For BMRB entry 19657: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 119.555 0.248 RESID 2 (K): HA 5.249 5.249 4.810 0.439 RESID 2 (K): C 172.912 172.912 175.272 -2.360 RESID 2 (K): CA 52.189 52.189 54.983 -2.793 RESID 2 (K): CB 31.708 31.708 32.898 -1.190 RESID 2 (K): H 8.180 8.180 7.512 0.668 RESID 3 (Y): N 122.744 122.744 125.003 -2.259 RESID 3 (Y): HA 4.796 4.796 4.764 0.032 RESID 3 (Y): C 172.523 172.523 175.148 -2.625 RESID 3 (Y): CA 53.741 53.741 57.134 -3.393 RESID 3 (Y): CB 39.690 39.690 40.625 -0.935 RESID 3 (Y): H 8.951 8.951 8.078 0.873 RESID 4 (T): N 117.010 117.010 118.945 -1.935 RESID 4 (T): HA 5.012 5.012 4.675 0.337 RESID 4 (T): C 171.489 171.489 173.980 -2.491 RESID 4 (T): CA 58.808 58.808 60.535 -1.727 RESID 4 (T): CB 67.837 67.837 70.059 -2.222 RESID 4 (T): H 8.870 8.870 8.683 0.187 RESID 5 (G): N 115.340 115.340 114.785 0.555 RESID 5 (G): C 171.505 171.505 172.116 -0.611 RESID 5 (G): CA 42.066 42.066 44.730 -2.663 RESID 5 (G): H 9.116 9.116 8.058 1.058 RESID 6 (K): N 121.120 121.120 119.602 1.518 RESID 6 (K): HA 5.389 5.389 5.281 0.108 RESID 6 (K): C 174.162 174.162 175.765 -1.603 RESID 6 (K): CA 51.644 51.644 54.810 -3.166 RESID 6 (K): CB 34.997 34.997 35.912 -0.915 RESID 6 (K): H 8.408 8.408 8.289 0.119 RESID 7 (C): N 122.530 122.530 119.333 3.197 RESID 7 (C): HA 6.332 6.332 5.660 0.672 RESID 7 (C): C 169.635 169.635 173.694 -4.059 RESID 7 (C): CA 50.410 50.410 55.710 -5.300 RESID 7 (C): CB 42.645 42.645 31.498 11.147 RESID 7 (C): H 9.795 9.795 8.704 1.091 RESID 8 (T): N 112.909 112.909 113.684 -0.775 RESID 8 (T): HA 4.690 4.690 4.845 -0.155 RESID 8 (T): C 172.048 172.048 175.271 -3.223 RESID 8 (T): CA 57.291 57.291 60.502 -3.211 RESID 8 (T): CB 68.608 68.608 72.002 -3.394 RESID 8 (T): H 8.630 8.630 8.064 0.566 RESID 9 (K): N 127.151 127.151 122.305 4.846 RESID 9 (K): HA 3.558 3.558 4.333 -0.775 RESID 9 (K): C 176.697 176.697 176.923 -0.226 RESID 9 (K): CA 57.196 57.196 58.319 -1.123 RESID 9 (K): CB 31.079 31.079 31.771 -0.692 RESID 9 (K): H 8.916 8.916 8.589 0.327 RESID 10 (S): N 116.323 116.323 115.642 0.681 RESID 10 (S): C 176.174 176.174 175.367 0.807 RESID 10 (S): CA 59.045 59.045 60.608 -1.563 RESID 10 (S): H 9.391 9.391 8.318 1.073 RESID 11 (K): N 116.908 116.908 119.466 -2.558 RESID 11 (K): HA 4.151 4.151 4.388 -0.237 RESID 11 (K): C 173.027 173.027 176.285 -3.258 RESID 11 (K): CA 53.362 53.362 56.150 -2.788 RESID 11 (K): CB 30.550 30.550 32.518 -1.968 RESID 11 (K): H 7.079 7.079 8.204 -1.125 RESID 12 (N): N 120.313 120.313 117.098 3.215 RESID 12 (N): HA 4.585 4.585 4.506 0.079 RESID 12 (N): C 171.411 171.411 173.282 -1.871 RESID 12 (N): CA 50.874 50.874 54.126 -3.252 RESID 12 (N): CB 34.483 34.483 37.641 -3.158 RESID 12 (N): H 7.589 7.589 8.057 -0.468 RESID 13 (E): N 114.653 114.653 116.986 -2.333 RESID 13 (E): HA 4.874 4.874 4.809 0.065 RESID 13 (E): C 170.929 170.929 174.508 -3.579 RESID 13 (E): CA 52.029 52.029 54.728 -2.699 RESID 13 (E): CB 33.773 33.773 33.334 0.439 RESID 13 (E): H 7.237 7.237 7.854 -0.617 RESID 14 (C): N 123.273 123.273 124.249 -0.976 RESID 14 (C): HA 4.632 4.632 4.950 -0.318 RESID 14 (C): C 168.900 168.900 173.394 -4.494 RESID 14 (C): CA 51.114 51.114 57.139 -6.024 RESID 14 (C): CB 39.542 39.542 30.591 8.951 RESID 14 (C): H 9.637 9.637 9.135 0.502 RESID 15 (K): N 111.712 111.712 124.440 -12.728 RESID 15 (K): HA 4.928 4.928 5.403 -0.475 RESID 15 (K): C 172.655 172.655 174.598 -1.943 RESID 15 (K): CA 51.435 51.435 55.468 -4.032 RESID 15 (K): CB 31.472 31.472 35.594 -4.122 RESID 15 (K): H 8.620 8.620 8.560 0.060 RESID 16 (Y): N 126.641 126.641 123.043 3.598 RESID 16 (Y): HA 4.905 4.905 5.039 -0.134 RESID 16 (Y): C 168.924 168.924 173.132 -4.208 RESID 16 (Y): CA 52.093 52.093 55.387 -3.294 RESID 16 (Y): CB 38.479 38.479 41.718 -3.239 RESID 16 (Y): H 8.993 8.993 9.293 -0.300 RESID 17 (K): N 120.730 120.730 121.356 -0.626 RESID 17 (K): HA 4.414 4.414 4.844 -0.430 RESID 17 (K): C 173.386 173.386 175.647 -2.261 RESID 17 (K): CA 51.694 51.694 54.886 -3.192 RESID 17 (K): CB 30.894 30.894 34.374 -3.480 RESID 17 (K): H 8.414 8.414 8.633 -0.219 RESID 18 (N): N 122.104 122.104 121.308 0.796 RESID 18 (N): HA 4.096 4.096 3.939 0.157 RESID 18 (N): C 173.990 173.990 176.109 -2.119 RESID 18 (N): CA 48.158 48.158 51.726 -3.568 RESID 18 (N): CB 35.143 35.143 39.457 -4.314 RESID 18 (N): H 7.729 7.729 7.656 0.073 RESID 19 (D): N 117.316 117.316 120.536 -3.220 RESID 19 (D): HA 4.373 4.373 4.556 -0.183 RESID 19 (D): C 173.929 173.929 176.892 -2.963 RESID 19 (D): CA 54.265 54.265 56.484 -2.219 RESID 19 (D): CB 37.359 37.359 40.531 -3.172 RESID 19 (D): H 8.231 8.231 8.685 -0.454 RESID 20 (A): N 120.814 120.814 120.827 -0.013 RESID 20 (A): HA 4.395 4.395 4.302 0.093 RESID 20 (A): C 174.854 174.854 178.215 -3.361 RESID 20 (A): CA 48.765 48.765 52.446 -3.681 RESID 20 (A): CB 16.013 16.013 18.999 -2.986 RESID 20 (A): H 7.413 7.413 7.971 -0.558 RESID 21 (G): N 126.585 126.585 105.715 20.870 RESID 21 (G): C 171.015 171.015 173.669 -2.654 RESID 21 (G): CA 42.827 42.827 45.276 -2.449 RESID 21 (G): H 8.162 8.162 7.872 0.290 RESID 22 (K): N 120.322 120.322 120.434 -0.112 RESID 22 (K): HA 4.317 4.317 4.400 -0.083 RESID 22 (K): C 174.076 174.076 175.101 -1.025 RESID 22 (K): CA 51.436 51.436 54.873 -3.437 RESID 22 (K): CB 30.576 30.576 33.734 -3.158 RESID 22 (K): H 7.676 7.676 7.778 -0.102 RESID 23 (D): N 126.455 126.455 120.909 5.546 RESID 23 (D): HA 4.262 4.262 4.564 -0.302 RESID 23 (D): C 172.391 172.391 175.618 -3.227 RESID 23 (D): CA 52.973 52.973 53.343 -0.370 RESID 23 (D): CB 38.123 38.123 41.040 -2.917 RESID 23 (D): H 8.619 8.619 8.401 0.218 RESID 24 (T): N 122.762 122.762 119.331 3.431 RESID 24 (T): HA 4.009 4.009 4.397 -0.388 RESID 24 (T): C 167.562 167.562 172.812 -5.250 RESID 24 (T): CA 59.223 59.223 61.586 -2.363 RESID 24 (T): CB 67.985 67.985 70.374 -2.389 RESID 24 (T): H 8.773 8.773 8.630 0.143 RESID 25 (F): N 122.224 122.224 124.293 -2.069 RESID 25 (F): HA 5.382 5.382 5.512 -0.130 RESID 25 (F): C 172.781 172.781 174.180 -1.399 RESID 25 (F): CA 53.597 53.597 55.399 -1.802 RESID 25 (F): CB 39.245 39.245 40.857 -1.612 RESID 25 (F): H 8.314 8.314 7.662 0.652 RESID 26 (I): N 123.050 123.050 124.453 -1.403 RESID 26 (I): HA 4.616 4.616 4.595 0.021 RESID 26 (I): C 170.373 170.373 174.219 -3.846 RESID 26 (I): CA 56.844 56.844 59.334 -2.490 RESID 26 (I): CB 39.475 39.475 42.849 -3.374 RESID 26 (I): H 9.093 9.093 9.043 0.050 RESID 27 (K): N 126.928 126.928 125.110 1.818 RESID 27 (K): HA 4.191 4.191 4.249 -0.058 RESID 27 (K): C 174.551 174.551 175.928 -1.377 RESID 27 (K): CA 55.166 55.166 57.441 -2.275 RESID 27 (K): CB 29.580 29.580 32.585 -3.005 RESID 27 (K): H 8.309 8.309 8.303 0.006 RESID 28 (C): N 119.357 119.357 121.904 -2.547 RESID 28 (C): HA 4.572 4.572 4.970 -0.398 RESID 28 (C): C 169.287 169.287 172.932 -3.645 RESID 28 (C): CA 52.541 52.541 57.150 -4.609 RESID 28 (C): CB 38.587 38.587 28.764 9.823 RESID 28 (C): H 8.414 8.414 8.600 -0.186 RESID 30 (K): N 116.481 116.481 120.539 -4.058 RESID 30 (K): HA 3.956 3.956 4.336 -0.380 RESID 30 (K): C 173.819 173.819 176.095 -2.276 RESID 30 (K): CA 53.497 53.497 55.995 -2.498 RESID 30 (K): CB 30.090 30.090 32.319 -2.229 RESID 30 (K): H 8.004 8.004 8.437 -0.433 RESID 31 (F): N 116.963 116.963 118.726 -1.763 RESID 31 (F): HA 4.477 4.477 4.496 -0.019 RESID 31 (F): C 173.518 173.518 177.409 -3.891 RESID 31 (F): CA 54.044 54.044 58.556 -4.512 RESID 31 (F): CB 37.643 37.643 40.412 -2.769 RESID 31 (F): H 6.424 6.424 7.804 -1.380 RESID 32 (D): N 121.612 121.612 122.818 -1.206 RESID 32 (D): HA 4.136 4.136 4.411 -0.275 RESID 32 (D): C 173.688 173.688 177.215 -3.527 RESID 32 (D): CA 54.793 54.793 56.818 -2.025 RESID 32 (D): CB 37.892 37.892 40.955 -3.063 RESID 32 (D): H 8.800 8.800 8.899 -0.099 RESID 33 (N): N 113.168 113.168 116.568 -3.400 RESID 33 (N): HA 4.563 4.563 4.633 -0.070 RESID 33 (N): C 172.656 172.656 175.166 -2.510 RESID 33 (N): CA 51.362 51.362 54.111 -2.749 RESID 33 (N): CB 34.754 34.754 38.937 -4.183 RESID 33 (N): H 8.455 8.455 8.370 0.085 RESID 34 (K): N 117.622 117.622 118.580 -0.958 RESID 34 (K): HA 4.864 4.864 4.566 0.298 RESID 34 (K): C 171.666 171.666 173.832 -2.166 RESID 34 (K): CA 52.148 52.148 56.237 -4.089 RESID 34 (K): CB 32.813 32.813 35.397 -2.583 RESID 34 (K): H 7.676 7.676 7.790 -0.114 RESID 35 (K): N 116.880 116.880 118.514 -1.634 RESID 35 (K): HA 4.499 4.499 4.725 -0.226 RESID 35 (K): C 172.133 172.133 174.555 -2.422 RESID 35 (K): CA 52.155 52.155 54.983 -2.828 RESID 35 (K): CB 30.775 30.775 35.295 -4.520 RESID 35 (K): H 6.927 6.927 7.908 -0.981 RESID 36 (C): N 117.678 117.678 120.209 -2.531 RESID 36 (C): HA 4.687 4.687 4.827 -0.140 RESID 36 (C): C 174.909 174.909 176.570 -1.661 RESID 36 (C): CA 53.356 53.356 59.220 -5.864 RESID 36 (C): CB 38.703 38.703 26.543 12.160 RESID 36 (C): H 8.572 8.572 8.664 -0.092 RESID 37 (T): N 121.872 121.872 116.850 5.022 RESID 37 (T): HA 4.219 4.219 4.351 -0.132 RESID 37 (T): C 172.565 172.565 174.203 -1.638 RESID 37 (T): CA 60.478 60.478 63.295 -2.817 RESID 37 (T): CB 68.235 68.235 69.404 -1.169 RESID 37 (T): H 10.105 10.105 8.764 1.341 RESID 38 (K): N 122.020 122.020 120.334 1.686 RESID 38 (K): HA 4.155 4.155 4.588 -0.433 RESID 38 (K): C 170.713 170.713 174.582 -3.869 RESID 38 (K): CA 53.865 53.865 54.538 -0.673 RESID 38 (K): CB 32.499 32.499 36.130 -3.631 RESID 38 (K): H 7.258 7.258 7.432 -0.174 RESID 39 (D): N 124.776 124.776 120.071 4.705 RESID 39 (D): HA 4.577 4.577 4.645 -0.068 RESID 39 (D): C 175.068 175.068 176.408 -1.340 RESID 39 (D): CA 54.033 54.033 54.333 -0.300 RESID 39 (D): CB 37.454 37.454 41.267 -3.813 RESID 39 (D): H 8.783 8.783 8.303 0.480 RESID 40 (N): N 114.764 114.764 116.526 -1.762 RESID 40 (N): HA 4.262 4.262 4.341 -0.079 RESID 40 (N): C 171.530 171.530 174.871 -3.341 RESID 40 (N): CA 52.975 52.975 54.449 -1.474 RESID 40 (N): CB 34.180 34.180 38.365 -4.185 RESID 40 (N): H 9.467 9.467 8.608 0.859 RESID 41 (N): N 120.183 120.183 116.772 3.411 RESID 41 (N): HA 4.675 4.675 4.609 0.066 RESID 41 (N): C 171.964 171.964 174.695 -2.731 RESID 41 (N): CA 49.368 49.368 54.625 -5.257 RESID 41 (N): CB 36.398 36.398 39.404 -3.006 RESID 41 (N): H 7.729 7.729 8.286 -0.557 RESID 42 (K): N 119.700 119.700 117.779 1.921 RESID 42 (K): HA 4.355 4.355 5.122 -0.767 RESID 42 (K): CA 54.550 54.550 55.139 -0.589 RESID 42 (K): CB 30.627 30.627 35.903 -5.276 RESID 42 (K): H 8.496 8.496 8.638 -0.142 RESID 43 (C): N 113.920 113.920 119.674 -5.754 RESID 43 (C): HA 5.344 5.344 5.587 -0.243 RESID 43 (C): C 169.725 169.725 173.165 -3.440 RESID 43 (C): CA 50.891 50.891 55.900 -5.009 RESID 43 (C): H 7.542 7.542 9.342 -1.800 RESID 44 (T): N 113.141 113.141 114.052 -0.911 RESID 44 (T): HA 5.229 5.229 5.174 0.055 RESID 44 (T): C 169.993 169.993 173.408 -3.415 RESID 44 (T): CA 57.308 57.308 60.620 -3.312 RESID 44 (T): CB 69.607 69.607 71.599 -1.992 RESID 44 (T): H 8.987 8.987 8.802 0.185 RESID 45 (V): N 121.909 121.909 122.164 -0.255 RESID 45 (V): HA 4.487 4.487 4.759 -0.272 RESID 45 (V): C 171.182 171.182 173.772 -2.590 RESID 45 (V): CA 58.069 58.069 61.325 -3.256 RESID 45 (V): CB 33.384 33.384 34.923 -1.539 RESID 45 (V): H 8.571 8.571 7.990 0.581 RESID 46 (D): N 126.446 126.446 125.832 0.614 RESID 46 (D): HA 5.327 5.327 5.438 -0.111 RESID 46 (D): C 175.630 175.630 176.552 -0.922 RESID 46 (D): CA 49.255 49.255 53.044 -3.788 RESID 46 (D): CB 40.051 40.051 45.072 -5.021 RESID 46 (D): H 8.566 8.566 8.650 -0.084 RESID 47 (T): N 114.273 114.273 119.400 -5.127 RESID 47 (T): HA 4.185 4.185 4.359 -0.174 RESID 47 (T): C 173.322 173.322 175.230 -1.908 RESID 47 (T): CA 60.559 60.559 64.288 -3.729 RESID 47 (T): CB 66.582 66.582 69.123 -2.541 RESID 47 (T): H 9.087 9.087 8.991 0.096 RESID 48 (Y): N 123.848 123.848 121.613 2.235 RESID 48 (Y): HA 4.393 4.393 4.322 0.071 RESID 48 (Y): C 173.776 173.776 176.328 -2.552 RESID 48 (Y): CA 57.619 57.619 60.989 -3.370 RESID 48 (Y): CB 35.817 35.817 38.898 -3.081 RESID 48 (Y): H 8.818 8.818 8.311 0.507 RESID 49 (N): N 113.642 113.642 114.244 -0.602 RESID 49 (N): HA 4.465 4.465 4.687 -0.222 RESID 49 (N): C 172.356 172.356 174.681 -2.325 RESID 49 (N): CA 49.231 49.231 52.797 -3.566 RESID 49 (N): CB 34.484 34.484 38.416 -3.932 RESID 49 (N): H 7.460 7.460 8.211 -0.751 RESID 50 (N): N 117.167 117.167 117.212 -0.045 RESID 50 (N): HA 4.190 4.190 4.421 -0.231 RESID 50 (N): C 170.581 170.581 173.384 -2.803 RESID 50 (N): CA 51.663 51.663 54.222 -2.559 RESID 50 (N): CB 34.202 34.202 37.366 -3.164 RESID 50 (N): H 7.886 7.886 7.821 0.065 RESID 51 (A): N 121.083 121.083 120.735 0.348 RESID 51 (A): HA 4.432 4.432 4.617 -0.185 RESID 51 (A): C 174.002 174.002 175.605 -1.603 RESID 51 (A): CA 49.603 49.603 51.543 -1.940 RESID 51 (A): CB 17.688 17.688 21.495 -3.807 RESID 51 (A): H 7.843 7.843 7.449 0.394 RESID 52 (V): N 125.592 125.592 121.861 3.731 RESID 52 (V): HA 4.899 4.899 4.971 -0.072 RESID 52 (V): C 171.449 171.449 174.546 -3.097 RESID 52 (V): CA 57.894 57.894 61.029 -3.135 RESID 52 (V): CB 32.369 32.369 35.784 -3.415 RESID 52 (V): H 8.241 8.241 8.281 -0.040 RESID 53 (D): N 125.731 125.731 125.135 0.596 RESID 53 (D): HA 4.923 4.923 4.953 -0.030 RESID 53 (D): C 172.314 172.314 174.131 -1.817 RESID 53 (D): CA 50.331 50.331 53.596 -3.265 RESID 53 (D): CB 40.762 40.762 44.256 -3.494 RESID 53 (D): H 8.613 8.613 8.520 0.093 RESID 54 (C): N 122.864 122.864 122.664 0.200 RESID 54 (C): HA 4.634 4.634 4.605 0.029 RESID 54 (C): C 167.690 167.690 174.733 -7.043 RESID 54 (C): CA 51.047 51.047 58.035 -6.988 RESID 54 (C): CB 41.549 41.549 29.828 11.721 RESID 54 (C): H 8.627 8.627 8.812 -0.185 N HA C CA CB H RESID 3 (Y): -2.259 0.032 -2.625 -3.393 -0.935 0.873 RESID 4 (T): -1.935 0.337 -2.491 -1.727 -2.222 0.187 RESID 5 (G): 0.555 ----- -0.611 -2.663 ----- 1.058 RESID 6 (K): 1.518 0.108 -1.603 -3.166 -0.915 0.119 RESID 7 (C): 3.197 0.672 -4.059 -5.300 11.147 1.091 RESID 8 (T): -0.775 -0.155 -3.223 -3.211 -3.394 0.566 RESID 9 (K): 4.846 -0.775 -0.226 -1.123 -0.692 0.327 RESID 10 (S): 0.681 ----- 0.807 -1.563 ----- 1.073 RESID 11 (K): -2.558 -0.237 -3.258 -2.788 -1.968 -1.125 RESID 12 (N): 3.215 0.079 -1.871 -3.252 -3.158 -0.468 RESID 13 (E): -2.333 0.065 -3.579 -2.699 0.439 -0.617 RESID 14 (C): -0.976 -0.318 -4.494 -6.024 8.951 0.502 RESID 15 (K): -12.728 -0.475 -1.943 -4.032 -4.122 0.060 RESID 16 (Y): 3.598 -0.134 -4.208 -3.294 -3.239 -0.300 RESID 17 (K): -0.626 -0.430 -2.261 -3.192 -3.480 -0.219 RESID 18 (N): 0.796 0.157 -2.119 -3.568 -4.314 0.073 RESID 19 (D): -3.220 -0.183 -2.963 -2.219 -3.172 -0.454 RESID 20 (A): -0.013 0.093 -3.361 -3.681 -2.986 -0.558 RESID 21 (G): 20.870 ----- -2.654 -2.449 ----- 0.290 RESID 22 (K): -0.112 -0.083 -1.025 -3.437 -3.158 -0.102 RESID 23 (D): 5.546 -0.302 -3.227 -0.370 -2.917 0.218 RESID 24 (T): 3.431 -0.388 -5.250 -2.363 -2.389 0.143 RESID 25 (F): -2.069 -0.130 -1.399 -1.802 -1.612 0.652 RESID 26 (I): -1.403 0.021 -3.846 -2.490 -3.374 0.050 RESID 27 (K): 1.818 -0.058 -1.377 -2.275 -3.005 0.006 RESID 28 (C): -2.547 -0.398 -3.645 -4.609 9.823 -0.186 RESID 30 (K): -4.058 -0.380 -2.276 -2.498 -2.229 -0.433 RESID 31 (F): -1.763 -0.019 -3.891 -4.512 -2.769 -1.380 RESID 32 (D): -1.206 -0.275 -3.527 -2.025 -3.063 -0.099 RESID 33 (N): -3.400 -0.070 -2.510 -2.749 -4.183 0.085 RESID 34 (K): -0.958 0.298 -2.166 -4.089 -2.583 -0.114 RESID 35 (K): -1.634 -0.226 -2.422 -2.828 -4.520 -0.981 RESID 36 (C): -2.531 -0.140 -1.661 -5.864 12.160 -0.092 RESID 37 (T): 5.022 -0.132 -1.638 -2.817 -1.169 1.341 RESID 38 (K): 1.686 -0.433 -3.869 -0.673 -3.631 -0.174 RESID 39 (D): 4.705 -0.068 -1.340 -0.300 -3.813 0.480 RESID 40 (N): -1.762 -0.079 -3.341 -1.474 -4.185 0.859 RESID 41 (N): 3.411 0.066 -2.731 -5.257 -3.006 -0.557 RESID 42 (K): 1.921 -0.767 ----- -0.589 -5.276 -0.142 RESID 43 (C): -5.754 -0.243 -3.440 -5.009 ----- -1.800 RESID 44 (T): -0.911 0.055 -3.415 -3.312 -1.992 0.185 RESID 45 (V): -0.255 -0.272 -2.590 -3.256 -1.539 0.581 RESID 46 (D): 0.614 -0.111 -0.922 -3.788 -5.021 -0.084 RESID 47 (T): -5.127 -0.174 -1.908 -3.729 -2.541 0.096 RESID 48 (Y): 2.235 0.071 -2.552 -3.370 -3.081 0.507 RESID 49 (N): -0.602 -0.222 -2.325 -3.566 -3.932 -0.751 RESID 50 (N): -0.045 -0.231 -2.803 -2.559 -3.164 0.065 RESID 51 (A): 0.348 -0.185 -1.603 -1.940 -3.807 0.394 RESID 52 (V): 3.731 -0.072 -3.097 -3.135 -3.415 -0.040 RESID 53 (D): 0.596 -0.030 -1.817 -3.265 -3.494 0.093 RESID 54 (C): 0.200 0.029 -7.043 -6.988 11.721 -0.185 DATA CS_STAT_INFO N RMS: 4.256 ppm Count: 52 Average Difference: -0.216 +/- 4.292 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 53 Average Difference: 0.112 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 2.922 ppm Count: 51 Average Difference: 2.623 +/- 1.301 ppm DATA CS_STAT_INFO CA RMS: 3.357 ppm Count: 52 Average Difference: 3.059 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 4.578 ppm Count: 48 Average Difference: 1.467 +/- 4.383 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 52 Average Difference: -0.034 +/- 0.616 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 118.514 1.289 RESID 2 (K): HA 5.249 5.249 5.565 -0.316 RESID 2 (K): C 172.912 172.912 175.134 -2.222 RESID 2 (K): CA 52.189 52.189 54.645 -2.456 RESID 2 (K): CB 31.708 31.708 35.133 -3.425 RESID 2 (K): H 8.180 8.180 7.423 0.757 RESID 3 (Y): N 122.744 122.744 119.543 3.201 RESID 3 (Y): HA 4.796 4.796 4.696 0.100 RESID 3 (Y): C 172.523 172.523 174.978 -2.455 RESID 3 (Y): CA 53.741 53.741 57.498 -3.757 RESID 3 (Y): CB 39.690 39.690 41.723 -2.033 RESID 3 (Y): H 8.951 8.951 8.554 0.397 RESID 4 (T): N 117.010 117.010 119.350 -2.340 RESID 4 (T): HA 5.012 5.012 4.684 0.328 RESID 4 (T): C 171.489 171.489 174.261 -2.772 RESID 4 (T): CA 58.808 58.808 61.435 -2.627 RESID 4 (T): CB 67.837 67.837 69.582 -1.745 RESID 4 (T): H 8.870 8.870 8.553 0.317 RESID 5 (G): N 115.340 115.340 112.052 3.288 RESID 5 (G): C 171.505 171.505 171.965 -0.460 RESID 5 (G): CA 42.066 42.066 44.628 -2.562 RESID 5 (G): H 9.116 9.116 7.975 1.141 RESID 6 (K): N 121.120 121.120 119.320 1.800 RESID 6 (K): HA 5.389 5.389 5.251 0.138 RESID 6 (K): C 174.162 174.162 175.701 -1.539 RESID 6 (K): CA 51.644 51.644 54.790 -3.146 RESID 6 (K): CB 34.997 34.997 36.086 -1.089 RESID 6 (K): H 8.408 8.408 8.032 0.376 RESID 7 (C): N 122.530 122.530 118.814 3.716 RESID 7 (C): HA 6.332 6.332 5.625 0.707 RESID 7 (C): C 169.635 169.635 173.861 -4.226 RESID 7 (C): CA 50.410 50.410 55.674 -5.264 RESID 7 (C): CB 42.645 42.645 31.460 11.185 RESID 7 (C): H 9.795 9.795 8.664 1.131 RESID 8 (T): N 112.909 112.909 114.472 -1.563 RESID 8 (T): HA 4.690 4.690 4.781 -0.091 RESID 8 (T): C 172.048 172.048 175.381 -3.333 RESID 8 (T): CA 57.291 57.291 60.173 -2.882 RESID 8 (T): CB 68.608 68.608 71.625 -3.017 RESID 8 (T): H 8.630 8.630 8.094 0.536 RESID 9 (K): N 127.151 127.151 122.369 4.782 RESID 9 (K): HA 3.558 3.558 4.153 -0.595 RESID 9 (K): C 176.697 176.697 176.682 0.015 RESID 9 (K): CA 57.196 57.196 58.334 -1.138 RESID 9 (K): CB 31.079 31.079 31.827 -0.748 RESID 9 (K): H 8.916 8.916 8.575 0.341 RESID 10 (S): N 116.323 116.323 115.196 1.127 RESID 10 (S): C 176.174 176.174 175.302 0.872 RESID 10 (S): CA 59.045 59.045 60.461 -1.416 RESID 10 (S): H 9.391 9.391 8.172 1.219 RESID 11 (K): N 116.908 116.908 120.683 -3.775 RESID 11 (K): HA 4.151 4.151 4.397 -0.246 RESID 11 (K): C 173.027 173.027 176.022 -2.995 RESID 11 (K): CA 53.362 53.362 55.840 -2.478 RESID 11 (K): CB 30.550 30.550 32.487 -1.937 RESID 11 (K): H 7.079 7.079 7.857 -0.778 RESID 12 (N): N 120.313 120.313 116.810 3.503 RESID 12 (N): HA 4.585 4.585 4.444 0.141 RESID 12 (N): C 171.411 171.411 173.168 -1.757 RESID 12 (N): CA 50.874 50.874 54.270 -3.396 RESID 12 (N): CB 34.483 34.483 37.550 -3.067 RESID 12 (N): H 7.589 7.589 8.128 -0.539 RESID 13 (E): N 114.653 114.653 114.138 0.515 RESID 13 (E): HA 4.874 4.874 4.915 -0.041 RESID 13 (E): C 170.929 170.929 174.587 -3.658 RESID 13 (E): CA 52.029 52.029 54.249 -2.220 RESID 13 (E): CB 33.773 33.773 33.292 0.481 RESID 13 (E): H 7.237 7.237 7.598 -0.361 RESID 14 (C): N 123.273 123.273 121.517 1.756 RESID 14 (C): HA 4.632 4.632 4.983 -0.351 RESID 14 (C): C 168.900 168.900 173.371 -4.471 RESID 14 (C): CA 51.114 51.114 57.532 -6.418 RESID 14 (C): CB 39.542 39.542 30.420 9.122 RESID 14 (C): H 9.637 9.637 9.034 0.603 RESID 15 (K): N 111.712 111.712 122.230 -10.518 RESID 15 (K): HA 4.928 4.928 5.265 -0.337 RESID 15 (K): C 172.655 172.655 174.687 -2.032 RESID 15 (K): CA 51.435 51.435 54.958 -3.523 RESID 15 (K): CB 31.472 31.472 34.212 -2.740 RESID 15 (K): H 8.620 8.620 8.344 0.276 RESID 16 (Y): N 126.641 126.641 119.848 6.793 RESID 16 (Y): HA 4.905 4.905 5.067 -0.162 RESID 16 (Y): C 168.924 168.924 174.121 -5.197 RESID 16 (Y): CA 52.093 52.093 54.747 -2.654 RESID 16 (Y): CB 38.479 38.479 41.685 -3.206 RESID 16 (Y): H 8.993 8.993 8.581 0.412 RESID 17 (K): N 120.730 120.730 122.201 -1.471 RESID 17 (K): HA 4.414 4.414 4.889 -0.475 RESID 17 (K): C 173.386 173.386 176.447 -3.061 RESID 17 (K): CA 51.694 51.694 55.181 -3.487 RESID 17 (K): CB 30.894 30.894 33.779 -2.885 RESID 17 (K): H 8.414 8.414 8.819 -0.405 RESID 18 (N): N 122.104 122.104 124.000 -1.896 RESID 18 (N): HA 4.096 4.096 4.491 -0.395 RESID 18 (N): C 173.990 173.990 176.803 -2.813 RESID 18 (N): CA 48.158 48.158 52.239 -4.082 RESID 18 (N): CB 35.143 35.143 39.036 -3.893 RESID 18 (N): H 7.729 7.729 8.276 -0.547 RESID 19 (D): N 117.316 117.316 119.016 -1.700 RESID 19 (D): HA 4.373 4.373 4.435 -0.062 RESID 19 (D): C 173.929 173.929 176.814 -2.885 RESID 19 (D): CA 54.265 54.265 56.837 -2.572 RESID 19 (D): CB 37.359 37.359 40.097 -2.738 RESID 19 (D): H 8.231 8.231 8.788 -0.557 RESID 20 (A): N 120.814 120.814 121.084 -0.270 RESID 20 (A): HA 4.395 4.395 4.282 0.113 RESID 20 (A): C 174.854 174.854 178.686 -3.832 RESID 20 (A): CA 48.765 48.765 52.164 -3.399 RESID 20 (A): CB 16.013 16.013 18.804 -2.791 RESID 20 (A): H 7.413 7.413 8.077 -0.664 RESID 21 (G): N 126.585 126.585 107.563 19.022 RESID 21 (G): C 171.015 171.015 174.351 -3.336 RESID 21 (G): CA 42.827 42.827 45.161 -2.334 RESID 21 (G): H 8.162 8.162 8.292 -0.130 RESID 22 (K): N 120.322 120.322 121.557 -1.235 RESID 22 (K): HA 4.317 4.317 4.345 -0.028 RESID 22 (K): C 174.076 174.076 175.010 -0.934 RESID 22 (K): CA 51.436 51.436 55.767 -4.331 RESID 22 (K): CB 30.576 30.576 33.343 -2.767 RESID 22 (K): H 7.676 7.676 7.664 0.012 RESID 23 (D): N 126.455 126.455 121.011 5.444 RESID 23 (D): HA 4.262 4.262 4.814 -0.552 RESID 23 (D): C 172.391 172.391 176.063 -3.672 RESID 23 (D): CA 52.973 52.973 53.479 -0.506 RESID 23 (D): CB 38.123 38.123 41.265 -3.142 RESID 23 (D): H 8.619 8.619 8.284 0.336 RESID 24 (T): N 122.762 122.762 119.410 3.352 RESID 24 (T): HA 4.009 4.009 4.475 -0.466 RESID 24 (T): C 167.562 167.562 172.790 -5.228 RESID 24 (T): CA 59.223 59.223 61.290 -2.067 RESID 24 (T): CB 67.985 67.985 70.913 -2.928 RESID 24 (T): H 8.773 8.773 8.686 0.087 RESID 25 (F): N 122.224 122.224 123.871 -1.647 RESID 25 (F): HA 5.382 5.382 5.441 -0.059 RESID 25 (F): C 172.781 172.781 174.088 -1.307 RESID 25 (F): CA 53.597 53.597 55.115 -1.518 RESID 25 (F): CB 39.245 39.245 41.140 -1.895 RESID 25 (F): H 8.314 8.314 7.689 0.625 RESID 26 (I): N 123.050 123.050 123.372 -0.322 RESID 26 (I): HA 4.616 4.616 4.527 0.089 RESID 26 (I): C 170.373 170.373 174.352 -3.979 RESID 26 (I): CA 56.844 56.844 59.642 -2.798 RESID 26 (I): CB 39.475 39.475 42.863 -3.388 RESID 26 (I): H 9.093 9.093 9.095 -0.002 RESID 27 (K): N 126.928 126.928 124.888 2.040 RESID 27 (K): HA 4.191 4.191 4.232 -0.041 RESID 27 (K): C 174.551 174.551 175.953 -1.402 RESID 27 (K): CA 55.166 55.166 57.348 -2.182 RESID 27 (K): CB 29.580 29.580 32.561 -2.981 RESID 27 (K): H 8.309 8.309 8.246 0.063 RESID 28 (C): N 119.357 119.357 122.664 -3.307 RESID 28 (C): HA 4.572 4.572 4.813 -0.241 RESID 28 (C): C 169.287 169.287 173.005 -3.718 RESID 28 (C): CA 52.541 52.541 56.887 -4.346 RESID 28 (C): CB 38.587 38.587 28.608 9.979 RESID 28 (C): H 8.414 8.414 8.529 -0.115 RESID 30 (K): N 116.481 116.481 119.752 -3.271 RESID 30 (K): HA 3.956 3.956 4.270 -0.314 RESID 30 (K): C 173.819 173.819 176.112 -2.293 RESID 30 (K): CA 53.497 53.497 56.434 -2.937 RESID 30 (K): CB 30.090 30.090 32.280 -2.190 RESID 30 (K): H 8.004 8.004 8.216 -0.212 RESID 31 (F): N 116.963 116.963 119.021 -2.058 RESID 31 (F): HA 4.477 4.477 4.537 -0.060 RESID 31 (F): C 173.518 173.518 177.458 -3.940 RESID 31 (F): CA 54.044 54.044 57.711 -3.667 RESID 31 (F): CB 37.643 37.643 39.888 -2.244 RESID 31 (F): H 6.424 6.424 7.633 -1.209 RESID 32 (D): N 121.612 121.612 122.835 -1.223 RESID 32 (D): HA 4.136 4.136 4.432 -0.296 RESID 32 (D): C 173.688 173.688 177.573 -3.885 RESID 32 (D): CA 54.793 54.793 57.038 -2.245 RESID 32 (D): CB 37.892 37.892 40.967 -3.075 RESID 32 (D): H 8.800 8.800 8.998 -0.198 RESID 33 (N): N 113.168 113.168 115.408 -2.240 RESID 33 (N): HA 4.563 4.563 4.574 -0.011 RESID 33 (N): C 172.656 172.656 175.655 -2.999 RESID 33 (N): CA 51.362 51.362 54.565 -3.203 RESID 33 (N): CB 34.754 34.754 39.004 -4.250 RESID 33 (N): H 8.455 8.455 8.294 0.161 RESID 34 (K): N 117.622 117.622 118.442 -0.820 RESID 34 (K): HA 4.864 4.864 4.536 0.328 RESID 34 (K): C 171.666 171.666 173.923 -2.257 RESID 34 (K): CA 52.148 52.148 55.942 -3.794 RESID 34 (K): CB 32.813 32.813 35.155 -2.342 RESID 34 (K): H 7.676 7.676 7.836 -0.160 RESID 35 (K): N 116.880 116.880 117.923 -1.043 RESID 35 (K): HA 4.499 4.499 4.713 -0.214 RESID 35 (K): C 172.133 172.133 174.513 -2.380 RESID 35 (K): CA 52.155 52.155 54.834 -2.679 RESID 35 (K): CB 30.775 30.775 35.509 -4.734 RESID 35 (K): H 6.927 6.927 7.935 -1.008 RESID 36 (C): N 117.678 117.678 119.945 -2.267 RESID 36 (C): HA 4.687 4.687 4.790 -0.103 RESID 36 (C): C 174.909 174.909 175.934 -1.025 RESID 36 (C): CA 53.356 53.356 59.040 -5.684 RESID 36 (C): CB 38.703 38.703 26.583 12.120 RESID 36 (C): H 8.572 8.572 8.858 -0.286 RESID 37 (T): N 121.872 121.872 121.509 0.363 RESID 37 (T): HA 4.219 4.219 4.382 -0.163 RESID 37 (T): C 172.565 172.565 174.292 -1.727 RESID 37 (T): CA 60.478 60.478 63.260 -2.781 RESID 37 (T): CB 68.235 68.235 69.264 -1.029 RESID 37 (T): H 10.105 10.105 8.809 1.296 RESID 38 (K): N 122.020 122.020 119.513 2.507 RESID 38 (K): HA 4.155 4.155 4.578 -0.423 RESID 38 (K): C 170.713 170.713 174.566 -3.853 RESID 38 (K): CA 53.865 53.865 54.496 -0.631 RESID 38 (K): CB 32.499 32.499 36.210 -3.711 RESID 38 (K): H 7.258 7.258 7.647 -0.389 RESID 39 (D): N 124.776 124.776 119.888 4.888 RESID 39 (D): HA 4.577 4.577 4.523 0.054 RESID 39 (D): C 175.068 175.068 176.609 -1.541 RESID 39 (D): CA 54.033 54.033 54.420 -0.387 RESID 39 (D): CB 37.454 37.454 41.320 -3.866 RESID 39 (D): H 8.783 8.783 8.350 0.433 RESID 40 (N): N 114.764 114.764 115.492 -0.728 RESID 40 (N): HA 4.262 4.262 4.270 -0.008 RESID 40 (N): C 171.530 171.530 174.637 -3.107 RESID 40 (N): CA 52.975 52.975 54.359 -1.384 RESID 40 (N): CB 34.180 34.180 38.211 -4.031 RESID 40 (N): H 9.467 9.467 8.430 1.037 RESID 41 (N): N 120.183 120.183 116.073 4.110 RESID 41 (N): HA 4.675 4.675 4.514 0.161 RESID 41 (N): C 171.964 171.964 175.012 -3.048 RESID 41 (N): CA 49.368 49.368 54.619 -5.251 RESID 41 (N): CB 36.398 36.398 39.639 -3.241 RESID 41 (N): H 7.729 7.729 7.831 -0.102 RESID 42 (K): N 119.700 119.700 117.805 1.895 RESID 42 (K): HA 4.355 4.355 5.186 -0.831 RESID 42 (K): CA 54.550 54.550 55.188 -0.638 RESID 42 (K): CB 30.627 30.627 36.082 -5.455 RESID 42 (K): H 8.496 8.496 8.338 0.158 RESID 43 (C): N 113.920 113.920 118.157 -4.237 RESID 43 (C): HA 5.344 5.344 5.448 -0.104 RESID 43 (C): C 169.725 169.725 174.021 -4.296 RESID 43 (C): CA 50.891 50.891 57.065 -6.174 RESID 43 (C): H 7.542 7.542 9.251 -1.709 RESID 44 (T): N 113.141 113.141 114.868 -1.727 RESID 44 (T): HA 5.229 5.229 5.112 0.117 RESID 44 (T): C 169.993 169.993 173.156 -3.163 RESID 44 (T): CA 57.308 57.308 61.282 -3.974 RESID 44 (T): CB 69.607 69.607 71.384 -1.777 RESID 44 (T): H 8.987 8.987 8.981 0.006 RESID 45 (V): N 121.909 121.909 123.522 -1.613 RESID 45 (V): HA 4.487 4.487 4.917 -0.430 RESID 45 (V): C 171.182 171.182 173.845 -2.663 RESID 45 (V): CA 58.069 58.069 60.860 -2.791 RESID 45 (V): CB 33.384 33.384 35.139 -1.756 RESID 45 (V): H 8.571 8.571 8.265 0.306 RESID 46 (D): N 126.446 126.446 126.970 -0.524 RESID 46 (D): HA 5.327 5.327 5.447 -0.120 RESID 46 (D): C 175.630 175.630 176.803 -1.173 RESID 46 (D): CA 49.255 49.255 53.071 -3.816 RESID 46 (D): CB 40.051 40.051 44.726 -4.675 RESID 46 (D): H 8.566 8.566 8.700 -0.134 RESID 47 (T): N 114.273 114.273 119.757 -5.484 RESID 47 (T): HA 4.185 4.185 4.292 -0.107 RESID 47 (T): C 173.322 173.322 175.292 -1.970 RESID 47 (T): CA 60.559 60.559 64.355 -3.796 RESID 47 (T): CB 66.582 66.582 69.408 -2.826 RESID 47 (T): H 9.087 9.087 8.925 0.162 RESID 48 (Y): N 123.848 123.848 122.206 1.642 RESID 48 (Y): HA 4.393 4.393 4.363 0.030 RESID 48 (Y): C 173.776 173.776 176.304 -2.528 RESID 48 (Y): CA 57.619 57.619 60.724 -3.105 RESID 48 (Y): CB 35.817 35.817 39.087 -3.269 RESID 48 (Y): H 8.818 8.818 7.962 0.856 RESID 49 (N): N 113.642 113.642 114.247 -0.605 RESID 49 (N): HA 4.465 4.465 4.543 -0.078 RESID 49 (N): C 172.356 172.356 174.648 -2.292 RESID 49 (N): CA 49.231 49.231 52.732 -3.501 RESID 49 (N): CB 34.484 34.484 38.752 -4.268 RESID 49 (N): H 7.460 7.460 8.136 -0.676 RESID 50 (N): N 117.167 117.167 117.353 -0.186 RESID 50 (N): HA 4.190 4.190 4.421 -0.231 RESID 50 (N): C 170.581 170.581 173.468 -2.887 RESID 50 (N): CA 51.663 51.663 54.276 -2.613 RESID 50 (N): CB 34.202 34.202 36.869 -2.667 RESID 50 (N): H 7.886 7.886 8.019 -0.133 RESID 51 (A): N 121.083 121.083 120.430 0.653 RESID 51 (A): HA 4.432 4.432 4.672 -0.240 RESID 51 (A): C 174.002 174.002 175.571 -1.569 RESID 51 (A): CA 49.603 49.603 51.392 -1.789 RESID 51 (A): CB 17.688 17.688 21.844 -4.156 RESID 51 (A): H 7.843 7.843 7.428 0.415 RESID 52 (V): N 125.592 125.592 121.204 4.388 RESID 52 (V): HA 4.899 4.899 5.130 -0.231 RESID 52 (V): C 171.449 171.449 175.133 -3.684 RESID 52 (V): CA 57.894 57.894 61.106 -3.212 RESID 52 (V): CB 32.369 32.369 35.475 -3.106 RESID 52 (V): H 8.241 8.241 8.368 -0.127 RESID 53 (D): N 125.731 125.731 126.728 -0.997 RESID 53 (D): HA 4.923 4.923 4.964 -0.041 RESID 53 (D): C 172.314 172.314 174.602 -2.288 RESID 53 (D): CA 50.331 50.331 53.468 -3.138 RESID 53 (D): CB 40.762 40.762 44.616 -3.854 RESID 53 (D): H 8.613 8.613 8.965 -0.352 RESID 54 (C): N 122.864 122.864 122.399 0.465 RESID 54 (C): HA 4.634 4.634 4.677 -0.043 RESID 54 (C): C 167.690 167.690 175.037 -7.347 RESID 54 (C): CA 51.047 51.047 58.105 -7.058 RESID 54 (C): CB 41.549 41.549 29.791 11.758 RESID 54 (C): H 8.627 8.627 8.816 -0.189 N HA C CA CB H RESID 3 (Y): 3.201 0.100 -2.455 -3.757 -2.033 0.397 RESID 4 (T): -2.340 0.328 -2.772 -2.627 -1.745 0.317 RESID 5 (G): 3.288 ----- -0.460 -2.562 ----- 1.141 RESID 6 (K): 1.800 0.138 -1.539 -3.146 -1.089 0.376 RESID 7 (C): 3.716 0.707 -4.226 -5.264 11.185 1.131 RESID 8 (T): -1.563 -0.091 -3.333 -2.882 -3.017 0.536 RESID 9 (K): 4.782 -0.595 0.015 -1.138 -0.748 0.341 RESID 10 (S): 1.127 ----- 0.872 -1.416 ----- 1.219 RESID 11 (K): -3.775 -0.246 -2.995 -2.478 -1.937 -0.778 RESID 12 (N): 3.503 0.141 -1.757 -3.396 -3.067 -0.539 RESID 13 (E): 0.515 -0.041 -3.658 -2.220 0.481 -0.361 RESID 14 (C): 1.756 -0.351 -4.471 -6.418 9.122 0.603 RESID 15 (K): -10.518 -0.337 -2.032 -3.523 -2.740 0.276 RESID 16 (Y): 6.793 -0.162 -5.197 -2.654 -3.206 0.412 RESID 17 (K): -1.471 -0.475 -3.061 -3.487 -2.885 -0.405 RESID 18 (N): -1.896 -0.395 -2.813 -4.082 -3.893 -0.547 RESID 19 (D): -1.700 -0.062 -2.885 -2.572 -2.738 -0.557 RESID 20 (A): -0.270 0.113 -3.832 -3.399 -2.791 -0.664 RESID 21 (G): 19.022 ----- -3.336 -2.334 ----- -0.130 RESID 22 (K): -1.235 -0.028 -0.934 -4.331 -2.767 0.012 RESID 23 (D): 5.444 -0.552 -3.672 -0.506 -3.142 0.336 RESID 24 (T): 3.352 -0.466 -5.228 -2.067 -2.928 0.087 RESID 25 (F): -1.647 -0.059 -1.307 -1.518 -1.895 0.625 RESID 26 (I): -0.322 0.089 -3.979 -2.798 -3.388 -0.002 RESID 27 (K): 2.040 -0.041 -1.402 -2.182 -2.981 0.063 RESID 28 (C): -3.307 -0.241 -3.718 -4.346 9.979 -0.115 RESID 30 (K): -3.271 -0.314 -2.293 -2.937 -2.190 -0.212 RESID 31 (F): -2.058 -0.060 -3.940 -3.667 -2.244 -1.209 RESID 32 (D): -1.223 -0.296 -3.885 -2.245 -3.075 -0.198 RESID 33 (N): -2.240 -0.011 -2.999 -3.203 -4.250 0.161 RESID 34 (K): -0.820 0.328 -2.257 -3.794 -2.342 -0.160 RESID 35 (K): -1.043 -0.214 -2.380 -2.679 -4.734 -1.008 RESID 36 (C): -2.267 -0.103 -1.025 -5.684 12.120 -0.286 RESID 37 (T): 0.363 -0.163 -1.727 -2.781 -1.029 1.296 RESID 38 (K): 2.507 -0.423 -3.853 -0.631 -3.711 -0.389 RESID 39 (D): 4.888 0.054 -1.541 -0.387 -3.866 0.433 RESID 40 (N): -0.728 -0.008 -3.107 -1.384 -4.031 1.037 RESID 41 (N): 4.110 0.161 -3.048 -5.251 -3.241 -0.102 RESID 42 (K): 1.895 -0.831 ----- -0.638 -5.455 0.158 RESID 43 (C): -4.237 -0.104 -4.296 -6.174 ----- -1.709 RESID 44 (T): -1.727 0.117 -3.163 -3.974 -1.777 0.006 RESID 45 (V): -1.613 -0.430 -2.663 -2.791 -1.756 0.306 RESID 46 (D): -0.524 -0.120 -1.173 -3.816 -4.675 -0.134 RESID 47 (T): -5.484 -0.107 -1.970 -3.796 -2.826 0.162 RESID 48 (Y): 1.642 0.030 -2.528 -3.105 -3.269 0.856 RESID 49 (N): -0.605 -0.078 -2.292 -3.501 -4.268 -0.676 RESID 50 (N): -0.186 -0.231 -2.887 -2.613 -2.667 -0.133 RESID 51 (A): 0.653 -0.240 -1.569 -1.789 -4.156 0.415 RESID 52 (V): 4.388 -0.231 -3.684 -3.212 -3.106 -0.127 RESID 53 (D): -0.997 -0.041 -2.288 -3.138 -3.854 -0.352 RESID 54 (C): 0.465 -0.043 -7.347 -7.058 11.758 -0.189 DATA CS_STAT_INFO N RMS: 4.036 ppm Count: 52 Average Difference: -0.451 +/- 4.049 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 53 Average Difference: 0.126 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 3.086 ppm Count: 51 Average Difference: 2.751 +/- 1.413 ppm DATA CS_STAT_INFO CA RMS: 3.390 ppm Count: 52 Average Difference: 3.073 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 4.583 ppm Count: 48 Average Difference: 1.464 +/- 4.389 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 52 Average Difference: -0.048 +/- 0.613 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 119.399 0.404 RESID 2 (K): HA 5.249 5.249 4.441 0.808 RESID 2 (K): C 172.912 172.912 175.171 -2.259 RESID 2 (K): CA 52.189 52.189 55.401 -3.212 RESID 2 (K): CB 31.708 31.708 32.361 -0.653 RESID 2 (K): H 8.180 8.180 7.425 0.755 RESID 3 (Y): N 122.744 122.744 124.981 -2.237 RESID 3 (Y): HA 4.796 4.796 4.764 0.032 RESID 3 (Y): C 172.523 172.523 175.162 -2.639 RESID 3 (Y): CA 53.741 53.741 57.135 -3.394 RESID 3 (Y): CB 39.690 39.690 40.428 -0.739 RESID 3 (Y): H 8.951 8.951 7.950 1.001 RESID 4 (T): N 117.010 117.010 119.438 -2.428 RESID 4 (T): HA 5.012 5.012 4.730 0.282 RESID 4 (T): C 171.489 171.489 173.638 -2.149 RESID 4 (T): CA 58.808 58.808 60.579 -1.771 RESID 4 (T): CB 67.837 67.837 70.030 -2.193 RESID 4 (T): H 8.870 8.870 8.715 0.155 RESID 5 (G): N 115.340 115.340 114.273 1.067 RESID 5 (G): C 171.505 171.505 172.056 -0.551 RESID 5 (G): CA 42.066 42.066 44.793 -2.727 RESID 5 (G): H 9.116 9.116 8.104 1.012 RESID 6 (K): N 121.120 121.120 119.927 1.193 RESID 6 (K): HA 5.389 5.389 5.200 0.189 RESID 6 (K): C 174.162 174.162 175.815 -1.653 RESID 6 (K): CA 51.644 51.644 54.889 -3.245 RESID 6 (K): CB 34.997 34.997 35.987 -0.990 RESID 6 (K): H 8.408 8.408 8.180 0.228 RESID 7 (C): N 122.530 122.530 119.224 3.306 RESID 7 (C): HA 6.332 6.332 5.700 0.632 RESID 7 (C): C 169.635 169.635 173.893 -4.258 RESID 7 (C): CA 50.410 50.410 55.727 -5.317 RESID 7 (C): CB 42.645 42.645 31.600 11.045 RESID 7 (C): H 9.795 9.795 7.885 1.910 RESID 8 (T): N 112.909 112.909 113.421 -0.512 RESID 8 (T): HA 4.690 4.690 4.679 0.011 RESID 8 (T): C 172.048 172.048 174.754 -2.706 RESID 8 (T): CA 57.291 57.291 59.807 -2.516 RESID 8 (T): CB 68.608 68.608 71.043 -2.435 RESID 8 (T): H 8.630 8.630 8.065 0.565 RESID 9 (K): N 127.151 127.151 123.036 4.115 RESID 9 (K): HA 3.558 3.558 4.117 -0.559 RESID 9 (K): C 176.697 176.697 177.110 -0.413 RESID 9 (K): CA 57.196 57.196 58.482 -1.286 RESID 9 (K): CB 31.079 31.079 32.353 -1.274 RESID 9 (K): H 8.916 8.916 8.442 0.474 RESID 10 (S): N 116.323 116.323 116.307 0.016 RESID 10 (S): C 176.174 176.174 175.112 1.062 RESID 10 (S): CA 59.045 59.045 60.674 -1.629 RESID 10 (S): H 9.391 9.391 7.701 1.690 RESID 11 (K): N 116.908 116.908 117.984 -1.076 RESID 11 (K): HA 4.151 4.151 4.424 -0.273 RESID 11 (K): C 173.027 173.027 176.283 -3.256 RESID 11 (K): CA 53.362 53.362 56.106 -2.744 RESID 11 (K): CB 30.550 30.550 32.742 -2.192 RESID 11 (K): H 7.079 7.079 8.377 -1.298 RESID 12 (N): N 120.313 120.313 117.007 3.306 RESID 12 (N): HA 4.585 4.585 4.508 0.077 RESID 12 (N): C 171.411 171.411 173.244 -1.833 RESID 12 (N): CA 50.874 50.874 54.372 -3.498 RESID 12 (N): CB 34.483 34.483 37.794 -3.311 RESID 12 (N): H 7.589 7.589 7.998 -0.409 RESID 13 (E): N 114.653 114.653 117.093 -2.440 RESID 13 (E): HA 4.874 4.874 4.705 0.169 RESID 13 (E): C 170.929 170.929 174.547 -3.618 RESID 13 (E): CA 52.029 52.029 54.654 -2.625 RESID 13 (E): CB 33.773 33.773 32.843 0.930 RESID 13 (E): H 7.237 7.237 7.762 -0.525 RESID 14 (C): N 123.273 123.273 124.059 -0.786 RESID 14 (C): HA 4.632 4.632 4.855 -0.223 RESID 14 (C): C 168.900 168.900 173.477 -4.577 RESID 14 (C): CA 51.114 51.114 57.574 -6.460 RESID 14 (C): CB 39.542 39.542 30.261 9.281 RESID 14 (C): H 9.637 9.637 8.922 0.715 RESID 15 (K): N 111.712 111.712 123.936 -12.224 RESID 15 (K): HA 4.928 4.928 5.342 -0.414 RESID 15 (K): C 172.655 172.655 174.527 -1.872 RESID 15 (K): CA 51.435 51.435 55.441 -4.006 RESID 15 (K): CB 31.472 31.472 35.474 -4.002 RESID 15 (K): H 8.620 8.620 8.468 0.152 RESID 16 (Y): N 126.641 126.641 122.558 4.083 RESID 16 (Y): HA 4.905 4.905 5.017 -0.112 RESID 16 (Y): C 168.924 168.924 173.313 -4.389 RESID 16 (Y): CA 52.093 52.093 55.447 -3.354 RESID 16 (Y): CB 38.479 38.479 41.623 -3.144 RESID 16 (Y): H 8.993 8.993 9.147 -0.154 RESID 17 (K): N 120.730 120.730 121.852 -1.122 RESID 17 (K): HA 4.414 4.414 4.737 -0.323 RESID 17 (K): C 173.386 173.386 176.423 -3.037 RESID 17 (K): CA 51.694 51.694 55.154 -3.460 RESID 17 (K): CB 30.894 30.894 33.821 -2.927 RESID 17 (K): H 8.414 8.414 8.743 -0.329 RESID 18 (N): N 122.104 122.104 123.601 -1.497 RESID 18 (N): HA 4.096 4.096 3.915 0.181 RESID 18 (N): C 173.990 173.990 176.408 -2.418 RESID 18 (N): CA 48.158 48.158 52.472 -4.314 RESID 18 (N): CB 35.143 35.143 39.053 -3.910 RESID 18 (N): H 7.729 7.729 7.999 -0.270 RESID 19 (D): N 117.316 117.316 119.522 -2.206 RESID 19 (D): HA 4.373 4.373 4.556 -0.183 RESID 19 (D): C 173.929 173.929 176.818 -2.889 RESID 19 (D): CA 54.265 54.265 56.968 -2.703 RESID 19 (D): CB 37.359 37.359 40.584 -3.225 RESID 19 (D): H 8.231 8.231 8.790 -0.559 RESID 20 (A): N 120.814 120.814 120.119 0.695 RESID 20 (A): HA 4.395 4.395 4.274 0.121 RESID 20 (A): C 174.854 174.854 178.282 -3.428 RESID 20 (A): CA 48.765 48.765 52.285 -3.520 RESID 20 (A): CB 16.013 16.013 19.260 -3.247 RESID 20 (A): H 7.413 7.413 8.471 -1.058 RESID 21 (G): N 126.585 126.585 105.673 20.912 RESID 21 (G): C 171.015 171.015 173.804 -2.789 RESID 21 (G): CA 42.827 42.827 45.191 -2.364 RESID 21 (G): H 8.162 8.162 7.952 0.210 RESID 22 (K): N 120.322 120.322 121.371 -1.049 RESID 22 (K): HA 4.317 4.317 4.287 0.030 RESID 22 (K): C 174.076 174.076 175.892 -1.816 RESID 22 (K): CA 51.436 51.436 55.913 -4.477 RESID 22 (K): CB 30.576 30.576 32.786 -2.210 RESID 22 (K): H 7.676 7.676 7.742 -0.066 RESID 23 (D): N 126.455 126.455 122.762 3.693 RESID 23 (D): HA 4.262 4.262 4.398 -0.136 RESID 23 (D): C 172.391 172.391 175.769 -3.378 RESID 23 (D): CA 52.973 52.973 54.240 -1.267 RESID 23 (D): CB 38.123 38.123 40.596 -2.473 RESID 23 (D): H 8.619 8.619 8.481 0.138 RESID 24 (T): N 122.762 122.762 119.737 3.025 RESID 24 (T): HA 4.009 4.009 4.392 -0.383 RESID 24 (T): C 167.562 167.562 172.783 -5.221 RESID 24 (T): CA 59.223 59.223 61.403 -2.180 RESID 24 (T): CB 67.985 67.985 70.598 -2.613 RESID 24 (T): H 8.773 8.773 8.587 0.186 RESID 25 (F): N 122.224 122.224 124.866 -2.642 RESID 25 (F): HA 5.382 5.382 5.482 -0.100 RESID 25 (F): C 172.781 172.781 174.220 -1.439 RESID 25 (F): CA 53.597 53.597 55.450 -1.853 RESID 25 (F): CB 39.245 39.245 40.735 -1.490 RESID 25 (F): H 8.314 8.314 7.722 0.592 RESID 26 (I): N 123.050 123.050 124.400 -1.350 RESID 26 (I): HA 4.616 4.616 4.585 0.031 RESID 26 (I): C 170.373 170.373 174.327 -3.954 RESID 26 (I): CA 56.844 56.844 59.349 -2.505 RESID 26 (I): CB 39.475 39.475 42.711 -3.236 RESID 26 (I): H 9.093 9.093 9.042 0.051 RESID 27 (K): N 126.928 126.928 124.433 2.495 RESID 27 (K): HA 4.191 4.191 4.291 -0.100 RESID 27 (K): C 174.551 174.551 175.629 -1.078 RESID 27 (K): CA 55.166 55.166 56.299 -1.133 RESID 27 (K): CB 29.580 29.580 32.286 -2.706 RESID 27 (K): H 8.309 8.309 8.267 0.042 RESID 28 (C): N 119.357 119.357 122.576 -3.219 RESID 28 (C): HA 4.572 4.572 4.894 -0.322 RESID 28 (C): C 169.287 169.287 173.036 -3.749 RESID 28 (C): CA 52.541 52.541 57.261 -4.720 RESID 28 (C): CB 38.587 38.587 28.009 10.578 RESID 28 (C): H 8.414 8.414 8.422 -0.008 RESID 30 (K): N 116.481 116.481 120.050 -3.569 RESID 30 (K): HA 3.956 3.956 4.365 -0.409 RESID 30 (K): C 173.819 173.819 176.280 -2.461 RESID 30 (K): CA 53.497 53.497 56.498 -3.001 RESID 30 (K): CB 30.090 30.090 32.445 -2.355 RESID 30 (K): H 8.004 8.004 8.519 -0.515 RESID 31 (F): N 116.963 116.963 119.370 -2.407 RESID 31 (F): HA 4.477 4.477 4.526 -0.049 RESID 31 (F): C 173.518 173.518 177.321 -3.803 RESID 31 (F): CA 54.044 54.044 58.425 -4.381 RESID 31 (F): CB 37.643 37.643 40.156 -2.513 RESID 31 (F): H 6.424 6.424 7.899 -1.475 RESID 32 (D): N 121.612 121.612 123.250 -1.638 RESID 32 (D): HA 4.136 4.136 4.388 -0.252 RESID 32 (D): C 173.688 173.688 178.111 -4.423 RESID 32 (D): CA 54.793 54.793 57.319 -2.526 RESID 32 (D): CB 37.892 37.892 40.908 -3.016 RESID 32 (D): H 8.800 8.800 8.833 -0.033 RESID 33 (N): N 113.168 113.168 116.596 -3.428 RESID 33 (N): HA 4.563 4.563 4.681 -0.118 RESID 33 (N): C 172.656 172.656 175.132 -2.476 RESID 33 (N): CA 51.362 51.362 54.536 -3.174 RESID 33 (N): CB 34.754 34.754 39.101 -4.347 RESID 33 (N): H 8.455 8.455 8.573 -0.118 RESID 34 (K): N 117.622 117.622 117.834 -0.212 RESID 34 (K): HA 4.864 4.864 4.519 0.345 RESID 34 (K): C 171.666 171.666 173.920 -2.254 RESID 34 (K): CA 52.148 52.148 56.312 -4.164 RESID 34 (K): CB 32.813 32.813 34.979 -2.166 RESID 34 (K): H 7.676 7.676 7.770 -0.094 RESID 35 (K): N 116.880 116.880 117.583 -0.703 RESID 35 (K): HA 4.499 4.499 4.841 -0.342 RESID 35 (K): C 172.133 172.133 173.974 -1.841 RESID 35 (K): CA 