For BMRB entry 25452: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.533 0.205 RESID 2 (A): CA 51.709 51.709 52.146 -0.437 RESID 2 (A): CB 21.586 21.586 20.450 1.136 RESID 2 (A): H 9.549 9.549 8.513 1.036 RESID 3 (S): HA 4.413 4.413 4.389 0.024 RESID 3 (S): CA 58.103 58.103 56.725 1.378 RESID 3 (S): CB 64.407 64.407 64.250 0.157 RESID 3 (S): H 9.174 9.174 8.489 0.685 RESID 4 (K): HA 3.751 3.751 4.030 -0.279 RESID 4 (K): CA 59.020 59.020 58.345 0.675 RESID 4 (K): H 8.275 8.275 8.411 -0.136 RESID 5 (N): HA 4.366 4.366 4.442 -0.076 RESID 5 (N): CA 55.761 55.761 54.752 1.009 RESID 5 (N): CB 38.046 38.046 37.427 0.619 RESID 5 (N): H 9.046 9.046 8.931 0.115 RESID 6 (E): HA 4.461 4.461 4.457 0.004 RESID 6 (E): CA 55.983 55.983 55.306 0.677 RESID 6 (E): CB 31.173 31.173 31.872 -0.699 RESID 6 (E): H 8.024 8.024 7.556 0.468 RESID 7 (R): HA 4.641 4.641 4.711 -0.070 RESID 7 (R): CA 57.262 57.262 55.987 1.275 RESID 7 (R): CB 30.703 30.703 29.270 1.433 RESID 7 (R): H 8.466 8.466 8.374 0.092 RESID 8 (C): HA 5.089 5.089 4.899 0.190 RESID 8 (C): CA 52.465 52.465 56.217 -3.752 RESID 8 (C): CB 48.107 48.107 30.709 17.398 RESID 8 (C): H 7.408 7.408 8.308 -0.900 RESID 9 (G): CA 43.986 43.986 43.972 0.014 RESID 9 (G): H 8.194 8.194 8.739 -0.545 RESID 10 (N): HA 4.715 4.715 4.930 -0.215 RESID 10 (N): CA 52.895 52.895 53.008 -0.113 RESID 10 (N): CB 42.114 42.114 41.451 0.663 RESID 10 (N): H 8.083 8.083 8.229 -0.146 RESID 11 (A): HA 4.194 4.194 4.183 0.011 RESID 11 (A): CA 55.288 55.288 54.702 0.586 RESID 11 (A): CB 18.639 18.639 19.058 -0.419 RESID 11 (A): H 9.249 9.249 8.946 0.303 RESID 12 (L): HA 4.092 4.092 4.017 0.075 RESID 12 (L): CA 57.320 57.320 57.278 0.042 RESID 12 (L): CB 41.383 41.383 42.021 -0.638 RESID 12 (L): H 8.145 8.145 8.652 -0.507 RESID 13 (Y): HA 4.515 4.515 4.626 -0.111 RESID 13 (Y): CA 57.712 57.712 57.535 0.177 RESID 13 (Y): CB 39.718 39.718 38.018 1.700 RESID 13 (Y): H 7.616 7.616 7.701 -0.085 RESID 14 (G): CA 46.708 46.708 46.141 0.568 RESID 14 (G): H 7.825 7.825 7.975 -0.150 RESID 15 (T): HA 4.690 4.690 4.525 0.165 RESID 15 (T): CA 60.074 60.074 60.930 -0.856 RESID 15 (T): CB 71.665 71.665 70.578 1.087 RESID 15 (T): H 7.618 7.618 7.970 -0.352 RESID 16 (K): HA 4.556 4.556 4.515 0.041 RESID 16 (K): CA 54.782 54.782 56.020 -1.238 RESID 16 (K): CB 34.305 34.305 32.503 1.802 RESID 16 (K): H 8.873 8.873 8.816 0.057 RESID 17 (G): CA 44.600 44.600 44.599 0.001 RESID 17 (G): H 8.283 8.283 8.255 0.028 RESID 18 (P): HA 4.579 4.579 4.523 0.056 RESID 18 (P): CA 62.799 62.799 62.637 0.162 RESID 18 (P): CB 33.234 33.234 33.051 0.183 RESID 19 (G): CA 43.985 43.985 43.474 0.511 RESID 19 (G): H 8.535 8.535 8.408 0.127 RESID 20 (C): HA 4.982 4.982 4.506 0.476 RESID 20 (C): CA 55.904 55.904 59.884 -3.980 RESID 20 (C): CB 39.643 39.643 25.502 14.141 RESID 20 (C): H 9.178 9.178 8.763 0.415 RESID 21 (C): HA 4.434 4.434 4.138 0.296 RESID 21 (C): CA 56.857 56.857 61.466 -4.609 RESID 21 (C): CB 39.151 39.151 27.575 11.576 RESID 21 (C): H 9.959 9.959 8.854 1.105 RESID 22 (N): HA 4.831 4.831 4.856 -0.025 RESID 22 (N): CA 52.786 52.786 53.376 -0.590 RESID 22 (N): CB 41.225 41.225 39.879 1.346 RESID 22 (N): H 8.699 8.699 8.344 0.355 RESID 23 (G): CA 45.394 45.394 45.641 -0.247 RESID 23 (G): H 8.394 8.394 8.290 0.104 RESID 24 (K): HA 4.488 4.488 4.640 -0.152 RESID 24 (K): CA 55.015 55.015 55.978 -0.963 RESID 24 (K): CB 35.233 35.233 36.217 -0.984 RESID 24 (K): H 8.189 8.189 8.180 0.009 RESID 25 (C): HA 4.701 4.701 4.560 0.141 RESID 25 (C): CA 55.336 55.336 59.084 -3.748 RESID 25 (C): CB 38.089 38.089 27.624 10.465 RESID 25 (C): H 8.928 8.928 8.630 0.298 RESID 26 (I): HA 4.249 4.249 4.282 -0.033 RESID 26 (I): CA 60.017 60.017 59.177 0.840 RESID 26 (I): CB 38.295 38.295 38.632 -0.337 RESID 26 (I): H 8.272 8.272 8.845 -0.573 RESID 27 (C): HA 5.292 