For BMRB entry 18513: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.811 -0.123 RESID 2 (F): H 8.466 8.466 8.186 0.280 RESID 3 (C): HA 4.388 4.388 4.554 -0.166 RESID 3 (C): H 8.244 8.244 7.189 1.055 RESID 4 (N): HA 4.812 4.812 4.884 -0.072 RESID 4 (N): H 8.692 8.692 9.023 -0.331 RESID 5 (L): HA 3.979 3.979 4.056 -0.077 RESID 5 (L): H 8.793 8.793 7.980 0.813 RESID 6 (R): HA 4.077 4.077 4.045 0.032 RESID 6 (R): H 8.302 8.302 8.317 -0.015 RESID 7 (R): HA 4.022 4.022 4.060 -0.038 RESID 7 (R): H 7.997 7.997 8.234 -0.237 RESID 8 (C): HA 4.628 4.628 4.433 0.195 RESID 8 (C): H 8.695 8.695 7.575 1.120 RESID 9 (E): HA 3.802 3.802 4.065 -0.263 RESID 9 (E): H 9.049 9.049 8.363 0.686 RESID 10 (L): HA 4.093 4.093 4.316 -0.223 RESID 10 (L): H 8.094 8.094 8.109 -0.015 RESID 11 (S): HA 4.297 4.297 4.580 -0.283 RESID 11 (S): H 8.451 8.451 7.664 0.787 RESID 12 (C): HA 4.487 4.487 4.531 -0.044 RESID 12 (C): H 8.280 8.280 8.139 0.141 RESID 13 (R): HA 4.482 4.482 4.362 0.120 RESID 13 (R): H 8.321 8.321 8.300 0.021 RESID 14 (S): HA 4.384 4.384 4.262 0.122 RESID 14 (S): H 7.714 7.714 8.445 -0.731 RESID 15 (L): HA 4.552 4.552 4.416 0.136 RESID 15 (L): H 7.395 7.395 7.551 -0.156 RESID 16 (G): H 8.161 8.161 7.894 0.267 RESID 17 (L): HA 4.655 4.655 4.987 -0.332 RESID 17 (L): H 7.435 7.435 7.317 0.118 RESID 18 (L): HA 4.323 4.323 4.642 -0.319 RESID 18 (L): H 8.630 8.630 8.255 0.375 RESID 19 (G): H 8.039 8.039 8.521 -0.482 RESID 20 (K): HA 4.385 4.385 4.541 -0.156 RESID 20 (K): H 8.847 8.847 8.808 0.039 RESID 21 (C): HA 5.288 5.288 4.372 0.916 RESID 21 (C): H 8.242 8.242 8.928 -0.686 RESID 22 (I): HA 4.266 4.266 4.241 0.025 RESID 22 (I): H 9.030 9.030 8.913 0.117 RESID 23 (G): H 9.026 9.026 7.860 1.166 RESID 24 (E): HA 4.147 4.147 4.689 -0.542 RESID 24 (E): H 8.856 8.856 8.066 0.790 RESID 25 (E): HA 4.527 4.527 4.551 -0.024 RESID 25 (E): H 7.716 7.716 7.580 0.136 RESID 26 (C): HA 5.030 5.030 5.120 -0.090 RESID 26 (C): H 8.670 8.670 8.663 0.007 RESID 27 (K): HA 4.664 4.664 4.726 -0.062 RESID 27 (K): H 9.497 9.497 8.554 0.943 RESID 28 (C): HA 5.697 5.697 5.575 0.122 RESID 28 (C): H 8.533 8.533 8.428 0.105 RESID 29 (V): HA 4.935 4.935 4.757 0.178 RESID 29 (V): H 9.508 9.508 8.965 0.543 N HA C CA CB H RESID 3 (C): ----- -0.166 ----- ----- ----- 1.055 RESID 4 (N): ----- -0.072 ----- ----- ----- -0.331 RESID 5 (L): ----- -0.077 ----- ----- ----- 0.813 RESID 6 (R): ----- 0.032 ----- ----- ----- -0.015 RESID 7 (R): ----- -0.038 ----- ----- ----- -0.237 RESID 8 (C): ----- 0.195 ----- ----- ----- 1.120 RESID 9 (E): ----- -0.263 ----- ----- ----- 0.686 RESID 10 (L): ----- -0.223 ----- ----- ----- -0.015 RESID 11 (S): ----- -0.283 ----- ----- ----- 0.787 RESID 12 (C): ----- -0.044 ----- ----- ----- 0.141 RESID 13 (R): ----- 0.120 ----- ----- ----- 0.021 RESID 14 (S): ----- 0.122 ----- ----- ----- -0.731 RESID 15 (L): ----- 0.136 ----- ----- ----- -0.156 RESID 16 (G): ----- ----- ----- ----- ----- 0.267 RESID 17 (L): ----- -0.332 ----- ----- ----- 0.118 RESID 18 (L): ----- -0.319 ----- ----- ----- 0.375 RESID 19 (G): ----- ----- ----- ----- ----- -0.482 RESID 20 (K): ----- -0.156 ----- ----- ----- 0.039 RESID 21 (C): ----- 0.916 ----- ----- ----- -0.686 RESID 22 (I): ----- 0.025 ----- ----- ----- 0.117 RESID 23 (G): ----- ----- ----- ----- ----- 1.166 RESID 24 (E): ----- -0.542 ----- ----- ----- 0.790 RESID 25 (E): ----- -0.024 ----- ----- ----- 0.136 RESID 26 (C): ----- -0.090 ----- ----- ----- 0.007 RESID 27 (K): ----- -0.062 ----- ----- ----- 0.943 RESID 28 (C): ----- 0.122 ----- ----- ----- 0.105 RESID 29 (V): ----- 0.178 ----- ----- ----- 0.543 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 25 Average Difference: 0.039 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 28 Average Difference: -0.245 +/- 0.524 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 5.037 -0.349 RESID 2 (F): H 8.466 8.466 7.233 1.233 RESID 3 (C): HA 4.388 4.388 4.559 -0.171 RESID 3 (C): H 8.244 8.244 8.396 -0.152 RESID 4 (N): HA 4.812 4.812 4.796 0.016 RESID 4 (N): H 8.692 8.692 8.963 -0.271 RESID 5 (L): HA 3.979 3.979 4.161 -0.182 RESID 5 (L): H 8.793 8.793 8.196 0.597 RESID 6 (R): HA 4.077 4.077 3.970 0.107 RESID 6 (R): H 8.302 8.302 8.560 -0.258 RESID 7 (R): HA 4.022 4.022 4.237 -0.215 RESID 7 (R): H 7.997 7.997 7.673 0.324 RESID 8 (C): HA 4.628 4.628 4.075 0.553 RESID 8 (C): H 8.695 8.695 8.258 0.437 RESID 9 (E): HA 3.802 3.802 4.098 -0.296 RESID 9 (E): H 9.049 9.049 8.631 0.418 RESID 10 (L): HA 4.093 4.093 4.185 -0.092 RESID 10 (L): H 8.094 8.094 7.642 0.452 RESID 11 (S): HA 4.297 4.297 4.459 -0.162 RESID 11 (S): H 8.451 8.451 7.637 0.814 RESID 12 (C): HA 4.487 4.487 4.243 0.244 RESID 12 (C): H 8.280 8.280 8.767 -0.487 RESID 13 (R): HA 4.482 4.482 4.305 0.177 RESID 13 (R): H 8.321 8.321 8.054 0.267 RESID 14 (S): HA 4.384 4.384 4.238 0.146 RESID 14 (S): H 7.714 7.714 7.803 -0.089 RESID 15 (L): HA 4.552 4.552 4.583 -0.031 RESID 15 (L): H 7.395 7.395 7.528 -0.133 RESID 16 (G): H 8.161 8.161 7.676 0.485 RESID 17 (L): HA 4.655 4.655 4.820 -0.165 RESID 17 (L): H 7.435 7.435 7.821 -0.386 RESID 18 (L): HA 4.323 4.323 5.072 -0.749 RESID 18 (L): H 8.630 8.630 9.033 -0.403 RESID 19 (G): H 8.039 8.039 9.433 -1.394 RESID 20 (K): HA 4.385 4.385 4.704 -0.319 RESID 20 (K): H 8.847 8.847 8.934 -0.087 RESID 21 (C): HA 5.288 5.288 5.096 0.192 RESID 21 (C): H 8.242 8.242 8.987 -0.745 RESID 22 (I): HA 4.266 4.266 4.630 -0.364 RESID 22 (I): H 9.030 9.030 9.055 -0.025 RESID 23 (G): H 9.026 9.026 7.672 1.354 RESID 24 (E): HA 4.147 4.147 4.461 -0.314 RESID 24 (E): H 8.856 8.856 8.400 0.456 RESID 25 (E): HA 4.527 4.527 4.598 -0.071 RESID 25 (E): H 7.716 7.716 8.084 -0.368 RESID 26 (C): HA 5.030 5.030 5.299 -0.269 RESID 26 (C): H 8.670 8.670 8.638 0.032 RESID 27 (K): HA 4.664 4.664 4.724 -0.060 RESID 27 (K): H 9.497 9.497 9.164 0.334 RESID 28 (C): HA 5.697 5.697 5.737 -0.040 RESID 28 (C): H 8.533 8.533 8.547 -0.014 RESID 29 (V): HA 4.935 4.935 4.750 0.185 RESID 29 (V): H 9.508 9.508 9.001 0.507 N HA C CA CB H RESID 3 (C): ----- -0.171 ----- ----- ----- -0.152 RESID 4 (N): ----- 0.016 ----- ----- ----- -0.271 RESID 5 (L): ----- -0.182 ----- ----- ----- 0.597 RESID 6 (R): ----- 0.107 ----- ----- ----- -0.258 RESID 7 (R): ----- -0.215 ----- ----- ----- 0.324 RESID 8 (C): ----- 0.553 ----- ----- ----- 0.437 RESID 9 (E): ----- -0.296 ----- ----- ----- 0.418 RESID 10 (L): ----- -0.092 ----- ----- ----- 0.452 RESID 11 (S): ----- -0.162 ----- ----- ----- 0.814 RESID 12 (C): ----- 0.244 ----- ----- ----- -0.487 RESID 13 (R): ----- 0.177 ----- ----- ----- 0.267 RESID 14 (S): ----- 0.146 ----- ----- ----- -0.089 RESID 15 (L): ----- -0.031 ----- ----- ----- -0.133 RESID 16 (G): ----- ----- ----- ----- ----- 0.485 RESID 17 (L): ----- -0.165 ----- ----- ----- -0.386 RESID 18 (L): ----- -0.749 ----- ----- ----- -0.403 RESID 19 (G): ----- ----- ----- ----- ----- -1.394 RESID 20 (K): ----- -0.319 ----- ----- ----- -0.087 RESID 21 (C): ----- 0.192 ----- ----- ----- -0.745 RESID 22 (I): ----- -0.364 ----- ----- ----- -0.025 RESID 23 (G): ----- ----- ----- ----- ----- 1.354 RESID 24 (E): ----- -0.314 ----- ----- ----- 0.456 RESID 25 (E): ----- -0.071 ----- ----- ----- -0.368 RESID 26 (C): ----- -0.269 ----- ----- ----- 0.032 RESID 27 (K): ----- -0.060 ----- ----- ----- 0.334 RESID 28 (C): ----- -0.040 ----- ----- ----- -0.014 RESID 29 (V): ----- 0.185 ----- ----- ----- 0.507 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: 25 Average Difference: 0.089 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 28 Average Difference: -0.103 +/- 0.578 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.851 -0.163 RESID 2 (F): H 8.466 8.466 7.593 0.873 RESID 3 (C): HA 4.388 4.388 4.766 -0.378 RESID 3 (C): H 8.244 8.244 8.954 -0.710 RESID 4 (N): HA 4.812 4.812 4.778 0.034 RESID 4 (N): H 8.692 8.692 9.080 -0.388 RESID 5 (L): HA 3.979 3.979 4.093 -0.114 RESID 5 (L): H 8.793 8.793 8.034 0.759 RESID 6 (R): HA 4.077 4.077 4.085 -0.008 RESID 6 (R): H 8.302 8.302 8.426 -0.124 RESID 7 (R): HA 4.022 4.022 4.266 -0.244 RESID 7 (R): H 7.997 7.997 7.720 0.277 RESID 8 (C): HA 4.628 4.628 4.202 0.426 RESID 8 (C): H 8.695 8.695 8.506 0.189 RESID 9 (E): HA 3.802 3.802 3.985 -0.183 RESID 9 (E): H 9.049 9.049 8.226 0.823 RESID 10 (L): HA 4.093 4.093 4.127 -0.034 RESID 10 (L): H 8.094 8.094 7.548 0.546 RESID 11 (S): HA 4.297 4.297 4.136 0.161 RESID 11 (S): H 8.451 8.451 8.057 0.394 RESID 12 (C): HA 4.487 4.487 4.184 0.303 RESID 12 (C): H 8.280 8.280 8.369 -0.089 RESID 13 (R): HA 4.482 4.482 4.031 0.451 RESID 