52.155 52.155 54.823 -2.668 RESID 35 (K): CB 30.775 30.775 35.707 -4.932 RESID 35 (K): H 6.927 6.927 7.800 -0.873 RESID 36 (C): N 117.678 117.678 119.305 -1.627 RESID 36 (C): HA 4.687 4.687 4.840 -0.153 RESID 36 (C): C 174.909 174.909 176.641 -1.732 RESID 36 (C): CA 53.356 53.356 58.833 -5.477 RESID 36 (C): CB 38.703 38.703 26.552 12.151 RESID 36 (C): H 8.572 8.572 8.708 -0.136 RESID 37 (T): N 121.872 121.872 116.933 4.939 RESID 37 (T): HA 4.219 4.219 4.362 -0.143 RESID 37 (T): C 172.565 172.565 174.064 -1.499 RESID 37 (T): CA 60.478 60.478 63.104 -2.626 RESID 37 (T): CB 68.235 68.235 69.763 -1.528 RESID 37 (T): H 10.105 10.105 8.605 1.500 RESID 38 (K): N 122.020 122.020 119.650 2.370 RESID 38 (K): HA 4.155 4.155 4.526 -0.371 RESID 38 (K): C 170.713 170.713 174.369 -3.656 RESID 38 (K): CA 53.865 53.865 54.714 -0.849 RESID 38 (K): CB 32.499 32.499 36.324 -3.825 RESID 38 (K): H 7.258 7.258 7.706 -0.448 RESID 39 (D): N 124.776 124.776 121.186 3.590 RESID 39 (D): HA 4.577 4.577 4.631 -0.054 RESID 39 (D): C 175.068 175.068 176.801 -1.733 RESID 39 (D): CA 54.033 54.033 55.246 -1.213 RESID 39 (D): CB 37.454 37.454 41.215 -3.760 RESID 39 (D): H 8.783 8.783 8.451 0.332 RESID 40 (N): N 114.764 114.764 115.857 -1.093 RESID 40 (N): HA 4.262 4.262 4.314 -0.052 RESID 40 (N): C 171.530 171.530 174.740 -3.210 RESID 40 (N): CA 52.975 52.975 54.287 -1.312 RESID 40 (N): CB 34.180 34.180 38.219 -4.039 RESID 40 (N): H 9.467 9.467 8.441 1.026 RESID 41 (N): N 120.183 120.183 116.204 3.979 RESID 41 (N): HA 4.675 4.675 4.518 0.157 RESID 41 (N): C 171.964 171.964 175.001 -3.037 RESID 41 (N): CA 49.368 49.368 54.617 -5.249 RESID 41 (N): CB 36.398 36.398 39.717 -3.319 RESID 41 (N): H 7.729 7.729 7.915 -0.186 RESID 42 (K): N 119.700 119.700 117.910 1.790 RESID 42 (K): HA 4.355 4.355 5.021 -0.666 RESID 42 (K): CA 54.550 54.550 55.066 -0.516 RESID 42 (K): CB 30.627 30.627 35.475 -4.848 RESID 42 (K): H 8.496 8.496 8.192 0.304 RESID 43 (C): N 113.920 113.920 119.838 -5.918 RESID 43 (C): HA 5.344 5.344 5.663 -0.319 RESID 43 (C): C 169.725 169.725 173.352 -3.627 RESID 43 (C): CA 50.891 50.891 55.516 -4.625 RESID 43 (C): H 7.542 7.542 9.320 -1.778 RESID 44 (T): N 113.141 113.141 113.352 -0.211 RESID 44 (T): HA 5.229 5.229 5.159 0.070 RESID 44 (T): C 169.993 169.993 173.524 -3.531 RESID 44 (T): CA 57.308 57.308 61.103 -3.795 RESID 44 (T): CB 69.607 69.607 71.801 -2.194 RESID 44 (T): H 8.987 8.987 8.623 0.364 RESID 45 (V): N 121.909 121.909 121.979 -0.070 RESID 45 (V): HA 4.487 4.487 4.619 -0.132 RESID 45 (V): C 171.182 171.182 173.447 -2.265 RESID 45 (V): CA 58.069 58.069 61.308 -3.239 RESID 45 (V): CB 33.384 33.384 34.989 -1.605 RESID 45 (V): H 8.571 8.571 8.089 0.482 RESID 46 (D): N 126.446 126.446 125.927 0.519 RESID 46 (D): HA 5.327 5.327 5.421 -0.094 RESID 46 (D): C 175.630 175.630 176.631 -1.001 RESID 46 (D): CA 49.255 49.255 52.179 -2.924 RESID 46 (D): CB 40.051 40.051 45.034 -4.983 RESID 46 (D): H 8.566 8.566 8.254 0.312 RESID 47 (T): N 114.273 114.273 119.358 -5.085 RESID 47 (T): HA 4.185 4.185 4.330 -0.145 RESID 47 (T): C 173.322 173.322 175.595 -2.273 RESID 47 (T): CA 60.559 60.559 64.202 -3.643 RESID 47 (T): CB 66.582 66.582 69.399 -2.817 RESID 47 (T): H 9.087 9.087 8.789 0.298 RESID 48 (Y): N 123.848 123.848 121.413 2.435 RESID 48 (Y): HA 4.393 4.393 4.387 0.006 RESID 48 (Y): C 173.776 173.776 177.120 -3.344 RESID 48 (Y): CA 57.619 57.619 61.486 -3.867 RESID 48 (Y): CB 35.817 35.817 39.184 -3.367 RESID 48 (Y): H 8.818 8.818 8.442 0.376 RESID 49 (N): N 113.642 113.642 114.805 -1.163 RESID 49 (N): HA 4.465 4.465 4.849 -0.384 RESID 49 (N): C 172.356 172.356 174.315 -1.959 RESID 49 (N): CA 49.231 49.231 53.372 -4.141 RESID 49 (N): CB 34.484 34.484 39.161 -4.677 RESID 49 (N): H 7.460 7.460 8.155 -0.695 RESID 50 (N): N 117.167 117.167 115.509 1.658 RESID 50 (N): HA 4.190 4.190 4.430 -0.240 RESID 50 (N): C 170.581 170.581 173.490 -2.909 RESID 50 (N): CA 51.663 51.663 54.367 -2.704 RESID 50 (N): CB 34.202 34.202 37.309 -3.107 RESID 50 (N): H 7.886 7.886 7.890 -0.004 RESID 51 (A): N 121.083 121.083 120.648 0.435 RESID 51 (A): HA 4.432 4.432 4.569 -0.137 RESID 51 (A): C 174.002 174.002 176.085 -2.083 RESID 51 (A): CA 49.603 49.603 51.385 -1.782 RESID 51 (A): CB 17.688 17.688 20.450 -2.762 RESID 51 (A): H 7.843 7.843 7.594 0.249 RESID 52 (V): N 125.592 125.592 119.002 6.590 RESID 52 (V): HA 4.899 4.899 5.196 -0.297 RESID 52 (V): C 171.449 171.449 174.740 -3.291 RESID 52 (V): CA 57.894 57.894 59.978 -2.084 RESID 52 (V): CB 32.369 32.369 34.143 -1.774 RESID 52 (V): H 8.241 8.241 8.363 -0.122 RESID 53 (D): N 125.731 125.731 125.469 0.262 RESID 53 (D): HA 4.923 4.923 4.967 -0.044 RESID 53 (D): C 172.314 172.314 174.021 -1.707 RESID 53 (D): CA 50.331 50.331 53.761 -3.430 RESID 53 (D): CB 40.762 40.762 44.024 -3.262 RESID 53 (D): H 8.613 8.613 8.542 0.071 RESID 54 (C): N 122.864 122.864 123.582 -0.718 RESID 54 (C): HA 4.634 4.634 4.636 -0.002 RESID 54 (C): C 167.690 167.690 173.435 -5.745 RESID 54 (C): CA 51.047 51.047 58.275 -7.228 RESID 54 (C): CB 41.549 41.549 29.780 11.769 RESID 54 (C): H 8.627 8.627 8.813 -0.186 N HA C CA CB H RESID 3 (Y): -2.237 0.032 -2.639 -3.394 -0.739 1.001 RESID 4 (T): -2.428 0.282 -2.149 -1.771 -2.193 0.155 RESID 5 (G): 1.067 ----- -0.551 -2.727 ----- 1.012 RESID 6 (K): 1.193 0.189 -1.653 -3.245 -0.990 0.228 RESID 7 (C): 3.306 0.632 -4.258 -5.317 11.045 1.910 RESID 8 (T): -0.512 0.011 -2.706 -2.516 -2.435 0.565 RESID 9 (K): 4.115 -0.559 -0.413 -1.286 -1.274 0.474 RESID 10 (S): 0.016 ----- 1.062 -1.629 ----- 1.690 RESID 11 (K): -1.076 -0.273 -3.256 -2.744 -2.192 -1.298 RESID 12 (N): 3.306 0.077 -1.833 -3.498 -3.311 -0.409 RESID 13 (E): -2.440 0.169 -3.618 -2.625 0.930 -0.525 RESID 14 (C): -0.786 -0.223 -4.577 -6.460 9.281 0.715 RESID 15 (K): -12.224 -0.414 -1.872 -4.006 -4.002 0.152 RESID 16 (Y): 4.083 -0.112 -4.389 -3.354 -3.144 -0.154 RESID 17 (K): -1.122 -0.323 -3.037 -3.460 -2.927 -0.329 RESID 18 (N): -1.497 0.181 -2.418 -4.314 -3.910 -0.270 RESID 19 (D): -2.206 -0.183 -2.889 -2.703 -3.225 -0.559 RESID 20 (A): 0.695 0.121 -3.428 -3.520 -3.247 -1.058 RESID 21 (G): 20.912 ----- -2.789 -2.364 ----- 0.210 RESID 22 (K): -1.049 0.030 -1.816 -4.477 -2.210 -0.066 RESID 23 (D): 3.693 -0.136 -3.378 -1.267 -2.473 0.138 RESID 24 (T): 3.025 -0.383 -5.221 -2.180 -2.613 0.186 RESID 25 (F): -2.642 -0.100 -1.439 -1.853 -1.490 0.592 RESID 26 (I): -1.350 0.031 -3.954 -2.505 -3.236 0.051 RESID 27 (K): 2.495 -0.100 -1.078 -1.133 -2.706 0.042 RESID 28 (C): -3.219 -0.322 -3.749 -4.720 10.578 -0.008 RESID 30 (K): -3.569 -0.409 -2.461 -3.001 -2.355 -0.515 RESID 31 (F): -2.407 -0.049 -3.803 -4.381 -2.513 -1.475 RESID 32 (D): -1.638 -0.252 -4.423 -2.526 -3.016 -0.033 RESID 33 (N): -3.428 -0.118 -2.476 -3.174 -4.347 -0.118 RESID 34 (K): -0.212 0.345 -2.254 -4.164 -2.166 -0.094 RESID 35 (K): -0.703 -0.342 -1.841 -2.668 -4.932 -0.873 RESID 36 (C): -1.627 -0.153 -1.732 -5.477 12.151 -0.136 RESID 37 (T): 4.939 -0.143 -1.499 -2.626 -1.528 1.500 RESID 38 (K): 2.370 -0.371 -3.656 -0.849 -3.825 -0.448 RESID 39 (D): 3.590 -0.054 -1.733 -1.213 -3.760 0.332 RESID 40 (N): -1.093 -0.052 -3.210 -1.312 -4.039 1.026 RESID 41 (N): 3.979 0.157 -3.037 -5.249 -3.319 -0.186 RESID 42 (K): 1.790 -0.666 ----- -0.516 -4.848 0.304 RESID 43 (C): -5.918 -0.319 -3.627 -4.625 ----- -1.778 RESID 44 (T): -0.211 0.070 -3.531 -3.795 -2.194 0.364 RESID 45 (V): -0.070 -0.132 -2.265 -3.239 -1.605 0.482 RESID 46 (D): 0.519 -0.094 -1.001 -2.924 -4.983 0.312 RESID 47 (T): -5.085 -0.145 -2.273 -3.643 -2.817 0.298 RESID 48 (Y): 2.435 0.006 -3.344 -3.867 -3.367 0.376 RESID 49 (N): -1.163 -0.384 -1.959 -4.141 -4.677 -0.695 RESID 50 (N): 1.658 -0.240 -2.909 -2.704 -3.107 -0.004 RESID 51 (A): 0.435 -0.137 -2.083 -1.782 -2.762 0.249 RESID 52 (V): 6.590 -0.297 -3.291 -2.084 -1.774 -0.122 RESID 53 (D): 0.262 -0.044 -1.707 -3.430 -3.262 0.071 RESID 54 (C): -0.718 -0.002 -5.745 -7.228 11.769 -0.186 DATA CS_STAT_INFO N RMS: 4.244 ppm Count: 52 Average Difference: -0.274 +/- 4.277 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 53 Average Difference: 0.095 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 2.945 ppm Count: 51 Average Difference: 2.670 +/- 1.256 ppm DATA CS_STAT_INFO CA RMS: 3.425 ppm Count: 52 Average Difference: 3.133 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 4.566 ppm Count: 48 Average Difference: 1.342 +/- 4.411 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 52 Average Difference: -0.074 +/- 0.709 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 118.316 1.487 RESID 2 (K): HA 5.249 5.249 5.034 0.215 RESID 2 (K): C 172.912 172.912 175.249 -2.337 RESID 2 (K): CA 52.189 52.189 55.043 -2.854 RESID 2 (K): CB 31.708 31.708 33.973 -2.265 RESID 2 (K): H 8.180 8.180 7.449 0.731 RESID 3 (Y): N 122.744 122.744 119.460 3.284 RESID 3 (Y): HA 4.796 4.796 4.752 0.044 RESID 3 (Y): C 172.523 172.523 174.820 -2.297 RESID 3 (Y): CA 53.741 53.741 57.082 -3.341 RESID 3 (Y): CB 39.690 39.690 41.836 -2.146 RESID 3 (Y): H 8.951 8.951 8.689 0.262 RESID 4 (T): N 117.010 117.010 120.329 -3.319 RESID 4 (T): HA 5.012 5.012 4.624 0.388 RESID 4 (T): C 171.489 171.489 174.357 -2.868 RESID 4 (T): CA 58.808 58.808 61.834 -3.026 RESID 4 (T): CB 67.837 67.837 69.641 -1.804 RESID 4 (T): H 8.870 8.870 8.545 0.325 RESID 5 (G): N 115.340 115.340 112.845 2.495 RESID 5 (G): C 171.505 171.505 172.166 -0.661 RESID 5 (G): CA 42.066 42.066 44.487 -2.421 RESID 5 (G): H 9.116 9.116 7.918 1.198 RESID 6 (K): N 121.120 121.120 119.386 1.734 RESID 6 (K): HA 5.389 5.389 5.277 0.112 RESID 6 (K): C 174.162 174.162 175.754 -1.592 RESID 6 (K): CA 51.644 51.644 54.820 -3.176 RESID 6 (K): CB 34.997 34.997 36.072 -1.075 RESID 6 (K): H 8.408 8.408 8.213 0.195 RESID 7 (C): N 122.530 122.530 118.718 3.812 RESID 7 (C): HA 6.332 6.332 5.656 0.676 RESID 7 (C): C 169.635 169.635 173.704 -4.069 RESID 7 (C): CA 50.410 50.410 55.731 -5.321 RESID 7 (C): CB 42.645 42.645 31.560 11.085 RESID 7 (C): H 9.795 9.795 8.671 1.124 RESID 8 (T): N 112.909 112.909 113.849 -0.940 RESID 8 (T): HA 4.690 4.690 4.821 -0.131 RESID 8 (T): C 172.048 172.048 175.241 -3.193 RESID 8 (T): CA 57.291 57.291 60.589 -3.298 RESID 8 (T): CB 68.608 68.608 71.882 -3.274 RESID 8 (T): H 8.630 8.630 8.065 0.565 RESID 9 (K): N 127.151 127.151 122.839 4.312 RESID 9 (K): HA 3.558 3.558 4.313 -0.755 RESID 9 (K): C 176.697 176.697 176.726 -0.029 RESID 9 (K): CA 57.196 57.196 58.191 -0.995 RESID 9 (K): CB 31.079 31.079 31.780 -0.701 RESID 9 (K): H 8.916 8.916 8.595 0.321 RESID 10 (S): N 116.323 116.323 115.595 0.728 RESID 10 (S): C 176.174 176.174 175.353 0.821 RESID 10 (S): CA 59.045 59.045 60.439 -1.394 RESID 10 (S): H 9.391 9.391 8.230 1.161 RESID 11 (K): N 116.908 116.908 120.329 -3.421 RESID 11 (K): HA 4.151 4.151 4.414 -0.263 RESID 11 (K): C 173.027 173.027 176.079 -3.052 RESID 11 (K): CA 53.362 53.362 55.920 -2.558 RESID 11 (K): CB 30.550 30.550 32.520 -1.970 RESID 11 (K): H 7.079 7.079 7.986 -0.907 RESID 12 (N): N 120.313 120.313 116.661 3.652 RESID 12 (N): HA 4.585 4.585 4.462 0.123 RESID 12 (N): C 171.411 171.411 173.166 -1.755 RESID 12 (N): CA 50.874 50.874 54.327 -3.453 RESID 12 (N): CB 34.483 34.483 37.600 -3.117 RESID 12 (N): H 7.589 7.589 8.160 -0.571 RESID 13 (E): N 114.653 114.653 114.408 0.245 RESID 13 (E): HA 4.874 4.874 4.921 -0.047 RESID 13 (E): C 170.929 170.929 174.641 -3.712 RESID 13 (E): CA 52.029 52.029 54.237 -2.208 RESID 13 (E): CB 33.773 33.773 33.260 0.513 RESID 13 (E): H 7.237 7.237 7.634 -0.397 RESID 14 (C): N 123.273 123.273 122.078 1.195 RESID 14 (C): HA 4.632 4.632 5.039 -0.407 RESID 14 (C): C 168.900 168.900 173.378 -4.478 RESID 14 (C): CA 51.114 51.114 57.479 -6.365 RESID 14 (C): CB 39.542 39.542 30.442 9.100 RESID 14 (C): H 9.637 9.637 9.103 0.534 RESID 15 (K): N 111.712 111.712 122.868 -11.156 RESID 15 (K): HA 4.928 4.928 5.408 -0.480 RESID 15 (K): C 172.655 172.655 174.686 -2.031 RESID 15 (K): CA 51.435 51.435 55.049 -3.614 RESID 15 (K): CB 31.472 31.472 34.209 -2.736 RESID 15 (K): H 8.620 8.620 8.606 0.014 RESID 16 (Y): N 126.641 126.641 119.890 6.751 RESID 16 (Y): HA 4.905 4.905 5.033 -0.128 RESID 16 (Y): C 168.924 168.924 173.780 -4.856 RESID 16 (Y): CA 52.093 52.093 55.499 -3.406 RESID 16 (Y): CB 38.479 38.479 41.913 -3.434 RESID 16 (Y): H 8.993 8.993 8.815 0.178 RESID 17 (K): N 120.730 120.730 121.852 -1.122 RESID 17 (K): HA 4.414 4.414 4.904 -0.490 RESID 17 (K): C 173.386 173.386 176.442 -3.056 RESID 17 (K): CA 51.694 51.694 55.132 -3.438 RESID 17 (K): CB 30.894 30.894 33.577 -2.683 RESID 17 (K): H 8.414 8.414 8.722 -0.308 RESID 18 (N): N 122.104 122.104 123.318 -1.214 RESID 18 (N): HA 4.096 4.096 3.938 0.158 RESID 18 (N): C 173.990 173.990 176.759 -2.769 RESID 18 (N): CA 48.158 48.158 52.167 -4.009 RESID 18 (N): CB 35.143 35.143 39.359 -4.216 RESID 18 (N): H 7.729 7.729 7.917 -0.188 RESID 19 (D): N 117.316 117.316 118.726 -1.410 RESID 19 (D): HA 4.373 4.373 4.411 -0.038 RESID 19 (D): C 173.929 173.929 176.627 -2.698 RESID 19 (D): CA 54.265 54.265 56.736 -2.471 RESID 19 (D): CB 37.359 37.359 39.979 -2.620 RESID 19 (D): H 8.231 8.231 8.530 -0.299 RESID 20 (A): N 120.814 120.814 121.373 -0.559 RESID 20 (A): HA 4.395 4.395 4.212 0.183 RESID 20 (A): C 174.854 174.854 178.428 -3.574 RESID 20 (A): CA 48.765 48.765 52.315 -3.550 RESID 20 (A): CB 16.013 16.013 19.222 -3.209 RESID 20 (A): H 7.413 7.413 8.519 -1.106 RESID 21 (G): N 126.585 126.585 105.267 21.318 RESID 21 (G): C 171.015 171.015 174.001 -2.986 RESID 21 (G): CA 42.827 42.827 45.050 -2.223 RESID 21 (G): H 8.162 8.162 7.853 0.309 RESID 22 (K): N 120.322 120.322 121.212 -0.890 RESID 22 (K): HA 4.317 4.317 4.316 0.001 RESID 22 (K): C 174.076 174.076 176.088 -2.012 RESID 22 (K): CA 51.436 51.436 55.865 -4.429 RESID 22 (K): CB 30.576 30.576 32.778 -2.201 RESID 22 (K): H 7.676 7.676 7.747 -0.071 RESID 23 (D): N 126.455 126.455 121.992 4.463 RESID 23 (D): HA 4.262 4.262 4.539 -0.277 RESID 23 (D): C 172.391 172.391 175.769 -3.378 RESID 23 (D): CA 52.973 52.973 53.823 -0.850 RESID 23 (D): CB 38.123 38.123 40.532 -2.409 RESID 23 (D): H 8.619 8.619 8.385 0.234 RESID 24 (T): N 122.762 122.762 118.890 3.872 RESID 24 (T): HA 4.009 4.009 4.459 -0.450 RESID 24 (T): C 167.562 167.562 172.890 -5.328 RESID 24 (T): CA 59.223 59.223 61.051 -1.828 RESID 24 (T): CB 67.985 67.985 71.044 -3.059 RESID 24 (T): H 8.773 8.773 8.472 0.301 RESID 25 (F): N 122.224 122.224 122.921 -0.697 RESID 25 (F): HA 5.382 5.382 5.637 -0.255 RESID 25 (F): C 172.781 172.781 174.029 -1.248 RESID 25 (F): CA 53.597 53.597 54.897 -1.300 RESID 25 (F): CB 39.245 39.245 41.359 -2.114 RESID 25 (F): H 8.314 8.314 7.804 0.510 RESID 26 (I): N 123.050 123.050 122.500 0.550 RESID 26 (I): HA 4.616 4.616 4.634 -0.018 RESID 26 (I): C 170.373 170.373 174.093 -3.720 RESID 26 (I): CA 56.844 56.844 59.608 -2.764 RESID 26 (I): CB 39.475 39.475 42.527 -3.052 RESID 26 (I): H 9.093 9.093 9.116 -0.023 RESID 27 (K): N 126.928 126.928 125.742 1.186 RESID 27 (K): HA 4.191 4.191 4.334 -0.143 RESID 27 (K): C 174.551 174.551 175.859 -1.308 RESID 27 (K): CA 55.166 55.166 56.895 -1.729 RESID 27 (K): CB 29.580 29.580 32.704 -3.124 RESID 27 (K): H 8.309 8.309 8.425 -0.116 RESID 28 (C): N 119.357 119.357 122.867 -3.510 RESID 28 (C): HA 4.572 4.572 4.845 -0.273 RESID 28 (C): C 169.287 169.287 173.007 -3.720 RESID 28 (C): CA 52.541 52.541 56.867 -4.326 RESID 28 (C): CB 38.587 38.587 28.648 9.939 RESID 28 (C): H 8.414 8.414 8.648 -0.234 RESID 30 (K): N 116.481 116.481 119.752 -3.271 RESID 30 (K): HA 3.956 3.956 4.346 -0.390 RESID 30 (K): C 173.819 173.819 176.344 -2.525 RESID 30 (K): CA 53.497 53.497 56.460 -2.963 RESID 30 (K): CB 30.090 30.090 32.284 -2.194 RESID 30 (K): H 8.004 8.004 8.494 -0.490 RESID 31 (F): N 116.963 116.963 118.635 -1.672 RESID 31 (F): HA 4.477 4.477 4.533 -0.056 RESID 31 (F): C 173.518 173.518 177.297 -3.779 RESID 31 (F): CA 54.044 54.044 58.405 -4.361 RESID 31 (F): CB 37.643 37.643 40.259 -2.616 RESID 31 (F): H 6.424 6.424 7.916 -1.492 RESID 32 (D): N 121.612 121.612 122.511 -0.899 RESID 32 (D): HA 4.136 4.136 4.414 -0.278 RESID 32 (D): C 173.688 173.688 176.640 -2.952 RESID 32 (D): CA 54.793 54.793 56.642 -1.849 RESID 32 (D): CB 37.892 37.892 40.891 -2.999 RESID 32 (D): H 8.800 8.800 8.836 -0.036 RESID 33 (N): N 113.168 113.168 117.035 -3.867 RESID 33 (N): HA 4.563 4.563 4.639 -0.076 RESID 33 (N): C 172.656 172.656 175.469 -2.813 RESID 33 (N): CA 51.362 51.362 54.360 -2.998 RESID 33 (N): CB 34.754 34.754 38.751 -3.997 RESID 33 (N): H 8.455 8.455 8.581 -0.126 RESID 34 (K): N 117.622 117.622 118.161 -0.539 RESID 34 (K): HA 4.864 4.864 4.608 0.256 RESID 34 (K): C 171.666 171.666 173.934 -2.268 RESID 34 (K): CA 52.148 52.148 56.314 -4.166 RESID 34 (K): CB 32.813 32.813 35.233 -2.420 RESID 34 (K): H 7.676 7.676 7.793 -0.117 RESID 35 (K): N 116.880 116.880 117.989 -1.109 RESID 35 (K): HA 4.499 4.499 4.719 -0.220 RESID 35 (K): C 172.133 172.133 174.605 -2.472 RESID 35 (K): CA 52.155 52.155 54.949 -2.793 RESID 35 (K): CB 30.775 30.775 35.441 -4.666 RESID 35 (K): H 6.927 6.927 8.057 -1.130 RESID 36 (C): N 117.678 117.678 120.157 -2.479 RESID 36 (C): HA 4.687 4.687 4.820 -0.133 RESID 36 (C): C 174.909 174.909 176.588 -1.679 RESID 36 (C): CA 53.356 53.356 59.206 -5.850 RESID 36 (C): CB 38.703 38.703 26.546 12.157 RESID 36 (C): H 8.572 8.572 8.678 -0.106 RESID 37 (T): N 121.872 121.872 116.680 5.192 RESID 37 (T): HA 4.219 4.219 4.387 -0.168 RESID 37 (T): C 172.565 172.565 174.140 -1.575 RESID 37 (T): CA 60.478 60.478 63.124 -2.646 RESID 37 (T): CB 68.235 68.235 69.316 -1.081 RESID 37 (T): H 10.105 10.105 8.772 1.333 RESID 38 (K): N 122.020 122.020 119.969 2.051 RESID 38 (K): HA 4.155 4.155 4.559 -0.404 RESID 38 (K): C 170.713 170.713 174.641 -3.928 RESID 38 (K): CA 53.865 53.865 54.301 -0.436 RESID 38 (K): CB 32.499 32.499 35.925 -3.426 RESID 38 (K): H 7.258 7.258 7.534 -0.276 RESID 39 (D): N 124.776 124.776 119.160 5.616 RESID 39 (D): HA 4.577 4.577 4.546 0.031 RESID 39 (D): C 175.068 175.068 176.534 -1.466 RESID 39 (D): CA 54.033 54.033 54.755 -0.722 RESID 39 (D): CB 37.454 37.454 41.471 -4.017 RESID 39 (D): H 8.783 8.783 8.326 0.457 RESID 40 (N): N 114.764 114.764 115.853 -1.089 RESID 40 (N): HA 4.262 4.262 4.295 -0.033 RESID 40 (N): C 171.530 171.530 174.792 -3.262 RESID 40 (N): CA 52.975 52.975 54.328 -1.353 RESID 40 (N): CB 34.180 34.180 38.379 -4.199 RESID 40 (N): H 9.467 9.467 8.496 0.971 RESID 41 (N): N 120.183 120.183 116.245 3.938 RESID 41 (N): HA 4.675 4.675 4.558 0.117 RESID 41 (N): C 171.964 171.964 174.984 -3.020 RESID 41 (N): CA 49.368 49.368 54.749 -5.381 RESID 41 (N): CB 36.398 36.398 39.292 -2.894 RESID 41 (N): H 7.729 7.729 7.910 -0.181 RESID 42 (K): N 119.700 119.700 118.012 1.688 RESID 42 (K): HA 4.355 4.355 5.231 -0.876 RESID 42 (K): CA 54.550 54.550 55.275 -0.725 RESID 42 (K): CB 30.627 30.627 36.125 -5.498 RESID 42 (K): H 8.496 8.496 8.648 -0.152 RESID 43 (C): N 113.920 113.920 118.574 -4.654 RESID 43 (C): HA 5.344 5.344 5.144 0.200 RESID 43 (C): C 169.725 169.725 173.903 -4.178 RESID 43 (C): CA 50.891 50.891 57.002 -6.112 RESID 43 (C): H 7.542 7.542 9.239 -1.697 RESID 44 (T): N 113.141 113.141 115.163 -2.022 RESID 44 (T): HA 5.229 5.229 5.021 0.208 RESID 44 (T): C 169.993 169.993 173.242 -3.249 RESID 44 (T): CA 57.308 57.308 61.411 -4.103 RESID 44 (T): CB 69.607 69.607 71.442 -1.835 RESID 44 (T): H 8.987 8.987 9.089 -0.102 RESID 45 (V): N 121.909 121.909 123.553 -1.644 RESID 45 (V): HA 4.487 4.487 4.575 -0.088 RESID 45 (V): C 171.182 171.182 173.577 -2.395 RESID 45 (V): CA 58.069 58.069 61.785 -3.716 RESID 45 (V): CB 33.384 33.384 35.361 -1.977 RESID 45 (V): H 8.571 8.571 8.134 0.437 RESID 46 (D): N 126.446 126.446 126.196 0.250 RESID 46 (D): HA 5.327 5.327 5.391 -0.064 RESID 46 (D): C 175.630 175.630 176.680 -1.050 RESID 46 (D): CA 49.255 49.255 52.735 -3.480 RESID 46 (D): CB 40.051 40.051 44.996 -4.945 RESID 46 (D): H 8.566 8.566 8.233 0.333 RESID 47 (T): N 114.273 114.273 117.640 -3.367 RESID 47 (T): HA 4.185 4.185 4.384 -0.199 RESID 47 (T): C 173.322 173.322 175.386 -2.064 RESID 47 (T): CA 60.559 60.559 63.996 -3.437 RESID 47 (T): CB 66.582 66.582 69.423 -2.841 RESID 47 (T): H 9.087 9.087 8.392 0.695 RESID 48 (Y): N 123.848 123.848 120.401 3.447 RESID 48 (Y): HA 4.393 4.393 4.341 0.052 RESID 48 (Y): C 173.776 173.776 176.737 -2.961 RESID 48 (Y): CA 57.619 57.619 61.206 -3.587 RESID 48 (Y): CB 35.817 35.817 38.916 -3.099 RESID 48 (Y): H 8.818 8.818 7.946 0.872 RESID 49 (N): N 113.642 113.642 114.704 -1.062 RESID 49 (N): HA 4.465 4.465 4.747 -0.282 RESID 49 (N): C 172.356 172.356 174.663 -2.307 RESID 49 (N): CA 49.231 49.231 52.898 -3.667 RESID 49 (N): CB 34.484 34.484 38.497 -4.013 RESID 49 (N): H 7.460 7.460 8.178 -0.718 RESID 50 (N): N 117.167 117.167 116.989 0.178 RESID 50 (N): HA 4.190 4.190 4.452 -0.262 RESID 50 (N): C 170.581 170.581 173.489 -2.908 RESID 50 (N): CA 51.663 51.663 54.309 -2.646 RESID 50 (N): CB 34.202 34.202 37.369 -3.167 RESID 50 (N): H 7.886 7.886 7.909 -0.023 RESID 51 (A): N 121.083 121.083 120.511 0.572 RESID 51 (A): HA 4.432 4.432 4.489 -0.057 RESID 51 (A): C 174.002 174.002 175.679 -1.677 RESID 51 (A): CA 49.603 49.603 51.475 -1.872 RESID 51 (A): CB 17.688 17.688 20.284 -2.596 RESID 51 (A): H 7.843 7.843 7.504 0.339 RESID 52 (V): N 125.592 125.592 124.294 1.298 RESID 52 (V): HA 4.899 4.899 5.083 -0.184 RESID 52 (V): C 171.449 171.449 174.661 -3.212 RESID 52 (V): CA 57.894 57.894 60.513 -2.619 RESID 52 (V): CB 32.369 32.369 34.958 -2.589 RESID 52 (V): H 8.241 8.241 8.408 -0.167 RESID 53 (D): N 125.731 125.731 129.082 -3.351 RESID 53 (D): HA 4.923 4.923 4.948 -0.025 RESID 53 (D): C 172.314 172.314 174.623 -2.309 RESID 53 (D): CA 50.331 50.331 53.496 -3.165 RESID 53 (D): CB 40.762 40.762 45.238 -4.476 RESID 53 (D): H 8.613 8.613 8.886 -0.273 RESID 54 (C): N 122.864 122.864 121.492 1.372 RESID 54 (C): HA 4.634 4.634 4.634 -0.000 RESID 54 (C): C 167.690 167.690 174.436 -6.746 RESID 54 (C): CA 51.047 51.047 58.398 -7.351 RESID 54 (C): CB 41.549 41.549 30.362 11.187 RESID 54 (C): H 8.627 8.627 8.777 -0.150 N HA C CA CB H RESID 3 (Y): 3.284 0.044 -2.297 -3.341 -2.146 0.262 RESID 4 (T): -3.319 0.388 -2.868 -3.026 -1.804 0.325 RESID 5 (G): 2.495 ----- -0.661 -2.421 ----- 1.198 RESID 6 (K): 1.734 0.112 -1.592 -3.176 -1.075 0.195 RESID 7 (C): 3.812 0.676 -4.069 -5.321 11.085 1.124 RESID 8 (T): -0.940 -0.131 -3.193 -3.298 -3.274 0.565 RESID 9 (K): 4.312 -0.755 -0.029 -0.995 -0.701 0.321 RESID 10 (S): 0.728 ----- 0.821 -1.394 ----- 1.161 RESID 11 (K): -3.421 -0.263 -3.052 -2.558 -1.970 -0.907 RESID 12 (N): 3.652 0.123 -1.755 -3.453 -3.117 -0.571 RESID 13 (E): 0.245 -0.047 -3.712 -2.208 0.513 -0.397 RESID 14 (C): 1.195 -0.407 -4.478 -6.365 9.100 0.534 RESID 15 (K): -11.156 -0.480 -2.031 -3.614 -2.736 0.014 RESID 16 (Y): 6.751 -0.128 -4.856 -3.406 -3.434 0.178 RESID 17 (K): -1.122 -0.490 -3.056 -3.438 -2.683 -0.308 RESID 18 (N): -1.214 0.158 -2.769 -4.009 -4.216 -0.188 RESID 19 (D): -1.410 -0.038 -2.698 -2.471 -2.620 -0.299 RESID 20 (A): -0.559 0.183 -3.574 -3.550 -3.209 -1.106 RESID 21 (G): 21.318 ----- -2.986 -2.223 ----- 0.309 RESID 22 (K): -0.890 0.001 -2.012 -4.429 -2.201 -0.071 RESID 23 (D): 4.463 -0.277 -3.378 -0.850 -2.409 0.234 RESID 24 (T): 3.872 -0.450 -5.328 -1.828 -3.059 0.301 RESID 25 (F): -0.697 -0.255 -1.248 -1.300 -2.114 0.510 RESID 26 (I): 0.550 -0.018 -3.720 -2.764 -3.052 -0.023 RESID 27 (K): 1.186 -0.143 -1.308 -1.729 -3.124 -0.116 RESID 28 (C): -3.510 -0.273 -3.720 -4.326 9.939 -0.234 RESID 30 (K): -3.271 -0.390 -2.525 -2.963 -2.194 -0.490 RESID 31 (F): -1.672 -0.056 -3.779 -4.361 -2.616 -1.492 RESID 32 (D): -0.899 -0.278 -2.952 -1.849 -2.999 -0.036 RESID 33 (N): -3.867 -0.076 -2.813 -2.998 -3.997 -0.126 RESID 34 (K): -0.539 0.256 -2.268 -4.166 -2.420 -0.117 RESID 35 (K): -1.109 -0.220 -2.472 -2.793 -4.666 -1.130 RESID 36 (C): -2.479 -0.133 -1.679 -5.850 12.157 -0.106 RESID 37 (T): 5.192 -0.168 -1.575 -2.646 -1.081 1.333 RESID 38 (K): 2.051 -0.404 -3.928 -0.436 -3.426 -0.276 RESID 39 (D): 5.616 0.031 -1.466 -0.722 -4.017 0.457 RESID 40 (N): -1.089 -0.033 -3.262 -1.353 -4.199 0.971 RESID 41 (N): 3.938 0.117 -3.020 -5.381 -2.894 -0.181 RESID 42 (K): 1.688 -0.876 ----- -0.725 -5.498 -0.152 RESID 43 (C): -4.654 0.200 -4.178 -6.112 ----- -1.697 RESID 44 (T): -2.022 0.208 -3.249 -4.103 -1.835 -0.102 RESID 45 (V): -1.644 -0.088 -2.395 -3.716 -1.977 0.437 RESID 46 (D): 0.250 -0.064 -1.050 -3.480 -4.945 0.333 RESID 47 (T): -3.367 -0.199 -2.064 -3.437 -2.841 0.695 RESID 48 (Y): 3.447 0.052 -2.961 -3.587 -3.099 0.872 RESID 49 (N): -1.062 -0.282 -2.307 -3.667 -4.013 -0.718 RESID 50 (N): 0.178 -0.262 -2.908 -2.646 -3.167 -0.023 RESID 51 (A): 0.572 -0.057 -1.677 -1.872 -2.596 0.339 RESID 52 (V): 1.298 -0.184 -3.212 -2.619 -2.589 -0.167 RESID 53 (D): -3.351 -0.025 -2.309 -3.165 -4.476 -0.273 RESID 54 (C): 1.372 -0.000 -6.746 -7.351 11.187 -0.150 DATA CS_STAT_INFO N RMS: 4.299 ppm Count: 52 Average Difference: -0.527 +/- 4.309 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 53 Average Difference: 0.110 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 3.006 ppm Count: 51 Average Difference: 2.720 +/- 1.293 ppm DATA CS_STAT_INFO CA RMS: 3.452 ppm Count: 52 Average Difference: 3.122 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 4.519 ppm Count: 48 Average Difference: 1.433 +/- 4.331 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 52 Average Difference: -0.037 +/- 0.639 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 119.962 -0.159 RESID 2 (K): HA 5.249 5.249 4.367 0.882 RESID 2 (K): C 172.912 172.912 175.295 -2.383 RESID 2 (K): CA 52.189 52.189 55.500 -3.311 RESID 2 (K): CB 31.708 31.708 32.550 -0.842 RESID 2 (K): H 8.180 8.180 7.585 0.595 RESID 3 (Y): N 122.744 122.744 125.426 -2.682 RESID 3 (Y): HA 4.796 4.796 4.764 0.032 RESID 3 (Y): C 172.523 172.523 175.134 -2.611 RESID 3 (Y): CA 53.741 53.741 56.677 -2.936 RESID 3 (Y): CB 39.690 39.690 40.456 -0.766 RESID 3 (Y): H 8.951 8.951 8.110 0.841 RESID 4 (T): N 117.010 117.010 119.041 -2.031 RESID 4 (T): HA 5.012 5.012 4.768 0.244 RESID 4 (T): C 171.489 171.489 174.028 -2.539 RESID 4 (T): CA 58.808 58.808 60.311 -1.503 RESID 4 (T): CB 67.837 67.837 69.844 -2.007 RESID 4 (T): H 8.870 8.870 8.716 0.154 RESID 5 (G): N 115.340 115.340 114.302 1.038 RESID 5 (G): C 171.505 171.505 172.115 -0.610 RESID 5 (G): CA 42.066 42.066 44.631 -2.565 RESID 5 (G): H 9.116 9.116 8.021 1.095 RESID 6 (K): N 121.120 121.120 119.349 1.771 RESID 6 (K): HA 5.389 5.389 5.156 0.233 RESID 6 (K): C 174.162 174.162 175.700 -1.538 RESID 6 (K): CA 51.644 51.644 54.517 -2.873 RESID 6 (K): CB 34.997 34.997 36.344 -1.347 RESID 6 (K): H 8.408 8.408 8.106 0.302 RESID 7 (C): N 122.530 122.530 120.037 2.493 RESID 7 (C): HA 6.332 6.332 5.785 0.547 RESID 7 (C): C 169.635 169.635 174.040 -4.405 RESID 7 (C): CA 50.410 50.410 55.799 -5.389 RESID 7 (C): CB 42.645 42.645 31.442 11.203 RESID 7 (C): H 9.795 9.795 7.994 1.801 RESID 8 (T): N 112.909 112.909 113.591 -0.682 RESID 8 (T): HA 4.690 4.690 4.714 -0.024 RESID 8 (T): C 172.048 172.048 174.936 -2.888 RESID 8 (T): CA 57.291 57.291 60.099 -2.808 RESID 8 (T): CB 68.608 68.608 71.347 -2.738 RESID 8 (T): H 8.630 8.630 8.008 0.622 RESID 9 (K): N 127.151 127.151 123.939 3.212 RESID 9 (K): HA 3.558 3.558 4.105 -0.547 RESID 9 (K): C 176.697 176.697 176.933 -0.236 RESID 9 (K): CA 57.196 57.196 58.427 -1.231 RESID 9 (K): CB 31.079 31.079 32.271 -1.192 RESID 9 (K): H 8.916 8.916 8.743 0.173 RESID 10 (S): N 116.323 116.323 113.531 2.792 RESID 10 (S): C 176.174 176.174 175.587 0.587 RESID 10 (S): CA 59.045 59.045 60.145 -1.100 RESID 10 (S): H 9.391 9.391 7.972 1.419 RESID 11 (K): N 116.908 116.908 120.252 -3.344 RESID 11 (K): HA 4.151 4.151 4.291 -0.140 RESID 11 (K): C 173.027 173.027 176.589 -3.562 RESID 11 (K): CA 53.362 53.362 55.550 -2.188 RESID 11 (K): CB 30.550 30.550 32.113 -1.563 RESID 11 (K): H 7.079 7.079 7.923 -0.844 RESID 12 (N): N 120.313 120.313 117.984 2.329 RESID 12 (N): HA 4.585 4.585 4.483 0.102 RESID 12 (N): C 171.411 171.411 173.246 -1.835 RESID 12 (N): CA 50.874 50.874 54.364 -3.490 RESID 12 (N): CB 34.483 34.483 37.343 -2.860 RESID 12 (N): H 7.589 7.589 8.075 -0.486 RESID 13 (E): N 114.653 114.653 114.827 -0.174 RESID 13 (E): HA 4.874 4.874 4.868 0.006 RESID 13 (E): C 170.929 170.929 174.675 -3.746 RESID 13 (E): CA 52.029 52.029 54.334 -2.305 RESID 13 (E): CB 33.773 33.773 32.950 0.823 RESID 13 (E): H 7.237 7.237 7.736 -0.499 RESID 14 (C): N 123.273 123.273 122.940 0.333 RESID 14 (C): HA 4.632 4.632 4.857 -0.225 RESID 14 (C): C 168.900 168.900 173.850 -4.950 RESID 14 (C): CA 51.114 51.114 57.708 -6.593 RESID 14 (C): CB 39.542 39.542 29.691 9.851 RESID 14 (C): H 9.637 9.637 9.121 0.515 RESID 15 (K): N 111.712 111.712 125.460 -13.748 RESID 15 (K): HA 4.928 4.928 4.784 0.144 RESID 15 (K): C 172.655 172.655 175.116 -2.461 RESID 15 (K): CA 51.435 51.435 55.241 -3.806 RESID 15 (K): CB 31.472 31.472 34.425 -2.953 RESID 15 (K): H 8.620 8.620 8.896 -0.276 RESID 16 (Y): N 126.641 126.641 120.645 5.996 RESID 16 (Y): HA 4.905 4.905 4.964 -0.059 RESID 16 (Y): C 168.924 168.924 173.234 -4.310 RESID 16 (Y): CA 52.093 52.093 55.685 -3.592 RESID 16 (Y): CB 38.479 38.479 41.434 -2.955 RESID 16 (Y): H 8.993 8.993 8.698 0.295 RESID 17 (K): N 120.730 120.730 120.740 -0.010 RESID 17 (K): HA 4.414 4.414 4.707 -0.293 RESID 17 (K): C 173.386 173.386 175.698 -2.312 RESID 17 (K): CA 51.694 51.694 54.606 -2.912 RESID 17 (K): CB 30.894 30.894 35.250 -4.356 RESID 17 (K): H 8.414 8.414 8.597 -0.183 RESID 18 (N): N 122.104 122.104 121.081 1.023 RESID 18 (N): HA 4.096 4.096 4.351 -0.255 RESID 18 (N): C 173.990 173.990 175.846 -1.856 RESID 18 (N): CA 48.158 48.158 51.808 -3.650 RESID 18 (N): CB 35.143 35.143 38.955 -3.812 RESID 18 (N): H 7.729 7.729 8.104 -0.375 RESID 19 (D): N 117.316 117.316 119.561 -2.245 RESID 19 (D): HA 4.373 4.373 4.554 -0.181 RESID 19 (D): C 173.929 173.929 176.546 -2.617 RESID 19 (D): CA 54.265 54.265 56.351 -2.086 RESID 19 (D): CB 37.359 37.359 40.718 -3.359 RESID 19 (D): H 8.231 8.231 8.797 -0.566 RESID 20 (A): N 120.814 120.814 120.125 0.689 RESID 20 (A): HA 4.395 4.395 4.435 -0.040 RESID 20 (A): C 174.854 174.854 178.382 -3.528 RESID 20 (A): CA 48.765 48.765 51.970 -3.205 RESID 20 (A): CB 16.013 16.013 18.862 -2.849 RESID 20 (A): H 7.413 7.413 7.945 -0.532 RESID 21 (G): N 126.585 126.585 106.934 19.651 RESID 21 (G): C 171.015 171.015 173.787 -2.772 RESID 21 (G): CA 42.827 42.827 45.350 -2.523 RESID 21 (G): H 8.162 8.162 7.686 0.476 RESID 22 (K): N 120.322 120.322 121.215 -0.893 RESID 22 (K): HA 4.317 4.317 4.327 -0.010 RESID 22 (K): C 174.076 174.076 175.746 -1.670 RESID 22 (K): CA 51.436 51.436 55.563 -4.128 RESID 22 (K): CB 30.576 30.576 32.859 -2.283 RESID 22 (K): H 7.676 7.676 7.719 -0.043 RESID 23 (D): N 126.455 126.455 124.578 1.877 RESID 23 (D): HA 4.262 4.262 4.468 -0.206 RESID 23 (D): C 172.391 172.391 175.980 -3.589 RESID 23 (D): CA 52.973 52.973 55.038 -2.065 RESID 23 (D): CB 38.123 38.123 41.026 -2.903 RESID 23 (D): H 8.619 8.619 8.633 -0.014 RESID 24 (T): N 122.762 122.762 121.278 1.484 RESID 24 (T): HA 4.009 4.009 4.293 -0.284 RESID 24 (T): C 167.562 167.562 172.715 -5.153 RESID 24 (T): CA 59.223 59.223 61.140 -1.917 RESID 24 (T): CB 67.985 67.985 69.832 -1.847 RESID 24 (T): H 8.773 8.773 8.775 -0.002 RESID 25 (F): N 122.224 122.224 124.759 -2.535 RESID 25 (F): HA 5.382 5.382 5.503 -0.121 RESID 25 (F): C 172.781 172.781 174.163 -1.382 RESID 25 (F): CA 53.597 53.597 54.884 -1.287 RESID 25 (F): CB 39.245 39.245 41.523 -2.278 RESID 25 (F): H 8.314 8.314 7.636 0.678 RESID 26 (I): N 123.050 123.050 121.666 1.384 RESID 26 (I): HA 4.616 4.616 4.660 -0.044 RESID 26 (I): C 170.373 170.373 173.956 -3.583 RESID 26 (I): CA 56.844 56.844 58.799 -1.955 RESID 26 (I): CB 39.475 39.475 43.116 -3.641 RESID 26 (I): H 9.093 9.093 8.973 0.120 RESID 27 (K): N 126.928 126.928 126.524 0.404 RESID 27 (K): HA 4.191 4.191 4.678 -0.487 RESID 27 (K): C 174.551 174.551 175.805 -1.254 RESID 27 (K): CA 55.166 55.166 54.604 0.562 RESID 27 (K): CB 29.580 29.580 32.465 -2.885 RESID 27 (K): H 8.309 8.309 8.335 -0.026 RESID 28 (C): N 119.357 119.357 122.964 -3.607 RESID 28 (C): HA 4.572 4.572 5.024 -0.452 RESID 28 (C): C 169.287 169.287 173.054 -3.767 RESID 28 (C): CA 52.541 52.541 57.531 -4.990 RESID 28 (C): CB 38.587 38.587 28.561 10.026 RESID 28 (C): H 8.414 8.414 8.612 -0.198 RESID 30 (K): N 116.481 116.481 118.397 -1.916 RESID 30 (K): HA 3.956 3.956 4.237 -0.281 RESID 30 (K): C 173.819 173.819 175.992 -2.173 RESID 30 (K): CA 53.497 53.497 56.246 -2.749 RESID 30 (K): CB 30.090 30.090 32.162 -2.072 RESID 30 (K): H 8.004 8.004 8.365 -0.361 RESID 31 (F): N 116.963 116.963 118.445 -1.482 RESID 31 (F): HA 4.477 4.477 4.525 -0.048 RESID 31 (F): C 173.518 173.518 176.920 -3.402 RESID 31 (F): CA 54.044 54.044 57.381 -3.337 RESID 31 (F): CB 37.643 37.643 39.888 -2.245 RESID 31 (F): H 6.424 6.424 7.648 -1.224 RESID 32 (D): N 121.612 121.612 120.463 1.149 RESID 32 (D): HA 4.136 4.136 4.518 -0.382 RESID 32 (D): C 173.688 173.688 177.354 -3.666 RESID 32 (D): CA 54.793 54.793 56.401 -1.608 RESID 32 (D): CB 37.892 37.892 40.615 -2.723 RESID 32 (D): H 8.800 8.800 8.917 -0.117 RESID 33 (N): N 113.168 113.168 117.159 -3.991 RESID 33 (N): HA 4.563 4.563 4.539 0.024 RESID 33 (N): C 172.656 172.656 175.194 -2.538 RESID 33 (N): CA 51.362 51.362 54.658 -3.296 RESID 33 (N): CB 34.754 34.754 39.065 -4.311 RESID 33 (N): H 8.455 8.455 8.274 0.181 RESID 34 (K): N 117.622 117.622 118.449 -0.827 RESID 34 (K): HA 4.864 4.864 4.480 0.384 RESID 34 (K): C 171.666 171.666 173.897 -2.231 RESID 34 (K): CA 52.148 52.148 56.140 -3.992 RESID 34 (K): CB 32.813 32.813 34.620 -1.808 RESID 34 (K): H 7.676 7.676 7.617 0.059 RESID 35 (K): N 116.880 116.880 119.028 -2.148 RESID 35 (K): HA 4.499 4.499 4.641 -0.142 RESID 35 (K): C 172.133 172.133 174.476 -2.343 RESID 35 (K): CA 52.155 52.155 55.033 -2.878 RESID 35 (K): CB 30.775 30.775 35.309 -4.534 RESID 35 (K): H 6.927 6.927 7.819 -0.892 RESID 36 (C): N 117.678 117.678 120.471 -2.793 RESID 36 (C): HA 4.687 4.687 4.775 -0.088 RESID 36 (C): C 174.909 174.909 176.161 -1.252 RESID 36 (C): CA 53.356 53.356 58.763 -5.407 RESID 36 (C): CB 38.703 38.703 26.674 12.029 RESID 36 (C): H 8.572 8.572 8.739 -0.167 RESID 37 (T): N 121.872 121.872 118.573 3.299 RESID 37 (T): HA 4.219 4.219 4.299 -0.080 RESID 37 (T): C 172.565 172.565 174.554 -1.989 RESID 37 (T): CA 60.478 60.478 63.069 -2.591 RESID 37 (T): CB 68.235 68.235 69.445 -1.210 RESID 37 (T): H 10.105 10.105 8.477 1.628 RESID 38 (K): N 122.020 122.020 120.264 1.756 RESID 38 (K): HA 4.155 4.155 4.578 -0.423 RESID 38 (K): C 170.713 170.713 174.510 -3.797 RESID 38 (K): CA 53.865 53.865 54.577 -0.712 RESID 38 (K): CB 32.499 32.499 36.148 -3.649 RESID 38 (K): H 7.258 7.258 7.553 -0.295 RESID 39 (D): N 124.776 124.776 119.410 5.366 RESID 39 (D): HA 4.577 4.577 4.527 0.050 RESID 39 (D): C 175.068 175.068 176.716 -1.648 RESID 39 (D): CA 54.033 54.033 54.766 -0.733 RESID 39 (D): CB 37.454 37.454 41.457 -4.003 RESID 39 (D): H 8.783 8.783 8.353 0.430 RESID 40 (N): N 114.764 114.764 115.512 -0.748 RESID 40 (N): HA 4.262 4.262 4.264 -0.002 RESID 40 (N): C 171.530 171.530 174.839 -3.309 RESID 40 (N): CA 52.975 52.975 54.399 -1.424 RESID 40 (N): CB 34.180 34.180 38.406 -4.226 RESID 40 (N): H 9.467 9.467 8.416 1.051 RESID 41 (N): N 120.183 120.183 116.335 3.848 RESID 41 (N): HA 4.675 4.675 4.514 0.161 RESID 41 (N): C 171.964 171.964 175.041 -3.077 RESID 41 (N): CA 49.368 49.368 54.593 -5.225 RESID 41 (N): CB 36.398 36.398 39.677 -3.279 RESID 41 (N): H 7.729 7.729 7.702 0.027 RESID 42 (K): N 119.700 119.700 117.433 2.267 RESID 42 (K): HA 4.355 4.355 5.168 -0.813 RESID 42 (K): CA 54.550 54.550 54.844 -0.294 RESID 42 (K): CB 30.627 30.627 36.009 -5.382 RESID 42 (K): H 8.496 8.496 8.187 0.309 RESID 43 (C): N 113.920 113.920 118.104 -4.184 RESID 43 (C): HA 5.344 5.344 5.676 -0.332 RESID 43 (C): C 169.725 169.725 173.274 -3.549 RESID 43 (C): CA 50.891 50.891 56.032 -5.141 RESID 43 (C): H 7.542 7.542 9.307 -1.765 RESID 44 (T): N 113.141 113.141 114.177 -1.036 RESID 44 (T): HA 5.229 5.229 5.192 0.037 RESID 44 (T): C 169.993 169.993 173.365 -3.372 RESID 44 (T): CA 57.308 57.308 60.805 -3.497 RESID 44 (T): CB 69.607 69.607 71.542 -1.935 RESID 44 (T): H 8.987 8.987 8.852 0.135 RESID 45 (V): N 121.909 121.909 122.822 -0.913 RESID 45 (V): HA 4.487 4.487 4.909 -0.422 RESID 45 (V): C 171.182 171.182 173.963 -2.781 RESID 45 (V): CA 58.069 58.069 61.050 -2.981 RESID 45 (V): CB 33.384 33.384 34.707 -1.323 RESID 45 (V): H 8.571 8.571 8.043 0.528 RESID 46 (D): N 126.446 126.446 126.219 0.227 RESID 46 (D): HA 5.327 5.327 5.229 0.098 RESID 46 (D): C 175.630 175.630 176.925 -1.295 RESID 46 (D): CA 49.255 49.255 52.987 -3.732 RESID 46 (D): CB 40.051 40.051 44.846 -4.795 RESID 46 (D): H 8.566 8.566 8.440 0.126 RESID 47 (T): N 114.273 114.273 119.981 -5.708 RESID 47 (T): HA 4.185 4.185 4.324 -0.139 RESID 47 (T): C 173.322 173.322 175.221 -1.899 RESID 47 (T): CA 60.559 60.559 64.779 -4.220 RESID 47 (T): CB 66.582 66.582 69.248 -2.666 RESID 47 (T): H 9.087 9.087 8.814 0.273 RESID 48 (Y): N 123.848 123.848 121.948 1.900 RESID 48 (Y): HA 4.393 4.393 4.452 -0.059 RESID 48 (Y): C 173.776 173.776 176.954 -3.178 RESID 48 (Y): CA 57.619 57.619 60.290 -2.671 RESID 48 (Y): CB 35.817 35.817 38.769 -2.952 RESID 48 (Y): H 8.818 8.818 8.127 0.691 RESID 49 (N): N 113.642 113.642 114.200 -0.558 RESID 49 (N): HA 4.465 4.465 4.751 -0.286 RESID 49 (N): C 172.356 172.356 174.805 -2.449 RESID 49 (N): CA 49.231 49.231 53.120 -3.889 RESID 49 (N): CB 34.484 34.484 39.097 -4.613 RESID 49 (N): H 7.460 7.460 8.168 -0.708 RESID 50 (N): N 117.167 117.167 117.213 -0.046 RESID 50 (N): HA 4.190 4.190 4.416 -0.226 RESID 50 (N): C 170.581 170.581 173.380 -2.799 RESID 50 (N): CA 51.663 51.663 54.280 -2.617 RESID 50 (N): CB 34.202 34.202 37.432 -3.230 RESID 50 (N): H 7.886 7.886 8.101 -0.215 RESID 51 (A): N 121.083 121.083 120.720 0.363 RESID 51 (A): HA 4.432 4.432 4.548 -0.116 RESID 51 (A): C 174.002 174.002 175.722 -1.720 RESID 51 (A): CA 49.603 49.603 51.689 -2.086 RESID 51 (A): CB 17.688 17.688 21.263 -3.575 RESID 51 (A): H 7.843 7.843 7.421 0.422 RESID 52 (V): N 125.592 125.592 122.414 3.178 RESID 52 (V): HA 4.899 4.899 5.140 -0.241 RESID 52 (V): C 171.449 171.449 174.692 -3.243 RESID 52 (V): CA 57.894 57.894 60.872 -2.978 RESID 52 (V): CB 32.369 32.369 35.503 -3.134 RESID 52 (V): H 8.241 8.241 8.227 0.014 RESID 53 (D): N 125.731 125.731 125.126 0.605 RESID 53 (D): HA 4.923 4.923 5.033 -0.110 RESID 53 (D): C 172.314 172.314 174.429 -2.115 RESID 53 (D): CA 50.331 50.331 53.537 -3.206 RESID 53 (D): CB 40.762 40.762 44.737 -3.975 RESID 53 (D): H 8.613 8.613 8.668 -0.055 RESID 54 (C): N 122.864 122.864 121.099 1.765 RESID 54 (C): HA 4.634 4.634 4.969 -0.335 RESID 54 (C): C 167.690 167.690 173.941 -6.251 RESID 54 (C): CA 51.047 51.047 55.821 -4.774 RESID 54 (C): CB 41.549 41.549 30.950 10.599 RESID 54 (C): H 8.627 8.627 8.735 -0.108 N HA C CA CB H RESID 3 (Y): -2.682 0.032 -2.611 -2.936 -0.766 0.841 RESID 4 (T): -2.031 0.244 -2.539 -1.503 -2.007 0.154 RESID 5 (G): 1.038 ----- -0.610 -2.565 ----- 1.095 RESID 6 (K): 1.771 0.233 -1.538 -2.873 -1.347 0.302 RESID 7 (C): 2.493 0.547 -4.405 -5.389 11.203 1.801 RESID 8 (T): -0.682 -0.024 -2.888 -2.808 -2.738 0.622 RESID 9 (K): 3.212 -0.547 -0.236 -1.231 -1.192 0.173 RESID 10 (S): 2.792 ----- 0.587 -1.100 ----- 1.419 RESID 11 (K): -3.344 -0.140 -3.562 -2.188 -1.563 -0.844 RESID 12 (N): 2.329 0.102 -1.835 -3.490 -2.860 -0.486 RESID 13 (E): -0.174 0.006 -3.746 -2.305 0.823 -0.499 RESID 14 (C): 0.333 -0.225 -4.950 -6.593 9.851 0.515 RESID 15 (K): -13.748 0.144 -2.461 -3.806 -2.953 -0.276 RESID 16 (Y): 5.996 -0.059 -4.310 -3.592 -2.955 0.295 RESID 17 (K): -0.010 -0.293 -2.312 -2.912 -4.356 -0.183 RESID 18 (N): 1.023 -0.255 -1.856 -3.650 -3.812 -0.375 RESID 19 (D): -2.245 -0.181 -2.617 -2.086 -3.359 -0.566 RESID 20 (A): 0.689 -0.040 -3.528 -3.205 -2.849 -0.532 RESID 21 (G): 19.651 ----- -2.772 -2.523 ----- 0.476 RESID 22 (K): -0.893 -0.010 -1.670 -4.128 -2.283 -0.043 RESID 23 (D): 1.877 -0.206 -3.589 -2.065 -2.903 -0.014 RESID 24 (T): 1.484 -0.284 -5.153 -1.917 -1.847 -0.002 RESID 25 (F): -2.535 -0.121 -1.382 -1.287 -2.278 0.678 RESID 26 (I): 1.384 -0.044 -3.583 -1.955 -3.641 0.120 RESID 27 (K): 0.404 -0.487 -1.254 0.562 -2.885 -0.026 RESID 28 (C): -3.607 -0.452 -3.767 -4.990 10.026 -0.198 RESID 30 (K): -1.916 -0.281 -2.173 -2.749 -2.072 -0.361 RESID 31 (F): -1.482 -0.048 -3.402 -3.337 -2.245 -1.224 RESID 32 (D): 1.149 -0.382 -3.666 -1.608 -2.723 -0.117 RESID 33 (N): -3.991 0.024 -2.538 -3.296 -4.311 0.181 RESID 34 (K): -0.827 0.384 -2.231 -3.992 -1.808 0.059 RESID 35 (K): -2.148 -0.142 -2.343 -2.878 -4.534 -0.892 RESID 36 (C): -2.793 -0.088 -1.252 -5.407 12.029 -0.167 RESID 37 (T): 3.299 -0.080 -1.989 -2.591 -1.210 1.628 RESID 38 (K): 1.756 -0.423 -3.797 -0.712 -3.649 -0.295 RESID 39 (D): 5.366 0.050 -1.648 -0.733 -4.003 0.430 RESID 40 (N): -0.748 -0.002 -3.309 -1.424 -4.226 1.051 RESID 41 (N): 3.848 0.161 -3.077 -5.225 -3.279 0.027 RESID 42 (K): 2.267 -0.813 ----- -0.294 -5.382 0.309 RESID 43 (C): -4.184 -0.332 -3.549 -5.141 ----- -1.765 RESID 44 (T): -1.036 0.037 -3.372 -3.497 -1.935 0.135 RESID 45 (V): -0.913 -0.422 -2.781 -2.981 -1.323 0.528 RESID 46 (D): 0.227 0.098 -1.295 -3.732 -4.795 0.126 RESID 47 (T): -5.708 -0.139 -1.899 -4.220 -2.666 0.273 RESID 48 (Y): 1.900 -0.059 -3.178 -2.671 -2.952 0.691 RESID 49 (N): -0.558 -0.286 -2.449 -3.889 -4.613 -0.708 RESID 50 (N): -0.046 -0.226 -2.799 -2.617 -3.230 -0.215 RESID 51 (A): 0.363 -0.116 -1.720 -2.086 -3.575 0.422 RESID 52 (V): 3.178 -0.241 -3.243 -2.978 -3.134 0.014 RESID 53 (D): 0.605 -0.110 -2.115 -3.206 -3.975 -0.055 RESID 54 (C): 1.765 -0.335 -6.251 -4.774 10.599 -0.108 DATA CS_STAT_INFO N RMS: 4.095 ppm Count: 52 Average Difference: -0.264 +/- 4.126 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 53 Average Difference: 0.105 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 2.955 ppm Count: 51 Average Difference: 2.687 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 3.239 ppm Count: 52 Average Difference: 2.921 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 4.527 ppm Count: 48 Average Difference: 1.386 +/- 4.355 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 52 