5.292 4.400 0.892 RESID 27 (C): CA 54.607 54.607 58.538 -3.932 RESID 27 (C): CB 46.328 46.328 26.411 19.917 RESID 27 (C): H 8.782 8.782 8.656 0.126 RESID 28 (R): HA 4.566 4.566 4.641 -0.075 RESID 28 (R): CA 55.129 55.129 54.744 0.385 RESID 28 (R): CB 32.925 32.925 34.437 -1.512 RESID 28 (R): H 8.644 8.644 8.423 0.221 RESID 29 (T): HA 4.573 4.573 5.291 -0.718 RESID 29 (T): CA 62.315 62.315 61.312 1.003 RESID 29 (T): CB 69.965 69.965 70.443 -0.478 RESID 29 (T): H 8.551 8.551 8.412 0.139 RESID 30 (V): HA 4.444 4.444 4.574 -0.130 RESID 30 (V): CA 60.186 60.186 58.978 1.208 RESID 30 (V): CB 32.749 32.749 35.619 -2.870 RESID 30 (V): H 8.578 8.578 8.445 0.133 RESID 31 (P): HA 4.351 4.351 4.311 0.040 RESID 31 (P): CA 64.468 64.468 64.695 -0.227 RESID 31 (P): CB 32.294 32.294 31.699 0.595 RESID 32 (R): HA 4.135 4.135 4.235 -0.100 RESID 32 (R): CA 57.993 57.993 56.223 1.770 RESID 32 (R): CB 29.785 29.785 28.510 1.275 RESID 32 (R): H 8.658 8.658 8.076 0.582 RESID 33 (K): HA 4.395 4.395 4.029 0.366 RESID 33 (K): CA 56.622 56.622 57.135 -0.513 RESID 33 (K): CB 33.815 33.815 29.981 3.834 RESID 33 (K): H 8.200 8.200 8.651 -0.451 RESID 34 (G): CA 46.119 46.119 44.936 1.183 RESID 34 (G): H 8.501 8.501 8.046 0.455 RESID 35 (V): HA 4.417 4.417 3.987 0.430 RESID 35 (V): CA 60.474 60.474 61.778 -1.304 RESID 35 (V): CB 34.629 34.629 31.296 3.333 RESID 35 (V): H 7.317 7.317 7.998 -0.681 RESID 36 (N): HA 5.145 5.145 4.478 0.667 RESID 36 (N): CA 53.013 53.013 54.187 -1.174 RESID 36 (N): CB 40.500 40.500 36.562 3.938 RESID 36 (N): H 8.789 8.789 8.262 0.527 RESID 37 (S): HA 4.656 4.656 4.574 0.082 RESID 37 (S): CA 57.429 57.429 58.111 -0.681 RESID 37 (S): CB 64.251 64.251 63.579 0.672 RESID 37 (S): H 8.774 8.774 8.026 0.748 RESID 38 (C): HA 5.566 5.566 4.911 0.655 RESID 38 (C): CA 55.624 55.624 57.828 -2.204 RESID 38 (C): CB 48.350 48.350 27.242 21.108 RESID 38 (C): H 8.973 8.973 8.648 0.325 RESID 39 (R): HA 5.120 5.120 5.123 -0.003 RESID 39 (R): CA 54.635 54.635 52.281 2.354 RESID 39 (R): CB 36.013 36.013 32.306 3.708 RESID 39 (R): H 8.787 8.787 8.557 0.230 RESID 40 (C): HA 4.925 4.925 4.584 0.341 RESID 40 (C): CA 56.037 56.037 60.673 -4.636 RESID 40 (C): CB 39.651 39.651 25.758 13.893 RESID 40 (C): H 8.580 8.580 8.685 -0.105 N HA C CA CB H RESID 3 (S): ----- 0.024 ----- 1.378 0.157 0.685 RESID 4 (K): ----- -0.279 ----- 0.675 ----- -0.136 RESID 5 (N): ----- -0.076 ----- 1.009 0.619 0.115 RESID 6 (E): ----- 0.004 ----- 0.677 -0.699 0.468 RESID 7 (R): ----- -0.070 ----- 1.275 1.433 0.092 RESID 8 (C): ----- 0.190 ----- -3.752 17.398 -0.900 RESID 9 (G): ----- ----- ----- 0.014 ----- -0.545 RESID 10 (N): ----- -0.215 ----- -0.113 0.663 -0.146 RESID 11 (A): ----- 0.011 ----- 0.586 -0.419 0.303 RESID 12 (L): ----- 0.075 ----- 0.042 -0.638 -0.507 RESID 13 (Y): ----- -0.111 ----- 0.177 1.700 -0.085 RESID 14 (G): ----- ----- ----- 0.568 ----- -0.150 RESID 15 (T): ----- 0.165 ----- -0.856 1.087 -0.352 RESID 16 (K): ----- 0.041 ----- -1.238 1.802 0.057 RESID 17 (G): ----- ----- ----- 0.001 ----- 0.028 RESID 18 (P): ----- 0.056 ----- 0.162 0.183 ----- RESID 19 (G): ----- ----- ----- 0.511 ----- 0.127 RESID 20 (C): ----- 0.476 ----- -3.980 14.141 0.415 RESID 21 (C): ----- 0.296 ----- -4.609 11.576 1.105 RESID 22 (N): ----- -0.025 ----- -0.590 1.346 0.355 RESID 23 (G): ----- ----- ----- -0.247 ----- 0.104 RESID 24 (K): ----- -0.152 ----- -0.963 -0.984 0.009 RESID 25 (C): ----- 0.141 ----- -3.748 10.465 0.298 RESID 26 (I): ----- -0.033 ----- 0.840 -0.337 -0.573 RESID 27 (C): ----- 0.892 ----- -3.932 19.917 0.126 RESID 28 (R): ----- -0.075 ----- 0.385 -1.512 0.221 RESID 29 (T): ----- -0.718 ----- 1.003 -0.478 0.139 RESID 30 (V): ----- -0.130 ----- 1.208 -2.870 0.133 RESID 31 (P): ----- 0.040 ----- -0.227 0.595 ----- RESID 32 (R): ----- -0.100 ----- 1.770 1.275 0.582 