13 (R): H 8.321 8.321 8.527 -0.206 RESID 14 (S): HA 4.384 4.384 4.309 0.075 RESID 14 (S): H 7.714 7.714 7.776 -0.062 RESID 15 (L): HA 4.552 4.552 4.570 -0.018 RESID 15 (L): H 7.395 7.395 7.455 -0.060 RESID 16 (G): H 8.161 8.161 7.800 0.361 RESID 17 (L): HA 4.655 4.655 4.756 -0.101 RESID 17 (L): H 7.435 7.435 7.900 -0.465 RESID 18 (L): HA 4.323 4.323 4.420 -0.097 RESID 18 (L): H 8.630 8.630 8.576 0.054 RESID 19 (G): H 8.039 8.039 8.259 -0.220 RESID 20 (K): HA 4.385 4.385 4.756 -0.371 RESID 20 (K): H 8.847 8.847 9.011 -0.164 RESID 21 (C): HA 5.288 5.288 4.554 0.734 RESID 21 (C): H 8.242 8.242 9.065 -0.823 RESID 22 (I): HA 4.266 4.266 4.461 -0.195 RESID 22 (I): H 9.030 9.030 8.753 0.277 RESID 23 (G): H 9.026 9.026 7.728 1.298 RESID 24 (E): HA 4.147 4.147 4.699 -0.552 RESID 24 (E): H 8.856 8.856 8.316 0.540 RESID 25 (E): HA 4.527 4.527 4.644 -0.117 RESID 25 (E): H 7.716 7.716 7.966 -0.250 RESID 26 (C): HA 5.030 5.030 5.641 -0.611 RESID 26 (C): H 8.670 8.670 8.595 0.075 RESID 27 (K): HA 4.664 4.664 4.753 -0.089 RESID 27 (K): H 9.497 9.497 8.940 0.557 RESID 28 (C): HA 5.697 5.697 5.576 0.121 RESID 28 (C): H 8.533 8.533 8.528 0.005 RESID 29 (V): HA 4.935 4.935 4.711 0.224 RESID 29 (V): H 9.508 9.508 8.792 0.716 N HA C CA CB H RESID 3 (C): ----- -0.378 ----- ----- ----- -0.710 RESID 4 (N): ----- 0.034 ----- ----- ----- -0.388 RESID 5 (L): ----- -0.114 ----- ----- ----- 0.759 RESID 6 (R): ----- -0.008 ----- ----- ----- -0.124 RESID 7 (R): ----- -0.244 ----- ----- ----- 0.277 RESID 8 (C): ----- 0.426 ----- ----- ----- 0.189 RESID 9 (E): ----- -0.183 ----- ----- ----- 0.823 RESID 10 (L): ----- -0.034 ----- ----- ----- 0.546 RESID 11 (S): ----- 0.161 ----- ----- ----- 0.394 RESID 12 (C): ----- 0.303 ----- ----- ----- -0.089 RESID 13 (R): ----- 0.451 ----- ----- ----- -0.206 RESID 14 (S): ----- 0.075 ----- ----- ----- -0.062 RESID 15 (L): ----- -0.018 ----- ----- ----- -0.060 RESID 16 (G): ----- ----- ----- ----- ----- 0.361 RESID 17 (L): ----- -0.101 ----- ----- ----- -0.465 RESID 18 (L): ----- -0.097 ----- ----- ----- 0.054 RESID 19 (G): ----- ----- ----- ----- ----- -0.220 RESID 20 (K): ----- -0.371 ----- ----- ----- -0.164 RESID 21 (C): ----- 0.734 ----- ----- ----- -0.823 RESID 22 (I): ----- -0.195 ----- ----- ----- 0.277 RESID 23 (G): ----- ----- ----- ----- ----- 1.298 RESID 24 (E): ----- -0.552 ----- ----- ----- 0.540 RESID 25 (E): ----- -0.117 ----- ----- ----- -0.250 RESID 26 (C): ----- -0.611 ----- ----- ----- 0.075 RESID 27 (K): ----- -0.089 ----- ----- ----- 0.557 RESID 28 (C): ----- 0.121 ----- ----- ----- 0.005 RESID 29 (V): ----- 0.224 ----- ----- ----- 0.716 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 25 Average Difference: 0.030 +/- 0.307 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: 0.513 ppm Count: 28 Average Difference: -0.149 +/- 0.499 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.759 -0.071 RESID 2 (F): H 8.466 8.466 8.334 0.132 RESID 3 (C): HA 4.388 4.388 4.408 -0.020 RESID 3 (C): H 8.244 8.244 8.059 0.185 RESID 4 (N): HA 4.812 4.812 4.464 0.348 RESID 4 (N): H 8.692 8.692 8.760 -0.068 RESID 5 (L): HA 3.979 3.979 4.051 -0.072 RESID 5 (L): H 8.793 8.793 7.736 1.057 RESID 6 (R): HA 4.077 4.077 4.128 -0.051 RESID 6 (R): H 8.302 8.302 8.292 0.010 RESID 7 (R): HA 4.022 4.022 4.076 -0.054 RESID 7 (R): H 7.997 7.997 8.121 -0.124 RESID 8 (C): HA 4.628 4.628 4.238 0.390 RESID 8 (C): H 8.695 8.695 8.242 0.453 RESID 9 (E): HA 3.802 3.802 4.051 -0.249 RESID 9 (E): H 9.049 9.049 8.016 1.033 RESID 10 (L): HA 4.093 4.093 4.226 -0.133 RESID 10 (L): H 8.094 8.094 7.839 0.255 RESID 11 (S): HA 4.297 4.297 4.505 -0.208 RESID 11 (S): H 8.451 8.451 7.575 0.876 RESID 12 (C): HA 4.487 4.487 4.265 0.222 RESID 12 (C): H 8.280 8.280 8.250 0.030 RESID 13 (R): HA 4.482 4.482 4.078 0.404 RESID 13 (R): H 8.321 8.321 8.358 -0.037 RESID 14 (S): HA 4.384 4.384 4.290 0.094 RESID 14 (S): H 7.714 7.714 7.857 -0.143 RESID 15 (L): HA 4.552 4.552 4.549 0.003 RESID 15 (L): H 7.395 7.395 7.511 -0.116 RESID 16 (G): H 8.161 8.161 7.899 0.262 RESID 17 (L): HA 4.655 4.655 4.606 0.049 RESID 17 (L): H 7.435 7.435 7.703 -0.268 RESID 18 (L): HA 4.323 4.323 4.544 -0.221 RESID 18 (L): H 8.630 8.630 8.597 0.033 RESID 19 (G): H 8.039 8.039 8.296 -0.257 RESID 20 (K): HA 4.385 4.385 4.721 -0.336 RESID 20 (K): H 8.847 8.847 8.964 -0.117 RESID 21 (C): HA 5.288 5.288 4.650 0.638 RESID 21 (C): H 8.242 8.242 8.924 -0.682 RESID 22 (I): HA 4.266 4.266 4.115 0.151 RESID 22 (I): H 9.030 9.030 8.442 0.588 RESID 23 (G): H 9.026 9.026 8.123 0.903 RESID 24 (E): HA 4.147 4.147 4.510 -0.363 RESID 24 (E): H 8.856 8.856 8.489 0.367 RESID 25 (E): HA 4.527 4.527 4.523 0.004 RESID 25 (E): H 7.716 7.716 7.652 0.064 RESID 26 (C): HA 5.030 5.030 4.874 0.156 RESID 26 (C): H 8.670 8.670 8.959 -0.289 RESID 27 (K): HA 4.664 4.664 4.699 -0.035 RESID 27 (K): H 9.497 9.497 8.880 0.617 RESID 28 (C): HA 5.697 5.697 5.649 0.048 RESID 28 (C): H 8.533 8.533 8.461 0.072 RESID 29 (V): HA 4.935 4.935 4.704 0.231 RESID 29 (V): H 9.508 9.508 8.864 0.644 N HA C CA CB H RESID 3 (C): ----- -0.020 ----- ----- ----- 0.185 RESID 4 (N): ----- 0.348 ----- ----- ----- -0.068 RESID 5 (L): ----- -0.072 ----- ----- ----- 1.057 RESID 6 (R): ----- -0.051 ----- ----- ----- 0.010 RESID 7 (R): ----- -0.054 ----- ----- ----- -0.124 RESID 8 (C): ----- 0.390 ----- ----- ----- 0.453 RESID 9 (E): ----- -0.249 ----- ----- ----- 1.033 RESID 10 (L): ----- -0.133 ----- ----- ----- 0.255 RESID 11 (S): ----- -0.208 ----- ----- ----- 0.876 RESID 12 (C): ----- 0.222 ----- ----- ----- 0.030 RESID 13 (R): ----- 0.404 ----- ----- ----- -0.037 RESID 14 (S): ----- 0.094 ----- ----- ----- -0.143 RESID 15 (L): ----- 0.003 ----- ----- ----- -0.116 RESID 16 (G): ----- ----- ----- ----- ----- 0.262 RESID 17 (L): ----- 0.049 ----- ----- ----- -0.268 RESID 18 (L): ----- -0.221 ----- ----- ----- 0.033 RESID 19 (G): ----- ----- ----- ----- ----- -0.257 RESID 20 (K): ----- -0.336 ----- ----- ----- -0.117 RESID 21 (C): ----- 0.638 ----- ----- ----- -0.682 RESID 22 (I): ----- 0.151 ----- ----- ----- 0.588 RESID 23 (G): ----- ----- ----- ----- ----- 0.903 RESID 24 (E): ----- -0.363 ----- ----- ----- 0.367 RESID 25 (E): ----- 0.004 ----- ----- ----- 0.064 RESID 26 (C): ----- 0.156 ----- ----- ----- -0.289 RESID 27 (K): ----- -0.035 ----- ----- ----- 0.617 RESID 28 (C): ----- 0.048 ----- ----- ----- 0.072 RESID 29 (V): ----- 0.231 ----- ----- ----- 0.644 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: 25 Average Difference: -0.037 +/- 0.242 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: 0.471 ppm Count: 28 Average Difference: -0.196 +/- 0.436 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.872 -0.184 RESID 2 (F): H 8.466 8.466 8.764 -0.298 RESID 3 (C): HA 4.388 4.388 4.785 -0.397 RESID 3 (C): H 8.244 8.244 9.026 -0.782 RESID 4 (N): HA 4.812 4.812 4.810 0.002 RESID 4 (N): H 8.692 8.692 8.927 -0.235 RESID 5 (L): HA 3.979 3.979 4.117 -0.138 RESID 5 (L): H 8.793 8.793 7.891 0.902 RESID 6 (R): HA 4.077 4.077 3.986 0.091 RESID 6 (R): H 8.302 8.302 8.262 0.040 RESID 7 (R): HA 4.022 4.022 4.213 -0.191 RESID 7 (R): H 7.997 7.997 7.923 0.074 RESID 8 (C): HA 4.628 4.628 4.549 0.079 RESID 8 (C): H 8.695 8.695 7.383 1.312 RESID 9 (E): HA 3.802 3.802 4.009 -0.207 RESID 9 (E): H 9.049 9.049 8.239 0.810 RESID 10 (L): HA 4.093 4.093 4.203 -0.110 RESID 10 (L): H 8.094 8.094 7.683 0.411 RESID 11 (S): HA 4.297 4.297 4.599 -0.302 RESID 11 (S): H 8.451 8.451 7.532 0.919 RESID 12 (C): HA 4.487 4.487 4.614 -0.127 RESID 12 (C): H 8.280 8.280 8.152 0.129 RESID 13 (R): HA 4.482 4.482 4.249 0.233 RESID 13 (R): H 8.321 8.321 8.692 -0.371 RESID 14 (S): HA 4.384 4.384 4.295 0.089 RESID 14 (S): H 7.714 7.714 8.497 -0.783 RESID 15 (L): HA 4.552 4.552 4.656 -0.104 RESID 15 (L): H 7.395 7.395 7.926 -0.531 RESID 16 (G): H 8.161 8.161 8.064 0.097 RESID 17 (L): HA 4.655 4.655 5.029 -0.374 RESID 17 (L): H 7.435 7.435 7.560 -0.125 RESID 18 (L): HA 4.323 4.323 4.534 -0.211 RESID 18 (L): H 8.630 8.630 7.977 0.653 RESID 19 (G): H 8.039 8.039 9.119 -1.080 RESID 20 (K): HA 4.385 4.385 4.591 -0.206 RESID 20 (K): H 8.847 8.847 8.449 0.398 RESID 21 (C): HA 5.288 5.288 4.609 0.679 RESID 21 (C): H 8.242 8.242 8.762 -0.520 RESID 22 (I): HA 4.266 4.266 4.403 -0.137 RESID 22 (I): H 9.030 9.030 8.611 0.419 RESID 23 (G): H 9.026 9.026 8.294 0.732 RESID 24 (E): HA 4.147 4.147 4.776 -0.629 RESID 24 (E): H 8.856 8.856 8.643 0.213 RESID 25 (E): HA 4.527 4.527 4.530 -0.003 RESID 25 (E): H 7.716 7.716 7.957 -0.241 RESID 26 (C): HA 5.030 5.030 4.674 