For BMRB entry 18300: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.233 -0.888 RESID 3 (C): CA 53.485 53.485 54.423 -0.938 RESID 3 (C): CB 43.302 43.302 29.401 13.901 RESID 3 (C): H 7.453 7.453 7.565 -0.112 RESID 4 (A): HA 4.569 4.569 4.708 -0.139 RESID 4 (A): CA 50.700 50.700 50.508 0.192 RESID 4 (A): CB 23.045 23.045 20.922 2.123 RESID 4 (A): H 8.479 8.479 8.317 0.162 RESID 5 (F): HA 4.579 4.579 4.792 -0.213 RESID 5 (F): CA 55.510 55.510 54.994 0.516 RESID 5 (F): CB 39.865 39.865 40.414 -0.549 RESID 5 (F): H 7.862 7.862 7.523 0.339 RESID 6 (E): HA 3.641 3.641 3.987 -0.346 RESID 6 (E): CA 57.762 57.762 58.258 -0.496 RESID 6 (E): CB 27.895 27.895 29.630 -1.735 RESID 6 (E): H 8.271 8.271 8.644 -0.373 RESID 7 (G): CA 44.931 44.931 44.843 0.088 RESID 7 (G): H 9.358 9.358 8.553 0.805 RESID 8 (E): HA 4.632 4.632 4.660 -0.028 RESID 8 (E): CA 53.905 53.905 54.167 -0.262 RESID 8 (E): CB 33.672 33.672 31.126 2.546 RESID 8 (E): H 7.811 7.811 7.689 0.122 RESID 9 (S): HA 4.969 4.969 5.340 -0.371 RESID 9 (S): CA 59.134 59.134 57.054 2.080 RESID 9 (S): CB 64.097 64.097 64.687 -0.590 RESID 9 (S): H 8.309 8.309 8.314 -0.005 RESID 10 (C): HA 5.387 5.387 4.910 0.477 RESID 10 (C): CA 52.922 52.922 57.069 -4.147 RESID 10 (C): CB 51.011 51.011 29.684 21.327 RESID 10 (C): H 8.540 8.540 8.992 -0.452 RESID 11 (N): HA 5.385 5.385 5.110 0.275 RESID 11 (N): CA 52.927 52.927 52.441 0.486 RESID 11 (N): CB 42.843 42.843 40.079 2.764 RESID 11 (N): H 8.727 8.727 8.505 0.222 RESID 12 (V): HA 3.650 3.650 3.939 -0.289 RESID 12 (V): CA 65.416 65.416 63.370 2.046 RESID 12 (V): CB 31.816 31.816 31.043 0.773 RESID 12 (V): H 8.498 8.498 8.448 0.050 RESID 13 (Q): HA 4.273 4.273 4.287 -0.014 RESID 13 (Q): CA 53.999 53.999 57.037 -3.038 RESID 13 (Q): CB 30.235 30.235 29.907 0.328 RESID 13 (Q): H 7.749 7.749 7.664 0.085 RESID 14 (F): HA 4.832 4.832 4.735 0.097 RESID 14 (F): CA 58.196 58.196 57.795 0.401 RESID 14 (F): CB 42.137 42.137 40.574 1.563 RESID 14 (F): H 8.178 8.178 6.924 1.254 RESID 15 (Y): HA 4.821 4.821 5.149 -0.328 RESID 15 (Y): CA 57.446 57.446 55.191 2.255 RESID 15 (Y): CB 39.031 39.031 40.792 -1.761 RESID 15 (Y): H 8.605 8.605 7.516 1.089 RESID 16 (P): HA 4.267 4.267 4.478 -0.211 RESID 16 (P): CA 62.374 62.374 62.129 0.245 RESID 16 (P): CB 31.993 31.993 33.496 -1.503 RESID 17 (C): HA 4.841 4.841 4.659 0.182 RESID 17 (C): CA 55.895 55.895 58.179 -2.284 RESID 17 (C): CB 40.665 40.665 28.307 12.358 RESID 17 (C): H 8.138 8.138 8.286 -0.148 RESID 18 (C): HA 4.516 4.516 4.679 -0.163 RESID 18 (C): CA 53.001 53.001 57.212 -4.211 RESID 18 (C): CB 38.709 38.709 25.621 13.088 RESID 18 (C): H 9.645 9.645 8.679 0.966 RESID 19 (P): HA 4.466 4.466 4.497 -0.031 RESID 19 (P): CA 63.016 63.016 62.912 0.104 RESID 19 (P): CB 32.092 32.092 32.428 -0.336 RESID 20 (G): CA 45.816 45.816 45.199 0.617 RESID 20 (G): H 8.510 8.510 8.704 -0.194 RESID 21 (L): HA 4.604 4.604 4.406 0.198 RESID 21 (L): CA 53.910 53.910 55.158 -1.248 RESID 21 (L): CB 43.924 43.924 43.118 0.806 RESID 21 (L): H 7.616 7.616 8.021 -0.405 RESID 22 (G): CA 46.280 46.280 44.297 1.983 RESID 22 (G): H 8.351 8.351 7.954 0.397 RESID 23 (L): HA 4.927 4.927 5.701 -0.774 RESID 23 (L): CA 50.764 50.764 53.362 -2.598 RESID 23 (L): CB 44.260 44.260 45.621 -1.361 RESID 23 (L): H 7.695 7.695 7.804 -0.109 RESID 24 (T): HA 4.370 4.370 4.604 -0.234 RESID 24 (T): CA 60.616 60.616 60.654 -0.038 RESID 24 (T): CB 70.621 70.621 71.689 -1.067 RESID 24 (T): H 9.043 9.043 8.891 0.152 RESID 25 (C): HA 4.697 4.697 5.172 -0.475 RESID 25 (C): CA 54.828 54.828 58.349 -3.521 RESID 25 (C): CB 40.389 40.389 27.479 12.910 RESID 25 (C): H 8.099 8.099 8.780 -0.681 RESID 26 (I): HA 4.628 4.628 4.512 0.116 RESID 26 (I): CA 56.991 56.991 59.217 -2.226 RESID 26 (I): CB 41.001 41.001 40.906 0.095 RESID 26 (I): H 8.555 8.555 8.705 -0.150 RESID 27 (P): HA 4.543 4.543 4.407 0.136 RESID 27 (P): CA 64.330 64.330 63.349 0.981 RESID 27 (P): CB 33.850 33.850 32.427 1.423 RESID 28 (G): CA 47.075 47.075 45.144 1.931 RESID 28 (G): H 7.880 7.880 8.387 -0.507 RESID 29 (N): HA 5.021 5.021 5.015 0.006 RESID 29 (N): CA 50.907 50.907 51.843 -0.936 RESID 29 (N): CB 38.690 38.690 38.630 0.059 RESID 29 (N): H 7.996 7.996 7.766 0.230 RESID 30 (P): HA 4.354 4.354 4.552 -0.198 RESID 30 (P): CA 63.520 63.520 63.589 -0.069 RESID 30 (P): CB 34.734 34.734 32.803 1.931 RESID 31 (D): HA 5.861 5.861 4.839 1.022 RESID 31 (D): CA 52.483 52.483 54.957 -2.474 RESID 31 (D): CB 40.028 40.028 42.508 -2.480 RESID 31 (D): H 8.148 8.148 7.704 0.444 RESID 32 (G): CA 47.046 47.046 44.856 2.190 RESID 32 (G): H 8.459 8.459 8.261 0.198 RESID 33 (T): HA 4.835 4.835 5.055 -0.220 RESID 33 (T): CA 61.752 61.752 61.225 0.527 RESID 33 (T): CB 71.796 71.796 71.498 0.298 RESID 33 (T): H 8.667 8.667 8.176 0.491 RESID 34 (C): HA 5.129 5.129 5.138 -0.009 RESID 34 (C): CA 56.349 56.349 59.447 -3.098 RESID 34 (C): CB 42.033 42.033 25.840 16.193 RESID 34 (C): H 8.253 8.253 8.655 -0.402 RESID 35 (Y): HA 4.856 4.856 4.802 0.054 RESID 35 (Y): CA 56.725 56.725 56.102 0.623 RESID 35 (Y): CB 42.482 42.482 42.782 -0.300 RESID 35 (Y): H 9.299 9.299 9.049 0.250 RESID 36 (Y): HA 4.827 4.827 5.521 -0.694 RESID 36 (Y): CA 58.241 58.241 57.972 0.269 RESID 36 (Y): CB 39.095 39.095 39.815 -0.720 RESID 36 (Y): H 8.548 8.548 8.872 -0.324 N HA C CA CB H RESID 4 (A): ----- -0.139 ----- 0.192 2.123 0.162 RESID 5 (F): ----- -0.213 ----- 0.516 -0.549 0.339 RESID 6 (E): ----- -0.346 ----- -0.496 -1.735 -0.373 RESID 7 (G): ----- ----- ----- 0.088 ----- 0.805 RESID 8 (E): ----- -0.028 ----- -0.262 2.546 0.122 RESID 9 (S): ----- -0.371 ----- 2.080 -0.590 -0.005 RESID 10 (C): ----- 0.477 ----- -4.147 21.327 -0.452 RESID 11 (N): ----- 0.275 ----- 0.486 2.764 0.222 RESID 12 (V): ----- -0.289 ----- 2.046 0.773 0.050 RESID 13 (Q): ----- -0.014 ----- -3.038 0.328 0.085 RESID 14 (F): ----- 0.097 ----- 0.401 1.563 1.254 RESID 15 (Y): ----- -0.328 ----- 2.255 -1.761 1.089 RESID 16 (P): ----- -0.211 ----- 0.245 -1.503 ----- RESID 17 (C): ----- 0.182 ----- -2.284 12.358 -0.148 RESID 18 (C): ----- -0.163 ----- -4.211 13.088 0.966 RESID 19 (P): ----- -0.031 ----- 0.104 -0.336 ----- RESID 20 (G): ----- ----- ----- 0.617 ----- -0.194 RESID 21 (L): ----- 0.198 ----- -1.248 0.806 -0.405 RESID 22 (G): ----- ----- ----- 1.983 ----- 0.397 RESID 23 (L): ----- -0.774 ----- -2.598 -1.361 -0.109 RESID 24 (T): ----- -0.234 ----- -0.038 -1.067 0.152 RESID 25 (C): ----- -0.475 ----- -3.521 12.910 -0.681 RESID 26 (I): ----- 0.116 ----- -2.226 0.095 -0.150 RESID 27 (P): ----- 0.136 ----- 0.981 1.423 ----- RESID 28 (G): ----- ----- ----- 1.931 ----- -0.507 RESID 29 (N): ----- 0.006 ----- -0.936 0.059 0.230 RESID 30 (P): ----- -0.198 ----- -0.069 1.931 ----- RESID 31 (D): ----- 1.022 ----- -2.474 -2.480 0.444 RESID 32 (G): ----- ----- ----- 2.190 ----- 0.198 RESID 33 (T): ----- -0.220 ----- 0.527 0.298 0.491 RESID 34 (C): ----- -0.009 ----- -3.098 16.193 -0.402 RESID 35 (Y): ----- 0.054 ----- 0.623 -0.300 0.250 RESID 36 (Y): ----- -0.694 ----- 0.269 -0.720 -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: 0.413 ppm Count: 39 Average Difference: 0.083 +/- 0.410 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: 1.892 ppm Count: 34 Average Difference: 0.413 +/- 1.874 ppm DATA CS_STAT_INFO CB RMS: 7.067 ppm Count: 29 Average Difference: -3.175 +/- 6.425 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 30 Average Difference: -0.113 +/- 0.475 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.301 -0.956 RESID 3 (C): CA 53.485 53.485 54.510 -1.025 RESID 3 (C): CB 43.302 43.302 29.482 13.820 RESID 3 (C): H 7.453 7.453 7.618 -0.165 RESID 4 (A): HA 4.569 4.569 4.733 -0.164 RESID 4 (A): CA 50.700 50.700 50.539 0.161 RESID 4 (A): CB 23.045 23.045 20.852 2.193 RESID 4 (A): H 8.479 8.479 8.391 0.088 RESID 5 (F): HA 4.579 4.579 4.781 -0.202 RESID 5 (F): CA 55.510 55.510 55.117 0.393 RESID 5 (F): CB 39.865 39.865 40.404 -0.539 RESID 5 (F): H 7.862 7.862 7.550 0.312 RESID 6 (E): HA 3.641 3.641 4.107 -0.466 RESID 6 (E): CA 57.762 57.762 57.994 -0.232 RESID 6 (E): CB 27.895 27.895 29.746 -1.851 RESID 6 (E): H 8.271 8.271 8.591 -0.320 RESID 7 (G): CA 44.931 44.931 44.943 -0.012 RESID 7 (G): H 9.358 9.358 8.497 0.861 RESID 8 (E): HA 4.632 4.632 4.678 -0.046 RESID 8 (E): CA 53.905 53.905 53.870 0.035 RESID 8 (E): CB 33.672 33.672 31.406 2.266 RESID 8 (E): H 7.811 7.811 7.719 0.092 RESID 9 (S): HA 4.969 4.969 5.391 -0.422 RESID 9 (S): CA 59.134 59.134 57.256 1.878 RESID 9 (S): CB 64.097 64.097 64.608 -0.511 RESID 9 (S): H 8.309 8.309 8.275 0.034 RESID 10 (C): HA 5.387 5.387 4.827 0.560 RESID 10 (C): CA 52.922 52.922 57.130 -4.208 RESID 10 (C): CB 51.011 51.011 29.486 21.525 RESID 10 (C): H 8.540 8.540 8.992 -0.452 RESID 11 (N): HA 5.385 5.385 5.135 0.250 RESID 11 (N): CA 52.927 52.927 52.457 0.470 RESID 11 (N): CB 42.843 42.843 40.162 2.681 RESID 11 (N): H 8.727 8.727 8.489 0.238 RESID 12 (V): HA 3.650 3.650 3.910 -0.260 RESID 12 (V): CA 65.416 65.416 63.392 2.024 RESID 12 (V): CB 31.816 31.816 30.985 0.831 RESID 12 (V): H 8.498 8.498 8.466 0.032 RESID 13 (Q): HA 4.273 4.273 4.221 0.052 RESID 13 (Q): CA 53.999 53.999 57.112 -3.113 RESID 13 (Q): CB 30.235 30.235 29.858 0.377 RESID 13 (Q): H 7.749 7.749 7.667 0.082 RESID 14 (F): HA 4.832 4.832 4.692 0.140 RESID 14 (F): CA 58.196 58.196 57.688 0.508 RESID 14 (F): CB 42.137 42.137 40.232 1.905 RESID 14 (F): H 8.178 8.178 6.963 1.215 RESID 15 (Y): HA 4.821 4.821 5.188 -0.367 RESID 15 (Y): CA 57.446 57.446 55.206 2.240 RESID 15 (Y): CB 39.031 39.031 40.646 -1.615 RESID 15 (Y): H 8.605 8.605 7.514 1.091 RESID 16 (P): HA 4.267 4.267 4.490 -0.223 RESID 16 (P): CA 62.374 62.374 62.103 0.271 RESID 16 (P): CB 31.993 31.993 33.466 -1.473 RESID 17 (C): HA 4.841 4.841 4.687 0.154 RESID 17 (C): CA 55.895 55.895 58.182 -2.287 RESID 17 (C): CB 40.665 40.665 28.337 12.328 RESID 17 (C): H 8.138 8.138 8.272 -0.134 RESID 18 (C): HA 4.516 4.516 4.683 -0.167 RESID 18 (C): CA 53.001 53.001 57.200 -4.199 RESID 18 (C): CB 38.709 38.709 25.603 13.106 RESID 18 (C): H 9.645 9.645 8.688 0.957 RESID 19 (P): HA 4.466 4.466 4.499 -0.033 RESID 19 (P): CA 63.016 63.016 62.900 0.116 RESID 19 (P): CB 32.092 32.092 32.434 -0.342 RESID 20 (G): CA 45.816 45.816 45.285 0.531 RESID 20 (G): H 8.510 8.510 8.754 -0.244 RESID 21 (L): HA 4.604 4.604 4.425 0.179 RESID 21 (L): CA 53.910 53.910 55.406 -1.496 RESID 21 (L): CB 43.924 43.924 43.121 0.803 RESID 21 (L): H 7.616 7.616 7.981 -0.365 RESID 22 (G): CA 46.280 46.280 44.359 1.921 RESID 22 (G): H 8.351 8.351 8.006 0.345 RESID 23 (L): HA 4.927 4.927 5.669 -0.742 RESID 23 (L): CA 50.764 50.764 53.299 -2.535 RESID 23 (L): CB 44.260 44.260 45.440 -1.180 RESID 23 (L): H 7.695 7.695 7.826 -0.131 RESID 24 (T): HA 4.370 4.370 4.627 -0.257 RESID 24 (T): CA 60.616 60.616 60.415 0.201 RESID 24 (T): CB 70.621 70.621 71.990 -1.369 RESID 24 (T): H 9.043 9.043 8.767 0.276 RESID 25 (C): HA 4.697 4.697 5.237 -0.540 RESID 25 (C): CA 54.828 54.828 58.261 -3.433 RESID 25 (C): CB 40.389 40.389 27.489 12.900 RESID 25 (C): H 8.099 8.099 8.763 -0.664 RESID 26 (I): HA 4.628 4.628 4.519 0.109 RESID 26 (I): CA 56.991 56.991 59.157 -2.166 RESID 26 (I): CB 41.001 41.001 41.054 -0.054 RESID 26 (I): H 8.555 8.555 8.749 -0.194 RESID 27 (P): HA 4.543 4.543 4.396 0.147 RESID 27 (P): CA 64.330 64.330 63.395 0.935 RESID 27 (P): CB 33.850 33.850 32.462 1.388 RESID 28 (G): CA 47.075 47.075 45.143 1.932 RESID 28 (G): H 7.880 7.880 8.386 -0.506 RESID 29 (N): HA 5.021 5.021 5.014 0.007 RESID 29 (N): CA 50.907 50.907 51.840 -0.932 RESID 29 (N): CB 38.690 38.690 38.636 0.054 RESID 29 (N): H 7.996 7.996 7.763 0.233 RESID 30 (P): HA 4.354 4.354 4.550 -0.196 RESID 30 (P): CA 63.520 63.520 63.597 -0.077 RESID 30 (P): CB 34.734 34.734 32.800 1.934 RESID 31 (D): HA 5.861 5.861 4.870 0.991 RESID 31 (D): CA 52.483 52.483 54.893 -2.410 RESID 31 (D): CB 40.028 40.028 42.573 -2.545 RESID 31 (D): H 8.148 8.148 7.694 0.454 RESID 32 (G): CA 47.046 47.046 44.873 2.173 RESID 32 (G): H 8.459 8.459 8.269 0.190 RESID 33 (T): HA 4.835 4.835 5.172 -0.337 RESID 33 (T): CA 61.752 61.752 61.071 0.681 RESID 33 (T): CB 71.796 71.796 71.659 0.137 RESID 33 (T): H 8.667 8.667 8.167 0.500 RESID 34 (C): HA 5.129 5.129 5.214 -0.085 RESID 34 (C): CA 56.349 56.349 59.319 -2.970 RESID 34 (C): CB 42.033 42.033 25.933 16.100 RESID 34 (C): H 8.253 8.253 8.643 -0.390 RESID 35 (Y): HA 4.856 4.856 4.806 0.050 RESID 35 (Y): CA 56.725 56.725 56.087 0.638 RESID 35 (Y): CB 42.482 42.482 42.786 -0.304 RESID 35 (Y): H 9.299 9.299 9.030 0.269 RESID 36 (Y): HA 4.827 4.827 5.435 -0.608 RESID 36 (Y): CA 58.241 58.241 58.009 0.232 RESID 36 (Y): CB 39.095 39.095 39.800 -0.704 RESID 36 (Y): H 8.548 8.548 8.863 -0.315 N HA C CA CB H RESID 4 (A): ----- -0.164 ----- 0.161 2.193 0.088 RESID 5 (F): ----- -0.202 ----- 0.393 -0.539 0.312 RESID 6 (E): ----- -0.466 ----- -0.232 -1.851 -0.320 RESID 7 (G): ----- ----- ----- -0.012 ----- 0.861 RESID 8 (E): ----- -0.046 ----- 0.035 2.266 0.092 RESID 9 (S): ----- -0.422 ----- 1.878 -0.511 0.034 RESID 10 (C): ----- 0.560 ----- -4.208 21.525 -0.452 RESID 11 (N): ----- 0.250 ----- 0.470 2.681 0.238 RESID 12 (V): ----- -0.260 ----- 2.024 0.831 0.032 RESID 13 (Q): ----- 0.052 ----- -3.113 0.377 0.082 RESID 14 (F): ----- 0.140 ----- 0.508 1.905 1.215 RESID 15 (Y): ----- -0.367 ----- 2.240 -1.615 1.091 RESID 16 (P): ----- -0.223 ----- 0.271 -1.473 ----- RESID 17 (C): ----- 0.154 ----- -2.287 12.328 -0.134 RESID 18 (C): ----- -0.167 ----- -4.199 13.106 0.957 RESID 19 (P): ----- -0.033 ----- 0.116 -0.342 ----- RESID 20 (G): ----- ----- ----- 0.531 ----- -0.244 RESID 21 (L): ----- 0.179 ----- -1.496 0.803 -0.365 RESID 22 (G): ----- ----- ----- 1.921 ----- 0.345 RESID 23 (L): ----- -0.742 ----- -2.535 -1.180 -0.131 RESID 24 (T): ----- -0.257 ----- 0.201 -1.369 0.276 RESID 25 (C): ----- -0.540 ----- -3.433 12.900 -0.664 RESID 26 (I): ----- 0.109 ----- -2.166 -0.054 -0.194 RESID 27 (P): ----- 0.147 ----- 0.935 1.388 ----- RESID 28 (G): ----- ----- ----- 1.932 ----- -0.506 RESID 29 (N): ----- 0.007 ----- -0.932 0.054 0.233 RESID 30 (P): ----- -0.196 ----- -0.077 1.934 ----- RESID 31 (D): ----- 0.991 ----- -2.410 -2.545 0.454 RESID 32 (G): ----- ----- ----- 2.173 ----- 0.190 RESID 33 (T): ----- -0.337 ----- 0.681 0.137 0.500 RESID 34 (C): ----- -0.085 ----- -2.970 16.100 -0.390 RESID 35 (Y): ----- 0.050 ----- 0.638 -0.304 0.269 RESID 36 (Y): ----- -0.608 ----- 0.232 -0.704 -0.315 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 39 Average Difference: 0.096 +/- 0.415 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: 1.876 ppm Count: 34 Average Difference: 0.405 +/- 1.859 ppm DATA CS_STAT_INFO CB RMS: 7.073 ppm Count: 29 Average Difference: -3.168 +/- 6.436 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 30 Average Difference: -0.113 +/- 0.473 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.283 -0.938 RESID 3 (C): CA 53.485 53.485 54.473 -0.988 RESID 3 (C): CB 43.302 43.302 29.473 13.829 RESID 3 (C): H 7.453 7.453 7.585 -0.132 RESID 4 (A): HA 4.569 4.569 4.718 -0.149 RESID 4 (A): CA 50.700 50.700 50.546 0.154 RESID 4 (A): CB 23.045 23.045 20.869 2.176 RESID 4 (A): H 8.479 8.479 8.359 0.120 RESID 5 (F): HA 4.579 4.579 4.791 -0.212 RESID 5 (F): CA 55.510 55.510 55.014 0.496 RESID 5 (F): CB 39.865 39.865 40.383 -0.518 RESID 5 (F): H 7.862 7.862 7.519 0.343 RESID 6 (E): HA 3.641 3.641 4.002 -0.361 RESID 6 (E): CA 57.762 57.762 58.226 -0.464 RESID 6 (E): CB 27.895 27.895 29.695 -1.800 RESID 6 (E): H 8.271 8.271 8.636 -0.365 RESID 7 (G): CA 44.931 44.931 44.863 0.068 RESID 7 (G): H 9.358 9.358 8.571 0.787 RESID 8 (E): HA 4.632 4.632 4.633 -0.001 RESID 8 (E): CA 53.905 53.905 54.345 -0.440 RESID 8 (E): CB 33.672 33.672 31.010 2.662 RESID 8 (E): H 7.811 7.811 7.678 0.133 RESID 9 (S): HA 4.969 4.969 5.223 -0.254 RESID 9 (S): CA 59.134 59.134 57.167 1.967 RESID 9 (S): CB 64.097 64.097 64.824 -0.727 RESID 9 (S): H 8.309 8.309 8.305 0.004 RESID 10 (C): HA 5.387 5.387 4.891 0.496 RESID 10 (C): CA 52.922 52.922 57.103 -4.181 RESID 10 (C): CB 51.011 51.011 29.736 21.275 RESID 10 (C): H 8.540 8.540 9.165 -0.625 RESID 11 (N): HA 5.385 5.385 5.158 0.227 RESID 11 (N): CA 52.927 52.927 52.378 0.549 RESID 11 (N): CB 42.843 42.843 40.256 2.587 RESID 11 (N): H 8.727 8.727 8.525 0.202 RESID 12 (V): HA 3.650 3.650 3.912 -0.262 RESID 12 (V): CA 65.416 65.416 63.638 1.778 RESID 12 (V): CB 31.816 31.816 31.011 0.805 RESID 12 (V): H 8.498 8.498 8.485 0.013 RESID 13 (Q): HA 4.273 4.273 4.223 0.050 RESID 13 (Q): CA 53.999 53.999 57.216 -3.217 RESID 13 (Q): CB 30.235 30.235 29.887 0.348 RESID 13 (Q): H 7.749 7.749 7.646 0.103 RESID 14 (F): HA 4.832 4.832 4.681 0.151 RESID 14 (F): CA 58.196 58.196 57.777 0.419 RESID 14 (F): CB 42.137 42.137 40.009 2.128 RESID 14 (F): H 8.178 8.178 6.887 1.291 RESID 15 (Y): HA 4.821 4.821 5.168 -0.347 RESID 15 (Y): CA 57.446 57.446 55.193 2.253 RESID 15 (Y): CB 39.031 39.031 40.671 -1.640 RESID 15 (Y): H 8.605 8.605 7.528 1.077 RESID 16 (P): HA 4.267 4.267 4.489 -0.222 RESID 16 (P): CA 62.374 62.374 62.122 0.252 RESID 16 (P): CB 31.993 31.993 33.477 -1.484 RESID 17 (C): HA 4.841 4.841 4.662 0.179 RESID 17 (C): CA 55.895 55.895 58.300 -2.405 RESID 17 (C): CB 40.665 40.665 28.303 12.362 RESID 17 (C): H 8.138 8.138 8.289 -0.151 RESID 18 (C): HA 4.516 4.516 4.685 -0.169 RESID 18 (C): CA 53.001 53.001 57.220 -4.219 RESID 18 (C): CB 38.709 38.709 25.662 13.047 RESID 18 (C): H 9.645 9.645 8.689 0.956 RESID 19 (P): HA 4.466 4.466 4.498 -0.032 RESID 19 (P): CA 63.016 63.016 62.924 0.092 RESID 19 (P): CB 32.092 32.092 32.448 -0.356 RESID 20 (G): CA 45.816 45.816 45.327 0.489 RESID 20 (G): H 8.510 8.510 8.755 -0.245 RESID 21 (L): HA 4.604 4.604 4.429 0.175 RESID 21 (L): CA 53.910 53.910 55.389 -1.479 RESID 21 (L): CB 43.924 43.924 43.145 0.779 RESID 21 (L): H 7.616 7.616 7.967 -0.351 RESID 22 (G): CA 46.280 46.280 44.328 1.952 RESID 22 (G): H 8.351 8.351 7.985 0.366 RESID 23 (L): HA 4.927 4.927 5.666 -0.739 RESID 23 (L): CA 50.764 50.764 53.285 -2.521 RESID 23 (L): CB 44.260 44.260 45.597 -1.337 RESID 23 (L): H 7.695 7.695 7.817 -0.122 RESID 24 (T): HA 4.370 4.370 4.644 -0.274 RESID 24 (T): CA 60.616 60.616 60.452 0.164 RESID 24 (T): CB 70.621 70.621 71.593 -0.972 RESID 24 (T): H 9.043 9.043 8.875 0.168 RESID 25 (C): HA 4.697 4.697 5.170 -0.473 RESID 25 (C): CA 54.828 54.828 58.053 -3.225 RESID 25 (C): CB 40.389 40.389 27.024 13.365 RESID 25 (C): H 8.099 8.099 8.861 -0.762 RESID 26 (I): HA 4.628 4.628 4.545 0.083 RESID 26 (I): CA 56.991 56.991 59.210 -2.219 RESID 26 (I): CB 41.001 41.001 40.761 0.240 RESID 26 (I): H 8.555 8.555 8.912 -0.357 RESID 27 (P): HA 4.543 4.543 4.420 0.123 RESID 27 (P): CA 64.330 64.330 63.511 0.819 RESID 27 (P): CB 33.850 33.850 32.331 1.519 RESID 28 (G): CA 47.075 47.075 45.087 1.988 RESID 28 (G): H 7.880 7.880 8.335 -0.455 RESID 29 (N): HA 5.021 5.021 4.963 0.058 RESID 29 (N): CA 50.907 50.907 51.800 -0.893 RESID 29 (N): CB 38.690 38.690 38.767 -0.077 RESID 29 (N): H 7.996 7.996 7.837 0.159 RESID 30 (P): HA 4.354 4.354 4.657 -0.303 RESID 30 (P): CA 63.520 63.520 63.472 0.048 RESID 30 (P): CB 34.734 34.734 32.430 2.304 RESID 31 (D): HA 5.861 5.861 4.940 0.921 RESID 31 (D): CA 52.483 52.483 54.724 -2.241 RESID 31 (D): CB 40.028 40.028 42.279 -2.251 RESID 31 (D): H 8.148 8.148 8.050 0.098 RESID 32 (G): CA 47.046 47.046 45.015 2.031 RESID 32 (G): H 8.459 8.459 8.427 0.032 RESID 33 (T): HA 4.835 4.835 4.938 -0.103 RESID 33 (T): CA 61.752 61.752 61.682 0.070 RESID 33 (T): CB 71.796 71.796 70.326 1.470 RESID 33 (T): H 8.667 8.667 8.652 0.015 RESID 34 (C): HA 5.129 5.129 5.178 -0.049 RESID 34 (C): CA 56.349 56.349 59.453 -3.104 RESID 34 (C): CB 42.033 42.033 25.814 16.219 RESID 34 (C): H 8.253 8.253 8.533 -0.280 RESID 35 (Y): HA 4.856 4.856 4.814 0.042 RESID 35 (Y): CA 56.725 56.725 56.047 0.678 RESID 35 (Y): CB 42.482 42.482 42.672 -0.190 RESID 35 (Y): H 9.299 9.299 9.053 0.246 RESID 36 (Y): HA 4.827 4.827 5.636 -0.809 RESID 36 (Y): CA 58.241 58.241 57.846 0.395 RESID 36 (Y): CB 39.095 39.095 39.887 -0.792 RESID 36 (Y): H 8.548 8.548 8.862 -0.314 N HA C CA CB H RESID 4 (A): ----- -0.149 ----- 0.154 2.176 0.120 RESID 5 (F): ----- -0.212 ----- 0.496 -0.518 0.343 RESID 6 (E): ----- -0.361 ----- -0.464 -1.800 -0.365 RESID 7 (G): ----- ----- ----- 0.068 ----- 0.787 RESID 8 (E): ----- -0.001 ----- -0.440 2.662 0.133 RESID 9 (S): ----- -0.254 ----- 1.967 -0.727 0.004 RESID 10 (C): ----- 0.496 ----- -4.181 21.275 -0.625 RESID 11 (N): ----- 0.227 ----- 0.549 2.587 0.202 RESID 12 (V): ----- -0.262 ----- 1.778 0.805 0.013 RESID 13 (Q): ----- 0.050 ----- -3.217 0.348 0.103 RESID 14 (F): ----- 0.151 ----- 0.419 2.128 1.291 RESID 15 (Y): ----- -0.347 ----- 2.253 -1.640 1.077 RESID 16 (P): ----- -0.222 ----- 0.252 -1.484 ----- RESID 17 (C): ----- 0.179 ----- -2.405 12.362 -0.151 RESID 18 (C): ----- -0.169 ----- -4.219 13.047 0.956 RESID 19 (P): ----- -0.032 ----- 0.092 -0.356 ----- RESID 20 (G): ----- ----- ----- 0.489 ----- -0.245 RESID 21 (L): ----- 0.175 ----- -1.479 0.779 -0.351 RESID 22 (G): ----- ----- ----- 1.952 ----- 0.366 RESID 23 (L): ----- -0.739 ----- -2.521 -1.337 -0.122 RESID 24 (T): ----- -0.274 ----- 0.164 -0.972 0.168 RESID 25 (C): ----- -0.473 ----- -3.225 13.365 -0.762 RESID 26 (I): ----- 0.083 ----- -2.219 0.240 -0.357 RESID 27 (P): ----- 0.123 ----- 0.819 1.519 ----- RESID 28 (G): ----- ----- ----- 1.988 ----- -0.455 RESID 29 (N): ----- 0.058 ----- -0.893 -0.077 0.159 RESID 30 (P): ----- -0.303 ----- 0.048 2.304 ----- RESID 31 (D): ----- 0.921 ----- -2.241 -2.251 0.098 RESID 32 (G): ----- ----- ----- 2.031 ----- 0.032 RESID 33 (T): ----- -0.103 ----- 0.070 1.470 0.015 RESID 34 (C): ----- -0.049 ----- -3.104 16.219 -0.280 RESID 35 (Y): ----- 0.042 ----- 0.678 -0.190 0.246 RESID 36 (Y): ----- -0.809 ----- 0.395 -0.792 -0.314 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 39 Average Difference: 0.084 +/- 0.407 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: 1.867 ppm Count: 34 Average Difference: 0.439 +/- 1.842 ppm DATA CS_STAT_INFO CB RMS: 7.096 ppm Count: 29 Average Difference: -3.275 +/- 6.407 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 30 Average Difference: -0.065 +/- 0.475 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.340 -0.995 RESID 3 (C): CA 53.485 53.485 54.264 -0.779 RESID 3 (C): CB 43.302 43.302 29.916 13.386 RESID 3 (C): H 7.453 7.453 7.608 -0.155 RESID 4 (A): HA 4.569 4.569 4.721 -0.152 RESID 4 (A): CA 50.700 50.700 50.496 0.204 RESID 4 (A): CB 23.045 23.045 20.940 2.105 RESID 4 (A): H 8.479 8.479 8.273 0.206 RESID 5 (F): HA 4.579 4.579 4.796 -0.217 RESID 5 (F): CA 55.510 55.510 54.994 0.516 RESID 5 (F): CB 39.865 39.865 40.396 -0.531 RESID 5 (F): H 7.862 7.862 7.549 0.313 RESID 6 (E): HA 3.641 3.641 3.997 -0.356 RESID 6 (E): CA 57.762 57.762 58.264 -0.502 RESID 6 (E): CB 27.895 27.895 29.621 -1.726 RESID 6 (E): H 8.271 8.271 8.647 -0.376 RESID 7 (G): CA 44.931 44.931 44.760 0.171 RESID 7 (G): H 9.358 9.358 8.813 0.545 RESID 8 (E): HA 4.632 4.632 4.627 0.005 RESID 8 (E): CA 53.905 53.905 54.325 -0.420 RESID 8 (E): CB 33.672 33.672 31.383 2.289 RESID 8 (E): H 7.811 7.811 7.602 0.209 RESID 9 (S): HA 4.969 4.969 5.244 -0.275 RESID 9 (S): CA 59.134 59.134 58.179 0.955 RESID 9 (S): CB 64.097 64.097 64.318 -0.221 RESID 9 (S): H 8.309 8.309 8.331 -0.022 RESID 10 (C): HA 5.387 5.387 4.828 0.559 RESID 10 (C): CA 52.922 52.922 56.924 -4.002 RESID 10 (C): CB 51.011 51.011 29.713 21.298 RESID 10 (C): H 8.540 8.540 9.077 -0.537 RESID 11 (N): HA 5.385 5.385 5.115 0.270 RESID 11 (N): CA 52.927 52.927 52.399 0.528 RESID 11 (N): CB 42.843 42.843 40.242 2.602 RESID 11 (N): H 8.727 8.727 8.499 0.228 RESID 12 (V): HA 3.650 3.650 3.941 -0.291 RESID 12 (V): CA 65.416 65.416 63.331 2.085 RESID 12 (V): CB 31.816 31.816 31.049 0.766 RESID 12 (V): H 8.498 8.498 8.435 0.063 RESID 13 (Q): HA 4.273 4.273 4.285 -0.012 RESID 13 (Q): CA 53.999 53.999 57.060 -3.061 RESID 13 (Q): CB 30.235 30.235 29.879 0.356 RESID 13 (Q): H 7.749 7.749 7.675 0.074 RESID 14 (F): HA 4.832 4.832 4.732 0.100 RESID 14 (F): CA 58.196 58.196 57.760 0.436 RESID 14 (F): CB 42.137 42.137 40.591 1.546 RESID 14 (F): H 8.178 8.178 6.927 1.251 RESID 15 (Y): HA 4.821 4.821 5.163 -0.342 RESID 15 (Y): CA 57.446 57.446 55.189 2.257 RESID 15 (Y): CB 39.031 39.031 40.849 -1.818 RESID 15 (Y): H 8.605 8.605 7.526 1.079 RESID 16 (P): HA 4.267 4.267 4.474 -0.207 RESID 16 (P): CA 62.374 62.374 62.129 0.245 RESID 16 (P): CB 31.993 31.993 33.488 -1.495 RESID 17 (C): HA 4.841 4.841 4.648 0.193 RESID 17 (C): CA 55.895 55.895 58.189 -2.294 RESID 17 (C): CB 40.665 40.665 28.304 12.361 RESID 17 (C): H 8.138 8.138 8.285 -0.147 RESID 18 (C): HA 4.516 4.516 4.678 -0.162 RESID 18 (C): CA 53.001 53.001 57.211 -4.210 RESID 18 (C): CB 38.709 38.709 25.606 13.103 RESID 18 (C): H 9.645 9.645 8.678 0.967 RESID 19 (P): HA 4.466 4.466 4.498 -0.032 RESID 19 (P): CA 63.016 63.016 62.900 0.116 RESID 19 (P): CB 32.092 32.092 32.438 -0.346 RESID 20 (G): CA 45.816 45.816 45.307 0.509 RESID 20 (G): H 8.510 8.510 8.752 -0.242 RESID 21 (L): HA 4.604 4.604 4.416 0.188 RESID 21 (L): CA 53.910 53.910 55.379 -1.469 RESID 21 (L): CB 43.924 43.924 43.203 0.721 RESID 21 (L): H 7.616 7.616 8.030 -0.414 RESID 22 (G): CA 46.280 46.280 44.277 2.003 RESID 22 (G): H 8.351 8.351 7.944 0.407 RESID 23 (L): HA 4.927 4.927 5.701 -0.774 RESID 23 (L): CA 50.764 50.764 53.385 -2.621 RESID 23 (L): CB 44.260 44.260 45.605 -1.345 RESID 23 (L): H 7.695 7.695 7.824 -0.129 RESID 24 (T): HA 4.370 4.370 4.605 -0.235 RESID 24 (T): CA 60.616 60.616 60.654 -0.037 RESID 24 (T): CB 70.621 70.621 71.695 -1.074 RESID 24 (T): H 9.043 9.043 8.896 0.147 RESID 25 (C): HA 4.697 4.697 5.254 -0.557 RESID 25 (C): CA 54.828 54.828 58.310 -3.482 RESID 25 (C): CB 40.389 40.389 27.531 12.858 RESID 25 (C): H 8.099 8.099 8.779 -0.680 RESID 26 (I): HA 4.628 4.628 4.533 0.095 RESID 26 (I): CA 56.991 56.991 59.190 -2.199 RESID 26 (I): CB 41.001 41.001 41.052 -0.051 RESID 26 (I): H 8.555 8.555 8.758 -0.203 RESID 27 (P): HA 4.543 4.543 4.407 0.136 RESID 27 (P): CA 64.330 64.330 63.501 0.829 RESID 27 (P): CB 33.850 33.850 32.404 1.446 RESID 28 (G): CA 47.075 47.075 45.081 1.994 RESID 28 (G): H 7.880 7.880 8.322 -0.442 RESID 29 (N): HA 5.021 5.021 4.972 0.049 RESID 29 (N): CA 50.907 50.907 51.743 -0.836 RESID 29 (N): CB 38.690 38.690 38.783 -0.094 RESID 29 (N): H 7.996 7.996 7.827 0.169 RESID 30 (P): HA 4.354 4.354 4.665 -0.311 RESID 30 (P): CA 63.520 63.520 63.634 -0.114 RESID 30 (P): CB 34.734 34.734 32.475 2.259 RESID 31 (D): HA 5.861 5.861 4.869 0.992 RESID 31 (D): CA 52.483 52.483 52.878 -0.395 RESID 31 (D): CB 40.028 40.028 42.154 -2.127 RESID 31 (D): H 8.148 8.148 7.977 0.171 RESID 32 (G): CA 47.046 47.046 44.879 2.167 RESID 32 (G): H 8.459 8.459 8.275 0.184 RESID 33 (T): HA 4.835 4.835 5.033 -0.198 RESID 33 (T): CA 61.752 61.752 60.854 0.898 RESID 33 (T): CB 71.796 71.796 71.316 0.480 RESID 33 (T): H 8.667 8.667 8.233 0.434 RESID 34 (C): HA 5.129 5.129 5.083 0.046 RESID 34 (C): CA 56.349 56.349 59.312 -2.963 RESID 34 (C): CB 42.033 42.033 25.803 16.230 RESID 34 (C): H 8.253 8.253 8.651 -0.398 RESID 35 (Y): HA 4.856 4.856 4.806 0.050 RESID 35 (Y): CA 56.725 56.725 56.096 0.629 RESID 35 (Y): CB 42.482 42.482 42.759 -0.277 RESID 35 (Y): H 9.299 9.299 9.059 0.240 RESID 36 (Y): HA 4.827 4.827 5.489 -0.662 RESID 36 (Y): CA 58.241 58.241 57.975 0.266 RESID 36 (Y): CB 39.095 39.095 39.837 -0.742 RESID 36 (Y): H 8.548 8.548 8.869 -0.321 N HA C CA CB H RESID 4 (A): ----- -0.152 ----- 0.204 2.105 0.206 RESID 5 (F): ----- -0.217 ----- 0.516 -0.531 0.313 RESID 6 (E): ----- -0.356 ----- -0.502 -1.726 -0.376 RESID 7 (G): ----- ----- ----- 0.171 ----- 0.545 RESID 8 (E): ----- 0.005 ----- -0.420 2.289 0.209 RESID 9 (S): ----- -0.275 ----- 0.955 -0.221 -0.022 RESID 10 (C): ----- 0.559 ----- -4.002 21.298 -0.537 RESID 11 (N): ----- 0.270 ----- 0.528 2.602 0.228 RESID 12 (V): ----- -0.291 ----- 2.085 0.766 0.063 RESID 13 (Q): ----- -0.012 ----- -3.061 0.356 0.074 RESID 14 (F): ----- 0.100 ----- 0.436 1.546 1.251 RESID 15 (Y): ----- -0.342 ----- 2.257 -1.818 1.079 RESID 16 (P): ----- -0.207 ----- 0.245 -1.495 ----- RESID 17 (C): ----- 0.193 ----- -2.294 12.361 -0.147 RESID 18 (C): ----- -0.162 ----- -4.210 13.103 0.967 RESID 19 (P): ----- -0.032 ----- 0.116 -0.346 ----- RESID 20 (G): ----- ----- ----- 0.509 ----- -0.242 RESID 21 (L): ----- 0.188 ----- -1.469 0.721 -0.414 RESID 22 (G): ----- ----- ----- 2.003 ----- 0.407 RESID 23 (L): ----- -0.774 ----- -2.621 -1.345 -0.129 RESID 24 (T): ----- -0.235 ----- -0.037 -1.074 0.147 RESID 25 (C): ----- -0.557 ----- -3.482 12.858 -0.680 RESID 26 (I): ----- 0.095 ----- -2.199 -0.051 -0.203 RESID 27 (P): ----- 0.136 ----- 0.829 1.446 ----- RESID 28 (G): ----- ----- ----- 1.994 ----- -0.442 RESID 29 (N): ----- 0.049 ----- -0.836 -0.094 0.169 RESID 30 (P): ----- -0.311 ----- -0.114 2.259 ----- RESID 31 (D): ----- 0.992 ----- -0.395 -2.127 0.171 RESID 32 (G): ----- ----- ----- 2.167 ----- 0.184 RESID 33 (T): ----- -0.198 ----- 0.898 0.480 0.434 RESID 34 (C): ----- 0.046 ----- -2.963 16.230 -0.398 RESID 35 (Y): ----- 0.050 ----- 0.629 -0.277 0.240 RESID 36 (Y): ----- -0.662 ----- 0.266 -0.742 -0.321 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 39 Average Difference: 0.084 +/- 0.411 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: 1.808 ppm Count: 34 Average Difference: 0.370 +/- 1.797 ppm DATA CS_STAT_INFO CB RMS: 7.024 ppm Count: 29 Average Difference: -3.171 +/- 6.378 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 30 Average Difference: -0.087 +/- 0.462 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.342 -0.997 RESID 3 (C): CA 53.485 53.485 54.292 -0.807 RESID 3 (C): CB 43.302 43.302 29.695 13.607 RESID 3 (C): H 7.453 7.453 7.590 -0.137 RESID 4 (A): HA 4.569 4.569 4.713 -0.144 RESID 4 (A): CA 50.700 50.700 50.519 0.181 RESID 4 (A): CB 23.045 23.045 20.864 2.181 RESID 4 (A): H 8.479 8.479 8.341 0.138 RESID 5 (F): HA 4.579 4.579 4.774 -0.195 RESID 5 (F): CA 55.510 55.510 55.120 0.390 RESID 5 (F): CB 39.865 39.865 40.449 -0.584 RESID 5 (F): H 7.862 7.862 7.550 0.312 RESID 6 (E): HA 3.641 3.641 4.120 -0.479 RESID 6 (E): CA 57.762 57.762 57.937 -0.175 RESID 6 (E): CB 27.895 27.895 29.740 -1.845 RESID 6 (E): H 8.271 8.271 8.585 -0.314 RESID 7 (G): CA 44.931 44.931 44.955 -0.024 RESID 7 (G): H 9.358 9.358 8.494 0.864 RESID 8 (E): HA 4.632 4.632 4.638 -0.006 RESID 8 (E): CA 53.905 53.905 53.728 0.177 RESID 8 (E): CB 33.672 33.672 31.578 2.094 RESID 8 (E): H 7.811 7.811 7.688 0.123 RESID 9 (S): HA 4.969 4.969 5.347 -0.378 RESID 9 (S): CA 59.134 59.134 58.203 0.931 RESID 9 (S): CB 64.097 64.097 64.219 -0.122 RESID 9 (S): H 8.309 8.309 8.356 -0.047 RESID 10 (C): HA 5.387 5.387 4.871 0.516 RESID 10 (C): CA 52.922 52.922 56.820 -3.898 RESID 10 (C): CB 51.011 51.011 29.870 21.141 RESID 10 (C): H 8.540 8.540 9.073 -0.533 RESID 11 (N): HA 5.385 5.385 5.101 0.284 RESID 11 (N): CA 52.927 52.927 52.387 0.540 RESID 11 (N): CB 42.843 42.843 40.166 2.678 RESID 11 (N): H 8.727 8.727 8.471 0.256 RESID 12 (V): HA 3.650 3.650 3.913 -0.263 RESID 12 (V): CA 65.416 65.416 64.050 1.366 RESID 12 (V): CB 31.816 31.816 31.475 0.341 RESID 12 (V): H 8.498 8.498 8.413 0.085 RESID 13 (Q): HA 4.273 4.273 4.285 -0.012 RESID 13 (Q): CA 53.999 53.999 57.147 -3.147 RESID 13 (Q): CB 30.235 30.235 29.650 0.585 RESID 13 (Q): H 7.749 7.749 7.659 0.090 RESID 14 (F): HA 4.832 4.832 4.740 0.092 RESID 14 (F): CA 58.196 58.196 57.758 0.438 RESID 14 (F): CB 42.137 42.137 40.611 1.526 RESID 14 (F): H 8.178 8.178 6.915 1.263 RESID 15 (Y): HA 4.821 4.821 5.170 -0.349 RESID 15 (Y): CA 57.446 57.446 55.190 2.256 RESID 15 (Y): CB 39.031 39.031 40.817 -1.786 RESID 15 (Y): H 8.605 8.605 7.521 1.084 RESID 16 (P): HA 4.267 4.267 4.475 -0.208 RESID 16 (P): CA 62.374 62.374 62.099 0.275 RESID 16 (P): CB 31.993 31.993 33.480 -1.487 RESID 17 (C): HA 4.841 4.841 4.663 0.178 RESID 17 (C): CA 55.895 55.895 58.141 -2.245 RESID 17 (C): CB 40.665 40.665 28.372 12.293 RESID 17 (C): H 8.138 8.138 8.258 -0.120 RESID 18 (C): HA 4.516 4.516 4.678 -0.162 RESID 18 (C): CA 53.001 53.001 57.182 -4.181 RESID 18 (C): CB 38.709 38.709 25.591 13.118 RESID 18 (C): H 9.645 9.645 8.680 0.965 RESID 19 (P): HA 4.466 4.466 4.497 -0.031 RESID 19 (P): CA 63.016 63.016 62.896 0.120 RESID 19 (P): CB 32.092 32.092 32.433 -0.341 RESID 20 (G): CA 45.816 45.816 45.287 0.529 RESID 20 (G): H 8.510 8.510 8.753 -0.243 RESID 21 (L): HA 4.604 4.604 4.422 0.182 RESID 21 (L): CA 53.910 53.910 55.414 -1.504 RESID 21 (L): CB 43.924 43.924 43.114 0.810 RESID 21 (L): H 7.616 7.616 7.981 -0.365 RESID 22 (G): CA 46.280 46.280 44.356 1.924 RESID 22 (G): H 8.351 8.351 8.002 0.349 RESID 23 (L): HA 4.927 4.927 5.697 -0.770 RESID 23 (L): CA 50.764 50.764 53.392 -2.627 RESID 23 (L): CB 44.260 44.260 45.505 -1.245 RESID 23 (L): H 7.695 7.695 7.827 -0.132 RESID 24 (T): HA 4.370 4.370 4.599 -0.229 RESID 24 (T): CA 60.616 60.616 60.684 -0.069 RESID 24 (T): CB 70.621 70.621 71.682 -1.061 RESID 24 (T): H 9.043 9.043 8.851 0.192 RESID 25 (C): HA 4.697 4.697 5.260 -0.562 RESID 25 (C): CA 54.828 54.828 58.328 -3.500 RESID 25 (C): CB 40.389 40.389 27.546 12.843 RESID 25 (C): H 8.099 8.099 8.778 -0.679 RESID 26 (I): HA 4.628 4.628 4.516 0.112 RESID 26 (I): CA 56.991 56.991 59.216 -2.225 RESID 26 (I): CB 41.001 41.001 40.908 0.092 RESID 26 (I): H 8.555 8.555 8.763 -0.208 RESID 27 (P): HA 4.543 4.543 4.411 0.132 RESID 27 (P): CA 64.330 64.330 63.337 0.993 RESID 27 (P): CB 33.850 33.850 32.429 1.421 RESID 28 (G): CA 47.075 47.075 45.084 1.991 RESID 28 (G): H 7.880 7.880 8.319 -0.439 RESID 29 (N): HA 5.021 5.021 4.974 0.047 RESID 29 (N): CA 50.907 50.907 51.729 -0.822 RESID 29 (N): CB 38.690 38.690 38.775 -0.085 RESID 29 (N): H 7.996 7.996 7.824 0.172 RESID 30 (P): HA 4.354 4.354 4.667 -0.313 RESID 30 (P): CA 63.520 63.520 63.634 -0.114 RESID 30 (P): CB 34.734 34.734 32.484 2.250 RESID 31 (D): HA 5.861 5.861 4.896 0.965 RESID 31 (D): CA 52.483 52.483 52.821 -0.338 RESID 31 (D): CB 40.028 40.028 42.212 -2.184 RESID 31 (D): H 8.148 8.148 7.971 0.177 RESID 32 (G): CA 47.046 47.046 44.795 2.251 RESID 32 (G): H 8.459 8.459 8.310 0.149 RESID 33 (T): HA 4.835 4.835 5.106 -0.271 RESID 33 (T): CA 61.752 61.752 60.602 1.151 RESID 33 (T): CB 71.796 71.796 71.713 0.083 RESID 33 (T): H 8.667 8.667 8.228 0.439 RESID 34 (C): HA 5.129 5.129 5.223 -0.094 RESID 34 (C): CA 56.349 56.349 59.166 -2.817 RESID 34 (C): CB 42.033 42.033 25.878 16.155 RESID 34 (C): H 8.253 8.253 8.655 -0.402 RESID 35 (Y): HA 4.856 4.856 4.810 0.046 RESID 35 (Y): CA 56.725 56.725 56.076 0.649 RESID 35 (Y): CB 42.482 42.482 42.760 -0.278 RESID 35 (Y): H 9.299 9.299 9.036 0.263 RESID 36 (Y): HA 4.827 4.827 5.440 -0.613 RESID 36 (Y): CA 58.241 58.241 58.007 0.234 RESID 36 (Y): CB 39.095 39.095 39.829 -0.734 RESID 36 (Y): H 8.548 8.548 8.860 -0.312 N HA C CA CB H RESID 4 (A): ----- -0.144 ----- 0.181 2.181 0.138 RESID 5 (F): ----- -0.195 ----- 0.390 -0.584 0.312 RESID 6 (E): ----- -0.479 ----- -0.175 -1.845 -0.314 RESID 7 (G): ----- ----- ----- -0.024 ----- 0.864 RESID 8 (E): ----- -0.006 ----- 0.177 2.094 0.123 RESID 9 (S): ----- -0.378 ----- 0.931 -0.122 -0.047 RESID 10 (C): ----- 0.516 ----- -3.898 21.141 -0.533 RESID 11 (N): ----- 0.284 ----- 0.540 2.678 0.256 RESID 12 (V): ----- -0.263 ----- 1.366 0.341 0.085 RESID 13 (Q): ----- -0.012 ----- -3.147 0.585 0.090 RESID 14 (F): ----- 0.092 ----- 0.438 1.526 1.263 RESID 15 (Y): ----- -0.349 ----- 2.256 -1.786 1.084 RESID 16 (P): ----- -0.208 ----- 0.275 -1.487 ----- RESID 17 (C): ----- 0.178 ----- -2.245 12.293 -0.120 RESID 18 (C): ----- -0.162 ----- -4.181 13.118 0.965 RESID 19 (P): ----- -0.031 ----- 0.120 -0.341 ----- RESID 20 (G): ----- ----- ----- 0.529 ----- -0.243 RESID 21 (L): ----- 0.182 ----- -1.504 0.810 -0.365 RESID 22 (G): ----- ----- ----- 1.924 ----- 0.349 RESID 23 (L): ----- -0.770 ----- -2.627 -1.245 -0.132 RESID 24 (T): ----- -0.229 ----- -0.069 -1.061 0.192 RESID 25 (C): ----- -0.562 ----- -3.500 12.843 -0.679 RESID 26 (I): ----- 0.112 ----- -2.225 0.092 -0.208 RESID 27 (P): ----- 0.132 ----- 0.993 1.421 ----- RESID 28 (G): ----- ----- ----- 1.991 ----- -0.439 RESID 29 (N): ----- 0.047 ----- -0.822 -0.085 0.172 RESID 30 (P): ----- -0.313 ----- -0.114 2.250 ----- RESID 31 (D): ----- 0.965 ----- -0.338 -2.184 0.177 RESID 32 (G): ----- ----- ----- 2.251 ----- 0.149 RESID 33 (T): ----- -0.271 ----- 1.151 0.083 0.439 RESID 34 (C): ----- -0.094 ----- -2.817 16.155 -0.402 RESID 35 (Y): ----- 0.046 ----- 0.649 -0.278 0.263 RESID 36 (Y): ----- -0.613 ----- 0.234 -0.734 -0.312 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 39 Average Difference: 0.100 +/- 0.417 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: 1.781 ppm Count: 34 Average Difference: 0.356 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 7.011 ppm Count: 29 Average Difference: -3.154 +/- 6.372 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 30 Average Difference: -0.100 +/- 0.472 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.179 -0.834 RESID 3 (C): CA 53.485 53.485 54.659 -1.174 RESID 3 (C): CB 43.302 43.302 29.297 14.005 RESID 3 (C): H 7.453 7.453 7.615 -0.162 RESID 4 (A): HA 4.569 4.569 4.669 -0.100 RESID 4 (A): CA 50.700 50.700 50.649 0.051 RESID 4 (A): CB 23.045 23.045 21.125 1.920 RESID 4 (A): H 8.479 8.479 8.286 0.193 RESID 5 (F): HA 4.579 4.579 4.793 -0.214 RESID 5 (F): CA 55.510 55.510 55.002 0.508 RESID 5 (F): CB 39.865 39.865 40.396 -0.531 RESID 5 (F): H 7.862 7.862 7.552 0.310 RESID 6 (E): HA 3.641 3.641 3.996 -0.355 RESID 6 (E): CA 57.762 57.762 58.245 -0.483 RESID 6 (E): CB 27.895 27.895 29.624 -1.729 RESID 6 (E): H 8.271 8.271 8.646 -0.375 RESID 7 (G): CA 44.931 44.931 44.835 0.096 RESID 7 (G): H 9.358 9.358 8.546 0.812 RESID 8 (E): HA 4.632 4.632 4.662 -0.030 RESID 8 (E): CA 53.905 53.905 54.077 -0.172 RESID 8 (E): CB 33.672 33.672 31.280 2.392 RESID 8 (E): H 7.811 7.811 7.682 0.129 RESID 9 (S): HA 4.969 4.969 5.252 -0.283 RESID 9 (S): CA 59.134 59.134 58.264 0.870 RESID 9 (S): CB 64.097 64.097 64.340 -0.243 RESID 9 (S): H 8.309 8.309 8.355 -0.046 RESID 10 (C): HA 5.387 5.387 4.884 0.503 RESID 10 (C): CA 52.922 52.922 56.873 -3.951 RESID 10 (C): CB 51.011 51.011 29.889 21.122 RESID 10 (C): H 8.540 8.540 9.081 -0.541 RESID 11 (N): HA 5.385 5.385 5.107 0.278 RESID 11 (N): CA 52.927 52.927 52.391 0.536 RESID 11 (N): CB 42.843 42.843 40.158 2.685 RESID 11 (N): H 8.727 8.727 8.494 0.233 RESID 12 (V): HA 3.650 3.650 3.909 -0.259 RESID 12 (V): CA 65.416 65.416 64.117 1.299 RESID 12 (V): CB 31.816 31.816 31.498 0.318 RESID 12 (V): H 8.498 8.498 8.439 0.059 RESID 13 (Q): HA 4.273 4.273 4.279 -0.006 RESID 13 (Q): CA 53.999 53.999 57.208 -3.209 RESID 13 (Q): CB 30.235 30.235 29.635 0.600 RESID 13 (Q): H 7.749 7.749 7.679 0.070 RESID 14 (F): HA 4.832 4.832 4.735 0.097 RESID 14 (F): CA 58.196 58.196 57.790 0.406 RESID 14 (F): CB 42.137 42.137 40.577 1.560 RESID 14 (F): H 8.178 8.178 6.919 1.259 RESID 15 (Y): HA 4.821 4.821 5.140 -0.319 RESID 15 (Y): CA 57.446 57.446 55.215 2.231 RESID 15 (Y): CB 39.031 39.031 40.842 -1.810 RESID 15 (Y): H 8.605 8.605 7.530 1.075 RESID 16 (P): HA 4.267 4.267 4.476 -0.209 RESID 16 (P): CA 62.374 62.374 62.142 0.232 RESID 16 (P): CB 31.993 31.993 33.489 -1.496 RESID 17 (C): HA 4.841 4.841 4.659 0.182 RESID 17 (C): CA 55.895 55.895 58.195 -2.300 RESID 17 (C): CB 40.665 40.665 28.316 12.349 RESID 17 (C): H 8.138 8.138 8.295 -0.157 RESID 18 (C): HA 4.516 4.516 4.681 -0.165 RESID 18 (C): CA 53.001 53.001 57.216 -4.215 RESID 18 (C): CB 38.709 38.709 25.625 13.084 RESID 18 (C): H 9.645 9.645 8.685 0.960 RESID 19 (P): HA 4.466 4.466 4.499 -0.033 RESID 19 (P): CA 63.016 63.016 62.916 0.100 RESID 19 (P): CB 32.092 32.092 32.424 -0.332 RESID 20 (G): CA 45.816 45.816 45.197 0.619 RESID 20 (G): H 8.510 8.510 8.703 -0.193 RESID 21 (L): HA 4.604 4.604 4.410 0.194 RESID 21 (L): CA 53.910 53.910 55.164 -1.254 RESID 21 (L): CB 43.924 43.924 43.120 0.804 RESID 21 (L): H 7.616 7.616 8.023 -0.407 RESID 22 (G): CA 46.280 46.280 44.308 1.972 RESID 22 (G): H 8.351 8.351 7.965 0.386 RESID 23 (L): HA 4.927 4.927 5.660 -0.733 RESID 23 (L): CA 50.764 50.764 53.296 -2.532 RESID 23 (L): CB 44.260 44.260 45.444 -1.184 RESID 23 (L): H 7.695 7.695 7.812 -0.117 RESID 24 (T): HA 4.370 4.370 4.617 -0.247 RESID 24 (T): CA 60.616 60.616 60.808 -0.192 RESID 24 (T): CB 70.621 70.621 71.713 -1.092 RESID 24 (T): H 9.043 9.043 8.884 0.159 RESID 25 (C): HA 4.697 4.697 5.293 -0.596 RESID 25 (C): CA 54.828 54.828 58.208 -3.380 RESID 25 (C): CB 40.389 40.389 27.497 12.893 RESID 25 (C): H 8.099 8.099 8.765 -0.666 RESID 26 (I): HA 4.628 4.628 4.515 0.113 RESID 26 (I): CA 56.991 56.991 59.209 -2.217 RESID 26 (I): CB 41.001 41.001 40.860 0.141 RESID 26 (I): H 8.555 8.555 8.730 -0.175 RESID 27 (P): HA 4.543 4.543 4.408 0.135 RESID 27 (P): CA 64.330 64.330 63.363 0.967 RESID 27 (P): CB 33.850 33.850 32.416 1.434 RESID 28 (G): CA 47.075 47.075 45.134 1.941 RESID 28 (G): H 7.880 7.880 8.372 -0.492 RESID 29 (N): HA 5.021 5.021 5.025 -0.004 RESID 29 (N): CA 50.907 50.907 51.720 -0.813 RESID 29 (N): CB 38.690 38.690 38.661 0.029 RESID 29 (N): H 7.996 7.996 7.748 0.248 RESID 30 (P): HA 4.354 4.354 4.500 -0.146 RESID 30 (P): CA 63.520 63.520 63.619 -0.099 RESID 30 (P): CB 34.734 34.734 32.993 1.741 RESID 31 (D): HA 5.861 5.861 4.788 1.073 RESID 31 (D): CA 52.483 52.483 52.850 -0.367 RESID 31 (D): CB 40.028 40.028 42.927 -2.899 RESID 31 (D): H 8.148 8.148 7.666 0.482 RESID 32 (G): CA 47.046 47.046 45.050 1.996 RESID 32 (G): H 8.459 8.459 8.331 0.128 RESID 33 (T): HA 4.835 4.835 5.059 -0.224 RESID 33 (T): CA 61.752 61.752 61.181 0.571 RESID 33 (T): CB 71.796 71.796 71.612 0.183 RESID 33 (T): H 8.667 8.667 8.188 0.479 RESID 34 (C): HA 5.129 5.129 5.135 -0.006 RESID 34 (C): CA 56.349 56.349 59.417 -3.068 RESID 34 (C): CB 42.033 42.033 25.847 16.186 RESID 34 (C): H 8.253 8.253 8.642 -0.389 RESID 35 (Y): HA 4.856 4.856 4.806 0.050 RESID 35 (Y): CA 56.725 56.725 56.102 0.622 RESID 35 (Y): CB 42.482 42.482 42.774 -0.292 RESID 35 (Y): H 9.299 9.299 9.062 0.237 RESID 36 (Y): HA 4.827 4.827 5.503 -0.676 RESID 36 (Y): CA 58.241 58.241 57.969 0.272 RESID 36 (Y): CB 39.095 39.095 39.845 -0.750 RESID 36 (Y): H 8.548 8.548 8.870 -0.322 N HA C CA CB H RESID 4 (A): ----- -0.100 ----- 0.051 1.920 0.193 RESID 5 (F): ----- -0.214 ----- 0.508 -0.531 0.310 RESID 6 (E): ----- -0.355 ----- -0.483 -1.729 -0.375 RESID 7 (G): ----- ----- ----- 0.096 ----- 0.812 RESID 8 (E): ----- -0.030 ----- -0.172 2.392 0.129 RESID 9 (S): ----- -0.283 ----- 0.870 -0.243 -0.046 RESID 10 (C): ----- 0.503 ----- -3.951 21.122 -0.541 RESID 11 (N): ----- 0.278 ----- 0.536 2.685 0.233 RESID 12 (V): ----- -0.259 ----- 1.299 0.318 0.059 RESID 13 (Q): ----- -0.006 ----- -3.209 0.600 0.070 RESID 14 (F): ----- 0.097 ----- 0.406 1.560 1.259 RESID 15 (Y): ----- -0.319 ----- 2.231 -1.810 1.075 RESID 16 (P): ----- -0.209 ----- 0.232 -1.496 ----- RESID 17 (C): ----- 0.182 ----- -2.300 12.349 -0.157 RESID 18 (C): ----- -0.165 ----- -4.215 13.084 0.960 RESID 19 (P): ----- -0.033 ----- 0.100 -0.332 ----- RESID 20 (G): ----- ----- ----- 0.619 ----- -0.193 RESID 21 (L): ----- 0.194 ----- -1.254 0.804 -0.407 RESID 22 (G): ----- ----- ----- 1.972 ----- 0.386 RESID 23 (L): ----- -0.733 ----- -2.532 -1.184 -0.117 RESID 24 (T): ----- -0.247 ----- -0.192 -1.092 0.159 RESID 25 (C): ----- -0.596 ----- -3.380 12.893 -0.666 RESID 26 (I): ----- 0.113 ----- -2.217 0.141 -0.175 RESID 27 (P): ----- 0.135 ----- 0.967 1.434 ----- RESID 28 (G): ----- ----- ----- 1.941 ----- -0.492 RESID 29 (N): ----- -0.004 ----- -0.813 0.029 0.248 RESID 30 (P): ----- -0.146 ----- -0.099 1.741 ----- RESID 31 (D): ----- 1.073 ----- -0.367 -2.899 0.482 RESID 32 (G): ----- ----- ----- 1.996 ----- 0.128 RESID 33 (T): ----- -0.224 ----- 0.571 0.183 0.479 RESID 34 (C): ----- -0.006 ----- -3.068 16.186 -0.389 RESID 35 (Y): ----- 0.050 ----- 0.622 -0.292 0.237 RESID 36 (Y): ----- -0.676 ----- 0.272 -0.750 -0.322 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 39 Average Difference: 0.074 +/- 0.406 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: 1.775 ppm Count: 34 Average Difference: 0.416 +/- 1.752 ppm DATA CS_STAT_INFO CB RMS: 7.047 ppm Count: 29 Average Difference: -3.141 +/- 6.420 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 30 Average Difference: -0.106 +/- 0.479 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.323 -0.978 RESID 3 (C): CA 53.485 53.485 54.842 -1.357 RESID 3 (C): CB 43.302 43.302 30.772 12.530 RESID 3 (C): H 7.453 7.453 7.541 -0.088 RESID 4 (A): HA 4.569 4.569 4.716 -0.147 RESID 4 (A): CA 50.700 50.700 50.535 0.165 RESID 4 (A): CB 23.045 23.045 20.861 2.184 RESID 4 (A): H 8.479 8.479 8.355 0.124 RESID 5 (F): HA 4.579 4.579 4.790 -0.211 RESID 5 (F): CA 55.510 55.510 55.020 0.490 RESID 5 (F): CB 39.865 39.865 40.411 -0.546 RESID 5 (F): H 7.862 7.862 7.884 -0.022 RESID 6 (E): HA 3.641 3.641 4.108 -0.467 RESID 6 (E): CA 57.762 57.762 57.899 -0.137 RESID 6 (E): CB 27.895 27.895 29.779 -1.884 RESID 6 (E): H 8.271 8.271 8.567 -0.296 RESID 7 (G): CA 44.931 44.931 44.991 -0.060 RESID 7 (G): H 9.358 9.358 8.509 0.849 RESID 8 (E): HA 4.632 4.632 4.684 -0.052 RESID 8 (E): CA 53.905 53.905 53.645 0.260 RESID 8 (E): CB 33.672 33.672 31.517 2.155 RESID 8 (E): H 7.811 7.811 7.672 0.139 RESID 9 (S): HA 4.969 4.969 5.395 -0.426 RESID 9 (S): CA 59.134 59.134 57.092 2.042 RESID 9 (S): CB 64.097 64.097 63.945 0.152 RESID 9 (S): H 8.309 8.309 8.371 -0.062 RESID 10 (C): HA 5.387 5.387 4.805 0.582 RESID 10 (C): CA 52.922 52.922 56.889 -3.967 RESID 10 (C): CB 51.011 51.011 30.231 20.780 RESID 10 (C): H 8.540 8.540 9.096 -0.556 RESID 11 (N): HA 5.385 5.385 5.073 0.312 RESID 11 (N): CA 52.927 52.927 52.458 0.469 RESID 11 (N): CB 42.843 42.843 39.871 2.972 RESID 11 (N): H 8.727 8.727 8.466 0.261 RESID 12 (V): HA 3.650 3.650 3.913 -0.263 RESID 12 (V): CA 65.416 65.416 64.061 1.355 RESID 12 (V): CB 31.816 31.816 31.444 0.372 RESID 12 (V): H 8.498 8.498 8.439 0.059 RESID 13 (Q): HA 4.273 4.273 4.286 -0.013 RESID 13 (Q): CA 53.999 53.999 57.136 -3.136 RESID 13 (Q): CB 30.235 30.235 29.672 0.563 RESID 13 (Q): H 7.749 7.749 7.652 0.097 RESID 14 (F): HA 4.832 4.832 4.744 0.088 RESID 14 (F): CA 58.196 58.196 57.738 0.458 RESID 14 (F): CB 42.137 42.137 40.615 1.522 RESID 14 (F): H 8.178 8.178 6.889 1.289 RESID 15 (Y): HA 4.821 4.821 5.130 -0.309 RESID 15 (Y): CA 57.446 57.446 55.217 2.229 RESID 15 (Y): CB 39.031 39.031 40.839 -1.808 RESID 15 (Y): H 8.605 8.605 7.519 1.086 RESID 16 (P): HA 4.267 4.267 4.475 -0.208 RESID 16 (P): CA 62.374 62.374 62.093 0.281 RESID 16 (P): CB 31.993 31.993 33.471 -1.478 RESID 17 (C): HA 4.841 4.841 4.638 0.203 RESID 17 (C): CA 55.895 55.895 58.211 -2.316 RESID 17 (C): CB 40.665 40.665 28.323 12.342 RESID 17 (C): H 8.138 8.138 8.259 -0.121 RESID 18 (C): HA 4.516 4.516 4.673 -0.157 RESID 18 (C): CA 53.001 53.001 57.195 -4.194 RESID 18 (C): CB 38.709 38.709 25.583 13.126 RESID 18 (C): H 9.645 9.645 8.668 0.977 RESID 19 (P): HA 4.466 4.466 4.496 -0.030 RESID 19 (P): CA 63.016 63.016 62.905 0.111 RESID 19 (P): CB 32.092 32.092 32.428 -0.336 RESID 20 (G): CA 45.816 45.816 45.291 0.525 RESID 20 (G): H 8.510 8.510 8.749 -0.239 RESID 21 (L): HA 4.604 4.604 4.420 0.184 RESID 21 (L): CA 53.910 53.910 55.437 -1.527 RESID 21 (L): CB 43.924 43.924 43.243 0.681 RESID 21 (L): H 7.616 7.616 8.010 -0.394 RESID 22 (G): CA 46.280 46.280 44.296 1.984 RESID 22 (G): H 8.351 8.351 7.952 0.399 RESID 23 (L): HA 4.927 4.927 5.680 -0.753 RESID 23 (L): CA 50.764 50.764 53.285 -2.521 RESID 23 (L): CB 44.260 44.260 45.571 -1.311 RESID 23 (L): H 7.695 7.695 7.853 -0.158 RESID 24 (T): HA 4.370 4.370 4.631 -0.261 RESID 24 (T): CA 60.616 60.616 60.468 0.148 RESID 24 (T): CB 70.621 70.621 71.564 -0.943 RESID 24 (T): H 9.043 9.043 8.748 0.295 RESID 25 (C): HA 4.697 4.697 5.210 -0.513 RESID 25 (C): CA 54.828 54.828 57.983 -3.155 RESID 25 (C): CB 40.389 40.389 27.076 13.313 RESID 25 (C): H 8.099 8.099 8.852 -0.753 RESID 26 (I): HA 4.628 4.628 4.529 0.099 RESID 26 (I): CA 56.991 56.991 59.037 -2.046 RESID 26 (I): CB 41.001 41.001 41.056 -0.055 RESID 26 (I): H 8.555 8.555 8.971 -0.416 RESID 27 (P): HA 4.543 4.543 4.363 0.180 RESID 27 (P): CA 64.330 64.330 63.803 0.527 RESID 27 (P): CB 33.850 33.850 32.399 1.451 RESID 28 (G): CA 47.075 47.075 45.283 1.792 RESID 28 (G): H 7.880 7.880 8.371 -0.491 RESID 29 (N): HA 5.021 5.021 5.001 0.020 RESID 29 (N): CA 50.907 50.907 51.740 -0.833 RESID 29 (N): CB 38.690 38.690 38.697 -0.007 RESID 29 (N): H 7.996 7.996 7.760 0.236 RESID 30 (P): HA 4.354 4.354 4.471 -0.117 RESID 30 (P): CA 63.520 63.520 63.664 -0.144 RESID 30 (P): CB 34.734 34.734 32.903 1.831 RESID 31 (D): HA 5.861 5.861 4.736 1.125 RESID 31 (D): CA 52.483 52.483 52.962 -0.479 RESID 31 (D): CB 40.028 40.028 42.676 -2.648 RESID 31 (D): H 8.148 8.148 7.683 0.465 RESID 32 (G): CA 47.046 47.046 44.867 2.179 RESID 32 (G): H 8.459 8.459 8.362 0.097 RESID 33 (T): HA 4.835 4.835 5.172 -0.337 RESID 33 (T): CA 61.752 61.752 61.024 0.728 RESID 33 (T): CB 71.796 71.796 71.694 0.102 RESID 33 (T): H 8.667 8.667 8.142 0.525 RESID 34 (C): HA 5.129 5.129 5.298 -0.169 RESID 34 (C): CA 56.349 56.349 59.262 -2.913 RESID 34 (C): CB 42.033 42.033 26.000 16.033 RESID 34 (C): H 8.253 8.253 8.623 -0.370 RESID 35 (Y): HA 4.856 4.856 4.811 0.045 RESID 35 (Y): CA 56.725 56.725 56.023 0.702 RESID 35 (Y): CB 42.482 42.482 42.706 -0.224 RESID 35 (Y): H 9.299 9.299 9.038 0.261 RESID 36 (Y): HA 4.827 4.827 5.466 -0.639 RESID 36 (Y): CA 58.241 58.241 57.945 0.296 RESID 36 (Y): CB 39.095 39.095 39.802 -0.707 RESID 36 (Y): H 8.548 8.548 8.855 -0.307 N HA C CA CB H RESID 4 (A): ----- -0.147 ----- 0.165 2.184 0.124 RESID 5 (F): ----- -0.211 ----- 0.490 -0.546 -0.022 RESID 6 (E): ----- -0.467 ----- -0.137 -1.884 -0.296 RESID 7 (G): ----- ----- ----- -0.060 ----- 0.849 RESID 8 (E): ----- -0.052 ----- 0.260 2.155 0.139 RESID 9 (S): ----- -0.426 ----- 2.042 0.152 -0.062 RESID 10 (C): ----- 0.582 ----- -3.967 20.780 -0.556 RESID 11 (N): ----- 0.312 ----- 0.469 2.972 0.261 RESID 12 (V): ----- -0.263 ----- 1.355 0.372 0.059 RESID 13 (Q): ----- -0.013 ----- -3.136 0.563 0.097 RESID 14 (F): ----- 0.088 ----- 0.458 1.522 1.289 RESID 15 (Y): ----- -0.309 ----- 2.229 -1.808 1.086 RESID 16 (P): ----- -0.208 ----- 0.281 -1.478 ----- RESID 17 (C): ----- 0.203 ----- -2.316 12.342 -0.121 RESID 18 (C): ----- -0.157 ----- -4.194 13.126 0.977 RESID 19 (P): ----- -0.030 ----- 0.111 -0.336 ----- RESID 20 (G): ----- ----- ----- 0.525 ----- -0.239 RESID 21 (L): ----- 0.184 ----- -1.527 0.681 -0.394 RESID 22 (G): ----- ----- ----- 1.984 ----- 0.399 RESID 23 (L): ----- -0.753 ----- -2.521 -1.311 -0.158 RESID 24 (T): ----- -0.261 ----- 0.148 -0.943 0.295 RESID 25 (C): ----- -0.513 ----- -3.155 13.313 -0.753 RESID 26 (I): ----- 0.099 ----- -2.046 -0.055 -0.416 RESID 27 (P): ----- 0.180 ----- 0.527 1.451 ----- RESID 28 (G): ----- ----- ----- 1.792 ----- -0.491 RESID 29 (N): ----- 0.020 ----- -0.833 -0.007 0.236 RESID 30 (P): ----- -0.117 ----- -0.144 1.831 ----- RESID 31 (D): ----- 1.125 ----- -0.479 -2.648 0.465 RESID 32 (G): ----- ----- ----- 2.179 ----- 0.097 RESID 33 (T): ----- -0.337 ----- 0.728 0.102 0.525 RESID 34 (C): ----- -0.169 ----- -2.913 16.033 -0.370 RESID 35 (Y): ----- 0.045 ----- 0.702 -0.224 0.261 RESID 36 (Y): ----- -0.639 ----- 0.296 -0.707 -0.307 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 39 Average Difference: 0.087 +/- 0.421 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: 1.783 ppm Count: 34 Average Difference: 0.354 +/- 1.773 ppm DATA CS_STAT_INFO CB RMS: 6.934 ppm Count: 29 Average Difference: -3.109 +/- 6.307 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 30 Average Difference: -0.096 +/- 0.495 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.317 -0.972 RESID 3 (C): CA 53.485 53.485 54.745 -1.260 RESID 3 (C): CB 43.302 43.302 30.706 12.596 RESID 3 (C): H 7.453 7.453 7.586 -0.133 RESID 4 (A): HA 4.569 4.569 4.737 -0.168 RESID 4 (A): CA 50.700 50.700 50.706 -0.006 RESID 4 (A): CB 23.045 23.045 21.128 1.917 RESID 4 (A): H 8.479 8.479 8.319 0.160 RESID 5 (F): HA 4.579 4.579 4.803 -0.224 RESID 5 (F): CA 55.510 55.510 55.028 0.482 RESID 5 (F): CB 39.865 39.865 40.396 -0.531 RESID 5 (F): H 7.862 7.862 7.515 0.347 RESID 6 (E): HA 3.641 3.641 4.003 -0.362 RESID 6 (E): CA 57.762 57.762 58.262 -0.500 RESID 6 (E): CB 27.895 27.895 29.715 -1.820 RESID 6 (E): H 8.271 8.271 8.640 -0.369 RESID 7 (G): CA 44.931 44.931 44.883 0.048 RESID 7 (G): H 9.358 9.358 8.580 0.778 RESID 8 (E): HA 4.632 4.632 4.622 0.010 RESID 8 (E): CA 53.905 53.905 54.350 -0.445 RESID 8 (E): CB 33.672 33.672 31.149 2.523 RESID 8 (E): H 7.811 7.811 7.645 0.166 RESID 9 (S): HA 4.969 4.969 5.116 -0.147 RESID 9 (S): CA 59.134 59.134 58.353 0.781 RESID 9 (S): CB 64.097 64.097 64.485 -0.388 RESID 9 (S): H 8.309 8.309 8.309 0.000 RESID 10 (C): HA 5.387 5.387 4.810 0.577 RESID 10 (C): CA 52.922 52.922 56.950 -4.029 RESID 10 (C): CB 51.011 51.011 29.742 21.269 RESID 10 (C): H 8.540 8.540 9.249 -0.709 RESID 11 (N): HA 5.385 5.385 5.175 0.210 RESID 11 (N): CA 52.927 52.927 52.556 0.371 RESID 11 (N): CB 42.843 42.843 40.435 2.408 RESID 11 (N): H 8.727 8.727 8.466 0.261 RESID 12 (V): HA 3.650 3.650 3.899 -0.249 RESID 12 (V): CA 65.416 65.416 63.942 1.474 RESID 12 (V): CB 31.816 31.816 31.476 0.340 RESID 12 (V): H 8.498 8.498 8.544 -0.046 RESID 13 (Q): HA 4.273 4.273 4.237 0.036 RESID 13 (Q): CA 53.999 53.999 57.319 -3.320 RESID 13 (Q): CB 30.235 30.235 29.606 0.629 RESID 13 (Q): H 7.749 7.749 7.688 0.061 RESID 14 (F): HA 4.832 4.832 4.687 0.145 RESID 14 (F): CA 58.196 58.196 57.685 0.511 RESID 14 (F): CB 42.137 42.137 40.049 2.088 RESID 14 (F): H 8.178 8.178 6.840 1.338 RESID 15 (Y): HA 4.821 4.821 5.144 -0.323 RESID 15 (Y): CA 57.446 57.446 55.210 2.236 RESID 15 (Y): CB 39.031 39.031 40.742 -1.711 RESID 15 (Y): H 8.605 8.605 7.541 1.064 RESID 16 (P): HA 4.267 4.267 4.494 -0.227 RESID 16 (P): CA 62.374 62.374 62.139 0.235 RESID 16 (P): CB 31.993 31.993 33.453 -1.460 RESID 17 (C): HA 4.841 4.841 4.640 0.201 RESID 17 (C): CA 55.895 55.895 58.396 -2.501 RESID 17 (C): CB 40.665 40.665 28.242 12.423 RESID 17 (C): H 8.138 8.138 8.296 -0.158 RESID 18 (C): HA 4.516 4.516 4.685 -0.169 RESID 18 (C): CA 53.001 53.001 57.242 -4.241 RESID 18 (C): CB 38.709 38.709 25.656 13.053 RESID 18 (C): H 9.645 9.645 8.684 0.961 RESID 19 (P): HA 4.466 4.466 4.498 -0.032 RESID 19 (P): CA 63.016 63.016 62.930 0.086 RESID 19 (P): CB 32.092 32.092 32.447 -0.355 RESID 20 (G): CA 45.816 45.816 45.334 0.482 RESID 20 (G): H 8.510 8.510 8.752 -0.242 RESID 21 (L): HA 4.604 4.604 4.418 0.186 RESID 21 (L): CA 53.910 53.910 55.444 -1.534 RESID 21 (L): CB 43.924 43.924 43.260 0.665 RESID 21 (L): H 7.616 7.616 7.992 -0.376 RESID 22 (G): CA 46.280 46.280 44.253 2.027 RESID 22 (G): H 8.351 8.351 7.915 0.436 RESID 23 (L): HA 4.927 4.927 5.693 -0.766 RESID 23 (L): CA 50.764 50.764 53.237 -2.473 RESID 23 (L): CB 44.260 44.260 45.856 -1.596 RESID 23 (L): H 7.695 7.695 7.778 -0.083 RESID 24 (T): HA 4.370 4.370 4.623 -0.253 RESID 24 (T): CA 60.616 60.616 60.795 -0.179 RESID 24 (T): CB 70.621 70.621 71.768 -1.147 RESID 24 (T): H 9.043 9.043 8.856 0.187 RESID 25 (C): HA 4.697 4.697 5.219 -0.522 RESID 25 (C): CA 54.828 54.828 58.073 -3.245 RESID 25 (C): CB 40.389 40.389 27.178 13.211 RESID 25 (C): H 8.099 8.099 8.793 -0.694 RESID 26 (I): HA 4.628 4.628 4.556 0.072 RESID 26 (I): CA 