB 60.742 60.742 64.125 -3.383 RESID 5 (S): H 7.798 7.798 8.003 -0.205 RESID 6 (N): HA 5.295 5.295 5.108 0.187 RESID 6 (N): CA 47.068 47.068 52.256 -5.188 RESID 6 (N): CB 37.928 37.928 38.959 -1.031 RESID 6 (N): H 8.073 8.073 8.568 -0.495 RESID 7 (P): HA 4.117 4.117 4.646 -0.529 RESID 7 (P): CA 63.092 63.092 63.159 -0.067 RESID 7 (P): CB 29.278 29.278 30.052 -0.774 RESID 8 (A): HA 4.149 4.149 4.423 -0.274 RESID 8 (A): CA 51.882 51.882 53.059 -1.177 RESID 8 (A): CB 15.213 15.213 19.487 -4.274 RESID 8 (A): H 7.807 7.807 8.294 -0.487 RESID 9 (C): HA 4.395 4.395 4.441 -0.046 RESID 9 (C): CA 58.098 58.098 60.451 -2.353 RESID 9 (C): CB 38.385 38.385 26.885 11.500 RESID 9 (C): H 8.114 8.114 8.075 0.039 RESID 10 (R): HA 3.997 3.997 3.979 0.018 RESID 10 (R): CA 56.816 56.816 59.851 -3.035 RESID 10 (R): CB 27.550 27.550 30.268 -2.718 RESID 10 (R): H 8.855 8.855 7.620 1.235 RESID 11 (T): HA 3.891 3.891 4.114 -0.223 RESID 11 (T): CA 62.717 62.717 64.952 -2.235 RESID 11 (T): CB 66.074 66.074 67.792 -1.718 RESID 11 (T): H 7.934 7.934 8.214 -0.280 RESID 12 (N): HA 4.604 4.604 4.750 -0.146 RESID 12 (N): CA 51.025 51.025 53.535 -2.510 RESID 12 (N): CB 36.578 36.578 40.677 -4.099 RESID 12 (N): H 7.538 7.538 7.727 -0.189 RESID 13 (H): HA 5.464 5.464 5.016 0.448 RESID 13 (H): CA 51.184 51.184 54.457 -3.273 RESID 13 (H): CB 25.713 25.713 29.067 -3.354 RESID 13 (H): H 7.818 7.818 8.342 -0.524 RESID 14 (P): HA 4.408 4.408 4.279 0.129 RESID 14 (P): CA 62.315 62.315 64.379 -2.064 RESID 14 (P): CB 28.367 28.367 32.160 -3.793 RESID 15 (E): HA 4.323 4.323 4.122 0.201 RESID 15 (E): CA 55.504 55.504 57.908 -2.404 RESID 15 (E): CB 24.356 24.356 28.459 -4.103 RESID 15 (E): H 9.729 9.729 8.496 1.233 RESID 16 (V): HA 4.234 4.234 3.815 0.419 RESID 16 (V): CA 60.416 60.416 64.447 -4.031 RESID 16 (V): CB 30.066 30.066 32.205 -2.139 RESID 16 (V): H 7.514 7.514 7.417 0.097 RESID 17 (C): HA 4.933 4.933 4.810 0.123 RESID 17 (C): CA 51.785 51.785 58.661 -6.876 RESID 17 (C): CB 36.608 36.608 30.781 5.827 RESID 17 (C): H 7.823 7.823 8.013 -0.190 N HA C CA CB H RESID 3 (C): ----- -0.209 ----- -1.912 12.701 0.808 RESID 4 (C): ----- -0.086 ----- -5.883 8.561 0.570 RESID 5 (S): ----- -0.005 ----- -2.525 -3.383 -0.205 RESID 6 (N): ----- 0.187 ----- -5.188 -1.031 -0.495 RESID 7 (P): ----- -0.529 ----- -0.067 -0.774 ----- RESID 8 (A): ----- -0.274 ----- -1.177 -4.274 -0.487 RESID 9 (C): ----- -0.046 ----- -2.353 11.500 0.039 RESID 10 (R): ----- 0.018 ----- -3.035 -2.718 1.235 RESID 11 (T): ----- -0.223 ----- -2.235 -1.718 -0.280 RESID 12 (N): ----- -0.146 ----- -2.510 -4.099 -0.189 RESID 13 (H): ----- 0.448 ----- -3.273 -3.354 -0.524 RESID 14 (P): ----- 0.129 ----- -2.064 -3.793 ----- RESID 15 (E): ----- 0.201 ----- -2.404 -4.103 1.233 RESID 16 (V): ----- 0.419 ----- -4.031 -2.139 0.097 RESID 17 (C): ----- 0.123 ----- -6.876 5.827 -0.190 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: 17 Average Difference: 0.009 +/- 0.247 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: 3.449 ppm Count: 16 Average Difference: 3.012 +/- 1.736 ppm DATA CS_STAT_INFO CB RMS: 5.810 ppm Count: 15 Average Difference: -0.480 +/- 5.993 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 14 Average Difference: -0.157 +/- 0.619 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 45.707 -3.466 RESID 2 (G): H 8.945 8.945 8.823 0.122 RESID 3 (C): HA 4.497 4.497 4.912 -0.415 RESID 3 (C): CA 55.630 55.630 56.899 -1.269 RESID 3 (C): CB 39.502 39.502 27.260 12.242 RESID 3 (C): H 8.910 8.910 8.108 0.802 RESID 4 (C): HA 4.430 4.430 4.467 -0.037 RESID 4 (C): CA 53.092 53.092 59.764 -6.672 RESID 4 (C): CB 33.220 33.220 24.363 8.857 RESID 4 (C): H 8.773 8.773 8.367 0.406 RESID 5 (S): HA 4.518 4.518 4.399 0.119 RESID 5 (S): CA 55.783 55.783 58.460 -2.677 RESID 5 (S): CB 60.742 60.742 63.700 -2.958 RESID 5 (S): H 7.798 7.798 8.616 -0.818 RESID 6 (N): HA 5.295 5.295 5.094 0.201 RESID 6 (N): CA 47.068 47.068 51.305 -4.237 RESID 6 (N): CB 37.928 37.928 38.769 -0.841 RESID 6 (N): H 8.073 8.073 8.279 -0.206 RESID 7 (P): HA 4.117 4.117 4.569 -0.452 RESID 7 (P): CA 63.092 63.092 63.142 -0.050 RESID 7 (P): CB 29.278 29.278 30.631 -1.353 RESID 8 (A): HA 4.149 4.149 4.390 -0.241 RESID 8 (A): CA 51.882 51.882 53.302 -1.420 RESID 8 (A): CB 15.213 15.213 19.597 -4.384 RESID 8 (A): H 7.807 7.807 8.121 -0.314 RESID 9 (C): HA 4.395 4.395 4.604 -0.209 RESID 9 (C): CA 58.098 58.098 60.035 -1.937 RESID 9 (C): CB 38.385 38.385 27.362 11.023 RESID 9 (C): H 8.114 8.114 8.002 0.112 RESID 10 (R): HA 3.997 3.997 3.933 0.064 RESID 10 (R): CA 56.816 56.816 59.813 -2.997 RESID 10 (R): CB 27.550 27.550 30.308 -2.758 RESID 10 (R): H 8.855 8.855 7.611 1.244 RESID 11 (T): HA 3.891 3.891 4.095 -0.204 RESID 11 (T): CA 62.717 62.717 65.465 -2.748 RESID 11 (T): CB 66.074 66.074 68.132 -2.058 RESID 11 (T): H 7.934 7.934 8.552 -0.618 RESID 12 (N): HA 4.604 4.604 4.822 -0.218 RESID 12 (N): CA 51.025 51.025 53.708 -2.683 RESID 12 (N): CB 36.578 36.578 39.937 -3.359 RESID 12 (N): H 7.538 7.538 7.886 -0.348 RESID 13 (H): HA 5.464 5.464 5.057 0.407 RESID 13 (H): CA 51.184 51.184 53.757 -2.573 RESID 13 (H): CB 25.713 25.713 29.247 -3.534 