0.356 RESID 26 (C): H 8.670 8.670 8.762 -0.092 RESID 27 (K): HA 4.664 4.664 4.616 0.048 RESID 27 (K): H 9.497 9.497 8.407 1.090 RESID 28 (C): HA 5.697 5.697 5.545 0.152 RESID 28 (C): H 8.533 8.533 8.514 0.019 RESID 29 (V): HA 4.935 4.935 4.701 0.234 RESID 29 (V): H 9.508 9.508 8.584 0.924 N HA C CA CB H RESID 3 (C): ----- -0.397 ----- ----- ----- -0.782 RESID 4 (N): ----- 0.002 ----- ----- ----- -0.235 RESID 5 (L): ----- -0.138 ----- ----- ----- 0.902 RESID 6 (R): ----- 0.091 ----- ----- ----- 0.040 RESID 7 (R): ----- -0.191 ----- ----- ----- 0.074 RESID 8 (C): ----- 0.079 ----- ----- ----- 1.312 RESID 9 (E): ----- -0.207 ----- ----- ----- 0.810 RESID 10 (L): ----- -0.110 ----- ----- ----- 0.411 RESID 11 (S): ----- -0.302 ----- ----- ----- 0.919 RESID 12 (C): ----- -0.127 ----- ----- ----- 0.129 RESID 13 (R): ----- 0.233 ----- ----- ----- -0.371 RESID 14 (S): ----- 0.089 ----- ----- ----- -0.783 RESID 15 (L): ----- -0.104 ----- ----- ----- -0.531 RESID 16 (G): ----- ----- ----- ----- ----- 0.097 RESID 17 (L): ----- -0.374 ----- ----- ----- -0.125 RESID 18 (L): ----- -0.211 ----- ----- ----- 0.653 RESID 19 (G): ----- ----- ----- ----- ----- -1.080 RESID 20 (K): ----- -0.206 ----- ----- ----- 0.398 RESID 21 (C): ----- 0.679 ----- ----- ----- -0.520 RESID 22 (I): ----- -0.137 ----- ----- ----- 0.419 RESID 23 (G): ----- ----- ----- ----- ----- 0.732 RESID 24 (E): ----- -0.629 ----- ----- ----- 0.213 RESID 25 (E): ----- -0.003 ----- ----- ----- -0.241 RESID 26 (C): ----- 0.356 ----- ----- ----- -0.092 RESID 27 (K): ----- 0.048 ----- ----- ----- 1.090 RESID 28 (C): ----- 0.152 ----- ----- ----- 0.019 RESID 29 (V): ----- 0.234 ----- ----- ----- 0.924 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 25 Average Difference: 0.054 +/- 0.269 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: 0.625 ppm Count: 28 Average Difference: -0.146 +/- 0.619 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.659 0.029 RESID 2 (F): H 8.466 8.466 7.993 0.473 RESID 3 (C): HA 4.388 4.388 4.350 0.038 RESID 3 (C): H 8.244 8.244 7.100 1.144 RESID 4 (N): HA 4.812 4.812 4.673 0.139 RESID 4 (N): H 8.692 8.692 8.682 0.010 RESID 5 (L): HA 3.979 3.979 3.955 0.024 RESID 5 (L): H 8.793 8.793 7.472 1.321 RESID 6 (R): HA 4.077 4.077 3.791 0.286 RESID 6 (R): H 8.302 8.302 8.511 -0.209 RESID 7 (R): HA 4.022 4.022 4.167 -0.145 RESID 7 (R): H 7.997 7.997 7.969 0.028 RESID 8 (C): HA 4.628 4.628 4.501 0.127 RESID 8 (C): H 8.695 8.695 8.252 0.443 RESID 9 (E): HA 3.802 3.802 3.978 -0.176 RESID 9 (E): H 9.049 9.049 8.236 0.813 RESID 10 (L): HA 4.093 4.093 4.337 -0.244 RESID 10 (L): H 8.094 8.094 8.019 0.075 RESID 11 (S): HA 4.297 4.297 4.636 -0.339 RESID 11 (S): H 8.451 8.451 7.589 0.862 RESID 12 (C): HA 4.487 4.487 4.737 -0.250 RESID 12 (C): H 8.280 8.280 8.012 0.268 RESID 13 (R): HA 4.482 4.482 4.363 0.119 RESID 13 (R): H 8.321 8.321 8.184 0.137 RESID 14 (S): HA 4.384 4.384 4.267 0.117 RESID 14 (S): H 7.714 7.714 8.270 -0.556 RESID 15 (L): HA 4.552 4.552 4.348 0.204 RESID 15 (L): H 7.395 7.395 7.719 -0.324 RESID 16 (G): H 8.161 8.161 7.655 0.506 RESID 17 (L): HA 4.655 4.655 5.183 -0.528 RESID 17 (L): H 7.435 7.435 7.912 -0.477 RESID 18 (L): HA 4.323 4.323 4.853 -0.530 RESID 18 (L): H 8.630 8.630 8.813 -0.183 RESID 19 (G): H 8.039 8.039 9.140 -1.101 RESID 20 (K): HA 4.385 4.385 4.797 -0.412 RESID 20 (K): H 8.847 8.847 8.933 -0.086 RESID 21 (C): HA 5.288 5.288 4.858 0.430 RESID 21 (C): H 8.242 8.242 8.809 -0.567 RESID 22 (I): HA 4.266 4.266 4.192 0.074 RESID 22 (I): H 9.030 9.030 9.050 -0.020 RESID 23 (G): H 9.026 9.026 8.545 0.481 RESID 24 (E): HA 4.147 4.147 4.567 -0.420 RESID 24 (E): H 8.856 8.856 8.152 0.704 RESID 25 (E): HA 4.527 4.527 4.289 0.238 RESID 25 (E): H 7.716 7.716 8.440 -0.724 RESID 26 (C): HA 5.030 5.030 4.224 0.806 RESID 26 (C): H 8.670 8.670 7.406 1.264 RESID 27 (K): HA 4.664 4.664 4.669 -0.005 RESID 27 (K): H 9.497 9.497 8.616 0.881 RESID 28 (C): HA 5.697 5.697 5.678 0.019 RESID 28 (C): H 8.533 8.533 8.522 0.011 RESID 29 (V): HA 4.935 4.935 4.753 0.182 RESID 29 (V): H 9.508 9.508 9.076 0.432 N HA C CA CB H RESID 3 (C): ----- 0.038 ----- ----- ----- 1.144 RESID 4 (N): ----- 0.139 ----- ----- ----- 0.010 RESID 5 (L): ----- 0.024 ----- ----- ----- 1.321 RESID 6 (R): ----- 0.286 ----- ----- ----- -0.209 RESID 7 (R): ----- -0.145 ----- ----- ----- 0.028 RESID 8 (C): ----- 0.127 ----- ----- ----- 0.443 RESID 9 (E): ----- -0.176 ----- ----- ----- 0.813 RESID 10 (L): ----- -0.244 ----- ----- ----- 0.075 RESID 11 (S): ----- -0.339 ----- ----- ----- 0.862 RESID 12 (C): ----- -0.250 ----- ----- ----- 0.268 RESID 13 (R): ----- 0.119 ----- ----- ----- 0.137 RESID 14 (S): ----- 0.117 ----- ----- ----- -0.556 RESID 15 (L): ----- 0.204 ----- ----- ----- -0.324 RESID 16 (G): ----- ----- ----- ----- ----- 0.506 RESID 17 (L): ----- -0.528 ----- ----- ----- -0.477 RESID 18 (L): ----- -0.530 ----- ----- ----- -0.183 RESID 19 (G): ----- ----- ----- ----- ----- -1.101 RESID 20 (K): ----- -0.412 ----- ----- ----- -0.086 RESID 21 (C): ----- 0.430 ----- ----- ----- -0.567 RESID 22 (I): ----- 0.074 ----- ----- ----- -0.020 RESID 23 (G): ----- ----- ----- ----- ----- 0.481 RESID 24 (E): ----- -0.420 ----- ----- ----- 0.704 RESID 25 (E): ----- 0.238 ----- ----- ----- -0.724 RESID 26 (C): ----- 0.806 ----- ----- ----- 1.264 RESID 27 (K): ----- -0.005 ----- ----- ----- 0.881 RESID 28 (C): ----- 0.019 ----- ----- ----- 0.011 RESID 29 (V): ----- 0.182 ----- ----- ----- 0.432 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 25 Average Difference: 0.009 +/- 0.310 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: 0.635 ppm Count: 28 Average Difference: -0.200 +/- 0.614 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.662 0.026 RESID 2 (F): H 8.466 8.466 8.224 0.242 RESID 3 (C): HA 4.388 4.388 4.529 -0.141 RESID 3 (C): H 8.244 8.244 6.884 1.360 RESID 4 (N): HA 4.812 4.812 4.570 0.242 RESID 4 (N): H 8.692 8.692 8.768 -0.076 RESID 5 (L): HA 3.979 3.979 3.873 0.106 RESID 5 (L): H 8.793 8.793 7.753 1.040 RESID 6 (R): HA 4.077 4.077 4.160 -0.083 RESID 6 (R): H 8.302 8.302 8.311 -0.009 RESID 7 (R): HA 4.022 4.022 4.561 -0.539 RESID 7 (R): H 7.997 7.997 8.009 -0.012 RESID 8 (C): HA 4.628 4.628 4.229 0.399 RESID 8 (C): H 8.695 8.695 8.600 0.095 RESID 9 (E): HA 3.802 3.802 3.974 -0.172 RESID 9 (E): H 9.049 9.049 8.070 0.979 RESID 10 (L): HA 4.093 4.093 4.169 -0.076 RESID 10 (L): H 8.094 8.094 8.036 0.058 RESID 11 (S): HA 4.297 4.297 4.457 -0.160 RESID 11 (S): H 8.451 8.451 7.782 0.669 RESID 12 (C): HA 4.487 4.487 4.625 -0.138 RESID 12 (C): H 8.280 8.280 7.604 0.676 RESID 13 (R): HA 4.482 4.482 4.177 0.305 RESID 13 (R): H 8.321 8.321 8.612 -0.291 RESID 14 (S): HA 4.384 4.384 4.258 0.126 RESID 14 (S): H 7.714 7.714 8.496 -0.782 RESID 15 (L): HA 4.552 4.552 4.653 -0.101 RESID 15 (L): H 7.395 7.395 7.656 -0.261 RESID 16 (G): H 8.161 8.161 7.783 0.378 RESID 17 (L): HA 4.655 4.655 4.467 0.188 RESID 17 (L): H 7.435 7.435 7.460 -0.025 RESID 18 (L): HA 4.323 4.323 4.552 -0.229 RESID 18 (L): H 8.630 8.630 8.310 0.320 RESID 19 (G): H 8.039 8.039 8.584 -0.545 RESID 20 (K): HA 4.385 4.385 4.540 -0.155 RESID 20 (K): H 8.847 8.847 8.267 0.580 RESID 21 (C): HA 5.288 5.288 4.527 0.761 RESID 21 (C): H 8.242 8.242 8.879 -0.637 RESID 22 (I): HA 4.266 4.266 4.439 -0.173 RESID 22 (I): H 9.030 9.030 8.700 0.330 RESID 23 (G): H 9.026 9.026 8.927 0.099 RESID 24 (E): HA 4.147 4.147 4.458 -0.311 RESID 24 (E): H 8.856 8.856 8.019 0.837 RESID 25 (E): HA 4.527 4.527 4.413 0.114 RESID 25 (E): H 7.716 7.716 7.962 -0.246 RESID 26 (C): HA 5.030 5.030 4.385 0.645 RESID 26 (C): H 8.670 8.670 8.678 -0.008 RESID 27 (K): HA 4.664 4.664 4.588 0.076 RESID 27 (K): H 9.497 9.497 8.468 1.029 RESID 28 (C): HA 5.697 5.697 5.522 0.175 RESID 28 (C): H 8.533 8.533 8.381 0.152 RESID 29 (V): HA 4.935 4.935 4.666 0.269 RESID 29 (V): H 9.508 9.508 8.649 0.859 N HA C CA CB H RESID 3 (C): ----- -0.141 ----- ----- ----- 1.360 RESID 4 (N): ----- 0.242 ----- ----- ----- -0.076 RESID 5 (L): ----- 0.106 ----- ----- ----- 1.040 RESID 6 (R): ----- -0.083 ----- ----- ----- -0.009 RESID 7 (R): ----- -0.539 ----- ----- ----- -0.012 RESID 8 (C): ----- 0.399 ----- ----- ----- 0.095 RESID 9 (E): ----- -0.172 ----- ----- ----- 0.979 RESID 10 (L): ----- -0.076 ----- ----- ----- 0.058 RESID 11 (S): ----- -0.160 ----- ----- ----- 0.669 RESID 12 (C): ----- -0.138 ----- ----- ----- 0.676 RESID 13 (R): ----- 0.305 ----- ----- ----- -0.291 RESID 14 (S): ----- 0.126 ----- ----- ----- -0.782 RESID 15 (L): ----- -0.101 ----- ----- ----- -0.261 RESID 16 (G): ----- ----- ----- ----- ----- 0.378 RESID 17 (L): ----- 0.188 ----- ----- ----- -0.025 RESID 18 (L): ----- -0.229 ----- ----- ----- 0.320 RESID 19 (G): ----- ----- ----- ----- ----- -0.545 RESID 20 (K): ----- -0.155 ----- ----- ----- 0.580 RESID 21 (C): ----- 0.761 ----- ----- ----- -0.637 RESID 22 (I): ----- -0.173 ----- ----- ----- 0.330 RESID 23 (G): ----- ----- ----- ----- ----- 0.099 RESID 24 (E): ----- -0.311 ----- ----- ----- 0.837 RESID 25 (E): ----- 0.114 ----- ----- ----- -0.246 RESID 26 (C): ----- 0.645 ----- ----- ----- -0.008 RESID 27 (K): ----- 0.076 ----- ----- ----- 1.029 RESID 28 (C): ----- 0.175 ----- ----- ----- 0.152 RESID 29 (V): ----- 0.269 ----- ----- ----- 0.859 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 25 Average Difference: -0.046 +/- 0.292 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: 0.586 ppm Count: 28 Average Difference: -0.243 +/- 0.543 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.087 0.601 RESID 2 (F): H 8.466 8.466 8.407 0.059 RESID 3 (C): HA 4.388 4.388 4.429 -0.041 RESID 3 (C): H 8.244 8.244 6.847 1.397 RESID 4 (N): HA 4.812 4.812 4.663 0.149 RESID 4 (N): H 8.692 8.692 8.733 -0.041 RESID 5 (L): HA 3.979 3.979 4.046 -0.067 RESID 5 (L): H 8.793 8.793 7.812 0.981 RESID 6 (R): HA 4.077 4.077 4.220 -0.143 RESID 6 (R): H 8.302 8.302 8.286 0.016 RESID 7 (R): HA 4.022 4.022 4.524 -0.502 RESID 7 (R): H 7.997 7.997 8.093 -0.096 RESID 8 (C): HA 4.628 4.628 4.122 0.506 RESID 8 (C): H 8.695 8.695 8.478 0.217 RESID 9 (E): HA 3.802 3.802 3.930 -0.128 RESID 9 (E): H 9.049 9.049 7.811 1.238 RESID 10 (L): HA 4.093 4.093 4.114 -0.021 RESID 10 (L): H 8.094 8.094 7.597 0.497 RESID 11 (S): HA 4.297 4.297 4.329 -0.032 RESID 11 (S): H 8.451 8.451 8.047 0.404 RESID 12 (C): HA 4.487 4.487 4.591 -0.104 RESID 12 (C): H 8.280 8.280 7.615 0.665 RESID 13 (R): HA 4.482 4.482 4.329 0.153 RESID 13 (R): H 8.321 8.321 8.716 -0.395 RESID 14 (S): HA 4.384 4.384 4.258 0.126 RESID 14 (S): H 7.714 7.714 8.368 -0.654 RESID 15 (L): HA 4.552 4.552 4.604 -0.052 RESID 15 (L): H 7.395 7.395 7.886 -0.491 RESID 16 (G): H 8.161 8.161 7.843 0.318 RESID 17 (L): HA 4.655 4.655 4.413 0.242 RESID 17 (L): H 7.435 7.435 7.302 0.133 RESID 18 (L): HA 4.323 4.323 4.658 -0.335 RESID 18 (L): H 8.630 8.630 8.477 0.153 RESID 19 (G): H 8.039 8.039 8.534 -0.495 RESID 20 (K): HA 4.385 4.385 4.701 -0.316 RESID 20 (K): H 8.847 8.847 8.780 0.068 RESID 21 (C): HA 5.288 5.288 4.705 0.583 RESID 21 (C): H 8.242 8.242 8.824 -0.582 RESID 22 (I): HA 4.266 4.266 4.015 0.251 RESID 22 (I): H 9.030 9.030 8.550 0.480 RESID 23 (G): H 9.026 9.026 8.259 0.767 RESID 24 (E): HA 4.147 4.147 4.534 -0.387 RESID 24 (E): H 8.856 8.856 8.222 0.634 RESID 25 (E): HA 4.527 4.527 4.378 0.149 RESID 25 (E): H 7.716 7.716 7.834 -0.118 RESID 26 (C): HA 5.030 5.030 4.496 0.534 RESID 26 (C): H 8.670 8.670 8.767 -0.097 RESID 27 (K): HA 4.664 4.664 4.670 -0.006 RESID 27 (K): H 9.497 9.497 8.989 0.508 RESID 28 (C): HA 5.697 5.697 5.580 0.117 RESID 28 (C): H 8.533 8.533 8.587 -0.054 RESID 29 (V): HA 4.935 4.935 4.671 0.264 RESID 29 (V): H 9.508 9.508 8.814 0.694 N HA C CA CB H RESID 3 (C): ----- -0.041 ----- ----- ----- 1.397 RESID 4 (N): ----- 0.149 ----- ----- ----- -0.041 RESID 5 (L): ----- -0.067 ----- ----- ----- 0.981 RESID 6 (R): ----- -0.143 ----- ----- ----- 0.016 RESID 7 (R): ----- -0.502 ----- ----- ----- -0.096 RESID 8 (C): ----- 0.506 ----- ----- ----- 0.217 RESID 9 (E): ----- -0.128 ----- ----- ----- 1.238 RESID 10 (L): ----- -0.021 ----- ----- ----- 0.497 RESID 11 (S): ----- -0.032 ----- ----- ----- 0.404 RESID 12 (C): ----- -0.104 ----- ----- ----- 0.665 RESID 13 (R): ----- 0.153 ----- ----- ----- -0.395 RESID 14 (S): ----- 0.126 ----- ----- ----- -0.654 RESID 15 (L): ----- -0.052 ----- ----- ----- -0.491 RESID 16 (G): ----- ----- ----- ----- ----- 0.318 RESID 17 (L): ----- 0.242 ----- ----- ----- 0.133 RESID 18 (L): ----- -0.335 ----- ----- ----- 0.153 RESID 19 (G): ----- ----- ----- ----- ----- -0.495 RESID 20 (K): ----- -0.316 ----- ----- ----- 0.068 RESID 21 (C): ----- 0.583 ----- ----- ----- -0.582 RESID 22 (I): ----- 0.251 ----- ----- ----- 0.480 RESID 23 (G): ----- ----- ----- ----- ----- 0.767 RESID 24 (E): ----- -0.387 ----- ----- ----- 0.634 RESID 25 (E): ----- 0.149 ----- ----- ----- -0.118 RESID 26 (C): ----- 0.534 ----- ----- ----- -0.097 RESID 27 (K): ----- -0.006 ----- ----- ----- 0.508 RESID 28 (C): ----- 0.117 ----- ----- ----- -0.054 RESID 29 (V): ----- 0.264 ----- ----- ----- 0.694 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 25 Average Difference: -0.062 +/- 0.296 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: 0.564 ppm Count: 28 Average Difference: -0.222 +/- 0.528 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.431 0.257 RESID 2 (F): H 8.466 8.466 8.074 0.392 RESID 3 (C): HA 4.388 4.388 4.488 -0.100 RESID 3 (C): H 8.244 8.244 7.290 0.954 RESID 4 (N): HA 4.812 4.812 4.664 0.148 RESID 4 (N): H 8.692 8.692 8.711 -0.019 RESID 5 (L): HA 3.979 3.979 3.964 0.015 RESID 5 (L): H 8.793 8.793 7.501 1.292 RESID 6 (R): HA 4.077 4.077 4.155 -0.078 RESID 6 (R): H 8.302 8.302 8.478 -0.176 RESID 7 (R): HA 4.022 4.022 4.530 -0.508 RESID 7 (R): H 7.997 7.997 7.795 0.202 RESID 8 (C): HA 4.628 4.628 4.078 0.550 RESID 8 (C): H 8.695 8.695 8.382 0.313 RESID 9 (E): HA 3.802 3.802 4.114 -0.312 RESID 9 (E): H 9.049 9.049 8.088 0.961 RESID 10 (L): HA 4.093 4.093 4.146 -0.053 RESID 10 (L): H 8.094 8.094 7.927 0.167 RESID 11 (S): HA 4.297 4.297 4.143 0.154 RESID 11 (S): H 8.451 8.451 7.744 0.707 RESID 12 (C): HA 4.487 4.487 4.414 0.073 RESID 12 (C): H 8.280 8.280 7.959 0.321 RESID 13 (R): HA 4.482 4.482 4.255 0.227 RESID 13 (R): H 8.321 8.321 8.567 -0.246 RESID 14 (S): HA 4.384 4.384 4.242 0.142 RESID 14 (S): H 7.714 7.714 7.822 -0.108 RESID 15 (L): HA 4.552 4.552 4.638 -0.086 RESID 15 (L): H 7.395 7.395 7.954 -0.559 RESID 16 (G): H 8.161 8.161 7.976 0.185 RESID 17 (L): HA 4.655 4.655 4.393 0.262 RESID 17 (L): H 7.435 7.435 7.309 0.126 RESID 18 (L): HA 4.323 4.323 4.782 -0.459 RESID 18 (L): H 8.630 8.630 8.291 0.339 RESID 19 (G): H 8.039 8.039 8.351 -0.312 RESID 20 (K): HA 4.385 4.385 4.740 -0.355 RESID 20 (K): H 8.847 8.847 8.831 0.016 RESID 21 (C): HA 5.288 5.288 4.933 0.355 RESID 21 (C): H 8.242 8.242 8.660 -0.418 RESID 22 (I): HA 4.266 4.266 4.089 0.177 RESID 22 (I): H 9.030 9.030 9.636 -0.606 RESID 23 (G): H 9.026 9.026 8.509 0.517 RESID 24 (E): HA 4.147 4.147 4.576 -0.429 RESID 24 (E): H 8.856 8.856 8.392 0.464 RESID 25 (E): HA 4.527 4.527 4.412 0.115 RESID 25 (E): H 7.716 7.716 8.488 -0.772 RESID 26 (C): HA 5.030 5.030 4.254 0.776 RESID 26 (C): H 8.670 8.670 7.892 0.778 RESID 27 (K): HA 4.664 4.664 4.693 -0.029 RESID 27 (K): H 9.497 9.497 8.985 0.512 RESID 28 (C): HA 5.697 5.697 5.633 0.064 RESID 28 (C): H 8.533 8.533 8.591 -0.058 RESID 29 (V): HA 4.935 4.935 4.730 0.205 RESID 29 (V): H 9.508 9.508 9.068 0.440 N HA C CA CB H RESID 3 (C): ----- -0.100 ----- ----- ----- 0.954 RESID 4 (N): ----- 0.148 ----- ----- ----- -0.019 RESID 5 (L): ----- 0.015 ----- ----- ----- 1.292 RESID 6 (R): ----- -0.078 ----- ----- ----- -0.176 RESID 7 (R): ----- -0.508 ----- ----- ----- 0.202 RESID 8 (C): ----- 0.550 ----- ----- ----- 0.313 RESID 9 (E): ----- -0.312 ----- ----- ----- 0.961 RESID 10 (L): ----- -0.053 ----- ----- ----- 0.167 RESID 11 (S): ----- 0.154 ----- ----- ----- 0.707 RESID 12 (C): ----- 0.073 ----- ----- ----- 0.321 RESID 13 (R): ----- 0.227 ----- ----- ----- -0.246 RESID 14 (S): ----- 0.142 ----- ----- ----- -0.108 RESID 15 (L): ----- -0.086 ----- ----- ----- -0.559 RESID 16 (G): ----- ----- ----- ----- ----- 0.185 RESID 17 (L): ----- 0.262 ----- ----- ----- 0.126 RESID 18 (L): ----- -0.459 ----- ----- ----- 0.339 RESID 19 (G): ----- ----- ----- ----- ----- -0.312 RESID 20 (K): ----- -0.355 ----- ----- ----- 0.016 RESID 21 (C): ----- 0.355 ----- ----- ----- -0.418 RESID 22 (I): ----- 0.177 ----- ----- ----- -0.606 RESID 23 (G): ----- ----- ----- ----- ----- 0.517 RESID 24 (E): ----- -0.429 ----- ----- ----- 0.464 RESID 25 (E): ----- 0.115 ----- ----- ----- -0.772 RESID 26 (C): ----- 0.776 ----- ----- ----- 0.778 RESID 27 (K): ----- -0.029 ----- ----- ----- 0.512 RESID 28 (C): ----- 0.064 ----- ----- ----- -0.058 RESID 29 (V): ----- 0.205 ----- ----- ----- 0.440 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 25 Average Difference: -0.045 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 28 Average Difference: -0.193 +/- 0.500 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.496 