56.991 56.991 59.044 -2.053 RESID 26 (I): CB 41.001 41.001 41.007 -0.006 RESID 26 (I): H 8.555 8.555 8.994 -0.439 RESID 27 (P): HA 4.543 4.543 4.370 0.173 RESID 27 (P): CA 64.330 64.330 63.997 0.333 RESID 27 (P): CB 33.850 33.850 32.318 1.532 RESID 28 (G): CA 47.075 47.075 45.240 1.835 RESID 28 (G): H 7.880 7.880 8.378 -0.498 RESID 29 (N): HA 5.021 5.021 4.983 0.038 RESID 29 (N): CA 50.907 50.907 51.935 -1.028 RESID 29 (N): CB 38.690 38.690 38.645 0.045 RESID 29 (N): H 7.996 7.996 7.775 0.221 RESID 30 (P): HA 4.354 4.354 4.522 -0.168 RESID 30 (P): CA 63.520 63.520 63.664 -0.144 RESID 30 (P): CB 34.734 34.734 32.751 1.983 RESID 31 (D): HA 5.861 5.861 4.935 0.926 RESID 31 (D): CA 52.483 52.483 54.900 -2.417 RESID 31 (D): CB 40.028 40.028 42.563 -2.535 RESID 31 (D): H 8.148 8.148 7.711 0.437 RESID 32 (G): CA 47.046 47.046 45.035 2.011 RESID 32 (G): H 8.459 8.459 8.494 -0.035 RESID 33 (T): HA 4.835 4.835 4.880 -0.045 RESID 33 (T): CA 61.752 61.752 61.317 0.435 RESID 33 (T): CB 71.796 71.796 70.082 1.714 RESID 33 (T): H 8.667 8.667 8.736 -0.069 RESID 34 (C): HA 5.129 5.129 5.168 -0.039 RESID 34 (C): CA 56.349 56.349 59.343 -2.994 RESID 34 (C): CB 42.033 42.033 25.814 16.219 RESID 34 (C): H 8.253 8.253 8.508 -0.255 RESID 35 (Y): HA 4.856 4.856 4.815 0.041 RESID 35 (Y): CA 56.725 56.725 55.979 0.746 RESID 35 (Y): CB 42.482 42.482 42.535 -0.054 RESID 35 (Y): H 9.299 9.299 9.044 0.254 RESID 36 (Y): HA 4.827 4.827 5.624 -0.797 RESID 36 (Y): CA 58.241 58.241 57.806 0.436 RESID 36 (Y): CB 39.095 39.095 39.895 -0.800 RESID 36 (Y): H 8.548 8.548 8.852 -0.304 N HA C CA CB H RESID 4 (A): ----- -0.168 ----- -0.006 1.917 0.160 RESID 5 (F): ----- -0.224 ----- 0.482 -0.531 0.347 RESID 6 (E): ----- -0.362 ----- -0.500 -1.820 -0.369 RESID 7 (G): ----- ----- ----- 0.048 ----- 0.778 RESID 8 (E): ----- 0.010 ----- -0.445 2.523 0.166 RESID 9 (S): ----- -0.147 ----- 0.781 -0.388 0.000 RESID 10 (C): ----- 0.577 ----- -4.029 21.269 -0.709 RESID 11 (N): ----- 0.210 ----- 0.371 2.408 0.261 RESID 12 (V): ----- -0.249 ----- 1.474 0.340 -0.046 RESID 13 (Q): ----- 0.036 ----- -3.320 0.629 0.061 RESID 14 (F): ----- 0.145 ----- 0.511 2.088 1.338 RESID 15 (Y): ----- -0.323 ----- 2.236 -1.711 1.064 RESID 16 (P): ----- -0.227 ----- 0.235 -1.460 ----- RESID 17 (C): ----- 0.201 ----- -2.501 12.423 -0.158 RESID 18 (C): ----- -0.169 ----- -4.241 13.053 0.961 RESID 19 (P): ----- -0.032 ----- 0.086 -0.355 ----- RESID 20 (G): ----- ----- ----- 0.482 ----- -0.242 RESID 21 (L): ----- 0.186 ----- -1.534 0.665 -0.376 RESID 22 (G): ----- ----- ----- 2.027 ----- 0.436 RESID 23 (L): ----- -0.766 ----- -2.473 -1.596 -0.083 RESID 24 (T): ----- -0.253 ----- -0.179 -1.147 0.187 RESID 25 (C): ----- -0.522 ----- -3.245 13.211 -0.694 RESID 26 (I): ----- 0.072 ----- -2.053 -0.006 -0.439 RESID 27 (P): ----- 0.173 ----- 0.333 1.532 ----- RESID 28 (G): ----- ----- ----- 1.835 ----- -0.498 RESID 29 (N): ----- 0.038 ----- -1.028 0.045 0.221 RESID 30 (P): ----- -0.168 ----- -0.144 1.983 ----- RESID 31 (D): ----- 0.926 ----- -2.417 -2.535 0.437 RESID 32 (G): ----- ----- ----- 2.011 ----- -0.035 RESID 33 (T): ----- -0.045 ----- 0.435 1.714 -0.069 RESID 34 (C): ----- -0.039 ----- -2.994 16.219 -0.255 RESID 35 (Y): ----- 0.041 ----- 0.746 -0.054 0.254 RESID 36 (Y): ----- -0.797 ----- 0.436 -0.800 -0.304 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 39 Average Difference: 0.069 +/- 0.405 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: 1.831 ppm Count: 34 Average Difference: 0.525 +/- 1.780 ppm DATA CS_STAT_INFO CB RMS: 7.006 ppm Count: 29 Average Difference: -3.180 +/- 6.354 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 30 Average Difference: -0.075 +/- 0.492 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.297 -0.952 RESID 3 (C): CA 53.485 53.485 54.413 -0.928 RESID 3 (C): CB 43.302 43.302 29.519 13.783 RESID 3 (C): H 7.453 7.453 7.699 -0.246 RESID 4 (A): HA 4.569 4.569 4.686 -0.117 RESID 4 (A): CA 50.700 50.700 50.670 0.030 RESID 4 (A): CB 23.045 23.045 21.073 1.972 RESID 4 (A): H 8.479 8.479 8.360 0.119 RESID 5 (F): HA 4.579 4.579 4.773 -0.194 RESID 5 (F): CA 55.510 55.510 55.121 0.389 RESID 5 (F): CB 39.865 39.865 40.431 -0.566 RESID 5 (F): H 7.862 7.862 7.551 0.311 RESID 6 (E): HA 3.641 3.641 4.118 -0.477 RESID 6 (E): CA 57.762 57.762 57.920 -0.159 RESID 6 (E): CB 27.895 27.895 29.742 -1.847 RESID 6 (E): H 8.271 8.271 8.583 -0.312 RESID 7 (G): CA 44.931 44.931 44.953 -0.022 RESID 7 (G): H 9.358 9.358 8.492 0.866 RESID 8 (E): HA 4.632 4.632 4.610 0.022 RESID 8 (E): CA 53.905 53.905 53.718 0.187 RESID 8 (E): CB 33.672 33.672 31.711 1.961 RESID 8 (E): H 7.811 7.811 7.625 0.186 RESID 9 (S): HA 4.969 4.969 5.338 -0.369 RESID 9 (S): CA 59.134 59.134 57.532 1.602 RESID 9 (S): CB 64.097 64.097 64.047 0.050 RESID 9 (S): H 8.309 8.309 8.389 -0.080 RESID 10 (C): HA 5.387 5.387 4.875 0.512 RESID 10 (C): CA 52.922 52.922 56.526 -3.604 RESID 10 (C): CB 51.011 51.011 30.120 20.891 RESID 10 (C): H 8.540 8.540 9.013 -0.473 RESID 11 (N): HA 5.385 5.385 5.109 0.276 RESID 11 (N): CA 52.927 52.927 52.397 0.530 RESID 11 (N): CB 42.843 42.843 40.228 2.615 RESID 11 (N): H 8.727 8.727 8.476 0.251 RESID 12 (V): HA 3.650 3.650 3.945 -0.295 RESID 12 (V): CA 65.416 65.416 63.275 2.141 RESID 12 (V): CB 31.816 31.816 31.026 0.790 RESID 12 (V): H 8.498 8.498 8.424 0.074 RESID 13 (Q): HA 4.273 4.273 4.291 -0.018 RESID 13 (Q): CA 53.999 53.999 57.020 -3.021 RESID 13 (Q): CB 30.235 30.235 29.913 0.322 RESID 13 (Q): H 7.749 7.749 7.658 0.091 RESID 14 (F): HA 4.832 4.832 4.740 0.092 RESID 14 (F): CA 58.196 58.196 57.791 0.405 RESID 14 (F): CB 42.137 42.137 40.590 1.547 RESID 14 (F): H 8.178 8.178 6.913 1.265 RESID 15 (Y): HA 4.821 4.821 5.157 -0.336 RESID 15 (Y): CA 57.446 57.446 55.215 2.231 RESID 15 (Y): CB 39.031 39.031 40.819 -1.788 RESID 15 (Y): H 8.605 8.605 7.522 1.083 RESID 16 (P): HA 4.267 4.267 4.480 -0.213 RESID 16 (P): CA 62.374 62.374 62.113 0.261 RESID 16 (P): CB 31.993 31.993 33.474 -1.481 RESID 17 (C): HA 4.841 4.841 4.673 0.168 RESID 17 (C): CA 55.895 55.895 58.160 -2.265 RESID 17 (C): CB 40.665 40.665 28.367 12.298 RESID 17 (C): H 8.138 8.138 8.267 -0.129 RESID 18 (C): HA 4.516 4.516 4.680 -0.164 RESID 18 (C): CA 53.001 53.001 57.191 -4.190 RESID 18 (C): CB 38.709 38.709 25.598 13.111 RESID 18 (C): H 9.645 9.645 8.686 0.959 RESID 19 (P): HA 4.466 4.466 4.499 -0.033 RESID 19 (P): CA 63.016 63.016 62.901 0.115 RESID 19 (P): CB 32.092 32.092 32.432 -0.340 RESID 20 (G): CA 45.816 45.816 45.286 0.530 RESID 20 (G): H 8.510 8.510 8.753 -0.243 RESID 21 (L): HA 4.604 4.604 4.429 0.175 RESID 21 (L): CA 53.910 53.910 55.404 -1.494 RESID 21 (L): CB 43.924 43.924 43.117 0.807 RESID 21 (L): H 7.616 7.616 7.982 -0.366 RESID 22 (G): CA 46.280 46.280 44.363 1.917 RESID 22 (G): H 8.351 8.351 8.011 0.340 RESID 23 (L): HA 4.927 4.927 5.656 -0.729 RESID 23 (L): CA 50.764 50.764 53.316 -2.552 RESID 23 (L): CB 44.260 44.260 45.354 -1.094 RESID 23 (L): H 7.695 7.695 7.860 -0.165 RESID 24 (T): HA 4.370 4.370 4.631 -0.261 RESID 24 (T): CA 60.616 60.616 60.479 0.137 RESID 24 (T): CB 70.621 70.621 71.556 -0.935 RESID 24 (T): H 9.043 9.043 8.799 0.244 RESID 25 (C): HA 4.697 4.697 5.264 -0.567 RESID 25 (C): CA 54.828 54.828 58.086 -3.258 RESID 25 (C): CB 40.389 40.389 27.345 13.044 RESID 25 (C): H 8.099 8.099 8.832 -0.733 RESID 26 (I): HA 4.628 4.628 4.517 0.111 RESID 26 (I): CA 56.991 56.991 59.211 -2.220 RESID 26 (I): CB 41.001 41.001 40.901 0.100 RESID 26 (I): H 8.555 8.555 8.760 -0.205 RESID 27 (P): HA 4.543 4.543 4.411 0.132 RESID 27 (P): CA 64.330 64.330 63.338 0.992 RESID 27 (P): CB 33.850 33.850 32.425 1.425 RESID 28 (G): CA 47.075 47.075 45.087 1.988 RESID 28 (G): H 7.880 7.880 8.321 -0.441 RESID 29 (N): HA 5.021 5.021 4.974 0.047 RESID 29 (N): CA 50.907 50.907 51.720 -0.813 RESID 29 (N): CB 38.690 38.690 38.774 -0.084 RESID 29 (N): H 7.996 7.996 7.826 0.170 RESID 30 (P): HA 4.354 4.354 4.669 -0.315 RESID 30 (P): CA 63.520 63.520 63.627 -0.107 RESID 30 (P): CB 34.734 34.734 32.485 2.249 RESID 31 (D): HA 5.861 5.861 4.890 0.971 RESID 31 (D): CA 52.483 52.483 52.833 -0.350 RESID 31 (D): CB 40.028 40.028 42.197 -2.169 RESID 31 (D): H 8.148 8.148 7.972 0.176 RESID 32 (G): CA 47.046 47.046 44.896 2.150 RESID 32 (G): H 8.459 8.459 8.268 0.191 RESID 33 (T): HA 4.835 4.835 5.190 -0.355 RESID 33 (T): CA 61.752 61.752 61.014 0.738 RESID 33 (T): CB 71.796 71.796 71.804 -0.008 RESID 33 (T): H 8.667 8.667 8.179 0.488 RESID 34 (C): HA 5.129 5.129 5.209 -0.080 RESID 34 (C): CA 56.349 56.349 59.294 -2.945 RESID 34 (C): CB 42.033 42.033 25.940 16.093 RESID 34 (C): H 8.253 8.253 8.631 -0.378 RESID 35 (Y): HA 4.856 4.856 4.810 0.046 RESID 35 (Y): CA 56.725 56.725 56.078 0.647 RESID 35 (Y): CB 42.482 42.482 42.766 -0.284 RESID 35 (Y): H 9.299 9.299 9.039 0.260 RESID 36 (Y): HA 4.827 4.827 5.432 -0.605 RESID 36 (Y): CA 58.241 58.241 58.000 0.241 RESID 36 (Y): CB 39.095 39.095 39.825 -0.730 RESID 36 (Y): H 8.548 8.548 8.860 -0.312 N HA C CA CB H RESID 4 (A): ----- -0.117 ----- 0.030 1.972 0.119 RESID 5 (F): ----- -0.194 ----- 0.389 -0.566 0.311 RESID 6 (E): ----- -0.477 ----- -0.159 -1.847 -0.312 RESID 7 (G): ----- ----- ----- -0.022 ----- 0.866 RESID 8 (E): ----- 0.022 ----- 0.187 1.961 0.186 RESID 9 (S): ----- -0.369 ----- 1.602 0.050 -0.080 RESID 10 (C): ----- 0.512 ----- -3.604 20.891 -0.473 RESID 11 (N): ----- 0.276 ----- 0.530 2.615 0.251 RESID 12 (V): ----- -0.295 ----- 2.141 0.790 0.074 RESID 13 (Q): ----- -0.018 ----- -3.021 0.322 0.091 RESID 14 (F): ----- 0.092 ----- 0.405 1.547 1.265 RESID 15 (Y): ----- -0.336 ----- 2.231 -1.788 1.083 RESID 16 (P): ----- -0.213 ----- 0.261 -1.481 ----- RESID 17 (C): ----- 0.168 ----- -2.265 12.298 -0.129 RESID 18 (C): ----- -0.164 ----- -4.190 13.111 0.959 RESID 19 (P): ----- -0.033 ----- 0.115 -0.340 ----- RESID 20 (G): ----- ----- ----- 0.530 ----- -0.243 RESID 21 (L): ----- 0.175 ----- -1.494 0.807 -0.366 RESID 22 (G): ----- ----- ----- 1.917 ----- 0.340 RESID 23 (L): ----- -0.729 ----- -2.552 -1.094 -0.165 RESID 24 (T): ----- -0.261 ----- 0.137 -0.935 0.244 RESID 25 (C): ----- -0.567 ----- -3.258 13.044 -0.733 RESID 26 (I): ----- 0.111 ----- -2.220 0.100 -0.205 RESID 27 (P): ----- 0.132 ----- 0.992 1.425 ----- RESID 28 (G): ----- ----- ----- 1.988 ----- -0.441 RESID 29 (N): ----- 0.047 ----- -0.813 -0.084 0.170 RESID 30 (P): ----- -0.315 ----- -0.107 2.249 ----- RESID 31 (D): ----- 0.971 ----- -0.350 -2.169 0.176 RESID 32 (G): ----- ----- ----- 2.150 ----- 0.191 RESID 33 (T): ----- -0.355 ----- 0.738 -0.008 0.488 RESID 34 (C): ----- -0.080 ----- -2.945 16.093 -0.378 RESID 35 (Y): ----- 0.046 ----- 0.647 -0.284 0.260 RESID 36 (Y): ----- -0.605 ----- 0.241 -0.730 -0.312 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 39 Average Difference: 0.098 +/- 0.410 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: 1.773 ppm Count: 34 Average Difference: 0.315 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 6.999 ppm Count: 29 Average Difference: -3.163 +/- 6.354 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 30 Average Difference: -0.100 +/- 0.476 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.178 -0.833 RESID 3 (C): CA 53.485 53.485 54.689 -1.204 RESID 3 (C): CB 43.302 43.302 29.256 14.046 RESID 3 (C): H 7.453 7.453 7.604 -0.151 RESID 4 (A): HA 4.569 4.569 4.663 -0.094 RESID 4 (A): CA 50.700 50.700 50.659 0.041 RESID 4 (A): CB 23.045 23.045 21.122 1.923 RESID 4 (A): H 8.479 8.479 8.321 0.158 RESID 5 (F): HA 4.579 4.579 4.790 -0.211 RESID 5 (F): CA 55.510 55.510 55.012 0.498 RESID 5 (F): CB 39.865 39.865 40.428 -0.563 RESID 5 (F): H 7.862 7.862 7.505 0.357 RESID 6 (E): HA 3.641 3.641 3.999 -0.358 RESID 6 (E): CA 57.762 57.762 58.238 -0.476 RESID 6 (E): CB 27.895 27.895 29.655 -1.760 RESID 6 (E): H 8.271 8.271 8.642 -0.371 RESID 7 (G): CA 44.931 44.931 44.849 0.082 RESID 7 (G): H 9.358 9.358 8.550 0.808 RESID 8 (E): HA 4.632 4.632 4.720 -0.088 RESID 8 (E): CA 53.905 53.905 53.993 -0.089 RESID 8 (E): CB 33.672 33.672 30.945 2.727 RESID 8 (E): H 7.811 7.811 7.659 0.152 RESID 9 (S): HA 4.969 4.969 5.305 -0.336 RESID 9 (S): CA 59.134 59.134 56.559 2.575 RESID 9 (S): CB 64.097 64.097 64.513 -0.416 RESID 9 (S): H 8.309 8.309 8.354 -0.045 RESID 10 (C): HA 5.387 5.387 4.845 0.542 RESID 10 (C): CA 52.922 52.922 57.153 -4.231 RESID 10 (C): CB 51.011 51.011 30.194 20.817 RESID 10 (C): H 8.540 8.540 8.959 -0.419 RESID 11 (N): HA 5.385 5.385 5.109 0.276 RESID 11 (N): CA 52.927 52.927 52.402 0.525 RESID 11 (N): CB 42.843 42.843 40.228 2.615 RESID 11 (N): H 8.727 8.727 8.498 0.229 RESID 12 (V): HA 3.650 3.650 3.940 -0.290 RESID 12 (V): CA 65.416 65.416 63.348 2.068 RESID 12 (V): CB 31.816 31.816 31.048 0.768 RESID 12 (V): H 8.498 8.498 8.435 0.063 RESID 13 (Q): HA 4.273 4.273 4.287 -0.014 RESID 13 (Q): CA 53.999 53.999 57.049 -3.050 RESID 13 (Q): CB 30.235 30.235 29.895 0.340 RESID 13 (Q): H 7.749 7.749 7.673 0.076 RESID 14 (F): HA 4.832 4.832 4.735 0.097 RESID 14 (F): CA 58.196 58.196 57.806 0.390 RESID 14 (F): CB 42.137 42.137 40.568 1.569 RESID 14 (F): H 8.178 8.178 6.920 1.258 RESID 15 (Y): HA 4.821 4.821 5.142 -0.321 RESID 15 (Y): CA 57.446 57.446 55.200 2.246 RESID 15 (Y): CB 39.031 39.031 40.813 -1.782 RESID 15 (Y): H 8.605 8.605 7.524 1.081 RESID 16 (P): HA 4.267 4.267 4.478 -0.211 RESID 16 (P): CA 62.374 62.374 62.132 0.242 RESID 16 (P): CB 31.993 31.993 33.492 -1.499 RESID 17 (C): HA 4.841 4.841 4.661 0.180 RESID 17 (C): CA 55.895 55.895 58.195 -2.300 RESID 17 (C): CB 40.665 40.665 28.324 12.341 RESID 17 (C): H 8.138 8.138 8.290 -0.152 RESID 18 (C): HA 4.516 4.516 4.680 -0.164 RESID 18 (C): CA 53.001 53.001 57.211 -4.210 RESID 18 (C): CB 38.709 38.709 25.621 13.088 RESID 18 (C): H 9.645 9.645 8.681 0.964 RESID 19 (P): HA 4.466 4.466 4.497 -0.031 RESID 19 (P): CA 63.016 63.016 62.910 0.106 RESID 19 (P): CB 32.092 32.092 32.428 -0.336 RESID 20 (G): CA 45.816 45.816 45.197 0.619 RESID 20 (G): H 8.510 8.510 8.703 -0.193 RESID 21 (L): HA 4.604 4.604 4.403 0.201 RESID 21 (L): CA 53.910 53.910 55.139 -1.229 RESID 21 (L): CB 43.924 43.924 43.210 0.714 RESID 21 (L): H 7.616 7.616 8.037 -0.421 RESID 22 (G): CA 46.280 46.280 44.241 2.039 RESID 22 (G): H 8.351 8.351 7.886 0.465 RESID 23 (L): HA 4.927 4.927 5.660 -0.733 RESID 23 (L): CA 50.764 50.764 53.279 -2.514 RESID 23 (L): CB 44.260 44.260 45.521 -1.261 RESID 23 (L): H 7.695 7.695 7.828 -0.133 RESID 24 (T): HA 4.370 4.370 4.635 -0.265 RESID 24 (T): CA 60.616 60.616 60.468 0.148 RESID 24 (T): CB 70.621 70.621 71.563 -0.942 RESID 24 (T): H 9.043 9.043 8.825 0.218 RESID 25 (C): HA 4.697 4.697 5.233 -0.536 RESID 25 (C): CA 54.828 54.828 58.084 -3.256 RESID 25 (C): CB 40.389 40.389 27.315 13.074 RESID 25 (C): H 8.099 8.099 8.831 -0.732 RESID 26 (I): HA 4.628 4.628 4.520 0.108 RESID 26 (I): CA 56.991 56.991 59.165 -2.174 RESID 26 (I): CB 41.001 41.001 41.031 -0.030 RESID 26 (I): H 8.555 8.555 8.711 -0.156 RESID 27 (P): HA 4.543 4.543 4.399 0.144 RESID 27 (P): CA 64.330 64.330 63.399 0.931 RESID 27 (P): CB 33.850 33.850 32.456 1.395 RESID 28 (G): CA 47.075 47.075 45.080 1.995 RESID 28 (G): H 7.880 7.880 8.323 -0.443 RESID 29 (N): HA 5.021 5.021 4.973 0.048 RESID 29 (N): CA 50.907 50.907 51.730 -0.823 RESID 29 (N): CB 38.690 38.690 38.784 -0.094 RESID 29 (N): H 7.996 7.996 7.826 0.170 RESID 30 (P): HA 4.354 4.354 4.665 -0.311 RESID 30 (P): CA 63.520 63.520 63.636 -0.116 RESID 30 (P): CB 34.734 34.734 32.480 2.254 RESID 31 (D): HA 5.861 5.861 4.868 0.993 RESID 31 (D): CA 52.483 52.483 52.863 -0.380 RESID 31 (D): CB 40.028 40.028 42.172 -2.144 RESID 31 (D): H 8.148 8.148 7.976 0.172 RESID 32 (G): CA 47.046 47.046 44.872 2.174 RESID 32 (G): H 8.459 8.459 8.268 0.191 RESID 33 (T): HA 4.835 4.835 5.033 -0.198 RESID 33 (T): CA 61.752 61.752 60.844 0.908 RESID 33 (T): CB 71.796 71.796 71.312 0.484 RESID 33 (T): H 8.667 8.667 8.233 0.434 RESID 34 (C): HA 5.129 5.129 5.093 0.036 RESID 34 (C): CA 56.349 56.349 59.294 -2.945 RESID 34 (C): CB 42.033 42.033 25.814 16.219 RESID 34 (C): H 8.253 8.253 8.645 -0.392 RESID 35 (Y): HA 4.856 4.856 4.806 0.050 RESID 35 (Y): CA 56.725 56.725 56.088 0.637 RESID 35 (Y): CB 42.482 42.482 42.738 -0.256 RESID 35 (Y): H 9.299 9.299 9.047 0.252 RESID 36 (Y): HA 4.827 4.827 5.519 -0.692 RESID 36 (Y): CA 58.241 58.241 57.955 0.287 RESID 36 (Y): CB 39.095 39.095 39.842 -0.747 RESID 36 (Y): H 8.548 8.548 8.869 -0.321 N HA C CA CB H RESID 4 (A): ----- -0.094 ----- 0.041 1.923 0.158 RESID 5 (F): ----- -0.211 ----- 0.498 -0.563 0.357 RESID 6 (E): ----- -0.358 ----- -0.476 -1.760 -0.371 RESID 7 (G): ----- ----- ----- 0.082 ----- 0.808 RESID 8 (E): ----- -0.088 ----- -0.089 2.727 0.152 RESID 9 (S): ----- -0.336 ----- 2.575 -0.416 -0.045 RESID 10 (C): ----- 0.542 ----- -4.231 20.817 -0.419 RESID 11 (N): ----- 0.276 ----- 0.525 2.615 0.229 RESID 12 (V): ----- -0.290 ----- 2.068 0.768 0.063 RESID 13 (Q): ----- -0.014 ----- -3.050 0.340 0.076 RESID 14 (F): ----- 0.097 ----- 0.390 1.569 1.258 RESID 15 (Y): ----- -0.321 ----- 2.246 -1.782 1.081 RESID 16 (P): ----- -0.211 ----- 0.242 -1.499 ----- RESID 17 (C): ----- 0.180 ----- -2.300 12.341 -0.152 RESID 18 (C): ----- -0.164 ----- -4.210 13.088 0.964 RESID 19 (P): ----- -0.031 ----- 0.106 -0.336 ----- RESID 20 (G): ----- ----- ----- 0.619 ----- -0.193 RESID 21 (L): ----- 0.201 ----- -1.229 0.714 -0.421 RESID 22 (G): ----- ----- ----- 2.039 ----- 0.465 RESID 23 (L): ----- -0.733 ----- -2.514 -1.261 -0.133 RESID 24 (T): ----- -0.265 ----- 0.148 -0.942 0.218 RESID 25 (C): ----- -0.536 ----- -3.256 13.074 -0.732 RESID 26 (I): ----- 0.108 ----- -2.174 -0.030 -0.156 RESID 27 (P): ----- 0.144 ----- 0.931 1.395 ----- RESID 28 (G): ----- ----- ----- 1.995 ----- -0.443 RESID 29 (N): ----- 0.048 ----- -0.823 -0.094 0.170 RESID 30 (P): ----- -0.311 ----- -0.116 2.254 ----- RESID 31 (D): ----- 0.993 ----- -0.380 -2.144 0.172 RESID 32 (G): ----- ----- ----- 2.174 ----- 0.191 RESID 33 (T): ----- -0.198 ----- 0.908 0.484 0.434 RESID 34 (C): ----- 0.036 ----- -2.945 16.219 -0.392 RESID 35 (Y): ----- 0.050 ----- 0.637 -0.256 0.252 RESID 36 (Y): ----- -0.692 ----- 0.287 -0.747 -0.321 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 39 Average Difference: 0.080 +/- 0.403 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: 1.853 ppm Count: 34 Average Difference: 0.308 +/- 1.855 ppm DATA CS_STAT_INFO CB RMS: 7.032 ppm Count: 29 Average Difference: -3.191 +/- 6.377 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 30 Average Difference: -0.104 +/- 0.472 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.278 -0.933 RESID 3 (C): CA 53.485 53.485 55.030 -1.545 RESID 3 (C): CB 43.302 43.302 30.680 12.622 RESID 3 (C): H 7.453 7.453 7.461 -0.008 RESID 4 (A): HA 4.569 4.569 4.726 -0.157 RESID 4 (A): CA 50.700 50.700 50.694 0.006 RESID 4 (A): CB 23.045 23.045 21.082 1.963 RESID 4 (A): H 8.479 8.479 8.414 0.065 RESID 5 (F): HA 4.579 4.579 4.779 -0.200 RESID 5 (F): CA 55.510 55.510 55.097 0.413 RESID 5 (F): CB 39.865 39.865 40.426 -0.561 RESID 5 (F): H 7.862 7.862 7.548 0.314 RESID 6 (E): HA 3.641 3.641 4.005 -0.364 RESID 6 (E): CA 57.762 57.762 58.006 -0.244 RESID 6 (E): CB 27.895 27.895 29.711 -1.816 RESID 6 (E): H 8.271 8.271 8.597 -0.326 RESID 7 (G): CA 44.931 44.931 44.939 -0.008 RESID 7 (G): H 9.358 9.358 8.501 0.857 RESID 8 (E): HA 4.632 4.632 4.714 -0.082 RESID 8 (E): CA 53.905 53.905 53.706 0.199 RESID 8 (E): CB 33.672 33.672 31.238 2.434 RESID 8 (E): H 7.811 7.811 7.688 0.123 RESID 9 (S): HA 4.969 4.969 5.463 -0.494 RESID 9 (S): CA 59.134 59.134 56.580 2.554 RESID 9 (S): CB 64.097 64.097 64.629 -0.532 RESID 9 (S): H 8.309 8.309 8.355 -0.046 RESID 10 (C): HA 5.387 5.387 4.826 0.561 RESID 10 (C): CA 52.922 52.922 57.276 -4.354 RESID 10 (C): CB 51.011 51.011 30.242 20.769 RESID 10 (C): H 8.540 8.540 8.997 -0.457 RESID 11 (N): HA 5.385 5.385 5.135 0.250 RESID 11 (N): CA 52.927 52.927 52.467 0.460 RESID 11 (N): CB 42.843 42.843 40.074 2.769 RESID 11 (N): H 8.727 8.727 8.519 0.208 RESID 12 (V): HA 3.650 3.650 3.911 -0.261 RESID 12 (V): CA 65.416 65.416 63.629 1.788 RESID 12 (V): CB 31.816 31.816 30.980 0.836 RESID 12 (V): H 8.498 8.498 8.473 0.025 RESID 13 (Q): HA 4.273 4.273 4.223 0.050 RESID 13 (Q): CA 53.999 53.999 57.242 -3.243 RESID 13 (Q): CB 30.235 30.235 29.898 0.337 RESID 13 (Q): H 7.749 7.749 7.652 0.097 RESID 14 (F): HA 4.832 4.832 4.688 0.144 RESID 14 (F): CA 58.196 58.196 57.759 0.437 RESID 14 (F): CB 42.137 42.137 39.981 2.156 RESID 14 (F): H 8.178 8.178 6.839 1.339 RESID 15 (Y): HA 4.821 4.821 5.106 -0.285 RESID 15 (Y): CA 57.446 57.446 55.224 2.222 RESID 15 (Y): CB 39.031 39.031 40.636 -1.605 RESID 15 (Y): H 8.605 8.605 7.535 1.070 RESID 16 (P): HA 4.267 4.267 4.488 -0.221 RESID 16 (P): CA 62.374 62.374 62.115 0.259 RESID 16 (P): CB 31.993 31.993 33.469 -1.476 RESID 17 (C): HA 4.841 4.841 4.680 0.161 RESID 17 (C): CA 55.895 55.895 58.195 -2.300 RESID 17 (C): CB 40.665 40.665 28.347 12.318 RESID 17 (C): H 8.138 8.138 8.279 -0.141 RESID 18 (C): HA 4.516 4.516 4.684 -0.168 RESID 18 (C): CA 53.001 53.001 57.192 -4.191 RESID 18 (C): CB 38.709 38.709 25.600 13.109 RESID 18 (C): H 9.645 9.645 8.689 0.956 RESID 19 (P): HA 4.466 4.466 4.499 -0.033 RESID 19 (P): CA 63.016 63.016 62.926 0.090 RESID 19 (P): CB 32.092 32.092 32.418 -0.326 RESID 20 (G): CA 45.816 45.816 45.181 0.635 RESID 20 (G): H 8.510 8.510 8.703 -0.193 RESID 21 (L): HA 4.604 4.604 4.413 0.191 RESID 21 (L): CA 53.910 53.910 55.106 -1.196 RESID 21 (L): CB 43.924 43.924 43.201 0.723 RESID 21 (L): H 7.616 7.616 8.068 -0.452 RESID 22 (G): CA 46.280 46.280 44.270 2.010 RESID 22 (G): H 8.351 8.351 7.903 0.448 RESID 23 (L): HA 4.927 4.927 5.699 -0.772 RESID 23 (L): CA 50.764 50.764 53.402 -2.638 RESID 23 (L): CB 44.260 44.260 45.459 -1.199 RESID 23 (L): H 7.695 7.695 7.826 -0.131 RESID 24 (T): HA 4.370 4.370 4.609 -0.239 RESID 24 (T): CA 60.616 60.616 60.194 0.423 RESID 24 (T): CB 70.621 70.621 71.920 -1.299 RESID 24 (T): H 9.043 9.043 8.855 0.188 RESID 25 (C): HA 4.697 4.697 5.188 -0.491 RESID 25 (C): CA 54.828 54.828 58.357 -3.529 RESID 25 (C): CB 40.389 40.389 27.472 12.917 RESID 25 (C): H 8.099 8.099 8.785 -0.686 RESID 26 (I): HA 4.628 4.628 4.513 0.115 RESID 26 (I): CA 56.991 56.991 59.216 -2.225 RESID 26 (I): CB 41.001 41.001 40.907 0.094 RESID 26 (I): H 8.555 8.555 8.775 -0.220 RESID 27 (P): HA 4.543 4.543 4.409 0.134 RESID 27 (P): CA 64.330 64.330 63.342 0.988 RESID 27 (P): CB 33.850 33.850 32.432 1.418 RESID 28 (G): CA 47.075 47.075 45.145 1.930 RESID 28 (G): H 7.880 7.880 8.393 -0.513 RESID 29 (N): HA 5.021 5.021 5.015 0.006 RESID 29 (N): CA 50.907 50.907 51.795 -0.888 RESID 29 (N): CB 38.690 38.690 38.651 0.039 RESID 29 (N): H 7.996 7.996 7.765 0.231 RESID 30 (P): HA 4.354 4.354 4.546 -0.192 RESID 30 (P): CA 63.520 63.520 63.603 -0.083 RESID 30 (P): CB 34.734 34.734 32.799 1.935 RESID 31 (D): HA 5.861 5.861 4.880 0.981 RESID 31 (D): CA 52.483 52.483 54.907 -2.424 RESID 31 (D): CB 40.028 40.028 42.600 -2.572 RESID 31 (D): H 8.148 8.148 7.697 0.451 RESID 32 (G): CA 47.046 47.046 44.743 2.303 RESID 32 (G): H 8.459 8.459 8.309 0.150 RESID 33 (T): HA 4.835 4.835 5.099 -0.264 RESID 33 (T): CA 61.752 61.752 60.684 1.068 RESID 33 (T): CB 71.796 71.796 71.519 0.277 RESID 33 (T): H 8.667 8.667 8.210 0.457 RESID 34 (C): HA 5.129 5.129 5.202 -0.073 RESID 34 (C): CA 56.349 56.349 59.233 -2.884 RESID 34 (C): CB 42.033 42.033 25.842 16.191 RESID 34 (C): H 8.253 8.253 8.675 -0.422 RESID 35 (Y): HA 4.856 4.856 4.805 0.051 RESID 35 (Y): CA 56.725 56.725 56.090 0.635 RESID 35 (Y): CB 42.482 42.482 42.789 -0.307 RESID 35 (Y): H 9.299 9.299 9.041 0.258 RESID 36 (Y): HA 4.827 4.827 5.423 -0.596 RESID 36 (Y): CA 58.241 58.241 58.024 0.217 RESID 36 (Y): CB 39.095 39.095 39.788 -0.693 RESID 36 (Y): H 8.548 8.548 8.866 -0.318 N HA C CA CB H RESID 4 (A): ----- -0.157 ----- 0.006 1.963 0.065 RESID 5 (F): ----- -0.200 ----- 0.413 -0.561 0.314 RESID 6 (E): ----- -0.364 ----- -0.244 -1.816 -0.326 RESID 7 (G): ----- ----- ----- -0.008 ----- 0.857 RESID 8 (E): ----- -0.082 ----- 0.199 2.434 0.123 RESID 9 (S): ----- -0.494 ----- 2.554 -0.532 -0.046 RESID 10 (C): ----- 0.561 ----- -4.354 20.769 -0.457 RESID 11 (N): ----- 0.250 ----- 0.460 2.769 0.208 RESID 12 (V): ----- -0.261 ----- 1.788 0.836 0.025 RESID 13 (Q): ----- 0.050 ----- -3.243 0.337 0.097 RESID 14 (F): ----- 0.144 ----- 0.437 2.156 1.339 RESID 15 (Y): ----- -0.285 ----- 2.222 -1.605 1.070 RESID 16 (P): ----- -0.221 ----- 0.259 -1.476 ----- RESID 17 (C): ----- 0.161 ----- -2.300 12.318 -0.141 RESID 18 (C): ----- -0.168 ----- -4.191 13.109 0.956 RESID 19 (P): ----- -0.033 ----- 0.090 -0.326 ----- RESID 20 (G): ----- ----- ----- 0.635 ----- -0.193 RESID 21 (L): ----- 0.191 ----- -1.196 0.723 -0.452 RESID 22 (G): ----- ----- ----- 2.010 ----- 0.448 RESID 23 (L): ----- -0.772 ----- -2.638 -1.199 -0.131 RESID 24 (T): ----- -0.239 ----- 0.423 -1.299 0.188 RESID 25 (C): ----- -0.491 ----- -3.529 12.917 -0.686 RESID 26 (I): ----- 0.115 ----- -2.225 0.094 -0.220 RESID 27 (P): ----- 0.134 ----- 0.988 1.418 ----- RESID 28 (G): ----- ----- ----- 1.930 ----- -0.513 RESID 29 (N): ----- 0.006 ----- -0.888 0.039 0.231 RESID 30 (P): ----- -0.192 ----- -0.083 1.935 ----- RESID 31 (D): ----- 0.981 ----- -2.424 -2.572 0.451 RESID 32 (G): ----- ----- ----- 2.303 ----- 0.150 RESID 33 (T): ----- -0.264 ----- 1.068 0.277 0.457 RESID 34 (C): ----- -0.073 ----- -2.884 16.191 -0.422 RESID 35 (Y): ----- 0.051 ----- 0.635 -0.307 0.258 RESID 36 (Y): ----- -0.596 ----- 0.217 -0.693 -0.318 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 39 Average Difference: 0.094 +/- 0.413 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: 1.934 ppm Count: 34 Average Difference: 0.386 +/- 1.923 ppm DATA CS_STAT_INFO CB RMS: 6.927 ppm Count: 29 Average Difference: -3.121 +/- 6.294 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 30 Average Difference: -0.111 +/- 0.485 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.240 -0.895 RESID 3 (C): CA 53.485 53.485 54.109 -0.624 RESID 3 (C): CB 43.302 43.302 29.723 13.579 RESID 3 (C): H 7.453 7.453 7.496 -0.043 RESID 4 (A): HA 4.569 4.569 4.558 0.011 RESID 4 (A): CA 50.700 50.700 50.695 0.005 RESID 4 (A): CB 23.045 23.045 20.831 2.214 RESID 4 (A): H 8.479 8.479 8.084 0.395 RESID 5 (F): HA 4.579 4.579 4.481 0.098 RESID 5 (F): CA 55.510 55.510 56.764 -1.254 RESID 5 (F): CB 39.865 39.865 40.488 -0.623 RESID 5 (F): H 7.862 7.862 8.488 -0.626 RESID 6 (E): HA 3.641 3.641 4.103 -0.462 RESID 6 (E): CA 57.762 57.762 57.422 0.340 RESID 6 (E): CB 27.895 27.895 29.979 -2.084 RESID 6 (E): H 8.271 8.271 8.464 -0.193 RESID 7 (G): CA 44.931 44.931 44.985 -0.054 RESID 7 (G): H 9.358 9.358 8.531 0.827 RESID 8 (E): HA 4.632 4.632 4.702 -0.070 RESID 8 (E): CA 53.905 53.905 53.953 -0.048 RESID 8 (E): CB 33.672 33.672 31.620 2.052 RESID 8 (E): H 7.811 7.811 7.788 0.023 RESID 9 (S): HA 4.969 4.969 5.436 -0.467 RESID 9 (S): CA 59.134 59.134 57.247 1.887 RESID 9 (S): CB 64.097 64.097 64.537 -0.440 RESID 9 (S): H 8.309 8.309 8.418 -0.109 RESID 10 (C): HA 5.387 5.387 4.923 0.464 RESID 10 (C): CA 52.922 52.922 57.191 -4.269 RESID 10 (C): CB 51.011 51.011 29.652 21.359 RESID 10 (C): H 8.540 8.540 9.010 -0.470 RESID 11 (N): HA 5.385 5.385 5.140 0.245 RESID 11 (N): CA 52.927 52.927 52.579 0.348 RESID 11 (N): CB 42.843 42.843 40.532 2.311 RESID 11 (N): H 8.727 8.727 8.470 0.257 RESID 12 (V): HA 3.650 3.650 3.932 -0.282 RESID 12 (V): CA 65.416 65.416 63.905 1.511 RESID 12 (V): CB 31.816 31.816 31.536 0.280 RESID 12 (V): H 8.498 8.498 8.488 0.011 RESID 13 (Q): HA 4.273 4.273 4.295 -0.022 RESID 13 (Q): CA 53.999 53.999 57.135 -3.136 RESID 13 (Q): CB 30.235 30.235 29.561 0.674 RESID 13 (Q): H 7.749 7.749 7.717 0.032 RESID 14 (F): HA 4.832 4.832 4.730 0.102 RESID 14 (F): CA 58.196 58.196 57.755 0.441 RESID 14 (F): CB 42.137 42.137 40.587 1.550 RESID 14 (F): H 8.178 8.178 6.918 1.260 RESID 15 (Y): HA 4.821 4.821 5.170 -0.349 RESID 15 (Y): CA 57.446 57.446 55.074 2.372 RESID 15 (Y): CB 39.031 39.031 40.721 -1.690 RESID 15 (Y): H 8.605 8.605 7.524 1.081 RESID 16 (P): HA 4.267 4.267 4.443 -0.176 RESID 16 (P): CA 62.374 62.374 62.079 0.295 RESID 16 (P): CB 31.993 31.993 33.455 -1.462 RESID 17 (C): HA 4.841 4.841 4.574 0.267 RESID 17 (C): CA 55.895 55.895 58.084 -2.189 RESID 17 (C): CB 40.665 40.665 28.309 12.356 RESID 17 (C): H 8.138 8.138 8.229 -0.091 RESID 18 (C): HA 4.516 4.516 4.598 -0.082 RESID 18 (C): CA 53.001 53.001 57.129 -4.128 RESID 18 (C): CB 38.709 38.709 25.447 13.262 RESID 18 (C): H 9.645 9.645 8.549 1.096 RESID 19 (P): HA 4.466 4.466 4.487 -0.021 RESID 19 (P): CA 63.016 63.016 62.828 0.188 RESID 19 (P): CB 32.092 32.092 32.428 -0.336 RESID 20 (G): CA 45.816 45.816 45.313 0.503 RESID 20 (G): H 8.510 8.510 8.755 -0.245 RESID 21 (L): HA 4.604 4.604 4.438 0.166 RESID 21 (L): CA 53.910 53.910 55.368 -1.458 RESID 21 (L): CB 43.924 43.924 43.114 0.810 RESID 21 (L): H 7.616 7.616 7.972 -0.356 RESID 22 (G): CA 46.280 46.280 44.380 1.900 RESID 22 (G): H 8.351 8.351 8.014 0.337 RESID 23 (L): HA 4.927 4.927 5.666 -0.739 RESID 23 (L): CA 50.764 50.764 53.312 -2.547 RESID 23 (L): CB 44.260 44.260 45.405 -1.145 RESID 23 (L): H 7.695 7.695 7.867 -0.172 RESID 24 (T): HA 4.370 4.370 4.662 -0.292 RESID 24 (T): CA 60.616 60.616 59.915 0.701 RESID 24 (T): CB 70.621 70.621 71.804 -1.183 RESID 24 (T): H 9.043 9.043 8.734 0.309 RESID 25 (C): HA 4.697 4.697 5.233 -0.536 RESID 25 (C): CA 54.828 54.828 58.131 -3.303 RESID 25 (C): CB 40.389 40.389 27.287 13.102 RESID 25 (C): H 8.099 8.099 8.839 -0.740 RESID 26 (I): HA 4.628 4.628 4.522 0.106 RESID 26 (I): CA 56.991 56.991 59.220 -2.229 RESID 26 (I): CB 41.001 41.001 40.916 0.085 RESID 26 (I): H 8.555 8.555 8.828 -0.273 RESID 27 (P): HA 4.543 4.543 4.413 0.130 RESID 27 (P): CA 64.330 64.330 63.363 0.967 RESID 27 (P): CB 33.850 33.850 32.431 1.419 RESID 28 (G): CA 47.075 47.075 45.141 1.934 RESID 28 (G): H 7.880 7.880 8.375 -0.495 RESID 29 (N): HA 5.021 5.021 5.028 -0.007 RESID 29 (N): CA 50.907 50.907 51.693 -0.785 RESID 29 (N): CB 38.690 38.690 38.681 0.009 RESID 29 (N): H 7.996 7.996 7.752 0.244 RESID 30 (P): HA 4.354 4.354 4.572 -0.218 RESID 30 (P): CA 63.520 63.520 63.633 -0.113 RESID 30 (P): CB 34.734 34.734 32.929 1.805 RESID 31 (D): HA 5.861 5.861 4.922 0.939 RESID 31 (D): CA 52.483 52.483 52.652 -0.169 RESID 31 (D): CB 40.028 40.028 42.847 -2.819 RESID 31 (D): H 8.148 8.148 7.585 0.563 RESID 32 (G): CA 47.046 47.046 44.957 2.089 RESID 32 (G): H 8.459 8.459 8.300 0.159 RESID 33 (T): HA 4.835 4.835 5.190 -0.355 RESID 33 (T): CA 61.752 61.752 60.725 1.027 RESID 33 (T): CB 71.796 71.796 71.466 0.330 RESID 33 (T): H 8.667 8.667 8.240 0.427 RESID 34 (C): HA 5.129 5.129 5.211 -0.082 RESID 34 (C): CA 56.349 56.349 59.072 -2.724 RESID 34 (C): CB 42.033 42.033 26.023 16.010 RESID 34 (C): H 8.253 8.253 8.689 -0.436 RESID 35 (Y): HA 4.856 4.856 4.802 0.054 RESID 35 (Y): CA 56.725 56.725 56.102 0.623 RESID 35 (Y): CB 42.482 42.482 42.771 -0.289 RESID 35 (Y): H 9.299 9.299 9.034 0.265 RESID 36 (Y): HA 4.827 4.827 5.479 -0.652 RESID 36 (Y): CA 58.241 58.241 57.963 0.278 RESID 36 (Y): CB 39.095 39.095 39.682 -0.587 RESID 36 (Y): H 8.548 8.548 8.868 -0.320 N HA C CA CB H RESID 4 (A): ----- 0.011 ----- 0.005 2.214 0.395 RESID 5 (F): ----- 0.098 ----- -1.254 -0.623 -0.626 RESID 6 (E): ----- -0.462 ----- 0.340 -2.084 -0.193 RESID 7 (G): ----- ----- ----- -0.054 ----- 0.827 RESID 8 (E): ----- -0.070 ----- -0.048 2.052 0.023 RESID 9 (S): ----- -0.467 ----- 1.887 -0.440 -0.109 RESID 10 (C): ----- 0.464 ----- -4.269 21.359 -0.470 RESID 11 (N): ----- 0.245 ----- 0.348 2.311 0.257 RESID 12 (V): ----- -0.282 ----- 1.511 0.280 0.011 RESID 13 (Q): ----- -0.022 ----- -3.136 0.674 0.032 RESID 14 (F): ----- 0.102 ----- 0.441 1.550 1.260 RESID 15 (Y): ----- -0.349 ----- 2.372 -1.690 1.081 RESID 16 (P): ----- -0.176 ----- 0.295 -1.462 ----- RESID 17 (C): ----- 0.267 ----- -2.189 12.356 -0.091 RESID 18 (C): ----- -0.082 ----- -4.128 13.262 1.096 RESID 19 (P): ----- -0.021 ----- 0.188 -0.336 ----- RESID 20 (G): ----- ----- ----- 0.503 ----- -0.245 RESID 21 (L): ----- 0.166 ----- -1.458 0.810 -0.356 RESID 22 (G): ----- ----- ----- 1.900 ----- 0.337 RESID 23 (L): ----- -0.739 ----- -2.547 -1.145 -0.172 RESID 24 (T): ----- -0.292 ----- 0.701 -1.183 0.309 RESID 25 (C): ----- -0.536 ----- -3.303 13.102 -0.740 RESID 26 (I): ----- 0.106 ----- -2.229 0.085 -0.273 RESID 27 (P): ----- 0.130 ----- 0.967 1.419 ----- RESID 28 (G): ----- ----- ----- 1.934 ----- -0.495 RESID 29 (N): ----- -0.007 ----- -0.785 0.009 0.244 RESID 30 (P): ----- -0.218 ----- -0.113 1.805 ----- RESID 31 (D): ----- 0.939 ----- -0.169 -2.819 0.563 RESID 32 (G): ----- ----- ----- 2.089 ----- 0.159 RESID 33 (T): ----- -0.355 ----- 1.027 0.330 0.427 RESID 34 (C): ----- -0.082 ----- -2.724 16.010 -0.436 RESID 35 (Y): ----- 0.054 ----- 0.623 -0.289 0.265 RESID 36 (Y): ----- -0.652 ----- 0.278 -0.587 -0.320 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 39 Average Difference: 0.081 +/- 0.405 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: 1.810 ppm Count: 34 Average Difference: 0.342 +/- 1.804 ppm DATA CS_STAT_INFO CB RMS: 7.051 ppm Count: 29 Average Difference: -3.122 +/- 6.434 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 30 Average Difference: -0.091 +/- 0.510 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.240 -0.895 RESID 3 (C): CA 53.485 53.485 54.118 -0.633 RESID 3 (C): CB 43.302 43.302 29.730 13.572 RESID 3 (C): H 7.453 7.453 7.515 -0.062 RESID 4 (A): HA 4.569 4.569 4.559 0.010 RESID 4 (A): CA 50.700 50.700 50.696 0.004 RESID 4 (A): CB 23.045 23.045 20.826 2.219 RESID 4 (A): H 8.479 8.479 8.073 0.406 RESID 5 (F): HA 4.579 4.579 4.480 0.099 RESID 5 (F): CA 55.510 55.510 56.776 -1.266 RESID 5 (F): CB 39.865 39.865 40.486 -0.620 RESID 5 (F): H 7.862 7.862 8.490 -0.628 RESID 6 (E): HA 3.641 3.641 4.105 -0.464 RESID 6 (E): CA 57.762 57.762 57.413 0.349 RESID 6 (E): CB 27.895 27.895 29.981 -2.086 RESID 6 (E): H 8.271 8.271 8.464 -0.193 RESID 7 (G): CA 44.931 44.931 44.989 -0.058 RESID 7 (G): H 9.358 9.358 8.533 0.825 RESID 8 (E): HA 4.632 4.632 4.691 -0.059 RESID 8 (E): CA 53.905 53.905 53.920 -0.015 RESID 8 (E): CB 33.672 33.672 31.781 1.891 RESID 8 (E): H 7.811 7.811 7.748 0.063 RESID 9 (S): HA 4.969 4.969 5.360 -0.391 RESID 9 (S): CA 59.134 59.134 58.259 0.875 RESID 9 (S): CB 64.097 64.097 64.231 -0.134 RESID 9 (S): H 8.309 8.309 8.424 -0.115 RESID 10 (C): HA 5.387 5.387 4.881 0.506 RESID 10 (C): CA 52.922 52.922 57.013 -4.091 RESID 10 (C): CB 51.011 51.011 29.559 21.452 RESID 10 (C): H 8.540 8.540 9.093 -0.553 RESID 11 (N): HA 5.385 5.385 5.141 0.244 RESID 11 (N): CA 52.927 52.927 52.569 0.358 RESID 11 (N): CB 42.843 42.843 40.558 2.285 RESID 11 (N): H 8.727 8.727 8.467 0.260 RESID 12 (V): HA 3.650 3.650 3.933 -0.283 RESID 12 (V): CA 65.416 65.416 63.910 1.506 RESID 12 (V): CB 31.816 31.816 31.537 0.279 RESID 12 (V): H 8.498 8.498 8.476 0.022 RESID 13 (Q): HA 4.273 4.273 4.294 -0.021 RESID 13 (Q): CA 53.999 53.999 57.134 -3.135 RESID 13 (Q): CB 30.235 30.235 29.559 0.676 RESID 13 (Q): H 7.749 7.749 7.716 0.033 RESID 14 (F): HA 4.832 4.832 4.732 0.100 RESID 14 (F): CA 58.196 58.196 57.754 0.442 RESID 14 (F): CB 42.137 42.137 40.587 1.550 RESID 14 (F): H 8.178 8.178 6.913 1.265 RESID 15 (Y): HA 4.821 4.821 5.166 -0.345 RESID 15 (Y): CA 57.446 57.446 55.075 2.371 RESID 15 (Y): CB 39.031 39.031 40.720 -1.689 RESID 15 (Y): H 8.605 8.605 7.524 1.081 RESID 16 (P): HA 4.267 4.267 4.444 -0.177 RESID 16 (P): CA 62.374 62.374 62.077 0.297 RESID 16 (P): CB 31.993 31.993 33.451 -1.458 RESID 17 (C): HA 4.841 4.841 4.571 0.270 RESID 17 (C): CA 55.895 55.895 58.102 -2.207 RESID 17 (C): CB 40.665 40.665 28.305 12.360 RESID 17 (C): H 8.138 8.138 8.229 -0.091 RESID 18 (C): HA 4.516 4.516 4.599 -0.083 RESID 18 (C): CA 53.001 53.001 57.132 -4.131 RESID 18 (C): CB 38.709 38.709 25.455 13.254 RESID 18 (C): H 9.645 9.645 8.549 1.096 RESID 19 (P): HA 4.466 4.466 4.486 -0.020 RESID 19 (P): CA 63.016 63.016 62.845 0.171 RESID 19 (P): CB 32.092 32.092 32.413 -0.321 RESID 20 (G): CA 45.816 45.816 45.205 0.611 RESID 20 (G): H 8.510 8.510 8.705 -0.195 RESID 21 (L): HA 4.604 4.604 4.425 0.179 RESID 21 (L): CA 53.910 53.910 55.122 -1.212 RESID 21 (L): CB 43.924 43.924 43.127 0.797 RESID 21 (L): H 7.616 7.616 8.019 -0.403 RESID 22 (G): CA 46.280 46.280 44.335 1.945 RESID 22 (G): H 8.351 8.351 7.975 0.376 RESID 23 (L): HA 4.927 4.927 5.673 -0.746 RESID 23 (L): CA 50.764 50.764 53.297 -2.533 RESID 23 (L): CB 44.260 44.260 45.448 -1.188 RESID 23 (L): H 7.695 7.695 7.825 -0.130 RESID 24 (T): HA 4.370 4.370 4.617 -0.247 RESID 24 (T): CA 60.616 60.616 60.450 0.166 RESID 24 (T): CB 70.621 70.621 71.973 -1.352 RESID 24 (T): H 9.043 9.043 8.741 0.302 RESID 25 (C): HA 4.697 4.697 5.289 -0.592 RESID 25 (C): CA 54.828 54.828 58.260 -3.432 RESID 25 (C): CB 40.389 40.389 27.458 12.931 RESID 25 (C): H 8.099 8.099 8.766 -0.667 RESID 26 (I): HA 4.628 4.628 4.537 0.091 RESID 26 (I): CA 56.991 