Average Difference: -0.096 +/- 0.658 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 119.241 0.562 RESID 2 (K): HA 5.249 5.249 4.677 0.572 RESID 2 (K): C 172.912 172.912 175.162 -2.250 RESID 2 (K): CA 52.189 52.189 55.620 -3.431 RESID 2 (K): CB 31.708 31.708 33.279 -1.571 RESID 2 (K): H 8.180 8.180 7.524 0.656 RESID 3 (Y): N 122.744 122.744 124.816 -2.072 RESID 3 (Y): HA 4.796 4.796 4.806 -0.010 RESID 3 (Y): C 172.523 172.523 175.250 -2.727 RESID 3 (Y): CA 53.741 53.741 57.462 -3.720 RESID 3 (Y): CB 39.690 39.690 40.882 -1.192 RESID 3 (Y): H 8.951 8.951 8.189 0.762 RESID 4 (T): N 117.010 117.010 119.342 -2.332 RESID 4 (T): HA 5.012 5.012 4.715 0.297 RESID 4 (T): C 171.489 171.489 174.037 -2.548 RESID 4 (T): CA 58.808 58.808 60.590 -1.782 RESID 4 (T): CB 67.837 67.837 69.726 -1.889 RESID 4 (T): H 8.870 8.870 8.718 0.152 RESID 5 (G): N 115.340 115.340 114.588 0.752 RESID 5 (G): C 171.505 171.505 171.998 -0.493 RESID 5 (G): CA 42.066 42.066 44.625 -2.559 RESID 5 (G): H 9.116 9.116 8.034 1.082 RESID 6 (K): N 121.120 121.120 119.659 1.461 RESID 6 (K): HA 5.389 5.389 5.205 0.184 RESID 6 (K): C 174.162 174.162 175.790 -1.628 RESID 6 (K): CA 51.644 51.644 54.866 -3.222 RESID 6 (K): CB 34.997 34.997 36.145 -1.149 RESID 6 (K): H 8.408 8.408 8.048 0.360 RESID 7 (C): N 122.530 122.530 119.064 3.466 RESID 7 (C): HA 6.332 6.332 5.682 0.650 RESID 7 (C): C 169.635 169.635 174.043 -4.408 RESID 7 (C): CA 50.410 50.410 55.675 -5.265 RESID 7 (C): CB 42.645 42.645 31.333 11.312 RESID 7 (C): H 9.795 9.795 8.082 1.713 RESID 8 (T): N 112.909 112.909 114.477 -1.568 RESID 8 (T): HA 4.690 4.690 4.673 0.017 RESID 8 (T): C 172.048 172.048 175.048 -3.000 RESID 8 (T): CA 57.291 57.291 60.281 -2.990 RESID 8 (T): CB 68.608 68.608 71.131 -2.523 RESID 8 (T): H 8.630 8.630 7.993 0.637 RESID 9 (K): N 127.151 127.151 124.234 2.917 RESID 9 (K): HA 3.558 3.558 4.148 -0.590 RESID 9 (K): C 176.697 176.697 176.778 -0.081 RESID 9 (K): CA 57.196 57.196 58.324 -1.128 RESID 9 (K): CB 31.079 31.079 32.287 -1.208 RESID 9 (K): H 8.916 8.916 8.728 0.188 RESID 10 (S): N 116.323 116.323 114.886 1.437 RESID 10 (S): C 176.174 176.174 175.055 1.119 RESID 10 (S): CA 59.045 59.045 59.612 -0.567 RESID 10 (S): H 9.391 9.391 8.066 1.325 RESID 11 (K): N 116.908 116.908 120.163 -3.255 RESID 11 (K): HA 4.151 4.151 4.429 -0.278 RESID 11 (K): C 173.027 173.027 176.454 -3.427 RESID 11 (K): CA 53.362 53.362 55.807 -2.445 RESID 11 (K): CB 30.550 30.550 32.304 -1.754 RESID 11 (K): H 7.079 7.079 8.148 -1.069 RESID 12 (N): N 120.313 120.313 118.149 2.164 RESID 12 (N): HA 4.585 4.585 4.494 0.091 RESID 12 (N): C 171.411 171.411 173.305 -1.894 RESID 12 (N): CA 50.874 50.874 54.215 -3.341 RESID 12 (N): CB 34.483 34.483 37.263 -2.780 RESID 12 (N): H 7.589 7.589 8.101 -0.512 RESID 13 (E): N 114.653 114.653 114.278 0.375 RESID 13 (E): HA 4.874 4.874 4.924 -0.050 RESID 13 (E): C 170.929 170.929 174.760 -3.831 RESID 13 (E): CA 52.029 52.029 54.425 -2.396 RESID 13 (E): CB 33.773 33.773 32.905 0.868 RESID 13 (E): H 7.237 7.237 7.627 -0.390 RESID 14 (C): N 123.273 123.273 122.621 0.652 RESID 14 (C): HA 4.632 4.632 5.052 -0.420 RESID 14 (C): C 168.900 168.900 173.477 -4.577 RESID 14 (C): CA 51.114 51.114 57.819 -6.705 RESID 14 (C): CB 39.542 39.542 30.209 9.333 RESID 14 (C): H 9.637 9.637 8.979 0.658 RESID 15 (K): N 111.712 111.712 122.337 -10.625 RESID 15 (K): HA 4.928 4.928 5.469 -0.541 RESID 15 (K): C 172.655 172.655 174.732 -2.077 RESID 15 (K): CA 51.435 51.435 55.152 -3.717 RESID 15 (K): CB 31.472 31.472 34.332 -2.860 RESID 15 (K): H 8.620 8.620 8.409 0.211 RESID 16 (Y): N 126.641 126.641 119.963 6.678 RESID 16 (Y): HA 4.905 4.905 5.067 -0.162 RESID 16 (Y): C 168.924 168.924 173.890 -4.966 RESID 16 (Y): CA 52.093 52.093 54.943 -2.850 RESID 16 (Y): CB 38.479 38.479 41.846 -3.366 RESID 16 (Y): H 8.993 8.993 8.920 0.073 RESID 17 (K): N 120.730 120.730 122.027 -1.297 RESID 17 (K): HA 4.414 4.414 4.844 -0.430 RESID 17 (K): C 173.386 173.386 176.375 -2.989 RESID 17 (K): CA 51.694 51.694 55.059 -3.365 RESID 17 (K): CB 30.894 30.894 33.884 -2.990 RESID 17 (K): H 8.414 8.414 8.751 -0.337 RESID 18 (N): N 122.104 122.104 124.439 -2.335 RESID 18 (N): HA 4.096 4.096 4.266 -0.170 RESID 18 (N): C 173.990 173.990 176.373 -2.383 RESID 18 (N): CA 48.158 48.158 51.712 -3.554 RESID 18 (N): CB 35.143 35.143 38.855 -3.712 RESID 18 (N): H 7.729 7.729 8.117 -0.388 RESID 19 (D): N 117.316 117.316 119.168 -1.852 RESID 19 (D): HA 4.373 4.373 4.449 -0.076 RESID 19 (D): C 173.929 173.929 176.878 -2.949 RESID 19 (D): CA 54.265 54.265 56.954 -2.689 RESID 19 (D): CB 37.359 37.359 40.556 -3.197 RESID 19 (D): H 8.231 8.231 8.733 -0.502 RESID 20 (A): N 120.814 120.814 120.356 0.458 RESID 20 (A): HA 4.395 4.395 4.226 0.169 RESID 20 (A): C 174.854 174.854 177.917 -3.063 RESID 20 (A): CA 48.765 48.765 52.393 -3.628 RESID 20 (A): CB 16.013 16.013 19.181 -3.168 RESID 20 (A): H 7.413 7.413 7.756 -0.343 RESID 21 (G): N 126.585 126.585 105.379 21.206 RESID 21 (G): C 171.015 171.015 174.866 -3.851 RESID 21 (G): CA 42.827 42.827 45.202 -2.375 RESID 21 (G): H 8.162 8.162 8.096 0.066 RESID 22 (K): N 120.322 120.322 122.432 -2.110 RESID 22 (K): HA 4.317 4.317 4.295 0.022 RESID 22 (K): C 174.076 174.076 175.177 -1.101 RESID 22 (K): CA 51.436 51.436 55.686 -4.250 RESID 22 (K): CB 30.576 30.576 33.139 -2.563 RESID 22 (K): H 7.676 7.676 7.782 -0.106 RESID 23 (D): N 126.455 126.455 120.467 5.988 RESID 23 (D): HA 4.262 4.262 4.797 -0.535 RESID 23 (D): C 172.391 172.391 176.002 -3.611 RESID 23 (D): CA 52.973 52.973 53.241 -0.268 RESID 23 (D): CB 38.123 38.123 41.311 -3.188 RESID 23 (D): H 8.619 8.619 8.199 0.420 RESID 24 (T): N 122.762 122.762 118.843 3.919 RESID 24 (T): HA 4.009 4.009 4.485 -0.476 RESID 24 (T): C 167.562 167.562 173.061 -5.499 RESID 24 (T): CA 59.223 59.223 61.036 -1.813 RESID 24 (T): CB 67.985 67.985 70.569 -2.584 RESID 24 (T): H 8.773 8.773 8.554 0.219 RESID 25 (F): N 122.224 122.224 124.076 -1.852 RESID 25 (F): HA 5.382 5.382 5.607 -0.225 RESID 25 (F): C 172.781 172.781 174.248 -1.467 RESID 25 (F): CA 53.597 53.597 55.361 -1.764 RESID 25 (F): CB 39.245 39.245 41.243 -1.998 RESID 25 (F): H 8.314 8.314 7.784 0.530 RESID 26 (I): N 123.050 123.050 123.110 -0.060 RESID 26 (I): HA 4.616 4.616 4.542 0.074 RESID 26 (I): C 170.373 170.373 174.431 -4.058 RESID 26 (I): CA 56.844 56.844 59.387 -2.543 RESID 26 (I): CB 39.475 39.475 42.818 -3.343 RESID 26 (I): H 9.093 9.093 9.167 -0.074 RESID 27 (K): N 126.928 126.928 124.243 2.685 RESID 27 (K): HA 4.191 4.191 4.308 -0.117 RESID 27 (K): C 174.551 174.551 175.582 -1.031 RESID 27 (K): CA 55.166 55.166 56.199 -1.033 RESID 27 (K): CB 29.580 29.580 32.311 -2.731 RESID 27 (K): H 8.309 8.309 8.248 0.061 RESID 28 (C): N 119.357 119.357 122.427 -3.070 RESID 28 (C): HA 4.572 4.572 4.827 -0.255 RESID 28 (C): C 169.287 169.287 173.024 -3.737 RESID 28 (C): CA 52.541 52.541 57.077 -4.536 RESID 28 (C): CB 38.587 38.587 28.720 9.867 RESID 28 (C): H 8.414 8.414 8.666 -0.252 RESID 30 (K): N 116.481 116.481 119.926 -3.445 RESID 30 (K): HA 3.956 3.956 4.358 -0.402 RESID 30 (K): C 173.819 173.819 176.584 -2.765 RESID 30 (K): CA 53.497 53.497 56.118 -2.621 RESID 30 (K): CB 30.090 30.090 32.132 -2.042 RESID 30 (K): H 8.004 8.004 8.594 -0.590 RESID 31 (F): N 116.963 116.963 119.156 -2.193 RESID 31 (F): HA 4.477 4.477 4.465 0.012 RESID 31 (F): C 173.518 173.518 177.024 -3.506 RESID 31 (F): CA 54.044 54.044 58.480 -4.436 RESID 31 (F): CB 37.643 37.643 39.788 -2.145 RESID 31 (F): H 6.424 6.424 7.911 -1.487 RESID 32 (D): N 121.612 121.612 122.856 -1.244 RESID 32 (D): HA 4.136 4.136 4.392 -0.256 RESID 32 (D): C 173.688 173.688 176.804 -3.116 RESID 32 (D): CA 54.793 54.793 56.638 -1.845 RESID 32 (D): CB 37.892 37.892 40.798 -2.906 RESID 32 (D): H 8.800 8.800 8.878 -0.078 RESID 33 (N): N 113.168 113.168 115.793 -2.625 RESID 33 (N): HA 4.563 4.563 4.571 -0.008 RESID 33 (N): C 172.656 172.656 175.539 -2.883 RESID 33 (N): CA 51.362 51.362 54.106 -2.744 RESID 33 (N): CB 34.754 34.754 38.710 -3.956 RESID 33 (N): H 8.455 8.455 8.339 0.116 RESID 34 (K): N 117.622 117.622 119.490 -1.868 RESID 34 (K): HA 4.864 4.864 4.552 0.312 RESID 34 (K): C 171.666 171.666 173.991 -2.325 RESID 34 (K): CA 52.148 52.148 56.192 -4.044 RESID 34 (K): CB 32.813 32.813 35.084 -2.271 RESID 34 (K): H 7.676 7.676 7.778 -0.102 RESID 35 (K): N 116.880 116.880 118.560 -1.680 RESID 35 (K): HA 4.499 4.499 4.680 -0.181 RESID 35 (K): C 172.133 172.133 174.212 -2.079 RESID 35 (K): CA 52.155 52.155 54.790 -2.635 RESID 35 (K): CB 30.775 30.775 35.244 -4.469 RESID 35 (K): H 6.927 6.927 7.855 -0.928 RESID 36 (C): N 117.678 117.678 120.587 -2.909 RESID 36 (C): HA 4.687 4.687 4.785 -0.098 RESID 36 (C): C 174.909 174.909 176.475 -1.566 RESID 36 (C): CA 53.356 53.356 59.294 -5.938 RESID 36 (C): CB 38.703 38.703 26.200 12.503 RESID 36 (C): H 8.572 8.572 8.621 -0.049 RESID 37 (T): N 121.872 121.872 119.102 2.770 RESID 37 (T): HA 4.219 4.219 4.401 -0.182 RESID 37 (T): C 172.565 172.565 174.201 -1.636 RESID 37 (T): CA 60.478 60.478 63.294 -2.816 RESID 37 (T): CB 68.235 68.235 69.349 -1.114 RESID 37 (T): H 10.105 10.105 8.706 1.399 RESID 38 (K): N 122.020 122.020 120.466 1.554 RESID 38 (K): HA 4.155 4.155 4.533 -0.378 RESID 38 (K): C 170.713 170.713 174.618 -3.905 RESID 38 (K): CA 53.865 53.865 54.310 -0.445 RESID 38 (K): CB 32.499 32.499 35.885 -3.386 RESID 38 (K): H 7.258 7.258 7.493 -0.235 RESID 39 (D): N 124.776 124.776 120.775 4.001 RESID 39 (D): HA 4.577 4.577 4.533 0.044 RESID 39 (D): C 175.068 175.068 176.560 -1.492 RESID 39 (D): CA 54.033 54.033 54.999 -0.966 RESID 39 (D): CB 37.454 37.454 41.525 -4.071 RESID 39 (D): H 8.783 8.783 8.357 0.426 RESID 40 (N): N 114.764 114.764 117.301 -2.537 RESID 40 (N): HA 4.262 4.262 4.324 -0.062 RESID 40 (N): C 171.530 171.530 174.722 -3.192 RESID 40 (N): CA 52.975 52.975 54.502 -1.527 RESID 40 (N): CB 34.180 34.180 38.430 -4.250 RESID 40 (N): H 9.467 9.467 8.464 1.003 RESID 41 (N): N 120.183 120.183 115.868 4.315 RESID 41 (N): HA 4.675 4.675 4.537 0.138 RESID 41 (N): C 171.964 171.964 174.296 -2.332 RESID 41 (N): CA 49.368 49.368 53.932 -4.564 RESID 41 (N): CB 36.398 36.398 39.573 -3.175 RESID 41 (N): H 7.729 7.729 7.882 -0.153 RESID 42 (K): N 119.700 119.700 117.248 2.452 RESID 42 (K): HA 4.355 4.355 5.160 -0.805 RESID 42 (K): CA 54.550 54.550 55.137 -0.587 RESID 42 (K): CB 30.627 30.627 35.942 -5.315 RESID 42 (K): H 8.496 8.496 8.050 0.446 RESID 43 (C): N 113.920 113.920 118.149 -4.229 RESID 43 (C): HA 5.344 5.344 5.560 -0.216 RESID 43 (C): C 169.725 169.725 173.177 -3.452 RESID 43 (C): CA 50.891 50.891 56.117 -5.226 RESID 43 (C): H 7.542 7.542 9.337 -1.795 RESID 44 (T): N 113.141 113.141 114.145 -1.004 RESID 44 (T): HA 5.229 5.229 5.159 0.070 RESID 44 (T): C 169.993 169.993 173.217 -3.224 RESID 44 (T): CA 57.308 57.308 60.760 -3.452 RESID 44 (T): CB 69.607 69.607 71.434 -1.827 RESID 44 (T): H 8.987 8.987 8.891 0.096 RESID 45 (V): N 121.909 121.909 123.436 -1.527 RESID 45 (V): HA 4.487 4.487 4.628 -0.141 RESID 45 (V): C 171.182 171.182 173.834 -2.652 RESID 45 (V): CA 58.069 58.069 61.471 -3.402 RESID 45 (V): CB 33.384 33.384 34.720 -1.336 RESID 45 (V): H 8.571 8.571 8.128 0.443 RESID 46 (D): N 126.446 126.446 126.375 0.071 RESID 46 (D): HA 5.327 5.327 5.461 -0.134 RESID 46 (D): C 175.630 175.630 176.782 -1.152 RESID 46 (D): CA 49.255 49.255 52.870 -3.615 RESID 46 (D): CB 40.051 40.051 44.709 -4.658 RESID 46 (D): H 8.566 8.566 8.466 0.100 RESID 47 (T): N 114.273 114.273 118.840 -4.567 RESID 47 (T): HA 4.185 4.185 4.390 -0.205 RESID 47 (T): C 173.322 173.322 175.344 -2.022 RESID 47 (T): CA 60.559 60.559 64.232 -3.673 RESID 47 (T): CB 66.582 66.582 69.270 -2.688 RESID 47 (T): H 9.087 9.087 8.823 0.264 RESID 48 (Y): N 123.848 123.848 121.961 1.887 RESID 48 (Y): HA 4.393 4.393 4.329 0.064 RESID 48 (Y): C 173.776 173.776 176.472 -2.696 RESID 48 (Y): CA 57.619 57.619 60.657 -3.038 RESID 48 (Y): CB 35.817 35.817 38.893 -3.076 RESID 48 (Y): H 8.818 8.818 8.196 0.622 RESID 49 (N): N 113.642 113.642 113.109 0.533 RESID 49 (N): HA 4.465 4.465 4.702 -0.237 RESID 49 (N): C 172.356 172.356 175.059 -2.703 RESID 49 (N): CA 49.231 49.231 52.688 -3.457 RESID 49 (N): CB 34.484 34.484 38.710 -4.226 RESID 49 (N): H 7.460 7.460 8.146 -0.686 RESID 50 (N): N 117.167 117.167 117.221 -0.054 RESID 50 (N): HA 4.190 4.190 4.464 -0.274 RESID 50 (N): C 170.581 170.581 173.583 -3.002 RESID 50 (N): CA 51.663 51.663 54.245 -2.582 RESID 50 (N): CB 34.202 34.202 36.704 -2.502 RESID 50 (N): H 7.886 7.886 7.944 -0.058 RESID 51 (A): N 121.083 121.083 121.091 -0.008 RESID 51 (A): HA 4.432 4.432 4.609 -0.177 RESID 51 (A): C 174.002 174.002 175.830 -1.828 RESID 51 (A): CA 49.603 49.603 51.328 -1.724 RESID 51 (A): CB 17.688 17.688 21.104 -3.416 RESID 51 (A): H 7.843 7.843 7.686 0.157 RESID 52 (V): N 125.592 125.592 119.565 6.027 RESID 52 (V): HA 4.899 4.899 5.298 -0.399 RESID 52 (V): C 171.449 171.449 174.714 -3.265 RESID 52 (V): CA 57.894 57.894 59.042 -1.148 RESID 52 (V): CB 32.369 32.369 34.385 -2.016 RESID 52 (V): H 8.241 8.241 8.293 -0.052 RESID 53 (D): N 125.731 125.731 126.613 -0.882 RESID 53 (D): HA 4.923 4.923 4.955 -0.032 RESID 53 (D): C 172.314 172.314 174.904 -2.590 RESID 53 (D): CA 50.331 50.331 53.731 -3.400 RESID 53 (D): CB 40.762 40.762 44.413 -3.651 RESID 53 (D): H 8.613 8.613 8.975 -0.362 RESID 54 (C): N 122.864 122.864 122.373 0.491 RESID 54 (C): HA 4.634 4.634 4.648 -0.014 RESID 54 (C): C 167.690 167.690 174.893 -7.203 RESID 54 (C): CA 51.047 51.047 57.960 -6.913 RESID 54 (C): CB 41.549 41.549 29.518 12.031 RESID 54 (C): H 8.627 8.627 8.818 -0.191 N HA C CA CB H RESID 3 (Y): -2.072 -0.010 -2.727 -3.720 -1.192 0.762 RESID 4 (T): -2.332 0.297 -2.548 -1.782 -1.889 0.152 RESID 5 (G): 0.752 ----- -0.493 -2.559 ----- 1.082 RESID 6 (K): 1.461 0.184 -1.628 -3.222 -1.149 0.360 RESID 7 (C): 3.466 0.650 -4.408 -5.265 11.312 1.713 RESID 8 (T): -1.568 0.017 -3.000 -2.990 -2.523 0.637 RESID 9 (K): 2.917 -0.590 -0.081 -1.128 -1.208 0.188 RESID 10 (S): 1.437 ----- 1.119 -0.567 ----- 1.325 RESID 11 (K): -3.255 -0.278 -3.427 -2.445 -1.754 -1.069 RESID 12 (N): 2.164 0.091 -1.894 -3.341 -2.780 -0.512 RESID 13 (E): 0.375 -0.050 -3.831 -2.396 0.868 -0.390 RESID 14 (C): 0.652 -0.420 -4.577 -6.705 9.333 0.658 RESID 15 (K): -10.625 -0.541 -2.077 -3.717 -2.860 0.211 RESID 16 (Y): 6.678 -0.162 -4.966 -2.850 -3.366 0.073 RESID 17 (K): -1.297 -0.430 -2.989 -3.365 -2.990 -0.337 RESID 18 (N): -2.335 -0.170 -2.383 -3.554 -3.712 -0.388 RESID 19 (D): -1.852 -0.076 -2.949 -2.689 -3.197 -0.502 RESID 20 (A): 0.458 0.169 -3.063 -3.628 -3.168 -0.343 RESID 21 (G): 21.206 ----- -3.851 -2.375 ----- 0.066 RESID 22 (K): -2.110 0.022 -1.101 -4.250 -2.563 -0.106 RESID 23 (D): 5.988 -0.535 -3.611 -0.268 -3.188 0.420 RESID 24 (T): 3.919 -0.476 -5.499 -1.813 -2.584 0.219 RESID 25 (F): -1.852 -0.225 -1.467 -1.764 -1.998 0.530 RESID 26 (I): -0.060 0.074 -4.058 -2.543 -3.343 -0.074 RESID 27 (K): 2.685 -0.117 -1.031 -1.033 -2.731 0.061 RESID 28 (C): -3.070 -0.255 -3.737 -4.536 9.867 -0.252 RESID 30 (K): -3.445 -0.402 -2.765 -2.621 -2.042 -0.590 RESID 31 (F): -2.193 0.012 -3.506 -4.436 -2.145 -1.487 RESID 32 (D): -1.244 -0.256 -3.116 -1.845 -2.906 -0.078 RESID 33 (N): -2.625 -0.008 -2.883 -2.744 -3.956 0.116 RESID 34 (K): -1.868 0.312 -2.325 -4.044 -2.271 -0.102 RESID 35 (K): -1.680 -0.181 -2.079 -2.635 -4.469 -0.928 RESID 36 (C): -2.909 -0.098 -1.566 -5.938 12.503 -0.049 RESID 37 (T): 2.770 -0.182 -1.636 -2.816 -1.114 1.399 RESID 38 (K): 1.554 -0.378 -3.905 -0.445 -3.386 -0.235 RESID 39 (D): 4.001 0.044 -1.492 -0.966 -4.071 0.426 RESID 40 (N): -2.537 -0.062 -3.192 -1.527 -4.250 1.003 RESID 41 (N): 4.315 0.138 -2.332 -4.564 -3.175 -0.153 RESID 42 (K): 2.452 -0.805 ----- -0.587 -5.315 0.446 RESID 43 (C): -4.229 -0.216 -3.452 -5.226 ----- -1.795 RESID 44 (T): -1.004 0.070 -3.224 -3.452 -1.827 0.096 RESID 45 (V): -1.527 -0.141 -2.652 -3.402 -1.336 0.443 RESID 46 (D): 0.071 -0.134 -1.152 -3.615 -4.658 0.100 RESID 47 (T): -4.567 -0.205 -2.022 -3.673 -2.688 0.264 RESID 48 (Y): 1.887 0.064 -2.696 -3.038 -3.076 0.622 RESID 49 (N): 0.533 -0.237 -2.703 -3.457 -4.226 -0.686 RESID 50 (N): -0.054 -0.274 -3.002 -2.582 -2.502 -0.058 RESID 51 (A): -0.008 -0.177 -1.828 -1.724 -3.416 0.157 RESID 52 (V): 6.027 -0.399 -3.265 -1.148 -2.016 -0.052 RESID 53 (D): -0.882 -0.032 -2.590 -3.400 -3.651 -0.362 RESID 54 (C): 0.491 -0.014 -7.203 -6.913 12.031 -0.191 DATA CS_STAT_INFO N RMS: 4.224 ppm Count: 52 Average Difference: -0.300 +/- 4.254 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 53 Average Difference: 0.119 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 3.049 ppm Count: 51 Average Difference: 2.728 +/- 1.375 ppm DATA CS_STAT_INFO CA RMS: 3.322 ppm Count: 52 Average Difference: 2.976 +/- 1.491 ppm DATA CS_STAT_INFO CB RMS: 4.543 ppm Count: 48 Average Difference: 1.299 +/- 4.399 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 52 Average Difference: -0.066 +/- 0.656 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 119.328 0.475 RESID 2 (K): HA 5.249 5.249 5.290 -0.041 RESID 2 (K): C 172.912 172.912 175.341 -2.429 RESID 2 (K): CA 52.189 52.189 55.102 -2.913 RESID 2 (K): CB 31.708 31.708 34.710 -3.002 RESID 2 (K): H 8.180 8.180 8.056 0.124 RESID 3 (Y): N 122.744 122.744 123.372 -0.628 RESID 3 (Y): HA 4.796 4.796 4.767 0.029 RESID 3 (Y): C 172.523 172.523 174.969 -2.446 RESID 3 (Y): CA 53.741 53.741 57.270 -3.529 RESID 3 (Y): CB 39.690 39.690 41.303 -1.613 RESID 3 (Y): H 8.951 8.951 8.635 0.316 RESID 4 (T): N 117.010 117.010 119.483 -2.473 RESID 4 (T): HA 5.012 5.012 4.631 0.381 RESID 4 (T): C 171.489 171.489 174.135 -2.646 RESID 4 (T): CA 58.808 58.808 60.907 -2.099 RESID 4 (T): CB 67.837 67.837 69.764 -1.927 RESID 4 (T): H 8.870 8.870 8.708 0.162 RESID 5 (G): N 115.340 115.340 114.274 1.066 RESID 5 (G): C 171.505 171.505 171.972 -0.467 RESID 5 (G): CA 42.066 42.066 44.801 -2.735 RESID 5 (G): H 9.116 9.116 7.972 1.144 RESID 6 (K): N 121.120 121.120 119.565 1.555 RESID 6 (K): HA 5.389 5.389 5.297 0.092 RESID 6 (K): C 174.162 174.162 175.757 -1.595 RESID 6 (K): CA 51.644 51.644 54.800 -3.156 RESID 6 (K): CB 34.997 34.997 36.082 -1.085 RESID 6 (K): H 8.408 8.408 8.122 0.286 RESID 7 (C): N 122.530 122.530 119.167 3.363 RESID 7 (C): HA 6.332 6.332 5.669 0.663 RESID 7 (C): C 169.635 169.635 173.782 -4.147 RESID 7 (C): CA 50.410 50.410 55.594 -5.184 RESID 7 (C): CB 42.645 42.645 31.433 11.212 RESID 7 (C): H 9.795 9.795 8.701 1.094 RESID 8 (T): N 112.909 112.909 113.669 -0.760 RESID 8 (T): HA 4.690 4.690 4.823 -0.133 RESID 8 (T): C 172.048 172.048 175.364 -3.316 RESID 8 (T): CA 57.291 57.291 59.739 -2.448 RESID 8 (T): CB 68.608 68.608 71.659 -3.051 RESID 8 (T): H 8.630 8.630 8.017 0.613 RESID 9 (K): N 127.151 127.151 122.595 4.556 RESID 9 (K): HA 3.558 3.558 4.301 -0.743 RESID 9 (K): C 176.697 176.697 176.968 -0.271 RESID 9 (K): CA 57.196 57.196 58.291 -1.095 RESID 9 (K): CB 31.079 31.079 31.875 -0.795 RESID 9 (K): H 8.916 8.916 8.515 0.401 RESID 10 (S): N 116.323 116.323 115.487 0.836 RESID 10 (S): C 176.174 176.174 175.358 0.816 RESID 10 (S): CA 59.045 59.045 60.511 -1.466 RESID 10 (S): H 9.391 9.391 8.227 1.164 RESID 11 (K): N 116.908 116.908 119.402 -2.494 RESID 11 (K): HA 4.151 4.151 4.331 -0.180 RESID 11 (K): C 173.027 173.027 176.234 -3.207 RESID 11 (K): CA 53.362 53.362 55.950 -2.587 RESID 11 (K): CB 30.550 30.550 32.486 -1.937 RESID 11 (K): H 7.079 7.079 8.211 -1.132 RESID 12 (N): N 120.313 120.313 116.766 3.547 RESID 12 (N): HA 4.585 4.585 4.462 0.123 RESID 12 (N): C 171.411 171.411 173.235 -1.824 RESID 12 (N): CA 50.874 50.874 54.299 -3.425 RESID 12 (N): CB 34.483 34.483 37.651 -3.168 RESID 12 (N): H 7.589 7.589 8.136 -0.547 RESID 13 (E): N 114.653 114.653 114.379 0.274 RESID 13 (E): HA 4.874 4.874 4.931 -0.057 RESID 13 (E): C 170.929 170.929 174.618 -3.689 RESID 13 (E): CA 52.029 52.029 54.239 -2.210 RESID 13 (E): CB 33.773 33.773 33.271 0.502 RESID 13 (E): H 7.237 7.237 7.632 -0.395 RESID 14 (C): N 123.273 123.273 121.941 1.332 RESID 14 (C): HA 4.632 4.632 5.019 -0.387 RESID 14 (C): C 168.900 168.900 173.423 -4.523 RESID 14 (C): CA 51.114 51.114 57.516 -6.402 RESID 14 (C): CB 39.542 39.542 30.464 9.078 RESID 14 (C): H 9.637 9.637 9.141 0.496 RESID 15 (K): N 111.712 111.712 122.753 -11.041 RESID 15 (K): HA 4.928 4.928 5.391 -0.463 RESID 15 (K): C 172.655 172.655 174.852 -2.197 RESID 15 (K): CA 51.435 51.435 54.952 -3.517 RESID 15 (K): CB 31.472 31.472 34.095 -2.623 RESID 15 (K): H 8.620 8.620 8.437 0.183 RESID 16 (Y): N 126.641 126.641 119.738 6.903 RESID 16 (Y): HA 4.905 4.905 5.092 -0.187 RESID 16 (Y): C 168.924 168.924 174.050 -5.126 RESID 16 (Y): CA 52.093 52.093 54.874 -2.781 RESID 16 (Y): CB 38.479 38.479 41.940 -3.461 RESID 16 (Y): H 8.993 8.993 8.836 0.157 RESID 17 (K): N 120.730 120.730 121.884 -1.154 RESID 17 (K): HA 4.414 4.414 4.855 -0.441 RESID 17 (K): C 173.386 173.386 176.202 -2.816 RESID 17 (K): CA 51.694 51.694 54.956 -3.262 RESID 17 (K): CB 30.894 30.894 34.146 -3.252 RESID 17 (K): H 8.414 8.414 8.749 -0.335 RESID 18 (N): N 122.104 122.104 124.173 -2.069 RESID 18 (N): HA 4.096 4.096 4.354 -0.258 RESID 18 (N): C 173.990 173.990 176.512 -2.522 RESID 18 (N): CA 48.158 48.158 52.013 -3.855 RESID 18 (N): CB 35.143 35.143 38.842 -3.699 RESID 18 (N): H 7.729 7.729 8.159 -0.430 RESID 19 (D): N 117.316 117.316 119.665 -2.349 RESID 19 (D): HA 4.373 4.373 4.452 -0.079 RESID 19 (D): C 173.929 173.929 176.934 -3.005 RESID 19 (D): CA 54.265 54.265 56.683 -2.418 RESID 19 (D): CB 37.359 37.359 40.500 -3.141 RESID 19 (D): H 8.231 8.231 8.810 -0.579 RESID 20 (A): N 120.814 120.814 120.447 0.367 RESID 20 (A): HA 4.395 4.395 4.291 0.104 RESID 20 (A): C 174.854 174.854 178.475 -3.621 RESID 20 (A): CA 48.765 48.765 52.476 -3.711 RESID 20 (A): CB 16.013 16.013 18.926 -2.913 RESID 20 (A): H 7.413 7.413 8.124 -0.711 RESID 21 (G): N 126.585 126.585 106.501 20.084 RESID 21 (G): C 171.015 171.015 174.637 -3.622 RESID 21 (G): CA 42.827 42.827 45.352 -2.525 RESID 21 (G): H 8.162 8.162 8.098 0.064 RESID 22 (K): N 120.322 120.322 121.642 -1.320 RESID 22 (K): HA 4.317 4.317 4.337 -0.020 RESID 22 (K): C 174.076 174.076 174.968 -0.892 RESID 22 (K): CA 51.436 51.436 55.611 -4.175 RESID 22 (K): CB 30.576 30.576 33.385 -2.809 RESID 22 (K): H 7.676 7.676 7.678 -0.002 RESID 23 (D): N 126.455 126.455 121.064 5.391 RESID 23 (D): HA 4.262 4.262 4.787 -0.525 RESID 23 (D): C 172.391 172.391 176.016 -3.625 RESID 23 (D): CA 52.973 52.973 53.273 -0.300 RESID 23 (D): CB 38.123 38.123 41.183 -3.060 RESID 23 (D): H 8.619 8.619 8.272 0.347 RESID 24 (T): N 122.762 122.762 119.552 3.210 RESID 24 (T): HA 4.009 4.009 4.383 -0.374 RESID 24 (T): C 167.562 167.562 172.824 -5.262 RESID 24 (T): CA 59.223 59.223 61.307 -2.084 RESID 24 (T): CB 67.985 67.985 70.375 -2.390 RESID 24 (T): H 8.773 8.773 8.807 -0.034 RESID 25 (F): N 122.224 122.224 124.055 -1.831 RESID 25 (F): HA 5.382 5.382 5.542 -0.160 RESID 25 (F): C 172.781 172.781 174.329 -1.548 RESID 25 (F): CA 53.597 53.597 55.167 -1.570 RESID 25 (F): CB 39.245 39.245 41.294 -2.049 RESID 25 (F): H 8.314 8.314 7.609 0.705 RESID 26 (I): N 123.050 123.050 123.969 -0.919 RESID 26 (I): HA 4.616 4.616 4.616 0.000 RESID 26 (I): C 170.373 170.373 174.446 -4.073 RESID 26 (I): CA 56.844 56.844 59.714 -2.870 RESID 26 (I): CB 39.475 39.475 42.826 -3.351 RESID 26 (I): H 9.093 9.093 9.184 -0.091 RESID 27 (K): N 126.928 126.928 124.992 1.936 RESID 27 (K): HA 4.191 4.191 4.316 -0.125 RESID 27 (K): C 174.551 174.551 175.863 -1.312 RESID 27 (K): CA 55.166 55.166 55.877 -0.711 RESID 27 (K): CB 29.580 29.580 32.123 -2.543 RESID 27 (K): H 8.309 8.309 8.204 0.105 RESID 28 (C): N 119.357 119.357 121.946 -2.589 RESID 28 (C): HA 4.572 4.572 4.834 -0.262 RESID 28 (C): C 169.287 169.287 173.051 -3.764 RESID 28 (C): CA 52.541 52.541 57.251 -4.710 RESID 28 (C): CB 38.587 38.587 28.691 9.896 RESID 28 (C): H 8.414 8.414 8.630 -0.216 RESID 30 (K): N 116.481 116.481 120.202 -3.721 RESID 30 (K): HA 3.956 3.956 4.291 -0.335 RESID 30 (K): C 173.819 173.819 176.034 -2.215 RESID 30 (K): CA 53.497 53.497 56.313 -2.816 RESID 30 (K): CB 30.090 30.090 32.288 -2.199 RESID 30 (K): H 8.004 8.004 8.374 -0.370 RESID 31 (F): N 116.963 116.963 118.370 -1.407 RESID 31 (F): HA 4.477 4.477 4.501 -0.024 RESID 31 (F): C 173.518 173.518 177.400 -3.882 RESID 31 (F): CA 54.044 54.044 58.411 -4.367 RESID 31 (F): CB 37.643 37.643 40.085 -2.442 RESID 31 (F): H 6.424 6.424 7.785 -1.361 RESID 32 (D): N 121.612 121.612 122.346 -0.734 RESID 32 (D): HA 4.136 4.136 4.426 -0.290 RESID 32 (D): C 173.688 173.688 176.637 -2.949 RESID 32 (D): CA 54.793 54.793 56.625 -1.832 RESID 32 (D): CB 37.892 37.892 40.791 -2.899 RESID 32 (D): H 8.800 8.800 8.909 -0.109 RESID 33 (N): N 113.168 113.168 117.047 -3.879 RESID 33 (N): HA 4.563 4.563 4.621 -0.058 RESID 33 (N): C 172.656 172.656 175.488 -2.832 RESID 33 (N): CA 51.362 51.362 54.303 -2.941 RESID 33 (N): CB 34.754 34.754 38.704 -3.950 RESID 33 (N): H 8.455 8.455 8.571 -0.116 RESID 34 (K): N 117.622 117.622 118.207 -0.585 RESID 34 (K): HA 4.864 4.864 4.611 0.253 RESID 34 (K): C 171.666 171.666 173.928 -2.262 RESID 34 (K): CA 52.148 52.148 56.339 -4.191 RESID 34 (K): CB 32.813 32.813 35.332 -2.519 RESID 34 (K): H 7.676 7.676 7.784 -0.108 RESID 35 (K): N 116.880 116.880 118.194 -1.314 RESID 35 (K): HA 4.499 4.499 4.676 -0.177 RESID 35 (K): C 172.133 172.133 174.463 -2.330 RESID 35 (K): CA 52.155 52.155 54.903 -2.748 RESID 35 (K): CB 30.775 30.775 35.363 -4.588 RESID 35 (K): H 6.927 6.927 7.951 -1.024 RESID 36 (C): N 117.678 117.678 120.985 -3.307 RESID 36 (C): HA 4.687 4.687 4.763 -0.076 RESID 36 (C): C 174.909 174.909 176.444 -1.535 RESID 36 (C): CA 53.356 53.356 58.796 -5.440 RESID 36 (C): CB 38.703 38.703 26.487 12.216 RESID 36 (C): H 8.572 8.572 8.701 -0.129 RESID 37 (T): N 121.872 121.872 120.539 1.333 RESID 37 (T): HA 4.219 4.219 4.370 -0.151 RESID 37 (T): C 172.565 172.565 174.250 -1.685 RESID 37 (T): CA 60.478 60.478 62.917 -2.439 RESID 37 (T): CB 68.235 68.235 69.642 -1.407 RESID 37 (T): H 10.105 10.105 8.582 1.523 RESID 38 (K): N 122.020 122.020 121.091 0.929 RESID 38 (K): HA 4.155 4.155 4.515 -0.360 RESID 38 (K): C 170.713 170.713 174.699 -3.986 RESID 38 (K): CA 53.865 53.865 55.041 -1.177 RESID 38 (K): CB 32.499 32.499 35.672 -3.173 RESID 38 (K): H 7.258 7.258 7.685 -0.427 RESID 39 (D): N 124.776 124.776 120.754 4.022 RESID 39 (D): HA 4.577 4.577 4.511 0.066 RESID 39 (D): C 175.068 175.068 176.617 -1.549 RESID 39 (D): CA 54.033 54.033 54.443 -0.410 RESID 39 (D): CB 37.454 37.454 41.357 -3.903 RESID 39 (D): H 8.783 8.783 8.554 0.229 RESID 40 (N): N 114.764 114.764 115.600 -0.836 RESID 40 (N): HA 4.262 4.262 4.267 -0.005 RESID 40 (N): C 171.530 171.530 174.832 -3.302 RESID 40 (N): CA 52.975 52.975 54.370 -1.395 RESID 40 (N): CB 34.180 34.180 38.366 -4.186 RESID 40 (N): H 9.467 9.467 8.404 1.063 RESID 41 (N): N 120.183 120.183 115.050 5.133 RESID 41 (N): HA 4.675 4.675 4.523 0.152 RESID 41 (N): C 171.964 171.964 174.764 -2.800 RESID 41 (N): CA 49.368 49.368 54.627 -5.259 RESID 41 (N): CB 36.398 36.398 39.735 -3.337 RESID 41 (N): H 7.729 7.729 7.930 -0.201 RESID 42 (K): N 119.700 119.700 117.512 2.188 RESID 42 (K): HA 4.355 4.355 5.254 -0.899 RESID 42 (K): CA 54.550 54.550 55.395 -0.845 RESID 42 (K): CB 30.627 30.627 36.174 -5.547 RESID 42 (K): H 8.496 8.496 8.013 0.483 RESID 43 (C): N 113.920 113.920 117.848 -3.928 RESID 43 (C): HA 5.344 5.344 5.403 -0.059 RESID 43 (C): C 169.725 169.725 173.975 -4.250 RESID 43 (C): CA 50.891 50.891 57.073 -6.182 RESID 43 (C): H 7.542 7.542 9.148 -1.606 RESID 44 (T): N 113.141 113.141 114.482 -1.341 RESID 44 (T): HA 5.229 5.229 5.099 0.130 RESID 44 (T): C 169.993 169.993 173.150 -3.157 RESID 44 (T): CA 57.308 57.308 61.185 -3.877 RESID 44 (T): CB 69.607 69.607 71.526 -1.919 RESID 44 (T): H 8.987 8.987 9.032 -0.045 RESID 45 (V): N 121.909 121.909 122.983 -1.074 RESID 45 (V): HA 4.487 4.487 4.631 -0.144 RESID 45 (V): C 171.182 171.182 173.822 -2.640 RESID 45 (V): CA 58.069 58.069 61.028 -2.959 RESID 45 (V): CB 33.384 33.384 34.639 -1.255 RESID 45 (V): H 8.571 8.571 8.312 0.259 RESID 46 (D): N 126.446 126.446 127.724 -1.278 RESID 46 (D): HA 5.327 5.327 5.532 -0.205 RESID 46 (D): C 175.630 175.630 177.029 -1.399 RESID 46 (D): CA 49.255 49.255 52.856 -3.601 RESID 46 (D): CB 40.051 40.051 44.578 -4.527 RESID 46 (D): H 8.566 8.566 8.606 -0.040 RESID 47 (T): N 114.273 114.273 119.268 -4.995 RESID 47 (T): HA 4.185 4.185 4.404 -0.219 RESID 47 (T): C 173.322 173.322 175.382 -2.060 RESID 47 (T): CA 60.559 60.559 63.953 -3.394 RESID 47 (T): CB 66.582 66.582 69.181 -2.599 RESID 47 (T): H 9.087 9.087 8.676 0.411 RESID 48 (Y): N 123.848 123.848 121.260 2.588 RESID 48 (Y): HA 4.393 4.393 4.367 0.026 RESID 48 (Y): C 173.776 173.776 176.797 -3.021 RESID 48 (Y): CA 57.619 57.619 60.926 -3.307 RESID 48 (Y): CB 35.817 35.817 39.047 -3.230 RESID 48 (Y): H 8.818 8.818 7.903 0.915 RESID 49 (N): N 113.642 113.642 114.130 -0.488 RESID 49 (N): HA 4.465 4.465 4.748 -0.283 RESID 49 (N): C 172.356 172.356 174.886 -2.530 RESID 49 (N): CA 49.231 49.231 53.008 -3.777 RESID 49 (N): CB 34.484 34.484 38.579 -4.095 RESID 49 (N): H 7.460 7.460 8.236 -0.776 RESID 50 (N): N 117.167 117.167 117.919 -0.752 RESID 50 (N): HA 4.190 4.190 4.449 -0.259 RESID 50 (N): C 170.581 170.581 173.456 -2.875 RESID 50 (N): CA 51.663 51.663 54.234 -2.571 RESID 50 (N): CB 34.202 34.202 37.012 -2.810 RESID 50 (N): H 7.886 7.886 8.007 -0.121 RESID 51 (A): N 121.083 121.083 120.301 0.782 RESID 51 (A): HA 4.432 4.432 4.611 -0.179 RESID 51 (A): C 174.002 174.002 175.942 -1.940 RESID 51 (A): CA 49.603 49.603 51.232 -1.629 RESID 51 (A): CB 17.688 17.688 20.984 -3.296 RESID 51 (A): H 7.843 7.843 7.439 0.404 RESID 52 (V): N 125.592 125.592 119.282 6.310 RESID 52 (V): HA 4.899 4.899 5.247 -0.348 RESID 52 (V): C 171.449 171.449 174.873 -3.424 RESID 52 (V): CA 57.894 57.894 60.263 -2.369 RESID 52 (V): CB 32.369 32.369 34.505 -2.136 RESID 52 (V): H 8.241 8.241 8.285 -0.044 RESID 53 (D): N 125.731 125.731 126.497 -0.766 RESID 53 (D): HA 4.923 4.923 4.989 -0.066 RESID 53 (D): C 172.314 172.314 175.058 -2.744 RESID 53 (D): CA 50.331 50.331 53.617 -3.286 RESID 53 (D): CB 40.762 40.762 44.873 -4.111 RESID 53 (D): H 8.613 8.613 8.948 -0.335 RESID 54 (C): N 122.864 122.864 122.241 0.623 RESID 54 (C): HA 4.634 4.634 4.664 -0.030 RESID 54 (C): C 167.690 167.690 175.051 -7.361 RESID 54 (C): CA 51.047 51.047 58.174 -7.127 RESID 54 (C): CB 41.549 41.549 29.713 11.836 RESID 54 (C): H 8.627 8.627 8.822 -0.195 N HA C CA CB H RESID 3 (Y): -0.628 0.029 -2.446 -3.529 -1.613 0.316 RESID 4 (T): -2.473 0.381 -2.646 -2.099 -1.927 0.162 RESID 5 (G): 1.066 ----- -0.467 -2.735 ----- 1.144 RESID 6 (K): 1.555 0.092 -1.595 -3.156 -1.085 0.286 RESID 7 (C): 3.363 0.663 -4.147 -5.184 11.212 1.094 RESID 8 (T): -0.760 -0.133 -3.316 -2.448 -3.051 0.613 RESID 9 (K): 4.556 -0.743 -0.271 -1.095 -0.795 0.401 RESID 10 (S): 0.836 ----- 0.816 -1.466 ----- 1.164 RESID 11 (K): -2.494 -0.180 -3.207 -2.587 -1.937 -1.132 RESID 12 (N): 3.547 0.123 -1.824 -3.425 -3.168 -0.547 RESID 13 (E): 0.274 -0.057 -3.689 -2.210 0.502 -0.395 RESID 14 (C): 1.332 -0.387 -4.523 -6.402 9.078 0.496 RESID 15 (K): -11.041 -0.463 -2.197 -3.517 -2.623 0.183 RESID 16 (Y): 6.903 -0.187 -5.126 -2.781 -3.461 0.157 RESID 17 (K): -1.154 -0.441 -2.816 -3.262 -3.252 -0.335 RESID 18 (N): -2.069 -0.258 -2.522 -3.855 -3.699 -0.430 RESID 19 (D): -2.349 -0.079 -3.005 -2.418 -3.141 -0.579 RESID 20 (A): 0.367 0.104 -3.621 -3.711 -2.913 -0.711 RESID 21 (G): 20.084 ----- -3.622 -2.525 ----- 0.064 RESID 22 (K): -1.320 -0.020 -0.892 -4.175 -2.809 -0.002 RESID 23 (D): 5.391 -0.525 -3.625 -0.300 -3.060 0.347 RESID 24 (T): 3.210 -0.374 -5.262 -2.084 -2.390 -0.034 RESID 25 (F): -1.831 -0.160 -1.548 -1.570 -2.049 0.705 RESID 26 (I): -0.919 0.000 -4.073 -2.870 -3.351 -0.091 RESID 27 (K): 1.936 -0.125 -1.312 -0.711 -2.543 0.105 RESID 28 (C): -2.589 -0.262 -3.764 -4.710 9.896 -0.216 RESID 30 (K): -3.721 -0.335 -2.215 -2.816 -2.199 -0.370 RESID 31 (F): -1.407 -0.024 -3.882 -4.367 -2.442 -1.361 RESID 32 (D): -0.734 -0.290 -2.949 -1.832 -2.899 -0.109 RESID 33 (N): -3.879 -0.058 -2.832 -2.941 -3.950 -0.116 RESID 34 (K): -0.585 0.253 -2.262 -4.191 -2.519 -0.108 RESID 35 (K): -1.314 -0.177 -2.330 -2.748 -4.588 -1.024 RESID 36 (C): -3.307 -0.076 -1.535 -5.440 12.216 -0.129 RESID 37 (T): 1.333 -0.151 -1.685 -2.439 -1.407 1.523 RESID 38 (K): 0.929 -0.360 -3.986 -1.177 -3.173 -0.427 RESID 39 (D): 4.022 0.066 -1.549 -0.410 -3.903 0.229 RESID 40 (N): -0.836 -0.005 -3.302 -1.395 -4.186 1.063 RESID 41 (N): 5.133 0.152 -2.800 -5.259 -3.337 -0.201 RESID 42 (K): 2.188 -0.899 ----- -0.845 -5.547 0.483 RESID 43 (C): -3.928 -0.059 -4.250 -6.182 ----- -1.606 RESID 44 (T): -1.341 0.130 -3.157 -3.877 -1.919 -0.045 RESID 45 (V): -1.074 -0.144 -2.640 -2.959 -1.255 0.259 RESID 46 (D): -1.278 -0.205 -1.399 -3.601 -4.527 -0.040 RESID 47 (T): -4.995 -0.219 -2.060 -3.394 -2.599 0.411 RESID 48 (Y): 2.588 0.026 -3.021 -3.307 -3.230 0.915 RESID 49 (N): -0.488 -0.283 -2.530 -3.777 -4.095 -0.776 RESID 50 (N): -0.752 -0.259 -2.875 -2.571 -2.810 -0.121 RESID 51 (A): 0.782 -0.179 -1.940 -1.629 -3.296 0.404 RESID 52 (V): 6.310 -0.348 -3.424 -2.369 -2.136 -0.044 RESID 53 (D): -0.766 -0.066 -2.744 -3.286 -4.111 -0.335 RESID 54 (C): 0.623 -0.030 -7.361 -7.127 11.836 -0.195 DATA CS_STAT_INFO N RMS: 4.144 ppm Count: 52 Average Difference: -0.361 +/- 4.169 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 53 Average Difference: 0.131 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 3.090 ppm Count: 51 Average Difference: 2.782 +/- 1.360 ppm DATA CS_STAT_INFO CA RMS: 3.368 ppm Count: 52 Average Difference: 3.032 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 4.544 ppm Count: 48 Average Difference: 1.401 +/- 4.368 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 52 Average Difference: -0.022 +/- 0.628 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 119.260 0.543 RESID 2 (K): HA 5.249 5.249 4.595 0.654 RESID 2 (K): C 172.912 172.912 175.403 -2.491 RESID 2 (K): CA 52.189 52.189 55.240 -3.051 RESID 2 (K): CB 31.708 31.708 33.452 -1.744 RESID 2 (K): H 8.180 8.180 7.554 0.626 RESID 3 (Y): N 122.744 122.744 122.748 -0.004 RESID 3 (Y): HA 4.796 4.796 4.754 0.042 RESID 3 (Y): C 172.523 172.523 175.111 -2.588 RESID 3 (Y): CA 53.741 53.741 56.132 -2.390 RESID 3 (Y): CB 39.690 39.690 41.035 -1.345 RESID 3 (Y): H 8.951 8.951 8.553 0.398 RESID 4 (T): N 117.010 117.010 120.001 -2.991 RESID 4 (T): HA 5.012 5.012 4.671 0.341 RESID 4 (T): C 171.489 171.489 174.393 -2.904 RESID 4 (T): CA 58.808 58.808 61.510 -2.702 RESID 4 (T): CB 67.837 67.837 69.653 -1.816 RESID 4 (T): H 8.870 8.870 8.572 0.298 RESID 5 (G): N 115.340 115.340 112.631 2.709 RESID 5 (G): C 171.505 171.505 172.157 -0.652 RESID 5 (G): CA 42.066 42.066 44.667 -2.602 RESID 5 (G): H 9.116 9.116 7.961 1.155 RESID 6 (K): N 121.120 121.120 119.335 1.785 RESID 6 (K): HA 5.389 5.389 5.285 0.104 RESID 6 (K): C 174.162 174.162 175.907 -1.745 RESID 6 (K): CA 51.644 51.644 54.713 -3.069 RESID 6 (K): CB 34.997 34.997 35.943 -0.946 RESID 6 (K): H 8.408 8.408 8.054 0.354 RESID 7 (C): N 122.530 122.530 119.171 3.359 RESID 7 (C): HA 6.332 6.332 5.667 0.665 RESID 7 (C): C 169.635 169.635 173.818 -4.183 RESID 7 (C): CA 50.410 50.410 55.868 -5.458 RESID 7 (C): CB 42.645 42.645 31.509 11.136 RESID 7 (C): H 9.795 9.795 8.254 1.541 RESID 8 (T): N 112.909 112.909 113.298 -0.389 RESID 8 (T): HA 4.690 4.690 4.620 0.070 RESID 8 (T): C 172.048 172.048 174.828 -2.780 RESID 8 (T): CA 57.291 57.291 60.025 -2.734 RESID 8 (T): CB 68.608 68.608 70.816 -2.208 RESID 8 (T): H 8.630 8.630 8.154 0.476 RESID 9 (K): N 127.151 127.151 124.079 3.072 RESID 9 (K): HA 3.558 3.558 4.070 -0.512 RESID 9 (K): C 176.697 176.697 176.882 -0.185 RESID 9 (K): CA 57.196 57.196 58.701 -1.505 RESID 9 (K): CB 31.079 31.079 32.409 -1.330 RESID 9 (K): H 8.916 8.916 8.620 0.296 RESID 10 (S): N 116.323 116.323 114.242 2.081 RESID 10 (S): C 176.174 176.174 175.402 0.772 RESID 10 (S): CA 59.045 59.045 60.508 -1.463 RESID 10 (S): H 9.391 9.391 8.063 1.328 RESID 11 (K): N 116.908 116.908 120.180 -3.272 RESID 11 (K): HA 4.151 4.151 4.281 -0.130 RESID 11 (K): C 173.027 173.027 176.453 -3.426 RESID 11 (K): CA 53.362 53.362 56.053 -2.691 RESID 11 (K): CB 30.550 30.550 32.481 -1.931 RESID 11 (K): H 7.079 7.079 8.254 -1.175 RESID 12 (N): N 120.313 120.313 117.937 2.376 RESID 12 (N): HA 4.585 4.585 4.525 0.060 RESID 12 (N): C 171.411 171.411 173.305 -1.894 RESID 12 (N): CA 50.874 50.874 54.217 -3.343 RESID 12 (N): CB 34.483 34.483 37.272 -2.789 RESID 12 (N): H 7.589 7.589 7.964 -0.375 RESID 13 (E): N 114.653 114.653 117.411 -2.758 RESID 13 (E): HA 4.874 4.874 4.895 -0.021 RESID 13 (E): C 170.929 170.929 174.930 -4.001 RESID 13 (E): CA 52.029 52.029 55.030 -3.001 RESID 13 (E): CB 33.773 33.773 32.718 1.055 RESID 13 (E): H 7.237 7.237 7.734 -0.497 RESID 14 (C): N 123.273 123.273 125.387 -2.114 RESID 14 (C): HA 4.632 4.632 5.054 -0.422 RESID 14 (C): C 168.900 168.900 173.304 -4.404 RESID 14 (C): CA 51.114 51.114 57.155 -6.041 RESID 14 (C): CB 39.542 39.542 30.686 8.856 RESID 14 (C): H 9.637 9.637 9.133 0.504 RESID 15 (K): N 111.712 111.712 124.448 -12.736 RESID 15 (K): HA 4.928 4.928 5.038 -0.110 RESID 15 (K): C 172.655 172.655 174.516 -1.861 RESID 15 (K): CA 51.435 51.435 55.038 -3.603 RESID 15 (K): CB 31.472 31.472 35.441 -3.969 RESID 15 (K): H 8.620 8.620 8.617 0.003 RESID 16 (Y): N 126.641 126.641 121.237 5.404 RESID 16 (Y): HA 4.905 4.905 4.959 -0.054 RESID 16 (Y): C 168.924 168.924 173.454 -4.530 RESID 16 (Y): CA 52.093 52.093 55.539 -3.446 RESID 16 (Y): CB 38.479 38.479 41.114 -2.635 RESID 16 (Y): H 8.993 8.993 8.892 0.101 RESID 17 (K): N 120.730 120.730 121.835 -1.105 RESID 17 (K): HA 4.414 4.414 4.609 -0.195 RESID 17 (K): C 173.386 173.386 176.140 -2.754 RESID 17 (K): CA 51.694 51.694 55.283 -3.589 RESID 17 (K): CB 30.894 30.894 33.360 -2.466 RESID 17 (K): H 8.414 8.414 8.719 -0.305 RESID 18 (N): N 122.104 122.104 123.362 -1.258 RESID 18 (N): HA 4.096 4.096 4.141 -0.045 RESID 18 (N): C 173.990 173.990 176.098 -2.108 RESID 18 (N): CA 48.158 48.158 52.276 -4.118 RESID 18 (N): CB 35.143 35.143 39.428 -4.285 RESID 18 (N): H 7.729 7.729 8.062 -0.333 RESID 19 (D): N 117.316 117.316 120.231 -2.915 RESID 19 (D): HA 4.373 4.373 4.358 0.015 RESID 19 (D): C 173.929 173.929 177.034 -3.105 RESID 19 (D): CA 54.265 54.265 57.004 -2.739 RESID 19 (D): CB 37.359 37.359 40.447 -3.088 RESID 19 (D): H 8.231 8.231 8.717 -0.486 RESID 20 (A): N 120.814 120.814 120.177 0.637 RESID 20 (A): HA 4.395 4.395 4.225 0.170 RESID 20 (A): C 174.854 174.854 178.246 -3.392 RESID 20 (A): CA 48.765 48.765 52.695 -3.930 RESID 20 (A): CB 16.013 16.013 19.051 -3.038 RESID 20 (A): H 7.413 7.413 8.072 -0.659 RESID 21 (G): N 126.585 126.585 104.808 21.777 RESID 21 (G): C 171.015 171.015 173.854 -2.839 RESID 21 (G): CA 42.827 42.827 45.210 -2.383 RESID 21 (G): H 8.162 8.162 8.017 0.145 RESID 22 (K): N 120.322 120.322 121.551 -1.229 RESID 22 (K): HA 4.317 4.317 4.327 -0.010 RESID 22 (K): C 174.076 174.076 175.437 -1.361 RESID 22 (K): CA 51.436 51.436 55.763 -4.327 RESID 22 (K): CB 30.576 30.576 33.230 -2.654 RESID 22 (K): H 7.676 7.676 7.735 -0.059 RESID 23 (D): N 126.455 126.455 121.925 4.530 RESID 23 (D): HA 4.262 4.262 4.559 -0.297 RESID 23 (D): C 172.391 172.391 175.776 -3.385 RESID 23 (D): CA 52.973 52.973 55.260 -2.287 RESID 23 (D): CB 38.123 38.123 41.399 -3.276 RESID 23 (D): H 8.619 8.619 8.407 0.212 RESID 24 (T): N 122.762 122.762 119.142 3.620 RESID 24 (T): HA 4.009 4.009 4.465 -0.456 RESID 24 (T): C 167.562 167.562 172.268 -4.706 RESID 24 (T): CA 59.223 59.223 59.958 -0.735 RESID 24 (T): CB 67.985 67.985 70.439 -2.454 RESID 24 (T): H 8.773 8.773 8.901 -0.128 RESID 25 (F): N 122.224 122.224 121.877 0.347 RESID 25 (F): HA 5.382 5.382 5.158 0.224 RESID 25 (F): C 172.781 172.781 173.503 -0.722 RESID 25 (F): CA 53.597 53.597 55.059 -1.462 RESID 25 (F): CB 39.245 39.245 41.435 -2.191 RESID 25 (F): H 8.314 8.314 7.571 0.743 RESID 26 (I): N 123.050 123.050 123.017 0.033 RESID 26 (I): HA 4.616 4.616 4.546 0.070 RESID 26 (I): C 170.373 170.373 173.978 -3.605 RESID 26 (I): CA 56.844 56.844 59.124 -2.280 RESID 26 (I): CB 39.475 39.475 42.779 -3.304 RESID 26 (I): H 9.093 9.093 8.817 0.276 RESID 27 (K): N 126.928 126.928 124.486 2.442 RESID 27 (K): HA 4.191 4.191 4.652 -0.461 RESID 27 (K): C 174.551 174.551 175.230 -0.679 RESID 27 (K): CA 55.166 55.166 54.591 0.575 RESID 27 (K): CB 29.580 29.580 32.779 -3.199 RESID 27 (K): H 8.309 8.309 8.207 0.102 RESID 28 (C): N 119.357 119.357 122.303 -2.946 RESID 28 (C): HA 4.572 4.572 4.769 -0.197 RESID 28 (C): C 169.287 169.287 173.303 -4.016 RESID 28 (C): CA 52.541 52.541 57.315 -4.774 RESID 28 (C): CB 38.587 38.587 28.050 10.537 RESID 28 (C): H 8.414 8.414 8.499 -0.085 RESID 30 (K): N 116.481 116.481 117.396 -0.915 RESID 30 (K): HA 3.956 3.956 4.260 -0.304 RESID 30 (K): C 173.819 173.819 176.569 -2.750 RESID 30 (K): CA 53.497 53.497 56.240 -2.744 RESID 30 (K): CB 30.090 30.090 32.094 -2.004 RESID 30 (K): H 8.004 8.004 8.221 -0.217 RESID 31 (F): N 116.963 116.963 118.899 -1.936 RESID 31 (F): HA 4.477 4.477 4.496 -0.019 RESID 31 (F): C 173.518 173.518 177.084 -3.566 RESID 31 (F): CA 54.044 54.044 57.819 -3.775 RESID 31 (F): CB 37.643 37.643 39.479 -1.836 RESID 31 (F): H 6.424 6.424 7.520 -1.096 RESID 32 (D): N 121.612 121.612 121.760 -0.148 RESID 32 (D): HA 4.136 4.136 4.440 -0.304 RESID 32 (D): C 173.688 173.688 177.087 -3.399 RESID 32 (D): CA 54.793 54.793 56.554 -1.761 RESID 32 (D): CB 37.892 37.892 40.748 -2.856 RESID 32 (D): H 8.800 8.800 8.916 -0.116 RESID 33 (N): N 113.168 113.168 116.394 -3.226 RESID 33 (N): HA 4.563 4.563 4.569 -0.006 RESID 33 (N): C 172.656 172.656 175.243 -2.587 RESID 33 (N): CA 51.362 51.362 54.794 -3.432 RESID 33 (N): CB 34.754 34.754 39.050 -4.296 RESID 33 (N): H 8.455 8.455 8.235 0.220 RESID 34 (K): N 117.622 117.622 117.681 -0.059 RESID 34 (K): HA 4.864 4.864 4.501 0.363 RESID 34 (K): C 171.666 171.666 174.079 -2.413 RESID 34 (K): CA 52.148 52.148 56.131 -3.983 RESID 34 (K): CB 32.813 32.813 35.010 -2.197 RESID 34 (K): H 7.676 7.676 7.660 0.016 RESID 35 (K): N 116.880 116.880 120.548 -3.668 RESID 35 (K): HA 4.499 4.499 4.584 -0.085 RESID 35 (K): C 172.133 172.133 174.637 -2.504 RESID 35 (K): CA 52.155 52.155 55.165 -3.010 RESID 35 (K): CB 30.775 30.775 36.782 -6.007 RESID 35 (K): H 6.927 6.927 7.935 -1.008 RESID 36 (C): N 117.678 117.678 119.309 -1.631 RESID 36 (C): HA 4.687 4.687 4.833 -0.146 RESID 36 (C): C 174.909 174.909 176.753 -1.844 RESID 36 (C): CA 53.356 53.356 58.347 -4.992 RESID 36 (C): CB 38.703 38.703 26.291 12.412 RESID 36 (C): H 8.572 8.572 8.766 -0.194 RESID 37 (T): N 121.872 121.872 117.694 4.178 RESID 37 (T): HA 4.219 4.219 4.198 0.021 RESID 37 (T): C 172.565 172.565 173.962 -1.397 RESID 37 (T): CA 60.478 60.478 63.595 -3.117 RESID 37 (T): CB 68.235 68.235 69.764 -1.530 RESID 37 (T): H 10.105 10.105 8.328 1.777 RESID 38 (K): N 122.020 122.020 118.775 3.245 RESID 38 (K): HA 4.155 4.155 4.507 -0.352 RESID 38 (K): C 170.713 170.713 174.323 -3.610 RESID 38 (K): CA 53.865 53.865 54.665 -0.800 RESID 38 (K): CB 32.499 32.499 36.312 -3.813 RESID 38 (K): H 7.258 7.258 7.515 -0.257 RESID 39 (D): N 124.776 124.776 119.309 5.467 RESID 39 (D): HA 4.577 4.577 4.781 -0.204 RESID 39 (D): C 175.068 175.068 176.578 -1.510 RESID 39 (D): CA 54.033 54.033 54.186 -0.153 RESID 39 (D): CB 37.454 37.454 41.543 -4.089 RESID 39 (D): H 8.783 8.783 8.376 0.407 RESID 40 (N): N 114.764 114.764 116.833 -2.069 RESID 40 (N): HA 4.262 4.262 4.229 0.033 RESID 40 (N): C 171.530 171.530 174.610 -3.080 RESID 40 (N): CA 52.975 52.975 54.533 -1.558 RESID 40 (N): CB 34.180 34.180 38.349 -4.169 RESID 40 (N): H 9.467 9.467 8.428 1.039 RESID 41 (N): N 120.183 120.183 115.481 4.702 RESID 41 (N): HA 4.675 4.675 4.575 0.100 RESID 41 (N): C 171.964 171.964 174.766 -2.802 RESID 41 (N): CA 49.368 49.368 54.459 -5.090 RESID 41 (N): CB 36.398 36.398 39.527 -3.129 RESID 41 (N): H 7.729 7.729 7.610 0.119 RESID 42 (K): N 119.700 119.700 117.998 1.702 RESID 42 (K): HA 4.355 4.355 5.214 -0.859 RESID 42 (K): CA 54.550 54.550 54.839 -0.289 RESID 42 (K): CB 30.627 30.627 35.816 -5.189 RESID 42 (K): H 8.496 8.496 8.409 0.087 RESID 43 (C): N 113.920 113.920 118.479 -4.559 RESID 43 (C): HA 5.344 5.344 5.352 -0.008 RESID 43 (C): C 169.725 169.725 173.497 -3.772 RESID 43 (C): CA 50.891 50.891 56.039 -5.148 RESID 43 (C): H 7.542 7.542 9.257 -1.715 RESID 44 (T): N 113.141 113.141 115.094 -1.953 RESID 44 (T): HA 5.229 5.229 5.119 0.110 RESID 44 (T): C 169.993 169.993 173.213 -3.220 RESID 44 (T): CA 57.308 57.308 61.265 -3.957 RESID 44 (T): CB 69.607 69.607 71.258 -1.651 RESID 44 (T): H 8.987 8.987 8.865 0.122 RESID 45 (V): N 121.909 121.909 123.624 -1.715 RESID 45 (V): HA 4.487 4.487 4.563 -0.076 RESID 45 (V): C 171.182 171.182 173.340 -2.158 RESID 45 (V): CA 58.069 58.069 61.400 -3.330 RESID 45 (V): CB 33.384 33.384 35.444 -2.060 RESID 45 (V): H 8.571 8.571 8.095 0.476 RESID 46 (D): N 126.446 126.446 125.638 0.808 RESID 46 (D): HA 5.327 5.327 5.406 -0.079 RESID 46 (D): C 175.630 175.630 176.825 -1.195 RESID 46 (D): CA 49.255 49.255 51.264 -2.009 RESID 46 (D): CB 40.051 40.051 44.730 -4.679 RESID 46 (D): H 8.566 8.566 8.277 0.289 RESID 47 (T): N 114.273 114.273 120.172 -5.899 RESID 47 (T): HA 4.185 4.185 4.327 -0.142 RESID 47 (T): C 173.322 173.322 175.667 -2.345 RESID 47 (T): CA 60.559 60.559 64.098 -3.539 RESID 47 (T): CB 66.582 66.582 69.269 -2.687 RESID 47 (T): H 9.087 9.087 8.132 0.955 RESID 48 (Y): N 123.848 123.848 121.630 2.218 RESID 48 (Y): HA 4.393 4.393 4.380 0.013 RESID 48 (Y): C 173.776 173.776 177.024 -3.248 RESID 48 (Y): CA 57.619 57.619 61.310 -3.691 RESID 48 (Y): CB 35.817 35.817 39.112 -3.295 RESID 48 (Y): H 8.818 8.818 8.810 0.008 RESID 49 (N): N 113.642 113.642 114.535 -0.893 RESID 49 (N): HA 4.465 4.465 4.816 -0.351 RESID 49 (N): C 172.356 172.356 174.371 -2.015 RESID 49 (N): CA 49.231 49.231 53.112 -3.881 RESID 49 (N): CB 34.484 34.484 39.287 -4.803 RESID 49 (N): H 7.460 7.460 7.920 -0.460 RESID 50 (N): N 117.167 117.167 115.635 1.532 RESID 50 (N): HA 4.190 4.190 4.424 -0.234 RESID 50 (N): C 170.581 170.581 173.507 -2.926 RESID 50 (N): CA 51.663 51.663 54.422 -2.759 RESID 50 (N): CB 34.202 34.202 36.911 -2.709 RESID 50 (N): H 7.886 7.886 7.925 -0.039 RESID 51 (A): N 121.083 121.083 120.470 0.613 RESID 51 (A): HA 4.432 4.432 4.570 -0.138 RESID 51 (A): C 174.002 174.002 175.597 -1.595 RESID 51 (A): CA 49.603 49.603 51.365 -1.762 RESID 51 (A): CB 17.688 17.688 20.233 -2.545 RESID 51 (A): H 7.843 7.843 7.555 0.288 RESID 52 (V): N 125.592 125.592 123.936 1.656 RESID 52 (V): HA 4.899 4.899 5.083 -0.184 RESID 52 (V): C 171.449 171.449 174.074 -2.625 RESID 52 (V): CA 57.894 57.894 60.310 -2.417 RESID 52 (V): CB 32.369 32.369 34.438 -2.069 RESID 52 (V): H 8.241 8.241 8.459 -0.218 RESID 53 (D): N 125.731 125.731 128.017 -2.286 RESID 53 (D): HA 4.923 4.923 4.990 -0.067 RESID 53 (D): C 172.314 172.314 174.475 -2.161 RESID 53 (D): CA 50.331 50.331 52.911 -2.580 RESID 53 (D): CB 40.762 40.762 44.686 -3.924 RESID 53 (D): H 8.613 8.613 8.831 -0.218 RESID 54 (C): N 122.864 122.864 122.981 -0.117 RESID 54 (C): HA 4.634 4.634 4.602 0.032 RESID 54 (C): C 167.690 167.690 174.922 -7.232 RESID 54 (C): CA 51.047 51.047 58.310 -7.263 RESID 54 (C): CB 41.549 41.549 30.254 11.295 RESID 54 (C): H 8.627 8.627 8.804 -0.177 N HA C CA CB H RESID 3 (Y): -0.004 0.042 -2.588 -2.390 -1.345 0.398 RESID 4 (T): -2.991 0.341 -2.904 -2.702 -1.816 0.298 RESID 5 (G): 2.709 ----- -0.652 -2.602 ----- 1.155 RESID 6 (K): 1.785 0.104 -1.745 -3.069 -0.946 0.354 RESID 7 (C): 3.359 0.665 -4.183 -5.458 11.136 1.541 RESID 8 (T): -0.389 0.070 -2.780 -2.734 -2.208 0.476 RESID 9 (K): 3.072 -0.512 -0.185 -1.505 -1.330 0.296 RESID 10 (S): 2.081 ----- 0.772 -1.463 ----- 1.328 RESID 11 (K): -3.272 -0.130 -3.426 -2.691 -1.931 -1.175 RESID 12 (N): 2.376 0.060 -1.894 -3.343 -2.789 -0.375 RESID 13 (E): -2.758 -0.021 -4.001 -3.001 1.055 -0.497 RESID 14 (C): -2.114 -0.422 -4.404 -6.041 8.856 0.504 RESID 15 (K): -12.736 -0.110 -1.861 -3.603 -3.969 0.003 RESID 16 (Y): 5.404 -0.054 -4.530 -3.446 -2.635 0.101 RESID 17 (K): -1.105 -0.195 -2.754 -3.589 -2.466 -0.305 RESID 18 (N): -1.258 -0.045 -2.108 -4.118 -4.285 -0.333 RESID 19 (D): -2.915 0.015 -3.105 -2.739 -3.088 -0.486 RESID 20 (A): 0.637 0.170 -3.392 -3.930 -3.038 -0.659 RESID 21 (G): 21.777 ----- -2.839 -2.383 ----- 0.145 RESID 22 (K): -1.229 -0.010 -1.361 -4.327 -2.654 -0.059 RESID 23 (D): 4.530 -0.297 -3.385 -2.287 -3.276 0.212 RESID 24 (T): 3.620 -0.456 -4.706 -0.735 -2.454 -0.128 RESID 25 (F): 0.347 0.224 -0.722 -1.462 -2.191 0.743 RESID 26 (I): 0.033 0.070 -3.605 -2.280 -3.304 0.276 RESID 27 (K): 2.442 -0.461 -0.679 0.575 -3.199 0.102 RESID 28 (C): -2.946 -0.197 -4.016 -4.774 10.537 -0.085 RESID 30 (K): -0.915 -0.304 -2.750 -2.744 -2.004 -0.217 RESID 31 (F): -1.936 -0.019 -3.566 -3.775 -1.836 -1.096 RESID 32 (D): -0.148 -0.304 -3.399 -1.761 -2.856 -0.116 RESID 33 (N): -3.226 -0.006 -2.587 -3.432 -4.296 0.220 RESID 34 (K): -0.059 0.363 -2.413 -3.983 -2.197 0.016 RESID 35 (K): -3.668 -0.085 -2.504 -3.010 -6.007 -1.008 RESID 36 (C): -1.631 -0.146 -1.844 -4.992 12.412 -0.194 RESID 37 (T): 4.178 0.021 -1.397 -3.117 -1.530 1.777 RESID 38 (K): 3.245 -0.352 -3.610 -0.800 -3.813 -0.257 RESID 39 (D): 5.467 -0.204 -1.510 -0.153 -4.089 0.407 RESID 40 (N): -2.069 0.033 -3.080 -1.558 -4.169 1.039 RESID 41 (N): 4.702 0.100 -2.802 -5.090 -3.129 0.119 RESID 42 (K): 1.702 -0.859 ----- -0.289 -5.189 0.087 RESID 43 (C): -4.559 -0.008 -3.772 -5.148 ----- -1.715 RESID 44 (T): -1.953 0.110 -3.220 -3.957 -1.651 0.122 RESID 45 (V): -1.715 -0.076 -2.158 -3.330 -2.060 0.476 RESID 46 (D): 0.808 -0.079 -1.195 -2.009 -4.679 0.289 RESID 47 (T): -5.899 -0.142 -2.345 -3.539 -2.687 0.955 RESID 48 (Y): 2.218 0.013 -3.248 -3.691 -3.295 0.008 RESID 49 (N): -0.893 -0.351 -2.015 -3.881 -4.803 -0.460 RESID 50 (N): 1.532 -0.234 -2.926 -2.759 -2.709 -0.039 RESID 51 (A): 0.613 -0.138 -1.595 -1.762 -2.545 0.288 RESID 52 (V): 1.656 -0.184 -2.625 -2.417 -2.069 -0.218 RESID 53 (D): -2.286 -0.067 -2.161 -2.580 -3.924 -0.218 RESID 54 (C): -0.117 0.032 -7.232 -7.263 11.295 -0.177 DATA CS_STAT_INFO N RMS: 4.382 ppm Count: 52 Average Difference: -0.309 +/- 4.413 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 53 Average Difference: 0.075 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 2.959 ppm Count: 51 Average Difference: 2.657 +/- 1.316 ppm DATA CS_STAT_INFO CA RMS: 3.346 ppm Count: 52 Average Difference: 3.004 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 4.576 ppm Count: 48 Average Difference: 1.394 +/- 4.405 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 52 Average Difference: -0.087 +/- 0.645 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 120.126 -0.323 RESID 2 (K): HA 5.249 5.249 4.408 0.841 RESID 2 (K): C 172.912 172.912 175.183 -2.271 RESID 2 (K): CA 52.189 52.189 55.450 -3.261 RESID 2 (K): CB 31.708 31.708 32.176 -0.468 RESID 2 (K): H 8.180 8.180 7.438 0.742 RESID 3 (Y): N 122.744 122.744 126.233 -3.489 RESID 3 (Y): HA 4.796 4.796 4.704 0.092 RESID 3 (Y): C 172.523 172.523 175.085 -2.562 RESID 3 (Y): CA 53.741 53.741 56.979 -3.238 RESID 3 (Y): CB 39.690 39.690 40.147 -0.457 RESID 3 (Y): H 8.951 8.951 7.985 0.966 RESID 4 (T): N 117.010 117.010 119.449 -2.439 RESID 4 (T): HA 5.012 5.012 4.699 0.313 RESID 4 (T): C 171.489 171.489 173.938 -2.449 RESID 4 (T): CA 58.808 58.808 60.917 -2.110 RESID 4 (T): CB 67.837 67.837 69.708 -1.871 RESID 4 (T): H 8.870 8.870 8.620 0.250 RESID 5 (G): N 115.340 115.340 111.809 3.531 RESID 5 (G): C 171.505 171.505 172.049 -0.544 RESID 5 (G): CA 42.066 42.066 44.661 -2.595 RESID 5 (G): H 9.116 9.116 8.007 1.109 RESID 6 (K): N 121.120 121.120 120.016 1.104 RESID 6 (K): HA 5.389 5.389 5.244 0.145 RESID 6 (K): C 174.162 174.162 175.892 -1.730 RESID 6 (K): CA 51.644 51.644 54.908 -3.264 RESID 6 (K): CB 34.997 34.997 35.770 -0.773 RESID 6 (K): H 8.408 8.408 8.247 0.161 RESID 7 (C): N 122.530 122.530 119.641 2.889 RESID 7 (C): HA 6.332 6.332 5.702 0.630 RESID 7 (C): C 169.635 169.635 173.750 -4.115 RESID 7 (C): CA 50.410 50.410 55.698 -5.288 RESID 7 (C): CB 42.645 42.645 31.486 11.159 RESID 7 (C): H 9.795 9.795 7.981 1.814 RESID 8 (T): N 112.909 112.909 113.795 -0.886 RESID 8 (T): HA 4.690 4.690 4.859 -0.170 RESID 8 (T): C 172.048 172.048 175.188 -3.140 RESID 8 (T): CA 57.291 57.291 60.149 -2.858 RESID 8 (T): CB 68.608 68.608 71.914 -3.306 RESID 8 (T): H 8.630 8.630 7.940 0.690 RESID 9 (K): N 127.151 127.151 123.118 4.033 RESID 9 (K): HA 3.558 3.558 4.279 -0.721 RESID 9 (K): C 176.697 176.697 176.649 0.048 RESID 9 (K): CA 57.196 57.196 58.292 -1.096 RESID 9 (K): CB 31.079 31.079 31.978 -0.899 RESID 9 (K): H 8.916 8.916 8.654 0.262 RESID 10 (S): N 116.323 116.323 114.221 2.102 RESID 10 (S): C 176.174 176.174 175.588 0.586 RESID 10 (S): CA 59.045 59.045 60.364 -1.319 RESID 10 (S): H 9.391 9.391 8.022 1.369 RESID 11 (K): N 116.908 116.908 121.112 -4.204 RESID 11 (K): HA 4.151 4.151 4.264 -0.113 RESID 11 (K): C 173.027 173.027 176.439 -3.412 RESID 11 (K): CA 53.362 53.362 56.060 -2.698 RESID 11 (K): CB 30.550 30.550 32.408 -1.859 RESID 11 (K): H 7.079 7.079 7.918 -0.839 RESID 12 (N): N 120.313 120.313 117.210 3.103 RESID 12 (N): HA 4.585 4.585 4.520 0.065 RESID 12 (N): C 171.411 171.411 173.161 -1.750 RESID 12 (N): CA 50.874 50.874 54.419 -3.545 RESID 12 (N): CB 34.483 34.483 37.694 -3.211 RESID 12 (N): H 7.589 7.589 7.987 -0.398 RESID 13 (E): N 114.653 114.653 116.816 -2.163 RESID 13 (E): HA 4.874 4.874 4.839 0.035 RESID 13 (E): C 170.929 170.929 174.513 -3.584 RESID 13 (E): CA 52.029 52.029 54.620 -2.591 RESID 13 (E): CB 33.773 33.773 33.501 0.272 RESID 13 (E): H 7.237 7.237 7.776 -0.539 RESID 14 (C): N 123.273 123.273 123.835 -0.562 RESID 14 (C): HA 4.632 4.632 4.997 -0.365 RESID 14 (C): C 168.900 168.900 173.330 -4.430 RESID 14 (C): CA 51.114 51.114 57.111 -5.997 RESID 14 (C): CB 39.542 39.542 30.412 9.130 RESID 14 (C): H 9.637 9.637 9.155 0.482 RESID 15 (K): N 111.712 111.712 123.226 -11.514 RESID 15 (K): HA 4.928 4.928 5.444 -0.516 RESID 15 (K): C 172.655 172.655 174.679 -2.024 RESID 15 (K): CA 51.435 51.435 55.116 -3.681 RESID 15 (K): CB 31.472 31.472 34.208 -2.736 RESID 15 (K): H 8.620 8.620 8.461 0.159 RESID 16 (Y): N 126.641 126.641 120.305 6.336 RESID 16 (Y): HA 4.905 4.905 5.038 -0.133 RESID 16 (Y): C 168.924 168.924 173.560 -4.636 RESID 16 (Y): CA 52.093 52.093 55.519 -3.426 RESID 16 (Y): CB 38.479 38.479 42.121 -3.642 RESID 16 (Y): H 8.993 8.993 9.161 -0.168 RESID 17 (K): N 120.730 120.730 122.152 -1.422 RESID 17 (K): HA 4.414 4.414 4.782 -0.368 RESID 17 (K): C 173.386 173.386 176.180 -2.794 RESID 17 (K): CA 51.694 51.694 55.175 -3.482 RESID 17 (K): CB 30.894 30.894 33.736 -2.842 RESID 17 (K): H 8.414 8.414 8.756 -0.342 RESID 18 (N): N 122.104 122.104 122.892 -0.788 RESID 18 (N): HA 4.096 4.096 4.060 0.036 RESID 18 (N): C 173.990 173.990 176.361 -2.371 RESID 18 (N): CA 48.158 48.158 51.425 -3.267 RESID 18 (N): CB 35.143 35.143 38.886 -3.743 RESID 18 (N): H 7.729 7.729 7.787 -0.058 RESID 19 (D): N 117.316 117.316 120.136 -2.820 RESID 19 (D): HA 4.373 4.373 4.517 -0.144 RESID 19 (D): C 173.929 173.929 176.903 -2.974 RESID 19 (D): CA 54.265 54.265 56.691 -2.426 RESID 19 (D): CB 37.359 37.359 40.387 -3.028 RESID 19 (D): H 8.231 8.231 8.698 -0.467 RESID 20 (A): N 120.814 120.814 119.806 1.008 RESID 20 (A): HA 4.395 4.395 4.276 0.119 RESID 20 (A): C 174.854 174.854 178.492 -3.638 RESID 20 (A): CA 48.765 48.765 52.495 -3.730 RESID 20 (A): CB 16.013 16.013 19.037 -3.024 RESID 20 (A): H 7.413 7.413 8.143 -0.730 RESID 21 (G): N 126.585 126.585 105.960 20.625 RESID 21 (G): C 171.015 171.015 174.991 -3.976 RESID 21 (G): CA 42.827 42.827 45.248 -2.421 RESID 21 (G): H 8.162 8.162 8.057 0.105 RESID 22 (K): N 120.322 120.322 121.863 -1.541 RESID 22 (K): HA 4.317 4.317 4.325 -0.008 RESID 22 (K): C 174.076 174.076 174.976 -0.900 RESID 22 (K): CA 51.436 51.436 55.974 -4.538 RESID 22 (K): CB 30.576 30.576 33.572 -2.996 RESID 22 (K): H 7.676 7.676 7.723 -0.047 RESID 23 (D): N 126.455 126.455 120.620 5.835 RESID 23 (D): HA 4.262 4.262 4.550 -0.288 RESID 23 (D): C 172.391 172.391 175.792 -3.401 RESID 23 (D): CA 52.973 52.973 55.030 -2.057 RESID 23 (D): CB 38.123 38.123 41.578 -3.454 RESID 23 (D): H 8.619 8.619 8.480 0.139 RESID 24 (T): N 122.762 122.762 120.852 1.910 RESID 24 (T): HA 4.009 4.009 4.412 -0.403 RESID 24 (T): C 167.562 167.562 172.946 -5.384 RESID 24 (T): CA 59.223 59.223 60.816 -1.593 RESID 24 (T): CB 67.985 67.985 69.799 -1.814 RESID 24 (T): H 8.773 8.773 8.778 -0.005 RESID 25 (F): N 122.224 122.224 125.224 -3.000 RESID 25 (F): HA 5.382 5.382 5.498 -0.117 RESID 25 (F): C 172.781 172.781 174.243 -1.462 RESID 25 (F): CA 53.597 53.597 55.487 -1.891 RESID 25 (F): CB 39.245 39.245 40.749 -1.504 RESID 25 (F): H 8.314 8.314 7.719 0.595 RESID 26 (I): N 123.050 123.050 125.223 -2.173 RESID 26 (I): HA 4.616 4.616 4.566 0.050 RESID 26 (I): C 170.373 170.373 174.257 -3.884 RESID 26 (I): CA 56.844 56.844 59.418 -2.574 RESID 26 (I): CB 39.475 39.475 42.864 -3.389 RESID 26 (I): H 9.093 9.093 8.994 0.099 RESID 27 (K): N 126.928 126.928 125.462 1.466 RESID 27 (K): HA 4.191 4.191 4.315 -0.124 RESID 27 (K): C 174.551 174.551 175.859 -1.308 RESID 27 (K): CA 55.166 55.166 55.837 -0.671 RESID 27 (K): CB 29.580 29.580 32.109 -2.529 RESID 27 (K): H 8.309 8.309 8.223 0.086 RESID 28 (C): N 119.357 119.357 122.001 -2.644 RESID 28 (C): HA 4.572 4.572 4.921 -0.349 RESID 28 (C): C 169.287 169.287 173.032 -3.745 RESID 28 (C): CA 52.541 52.541 57.506 -4.965 RESID 28 (C): CB 38.587 38.587 28.172 10.415 RESID 28 (C): H 8.414 8.414 8.567 -0.153 RESID 30 (K): N 116.481 116.481 119.942 -3.461 RESID 30 (K): HA 3.956 3.956 4.343 -0.387 RESID 30 (K): C 173.819 173.819 176.347 -2.528 RESID 30 (K): CA 53.497 53.497 56.349 -2.852 RESID 30 (K): CB 30.090 30.090 32.300 -2.210 RESID 30 (K): H 8.004 8.004 8.451 -0.447 RESID 31 (F): N 116.963 116.963 119.204 -2.241 RESID 31 (F): HA 4.477 4.477 4.518 -0.041 RESID 31 (F): C 173.518 173.518 176.697 -3.179 RESID 31 (F): CA 54.044 54.044 58.208 -4.164 RESID 31 (F): CB 37.643 37.643 40.204 -2.561 RESID 31 (F): H 6.424 6.424 7.877 -1.453 RESID 32 (D): N 121.612 121.612 121.152 0.460 RESID 32 (D): HA 4.136 4.136 4.469 -0.333 RESID 32 (D): C 173.688 173.688 177.078 -3.390 RESID 32 (D): CA 54.793 54.793 56.246 -1.453 RESID 32 (D): CB 37.892 37.892 40.728 -2.836 RESID 32 (D): H 8.800 8.800 8.847 -0.047 RESID 33 (N): N 113.168 113.168 117.422 -4.254 RESID 33 (N): HA 4.563 4.563 4.663 -0.100 RESID 33 (N): C 172.656 172.656 175.083 -2.427 RESID 33 (N): CA 51.362 51.362 54.388 -3.026 RESID 33 (N): CB 34.754 34.754 38.927 -4.173 RESID 33 (N): H 8.455 8.455 8.634 -0.179 RESID 34 (K): N 117.622 117.622 117.514 0.108 RESID 34 (K): HA 4.864 4.864 4.642 0.222 RESID 34 (K): C 171.666 171.666 173.722 -2.056 RESID 34 (K): CA 52.148 52.148 56.088 -3.940 RESID 34 (K): CB 32.813 32.813 34.900 -2.087 RESID 34 (K): H 7.676 7.676 7.635 0.041 RESID 35 (K): N 116.880 116.880 117.834 -0.954 RESID 35 (K): HA 4.499 4.499 4.649 -0.150 RESID 35 (K): C 172.133 172.133 173.910 -1.777 RESID 35 (K): CA 52.155 52.155 55.201 -3.046 RESID 35 (K): CB 30.775 30.775 35.425 -4.650 RESID 35 (K): H 6.927 6.927 7.783 -0.856 RESID 36 (C): N 117.678 117.678 119.579 -1.901 RESID 36 (C): HA 4.687 4.687 4.820 -0.133 RESID 36 (C): C 174.909 174.909 176.837 -1.928 RESID 36 (C): CA 53.356 53.356 58.450 -5.094 RESID 36 (C): CB 38.703 38.703 26.735 11.968 RESID 36 (C): H 8.572 8.572 8.717 -0.145 RESID 37 (T): N 121.872 121.872 118.136 3.736 RESID 37 (T): HA 4.219 4.219 4.386 -0.167 RESID 37 (T): C 172.565 172.565 174.594 -2.029 RESID 37 (T): CA 60.478 60.478 62.910 -2.433 RESID 37 (T): CB 68.235 68.235 69.535 -1.300 RESID 37 (T): H 10.105 10.105 8.645 1.460 RESID 38 (K): N 122.020 122.020 121.532 0.488 RESID 38 (K): HA 4.155 4.155 4.639 -0.484 RESID 38 (K): C 170.713 170.713 174.626 -3.913 RESID 38 (K): CA 53.865 53.865 54.397 -0.532 RESID 38 (K): CB 32.499 32.499 35.916 -3.417 RESID 38 (K): H 7.258 7.258 7.679 -0.421 RESID 39 (D): N 124.776 124.776 119.179 5.597 RESID 39 (D): HA 4.577 4.577 4.646 -0.069 RESID 39 (D): C 175.068 175.068 176.301 -1.233 RESID 39 (D): CA 54.033 54.033 54.197 -0.164 RESID 39 (D): CB 37.454 37.454 41.421 -3.967 RESID 39 (D): H 8.783 8.783 8.368 0.415 RESID 40 (N): N 114.764 114.764 115.702 -0.938 RESID 40 (N): HA 4.262 4.262 4.300 -0.038 RESID 40 (N): C 171.530 171.530 174.568 -3.038 RESID 40 (N): CA 52.975 52.975 54.361 -1.386 RESID 40 (N): CB 34.180 34.180 38.459 -4.279 RESID 40 (N): H 9.467 9.467 8.599 0.868 RESID 41 (N): N 120.183 120.183 116.423 3.760 RESID 41 (N): HA 4.675 4.675 4.525 0.150 RESID 41 (N): C 171.964 171.964 175.072 -3.108 RESID 41 (N): CA 49.368 49.368 54.436 -5.068 RESID 41 (N): CB 36.398 36.398 39.527 -3.129 RESID 41 (N): H 7.729 7.729 7.876 -0.147 RESID 42 (K): N 119.700 119.700 118.389 1.311 RESID 42 (K): HA 4.355 4.355 4.970 -0.615 RESID 42 (K): CA 54.550 54.550 55.034 -0.484 RESID 42 (K): CB 30.627 30.627 35.272 -4.645 RESID 42 (K): H 8.496 8.496 8.156 0.340 RESID 43 (C): N 113.920 113.920 120.716 -6.796 RESID 43 (C): HA 5.344 5.344 5.591 -0.247 RESID 43 (C): C 169.725 169.725 173.412 -3.687 RESID 43 (C): CA 50.891 50.891 55.435 -4.544 RESID 43 (C): H 7.542 7.542 9.294 -1.752 RESID 44 (T): N 113.141 113.141 113.075 0.066 RESID 44 (T): HA 5.229 5.229 5.092 0.137 RESID 44 (T): C 169.993 169.993 173.483 -3.490 RESID 44 (T): CA 57.308 57.308 61.161 -3.853 RESID 44 (T): CB 69.607 69.607 72.021 -2.414 RESID 44 (T): H 8.987 8.987 8.642 0.345 RESID 45 (V): N 121.909 121.909 121.856 0.053 RESID 45 (V): HA 4.487 4.487 4.794 -0.307 RESID 45 (V): C 171.182 171.182 173.649 -2.467 RESID 45 (V): CA 58.069 58.069 61.384 -3.315 RESID 45 (V): CB 33.384 33.384 35.044 -1.660 RESID 45 (V): H 8.571 8.571 8.050 0.521 RESID 46 (D): N 126.446 126.446 125.208 1.238 RESID 46 (D): HA 5.327 5.327 5.247 0.080 RESID 46 (D): C 175.630 175.630 176.714 -1.084 RESID 46 (D): CA 49.255 49.255 52.401 -3.146 RESID 46 (D): CB 40.051 40.051 44.715 -4.663 RESID 46 (D): H 8.566 8.566 8.594 -0.028 RESID 47 (T): N 114.273 114.273 120.651 -6.378 RESID 47 (T): HA 4.185 4.185 4.305 -0.120 RESID 47 (T): C 173.322 173.322 175.424 -2.102 RESID 47 (T): CA 60.559 60.559 65.067 -4.508 RESID 47 (T): CB 66.582 66.582 69.320 -2.738 RESID 47 (T): H 9.087 9.087 8.773 0.314 RESID 48 (Y): N 123.848 123.848 121.196 2.652 RESID 48 (Y): HA 4.393 4.393 4.479 -0.086 RESID 48 (Y): C 173.776 173.776 176.683 -2.907 RESID 48 (Y): CA 57.619 57.619 60.063 -2.444 RESID 48 (Y): CB 35.817 35.817 38.680 -2.863 RESID 48 (Y): H 8.818 8.818 8.014 0.804 RESID 49 (N): N 113.642 113.642 115.756 -2.114 RESID 49 (N): HA 4.465 4.465 4.673 -0.208 RESID 49 (N): C 172.356 172.356 175.285 -2.929 RESID 49 (N): CA 49.231 49.231 53.316 -4.085 RESID 49 (N): CB 34.484 34.484 39.806 -5.322 RESID 49 (N): H 7.460 7.460 8.331 -0.871 RESID 50 (N): N 117.167 117.167 116.761 0.406 RESID 50 (N): HA 4.190 4.190 4.521 -0.331 RESID 50 (N): C 170.581 170.581 173.387 -2.806 RESID 50 (N): CA 51.663 51.663 54.430 -2.767 RESID 50 (N): CB 34.202 34.202 37.096 -2.894 RESID 50 (N): H 7.886 7.886 7.590 0.296 RESID 51 (A): N 121.083 121.083 120.539 0.544 RESID 51 (A): HA 4.432 4.432 4.520 -0.088 RESID 51 (A): C 174.002 174.002 175.698 -1.696 RESID 51 (A): CA 49.603 49.603 51.622 -2.019 RESID 51 (A): CB 17.688 17.688 21.255 -3.567 RESID 51 (A): H 7.843 7.843 7.396 0.447 RESID 52 (V): N 125.592 125.592 122.921 2.671 RESID 52 (V): HA 4.899 4.899 5.018 -0.119 RESID 52 (V): C 171.449 171.449 174.600 -3.151 RESID 52 (V): CA 57.894 57.894 61.260 -3.366 RESID 52 (V): CB 32.369 32.369 35.921 -3.552 RESID 52 (V): H 8.241 8.241 8.306 -0.065 RESID 53 (D): N 125.731 125.731 125.616 0.115 RESID 53 (D): HA 4.923 4.923 4.952 -0.029 RESID 53 (D): C 172.314 172.314 174.137 -1.823 RESID 53 (D): CA 50.331 50.331 53.775 -3.444 RESID 53 (D): CB 40.762 40.762 44.541 -3.779 RESID 53 (D): H 8.613 8.613 8.650 -0.037 RESID 54 (C): N 122.864 122.864 123.319 -0.455 RESID 54 (C): HA 4.634 4.634 4.649 -0.015 RESID 54 (C): C 167.690 167.690 173.292 -5.602 RESID 54 (C): CA 51.047 51.047 58.435 -7.388 RESID 54 (C): CB 41.549 41.549 29.582 11.967 RESID 54 (C): H 8.627 8.627 8.721 -0.094 N HA C CA CB H RESID 3 (Y): -3.489 0.092 -2.562 -3.238 -0.457 0.966 RESID 4 (T): -2.439 0.313 -2.449 -2.110 -1.871 0.250 RESID 5 (G): 3.531 ----- -0.544 -2.595 ----- 1.109 RESID 6 (K): 1.104 0.145 -1.730 -3.264 -0.773 0.161 RESID 7 (C): 2.889 0.630 -4.115 -5.288 11.159 1.814 RESID 8 (T): -0.886 -0.170 -3.140 -2.858 -3.306 0.690 RESID 9 (K): 4.033 -0.721 0.048 -1.096 -0.899 0.262 RESID 10 (S): 2.102 ----- 0.586 -1.319 ----- 1.369 RESID 11 (K): -4.204 -0.113 -3.412 -2.698 -1.859 -0.839 RESID 12 (N): 3.103 0.065 -1.750 -3.545 -3.211 -0.398 RESID 13 (E): -2.163 0.035 -3.584 -2.591 0.272 -0.539 RESID 14 (C): -0.562 -0.365 -4.430 -5.997 9.130 0.482 RESID 15 (K): -11.514 -0.516 -2.024 -3.681 -2.736 0.159 RESID 16 (Y): 6.336 -0.133 -4.636 -3.426 -3.642 -0.168 RESID 17 (K): -1.422 -0.368 -2.794 -3.482 -2.842 -0.342 RESID 18 (N): -0.788 0.036 -2.371 -3.267 -3.743 -0.058 RESID 19 (D): -2.820 -0.144 -2.974 -2.426 -3.028 -0.467 RESID 20 (A): 1.008 0.119 -3.638 -3.730 -3.024 -0.730 RESID 21 (G): 20.625 ----- -3.976 -2.421 ----- 0.105 RESID 22 (K): -1.541 -0.008 -0.900 -4.538 -2.996 -0.047 RESID 23 (D): 5.835 -0.288 -3.401 -2.057 -3.454 0.139 RESID 24 (T): 1.910 -0.403 -5.384 -1.593 -1.814 -0.005 RESID 25 (F): -3.000 -0.117 -1.462 -1.891 -1.504 0.595 RESID 26 (I): -2.173 0.050 -3.884 -2.574 -3.389 0.099 RESID 27 (K): 1.466 -0.124 -1.308 -0.671 -2.529 0.086 RESID 28 (C): -2.644 -0.349 -3.745 -4.965 10.415 -0.153 RESID 30 (K): -3.461 -0.387 -2.528 -2.852 -2.210 -0.447 RESID 31 (F): -2.241 -0.041 -3.179 -4.164 -2.561 -1.453 RESID 32 (D): 0.460 -0.333 -3.390 -1.453 -2.836 -0.047 RESID 33 (N): -4.254 -0.100 -2.427 -3.026 -4.173 -0.179 RESID 34 (K): 0.108 0.222 -2.056 -3.940 -2.087 0.041 RESID 35 (K): -0.954 -0.150 -1.777 -3.046 -4.650 -0.856 RESID 36 (C): -1.901 -0.133 -1.928 -5.094 11.968 -0.145 RESID 37 (T): 3.736 -0.167 -2.029 -2.433 -1.300 1.460 RESID 38 (K): 0.488 -0.484 -3.913 -0.532 -3.417 -0.421 RESID 39 (D): 5.597 -0.069 -1.233 -0.164 -3.967 0.415 RESID 40 (N): -0.938 -0.038 -3.038 -1.386 -4.279 0.868 RESID 41 (N): 3.760 0.150 -3.108 -5.068 -3.129 -0.147 RESID 42 (K): 1.311 -0.615 ----- -0.484 -4.645 0.340 RESID 43 (C): -6.796 -0.247 -3.687 -4.544 ----- -1.752 RESID 44 (T): 0.066 0.137 -3.490 -3.853 -2.414 0.345 RESID 45 (V): 0.053 -0.307 -2.467 -3.315 -1.660 0.521 RESID 46 (D): 1.238 0.080 -1.084 -3.146 -4.663 -0.028 RESID 47 (T): -6.378 -0.120 -2.102 -4.508 -2.738 0.314 RESID 48 (Y): 2.652 -0.086 -2.907 -2.444 -2.863 0.804 RESID 49 (N): -2.114 -0.208 -2.929 -4.085 -5.322 -0.871 RESID 50 (N): 0.406 -0.331 -2.806 -2.767 -2.894 0.296 RESID 51 (A): 0.544 -0.088 -1.696 -2.019 -3.567 0.447 RESID 52 (V): 2.671 -0.119 -3.151 -3.366 -3.552 -0.065 RESID 53 (D): 0.115 -0.029 -1.823 -3.444 -3.779 -0.037 RESID 54 (C): -0.455 -0.015 -5.602 -7.388 11.967 -0.094 DATA CS_STAT_INFO N RMS: 4.333 ppm Count: 52 Average Difference: -0.148 +/- 4.373 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 53 Average Difference: 0.102 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 2.941 ppm Count: 51 Average Difference: 2.671 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 3.372 ppm Count: 52 Average Difference: 3.060 +/- 1.432 ppm DATA CS_STAT_INFO CB RMS: 4.570 ppm Count: 48 Average Difference: 1.361 +/- 4.409 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 52 Average Difference: -0.088 +/- 0.665 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 118.626 1.177 RESID 2 (K): HA 5.249 5.249 5.483 -0.234 RESID 2 (K): C 172.912 172.912 174.778 -1.866 RESID 2 (K): CA 52.189 52.189 54.329 -2.140 RESID 2 (K): CB 31.708 31.708 35.345 -3.637 RESID 2 (K): H 8.180 8.180 7.470 0.710 RESID 3 (Y): N 122.744 122.744 119.233 3.511 RESID 3 (Y): HA 4.796 4.796 4.771 0.025 RESID 3 (Y): C 172.523 172.523 174.841 -2.318 RESID 3 (Y): CA 53.741 53.741 57.381 -3.640 RESID 3 (Y): CB 39.690 39.690 41.950 -2.260 RESID 3 (Y): H 8.951 8.951 8.434 0.517 RESID 4 (T): N 117.010 117.010 119.833 -2.823 RESID 4 (T): HA 5.012 5.012 4.665 0.347 RESID 4 (T): C 171.489 171.489 174.021 -2.532 RESID 4 (T): CA 58.808 58.808 61.763 -2.955 RESID 4 (T): CB 67.837 67.837 70.001 -2.164 RESID 4 (T): H 8.870 8.870 8.562 0.308 RESID 5 (G): N 115.340 115.340 112.704 2.636 RESID 5 (G): C 171.505 171.505 172.101 -0.596 RESID 5 (G): CA 42.066 42.066 44.554 -2.488 RESID 5 (G): H 9.116 9.116 7.895 1.221 RESID 6 (K): N 121.120 121.120 119.665 1.455 RESID 6 (K): HA 5.389 5.389 5.215 0.174 RESID 6 (K): C 174.162 174.162 175.870 -1.708 RESID 6 (K): CA 51.644 51.644 54.871 -3.227 RESID 6 (K): CB 34.997 34.997 36.039 -1.042 RESID 6 (K): H 8.408 8.408 8.059 0.349 RESID 7 (C): N 122.530 122.530 118.378 4.152 RESID 7 (C): HA 6.332 6.332 5.733 0.599 RESID 7 (C): C 169.635 169.635 173.874 -4.239 RESID 7 (C): CA 50.410 50.410 55.646 -5.236 RESID 7 (C): CB 42.645 42.645 31.664 10.981 RESID 7 (C): H 9.795 9.795 7.875 1.920 RESID 8 (T): N 112.909 112.909 113.433 -0.524 RESID 8 (T): HA 4.690 4.690 4.814 -0.124 RESID 8 (T): C 172.048 172.048 175.333 -3.285 RESID 8 (T): CA 57.291 57.291 60.092 -2.801 RESID 8 (T): CB 68.608 68.608 71.561 -2.953 RESID 8 (T): H 8.630 8.630 8.016 0.614 RESID 9 (K): N 127.151 127.151 123.655 3.496 RESID 9 (K): HA 3.558 3.558 4.328 -0.770 RESID 9 (K): C 176.697 176.697 177.213 -0.516 RESID 9 (K): CA 57.196 57.196 58.354 -1.158 RESID 9 (K): CB 31.079 31.079 32.113 -1.034 RESID 9 (K): H 8.916 8.916 8.720 0.196 RESID 10 (S): N 116.323 116.323 114.502 1.821 RESID 10 (S): C 176.174 176.174 174.908 1.266 RESID 10 (S): CA 59.045 59.045 59.994 -0.949 RESID 10 (S): H 9.391 9.391 8.019 1.372 RESID 11 (K): N 116.908 116.908 119.232 -2.324 RESID 11 (K): HA 4.151 4.151 4.358 -0.207 RESID 11 (K): C 173.027 173.027 176.171 -3.144 RESID 11 (K): CA 53.362 53.362 56.261 -2.899 RESID 11 (K): CB 30.550 30.550 32.389 -1.839 RESID 11 (K): H 7.079 7.079 8.255 -1.176 RESID 12 (N): N 120.313 120.313 116.882 3.431 RESID 12 (N): HA 4.585 4.585 4.488 0.097 RESID 12 (N): C 171.411 171.411 173.121 -1.710 RESID 12 (N): CA 50.874 50.874 54.347 -3.473 RESID 12 (N): CB 34.483 34.483 37.659 -3.176 RESID 12 (N): H 7.589 7.589 8.011 -0.422 RESID 13 (E): N 114.653 114.653 115.013 -0.360 RESID 13 (E): HA 4.874 4.874 4.878 -0.004 RESID 13 (E): C 170.929 170.929 174.659 -3.730 RESID 13 (E): CA 52.029 52.029 54.337 -2.308 RESID 13 (E): CB 33.773 33.773 33.130 0.643 RESID 13 (E): H 7.237 7.237 7.730 -0.493 RESID 14 (C): N 123.273 123.273 122.017 1.256 RESID 14 (C): HA 4.632 4.632 4.948 -0.316 RESID 14 (C): C 168.900 168.900 173.520 -4.620 RESID 14 (C): CA 51.114 51.114 57.571 -6.457 RESID 14 (C): CB 39.542 39.542 30.595 8.947 RESID 14 (C): H 9.637 9.637 9.156 0.481 RESID 15 (K): N 111.712 111.712 123.731 -12.019 RESID 15 (K): HA 4.928 4.928 5.379 -0.451 RESID 15 (K): C 172.655 172.655 174.612 -1.957 RESID 15 (K): CA 51.435 51.435 55.370 -3.935 RESID 15 (K): CB 31.472 31.472 35.447 -3.974 RESID 15 (K): H 8.620 8.620 8.507 0.113 RESID 16 (Y): N 126.641 126.641 122.052 4.589 RESID 16 (Y): HA 4.905 4.905 4.982 -0.077 RESID 16 (Y): C 168.924 168.924 173.396 -4.472 RESID 16 (Y): CA 52.093 52.093 55.363 -3.270 RESID 16 (Y): CB 38.479 38.479 41.247 -2.768 RESID 16 (Y): H 8.993 8.993 8.983 0.010 RESID 17 (K): N 120.730 120.730 121.364 -0.634 RESID 17 (K): HA 4.414 4.414 4.904 -0.490 RESID 17 (K): C 173.386 173.386 175.981 -2.595 RESID 17 (K): CA 51.694 51.694 55.214 -3.519 RESID 17 (K): CB 30.894 30.894 33.938 -3.044 RESID 17 (K): H 8.414 8.414 8.602 -0.188 RESID 18 (N): N 122.104 122.104 122.232 -0.128 RESID 18 (N): HA 4.096 4.096 4.351 -0.255 RESID 18 (N): C 173.990 173.990 176.461 -2.471 RESID 18 (N): CA 48.158 48.158 52.095 -3.937 RESID 18 (N): CB 35.143 35.143 39.099 -3.956 RESID 18 (N): H 7.729 7.729 8.116 -0.387 RESID 19 (D): N 117.316 117.316 118.744 -1.428 RESID 19 (D): HA 4.373 4.373 4.454 -0.081 RESID 19 (D): C 173.929 173.929 176.805 -2.876 RESID 19 (D): CA 54.265 54.265 56.748 -2.482 RESID 19 (D): CB 37.359 37.359 40.050 -2.691 RESID 19 (D): H 8.231 8.231 8.813 -0.582 RESID 20 (A): N 120.814 120.814 121.580 -0.766 RESID 20 (A): HA 4.395 4.395 4.243 0.152 RESID 20 (A): C 174.854 174.854 178.592 -3.738 RESID 20 (A): CA 48.765 48.765 52.113 -3.348 RESID 20 (A): CB 16.013 16.013 18.982 -2.969 RESID 20 (A): H 7.413 7.413 7.888 -0.475 RESID 21 (G): N 126.585 126.585 106.278 20.307 RESID 21 (G): C 171.015 171.015 174.217 -3.202 RESID 21 (G): CA 42.827 42.827 45.090 -2.263 RESID 21 (G): H 8.162 8.162 7.967 0.195 RESID 22 (K): N 120.322 120.322 120.634 -0.312 RESID 22 (K): HA 4.317 4.317 4.410 -0.093 RESID 22 (K): C 174.076 174.076 175.228 -1.152 RESID 22 (K): CA 51.436 51.436 55.609 -4.173 RESID 22 (K): CB 30.576 30.576 33.737 -3.161 RESID 22 (K): H 7.676 7.676 7.859 -0.183 RESID 23 (D): N 126.455 126.455 121.013 5.442 RESID 23 (D): HA 4.262 4.262 4.573 -0.311 RESID 23 (D): C 172.391 172.391 175.569 -3.178 RESID 23 (D): CA 52.973 52.973 54.643 -1.670 RESID 23 (D): CB 38.123 38.123 41.746 -3.623 RESID 23 (D): H 8.619 8.619 8.397 0.222 RESID 24 (T): N 122.762 122.762 120.332 2.430 RESID 24 (T): HA 4.009 4.009 4.415 -0.406 RESID 24 (T): C 167.562 167.562 172.770 -5.208 RESID 24 (T): CA 59.223 59.223 61.008 -1.785 RESID 24 (T): CB 67.985 67.985 70.565 -2.580 RESID 24 (T): H 8.773 8.773 8.781 -0.008 RESID 25 (F): N 122.224 122.224 123.713 -1.489 RESID 25 (F): HA 5.382 5.382 5.536 -0.154 RESID 25 (F): C 172.781 172.781 174.254 -1.473 RESID 25 (F): CA 53.597 53.597 55.187 -1.590 RESID 25 (F): CB 39.245 39.245 41.079 -1.834 RESID 25 (F): H 8.314 8.314 7.632 0.682 RESID 26 (I): N 123.050 123.050 124.135 -1.085 RESID 26 (I): HA 4.616 4.616 4.625 -0.009 RESID 26 (I): C 170.373 170.373 174.430 -4.057 RESID 26 (I): CA 56.844 56.844 59.831 -2.987 RESID 26 (I): CB 39.475 39.475 42.685 -3.210 RESID 26 (I): H 9.093 9.093 9.194 -0.101 RESID 27 (K): N 126.928 126.928 125.233 1.695 RESID 27 (K): HA 4.191 4.191 4.335 -0.144 RESID 27 (K): C 174.551 174.551 175.813 -1.262 RESID 27 (K): CA 55.166 55.166 55.819 -0.653 RESID 27 (K): CB 29.580 29.580 32.151 -2.571 RESID 27 (K): H 8.309 8.309 8.213 0.096 RESID 28 (C): N 119.357 119.357 122.018 -2.661 RESID 28 (C): HA 4.572 4.572 4.825 -0.253 RESID 28 (C): C 169.287 169.287 173.065 -3.778 RESID 28 (C): CA 52.541 52.541 57.221 -4.680 RESID 28 (C): CB 38.587 38.587 28.631 9.956 RESID 28 (C): H 8.414 8.414 8.640 -0.226 RESID 30 (K): N 116.481 116.481 120.097 -3.616 RESID 30 (K): HA 3.956 3.956 4.307 -0.351 RESID 30 (K): C 173.819 173.819 176.077 -2.258 RESID 30 (K): CA 53.497 53.497 56.613 -3.116 RESID 30 (K): CB 30.090 30.090 32.402 -2.312 RESID 30 (K): H 8.004 8.004 8.468 -0.464 RESID 31 (F): N 116.963 116.963 118.350 -1.387 RESID 31 (F): HA 4.477 4.477 4.502 -0.025 RESID 31 (F): C 173.518 173.518 177.439 -3.921 RESID 31 (F): CA 54.044 54.044 58.388 -4.344 RESID 31 (F): CB 37.643 37.643 39.995 -2.352 RESID 31 (F): H 6.424 6.424 7.891 -1.467 RESID 32 (D): N 121.612 121.612 122.099 -0.487 RESID 32 (D): HA 4.136 4.136 4.427 -0.291 RESID 32 (D): C 173.688 173.688 176.850 -3.162 RESID 32 (D): CA 54.793 54.793 56.546 -1.753 RESID 32 (D): CB 37.892 37.892 40.831 -2.939 RESID 32 (D): H 8.800 8.800 8.869 -0.069 RESID 33 (N): N 113.168 113.168 117.006 -3.838 RESID 33 (N): HA 4.563 4.563 4.635 -0.072 RESID 33 (N): C 172.656 172.656 175.390 -2.734 RESID 33 (N): CA 51.362 51.362 54.422 -3.060 RESID 33 (N): CB 34.754 34.754 38.800 -4.046 RESID 33 (N): H 8.455 8.455 8.528 -0.073 RESID 34 (K): N 117.622 117.622 117.917 -0.295 RESID 34 (K): HA 4.864 4.864 4.600 0.264 RESID 34 (K): C 171.666 171.666 173.930 -2.264 RESID 34 (K): CA 52.148 52.148 56.294 -4.146 RESID 34 (K): CB 32.813 32.813 35.221 -2.408 RESID 34 (K): H 7.676 7.676 7.768 -0.092 RESID 35 (K): N 116.880 116.880 118.397 -1.517 RESID 35 (K): HA 4.499 4.499 4.718 -0.219 RESID 35 (K): C 172.133 172.133 174.180 -2.047 RESID 35 (K): CA 52.155 52.155 54.711 -2.556 RESID 35 (K): CB 30.775 30.775 35.288 -4.513 RESID 35 (K): H 6.927 6.927 7.839 -0.912 RESID 36 (C): N 117.678 117.678 120.616 -2.938 RESID 36 (C): HA 4.687 4.687 4.854 -0.167 RESID 36 (C): C 174.909 174.909 176.257 -1.348 RESID 36 (C): CA 53.356 53.356 58.519 -5.163 RESID 36 (C): CB 38.703 38.703 26.771 11.932 RESID 36 (C): H 8.572 8.572 8.861 -0.289 RESID 37 (T): N 121.872 121.872 120.243 1.629 RESID 37 (T): HA 4.219 4.219 4.359 -0.140 RESID 37 (T): C 172.565 172.565 173.977 -1.412 RESID 37 (T): CA 60.478 60.478 63.230 -2.752 RESID 37 (T): CB 68.235 68.235 69.599 -1.364 RESID 37 (T): H 10.105 10.105 8.600 1.505 RESID 38 (K): N 122.020 122.020 121.554 0.466 RESID 38 (K): HA 4.155 4.155 4.499 -0.344 RESID 38 (K): C 170.713 170.713 174.809 -4.096 RESID 38 (K): CA 53.865 53.865 54.901 -1.036 RESID 38 (K): CB 32.499 32.499 35.300 -2.801 RESID 38 (K): H 7.258 7.258 7.661 -0.403 RESID 39 (D): N 124.776 124.776 122.121 2.655 RESID 39 (D): HA 4.577 4.577 4.587 -0.010 RESID 39 (D): C 175.068 175.068 176.398 -1.330 RESID 39 (D): CA 54.033 54.033 54.637 -0.604 RESID 39 (D): CB 37.454 37.454 41.326 -3.872 RESID 39 (D): H 8.783 8.783 8.570 0.213 RESID 40 (N): N 114.764 114.764 116.135 -1.371 RESID 40 (N): HA 4.262 4.262 4.266 -0.004 RESID 40 (N): C 171.530 171.530 174.679 -3.149 RESID 40 (N): CA 52.975 52.975 54.336 -1.361 RESID 40 (N): CB 34.180 34.180 38.284 -4.104 RESID 40 (N): H 9.467 9.467 8.336 1.131 RESID 41 (N): N 120.183 120.183 115.294 4.889 RESID 41 (N): HA 4.675 4.675 4.502 0.173 RESID 41 (N): C 171.964 171.964 175.043 -3.079 RESID 41 (N): CA 49.368 49.368 54.826 -5.458 RESID 41 (N): CB 36.398 36.398 39.457 -3.059 RESID 41 (N): H 7.729 7.729 8.088 -0.359 RESID 42 (K): N 119.700 119.700 117.719 1.981 RESID 42 (K): HA 4.355 4.355 5.134 -0.779 RESID 42 (K): CA 54.550 54.550 55.158 -0.608 RESID 42 (K): CB 30.627 30.627 36.175 -5.548 RESID 42 (K): H 8.496 8.496 8.234 0.262 RESID 43 (C): N 113.920 113.920 118.201 -4.281 RESID 43 (C): HA 5.344 5.344 5.440 -0.096 RESID 43 (C): C 169.725 169.725 173.819 -4.094 RESID 43 (C): CA 50.891 50.891 56.860 -5.969 RESID 43 (C): H 7.542 7.542 9.235 -1.693 RESID 44 (T): N 113.141 113.141 115.459 -2.318 RESID 44 (T): HA 5.229 5.229 5.057 0.172 RESID 44 (T): C 169.993 169.993 173.048 -3.055 RESID 44 (T): CA 57.308 57.308 61.086 -3.778 RESID 44 (T): CB 69.607 69.607 71.400 -1.793 RESID 44 (T): H 8.987 8.987 8.974 0.013 RESID 45 (V): N 121.909 121.909 123.033 -1.124 RESID 45 (V): HA 4.487 4.487 4.858 -0.371 RESID 45 (V): C 171.182 171.182 173.838 -2.656 RESID 45 (V): CA 58.069 58.069 61.129 -3.060 RESID 45 (V): CB 33.384 33.384 35.112 -1.728 RESID 45 (V): H 8.571 8.571 8.089 0.482 RESID 46 (D): N 126.446 126.446 127.073 -0.627 RESID 46 (D): HA 5.327 5.327 5.340 -0.013 RESID 46 (D): C 175.630 175.630 177.060 -1.430 RESID 46 (D): CA 49.255 49.255 53.079 -3.824 RESID 46 (D): CB 40.051 40.051 44.160 -4.109 RESID 46 (D): H 8.566 8.566 8.795 -0.229 RESID 47 (T): N 114.273 114.273 120.758 -6.485 RESID 47 (T): HA 4.185 4.185 4.256 -0.071 RESID 47 (T): C 173.322 173.322 174.982 -1.660 RESID 47 (T): CA 60.559 60.559 64.848 -4.289 RESID 47 (T): CB 66.582 66.582 69.198 -2.616 RESID 47 (T): H 9.087 9.087 8.759 0.328 RESID 48 (Y): N 123.848 123.848 122.210 1.638 RESID 48 (Y): HA 4.393 4.393 4.420 -0.027 RESID 48 (Y): C 173.776 173.776 176.573 -2.797 RESID 48 (Y): CA 57.619 57.619 60.674 -3.055 RESID 48 (Y): CB 35.817 35.817 38.893 -3.076 RESID 48 (Y): H 8.818 8.818 8.056 0.762 RESID 49 (N): N 113.642 113.642 114.147 -0.505 RESID 49 (N): HA 4.465 4.465 4.699 -0.234 RESID 49 (N): C 172.356 172.356 174.693 -2.337 RESID 49 (N): CA 49.231 49.231 53.016 -3.785 RESID 49 (N): CB 34.484 34.484 38.898 -4.414 RESID 49 (N): H 7.460 7.460 8.186 -0.726 RESID 50 (N): N 117.167 117.167 117.222 -0.055 RESID 50 (N): HA 4.190 4.190 4.411 -0.221 RESID 50 (N): C 170.581 170.581 173.364 -2.783 RESID 50 (N): CA 51.663 51.663 54.325 -2.662 RESID 50 (N): CB 34.202 34.202 37.248 -3.046 RESID 50 (N): H 7.886 7.886 8.044 -0.158 RESID 51 (A): N 121.083 121.083 120.696 0.387 RESID 51 (A): HA 4.432 4.432 4.622 -0.190 RESID 51 (A): C 174.002 174.002 175.564 -1.562 RESID 51 (A): CA 49.603 49.603 51.425 -1.822 RESID 51 (A): CB 17.688 17.688 21.747 -4.059 RESID 51 (A): H 7.843 7.843 7.401 0.442 RESID 52 (V): N 125.592 125.592 121.420 4.172 RESID 52 (V): HA 4.899 4.899 5.113 -0.214 RESID 52 (V): C 171.449 171.449 175.034 -3.585 RESID 52 (V): CA 57.894 57.894 60.438 -2.544 RESID 52 (V): CB 32.369 32.369 35.282 -2.913 RESID 52 (V): H 8.241 8.241 8.352 -0.112 RESID 53 (D): N 125.731 125.731 125.474 0.257 RESID 53 (D): HA 4.923 4.923 4.963 -0.040 RESID 53 (D): C 172.314 172.314 174.467 -2.153 RESID 53 (D): CA 50.331 50.331 53.129 -2.798 RESID 53 (D): CB 40.762 40.762 44.677 -3.915 RESID 53 (D): H 8.613 8.613 8.955 -0.342 RESID 54 (C): N 122.864 122.864 122.852 0.012 RESID 54 (C): HA 4.634 4.634 4.661 -0.027 RESID 54 (C): C 167.690 167.690 175.304 -7.614 RESID 54 (C): CA 51.047 51.047 57.696 -6.649 RESID 54 (C): CB 41.549 41.549 30.038 11.511 RESID 54 (C): H 8.627 8.627 8.824 -0.197 N HA C CA CB H RESID 3 (Y): 3.511 0.025 -2.318 -3.640 -2.260 0.517 RESID 4 (T): -2.823 0.347 -2.532 -2.955 -2.164 0.308 RESID 5 (G): 2.636 ----- -0.596 -2.488 ----- 1.221 RESID 6 (K): 1.455 0.174 -1.708 -3.227 -1.042 0.349 RESID 7 (C): 4.152 0.599 -4.239 -5.236 10.981 1.920 RESID 8 (T): -0.524 -0.124 -3.285 -2.801 -2.953 0.614 RESID 9 (K): 3.496 -0.770 -0.516 -1.158 -1.034 0.196 RESID 10 (S): 1.821 ----- 1.266 -0.949 ----- 1.372 RESID 11 (K): -2.324 -0.207 -3.144 -2.899 -1.839 -1.176 RESID 12 (N): 3.431 0.097 -1.710 -3.473 -3.176 -0.422 RESID 13 (E): -0.360 -0.004 -3.730 -2.308 0.643 -0.493 RESID 14 (C): 1.256 -0.316 -4.620 -6.457 8.947 0.481 RESID 15 (K): -12.019 -0.451 -1.957 -3.935 -3.974 0.113 RESID 16 (Y): 4.589 -0.077 -4.472 -3.270 -2.768 0.010 RESID 17 (K): -0.634 -0.490 -2.595 -3.519 -3.044 -0.188 RESID 18 (N): -0.128 -0.255 -2.471 -3.937 -3.956 -0.387 RESID 19 (D): -1.428 -0.081 -2.876 -2.482 -2.691 -0.582 RESID 20 (A): -0.766 0.152 -3.738 -3.348 -2.969 -0.475 RESID 21 (G): 20.307 ----- -3.202 -2.263 ----- 0.195 RESID 22 (K): -0.312 -0.093 -1.152 -4.173 -3.161 -0.183 RESID 23 (D): 5.442 -0.311 -3.178 -1.670 -3.623 0.222 RESID 24 (T): 2.430 -0.406 -5.208 -1.785 -2.580 -0.008 RESID 25 (F): -1.489 -0.154 -1.473 -1.590 -1.834 0.682 RESID 26 (I): -1.085 -0.009 -4.057 -2.987 -3.210 -0.101 RESID 27 (K): 1.695 -0.144 -1.262 -0.653 -2.571 0.096 RESID 28 (C): -2.661 -0.253 -3.778 -4.680 9.956 -0.226 RESID 30 (K): -3.616 -0.351 -2.258 -3.116 -2.312 -0.464 RESID 31 (F): -1.387 -0.025 -3.921 -4.344 -2.352 -1.467 RESID 32 (D): -0.487 -0.291 -3.162 -1.753 -2.939 -0.069 RESID 33 (N): -3.838 -0.072 -2.734 -3.060 -4.046 -0.073 RESID 34 (K): -0.295 0.264 -2.264 -4.146 -2.408 -0.092 RESID 35 (K): -1.517 -0.219 -2.047 -2.556 -4.513 -0.912 RESID 36 (C): -2.938 -0.167 -1.348 -5.163 11.932 -0.289 RESID 37 (T): 1.629 -0.140 -1.412 -2.752 -1.364 1.505 RESID 38 (K): 0.466 -0.344 -4.096 -1.036 -2.801 -0.403 RESID 39 (D): 2.655 -0.010 -1.330 -0.604 -3.872 0.213 RESID 40 (N): -1.371 -0.004 -3.149 -1.361 -4.104 1.131 RESID 41 (N): 4.889 0.173 -3.079 -5.458 -3.059 -0.359 RESID 42 (K): 1.981 -0.779 ----- -0.608 -5.548 0.262 RESID 43 (C): -4.281 -0.096 -4.094 -5.969 ----- -1.693 RESID 44 (T): -2.318 0.172 -3.055 -3.778 -1.793 0.013 RESID 45 (V): -1.124 -0.371 -2.656 -3.060 -1.728 0.482 RESID 46 (D): -0.627 -0.013 -1.430 -3.824 -4.109 -0.229 RESID 47 (T): -6.485 -0.071 -1.660 -4.289 -2.616 0.328 RESID 48 (Y): 1.638 -0.027 -2.797 -3.055 -3.076 0.762 RESID 49 (N): -0.505 -0.234 -2.337 -3.785 -4.414 -0.726 RESID 50 (N): -0.055 -0.221 -2.783 -2.662 -3.046 -0.158 RESID 51 (A): 0.387 -0.190 -1.562 -1.822 -4.059 0.442 RESID 52 (V): 4.172 -0.214 -3.585 -2.544 -2.913 -0.112 RESID 53 (D): 0.257 -0.040 -2.153 -2.798 -3.915 -0.342 RESID 54 (C): 0.012 -0.027 -7.614 -6.649 11.511 -0.197 DATA CS_STAT_INFO N RMS: 4.116 ppm Count: 52 Average Difference: -0.348 +/- 4.142 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 53 Average Difference: 0.128 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 3.021 ppm Count: 51 Average Difference: 2.685 +/- 1.397 ppm DATA CS_STAT_INFO CA RMS: 3.394 ppm Count: 52 Average Difference: 3.081 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 4.539 ppm Count: 48 Average Difference: 1.490 +/- 4.333 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 52 