0.192 RESID 2 (F): H 8.466 8.466 7.949 0.517 RESID 3 (C): HA 4.388 4.388 4.461 -0.073 RESID 3 (C): H 8.244 8.244 8.352 -0.108 RESID 4 (N): HA 4.812 4.812 4.793 0.019 RESID 4 (N): H 8.692 8.692 8.824 -0.132 RESID 5 (L): HA 3.979 3.979 4.363 -0.384 RESID 5 (L): H 8.793 8.793 8.039 0.754 RESID 6 (R): HA 4.077 4.077 3.956 0.121 RESID 6 (R): H 8.302 8.302 8.508 -0.206 RESID 7 (R): HA 4.022 4.022 4.195 -0.173 RESID 7 (R): H 7.997 7.997 8.495 -0.498 RESID 8 (C): HA 4.628 4.628 4.954 -0.326 RESID 8 (C): H 8.695 8.695 8.071 0.624 RESID 9 (E): HA 3.802 3.802 4.225 -0.423 RESID 9 (E): H 9.049 9.049 8.531 0.518 RESID 10 (L): HA 4.093 4.093 4.122 -0.029 RESID 10 (L): H 8.094 8.094 7.594 0.500 RESID 11 (S): HA 4.297 4.297 4.228 0.069 RESID 11 (S): H 8.451 8.451 8.103 0.348 RESID 12 (C): HA 4.487 4.487 4.278 0.209 RESID 12 (C): H 8.280 8.280 8.684 -0.404 RESID 13 (R): HA 4.482 4.482 4.269 0.213 RESID 13 (R): H 8.321 8.321 7.940 0.381 RESID 14 (S): HA 4.384 4.384 4.331 0.053 RESID 14 (S): H 7.714 7.714 7.879 -0.165 RESID 15 (L): HA 4.552 4.552 4.452 0.100 RESID 15 (L): H 7.395 7.395 7.496 -0.101 RESID 16 (G): H 8.161 8.161 7.576 0.585 RESID 17 (L): HA 4.655 4.655 4.602 0.053 RESID 17 (L): H 7.435 7.435 7.932 -0.497 RESID 18 (L): HA 4.323 4.323 4.650 -0.327 RESID 18 (L): H 8.630 8.630 8.527 0.102 RESID 19 (G): H 8.039 8.039 8.932 -0.893 RESID 20 (K): HA 4.385 4.385 4.786 -0.401 RESID 20 (K): H 8.847 8.847 8.916 -0.069 RESID 21 (C): HA 5.288 5.288 5.404 -0.116 RESID 21 (C): H 8.242 8.242 8.888 -0.646 RESID 22 (I): HA 4.266 4.266 4.266 -0.000 RESID 22 (I): H 9.030 9.030 8.970 0.060 RESID 23 (G): H 9.026 9.026 8.091 0.935 RESID 24 (E): HA 4.147 4.147 4.512 -0.365 RESID 24 (E): H 8.856 8.856 8.288 0.568 RESID 25 (E): HA 4.527 4.527 4.456 0.071 RESID 25 (E): H 7.716 7.716 8.211 -0.495 RESID 26 (C): HA 5.030 5.030 5.056 -0.026 RESID 26 (C): H 8.670 8.670 8.697 -0.027 RESID 27 (K): HA 4.664 4.664 4.800 -0.136 RESID 27 (K): H 9.497 9.497 8.917 0.580 RESID 28 (C): HA 5.697 5.697 5.576 0.121 RESID 28 (C): H 8.533 8.533 8.421 0.112 RESID 29 (V): HA 4.935 4.935 4.678 0.257 RESID 29 (V): H 9.508 9.508 9.082 0.426 N HA C CA CB H RESID 3 (C): ----- -0.073 ----- ----- ----- -0.108 RESID 4 (N): ----- 0.019 ----- ----- ----- -0.132 RESID 5 (L): ----- -0.384 ----- ----- ----- 0.754 RESID 6 (R): ----- 0.121 ----- ----- ----- -0.206 RESID 7 (R): ----- -0.173 ----- ----- ----- -0.498 RESID 8 (C): ----- -0.326 ----- ----- ----- 0.624 RESID 9 (E): ----- -0.423 ----- ----- ----- 0.518 RESID 10 (L): ----- -0.029 ----- ----- ----- 0.500 RESID 11 (S): ----- 0.069 ----- ----- ----- 0.348 RESID 12 (C): ----- 0.209 ----- ----- ----- -0.404 RESID 13 (R): ----- 0.213 ----- ----- ----- 0.381 RESID 14 (S): ----- 0.053 ----- ----- ----- -0.165 RESID 15 (L): ----- 0.100 ----- ----- ----- -0.101 RESID 16 (G): ----- ----- ----- ----- ----- 0.585 RESID 17 (L): ----- 0.053 ----- ----- ----- -0.497 RESID 18 (L): ----- -0.327 ----- ----- ----- 0.102 RESID 19 (G): ----- ----- ----- ----- ----- -0.893 RESID 20 (K): ----- -0.401 ----- ----- ----- -0.069 RESID 21 (C): ----- -0.116 ----- ----- ----- -0.646 RESID 22 (I): ----- -0.000 ----- ----- ----- 0.060 RESID 23 (G): ----- ----- ----- ----- ----- 0.935 RESID 24 (E): ----- -0.365 ----- ----- ----- 0.568 RESID 25 (E): ----- 0.071 ----- ----- ----- -0.495 RESID 26 (C): ----- -0.026 ----- ----- ----- -0.027 RESID 27 (K): ----- -0.136 ----- ----- ----- 0.580 RESID 28 (C): ----- 0.121 ----- ----- ----- 0.112 RESID 29 (V): ----- 0.257 ----- ----- ----- 0.426 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 25 Average Difference: 0.052 +/- 0.212 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: 0.475 ppm Count: 28 Average Difference: -0.099 +/- 0.473 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.103 0.585 RESID 2 (F): H 8.466 8.466 8.513 -0.047 RESID 3 (C): HA 4.388 4.388 4.630 -0.242 RESID 3 (C): H 8.244 8.244 7.724 0.520 RESID 4 (N): HA 4.812 4.812 4.684 0.128 RESID 4 (N): H 8.692 8.692 8.693 -0.001 RESID 5 (L): HA 3.979 3.979 4.094 -0.115 RESID 5 (L): H 8.793 8.793 8.083 0.710 RESID 6 (R): HA 4.077 4.077 4.029 0.048 RESID 6 (R): H 8.302 8.302 8.556 -0.254 RESID 7 (R): HA 4.022 4.022 4.151 -0.129 RESID 7 (R): H 7.997 7.997 8.300 -0.303 RESID 8 (C): HA 4.628 4.628 4.193 0.435 RESID 8 (C): H 8.695 8.695 8.607 0.088 RESID 9 (E): HA 3.802 3.802 4.074 -0.272 RESID 9 (E): H 9.049 9.049 8.166 0.883 RESID 10 (L): HA 4.093 4.093 4.230 -0.137 RESID 10 (L): H 8.094 8.094 7.589 0.505 RESID 11 (S): HA 4.297 4.297 4.306 -0.009 RESID 11 (S): H 8.451 8.451 7.729 0.722 RESID 12 (C): HA 4.487 4.487 4.624 -0.137 RESID 12 (C): H 8.280 8.280 7.663 0.617 RESID 13 (R): HA 4.482 4.482 4.150 0.332 RESID 13 (R): H 8.321 8.321 7.591 0.730 RESID 14 (S): HA 4.384 4.384 4.249 0.135 RESID 14 (S): H 7.714 7.714 8.488 -0.774 RESID 15 (L): HA 4.552 4.552 4.348 0.204 RESID 15 (L): H 7.395 7.395 7.821 -0.426 RESID 16 (G): H 8.161 8.161 7.602 0.559 RESID 17 (L): HA 4.655 4.655 4.155 0.500 RESID 17 (L): H 7.435 7.435 7.806 -0.371 RESID 18 (L): HA 4.323 4.323 4.658 -0.335 RESID 18 (L): H 8.630 8.630 7.953 0.677 RESID 19 (G): H 8.039 8.039 8.527 -0.488 RESID 20 (K): HA 4.385 4.385 4.737 -0.352 RESID 20 (K): H 8.847 8.847 8.851 -0.004 RESID 21 (C): HA 5.288 5.288 4.339 0.949 RESID 21 (C): H 8.242 8.242 8.943 -0.701 RESID 22 (I): HA 4.266 4.266 4.522 -0.256 RESID 22 (I): H 9.030 9.030 9.161 -0.131 RESID 23 (G): H 9.026 9.026 7.770 1.256 RESID 24 (E): HA 4.147 4.147 3.883 0.264 RESID 24 (E): H 8.856 8.856 8.903 -0.047 RESID 25 (E): HA 4.527 4.527 4.460 0.067 RESID 25 (E): H 7.716 7.716 7.851 -0.135 RESID 26 (C): HA 5.030 5.030 5.355 -0.325 RESID 26 (C): H 8.670 8.670 8.455 0.215 RESID 27 (K): HA 4.664 4.664 4.849 -0.185 RESID 27 (K): H 9.497 9.497 8.880 0.617 RESID 28 (C): HA 5.697 5.697 5.612 0.085 RESID 28 (C): H 8.533 8.533 8.495 0.038 RESID 29 (V): HA 4.935 4.935 4.674 0.261 RESID 29 (V): H 9.508 9.508 9.069 0.439 N HA C CA CB H RESID 3 (C): ----- -0.242 ----- ----- ----- 0.520 RESID 4 (N): ----- 0.128 ----- ----- ----- -0.001 RESID 5 (L): ----- -0.115 ----- ----- ----- 0.710 RESID 6 (R): ----- 0.048 ----- ----- ----- -0.254 RESID 7 (R): ----- -0.129 ----- ----- ----- -0.303 RESID 8 (C): ----- 0.435 ----- ----- ----- 0.088 RESID 9 (E): ----- -0.272 ----- ----- ----- 0.883 RESID 10 (L): ----- -0.137 ----- ----- ----- 0.505 RESID 11 (S): ----- -0.009 ----- ----- ----- 0.722 RESID 12 (C): ----- -0.137 ----- ----- ----- 0.617 RESID 13 (R): ----- 0.332 ----- ----- ----- 0.730 RESID 14 (S): ----- 0.135 ----- ----- ----- -0.774 RESID 15 (L): ----- 0.204 ----- ----- ----- -0.426 RESID 16 (G): ----- ----- ----- ----- ----- 0.559 RESID 17 (L): ----- 0.500 ----- ----- ----- -0.371 RESID 18 (L): ----- -0.335 ----- ----- ----- 0.677 RESID 19 (G): ----- ----- ----- ----- ----- -0.488 RESID 20 (K): ----- -0.352 ----- ----- ----- -0.004 RESID 21 (C): ----- 0.949 ----- ----- ----- -0.701 RESID 22 (I): ----- -0.256 ----- ----- ----- -0.131 RESID 23 (G): ----- ----- ----- ----- ----- 1.256 RESID 24 (E): ----- 0.264 ----- ----- ----- -0.047 RESID 25 (E): ----- 0.067 ----- ----- ----- -0.135 RESID 26 (C): ----- -0.325 ----- ----- ----- 0.215 RESID 27 (K): ----- -0.185 ----- ----- ----- 0.617 RESID 28 (C): ----- 0.085 ----- ----- ----- 0.038 RESID 29 (V): ----- 0.261 ----- ----- ----- 0.439 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 25 Average Difference: -0.060 +/- 0.327 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: 0.537 ppm Count: 28 Average Difference: -0.175 +/- 0.517 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.728 -0.040 RESID 2 (F): H 8.466 8.466 8.472 -0.006 RESID 3 (C): HA 4.388 4.388 4.403 -0.015 RESID 3 (C): H 8.244 8.244 7.971 0.273 RESID 4 (N): HA 4.812 4.812 4.599 0.213 RESID 4 (N): H 8.692 8.692 8.680 0.012 RESID 5 (L): HA 3.979 3.979 4.041 -0.062 RESID 5 (L): H 8.793 8.793 7.855 0.938 RESID 6 (R): HA 4.077 4.077 3.940 0.137 RESID 6 (R): H 8.302 8.302 8.594 -0.292 RESID 7 (R): HA 4.022 4.022 4.370 -0.348 RESID 7 (R): H 7.997 7.997 7.585 0.412 RESID 8 (C): HA 4.628 4.628 4.272 0.356 RESID 8 (C): H 8.695 8.695 8.259 0.436 RESID 9 (E): HA 3.802 3.802 4.061 -0.259 RESID 9 (E): H 9.049 9.049 8.221 0.828 RESID 10 (L): HA 4.093 4.093 4.221 -0.128 RESID 10 (L): H 8.094 8.094 7.436 0.658 RESID 11 (S): HA 4.297 4.297 4.282 0.015 RESID 11 (S): H 8.451 8.451 8.608 -0.157 RESID 12 (C): HA 4.487 4.487 4.879 -0.392 RESID 12 (C): H 8.280 8.280 7.583 0.697 RESID 13 (R): HA 4.482 4.482 4.130 0.352 RESID 13 (R): H 8.321 8.321 