RESID 33 (K): ----- 0.366 ----- -0.513 3.834 -0.451 RESID 34 (G): ----- ----- ----- 1.183 ----- 0.455 RESID 35 (V): ----- 0.430 ----- -1.304 3.333 -0.681 RESID 36 (N): ----- 0.667 ----- -1.174 3.938 0.527 RESID 37 (S): ----- 0.082 ----- -0.681 0.672 0.748 RESID 38 (C): ----- 0.655 ----- -2.204 21.108 0.325 RESID 39 (R): ----- -0.003 ----- 2.354 3.708 0.230 RESID 40 (C): ----- 0.341 ----- -4.636 13.893 -0.105 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 45 Average Difference: -0.024 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.857 ppm Count: 39 Average Difference: 0.497 +/- 1.813 ppm DATA CS_STAT_INFO CB RMS: 7.635 ppm Count: 32 Average Difference: -4.001 +/- 6.606 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 37 Average Difference: -0.109 +/- 0.450 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.581 0.157 RESID 2 (A): CA 51.709 51.709 51.768 -0.059 RESID 2 (A): CB 21.586 21.586 20.094 1.492 RESID 2 (A): H 9.549 9.549 8.569 0.980 RESID 3 (S): HA 4.413 4.413 4.359 0.054 RESID 3 (S): CA 58.103 58.103 57.106 0.997 RESID 3 (S): CB 64.407 64.407 64.584 -0.177 RESID 3 (S): H 9.174 9.174 8.471 0.703 RESID 4 (K): HA 3.751 3.751 4.057 -0.306 RESID 4 (K): CA 59.020 59.020 58.054 0.966 RESID 4 (K): H 8.275 8.275 8.443 -0.168 RESID 5 (N): HA 4.366 4.366 4.389 -0.023 RESID 5 (N): CA 55.761 55.761 54.627 1.134 RESID 5 (N): CB 38.046 38.046 37.796 0.250 RESID 5 (N): H 9.046 9.046 8.772 0.274 RESID 6 (E): HA 4.461 4.461 4.352 0.109 RESID 6 (E): CA 55.983 55.983 55.522 0.461 RESID 6 (E): CB 31.173 31.173 31.337 -0.164 RESID 6 (E): H 8.024 8.024 7.647 0.377 RESID 7 (R): HA 4.641 4.641 4.419 0.222 RESID 7 (R): CA 57.262 57.262 56.648 0.615 RESID 7 (R): CB 30.703 30.703 29.841 0.862 RESID 7 (R): H 8.466 8.466 8.439 0.027 RESID 8 (C): HA 5.089 5.089 5.362 -0.273 RESID 8 (C): CA 52.465 52.465 55.774 -3.309 RESID 8 (C): CB 48.107 48.107 31.030 17.077 RESID 8 (C): H 7.408 7.408 8.428 -1.020 RESID 9 (G): CA 43.986 43.986 44.108 -0.122 RESID 9 (G): H 8.194 8.194 8.625 -0.431 RESID 10 (N): HA 4.715 4.715 4.923 -0.208 RESID 10 (N): CA 52.895 52.895 52.943 -0.048 RESID 10 (N): CB 42.114 42.114 41.200 0.914 RESID 10 (N): H 8.083 8.083 8.206 -0.123 RESID 11 (A): HA 4.194 4.194 4.177 0.017 RESID 11 (A): CA 55.288 55.288 54.685 0.603 RESID 11 (A): CB 18.639 18.639 19.044 -0.405 RESID 11 (A): H 9.249 9.249 8.925 0.324 RESID 12 (L): HA 4.092 4.092 4.011 0.081 RESID 12 (L): CA 57.320 57.320 57.365 -0.045 RESID 12 (L): CB 41.383 41.383 41.964 -0.581 RESID 12 (L): H 8.145 8.145 8.578 -0.433 RESID 13 (Y): HA 4.515 4.515 4.598 -0.083 RESID 13 (Y): CA 57.712 57.712 57.583 0.129 RESID 13 (Y): CB 39.718 39.718 38.524 1.194 RESID 13 (Y): H 7.616 7.616 7.653 -0.037 RESID 14 (G): CA 46.708 46.708 45.980 0.728 RESID 14 (G): H 7.825 7.825 8.022 -0.197 RESID 15 (T): HA 4.690 4.690 4.604 0.086 RESID 15 (T): CA 60.074 60.074 60.418 -0.344 RESID 15 (T): CB 71.665 71.665 70.692 0.974 RESID 15 (T): H 7.618 7.618 7.936 -0.318 RESID 16 (K): HA 4.556 4.556 4.523 0.033 RESID 16 (K): CA 54.782 54.782 56.161 -1.379 RESID 16 (K): CB 34.305 34.305 32.512 1.793 RESID 16 (K): H 8.873 8.873 8.818 0.055 RESID 17 (G): CA 44.600 44.600 43.946 0.654 RESID 17 (G): H 8.283 8.283 7.981 0.302 RESID 18 (P): HA 4.579 4.579 4.493 0.086 RESID 18 (P): CA 62.799 62.799 62.620 0.179 RESID 18 (P): CB 33.234 33.234 32.989 0.245 RESID 19 (G): CA 43.985 43.985 43.734 0.251 RESID 19 (G): H 8.535 8.535 8.456 0.079 RESID 20 (C): HA 4.982 4.982 4.492 0.490 RESID 20 (C): CA 55.904 55.904 60.041 -4.137 RESID 20 (C): CB 39.643 39.643 26.035 13.607 RESID 20 (C): H 9.178 9.178 8.814 0.364 RESID 21 (C): HA 4.434 4.434 4.132 0.302 RESID 21 (C): CA 56.857 56.857 61.533 -4.676 RESID 21 (C): CB 39.151 39.151 27.379 11.772 RESID 21 (C): H 9.959 9.959 8.895 1.064 RESID 22 (N): HA 4.831 4.831 4.741 