Average Difference: -0.045 +/- 0.683 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 119.400 0.403 RESID 2 (K): HA 5.249 5.249 4.543 0.706 RESID 2 (K): C 172.912 172.912 174.814 -1.902 RESID 2 (K): CA 52.189 52.189 55.672 -3.483 RESID 2 (K): CB 31.708 31.708 33.955 -2.247 RESID 2 (K): H 8.180 8.180 7.463 0.717 RESID 3 (Y): N 122.744 122.744 124.922 -2.178 RESID 3 (Y): HA 4.796 4.796 4.783 0.013 RESID 3 (Y): C 172.523 172.523 175.430 -2.907 RESID 3 (Y): CA 53.741 53.741 56.853 -3.112 RESID 3 (Y): CB 39.690 39.690 40.538 -0.849 RESID 3 (Y): H 8.951 8.951 8.093 0.858 RESID 4 (T): N 117.010 117.010 119.224 -2.214 RESID 4 (T): HA 5.012 5.012 4.711 0.301 RESID 4 (T): C 171.489 171.489 173.871 -2.382 RESID 4 (T): CA 58.808 58.808 61.424 -2.616 RESID 4 (T): CB 67.837 67.837 69.984 -2.147 RESID 4 (T): H 8.870 8.870 8.676 0.194 RESID 5 (G): N 115.340 115.340 112.025 3.315 RESID 5 (G): C 171.505 171.505 172.039 -0.534 RESID 5 (G): CA 42.066 42.066 44.573 -2.507 RESID 5 (G): H 9.116 9.116 8.011 1.105 RESID 6 (K): N 121.120 121.120 119.732 1.388 RESID 6 (K): HA 5.389 5.389 5.186 0.203 RESID 6 (K): C 174.162 174.162 175.775 -1.613 RESID 6 (K): CA 51.644 51.644 54.901 -3.257 RESID 6 (K): CB 34.997 34.997 36.088 -1.091 RESID 6 (K): H 8.408 8.408 8.070 0.338 RESID 7 (C): N 122.530 122.530 118.959 3.571 RESID 7 (C): HA 6.332 6.332 5.716 0.616 RESID 7 (C): C 169.635 169.635 174.086 -4.451 RESID 7 (C): CA 50.410 50.410 55.701 -5.291 RESID 7 (C): CB 42.645 42.645 31.553 11.092 RESID 7 (C): H 9.795 9.795 7.936 1.859 RESID 8 (T): N 112.909 112.909 114.198 -1.289 RESID 8 (T): HA 4.690 4.690 4.666 0.024 RESID 8 (T): C 172.048 172.048 175.017 -2.969 RESID 8 (T): CA 57.291 57.291 60.514 -3.223 RESID 8 (T): CB 68.608 68.608 71.059 -2.451 RESID 8 (T): H 8.630 8.630 8.123 0.507 RESID 9 (K): N 127.151 127.151 124.325 2.826 RESID 9 (K): HA 3.558 3.558 4.147 -0.589 RESID 9 (K): C 176.697 176.697 176.841 -0.144 RESID 9 (K): CA 57.196 57.196 58.283 -1.087 RESID 9 (K): CB 31.079 31.079 32.279 -1.200 RESID 9 (K): H 8.916 8.916 8.747 0.169 RESID 10 (S): N 116.323 116.323 114.672 1.651 RESID 10 (S): C 176.174 176.174 175.377 0.797 RESID 10 (S): CA 59.045 59.045 60.003 -0.958 RESID 10 (S): H 9.391 9.391 8.041 1.350 RESID 11 (K): N 116.908 116.908 120.723 -3.815 RESID 11 (K): HA 4.151 4.151 4.331 -0.180 RESID 11 (K): C 173.027 173.027 176.336 -3.309 RESID 11 (K): CA 53.362 53.362 56.006 -2.644 RESID 11 (K): CB 30.550 30.550 32.561 -2.011 RESID 11 (K): H 7.079 7.079 8.021 -0.942 RESID 12 (N): N 120.313 120.313 116.776 3.537 RESID 12 (N): HA 4.585 4.585 4.509 0.076 RESID 12 (N): C 171.411 171.411 173.155 -1.744 RESID 12 (N): CA 50.874 50.874 54.373 -3.499 RESID 12 (N): CB 34.483 34.483 37.575 -3.092 RESID 12 (N): H 7.589 7.589 7.939 -0.350 RESID 13 (E): N 114.653 114.653 116.970 -2.317 RESID 13 (E): HA 4.874 4.874 4.657 0.217 RESID 13 (E): C 170.929 170.929 174.612 -3.683 RESID 13 (E): CA 52.029 52.029 54.691 -2.662 RESID 13 (E): CB 33.773 33.773 33.151 0.622 RESID 13 (E): H 7.237 7.237 7.809 -0.572 RESID 14 (C): N 123.273 123.273 123.531 -0.258 RESID 14 (C): HA 4.632 4.632 5.051 -0.419 RESID 14 (C): C 168.900 168.900 173.374 -4.474 RESID 14 (C): CA 51.114 51.114 57.156 -6.042 RESID 14 (C): CB 39.542 39.542 30.480 9.062 RESID 14 (C): H 9.637 9.637 9.033 0.604 RESID 15 (K): N 111.712 111.712 122.583 -10.871 RESID 15 (K): HA 4.928 4.928 5.441 -0.513 RESID 15 (K): C 172.655 172.655 174.575 -1.920 RESID 15 (K): CA 51.435 51.435 55.223 -3.788 RESID 15 (K): CB 31.472 31.472 34.408 -2.936 RESID 15 (K): H 8.620 8.620 8.479 0.141 RESID 16 (Y): N 126.641 126.641 119.625 7.016 RESID 16 (Y): HA 4.905 4.905 5.011 -0.106 RESID 16 (Y): C 168.924 168.924 173.524 -4.600 RESID 16 (Y): CA 52.093 52.093 55.808 -3.715 RESID 16 (Y): CB 38.479 38.479 41.935 -3.456 RESID 16 (Y): H 8.993 8.993 9.149 -0.156 RESID 17 (K): N 120.730 120.730 121.779 -1.049 RESID 17 (K): HA 4.414 4.414 4.727 -0.313 RESID 17 (K): C 173.386 173.386 176.281 -2.895 RESID 17 (K): CA 51.694 51.694 55.094 -3.400 RESID 17 (K): CB 30.894 30.894 33.753 -2.859 RESID 17 (K): H 8.414 8.414 8.718 -0.304 RESID 18 (N): N 122.104 122.104 123.613 -1.509 RESID 18 (N): HA 4.096 4.096 3.788 0.308 RESID 18 (N): C 173.990 173.990 176.694 -2.704 RESID 18 (N): CA 48.158 48.158 52.365 -4.207 RESID 18 (N): CB 35.143 35.143 39.227 -4.084 RESID 18 (N): H 7.729 7.729 7.931 -0.202 RESID 19 (D): N 117.316 117.316 117.983 -0.667 RESID 19 (D): HA 4.373 4.373 4.494 -0.121 RESID 19 (D): C 173.929 173.929 176.576 -2.647 RESID 19 (D): CA 54.265 54.265 56.971 -2.706 RESID 19 (D): CB 37.359 37.359 40.171 -2.812 RESID 19 (D): H 8.231 8.231 8.819 -0.588 RESID 20 (A): N 120.814 120.814 121.347 -0.533 RESID 20 (A): HA 4.395 4.395 4.225 0.170 RESID 20 (A): C 174.854 174.854 178.383 -3.529 RESID 20 (A): CA 48.765 48.765 52.290 -3.525 RESID 20 (A): CB 16.013 16.013 19.245 -3.232 RESID 20 (A): H 7.413 7.413 8.531 -1.118 RESID 21 (G): N 126.585 126.585 105.581 21.004 RESID 21 (G): C 171.015 171.015 173.765 -2.750 RESID 21 (G): CA 42.827 42.827 45.151 -2.325 RESID 21 (G): H 8.162 8.162 7.922 0.240 RESID 22 (K): N 120.322 120.322 121.058 -0.736 RESID 22 (K): HA 4.317 4.317 4.223 0.094 RESID 22 (K): C 174.076 174.076 175.695 -1.619 RESID 22 (K): CA 51.436 51.436 56.023 -4.587 RESID 22 (K): CB 30.576 30.576 32.868 -2.292 RESID 22 (K): H 7.676 7.676 7.720 -0.043 RESID 23 (D): N 126.455 126.455 123.517 2.938 RESID 23 (D): HA 4.262 4.262 4.477 -0.215 RESID 23 (D): C 172.391 172.391 175.838 -3.447 RESID 23 (D): CA 52.973 52.973 55.224 -2.251 RESID 23 (D): CB 38.123 38.123 41.197 -3.074 RESID 23 (D): H 8.619 8.619 8.507 0.112 RESID 24 (T): N 122.762 122.762 120.418 2.344 RESID 24 (T): HA 4.009 4.009 4.417 -0.408 RESID 24 (T): C 167.562 167.562 173.014 -5.452 RESID 24 (T): CA 59.223 59.223 61.034 -1.811 RESID 24 (T): CB 67.985 67.985 70.779 -2.795 RESID 24 (T): H 8.773 8.773 8.661 0.112 RESID 25 (F): N 122.224 122.224 123.980 -1.756 RESID 25 (F): HA 5.382 5.382 5.490 -0.108 RESID 25 (F): C 172.781 172.781 174.150 -1.369 RESID 25 (F): CA 53.597 53.597 55.474 -1.877 RESID 25 (F): CB 39.245 39.245 40.813 -1.568 RESID 25 (F): H 8.314 8.314 7.681 0.633 RESID 26 (I): N 123.050 123.050 124.318 -1.268 RESID 26 (I): HA 4.616 4.616 4.552 0.064 RESID 26 (I): C 170.373 170.373 174.176 -3.803 RESID 26 (I): CA 56.844 56.844 59.340 -2.496 RESID 26 (I): CB 39.475 39.475 42.862 -3.388 RESID 26 (I): H 9.093 9.093 8.929 0.164 RESID 27 (K): N 126.928 126.928 124.322 2.606 RESID 27 (K): HA 4.191 4.191 4.312 -0.121 RESID 27 (K): C 174.551 174.551 176.029 -1.478 RESID 27 (K): CA 55.166 55.166 57.197 -2.031 RESID 27 (K): CB 29.580 29.580 32.729 -3.149 RESID 27 (K): H 8.309 8.309 8.260 0.049 RESID 28 (C): N 119.357 119.357 122.811 -3.454 RESID 28 (C): HA 4.572 4.572 4.959 -0.387 RESID 28 (C): C 169.287 169.287 172.924 -3.637 RESID 28 (C): CA 52.541 52.541 56.998 -4.457 RESID 28 (C): CB 38.587 38.587 28.628 9.959 RESID 28 (C): H 8.414 8.414 8.257 0.157 RESID 30 (K): N 116.481 116.481 120.110 -3.629 RESID 30 (K): HA 3.956 3.956 4.278 -0.322 RESID 30 (K): C 173.819 173.819 176.101 -2.282 RESID 30 (K): CA 53.497 53.497 56.369 -2.872 RESID 30 (K): CB 30.090 30.090 32.293 -2.203 RESID 30 (K): H 8.004 8.004 8.298 -0.294 RESID 31 (F): N 116.963 116.963 118.916 -1.953 RESID 31 (F): HA 4.477 4.477 4.512 -0.035 RESID 31 (F): C 173.518 173.518 177.367 -3.849 RESID 31 (F): CA 54.044 54.044 58.066 -4.022 RESID 31 (F): CB 37.643 37.643 39.850 -2.207 RESID 31 (F): H 6.424 6.424 7.688 -1.264 RESID 32 (D): N 121.612 121.612 122.500 -0.888 RESID 32 (D): HA 4.136 4.136 4.430 -0.294 RESID 32 (D): C 173.688 173.688 176.785 -3.097 RESID 32 (D): CA 54.793 54.793 56.692 -1.899 RESID 32 (D): CB 37.892 37.892 40.706 -2.814 RESID 32 (D): H 8.800 8.800 8.900 -0.100 RESID 33 (N): N 113.168 113.168 117.507 -4.339 RESID 33 (N): HA 4.563 4.563 4.616 -0.053 RESID 33 (N): C 172.656 172.656 175.271 -2.615 RESID 33 (N): CA 51.362 51.362 54.310 -2.949 RESID 33 (N): CB 34.754 34.754 38.868 -4.114 RESID 33 (N): H 8.455 8.455 8.447 0.008 RESID 34 (K): N 117.622 117.622 118.026 -0.404 RESID 34 (K): HA 4.864 4.864 4.601 0.263 RESID 34 (K): C 171.666 171.666 173.926 -2.260 RESID 34 (K): CA 52.148 52.148 56.288 -4.140 RESID 34 (K): CB 32.813 32.813 35.160 -2.347 RESID 34 (K): H 7.676 7.676 7.715 -0.039 RESID 35 (K): N 116.880 116.880 117.591 -0.711 RESID 35 (K): HA 4.499 4.499 4.726 -0.227 RESID 35 (K): C 172.133 172.133 174.550 -2.417 RESID 35 (K): CA 52.155 52.155 54.816 -2.661 RESID 35 (K): CB 30.775 30.775 35.441 -4.666 RESID 35 (K): H 6.927 6.927 8.013 -1.086 RESID 36 (C): N 117.678 117.678 120.689 -3.011 RESID 36 (C): HA 4.687 4.687 4.817 -0.130 RESID 36 (C): C 174.909 174.909 176.224 -1.315 RESID 36 (C): CA 53.356 53.356 59.389 -6.033 RESID 36 (C): CB 38.703 38.703 26.382 12.321 RESID 36 (C): H 8.572 8.572 8.653 -0.081 RESID 37 (T): N 121.872 121.872 119.093 2.779 RESID 37 (T): HA 4.219 4.219 4.339 -0.120 RESID 37 (T): C 172.565 172.565 173.732 -1.167 RESID 37 (T): CA 60.478 60.478 62.925 -2.447 RESID 37 (T): CB 68.235 68.235 70.031 -1.796 RESID 37 (T): H 10.105 10.105 8.646 1.459 RESID 38 (K): N 122.020 122.020 119.930 2.090 RESID 38 (K): HA 4.155 4.155 4.542 -0.387 RESID 38 (K): C 170.713 170.713 174.393 -3.680 RESID 38 (K): CA 53.865 53.865 54.638 -0.773 RESID 38 (K): CB 32.499 32.499 36.102 -3.603 RESID 38 (K): H 7.258 7.258 7.728 -0.470 RESID 39 (D): N 124.776 124.776 121.500 3.276 RESID 39 (D): HA 4.577 4.577 4.624 -0.047 RESID 39 (D): C 175.068 175.068 176.632 -1.564 RESID 39 (D): CA 54.033 54.033 54.481 -0.448 RESID 39 (D): CB 37.454 37.454 41.259 -3.805 RESID 39 (D): H 8.783 8.783 8.532 0.251 RESID 40 (N): N 114.764 114.764 115.860 -1.096 RESID 40 (N): HA 4.262 4.262 4.322 -0.060 RESID 40 (N): C 171.530 171.530 174.715 -3.185 RESID 40 (N): CA 52.975 52.975 54.504 -1.529 RESID 40 (N): CB 34.180 34.180 38.419 -4.239 RESID 40 (N): H 9.467 9.467 8.535 0.932 RESID 41 (N): N 120.183 120.183 116.211 3.972 RESID 41 (N): HA 4.675 4.675 4.519 0.156 RESID 41 (N): C 171.964 171.964 174.972 -3.008 RESID 41 (N): CA 49.368 49.368 54.399 -5.031 RESID 41 (N): CB 36.398 36.398 39.594 -3.196 RESID 41 (N): H 7.729 7.729 7.824 -0.095 RESID 42 (K): N 119.700 119.700 117.654 2.046 RESID 42 (K): HA 4.355 4.355 5.073 -0.718 RESID 42 (K): CA 54.550 54.550 54.896 -0.346 RESID 42 (K): CB 30.627 30.627 35.750 -5.123 RESID 42 (K): H 8.496 8.496 8.189 0.307 RESID 43 (C): N 113.920 113.920 118.105 -4.185 RESID 43 (C): HA 5.344 5.344 5.526 -0.182 RESID 43 (C): C 169.725 169.725 173.201 -3.476 RESID 43 (C): CA 50.891 50.891 56.161 -5.270 RESID 43 (C): H 7.542 7.542 9.309 -1.767 RESID 44 (T): N 113.141 113.141 113.549 -0.408 RESID 44 (T): HA 5.229 5.229 5.128 0.101 RESID 44 (T): C 169.993 169.993 173.360 -3.367 RESID 44 (T): CA 57.308 57.308 61.048 -3.740 RESID 44 (T): CB 69.607 69.607 71.640 -2.033 RESID 44 (T): H 8.987 8.987 8.861 0.126 RESID 45 (V): N 121.909 121.909 122.783 -0.874 RESID 45 (V): HA 4.487 4.487 4.545 -0.058 RESID 45 (V): C 171.182 171.182 173.666 -2.484 RESID 45 (V): CA 58.069 58.069 61.163 -3.094 RESID 45 (V): CB 33.384 33.384 34.642 -1.258 RESID 45 (V): H 8.571 8.571 7.989 0.582 RESID 46 (D): N 126.446 126.446 126.958 -0.512 RESID 46 (D): HA 5.327 5.327 5.338 -0.011 RESID 46 (D): C 175.630 175.630 176.938 -1.308 RESID 46 (D): CA 49.255 49.255 52.910 -3.655 RESID 46 (D): CB 40.051 40.051 44.161 -4.110 RESID 46 (D): H 8.566 8.566 8.391 0.175 RESID 47 (T): N 114.273 114.273 119.079 -4.806 RESID 47 (T): HA 4.185 4.185 4.382 -0.197 RESID 47 (T): C 173.322 173.322 175.100 -1.778 RESID 47 (T): CA 60.559 60.559 64.156 -3.597 RESID 47 (T): CB 66.582 66.582 69.237 -2.655 RESID 47 (T): H 9.087 9.087 8.697 0.390 RESID 48 (Y): N 123.848 123.848 120.965 2.883 RESID 48 (Y): HA 4.393 4.393 4.320 0.073 RESID 48 (Y): C 173.776 173.776 176.364 -2.588 RESID 48 (Y): CA 57.619 57.619 61.352 -3.733 RESID 48 (Y): CB 35.817 35.817 38.873 -3.056 RESID 48 (Y): H 8.818 8.818 8.263 0.555 RESID 49 (N): N 113.642 113.642 114.586 -0.944 RESID 49 (N): HA 4.465 4.465 4.815 -0.350 RESID 49 (N): C 172.356 172.356 174.327 -1.971 RESID 49 (N): CA 49.231 49.231 52.986 -3.755 RESID 49 (N): CB 34.484 34.484 38.583 -4.099 RESID 49 (N): H 7.460 7.460 8.246 -0.786 RESID 50 (N): N 117.167 117.167 115.317 1.850 RESID 50 (N): HA 4.190 4.190 4.458 -0.268 RESID 50 (N): C 170.581 170.581 173.470 -2.889 RESID 50 (N): CA 51.663 51.663 54.245 -2.582 RESID 50 (N): CB 34.202 34.202 37.068 -2.866 RESID 50 (N): H 7.886 7.886 7.891 -0.005 RESID 51 (A): N 121.083 121.083 120.601 0.482 RESID 51 (A): HA 4.432 4.432 4.650 -0.218 RESID 51 (A): C 174.002 174.002 176.031 -2.029 RESID 51 (A): CA 49.603 49.603 51.202 -1.599 RESID 51 (A): CB 17.688 17.688 20.779 -3.091 RESID 51 (A): H 7.843 7.843 7.576 0.267 RESID 52 (V): N 125.592 125.592 119.228 6.364 RESID 52 (V): HA 4.899 4.899 5.266 -0.367 RESID 52 (V): C 171.449 171.449 174.624 -3.175 RESID 52 (V): CA 57.894 57.894 59.682 -1.788 RESID 52 (V): CB 32.369 32.369 33.968 -1.599 RESID 52 (V): H 8.241 8.241 8.390 -0.149 RESID 53 (D): N 125.731 125.731 125.964 -0.233 RESID 53 (D): HA 4.923 4.923 4.972 -0.049 RESID 53 (D): C 172.314 172.314 174.509 -2.195 RESID 53 (D): CA 50.331 50.331 53.899 -3.568 RESID 53 (D): CB 40.762 40.762 44.642 -3.880 RESID 53 (D): H 8.613 8.613 8.823 -0.210 RESID 54 (C): N 122.864 122.864 122.076 0.788 RESID 54 (C): HA 4.634 4.634 4.605 0.029 RESID 54 (C): C 167.690 167.690 174.802 -7.112 RESID 54 (C): CA 51.047 51.047 58.120 -7.073 RESID 54 (C): CB 41.549 41.549 30.279 11.270 RESID 54 (C): H 8.627 8.627 8.877 -0.250 N HA C CA CB H RESID 3 (Y): -2.178 0.013 -2.907 -3.112 -0.849 0.858 RESID 4 (T): -2.214 0.301 -2.382 -2.616 -2.147 0.194 RESID 5 (G): 3.315 ----- -0.534 -2.507 ----- 1.105 RESID 6 (K): 1.388 0.203 -1.613 -3.257 -1.091 0.338 RESID 7 (C): 3.571 0.616 -4.451 -5.291 11.092 1.859 RESID 8 (T): -1.289 0.024 -2.969 -3.223 -2.451 0.507 RESID 9 (K): 2.826 -0.589 -0.144 -1.087 -1.200 0.169 RESID 10 (S): 1.651 ----- 0.797 -0.958 ----- 1.350 RESID 11 (K): -3.815 -0.180 -3.309 -2.644 -2.011 -0.942 RESID 12 (N): 3.537 0.076 -1.744 -3.499 -3.092 -0.350 RESID 13 (E): -2.317 0.217 -3.683 -2.662 0.622 -0.572 RESID 14 (C): -0.258 -0.419 -4.474 -6.042 9.062 0.604 RESID 15 (K): -10.871 -0.513 -1.920 -3.788 -2.936 0.141 RESID 16 (Y): 7.016 -0.106 -4.600 -3.715 -3.456 -0.156 RESID 17 (K): -1.049 -0.313 -2.895 -3.400 -2.859 -0.304 RESID 18 (N): -1.509 0.308 -2.704 -4.207 -4.084 -0.202 RESID 19 (D): -0.667 -0.121 -2.647 -2.706 -2.812 -0.588 RESID 20 (A): -0.533 0.170 -3.529 -3.525 -3.232 -1.118 RESID 21 (G): 21.004 ----- -2.750 -2.325 ----- 0.240 RESID 22 (K): -0.736 0.094 -1.619 -4.587 -2.292 -0.043 RESID 23 (D): 2.938 -0.215 -3.447 -2.251 -3.074 0.112 RESID 24 (T): 2.344 -0.408 -5.452 -1.811 -2.795 0.112 RESID 25 (F): -1.756 -0.108 -1.369 -1.877 -1.568 0.633 RESID 26 (I): -1.268 0.064 -3.803 -2.496 -3.388 0.164 RESID 27 (K): 2.606 -0.121 -1.478 -2.031 -3.149 0.049 RESID 28 (C): -3.454 -0.387 -3.637 -4.457 9.959 0.157 RESID 30 (K): -3.629 -0.322 -2.282 -2.872 -2.203 -0.294 RESID 31 (F): -1.953 -0.035 -3.849 -4.022 -2.207 -1.264 RESID 32 (D): -0.888 -0.294 -3.097 -1.899 -2.814 -0.100 RESID 33 (N): -4.339 -0.053 -2.615 -2.949 -4.114 0.008 RESID 34 (K): -0.404 0.263 -2.260 -4.140 -2.347 -0.039 RESID 35 (K): -0.711 -0.227 -2.417 -2.661 -4.666 -1.086 RESID 36 (C): -3.011 -0.130 -1.315 -6.033 12.321 -0.081 RESID 37 (T): 2.779 -0.120 -1.167 -2.447 -1.796 1.459 RESID 38 (K): 2.090 -0.387 -3.680 -0.773 -3.603 -0.470 RESID 39 (D): 3.276 -0.047 -1.564 -0.448 -3.805 0.251 RESID 40 (N): -1.096 -0.060 -3.185 -1.529 -4.239 0.932 RESID 41 (N): 3.972 0.156 -3.008 -5.031 -3.196 -0.095 RESID 42 (K): 2.046 -0.718 ----- -0.346 -5.123 0.307 RESID 43 (C): -4.185 -0.182 -3.476 -5.270 ----- -1.767 RESID 44 (T): -0.408 0.101 -3.367 -3.740 -2.033 0.126 RESID 45 (V): -0.874 -0.058 -2.484 -3.094 -1.258 0.582 RESID 46 (D): -0.512 -0.011 -1.308 -3.655 -4.110 0.175 RESID 47 (T): -4.806 -0.197 -1.778 -3.597 -2.655 0.390 RESID 48 (Y): 2.883 0.073 -2.588 -3.733 -3.056 0.555 RESID 49 (N): -0.944 -0.350 -1.971 -3.755 -4.099 -0.786 RESID 50 (N): 1.850 -0.268 -2.889 -2.582 -2.866 -0.005 RESID 51 (A): 0.482 -0.218 -2.029 -1.599 -3.091 0.267 RESID 52 (V): 6.364 -0.367 -3.175 -1.788 -1.599 -0.149 RESID 53 (D): -0.233 -0.049 -2.195 -3.568 -3.880 -0.210 RESID 54 (C): 0.788 0.029 -7.112 -7.073 11.270 -0.250 DATA CS_STAT_INFO N RMS: 4.200 ppm Count: 52 Average Difference: -0.331 +/- 4.228 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 53 Average Difference: 0.088 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 2.969 ppm Count: 51 Average Difference: 2.666 +/- 1.320 ppm DATA CS_STAT_INFO CA RMS: 3.417 ppm Count: 52 Average Difference: 3.118 +/- 1.411 ppm DATA CS_STAT_INFO CB RMS: 4.482 ppm Count: 48 Average Difference: 1.358 +/- 4.317 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 52 Average Difference: -0.067 +/- 0.672 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 118.912 0.891 RESID 2 (K): HA 5.249 5.249 5.308 -0.059 RESID 2 (K): C 172.912 172.912 175.514 -2.602 RESID 2 (K): CA 52.189 52.189 54.522 -2.333 RESID 2 (K): CB 31.708 31.708 34.500 -2.792 RESID 2 (K): H 8.180 8.180 7.544 0.636 RESID 3 (Y): N 122.744 122.744 122.372 0.372 RESID 3 (Y): HA 4.796 4.796 4.711 0.085 RESID 3 (Y): C 172.523 172.523 175.309 -2.786 RESID 3 (Y): CA 53.741 53.741 56.957 -3.216 RESID 3 (Y): CB 39.690 39.690 40.641 -0.951 RESID 3 (Y): H 8.951 8.951 8.719 0.232 RESID 4 (T): N 117.010 117.010 119.388 -2.378 RESID 4 (T): HA 5.012 5.012 4.657 0.355 RESID 4 (T): C 171.489 171.489 174.239 -2.750 RESID 4 (T): CA 58.808 58.808 60.946 -2.138 RESID 4 (T): CB 67.837 67.837 69.389 -1.552 RESID 4 (T): H 8.870 8.870 8.604 0.266 RESID 5 (G): N 115.340 115.340 112.086 3.254 RESID 5 (G): C 171.505 171.505 172.074 -0.569 RESID 5 (G): CA 42.066 42.066 44.659 -2.593 RESID 5 (G): H 9.116 9.116 7.923 1.193 RESID 6 (K): N 121.120 121.120 119.407 1.713 RESID 6 (K): HA 5.389 5.389 5.200 0.189 RESID 6 (K): C 174.162 174.162 175.763 -1.601 RESID 6 (K): CA 51.644 51.644 54.746 -3.102 RESID 6 (K): CB 34.997 34.997 35.914 -0.917 RESID 6 (K): H 8.408 8.408 8.305 0.103 RESID 7 (C): N 122.530 122.530 118.624 3.906 RESID 7 (C): HA 6.332 6.332 5.679 0.653 RESID 7 (C): C 169.635 169.635 173.640 -4.005 RESID 7 (C): CA 50.410 50.410 55.621 -5.211 RESID 7 (C): CB 42.645 42.645 31.374 11.271 RESID 7 (C): H 9.795 9.795 8.686 1.109 RESID 8 (T): N 112.909 112.909 112.963 -0.054 RESID 8 (T): HA 4.690 4.690 4.874 -0.184 RESID 8 (T): C 172.048 172.048 175.206 -3.158 RESID 8 (T): CA 57.291 57.291 59.975 -2.684 RESID 8 (T): CB 68.608 68.608 71.832 -3.224 RESID 8 (T): H 8.630 8.630 8.001 0.629 RESID 9 (K): N 127.151 127.151 123.138 4.013 RESID 9 (K): HA 3.558 3.558 4.279 -0.721 RESID 9 (K): C 176.697 176.697 176.965 -0.268 RESID 9 (K): CA 57.196 57.196 58.331 -1.135 RESID 9 (K): CB 31.079 31.079 31.934 -0.855 RESID 9 (K): H 8.916 8.916 8.664 0.252 RESID 10 (S): N 116.323 116.323 115.103 1.220 RESID 10 (S): C 176.174 176.174 175.491 0.683 RESID 10 (S): CA 59.045 59.045 60.584 -1.539 RESID 10 (S): H 9.391 9.391 8.129 1.262 RESID 11 (K): N 116.908 116.908 119.967 -3.059 RESID 11 (K): HA 4.151 4.151 4.298 -0.146 RESID 11 (K): C 173.027 173.027 176.326 -3.299 RESID 11 (K): CA 53.362 53.362 56.051 -2.689 RESID 11 (K): CB 30.550 30.550 32.483 -1.933 RESID 11 (K): H 7.079 7.079 8.197 -1.118 RESID 12 (N): N 120.313 120.313 116.942 3.371 RESID 12 (N): HA 4.585 4.585 4.498 0.087 RESID 12 (N): C 171.411 171.411 173.142 -1.731 RESID 12 (N): CA 50.874 50.874 54.401 -3.527 RESID 12 (N): CB 34.483 34.483 37.662 -3.179 RESID 12 (N): H 7.589 7.589 7.974 -0.385 RESID 13 (E): N 114.653 114.653 117.102 -2.449 RESID 13 (E): HA 4.874 4.874 4.805 0.069 RESID 13 (E): C 170.929 170.929 174.441 -3.512 RESID 13 (E): CA 52.029 52.029 54.707 -2.678 RESID 13 (E): CB 33.773 33.773 33.262 0.511 RESID 13 (E): H 7.237 7.237 7.861 -0.624 RESID 14 (C): N 123.273 123.273 123.966 -0.693 RESID 14 (C): HA 4.632 4.632 4.997 -0.365 RESID 14 (C): C 168.900 168.900 173.303 -4.403 RESID 14 (C): CA 51.114 51.114 57.335 -6.221 RESID 14 (C): CB 39.542 39.542 30.510 9.032 RESID 14 (C): H 9.637 9.637 9.132 0.505 RESID 15 (K): N 111.712 111.712 124.288 -12.576 RESID 15 (K): HA 4.928 4.928 5.137 -0.209 RESID 15 (K): C 172.655 172.655 174.506 -1.851 RESID 15 (K): CA 51.435 51.435 55.212 -3.777 RESID 15 (K): CB 31.472 31.472 34.913 -3.441 RESID 15 (K): H 8.620 8.620 8.646 -0.026 RESID 16 (Y): N 126.641 126.641 121.805 4.836 RESID 16 (Y): HA 4.905 4.905 5.102 -0.197 RESID 16 (Y): C 168.924 168.924 173.589 -4.665 RESID 16 (Y): CA 52.093 52.093 55.008 -2.915 RESID 16 (Y): CB 38.479 38.479 41.868 -3.389 RESID 16 (Y): H 8.993 8.993 8.915 0.078 RESID 17 (K): N 120.730 120.730 121.301 -0.571 RESID 17 (K): HA 4.414 4.414 5.028 -0.614 RESID 17 (K): C 173.386 173.386 176.150 -2.764 RESID 17 (K): CA 51.694 51.694 54.960 -3.266 RESID 17 (K): CB 30.894 30.894 34.786 -3.892 RESID 17 (K): H 8.414 8.414 8.710 -0.296 RESID 18 (N): N 122.104 122.104 121.759 0.345 RESID 18 (N): HA 4.096 4.096 4.266 -0.170 RESID 18 (N): C 173.990 173.990 176.481 -2.491 RESID 18 (N): CA 48.158 48.158 51.970 -3.812 RESID 18 (N): CB 35.143 35.143 39.048 -3.905 RESID 18 (N): H 7.729 7.729 8.300 -0.571 RESID 19 (D): N 117.316 117.316 120.692 -3.376 RESID 19 (D): HA 4.373 4.373 4.500 -0.127 RESID 19 (D): C 173.929 173.929 176.816 -2.887 RESID 19 (D): CA 54.265 54.265 56.864 -2.599 RESID 19 (D): CB 37.359 37.359 40.663 -3.304 RESID 19 (D): H 8.231 8.231 8.838 -0.607 RESID 20 (A): N 120.814 120.814 120.667 0.147 RESID 20 (A): HA 4.395 4.395 4.342 0.053 RESID 20 (A): C 174.854 174.854 178.154 -3.300 RESID 20 (A): CA 48.765 48.765 52.389 -3.624 RESID 20 (A): CB 16.013 16.013 18.808 -2.795 RESID 20 (A): H 7.413 7.413 8.071 -0.658 RESID 21 (G): N 126.585 126.585 105.933 20.652 RESID 21 (G): C 171.015 171.015 174.980 -3.965 RESID 21 (G): CA 42.827 42.827 45.087 -2.260 RESID 21 (G): H 8.162 8.162 8.221 -0.059 RESID 22 (K): N 120.322 120.322 122.133 -1.811 RESID 22 (K): HA 4.317 4.317 4.268 0.049 RESID 22 (K): C 174.076 174.076 174.909 -0.833 RESID 22 (K): CA 51.436 51.436 56.708 -5.272 RESID 22 (K): CB 30.576 30.576 33.386 -2.810 RESID 22 (K): H 7.676 7.676 7.808 -0.132 RESID 23 (D): N 126.455 126.455 121.456 4.999 RESID 23 (D): HA 4.262 4.262 4.909 -0.647 RESID 23 (D): C 172.391 172.391 175.720 -3.329 RESID 23 (D): CA 52.973 52.973 54.265 -1.292 RESID 23 (D): CB 38.123 38.123 41.779 -3.656 RESID 23 (D): H 8.619 8.619 8.465 0.154 RESID 24 (T): N 122.762 122.762 120.193 2.569 RESID 24 (T): HA 4.009 4.009 4.447 -0.438 RESID 24 (T): C 167.562 167.562 172.843 -5.281 RESID 24 (T): CA 59.223 59.223 60.974 -1.751 RESID 24 (T): CB 67.985 67.985 70.529 -2.544 RESID 24 (T): H 8.773 8.773 8.908 -0.135 RESID 25 (F): N 122.224 122.224 123.080 -0.856 RESID 25 (F): HA 5.382 5.382 5.348 0.034 RESID 25 (F): C 172.781 172.781 173.963 -1.182 RESID 25 (F): CA 53.597 53.597 55.242 -1.645 RESID 25 (F): CB 39.245 39.245 41.481 -2.236 RESID 25 (F): H 8.314 8.314 7.619 0.695 RESID 26 (I): N 123.050 123.050 123.499 -0.449 RESID 26 (I): HA 4.616 4.616 4.526 0.090 RESID 26 (I): C 170.373 170.373 174.246 -3.873 RESID 26 (I): CA 56.844 56.844 59.400 -2.556 RESID 26 (I): CB 39.475 39.475 42.883 -3.408 RESID 26 (I): H 9.093 9.093 8.922 0.171 RESID 27 (K): N 126.928 126.928 124.907 2.021 RESID 27 (K): HA 4.191 4.191 4.299 -0.108 RESID 27 (K): C 174.551 174.551 175.547 -0.996 RESID 27 (K): CA 55.166 55.166 56.182 -1.016 RESID 27 (K): CB 29.580 29.580 32.303 -2.723 RESID 27 (K): H 8.309 8.309 8.281 0.028 RESID 28 (C): N 119.357 119.357 121.853 -2.496 RESID 28 (C): HA 4.572 4.572 4.931 -0.359 RESID 28 (C): C 169.287 169.287 172.937 -3.650 RESID 28 (C): CA 52.541 52.541 57.327 -4.786 RESID 28 (C): CB 38.587 38.587 28.013 10.574 RESID 28 (C): H 8.414 8.414 8.725 -0.311 RESID 30 (K): N 116.481 116.481 119.916 -3.435 RESID 30 (K): HA 3.956 3.956 4.245 -0.289 RESID 30 (K): C 173.819 173.819 176.106 -2.287 RESID 30 (K): CA 53.497 53.497 56.395 -2.898 RESID 30 (K): CB 30.090 30.090 32.394 -2.304 RESID 30 (K): H 8.004 8.004 8.491 -0.487 RESID 31 (F): N 116.963 116.963 118.803 -1.840 RESID 31 (F): HA 4.477 4.477 4.419 0.058 RESID 31 (F): C 173.518 173.518 176.597 -3.079 RESID 31 (F): CA 54.044 54.044 57.858 -3.814 RESID 31 (F): CB 37.643 37.643 39.939 -2.296 RESID 31 (F): H 6.424 6.424 7.748 -1.324 RESID 32 (D): N 121.612 121.612 122.426 -0.814 RESID 32 (D): HA 4.136 4.136 4.357 -0.221 RESID 32 (D): C 173.688 173.688 176.858 -3.170 RESID 32 (D): CA 54.793 54.793 56.495 -1.702 RESID 32 (D): CB 37.892 37.892 40.583 -2.691 RESID 32 (D): H 8.800 8.800 8.868 -0.068 RESID 33 (N): N 113.168 113.168 116.775 -3.607 RESID 33 (N): HA 4.563 4.563 4.595 -0.032 RESID 33 (N): C 172.656 172.656 175.314 -2.658 RESID 33 (N): CA 51.362 51.362 54.508 -3.146 RESID 33 (N): CB 34.754 34.754 39.043 -4.289 RESID 33 (N): H 8.455 8.455 8.303 0.152 RESID 34 (K): N 117.622 117.622 118.594 -0.972 RESID 34 (K): HA 4.864 4.864 4.536 0.328 RESID 34 (K): C 171.666 171.666 174.116 -2.450 RESID 34 (K): CA 52.148 52.148 55.930 -3.782 RESID 34 (K): CB 32.813 32.813 34.802 -1.989 RESID 34 (K): H 7.676 7.676 7.910 -0.234 RESID 35 (K): N 116.880 116.880 119.759 -2.879 RESID 35 (K): HA 4.499 4.499 4.583 -0.084 RESID 35 (K): C 172.133 172.133 174.712 -2.579 RESID 35 (K): CA 52.155 52.155 55.201 -3.046 RESID 35 (K): CB 30.775 30.775 36.807 -6.032 RESID 35 (K): H 6.927 6.927 8.061 -1.134 RESID 36 (C): N 117.678 117.678 119.197 -1.519 RESID 36 (C): HA 4.687 4.687 4.814 -0.127 RESID 36 (C): C 174.909 174.909 176.375 -1.466 RESID 36 (C): CA 53.356 53.356 58.343 -4.987 RESID 36 (C): CB 38.703 38.703 27.298 11.405 RESID 36 (C): H 8.572 8.572 8.631 -0.059 RESID 37 (T): N 121.872 121.872 117.465 4.407 RESID 37 (T): HA 4.219 4.219 4.331 -0.112 RESID 37 (T): C 172.565 172.565 174.057 -1.492 RESID 37 (T): CA 60.478 60.478 63.024 -2.546 RESID 37 (T): CB 68.235 68.235 69.410 -1.175 RESID 37 (T): H 10.105 10.105 8.742 1.363 RESID 38 (K): N 122.020 122.020 120.727 1.293 RESID 38 (K): HA 4.155 4.155 4.609 -0.454 RESID 38 (K): C 170.713 170.713 174.423 -3.710 RESID 38 (K): CA 53.865 53.865 54.596 -0.730 RESID 38 (K): CB 32.499 32.499 36.121 -3.623 RESID 38 (K): H 7.258 7.258 7.419 -0.161 RESID 39 (D): N 124.776 124.776 119.927 4.849 RESID 39 (D): HA 4.577 4.577 4.554 0.023 RESID 39 (D): C 175.068 175.068 176.694 -1.626 RESID 39 (D): CA 54.033 54.033 54.282 -0.249 RESID 39 (D): CB 37.454 37.454 41.256 -3.802 RESID 39 (D): H 8.783 8.783 8.350 0.433 RESID 40 (N): N 114.764 114.764 115.658 -0.894 RESID 40 (N): HA 4.262 4.262 4.344 -0.082 RESID 40 (N): C 171.530 171.530 174.927 -3.397 RESID 40 (N): CA 52.975 52.975 54.527 -1.552 RESID 40 (N): CB 34.180 34.180 38.313 -4.133 RESID 40 (N): H 9.467 9.467 8.479 0.988 RESID 41 (N): N 120.183 120.183 117.154 3.029 RESID 41 (N): HA 4.675 4.675 4.628 0.047 RESID 41 (N): C 171.964 171.964 174.660 -2.696 RESID 41 (N): CA 49.368 49.368 54.630 -5.262 RESID 41 (N): CB 36.398 36.398 39.352 -2.954 RESID 41 (N): H 7.729 7.729 8.289 -0.560 RESID 42 (K): N 119.700 119.700 117.962 1.738 RESID 42 (K): HA 4.355 4.355 5.218 -0.863 RESID 42 (K): CA 54.550 54.550 55.340 -0.790 RESID 42 (K): CB 30.627 30.627 36.096 -5.469 RESID 42 (K): H 8.496 8.496 8.543 -0.047 RESID 43 (C): N 113.920 113.920 118.795 -4.875 RESID 43 (C): HA 5.344 5.344 5.509 -0.165 RESID 43 (C): C 169.725 169.725 174.052 -4.327 RESID 43 (C): CA 50.891 50.891 56.729 -5.838 RESID 43 (C): H 7.542 7.542 9.255 -1.713 RESID 44 (T): N 113.141 113.141 114.621 -1.480 RESID 44 (T): HA 5.229 5.229 5.047 0.182 RESID 44 (T): C 169.993 169.993 173.396 -3.403 RESID 44 (T): CA 57.308 57.308 61.366 -4.058 RESID 44 (T): CB 69.607 69.607 71.614 -2.007 RESID 44 (T): H 8.987 8.987 8.919 0.068 RESID 45 (V): N 121.909 121.909 123.234 -1.325 RESID 45 (V): HA 4.487 4.487 4.551 -0.064 RESID 45 (V): C 171.182 171.182 173.664 -2.482 RESID 45 (V): CA 58.069 58.069 61.282 -3.213 RESID 45 (V): CB 33.384 33.384 35.115 -1.731 RESID 45 (V): H 8.571 8.571 8.162 0.409 RESID 46 (D): N 126.446 126.446 125.993 0.453 RESID 46 (D): HA 5.327 5.327 5.403 -0.076 RESID 46 (D): C 175.630 175.630 176.765 -1.135 RESID 46 (D): CA 49.255 49.255 52.005 -2.750 RESID 46 (D): CB 40.051 40.051 44.360 -4.309 RESID 46 (D): H 8.566 8.566 8.348 0.218 RESID 47 (T): N 114.273 114.273 119.672 -5.399 RESID 47 (T): HA 4.185 4.185 4.419 -0.234 RESID 47 (T): C 173.322 173.322 174.897 -1.575 RESID 47 (T): CA 60.559 60.559 63.800 -3.241 RESID 47 (T): CB 66.582 66.582 69.404 -2.822 RESID 47 (T): H 9.087 9.087 8.205 0.882 RESID 48 (Y): N 123.848 123.848 121.121 2.727 RESID 48 (Y): HA 4.393 4.393 4.502 -0.109 RESID 48 (Y): C 173.776 173.776 176.222 -2.446 RESID 48 (Y): CA 57.619 57.619 60.550 -2.930 RESID 48 (Y): CB 35.817 35.817 38.948 -3.131 RESID 48 (Y): H 8.818 8.818 8.038 0.780 RESID 49 (N): N 113.642 113.642 114.875 -1.233 RESID 49 (N): HA 4.465 4.465 4.858 -0.393 RESID 49 (N): C 172.356 172.356 174.392 -2.036 RESID 49 (N): CA 49.231 49.231 53.058 -3.827 RESID 49 (N): CB 34.484 34.484 39.223 -4.739 RESID 49 (N): H 7.460 7.460 7.992 -0.532 RESID 50 (N): N 117.167 117.167 115.229 1.938 RESID 50 (N): HA 4.190 4.190 4.499 -0.309 RESID 50 (N): C 170.581 170.581 173.631 -3.050 RESID 50 (N): CA 51.663 51.663 54.465 -2.802 RESID 50 (N): CB 34.202 34.202 36.214 -2.012 RESID 50 (N): H 7.886 7.886 7.873 0.013 RESID 51 (A): N 121.083 121.083 120.786 0.297 RESID 51 (A): HA 4.432 4.432 4.609 -0.177 RESID 51 (A): C 174.002 174.002 176.017 -2.015 RESID 51 (A): CA 49.603 49.603 51.296 -1.693 RESID 51 (A): CB 17.688 17.688 21.050 -3.362 RESID 51 (A): H 7.843 7.843 7.486 0.357 RESID 52 (V): N 125.592 125.592 119.767 5.825 RESID 52 (V): HA 4.899 4.899 5.210 -0.311 RESID 52 (V): C 171.449 171.449 174.481 -3.032 RESID 52 (V): CA 57.894 57.894 60.202 -2.308 RESID 52 (V): CB 32.369 32.369 34.486 -2.117 RESID 52 (V): H 8.241 8.241 8.223 0.018 RESID 53 (D): N 125.731 125.731 125.722 0.009 RESID 53 (D): HA 4.923 4.923 4.974 -0.051 RESID 53 (D): C 172.314 172.314 174.270 -1.956 RESID 53 (D): CA 50.331 50.331 53.682 -3.351 RESID 53 (D): CB 40.762 40.762 44.368 -3.606 RESID 53 (D): H 8.613 8.613 8.760 -0.147 RESID 54 (C): N 122.864 122.864 123.689 -0.825 RESID 54 (C): HA 4.634 4.634 4.636 -0.002 RESID 54 (C): C 167.690 167.690 174.415 -6.725 RESID 54 (C): CA 51.047 51.047 58.000 -6.953 RESID 54 (C): CB 41.549 41.549 29.643 11.906 RESID 54 (C): H 8.627 8.627 8.905 -0.278 N HA C CA CB H RESID 3 (Y): 0.372 0.085 -2.786 -3.216 -0.951 0.232 RESID 4 (T): -2.378 0.355 -2.750 -2.138 -1.552 0.266 RESID 5 (G): 3.254 ----- -0.569 -2.593 ----- 1.193 RESID 6 (K): 1.713 0.189 -1.601 -3.102 -0.917 0.103 RESID 7 (C): 3.906 0.653 -4.005 -5.211 11.271 1.109 RESID 8 (T): -0.054 -0.184 -3.158 -2.684 -3.224 0.629 RESID 9 (K): 4.013 -0.721 -0.268 -1.135 -0.855 0.252 RESID 10 (S): 1.220 ----- 0.683 -1.539 ----- 1.262 RESID 11 (K): -3.059 -0.146 -3.299 -2.689 -1.933 -1.118 RESID 12 (N): 3.371 0.087 -1.731 -3.527 -3.179 -0.385 RESID 13 (E): -2.449 0.069 -3.512 -2.678 0.511 -0.624 RESID 14 (C): -0.693 -0.365 -4.403 -6.221 9.032 0.505 RESID 15 (K): -12.576 -0.209 -1.851 -3.777 -3.441 -0.026 RESID 16 (Y): 4.836 -0.197 -4.665 -2.915 -3.389 0.078 RESID 17 (K): -0.571 -0.614 -2.764 -3.266 -3.892 -0.296 RESID 18 (N): 0.345 -0.170 -2.491 -3.812 -3.905 -0.571 RESID 19 (D): -3.376 -0.127 -2.887 -2.599 -3.304 -0.607 RESID 20 (A): 0.147 0.053 -3.300 -3.624 -2.795 -0.658 RESID 21 (G): 20.652 ----- -3.965 -2.260 ----- -0.059 RESID 22 (K): -1.811 0.049 -0.833 -5.272 -2.810 -0.132 RESID 23 (D): 4.999 -0.647 -3.329 -1.292 -3.656 0.154 RESID 24 (T): 2.569 -0.438 -5.281 -1.751 -2.544 -0.135 RESID 25 (F): -0.856 0.034 -1.182 -1.645 -2.236 0.695 RESID 26 (I): -0.449 0.090 -3.873 -2.556 -3.408 0.171 RESID 27 (K): 2.021 -0.108 -0.996 -1.016 -2.723 0.028 RESID 28 (C): -2.496 -0.359 -3.650 -4.786 10.574 -0.311 RESID 30 (K): -3.435 -0.289 -2.287 -2.898 -2.304 -0.487 RESID 31 (F): -1.840 0.058 -3.079 -3.814 -2.296 -1.324 RESID 32 (D): -0.814 -0.221 -3.170 -1.702 -2.691 -0.068 RESID 33 (N): -3.607 -0.032 -2.658 -3.146 -4.289 0.152 RESID 34 (K): -0.972 0.328 -2.450 -3.782 -1.989 -0.234 RESID 35 (K): -2.879 -0.084 -2.579 -3.046 -6.032 -1.134 RESID 36 (C): -1.519 -0.127 -1.466 -4.987 11.405 -0.059 RESID 37 (T): 4.407 -0.112 -1.492 -2.546 -1.175 1.363 RESID 38 (K): 1.293 -0.454 -3.710 -0.730 -3.623 -0.161 RESID 39 (D): 4.849 0.023 -1.626 -0.249 -3.802 0.433 RESID 40 (N): -0.894 -0.082 -3.397 -1.552 -4.133 0.988 RESID 41 (N): 3.029 0.047 -2.696 -5.262 -2.954 -0.560 RESID 42 (K): 1.738 -0.863 ----- -0.790 -5.469 -0.047 RESID 43 (C): -4.875 -0.165 -4.327 -5.838 ----- -1.713 RESID 44 (T): -1.480 0.182 -3.403 -4.058 -2.007 0.068 RESID 45 (V): -1.325 -0.064 -2.482 -3.213 -1.731 0.409 RESID 46 (D): 0.453 -0.076 -1.135 -2.750 -4.309 0.218 RESID 47 (T): -5.399 -0.234 -1.575 -3.241 -2.822 0.882 RESID 48 (Y): 2.727 -0.109 -2.446 -2.930 -3.131 0.780 RESID 49 (N): -1.233 -0.393 -2.036 -3.827 -4.739 -0.532 RESID 50 (N): 1.938 -0.309 -3.050 -2.802 -2.012 0.013 RESID 51 (A): 0.297 -0.177 -2.015 -1.693 -3.362 0.357 RESID 52 (V): 5.825 -0.311 -3.032 -2.308 -2.117 0.018 RESID 53 (D): 0.009 -0.051 -1.956 -3.351 -3.606 -0.147 RESID 54 (C): -0.825 -0.002 -6.725 -6.953 11.906 -0.278 DATA CS_STAT_INFO N RMS: 4.271 ppm Count: 52 Average Difference: -0.366 +/- 4.297 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 53 Average Difference: 0.124 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 2.962 ppm Count: 51 Average Difference: 2.664 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 3.336 ppm Count: 52 Average Difference: 3.021 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 4.595 ppm Count: 48 Average Difference: 1.446 +/- 4.408 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 52 Average Difference: -0.026 +/- 0.641 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 119.243 0.560 RESID 2 (K): HA 5.249 5.249 4.560 0.689 RESID 2 (K): C 172.912 172.912 174.914 -2.002 RESID 2 (K): CA 52.189 52.189 55.811 -3.622 RESID 2 (K): CB 31.708 31.708 33.657 -1.949 RESID 2 (K): H 8.180 8.180 7.447 0.734 RESID 3 (Y): N 122.744 122.744 123.966 -1.222 RESID 3 (Y): HA 4.796 4.796 4.768 0.028 RESID 3 (Y): C 172.523 172.523 174.870 -2.347 RESID 3 (Y): CA 53.741 53.741 56.821 -3.080 RESID 3 (Y): CB 39.690 39.690 40.734 -1.044 RESID 3 (Y): H 8.951 8.951 8.242 0.709 RESID 4 (T): N 117.010 117.010 119.359 -2.349 RESID 4 (T): HA 5.012 5.012 4.658 0.354 RESID 4 (T): C 171.489 171.489 173.965 -2.476 RESID 4 (T): CA 58.808 58.808 60.780 -1.972 RESID 4 (T): CB 67.837 67.837 69.706 -1.869 RESID 4 (T): H 8.870 8.870 8.715 0.155 RESID 5 (G): N 115.340 115.340 114.635 0.705 RESID 5 (G): C 171.505 171.505 172.104 -0.599 RESID 5 (G): CA 42.066 42.066 44.763 -2.697 RESID 5 (G): H 9.116 9.116 8.071 1.045 RESID 6 (K): N 121.120 121.120 119.662 1.458 RESID 6 (K): HA 5.389 5.389 5.295 0.094 RESID 6 (K): C 174.162 174.162 175.834 -1.672 RESID 6 (K): CA 51.644 51.644 54.767 -3.123 RESID 6 (K): CB 34.997 34.997 36.332 -1.335 RESID 6 (K): H 8.408 8.408 8.261 0.147 RESID 7 (C): N 122.530 122.530 120.240 2.290 RESID 7 (C): HA 6.332 6.332 5.699 0.633 RESID 7 (C): C 169.635 169.635 173.694 -4.059 RESID 7 (C): CA 50.410 50.410 55.866 -5.456 RESID 7 (C): CB 42.645 42.645 31.612 11.033 RESID 7 (C): H 9.795 9.795 8.254 1.541 RESID 8 (T): N 112.909 112.909 113.756 -0.847 RESID 8 (T): HA 4.690 4.690 4.865 -0.175 RESID 8 (T): C 172.048 172.048 175.396 -3.348 RESID 8 (T): CA 57.291 57.291 60.276 -2.985 RESID 8 (T): CB 68.608 68.608 71.784 -3.176 RESID 8 (T): H 8.630 8.630 8.516 0.114 RESID 9 (K): N 127.151 127.151 123.272 3.879 RESID 9 (K): HA 3.558 3.558 4.134 -0.576 RESID 9 (K): C 176.697 176.697 177.061 -0.364 RESID 9 (K): CA 57.196 57.196 58.370 -1.174 RESID 9 (K): CB 31.079 31.079 31.816 -0.737 RESID 9 (K): H 8.916 8.916 8.581 0.335 RESID 10 (S): N 116.323 116.323 115.837 0.486 RESID 10 (S): C 176.174 176.174 174.997 1.177 RESID 10 (S): CA 59.045 59.045 60.556 -1.511 RESID 10 (S): H 9.391 9.391 7.948 1.443 RESID 11 (K): N 116.908 116.908 117.760 -0.852 RESID 11 (K): HA 4.151 4.151 4.431 -0.280 RESID 11 (K): C 173.027 173.027 175.744 -2.717 RESID 11 (K): CA 53.362 53.362 55.631 -2.269 RESID 11 (K): CB 30.550 30.550 32.751 -2.201 RESID 11 (K): H 7.079 7.079 8.202 -1.123 RESID 12 (N): N 120.313 120.313 118.432 1.881 RESID 12 (N): HA 4.585 4.585 4.424 0.161 RESID 12 (N): C 171.411 171.411 173.773 -2.362 RESID 12 (N): CA 50.874 50.874 54.218 -3.344 RESID 12 (N): CB 34.483 34.483 37.247 -2.764 RESID 12 (N): H 7.589 7.589 8.170 -0.581 RESID 13 (E): N 114.653 114.653 117.067 -2.414 RESID 13 (E): HA 4.874 4.874 4.690 0.184 RESID 13 (E): C 170.929 170.929 174.323 -3.394 RESID 13 (E): CA 52.029 52.029 54.747 -2.718 RESID 13 (E): CB 33.773 33.773 33.531 0.242 RESID 13 (E): H 7.237 7.237 7.628 -0.391 RESID 14 (C): N 123.273 123.273 122.530 0.743 RESID 14 (C): HA 4.632 4.632 5.232 -0.600 RESID 14 (C): C 168.900 168.900 173.139 -4.239 RESID 14 (C): CA 51.114 51.114 56.512 -5.398 RESID 14 (C): CB 39.542 39.542 30.695 8.847 RESID 14 (C): H 9.637 9.637 9.123 0.513 RESID 15 (K): N 111.712 111.712 125.208 -13.496 RESID 15 (K): HA 4.928 4.928 5.277 -0.349 RESID 15 (K): C 172.655 172.655 174.496 -1.841 RESID 15 (K): CA 51.435 51.435 54.963 -3.528 RESID 15 (K): CB 31.472 31.472 34.606 -3.134 RESID 15 (K): H 8.620 8.620 8.806 -0.186 RESID 16 (Y): N 126.641 126.641 119.059 7.582 RESID 16 (Y): HA 4.905 4.905 4.960 -0.055 RESID 16 (Y): C 168.924 168.924 173.239 -4.315 RESID 16 (Y): CA 52.093 52.093 55.861 -3.768 RESID 16 (Y): CB 38.479 38.479 41.676 -3.197 RESID 16 (Y): H 8.993 8.993 9.033 -0.040 RESID 17 (K): N 120.730 120.730 121.234 -0.504 RESID 17 (K): HA 4.414 4.414 4.534 -0.119 RESID 17 (K): C 173.386 173.386 175.948 -2.562 RESID 17 (K): CA 51.694 51.694 55.104 -3.410 RESID 17 (K): CB 30.894 30.894 34.423 -3.529 RESID 17 (K): H 8.414 8.414 8.630 -0.216 RESID 18 (N): N 122.104 122.104 122.623 -0.519 RESID 18 (N): HA 4.096 4.096 4.094 0.002 RESID 18 (N): C 173.990 173.990 176.103 -2.113 RESID 18 (N): CA 48.158 48.158 51.136 -2.978 RESID 18 (N): CB 35.143 35.143 39.132 -3.989 RESID 18 (N): H 7.729 7.729 8.093 -0.364 RESID 19 (D): N 117.316 117.316 116.958 0.358 RESID 19 (D): HA 4.373 4.373 4.471 -0.098 RESID 19 (D): C 173.929 173.929 176.631 -2.702 RESID 19 (D): CA 54.265 54.265 57.053 -2.788 RESID 19 (D): CB 37.359 37.359 40.236 -2.877 RESID 19 (D): H 8.231 8.231 8.693 -0.462 RESID 20 (A): N 120.814 120.814 121.846 -1.032 RESID 20 (A): HA 4.395 4.395 4.236 0.159 RESID 20 (A): C 174.854 174.854 178.040 -3.186 RESID 20 (A): CA 48.765 48.765 52.381 -3.616 RESID 20 (A): CB 16.013 16.013 18.994 -2.981 RESID 20 (A): H 7.413 7.413 7.993 -0.580 RESID 21 (G): N 126.585 126.585 105.726 20.859 RESID 21 (G): C 171.015 171.015 174.206 -3.191 RESID 21 (G): CA 42.827 42.827 45.070 -2.243 RESID 21 (G): H 8.162 8.162 7.886 0.276 RESID 22 (K): N 120.322 120.322 121.842 -1.520 RESID 22 (K): HA 4.317 4.317 4.198 0.119 RESID 22 (K): C 174.076 174.076 174.649 -0.573 RESID 22 (K): CA 51.436 51.436 55.498 -4.061 RESID 22 (K): CB 30.576 30.576 33.589 -3.013 RESID 22 (K): H 7.676 7.676 7.559 0.117 RESID 23 (D): N 126.455 126.455 120.708 5.747 RESID 23 (D): HA 4.262 4.262 4.307 -0.045 RESID 23 (D): C 172.391 172.391 175.442 -3.051 RESID 23 (D): CA 52.973 52.973 53.754 -0.781 RESID 23 (D): CB 38.123 38.123 40.866 -2.743 RESID 23 (D): H 8.619 8.619 8.306 0.313 RESID 24 (T): N 122.762 122.762 118.390 4.372 RESID 24 (T): HA 4.009 4.009 4.166 -0.157 RESID 24 (T): C 167.562 167.562 172.569 -5.007 RESID 24 (T): CA 59.223 59.223 61.003 -1.780 RESID 24 (T): CB 67.985 67.985 70.571 -2.586 RESID 24 (T): H 8.773 8.773 8.406 0.367 RESID 25 (F): N 122.224 122.224 125.184 -2.960 RESID 25 (F): HA 5.382 5.382 5.247 0.135 RESID 25 (F): C 172.781 172.781 175.186 -2.405 RESID 25 (F): CA 53.597 53.597 56.381 -2.784 RESID 25 (F): CB 39.245 39.245 40.973 -1.728 RESID 25 (F): H 8.314 8.314 8.313 0.001 RESID 26 (I): N 123.050 123.050 124.545 -1.495 RESID 26 (I): HA 4.616 4.616 4.637 -0.021 RESID 26 (I): C 170.373 170.373 174.346 -3.973 RESID 26 (I): CA 56.844 56.844 59.513 -2.669 RESID 26 (I): CB 39.475 39.475 42.692 -3.217 RESID 26 (I): H 9.093 9.093 9.180 -0.087 RESID 27 (K): N 126.928 126.928 125.791 1.137 RESID 27 (K): HA 4.191 4.191 4.343 -0.152 RESID 27 (K): C 174.551 174.551 175.788 -1.237 RESID 27 (K): CA 55.166 55.166 55.794 -0.628 RESID 27 (K): CB 29.580 29.580 32.160 -2.580 RESID 27 (K): H 8.309 8.309 8.254 0.055 RESID 28 (C): N 119.357 119.357 121.622 -2.265 RESID 28 (C): HA 4.572 4.572 4.833 -0.261 RESID 28 (C): C 169.287 169.287 173.054 -3.767 RESID 28 (C): CA 52.541 52.541 57.257 -4.716 RESID 28 (C): CB 38.587 38.587 28.713 9.874 RESID 28 (C): H 8.414 8.414 8.345 0.069 RESID 30 (K): N 116.481 116.481 120.638 -4.157 RESID 30 (K): HA 3.956 3.956 4.274 -0.318 RESID 30 (K): C 173.819 173.819 176.024 -2.205 RESID 30 (K): CA 53.497 53.497 56.573 -3.076 RESID 30 (K): CB 30.090 30.090 32.484 -2.394 RESID 30 (K): H 8.004 8.004 8.411 -0.407 RESID 31 (F): N 116.963 116.963 118.764 -1.801 RESID 31 (F): HA 4.477 4.477 4.511 -0.034 RESID 31 (F): C 173.518 173.518 177.281 -3.763 RESID 31 (F): CA 54.044 54.044 58.356 -4.312 RESID 31 (F): CB 37.643 37.643 40.128 -2.485 RESID 31 (F): H 6.424 6.424 7.808 -1.384 RESID 32 (D): N 121.612 121.612 123.021 -1.409 RESID 32 (D): HA 4.136 4.136 4.391 -0.255 RESID 32 (D): C 173.688 173.688 177.080 -3.392 RESID 32 (D): CA 54.793 54.793 56.746 -1.953 RESID 32 (D): CB 37.892 37.892 40.924 -3.032 RESID 32 (D): H 8.800 8.800 8.938 -0.138 RESID 33 (N): N 113.168 113.168 116.682 -3.514 RESID 33 (N): HA 4.563 4.563 4.622 -0.059 RESID 33 (N): C 172.656 172.656 175.239 -2.583 RESID 33 (N): CA 51.362 51.362 54.528 -3.166 RESID 33 (N): CB 34.754 34.754 39.166 -4.412 RESID 33 (N): H 8.455 8.455 8.314 0.141 RESID 34 (K): N 117.622 117.622 117.850 -0.228 RESID 34 (K): HA 4.864 4.864 4.527 0.337 RESID 34 (K): C 171.666 171.666 173.941 -2.275 RESID 34 (K): CA 52.148 52.148 56.278 -4.130 RESID 34 (K): CB 32.813 32.813 35.028 -2.215 RESID 34 (K): H 7.676 7.676 7.756 -0.080 RESID 35 (K): N 116.880 116.880 118.119 -1.239 RESID 35 (K): HA 4.499 4.499 4.698 -0.199 RESID 35 (K): C 172.133 172.133 174.766 -2.633 RESID 35 (K): CA 52.155 52.155 54.699 -2.544 RESID 35 (K): CB 30.775 30.775 35.501 -4.726 RESID 35 (K): H 6.927 6.927 7.899 -0.972 RESID 36 (C): N 117.678 117.678 119.932 -2.254 RESID 36 (C): HA 4.687 4.687 5.098 -0.411 RESID 36 (C): C 174.909 174.909 176.671 -1.762 RESID 36 (C): CA 53.356 53.356 58.194 -4.838 RESID 36 (C): CB 38.703 38.703 27.164 11.539 RESID 36 (C): H 8.572 8.572 8.816 -0.244 RESID 37 (T): N 121.872 121.872 117.495 4.377 RESID 37 (T): HA 4.219 4.219 4.350 -0.131 RESID 37 (T): C 172.565 172.565 173.814 -1.249 RESID 37 (T): CA 60.478 60.478 63.267 -2.789 RESID 37 (T): CB 68.235 68.235 69.804 -1.569 RESID 37 (T): H 10.105 10.105 8.360 1.745 RESID 38 (K): N 122.020 122.020 121.072 0.948 RESID 38 (K): HA 4.155 4.155 4.544 -0.389 RESID 38 (K): C 170.713 170.713 174.536 -3.823 RESID 38 (K): CA 53.865 53.865 54.274 -0.409 RESID 38 (K): CB 32.499 32.499 35.276 -2.777 RESID 38 (K): H 7.258 7.258 7.886 -0.628 RESID 39 (D): N 124.776 124.776 122.142 2.634 RESID 39 (D): HA 4.577 4.577 4.654 -0.077 RESID 39 (D): C 175.068 175.068 176.265 -1.197 RESID 39 (D): CA 54.033 54.033 54.783 -0.750 RESID 39 (D): CB 37.454 37.454 41.427 -3.973 RESID 39 (D): H 8.783 8.783 8.573 0.210 RESID 40 (N): N 114.764 114.764 116.652 -1.888 RESID 40 (N): HA 4.262 4.262 4.332 -0.070 RESID 40 (N): C 171.530 171.530 174.546 -3.016 RESID 40 (N): CA 52.975 52.975 54.509 -1.534 RESID 40 (N): CB 34.180 34.180 38.274 -4.094 RESID 40 (N): H 9.467 9.467 8.607 0.860 RESID 41 (N): N 120.183 120.183 114.987 5.196 RESID 41 (N): HA 4.675 4.675 4.538 0.137 RESID 41 (N): C 171.964 171.964 174.729 -2.765 RESID 41 (N): CA 49.368 49.368 54.460 -5.092 RESID 41 (N): CB 36.398 36.398 39.619 -3.221 RESID 41 (N): H 7.729 7.729 8.023 -0.294 RESID 42 (K): N 119.700 119.700 117.416 2.284 RESID 42 (K): HA 4.355 4.355 5.056 -0.701 RESID 42 (K): CA 54.550 54.550 55.332 -0.782 RESID 42 (K): CB 30.627 30.627 35.592 -4.965 RESID 42 (K): H 8.496 8.496 8.059 0.437 RESID 43 (C): N 113.920 113.920 118.404 -4.484 RESID 43 (C): HA 5.344 5.344 5.575 -0.231 RESID 43 (C): C 169.725 169.725 173.463 -3.738 RESID 43 (C): CA 50.891 50.891 55.759 -4.868 RESID 43 (C): H 7.542 7.542 9.311 -1.769 RESID 44 (T): N 113.141 113.141 112.965 0.176 RESID 44 (T): HA 5.229 5.229 4.902 0.327 RESID 44 (T): C 169.993 169.993 173.500 -3.507 RESID 44 (T): CA 57.308 57.308 61.086 -3.778 RESID 44 (T): CB 69.607 69.607 71.863 -2.256 RESID 44 (T): H 8.987 8.987 8.908 0.079 RESID 45 (V): N 121.909 121.909 121.614 0.295 RESID 45 (V): HA 4.487 4.487 4.808 -0.321 RESID 45 (V): C 171.182 171.182 173.598 -2.416 RESID 45 (V): CA 58.069 58.069 61.134 -3.065 RESID 45 (V): CB 33.384 33.384 34.426 -1.042 RESID 45 (V): H 8.571 8.571 8.039 0.532 RESID 46 (D): N 126.446 126.446 125.103 1.343 RESID 46 (D): HA 5.327 5.327 5.223 0.104 RESID 46 (D): C 175.630 175.630 176.311 -0.681 RESID 46 (D): CA 49.255 49.255 51.736 -2.481 RESID 46 (D): CB 40.051 40.051 44.703 -4.652 RESID 46 (D): H 8.566 8.566 8.387 0.179 RESID 47 (T): N 114.273 114.273 119.121 -4.848 RESID 47 (T): HA 4.185 4.185 4.386 -0.201 RESID 47 (T): C 173.322 173.322 175.020 -1.698 RESID 47 (T): CA 60.559 60.559 63.789 -3.230 RESID 47 (T): CB 66.582 66.582 68.933 -2.351 RESID 47 (T): H 9.087 9.087 8.719 0.368 RESID 48 (Y): N 123.848 123.848 121.038 2.810 RESID 48 (Y): HA 4.393 4.393 4.336 0.057 RESID 48 (Y): C 173.776 173.776 176.907 -3.131 RESID 48 (Y): CA 57.619 57.619 61.654 -4.035 RESID 48 (Y): CB 35.817 35.817 39.144 -3.327 RESID 48 (Y): H 8.818 8.818 8.935 -0.117 RESID 49 (N): N 113.642 113.642 113.606 0.036 RESID 49 (N): HA 4.465 4.465 4.817 -0.352 RESID 49 (N): C 172.356 172.356 174.331 -1.975 RESID 49 (N): CA 49.231 49.231 53.294 -4.062 RESID 49 (N): CB 34.484 34.484 39.058 -4.574 RESID 49 (N): H 7.460 7.460 8.467 -1.007 RESID 50 (N): N 117.167 117.167 115.510 1.657 RESID 50 (N): HA 4.190 4.190 4.476 -0.286 RESID 50 (N): C 170.581 170.581 173.762 -3.181 RESID 50 (N): CA 51.663 51.663 54.443 -2.780 RESID 50 (N): CB 34.202 34.202 36.241 -2.039 RESID 50 (N): H 7.886 7.886 7.975 -0.089 RESID 51 (A): N 121.083 121.083 120.582 0.501 RESID 51 (A): HA 4.432 4.432 4.552 -0.120 RESID 51 (A): C 174.002 174.002 175.648 -1.646 RESID 51 (A): CA 49.603 49.603 51.620 -2.017 RESID 51 (A): CB 17.688 17.688 21.408 -3.720 RESID 51 (A): H 7.843 7.843 7.434 0.409 RESID 52 (V): N 125.592 125.592 121.037 4.555 RESID 52 (V): HA 4.899 4.899 5.126 -0.227 RESID 52 (V): C 171.449 171.449 175.273 -3.824 RESID 52 (V): CA 57.894 57.894 60.454 -2.560 RESID 52 (V): CB 32.369 32.369 35.612 -3.243 RESID 52 (V): H 8.241 8.241 8.311 -0.070 RESID 53 (D): N 125.731 125.731 126.874 -1.143 RESID 53 (D): HA 4.923 4.923 4.921 0.002 RESID 53 (D): C 172.314 172.314 174.562 -2.248 RESID 53 (D): CA 50.331 50.331 53.499 -3.168 RESID 53 (D): CB 40.762 40.762 45.016 -4.253 RESID 53 (D): H 8.613 8.613 8.840 -0.227 RESID 54 (C): N 122.864 122.864 121.754 1.110 RESID 54 (C): HA 4.634 4.634 4.792 -0.158 RESID 54 (C): C 167.690 167.690 174.754 -7.064 RESID 54 (C): CA 51.047 51.047 57.491 -6.444 RESID 54 (C): CB 41.549 41.549 30.121 11.428 RESID 54 (C): H 8.627 8.627 8.834 -0.207 N HA C CA CB H RESID 3 (Y): -1.222 0.028 -2.347 -3.080 -1.044 0.709 RESID 4 (T): -2.349 0.354 -2.476 -1.972 -1.869 0.155 RESID 5 (G): 0.705 ----- -0.599 -2.697 ----- 1.045 RESID 6 (K): 1.458 0.094 -1.672 -3.123 -1.335 0.147 RESID 7 (C): 2.290 0.633 -4.059 -5.456 11.033 1.541 RESID 8 (T): -0.847 -0.175 -3.348 -2.985 -3.176 0.114 RESID 9 (K): 3.879 -0.576 -0.364 -1.174 -0.737 0.335 RESID 10 (S): 0.486 ----- 1.177 -1.511 ----- 1.443 RESID 11 (K): -0.852 -0.280 -2.717 -2.269 -2.201 -1.123 RESID 12 (N): 1.881 0.161 -2.362 -3.344 -2.764 -0.581 RESID 13 (E): -2.414 0.184 -3.394 -2.718 0.242 -0.391 RESID 14 (C): 0.743 -0.600 -4.239 -5.398 8.847 0.513 RESID 15 (K): -13.496 -0.349 -1.841 -3.528 -3.134 -0.186 RESID 16 (Y): 7.582 -0.055 -4.315 -3.768 -3.197 -0.040 RESID 17 (K): -0.504 -0.119 -2.562 -3.410 -3.529 -0.216 RESID 18 (N): -0.519 0.002 -2.113 -2.978 -3.989 -0.364 RESID 19 (D): 0.358 -0.098 -2.702 -2.788 -2.877 -0.462 RESID 20 (A): -1.032 0.159 -3.186 -3.616 -2.981 -0.580 RESID 21 (G): 20.859 ----- -3.191 -2.243 ----- 0.276 RESID 22 (K): -1.520 0.119 -0.573 -4.061 -3.013 0.117 RESID 23 (D): 5.747 -0.045 -3.051 -0.781 -2.743 0.313 RESID 24 (T): 4.372 -0.157 -5.007 -1.780 -2.586 0.367 RESID 25 (F): -2.960 0.135 -2.405 -2.784 -1.728 0.001 RESID 26 (I): -1.495 -0.021 -3.973 -2.669 -3.217 -0.087 RESID 27 (K): 1.137 -0.152 -1.237 -0.628 -2.580 0.055 RESID 28 (C): -2.265 -0.261 -3.767 -4.716 9.874 0.069 RESID 30 (K): -4.157 -0.318 -2.205 -3.076 -2.394 -0.407 RESID 31 (F): -1.801 -0.034 -3.763 -4.312 -2.485 -1.384 RESID 32 (D): -1.409 -0.255 -3.392 -1.953 -3.032 -0.138 RESID 33 (N): -3.514 -0.059 -2.583 -3.166 -4.412 0.141 RESID 34 (K): -0.228 0.337 -2.275 -4.130 -2.215 -0.080 RESID 35 (K): -1.239 -0.199 -2.633 -2.544 -4.726 -0.972 RESID 36 (C): -2.254 -0.411 -1.762 -4.838 11.539 -0.244 RESID 37 (T): 4.377 -0.131 -1.249 -2.789 -1.569 1.745 RESID 38 (K): 0.948 -0.389 -3.823 -0.409 -2.777 -0.628 RESID 39 (D): 2.634 -0.077 -1.197 -0.750 -3.973 0.210 RESID 40 (N): -1.888 -0.070 -3.016 -1.534 -4.094 0.860 RESID 41 (N): 5.196 0.137 -2.765 -5.092 -3.221 -0.294 RESID 42 (K): 2.284 -0.701 ----- -0.782 -4.965 0.437 RESID 43 (C): -4.484 -0.231 -3.738 -4.868 ----- -1.769 RESID 44 (T): 0.176 0.327 -3.507 -3.778 -2.256 0.079 RESID 45 (V): 0.295 -0.321 -2.416 -3.065 -1.042 0.532 RESID 46 (D): 1.343 0.104 -0.681 -2.481 -4.652 0.179 RESID 47 (T): -4.848 -0.201 -1.698 -3.230 -2.351 0.368 RESID 48 (Y): 2.810 0.057 -3.131 -4.035 -3.327 -0.117 RESID 49 (N): 0.036 -0.352 -1.975 -4.062 -4.574 -1.007 RESID 50 (N): 1.657 -0.286 -3.181 -2.780 -2.039 -0.089 RESID 51 (A): 0.501 -0.120 -1.646 -2.017 -3.720 0.409 RESID 52 (V): 4.555 -0.227 -3.824 -2.560 -3.243 -0.070 RESID 53 (D): -1.143 0.002 -2.248 -3.168 -4.253 -0.227 RESID 54 (C): 1.110 -0.158 -7.064 -6.444 11.428 -0.207 DATA CS_STAT_INFO N RMS: 4.328 ppm Count: 52 Average Difference: -0.414 +/- 4.350 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 53 Average Difference: 0.079 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 2.942 ppm Count: 51 Average Difference: 2.629 +/- 1.333 ppm DATA CS_STAT_INFO CA RMS: 3.289 ppm Count: 52 Average Difference: 3.018 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 4.474 ppm Count: 48 Average Difference: 1.438 +/- 4.282 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 52 Average Difference: -0.024 +/- 0.662 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 119.106 0.697 RESID 2 (K): HA 5.249 5.249 4.720 0.529 RESID 2 (K): C 172.912 172.912 175.379 -2.467 RESID 2 (K): CA 52.189 52.189 55.134 -2.945 RESID 2 (K): CB 31.708 31.708 33.218 -1.510 RESID 2 (K): H 8.180 8.180 7.565 0.615 RESID 3 (Y): N 122.744 122.744 121.768 0.976 RESID 3 (Y): HA 4.796 4.796 4.788 0.008 RESID 3 (Y): C 172.523 172.523 175.185 -2.662 RESID 3 (Y): CA 53.741 53.741 56.436 -2.695 RESID 3 (Y): CB 39.690 39.690 41.402 -1.712 RESID 3 (Y): H 8.951 8.951 8.002 0.949 RESID 4 (T): N 117.010 117.010 118.863 -1.853 RESID 4 (T): HA 5.012 5.012 4.680 0.332 RESID 4 (T): C 171.489 171.489 173.961 -2.472 RESID 4 (T): CA 58.808 58.808 61.678 -2.870 RESID 4 (T): CB 67.837 67.837 69.994 -2.157 RESID 4 (T): H 8.870 8.870 8.644 0.226 RESID 5 (G): N 115.340 115.340 112.574 2.766 RESID 5 (G): C 171.505 171.505 172.041 -0.536 RESID 5 (G): CA 42.066 42.066 44.606 -2.540 RESID 5 (G): H 9.116 9.116 8.009 1.107 RESID 6 (K): N 121.120 121.120 120.252 0.868 RESID 6 (K): HA 5.389 5.389 5.345 0.044 RESID 6 (K): C 174.162 174.162 175.782 -1.620 RESID 6 (K): CA 51.644 51.644 54.810 -3.166 RESID 6 (K): CB 34.997 34.997 36.660 -1.663 RESID 6 (K): H 8.408 8.408 8.277 0.131 RESID 7 (C): N 122.530 122.530 119.413 3.117 RESID 7 (C): HA 6.332 6.332 5.667 0.665 RESID 7 (C): C 169.635 169.635 173.499 -3.864 RESID 7 (C): CA 50.410 50.410 55.744 -5.334 RESID 7 (C): CB 42.645 42.645 31.202 11.443 RESID 7 (C): H 9.795 9.795 8.545 1.250 RESID 8 (T): N 112.909 112.909 114.400 -1.491 RESID 8 (T): HA 4.690 4.690 4.835 -0.145 RESID 8 (T): C 172.048 172.048 175.166 -3.118 RESID 8 (T): CA 57.291 57.291 60.231 -2.940 RESID 8 (T): CB 68.608 68.608 71.873 -3.265 RESID 8 (T): H 8.630 8.630 8.062 0.568 RESID 9 (K): N 127.151 127.151 123.435 3.716 RESID 9 (K): HA 3.558 3.558 4.259 -0.701 RESID 9 (K): C 176.697 176.697 176.845 -0.148 RESID 9 (K): CA 57.196 57.196 58.422 -1.226 RESID 9 (K): CB 31.079 31.079 31.875 -0.795 RESID 9 (K): H 8.916 8.916 8.503 0.413 RESID 10 (S): N 116.323 116.323 114.506 1.817 RESID 10 (S): C 176.174 176.174 175.209 0.965 RESID 10 (S): CA 59.045 59.045 60.655 -1.610 RESID 10 (S): H 9.391 9.391 8.035 1.356 RESID 11 (K): N 116.908 116.908 117.026 -0.118 RESID 11 (K): HA 4.151 4.151 4.396 -0.245 RESID 11 (K): C 173.027 173.027 176.686 -3.659 RESID 11 (K): CA 53.362 53.362 55.845 -2.483 RESID 11 (K): CB 30.550 30.550 32.502 -1.952 RESID 11 (K): H 7.079 7.079 8.121 -1.042 RESID 12 (N): N 120.313 120.313 117.930 2.383 RESID 12 (N): HA 4.585 4.585 4.471 0.114 RESID 12 (N): C 171.411 171.411 173.394 -1.983 RESID 12 (N): CA 50.874 50.874 54.371 -3.497 RESID 12 (N): CB 34.483 34.483 37.597 -3.114 RESID 12 (N): H 7.589 7.589 8.169 -0.580 RESID 13 (E): N 114.653 114.653 116.623 -1.970 RESID 13 (E): HA 4.874 4.874 4.784 0.090 RESID 13 (E): C 170.929 170.929 174.378 -3.449 RESID 13 (E): CA 52.029 52.029 54.564 -2.535 RESID 13 (E): CB 33.773 33.773 33.681 0.092 RESID 13 (E): H 7.237 7.237 7.684 -0.447 RESID 14 (C): N 123.273 123.273 123.479 -0.206 RESID 14 (C): HA 4.632 4.632 5.051 -0.419 RESID 14 (C): C 168.900 168.900 173.313 -4.413 RESID 14 (C): CA 51.114 51.114 57.019 -5.905 RESID 14 (C): CB 39.542 39.542 30.705 8.837 RESID 14 (C): H 9.637 9.637 9.170 0.467 RESID 15 (K): N 111.712 111.712 124.695 -12.983 RESID 15 (K): HA 4.928 4.928 5.313 -0.385 RESID 15 (K): C 172.655 172.655 174.467 -1.812 RESID 15 (K): CA 51.435 51.435 55.394 -3.959 RESID 15 (K): CB 31.472 31.472 35.575 -4.103 RESID 15 (K): H 8.620 8.620 8.727 -0.107 RESID 16 (Y): N 126.641 126.641 122.711 3.930 RESID 16 (Y): HA 4.905 4.905 5.028 -0.123 RESID 16 (Y): C 168.924 168.924 173.084 -4.160 RESID 16 (Y): CA 52.093 52.093 55.305 -3.212 RESID 16 (Y): CB 38.479 38.479 41.795 -3.316 RESID 16 (Y): H 8.993 8.993 9.164 -0.171 RESID 17 (K): N 120.730 120.730 121.595 -0.865 RESID 17 (K): HA 4.414 4.414 4.949 -0.535 RESID 17 (K): C 173.386 173.386 176.154 -2.768 RESID 17 (K): CA 51.694 51.694 54.734 -3.040 RESID 17 (K): CB 30.894 30.894 34.708 -3.814 RESID 17 (K): H 8.414 8.414 8.592 -0.178 RESID 18 (N): N 122.104 122.104 122.749 -0.645 RESID 18 (N): HA 4.096 4.096 4.032 0.064 RESID 18 (N): C 173.990 173.990 176.140 -2.150 RESID 18 (N): CA 48.158 48.158 51.312 -3.154 RESID 18 (N): CB 35.143 35.143 39.013 -3.870 RESID 18 (N): H 7.729 7.729 7.792 -0.063 RESID 19 (D): N 117.316 117.316 120.149 -2.833 RESID 19 (D): HA 4.373 4.373 4.379 -0.006 RESID 19 (D): C 173.929 173.929 176.796 -2.867 RESID 19 (D): CA 54.265 54.265 56.772 -2.507 RESID 19 (D): CB 37.359 37.359 40.370 -3.010 RESID 19 (D): H 8.231 8.231 8.811 -0.580 RESID 20 (A): N 120.814 120.814 120.484 0.330 RESID 20 (A): HA 4.395 4.395 4.253 0.142 RESID 20 (A): C 174.854 174.854 178.030 -3.176 RESID 20 (A): CA 48.765 48.765 52.478 -3.713 RESID 20 (A): CB 16.013 16.013 19.059 -3.046 RESID 20 (A): H 7.413 7.413 7.973 -0.560 RESID 21 (G): N 126.585 126.585 106.169 20.416 RESID 21 (G): C 171.015 171.015 174.381 -3.366 RESID 21 (G): CA 42.827 42.827 45.011 -2.184 RESID 21 (G): H 8.162 8.162 8.235 -0.073 RESID 22 (K): N 120.322 120.322 121.546 -1.224 RESID 22 (K): HA 4.317 4.317 4.192 0.125 RESID 22 (K): C 174.076 174.076 174.808 -0.732 RESID 22 (K): CA 51.436 51.436 55.792 -4.356 RESID 22 (K): CB 30.576 30.576 33.497 -2.921 RESID 22 (K): H 7.676 7.676 7.566 0.110 RESID 23 (D): N 126.455 126.455 120.606 5.849 RESID 23 (D): HA 4.262 4.262 4.645 -0.383 RESID 23 (D): C 172.391 172.391 175.799 -3.408 RESID 23 (D): CA 52.973 52.973 53.424 -0.451 RESID 23 (D): CB 38.123 38.123 41.380 -3.257 RESID 23 (D): H 8.619 8.619 8.369 0.250 RESID 24 (T): N 122.762 122.762 119.698 3.064 RESID 24 (T): HA 4.009 4.009 4.396 -0.387 RESID 24 (T): C 167.562 167.562 173.034 -5.472 RESID 24 (T): CA 59.223 59.223 60.817 -1.594 RESID 24 (T): CB 67.985 67.985 70.081 -2.096 RESID 24 (T): H 8.773 8.773 8.749 0.024 RESID 25 (F): N 122.224 122.224 124.537 -2.313 RESID 25 (F): HA 5.382 5.382 5.475 -0.093 RESID 25 (F): C 172.781 172.781 174.268 -1.487 RESID 25 (F): CA 53.597 53.597 55.478 -1.881 RESID 25 (F): CB 39.245 39.245 40.883 -1.638 RESID 25 (F): H 8.314 8.314 7.631 0.683 RESID 26 (I): N 123.050 123.050 124.004 -0.954 RESID 26 (I): HA 4.616 4.616 4.557 0.059 RESID 26 (I): C 170.373 170.373 174.362 -3.989 RESID 26 (I): CA 56.844 56.844 59.068 -2.224 RESID 26 (I): CB 39.475 39.475 42.925 -3.450 RESID 26 (I): H 9.093 9.093 8.999 0.094 RESID 27 (K): N 126.928 126.928 124.591 2.337 RESID 27 (K): HA 4.191 4.191 4.295 -0.104 RESID 27 (K): C 174.551 174.551 175.566 -1.015 RESID 27 (K): CA 55.166 55.166 56.311 -1.145 RESID 27 (K): CB 29.580 29.580 32.281 -2.701 RESID 27 (K): H 8.309 8.309 8.296 0.013 RESID 28 (C): N 119.357 119.357 122.370 -3.013 RESID 28 (C): HA 4.572 4.572 4.886 -0.314 RESID 28 (C): C 169.287 169.287 173.015 -3.728 RESID 28 (C): CA 52.541 52.541 57.202 -4.661 RESID 28 (C): CB 38.587 38.587 28.062 10.525 RESID 28 (C): H 8.414 8.414 8.444 -0.030 RESID 30 (K): N 116.481 116.481 120.845 -4.364 RESID 30 (K): HA 3.956 3.956 4.382 -0.426 RESID 30 (K): C 173.819 173.819 176.197 -2.378 RESID 30 (K): CA 53.497 53.497 56.610 -3.113 RESID 30 (K): CB 30.090 30.090 32.664 -2.574 RESID 30 (K): H 8.004 8.004 8.503 -0.499 RESID 31 (F): N 116.963 116.963 119.348 -2.385 RESID 31 (F): HA 4.477 4.477 4.518 -0.041 RESID 31 (F): C 173.518 173.518 177.335 -3.817 RESID 31 (F): CA 54.044 54.044 57.709 -3.665 RESID 31 (F): CB 37.643 37.643 40.212 -2.569 RESID 31 (F): H 6.424 6.424 7.921 -1.497 RESID 32 (D): N 121.612 121.612 123.288 -1.676 RESID 32 (D): HA 4.136 4.136 4.366 -0.230 RESID 32 (D): C 173.688 173.688 177.309 -3.621 RESID 32 (D): CA 54.793 54.793 57.109 -2.316 RESID 32 (D): CB 37.892 37.892 40.937 -3.045 RESID 32 (D): H 8.800 8.800 8.718 0.082 RESID 33 (N): N 113.168 113.168 116.543 -3.375 RESID 33 (N): HA 4.563 4.563 4.676 -0.113 RESID 33 (N): C 172.656 172.656 175.019 -2.363 RESID 33 (N): CA 51.362 51.362 54.388 -3.026 RESID 33 (N): CB 34.754 34.754 39.219 -4.465 RESID 33 (N): H 8.455 8.455 8.421 0.034 RESID 34 (K): N 117.622 117.622 117.691 -0.069 RESID 34 (K): HA 4.864 4.864 4.529 0.335 RESID 34 (K): C 171.666 171.666 173.895 -2.229 RESID 34 (K): CA 52.148 52.148 56.288 -4.141 RESID 34 (K): CB 32.813 32.813 34.964 -2.151 RESID 34 (K): H 7.676 7.676 7.810 -0.134 RESID 35 (K): N 116.880 116.880 118.233 -1.353 RESID 35 (K): HA 4.499 4.499 4.776 -0.277 RESID 35 (K): C 172.133 172.133 174.577 -2.444 RESID 35 (K): CA 52.155 52.155 54.881 -2.726 RESID 35 (K): CB 30.775 30.775 35.482 -4.707 RESID 35 (K): H 6.927 6.927 7.879 -0.952 RESID 36 (C): N 117.678 117.678 120.479 -2.801 RESID 36 (C): HA 4.687 4.687 4.800 -0.113 RESID 36 (C): C 174.909 174.909 176.443 -1.534 RESID 36 (C): CA 53.356 53.356 59.093 -5.737 RESID 36 (C): CB 38.703 38.703 26.692 12.011 RESID 36 (C): H 8.572 8.572 8.672 -0.100 RESID 37 (T): N 121.872 121.872 117.698 4.174 RESID 37 (T): HA 4.219 4.219 4.327 -0.108 RESID 37 (T): C 172.565 172.565 174.112 -1.547 RESID 37 (T): CA 60.478 60.478 62.612 -2.134 RESID 37 (T): CB 68.235 68.235 69.738 -1.503 RESID 37 (T): H 10.105 10.105 8.606 1.499 RESID 38 (K): N 122.020 122.020 120.968 1.052 RESID 38 (K): HA 4.155 4.155 4.539 -0.384 RESID 38 (K): C 170.713 170.713 174.831 -4.118 RESID 38 (K): CA 53.865 53.865 54.888 -1.023 RESID 38 (K): CB 32.499 32.499 35.596 -3.097 RESID 38 (K): H 7.258 7.258 7.624 -0.366 RESID 39 (D): N 124.776 124.776 121.667 3.109 RESID 39 (D): HA 4.577 4.577 4.685 -0.108 RESID 39 (D): C 175.068 175.068 176.127 -1.059 RESID 39 (D): CA 54.033 54.033 54.431 -0.398 RESID 39 (D): CB 37.454 37.454 41.432 -3.978 RESID 39 (D): H 8.783 8.783 8.573 0.210 RESID 40 (N): N 114.764 114.764 116.473 -1.709 RESID 40 (N): HA 4.262 4.262 4.315 -0.053 RESID 40 (N): C 171.530 171.530 174.258 -2.728 RESID 40 (N): CA 52.975 52.975 54.542 -1.567 RESID 40 (N): CB 34.180 34.180 38.266 -4.086 RESID 40 (N): H 9.467 9.467 8.650 0.817 RESID 41 (N): N 120.183 120.183 115.786 4.397 RESID 41 (N): HA 4.675 4.675 4.531 0.144 RESID 41 (N): C 171.964 171.964 175.166 -3.202 RESID 41 (N): CA 49.368 49.368 54.563 -5.195 RESID 41 (N): CB 36.398 36.398 39.233 -2.835 RESID 41 (N): H 7.729 7.729 8.032 -0.303 RESID 42 (K): N 119.700 119.700 119.513 0.187 RESID 42 (K): HA 4.355 4.355 4.942 -0.587 RESID 42 (K): CA 54.550 54.550 54.354 0.196 RESID 42 (K): CB 30.627 30.627 34.510 -3.883 RESID 42 (K): H 8.496 8.496 8.839 -0.343 RESID 43 (C): N 113.920 113.920 121.067 -7.147 RESID 43 (C): HA 5.344 5.344 5.460 -0.116 RESID 43 (C): C 169.725 169.725 173.451 -3.726 RESID 43 (C): CA 50.891 50.891 55.921 -5.030 RESID 43 (C): H 7.542 7.542 9.291 -1.749 RESID 44 (T): N 113.141 113.141 114.897 -1.756 RESID 44 (T): HA 5.229 5.229 5.180 0.049 RESID 44 (T): C 169.993 169.993 173.190 -3.197 RESID 44 (T): CA 57.308 57.308 61.209 -3.901 RESID 44 (T): CB 69.607 69.607 71.605 -1.998 RESID 44 (T): H 8.987 8.987 8.775 0.212 RESID 45 (V): N 121.909 121.909 123.874 -1.965 RESID 45 (V): HA 4.487 4.487 4.517 -0.030 RESID 45 (V): C 171.182 171.182 173.657 -2.475 RESID 45 (V): CA 58.069 58.069 62.052 -3.983 RESID 45 (V): CB 33.384 33.384 35.454 -2.070 RESID 45 (V): H 8.571 8.571 8.021 0.550 RESID 46 (D): N 126.446 126.446 126.287 0.159 RESID 46 (D): HA 5.327 5.327 5.300 0.027 RESID 46 (D): C 175.630 175.630 176.746 -1.116 RESID 46 (D): CA 49.255 49.255 52.700 -3.445 RESID 46 (D): CB 40.051 40.051 44.786 -4.735 RESID 46 (D): H 8.566 8.566 8.226 0.340 RESID 47 (T): N 114.273 114.273 119.790 -5.517 RESID 47 (T): HA 4.185 4.185 4.292 -0.107 RESID 47 (T): C 173.322 173.322 174.861 -1.539 RESID 47 (T): CA 60.559 60.559 64.678 -4.119 RESID 47 (T): CB 66.582 66.582 69.223 -2.641 RESID 47 (T): H 9.087 9.087 8.289 0.798 RESID 48 (Y): N 123.848 123.848 122.273 1.575 RESID 48 (Y): HA 4.393 4.393 4.389 0.004 RESID 48 (Y): C 173.776 173.776 176.305 -2.529 RESID 48 (Y): CA 57.619 57.619 60.402 -2.783 RESID 48 (Y): CB 35.817 35.817 38.977 -3.160 RESID 48 (Y): H 8.818 8.818 8.117 0.701 RESID 49 (N): N 113.642 113.642 114.398 -0.756 RESID 49 (N): HA 4.465 4.465 4.596 -0.131 RESID 49 (N): C 172.356 172.356 174.432 -2.076 RESID 49 (N): CA 49.231 49.231 52.744 -3.513 RESID 49 (N): CB 34.484 34.484 38.888 -4.404 RESID 49 (N): H 7.460 7.460 8.143 -0.683 RESID 50 (N): N 117.167 117.167 116.754 0.413 RESID 50 (N): HA 4.190 4.190 4.445 -0.255 RESID 50 (N): C 170.581 170.581 173.490 -2.909 RESID 50 (N): CA 51.663 51.663 54.325 -2.662 RESID 50 (N): CB 34.202 34.202 37.103 -2.901 RESID 50 (N): H 7.886 7.886 7.842 0.044 RESID 51 (A): N 121.083 121.083 120.831 0.252 RESID 51 (A): HA 4.432 4.432 4.454 -0.022 RESID 51 (A): C 174.002 174.002 175.754 -1.752 RESID 51 (A): CA 49.603 49.603 51.427 -1.824 RESID 51 (A): CB 17.688 17.688 20.340 -2.652 RESID 51 (A): H 7.843 7.843 7.516 0.327 RESID 52 (V): N 125.592 125.592 123.770 1.822 RESID 52 (V): HA 4.899 4.899 5.085 -0.186 RESID 52 (V): C 171.449 171.449 174.411 -2.962 RESID 52 (V): CA 57.894 57.894 60.298 -2.404 RESID 52 (V): CB 32.369 32.369 34.553 -2.184 RESID 52 (V): H 8.241 8.241 8.439 -0.198 RESID 53 (D): N 125.731 125.731 128.363 -2.632 RESID 53 (D): HA 4.923 4.923 4.892 0.031 RESID 53 (D): C 172.314 172.314 174.077 -1.763 RESID 53 (D): CA 50.331 50.331 53.417 -3.086 RESID 53 (D): CB 40.762 40.762 44.041 -3.279 RESID 53 (D): H 8.613 8.613 8.669 -0.056 RESID 54 (C): N 122.864 122.864 123.738 -0.874 RESID 54 (C): HA 4.634 4.634 4.673 -0.039 RESID 54 (C): C 167.690 167.690 174.766 -7.076 RESID 54 (C): CA 51.047 51.047 58.469 -7.422 RESID 54 (C): CB 41.549 41.549 29.815 11.734 RESID 54 (C): H 8.627 8.627 8.716 -0.089 N HA C CA CB H RESID 3 (Y): 0.976 0.008 -2.662 -2.695 -1.712 0.949 RESID 4 (T): -1.853 0.332 -2.472 -2.870 -2.157 0.226 RESID 5 (G): 2.766 ----- -0.536 -2.540 ----- 1.107 RESID 6 (K): 0.868 0.044 -1.620 -3.166 -1.663 0.131 RESID 7 (C): 3.117 0.665 -3.864 -5.334 11.443 1.250 RESID 8 (T): -1.491 -0.145 -3.118 -2.940 -3.265 0.568 RESID 9 (K): 3.716 -0.701 -0.148 -1.226 -0.795 0.413 RESID 10 (S): 1.817 ----- 0.965 -1.610 ----- 1.356 RESID 11 (K): -0.118 -0.245 -3.659 -2.483 -1.952 -1.042 RESID 12 (N): 2.383 0.114 -1.983 -3.497 -3.114 -0.580 RESID 13 (E): -1.970 0.090 -3.449 -2.535 0.092 -0.447 RESID 14 (C): -0.206 -0.419 -4.413 -5.905 8.837 0.467 RESID 15 (K): -12.983 -0.385 -1.812 -3.959 -4.103 -0.107 RESID 16 (Y): 3.930 -0.123 -4.160 -3.212 -3.316 -0.171 RESID 17 (K): -0.865 -0.535 -2.768 -3.040 -3.814 -0.178 RESID 18 (N): -0.645 0.064 -2.150 -3.154 -3.870 -0.063 RESID 19 (D): -2.833 -0.006 -2.867 -2.507 -3.010 -0.580 RESID 20 (A): 0.330 0.142 -3.176 -3.713 -3.046 -0.560 RESID 21 (G): 20.416 ----- -3.366 -2.184 ----- -0.073 RESID 22 (K): -1.224 0.125 -0.732 -4.356 -2.921 0.110 RESID 23 (D): 5.849 -0.383 -3.408 -0.451 -3.257 0.250 RESID 24 (T): 3.064 -0.387 -5.472 -1.594 -2.096 0.024 RESID 25 (F): -2.313 -0.093 -1.487 -1.881 -1.638 0.683 RESID 26 (I): -0.954 0.059 -3.989 -2.224 -3.450 0.094 RESID 27 (K): 2.337 -0.104 -1.015 -1.145 -2.701 0.013 RESID 28 (C): -3.013 -0.314 -3.728 -4.661 10.525 -0.030 RESID 30 (K): -4.364 -0.426 -2.378 -3.113 -2.574 -0.499 RESID 31 (F): -2.385 -0.041 -3.817 -3.665 -2.569 -1.497 RESID 32 (D): -1.676 -0.230 -3.621 -2.316 -3.045 0.082 RESID 33 (N): -3.375 -0.113 -2.363 -3.026 -4.465 0.034 RESID 34 (K): -0.069 0.335 -2.229 -4.141 -2.151 -0.134 RESID 35 (K): -1.353 -0.277 -2.444 -2.726 -4.707 -0.952 RESID 36 (C): -2.801 -0.113 -1.534 -5.737 12.011 -0.100 RESID 37 (T): 4.174 -0.108 -1.547 -2.134 -1.503 1.499 RESID 38 (K): 1.052 -0.384 -4.118 -1.023 -3.097 -0.366 RESID 39 (D): 3.109 -0.108 -1.059 -0.398 -3.978 0.210 RESID 40 (N): -1.709 -0.053 -2.728 -1.567 -4.086 0.817 RESID 41 (N): 4.397 0.144 -3.202 -5.195 -2.835 -0.303 RESID 42 (K): 0.187 -0.587 ----- 0.196 -3.883 -0.343 RESID 43 (C): -7.147 -0.116 -3.726 -5.030 ----- -1.749 RESID 44 (T): -1.756 0.049 -3.197 -3.901 -1.998 0.212 RESID 45 (V): -1.965 -0.030 -2.475 -3.983 -2.070 0.550 RESID 46 (D): 0.159 0.027 -1.116 -3.445 -4.735 0.340 RESID 47 (T): -5.517 -0.107 -1.539 -4.119 -2.641 0.798 RESID 48 (Y): 1.575 0.004 -2.529 -2.783 -3.160 0.701 RESID 49 (N): -0.756 -0.131 -2.076 -3.513 -4.404 -0.683 RESID 50 (N): 0.413 -0.255 -2.909 -2.662 -2.901 0.044 RESID 51 (A): 0.252 -0.022 -1.752 -1.824 -2.652 0.327 RESID 52 (V): 1.822 -0.186 -2.962 -2.404 -2.184 -0.198 RESID 53 (D): -2.632 0.031 -1.763 -3.086 -3.279 -0.056 RESID 54 (C): -0.874 -0.039 -7.076 -7.422 11.734 -0.089 DATA CS_STAT_INFO N RMS: 4.229 ppm Count: 52 Average Difference: -0.011 +/- 4.270 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 53 Average Difference: 0.088 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 2.946 ppm Count: 51 Average Difference: 2.622 +/- 1.356 ppm DATA CS_STAT_INFO CA RMS: 3.343 ppm Count: 52 Average Difference: 3.016 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 4.553 ppm Count: 48 Average Difference: 1.410 +/- 4.375 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 52 Average Difference: -0.059 +/- 0.648 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 119.071 0.732 RESID 2 (K): HA 5.249 5.249 4.736 0.513 RESID 2 (K): C 172.912 172.912 174.803 -1.891 RESID 2 (K): CA 52.189 52.189 55.299 -3.110 RESID 2 (K): CB 31.708 31.708 34.270 -2.562 RESID 2 (K): H 8.180 8.180 7.412 0.768 RESID 3 (Y): N 122.744 122.744 124.090 -1.346 RESID 3 (Y): HA 4.796 4.796 4.777 0.019 RESID 3 (Y): C 172.523 172.523 175.274 -2.751 RESID 3 (Y): CA 53.741 53.741 56.883 -3.142 RESID 3 (Y): CB 39.690 39.690 41.215 -1.524 RESID 3 (Y): H 8.951 8.951 8.305 0.646 RESID 4 (T): N 117.010 117.010 119.547 -2.537 RESID 4 (T): HA 5.012 5.012 4.696 0.316 RESID 4 (T): C 171.489 171.489 173.836 -2.347 RESID 4 (T): CA 58.808 58.808 61.604 -2.796 RESID 4 (T): CB 67.837 67.837 69.815 -1.978 RESID 4 (T): H 8.870 8.870 8.637 0.233 RESID 5 (G): N 115.340 115.340 111.912 3.428 RESID 5 (G): C 171.505 171.505 171.960 -0.455 RESID 5 (G): CA 42.066 42.066 44.504 -2.438 RESID 5 (G): H 9.116 9.116 7.956 1.160 RESID 6 (K): N 121.120 121.120 119.881 1.239 RESID 6 (K): HA 5.389 5.389 5.486 -0.097 RESID 6 (K): C 174.162 174.162 176.016 -1.854 RESID 6 (K): CA 51.644 51.644 54.940 -3.296 RESID 6 (K): CB 34.997 34.997 35.708 -0.711 RESID 6 (K): H 8.408 8.408 8.051 0.357 RESID 7 (C): N 122.530 122.530 120.794 1.736 RESID 7 (C): HA 6.332 6.332 5.604 0.728 RESID 7 (C): C 169.635 169.635 173.550 -3.915 RESID 7 (C): CA 50.410 50.410 55.784 -5.374 RESID 7 (C): CB 42.645 42.645 31.332 11.313 RESID 7 (C): H 9.795 9.795 8.894 0.901 RESID 8 (T): N 112.909 112.909 113.390 -0.481 RESID 8 (T): HA 4.690 4.690 4.802 -0.112 RESID 8 (T): C 172.048 172.048 175.365 -3.317 RESID 8 (T): CA 57.291 57.291 60.454 -3.163 RESID 8 (T): CB 68.608 68.608 71.492 -2.884 RESID 8 (T): H 8.630 8.630 7.962 0.668 RESID 9 (K): N 127.151 127.151 122.427 4.724 RESID 9 (K): HA 3.558 3.558 4.115 -0.557 RESID 9 (K): C 176.697 176.697 176.720 -0.023 RESID 9 (K): CA 57.196 57.196 58.740 -1.544 RESID 9 (K): CB 31.079 31.079 31.939 -0.860 RESID 9 (K): H 8.916 8.916 8.715 0.201 RESID 10 (S): N 116.323 116.323 115.094 1.229 RESID 10 (S): C 176.174 176.174 175.424 0.750 RESID 10 (S): CA 59.045 59.045 60.503 -1.458 RESID 10 (S): H 9.391 9.391 8.108 1.283 RESID 11 (K): N 116.908 116.908 120.089 -3.181 RESID 11 (K): HA 4.151 4.151 4.308 -0.157 RESID 11 (K): C 173.027 173.027 176.285 -3.258 RESID 11 (K): CA 53.362 53.362 56.005 -2.643 RESID 11 (K): CB 30.550 30.550 32.577 -2.027 RESID 11 (K): H 7.079 7.079 8.241 -1.162 RESID 12 (N): N 120.313 120.313 118.401 1.912 RESID 12 (N): HA 4.585 4.585 4.530 0.055 RESID 12 (N): C 171.411 171.411 173.183 -1.772 RESID 12 (N): CA 50.874 50.874 54.153 -3.279 RESID 12 (N): CB 34.483 34.483 37.157 -2.674 RESID 12 (N): H 7.589 7.589 8.037 -0.448 RESID 13 (E): N 114.653 114.653 117.528 -2.875 RESID 13 (E): HA 4.874 4.874 4.815 0.059 RESID 13 (E): C 170.929 170.929 174.686 -3.757 RESID 13 (E): CA 52.029 52.029 54.867 -2.838 RESID 13 (E): CB 33.773 33.773 32.973 0.800 RESID 13 (E): H 7.237 7.237 7.873 -0.636 RESID 14 (C): N 123.273 123.273 124.884 -1.611 RESID 14 (C): HA 4.632 4.632 4.981 -0.349 RESID 14 (C): C 168.900 168.900 173.360 -4.460 RESID 14 (C): CA 51.114 51.114 57.199 -6.085 RESID 14 (C): CB 39.542 39.542 30.485 9.057 RESID 14 (C): H 9.637 9.637 9.006 0.631 RESID 15 (K): N 111.712 111.712 123.470 -11.758 RESID 15 (K): HA 4.928 4.928 5.478 -0.550 RESID 15 (K): C 172.655 172.655 174.751 -2.096 RESID 15 (K): CA 51.435 51.435 55.060 -3.625 RESID 15 (K): CB 31.472 31.472 34.235 -2.763 RESID 15 (K): H 8.620 8.620 8.369 0.251 RESID 16 (Y): N 126.641 126.641 119.926 6.715 RESID 16 (Y): HA 4.905 4.905 5.024 -0.119 RESID 16 (Y): C 168.924 168.924 173.650 -4.726 RESID 16 (Y): CA 52.093 52.093 55.631 -3.538 RESID 16 (Y): CB 38.479 38.479 41.915 -3.436 RESID 16 (Y): H 8.993 8.993 9.103 -0.110 RESID 17 (K): N 120.730 120.730 121.867 -1.137 RESID 17 (K): HA 4.414 4.414 4.691 -0.277 RESID 17 (K): C 173.386 173.386 176.323 -2.937 RESID 17 (K): CA 51.694 51.694 55.175 -3.481 RESID 17 (K): CB 30.894 30.894 33.597 -2.703 RESID 17 (K): H 8.414 8.414 8.752 -0.338 RESID 18 (N): N 122.104 122.104 123.100 -0.996 RESID 18 (N): HA 4.096 4.096 3.858 0.238 RESID 18 (N): C 173.990 173.990 176.743 -2.753 RESID 18 (N): CA 48.158 48.158 52.242 -4.085 RESID 18 (N): CB 35.143 35.143 39.269 -4.126 RESID 18 (N): H 7.729 7.729 7.800 -0.071 RESID 19 (D): N 117.316 117.316 119.054 -1.738 RESID 19 (D): HA 4.373 4.373 4.485 -0.112 RESID 19 (D): C 173.929 173.929 176.664 -2.735 RESID 19 (D): CA 54.265 54.265 56.812 -2.547 RESID 19 (D): CB 37.359 37.359 40.034 -2.675 RESID 19 (D): H 8.231 8.231 8.612 -0.381 RESID 20 (A): N 120.814 120.814 121.456 -0.642 RESID 20 (A): HA 4.395 4.395 4.210 0.185 RESID 20 (A): C 174.854 174.854 178.449 -3.595 RESID 20 (A): CA 48.765 48.765 52.338 -3.573 RESID 20 (A): CB 16.013 16.013 19.241 -3.228 RESID 20 (A): H 7.413 7.413 8.543 -1.130 RESID 21 (G): N 126.585 126.585 105.479 21.106 RESID 21 (G): C 171.015 171.015 173.735 -2.720 RESID 21 (G): CA 42.827 42.827 45.185 -2.358 RESID 21 (G): H 8.162 8.162 7.984 0.178 RESID 22 (K): N 120.322 120.322 121.084 -0.762 RESID 22 (K): HA 4.317 4.317 4.258 0.059 RESID 22 (K): C 174.076 174.076 175.704 -1.628 RESID 22 (K): CA 51.436 51.436 55.837 -4.401 RESID 22 (K): CB 30.576 30.576 32.895 -2.319 RESID 22 (K): H 7.676 7.676 7.733 -0.057 RESID 23 (D): N 126.455 126.455 124.863 1.592 RESID 23 (D): HA 4.262 4.262 4.416 -0.154 RESID 23 (D): C 172.391 172.391 175.835 -3.444 RESID 23 (D): CA 52.973 52.973 55.460 -2.487 RESID 23 (D): CB 38.123 38.123 41.020 -2.897 RESID 23 (D): H 8.619 8.619 8.537 0.082 RESID 24 (T): N 122.762 122.762 120.476 2.286 RESID 24 (T): HA 4.009 4.009 4.514 -0.505 RESID 24 (T): C 167.562 167.562 172.966 -5.404 RESID 24 (T): CA 59.223 59.223 61.227 -2.004 RESID 24 (T): CB 67.985 67.985 70.703 -2.718 RESID 24 (T): H 8.773 8.773 8.726 0.047 RESID 25 (F): N 122.224 122.224 123.425 -1.201 RESID 25 (F): HA 5.382 5.382 5.548 -0.166 RESID 25 (F): C 172.781 172.781 174.173 -1.392 RESID 25 (F): CA 53.597 53.597 55.512 -1.915 RESID 25 (F): CB 39.245 39.245 40.813 -1.568 RESID 25 (F): H 8.314 8.314 7.815 0.499 RESID 26 (I): N 123.050 123.050 123.947 -0.897 RESID 26 (I): HA 4.616 4.616 4.511 0.105 RESID 26 (I): C 170.373 170.373 174.376 -4.003 RESID 26 (I): CA 56.844 56.844 59.092 -2.248 RESID 26 (I): CB 39.475 39.475 42.847 -3.372 RESID 26 (I): H 9.093 9.093 9.037 0.056 RESID 27 (K): N 126.928 126.928 124.714 2.214 RESID 27 (K): HA 4.191 4.191 4.294 -0.103 RESID 27 (K): C 174.551 174.551 175.567 -1.016 RESID 27 (K): CA 55.166 55.166 56.205 -1.039 RESID 27 (K): CB 29.580 29.580 32.194 -2.614 RESID 27 (K): H 8.309 8.309 8.275 0.034 RESID 28 (C): N 119.357 119.357 122.562 -3.205 RESID 28 (C): HA 4.572 4.572 4.830 -0.258 RESID 28 (C): C 169.287 169.287 172.993 -3.706 RESID 28 (C): CA 52.541 52.541 57.073 -4.532 RESID 28 (C): CB 38.587 38.587 28.755 9.832 RESID 28 (C): H 8.414 8.414 8.670 -0.256 RESID 30 (K): N 116.481 116.481 119.758 -3.277 RESID 30 (K): HA 3.956 3.956 4.295 -0.339 RESID 30 (K): C 173.819 173.819 176.076 -2.257 RESID 30 (K): CA 53.497 53.497 56.255 -2.758 RESID 30 (K): CB 30.090 30.090 32.354 -2.264 RESID 30 (K): H 8.004 8.004 8.187 -0.183 RESID 31 (F): N 116.963 116.963 118.901 -1.938 RESID 31 (F): HA 4.477 4.477 4.527 -0.050 RESID 31 (F): C 173.518 173.518 177.419 -3.901 RESID 31 (F): CA 54.044 54.044 57.732 -3.688 RESID 31 (F): CB 37.643 37.643 39.735 -2.092 RESID 31 (F): H 6.424 6.424 7.570 -1.146 RESID 32 (D): N 121.612 121.612 122.416 -0.804 RESID 32 (D): HA 4.136 4.136 4.384 -0.248 RESID 32 (D): C 173.688 173.688 177.131 -3.443 RESID 32 (D): CA 54.793 54.793 57.038 -2.245 RESID 32 (D): CB 37.892 37.892 41.033 -3.141 RESID 32 (D): H 8.800 8.800 8.926 -0.126 RESID 33 (N): N 113.168 113.168 117.037 -3.869 RESID 33 (N): HA 4.563 4.563 4.604 -0.041 RESID 33 (N): C 172.656 172.656 175.112 -2.456 RESID 33 (N): CA 51.362 51.362 54.045 -2.683 RESID 33 (N): CB 34.754 34.754 39.132 -4.378 RESID 33 (N): H 8.455 8.455 8.217 0.238 RESID 34 (K): N 117.622 117.622 118.839 -1.217 RESID 34 (K): HA 4.864 4.864 4.523 0.341 RESID 34 (K): C 171.666 171.666 173.733 -2.067 RESID 34 (K): CA 52.148 52.148 56.371 -4.223 RESID 34 (K): CB 32.813 32.813 35.488 -2.675 RESID 34 (K): H 7.676 7.676 7.805 -0.129 RESID 35 (K): N 116.880 116.880 119.148 -2.268 RESID 35 (K): HA 4.499 4.499 4.802 -0.303 RESID 35 (K): C 172.133 172.133 174.359 -2.226 RESID 35 (K): CA 52.155 52.155 54.835 -2.680 RESID 35 (K): CB 30.775 30.775 35.194 -4.419 RESID 35 (K): H 6.927 6.927 7.791 -0.864 RESID 36 (C): N 117.678 117.678 119.353 -1.675 RESID 36 (C): HA 4.687 4.687 4.665 0.022 RESID 36 (C): C 174.909 174.909 175.274 -0.365 RESID 36 (C): CA 53.356 53.356 59.278 -5.922 RESID 36 (C): CB 38.703 38.703 26.059 12.644 RESID 36 (C): H 8.572 8.572 8.670 -0.098 RESID 37 (T): N 121.872 121.872 117.722 4.150 RESID 37 (T): HA 4.219 4.219 4.282 -0.063 RESID 37 (T): C 172.565 172.565 173.407 -0.842 RESID 37 (T): CA 60.478 60.478 62.862 -2.384 RESID 37 (T): CB 68.235 68.235 69.260 -1.025 RESID 37 (T): H 10.105 10.105 8.556 1.549 RESID 38 (K): N 122.020 122.020 118.386 3.634 RESID 38 (K): HA 4.155 4.155 4.500 -0.345 RESID 38 (K): C 170.713 170.713 174.390 -3.677 RESID 38 (K): CA 53.865 53.865 54.674 -0.809 RESID 38 (K): CB 32.499 32.499 36.259 -3.760 RESID 38 (K): H 7.258 7.258 7.530 -0.272 RESID 39 (D): N 124.776 124.776 119.517 5.259 RESID 39 (D): HA 4.577 4.577 4.594 -0.017 RESID 39 (D): C 175.068 175.068 175.981 -0.913 RESID 39 (D): CA 54.033 54.033 53.992 0.041 RESID 39 (D): CB 37.454 37.454 41.442 -3.988 RESID 39 (D): H 8.783 8.783 8.375 0.408 RESID 40 (N): N 114.764 114.764 118.865 -4.101 RESID 40 (N): HA 4.262 4.262 4.206 0.056 RESID 40 (N): C 171.530 171.530 174.381 -2.851 RESID 40 (N): CA 52.975 52.975 54.725 -1.750 RESID 40 (N): CB 34.180 34.180 38.601 -4.421 RESID 40 (N): H 9.467 9.467 8.463 1.004 RESID 41 (N): N 120.183 120.183 114.864 5.319 RESID 41 (N): HA 4.675 4.675 4.517 0.158 RESID 41 (N): C 171.964 171.964 174.768 -2.804 RESID 41 (N): CA 49.368 49.368 53.764 -4.396 RESID 41 (N): CB 36.398 36.398 38.949 -2.550 RESID 41 (N): H 7.729 7.729 7.657 0.072 RESID 42 (K): N 119.700 119.700 117.711 1.989 RESID 42 (K): HA 4.355 4.355 5.081 -0.726 RESID 42 (K): CA 54.550 54.550 55.162 -0.612 RESID 42 (K): CB 30.627 30.627 35.734 -5.107 RESID 42 (K): H 8.496 8.496 8.073 0.423 RESID 43 (C): N 113.920 113.920 118.470 -4.550 RESID 43 (C): HA 5.344 5.344 5.492 -0.148 RESID 43 (C): C 169.725 169.725 173.393 -3.668 RESID 43 (C): CA 50.891 50.891 55.708 -4.817 RESID 43 (C): H 7.542 7.542 9.315 -1.773 RESID 44 (T): N 113.141 113.141 114.283 -1.142 RESID 44 (T): HA 5.229 5.229 5.034 0.195 RESID 44 (T): C 169.993 169.993 173.461 -3.468 RESID 44 (T): CA 57.308 57.308 61.192 -3.884 RESID 44 (T): CB 69.607 69.607 71.806 -2.199 RESID 44 (T): H 8.987 8.987 8.852 0.135 RESID 45 (V): N 121.909 121.909 122.633 -0.724 RESID 45 (V): HA 4.487 4.487 4.756 -0.269 RESID 45 (V): C 171.182 171.182 173.503 -2.321 RESID 45 (V): CA 58.069 58.069 61.233 -3.164 RESID 45 (V): CB 33.384 33.384 34.801 -1.417 RESID 45 (V): H 8.571 8.571 8.110 0.461 RESID 46 (D): N 126.446 126.446 126.086 0.360 RESID 46 (D): HA 5.327 5.327 5.506 -0.179 RESID 46 (D): C 175.630 175.630 176.906 -1.276 RESID 46 (D): CA 49.255 49.255 51.387 -2.132 RESID 46 (D): CB 40.051 40.051 44.657 -4.606 RESID 46 (D): H 8.566 8.566 8.797 -0.231 RESID 47 (T): N 114.273 114.273 119.836 -5.563 RESID 47 (T): HA 4.185 4.185 4.378 -0.193 RESID 47 (T): C 173.322 173.322 175.730 -2.408 RESID 47 (T): CA 60.559 60.559 64.187 -3.628 RESID 47 (T): CB 66.582 66.582 69.169 -2.587 RESID 47 (T): H 9.087 9.087 8.549 0.538 RESID 48 (Y): N 123.848 123.848 122.662 1.186 RESID 48 (Y): HA 4.393 4.393 4.358 0.035 RESID 48 (Y): C 173.776 173.776 176.890 -3.114 RESID 48 (Y): CA 57.619 57.619 61.227 -3.608 RESID 48 (Y): CB 35.817 35.817 38.790 -2.973 RESID 48 (Y): H 8.818 8.818 8.969 -0.151 RESID 49 (N): N 113.642 113.642 114.222 -0.580 RESID 49 (N): HA 4.465 4.465 4.789 -0.324 RESID 49 (N): C 172.356 172.356 174.523 -2.167 RESID 49 (N): CA 49.231 49.231 53.219 -3.988 RESID 49 (N): CB 34.484 34.484 38.800 -4.316 RESID 49 (N): H 7.460 7.460 8.137 -0.677 RESID 50 (N): N 117.167 117.167 114.827 2.340 RESID 50 (N): HA 4.190 4.190 4.464 -0.274 RESID 50 (N): C 170.581 170.581 173.553 -2.972 RESID 50 (N): CA 51.663 51.663 54.403 -2.740 RESID 50 (N): CB 34.202 34.202 36.922 -2.720 RESID 50 (N): H 7.886 7.886 8.302 -0.416 RESID 51 (A): N 121.083 121.083 121.135 -0.052 RESID 51 (A): HA 4.432 4.432 4.571 -0.139 RESID 51 (A): C 174.002 174.002 175.622 -1.620 RESID 51 (A): CA 49.603 49.603 51.551 -1.948 RESID 51 (A): CB 17.688 17.688 21.401 -3.713 RESID 51 (A): H 7.843 7.843 7.392 0.451 RESID 52 (V): N 125.592 125.592 121.628 3.964 RESID 52 (V): HA 4.899 4.899 5.072 -0.173 RESID 52 (V): C 171.449 171.449 175.007 -3.558 RESID 52 (V): CA 57.894 57.894 60.499 -2.605 RESID 52 (V): CB 32.369 32.369 35.487 -3.118 RESID 52 (V): H 8.241 8.241 8.373 -0.132 RESID 53 (D): N 125.731 125.731 126.484 -0.753 RESID 53 (D): HA 4.923 4.923 4.914 0.009 RESID 53 (D): C 172.314 172.314 174.639 -2.325 RESID 53 (D): CA 50.331 50.331 53.234 -2.903 RESID 53 (D): CB 40.762 40.762 44.117 -3.355 RESID 53 (D): H 8.613 8.613 9.063 -0.450 RESID 54 (C): N 122.864 122.864 122.776 0.088 RESID 54 (C): HA 4.634 4.634 4.665 -0.031 RESID 54 (C): C 167.690 167.690 174.907 -7.217 RESID 54 (C): CA 51.047 51.047 57.986 -6.939 RESID 54 (C): CB 41.549 41.549 30.205 11.344 RESID 54 (C): H 8.627 8.627 8.773 -0.146 N HA C CA CB H RESID 3 (Y): -1.346 0.019 -2.751 -3.142 -1.524 0.646 RESID 4 (T): -2.537 0.316 -2.347 -2.796 -1.978 0.233 RESID 5 (G): 3.428 ----- -0.455 -2.438 ----- 1.160 RESID 6 (K): 1.239 -0.097 -1.854 -3.296 -0.711 0.357 RESID 7 (C): 1.736 0.728 -3.915 -5.374 11.313 0.901 RESID 8 (T): -0.481 -0.112 -3.317 -3.163 -2.884 0.668 RESID 9 (K): 4.724 -0.557 -0.023 -1.544 -0.860 0.201 RESID 10 (S): 1.229 ----- 0.750 -1.458 ----- 1.283 RESID 11 (K): -3.181 -0.157 -3.258 -2.643 -2.027 -1.162 RESID 12 (N): 1.912 0.055 -1.772 -3.279 -2.674 -0.448 RESID 13 (E): -2.875 0.059 -3.757 -2.838 0.800 -0.636 RESID 14 (C): -1.611 -0.349 -4.460 -6.085 9.057 0.631 RESID 15 (K): -11.758 -0.550 -2.096 -3.625 -2.763 0.251 RESID 16 (Y): 6.715 -0.119 -4.726 -3.538 -3.436 -0.110 RESID 17 (K): -1.137 -0.277 -2.937 -3.481 -2.703 -0.338 RESID 18 (N): -0.996 0.238 -2.753 -4.085 -4.126 -0.071 RESID 19 (D): -1.738 -0.112 -2.735 -2.547 -2.675 -0.381 RESID 20 (A): -0.642 0.185 -3.595 -3.573 -3.228 -1.130 RESID 21 (G): 21.106 ----- -2.720 -2.358 ----- 0.178 RESID 22 (K): -0.762 0.059 -1.628 -4.401 -2.319 -0.057 RESID 23 (D): 1.592 -0.154 -3.444 -2.487 -2.897 0.082 RESID 24 (T): 2.286 -0.505 -5.404 -2.004 -2.718 0.047 RESID 25 (F): -1.201 -0.166 -1.392 -1.915 -1.568 0.499 RESID 26 (I): -0.897 0.105 -4.003 -2.248 -3.372 0.056 RESID 27 (K): 2.214 -0.103 -1.016 -1.039 -2.614 0.034 RESID 28 (C): -3.205 -0.258 -3.706 -4.532 9.832 -0.256 RESID 30 (K): -3.277 -0.339 -2.257 -2.758 -2.264 -0.183 RESID 31 (F): -1.938 -0.050 -3.901 -3.688 -2.092 -1.146 RESID 32 (D): -0.804 -0.248 -3.443 -2.245 -3.141 -0.126 RESID 33 (N): -3.869 -0.041 -2.456 -2.683 -4.378 0.238 RESID 34 (K): -1.217 0.341 -2.067 -4.223 -2.675 -0.129 RESID 35 (K): -2.268 -0.303 -2.226 -2.680 -4.419 -0.864 RESID 36 (C): -1.675 0.022 -0.365 -5.922 12.644 -0.098 RESID 37 (T): 4.150 -0.063 -0.842 -2.384 -1.025 1.549 RESID 38 (K): 3.634 -0.345 -3.677 -0.809 -3.760 -0.272 RESID 39 (D): 5.259 -0.017 -0.913 0.041 -3.988 0.408 RESID 40 (N): -4.101 0.056 -2.851 -1.750 -4.421 1.004 RESID 41 (N): 5.319 0.158 -2.804 -4.396 -2.550 0.072 RESID 42 (K): 1.989 -0.726 ----- -0.612 -5.107 0.423 RESID 43 (C): -4.550 -0.148 -3.668 -4.817 ----- -1.773 RESID 44 (T): -1.142 0.195 -3.468 -3.884 -2.199 0.135 RESID 45 (V): -0.724 -0.269 -2.321 -3.164 -1.417 0.461 RESID 46 (D): 0.360 -0.179 -1.276 -2.132 -4.606 -0.231 RESID 47 (T): -5.563 -0.193 -2.408 -3.628 -2.587 0.538 RESID 48 (Y): 1.186 0.035 -3.114 -3.608 -2.973 -0.151 RESID 49 (N): -0.580 -0.324 -2.167 -3.988 -4.316 -0.677 RESID 50 (N): 2.340 -0.274 -2.972 -2.740 -2.720 -0.416 RESID 51 (A): -0.052 -0.139 -1.620 -1.948 -3.713 0.451 RESID 52 (V): 3.964 -0.173 -3.558 -2.605 -3.118 -0.132 RESID 53 (D): -0.753 0.009 -2.325 -2.903 -3.355 -0.450 RESID 54 (C): 0.088 -0.031 -7.217 -6.939 11.344 -0.146 DATA CS_STAT_INFO N RMS: 4.292 ppm Count: 52 Average Difference: -0.199 +/- 4.329 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 53 Average Difference: 0.090 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 2.987 ppm Count: 51 Average Difference: 2.649 +/- 1.393 ppm DATA CS_STAT_INFO CA RMS: 3.345 ppm Count: 52 Average Difference: 3.067 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 4.531 ppm Count: 48 Average Difference: 1.364 +/- 4.367 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 52 Average Difference: -0.036 +/- 0.635 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 118.871 0.932 RESID 2 (K): HA 5.249 5.249 5.040 0.209 RESID 2 (K): C 172.912 172.912 175.194 -2.282 RESID 2 (K): CA 52.189 52.189 54.702 -2.513 RESID 2 (K): CB 31.708 31.708 34.483 -2.775 RESID 2 (K): H 8.180 8.180 7.401 0.779 RESID 3 (Y): N 122.744 122.744 119.732 3.012 RESID 3 (Y): HA 4.796 4.796 4.747 0.049 RESID 3 (Y): C 172.523 172.523 175.045 -2.522 RESID 3 (Y): CA 53.741 53.741 57.215 -3.474 RESID 3 (Y): CB 39.690 39.690 40.471 -0.781 RESID 3 (Y): H 8.951 8.951 8.715 0.236 RESID 4 (T): N 117.010 117.010 119.491 -2.481 RESID 4 (T): HA 5.012 5.012 4.626 0.386 RESID 4 (T): C 171.489 171.489 174.228 -2.739 RESID 4 (T): CA 58.808 58.808 61.696 -2.888 RESID 4 (T): CB 67.837 67.837 69.694 -1.857 RESID 4 (T): H 8.870 8.870 8.604 0.266 RESID 5 (G): N 115.340 115.340 112.743 2.597 RESID 5 (G): C 171.505 171.505 172.100 -0.595 RESID 5 (G): CA 42.066 42.066 44.597 -2.531 RESID 5 (G): H 9.116 9.116 7.862 1.254 RESID 6 (K): N 121.120 121.120 119.510 1.610 RESID 6 (K): HA 5.389 5.389 5.207 0.182 RESID 6 (K): C 174.162 174.162 175.848 -1.686 RESID 6 (K): CA 51.644 51.644 54.856 -3.212 RESID 6 (K): CB 34.997 34.997 36.194 -1.198 RESID 6 (K): H 8.408 8.408 8.030 0.378 RESID 7 (C): N 122.530 122.530 119.065 3.465 RESID 7 (C): HA 6.332 6.332 5.712 0.620 RESID 7 (C): C 169.635 169.635 173.877 -4.242 RESID 7 (C): CA 50.410 50.410 55.818 -5.408 RESID 7 (C): CB 42.645 42.645 31.715 10.930 RESID 7 (C): H 9.795 9.795 8.012 1.783 RESID 8 (T): N 112.909 112.909 114.209 -1.300 RESID 8 (T): HA 4.690 4.690 4.730 -0.040 RESID 8 (T): C 172.048 172.048 174.779 -2.731 RESID 8 (T): CA 57.291 57.291 60.809 -3.518 RESID 8 (T): CB 68.608 68.608 71.619 -3.011 RESID 8 (T): H 8.630 8.630 8.157 0.473 RESID 9 (K): N 127.151 127.151 124.027 3.124 RESID 9 (K): HA 3.558 3.558 4.152 -0.594 RESID 9 (K): C 176.697 176.697 177.310 -0.613 RESID 9 (K): CA 57.196 57.196 58.341 -1.145 RESID 9 (K): CB 31.079 31.079 32.301 -1.222 RESID 9 (K): H 8.916 8.916 8.745 0.171 RESID 10 (S): N 116.323 116.323 115.441 0.882 RESID 10 (S): C 176.174 176.174 175.018 1.156 RESID 10 (S): CA 59.045 59.045 60.054 -1.009 RESID 10 (S): H 9.391 9.391 7.943 1.448 RESID 11 (K): N 116.908 116.908 118.090 -1.182 RESID 11 (K): HA 4.151 4.151 4.391 -0.240 RESID 11 (K): C 173.027 173.027 176.144 -3.117 RESID 11 (K): CA 53.362 53.362 55.977 -2.615 RESID 11 (K): CB 30.550 30.550 32.626 -2.076 RESID 11 (K): H 7.079 7.079 8.273 -1.194 RESID 12 (N): N 120.313 120.313 117.767 2.546 RESID 12 (N): HA 4.585 4.585 4.476 0.109 RESID 12 (N): C 171.411 171.411 173.318 -1.907 RESID 12 (N): CA 50.874 50.874 54.202 -3.328 RESID 12 (N): CB 34.483 34.483 37.408 -2.925 RESID 12 (N): H 7.589 7.589 8.153 -0.564 RESID 13 (E): N 114.653 114.653 114.120 0.533 RESID 13 (E): HA 4.874 4.874 4.953 -0.079 RESID 13 (E): C 170.929 170.929 174.814 -3.885 RESID 13 (E): CA 52.029 52.029 54.542 -2.513 RESID 13 (E): CB 33.773 33.773 32.842 0.931 RESID 13 (E): H 7.237 7.237 7.600 -0.363 RESID 14 (C): N 123.273 123.273 121.141 2.132 RESID 14 (C): HA 4.632 4.632 4.983 -0.351 RESID 14 (C): C 168.900 168.900 173.466 -4.566 RESID 14 (C): CA 51.114 51.114 57.388 -6.274 RESID 14 (C): CB 39.542 39.542 30.794 8.748 RESID 14 (C): H 9.637 9.637 9.138 0.499 RESID 15 (K): N 111.712 111.712 123.704 -11.992 RESID 15 (K): HA 4.928 4.928 5.306 -0.378 RESID 15 (K): C 172.655 172.655 174.524 -1.869 RESID 15 (K): CA 51.435 51.435 55.403 -3.968 RESID 15 (K): CB 31.472 31.472 35.429 -3.957 RESID 15 (K): H 8.620 8.620 8.524 0.096 RESID 16 (Y): N 126.641 126.641 122.392 4.249 RESID 16 (Y): HA 4.905 4.905 5.015 -0.110 RESID 16 (Y): C 168.924 168.924 173.284 -4.360 RESID 16 (Y): CA 52.093 52.093 55.712 -3.619 RESID 16 (Y): CB 38.479 38.479 41.390 -2.911 RESID 16 (Y): H 8.993 8.993 9.112 -0.119 RESID 17 (K): N 120.730 120.730 121.327 -0.597 RESID 17 (K): HA 4.414 4.414 5.015 -0.601 RESID 17 (K): C 173.386 173.386 176.539 -3.153 RESID 17 (K): CA 51.694 51.694 55.254 -3.560 RESID 17 (K): CB 30.894 30.894 34.516 -3.622 RESID 17 (K): H 8.414 8.414 8.749 -0.335 RESID 18 (N): N 122.104 122.104 121.932 0.172 RESID 18 (N): HA 4.096 4.096 4.791 -0.695 RESID 18 (N): C 173.990 173.990 177.129 -3.139 RESID 18 (N): CA 48.158 48.158 51.994 -3.836 RESID 18 (N): CB 35.143 35.143 39.922 -4.779 RESID 18 (N): H 7.729 7.729 8.323 -0.594 RESID 19 (D): N 117.316 117.316 119.597 -2.281 RESID 19 (D): HA 4.373 4.373 4.465 -0.092 RESID 19 (D): C 173.929 173.929 176.647 -2.718 RESID 19 (D): CA 54.265 54.265 56.729 -2.464 RESID 19 (D): CB 37.359 37.359 39.999 -2.640 RESID 19 (D): H 8.231 8.231 8.765 -0.534 RESID 20 (A): N 120.814 120.814 121.420 -0.606 RESID 20 (A): HA 4.395 4.395 4.232 0.163 RESID 20 (A): C 174.854 174.854 178.475 -3.621 RESID 20 (A): CA 48.765 48.765 52.386 -3.621 RESID 20 (A): CB 16.013 16.013 19.241 -3.228 RESID 20 (A): H 7.413 7.413 8.412 -0.999 RESID 21 (G): N 126.585 126.585 105.175 21.410 RESID 21 (G): C 171.015 171.015 174.193 -3.178 RESID 21 (G): CA 42.827 42.827 45.096 -2.269 RESID 21 (G): H 8.162 8.162 8.159 0.003 RESID 22 (K): N 120.322 120.322 121.417 -1.095 RESID 22 (K): HA 4.317 4.317 4.324 -0.007 RESID 22 (K): C 174.076 174.076 175.762 -1.686 RESID 22 (K): CA 51.436 51.436 55.964 -4.528 RESID 22 (K): CB 30.576 30.576 33.178 -2.602 RESID 22 (K): H 7.676 7.676 7.787 -0.111 RESID 23 (D): N 126.455 126.455 121.136 5.319 RESID 23 (D): HA 4.262 4.262 4.543 -0.281 RESID 23 (D): C 172.391 172.391 175.658 -3.267 RESID 23 (D): CA 52.973 52.973 53.757 -0.784 RESID 23 (D): CB 38.123 38.123 40.820 -2.697 RESID 23 (D): H 8.619 8.619 8.393 0.226 RESID 24 (T): N 122.762 122.762 119.122 3.640 RESID 24 (T): HA 4.009 4.009 4.410 -0.401 RESID 24 (T): C 167.562 167.562 172.929 -5.367 RESID 24 (T): CA 59.223 59.223 61.000 -1.777 RESID 24 (T): CB 67.985 67.985 70.874 -2.889 RESID 24 (T): H 8.773 8.773 8.614 0.159 RESID 25 (F): N 122.224 122.224 123.554 -1.330 RESID 25 (F): HA 5.382 5.382 5.652 -0.271 RESID 25 (F): C 172.781 172.781 174.059 -1.278 RESID 25 (F): CA 53.597 53.597 54.695 -1.098 RESID 25 (F): CB 39.245 39.245 41.627 -2.382 RESID 25 (F): H 8.314 8.314 7.764 0.550 RESID 26 (I): N 123.050 123.050 121.161 1.889 RESID 26 (I): HA 4.616 4.616 4.705 -0.089 RESID 26 (I): C 170.373 170.373 174.014 -3.641 RESID 26 (I): CA 56.844 56.844 59.847 -3.003 RESID 26 (I): CB 39.475 39.475 42.306 -2.831 RESID 26 (I): H 9.093 9.093 9.131 -0.038 RESID 27 (K): N 126.928 126.928 125.666 1.262 RESID 27 (K): HA 4.191 4.191 4.471 -0.280 RESID 27 (K): C 174.551 174.551 175.538 -0.987 RESID 27 (K): CA 55.166 55.166 55.076 0.090 RESID 27 (K): CB 29.580 29.580 32.478 -2.898 RESID 27 (K): H 8.309 8.309 8.312 -0.003 RESID 28 (C): N 119.357 119.357 122.000 -2.643 RESID 28 (C): HA 4.572 4.572 4.858 -0.286 RESID 28 (C): C 169.287 169.287 172.750 -3.463 RESID 28 (C): CA 52.541 52.541 57.569 -5.028 RESID 28 (C): CB 38.587 38.587 27.757 10.830 RESID 28 (C): H 8.414 8.414 8.618 -0.204 RESID 30 (K): N 116.481 116.481 119.496 -3.015 RESID 30 (K): HA 3.956 3.956 4.349 -0.393 RESID 30 (K): C 173.819 173.819 176.071 -2.252 RESID 30 (K): CA 53.497 53.497 56.595 -3.098 RESID 30 (K): CB 30.090 30.090 32.590 -2.500 RESID 30 (K): H 8.004 8.004 8.672 -0.668 RESID 31 (F): N 116.963 116.963 118.052 -1.089 RESID 31 (F): HA 4.477 4.477 4.516 -0.039 RESID 31 (F): C 173.518 173.518 176.883 -3.365 RESID 31 (F): CA 54.044 54.044 57.137 -3.093 RESID 31 (F): CB 37.643 37.643 40.066 -2.423 RESID 31 (F): H 6.424 6.424 7.973 -1.549 RESID 32 (D): N 121.612 121.612 120.330 1.282 RESID 32 (D): HA 4.136 4.136 4.508 -0.372 RESID 32 (D): C 173.688 173.688 177.253 -3.565 RESID 32 (D): CA 54.793 54.793 56.342 -1.549 RESID 32 (D): CB 37.892 37.892 40.642 -2.750 RESID 32 (D): H 8.800 8.800 8.713 0.087 RESID 33 (N): N 113.168 113.168 117.013 -3.845 RESID 33 (N): HA 4.563 4.563 4.639 -0.076 RESID 33 (N): C 172.656 172.656 174.993 -2.337 RESID 33 (N): CA 51.362 51.362 54.388 -3.026 RESID 33 (N): CB 34.754 34.754 39.151 -4.397 RESID 33 (N): H 8.455 8.455 8.489 -0.034 RESID 34 (K): N 117.622 117.622 117.893 -0.271 RESID 34 (K): HA 4.864 4.864 4.482 0.382 RESID 34 (K): C 171.666 171.666 173.877 -2.211 RESID 34 (K): CA 52.148 52.148 56.316 -4.168 RESID 34 (K): CB 32.813 32.813 34.983 -2.170 RESID 34 (K): H 7.676 7.676 7.577 0.099 RESID 35 (K): N 116.880 116.880 118.039 -1.159 RESID 35 (K): HA 4.499 4.499 4.739 -0.240 RESID 35 (K): C 172.133 172.133 174.003 -1.870 RESID 35 (K): CA 52.155 52.155 54.991 -2.836 RESID 35 (K): CB 30.775 30.775 35.791 -5.016 RESID 35 (K): H 6.927 6.927 7.842 -0.915 RESID 36 (C): N 117.678 117.678 119.641 -1.963 RESID 36 (C): HA 4.687 4.687 4.827 -0.140 RESID 36 (C): C 174.909 174.909 175.273 -0.364 RESID 36 (C): CA 53.356 53.356 59.026 -5.670 RESID 36 (C): CB 38.703 38.703 27.735 10.968 RESID 36 (C): H 8.572 8.572 8.742 -0.170 RESID 37 (T): N 121.872 121.872 118.684 3.188 RESID 37 (T): HA 4.219 4.219 4.364 -0.145 RESID 37 (T): C 172.565 172.565 173.624 -1.059 RESID 37 (T): CA 60.478 60.478 62.894 -2.416 RESID 37 (T): CB 68.235 68.235 69.028 -0.792 RESID 37 (T): H 10.105 10.105 8.698 1.407 RESID 38 (K): N 122.020 122.020 120.637 1.383 RESID 38 (K): HA 4.155 4.155 4.495 -0.340 RESID 38 (K): C 170.713 170.713 174.456 -3.743 RESID 38 (K): CA 53.865 53.865 54.752 -0.887 RESID 38 (K): CB 32.499 32.499 35.880 -3.381 RESID 38 (K): H 7.258 7.258 7.502 -0.244 RESID 39 (D): N 124.776 124.776 120.949 3.827 RESID 39 (D): HA 4.577 4.577 4.470 0.107 RESID 39 (D): C 175.068 175.068 176.528 -1.460 RESID 39 (D): CA 54.033 54.033 55.250 -1.217 RESID 39 (D): CB 37.454 37.454 41.472 -4.018 RESID 39 (D): H 8.783 8.783 8.403 0.380 RESID 40 (N): N 114.764 114.764 116.941 -2.177 RESID 40 (N): HA 4.262 4.262 4.249 0.013 RESID 40 (N): C 171.530 171.530 174.393 -2.863 RESID 40 (N): CA 52.975 52.975 54.444 -1.468 RESID 40 (N): CB 34.180 34.180 38.252 -4.072 RESID 40 (N): H 9.467 9.467 8.469 0.998 RESID 41 (N): N 120.183 120.183 116.188 3.995 RESID 41 (N): HA 4.675 4.675 4.510 0.165 RESID 41 (N): C 171.964 171.964 175.026 -3.062 RESID 41 (N): CA 49.368 49.368 54.489 -5.121 RESID 41 (N): CB 36.398 36.398 39.640 -3.242 RESID 41 (N): H 7.729 7.729 7.814 -0.085 RESID 42 (K): N 119.700 119.700 117.793 1.907 RESID 42 (K): HA 4.355 4.355 5.121 -0.766 RESID 42 (K): CA 54.550 54.550 55.127 -0.577 RESID 42 (K): CB 30.627 30.627 36.059 -5.432 RESID 42 (K): H 8.496 8.496 8.183 0.313 RESID 43 (C): N 113.920 113.920 118.015 -4.095 RESID 43 (C): HA 5.344 5.344 5.547 -0.203 RESID 43 (C): C 169.725 169.725 173.878 -4.153 RESID 43 (C): CA 50.891 50.891 56.973 -6.082 RESID 43 (C): H 7.542 7.542 9.200 -1.658 RESID 44 (T): N 113.141 113.141 115.550 -2.409 RESID 44 (T): HA 5.229 5.229 5.071 0.158 RESID 44 (T): C 169.993 169.993 173.134 -3.141 RESID 44 (T): CA 57.308 57.308 61.029 -3.721 RESID 44 (T): CB 69.607 69.607 71.262 -1.655 RESID 44 (T): H 8.987 8.987 8.887 0.100 RESID 45 (V): N 121.909 121.909 124.076 -2.167 RESID 45 (V): HA 4.487 4.487 4.508 -0.021 RESID 45 (V): C 171.182 171.182 174.159 -2.977 RESID 45 (V): CA 58.069 58.069 61.746 -3.678 RESID 45 (V): CB 33.384 33.384 34.895 -1.511 RESID 45 (V): H 8.571 8.571 8.183 0.388 RESID 46 (D): N 126.446 126.446 126.568 -0.122 RESID 46 (D): HA 5.327 5.327 5.216 0.111 RESID 46 (D): C 175.630 175.630 176.630 -1.000 RESID 46 (D): CA 49.255 49.255 53.519 -4.264 RESID 46 (D): CB 40.051 40.051 44.652 -4.601 RESID 46 (D): H 8.566 8.566 8.353 0.213 RESID 47 (T): N 114.273 114.273 119.896 -5.623 RESID 47 (T): HA 4.185 4.185 4.357 -0.172 RESID 47 (T): C 173.322 173.322 175.284 -1.962 RESID 47 (T): CA 60.559 60.559 64.530 -3.971 RESID 47 (T): CB 66.582 66.582 69.420 -2.838 RESID 47 (T): H 9.087 9.087 8.539 0.548 RESID 48 (Y): N 123.848 123.848 121.228 2.620 RESID 48 (Y): HA 4.393 4.393 4.435 -0.042 RESID 48 (Y): C 173.776 173.776 176.995 -3.219 RESID 48 (Y): CA 57.619 57.619 60.658 -3.039 RESID 48 (Y): CB 35.817 35.817 38.923 -3.106 RESID 48 (Y): H 8.818 8.818 8.222 0.596 RESID 49 (N): N 113.642 113.642 114.608 -0.966 RESID 49 (N): HA 4.465 4.465 4.791 -0.326 RESID 49 (N): C 172.356 172.356 174.768 -2.412 RESID 49 (N): CA 49.231 49.231 53.132 -3.901 RESID 49 (N): CB 34.484 34.484 39.007 -4.523 RESID 49 (N): H 7.460 7.460 8.236 -0.776 RESID 50 (N): N 117.167 117.167 117.053 0.114 RESID 50 (N): HA 4.190 4.190 4.476 -0.286 RESID 50 (N): C 170.581 170.581 173.299 -2.718 RESID 50 (N): CA 51.663 51.663 54.374 -2.711 RESID 50 (N): CB 34.202 34.202 37.608 -3.406 RESID 50 (N): H 7.886 7.886 7.891 -0.005 RESID 51 (A): N 121.083 121.083 120.611 0.472 RESID 51 (A): HA 4.432 4.432 4.597 -0.165 RESID 51 (A): C 174.002 174.002 175.991 -1.989 RESID 51 (A): CA 49.603 49.603 51.267 -1.664 RESID 51 (A): CB 17.688 17.688 20.913 -3.225 RESID 51 (A): H 7.843 7.843 7.542 0.301 RESID 52 (V): N 125.592 125.592 118.425 7.167 RESID 52 (V): HA 4.899 4.899 5.256 -0.357 RESID 52 (V): C 171.449 171.449 174.082 -2.633 RESID 52 (V): CA 57.894 57.894 59.707 -1.813 RESID 52 (V): CB 32.369 32.369 34.151 -1.782 RESID 52 (V): H 8.241 8.241 8.338 -0.097 RESID 53 (D): N 125.731 125.731 125.656 0.075 RESID 53 (D): HA 4.923 4.923 5.011 -0.088 RESID 53 (D): C 172.314 172.314 174.777 -2.463 RESID 53 (D): CA 50.331 50.331 53.613 -3.282 RESID 53 (D): CB 40.762 40.762 44.538 -3.776 RESID 53 (D): H 8.613 8.613 8.532 0.081 RESID 54 (C): N 122.864 122.864 121.178 1.686 RESID 54 (C): HA 4.634 4.634 4.944 -0.310 RESID 54 (C): C 167.690 167.690 173.813 -6.123 RESID 54 (C): CA 51.047 51.047 55.819 -4.772 RESID 54 (C): CB 41.549 41.549 31.216 10.333 RESID 54 (C): H 8.627 8.627 8.756 -0.129 N HA C CA CB H RESID 3 (Y): 3.012 0.049 -2.522 -3.474 -0.781 0.236 RESID 4 (T): -2.481 0.386 -2.739 -2.888 -1.857 0.266 RESID 5 (G): 2.597 ----- -0.595 -2.531 ----- 1.254 RESID 6 (K): 1.610 0.182 -1.686 -3.212 -1.198 0.378 RESID 7 (C): 3.465 0.620 -4.242 -5.408 10.930 1.783 RESID 8 (T): -1.300 -0.040 -2.731 -3.518 -3.011 0.473 RESID 9 (K): 3.124 -0.594 -0.613 -1.145 -1.222 0.171 RESID 10 (S): 0.882 ----- 1.156 -1.009 ----- 1.448 RESID 11 (K): -1.182 -0.240 -3.117 -2.615 -2.076 -1.194 RESID 12 (N): 2.546 0.109 -1.907 -3.328 -2.925 -0.564 RESID 13 (E): 0.533 -0.079 -3.885 -2.513 0.931 -0.363 RESID 14 (C): 2.132 -0.351 -4.566 -6.274 8.748 0.499 RESID 15 (K): -11.992 -0.378 -1.869 -3.968 -3.957 0.096 RESID 16 (Y): 4.249 -0.110 -4.360 -3.619 -2.911 -0.119 RESID 17 (K): -0.597 -0.601 -3.153 -3.560 -3.622 -0.335 RESID 18 (N): 0.172 -0.695 -3.139 -3.836 -4.779 -0.594 RESID 19 (D): -2.281 -0.092 -2.718 -2.464 -2.640 -0.534 RESID 20 (A): -0.606 0.163 -3.621 -3.621 -3.228 -0.999 RESID 21 (G): 21.410 ----- -3.178 -2.269 ----- 0.003 RESID 22 (K): -1.095 -0.007 -1.686 -4.528 -2.602 -0.111 RESID 23 (D): 5.319 -0.281 -3.267 -0.784 -2.697 0.226 RESID 24 (T): 3.640 -0.401 -5.367 -1.777 -2.889 0.159 RESID 25 (F): -1.330 -0.271 -1.278 -1.098 -2.382 0.550 RESID 26 (I): 1.889 -0.089 -3.641 -3.003 -2.831 -0.038 RESID 27 (K): 1.262 -0.280 -0.987 0.090 -2.898 -0.003 RESID 28 (C): -2.643 -0.286 -3.463 -5.028 10.830 -0.204 RESID 30 (K): -3.015 -0.393 -2.252 -3.098 -2.500 -0.668 RESID 31 (F): -1.089 -0.039 -3.365 -3.093 -2.423 -1.549 RESID 32 (D): 1.282 -0.372 -3.565 -1.549 -2.750 0.087 RESID 33 (N): -3.845 -0.076 -2.337 -3.026 -4.397 -0.034 RESID 34 (K): -0.271 0.382 -2.211 -4.168 -2.170 0.099 RESID 35 (K): -1.159 -0.240 -1.870 -2.836 -5.016 -0.915 RESID 36 (C): -1.963 -0.140 -0.364 -5.670 10.968 -0.170 RESID 37 (T): 3.188 -0.145 -1.059 -2.416 -0.792 1.407 RESID 38 (K): 1.383 -0.340 -3.743 -0.887 -3.381 -0.244 RESID 39 (D): 3.827 0.107 -1.460 -1.217 -4.018 0.380 RESID 40 (N): -2.177 0.013 -2.863 -1.468 -4.072 0.998 RESID 41 (N): 3.995 0.165 -3.062 -5.121 -3.242 -0.085 RESID 42 (K): 1.907 -0.766 ----- -0.577 -5.432 0.313 RESID 43 (C): -4.095 -0.203 -4.153 -6.082 ----- -1.658 RESID 44 (T): -2.409 0.158 -3.141 -3.721 -1.655 0.100 RESID 45 (V): -2.167 -0.021 -2.977 -3.678 -1.511 0.388 RESID 46 (D): -0.122 0.111 -1.000 -4.264 -4.601 0.213 RESID 47 (T): -5.623 -0.172 -1.962 -3.971 -2.838 0.548 RESID 48 (Y): 2.620 -0.042 -3.219 -3.039 -3.106 0.596 RESID 49 (N): -0.966 -0.326 -2.412 -3.901 -4.523 -0.776 RESID 50 (N): 0.114 -0.286 -2.718 -2.711 -3.406 -0.005 RESID 51 (A): 0.472 -0.165 -1.989 -1.664 -3.225 0.301 RESID 52 (V): 7.167 -0.357 -2.633 -1.813 -1.782 -0.097 RESID 53 (D): 0.075 -0.088 -2.463 -3.282 -3.776 0.081 RESID 54 (C): 1.686 -0.310 -6.123 -4.772 10.333 -0.129 DATA CS_STAT_INFO N RMS: 4.273 ppm Count: 52 Average Difference: -0.617 +/- 4.269 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 53 Average Difference: 0.135 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 2.932 ppm Count: 51 Average Difference: 2.635 +/- 1.299 ppm DATA CS_STAT_INFO CA RMS: 3.357 ppm Count: 52 Average Difference: 3.037 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 4.466 ppm Count: 48 Average Difference: 1.482 +/- 4.257 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 52 Average Difference: -0.047 +/- 0.679 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 119.895 -0.092 RESID 2 (K): HA 5.249 5.249 4.349 0.900 RESID 2 (K): C 172.912 172.912 175.187 -2.275 RESID 2 (K): CA 52.189 52.189 55.509 -3.320 RESID 2 (K): CB 31.708 31.708 32.549 -0.841 RESID 2 (K): H 8.180 8.180 7.592 0.588 RESID 3 (Y): N 122.744 122.744 126.374 -3.630 RESID 3 (Y): HA 4.796 4.796 4.762 0.034 RESID 3 (Y): C 172.523 172.523 175.323 -2.800 RESID 3 (Y): CA 53.741 53.741 56.799 -3.058 RESID 3 (Y): CB 39.690 39.690 40.316 -0.626 RESID 3 (Y): H 8.951 8.951 8.110 0.841 RESID 4 (T): N 117.010 117.010 119.841 -2.831 RESID 4 (T): HA 5.012 5.012 4.708 0.304 RESID 4 (T): C 171.489 171.489 174.004 -2.515 RESID 4 (T): CA 58.808 58.808 61.148 -2.340 RESID 4 (T): CB 67.837 67.837 69.703 -1.866 RESID 4 (T): H 8.870 8.870 8.667 0.203 RESID 5 (G): N 115.340 115.340 111.918 3.422 RESID 5 (G): C 171.505 171.505 171.994 -0.489 RESID 5 (G): CA 42.066 42.066 44.761 -2.695 RESID 5 (G): H 9.116 9.116 8.029 1.087 RESID 6 (K): N 121.120 121.120 119.835 1.285 RESID 6 (K): HA 5.389 5.389 5.311 0.078 RESID 6 (K): C 174.162 174.162 175.909 -1.747 RESID 6 (K): CA 51.644 51.644 54.782 -3.138 RESID 6 (K): CB 34.997 34.997 35.974 -0.977 RESID 6 (K): H 8.408 8.408 8.161 0.247 RESID 7 (C): N 122.530 122.530 119.457 3.073 RESID 7 (C): HA 6.332 6.332 5.683 0.649 RESID 7 (C): C 169.635 169.635 173.683 -4.048 RESID 7 (C): CA 50.410 50.410 55.701 -5.291 RESID 7 (C): CB 42.645 42.645 31.358 11.287 RESID 7 (C): H 9.795 9.795 8.210 1.585 RESID 8 (T): N 112.909 112.909 112.312 0.597 RESID 8 (T): HA 4.690 4.690 4.720 -0.030 RESID 8 (T): C 172.048 172.048 175.340 -3.292 RESID 8 (T): CA 57.291 57.291 60.296 -3.005 RESID 8 (T): CB 68.608 68.608 71.485 -2.877 RESID 8 (T): H 8.630 8.630 7.992 0.638 RESID 9 (K): N 127.151 127.151 123.669 3.482 RESID 9 (K): HA 3.558 3.558 4.364 -0.806 RESID 9 (K): C 176.697 176.697 177.539 -0.842 RESID 9 (K): CA 57.196 57.196 58.186 -0.990 RESID 9 (K): CB 31.079 31.079 32.343 -1.264 RESID 9 (K): H 8.916 8.916 8.934 -0.018 RESID 10 (S): N 116.323 116.323 115.293 1.030 RESID 10 (S): C 176.174 176.174 175.632 0.542 RESID 10 (S): CA 59.045 59.045 60.557 -1.512 RESID 10 (S): H 9.391 9.391 8.170 1.221 RESID 11 (K): N 116.908 116.908 120.393 -3.485 RESID 11 (K): HA 4.151 4.151 4.315 -0.164 RESID 11 (K): C 173.027 173.027 176.664 -3.637 RESID 11 (K): CA 53.362 53.362 56.059 -2.696 RESID 11 (K): CB 30.550 30.550 32.922 -2.372 RESID 11 (K): H 7.079 7.079 8.124 -1.045 RESID 12 (N): N 120.313 120.313 117.832 2.481 RESID 12 (N): HA 4.585 4.585 4.533 0.052 RESID 12 (N): C 171.411 171.411 173.330 -1.919 RESID 12 (N): CA 50.874 50.874 54.381 -3.507 RESID 12 (N): CB 34.483 34.483 37.227 -2.744 RESID 12 (N): H 7.589 7.589 7.999 -0.410 RESID 13 (E): N 114.653 114.653 117.227 -2.574 RESID 13 (E): HA 4.874 4.874 4.765 0.109 RESID 13 (E): C 170.929 170.929 174.740 -3.811 RESID 13 (E): CA 52.029 52.029 54.801 -2.772 RESID 13 (E): CB 33.773 33.773 33.089 0.684 RESID 13 (E): H 7.237 7.237 7.864 -0.627 RESID 14 (C): N 123.273 123.273 124.845 -1.572 RESID 14 (C): HA 4.632 4.632 4.977 -0.345 RESID 14 (C): C 168.900 168.900 173.400 -4.500 RESID 14 (C): CA 51.114 51.114 57.461 -6.347 RESID 14 (C): CB 39.542 39.542 30.308 9.234 RESID 14 (C): H 9.637 9.637 9.117 0.520 RESID 15 (K): N 111.712 111.712 124.643 -12.931 RESID 15 (K): HA 4.928 4.928 5.220 -0.292 RESID 15 (K): C 172.655 172.655 174.574 -1.919 RESID 15 (K): CA 51.435 51.435 55.211 -3.776 RESID 15 (K): CB 31.472 31.472 34.921 -3.449 RESID 15 (K): H 8.620 8.620 8.648 -0.028 RESID 16 (Y): N 126.641 126.641 122.297 4.344 RESID 16 (Y): HA 4.905 4.905 5.063 -0.158 RESID 16 (Y): C 168.924 168.924 173.311 -4.387 RESID 16 (Y): CA 52.093 52.093 55.172 -3.079 RESID 16 (Y): CB 38.479 38.479 41.845 -3.366 RESID 16 (Y): H 8.993 8.993 9.273 -0.280 RESID 17 (K): N 120.730 120.730 121.658 -0.928 RESID 17 (K): HA 4.414 4.414 4.634 -0.220 RESID 17 (K): C 173.386 173.386 176.289 -2.903 RESID 17 (K): CA 51.694 51.694 54.978 -3.284 RESID 17 (K): CB 30.894 30.894 34.219 -3.325 RESID 17 (K): H 8.414 8.414 8.763 -0.349 RESID 18 (N): N 122.104 122.104 122.731 -0.627 RESID 18 (N): HA 4.096 4.096 3.926 0.170 RESID 18 (N): C 173.990 173.990 176.232 -2.242 RESID 18 (N): CA 48.158 48.158 52.579 -4.421 RESID 18 (N): CB 35.143 35.143 39.260 -4.117 RESID 18 (N): H 7.729 7.729 7.920 -0.191 RESID 19 (D): N 117.316 117.316 120.830 -3.514 RESID 19 (D): HA 4.373 4.373 4.574 -0.201 RESID 19 (D): C 173.929 173.929 177.094 -3.165 RESID 19 (D): CA 54.265 54.265 56.799 -2.534 RESID 19 (D): CB 37.359 37.359 40.734 -3.375 RESID 19 (D): H 8.231 8.231 8.618 -0.387 RESID 20 (A): N 120.814 120.814 120.178 0.636 RESID 20 (A): HA 4.395 4.395 4.227 0.168 RESID 20 (A): C 174.854 174.854 178.391 -3.537 RESID 20 (A): CA 48.765 48.765 52.416 -3.651 RESID 20 (A): CB 16.013 16.013 19.298 -3.285 RESID 20 (A): H 7.413 7.413 8.439 -1.026 RESID 21 (G): N 126.585 126.585 105.669 20.916 RESID 21 (G): C 171.015 171.015 173.798 -2.783 RESID 21 (G): CA 42.827 42.827 45.078 -2.251 RESID 21 (G): H 8.162 8.162 7.971 0.191 RESID 22 (K): N 120.322 120.322 121.988 -1.666 RESID 22 (K): HA 4.317 4.317 4.241 0.076 RESID 22 (K): C 174.076 174.076 175.848 -1.772 RESID 22 (K): CA 51.436 51.436 56.129 -4.693 RESID 22 (K): CB 30.576 30.576 32.678 -2.102 RESID 22 (K): H 7.676 7.676 7.796 -0.120 RESID 23 (D): N 126.455 126.455 122.409 4.046 RESID 23 (D): HA 4.262 4.262 4.436 -0.173 RESID 23 (D): C 172.391 172.391 175.965 -3.574 RESID 23 (D): CA 52.973 52.973 54.122 -1.149 RESID 23 (D): CB 38.123 38.123 40.768 -2.645 RESID 23 (D): H 8.619 8.619 8.401 0.218 RESID 24 (T): N 122.762 122.762 119.189 3.573 RESID 24 (T): HA 4.009 4.009 4.484 -0.475 RESID 24 (T): C 167.562 167.562 172.745 -5.183 RESID 24 (T): CA 59.223 59.223 61.332 -2.109 RESID 24 (T): CB 67.985 67.985 71.555 -3.570 RESID 24 (T): H 8.773 8.773 8.678 0.095 RESID 25 (F): N 122.224 122.224 123.576 -1.352 RESID 25 (F): HA 5.382 5.382 5.497 -0.115 RESID 25 (F): C 172.781 172.781 174.070 -1.289 RESID 25 (F): CA 53.597 53.597 55.442 -1.845 RESID 25 (F): CB 39.245 39.245 41.276 -2.031 RESID 25 (F): H 8.314 8.314 7.774 0.540 RESID 26 (I): N 123.050 123.050 123.765 -0.715 RESID 26 (I): HA 4.616 4.616 4.515 0.101 RESID 26 (I): C 170.373 170.373 174.391 -4.018 RESID 26 (I): CA 56.844 56.844 59.100 -2.256 RESID 26 (I): CB 39.475 39.475 42.812 -3.337 RESID 26 (I): H 9.093 9.093 8.956 0.137 RESID 27 (K): N 126.928 126.928 124.834 2.094 RESID 27 (K): HA 4.191 4.191 4.313 -0.122 RESID 27 (K): C 174.551 174.551 175.542 -0.991 RESID 27 (K): CA 55.166 55.166 56.175 -1.009 RESID 27 (K): CB 29.580 29.580 32.272 -2.692 RESID 27 (K): H 8.309 8.309 8.285 0.024 RESID 28 (C): N 119.357 119.357 123.023 -3.666 RESID 28 (C): HA 4.572 4.572 4.932 -0.360 RESID 28 (C): C 169.287 169.287 173.160 -3.873 RESID 28 (C): CA 52.541 52.541 57.309 -4.768 RESID 28 (C): CB 38.587 38.587 28.537 10.050 RESID 28 (C): H 8.414 8.414 8.591 -0.177 RESID 30 (K): N 116.481 116.481 119.926 -3.445 RESID 30 (K): HA 3.956 3.956 4.366 -0.410 RESID 30 (K): C 173.819 173.819 175.932 -2.113 RESID 30 (K): CA 53.497 53.497 55.820 -2.323 RESID 30 (K): CB 30.090 30.090 32.655 -2.565 RESID 30 (K): H 8.004 8.004 8.646 -0.642 RESID 31 (F): N 116.963 116.963 118.734 -1.771 RESID 31 (F): HA 4.477 4.477 4.479 -0.002 RESID 31 (F): C 173.518 173.518 177.296 -3.778 RESID 31 (F): CA 54.044 54.044 58.042 -3.998 RESID 31 (F): CB 37.643 37.643 40.730 -3.087 RESID 31 (F): H 6.424 6.424 7.818 -1.394 RESID 32 (D): N 121.612 121.612 121.796 -0.184 RESID 32 (D): HA 4.136 4.136 4.353 -0.217 RESID 32 (D): C 173.688 173.688 176.790 -3.102 RESID 32 (D): CA 54.793 54.793 56.382 -1.589 RESID 32 (D): CB 37.892 37.892 40.705 -2.813 RESID 32 (D): H 8.800 8.800 8.811 -0.011 RESID 33 (N): N 113.168 113.168 116.795 -3.627 RESID 33 (N): HA 4.563 4.563 4.660 -0.097 RESID 33 (N): C 172.656 172.656 175.053 -2.397 RESID 33 (N): CA 51.362 51.362 54.231 -2.869 RESID 33 (N): CB 34.754 34.754 39.006 -4.252 RESID 33 (N): H 8.455 8.455 8.466 -0.011 RESID 34 (K): N 117.622 117.622 117.614 0.008 RESID 34 (K): HA 4.864 4.864 4.514 0.350 RESID 34 (K): C 171.666 171.666 173.804 -2.138 RESID 34 (K): CA 52.148 52.148 56.326 -4.178 RESID 34 (K): CB 32.813 32.813 35.079 -2.266 RESID 34 (K): H 7.676 7.676 7.802 -0.126 RESID 35 (K): N 116.880 116.880 119.069 -2.189 RESID 35 (K): HA 4.499 4.499 4.865 -0.366 RESID 35 (K): C 172.133 172.133 174.435 -2.302 RESID 35 (K): CA 52.155 52.155 54.866 -2.711 RESID 35 (K): CB 30.775 30.775 35.544 -4.769 RESID 35 (K): H 6.927 6.927 7.912 -0.985 RESID 36 (C): N 117.678 117.678 119.659 -1.981 RESID 36 (C): HA 4.687 4.687 4.899 -0.211 RESID 36 (C): C 174.909 174.909 176.573 -1.664 RESID 36 (C): CA 53.356 53.356 58.863 -5.507 RESID 36 (C): CB 38.703 38.703 26.500 12.204 RESID 36 (C): H 8.572 8.572 8.847 -0.275 RESID 37 (T): N 121.872 121.872 118.009 3.863 RESID 37 (T): HA 4.219 4.219 4.313 -0.094 RESID 37 (T): C 172.565 172.565 174.202 -1.637 RESID 37 (T): CA 60.478 60.478 63.012 -2.534 RESID 37 (T): CB 68.235 68.235 69.593 -1.358 RESID 37 (T): H 10.105 10.105 8.403 1.702 RESID 38 (K): N 122.020 122.020 121.663 0.357 RESID 38 (K): HA 4.155 4.155 4.471 -0.316 RESID 38 (K): C 170.713 170.713 174.989 -4.276 RESID 38 (K): CA 53.865 53.865 54.891 -1.026 RESID 38 (K): CB 32.499 32.499 34.970 -2.471 RESID 38 (K): H 7.258 7.258 7.737 -0.479 RESID 39 (D): N 124.776 124.776 123.023 1.753 RESID 39 (D): HA 4.577 4.577 4.643 -0.066 RESID 39 (D): C 175.068 175.068 176.622 -1.554 RESID 39 (D): CA 54.033 54.033 55.568 -1.534 RESID 39 (D): CB 37.454 37.454 41.716 -4.262 RESID 39 (D): H 8.783 8.783 8.559 0.224 RESID 40 (N): N 114.764 114.764 117.250 -2.486 RESID 40 (N): HA 4.262 4.262 4.300 -0.038 RESID 40 (N): C 171.530 171.530 174.440 -2.910 RESID 40 (N): CA 52.975 52.975 54.326 -1.351 RESID 40 (N): CB 34.180 34.180 38.118 -3.938 RESID 40 (N): H 9.467 9.467 8.377 1.090 RESID 41 (N): N 120.183 120.183 116.238 3.945 RESID 41 (N): HA 4.675 4.675 4.521 0.154 RESID 41 (N): C 171.964 171.964 174.947 -2.983 RESID 41 (N): CA 49.368 49.368 54.423 -5.055 RESID 41 (N): CB 36.398 36.398 39.526 -3.128 RESID 41 (N): H 7.729 7.729 7.924 -0.195 RESID 42 (K): N 119.700 119.700 118.222 1.478 RESID 42 (K): HA 4.355 4.355 4.998 -0.643 RESID 42 (K): CA 54.550 54.550 54.958 -0.408 RESID 42 (K): CB 30.627 30.627 35.386 -4.759 RESID 42 (K): H 8.496 8.496 8.133 0.363 RESID 43 (C): N 113.920 113.920 120.325 -6.405 RESID 43 (C): HA 5.344 5.344 5.576 -0.232 RESID 43 (C): C 169.725 169.725 173.233 -3.508 RESID 43 (C): CA 50.891 50.891 55.816 -4.925 RESID 43 (C): H 7.542 7.542 9.381 -1.839 RESID 44 (T): N 113.141 113.141 114.055 -0.914 RESID 44 (T): HA 5.229 5.229 5.202 0.027 RESID 44 (T): C 169.993 169.993 173.421 -3.428 RESID 44 (T): CA 57.308 57.308 60.750 -3.442 RESID 44 (T): CB 69.607 69.607 71.694 -2.087 RESID 44 (T): H 8.987 8.987 8.866 0.121 RESID 45 (V): N 121.909 121.909 122.070 -0.161 RESID 45 (V): HA 4.487 4.487 4.530 -0.043 RESID 45 (V): C 171.182 171.182 173.498 -2.316 RESID 45 (V): CA 58.069 58.069 61.492 -3.423 RESID 45 (V): CB 33.384 33.384 35.056 -1.672 RESID 45 (V): H 8.571 8.571 8.099 0.472 RESID 46 (D): N 126.446 126.446 125.557 0.889 RESID 46 (D): HA 5.327 5.327 5.492 -0.165 RESID 46 (D): C 175.630 175.630 176.655 -1.025 RESID 46 (D): CA 49.255 49.255 51.888 -2.633 RESID 46 (D): CB 40.051 40.051 45.004 -4.953 RESID 46 (D): H 8.566 8.566 8.208 0.358 RESID 47 (T): N 114.273 114.273 120.273 -6.000 RESID 47 (T): HA 4.185 4.185 4.393 -0.208 RESID 47 (T): C 173.322 173.322 175.497 -2.175 RESID 47 (T): CA 60.559 60.559 63.954 -3.395 RESID 47 (T): CB 66.582 66.582 69.096 -2.514 RESID 47 (T): H 9.087 9.087 8.847 0.240 RESID 48 (Y): N 123.848 123.848 121.456 2.392 RESID 48 (Y): HA 4.393 4.393 4.465 -0.072 RESID 48 (Y): C 173.776 173.776 176.845 -3.069 RESID 48 (Y): CA 57.619 57.619 60.751 -3.132 RESID 48 (Y): CB 35.817 35.817 39.041 -3.224 RESID 48 (Y): H 8.818 8.818 8.858 -0.040 RESID 49 (N): N 113.642 113.642 114.658 -1.016 RESID 49 (N): HA 4.465 4.465 4.753 -0.288 RESID 49 (N): C 172.356 172.356 174.858 -2.502 RESID 49 (N): CA 49.231 49.231 53.173 -3.942 RESID 49 (N): CB 34.484 34.484 38.895 -4.411 RESID 49 (N): H 7.460 7.460 8.118 -0.658 RESID 50 (N): N 117.167 117.167 117.436 -0.269 RESID 50 (N): HA 4.190 4.190 4.468 -0.278 RESID 50 (N): C 170.581 170.581 173.493 -2.912 RESID 50 (N): CA 51.663 51.663 54.324 -2.661 RESID 50 (N): CB 34.202 34.202 37.191 -2.989 RESID 50 (N): H 7.886 7.886 7.978 -0.092 RESID 51 (A): N 121.083 121.083 120.497 0.586 RESID 51 (A): HA 4.432 4.432 4.472 -0.040 RESID 51 (A): C 174.002 174.002 175.795 -1.793 RESID 51 (A): CA 49.603 49.603 51.507 -1.903 RESID 51 (A): CB 17.688 17.688 20.306 -2.618 RESID 51 (A): H 7.843 7.843 7.609 0.234 RESID 52 (V): N 125.592 125.592 123.589 2.003 RESID 52 (V): HA 4.899 4.899 5.116 -0.217 RESID 52 (V): C 171.449 171.449 174.355 -2.906 RESID 52 (V): CA 57.894 57.894 60.235 -2.341 RESID 52 (V): CB 32.369 32.369 34.737 -2.368 RESID 52 (V): H 8.241 8.241 8.428 -0.187 RESID 53 (D): N 125.731 125.731 128.095 -2.364 RESID 53 (D): HA 4.923 4.923 4.900 0.023 RESID 53 (D): C 172.314 172.314 174.115 -1.801 RESID 53 (D): CA 50.331 50.331 53.806 -3.475 RESID 53 (D): CB 40.762 40.762 44.936 -4.174 RESID 53 (D): H 8.613 8.613 8.568 0.045 RESID 54 (C): N 122.864 122.864 125.583 -2.719 RESID 54 (C): HA 4.634 4.634 4.640 -0.006 RESID 54 (C): C 167.690 167.690 173.885 -6.195 RESID 54 (C): CA 51.047 51.047 58.302 -7.255 RESID 54 (C): CB 41.549 41.549 26.860 14.688 RESID 54 (C): H 8.627 8.627 8.978 -0.351 N HA C CA CB H RESID 3 (Y): -3.630 0.034 -2.800 -3.058 -0.626 0.841 RESID 4 (T): -2.831 0.304 -2.515 -2.340 -1.866 0.203 RESID 5 (G): 3.422 ----- -0.489 -2.695 ----- 1.087 RESID 6 (K): 1.285 0.078 -1.747 -3.138 -0.977 0.247 RESID 7 (C): 3.073 0.649 -4.048 -5.291 11.287 1.585 RESID 8 (T): 0.597 -0.030 -3.292 -3.005 -2.877 0.638 RESID 9 (K): 3.482 -0.806 -0.842 -0.990 -1.264 -0.018 RESID 10 (S): 1.030 ----- 0.542 -1.512 ----- 1.221 RESID 11 (K): -3.485 -0.164 -3.637 -2.696 -2.372 -1.045 RESID 12 (N): 2.481 0.052 -1.919 -3.507 -2.744 -0.410 RESID 13 (E): -2.574 0.109 -3.811 -2.772 0.684 -0.627 RESID 14 (C): -1.572 -0.345 -4.500 -6.347 9.234 0.520 RESID 15 (K): -12.931 -0.292 -1.919 -3.776 -3.449 -0.028 RESID 16 (Y): 4.344 -0.158 -4.387 -3.079 -3.366 -0.280 RESID 17 (K): -0.928 -0.220 -2.903 -3.284 -3.325 -0.349 RESID 18 (N): -0.627 0.170 -2.242 -4.421 -4.117 -0.191 RESID 19 (D): -3.514 -0.201 -3.165 -2.534 -3.375 -0.387 RESID 20 (A): 0.636 0.168 -3.537 -3.651 -3.285 -1.026 RESID 21 (G): 20.916 ----- -2.783 -2.251 ----- 0.191 RESID 22 (K): -1.666 0.076 -1.772 -4.693 -2.102 -0.120 RESID 23 (D): 4.046 -0.173 -3.574 -1.149 -2.645 0.218 RESID 24 (T): 3.573 -0.475 -5.183 -2.109 -3.570 0.095 RESID 25 (F): -1.352 -0.115 -1.289 -1.845 -2.031 0.540 RESID 26 (I): -0.715 0.101 -4.018 -2.256 -3.337 0.137 RESID 27 (K): 2.094 -0.122 -0.991 -1.009 -2.692 0.024 RESID 28 (C): -3.666 -0.360 -3.873 -4.768 10.050 -0.177 RESID 30 (K): -3.445 -0.410 -2.113 -2.323 -2.565 -0.642 RESID 31 (F): -1.771 -0.002 -3.778 -3.998 -3.087 -1.394 RESID 32 (D): -0.184 -0.217 -3.102 -1.589 -2.813 -0.011 RESID 33 (N): -3.627 -0.097 -2.397 -2.869 -4.252 -0.011 RESID 34 (K): 0.008 0.350 -2.138 -4.178 -2.266 -0.126 RESID 35 (K): -2.189 -0.366 -2.302 -2.711 -4.769 -0.985 RESID 36 (C): -1.981 -0.211 -1.664 -5.507 12.204 -0.275 RESID 37 (T): 3.863 -0.094 -1.637 -2.534 -1.358 1.702 RESID 38 (K): 0.357 -0.316 -4.276 -1.026 -2.471 -0.479 RESID 39 (D): 1.753 -0.066 -1.554 -1.534 -4.262 0.224 RESID 40 (N): -2.486 -0.038 -2.910 -1.351 -3.938 1.090 RESID 41 (N): 3.945 0.154 -2.983 -5.055 -3.128 -0.195 RESID 42 (K): 1.478 -0.643 ----- -0.408 -4.759 0.363 RESID 43 (C): -6.405 -0.232 -3.508 -4.925 ----- -1.839 RESID 44 (T): -0.914 0.027 -3.428 -3.442 -2.087 0.121 RESID 45 (V): -0.161 -0.043 -2.316 -3.423 -1.672 0.472 RESID 46 (D): 0.889 -0.165 -1.025 -2.633 -4.953 0.358 RESID 47 (T): -6.000 -0.208 -2.175 -3.395 -2.514 0.240 RESID 48 (Y): 2.392 -0.072 -3.069 -3.132 -3.224 -0.040 RESID 49 (N): -1.016 -0.288 -2.502 -3.942 -4.411 -0.658 RESID 50 (N): -0.269 -0.278 -2.912 -2.661 -2.989 -0.092 RESID 51 (A): 0.586 -0.040 -1.793 -1.903 -2.618 0.234 RESID 52 (V): 2.003 -0.217 -2.906 -2.341 -2.368 -0.187 RESID 53 (D): -2.364 0.023 -1.801 -3.475 -4.174 0.045 RESID 54 (C): -2.719 -0.006 -6.195 -7.255 14.688 -0.351 DATA CS_STAT_INFO N RMS: 4.289 ppm Count: 52 Average Difference: 0.132 +/- 4.328 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 53 Average Difference: 0.091 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 2.957 ppm Count: 51 Average Difference: 2.695 +/- 1.228 ppm DATA CS_STAT_INFO CA RMS: 3.360 ppm Count: 52 Average Difference: 3.060 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 4.739 ppm Count: 48 Average Difference: 1.321 +/- 4.600 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 52 Average Difference: -0.020 +/- 0.671 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 118.142 1.661 RESID 2 (K): HA 5.249 5.249 5.197 0.052 RESID 2 (K): C 172.912 172.912 175.358 -2.446 RESID 2 (K): CA 52.189 52.189 54.541 -2.353 RESID 2 (K): CB 31.708 31.708 34.774 -3.066 RESID 2 (K): H 8.180 8.180 7.456 0.724 RESID 3 (Y): N 122.744 122.744 120.102 2.642 RESID 3 (Y): HA 4.796 4.796 4.779 0.017 RESID 3 (Y): C 172.523 172.523 175.177 -2.654 RESID 3 (Y): CA 53.741 53.741 57.116 -3.375 RESID 3 (Y): CB 39.690 39.690 40.828 -1.138 RESID 3 (Y): H 8.951 8.951 8.880 0.071 RESID 4 (T): N 117.010 117.010 120.035 -3.025 RESID 4 (T): HA 5.012 5.012 4.641 0.371 RESID 4 (T): C 171.489 171.489 174.269 -2.780 RESID 4 (T): CA 58.808 58.808 61.779 -2.971 RESID 4 (T): CB 67.837 67.837 69.750 -1.913 RESID 4 (T): H 8.870 8.870 8.610 0.260 RESID 5 (G): N 115.340 115.340 112.884 2.456 RESID 5 (G): C 171.505 171.505 172.124 -0.619 RESID 5 (G): CA 42.066 42.066 44.513 -2.447 RESID 5 (G): H 9.116 9.116 7.876 1.240 RESID 6 (K): N 121.120 121.120 119.282 1.838 RESID 6 (K): HA 5.389 5.389 5.268 0.121 RESID 6 (K): C 174.162 174.162 175.741 -1.579 RESID 6 (K): CA 51.644 51.644 54.848 -3.204 RESID 6 (K): CB 34.997 34.997 36.255 -1.258 RESID 6 (K): H 8.408 8.408 8.164 0.244 RESID 7 (C): N 122.530 122.530 118.741 3.789 RESID 7 (C): HA 6.332 6.332 5.658 0.674 RESID 7 (C): C 169.635 169.635 173.731 -4.096 RESID 7 (C): CA 50.410 50.410 55.522 -5.112 RESID 7 (C): CB 42.645 42.645 31.346 11.299 RESID 7 (C): H 9.795 9.795 8.687 1.108 RESID 8 (T): N 112.909 112.909 113.102 -0.193 RESID 8 (T): HA 4.690 4.690 4.725 -0.035 RESID 8 (T): C 172.048 172.048 174.893 -2.845 RESID 8 (T): CA 57.291 57.291 60.177 -2.886 RESID 8 (T): CB 68.608 68.608 71.474 -2.865 RESID 8 (T): H 8.630 8.630 8.056 0.574 RESID 9 (K): N 127.151 127.151 124.377 2.774 RESID 9 (K): HA 3.558 3.558 4.115 -0.557 RESID 9 (K): C 176.697 176.697 176.556 0.141 RESID 9 (K): CA 57.196 57.196 58.298 -1.102 RESID 9 (K): CB 31.079 31.079 32.324 -1.244 RESID 9 (K): H 8.916 8.916 8.703 0.213 RESID 10 (S): N 116.323 116.323 114.525 1.798 RESID 10 (S): C 176.174 176.174 175.398 0.776 RESID 10 (S): CA 59.045 59.045 60.409 -1.364 RESID 10 (S): H 9.391 9.391 8.060 1.331 RESID 11 (K): N 116.908 116.908 120.665 -3.757 RESID 11 (K): HA 4.151 4.151 4.323 -0.172 RESID 11 (K): C 173.027 173.027 176.566 -3.539 RESID 11 (K): CA 53.362 53.362 55.880 -2.518 RESID 11 (K): CB 30.550 30.550 32.607 -2.057 RESID 11 (K): H 7.079 7.079 7.972 -0.893 RESID 12 (N): N 120.313 120.313 117.598 2.715 RESID 12 (N): HA 4.585 4.585 4.506 0.079 RESID 12 (N): C 171.411 171.411 173.346 -1.935 RESID 12 (N): CA 50.874 50.874 54.371 -3.497 RESID 12 (N): CB 34.483 34.483 37.335 -2.852 RESID 12 (N): H 7.589 7.589 7.988 -0.399 RESID 13 (E): N 114.653 114.653 117.281 -2.628 RESID 13 (E): HA 4.874 4.874 4.743 0.131 RESID 13 (E): C 170.929 170.929 174.574 -3.645 RESID 13 (E): CA 52.029 52.029 54.813 -2.784 RESID 13 (E): CB 33.773 33.773 33.105 0.668 RESID 13 (E): H 7.237 7.237 7.841 -0.604 RESID 14 (C): N 123.273 123.273 124.399 -1.126 RESID 14 (C): HA 4.632 4.632 5.016 -0.384 RESID 14 (C): C 168.900 168.900 173.376 -4.476 RESID 14 (C): CA 51.114 51.114 57.166 -6.052 RESID 14 (C): CB 39.542 39.542 30.520 9.022 RESID 14 (C): H 9.637 9.637 9.047 0.590 RESID 15 (K): N 111.712 111.712 124.641 -12.929 RESID 15 (K): HA 4.928 4.928 4.864 0.064 RESID 15 (K): C 172.655 172.655 174.431 -1.776 RESID 15 (K): CA 51.435 51.435 55.497 -4.062 RESID 15 (K): CB 31.472 31.472 35.325 -3.853 RESID 15 (K): H 8.620 8.620 8.629 -0.009 RESID 16 (Y): N 126.641 126.641 122.275 4.366 RESID 16 (Y): HA 4.905 4.905 5.014 -0.109 RESID 16 (Y): C 168.924 168.924 173.157 -4.233 RESID 16 (Y): CA 52.093 52.093 55.635 -3.542 RESID 16 (Y): CB 38.479 38.479 41.564 -3.085 RESID 16 (Y): H 8.993 8.993 8.885 0.108 RESID 17 (K): N 120.730 120.730 121.683 -0.953 RESID 17 (K): HA 4.414 4.414 4.983 -0.569 RESID 17 (K): C 173.386 173.386 176.140 -2.754 RESID 17 (K): CA 51.694 51.694 54.790 -3.096 RESID 17 (K): CB 30.894 30.894 34.693 -3.799 RESID 17 (K): H 8.414 8.414 8.797 -0.383 RESID 18 (N): N 122.104 122.104 122.642 -0.538 RESID 18 (N): HA 4.096 4.096 4.517 -0.421 RESID 18 (N): C 173.990 173.990 177.129 -3.139 RESID 18 (N): CA 48.158 48.158 52.018 -3.860 RESID 18 (N): CB 35.143 35.143 39.162 -4.019 RESID 18 (N): H 7.729 7.729 8.069 -0.340 RESID 19 (D): N 117.316 117.316 118.926 -1.610 RESID 19 (D): HA 4.373 4.373 4.443 -0.070 RESID 19 (D): C 173.929 173.929 176.697 -2.768 RESID 19 (D): CA 54.265 54.265 57.141 -2.876 RESID 19 (D): CB 37.359 37.359 39.874 -2.515 RESID 19 (D): H 8.231 8.231 9.069 -0.838 RESID 20 (A): N 120.814 120.814 121.950 -1.136 RESID 20 (A): HA 4.395 4.395 4.269 0.126 RESID 20 (A): C 174.854 174.854 178.246 -3.392 RESID 20 (A): CA 48.765 48.765 52.380 -3.615 RESID 20 (A): CB 16.013 16.013 19.073 -3.060 RESID 20 (A): H 7.413 7.413 7.914 -0.501 RESID 21 (G): N 126.585 126.585 106.395 20.190 RESID 21 (G): C 171.015 171.015 174.552 -3.537 RESID 21 (G): CA 42.827 42.827 45.070 -2.243 RESID 21 (G): H 8.162 8.162 8.294 -0.132 RESID 22 (K): N 120.322 120.322 121.481 -1.159 RESID 22 (K): HA 4.317 4.317 4.196 0.121 RESID 22 (K): C 174.076 174.076 174.901 -0.825 RESID 22 (K): CA 51.436 51.436 56.220 -4.784 RESID 22 (K): CB 30.576 30.576 33.461 -2.885 RESID 22 (K): H 7.676 7.676 7.633 0.043 RESID 23 (D): N 126.455 126.455 121.379 5.076 RESID 23 (D): HA 4.262 4.262 4.604 -0.342 RESID 23 (D): C 172.391 172.391 175.804 -3.413 RESID 23 (D): CA 52.973 52.973 54.980 -2.007 RESID 23 (D): CB 38.123 38.123 41.608 -3.486 RESID 23 (D): H 8.619 8.619 8.515 0.104 RESID 24 (T): N 122.762 122.762 121.636 1.126 RESID 24 (T): HA 4.009 4.009 4.383 -0.374 RESID 24 (T): C 167.562 167.562 172.998 -5.436 RESID 24 (T): CA 59.223 59.223 61.135 -1.912 RESID 24 (T): CB 67.985 67.985 69.272 -1.286 RESID 24 (T): H 8.773 8.773 8.771 0.002 RESID 25 (F): N 122.224 122.224 124.490 -2.266 RESID 25 (F): HA 5.382 5.382 5.315 0.067 RESID 25 (F): C 172.781 172.781 173.930 -1.149 RESID 25 (F): CA 53.597 53.597 55.367 -1.770 RESID 25 (F): CB 39.245 39.245 41.393 -2.148 RESID 25 (F): H 8.314 8.314 7.835 0.479 RESID 26 (I): N 123.050 123.050 123.048 0.002 RESID 26 (I): HA 4.616 4.616 4.600 0.016 RESID 26 (I): C 170.373 170.373 174.037 -3.664 RESID 26 (I): CA 56.844 56.844 59.299 -2.455 RESID 26 (I): CB 39.475 39.475 42.399 -2.924 RESID 26 (I): H 9.093 9.093 8.920 0.173 RESID 27 (K): N 126.928 126.928 126.005 0.923 RESID 27 (K): HA 4.191 4.191 4.358 -0.167 RESID 27 (K): C 174.551 174.551 175.776 -1.225 RESID 27 (K): CA 55.166 55.166 56.718 -1.552 RESID 27 (K): CB 29.580 29.580 32.763 -3.183 RESID 27 (K): H 8.309 8.309 8.427 -0.118 RESID 28 (C): N 119.357 119.357 124.074 -4.717 RESID 28 (C): HA 4.572 4.572 4.986 -0.414 RESID 28 (C): C 169.287 169.287 173.013 -3.726 RESID 28 (C): CA 52.541 52.541 57.322 -4.781 RESID 28 (C): CB 38.587 38.587 28.890 9.697 RESID 28 (C): H 8.414 8.414 8.513 -0.099 RESID 30 (K): N 116.481 116.481 118.914 -2.433 RESID 30 (K): HA 3.956 3.956 4.345 -0.389 RESID 30 (K): C 173.819 173.819 176.356 -2.537 RESID 30 (K): CA 53.497 53.497 56.417 -2.920 RESID 30 (K): CB 30.090 30.090 32.510 -2.420 RESID 30 (K): H 8.004 8.004 8.650 -0.646 RESID 31 (F): N 116.963 116.963 119.144 -2.181 RESID 31 (F): HA 4.477 4.477 4.548 -0.071 RESID 31 (F): C 173.518 173.518 176.839 -3.321 RESID 31 (F): CA 54.044 54.044 57.607 -3.563 RESID 31 (F): CB 37.643 37.643 40.229 -2.586 RESID 31 (F): H 6.424 6.424 7.886 -1.462 RESID 32 (D): N 121.612 121.612 120.400 1.212 RESID 32 (D): HA 4.136 4.136 4.476 -0.340 RESID 32 (D): C 173.688 173.688 177.665 -3.977 RESID 32 (D): CA 54.793 54.793 56.963 -2.170 RESID 32 (D): CB 37.892 37.892 40.720 -2.828 RESID 32 (D): H 8.800 8.800 8.703 0.097 RESID 33 (N): N 113.168 113.168 117.071 -3.903 RESID 33 (N): HA 4.563 4.563 4.606 -0.043 RESID 33 (N): C 172.656 172.656 175.388 -2.732 RESID 33 (N): CA 51.362 51.362 54.495 -3.133 RESID 33 (N): CB 34.754 34.754 38.593 -3.839 RESID 33 (N): H 8.455 8.455 8.793 -0.338 RESID 34 (K): N 117.622 117.622 118.863 -1.241 RESID 34 (K): HA 4.864 4.864 4.527 0.337 RESID 34 (K): C 171.666 171.666 173.918 -2.252 RESID 34 (K): CA 52.148 52.148 56.427 -4.279 RESID 34 (K): CB 32.813 32.813 35.547 -2.735 RESID 34 (K): H 7.676 7.676 7.560 0.116 RESID 35 (K): N 116.880 116.880 118.371 -1.491 RESID 35 (K): HA 4.499 4.499 4.678 -0.179 RESID 35 (K): C 172.133 172.133 173.845 -1.712 RESID 35 (K): CA 52.155 