7.706 0.615 RESID 14 (S): HA 4.384 4.384 4.284 0.100 RESID 14 (S): H 7.714 7.714 8.570 -0.857 RESID 15 (L): HA 4.552 4.552 4.486 0.066 RESID 15 (L): H 7.395 7.395 7.549 -0.154 RESID 16 (G): H 8.161 8.161 7.496 0.665 RESID 17 (L): HA 4.655 4.655 4.040 0.615 RESID 17 (L): H 7.435 7.435 7.694 -0.259 RESID 18 (L): HA 4.323 4.323 4.393 -0.070 RESID 18 (L): H 8.630 8.630 8.802 -0.172 RESID 19 (G): H 8.039 8.039 8.360 -0.321 RESID 20 (K): HA 4.385 4.385 4.734 -0.349 RESID 20 (K): H 8.847 8.847 8.868 -0.021 RESID 21 (C): HA 5.288 5.288 5.389 -0.101 RESID 21 (C): H 8.242 8.242 8.795 -0.553 RESID 22 (I): HA 4.266 4.266 4.593 -0.327 RESID 22 (I): H 9.030 9.030 8.555 0.475 RESID 23 (G): H 9.026 9.026 7.700 1.326 RESID 24 (E): HA 4.147 4.147 4.425 -0.278 RESID 24 (E): H 8.856 8.856 8.442 0.414 RESID 25 (E): HA 4.527 4.527 4.665 -0.138 RESID 25 (E): H 7.716 7.716 7.897 -0.181 RESID 26 (C): HA 5.030 5.030 5.265 -0.235 RESID 26 (C): H 8.670 8.670 8.782 -0.112 RESID 27 (K): HA 4.664 4.664 4.715 -0.050 RESID 27 (K): H 9.497 9.497 9.135 0.362 RESID 28 (C): HA 5.697 5.697 5.630 0.067 RESID 28 (C): H 8.533 8.533 8.383 0.150 RESID 29 (V): HA 4.935 4.935 4.730 0.205 RESID 29 (V): H 9.508 9.508 9.016 0.492 N HA C CA CB H RESID 3 (C): ----- -0.015 ----- ----- ----- 0.273 RESID 4 (N): ----- 0.213 ----- ----- ----- 0.012 RESID 5 (L): ----- -0.062 ----- ----- ----- 0.938 RESID 6 (R): ----- 0.137 ----- ----- ----- -0.292 RESID 7 (R): ----- -0.348 ----- ----- ----- 0.412 RESID 8 (C): ----- 0.356 ----- ----- ----- 0.436 RESID 9 (E): ----- -0.259 ----- ----- ----- 0.828 RESID 10 (L): ----- -0.128 ----- ----- ----- 0.658 RESID 11 (S): ----- 0.015 ----- ----- ----- -0.157 RESID 12 (C): ----- -0.392 ----- ----- ----- 0.697 RESID 13 (R): ----- 0.352 ----- ----- ----- 0.615 RESID 14 (S): ----- 0.100 ----- ----- ----- -0.857 RESID 15 (L): ----- 0.066 ----- ----- ----- -0.154 RESID 16 (G): ----- ----- ----- ----- ----- 0.665 RESID 17 (L): ----- 0.615 ----- ----- ----- -0.259 RESID 18 (L): ----- -0.070 ----- ----- ----- -0.172 RESID 19 (G): ----- ----- ----- ----- ----- -0.321 RESID 20 (K): ----- -0.349 ----- ----- ----- -0.021 RESID 21 (C): ----- -0.101 ----- ----- ----- -0.553 RESID 22 (I): ----- -0.327 ----- ----- ----- 0.475 RESID 23 (G): ----- ----- ----- ----- ----- 1.326 RESID 24 (E): ----- -0.278 ----- ----- ----- 0.414 RESID 25 (E): ----- -0.138 ----- ----- ----- -0.181 RESID 26 (C): ----- -0.235 ----- ----- ----- -0.112 RESID 27 (K): ----- -0.050 ----- ----- ----- 0.362 RESID 28 (C): ----- 0.067 ----- ----- ----- 0.150 RESID 29 (V): ----- 0.205 ----- ----- ----- 0.492 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 25 Average Difference: 0.027 +/- 0.250 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: 0.525 ppm Count: 28 Average Difference: -0.202 +/- 0.493 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 5.072 -0.384 RESID 2 (F): H 8.466 8.466 7.631 0.835 RESID 3 (C): HA 4.388 4.388 4.551 -0.163 RESID 3 (C): H 8.244 8.244 8.285 -0.041 RESID 4 (N): HA 4.812 4.812 4.871 -0.059 RESID 4 (N): H 8.692 8.692 9.080 -0.388 RESID 5 (L): HA 3.979 3.979 4.102 -0.123 RESID 5 (L): H 8.793 8.793 8.098 0.695 RESID 6 (R): HA 4.077 4.077 4.081 -0.004 RESID 6 (R): H 8.302 8.302 8.339 -0.037 RESID 7 (R): HA 4.022 4.022 4.271 -0.249 RESID 7 (R): H 7.997 7.997 7.658 0.339 RESID 8 (C): HA 4.628 4.628 4.135 0.493 RESID 8 (C): H 8.695 8.695 8.382 0.313 RESID 9 (E): HA 3.802 3.802 4.009 -0.207 RESID 9 (E): H 9.049 9.049 8.467 0.582 RESID 10 (L): HA 4.093 4.093 4.134 -0.041 RESID 10 (L): H 8.094 8.094 7.912 0.182 RESID 11 (S): HA 4.297 4.297 4.247 0.050 RESID 11 (S): H 8.451 8.451 8.118 0.333 RESID 12 (C): HA 4.487 4.487 4.377 0.110 RESID 12 (C): H 8.280 8.280 8.311 -0.031 RESID 13 (R): HA 4.482 4.482 4.376 0.106 RESID 13 (R): H 8.321 8.321 7.679 0.642 RESID 14 (S): HA 4.384 4.384 4.217 0.167 RESID 14 (S): H 7.714 7.714 8.025 -0.311 RESID 15 (L): HA 4.552 4.552 4.460 0.092 RESID 15 (L): H 7.395 7.395 7.883 -0.488 RESID 16 (G): H 8.161 8.161 7.668 0.493 RESID 17 (L): HA 4.655 4.655 4.473 0.182 RESID 17 (L): H 7.435 7.435 7.606 -0.171 RESID 18 (L): HA 4.323 4.323 4.580 -0.257 RESID 18 (L): H 8.630 8.630 7.595 1.035 RESID 19 (G): H 8.039 8.039 8.331 -0.292 RESID 20 (K): HA 4.385 4.385 4.848 -0.463 RESID 20 (K): H 8.847 8.847 8.707 0.140 RESID 21 (C): HA 5.288 5.288 4.665 0.623 RESID 21 (C): H 8.242 8.242 8.864 -0.622 RESID 22 (I): HA 4.266 4.266 4.365 -0.099 RESID 22 (I): H 9.030 9.030 8.369 0.661 RESID 23 (G): H 9.026 9.026 8.231 0.795 RESID 24 (E): HA 4.147 4.147 4.375 -0.228 RESID 24 (E): H 8.856 8.856 7.869 0.987 RESID 25 (E): HA 4.527 4.527 4.517 0.010 RESID 25 (E): H 7.716 7.716 7.919 -0.203 RESID 26 (C): HA 5.030 5.030 4.716 0.314 RESID 26 (C): H 8.670 8.670 8.920 -0.250 RESID 27 (K): HA 4.664 4.664 4.731 -0.067 RESID 27 (K): H 9.497 9.497 8.917 0.580 RESID 28 (C): HA 5.697 5.697 5.363 0.334 RESID 28 (C): H 8.533 8.533 8.471 0.062 RESID 29 (V): HA 4.935 4.935 4.644 0.291 RESID 29 (V): H 9.508 9.508 8.899 0.609 N HA C CA CB H RESID 3 (C): ----- -0.163 ----- ----- ----- -0.041 RESID 4 (N): ----- -0.059 ----- ----- ----- -0.388 RESID 5 (L): ----- -0.123 ----- ----- ----- 0.695 RESID 6 (R): ----- -0.004 ----- ----- ----- -0.037 RESID 7 (R): ----- -0.249 ----- ----- ----- 0.339 RESID 8 (C): ----- 0.493 ----- ----- ----- 0.313 RESID 9 (E): ----- -0.207 ----- ----- ----- 0.582 RESID 10 (L): ----- -0.041 ----- ----- ----- 0.182 RESID 11 (S): ----- 0.050 ----- ----- ----- 0.333 RESID 12 (C): ----- 0.110 ----- ----- ----- -0.031 RESID 13 (R): ----- 0.106 ----- ----- ----- 0.642 RESID 14 (S): ----- 0.167 ----- ----- ----- -0.311 RESID 15 (L): ----- 0.092 ----- ----- ----- -0.488 RESID 16 (G): ----- ----- ----- ----- ----- 0.493 RESID 17 (L): ----- 0.182 ----- ----- ----- -0.171 RESID 18 (L): ----- -0.257 ----- ----- ----- 1.035 RESID 19 (G): ----- ----- ----- ----- ----- -0.292 RESID 20 (K): ----- -0.463 ----- ----- ----- 0.140 RESID 21 (C): ----- 0.623 ----- ----- ----- -0.622 RESID 22 (I): ----- -0.099 ----- ----- ----- 0.661 RESID 23 (G): ----- ----- ----- ----- ----- 0.795 RESID 24 (E): ----- -0.228 ----- ----- ----- 0.987 RESID 25 (E): ----- 0.010 ----- ----- ----- -0.203 RESID 26 (C): ----- 0.314 ----- ----- ----- -0.250 RESID 27 (K): ----- -0.067 ----- ----- ----- 0.580 RESID 28 (C): ----- 0.334 ----- ----- ----- 0.062 RESID 29 (V): ----- 0.291 ----- ----- ----- 0.609 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: 25 Average Difference: -0.017 +/- 0.263 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: 0.517 ppm Count: 28 Average Difference: -0.230 +/- 0.471 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.571 0.117 RESID 2 (F): H 8.466 8.466 8.220 0.246 RESID 3 (C): HA 4.388 4.388 4.488 -0.100 RESID 3 (C): H 8.244 8.244 8.134 0.110 RESID 4 (N): HA 4.812 4.812 4.844 -0.032 RESID 4 (N): H 8.692 8.692 8.640 0.052 RESID 5 (L): HA 3.979 3.979 4.035 -0.056 RESID 5 (L): H 8.793 8.793 8.109 0.684 RESID 6 (R): HA 4.077 4.077 4.096 -0.019 RESID 6 (R): H 8.302 8.302 8.700 -0.398 RESID 7 (R): HA 4.022 4.022 4.278 -0.256 RESID 7 (R): H 7.997 7.997 7.771 0.226 RESID 8 (C): HA 4.628 4.628 4.596 0.032 RESID 8 (C): H 8.695 8.695 8.246 0.449 RESID 9 (E): HA 3.802 3.802 3.944 -0.142 RESID 9 (E): H 9.049 9.049 8.397 0.652 RESID 10 (L): HA 4.093 4.093 4.367 -0.274 RESID 10 (L): H 8.094 8.094 8.299 -0.205 RESID 11 (S): HA 4.297 4.297 4.613 -0.316 RESID 11 (S): H 8.451 8.451 7.898 0.553 RESID 12 (C): HA 4.487 4.487 4.617 -0.130 RESID 12 (C): H 8.280 8.280 7.795 0.485 RESID 13 (R): HA 4.482 4.482 4.293 0.189 RESID 13 (R): H 8.321 8.321 8.704 -0.383 RESID 14 (S): HA 4.384 4.384 4.267 0.117 RESID 14 (S): H 7.714 7.714 8.411 -0.697 RESID 15 (L): HA 4.552 4.552 4.562 -0.010 RESID 15 (L): H 7.395 7.395 7.663 -0.268 RESID 16 (G): H 8.161 8.161 7.692 0.469 RESID 17 (L): HA 4.655 4.655 5.035 -0.380 RESID 17 (L): H 7.435 7.435 7.419 0.016 RESID 18 (L): HA 4.323 4.323 4.564 -0.241 RESID 18 (L): H 8.630 8.630 8.197 0.433 RESID 19 (G): H 8.039 8.039 8.575 -0.536 RESID 20 (K): HA 4.385 4.385 4.271 0.114 RESID 20 (K): H 8.847 8.847 7.966 0.881 RESID 21 (C): HA 5.288 5.288 4.525 0.763 RESID 21 (C): H 8.242 8.242 8.070 0.172 RESID 22 (I): HA 4.266 4.266 4.344 -0.078 RESID 22 (I): H 9.030 9.030 8.970 0.060 RESID 23 (G): H 9.026 9.026 8.228 0.798 RESID 24 (E): HA 4.147 4.147 4.603 -0.456 RESID 24 (E): H 8.856 8.856 8.035 0.821 RESID 25 (E): HA 4.527 4.527 4.613 -0.086 RESID 25 (E): H 7.716 7.716 7.501 0.215 RESID 26 (C): HA 5.030 5.030 4.747 0.283 RESID 26 (C): H 