RESID 13 (H): H 7.818 7.818 8.167 -0.349 RESID 14 (P): HA 4.408 4.408 4.314 0.094 RESID 14 (P): CA 62.315 62.315 64.120 -1.805 RESID 14 (P): CB 28.367 28.367 32.194 -3.827 RESID 15 (E): HA 4.323 4.323 4.177 0.146 RESID 15 (E): CA 55.504 55.504 57.998 -2.494 RESID 15 (E): CB 24.356 24.356 28.990 -4.634 RESID 15 (E): H 9.729 9.729 8.315 1.414 RESID 16 (V): HA 4.234 4.234 4.069 0.165 RESID 16 (V): CA 60.416 60.416 63.177 -2.761 RESID 16 (V): CB 30.066 30.066 31.173 -1.107 RESID 16 (V): H 7.514 7.514 7.632 -0.118 RESID 17 (C): HA 4.933 4.933 4.652 0.281 RESID 17 (C): CA 51.785 51.785 58.828 -7.043 RESID 17 (C): CB 36.608 36.608 29.172 7.436 RESID 17 (C): H 7.823 7.823 7.643 0.180 N HA C CA CB H RESID 3 (C): ----- -0.415 ----- -1.269 12.242 0.802 RESID 4 (C): ----- -0.037 ----- -6.672 8.857 0.406 RESID 5 (S): ----- 0.119 ----- -2.677 -2.958 -0.818 RESID 6 (N): ----- 0.201 ----- -4.237 -0.841 -0.206 RESID 7 (P): ----- -0.452 ----- -0.050 -1.353 ----- RESID 8 (A): ----- -0.241 ----- -1.420 -4.384 -0.314 RESID 9 (C): ----- -0.209 ----- -1.937 11.023 0.112 RESID 10 (R): ----- 0.064 ----- -2.997 -2.758 1.244 RESID 11 (T): ----- -0.204 ----- -2.748 -2.058 -0.618 RESID 12 (N): ----- -0.218 ----- -2.683 -3.359 -0.348 RESID 13 (H): ----- 0.407 ----- -2.573 -3.534 -0.349 RESID 14 (P): ----- 0.094 ----- -1.805 -3.827 ----- RESID 15 (E): ----- 0.146 ----- -2.494 -4.634 1.414 RESID 16 (V): ----- 0.165 ----- -2.761 -1.107 -0.118 RESID 17 (C): ----- 0.281 ----- -7.043 7.436 0.180 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 17 Average Difference: 0.035 +/- 0.244 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: 3.410 ppm Count: 16 Average Difference: 2.927 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 5.823 ppm Count: 15 Average Difference: -0.583 +/- 5.997 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 14 Average Difference: -0.108 +/- 0.662 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 45.131 -2.890 RESID 2 (G): H 8.945 8.945 8.528 0.417 RESID 3 (C): HA 4.497 4.497 4.979 -0.482 RESID 3 (C): CA 55.630 55.630 57.227 -1.597 RESID 3 (C): CB 39.502 39.502 26.113 13.389 RESID 3 (C): H 8.910 8.910 7.786 1.124 RESID 4 (C): HA 4.430 4.430 4.832 -0.402 RESID 4 (C): CA 53.092 53.092 56.397 -3.305 RESID 4 (C): CB 33.220 33.220 26.293 6.927 RESID 4 (C): H 8.773 8.773 8.003 0.770 RESID 5 (S): HA 4.518 4.518 4.413 0.105 RESID 5 (S): CA 55.783 55.783 58.701 -2.918 RESID 5 (S): CB 60.742 60.742 63.430 -2.688 RESID 5 (S): H 7.798 7.798 8.568 -0.770 RESID 6 (N): HA 5.295 5.295 5.233 0.062 RESID 6 (N): CA 47.068 47.068 50.199 -3.131 RESID 6 (N): CB 37.928 37.928 39.974 -2.046 RESID 6 (N): H 8.073 8.073 8.098 -0.025 RESID 7 (P): HA 4.117 4.117 4.492 -0.375 RESID 7 (P): CA 63.092 63.092 63.605 -0.513 RESID 7 (P): CB 29.278 29.278 31.528 -2.250 RESID 8 (A): HA 4.149 4.149 4.300 -0.151 RESID 8 (A): CA 51.882 51.882 53.852 -1.970 RESID 8 (A): CB 15.213 15.213 18.905 -3.692 RESID 8 (A): H 7.807 7.807 7.958 -0.151 RESID 9 (C): HA 4.395 4.395 4.378 0.017 RESID 9 (C): CA 58.098 58.098 59.822 -1.724 RESID 9 (C): CB 38.385 38.385 26.348 12.037 RESID 9 (C): H 8.114 8.114 8.112 0.002 RESID 10 (R): HA 3.997 3.997 4.175 -0.178 RESID 10 (R): CA 56.816 56.816 59.456 -2.640 RESID 10 (R): CB 27.550 27.550 30.046 -2.496 RESID 10 (R): H 8.855 8.855 7.747 1.108 RESID 11 (T): HA 3.891 3.891 4.116 -0.225 RESID 11 (T): CA 62.717 62.717 64.472 -1.755 RESID 11 (T): CB 66.074 66.074 68.307 -2.233 RESID 11 (T): H 7.934 7.934 8.071 -0.137 RESID 12 (N): HA 4.604 4.604 4.604 0.000 RESID 12 (N): CA 51.025 51.025 53.780 -2.755 RESID 12 (N): CB 36.578 36.578 39.609 -3.031 RESID 12 (N): H 7.538 7.538 7.536 0.002 RESID 13 (H): HA 5.464 5.464 4.993 0.471 RESID 13 (H): CA 51.184 51.184 52.465 -1.282 RESID 13 (H): CB 25.713 25.713 27.830 -2.117 RESID 13 (H): H 7.818 7.818 7.660 0.158 RESID 14 (P): HA 4.408 4.408 4.617 -0.208 RESID 14 (P): CA 62.315 62.315 64.448 -2.132 RESID 14 (P): CB 28.367 28.367 32.506 -4.139 RESID 15 (E): HA 4.323 4.323 4.272 0.051 RESID 15 (E): CA 55.504 55.504 57.655 -2.151 RESID 15 (E): CB 24.356 24.356 29.462 -5.106 RESID 15 (E): H 9.729 9.729 8.772 0.957 RESID 16 (V): HA 4.234 4.234 3.843 0.391 RESID 16 (V): CA 60.416 60.416 64.476 -4.060 RESID 16 (V): CB 30.066 30.066 32.195 -2.129 RESID 16 (V): H 7.514 7.514 7.930 -0.416 RESID 17 (C): HA 4.933 4.933 4.511 0.422 RESID 17 (C): CA 51.785 51.785 58.894 -7.109 RESID 17 (C): CB 36.608 36.608 29.231 7.377 RESID 17 (C): H 7.823 7.823 7.921 -0.098 N HA C CA CB H RESID 3 (C): ----- -0.482 ----- -1.597 13.389 1.124 RESID 4 (C): ----- -0.402 ----- -3.305 6.927 0.770 RESID 5 (S): ----- 0.105 ----- -2.918 -2.688 -0.770 RESID 6 (N): ----- 0.062 ----- -3.131 -2.046 -0.025 RESID 7 (P): ----- -0.375 ----- -0.513 -2.250 ----- RESID 8 (A): ----- -0.151 ----- -1.970 -3.692 -0.151 RESID 9 (C): ----- 0.017 ----- -1.724 12.037 0.002 RESID 10 (R): ----- -0.178 ----- -2.640 -2.496 1.108 RESID 11 (T): ----- -0.225 ----- -1.755 -2.233 -0.137 RESID 12 (N): ----- 0.000 ----- -2.755 -3.031 0.002 RESID 13 (H): ----- 0.471 ----- -1.282 -2.117 0.158 RESID 14 (P): ----- -0.208 ----- -2.132 -4.139 ----- RESID 15 (E): ----- 0.051 ----- -2.151 -5.106 0.957 RESID 16 (V): ----- 0.391 ----- -4.060 -2.129 -0.416 RESID 17 (C): ----- 0.422 ----- -7.109 7.377 -0.098 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 17 Average Difference: 0.048 +/- 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: 2.987 ppm Count: 16 Average Difference: 2.621 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 5.940 ppm Count: 15 Average Difference: -0.520 +/- 6.125 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 14 Average Difference: -0.210 +/- 0.582 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 46.029 -3.788 RESID 2 (G): H 8.945 8.945 8.455 0.490 RESID 3 (C): HA 4.497 4.497 5.064 -0.567 RESID 3 (C): CA 55.630 55.630 57.147 -1.517 RESID 3 (C): CB 39.502 39.502 27.340 12.162 RESID 3 (C): H 8.910 8.910 7.922 0.988 RESID 4 (C): HA 4.430 4.430 4.541 -0.111 RESID 4 (C): CA 53.092 53.092 58.747 -5.655 RESID 4 (C): CB 33.220 33.220 24.809 8.411 RESID 4 (C): H 8.773 8.773 8.316 0.457 RESID 5 (S): HA 4.518 4.518 4.384 0.134 RESID 5 (S): CA 55.783 55.783 58.362 -2.579 RESID 5 (S): CB 60.742 60.742 63.612 -2.870 RESID 5 (S): H 7.798 7.798 8.740 -0.942 RESID 6 (N): HA 5.295 5.295 5.135 0.160 RESID 6 (N): CA 47.068 47.068 50.859 -3.792 RESID 6 (N): CB 37.928 37.928 40.624 -2.696 RESID 6 (N): H 8.073 8.073 8.076 -0.003 RESID 7 (P): HA 4.117 4.117 4.608 -0.491 RESID 7 (P): CA 63.092 63.092 63.700 -0.608 RESID 7 (P): CB 29.278 29.278 31.134 -1.855 RESID 8 (A): HA 4.149 4.149 4.338 -0.189 RESID 8 (A): CA 51.882 51.882 53.458 -1.576 RESID 8 (A): CB 15.213 15.213 18.775 -3.562 RESID 8 (A): H 7.807 7.807 8.228 -0.421 RESID 9 (C): HA 4.395 4.395 4.118 0.277 RESID 9 (C): CA 58.098 58.098 60.362 -2.264 RESID 9 (C): CB 38.385 38.385 26.141 12.244 RESID 9 (C): H 8.114 8.114 8.323 -0.209 RESID 10 (R): HA 3.997 3.997 3.985 0.012 RESID 10 (R): CA 56.816 56.816 59.638 -2.821 RESID 10 (R): CB 27.550 27.550 30.239 -2.689 RESID 10 (R): H 8.855 8.855 7.503 1.352 RESID 11 (T): HA 3.891 3.891 4.157 -0.266 RESID 11 (T): CA 62.717 62.717 64.962 -2.245 RESID 11 (T): CB 66.074 66.074 68.000 -1.926 RESID 11 (T): H 7.934 7.934 8.183 -0.249 RESID 12 (N): HA 4.604 4.604 4.672 -0.068 RESID 12 (N): CA 51.025 51.025 53.545 -2.520 RESID 12 (N): CB 36.578 36.578 40.302 -3.724 RESID 12 (N): H 7.538 7.538 7.517 0.021 RESID 13 (H): HA 5.464 5.464 5.117 0.347 RESID 13 (H): CA 51.184 51.184 52.295 -1.111 RESID 13 (H): CB 25.713 25.713 29.463 -3.750 RESID 13 (H): H 7.818 7.818 7.514 0.304 RESID 14 (P): HA 4.408 4.408 4.586 -0.178 RESID 14 (P): CA 62.315 62.315 64.376 -2.061 RESID 14 (P): CB 28.367 28.367 32.559 -4.192 RESID 15 (E): HA 4.323 4.323 4.170 0.153 RESID 15 (E): CA 55.504 55.504 58.536 -3.032 RESID 15 (E): CB 24.356 24.356 29.122 -4.766 RESID 15 (E): H 9.729 9.729 8.547 1.182 RESID 16 (V): HA 4.234 4.234 3.845 0.389 RESID 16 (V): CA 60.416 60.416 65.133 -4.717 RESID 16 (V): CB 30.066 30.066 32.048 -1.982 RESID 16 (V): H 7.514 7.514 7.924 -0.410 RESID 17 (C): HA 4.933 4.933 4.532 0.401 RESID 17 (C): CA 51.785 51.785 58.757 -6.972 RESID 17 (C): CB 36.608 36.608 28.792 7.816 RESID 17 (C): H 7.823 7.823 7.844 -0.021 N HA C CA CB H RESID 3 (C): ----- -0.567 ----- -1.517 12.162 0.988 RESID 4 (C): ----- -0.111 ----- -5.655 8.411 0.457 RESID 5 (S): ----- 0.134 ----- -2.579 -2.870 -0.942 RESID 6 (N): ----- 0.160 ----- -3.792 -2.696 -0.003 RESID 7 (P): ----- -0.491 ----- -0.608 -1.855 ----- RESID 8 (A): ----- -0.189 ----- -1.576 -3.562 -0.421 RESID 9 (C): ----- 0.277 ----- -2.264 12.244 -0.209 RESID 10 (R): ----- 0.012 ----- -2.821 -2.689 1.352 RESID 11 (T): ----- -0.266 ----- -2.245 -1.926 -0.249 RESID 12 (N): ----- -0.068 ----- -2.520 -3.724 0.021 RESID 13 (H): ----- 0.347 ----- -1.111 -3.750 0.304 RESID 14 (P): ----- -0.178 ----- -2.061 -4.192 ----- RESID 15 (E): ----- 0.153 ----- -3.032 -4.766 1.182 RESID 16 (V): ----- 0.389 ----- -4.717 -1.982 -0.410 RESID 17 (C): ----- 0.401 ----- -6.972 7.816 -0.021 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 17 Average Difference: 0.018 +/- 0.289 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: 3.377 ppm Count: 16 Average Difference: 2.954 +/- 1.692 ppm DATA CS_STAT_INFO CB RMS: 6.024 ppm Count: 15 Average Difference: -0.441 +/- 6.219 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 14 Average Difference: -0.181 +/- 0.657 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 44.944 -2.703 RESID 2 (G): H 8.945 8.945 8.317 0.628 RESID 3 (C): HA 4.497 4.497 4.819 -0.322 RESID 3 (C): CA 55.630 55.630 57.758 -2.127 RESID 3 (C): CB 39.502 39.502 26.902 12.600 RESID 3 (C): H 8.910 8.910 7.962 0.948 RESID 4 (C): HA 4.430 4.430 4.646 -0.216 RESID 4 (C): CA 53.092 53.092 57.709 -4.617 RESID 4 (C): CB 33.220 33.220 25.291 7.928 RESID 4 (C): H 8.773 8.773 7.904 0.869 RESID 5 (S): HA 4.518 4.518 4.373 0.145 RESID 5 (S): CA 55.783 55.783 59.366 -3.583 RESID 5 (S): CB 60.742 60.742 63.507 -2.765 RESID 5 (S): H 7.798 7.798 8.563 -0.765 RESID 6 (N): HA 5.295 5.295 5.262 0.033 RESID 6 (N): CA 47.068 47.068 50.591 -3.523 RESID 6 (N): CB 37.928 37.928 40.204 -2.276 RESID 6 (N): H 8.073 8.073 7.661 0.412 RESID 7 (P): HA 4.117 4.117 4.496 -0.379 RESID 7 (P): CA 63.092 63.092 64.706 -1.614 RESID 7 (P): CB 29.278 29.278 32.189 -2.911 RESID 8 (A): HA 4.149 4.149 4.345 -0.196 RESID 8 (A): CA 51.882 51.882 53.582 -1.700 RESID 8 (A): CB 15.213 15.213 18.714 -3.501 RESID 8 (A): H 7.807 7.807 7.893 -0.086 RESID 9 (C): HA 4.395 4.395 4.379 0.016 RESID 9 (C): CA 58.098 58.098 59.775 -1.677 RESID 9 (C): CB 38.385 38.385 27.118 11.267 RESID 9 (C): H 8.114 8.114 7.792 0.322 RESID 10 (R): HA 3.997 3.997 3.949 0.048 RESID 10 (R): CA 56.816 56.816 59.640 -2.824 RESID 10 (R): CB 27.550 27.550 29.919 -2.369 RESID 10 (R): H 8.855 8.855 7.770 1.085 RESID 11 (T): HA 3.891 3.891 4.038 -0.147 RESID 11 (T): CA 62.717 62.717 65.056 -2.339 RESID 11 (T): CB 66.074 66.074 68.408 -2.334 RESID 11 (T): H 7.934 7.934 7.846 0.088 RESID 12 (N): HA 4.604 4.604 4.562 0.042 RESID 12 (N): CA 51.025 51.025 53.744 -2.719 RESID 12 (N): CB 36.578 36.578 39.034 -2.456 RESID 12 (N): H 7.538 7.538 7.398 0.140 RESID 13 (H): HA 5.464 5.464 4.936 0.528 RESID 13 (H): CA 51.184 51.184 53.599 -2.415 RESID 13 (H): CB 25.713 25.713 27.904 -2.191 RESID 13 (H): H 7.818 7.818 7.687 0.131 RESID 14 (P): HA 4.408 4.408 4.626 -0.218 RESID 14 (P): CA 62.315 62.315 64.229 -1.914 RESID 14 (P): CB 28.367 28.367 32.404 -4.037 RESID 15 (E): HA 4.323 4.323 4.188 0.135 RESID 15 (E): CA 55.504 55.504 58.537 -3.033 RESID 15 (E): CB 24.356 24.356 28.996 -4.640 RESID 15 (E): H 9.729 9.729 8.741 0.988 RESID 16 (V): HA 4.234 4.234 3.844 0.390 RESID 16 (V): CA 60.416 60.416 65.173 -4.757 RESID 16 (V): CB 30.066 30.066 31.914 -1.848 RESID 16 (V): H 7.514 7.514 8.149 -0.635 RESID 17 (C): HA 4.933 4.933 4.524 0.409 RESID 17 (C): CA 51.785 51.785 58.580 -6.795 RESID 17 (C): CB 36.608 36.608 28.917 7.691 RESID 17 (C): H 7.823 7.823 7.904 -0.081 N HA C CA CB H RESID 3 (C): ----- -0.322 ----- -2.127 12.600 0.948 RESID 4 (C): ----- -0.216 ----- -4.617 7.928 0.869 RESID 5 (S): ----- 0.145 ----- -3.583 -2.765 -0.765 RESID 6 (N): ----- 0.033 ----- -3.523 -2.276 0.412 RESID 7 (P): ----- -0.379 ----- -1.614 -2.911 ----- RESID 8 (A): ----- -0.196 ----- -1.700 -3.501 -0.086 RESID 9 (C): ----- 0.016 ----- -1.677 11.267 0.322 RESID 10 (R): ----- 0.048 ----- -2.824 -2.369 1.085 RESID 11 (T): ----- -0.147 ----- -2.339 -2.334 0.088 RESID 12 (N): ----- 0.042 ----- -2.719 -2.456 0.140 RESID 13 (H): ----- 0.528 ----- -2.415 -2.191 0.131 RESID 14 (P): ----- -0.218 ----- -1.914 -4.037 ----- RESID 15 (E): ----- 0.135 ----- -3.033 -4.640 0.988 RESID 16 (V): ----- 0.390 ----- -4.757 -1.848 -0.635 RESID 17 (C): ----- 0.409 ----- -6.795 7.691 -0.081 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 17 Average Difference: -0.008 +/- 0.256 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: 3.308 ppm Count: 16 Average Difference: 3.021 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 5.799 ppm Count: 15 Average Difference: -0.544 +/- 5.976 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 14 Average Difference: -0.289 +/- 0.579 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 45.025 -2.784 RESID 2 (G): H 8.945 8.945 8.576 0.369 RESID 3 (C): HA 4.497 4.497 4.708 -0.211 RESID 3 (C): CA 55.630 55.630 57.124 -1.494 RESID 3 (C): CB 39.502 39.502 26.729 12.773 RESID 3 (C): H 8.910 8.910 8.072 0.838 RESID 4 (C): HA 4.430 4.430 4.524 -0.094 RESID 4 (C): CA 53.092 53.092 59.064 -5.972 RESID 4 (C): CB 33.220 33.220 24.641 8.579 RESID 4 (C): H 8.773 8.773 8.254 0.519 RESID 5 (S): HA 4.518 4.518 4.491 0.027 RESID 5 (S): CA 55.783 55.783 58.550 -2.767 RESID 5 (S): CB 60.742 60.742 63.969 -3.227 RESID 5 (S): H 7.798 7.798 8.376 -0.578 RESID 6 (N): HA 5.295 5.295 5.104 0.191 RESID 6 (N): CA 47.068 47.068 51.780 -4.712 RESID 6 (N): CB 37.928 37.928 39.048 -1.120 RESID 6 (N): H 8.073 8.073 8.423 -0.350 RESID 7 (P): HA 4.117 4.117 4.508 -0.391 RESID 7 (P): CA 63.092 63.092 63.105 -0.013 RESID 7 (P): CB 29.278 29.278 30.698 -1.420 RESID 8 (A): HA 4.149 4.149 4.383 -0.234 RESID 8 (A): CA 51.882 51.882 53.315 -1.433 RESID 8 (A): CB 15.213 15.213 19.619 -4.406 RESID 8 (A): H 7.807 7.807 8.059 -0.252 RESID 9 (C): HA 4.395 4.395 4.687 -0.292 RESID 9 (C): CA 58.098 58.098 59.610 -1.512 RESID 9 (C): CB 38.385 38.385 27.692 10.693 RESID 9 (C): H 8.114 8.114 7.894 0.220 RESID 10 (R): HA 3.997 3.997 4.035 -0.038 RESID 10 (R): CA 56.816 56.816 59.905 -3.089 RESID 10 (R): CB 27.550 27.550 30.366 -2.817 RESID 10 (R): H 8.855 8.855 7.657 1.198 RESID 11 (T): HA 3.891 3.891 4.171 -0.280 RESID 11 (T): CA 62.717 62.717 64.707 -1.990 RESID 11 (T): CB 66.074 66.074 67.816 -1.742 RESID 11 (T): H 7.934 7.934 8.152 -0.218 RESID 12 (N): HA 4.604 4.604 4.776 -0.172 RESID 12 (N): CA 51.025 51.025 53.388 -2.363 RESID 12 (N): CB 36.578 36.578 40.276 -3.698 RESID 12 (N): H 7.538 7.538 7.889 -0.351 RESID 13 (H): HA 5.464 5.464 4.986 0.478 RESID 13 (H): CA 51.184 51.184 54.379 -3.195 RESID 13 (H): CB 25.713 25.713 29.119 -3.405 RESID 13 (H): H 7.818 7.818 8.221 -0.403 RESID 14 (P): HA 4.408 4.408 4.309 0.099 RESID 14 (P): CA 62.315 62.315 64.067 -1.752 RESID 14 (P): CB 28.367 28.367 32.215 -3.848 RESID 15 (E): HA 4.323 4.323 4.121 0.202 RESID 15 (E): CA 55.504 55.504 57.933 -2.429 RESID 