56.991 59.197 -2.205 RESID 26 (I): CB 41.001 41.001 41.068 -0.067 RESID 26 (I): H 8.555 8.555 8.867 -0.312 RESID 27 (P): HA 4.543 4.543 4.411 0.132 RESID 27 (P): CA 64.330 64.330 63.482 0.848 RESID 27 (P): CB 33.850 33.850 32.420 1.430 RESID 28 (G): CA 47.075 47.075 45.091 1.984 RESID 28 (G): H 7.880 7.880 8.325 -0.445 RESID 29 (N): HA 5.021 5.021 4.976 0.045 RESID 29 (N): CA 50.907 50.907 51.720 -0.813 RESID 29 (N): CB 38.690 38.690 38.800 -0.110 RESID 29 (N): H 7.996 7.996 7.832 0.164 RESID 30 (P): HA 4.354 4.354 4.666 -0.312 RESID 30 (P): CA 63.520 63.520 63.648 -0.128 RESID 30 (P): CB 34.734 34.734 32.489 2.245 RESID 31 (D): HA 5.861 5.861 4.928 0.933 RESID 31 (D): CA 52.483 52.483 52.800 -0.317 RESID 31 (D): CB 40.028 40.028 42.267 -2.239 RESID 31 (D): H 8.148 8.148 7.974 0.174 RESID 32 (G): CA 47.046 47.046 44.834 2.212 RESID 32 (G): H 8.459 8.459 8.322 0.137 RESID 33 (T): HA 4.835 4.835 5.139 -0.304 RESID 33 (T): CA 61.752 61.752 60.639 1.113 RESID 33 (T): CB 71.796 71.796 71.719 0.077 RESID 33 (T): H 8.667 8.667 8.252 0.415 RESID 34 (C): HA 5.129 5.129 5.289 -0.160 RESID 34 (C): CA 56.349 56.349 59.041 -2.692 RESID 34 (C): CB 42.033 42.033 26.018 16.015 RESID 34 (C): H 8.253 8.253 8.702 -0.449 RESID 35 (Y): HA 4.856 4.856 4.801 0.055 RESID 35 (Y): CA 56.725 56.725 56.099 0.626 RESID 35 (Y): CB 42.482 42.482 42.761 -0.279 RESID 35 (Y): H 9.299 9.299 9.036 0.263 RESID 36 (Y): HA 4.827 4.827 5.493 -0.666 RESID 36 (Y): CA 58.241 58.241 57.958 0.283 RESID 36 (Y): CB 39.095 39.095 39.679 -0.584 RESID 36 (Y): H 8.548 8.548 8.869 -0.321 N HA C CA CB H RESID 4 (A): ----- 0.010 ----- 0.004 2.219 0.406 RESID 5 (F): ----- 0.099 ----- -1.266 -0.620 -0.628 RESID 6 (E): ----- -0.464 ----- 0.349 -2.086 -0.193 RESID 7 (G): ----- ----- ----- -0.058 ----- 0.825 RESID 8 (E): ----- -0.059 ----- -0.015 1.891 0.063 RESID 9 (S): ----- -0.391 ----- 0.875 -0.134 -0.115 RESID 10 (C): ----- 0.506 ----- -4.091 21.452 -0.553 RESID 11 (N): ----- 0.244 ----- 0.358 2.285 0.260 RESID 12 (V): ----- -0.283 ----- 1.506 0.279 0.022 RESID 13 (Q): ----- -0.021 ----- -3.135 0.676 0.033 RESID 14 (F): ----- 0.100 ----- 0.442 1.550 1.265 RESID 15 (Y): ----- -0.345 ----- 2.371 -1.689 1.081 RESID 16 (P): ----- -0.177 ----- 0.297 -1.458 ----- RESID 17 (C): ----- 0.270 ----- -2.207 12.360 -0.091 RESID 18 (C): ----- -0.083 ----- -4.131 13.254 1.096 RESID 19 (P): ----- -0.020 ----- 0.171 -0.321 ----- RESID 20 (G): ----- ----- ----- 0.611 ----- -0.195 RESID 21 (L): ----- 0.179 ----- -1.212 0.797 -0.403 RESID 22 (G): ----- ----- ----- 1.945 ----- 0.376 RESID 23 (L): ----- -0.746 ----- -2.533 -1.188 -0.130 RESID 24 (T): ----- -0.247 ----- 0.166 -1.352 0.302 RESID 25 (C): ----- -0.592 ----- -3.432 12.931 -0.667 RESID 26 (I): ----- 0.091 ----- -2.205 -0.067 -0.312 RESID 27 (P): ----- 0.132 ----- 0.848 1.430 ----- RESID 28 (G): ----- ----- ----- 1.984 ----- -0.445 RESID 29 (N): ----- 0.045 ----- -0.813 -0.110 0.164 RESID 30 (P): ----- -0.312 ----- -0.128 2.245 ----- RESID 31 (D): ----- 0.933 ----- -0.317 -2.239 0.174 RESID 32 (G): ----- ----- ----- 2.212 ----- 0.137 RESID 33 (T): ----- -0.304 ----- 1.113 0.077 0.415 RESID 34 (C): ----- -0.160 ----- -2.692 16.015 -0.449 RESID 35 (Y): ----- 0.055 ----- 0.626 -0.279 0.263 RESID 36 (Y): ----- -0.666 ----- 0.283 -0.584 -0.321 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 39 Average Difference: 0.085 +/- 0.415 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: 1.780 ppm Count: 34 Average Difference: 0.374 +/- 1.766 ppm DATA CS_STAT_INFO CB RMS: 7.045 ppm Count: 29 Average Difference: -3.135 +/- 6.421 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 30 Average Difference: -0.077 +/- 0.501 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.350 -1.005 RESID 3 (C): CA 53.485 53.485 54.483 -0.997 RESID 3 (C): CB 43.302 43.302 29.598 13.704 RESID 3 (C): H 7.453 7.453 7.843 -0.390 RESID 4 (A): HA 4.569 4.569 4.702 -0.133 RESID 4 (A): CA 50.700 50.700 50.664 0.036 RESID 4 (A): CB 23.045 23.045 21.161 1.884 RESID 4 (A): H 8.479 8.479 8.280 0.199 RESID 5 (F): HA 4.579 4.579 4.809 -0.230 RESID 5 (F): CA 55.510 55.510 55.011 0.499 RESID 5 (F): CB 39.865 39.865 40.393 -0.528 RESID 5 (F): H 7.862 7.862 7.560 0.302 RESID 6 (E): HA 3.641 3.641 3.972 -0.331 RESID 6 (E): CA 57.762 57.762 58.263 -0.501 RESID 6 (E): CB 27.895 27.895 29.657 -1.762 RESID 6 (E): H 8.271 8.271 8.642 -0.371 RESID 7 (G): CA 44.931 44.931 44.854 0.077 RESID 7 (G): H 9.358 9.358 8.557 0.801 RESID 8 (E): HA 4.632 4.632 4.597 0.035 RESID 8 (E): CA 53.905 53.905 54.118 -0.213 RESID 8 (E): CB 33.672 33.672 31.579 2.093 RESID 8 (E): H 7.811 7.811 7.629 0.182 RESID 9 (S): HA 4.969 4.969 5.163 -0.194 RESID 9 (S): CA 59.134 59.134 57.196 1.938 RESID 9 (S): CB 64.097 64.097 64.030 0.067 RESID 9 (S): H 8.309 8.309 8.337 -0.028 RESID 10 (C): HA 5.387 5.387 4.864 0.523 RESID 10 (C): CA 52.922 52.922 56.451 -3.529 RESID 10 (C): CB 51.011 51.011 29.650 21.361 RESID 10 (C): H 8.540 8.540 8.964 -0.424 RESID 11 (N): HA 5.385 5.385 5.104 0.281 RESID 11 (N): CA 52.927 52.927 52.479 0.448 RESID 11 (N): CB 42.843 42.843 40.047 2.796 RESID 11 (N): H 8.727 8.727 8.488 0.239 RESID 12 (V): HA 3.650 3.650 3.910 -0.261 RESID 12 (V): CA 65.416 65.416 63.475 1.941 RESID 12 (V): CB 31.816 31.816 30.982 0.834 RESID 12 (V): H 8.498 8.498 8.481 0.017 RESID 13 (Q): HA 4.273 4.273 4.225 0.048 RESID 13 (Q): CA 53.999 53.999 57.108 -3.109 RESID 13 (Q): CB 30.235 30.235 29.883 0.352 RESID 13 (Q): H 7.749 7.749 7.685 0.064 RESID 14 (F): HA 4.832 4.832 4.688 0.144 RESID 14 (F): CA 58.196 58.196 57.683 0.513 RESID 14 (F): CB 42.137 42.137 40.243 1.894 RESID 14 (F): H 8.178 8.178 6.969 1.209 RESID 15 (Y): HA 4.821 4.821 5.149 -0.328 RESID 15 (Y): CA 57.446 57.446 55.236 2.210 RESID 15 (Y): CB 39.031 39.031 40.754 -1.723 RESID 15 (Y): H 8.605 8.605 7.516 1.089 RESID 16 (P): HA 4.267 4.267 4.490 -0.223 RESID 16 (P): CA 62.374 62.374 62.163 0.211 RESID 16 (P): CB 31.993 31.993 33.437 -1.444 RESID 17 (C): HA 4.841 4.841 4.659 0.182 RESID 17 (C): CA 55.895 55.895 58.299 -2.404 RESID 17 (C): CB 40.665 40.665 28.284 12.381 RESID 17 (C): H 8.138 8.138 8.314 -0.176 RESID 18 (C): HA 4.516 4.516 4.684 -0.169 RESID 18 (C): CA 53.001 53.001 57.228 -4.227 RESID 18 (C): CB 38.709 38.709 25.601 13.108 RESID 18 (C): H 9.645 9.645 8.680 0.965 RESID 19 (P): HA 4.466 4.466 4.499 -0.033 RESID 19 (P): CA 63.016 63.016 62.919 0.097 RESID 19 (P): CB 32.092 32.092 32.433 -0.341 RESID 20 (G): CA 45.816 45.816 45.306 0.510 RESID 20 (G): H 8.510 8.510 8.750 -0.240 RESID 21 (L): HA 4.604 4.604 4.429 0.175 RESID 21 (L): CA 53.910 53.910 55.389 -1.479 RESID 21 (L): CB 43.924 43.924 43.166 0.758 RESID 21 (L): H 7.616 7.616 7.966 -0.350 RESID 22 (G): CA 46.280 46.280 44.360 1.920 RESID 22 (G): H 8.351 8.351 7.998 0.353 RESID 23 (L): HA 4.927 4.927 5.729 -0.802 RESID 23 (L): CA 50.764 50.764 53.370 -2.606 RESID 23 (L): CB 44.260 44.260 45.819 -1.560 RESID 23 (L): H 7.695 7.695 7.830 -0.135 RESID 24 (T): HA 4.370 4.370 4.609 -0.239 RESID 24 (T): CA 60.616 60.616 60.642 -0.026 RESID 24 (T): CB 70.621 70.621 71.732 -1.111 RESID 24 (T): H 9.043 9.043 8.844 0.199 RESID 25 (C): HA 4.697 4.697 5.249 -0.552 RESID 25 (C): CA 54.828 54.828 58.167 -3.339 RESID 25 (C): CB 40.389 40.389 27.325 13.065 RESID 25 (C): H 8.099 8.099 8.796 -0.697 RESID 26 (I): HA 4.628 4.628 4.590 0.038 RESID 26 (I): CA 56.991 56.991 58.910 -1.919 RESID 26 (I): CB 41.001 41.001 41.076 -0.075 RESID 26 (I): H 8.555 8.555 8.903 -0.348 RESID 27 (P): HA 4.543 4.543 4.369 0.174 RESID 27 (P): CA 64.330 64.330 63.767 0.563 RESID 27 (P): CB 33.850 33.850 32.425 1.425 RESID 28 (G): CA 47.075 47.075 45.209 1.866 RESID 28 (G): H 7.880 7.880 8.308 -0.428 RESID 29 (N): HA 5.021 5.021 4.945 0.076 RESID 29 (N): CA 50.907 50.907 51.813 -0.906 RESID 29 (N): CB 38.690 38.690 38.801 -0.111 RESID 29 (N): H 7.996 7.996 7.860 0.136 RESID 30 (P): HA 4.354 4.354 4.607 -0.253 RESID 30 (P): CA 63.520 63.520 63.741 -0.221 RESID 30 (P): CB 34.734 34.734 32.411 2.323 RESID 31 (D): HA 5.861 5.861 4.696 1.165 RESID 31 (D): CA 52.483 52.483 53.264 -0.781 RESID 31 (D): CB 40.028 40.028 42.414 -2.386 RESID 31 (D): H 8.148 8.148 8.007 0.141 RESID 32 (G): CA 47.046 47.046 44.822 2.224 RESID 32 (G): H 8.459 8.459 8.339 0.120 RESID 33 (T): HA 4.835 4.835 5.014 -0.179 RESID 33 (T): CA 61.752 61.752 61.200 0.551 RESID 33 (T): CB 71.796 71.796 71.566 0.230 RESID 33 (T): H 8.667 8.667 8.155 0.512 RESID 34 (C): HA 5.129 5.129 5.254 -0.125 RESID 34 (C): CA 56.349 56.349 59.341 -2.992 RESID 34 (C): CB 42.033 42.033 25.930 16.103 RESID 34 (C): H 8.253 8.253 8.614 -0.361 RESID 35 (Y): HA 4.856 4.856 4.809 0.047 RESID 35 (Y): CA 56.725 56.725 56.039 0.686 RESID 35 (Y): CB 42.482 42.482 42.703 -0.221 RESID 35 (Y): H 9.299 9.299 9.048 0.251 RESID 36 (Y): HA 4.827 4.827 5.530 -0.703 RESID 36 (Y): CA 58.241 58.241 57.907 0.334 RESID 36 (Y): CB 39.095 39.095 39.830 -0.735 RESID 36 (Y): H 8.548 8.548 8.860 -0.312 N HA C CA CB H RESID 4 (A): ----- -0.133 ----- 0.036 1.884 0.199 RESID 5 (F): ----- -0.230 ----- 0.499 -0.528 0.302 RESID 6 (E): ----- -0.331 ----- -0.501 -1.762 -0.371 RESID 7 (G): ----- ----- ----- 0.077 ----- 0.801 RESID 8 (E): ----- 0.035 ----- -0.213 2.093 0.182 RESID 9 (S): ----- -0.194 ----- 1.938 0.067 -0.028 RESID 10 (C): ----- 0.523 ----- -3.529 21.361 -0.424 RESID 11 (N): ----- 0.281 ----- 0.448 2.796 0.239 RESID 12 (V): ----- -0.261 ----- 1.941 0.834 0.017 RESID 13 (Q): ----- 0.048 ----- -3.109 0.352 0.064 RESID 14 (F): ----- 0.144 ----- 0.513 1.894 1.209 RESID 15 (Y): ----- -0.328 ----- 2.210 -1.723 1.089 RESID 16 (P): ----- -0.223 ----- 0.211 -1.444 ----- RESID 17 (C): ----- 0.182 ----- -2.404 12.381 -0.176 RESID 18 (C): ----- -0.169 ----- -4.227 13.108 0.965 RESID 19 (P): ----- -0.033 ----- 0.097 -0.341 ----- RESID 20 (G): ----- ----- ----- 0.510 ----- -0.240 RESID 21 (L): ----- 0.175 ----- -1.479 0.758 -0.350 RESID 22 (G): ----- ----- ----- 1.920 ----- 0.353 RESID 23 (L): ----- -0.802 ----- -2.606 -1.560 -0.135 RESID 24 (T): ----- -0.239 ----- -0.026 -1.111 0.199 RESID 25 (C): ----- -0.552 ----- -3.339 13.065 -0.697 RESID 26 (I): ----- 0.038 ----- -1.919 -0.075 -0.348 RESID 27 (P): ----- 0.174 ----- 0.563 1.425 ----- RESID 28 (G): ----- ----- ----- 1.866 ----- -0.428 RESID 29 (N): ----- 0.076 ----- -0.906 -0.111 0.136 RESID 30 (P): ----- -0.253 ----- -0.221 2.323 ----- RESID 31 (D): ----- 1.165 ----- -0.781 -2.386 0.141 RESID 32 (G): ----- ----- ----- 2.224 ----- 0.120 RESID 33 (T): ----- -0.179 ----- 0.551 0.230 0.512 RESID 34 (C): ----- -0.125 ----- -2.992 16.103 -0.361 RESID 35 (Y): ----- 0.047 ----- 0.686 -0.221 0.251 RESID 36 (Y): ----- -0.703 ----- 0.334 -0.735 -0.312 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 39 Average Difference: 0.077 +/- 0.424 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: 1.783 ppm Count: 34 Average Difference: 0.371 +/- 1.770 ppm DATA CS_STAT_INFO CB RMS: 7.061 ppm Count: 29 Average Difference: -3.186 +/- 6.413 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 30 Average Difference: -0.084 +/- 0.473 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.149 -0.804 RESID 3 (C): CA 53.485 53.485 54.319 -0.834 RESID 3 (C): CB 43.302 43.302 29.334 13.968 RESID 3 (C): H 7.453 7.453 7.420 0.033 RESID 4 (A): HA 4.569 4.569 4.547 0.022 RESID 4 (A): CA 50.700 50.700 50.745 -0.044 RESID 4 (A): CB 23.045 23.045 20.762 2.283 RESID 4 (A): H 8.479 8.479 8.095 0.384 RESID 5 (F): HA 4.579 4.579 4.480 0.099 RESID 5 (F): CA 55.510 55.510 56.780 -1.270 RESID 5 (F): CB 39.865 39.865 40.496 -0.631 RESID 5 (F): H 7.862 7.862 8.486 -0.624 RESID 6 (E): HA 3.641 3.641 4.105 -0.464 RESID 6 (E): CA 57.762 57.762 57.407 0.355 RESID 6 (E): CB 27.895 27.895 29.982 -2.087 RESID 6 (E): H 8.271 8.271 8.467 -0.196 RESID 7 (G): CA 44.931 44.931 44.994 -0.063 RESID 7 (G): H 9.358 9.358 8.541 0.817 RESID 8 (E): HA 4.632 4.632 4.718 -0.086 RESID 8 (E): CA 53.905 53.905 53.877 0.028 RESID 8 (E): CB 33.672 33.672 31.537 2.135 RESID 8 (E): H 7.811 7.811 7.798 0.013 RESID 9 (S): HA 4.969 4.969 5.433 -0.464 RESID 9 (S): CA 59.134 59.134 57.588 1.546 RESID 9 (S): CB 64.097 64.097 64.605 -0.508 RESID 9 (S): H 8.309 8.309 8.464 -0.155 RESID 10 (C): HA 5.387 5.387 4.929 0.458 RESID 10 (C): CA 52.922 52.922 57.238 -4.316 RESID 10 (C): CB 51.011 51.011 30.080 20.931 RESID 10 (C): H 8.540 8.540 9.023 -0.483 RESID 11 (N): HA 5.385 5.385 5.124 0.261 RESID 11 (N): CA 52.927 52.927 52.394 0.533 RESID 11 (N): CB 42.843 42.843 40.187 2.656 RESID 11 (N): H 8.727 8.727 8.520 0.207 RESID 12 (V): HA 3.650 3.650 3.897 -0.247 RESID 12 (V): CA 65.416 65.416 64.145 1.271 RESID 12 (V): CB 31.816 31.816 31.526 0.290 RESID 12 (V): H 8.498 8.498 8.430 0.068 RESID 13 (Q): HA 4.273 4.273 4.269 0.004 RESID 13 (Q): CA 53.999 53.999 57.273 -3.274 RESID 13 (Q): CB 30.235 30.235 29.600 0.635 RESID 13 (Q): H 7.749 7.749 7.694 0.055 RESID 14 (F): HA 4.832 4.832 4.731 0.101 RESID 14 (F): CA 58.196 58.196 57.801 0.395 RESID 14 (F): CB 42.137 42.137 40.559 1.579 RESID 14 (F): H 8.178 8.178 6.913 1.265 RESID 15 (Y): HA 4.821 4.821 5.139 -0.319 RESID 15 (Y): CA 57.446 57.446 55.101 2.345 RESID 15 (Y): CB 39.031 39.031 40.729 -1.698 RESID 15 (Y): H 8.605 8.605 7.527 1.078 RESID 16 (P): HA 4.267 4.267 4.450 -0.183 RESID 16 (P): CA 62.374 62.374 62.090 0.284 RESID 16 (P): CB 31.993 31.993 33.455 -1.462 RESID 17 (C): HA 4.841 4.841 4.572 0.269 RESID 17 (C): CA 55.895 55.895 58.147 -2.252 RESID 17 (C): CB 40.665 40.665 28.289 12.376 RESID 17 (C): H 8.138 8.138 8.251 -0.113 RESID 18 (C): HA 4.516 4.516 4.599 -0.083 RESID 18 (C): CA 53.001 53.001 57.142 -4.141 RESID 18 (C): CB 38.709 38.709 25.438 13.271 RESID 18 (C): H 9.645 9.645 8.546 1.099 RESID 19 (P): HA 4.466 4.466 4.487 -0.021 RESID 19 (P): CA 63.016 63.016 62.810 0.206 RESID 19 (P): CB 32.092 32.092 32.438 -0.346 RESID 20 (G): CA 45.816 45.816 45.328 0.488 RESID 20 (G): H 8.510 8.510 8.762 -0.252 RESID 21 (L): HA 4.604 4.604 4.420 0.184 RESID 21 (L): CA 53.910 53.910 55.379 -1.469 RESID 21 (L): CB 43.924 43.924 43.207 0.717 RESID 21 (L): H 7.616 7.616 8.011 -0.395 RESID 22 (G): CA 46.280 46.280 44.288 1.992 RESID 22 (G): H 8.351 8.351 7.956 0.395 RESID 23 (L): HA 4.927 4.927 5.680 -0.753 RESID 23 (L): CA 50.764 50.764 53.277 -2.513 RESID 23 (L): CB 44.260 44.260 45.539 -1.279 RESID 23 (L): H 7.695 7.695 7.815 -0.120 RESID 24 (T): HA 4.370 4.370 4.620 -0.250 RESID 24 (T): CA 60.616 60.616 60.452 0.164 RESID 24 (T): CB 70.621 70.621 71.965 -1.344 RESID 24 (T): H 9.043 9.043 8.740 0.303 RESID 25 (C): HA 4.697 4.697 5.294 -0.597 RESID 25 (C): CA 54.828 54.828 58.259 -3.431 RESID 25 (C): CB 40.389 40.389 27.455 12.934 RESID 25 (C): H 8.099 8.099 8.769 -0.670 RESID 26 (I): HA 4.628 4.628 4.524 0.104 RESID 26 (I): CA 56.991 56.991 59.221 -2.230 RESID 26 (I): CB 41.001 41.001 40.936 0.065 RESID 26 (I): H 8.555 8.555 8.833 -0.278 RESID 27 (P): HA 4.543 4.543 4.416 0.127 RESID 27 (P): CA 64.330 64.330 63.348 0.982 RESID 27 (P): CB 33.850 33.850 32.435 1.415 RESID 28 (G): CA 47.075 47.075 45.096 1.980 RESID 28 (G): H 7.880 7.880 8.326 -0.446 RESID 29 (N): HA 5.021 5.021 4.977 0.044 RESID 29 (N): CA 50.907 50.907 51.709 -0.802 RESID 29 (N): CB 38.690 38.690 38.799 -0.109 RESID 29 (N): H 7.996 7.996 7.831 0.165 RESID 30 (P): HA 4.354 4.354 4.668 -0.314 RESID 30 (P): CA 63.520 63.520 63.642 -0.122 RESID 30 (P): CB 34.734 34.734 32.492 2.242 RESID 31 (D): HA 5.861 5.861 4.913 0.948 RESID 31 (D): CA 52.483 52.483 52.815 -0.332 RESID 31 (D): CB 40.028 40.028 42.254 -2.226 RESID 31 (D): H 8.148 8.148 7.975 0.173 RESID 32 (G): CA 47.046 47.046 44.829 2.217 RESID 32 (G): H 8.459 8.459 8.314 0.145 RESID 33 (T): HA 4.835 4.835 5.143 -0.308 RESID 33 (T): CA 61.752 61.752 60.645 1.107 RESID 33 (T): CB 71.796 71.796 71.747 0.049 RESID 33 (T): H 8.667 8.667 8.258 0.409 RESID 34 (C): HA 5.129 5.129 5.290 -0.161 RESID 34 (C): CA 56.349 56.349 59.042 -2.693 RESID 34 (C): CB 42.033 42.033 25.995 16.038 RESID 34 (C): H 8.253 8.253 8.709 -0.456 RESID 35 (Y): HA 4.856 4.856 4.800 0.056 RESID 35 (Y): CA 56.725 56.725 56.099 0.626 RESID 35 (Y): CB 42.482 42.482 42.722 -0.240 RESID 35 (Y): H 9.299 9.299 9.045 0.254 RESID 36 (Y): HA 4.827 4.827 5.510 -0.683 RESID 36 (Y): CA 58.241 58.241 57.923 0.318 RESID 36 (Y): CB 39.095 39.095 39.684 -0.590 RESID 36 (Y): H 8.548 8.548 8.872 -0.324 N HA C CA CB H RESID 4 (A): ----- 0.022 ----- -0.044 2.283 0.384 RESID 5 (F): ----- 0.099 ----- -1.270 -0.631 -0.624 RESID 6 (E): ----- -0.464 ----- 0.355 -2.087 -0.196 RESID 7 (G): ----- ----- ----- -0.063 ----- 0.817 RESID 8 (E): ----- -0.086 ----- 0.028 2.135 0.013 RESID 9 (S): ----- -0.464 ----- 1.546 -0.508 -0.155 RESID 10 (C): ----- 0.458 ----- -4.316 20.931 -0.483 RESID 11 (N): ----- 0.261 ----- 0.533 2.656 0.207 RESID 12 (V): ----- -0.247 ----- 1.271 0.290 0.068 RESID 13 (Q): ----- 0.004 ----- -3.274 0.635 0.055 RESID 14 (F): ----- 0.101 ----- 0.395 1.579 1.265 RESID 15 (Y): ----- -0.319 ----- 2.345 -1.698 1.078 RESID 16 (P): ----- -0.183 ----- 0.284 -1.462 ----- RESID 17 (C): ----- 0.269 ----- -2.252 12.376 -0.113 RESID 18 (C): ----- -0.083 ----- -4.141 13.271 1.099 RESID 19 (P): ----- -0.021 ----- 0.206 -0.346 ----- RESID 20 (G): ----- ----- ----- 0.488 ----- -0.252 RESID 21 (L): ----- 0.184 ----- -1.469 0.717 -0.395 RESID 22 (G): ----- ----- ----- 1.992 ----- 0.395 RESID 23 (L): ----- -0.753 ----- -2.513 -1.279 -0.120 RESID 24 (T): ----- -0.250 ----- 0.164 -1.344 0.303 RESID 25 (C): ----- -0.597 ----- -3.431 12.934 -0.670 RESID 26 (I): ----- 0.104 ----- -2.230 0.065 -0.278 RESID 27 (P): ----- 0.127 ----- 0.982 1.415 ----- RESID 28 (G): ----- ----- ----- 1.980 ----- -0.446 RESID 29 (N): ----- 0.044 ----- -0.802 -0.109 0.165 RESID 30 (P): ----- -0.314 ----- -0.122 2.242 ----- RESID 31 (D): ----- 0.948 ----- -0.332 -2.226 0.173 RESID 32 (G): ----- ----- ----- 2.217 ----- 0.145 RESID 33 (T): ----- -0.308 ----- 1.107 0.049 0.409 RESID 34 (C): ----- -0.161 ----- -2.693 16.038 -0.456 RESID 35 (Y): ----- 0.056 ----- 0.626 -0.240 0.254 RESID 36 (Y): ----- -0.683 ----- 0.318 -0.590 -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: 0.414 ppm Count: 39 Average Difference: 0.086 +/- 0.411 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: 1.824 ppm Count: 34 Average Difference: 0.381 +/- 1.810 ppm DATA CS_STAT_INFO CB RMS: 7.030 ppm Count: 29 Average Difference: -3.140 +/- 6.401 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 30 Average Difference: -0.078 +/- 0.498 