8.670 8.670 8.659 0.011 RESID 27 (K): HA 4.664 4.664 4.737 -0.073 RESID 27 (K): H 9.497 9.497 8.571 0.926 RESID 28 (C): HA 5.697 5.697 5.451 0.246 RESID 28 (C): H 8.533 8.533 8.544 -0.011 RESID 29 (V): HA 4.935 4.935 4.638 0.297 RESID 29 (V): H 9.508 9.508 8.575 0.933 N HA C CA CB H RESID 3 (C): ----- -0.100 ----- ----- ----- 0.110 RESID 4 (N): ----- -0.032 ----- ----- ----- 0.052 RESID 5 (L): ----- -0.056 ----- ----- ----- 0.684 RESID 6 (R): ----- -0.019 ----- ----- ----- -0.398 RESID 7 (R): ----- -0.256 ----- ----- ----- 0.226 RESID 8 (C): ----- 0.032 ----- ----- ----- 0.449 RESID 9 (E): ----- -0.142 ----- ----- ----- 0.652 RESID 10 (L): ----- -0.274 ----- ----- ----- -0.205 RESID 11 (S): ----- -0.316 ----- ----- ----- 0.553 RESID 12 (C): ----- -0.130 ----- ----- ----- 0.485 RESID 13 (R): ----- 0.189 ----- ----- ----- -0.383 RESID 14 (S): ----- 0.117 ----- ----- ----- -0.697 RESID 15 (L): ----- -0.010 ----- ----- ----- -0.268 RESID 16 (G): ----- ----- ----- ----- ----- 0.469 RESID 17 (L): ----- -0.380 ----- ----- ----- 0.016 RESID 18 (L): ----- -0.241 ----- ----- ----- 0.433 RESID 19 (G): ----- ----- ----- ----- ----- -0.536 RESID 20 (K): ----- 0.114 ----- ----- ----- 0.881 RESID 21 (C): ----- 0.763 ----- ----- ----- 0.172 RESID 22 (I): ----- -0.078 ----- ----- ----- 0.060 RESID 23 (G): ----- ----- ----- ----- ----- 0.798 RESID 24 (E): ----- -0.456 ----- ----- ----- 0.821 RESID 25 (E): ----- -0.086 ----- ----- ----- 0.215 RESID 26 (C): ----- 0.283 ----- ----- ----- 0.011 RESID 27 (K): ----- -0.073 ----- ----- ----- 0.926 RESID 28 (C): ----- 0.246 ----- ----- ----- -0.011 RESID 29 (V): ----- 0.297 ----- ----- ----- 0.933 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 25 Average Difference: 0.020 +/- 0.258 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: 0.509 ppm Count: 28 Average Difference: -0.239 +/- 0.458 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.574 0.114 RESID 2 (F): H 8.466 8.466 7.876 0.590 RESID 3 (C): HA 4.388 4.388 4.457 -0.069 RESID 3 (C): H 8.244 8.244 7.643 0.601 RESID 4 (N): HA 4.812 4.812 4.513 0.299 RESID 4 (N): H 8.692 8.692 8.855 -0.163 RESID 5 (L): HA 3.979 3.979 3.924 0.055 RESID 5 (L): H 8.793 8.793 7.948 0.845 RESID 6 (R): HA 4.077 4.077 4.121 -0.044 RESID 6 (R): H 8.302 8.302 8.573 -0.271 RESID 7 (R): HA 4.022 4.022 4.294 -0.272 RESID 7 (R): H 7.997 7.997 7.600 0.397 RESID 8 (C): HA 4.628 4.628 4.294 0.334 RESID 8 (C): H 8.695 8.695 8.439 0.256 RESID 9 (E): HA 3.802 3.802 4.009 -0.207 RESID 9 (E): H 9.049 9.049 8.375 0.674 RESID 10 (L): HA 4.093 4.093 4.226 -0.133 RESID 10 (L): H 8.094 8.094 8.178 -0.084 RESID 11 (S): HA 4.297 4.297 4.442 -0.145 RESID 11 (S): H 8.451 8.451 7.848 0.603 RESID 12 (C): HA 4.487 4.487 4.736 -0.249 RESID 12 (C): H 8.280 8.280 7.844 0.436 RESID 13 (R): HA 4.482 4.482 4.275 0.207 RESID 13 (R): H 8.321 8.321 8.568 -0.247 RESID 14 (S): HA 4.384 4.384 4.345 0.039 RESID 14 (S): H 7.714 7.714 8.456 -0.742 RESID 15 (L): HA 4.552 4.552 4.504 0.048 RESID 15 (L): H 7.395 7.395 7.576 -0.181 RESID 16 (G): H 8.161 8.161 7.754 0.407 RESID 17 (L): HA 4.655 4.655 5.015 -0.360 RESID 17 (L): H 7.435 7.435 7.604 -0.169 RESID 18 (L): HA 4.323 4.323 4.522 -0.199 RESID 18 (L): H 8.630 8.630 8.603 0.027 RESID 19 (G): H 8.039 8.039 8.338 -0.299 RESID 20 (K): HA 4.385 4.385 4.809 -0.424 RESID 20 (K): H 8.847 8.847 8.966 -0.119 RESID 21 (C): HA 5.288 5.288 5.193 0.095 RESID 21 (C): H 8.242 8.242 8.642 -0.400 RESID 22 (I): HA 4.266 4.266 4.263 0.003 RESID 22 (I): H 9.030 9.030 9.099 -0.069 RESID 23 (G): H 9.026 9.026 7.441 1.585 RESID 24 (E): HA 4.147 4.147 4.375 -0.228 RESID 24 (E): H 8.856 8.856 8.443 0.413 RESID 25 (E): HA 4.527 4.527 4.498 0.029 RESID 25 (E): H 7.716 7.716 8.032 -0.316 RESID 26 (C): HA 5.030 5.030 4.762 0.268 RESID 26 (C): H 8.670 8.670 8.837 -0.167 RESID 27 (K): HA 4.664 4.664 4.693 -0.029 RESID 27 (K): H 9.497 9.497 8.814 0.683 RESID 28 (C): HA 5.697 5.697 5.635 0.062 RESID 28 (C): H 8.533 8.533 8.494 0.039 RESID 29 (V): HA 4.935 4.935 4.663 0.272 RESID 29 (V): H 9.508 9.508 8.683 0.825 N HA C CA CB H RESID 3 (C): ----- -0.069 ----- ----- ----- 0.601 RESID 4 (N): ----- 0.299 ----- ----- ----- -0.163 RESID 5 (L): ----- 0.055 ----- ----- ----- 0.845 RESID 6 (R): ----- -0.044 ----- ----- ----- -0.271 RESID 7 (R): ----- -0.272 ----- ----- ----- 0.397 RESID 8 (C): ----- 0.334 ----- ----- ----- 0.256 RESID 9 (E): ----- -0.207 ----- ----- ----- 0.674 RESID 10 (L): ----- -0.133 ----- ----- ----- -0.084 RESID 11 (S): ----- -0.145 ----- ----- ----- 0.603 RESID 12 (C): ----- -0.249 ----- ----- ----- 0.436 RESID 13 (R): ----- 0.207 ----- ----- ----- -0.247 RESID 14 (S): ----- 0.039 ----- ----- ----- -0.742 RESID 15 (L): ----- 0.048 ----- ----- ----- -0.181 RESID 16 (G): ----- ----- ----- ----- ----- 0.407 RESID 17 (L): ----- -0.360 ----- ----- ----- -0.169 RESID 18 (L): ----- -0.199 ----- ----- ----- 0.027 RESID 19 (G): ----- ----- ----- ----- ----- -0.299 RESID 20 (K): ----- -0.424 ----- ----- ----- -0.119 RESID 21 (C): ----- 0.095 ----- ----- ----- -0.400 RESID 22 (I): ----- 0.003 ----- ----- ----- -0.069 RESID 23 (G): ----- ----- ----- ----- ----- 1.585 RESID 24 (E): ----- -0.228 ----- ----- ----- 0.413 RESID 25 (E): ----- 0.029 ----- ----- ----- -0.316 RESID 26 (C): ----- 0.268 ----- ----- ----- -0.167 RESID 27 (K): ----- -0.029 ----- ----- ----- 0.683 RESID 28 (C): ----- 0.062 ----- ----- ----- 0.039 RESID 29 (V): ----- 0.272 ----- ----- ----- 0.825 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 25 Average Difference: 0.021 +/- 0.208 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: 0.529 ppm Count: 28 Average Difference: -0.184 +/- 0.505 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.826 -0.138 RESID 2 (F): H 8.466 8.466 8.377 0.089 RESID 3 (C): HA 4.388 4.388 4.684 -0.296 RESID 3 (C): H 8.244 8.244 7.767 0.477 RESID 4 (N): HA 4.812 4.812 4.633 0.179 RESID 4 (N): H 8.692 8.692 8.730 -0.038 RESID 5 (L): HA 3.979 3.979 3.975 0.004 RESID 5 (L): H 8.793 8.793 8.012 0.781 RESID 6 (R): HA 4.077 4.077 4.119 -0.042 RESID 6 (R): H 8.302 8.302 8.477 -0.175 RESID 7 (R): HA 4.022 4.022 4.311 -0.289 RESID 7 (R): H 7.997 7.997 7.782 0.215 RESID 8 (C): HA 4.628 4.628 4.258 0.370 RESID 8 (C): H 8.695 8.695 8.485 0.210 RESID 9 (E): HA 3.802 3.802 3.990 -0.188 RESID 9 (E): H 9.049 9.049 8.012 1.037 RESID 10 (L): HA 4.093 4.093 4.182 -0.089 RESID 10 (L): H 8.094 8.094 8.143 -0.049 RESID 11 (S): HA 4.297 4.297 4.307 -0.010 RESID 11 (S): H 8.451 8.451 7.908 0.543 RESID 12 (C): HA 4.487 4.487 4.645 -0.158 RESID 12 (C): H 8.280 8.280 7.640 0.640 RESID 13 (R): HA 4.482 4.482 4.362 0.120 RESID 13 (R): H 8.321 8.321 8.735 -0.414 RESID 14 (S): HA 4.384 4.384 4.271 0.113 RESID 14 (S): H 7.714 7.714 8.290 -0.576 RESID 15 (L): HA 4.552 4.552 4.655 -0.103 RESID 15 (L): H 7.395 7.395 7.638 -0.243 RESID 16 (G): H 8.161 8.161 7.655 0.506 RESID 17 (L): HA 4.655 4.655 4.450 0.205 RESID 17 (L): H 7.435 7.435 7.949 -0.514 RESID 18 (L): HA 4.323 4.323 4.642 -0.319 RESID 18 (L): H 8.630 8.630 8.832 -0.202 RESID 19 (G): H 8.039 8.039 8.902 -0.863 RESID 20 (K): HA 4.385 4.385 4.738 -0.353 RESID 20 (K): H 8.847 8.847 8.883 -0.036 RESID 21 (C): HA 5.288 5.288 4.676 0.612 RESID 21 (C): H 8.242 8.242 8.948 -0.706 RESID 22 (I): HA 4.266 4.266 4.280 -0.014 RESID 22 (I): H 9.030 9.030 8.917 0.113 RESID 23 (G): H 9.026 9.026 8.139 0.887 RESID 24 (E): HA 4.147 4.147 4.404 -0.258 RESID 24 (E): H 8.856 8.856 8.546 0.310 RESID 25 (E): HA 4.527 4.527 4.547 -0.020 RESID 25 (E): H 7.716 7.716 7.983 -0.267 RESID 26 (C): HA 5.030 5.030 5.102 -0.072 RESID 26 (C): H 8.670 8.670 8.585 0.085 RESID 27 (K): HA 4.664 4.664 4.769 -0.105 RESID 27 (K): H 9.497 9.497 8.993 0.504 RESID 28 (C): HA 5.697 5.697 5.626 0.071 RESID 28 (C): H 8.533 8.533 8.509 0.024 RESID 29 (V): HA 4.935 4.935 4.755 0.180 RESID 29 (V): H 9.508 9.508 8.683 0.825 N HA C CA CB H RESID 3 (C): ----- -0.296 ----- ----- ----- 0.477 RESID 4 (N): ----- 0.179 ----- ----- ----- -0.038 RESID 5 (L): ----- 0.004 ----- ----- ----- 0.781 RESID 6 (R): ----- -0.042 ----- ----- ----- -0.175 RESID 7 (R): ----- -0.289 ----- ----- ----- 0.215 RESID 8 (C): ----- 0.370 ----- ----- ----- 0.210 RESID 9 (E): ----- -0.188 ----- ----- ----- 1.037 RESID 10 (L): ----- -0.089 ----- ----- ----- -0.049 RESID 11 (S): ----- -0.010 ----- ----- ----- 0.543 RESID 12 (C): ----- -0.158 ----- ----- ----- 0.640 RESID 13 (R): ----- 0.120 ----- ----- ----- -0.414 RESID 14 (S): ----- 0.113 ----- ----- ----- -0.576 RESID 15 (L): ----- -0.103 ----- ----- ----- -0.243 