15 (E): CB 24.356 24.356 29.074 -4.718 RESID 15 (E): H 9.729 9.729 8.295 1.434 RESID 16 (V): HA 4.234 4.234 3.766 0.468 RESID 16 (V): CA 60.416 60.416 65.325 -4.909 RESID 16 (V): CB 30.066 30.066 31.865 -1.799 RESID 16 (V): H 7.514 7.514 7.779 -0.265 RESID 17 (C): HA 4.933 4.933 4.585 0.348 RESID 17 (C): CA 51.785 51.785 58.720 -6.935 RESID 17 (C): CB 36.608 36.608 28.268 8.340 RESID 17 (C): H 7.823 7.823 7.877 -0.054 N HA C CA CB H RESID 3 (C): ----- -0.211 ----- -1.494 12.773 0.838 RESID 4 (C): ----- -0.094 ----- -5.972 8.579 0.519 RESID 5 (S): ----- 0.027 ----- -2.767 -3.227 -0.578 RESID 6 (N): ----- 0.191 ----- -4.712 -1.120 -0.350 RESID 7 (P): ----- -0.391 ----- -0.013 -1.420 ----- RESID 8 (A): ----- -0.234 ----- -1.433 -4.406 -0.252 RESID 9 (C): ----- -0.292 ----- -1.512 10.693 0.220 RESID 10 (R): ----- -0.038 ----- -3.089 -2.817 1.198 RESID 11 (T): ----- -0.280 ----- -1.990 -1.742 -0.218 RESID 12 (N): ----- -0.172 ----- -2.363 -3.698 -0.351 RESID 13 (H): ----- 0.478 ----- -3.195 -3.405 -0.403 RESID 14 (P): ----- 0.099 ----- -1.752 -3.848 ----- RESID 15 (E): ----- 0.202 ----- -2.429 -4.718 1.434 RESID 16 (V): ----- 0.468 ----- -4.909 -1.799 -0.265 RESID 17 (C): ----- 0.348 ----- -6.935 8.340 -0.054 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 17 Average Difference: 0.024 +/- 0.278 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: 3.449 ppm Count: 16 Average Difference: 2.959 +/- 1.829 ppm DATA CS_STAT_INFO CB RMS: 5.946 ppm Count: 15 Average Difference: -0.546 +/- 6.129 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 14 Average Difference: -0.150 +/- 0.636 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 44.967 -2.726 RESID 2 (G): H 8.945 8.945 8.443 0.502 RESID 3 (C): HA 4.497 4.497 4.683 -0.186 RESID 3 (C): CA 55.630 55.630 57.980 -2.350 RESID 3 (C): CB 39.502 39.502 27.844 11.658 RESID 3 (C): H 8.910 8.910 7.996 0.914 RESID 4 (C): HA 4.430 4.430 4.577 -0.147 RESID 4 (C): CA 53.092 53.092 59.340 -6.248 RESID 4 (C): CB 33.220 33.220 24.479 8.741 RESID 4 (C): H 8.773 8.773 8.412 0.361 RESID 5 (S): HA 4.518 4.518 4.483 0.035 RESID 5 (S): CA 55.783 55.783 58.888 -3.105 RESID 5 (S): CB 60.742 60.742 63.607 -2.865 RESID 5 (S): H 7.798 7.798 8.168 -0.370 RESID 6 (N): HA 5.295 5.295 5.108 0.187 RESID 6 (N): CA 47.068 47.068 51.543 -4.475 RESID 6 (N): CB 37.928 37.928 38.292 -0.364 RESID 6 (N): H 8.073 8.073 8.606 -0.533 RESID 7 (P): HA 4.117 4.117 4.586 -0.469 RESID 7 (P): CA 63.092 63.092 63.397 -0.305 RESID 7 (P): CB 29.278 29.278 30.181 -0.903 RESID 8 (A): HA 4.149 4.149 4.360 -0.211 RESID 8 (A): CA 51.882 51.882 53.258 -1.376 RESID 8 (A): CB 15.213 15.213 19.564 -4.351 RESID 8 (A): H 7.807 7.807 8.080 -0.273 RESID 9 (C): HA 4.395 4.395 4.395 -0.000 RESID 9 (C): CA 58.098 58.098 60.381 -2.283 RESID 9 (C): CB 38.385 38.385 26.965 11.420 RESID 9 (C): H 8.114 8.114 8.140 -0.026 RESID 10 (R): HA 3.997 3.997 4.218 -0.221 RESID 10 (R): CA 56.816 56.816 59.719 -2.903 RESID 10 (R): CB 27.550 27.550 30.635 -3.085 RESID 10 (R): H 8.855 8.855 7.581 1.274 RESID 11 (T): HA 3.891 3.891 4.329 -0.438 RESID 11 (T): CA 62.717 62.717 63.714 -0.997 RESID 11 (T): CB 66.074 66.074 67.805 -1.730 RESID 11 (T): H 7.934 7.934 8.533 -0.599 RESID 12 (N): HA 4.604 4.604 4.839 -0.235 RESID 12 (N): CA 51.025 51.025 53.501 -2.476 RESID 12 (N): CB 36.578 36.578 40.070 -3.492 RESID 12 (N): H 7.538 7.538 7.649 -0.111 RESID 13 (H): HA 5.464 5.464 4.960 0.504 RESID 13 (H): CA 51.184 51.184 54.401 -3.217 RESID 13 (H): CB 25.713 25.713 28.745 -3.033 RESID 13 (H): H 7.818 7.818 8.413 -0.595 RESID 14 (P): HA 4.408 4.408 4.313 0.095 RESID 14 (P): CA 62.315 62.315 64.123 -1.808 RESID 14 (P): CB 28.367 28.367 32.120 -3.753 RESID 15 (E): HA 4.323 4.323 4.075 0.248 RESID 15 (E): CA 55.504 55.504 58.447 -2.943 RESID 15 (E): CB 24.356 24.356 29.035 -4.679 RESID 15 (E): H 9.729 9.729 8.246 1.483 RESID 16 (V): HA 4.234 4.234 3.726 0.508 RESID 16 (V): CA 60.416 60.416 64.666 -4.250 RESID 16 (V): CB 30.066 30.066 32.265 -2.199 RESID 16 (V): H 7.514 7.514 7.602 -0.088 RESID 17 (C): HA 4.933 4.933 4.712 0.221 RESID 17 (C): CA 51.785 51.785 57.733 -5.948 RESID 17 (C): CB 36.608 36.608 28.454 8.154 RESID 17 (C): H 7.823 7.823 7.770 0.053 N HA C CA CB H RESID 3 (C): ----- -0.186 ----- -2.350 11.658 0.914 RESID 4 (C): ----- -0.147 ----- -6.248 8.741 0.361 RESID 5 (S): ----- 0.035 ----- -3.105 -2.865 -0.370 RESID 6 (N): ----- 0.187 ----- -4.475 -0.364 -0.533 RESID 7 (P): ----- -0.469 ----- -0.305 -0.903 ----- RESID 8 (A): ----- -0.211 ----- -1.376 -4.351 -0.273 RESID 9 (C): ----- -0.000 ----- -2.283 11.420 -0.026 RESID 10 (R): ----- -0.221 ----- -2.903 -3.085 1.274 RESID 11 (T): ----- -0.438 ----- -0.997 -1.730 -0.599 RESID 12 (N): ----- -0.235 ----- -2.476 -3.492 -0.111 RESID 13 (H): ----- 0.504 ----- -3.217 -3.033 -0.595 RESID 14 (P): ----- 0.095 ----- -1.808 -3.753 ----- RESID 15 (E): ----- 0.248 ----- -2.943 -4.679 1.483 RESID 16 (V): ----- 0.508 ----- -4.250 -2.199 -0.088 RESID 17 (C): ----- 0.221 ----- -5.948 8.154 0.053 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 17 Average Difference: 0.010 +/- 0.283 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: 