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.163 -0.818 RESID 3 (C): CA 53.485 53.485 54.294 -0.809 RESID 3 (C): CB 43.302 43.302 29.430 13.872 RESID 3 (C): H 7.453 7.453 7.420 0.033 RESID 4 (A): HA 4.569 4.569 4.633 -0.064 RESID 4 (A): CA 50.700 50.700 50.693 0.007 RESID 4 (A): CB 23.045 23.045 20.797 2.248 RESID 4 (A): H 8.479 8.479 8.093 0.386 RESID 5 (F): HA 4.579 4.579 4.485 0.094 RESID 5 (F): CA 55.510 55.510 56.735 -1.225 RESID 5 (F): CB 39.865 39.865 40.520 -0.655 RESID 5 (F): H 7.862 7.862 8.497 -0.635 RESID 6 (E): HA 3.641 3.641 4.107 -0.466 RESID 6 (E): CA 57.762 57.762 57.445 0.317 RESID 6 (E): CB 27.895 27.895 29.947 -2.052 RESID 6 (E): H 8.271 8.271 8.476 -0.205 RESID 7 (G): CA 44.931 44.931 44.980 -0.049 RESID 7 (G): H 9.358 9.358 8.534 0.824 RESID 8 (E): HA 4.632 4.632 4.702 -0.070 RESID 8 (E): CA 53.905 53.905 53.918 -0.013 RESID 8 (E): CB 33.672 33.672 31.776 1.896 RESID 8 (E): H 7.811 7.811 7.730 0.081 RESID 9 (S): HA 4.969 4.969 5.416 -0.447 RESID 9 (S): CA 59.134 59.134 58.302 0.832 RESID 9 (S): CB 64.097 64.097 64.322 -0.225 RESID 9 (S): H 8.309 8.309 8.419 -0.110 RESID 10 (C): HA 5.387 5.387 4.818 0.569 RESID 10 (C): CA 52.922 52.922 57.226 -4.304 RESID 10 (C): CB 51.011 51.011 30.118 20.893 RESID 10 (C): H 8.540 8.540 8.993 -0.453 RESID 11 (N): HA 5.385 5.385 5.177 0.208 RESID 11 (N): CA 52.927 52.927 52.245 0.682 RESID 11 (N): CB 42.843 42.843 41.270 1.573 RESID 11 (N): H 8.727 8.727 8.500 0.227 RESID 12 (V): HA 3.650 3.650 4.056 -0.406 RESID 12 (V): CA 65.416 65.416 63.786 1.630 RESID 12 (V): CB 31.816 31.816 31.135 0.681 RESID 12 (V): H 8.498 8.498 8.667 -0.169 RESID 13 (Q): HA 4.273 4.273 4.310 -0.037 RESID 13 (Q): CA 53.999 53.999 57.205 -3.206 RESID 13 (Q): CB 30.235 30.235 29.903 0.332 RESID 13 (Q): H 7.749 7.749 7.628 0.121 RESID 14 (F): HA 4.832 4.832 4.732 0.100 RESID 14 (F): CA 58.196 58.196 57.777 0.419 RESID 14 (F): CB 42.137 42.137 40.533 1.604 RESID 14 (F): H 8.178 8.178 6.902 1.276 RESID 15 (Y): HA 4.821 4.821 5.156 -0.335 RESID 15 (Y): CA 57.446 57.446 55.079 2.367 RESID 15 (Y): CB 39.031 39.031 40.609 -1.578 RESID 15 (Y): H 8.605 8.605 7.519 1.086 RESID 16 (P): HA 4.267 4.267 4.452 -0.185 RESID 16 (P): CA 62.374 62.374 62.072 0.302 RESID 16 (P): CB 31.993 31.993 33.447 -1.454 RESID 17 (C): HA 4.841 4.841 4.578 0.263 RESID 17 (C): CA 55.895 55.895 58.149 -2.254 RESID 17 (C): CB 40.665 40.665 28.294 12.371 RESID 17 (C): H 8.138 8.138 8.240 -0.102 RESID 18 (C): HA 4.516 4.516 4.603 -0.087 RESID 18 (C): CA 53.001 53.001 57.138 -4.137 RESID 18 (C): CB 38.709 38.709 25.487 13.222 RESID 18 (C): H 9.645 9.645 8.554 1.091 RESID 19 (P): HA 4.466 4.466 4.488 -0.022 RESID 19 (P): CA 63.016 63.016 62.868 0.148 RESID 19 (P): CB 32.092 32.092 32.417 -0.325 RESID 20 (G): CA 45.816 45.816 45.218 0.599 RESID 20 (G): H 8.510 8.510 8.703 -0.193 RESID 21 (L): HA 4.604 4.604 4.426 0.178 RESID 21 (L): CA 53.910 53.910 55.106 -1.196 RESID 21 (L): CB 43.924 43.924 43.137 0.787 RESID 21 (L): H 7.616 7.616 8.015 -0.399 RESID 22 (G): CA 46.280 46.280 44.336 1.944 RESID 22 (G): H 8.351 8.351 7.974 0.377 RESID 23 (L): HA 4.927 4.927 5.683 -0.756 RESID 23 (L): CA 50.764 50.764 53.280 -2.516 RESID 23 (L): CB 44.260 44.260 45.492 -1.232 RESID 23 (L): H 7.695 7.695 7.847 -0.152 RESID 24 (T): HA 4.370 4.370 4.664 -0.294 RESID 24 (T): CA 60.616 60.616 59.896 0.720 RESID 24 (T): CB 70.621 70.621 71.815 -1.194 RESID 24 (T): H 9.043 9.043 8.738 0.305 RESID 25 (C): HA 4.697 4.697 5.184 -0.487 RESID 25 (C): CA 54.828 54.828 58.138 -3.310 RESID 25 (C): CB 40.389 40.389 27.211 13.178 RESID 25 (C): H 8.099 8.099 8.842 -0.743 RESID 26 (I): HA 4.628 4.628 4.522 0.106 RESID 26 (I): CA 56.991 56.991 59.228 -2.237 RESID 26 (I): CB 41.001 41.001 40.911 0.090 RESID 26 (I): H 8.555 8.555 8.856 -0.301 RESID 27 (P): HA 4.543 4.543 4.414 0.129 RESID 27 (P): CA 64.330 64.330 63.379 0.951 RESID 27 (P): CB 33.850 33.850 32.433 1.417 RESID 28 (G): CA 47.075 47.075 45.134 1.941 RESID 28 (G): H 7.880 7.880 8.392 -0.512 RESID 29 (N): HA 5.021 5.021 5.028 -0.007 RESID 29 (N): CA 50.907 50.907 51.653 -0.746 RESID 29 (N): CB 38.690 38.690 38.707 -0.017 RESID 29 (N): H 7.996 7.996 7.757 0.239 RESID 30 (P): HA 4.354 4.354 4.490 -0.136 RESID 30 (P): CA 63.520 63.520 63.819 -0.299 RESID 30 (P): CB 34.734 34.734 32.804 1.930 RESID 31 (D): HA 5.861 5.861 4.962 0.899 RESID 31 (D): CA 52.483 52.483 53.761 -1.278 RESID 31 (D): CB 40.028 40.028 43.044 -3.016 RESID 31 (D): H 8.148 8.148 7.644 0.504 RESID 32 (G): CA 47.046 47.046 45.089 1.957 RESID 32 (G): H 8.459 8.459 8.289 0.170 RESID 33 (T): HA 4.835 4.835 5.226 -0.391 RESID 33 (T): CA 61.752 61.752 61.045 0.707 RESID 33 (T): CB 71.796 71.796 71.654 0.142 RESID 33 (T): H 8.667 8.667 8.191 0.476 RESID 34 (C): HA 5.129 5.129 5.298 -0.169 RESID 34 (C): CA 56.349 56.349 59.205 -2.856 RESID 34 (C): CB 42.033 42.033 26.085 15.948 RESID 34 (C): H 8.253 8.253 8.681 -0.428 RESID 35 (Y): HA 4.856 4.856 4.801 0.055 RESID 35 (Y): CA 56.725 56.725 56.090 0.635 RESID 35 (Y): CB 42.482 42.482 42.764 -0.282 RESID 35 (Y): H 9.299 9.299 9.037 0.262 RESID 36 (Y): HA 4.827 4.827 5.544 -0.717 RESID 36 (Y): CA 58.241 58.241 57.920 0.320 RESID 36 (Y): CB 39.095 39.095 39.669 -0.574 RESID 36 (Y): H 8.548 8.548 8.868 -0.320 N HA C CA CB H RESID 4 (A): ----- -0.064 ----- 0.007 2.248 0.386 RESID 5 (F): ----- 0.094 ----- -1.225 -0.655 -0.635 RESID 6 (E): ----- -0.466 ----- 0.317 -2.052 -0.205 RESID 7 (G): ----- ----- ----- -0.049 ----- 0.824 RESID 8 (E): ----- -0.070 ----- -0.013 1.896 0.081 RESID 9 (S): ----- -0.447 ----- 0.832 -0.225 -0.110 RESID 10 (C): ----- 0.569 ----- -4.304 20.893 -0.453 RESID 11 (N): ----- 0.208 ----- 0.682 1.573 0.227 RESID 12 (V): ----- -0.406 ----- 1.630 0.681 -0.169 RESID 13 (Q): ----- -0.037 ----- -3.206 0.332 0.121 RESID 14 (F): ----- 0.100 ----- 0.419 1.604 1.276 RESID 15 (Y): ----- -0.335 ----- 2.367 -1.578 1.086 RESID 16 (P): ----- -0.185 ----- 0.302 -1.454 ----- RESID 17 (C): ----- 0.263 ----- -2.254 12.371 -0.102 RESID 18 (C): ----- -0.087 ----- -4.137 13.222 1.091 RESID 19 (P): ----- -0.022 ----- 0.148 -0.325 ----- RESID 20 (G): ----- ----- ----- 0.599 ----- -0.193 RESID 21 (L): ----- 0.178 ----- -1.196 0.787 -0.399 RESID 22 (G): ----- ----- ----- 1.944 ----- 0.377 RESID 23 (L): ----- -0.756 ----- -2.516 -1.232 -0.152 RESID 24 (T): ----- -0.294 ----- 0.720 -1.194 0.305 RESID 25 (C): ----- -0.487 ----- -3.310 13.178 -0.743 RESID 26 (I): ----- 0.106 ----- -2.237 0.090 -0.301 RESID 27 (P): ----- 0.129 ----- 0.951 1.417 ----- RESID 28 (G): ----- ----- ----- 1.941 ----- -0.512 RESID 29 (N): ----- -0.007 ----- -0.746 -0.017 0.239 RESID 30 (P): ----- -0.136 ----- -0.299 1.930 ----- RESID 31 (D): ----- 0.899 ----- -1.278 -3.016 0.504 RESID 32 (G): ----- ----- ----- 1.957 ----- 0.170 RESID 33 (T): ----- -0.391 ----- 0.707 0.142 0.476 RESID 34 (C): ----- -0.169 ----- -2.856 15.948 -0.428 RESID 35 (Y): ----- 0.055 ----- 0.635 -0.282 0.262 RESID 36 (Y): ----- -0.717 ----- 0.320 -0.574 -0.320 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 39 Average Difference: 0.086 +/- 0.410 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: 1.809 ppm Count: 34 Average Difference: 0.411 +/- 1.788 ppm DATA CS_STAT_INFO CB RMS: 7.015 ppm Count: 29 Average Difference: -3.089 +/- 6.410 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 30 Average Difference: -0.091 +/- 0.513 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.186 -0.841 RESID 3 (C): CA 53.485 53.485 55.003 -1.518 RESID 3 (C): CB 43.302 43.302 30.644 12.658 RESID 3 (C): H 7.453 7.453 7.523 -0.070 RESID 4 (A): HA 4.569 4.569 4.674 -0.105 RESID 4 (A): CA 50.700 50.700 50.653 0.047 RESID 4 (A): CB 23.045 23.045 21.065 1.980 RESID 4 (A): H 8.479 8.479 8.418 0.061 RESID 5 (F): HA 4.579 4.579 4.780 -0.201 RESID 5 (F): CA 55.510 55.510 55.018 0.492 RESID 5 (F): CB 39.865 39.865 40.404 -0.539 RESID 5 (F): H 7.862 7.862 7.813 0.049 RESID 6 (E): HA 3.641 3.641 4.124 -0.483 RESID 6 (E): CA 57.762 57.762 57.881 -0.119 RESID 6 (E): CB 27.895 27.895 29.765 -1.870 RESID 6 (E): H 8.271 8.271 8.571 -0.300 RESID 7 (G): CA 44.931 44.931 44.982 -0.051 RESID 7 (G): H 9.358 9.358 8.498 0.860 RESID 8 (E): HA 4.632 4.632 4.639 -0.007 RESID 8 (E): CA 53.905 53.905 53.807 0.098 RESID 8 (E): CB 33.672 33.672 31.363 2.309 RESID 8 (E): H 7.811 7.811 7.743 0.068 RESID 9 (S): HA 4.969 4.969 5.442 -0.473 RESID 9 (S): CA 59.134 59.134 57.194 1.940 RESID 9 (S): CB 64.097 64.097 64.654 -0.557 RESID 9 (S): H 8.309 8.309 8.330 -0.021 RESID 10 (C): HA 5.387 5.387 4.877 0.510 RESID 10 (C): CA 52.922 52.922 57.069 -4.146 RESID 10 (C): CB 51.011 51.011 30.030 20.981 RESID 10 (C): H 8.540 8.540 8.986 -0.446 RESID 11 (N): HA 5.385 5.385 5.112 0.273 RESID 11 (N): CA 52.927 52.927 52.594 0.333 RESID 11 (N): CB 42.843 42.843 40.427 2.416 RESID 11 (N): H 8.727 8.727 8.443 0.284 RESID 12 (V): HA 3.650 3.650 3.944 -0.294 RESID 12 (V): CA 65.416 65.416 63.839 1.577 RESID 12 (V): CB 31.816 31.816 31.507 0.309 RESID 12 (V): H 8.498 8.498 8.492 0.006 RESID 13 (Q): HA 4.273 4.273 4.306 -0.033 RESID 13 (Q): CA 53.999 53.999 57.075 -3.076 RESID 13 (Q): CB 30.235 30.235 29.600 0.635 RESID 13 (Q): H 7.749 7.749 7.707 0.042 RESID 14 (F): HA 4.832 4.832 4.737 0.095 RESID 14 (F): CA 58.196 58.196 57.904 0.292 RESID 14 (F): CB 42.137 42.137 40.483 1.654 RESID 14 (F): H 8.178 8.178 6.907 1.271 RESID 15 (Y): HA 4.821 4.821 5.097 -0.276 RESID 15 (Y): CA 57.446 57.446 55.161 2.285 RESID 15 (Y): CB 39.031 39.031 40.757 -1.726 RESID 15 (Y): H 8.605 8.605 7.524 1.081 RESID 16 (P): HA 4.267 4.267 4.475 -0.208 RESID 16 (P): CA 62.374 62.374 62.098 0.276 RESID 16 (P): CB 31.993 31.993 33.465 -1.472 RESID 17 (C): HA 4.841 4.841 4.660 0.181 RESID 17 (C): CA 55.895 55.895 58.149 -2.254 RESID 17 (C): CB 40.665 40.665 28.369 12.296 RESID 17 (C): H 8.138 8.138 8.250 -0.112 RESID 18 (C): HA 4.516 4.516 4.678 -0.162 RESID 18 (C): CA 53.001 53.001 57.176 -4.175 RESID 18 (C): CB 38.709 38.709 25.596 13.113 RESID 18 (C): H 9.645 9.645 8.680 0.965 RESID 19 (P): HA 4.466 4.466 4.497 -0.031 RESID 19 (P): CA 63.016 63.016 62.913 0.103 RESID 19 (P): CB 32.092 32.092 32.423 -0.331 RESID 20 (G): CA 45.816 45.816 45.186 0.630 RESID 20 (G): H 8.510 8.510 8.704 -0.194 RESID 21 (L): HA 4.604 4.604 4.411 0.193 RESID 21 (L): CA 53.910 53.910 55.150 -1.240 RESID 21 (L): CB 43.924 43.924 43.117 0.806 RESID 21 (L): H 7.616 7.616 8.028 -0.412 RESID 22 (G): CA 46.280 46.280 44.310 1.970 RESID 22 (G): H 8.351 8.351 7.967 0.384 RESID 23 (L): HA 4.927 4.927 5.660 -0.733 RESID 23 (L): CA 50.764 50.764 53.290 -2.526 RESID 23 (L): CB 44.260 44.260 45.371 -1.111 RESID 23 (L): H 7.695 7.695 7.807 -0.112 RESID 24 (T): HA 4.370 4.370 4.611 -0.241 RESID 24 (T): CA 60.616 60.616 60.831 -0.215 RESID 24 (T): CB 70.621 70.621 71.695 -1.074 RESID 24 (T): H 9.043 9.043 8.820 0.223 RESID 25 (C): HA 4.697 4.697 5.254 -0.557 RESID 25 (C): CA 54.828 54.828 58.253 -3.425 RESID 25 (C): CB 40.389 40.389 27.471 12.918 RESID 25 (C): H 8.099 8.099 8.762 -0.663 RESID 26 (I): HA 4.628 4.628 4.515 0.113 RESID 26 (I): CA 56.991 56.991 59.219 -2.228 RESID 26 (I): CB 41.001 41.001 40.901 0.099 RESID 26 (I): H 8.555 8.555 8.802 -0.247 RESID 27 (P): HA 4.543 4.543 4.410 0.133 RESID 27 (P): CA 64.330 64.330 63.354 0.976 RESID 27 (P): CB 33.850 33.850 32.432 1.418 RESID 28 (G): CA 47.075 47.075 45.139 1.936 RESID 28 (G): H 7.880 7.880 8.396 -0.516 RESID 29 (N): HA 5.021 5.021 5.020 0.001 RESID 29 (N): CA 50.907 50.907 51.770 -0.863 RESID 29 (N): CB 38.690 38.690 38.666 0.024 RESID 29 (N): H 7.996 7.996 7.773 0.223 RESID 30 (P): HA 4.354 4.354 4.417 -0.063 RESID 30 (P): CA 63.520 63.520 63.733 -0.213 RESID 30 (P): CB 34.734 34.734 32.812 1.922 RESID 31 (D): HA 5.861 5.861 4.847 1.014 RESID 31 (D): CA 52.483 52.483 53.764 -1.281 RESID 31 (D): CB 40.028 40.028 43.142 -3.114 RESID 31 (D): H 8.148 8.148 7.706 0.442 RESID 32 (G): CA 47.046 47.046 45.268 1.778 RESID 32 (G): H 8.459 8.459 8.402 0.057 RESID 33 (T): HA 4.835 4.835 5.174 -0.339 RESID 33 (T): CA 61.752 61.752 60.715 1.037 RESID 33 (T): CB 71.796 71.796 71.369 0.427 RESID 33 (T): H 8.667 8.667 8.212 0.455 RESID 34 (C): HA 5.129 5.129 5.179 -0.050 RESID 34 (C): CA 56.349 56.349 59.159 -2.810 RESID 34 (C): CB 42.033 42.033 25.935 16.098 RESID 34 (C): H 8.253 8.253 8.648 -0.395 RESID 35 (Y): HA 4.856 4.856 4.808 0.048 RESID 35 (Y): CA 56.725 56.725 56.079 0.646 RESID 35 (Y): CB 42.482 42.482 42.778 -0.296 RESID 35 (Y): H 9.299 9.299 9.034 0.265 RESID 36 (Y): HA 4.827 4.827 5.464 -0.637 RESID 36 (Y): CA 58.241 58.241 58.020 0.221 RESID 36 (Y): CB 39.095 39.095 39.782 -0.688 RESID 36 (Y): H 8.548 8.548 8.862 -0.314 N HA C CA CB H RESID 4 (A): ----- -0.105 ----- 0.047 1.980 0.061 RESID 5 (F): ----- -0.201 ----- 0.492 -0.539 0.049 RESID 6 (E): ----- -0.483 ----- -0.119 -1.870 -0.300 RESID 7 (G): ----- ----- ----- -0.051 ----- 0.860 RESID 8 (E): ----- -0.007 ----- 0.098 2.309 0.068 RESID 9 (S): ----- -0.473 ----- 1.940 -0.557 -0.021 RESID 10 (C): ----- 0.510 ----- -4.146 20.981 -0.446 RESID 11 (N): ----- 0.273 ----- 0.333 2.416 0.284 RESID 12 (V): ----- -0.294 ----- 1.577 0.309 0.006 RESID 13 (Q): ----- -0.033 ----- -3.076 0.635 0.042 RESID 14 (F): ----- 0.095 ----- 0.292 1.654 1.271 RESID 15 (Y): ----- -0.276 ----- 2.285 -1.726 1.081 RESID 16 (P): ----- -0.208 ----- 0.276 -1.472 ----- RESID 17 (C): ----- 0.181 ----- -2.254 12.296 -0.112 RESID 18 (C): ----- -0.162 ----- -4.175 13.113 0.965 RESID 19 (P): ----- -0.031 ----- 0.103 -0.331 ----- RESID 20 (G): ----- ----- ----- 0.630 ----- -0.194 RESID 21 (L): ----- 0.193 ----- -1.240 0.806 -0.412 RESID 22 (G): ----- ----- ----- 1.970 ----- 0.384 RESID 23 (L): ----- -0.733 ----- -2.526 -1.111 -0.112 RESID 24 (T): ----- -0.241 ----- -0.215 -1.074 0.223 RESID 25 (C): ----- -0.557 ----- -3.425 12.918 -0.663 RESID 26 (I): ----- 0.113 ----- -2.228 0.099 -0.247 RESID 27 (P): ----- 0.133 ----- 0.976 1.418 ----- RESID 28 (G): ----- ----- ----- 1.936 ----- -0.516 RESID 29 (N): ----- 0.001 ----- -0.863 0.024 0.223 RESID 30 (P): ----- -0.063 ----- -0.213 1.922 ----- RESID 31 (D): ----- 1.014 ----- -1.281 -3.114 0.442 RESID 32 (G): ----- ----- ----- 1.778 ----- 0.057 RESID 33 (T): ----- -0.339 ----- 1.037 0.427 0.455 RESID 34 (C): ----- -0.050 ----- -2.810 16.098 -0.395 RESID 35 (Y): ----- 0.048 ----- 0.646 -0.296 0.265 RESID 36 (Y): ----- -0.637 ----- 0.221 -0.688 -0.314 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 39 Average Difference: 0.082 +/- 0.404 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: 1.816 ppm Count: 34 Average Difference: 0.397 +/- 1.799 ppm DATA CS_STAT_INFO CB RMS: 6.939 ppm Count: 29 Average Difference: -3.079 +/- 6.329 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 30 Average Difference: -0.098 +/- 0.475 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.106 -0.761 RESID 3 (C): CA 53.485 53.485 54.574 -1.089 RESID 3 (C): CB 43.302 43.302 29.457 13.845 RESID 3 (C): H 7.453 7.453 7.631 -0.178 RESID 4 (A): HA 4.569 4.569 4.521 0.048 RESID 4 (A): CA 50.700 50.700 50.665 0.035 RESID 4 (A): CB 23.045 23.045 20.951 2.094 RESID 4 (A): H 8.479 8.479 8.172 0.307 RESID 5 (F): HA 4.579 4.579 4.485 0.094 RESID 5 (F): CA 55.510 55.510 56.741 -1.231 RESID 5 (F): CB 39.865 39.865 40.501 -0.636 RESID 5 (F): H 7.862 7.862 8.486 -0.624 RESID 6 (E): HA 3.641 3.641 4.094 -0.453 RESID 6 (E): CA 57.762 57.762 57.457 0.305 RESID 6 (E): CB 27.895 27.895 29.965 -2.070 RESID 6 (E): H 8.271 8.271 8.465 -0.194 RESID 7 (G): CA 44.931 44.931 44.974 -0.042 RESID 7 (G): H 9.358 9.358 8.515 0.843 RESID 8 (E): HA 4.632 4.632 4.752 -0.120 RESID 8 (E): CA 53.905 53.905 53.802 0.103 RESID 8 (E): CB 33.672 33.672 31.689 1.984 RESID 8 (E): H 7.811 7.811 7.707 0.104 RESID 9 (S): HA 4.969 4.969 5.447 -0.478 RESID 9 (S): CA 59.134 59.134 57.649 1.485 RESID 9 (S): CB 64.097 64.097 64.243 -0.146 RESID 9 (S): H 8.309 8.309 8.475 -0.166 RESID 10 (C): HA 5.387 5.387 4.869 0.518 RESID 10 (C): CA 52.922 52.922 57.100 -4.178 RESID 10 (C): CB 51.011 51.011 30.313 20.698 RESID 10 (C): H 8.540 8.540 9.125 -0.585 RESID 11 (N): HA 5.385 5.385 5.124 0.261 RESID 11 (N): CA 52.927 52.927 52.393 0.534 RESID 11 (N): CB 42.843 42.843 40.168 2.675 RESID 11 (N): H 8.727 8.727 8.516 0.211 RESID 12 (V): HA 3.650 3.650 3.895 -0.245 RESID 12 (V): CA 65.416 65.416 64.152 1.264 RESID 12 (V): CB 31.816 31.816 31.525 0.291 RESID 12 (V): H 8.498 8.498 8.425 0.073 RESID 13 (Q): HA 4.273 4.273 4.268 0.005 RESID 13 (Q): CA 53.999 53.999 57.273 -3.274 RESID 13 (Q): CB 30.235 30.235 29.601 0.634 RESID 13 (Q): H 7.749 7.749 7.689 0.060 RESID 14 (F): HA 4.832 4.832 4.727 0.105 RESID 14 (F): CA 58.196 58.196 57.722 0.474 RESID 14 (F): CB 42.137 42.137 40.571 1.567 RESID 14 (F): H 8.178 8.178 6.913 1.265 RESID 15 (Y): HA 4.821 4.821 5.169 -0.348 RESID 15 (Y): CA 57.446 57.446 55.091 2.355 RESID 15 (Y): CB 39.031 39.031 40.707 -1.676 RESID 15 (Y): H 8.605 8.605 7.515 1.090 RESID 16 (P): HA 4.267 4.267 4.447 -0.180 RESID 16 (P): CA 62.374 62.374 62.096 0.278 RESID 16 (P): CB 31.993 31.993 33.442 -1.449 RESID 17 (C): HA 4.841 4.841 4.585 0.256 RESID 17 (C): CA 55.895 55.895 58.106 -2.211 RESID 17 (C): CB 40.665 40.665 28.306 12.359 RESID 17 (C): H 8.138 8.138 8.237 -0.099 RESID 18 (C): HA 4.516 4.516 4.602 -0.086 RESID 18 (C): CA 53.001 53.001 57.130 -4.129 RESID 18 (C): CB 38.709 38.709 25.475 13.234 RESID 18 (C): H 9.645 9.645 8.558 1.087 RESID 19 (P): HA 4.466 4.466 4.486 -0.020 RESID 19 (P): CA 63.016 63.016 62.853 0.162 RESID 19 (P): CB 32.092 32.092 32.424 -0.332 RESID 20 (G): CA 45.816 45.816 45.311 0.505 RESID 20 (G): H 8.510 8.510 8.752 -0.242 RESID 21 (L): HA 4.604 4.604 4.444 0.160 RESID 21 (L): CA 53.910 53.910 55.355 -1.445 RESID 21 (L): CB 43.924 43.924 43.118 0.806 RESID 21 (L): H 7.616 7.616 7.973 -0.357 RESID 22 (G): CA 46.280 46.280 44.375 1.905 RESID 22 (G): H 8.351 8.351 8.012 0.339 RESID 23 (L): HA 4.927 4.927 5.705 -0.778 RESID 23 (L): CA 50.764 50.764 53.414 -2.650 RESID 23 (L): CB 44.260 44.260 45.465 -1.205 RESID 23 (L): H 7.695 7.695 7.842 -0.147 RESID 24 (T): HA 4.370 4.370 4.599 -0.229 RESID 24 (T): CA 60.616 60.616 60.205 0.411 RESID 24 (T): CB 70.621 70.621 71.919 -1.298 RESID 24 (T): H 9.043 9.043 8.859 0.184 RESID 25 (C): HA 4.697 4.697 5.230 -0.533 RESID 25 (C): CA 54.828 54.828 58.357 -3.529 RESID 25 (C): CB 40.389 40.389 27.490 12.899 RESID 25 (C): H 8.099 8.099 8.783 -0.684 RESID 26 (I): HA 4.628 4.628 4.521 0.107 RESID 26 (I): CA 56.991 56.991 59.222 -2.231 RESID 26 (I): CB 41.001 41.001 40.897 0.104 RESID 26 (I): H 8.555 8.555 8.843 -0.288 RESID 27 (P): HA 4.543 4.543 4.415 0.128 RESID 27 (P): CA 64.330 64.330 63.346 0.984 RESID 27 (P): CB 33.850 33.850 32.435 1.415 RESID 28 (G): CA 47.075 47.075 45.084 1.991 RESID 28 (G): H 7.880 7.880 8.326 -0.446 RESID 29 (N): HA 5.021 5.021 4.976 0.045 RESID 29 (N): CA 50.907 50.907 51.718 -0.811 RESID 29 (N): CB 38.690 38.690 38.799 -0.109 RESID 29 (N): H 7.996 7.996 7.830 0.166 RESID 30 (P): HA 4.354 4.354 4.634 -0.280 RESID 30 (P): CA 63.520 63.520 63.726 -0.206 RESID 30 (P): CB 34.734 34.734 32.516 2.218 RESID 31 (D): HA 5.861 5.861 4.844 1.017 RESID 31 (D): CA 52.483 52.483 53.026 -0.543 RESID 31 (D): CB 40.028 40.028 42.856 -2.828 RESID 31 (D): H 8.148 8.148 7.989 0.159 RESID 32 (G): CA 47.046 47.046 45.008 2.038 RESID 32 (G): H 8.459 8.459 8.378 0.081 RESID 33 (T): HA 4.835 4.835 5.132 -0.297 RESID 33 (T): CA 61.752 61.752 60.653 1.099 RESID 33 (T): CB 71.796 71.796 71.690 0.106 RESID 33 (T): H 8.667 8.667 8.240 0.427 RESID 34 (C): HA 5.129 5.129 5.285 -0.156 RESID 34 (C): CA 56.349 56.349 59.063 -2.714 RESID 34 (C): CB 42.033 42.033 26.021 16.012 RESID 34 (C): H 8.253 8.253 8.691 -0.438 RESID 35 (Y): HA 4.856 4.856 4.805 0.051 RESID 35 (Y): CA 56.725 56.725 56.105 0.620 RESID 35 (Y): CB 42.482 42.482 42.818 -0.336 RESID 35 (Y): H 9.299 9.299 9.028 0.271 RESID 36 (Y): HA 4.827 4.827 5.500 -0.673 RESID 36 (Y): CA 58.241 58.241 57.987 0.254 RESID 36 (Y): CB 39.095 39.095 39.707 -0.612 RESID 36 (Y): H 8.548 8.548 8.864 -0.316 N HA C CA CB H RESID 4 (A): ----- 0.048 ----- 0.035 2.094 0.307 RESID 5 (F): ----- 0.094 ----- -1.231 -0.636 -0.624 RESID 6 (E): ----- -0.453 ----- 0.305 -2.070 -0.194 RESID 7 (G): ----- ----- ----- -0.042 ----- 0.843 RESID 8 (E): ----- -0.120 ----- 0.103 1.984 0.104 RESID 9 (S): ----- -0.478 ----- 1.485 -0.146 -0.166 RESID 10 (C): ----- 0.518 ----- -4.178 20.698 -0.585 RESID 11 (N): ----- 0.261 ----- 0.534 2.675 0.211 RESID 12 (V): ----- -0.245 ----- 1.264 0.291 0.073 RESID 13 (Q): ----- 0.005 ----- -3.274 0.634 0.060 RESID 14 (F): ----- 0.105 ----- 0.474 1.567 1.265 RESID 15 (Y): ----- -0.348 ----- 2.355 -1.676 1.090 RESID 16 (P): ----- -0.180 ----- 0.278 -1.449 ----- RESID 17 (C): ----- 0.256 ----- -2.211 12.359 -0.099 RESID 18 (C): ----- -0.086 ----- -4.129 13.234 1.087 RESID 19 (P): ----- -0.020 ----- 0.162 -0.332 ----- RESID 20 (G): ----- ----- ----- 0.505 ----- -0.242 RESID 21 (L): ----- 0.160 ----- -1.445 0.806 -0.357 RESID 22 (G): ----- ----- ----- 1.905 ----- 0.339 RESID 23 (L): ----- -0.778 ----- -2.650 -1.205 -0.147 RESID 24 (T): ----- -0.229 ----- 0.411 -1.298 0.184 RESID 25 (C): ----- -0.533 ----- -3.529 12.899 -0.684 RESID 26 (I): ----- 0.107 ----- -2.231 0.104 -0.288 RESID 27 (P): ----- 0.128 ----- 0.984 1.415 ----- RESID 28 (G): ----- ----- ----- 1.991 ----- -0.446 RESID 29 (N): ----- 0.045 ----- -0.811 -0.109 0.166 RESID 30 (P): ----- -0.280 ----- -0.206 2.218 ----- RESID 31 (D): ----- 1.017 ----- -0.543 -2.828 0.159 RESID 32 (G): ----- ----- ----- 2.038 ----- 0.081 RESID 33 (T): ----- -0.297 ----- 1.099 0.106 0.427 RESID 34 (C): ----- -0.156 ----- -2.714 16.012 -0.438 RESID 35 (Y): ----- 0.051 ----- 0.620 -0.336 0.271 RESID 36 (Y): ----- -0.673 ----- 0.254 -0.612 -0.316 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 39 Average Difference: 0.077 +/- 0.414 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: 1.820 ppm Count: 34 Average Difference: 0.397 +/- 1.803 ppm DATA CS_STAT_INFO CB RMS: 6.993 ppm Count: 29 Average Difference: -3.112 +/- 6.373 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 30 Average Difference: -0.063 +/- 0.501 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.251 -0.906 RESID 3 (C): CA 53.485 53.485 54.176 -0.691 RESID 3 (C): CB 43.302 43.302 29.691 13.611 RESID 3 (C): H 7.453 7.453 7.592 -0.139 RESID 4 (A): HA 4.569 4.569 4.638 -0.069 RESID 4 (A): CA 50.700 50.700 50.677 0.023 RESID 4 (A): CB 23.045 23.045 20.818 2.227 RESID 4 (A): H 8.479 8.479 8.093 0.386 RESID 5 (F): HA 4.579 4.579 4.482 0.097 RESID 5 (F): CA 55.510 55.510 56.756 -1.246 RESID 5 (F): CB 39.865 39.865 40.500 -0.635 RESID 5 (F): H 7.862 7.862 8.502 -0.640 RESID 6 (E): HA 3.641 3.641 4.105 -0.464 RESID 6 (E): CA 57.762 57.762 57.458 0.304 RESID 6 (E): CB 27.895 27.895 29.947 -2.052 RESID 6 (E): H 8.271 8.271 8.475 -0.204 RESID 7 (G): CA 44.931 44.931 44.919 0.012 RESID 7 (G): H 9.358 9.358 8.815 0.543 RESID 8 (E): HA 4.632 4.632 4.671 -0.039 RESID 8 (E): CA 53.905 53.905 54.207 -0.302 RESID 8 (E): CB 33.672 33.672 31.938 1.734 RESID 8 (E): H 7.811 7.811 7.595 0.216 RESID 9 (S): HA 4.969 4.969 5.438 -0.469 RESID 9 (S): CA 59.134 59.134 58.084 1.050 RESID 9 (S): CB 64.097 64.097 64.318 -0.221 RESID 9 (S): H 8.309 8.309 8.438 -0.129 RESID 10 (C): HA 5.387 5.387 4.804 0.583 RESID 10 (C): CA 52.922 52.922 57.250 -4.328 RESID 10 (C): CB 51.011 51.011 30.344 20.667 RESID 10 (C): H 8.540 8.540 9.014 -0.474 RESID 11 (N): HA 5.385 5.385 5.168 0.217 RESID 11 (N): CA 52.927 52.927 52.106 0.820 RESID 11 (N): CB 42.843 42.843 40.920 1.923 RESID 11 (N): H 8.727 8.727 8.569 0.158 RESID 12 (V): HA 3.650 3.650 4.069 -0.419 RESID 12 (V): CA 65.416 65.416 63.457 1.959 RESID 12 (V): CB 31.816 31.816 30.426 1.390 RESID 12 (V): H 8.498 8.498 8.633 -0.135 RESID 13 (Q): HA 4.273 4.273 4.286 -0.013 RESID 13 (Q): CA 53.999 53.999 57.239 -3.240 RESID 13 (Q): CB 30.235 30.235 30.205 0.030 RESID 13 (Q): H 7.749 7.749 7.649 0.100 RESID 14 (F): HA 4.832 4.832 4.735 0.097 RESID 14 (F): CA 58.196 58.196 57.775 0.421 RESID 14 (F): CB 42.137 42.137 40.548 1.589 RESID 14 (F): H 8.178 8.178 6.896 1.282 RESID 15 (Y): HA 4.821 4.821 5.160 -0.339 RESID 15 (Y): CA 57.446 57.446 55.068 2.378 RESID 15 (Y): CB 39.031 39.031 40.607 -1.576 RESID 15 (Y): H 8.605 8.605 7.519 1.086 RESID 16 (P): HA 4.267 4.267 4.452 -0.185 RESID 16 (P): CA 62.374 62.374 62.059 0.315 RESID 16 (P): CB 31.993 31.993 33.449 -1.456 RESID 17 (C): HA 4.841 4.841 4.578 0.263 RESID 17 (C): CA 55.895 55.895 58.137 -2.242 RESID 17 (C): CB 40.665 40.665 28.298 12.367 RESID 17 (C): H 8.138 8.138 8.231 -0.093 RESID 18 (C): HA 4.516 4.516 4.601 -0.085 RESID 18 (C): CA 53.001 53.001 57.133 -4.132 RESID 18 (C): CB 38.709 38.709 25.480 13.229 RESID 18 (C): H 9.645 9.645 8.552 1.093 RESID 19 (P): HA 4.466 4.466 4.487 -0.021 RESID 19 (P): CA 63.016 63.016 62.873 0.143 RESID 19 (P): CB 32.092 32.092 32.410 -0.318 RESID 20 (G): CA 45.816 45.816 45.211 0.606 RESID 20 (G): H 8.510 8.510 8.700 -0.190 RESID 21 (L): HA 4.604 4.604 4.431 0.173 RESID 21 (L): CA 53.910 53.910 55.106 -1.196 RESID 21 (L): CB 43.924 43.924 43.148 0.776 RESID 21 (L): H 7.616 7.616 8.016 -0.400 RESID 22 (G): CA 46.280 46.280 44.348 1.932 RESID 22 (G): H 8.351 8.351 7.982 0.369 RESID 23 (L): HA 4.927 4.927 5.692 -0.765 RESID 23 (L): CA 50.764 50.764 53.289 -2.525 RESID 23 (L): CB 44.260 44.260 45.491 -1.231 RESID 23 (L): H 7.695 7.695 7.829 -0.134 RESID 24 (T): HA 4.370 4.370 4.618 -0.248 RESID 24 (T): CA 60.616 60.616 60.435 0.181 RESID 24 (T): CB 70.621 70.621 71.984 -1.363 RESID 24 (T): H 9.043 9.043 8.740 0.303 RESID 25 (C): HA 4.697 4.697 5.257 -0.560 RESID 25 (C): CA 54.828 54.828 58.252 -3.425 RESID 25 (C): CB 40.389 40.389 27.397 12.992 RESID 25 (C): H 8.099 8.099 8.769 -0.670 RESID 26 (I): HA 4.628 4.628 4.526 0.102 RESID 26 (I): CA 56.991 56.991 59.227 -2.236 RESID 26 (I): CB 41.001 41.001 40.944 0.057 RESID 26 (I): H 8.555 8.555 8.860 -0.305 RESID 27 (P): HA 4.543 4.543 4.418 0.125 RESID 27 (P): CA 64.330 64.330 63.367 0.963 RESID 27 (P): CB 33.850 33.850 32.438 1.412 RESID 28 (G): CA 47.075 47.075 45.073 2.002 RESID 28 (G): H 7.880 7.880 8.349 -0.469 RESID 29 (N): HA 5.021 5.021 4.980 0.041 RESID 29 (N): CA 50.907 50.907 51.643 -0.736 RESID 29 (N): CB 38.690 38.690 38.844 -0.154 RESID 29 (N): H 7.996 7.996 7.843 0.153 RESID 30 (P): HA 4.354 4.354 4.623 -0.269 RESID 30 (P): CA 63.520 63.520 63.543 -0.023 RESID 30 (P): CB 34.734 34.734 32.630 2.104 RESID 31 (D): HA 5.861 5.861 4.971 0.890 RESID 31 (D): CA 52.483 52.483 53.737 -1.254 RESID 31 (D): CB 40.028 40.028 43.514 -3.486 RESID 31 (D): H 8.148 8.148 8.012 0.136 RESID 32 (G): CA 47.046 47.046 45.108 1.938 RESID 32 (G): H 8.459 8.459 8.294 0.165 RESID 33 (T): HA 4.835 4.835 5.230 -0.395 RESID 33 (T): CA 61.752 61.752 61.019 0.733 RESID 33 (T): CB 71.796 71.796 71.714 0.082 RESID 33 (T): H 8.667 8.667 8.199 0.468 RESID 34 (C): HA 5.129 5.129 5.301 -0.172 RESID 34 (C): CA 56.349 56.349 59.185 -2.836 RESID 34 (C): CB 42.033 42.033 26.091 15.942 RESID 34 (C): H 8.253 8.253 8.667 -0.414 RESID 35 (Y): HA 4.856 4.856 4.801 0.055 RESID 35 (Y): CA 56.725 56.725 56.083 0.642 RESID 35 (Y): CB 42.482 42.482 42.724 -0.242 RESID 35 (Y): H 9.299 9.299 9.039 0.260 RESID 36 (Y): HA 4.827 4.827 5.522 -0.695 RESID 36 (Y): CA 58.241 58.241 57.910 0.331 RESID 36 (Y): CB 39.095 39.095 39.675 -0.580 RESID 36 (Y): H 8.548 8.548 8.868 -0.320 N HA C CA CB H RESID 4 (A): ----- -0.069 ----- 0.023 2.227 0.386 RESID 5 (F): ----- 0.097 ----- -1.246 -0.635 -0.640 RESID 6 (E): ----- -0.464 ----- 0.304 -2.052 -0.204 RESID 7 (G): ----- ----- ----- 0.012 ----- 0.543 RESID 8 (E): ----- -0.039 ----- -0.302 1.734 0.216 RESID 9 (S): ----- -0.469 ----- 1.050 -0.221 -0.129 RESID 10 (C): ----- 0.583 ----- -4.328 20.667 -0.474 RESID 11 (N): ----- 0.217 ----- 0.820 1.923 0.158 RESID 12 (V): ----- -0.419 ----- 1.959 1.390 -0.135 RESID 13 (Q): ----- -0.013 ----- -3.240 0.030 0.100 RESID 14 (F): ----- 0.097 ----- 0.421 1.589 1.282 RESID 15 (Y): ----- -0.339 ----- 2.378 -1.576 1.086 RESID 16 (P): ----- -0.185 ----- 0.315 -1.456 ----- RESID 17 (C): ----- 0.263 ----- -2.242 12.367 -0.093 RESID 18 (C): ----- -0.085 ----- -4.132 13.229 1.093 RESID 19 (P): ----- -0.021 ----- 0.143 -0.318 ----- RESID 20 (G): ----- ----- ----- 0.606 ----- -0.190 RESID 21 (L): ----- 0.173 ----- -1.196 0.776 -0.400 RESID 22 (G): ----- ----- ----- 1.932 ----- 0.369 RESID 23 (L): ----- -0.765 ----- -2.525 -1.231 -0.134 RESID 24 (T): ----- -0.248 ----- 0.181 -1.363 0.303 RESID 25 (C): ----- -0.560 ----- -3.425 12.992 -0.670 RESID 26 (I): ----- 0.102 ----- -2.236 0.057 -0.305 RESID 27 (P): ----- 0.125 ----- 0.963 1.412 ----- RESID 28 (G): ----- ----- ----- 2.002 ----- -0.469 RESID 29 (N): ----- 0.041 ----- -0.736 -0.154 0.153 RESID 30 (P): ----- -0.269 ----- -0.023 2.104 ----- RESID 31 (D): ----- 0.890 ----- -1.254 -3.486 0.136 RESID 32 (G): ----- ----- ----- 1.938 ----- 0.165 RESID 33 (T): ----- -0.395 ----- 0.733 0.082 0.468 RESID 34 (C): ----- -0.172 ----- -2.836 15.942 -0.414 RESID 35 (Y): ----- 0.055 ----- 0.642 -0.242 0.260 RESID 36 (Y): ----- -0.695 ----- 0.331 -0.580 -0.320 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 39 Average Difference: 0.093 +/- 0.417 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: 1.829 ppm Count: 34 Average Difference: 0.402 +/- 1.811 ppm DATA CS_STAT_INFO CB RMS: 6.977 ppm Count: 29 Average Difference: -3.063 +/- 6.380 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 30 Average Difference: -0.067 +/- 0.491 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (C): HA 4.345 4.345 5.359 -1.014 RESID 3 (C): CA 53.485 53.485 54.306 -0.821 RESID 3 (C): CB 43.302 43.302 29.587 13.715 RESID 3 (C): H 7.453 7.453 7.580 -0.127 RESID 4 (A): HA 4.569 4.569 4.717 -0.148 RESID 4 (A): CA 50.700 50.700 50.536 0.164 RESID 4 (A): CB 23.045 23.045 20.835 2.210 RESID 4 (A): H 8.479 8.479 8.382 0.097 RESID 5 (F): HA 4.579 4.579 4.780 -0.201 RESID 5 (F): CA 55.510 55.510 55.079 0.431 RESID 5 (F): CB 39.865 39.865 40.413 -0.548 RESID 5 (F): H 7.862 7.862 7.572 0.290 RESID 6 (E): HA 3.641 3.641 4.017 -0.376 RESID 6 (E): CA 57.762 57.762 57.990 -0.228 RESID 6 (E): CB 27.895 27.895 29.743 -1.848 RESID 6 (E): H 8.271 8.271 8.585 -0.314 RESID 7 (G): CA 44.931 44.931 44.962 -0.031 RESID 7 (G): H 9.358 9.358 8.497 0.861 RESID 8 (E): HA 4.632 4.632 4.701 -0.069 RESID 8 (E): CA 53.905 53.905 53.679 0.226 RESID 8 (E): CB 33.672 33.672 31.305 2.366 RESID 8 (E): H 7.811 7.811 7.701 0.110 RESID 9 (S): HA 4.969 4.969 5.457 -0.488 RESID 9 (S): CA 59.134 59.134 56.415 2.719 RESID 9 (S): CB 64.097 64.097 64.466 -0.368 RESID 9 (S): H 8.309 8.309 8.347 -0.038 RESID 10 (C): HA 5.387 5.387 4.807 0.580 RESID 10 (C): CA 52.922 52.922 57.154 -4.232 RESID 10 (C): CB 51.011 51.011 30.442 20.569 RESID 10 (C): H 8.540 8.540 8.970 -0.430 RESID 11 (N): HA 5.385 5.385 5.126 0.259 RESID 11 (N): CA 52.927 52.927 52.416 0.511 RESID 11 (N): CB 42.843 42.843 40.144 2.699 RESID 11 (N): H 8.727 8.727 8.501 0.226 RESID 12 (V): HA 3.650 3.650 3.879 -0.229 RESID 12 (V): CA 65.416 65.416 64.143 1.273 RESID 12 (V): CB 31.816 31.816 31.436 0.380 RESID 12 (V): H 8.498 8.498 8.487 0.011 RESID 13 (Q): HA 4.273 4.273 4.224 0.049 RESID 13 (Q): CA 53.999 53.999 57.387 -3.388 RESID 13 (Q): CB 30.235 30.235 29.692 0.543 RESID 13 (Q): H 7.749 7.749 7.679 0.070 RESID 14 (F): HA 4.832 4.832 4.694 0.138 RESID 14 (F): CA 58.196 58.196 57.676 0.520 RESID 14 (F): CB 42.137 42.137 40.081 2.056 RESID 14 (F): H 8.178 8.178 6.832 1.346 RESID 15 (Y): HA 4.821 4.821 5.178 -0.357 RESID 15 (Y): CA 57.446 57.446 55.184 2.262 RESID 15 (Y): CB 39.031 39.031 40.684 -1.653 RESID 15 (Y): H 8.605 8.605 7.535 1.070 RESID 16 (P): HA 4.267 4.267 4.487 -0.220 RESID 16 (P): CA 62.374 62.374 62.098 0.276 RESID 16 (P): CB 31.993 31.993 33.459 -1.466 RESID 17 (C): HA 4.841 4.841 4.679 0.162 RESID 17 (C): CA 55.895 55.895 58.199 -2.304 RESID 17 (C): CB 40.665 40.665 28.343 12.322 RESID 17 (C): H 8.138 8.138 8.260 -0.122 RESID 18 (C): HA 4.516 4.516 4.683 -0.167 RESID 18 (C): CA 53.001 53.001 57.204 -4.203 RESID 18 (C): CB 38.709 38.709 25.621 13.088 RESID 18 (C): H 9.645 9.645 8.691 0.954 RESID 19 (P): HA 4.466 4.466 4.498 -0.032 RESID 19 (P): CA 63.016 63.016 62.928 0.088 RESID 19 (P): CB 32.092 32.092 32.417 -0.325 RESID 20 (G): CA 45.816 45.816 45.181 0.635 RESID 20 (G): H 8.510 8.510 8.700 -0.190 RESID 21 (L): HA 4.604 4.604 4.416 0.188 RESID 21 (L): CA 53.910 53.910 55.085 -1.175 RESID 21 (L): CB 43.924 43.924 43.218 0.707 RESID 21 (L): H 7.616 7.616 8.063 -0.447 RESID 22 (G): CA 46.280 46.280 44.274 2.006 RESID 22 (G): H 8.351 8.351 7.901 0.450 RESID 23 (L): HA 4.927 4.927 5.670 -0.743 RESID 23 (L): CA 50.764 50.764 53.278 -2.514 RESID 23 (L): CB 44.260 44.260 45.514 -1.254 RESID 23 (L): H 7.695 7.695 7.848 -0.153 RESID 24 (T): HA 4.370 4.370 4.631 -0.261 RESID 24 (T): CA 60.616 60.616 60.488 0.128 RESID 24 (T): CB 70.621 70.621 71.555 -0.934 RESID 24 (T): H 9.043 9.043 8.763 0.280 RESID 25 (C): HA 4.697 4.697 5.220 -0.523 RESID 25 (C): CA 54.828 54.828 58.104 -3.276 RESID 25 (C): CB 40.389 40.389 27.284 13.105 RESID 25 (C): H 8.099 8.099 8.834 -0.735 RESID 26 (I): HA 4.628 4.628 4.518 0.110 RESID 26 (I): CA 56.991 56.991 59.219 -2.228 RESID 26 (I): CB 41.001 41.001 40.924 0.077 RESID 26 (I): H 8.555 8.555 8.792 -0.237 RESID 27 (P): HA 4.543 4.543 4.414 0.129 RESID 27 (P): CA 64.330 64.330 63.335 0.995 RESID 27 (P): CB 33.850 33.850 32.437 1.413 RESID 28 (G): CA 47.075 47.075 45.087 1.988 RESID 28 (G): H 7.880 7.880 8.350 -0.470 RESID 29 (N): HA 5.021 5.021 4.965 0.056 RESID 29 (N): CA 50.907 50.907 51.789 -0.882 RESID 29 (N): CB 38.690 38.690 38.792 -0.103 RESID 29 (N): H 7.996 7.996 7.865 0.131 RESID 30 (P): HA 4.354 4.354 4.592 -0.238 RESID 30 (P): CA 63.520 63.520 63.578 -0.058 RESID 30 (P): CB 34.734 34.734 32.606 2.128 RESID 31 (D): HA 5.861 5.861 4.887 0.974 RESID 31 (D): CA 52.483 52.483 53.830 -1.347 RESID 31 (D): CB 40.028 40.028 43.706 -3.678 RESID 31 (D): H 8.148 8.148 8.016 0.132 RESID 32 (G): CA 47.046 47.046 45.145 1.901 RESID 32 (G): H 8.459 8.459 8.382 0.077 RESID 33 (T): HA 4.835 4.835 5.109 -0.274 RESID 33 (T): CA 61.752 61.752 60.615 1.137 RESID 33 (T): CB 71.796 71.796 71.623 0.173 RESID 33 (T): H 8.667 8.667 8.225 0.442 RESID 34 (C): HA 5.129 5.129 5.250 -0.121 RESID 34 (C): CA 56.349 56.349 59.178 -2.829 RESID 34 (C): CB 42.033 42.033 25.905 16.128 RESID 34 (C): H 8.253 8.253 8.653 -0.400 RESID 35 (Y): HA 4.856 4.856 4.809 0.047 RESID 35 (Y): CA 56.725 56.725 56.065 0.660 RESID 35 (Y): CB 42.482 42.482 42.749 -0.267 RESID 35 (Y): H 9.299 9.299 9.032 0.267 RESID 36 (Y): HA 4.827 4.827 5.443 -0.616 RESID 36 (Y): CA 58.241 58.241 57.999 0.242 RESID 36 (Y): CB 39.095 39.095 39.798 -0.703 RESID 36 (Y): H 8.548 8.548 8.862 -0.314 N HA C CA CB H RESID 4 (A): ----- -0.148 ----- 0.164 2.210 0.097 RESID 5 (F): ----- -0.201 ----- 0.431 -0.548 0.290 RESID 6 (E): ----- -0.376 ----- -0.228 -1.848 -0.314 RESID 7 (G): ----- ----- ----- -0.031 ----- 0.861 RESID 8 (E): ----- -0.069 ----- 0.226 2.366 0.110 RESID 9 (S): ----- -0.488 ----- 2.719 -0.368 -0.038 RESID 10 (C): ----- 0.580 ----- -4.232 20.569 -0.430 RESID 11 (N): ----- 0.259 ----- 0.511 2.699 0.226 RESID 12 (V): ----- -0.229 ----- 1.273 0.380 0.011 RESID 13 (Q): ----- 0.049 ----- -3.388 0.543 0.070 RESID 14 (F): ----- 0.138 ----- 0.520 2.056 1.346 RESID 15 (Y): ----- -0.357 ----- 2.262 -1.653 1.070 RESID 16 (P): ----- -0.220 ----- 0.276 -1.466 ----- RESID 17 (C): ----- 0.162 ----- -2.304 12.322 -0.122 RESID 18 (C): ----- -0.167 ----- -4.203 13.088 0.954 RESID 19 (P): ----- -0.032 ----- 0.088 -0.325 ----- RESID 20 (G): ----- ----- ----- 0.635 ----- -0.190 RESID 21 (L): ----- 0.188 ----- -1.175 0.707 -0.447 RESID 22 (G): ----- ----- ----- 2.006 ----- 0.450 RESID 23 (L): ----- -0.743 ----- -2.514 -1.254 -0.153 RESID 24 (T): ----- -0.261 ----- 0.128 -0.934 0.280 RESID 25 (C): ----- -0.523 ----- -3.276 13.105 -0.735 RESID 26 (I): ----- 0.110 ----- -2.228 0.077 -0.237 RESID 27 (P): ----- 0.129 ----- 0.995 1.413 ----- RESID 28 (G): ----- ----- ----- 1.988 ----- -0.470 RESID 29 (N): ----- 0.056 ----- -0.882 -0.103 0.131 RESID 30 (P): ----- -0.238 ----- -0.058 2.128 ----- RESID 31 (D): ----- 0.974 ----- -1.347 -3.678 0.132 RESID 32 (G): ----- ----- ----- 1.901 ----- 0.077 RESID 33 (T): ----- -0.274 ----- 1.137 0.173 0.442 RESID 34 (C): ----- -0.121 ----- -2.829 16.128 -0.400 RESID 35 (Y): ----- 0.047 ----- 0.660 -0.267 0.267 RESID 36 (Y): ----- -0.616 ----- 0.242 -0.703 -0.314 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 39 Average Difference: 0.096 +/- 0.415 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: 1.854 ppm Count: 34 Average Difference: 0.334 +/- 1.851 ppm DATA CS_STAT_INFO CB RMS: 7.000 ppm Count: 29 Average Difference: -3.122 +/- 6.376 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 30 Average Difference: -0.095 +/- 0.482 ppm