RESID 16 (G): ----- ----- ----- ----- ----- 0.506 RESID 17 (L): ----- 0.205 ----- ----- ----- -0.514 RESID 18 (L): ----- -0.319 ----- ----- ----- -0.202 RESID 19 (G): ----- ----- ----- ----- ----- -0.863 RESID 20 (K): ----- -0.353 ----- ----- ----- -0.036 RESID 21 (C): ----- 0.612 ----- ----- ----- -0.706 RESID 22 (I): ----- -0.014 ----- ----- ----- 0.113 RESID 23 (G): ----- ----- ----- ----- ----- 0.887 RESID 24 (E): ----- -0.258 ----- ----- ----- 0.310 RESID 25 (E): ----- -0.020 ----- ----- ----- -0.267 RESID 26 (C): ----- -0.072 ----- ----- ----- 0.085 RESID 27 (K): ----- -0.105 ----- ----- ----- 0.504 RESID 28 (C): ----- 0.071 ----- ----- ----- 0.024 RESID 29 (V): ----- 0.180 ----- ----- ----- 0.825 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: 25 Average Difference: 0.024 +/- 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: 0.501 ppm Count: 28 Average Difference: -0.113 +/- 0.497 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.855 -0.167 RESID 2 (F): H 8.466 8.466 7.704 0.762 RESID 3 (C): HA 4.388 4.388 4.729 -0.341 RESID 3 (C): H 8.244 8.244 7.654 0.590 RESID 4 (N): HA 4.812 4.812 4.652 0.160 RESID 4 (N): H 8.692 8.692 8.845 -0.153 RESID 5 (L): HA 3.979 3.979 4.105 -0.126 RESID 5 (L): H 8.793 8.793 7.982 0.811 RESID 6 (R): HA 4.077 4.077 4.175 -0.098 RESID 6 (R): H 8.302 8.302 8.297 0.005 RESID 7 (R): HA 4.022 4.022 4.368 -0.346 RESID 7 (R): H 7.997 7.997 7.926 0.071 RESID 8 (C): HA 4.628 4.628 4.105 0.523 RESID 8 (C): H 8.695 8.695 8.626 0.069 RESID 9 (E): HA 3.802 3.802 4.031 -0.229 RESID 9 (E): H 9.049 9.049 8.302 0.747 RESID 10 (L): HA 4.093 4.093 4.227 -0.134 RESID 10 (L): H 8.094 8.094 7.437 0.657 RESID 11 (S): HA 4.297 4.297 4.494 -0.197 RESID 11 (S): H 8.451 8.451 7.695 0.756 RESID 12 (C): HA 4.487 4.487 4.285 0.202 RESID 12 (C): H 8.280 8.280 8.667 -0.387 RESID 13 (R): HA 4.482 4.482 4.167 0.315 RESID 13 (R): H 8.321 8.321 7.866 0.455 RESID 14 (S): HA 4.384 4.384 4.232 0.152 RESID 14 (S): H 7.714 7.714 7.573 0.141 RESID 15 (L): HA 4.552 4.552 4.254 0.298 RESID 15 (L): H 7.395 7.395 7.585 -0.190 RESID 16 (G): H 8.161 8.161 7.961 0.200 RESID 17 (L): HA 4.655 4.655 4.480 0.175 RESID 17 (L): H 7.435 7.435 7.858 -0.423 RESID 18 (L): HA 4.323 4.323 4.549 -0.226 RESID 18 (L): H 8.630 8.630 8.531 0.099 RESID 19 (G): H 8.039 8.039 8.349 -0.310 RESID 20 (K): HA 4.385 4.385 4.729 -0.344 RESID 20 (K): H 8.847 8.847 8.856 -0.009 RESID 21 (C): HA 5.288 5.288 4.882 0.406 RESID 21 (C): H 8.242 8.242 8.851 -0.609 RESID 22 (I): HA 4.266 4.266 4.377 -0.111 RESID 22 (I): H 9.030 9.030 8.839 0.191 RESID 23 (G): H 9.026 9.026 7.511 1.515 RESID 24 (E): HA 4.147 4.147 4.708 -0.561 RESID 24 (E): H 8.856 8.856 8.360 0.496 RESID 25 (E): HA 4.527 4.527 4.575 -0.048 RESID 25 (E): H 7.716 7.716 8.095 -0.379 RESID 26 (C): HA 5.030 5.030 5.249 -0.219 RESID 26 (C): H 8.670 8.670 8.701 -0.031 RESID 27 (K): HA 4.664 4.664 4.714 -0.050 RESID 27 (K): H 9.497 9.497 9.000 0.497 RESID 28 (C): HA 5.697 5.697 5.554 0.143 RESID 28 (C): H 8.533 8.533 8.465 0.068 RESID 29 (V): HA 4.935 4.935 4.608 0.327 RESID 29 (V): H 9.508 9.508 8.935 0.573 N HA C CA CB H RESID 3 (C): ----- -0.341 ----- ----- ----- 0.590 RESID 4 (N): ----- 0.160 ----- ----- ----- -0.153 RESID 5 (L): ----- -0.126 ----- ----- ----- 0.811 RESID 6 (R): ----- -0.098 ----- ----- ----- 0.005 RESID 7 (R): ----- -0.346 ----- ----- ----- 0.071 RESID 8 (C): ----- 0.523 ----- ----- ----- 0.069 RESID 9 (E): ----- -0.229 ----- ----- ----- 0.747 RESID 10 (L): ----- -0.134 ----- ----- ----- 0.657 RESID 11 (S): ----- -0.197 ----- ----- ----- 0.756 RESID 12 (C): ----- 0.202 ----- ----- ----- -0.387 RESID 13 (R): ----- 0.315 ----- ----- ----- 0.455 RESID 14 (S): ----- 0.152 ----- ----- ----- 0.141 RESID 15 (L): ----- 0.298 ----- ----- ----- -0.190 RESID 16 (G): ----- ----- ----- ----- ----- 0.200 RESID 17 (L): ----- 0.175 ----- ----- ----- -0.423 RESID 18 (L): ----- -0.226 ----- ----- ----- 0.099 RESID 19 (G): ----- ----- ----- ----- ----- -0.310 RESID 20 (K): ----- -0.344 ----- ----- ----- -0.009 RESID 21 (C): ----- 0.406 ----- ----- ----- -0.609 RESID 22 (I): ----- -0.111 ----- ----- ----- 0.191 RESID 23 (G): ----- ----- ----- ----- ----- 1.515 RESID 24 (E): ----- -0.561 ----- ----- ----- 0.496 RESID 25 (E): ----- -0.048 ----- ----- ----- -0.379 RESID 26 (C): ----- -0.219 ----- ----- ----- -0.031 RESID 27 (K): ----- -0.050 ----- ----- ----- 0.497 RESID 28 (C): ----- 0.143 ----- ----- ----- 0.068 RESID 29 (V): ----- 0.327 ----- ----- ----- 0.573 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 25 Average Difference: 0.020 +/- 0.275 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: 0.521 ppm Count: 28 Average Difference: -0.222 +/- 0.480 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.688 4.688 4.263 0.425 RESID 2 (F): H 8.466 8.466 8.525 -0.059 RESID 3 (C): HA 4.388 4.388 4.381 0.007 RESID 3 (C): H 8.244 8.244 8.078 0.166 RESID 4 (N): HA 4.812 4.812 4.739 0.073 RESID 4 (N): H 8.692 8.692 8.868 -0.176 RESID 5 (L): HA 3.979 3.979 3.924 0.055 RESID 5 (L): H 8.793 8.793 7.922 0.871 RESID 6 (R): HA 4.077 4.077 4.132 -0.055 RESID 6 (R): H 8.302 8.302 8.383 -0.081 RESID 7 (R): HA 4.022 4.022 4.506 -0.484 RESID 7 (R): H 7.997 7.997 7.933 0.064 RESID 8 (C): HA 4.628 4.628 4.361 0.267 RESID 8 (C): H 8.695 8.695 8.540 0.155 RESID 9 (E): HA 3.802 3.802 3.998 -0.196 RESID 9 (E): H 9.049 9.049 8.598 0.451 RESID 10 (L): HA 4.093 4.093 4.195 -0.102 RESID 10 (L): H 8.094 8.094 7.425 0.669 RESID 11 (S): HA 4.297 4.297 4.347 -0.050 RESID 11 (S): H 8.451 8.451 7.857 0.594 RESID 12 (C): HA 4.487 4.487 4.733 -0.246 RESID 12 (C): H 8.280 8.280 8.037 0.243 RESID 13 (R): HA 4.482 4.482 3.992 0.490 RESID 13 (R): H 8.321 8.321 8.061 0.260 RESID 14 (S): HA 4.384 4.384 4.296 0.088 RESID 14 (S): H 7.714 7.714 8.324 -0.610 RESID 15 (L): HA 4.552 4.552 4.618 -0.066 RESID 15 (L): H 7.395 7.395 7.486 -0.091 RESID 16 (G): H 8.161 8.161 7.638 0.523 RESID 17 (L): HA 4.655 4.655 4.428 0.227 RESID 17 (L): H 7.435 7.435 7.372 0.063 RESID 18 (L): HA 4.323 4.323 4.309 0.014 RESID 18 (L): H 8.630 8.630 7.847 0.783 RESID 19 (G): H 8.039 8.039 8.570 -0.531 RESID 20 (K): HA 4.385 4.385 4.207 0.178 RESID 20 (K): H 8.847 8.847 7.739 1.108 RESID 21 (C): HA 5.288 5.288 5.068 0.220 RESID 21 (C): H 8.242 8.242 8.247 -0.005 RESID 22 (I): HA 4.266 4.266 4.444 -0.178 RESID 22 (I): H 9.030 9.030 8.120 0.910 RESID 23 (G): H 9.026 9.026 8.350 0.676 RESID 24 (E): HA 4.147 4.147 4.621 -0.474 RESID 24 (E): H 8.856 8.856 8.468 0.388 RESID 25 (E): HA 4.527 4.527 4.437 0.090 RESID 25 (E): H 7.716 7.716 7.880 -0.164 RESID 26 (C): HA 5.030 5.030 4.571 0.459 RESID 26 (C): H 8.670 8.670 8.835 -0.165 RESID 27 (K): HA 4.664 4.664 4.753 -0.089 RESID 27 (K): H 9.497 9.497 8.683 0.814 RESID 28 (C): HA 5.697 5.697 5.500 0.197 RESID 28 (C): H 8.533 8.533 8.337 0.196 RESID 29 (V): HA 4.935 4.935 4.748 0.187 RESID 29 (V): H 9.508 9.508 9.025 0.483 N HA C CA CB H RESID 3 (C): ----- 0.007 ----- ----- ----- 0.166 RESID 4 (N): ----- 0.073 ----- ----- ----- -0.176 RESID 5 (L): ----- 0.055 ----- ----- ----- 0.871 RESID 6 (R): ----- -0.055 ----- ----- ----- -0.081 RESID 7 (R): ----- -0.484 ----- ----- ----- 0.064 RESID 8 (C): ----- 0.267 ----- ----- ----- 0.155 RESID 9 (E): ----- -0.196 ----- ----- ----- 0.451 RESID 10 (L): ----- -0.102 ----- ----- ----- 0.669 RESID 11 (S): ----- -0.050 ----- ----- ----- 0.594 RESID 12 (C): ----- -0.246 ----- ----- ----- 0.243 RESID 13 (R): ----- 0.490 ----- ----- ----- 0.260 RESID 14 (S): ----- 0.088 ----- ----- ----- -0.610 RESID 15 (L): ----- -0.066 ----- ----- ----- -0.091 RESID 16 (G): ----- ----- ----- ----- ----- 0.523 RESID 17 (L): ----- 0.227 ----- ----- ----- 0.063 RESID 18 (L): ----- 0.014 ----- ----- ----- 0.783 RESID 19 (G): ----- ----- ----- ----- ----- -0.531 RESID 20 (K): ----- 0.178 ----- ----- ----- 1.108 RESID 21 (C): ----- 0.220 ----- ----- ----- -0.005 RESID 22 (I): ----- -0.178 ----- ----- ----- 0.910 RESID 23 (G): ----- ----- ----- ----- ----- 0.676 RESID 24 (E): ----- -0.474 ----- ----- ----- 0.388 RESID 25 (E): ----- 0.090 ----- ----- ----- -0.164 RESID 26 (C): ----- 0.459 ----- ----- ----- -0.165 RESID 27 (K): ----- -0.089 ----- ----- ----- 0.814 RESID 28 (C): ----- 0.197 ----- ----- ----- 0.196 RESID 29 (V): ----- 0.187 ----- ----- ----- 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: 0.249 ppm Count: 25 Average Difference: -0.042 +/- 0.251 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: 0.507 ppm Count: 28 Average Difference: -0.269 +/- 0.437 ppm