3.355 ppm Count: 16 Average Difference: 2.963 +/- 1.626 ppm DATA CS_STAT_INFO CB RMS: 5.842 ppm Count: 15 Average Difference: -0.635 +/- 6.012 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 14 Average Difference: -0.142 +/- 0.679 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 45.018 -2.777 RESID 2 (G): H 8.945 8.945 8.535 0.410 RESID 3 (C): HA 4.497 4.497 4.690 -0.193 RESID 3 (C): CA 55.630 55.630 57.851 -2.221 RESID 3 (C): CB 39.502 39.502 28.015 11.487 RESID 3 (C): H 8.910 8.910 7.926 0.984 RESID 4 (C): HA 4.430 4.430 4.516 -0.086 RESID 4 (C): CA 53.092 53.092 59.647 -6.555 RESID 4 (C): CB 33.220 33.220 24.381 8.839 RESID 4 (C): H 8.773 8.773 8.434 0.339 RESID 5 (S): HA 4.518 4.518 4.445 0.073 RESID 5 (S): CA 55.783 55.783 58.397 -2.614 RESID 5 (S): CB 60.742 60.742 63.843 -3.101 RESID 5 (S): H 7.798 7.798 8.551 -0.753 RESID 6 (N): HA 5.295 5.295 5.180 0.115 RESID 6 (N): CA 47.068 47.068 50.739 -3.671 RESID 6 (N): CB 37.928 37.928 39.393 -1.465 RESID 6 (N): H 8.073 8.073 8.343 -0.270 RESID 7 (P): HA 4.117 4.117 4.536 -0.419 RESID 7 (P): CA 63.092 63.092 63.539 -0.447 RESID 7 (P): CB 29.278 29.278 30.069 -0.791 RESID 8 (A): HA 4.149 4.149 4.347 -0.198 RESID 8 (A): CA 51.882 51.882 53.572 -1.690 RESID 8 (A): CB 15.213 15.213 19.834 -4.622 RESID 8 (A): H 7.807 7.807 8.317 -0.510 RESID 9 (C): HA 4.395 4.395 4.439 -0.044 RESID 9 (C): CA 58.098 58.098 59.951 -1.853 RESID 9 (C): CB 38.385 38.385 26.860 11.525 RESID 9 (C): H 8.114 8.114 8.166 -0.052 RESID 10 (R): HA 3.997 3.997 4.160 -0.163 RESID 10 (R): CA 56.816 56.816 59.609 -2.793 RESID 10 (R): CB 27.550 27.550 30.572 -3.022 RESID 10 (R): H 8.855 8.855 7.660 1.195 RESID 11 (T): HA 3.891 3.891 4.333 -0.442 RESID 11 (T): CA 62.717 62.717 64.146 -1.429 RESID 11 (T): CB 66.074 66.074 67.293 -1.220 RESID 11 (T): H 7.934 7.934 8.438 -0.504 RESID 12 (N): HA 4.604 4.604 4.836 -0.232 RESID 12 (N): CA 51.025 51.025 53.588 -2.563 RESID 12 (N): CB 36.578 36.578 40.903 -4.325 RESID 12 (N): H 7.538 7.538 8.106 -0.568 RESID 13 (H): HA 5.464 5.464 5.020 0.444 RESID 13 (H): CA 51.184 51.184 54.228 -3.044 RESID 13 (H): CB 25.713 25.713 28.945 -3.232 RESID 13 (H): H 7.818 7.818 8.404 -0.586 RESID 14 (P): HA 4.408 4.408 4.279 0.129 RESID 14 (P): CA 62.315 62.315 63.878 -1.563 RESID 14 (P): CB 28.367 28.367 32.027 -3.660 RESID 15 (E): HA 4.323 4.323 4.047 0.276 RESID 15 (E): CA 55.504 55.504 58.480 -2.975 RESID 15 (E): CB 24.356 24.356 29.063 -4.707 RESID 15 (E): H 9.729 9.729 8.187 1.542 RESID 16 (V): HA 4.234 4.234 3.728 0.506 RESID 16 (V): CA 60.416 60.416 65.314 -4.898 RESID 16 (V): CB 30.066 30.066 31.897 -1.831 RESID 16 (V): H 7.514 7.514 7.725 -0.211 RESID 17 (C): HA 4.933 4.933 4.540 0.393 RESID 17 (C): CA 51.785 51.785 58.064 -6.279 RESID 17 (C): CB 36.608 36.608 27.923 8.685 RESID 17 (C): H 7.823 7.823 8.101 -0.278 N HA C CA CB H RESID 3 (C): ----- -0.193 ----- -2.221 11.487 0.984 RESID 4 (C): ----- -0.086 ----- -6.555 8.839 0.339 RESID 5 (S): ----- 0.073 ----- -2.614 -3.101 -0.753 RESID 6 (N): ----- 0.115 ----- -3.671 -1.465 -0.270 RESID 7 (P): ----- -0.419 ----- -0.447 -0.791 ----- RESID 8 (A): ----- -0.198 ----- -1.690 -4.622 -0.510 RESID 9 (C): ----- -0.044 ----- -1.853 11.525 -0.052 RESID 10 (R): ----- -0.163 ----- -2.793 -3.022 1.195 RESID 11 (T): ----- -0.442 ----- -1.429 -1.220 -0.504 RESID 12 (N): ----- -0.232 ----- -2.563 -4.325 -0.568 RESID 13 (H): ----- 0.444 ----- -3.044 -3.232 -0.586 RESID 14 (P): ----- 0.129 ----- -1.563 -3.660 ----- RESID 15 (E): ----- 0.276 ----- -2.975 -4.707 1.542 RESID 16 (V): ----- 0.506 ----- -4.898 -1.831 -0.211 RESID 17 (C): ----- 0.393 ----- -6.279 8.685 -0.278 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 17 Average Difference: -0.000 +/- 0.282 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: 3.380 ppm Count: 16 Average Difference: 2.961 +/- 1.684 ppm DATA CS_STAT_INFO CB RMS: 5.948 ppm Count: 15 Average Difference: -0.571 +/- 6.129 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 14 Average Difference: -0.053 +/- 0.732 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 44.838 -2.597 RESID 2 (G): H 8.945 8.945 8.655 0.290 RESID 3 (C): HA 4.497 4.497 4.718 -0.221 RESID 3 (C): CA 55.630 55.630 56.996 -1.366 RESID 3 (C): CB 39.502 39.502 25.659 13.843 RESID 3 (C): H 8.910 8.910 8.037 0.873 RESID 4 (C): HA 4.430 4.430 4.875 -0.445 RESID 4 (C): CA 53.092 53.092 59.053 -5.960 RESID 4 (C): CB 33.220 33.220 24.405 8.815 RESID 4 (C): H 8.773 8.773 8.382 0.391 RESID 5 (S): HA 4.518 4.518 4.420 0.098 RESID 5 (S): CA 55.783 55.783 58.371 -2.588 RESID 5 (S): CB 60.742 60.742 63.383 -2.641 RESID 5 (S): H 7.798 7.798 8.432 -0.634 RESID 6 (N): HA 5.295 5.295 5.043 0.252 RESID 6 (N): CA 47.068 47.068 52.203 -5.135 RESID 6 (N): CB 37.928 37.928 38.863 -0.935 RESID 6 (N): H 8.073 8.073 8.243 -0.170 RESID 7 (P): HA 4.117 4.117 4.292 -0.175 RESID 7 (P): CA 63.092 63.092 64.862 -1.770 RESID 7 (P): CB 29.278 29.278 31.789 -2.511 RESID 8 (A): HA 4.149 4.149 4.391 -0.242 RESID 8 (A): CA 51.882 51.882 54.123 -2.241 RESID 8 (A): CB 15.213 15.213 18.302 -3.089 RESID 8 (A): H 7.807 7.807 8.053 -0.246 RESID 