0.090 RESID 22 (N): CA 52.786 52.786 53.106 -0.320 RESID 22 (N): CB 41.225 41.225 39.571 1.654 RESID 22 (N): H 8.699 8.699 8.123 0.576 RESID 23 (G): CA 45.394 45.394 44.987 0.407 RESID 23 (G): H 8.394 8.394 8.324 0.070 RESID 24 (K): HA 4.488 4.488 4.631 -0.143 RESID 24 (K): CA 55.015 55.015 56.012 -0.997 RESID 24 (K): CB 35.233 35.233 35.914 -0.681 RESID 24 (K): H 8.189 8.189 8.374 -0.185 RESID 25 (C): HA 4.701 4.701 5.138 -0.437 RESID 25 (C): CA 55.336 55.336 58.155 -2.819 RESID 25 (C): CB 38.089 38.089 28.020 10.069 RESID 25 (C): H 8.928 8.928 8.481 0.447 RESID 26 (I): HA 4.249 4.249 4.557 -0.308 RESID 26 (I): CA 60.017 60.017 59.687 0.330 RESID 26 (I): CB 38.295 38.295 38.381 -0.086 RESID 26 (I): H 8.272 8.272 9.060 -0.788 RESID 27 (C): HA 5.292 5.292 4.629 0.663 RESID 27 (C): CA 54.607 54.607 58.760 -4.153 RESID 27 (C): CB 46.328 46.328 26.664 19.664 RESID 27 (C): H 8.782 8.782 8.897 -0.115 RESID 28 (R): HA 4.566 4.566 4.641 -0.075 RESID 28 (R): CA 55.129 55.129 55.734 -0.605 RESID 28 (R): CB 32.925 32.925 34.375 -1.450 RESID 28 (R): H 8.644 8.644 8.392 0.252 RESID 29 (T): HA 4.573 4.573 5.343 -0.770 RESID 29 (T): CA 62.315 62.315 61.423 0.892 RESID 29 (T): CB 69.965 69.965 69.388 0.577 RESID 29 (T): H 8.551 8.551 8.278 0.273 RESID 30 (V): HA 4.444 4.444 4.784 -0.340 RESID 30 (V): CA 60.186 60.186 58.073 2.113 RESID 30 (V): CB 32.749 32.749 35.007 -2.258 RESID 30 (V): H 8.578 8.578 8.304 0.274 RESID 31 (P): HA 4.351 4.351 4.207 0.144 RESID 31 (P): CA 64.468 64.468 64.802 -0.334 RESID 31 (P): CB 32.294 32.294 31.779 0.515 RESID 32 (R): HA 4.135 4.135 4.224 -0.089 RESID 32 (R): CA 57.993 57.993 56.242 1.751 RESID 32 (R): CB 29.785 29.785 28.672 1.113 RESID 32 (R): H 8.658 8.658 8.078 0.580 RESID 33 (K): HA 4.395 4.395 3.978 0.417 RESID 33 (K): CA 56.622 56.622 57.201 -0.579 RESID 33 (K): CB 33.815 33.815 29.895 3.920 RESID 33 (K): H 8.200 8.200 8.611 -0.411 RESID 34 (G): CA 46.119 46.119 44.752 1.367 RESID 34 (G): H 8.501 8.501 7.839 0.662 RESID 35 (V): HA 4.417 4.417 3.981 0.436 RESID 35 (V): CA 60.474 60.474 60.522 -0.048 RESID 35 (V): CB 34.629 34.629 30.070 4.559 RESID 35 (V): H 7.317 7.317 7.793 -0.476 RESID 36 (N): HA 5.145 5.145 4.464 0.681 RESID 36 (N): CA 53.013 53.013 54.098 -1.085 RESID 36 (N): CB 40.500 40.500 37.700 2.800 RESID 36 (N): H 8.789 8.789 8.217 0.572 RESID 37 (S): HA 4.656 4.656 4.505 0.151 RESID 37 (S): CA 57.429 57.429 58.227 -0.798 RESID 37 (S): CB 64.251 64.251 63.246 1.005 RESID 37 (S): H 8.774 8.774 8.162 0.612 RESID 38 (C): HA 5.566 5.566 4.975 0.591 RESID 38 (C): CA 55.624 55.624 57.689 -2.065 RESID 38 (C): CB 48.350 48.350 27.630 20.720 RESID 38 (C): H 8.973 8.973 8.580 0.393 RESID 39 (R): HA 5.120 5.120 5.444 -0.324 RESID 39 (R): CA 54.635 54.635 51.908 2.727 RESID 39 (R): CB 36.013 36.013 32.805 3.208 RESID 39 (R): H 8.787 8.787 8.452 0.335 RESID 40 (C): HA 4.925 4.925 4.702 0.223 RESID 40 (C): CA 56.037 56.037 60.558 -4.521 RESID 40 (C): CB 39.651 39.651 26.137 13.514 RESID 40 (C): H 8.580 8.580 8.446 0.134 N HA C CA CB H RESID 3 (S): ----- 0.054 ----- 0.997 -0.177 0.703 RESID 4 (K): ----- -0.306 ----- 0.966 ----- -0.168 RESID 5 (N): ----- -0.023 ----- 1.134 0.250 0.274 RESID 6 (E): ----- 0.109 ----- 0.461 -0.164 0.377 RESID 7 (R): ----- 0.222 ----- 0.615 0.862 0.027 RESID 8 (C): ----- -0.273 ----- -3.309 17.077 -1.020 RESID 9 (G): ----- ----- ----- -0.122 ----- -0.431 RESID 10 (N): ----- -0.208 ----- -0.048 0.914 -0.123 RESID 11 (A): ----- 0.017 ----- 0.603 -0.405 0.324 RESID 12 (L): ----- 0.081 ----- -0.045 -0.581 -0.433 RESID 13 (Y): ----- -0.083 ----- 0.129 1.194 -0.037 RESID 14 (G): ----- ----- ----- 0.728 ----- -0.197 RESID 15 (T): ----- 0.086 ----- -0.344 0.974 -0.318 RESID 16 (K): ----- 0.033 ----- -1.379 1.793 0.055 RESID 17 (G): ----- ----- ----- 0.654 ----- 0.302 RESID 18 (P): ----- 0.086 ----- 0.179 0.245 ----- RESID 19 (G): ----- ----- ----- 0.251 ----- 0.079 RESID 20 (C): ----- 0.490 ----- -4.137 13.607 0.364 RESID 21 (C): ----- 0.302 ----- -4.676 11.772 1.064 RESID 22 (N): ----- 0.090 ----- -0.320 1.654 0.576 RESID 23 (G): ----- ----- ----- 0.407 ----- 0.070 RESID 24 (K): ----- -0.143 ----- -0.997 -0.681 -0.185 RESID 25 (C): ----- -0.437 ----- -2.819 10.069 0.447 RESID 26 (I): ----- -0.308 ----- 0.330 -0.086 -0.788 RESID 27 (C): ----- 0.663 ----- -4.153 19.664 -0.115 RESID 28 (R): ----- -0.075 ----- -0.605 -1.450 0.252 RESID 29 (T): ----- -0.770 ----- 0.892 0.577 0.273 RESID 30 (V): ----- -0.340 ----- 2.113 -2.258 0.274 RESID 31 (P): ----- 0.144 ----- -0.334 0.515 ----- RESID 32 (R): ----- -0.089 ----- 1.751 1.113 0.580 RESID 33 (K): ----- 0.417 ----- -0.579 3.920 -0.411 RESID 34 (G): ----- ----- ----- 1.367 ----- 0.662 RESID 35 (V): ----- 0.436 ----- -0.048 4.559 -0.476 RESID 36 (N): ----- 0.681 ----- -1.085 2.800 0.572 RESID 37 (S): ----- 0.151 ----- -0.798 1.005 0.612 RESID 38 (C): ----- 0.591 ----- -2.065 20.720 0.393 RESID 39 (R): ----- -0.324 ----- 2.727 3.208 0.335 RESID 40 (C): ----- 0.223 ----- -4.521 13.514 0.134 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 45 Average Difference: 0.007 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.817 ppm Count: 39 Average Difference: 0.414 +/- 1.792 ppm DATA CS_STAT_INFO CB RMS: 7.485 ppm Count: 32 Average Difference: -3.990 +/- 6.434 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 37 Average Difference: -0.136 +/- 0.461 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.784 -0.046 RESID 2 (A): CA 51.709 51.709 50.672 1.037 RESID 2 (A): CB 21.586 21.586 21.392 0.194 RESID 2 (A): H 9.549 9.549 8.376 1.173 RESID 3 (S): HA 4.413 4.413 4.609 -0.196 RESID 3 (S): CA 58.103 58.103 55.994 2.109 RESID 3 (S): CB 64.407 64.407 64.375 0.032 RESID 3 (S): H 9.174 9.174 8.263 0.911 RESID 4 (K): HA 3.751 3.751 3.983 -0.232 RESID 4 (K): CA 59.020 59.020 58.085 0.935 RESID 4 (K): H 8.275 8.275 8.502 -0.227 RESID 5 (N): HA 4.366 4.366 4.291 0.075 RESID 5 (N): CA 55.761 55.761 55.120 0.641 RESID 5 (N): CB 38.046 38.046 37.019 1.027 RESID 5 (N): H 9.046 9.046 9.076 -0.031 RESID 6 (E): HA 4.461 4.461 4.526 -0.065 RESID 6 (E): CA 55.983 55.983 54.932 1.051 RESID 6 (E): CB 31.173 31.173 31.513 -0.340 RESID 6 (E): H 8.024 8.024 7.701 0.323 RESID 7 (R): HA 4.641 4.641 4.362 0.279 RESID 7 (R): CA 57.262 57.262 57.047 0.215 RESID 7 (R): CB 30.703 30.703 30.461 0.242 RESID 7 (R): H 8.466 8.466 8.522 -0.056 RESID 8 (C): HA 5.089 5.089 5.169 -0.080 RESID 8 (C): CA 52.465 52.465 56.167 -3.702 RESID 8 (C): CB 48.107 48.107 30.979 17.128 RESID 8 (C): H 7.408 7.408 8.327 -0.919 RESID 9 (G): CA 43.986 43.986 44.338 -0.352 RESID 9 (G): H 8.194 8.194 8.716 -0.522 RESID 10 (N): HA 4.715 4.715 4.854 -0.139 RESID 10 (N): CA 52.895 52.895 52.744 0.151 RESID 10 (N): CB 42.114 42.114 41.461 0.653 RESID 10 (N): H 8.083 8.083 8.328 -0.245 RESID 11 (A): HA 4.194 4.194 4.183 0.011 RESID 11 (A): CA 55.288 55.288 54.660 0.628 RESID 11 (A): CB 18.639 18.639 19.069 -0.430 RESID 11 (A): H 9.249 9.249 8.926 0.323 RESID 12 (L): HA 4.092 4.092 4.018 0.075 RESID 12 (L): CA 57.320 57.320 57.315 0.005 RESID 12 (L): CB 41.383 41.383 41.909 -0.526 RESID 12 (L): H 8.145 8.145 8.433 -0.288 RESID 13 (Y): HA 4.515 4.515 4.601 -0.086 RESID 13 (Y): CA 57.712 57.712 57.798 -0.086 RESID 13 (Y): CB 39.718 39.718 38.252 1.466 RESID 13 (Y): H 7.616 7.616 7.734 -0.118 RESID 14 (G): CA 46.708 46.708 46.252 0.456 RESID 14 (G): H 7.825 7.825 8.002 -0.177 RESID 15 (T): HA 4.690 4.690 4.601 0.089 RESID 15 (T): CA 60.074 60.074 60.241 -0.167 RESID 15 (T): CB 71.665 71.665 70.602 1.063 RESID 15 (T): H 7.618 7.618 7.783 -0.165 RESID 16 (K): HA 4.556 4.556 4.636 -0.080 RESID 16 (K): CA 54.782 54.782 