52.155 55.017 -2.862 RESID 35 (K): CB 30.775 30.775 35.554 -4.779 RESID 35 (K): H 6.927 6.927 7.784 -0.857 RESID 36 (C): N 117.678 117.678 119.098 -1.420 RESID 36 (C): HA 4.687 4.687 4.737 -0.050 RESID 36 (C): C 174.909 174.909 175.584 -0.675 RESID 36 (C): CA 53.356 53.356 58.718 -5.362 RESID 36 (C): CB 38.703 38.703 27.877 10.826 RESID 36 (C): H 8.572 8.572 8.809 -0.237 RESID 37 (T): N 121.872 121.872 118.882 2.990 RESID 37 (T): HA 4.219 4.219 4.376 -0.157 RESID 37 (T): C 172.565 172.565 173.935 -1.370 RESID 37 (T): CA 60.478 60.478 62.887 -2.409 RESID 37 (T): CB 68.235 68.235 69.024 -0.789 RESID 37 (T): H 10.105 10.105 8.698 1.407 RESID 38 (K): N 122.020 122.020 120.464 1.556 RESID 38 (K): HA 4.155 4.155 4.534 -0.379 RESID 38 (K): C 170.713 170.713 174.393 -3.680 RESID 38 (K): CA 53.865 53.865 54.772 -0.907 RESID 38 (K): CB 32.499 32.499 36.028 -3.529 RESID 38 (K): H 7.258 7.258 7.589 -0.331 RESID 39 (D): N 124.776 124.776 121.083 3.693 RESID 39 (D): HA 4.577 4.577 4.626 -0.049 RESID 39 (D): C 175.068 175.068 176.448 -1.380 RESID 39 (D): CA 54.033 54.033 54.118 -0.085 RESID 39 (D): CB 37.454 37.454 41.132 -3.678 RESID 39 (D): H 8.783 8.783 8.496 0.287 RESID 40 (N): N 114.764 114.764 113.119 1.645 RESID 40 (N): HA 4.262 4.262 4.166 0.096 RESID 40 (N): C 171.530 171.530 175.106 -3.576 RESID 40 (N): CA 52.975 52.975 54.204 -1.229 RESID 40 (N): CB 34.180 34.180 37.217 -3.037 RESID 40 (N): H 9.467 9.467 8.548 0.919 RESID 41 (N): N 120.183 120.183 118.618 1.565 RESID 41 (N): HA 4.675 4.675 4.529 0.146 RESID 41 (N): C 171.964 171.964 174.947 -2.983 RESID 41 (N): CA 49.368 49.368 54.512 -5.144 RESID 41 (N): CB 36.398 36.398 39.837 -3.438 RESID 41 (N): H 7.729 7.729 8.135 -0.406 RESID 42 (K): N 119.700 119.700 117.806 1.894 RESID 42 (K): HA 4.355 4.355 5.161 -0.806 RESID 42 (K): CA 54.550 54.550 55.150 -0.600 RESID 42 (K): CB 30.627 30.627 36.051 -5.424 RESID 42 (K): H 8.496 8.496 8.208 0.288 RESID 43 (C): N 113.920 113.920 117.973 -4.053 RESID 43 (C): HA 5.344 5.344 5.551 -0.207 RESID 43 (C): C 169.725 169.725 174.072 -4.347 RESID 43 (C): CA 50.891 50.891 57.119 -6.228 RESID 43 (C): H 7.542 7.542 9.192 -1.650 RESID 44 (T): N 113.141 113.141 115.132 -1.991 RESID 44 (T): HA 5.229 5.229 5.101 0.129 RESID 44 (T): C 169.993 169.993 173.048 -3.055 RESID 44 (T): CA 57.308 57.308 61.259 -3.951 RESID 44 (T): CB 69.607 69.607 71.567 -1.960 RESID 44 (T): H 8.987 8.987 8.863 0.124 RESID 45 (V): N 121.909 121.909 123.079 -1.170 RESID 45 (V): HA 4.487 4.487 4.913 -0.426 RESID 45 (V): C 171.182 171.182 173.910 -2.728 RESID 45 (V): CA 58.069 58.069 60.744 -2.675 RESID 45 (V): CB 33.384 33.384 34.491 -1.107 RESID 45 (V): H 8.571 8.571 8.237 0.334 RESID 46 (D): N 126.446 126.446 126.718 -0.272 RESID 46 (D): HA 5.327 5.327 5.417 -0.090 RESID 46 (D): C 175.630 175.630 176.767 -1.137 RESID 46 (D): CA 49.255 49.255 52.637 -3.382 RESID 46 (D): CB 40.051 40.051 45.096 -5.045 RESID 46 (D): H 8.566 8.566 8.576 -0.010 RESID 47 (T): N 114.273 114.273 119.828 -5.555 RESID 47 (T): HA 4.185 4.185 4.412 -0.227 RESID 47 (T): C 173.322 173.322 175.340 -2.018 RESID 47 (T): CA 60.559 60.559 64.347 -3.788 RESID 47 (T): CB 66.582 66.582 69.185 -2.603 RESID 47 (T): H 9.087 9.087 8.369 0.718 RESID 48 (Y): N 123.848 123.848 121.477 2.371 RESID 48 (Y): HA 4.393 4.393 4.360 0.033 RESID 48 (Y): C 173.776 173.776 176.360 -2.584 RESID 48 (Y): CA 57.619 57.619 60.900 -3.281 RESID 48 (Y): CB 35.817 35.817 38.999 -3.182 RESID 48 (Y): H 8.818 8.818 8.220 0.598 RESID 49 (N): N 113.642 113.642 114.227 -0.585 RESID 49 (N): HA 4.465 4.465 4.677 -0.212 RESID 49 (N): C 172.356 172.356 174.741 -2.385 RESID 49 (N): CA 49.231 49.231 52.816 -3.585 RESID 49 (N): CB 34.484 34.484 38.607 -4.123 RESID 49 (N): H 7.460 7.460 8.203 -0.743 RESID 50 (N): N 117.167 117.167 117.400 -0.233 RESID 50 (N): HA 4.190 4.190 4.434 -0.244 RESID 50 (N): C 170.581 170.581 173.378 -2.797 RESID 50 (N): CA 51.663 51.663 54.277 -2.614 RESID 50 (N): CB 34.202 34.202 37.292 -3.090 RESID 50 (N): H 7.886 7.886 8.090 -0.204 RESID 51 (A): N 121.083 121.083 120.748 0.335 RESID 51 (A): HA 4.432 4.432 4.544 -0.112 RESID 51 (A): C 174.002 174.002 175.698 -1.696 RESID 51 (A): CA 49.603 49.603 51.654 -2.051 RESID 51 (A): CB 17.688 17.688 21.376 -3.688 RESID 51 (A): H 7.843 7.843 7.422 0.421 RESID 52 (V): N 125.592 125.592 121.274 4.318 RESID 52 (V): HA 4.899 4.899 5.104 -0.205 RESID 52 (V): C 171.449 171.449 175.033 -3.584 RESID 52 (V): CA 57.894 57.894 60.891 -2.997 RESID 52 (V): CB 32.369 32.369 35.027 -2.658 RESID 52 (V): H 8.241 8.241 8.321 -0.080 RESID 53 (D): N 125.731 125.731 127.767 -2.036 RESID 53 (D): HA 4.923 4.923 4.954 -0.031 RESID 53 (D): C 172.314 172.314 174.547 -2.233 RESID 53 (D): CA 50.331 50.331 53.309 -2.978 RESID 53 (D): CB 40.762 40.762 44.254 -3.492 RESID 53 (D): H 8.613 8.613 8.939 -0.326 RESID 54 (C): N 122.864 122.864 121.339 1.525 RESID 54 (C): HA 4.634 4.634 4.967 -0.333 RESID 54 (C): C 167.690 167.690 173.996 -6.306 RESID 54 (C): CA 51.047 51.047 55.794 -4.747 RESID 54 (C): CB 41.549 41.549 31.179 10.370 RESID 54 (C): H 8.627 8.627 8.767 -0.140 N HA C CA CB H RESID 3 (Y): 2.642 0.017 -2.654 -3.375 -1.138 0.071 RESID 4 (T): -3.025 0.371 -2.780 -2.971 -1.913 0.260 RESID 5 (G): 2.456 ----- -0.619 -2.447 ----- 1.240 RESID 6 (K): 1.838 0.121 -1.579 -3.204 -1.258 0.244 RESID 7 (C): 3.789 0.674 -4.096 -5.112 11.299 1.108 RESID 8 (T): -0.193 -0.035 -2.845 -2.886 -2.865 0.574 RESID 9 (K): 2.774 -0.557 0.141 -1.102 -1.244 0.213 RESID 10 (S): 1.798 ----- 0.776 -1.364 ----- 1.331 RESID 11 (K): -3.757 -0.172 -3.539 -2.518 -2.057 -0.893 RESID 12 (N): 2.715 0.079 -1.935 -3.497 -2.852 -0.399 RESID 13 (E): -2.628 0.131 -3.645 -2.784 0.668 -0.604 RESID 14 (C): -1.126 -0.384 -4.476 -6.052 9.022 0.590 RESID 15 (K): -12.929 0.064 -1.776 -4.062 -3.853 -0.009 RESID 16 (Y): 4.366 -0.109 -4.233 -3.542 -3.085 0.108 RESID 17 (K): -0.953 -0.569 -2.754 -3.096 -3.799 -0.383 RESID 18 (N): -0.538 -0.421 -3.139 -3.860 -4.019 -0.340 RESID 19 (D): -1.610 -0.070 -2.768 -2.876 -2.515 -0.838 RESID 20 (A): -1.136 0.126 -3.392 -3.615 -3.060 -0.501 RESID 21 (G): 20.190 ----- -3.537 -2.243 ----- -0.132 RESID 22 (K): -1.159 0.121 -0.825 -4.784 -2.885 0.043 RESID 23 (D): 5.076 -0.342 -3.413 -2.007 -3.486 0.104 RESID 24 (T): 1.126 -0.374 -5.436 -1.912 -1.286 0.002 RESID 25 (F): -2.266 0.067 -1.149 -1.770 -2.148 0.479 RESID 26 (I): 0.002 0.016 -3.664 -2.455 -2.924 0.173 RESID 27 (K): 0.923 -0.167 -1.225 -1.552 -3.183 -0.118 RESID 28 (C): -4.717 -0.414 -3.726 -4.781 9.697 -0.099 RESID 30 (K): -2.433 -0.389 -2.537 -2.920 -2.420 -0.646 RESID 31 (F): -2.181 -0.071 -3.321 -3.563 -2.586 -1.462 RESID 32 (D): 1.212 -0.340 -3.977 -2.170 -2.828 0.097 RESID 33 (N): -3.903 -0.043 -2.732 -3.133 -3.839 -0.338 RESID 34 (K): -1.241 0.337 -2.252 -4.279 -2.735 0.116 RESID 35 (K): -1.491 -0.179 -1.712 -2.862 -4.779 -0.857 RESID 36 (C): -1.420 -0.050 -0.675 -5.362 10.826 -0.237 RESID 37 (T): 2.990 -0.157 -1.370 -2.409 -0.789 1.407 RESID 38 (K): 1.556 -0.379 -3.680 -0.907 -3.529 -0.331 RESID 39 (D): 3.693 -0.049 -1.380 -0.085 -3.678 0.287 RESID 40 (N): 1.645 0.096 -3.576 -1.229 -3.037 0.919 RESID 41 (N): 1.565 0.146 -2.983 -5.144 -3.438 -0.406 RESID 42 (K): 1.894 -0.806 ----- -0.600 -5.424 0.288 RESID 43 (C): -4.053 -0.207 -4.347 -6.228 ----- -1.650 RESID 44 (T): -1.991 0.129 -3.055 -3.951 -1.960 0.124 RESID 45 (V): -1.170 -0.426 -2.728 -2.675 -1.107 0.334 RESID 46 (D): -0.272 -0.090 -1.137 -3.382 -5.045 -0.010 RESID 47 (T): -5.555 -0.227 -2.018 -3.788 -2.603 0.718 RESID 48 (Y): 2.371 0.033 -2.584 -3.281 -3.182 0.598 RESID 49 (N): -0.585 -0.212 -2.385 -3.585 -4.123 -0.743 RESID 50 (N): -0.233 -0.244 -2.797 -2.614 -3.090 -0.204 RESID 51 (A): 0.335 -0.112 -1.696 -2.051 -3.688 0.421 RESID 52 (V): 4.318 -0.205 -3.584 -2.997 -2.658 -0.080 RESID 53 (D): -2.036 -0.031 -2.233 -2.978 -3.492 -0.326 RESID 54 (C): 1.525 -0.333 -6.306 -4.747 10.370 -0.140 DATA CS_STAT_INFO N RMS: 4.136 ppm Count: 52 Average Difference: -0.190 +/- 4.172 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 53 Average Difference: 0.113 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 2.973 ppm Count: 51 Average Difference: 2.663 +/- 1.336 ppm DATA CS_STAT_INFO CA RMS: 3.327 ppm Count: 52 Average Difference: 3.061 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 4.406 ppm Count: 48 Average Difference: 1.475 +/- 4.196 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 52 Average Difference: -0.016 +/- 0.628 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 120.193 -0.390 RESID 2 (K): HA 5.249 5.249 5.032 0.217 RESID 2 (K): C 172.912 172.912 175.587 -2.675 RESID 2 (K): CA 52.189 52.189 55.240 -3.051 RESID 2 (K): CB 31.708 31.708 32.567 -0.859 RESID 2 (K): H 8.180 8.180 7.556 0.624 RESID 3 (Y): N 122.744 122.744 125.487 -2.743 RESID 3 (Y): HA 4.796 4.796 4.740 0.056 RESID 3 (Y): C 172.523 172.523 175.058 -2.535 RESID 3 (Y): CA 53.741 53.741 57.337 -3.596 RESID 3 (Y): CB 39.690 39.690 40.937 -1.247 RESID 3 (Y): H 8.951 8.951 8.232 0.719 RESID 4 (T): N 117.010 117.010 120.439 -3.429 RESID 4 (T): HA 5.012 5.012 4.699 0.313 RESID 4 (T): C 171.489 171.489 174.363 -2.874 RESID 4 (T): CA 58.808 58.808 62.052 -3.244 RESID 4 (T): CB 67.837 67.837 69.939 -2.102 RESID 4 (T): H 8.870 8.870 8.681 0.189 RESID 5 (G): N 115.340 115.340 113.263 2.077 RESID 5 (G): C 171.505 171.505 172.138 -0.633 RESID 5 (G): CA 42.066 42.066 44.473 -2.407 RESID 5 (G): H 9.116 9.116 8.055 1.061 RESID 6 (K): N 121.120 121.120 119.701 1.419 RESID 6 (K): HA 5.389 5.389 5.180 0.209 RESID 6 (K): C 174.162 174.162 175.736 -1.574 RESID 6 (K): CA 51.644 51.644 54.923 -3.279 RESID 6 (K): CB 34.997 34.997 36.190 -1.193 RESID 6 (K): H 8.408 8.408 8.020 0.388 RESID 7 (C): N 122.530 122.530 118.460 4.070 RESID 7 (C): HA 6.332 6.332 5.670 0.662 RESID 7 (C): C 169.635 169.635 173.894 -4.259 RESID 7 (C): CA 50.410 50.410 55.672 -5.262 RESID 7 (C): CB 42.645 42.645 31.526 11.119 RESID 7 (C): H 9.795 9.795 7.941 1.854 RESID 8 (T): N 112.909 112.909 113.844 -0.935 RESID 8 (T): HA 4.690 4.690 4.686 0.004 RESID 8 (T): C 172.048 172.048 175.084 -3.036 RESID 8 (T): CA 57.291 57.291 59.490 -2.199 RESID 8 (T): CB 68.608 68.608 70.941 -2.333 RESID 8 (T): H 8.630 8.630 8.094 0.536 RESID 9 (K): N 127.151 127.151 125.882 1.269 RESID 9 (K): HA 3.558 3.558 4.299 -0.741 RESID 9 (K): C 176.697 176.697 177.100 -0.403 RESID 9 (K): CA 57.196 57.196 57.780 -0.584 RESID 9 (K): CB 31.079 31.079 32.405 -1.326 RESID 9 (K): H 8.916 8.916 8.772 0.144 RESID 10 (S): N 116.323 116.323 115.209 1.114 RESID 10 (S): C 176.174 176.174 175.373 0.801 RESID 10 (S): CA 59.045 59.045 60.822 -1.777 RESID 10 (S): H 9.391 9.391 7.844 1.547 RESID 11 (K): N 116.908 116.908 119.647 -2.739 RESID 11 (K): HA 4.151 4.151 4.426 -0.275 RESID 11 (K): C 173.027 173.027 176.177 -3.150 RESID 11 (K): CA 53.362 53.362 55.043 -1.681 RESID 11 (K): CB 30.550 30.550 32.919 -2.369 RESID 11 (K): H 7.079 7.079 7.684 -0.605 RESID 12 (N): N 120.313 120.313 117.547 2.766 RESID 12 (N): HA 4.585 4.585 4.570 0.015 RESID 12 (N): C 171.411 171.411 173.103 -1.692 RESID 12 (N): CA 50.874 50.874 54.225 -3.352 RESID 12 (N): CB 34.483 34.483 37.106 -2.623 RESID 12 (N): H 7.589 7.589 7.736 -0.147 RESID 13 (E): N 114.653 114.653 114.621 0.032 RESID 13 (E): HA 4.874 4.874 4.888 -0.014 RESID 13 (E): C 170.929 170.929 174.760 -3.831 RESID 13 (E): CA 52.029 52.029 54.322 -2.292 RESID 13 (E): CB 33.773 33.773 32.977 0.796 RESID 13 (E): H 7.237 7.237 7.615 -0.378 RESID 14 (C): N 123.273 123.273 122.601 0.672 RESID 14 (C): HA 4.632 4.632 5.001 -0.369 RESID 14 (C): C 168.900 168.900 173.447 -4.547 RESID 14 (C): CA 51.114 51.114 57.817 -6.703 RESID 14 (C): CB 39.542 39.542 30.229 9.313 RESID 14 (C): H 9.637 9.637 9.020 0.617 RESID 15 (K): N 111.712 111.712 122.096 -10.384 RESID 15 (K): HA 4.928 4.928 5.377 -0.449 RESID 15 (K): C 172.655 172.655 174.633 -1.978 RESID 15 (K): CA 51.435 51.435 55.102 -3.667 RESID 15 (K): CB 31.472 31.472 34.336 -2.864 RESID 15 (K): H 8.620 8.620 8.413 0.207 RESID 16 (Y): N 126.641 126.641 119.660 6.981 RESID 16 (Y): HA 4.905 4.905 5.050 -0.145 RESID 16 (Y): C 168.924 168.924 173.852 -4.928 RESID 16 (Y): CA 52.093 52.093 55.159 -3.066 RESID 16 (Y): CB 38.479 38.479 41.872 -3.393 RESID 16 (Y): H 8.993 8.993 8.737 0.256 RESID 17 (K): N 120.730 120.730 122.297 -1.567 RESID 17 (K): HA 4.414 4.414 4.807 -0.393 RESID 17 (K): C 173.386 173.386 176.353 -2.967 RESID 17 (K): CA 51.694 51.694 55.079 -3.385 RESID 17 (K): CB 30.894 30.894 33.767 -2.873 RESID 17 (K): H 8.414 8.414 8.772 -0.358 RESID 18 (N): N 122.104 122.104 124.428 -2.324 RESID 18 (N): HA 4.096 4.096 4.415 -0.319 RESID 18 (N): C 173.990 173.990 176.409 -2.419 RESID 18 (N): CA 48.158 48.158 51.460 -3.302 RESID 18 (N): CB 35.143 35.143 39.087 -3.943 RESID 18 (N): H 7.729 7.729 8.075 -0.346 RESID 19 (D): N 117.316 117.316 119.971 -2.655 RESID 19 (D): HA 4.373 4.373 4.442 -0.069 RESID 19 (D): C 173.929 173.929 177.017 -3.088 RESID 19 (D): CA 54.265 54.265 56.912 -2.647 RESID 19 (D): CB 37.359 37.359 40.525 -3.166 RESID 19 (D): H 8.231 8.231 8.811 -0.580 RESID 20 (A): N 120.814 120.814 120.168 0.646 RESID 20 (A): HA 4.395 4.395 4.321 0.074 RESID 20 (A): C 174.854 174.854 178.184 -3.330 RESID 20 (A): CA 48.765 48.765 52.534 -3.769 RESID 20 (A): CB 16.013 16.013 18.868 -2.855 RESID 20 (A): H 7.413 7.413 8.072 -0.659 RESID 21 (G): N 126.585 126.585 105.893 20.692 RESID 21 (G): C 171.015 171.015 174.328 -3.313 RESID 21 (G): CA 42.827 42.827 45.104 -2.277 RESID 21 (G): H 8.162 8.162 8.374 -0.212 RESID 22 (K): N 120.322 120.322 121.686 -1.364 RESID 22 (K): HA 4.317 4.317 4.221 0.096 RESID 22 (K): C 174.076 174.076 174.754 -0.678 RESID 22 (K): CA 51.436 51.436 56.257 -4.821 RESID 22 (K): CB 30.576 30.576 33.497 -2.921 RESID 22 (K): H 7.676 7.676 7.613 0.063 RESID 23 (D): N 126.455 126.455 122.119 4.336 RESID 23 (D): HA 4.262 4.262 4.854 -0.592 RESID 23 (D): C 172.391 172.391 175.992 -3.601 RESID 23 (D): CA 52.973 52.973 54.797 -1.824 RESID 23 (D): CB 38.123 38.123 41.733 -3.611 RESID 23 (D): H 8.619 8.619 8.529 0.090 RESID 24 (T): N 122.762 122.762 121.045 1.717 RESID 24 (T): HA 4.009 4.009 4.515 -0.506 RESID 24 (T): C 167.562 167.562 172.976 -5.414 RESID 24 (T): CA 59.223 59.223 61.046 -1.823 RESID 24 (T): CB 67.985 67.985 69.718 -1.733 RESID 24 (T): H 8.773 8.773 8.739 0.035 RESID 25 (F): N 122.224 122.224 124.387 -2.163 RESID 25 (F): HA 5.382 5.382 5.524 -0.142 RESID 25 (F): C 172.781 172.781 174.212 -1.431 RESID 25 (F): CA 53.597 53.597 55.390 -1.793 RESID 25 (F): CB 39.245 39.245 41.142 -1.897 RESID 25 (F): H 8.314 8.314 7.823 0.491 RESID 26 (I): N 123.050 123.050 123.132 -0.082 RESID 26 (I): HA 4.616 4.616 4.523 0.093 RESID 26 (I): C 170.373 170.373 174.387 -4.014 RESID 26 (I): CA 56.844 56.844 59.428 -2.584 RESID 26 (I): CB 39.475 39.475 42.798 -3.323 RESID 26 (I): H 9.093 9.093 9.109 -0.016 RESID 27 (K): N 126.928 126.928 124.137 2.791 RESID 27 (K): HA 4.191 4.191 4.291 -0.100 RESID 27 (K): C 174.551 174.551 175.584 -1.033 RESID 27 (K): CA 55.166 55.166 56.242 -1.076 RESID 27 (K): CB 29.580 29.580 32.315 -2.735 RESID 27 (K): H 8.309 8.309 8.237 0.072 RESID 28 (C): N 119.357 119.357 122.137 -2.780 RESID 28 (C): HA 4.572 4.572 4.763 -0.191 RESID 28 (C): C 169.287 169.287 172.790 -3.503 RESID 28 (C): CA 52.541 52.541 57.297 -4.756 RESID 28 (C): CB 38.587 38.587 27.987 10.600 RESID 28 (C): H 8.414 8.414 8.665 -0.251 RESID 30 (K): N 116.481 116.481 119.879 -3.398 RESID 30 (K): HA 3.956 3.956 4.281 -0.325 RESID 30 (K): C 173.819 173.819 175.851 -2.032 RESID 30 (K): CA 53.497 53.497 56.193 -2.696 RESID 30 (K): CB 30.090 30.090 32.445 -2.355 RESID 30 (K): H 8.004 8.004 8.504 -0.500 RESID 31 (F): N 116.963 116.963 118.368 -1.405 RESID 31 (F): HA 4.477 4.477 4.504 -0.027 RESID 31 (F): C 173.518 173.518 177.391 -3.873 RESID 31 (F): CA 54.044 54.044 58.593 -4.549 RESID 31 (F): CB 37.643 37.643 40.235 -2.592 RESID 31 (F): H 6.424 6.424 7.870 -1.446 RESID 32 (D): N 121.612 121.612 122.722 -1.110 RESID 32 (D): HA 4.136 4.136 4.430 -0.294 RESID 32 (D): C 173.688 173.688 177.203 -3.515 RESID 32 (D): CA 54.793 54.793 56.774 -1.981 RESID 32 (D): CB 37.892 37.892 41.107 -3.215 RESID 32 (D): H 8.800 8.800 8.854 -0.054 RESID 33 (N): N 113.168 113.168 117.207 -4.039 RESID 33 (N): HA 4.563 4.563 4.624 -0.061 RESID 33 (N): C 172.656 172.656 174.651 -1.995 RESID 33 (N): CA 51.362 51.362 54.342 -2.980 RESID 33 (N): CB 34.754 34.754 39.015 -4.261 RESID 33 (N): H 8.455 8.455 8.309 0.146 RESID 34 (K): N 117.622 117.622 118.611 -0.989 RESID 34 (K): HA 4.864 4.864 4.614 0.250 RESID 34 (K): C 171.666 171.666 173.927 -2.261 RESID 34 (K): CA 52.148 52.148 55.876 -3.728 RESID 34 (K): CB 32.813 32.813 34.011 -1.198 RESID 34 (K): H 7.676 7.676 7.650 0.026 RESID 35 (K): N 116.880 116.880 117.437 -0.557 RESID 35 (K): HA 4.499 4.499 4.608 -0.109 RESID 35 (K): C 172.133 172.133 174.783 -2.650 RESID 35 (K): CA 52.155 52.155 55.057 -2.902 RESID 35 (K): CB 30.775 30.775 34.904 -4.130 RESID 35 (K): H 6.927 6.927 7.829 -0.902 RESID 36 (C): N 117.678 117.678 120.482 -2.804 RESID 36 (C): HA 4.687 4.687 4.797 -0.110 RESID 36 (C): C 174.909 174.909 176.262 -1.353 RESID 36 (C): CA 53.356 53.356 58.936 -5.580 RESID 36 (C): CB 38.703 38.703 26.519 12.184 RESID 36 (C): H 8.572 8.572 8.624 -0.052 RESID 37 (T): N 121.872 121.872 120.388 1.484 RESID 37 (T): HA 4.219 4.219 4.430 -0.211 RESID 37 (T): C 172.565 172.565 174.359 -1.794 RESID 37 (T): CA 60.478 60.478 62.695 -2.217 RESID 37 (T): CB 68.235 68.235 69.742 -1.507 RESID 37 (T): H 10.105 10.105 8.881 1.224 RESID 38 (K): N 122.020 122.020 121.011 1.009 RESID 38 (K): HA 4.155 4.155 4.540 -0.385 RESID 38 (K): C 170.713 170.713 174.417 -3.704 RESID 38 (K): CA 53.865 53.865 54.437 -0.572 RESID 38 (K): CB 32.499 32.499 35.463 -2.964 RESID 38 (K): H 7.258 7.258 7.672 -0.414 RESID 39 (D): N 124.776 124.776 120.484 4.292 RESID 39 (D): HA 4.577 4.577 4.568 0.009 RESID 39 (D): C 175.068 175.068 176.799 -1.731 RESID 39 (D): CA 54.033 54.033 54.417 -0.384 RESID 39 (D): CB 37.454 37.454 41.104 -3.650 RESID 39 (D): H 8.783 8.783 8.449 0.334 RESID 40 (N): N 114.764 114.764 115.501 -0.737 RESID 40 (N): HA 4.262 4.262 4.263 -0.001 RESID 40 (N): C 171.530 171.530 174.725 -3.195 RESID 40 (N): CA 52.975 52.975 54.416 -1.441 RESID 40 (N): CB 34.180 34.180 38.427 -4.247 RESID 40 (N): H 9.467 9.467 8.357 1.110 RESID 41 (N): N 120.183 120.183 116.240 3.943 RESID 41 (N): HA 4.675 4.675 4.518 0.157 RESID 41 (N): C 171.964 171.964 175.065 -3.101 RESID 41 (N): CA 49.368 49.368 54.531 -5.163 RESID 41 (N): CB 36.398 36.398 39.625 -3.227 RESID 41 (N): H 7.729 7.729 7.920 -0.191 RESID 42 (K): N 119.700 119.700 117.486 2.214 RESID 42 (K): HA 4.355 4.355 5.126 -0.771 RESID 42 (K): CA 54.550 54.550 54.883 -0.333 RESID 42 (K): CB 30.627 30.627 35.859 -5.232 RESID 42 (K): H 8.496 8.496 8.215 0.281 RESID 43 (C): N 113.920 113.920 118.456 -4.536 RESID 43 (C): HA 5.344 5.344 5.519 -0.175 RESID 43 (C): C 169.725 169.725 173.116 -3.391 RESID 43 (C): CA 50.891 50.891 56.218 -5.327 RESID 43 (C): H 7.542 7.542 9.366 -1.824 RESID 44 (T): N 113.141 113.141 114.663 -1.522 RESID 44 (T): HA 5.229 5.229 5.054 0.175 RESID 44 (T): C 169.993 169.993 173.529 -3.536 RESID 44 (T): CA 57.308 57.308 60.748 -3.440 RESID 44 (T): CB 69.607 69.607 71.131 -1.524 RESID 44 (T): H 8.987 8.987 8.844 0.143 RESID 45 (V): N 121.909 121.909 122.897 -0.988 RESID 45 (V): HA 4.487 4.487 4.786 -0.299 RESID 45 (V): C 171.182 171.182 173.652 -2.470 RESID 45 (V): CA 58.069 58.069 61.247 -3.178 RESID 45 (V): CB 33.384 33.384 35.111 -1.727 RESID 45 (V): H 8.571 8.571 8.004 0.567 RESID 46 (D): N 126.446 126.446 125.854 0.592 RESID 46 (D): HA 5.327 5.327 5.596 -0.269 RESID 46 (D): C 175.630 175.630 176.644 -1.014 RESID 46 (D): CA 49.255 49.255 52.461 -3.206 RESID 46 (D): CB 40.051 40.051 44.809 -4.758 RESID 46 (D): H 8.566 8.566 8.506 0.060 RESID 47 (T): N 114.273 114.273 119.369 -5.096 RESID 47 (T): HA 4.185 4.185 4.370 -0.185 RESID 47 (T): C 173.322 173.322 175.213 -1.891 RESID 47 (T): CA 60.559 60.559 64.316 -3.756 RESID 47 (T): CB 66.582 66.582 69.135 -2.554 RESID 47 (T): H 9.087 9.087 8.770 0.317 RESID 48 (Y): N 123.848 123.848 120.625 3.223 RESID 48 (Y): HA 4.393 4.393 4.346 0.047 RESID 48 (Y): C 173.776 173.776 176.613 -2.837 RESID 48 (Y): CA 57.619 57.619 60.932 -3.313 RESID 48 (Y): CB 35.817 35.817 38.659 -2.842 RESID 48 (Y): H 8.818 8.818 8.510 0.308 RESID 49 (N): N 113.642 113.642 114.389 -0.747 RESID 49 (N): HA 4.465 4.465 4.703 -0.238 RESID 49 (N): C 172.356 172.356 174.642 -2.286 RESID 49 (N): CA 49.231 49.231 52.995 -3.764 RESID 49 (N): CB 34.484 34.484 38.657 -4.173 RESID 49 (N): H 7.460 7.460 8.250 -0.790 RESID 50 (N): N 117.167 117.167 117.077 0.090 RESID 50 (N): HA 4.190 4.190 4.417 -0.227 RESID 50 (N): C 170.581 170.581 173.530 -2.949 RESID 50 (N): CA 51.663 51.663 54.261 -2.598 RESID 50 (N): CB 34.202 34.202 37.501 -3.299 RESID 50 (N): H 7.886 7.886 7.805 0.081 RESID 51 (A): N 121.083 121.083 119.643 1.440 RESID 51 (A): HA 4.432 4.432 4.621 -0.189 RESID 51 (A): C 174.002 174.002 175.729 -1.727 RESID 51 (A): CA 49.603 49.603 51.553 -1.950 RESID 51 (A): CB 17.688 17.688 21.324 -3.636 RESID 51 (A): H 7.843 7.843 7.510 0.333 RESID 52 (V): N 125.592 125.592 122.212 3.380 RESID 52 (V): HA 4.899 4.899 5.071 -0.172 RESID 52 (V): C 171.449 171.449 174.553 -3.104 RESID 52 (V): CA 57.894 57.894 60.998 -3.104 RESID 52 (V): CB 32.369 32.369 35.305 -2.936 RESID 52 (V): H 8.241 8.241 8.326 -0.085 RESID 53 (D): N 125.731 125.731 125.647 0.084 RESID 53 (D): HA 4.923 4.923 4.994 -0.071 RESID 53 (D): C 172.314 172.314 174.500 -2.186 RESID 53 (D): CA 50.331 50.331 53.107 -2.776 RESID 53 (D): CB 40.762 40.762 44.496 -3.734 RESID 53 (D): H 8.613 8.613 8.687 -0.074 RESID 54 (C): N 122.864 122.864 122.333 0.531 RESID 54 (C): HA 4.634 4.634 4.656 -0.022 RESID 54 (C): C 167.690 167.690 175.120 -7.430 RESID 54 (C): CA 51.047 51.047 57.568 -6.521 RESID 54 (C): CB 41.549 41.549 30.266 11.283 RESID 54 (C): H 8.627 8.627 8.873 -0.246 N HA C CA CB H RESID 3 (Y): -2.743 0.056 -2.535 -3.596 -1.247 0.719 RESID 4 (T): -3.429 0.313 -2.874 -3.244 -2.102 0.189 RESID 5 (G): 2.077 ----- -0.633 -2.407 ----- 1.061 RESID 6 (K): 1.419 0.209 -1.574 -3.279 -1.193 0.388 RESID 7 (C): 4.070 0.662 -4.259 -5.262 11.119 1.854 RESID 8 (T): -0.935 0.004 -3.036 -2.199 -2.333 0.536 RESID 9 (K): 1.269 -0.741 -0.403 -0.584 -1.326 0.144 RESID 10 (S): 1.114 ----- 0.801 -1.777 ----- 1.547 RESID 11 (K): -2.739 -0.275 -3.150 -1.681 -2.369 -0.605 RESID 12 (N): 2.766 0.015 -1.692 -3.352 -2.623 -0.147 RESID 13 (E): 0.032 -0.014 -3.831 -2.292 0.796 -0.378 RESID 14 (C): 0.672 -0.369 -4.547 -6.703 9.313 0.617 RESID 15 (K): -10.384 -0.449 -1.978 -3.667 -2.864 0.207 RESID 16 (Y): 6.981 -0.145 -4.928 -3.066 -3.393 0.256 RESID 17 (K): -1.567 -0.393 -2.967 -3.385 -2.873 -0.358 RESID 18 (N): -2.324 -0.319 -2.419 -3.302 -3.943 -0.346 RESID 19 (D): -2.655 -0.069 -3.088 -2.647 -3.166 -0.580 RESID 20 (A): 0.646 0.074 -3.330 -3.769 -2.855 -0.659 RESID 21 (G): 20.692 ----- -3.313 -2.277 ----- -0.212 RESID 22 (K): -1.364 0.096 -0.678 -4.821 -2.921 0.063 RESID 23 (D): 4.336 -0.592 -3.601 -1.824 -3.611 0.090 RESID 24 (T): 1.717 -0.506 -5.414 -1.823 -1.733 0.035 RESID 25 (F): -2.163 -0.142 -1.431 -1.793 -1.897 0.491 RESID 26 (I): -0.082 0.093 -4.014 -2.584 -3.323 -0.016 RESID 27 (K): 2.791 -0.100 -1.033 -1.076 -2.735 0.072 RESID 28 (C): -2.780 -0.191 -3.503 -4.756 10.600 -0.251 RESID 30 (K): -3.398 -0.325 -2.032 -2.696 -2.355 -0.500 RESID 31 (F): -1.405 -0.027 -3.873 -4.549 -2.592 -1.446 RESID 32 (D): -1.110 -0.294 -3.515 -1.981 -3.215 -0.054 RESID 33 (N): -4.039 -0.061 -1.995 -2.980 -4.261 0.146 RESID 34 (K): -0.989 0.250 -2.261 -3.728 -1.198 0.026 RESID 35 (K): -0.557 -0.109 -2.650 -2.902 -4.130 -0.902 RESID 36 (C): -2.804 -0.110 -1.353 -5.580 12.184 -0.052 RESID 37 (T): 1.484 -0.211 -1.794 -2.217 -1.507 1.224 RESID 38 (K): 1.009 -0.385 -3.704 -0.572 -2.964 -0.414 RESID 39 (D): 4.292 0.009 -1.731 -0.384 -3.650 0.334 RESID 40 (N): -0.737 -0.001 -3.195 -1.441 -4.247 1.110 RESID 41 (N): 3.943 0.157 -3.101 -5.163 -3.227 -0.191 RESID 42 (K): 2.214 -0.771 ----- -0.333 -5.232 0.281 RESID 43 (C): -4.536 -0.175 -3.391 -5.327 ----- -1.824 RESID 44 (T): -1.522 0.175 -3.536 -3.440 -1.524 0.143 RESID 45 (V): -0.988 -0.299 -2.470 -3.178 -1.727 0.567 RESID 46 (D): 0.592 -0.269 -1.014 -3.206 -4.758 0.060 RESID 47 (T): -5.096 -0.185 -1.891 -3.756 -2.554 0.317 RESID 48 (Y): 3.223 0.047 -2.837 -3.313 -2.842 0.308 RESID 49 (N): -0.747 -0.238 -2.286 -3.764 -4.173 -0.790 RESID 50 (N): 0.090 -0.227 -2.949 -2.598 -3.299 0.081 RESID 51 (A): 1.440 -0.189 -1.727 -1.950 -3.636 0.333 RESID 52 (V): 3.380 -0.172 -3.104 -3.104 -2.936 -0.085 RESID 53 (D): 0.084 -0.071 -2.186 -2.776 -3.734 -0.074 RESID 54 (C): 0.531 -0.022 -7.430 -6.521 11.283 -0.246 DATA CS_STAT_INFO N RMS: 4.075 ppm Count: 52 Average Difference: -0.219 +/- 4.108 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 53 Average Difference: 0.122 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 3.030 ppm Count: 51 Average Difference: 2.708 +/- 1.372 ppm DATA CS_STAT_INFO CA RMS: 3.350 ppm Count: 52 Average Difference: 3.032 +/- 1.437 ppm DATA CS_STAT_INFO CB RMS: 4.522 ppm Count: 48 Average Difference: 1.330 +/- 4.367 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 52 Average Difference: -0.071 +/- 0.649 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.803 119.803 121.615 -1.812 RESID 2 (K): HA 5.249 5.249 4.793 0.456 RESID 2 (K): C 172.912 172.912 175.439 -2.527 RESID 2 (K): CA 52.189 52.189 55.466 -3.277 RESID 2 (K): CB 31.708 31.708 33.357 -1.649 RESID 2 (K): H 8.180 8.180 8.085 0.095 RESID 3 (Y): N 122.744 122.744 124.431 -1.687 RESID 3 (Y): HA 4.796 4.796 4.800 -0.004 RESID 3 (Y): C 172.523 172.523 175.047 -2.524 RESID 3 (Y): CA 53.741 53.741 57.077 -3.336 RESID 3 (Y): CB 39.690 39.690 41.234 -1.544 RESID 3 (Y): H 8.951 8.951 8.325 0.626 RESID 4 (T): N 117.010 117.010 118.912 -1.902 RESID 4 (T): HA 5.012 5.012 4.660 0.352 RESID 4 (T): C 171.489 171.489 174.155 -2.666 RESID 4 (T): CA 58.808 58.808 60.521 -1.713 RESID 4 (T): CB 67.837 67.837 69.922 -2.085 RESID 4 (T): H 8.870 8.870 8.650 0.220 RESID 5 (G): N 115.340 115.340 114.414 0.926 RESID 5 (G): C 171.505 171.505 172.241 -0.736 RESID 5 (G): CA 42.066 42.066 44.615 -2.550 RESID 5 (G): H 9.116 9.116 7.934 1.182 RESID 6 (K): N 121.120 121.120 119.166 1.954 RESID 6 (K): HA 5.389 5.389 5.263 0.126 RESID 6 (K): C 174.162 174.162 175.583 -1.421 RESID 6 (K): CA 51.644 51.644 54.513 -2.869 RESID 6 (K): CB 34.997 34.997 36.239 -1.242 RESID 6 (K): H 8.408 8.408 8.346 0.062 RESID 7 (C): N 122.530 122.530 118.635 3.895 RESID 7 (C): HA 6.332 6.332 5.662 0.670 RESID 7 (C): C 169.635 169.635 173.748 -4.113 RESID 7 (C): CA 50.410 50.410 55.792 -5.382 RESID 7 (C): CB 42.645 42.645 31.338 11.306 RESID 7 (C): H 9.795 9.795 8.682 1.113 RESID 8 (T): N 112.909 112.909 114.551 -1.642 RESID 8 (T): HA 4.690 4.690 4.800 -0.110 RESID 8 (T): C 172.048 172.048 175.245 -3.197 RESID 8 (T): CA 57.291 57.291 60.111 -2.820 RESID 8 (T): CB 68.608 68.608 71.485 -2.877 RESID 8 (T): H 8.630 8.630 8.026 0.604 RESID 9 (K): N 127.151 127.151 123.284 3.867 RESID 9 (K): HA 3.558 3.558 4.110 -0.552 RESID 9 (K): C 176.697 176.697 176.248 0.449 RESID 9 (K): CA 57.196 57.196 58.538 -1.342 RESID 9 (K): CB 31.079 31.079 31.896 -0.817 RESID 9 (K): H 8.916 8.916 8.635 0.281 RESID 10 (S): N 116.323 116.323 115.440 0.883 RESID 10 (S): C 176.174 176.174 175.471 0.703 RESID 10 (S): CA 59.045 59.045 60.458 -1.413 RESID 10 (S): H 9.391 9.391 8.132 1.259 RESID 11 (K): N 116.908 116.908 120.556 -3.648 RESID 11 (K): HA 4.151 4.151 4.330 -0.179 RESID 11 (K): C 173.027 173.027 176.371 -3.344 RESID 11 (K): CA 53.362 53.362 56.013 -2.651 RESID 11 (K): CB 30.550 30.550 32.428 -1.878 RESID 11 (K): H 7.079 7.079 8.049 -0.970 RESID 12 (N): N 120.313 120.313 117.149 3.164 RESID 12 (N): HA 4.585 4.585 4.507 0.078 RESID 12 (N): C 171.411 171.411 173.292 -1.881 RESID 12 (N): CA 50.874 50.874 54.254 -3.380 RESID 12 (N): CB 34.483 34.483 37.755 -3.272 RESID 12 (N): H 7.589 7.589 8.025 -0.436 RESID 13 (E): N 114.653 114.653 116.652 -1.999 RESID 13 (E): HA 4.874 4.874 4.717 0.157 RESID 13 (E): C 170.929 170.929 174.582 -3.653 RESID 13 (E): CA 52.029 52.029 54.662 -2.633 RESID 13 (E): CB 33.773 33.773 33.336 0.437 RESID 13 (E): H 7.237 7.237 7.751 -0.514 RESID 14 (C): N 123.273 123.273 123.468 -0.195 RESID 14 (C): HA 4.632 4.632 5.099 -0.467 RESID 14 (C): C 168.900 168.900 173.375 -4.475 RESID 14 (C): CA 51.114 51.114 57.039 -5.925 RESID 14 (C): CB 39.542 39.542 30.512 9.030 RESID 14 (C): H 9.637 9.637 9.133 0.504 RESID 15 (K): N 111.712 111.712 122.943 -11.231 RESID 15 (K): HA 4.928 4.928 5.490 -0.562 RESID 15 (K): C 172.655 172.655 174.662 -2.007 RESID 15 (K): CA 51.435 51.435 55.143 -3.708 RESID 15 (K): CB 31.472 31.472 34.365 -2.893 RESID 15 (K): H 8.620 8.620 8.660 -0.040 RESID 16 (Y): N 126.641 126.641 119.736 6.905 RESID 16 (Y): HA 4.905 4.905 5.038 -0.133 RESID 16 (Y): C 168.924 168.924 173.634 -4.710 RESID 16 (Y): CA 52.093 52.093 55.245 -3.152 RESID 16 (Y): CB 38.479 38.479 41.947 -3.468 RESID 16 (Y): H 8.993 8.993 9.197 -0.204 RESID 17 (K): N 120.730 120.730 121.940 -1.210 RESID 17 (K): HA 4.414 4.414 4.708 -0.294 RESID 17 (K): C 173.386 173.386 176.310 -2.924 RESID 17 (K): CA 51.694 51.694 54.992 -3.298 RESID 17 (K): CB 30.894 30.894 33.892 -2.998 RESID 17 (K): H 8.414 8.414 8.708 -0.294 RESID 18 (N): N 122.104 122.104 124.264 -2.160 RESID 18 (N): HA 4.096 4.096 3.924 0.172 RESID 18 (N): C 173.990 173.990 176.390 -2.400 RESID 18 (N): CA 48.158 48.158 52.466 -4.308 RESID 18 (N): CB 35.143 35.143 39.197 -4.054 RESID 18 (N): H 7.729 7.729 7.955 -0.226 RESID 19 (D): N 117.316 117.316 118.233 -0.917 RESID 19 (D): HA 4.373 4.373 4.475 -0.102 RESID 19 (D): C 173.929 173.929 176.818 -2.889 RESID 19 (D): CA 54.265 54.265 56.755 -2.490 RESID 19 (D): CB 37.359 37.359 40.336 -2.977 RESID 19 (D): H 8.231 8.231 8.724 -0.493 RESID 20 (A): N 120.814 120.814 120.155 0.659 RESID 20 (A): HA 4.395 4.395 4.198 0.197 RESID 20 (A): C 174.854 174.854 178.659 -3.805 RESID 20 (A): CA 48.765 48.765 52.308 -3.543 RESID 20 (A): CB 16.013 16.013 19.057 -3.044 RESID 20 (A): H 7.413 7.413 8.300 -0.887 RESID 21 (G): N 126.585 126.585 106.134 20.451 RESID 21 (G): C 171.015 171.015 173.979 -2.964 RESID 21 (G): CA 42.827 42.827 45.279 -2.452 RESID 21 (G): H 8.162 8.162 7.991 0.171 RESID 22 (K): N 120.322 120.322 121.581 -1.259 RESID 22 (K): HA 4.317 4.317 4.229 0.088 RESID 22 (K): C 174.076 174.076 175.439 -1.363 RESID 22 (K): CA 51.436 51.436 56.533 -5.097 RESID 22 (K): CB 30.576 30.576 32.874 -2.298 RESID 22 (K): H 7.676 7.676 7.737 -0.061 RESID 23 (D): N 126.455 126.455 121.615 4.840 RESID 23 (D): HA 4.262 4.262 4.465 -0.203 RESID 23 (D): C 172.391 172.391 176.084 -3.693 RESID 23 (D): CA 52.973 52.973 54.973 -2.000 RESID 23 (D): CB 38.123 38.123 41.384 -3.261 RESID 23 (D): H 8.619 8.619 8.329 0.290 RESID 24 (T): N 122.762 122.762 119.967 2.795 RESID 24 (T): HA 4.009 4.009 4.404 -0.395 RESID 24 (T): C 167.562 167.562 172.867 -5.305 RESID 24 (T): CA 59.223 59.223 61.175 -1.952 RESID 24 (T): CB 67.985 67.985 70.316 -2.331 RESID 24 (T): H 8.773 8.773 8.781 -0.008 RESID 25 (F): N 122.224 122.224 124.766 -2.542 RESID 25 (F): HA 5.382 5.382 5.499 -0.117 RESID 25 (F): C 172.781 172.781 174.181 -1.400 RESID 25 (F): CA 53.597 53.597 55.332 -1.735 RESID 25 (F): CB 39.245 39.245 40.809 -1.564 RESID 25 (F): H 8.314 8.314 7.796 0.518 RESID 26 (I): N 123.050 123.050 125.132 -2.082 RESID 26 (I): HA 4.616 4.616 4.509 0.107 RESID 26 (I): C 170.373 170.373 174.497 -4.124 RESID 26 (I): CA 56.844 56.844 59.555 -2.711 RESID 26 (I): CB 39.475 39.475 42.931 -3.457 RESID 26 (I): H 9.093 9.093 9.147 -0.054 RESID 27 (K): N 126.928 126.928 126.057 0.871 RESID 27 (K): HA 4.191 4.191 4.360 -0.169 RESID 27 (K): C 174.551 174.551 175.244 -0.693 RESID 27 (K): CA 55.166 55.166 55.642 -0.476 RESID 27 (K): CB 29.580 29.580 32.262 -2.682 RESID 27 (K): H 8.309 8.309 8.286 0.023 RESID 28 (C): N 119.357 119.357 123.846 -4.489 RESID 28 (C): HA 4.572 4.572 4.943 -0.371 RESID 28 (C): C 169.287 169.287 173.242 -3.955 RESID 28 (C): CA 52.541 52.541 57.415 -4.874 RESID 28 (C): CB 38.587 38.587 28.347 10.240 RESID 28 (C): H 8.414 8.414 8.449 -0.035 RESID 30 (K): N 116.481 116.481 119.447 -2.966 RESID 30 (K): HA 3.956 3.956 4.299 -0.343 RESID 30 (K): C 173.819 173.819 176.103 -2.284 RESID 30 (K): CA 53.497 53.497 56.291 -2.793 RESID 30 (K): CB 30.090 30.090 32.448 -2.358 RESID 30 (K): H 8.004 8.004 8.643 -0.639 RESID 31 (F): N 116.963 116.963 119.347 -2.384 RESID 31 (F): HA 4.477 4.477 4.465 0.012 RESID 31 (F): C 173.518 173.518 177.410 -3.892 RESID 31 (F): CA 54.044 54.044 57.994 -3.950 RESID 31 (F): CB 37.643 37.643 40.312 -2.669 RESID 31 (F): H 6.424 6.424 7.942 -1.518 RESID 32 (D): N 121.612 121.612 122.838 -1.226 RESID 32 (D): HA 4.136 4.136 4.340 -0.204 RESID 32 (D): C 173.688 173.688 176.223 -2.535 RESID 32 (D): CA 54.793 54.793 56.380 -1.587 RESID 32 (D): CB 37.892 37.892 40.441 -2.550 RESID 32 (D): H 8.800 8.800 8.796 0.004 RESID 33 (N): N 113.168 113.168 118.026 -4.858 RESID 33 (N): HA 4.563 4.563 4.620 -0.057 RESID 33 (N): C 172.656 172.656 175.363 -2.707 RESID 33 (N): CA 51.362 51.362 54.174 -2.812 RESID 33 (N): CB 34.754 34.754 38.696 -3.942 RESID 33 (N): H 8.455 8.455 8.582 -0.127 RESID 34 (K): N 117.622 117.622 118.094 -0.472 RESID 34 (K): HA 4.864 4.864 4.611 0.253 RESID 34 (K): C 171.666 171.666 173.948 -2.282 RESID 34 (K): CA 52.148 52.148 56.303 -4.155 RESID 34 (K): CB 32.813 32.813 35.231 -2.418 RESID 34 (K): H 7.676 7.676 7.774 -0.098 RESID 35 (K): N 116.880 116.880 117.705 -0.825 RESID 35 (K): HA 4.499 4.499 4.761 -0.262 RESID 35 (K): C 172.133 172.133 174.694 -2.561 RESID 35 (K): CA 52.155 52.155 54.885 -2.730 RESID 35 (K): CB 30.775 30.775 35.499 -4.724 RESID 35 (K): H 6.927 6.927 8.001 -1.074 RESID 36 (C): N 117.678 117.678 119.436 -1.758 RESID 36 (C): HA 4.687 4.687 4.772 -0.085 RESID 36 (C): C 174.909 174.909 175.873 -0.964 RESID 36 (C): CA 53.356 53.356 59.606 -6.250 RESID 36 (C): CB 38.703 38.703 26.035 12.668 RESID 36 (C): H 8.572 8.572 8.598 -0.026 RESID 37 (T): N 121.872 121.872 118.096 3.776 RESID 37 (T): HA 4.219 4.219 4.337 -0.118 RESID 37 (T): C 172.565 172.565 173.966 -1.401 RESID 37 (T): CA 60.478 60.478 63.432 -2.954 RESID 37 (T): CB 68.235 68.235 69.174 -0.939 RESID 37 (T): H 10.105 10.105 8.795 1.310 RESID 38 (K): N 122.020 122.020 119.159 2.861 RESID 38 (K): HA 4.155 4.155 4.510 -0.355 RESID 38 (K): C 170.713 170.713 174.408 -3.695 RESID 38 (K): CA 53.865 53.865 54.271 -0.406 RESID 38 (K): CB 32.499 32.499 36.090 -3.591 RESID 38 (K): H 7.258 7.258 7.483 -0.225 RESID 39 (D): N 124.776 124.776 119.278 5.498 RESID 39 (D): HA 4.577 4.577 4.518 0.059 RESID 39 (D): C 175.068 175.068 176.764 -1.696 RESID 39 (D): CA 54.033 54.033 54.489 -0.456 RESID 39 (D): CB 37.454 37.454 41.522 -4.068 RESID 39 (D): H 8.783 8.783 8.346 0.437 RESID 40 (N): N 114.764 114.764 115.983 -1.219 RESID 40 (N): HA 4.262 4.262 4.260 0.002 RESID 40 (N): C 171.530 171.530 174.523 -2.993 RESID 40 (N): CA 52.975 52.975 54.480 -1.505 RESID 40 (N): CB 34.180 34.180 38.417 -4.237 RESID 40 (N): H 9.467 9.467 8.455 1.012 RESID 41 (N): N 120.183 120.183 116.182 4.001 RESID 41 (N): HA 4.675 4.675 4.556 0.119 RESID 41 (N): C 171.964 171.964 174.965 -3.001 RESID 41 (N): CA 49.368 49.368 54.815 -5.447 RESID 41 (N): CB 36.398 36.398 39.297 -2.899 RESID 41 (N): H 7.729 7.729 7.934 -0.205 RESID 42 (K): N 119.700 119.700 118.029 1.671 RESID 42 (K): HA 4.355 4.355 5.205 -0.850 RESID 42 (K): CA 54.550 54.550 55.357 -0.807 RESID 42 (K): CB 30.627 30.627 36.060 -5.433 RESID 42 (K): H 8.496 8.496 8.546 -0.050 RESID 43 (C): N 113.920 113.920 118.872 -4.952 RESID 43 (C): HA 5.344 5.344 5.342 0.002 RESID 43 (C): C 169.725 169.725 173.936 -4.211 RESID 43 (C): CA 50.891 50.891 56.911 -6.020 RESID 43 (C): H 7.542 7.542 9.196 -1.654 RESID 44 (T): N 113.141 113.141 114.046 -0.905 RESID 44 (T): HA 5.229 5.229 5.072 0.157 RESID 44 (T): C 169.993 169.993 173.215 -3.222 RESID 44 (T): CA 57.308 57.308 61.056 -3.748 RESID 44 (T): CB 69.607 69.607 71.375 -1.768 RESID 44 (T): H 8.987 8.987 8.938 0.049 RESID 45 (V): N 121.909 121.909 123.161 -1.252 RESID 45 (V): HA 4.487 4.487 4.474 0.013 RESID 45 (V): C 171.182 171.182 173.586 -2.404 RESID 45 (V): CA 58.069 58.069 61.133 -3.064 RESID 45 (V): CB 33.384 33.384 34.872 -1.488 RESID 45 (V): H 8.571 8.571 8.163 0.408 RESID 46 (D): N 126.446 126.446 126.938 -0.492 RESID 46 (D): HA 5.327 5.327 5.529 -0.202 RESID 46 (D): C 175.630 175.630 176.702 -1.072 RESID 46 (D): CA 49.255 49.255 52.382 -3.127 RESID 46 (D): CB 40.051 40.051 44.741 -4.690 RESID 46 (D): H 8.566 8.566 8.250 0.316 RESID 47 (T): N 114.273 114.273 119.586 -5.313 RESID 47 (T): HA 4.185 4.185 4.435 -0.250 RESID 47 (T): C 173.322 173.322 175.171 -1.849 RESID 47 (T): CA 60.559 60.559 64.138 -3.579 RESID 47 (T): CB 66.582 66.582 69.188 -2.606 RESID 47 (T): H 9.087 9.087 8.444 0.643 RESID 48 (Y): N 123.848 123.848 121.216 2.632 RESID 48 (Y): HA 4.393 4.393 4.365 0.028 RESID 48 (Y): C 173.776 173.776 176.440 -2.664 RESID 48 (Y): CA 57.619 57.619 61.073 -3.454 RESID 48 (Y): CB 35.817 35.817 38.965 -3.147 RESID 48 (Y): H 8.818 8.818 8.115 0.703 RESID 49 (N): N 113.642 113.642 114.635 -0.993 RESID 49 (N): HA 4.465 4.465 4.709 -0.244 RESID 49 (N): C 172.356 172.356 174.598 -2.242 RESID 49 (N): CA 49.231 49.231 52.780 -3.549 RESID 49 (N): CB 34.484 34.484 38.510 -4.026 RESID 49 (N): H 7.460 7.460 8.230 -0.770 RESID 50 (N): N 117.167 117.167 116.845 0.322 RESID 50 (N): HA 4.190 4.190 4.483 -0.293 RESID 50 (N): C 170.581 170.581 173.512 -2.931 RESID 50 (N): CA 51.663 51.663 54.384 -2.721 RESID 50 (N): CB 34.202 34.202 37.001 -2.799 RESID 50 (N): H 7.886 7.886 7.905 -0.019 RESID 51 (A): N 121.083 121.083 120.976 0.107 RESID 51 (A): HA 4.432 4.432 4.545 -0.113 RESID 51 (A): C 174.002 174.002 176.170 -2.168 RESID 51 (A): CA 49.603 49.603 51.272 -1.669 RESID 51 (A): CB 17.688 17.688 20.741 -3.053 RESID 51 (A): H 7.843 7.843 7.488 0.355 RESID 52 (V): N 125.592 125.592 120.049 5.543 RESID 52 (V): HA 4.899 4.899 5.176 -0.277 RESID 52 (V): C 171.449 171.449 174.687 -3.238 RESID 52 (V): CA 57.894 57.894 59.411 -1.517 RESID 52 (V): CB 32.369 32.369 33.968 -1.599 RESID 52 (V): H 8.241 8.241 8.361 -0.120 RESID 53 (D): N 125.731 125.731 125.767 -0.036 RESID 53 (D): HA 4.923 4.923 4.894 0.029 RESID 53 (D): C 172.314 172.314 174.296 -1.982 RESID 53 (D): CA 50.331 50.331 53.612 -3.281 RESID 53 (D): CB 40.762 40.762 44.432 -3.670 RESID 53 (D): H 8.613 8.613 8.848 -0.235 RESID 54 (C): N 122.864 122.864 122.905 -0.041 RESID 54 (C): HA 4.634 4.634 4.629 0.005 RESID 54 (C): C 167.690 167.690 174.578 -6.888 RESID 54 (C): CA 51.047 51.047 57.891 -6.844 RESID 54 (C): CB 41.549 41.549 30.536 11.013 RESID 54 (C): H 8.627 8.627 8.851 -0.224 N HA C CA CB H RESID 3 (Y): -1.687 -0.004 -2.524 -3.336 -1.544 0.626 RESID 4 (T): -1.902 0.352 -2.666 -1.713 -2.085 0.220 RESID 5 (G): 0.926 ----- -0.736 -2.550 ----- 1.182 RESID 6 (K): 1.954 0.126 -1.421 -2.869 -1.242 0.062 RESID 7 (C): 3.895 0.670 -4.113 -5.382 11.306 1.113 RESID 8 (T): -1.642 -0.110 -3.197 -2.820 -2.877 0.604 RESID 9 (K): 3.867 -0.552 0.449 -1.342 -0.817 0.281 RESID 10 (S): 0.883 ----- 0.703 -1.413 ----- 1.259 RESID 11 (K): -3.648 -0.179 -3.344 -2.651 -1.878 -0.970 RESID 12 (N): 3.164 0.078 -1.881 -3.380 -3.272 -0.436 RESID 13 (E): -1.999 0.157 -3.653 -2.633 0.437 -0.514 RESID 14 (C): -0.195 -0.467 -4.475 -5.925 9.030 0.504 RESID 15 (K): -11.231 -0.562 -2.007 -3.708 -2.893 -0.040 RESID 16 (Y): 6.905 -0.133 -4.710 -3.152 -3.468 -0.204 RESID 17 (K): -1.210 -0.294 -2.924 -3.298 -2.998 -0.294 RESID 18 (N): -2.160 0.172 -2.400 -4.308 -4.054 -0.226 RESID 19 (D): -0.917 -0.102 -2.889 -2.490 -2.977 -0.493 RESID 20 (A): 0.659 0.197 -3.805 -3.543 -3.044 -0.887 RESID 21 (G): 20.451 ----- -2.964 -2.452 ----- 0.171 RESID 22 (K): -1.259 0.088 -1.363 -5.097 -2.298 -0.061 RESID 23 (D): 4.840 -0.203 -3.693 -2.000 -3.261 0.290 RESID 24 (T): 2.795 -0.395 -5.305 -1.952 -2.331 -0.008 RESID 25 (F): -2.542 -0.117 -1.400 -1.735 -1.564 0.518 RESID 26 (I): -2.082 0.107 -4.124 -2.711 -3.457 -0.054 RESID 27 (K): 0.871 -0.169 -0.693 -0.476 -2.682 0.023 RESID 28 (C): -4.489 -0.371 -3.955 -4.874 10.240 -0.035 RESID 30 (K): -2.966 -0.343 -2.284 -2.793 -2.358 -0.639 RESID 31 (F): -2.384 0.012 -3.892 -3.950 -2.669 -1.518 RESID 32 (D): -1.226 -0.204 -2.535 -1.587 -2.550 0.004 RESID 33 (N): -4.858 -0.057 -2.707 -2.812 -3.942 -0.127 RESID 34 (K): -0.472 0.253 -2.282 -4.155 -2.418 -0.098 RESID 35 (K): -0.825 -0.262 -2.561 -2.730 -4.724 -1.074 RESID 36 (C): -1.758 -0.085 -0.964 -6.250 12.668 -0.026 RESID 37 (T): 3.776 -0.118 -1.401 -2.954 -0.939 1.310 RESID 38 (K): 2.861 -0.355 -3.695 -0.406 -3.591 -0.225 RESID 39 (D): 5.498 0.059 -1.696 -0.456 -4.068 0.437 RESID 40 (N): -1.219 0.002 -2.993 -1.505 -4.237 1.012 RESID 41 (N): 4.001 0.119 -3.001 -5.447 -2.899 -0.205 RESID 42 (K): 1.671 -0.850 ----- -0.807 -5.433 -0.050 RESID 43 (C): -4.952 0.002 -4.211 -6.020 ----- -1.654 RESID 44 (T): -0.905 0.157 -3.222 -3.748 -1.768 0.049 RESID 45 (V): -1.252 0.013 -2.404 -3.064 -1.488 0.408 RESID 46 (D): -0.492 -0.202 -1.072 -3.127 -4.690 0.316 RESID 47 (T): -5.313 -0.250 -1.849 -3.579 -2.606 0.643 RESID 48 (Y): 2.632 0.028 -2.664 -3.454 -3.147 0.703 RESID 49 (N): -0.993 -0.244 -2.242 -3.549 -4.026 -0.770 RESID 50 (N): 0.322 -0.293 -2.931 -2.721 -2.799 -0.019 RESID 51 (A): 0.107 -0.113 -2.168 -1.669 -3.053 0.355 RESID 52 (V): 5.543 -0.277 -3.238 -1.517 -1.599 -0.120 RESID 53 (D): -0.036 0.029 -1.982 -3.281 -3.670 -0.235 RESID 54 (C): -0.041 0.005 -6.888 -6.844 11.013 -0.224 DATA CS_STAT_INFO N RMS: 4.274 ppm Count: 52 Average Difference: -0.176 +/- 4.312 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 53 Average Difference: 0.094 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 2.997 ppm Count: 51 Average Difference: 2.676 +/- 1.363 ppm DATA CS_STAT_INFO CA RMS: 3.405 ppm Count: 52 Average Difference: 3.067 +/- 1.493 ppm DATA CS_STAT_INFO CB RMS: 4.518 ppm Count: 48 Average Difference: 1.341 +/- 4.360 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 52 Average Difference: -0.019 +/- 0.626 ppm