9 (C): HA 4.395 4.395 4.456 -0.061 RESID 9 (C): CA 58.098 58.098 59.431 -1.333 RESID 9 (C): CB 38.385 38.385 26.954 11.431 RESID 9 (C): H 8.114 8.114 8.202 -0.088 RESID 10 (R): HA 3.997 3.997 4.274 -0.277 RESID 10 (R): CA 56.816 56.816 59.713 -2.897 RESID 10 (R): CB 27.550 27.550 30.028 -2.478 RESID 10 (R): H 8.855 8.855 7.763 1.092 RESID 11 (T): HA 3.891 3.891 4.143 -0.252 RESID 11 (T): CA 62.717 62.717 64.679 -1.962 RESID 11 (T): CB 66.074 66.074 68.606 -2.532 RESID 11 (T): H 7.934 7.934 7.732 0.202 RESID 12 (N): HA 4.604 4.604 4.768 -0.164 RESID 12 (N): CA 51.025 51.025 53.327 -2.302 RESID 12 (N): CB 36.578 36.578 39.834 -3.256 RESID 12 (N): H 7.538 7.538 7.856 -0.318 RESID 13 (H): HA 5.464 5.464 4.990 0.474 RESID 13 (H): CA 51.184 51.184 54.449 -3.265 RESID 13 (H): CB 25.713 25.713 28.920 -3.207 RESID 13 (H): H 7.818 7.818 8.154 -0.336 RESID 14 (P): HA 4.408 4.408 4.356 0.052 RESID 14 (P): CA 62.315 62.315 64.569 -2.254 RESID 14 (P): CB 28.367 28.367 31.968 -3.601 RESID 15 (E): HA 4.323 4.323 4.098 0.225 RESID 15 (E): CA 55.504 55.504 58.275 -2.771 RESID 15 (E): CB 24.356 24.356 28.761 -4.405 RESID 15 (E): H 9.729 9.729 8.360 1.369 RESID 16 (V): HA 4.234 4.234 4.019 0.215 RESID 16 (V): CA 60.416 60.416 62.681 -2.265 RESID 16 (V): CB 30.066 30.066 31.794 -1.728 RESID 16 (V): H 7.514 7.514 7.481 0.033 RESID 17 (C): HA 4.933 4.933 4.696 0.237 RESID 17 (C): CA 51.785 51.785 58.441 -6.655 RESID 17 (C): CB 36.608 36.608 29.447 7.161 RESID 17 (C): H 7.823 7.823 7.499 0.324 N HA C CA CB H RESID 3 (C): ----- -0.221 ----- -1.366 13.843 0.873 RESID 4 (C): ----- -0.445 ----- -5.960 8.815 0.391 RESID 5 (S): ----- 0.098 ----- -2.588 -2.641 -0.634 RESID 6 (N): ----- 0.252 ----- -5.135 -0.935 -0.170 RESID 7 (P): ----- -0.175 ----- -1.770 -2.511 ----- RESID 8 (A): ----- -0.242 ----- -2.241 -3.089 -0.246 RESID 9 (C): ----- -0.061 ----- -1.333 11.431 -0.088 RESID 10 (R): ----- -0.277 ----- -2.897 -2.478 1.092 RESID 11 (T): ----- -0.252 ----- -1.962 -2.532 0.202 RESID 12 (N): ----- -0.164 ----- -2.302 -3.256 -0.318 RESID 13 (H): ----- 0.474 ----- -3.265 -3.207 -0.336 RESID 14 (P): ----- 0.052 ----- -2.254 -3.601 ----- RESID 15 (E): ----- 0.225 ----- -2.771 -4.405 1.369 RESID 16 (V): ----- 0.215 ----- -2.265 -1.728 0.033 RESID 17 (C): ----- 0.237 ----- -6.655 7.161 0.324 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 17 Average Difference: 0.023 +/- 0.245 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: 3.331 ppm Count: 16 Average Difference: 2.960 +/- 1.577 ppm DATA CS_STAT_INFO CB RMS: 6.021 ppm Count: 15 Average Difference: -0.724 +/- 6.187 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 14 Average Difference: -0.199 +/- 0.580 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 45.410 -3.169 RESID 2 (G): H 8.945 8.945 8.557 0.388 RESID 3 (C): HA 4.497 4.497 4.790 -0.293 RESID 3 (C): CA 55.630 55.630 57.231 -1.601 RESID 3 (C): CB 39.502 39.502 26.659 12.843 RESID 3 (C): H 8.910 8.910 8.074 0.836 RESID 4 (C): HA 4.430 4.430 4.426 0.004 RESID 4 (C): CA 53.092 53.092 59.665 -6.573 RESID 4 (C): CB 33.220 33.220 24.642 8.578 RESID 4 (C): H 8.773 8.773 8.339 0.434 RESID 5 (S): HA 4.518 4.518 4.492 0.026 RESID 5 (S): CA 55.783 55.783 58.340 -2.557 RESID 5 (S): CB 60.742 60.742 63.870 -3.128 RESID 5 (S): H 7.798 7.798 8.297 -0.499 RESID 6 (N): HA 5.295 5.295 5.082 0.213 RESID 6 (N): CA 47.068 47.068 52.052 -4.984 RESID 6 (N): CB 37.928 37.928 39.393 -1.465 RESID 6 (N): H 8.073 8.073 8.569 -0.496 RESID 7 (P): HA 4.117 4.117 4.383 -0.266 RESID 7 (P): CA 63.092 63.092 64.844 -1.752 RESID 7 (P): CB 29.278 29.278 31.897 -2.619 RESID 8 (A): HA 4.149 4.149 4.468 -0.319 RESID 8 (A): CA 51.882 51.882 53.600 -1.718 RESID 8 (A): CB 15.213 15.213 18.413 -3.200 RESID 8 (A): H 7.807 7.807 8.006 -0.199 RESID 9 (C): HA 4.395 4.395 4.465 -0.070 RESID 9 (C): CA 58.098 58.098 59.851 -1.753 RESID 9 (C): CB 38.385 38.385 27.139 11.246 RESID 9 (C): H 8.114 8.114 8.191 -0.077 RESID 10 (R): HA 3.997 3.997 4.004 -0.007 RESID 10 (R): CA 56.816 56.816 59.596 -2.780 RESID 10 (R): CB 27.550 27.550 30.009 -2.459 RESID 10 (R): H 8.855 8.855 7.841 1.014 RESID 11 (T): HA 3.891 3.891 4.116 -0.225 RESID 11 (T): CA 62.717 62.717 64.648 -1.931 RESID 11 (T): CB 66.074 66.074 68.470 -2.396 RESID 11 (T): H 7.934 7.934 7.735 0.199 RESID 12 (N): HA 4.604 4.604 4.720 -0.116 RESID 12 (N): CA 51.025 51.025 53.765 -2.740 RESID 12 (N): CB 36.578 36.578 40.223 -3.645 RESID 12 (N): H 7.538 7.538 7.737 -0.199 RESID 13 (H): HA 5.464 5.464 5.040 0.424 RESID 13 (H): CA 51.184 51.184 53.475 -2.291 RESID 13 (H): CB 25.713 25.713 29.175 -3.462 RESID 13 (H): H 7.818 7.818 8.077 -0.259 RESID 14 (P): HA 4.408 4.408 4.258 0.150 RESID 14 (P): CA 62.315 62.315 64.279 -1.964 RESID 14 (P): CB 28.367 28.367 32.266 -3.899 RESID 15 (E): HA 4.323 4.323 4.148 0.175 RESID 15 (E): CA 55.504 55.504 58.286 -2.782 RESID 15 (E): CB 24.356 24.356 28.942 -4.586 RESID 15 (E): H 9.729 9.729 8.352 1.377 RESID 16 (V): HA 4.234 4.234 3.954 0.280 RESID 16 (V): CA 60.416 60.416 64.293 -3.877 RESID 16 (V): CB 30.066 30.066 31.941 -1.875 RESID 16 (V): H 7.514 7.514 7.825 -0.311 RESID 17 (C): HA 4.933 4.933 