55.523 -0.741 RESID 16 (K): CB 34.305 34.305 31.340 2.965 RESID 16 (K): H 8.873 8.873 8.847 0.026 RESID 17 (G): CA 44.600 44.600 43.495 1.105 RESID 17 (G): H 8.283 8.283 8.133 0.150 RESID 18 (P): HA 4.579 4.579 4.487 0.092 RESID 18 (P): CA 62.799 62.799 62.519 0.280 RESID 18 (P): CB 33.234 33.234 32.958 0.276 RESID 19 (G): CA 43.985 43.985 44.152 -0.167 RESID 19 (G): H 8.535 8.535 8.425 0.110 RESID 20 (C): HA 4.982 4.982 4.864 0.118 RESID 20 (C): CA 55.904 55.904 59.241 -3.337 RESID 20 (C): CB 39.643 39.643 26.966 12.677 RESID 20 (C): H 9.178 9.178 8.766 0.412 RESID 21 (C): HA 4.434 4.434 4.247 0.187 RESID 21 (C): CA 56.857 56.857 60.906 -4.049 RESID 21 (C): CB 39.151 39.151 27.553 11.598 RESID 21 (C): H 9.959 9.959 8.954 1.005 RESID 22 (N): HA 4.831 4.831 4.741 0.090 RESID 22 (N): CA 52.786 52.786 53.683 -0.897 RESID 22 (N): CB 41.225 41.225 39.693 1.532 RESID 22 (N): H 8.699 8.699 8.152 0.547 RESID 23 (G): CA 45.394 45.394 44.895 0.499 RESID 23 (G): H 8.394 8.394 8.018 0.376 RESID 24 (K): HA 4.488 4.488 4.487 0.001 RESID 24 (K): CA 55.015 55.015 55.357 -0.342 RESID 24 (K): CB 35.233 35.233 33.701 1.532 RESID 24 (K): H 8.189 8.189 8.219 -0.030 RESID 25 (C): HA 4.701 4.701 4.315 0.386 RESID 25 (C): CA 55.336 55.336 59.949 -4.613 RESID 25 (C): CB 38.089 38.089 27.319 10.770 RESID 25 (C): H 8.928 8.928 8.858 0.070 RESID 26 (I): HA 4.249 4.249 4.299 -0.050 RESID 26 (I): CA 60.017 60.017 59.056 0.961 RESID 26 (I): CB 38.295 38.295 36.416 1.879 RESID 26 (I): H 8.272 8.272 8.738 -0.466 RESID 27 (C): HA 5.292 5.292 4.756 0.536 RESID 27 (C): CA 54.607 54.607 58.190 -3.583 RESID 27 (C): CB 46.328 46.328 27.128 19.200 RESID 27 (C): H 8.782 8.782 8.709 0.073 RESID 28 (R): HA 4.566 4.566 4.693 -0.127 RESID 28 (R): CA 55.129 55.129 56.107 -0.978 RESID 28 (R): CB 32.925 32.925 34.577 -1.652 RESID 28 (R): H 8.644 8.644 8.516 0.128 RESID 29 (T): HA 4.573 4.573 5.270 -0.697 RESID 29 (T): CA 62.315 62.315 61.033 1.282 RESID 29 (T): CB 69.965 69.965 69.713 0.252 RESID 29 (T): H 8.551 8.551 8.292 0.259 RESID 30 (V): HA 4.444 4.444 4.745 -0.301 RESID 30 (V): CA 60.186 60.186 58.238 1.948 RESID 30 (V): CB 32.749 32.749 34.646 -1.897 RESID 30 (V): H 8.578 8.578 8.335 0.243 RESID 31 (P): HA 4.351 4.351 4.241 0.110 RESID 31 (P): CA 64.468 64.468 64.781 -0.312 RESID 31 (P): CB 32.294 32.294 31.751 0.543 RESID 32 (R): HA 4.135 4.135 4.230 -0.095 RESID 32 (R): CA 57.993 57.993 56.221 1.772 RESID 32 (R): CB 29.785 29.785 28.502 1.283 RESID 32 (R): H 8.658 8.658 8.102 0.556 RESID 33 (K): HA 4.395 4.395 3.949 0.446 RESID 33 (K): CA 56.622 56.622 57.187 -0.565 RESID 33 (K): CB 33.815 33.815 30.145 3.670 RESID 33 (K): H 8.200 8.200 8.657 -0.457 RESID 34 (G): CA 46.119 46.119 45.077 1.042 RESID 34 (G): H 8.501 8.501 8.009 0.492 RESID 35 (V): HA 4.417 4.417 3.965 0.452 RESID 35 (V): CA 60.474 60.474 60.710 -0.236 RESID 35 (V): CB 34.629 34.629 30.174 4.455 RESID 35 (V): H 7.317 7.317 8.072 -0.755 RESID 36 (N): HA 5.145 5.145 4.518 0.627 RESID 36 (N): CA 53.013 53.013 54.211 -1.198 RESID 36 (N): CB 40.500 40.500 37.251 3.249 RESID 36 (N): H 8.789 8.789 8.187 0.602 RESID 37 (S): HA 4.656 4.656 4.655 0.001 RESID 37 (S): CA 57.429 57.429 57.721 -0.292 RESID 37 (S): CB 64.251 64.251 64.211 0.040 RESID 37 (S): H 8.774 8.774 8.120 0.654 RESID 38 (C): HA 5.566 5.566 4.919 0.647 RESID 38 (C): CA 55.624 55.624 58.232 -2.608 RESID 38 (C): CB 48.350 48.350 27.255 21.095 RESID 38 (C): H 8.973 8.973 9.078 -0.105 RESID 39 (R): HA 5.120 5.120 4.625 0.495 RESID 39 (R): CA 54.635 54.635 53.935 0.700 RESID 39 (R): CB 36.013 36.013 32.413 3.600 RESID 39 (R): H 8.787 8.787 8.521 0.266 RESID 40 (C): HA 4.925 4.925 4.460 0.465 RESID 40 (C): CA 56.037 56.037 60.071 -4.034 RESID 40 (C): CB 39.651 39.651 26.312 13.339 RESID 40 (C): H 8.580 8.580 8.618 -0.038 N HA C CA CB H RESID 3 (S): ----- -0.196 ----- 2.109 0.032 0.911 RESID 4 (K): ----- -0.232 ----- 0.935 ----- -0.227 RESID 5 (N): ----- 0.075 ----- 0.641 1.027 -0.031 RESID 6 (E): ----- -0.065 ----- 1.051 -0.340 0.323 RESID 7 (R): ----- 0.279 ----- 0.215 0.242 -0.056 RESID 8 (C): ----- -0.080 ----- -3.702 17.128 -0.919 RESID 9 (G): ----- ----- ----- -0.352 ----- -0.522 RESID 10 (N): ----- -0.139 ----- 0.151 0.653 -0.245 RESID 11 (A): ----- 0.011 ----- 0.628 -0.430 0.323 RESID 12 (L): ----- 0.075 ----- 0.005 -0.526 -0.288 RESID 13 (Y): ----- -0.086 ----- -0.086 1.466 -0.118 RESID 14 (G): ----- ----- ----- 0.456 ----- -0.177 RESID 15 (T): ----- 0.089 ----- -0.167 1.063 -0.165 RESID 16 (K): ----- -0.080 ----- -0.741 2.965 0.026 RESID 17 (G): ----- ----- ----- 1.105 ----- 0.150 RESID 18 (P): ----- 0.092 ----- 0.280 0.276 ----- RESID 19 (G): ----- ----- ----- -0.167 ----- 0.110 RESID 20 (C): ----- 0.118 ----- -3.337 12.677 0.412 RESID 21 (C): ----- 0.187 ----- -4.049 11.598 1.005 RESID 22 (N): ----- 0.090 ----- -0.897 1.532 0.547 RESID 23 (G): ----- ----- ----- 0.499 ----- 0.376 RESID 24 (K): ----- 0.001 ----- -0.342 1.532 -0.030 RESID 25 (C): ----- 0.386 ----- -4.613 10.770 0.070 RESID 26 (I): ----- -0.050 ----- 0.961 1.879 -0.466 RESID 27 (C): ----- 0.536 ----- -3.583 19.200 0.073 RESID 28 (R): ----- -0.127 ----- -0.978 -1.652 0.128 RESID 29 (T): ----- -0.697 ----- 1.282 0.252 0.259 RESID 30 (V): ----- -0.301 ----- 1.948 -1.897 0.243 RESID 31 (P): ----- 0.110 ----- -0.312 0.543 ----- RESID 32 (R): ----- -0.095 ----- 1.772 1.283 0.556 RESID 33 (K): ----- 0.446 ----- -0.565 3.670 -0.457 RESID 34 (G): ----- ----- ----- 1.042 ----- 0.492 RESID 35 (V): ----- 0.452 ----- -0.236 4.455 -0.755 RESID 36 (N): ----- 0.627 ----- -1.198 3.249 0.602 RESID 37 (S): ----- 0.001 ----- -0.292 0.040 0.654 RESID 38 (C): ----- 0.647 ----- -2.608 21.095 -0.105 RESID 39 (R): ----- 0.495 ----- 0.700 3.600 0.266 RESID 40 (C): ----- 0.465 ----- -4.034 13.339 -0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 45 Average Difference: -0.039 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.785 ppm Count: 39 Average Difference: 0.396 +/- 1.763 ppm DATA CS_STAT_INFO CB RMS: 7.466 ppm Count: 32 Average Difference: -4.091 +/- 6.346 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 37 Average Difference: -0.111 +/- 0.459 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.538 0.200 RESID 2 (A): CA 51.709 51.709 51.761 -0.052 RESID 2 (A): CB 21.586 21.586 20.142 1.444 RESID 2 (A): H 9.549 9.549 8.512 1.037 RESID 3 (S): HA 4.413 4.413 4.632 -0.219 RESID 3 (S): CA 58.103 58.103 56.879 1.224 RESID 3 (S): CB 64.407 64.407 64.410 -0.003 RESID 3 (S): H 9.174 9.174 8.666 0.508 RESID 4 (K): HA 3.751 3.751 4.027 -0.276 RESID 4 (K): CA 59.020 59.020 58.215 0.805 RESID 4 (K): H 8.275 8.275 8.418 -0.143 RESID 5 (N): HA 4.366 4.366 4.398 -0.032 RESID 5 (N): CA 55.761 55.761 54.776 0.985 RESID 5 (N): CB 38.046 38.046 36.448 1.598 RESID 5 (N): H 9.046 9.046 8.730 0.316 RESID 6 (E): HA 4.461 4.461 4.526 -0.065 RESID 6 (E): CA 55.983 55.983 54.964 1.019 RESID 6 (E): CB 31.173 31.173 32.099 -0.925 RESID 6 (E): H 8.024 8.024 7.801 0.223 RESID 7 (R): HA 4.641 4.641 4.530 0.111 RESID 7 (R): CA 57.262 57.262 56.469 0.793 RESID 7 (R): CB 30.703 30.703 30.060 0.643 RESID 7 (R): H 8.466 8.466 8.515 -0.049 RESID 8 (C): HA 5.089 5.089 5.349 -0.260 RESID 8 (C): CA 52.465 52.465 56.252 -3.787 RESID 8 (C): CB 48.107 48.107 30.956 17.151 RESID 8 (C): H 7.408 7.408 8.256 -0.848 RESID 9 (G): CA 43.986 43.986 44.136 -0.150 RESID 9 (G): H 8.194 8.194 8.400 -0.206 RESID 10 (N): HA 4.715 4.715 4.954 -0.239 RESID 10 (N): CA 52.895 52.895 53.140 -0.245 RESID 10 (N): CB 42.114 42.114 40.919 1.195 RESID 10 (N): H 8.083 8.083 8.841 -0.758 RESID 11 (A): HA 4.194 4.194 4.120 0.074 RESID 11 (A): CA 55.288 55.288 54.839 