4.621 0.312 RESID 17 (C): CA 51.785 51.785 58.624 -6.839 RESID 17 (C): CB 36.608 36.608 29.521 7.087 RESID 17 (C): H 7.823 7.823 7.644 0.179 N HA C CA CB H RESID 3 (C): ----- -0.293 ----- -1.601 12.843 0.836 RESID 4 (C): ----- 0.004 ----- -6.573 8.578 0.434 RESID 5 (S): ----- 0.026 ----- -2.557 -3.128 -0.499 RESID 6 (N): ----- 0.213 ----- -4.984 -1.465 -0.496 RESID 7 (P): ----- -0.266 ----- -1.752 -2.619 ----- RESID 8 (A): ----- -0.319 ----- -1.718 -3.200 -0.199 RESID 9 (C): ----- -0.070 ----- -1.753 11.246 -0.077 RESID 10 (R): ----- -0.007 ----- -2.780 -2.459 1.014 RESID 11 (T): ----- -0.225 ----- -1.931 -2.396 0.199 RESID 12 (N): ----- -0.116 ----- -2.740 -3.645 -0.199 RESID 13 (H): ----- 0.424 ----- -2.291 -3.462 -0.259 RESID 14 (P): ----- 0.150 ----- -1.964 -3.899 ----- RESID 15 (E): ----- 0.175 ----- -2.782 -4.586 1.377 RESID 16 (V): ----- 0.280 ----- -3.877 -1.875 -0.311 RESID 17 (C): ----- 0.312 ----- -6.839 7.087 0.179 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 17 Average Difference: -0.011 +/- 0.222 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: 3.481 ppm Count: 16 Average Difference: 3.082 +/- 1.672 ppm DATA CS_STAT_INFO CB RMS: 5.894 ppm Count: 15 Average Difference: -0.468 +/- 6.081 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 14 Average Difference: -0.171 +/- 0.580 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 42.241 42.241 45.605 -3.364 RESID 2 (G): H 8.945 8.945 8.691 0.254 RESID 3 (C): HA 4.497 4.497 4.851 -0.354 RESID 3 (C): CA 55.630 55.630 57.973 -2.343 RESID 3 (C): CB 39.502 39.502 27.572 11.930 RESID 3 (C): H 8.910 8.910 8.262 0.648 RESID 4 (C): HA 4.430 4.430 4.662 -0.232 RESID 4 (C): CA 53.092 53.092 58.773 -5.681 RESID 4 (C): CB 33.220 33.220 24.874 8.346 RESID 4 (C): H 8.773 8.773 8.782 -0.009 RESID 5 (S): HA 4.518 4.518 4.420 0.098 RESID 5 (S): CA 55.783 55.783 58.735 -2.952 RESID 5 (S): CB 60.742 60.742 63.548 -2.806 RESID 5 (S): H 7.798 7.798 8.215 -0.417 RESID 6 (N): HA 5.295 5.295 5.035 0.260 RESID 6 (N): CA 47.068 47.068 52.563 -5.495 RESID 6 (N): CB 37.928 37.928 38.327 -0.398 RESID 6 (N): H 8.073 8.073 8.581 -0.508 RESID 7 (P): HA 4.117 4.117 4.320 -0.203 RESID 7 (P): CA 63.092 63.092 65.528 -2.436 RESID 7 (P): CB 29.278 29.278 32.013 -2.735 RESID 8 (A): HA 4.149 4.149 4.395 -0.246 RESID 8 (A): CA 51.882 51.882 53.885 -2.003 RESID 8 (A): CB 15.213 15.213 18.358 -3.145 RESID 8 (A): H 7.807 7.807 8.299 -0.492 RESID 9 (C): HA 4.395 4.395 4.451 -0.056 RESID 9 (C): CA 58.098 58.098 60.032 -1.934 RESID 9 (C): CB 38.385 38.385 27.098 11.287 RESID 9 (C): H 8.114 8.114 7.984 0.130 RESID 10 (R): HA 3.997 3.997 4.099 -0.102 RESID 10 (R): CA 56.816 56.816 59.542 -2.726 RESID 10 (R): CB 27.550 27.550 30.088 -2.538 RESID 10 (R): H 8.855 8.855 7.790 1.065 RESID 11 (T): HA 3.891 3.891 4.256 -0.365 RESID 11 (T): CA 62.717 62.717 63.876 -1.159 RESID 11 (T): CB 66.074 66.074 68.315 -2.241 RESID 11 (T): H 7.934 7.934 7.806 0.128 RESID 12 (N): HA 4.604 4.604 4.722 -0.118 RESID 12 (N): CA 51.025 51.025 53.587 -2.562 RESID 12 (N): CB 36.578 36.578 39.770 -3.192 RESID 12 (N): H 7.538 7.538 7.870 -0.332 RESID 13 (H): HA 5.464 5.464 5.016 0.448 RESID 13 (H): CA 51.184 51.184 54.450 -3.266 RESID 13 (H): CB 25.713 25.713 29.353 -3.640 RESID 13 (H): H 7.818 7.818 8.205 -0.387 RESID 14 (P): HA 4.408 4.408 4.288 0.120 RESID 14 (P): CA 62.315 62.315 64.192 -1.877 RESID 14 (P): CB 28.367 28.367 32.092 -3.725 RESID 15 (E): HA 4.323 4.323 4.086 0.237 RESID 15 (E): CA 55.504 55.504 58.447 -2.942 RESID 15 (E): CB 24.356 24.356 29.213 -4.857 RESID 15 (E): H 9.729 9.729 8.235 1.494 RESID 16 (V): HA 4.234 4.234 3.818 0.416 RESID 16 (V): CA 60.416 60.416 64.985 -4.569 RESID 16 (V): CB 30.066 30.066 31.883 -1.817 RESID 16 (V): H 7.514 7.514 7.627 -0.113 RESID 17 (C): HA 4.933 4.933 4.310 0.623 RESID 17 (C): CA 51.785 51.785 59.926 -8.141 RESID 17 (C): CB 36.608 36.608 27.616 8.992 RESID 17 (C): H 7.823 7.823 7.854 -0.031 N HA C CA CB H RESID 3 (C): ----- -0.354 ----- -2.343 11.930 0.648 RESID 4 (C): ----- -0.232 ----- -5.681 8.346 -0.009 RESID 5 (S): ----- 0.098 ----- -2.952 -2.806 -0.417 RESID 6 (N): ----- 0.260 ----- -5.495 -0.398 -0.508 RESID 7 (P): ----- -0.203 ----- -2.436 -2.735 ----- RESID 8 (A): ----- -0.246 ----- -2.003 -3.145 -0.492 RESID 9 (C): ----- -0.056 ----- -1.934 11.287 0.130 RESID 10 (R): ----- -0.102 ----- -2.726 -2.538 1.065 RESID 11 (T): ----- -0.365 ----- -1.159 -2.241 0.128 RESID 12 (N): ----- -0.118 ----- -2.562 -3.192 -0.332 RESID 13 (H): ----- 0.448 ----- -3.266 -3.640 -0.387 RESID 14 (P): ----- 0.120 ----- -1.877 -3.725 ----- RESID 15 (E): ----- 0.237 ----- -2.942 -4.857 1.494 RESID 16 (V): ----- 0.416 ----- -4.569 -1.817 -0.113 RESID 17 (C): ----- 0.623 ----- -8.141 8.992 -0.031 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 17 Average Difference: -0.016 +/- 0.293 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: 3.767 ppm Count: 16 Average Difference: 3.341 +/- 1.797 ppm DATA CS_STAT_INFO CB RMS: 5.895 ppm Count: 15 Average Difference: -0.631 +/- 6.067 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 14 Average Difference: -0.102 +/- 0.600 ppm