0.449 RESID 11 (A): CB 18.639 18.639 18.863 -0.224 RESID 11 (A): H 9.249 9.249 8.736 0.513 RESID 12 (L): HA 4.092 4.092 4.018 0.074 RESID 12 (L): CA 57.320 57.320 57.485 -0.165 RESID 12 (L): CB 41.383 41.383 42.477 -1.094 RESID 12 (L): H 8.145 8.145 8.543 -0.398 RESID 13 (Y): HA 4.515 4.515 4.611 -0.096 RESID 13 (Y): CA 57.712 57.712 57.623 0.089 RESID 13 (Y): CB 39.718 39.718 38.868 0.850 RESID 13 (Y): H 7.616 7.616 7.616 0.000 RESID 14 (G): CA 46.708 46.708 45.981 0.727 RESID 14 (G): H 7.825 7.825 8.090 -0.265 RESID 15 (T): HA 4.690 4.690 4.620 0.070 RESID 15 (T): CA 60.074 60.074 60.226 -0.152 RESID 15 (T): CB 71.665 71.665 70.611 1.054 RESID 15 (T): H 7.618 7.618 7.876 -0.258 RESID 16 (K): HA 4.556 4.556 4.755 -0.199 RESID 16 (K): CA 54.782 54.782 55.583 -0.801 RESID 16 (K): CB 34.305 34.305 32.703 1.603 RESID 16 (K): H 8.873 8.873 8.772 0.101 RESID 17 (G): CA 44.600 44.600 44.832 -0.232 RESID 17 (G): H 8.283 8.283 8.335 -0.052 RESID 18 (P): HA 4.579 4.579 4.516 0.063 RESID 18 (P): CA 62.799 62.799 62.579 0.220 RESID 18 (P): CB 33.234 33.234 32.853 0.381 RESID 19 (G): CA 43.985 43.985 43.592 0.393 RESID 19 (G): H 8.535 8.535 8.444 0.091 RESID 20 (C): HA 4.982 4.982 4.522 0.460 RESID 20 (C): CA 55.904 55.904 59.980 -4.076 RESID 20 (C): CB 39.643 39.643 25.387 14.256 RESID 20 (C): H 9.178 9.178 8.735 0.443 RESID 21 (C): HA 4.434 4.434 4.116 0.318 RESID 21 (C): CA 56.857 56.857 61.576 -4.719 RESID 21 (C): CB 39.151 39.151 27.519 11.632 RESID 21 (C): H 9.959 9.959 8.874 1.085 RESID 22 (N): HA 4.831 4.831 4.842 -0.011 RESID 22 (N): CA 52.786 52.786 53.597 -0.811 RESID 22 (N): CB 41.225 41.225 40.121 1.104 RESID 22 (N): H 8.699 8.699 8.199 0.500 RESID 23 (G): CA 45.394 45.394 45.419 -0.025 RESID 23 (G): H 8.394 8.394 8.259 0.135 RESID 24 (K): HA 4.488 4.488 4.684 -0.196 RESID 24 (K): CA 55.015 55.015 55.656 -0.641 RESID 24 (K): CB 35.233 35.233 35.078 0.155 RESID 24 (K): H 8.189 8.189 8.267 -0.078 RESID 25 (C): HA 4.701 4.701 4.422 0.279 RESID 25 (C): CA 55.336 55.336 59.037 -3.701 RESID 25 (C): CB 38.089 38.089 27.034 11.055 RESID 25 (C): H 8.928 8.928 8.783 0.145 RESID 26 (I): HA 4.249 4.249 4.198 0.051 RESID 26 (I): CA 60.017 60.017 59.253 0.764 RESID 26 (I): CB 38.295 38.295 36.083 2.212 RESID 26 (I): H 8.272 8.272 8.724 -0.452 RESID 27 (C): HA 5.292 5.292 4.448 0.844 RESID 27 (C): CA 54.607 54.607 58.112 -3.505 RESID 27 (C): CB 46.328 46.328 25.741 20.587 RESID 27 (C): H 8.782 8.782 8.383 0.399 RESID 28 (R): HA 4.566 4.566 4.732 -0.166 RESID 28 (R): CA 55.129 55.129 54.189 0.940 RESID 28 (R): CB 32.925 32.925 33.617 -0.692 RESID 28 (R): H 8.644 8.644 8.234 0.410 RESID 29 (T): HA 4.573 4.573 4.543 0.030 RESID 29 (T): CA 62.315 62.315 62.388 -0.073 RESID 29 (T): CB 69.965 69.965 68.973 0.992 RESID 29 (T): H 8.551 8.551 8.339 0.212 RESID 30 (V): HA 4.444 4.444 4.473 -0.029 RESID 30 (V): CA 60.186 60.186 58.878 1.308 RESID 30 (V): CB 32.749 32.749 33.041 -0.292 RESID 30 (V): H 8.578 8.578 8.200 0.378 RESID 31 (P): HA 4.351 4.351 4.225 0.126 RESID 31 (P): CA 64.468 64.468 64.947 -0.479 RESID 31 (P): CB 32.294 32.294 31.802 0.492 RESID 32 (R): HA 4.135 4.135 4.194 -0.059 RESID 32 (R): CA 57.993 57.993 56.319 1.674 RESID 32 (R): CB 29.785 29.785 28.754 1.031 RESID 32 (R): H 8.658 8.658 8.123 0.535 RESID 33 (K): HA 4.395 4.395 4.003 0.392 RESID 33 (K): CA 56.622 56.622 57.262 -0.640 RESID 33 (K): CB 33.815 33.815 30.680 3.135 RESID 33 (K): H 8.200 8.200 8.583 -0.383 RESID 34 (G): CA 46.119 46.119 44.926 1.193 RESID 34 (G): H 8.501 8.501 7.981 0.520 RESID 35 (V): HA 4.417 4.417 3.921 0.496 RESID 35 (V): CA 60.474 60.474 61.551 -1.077 RESID 35 (V): CB 34.629 34.629 30.422 4.207 RESID 35 (V): H 7.317 7.317 8.183 -0.866 RESID 36 (N): HA 5.145 5.145 4.378 0.767 RESID 36 (N): CA 53.013 53.013 54.096 -1.083 RESID 36 (N): CB 40.500 40.500 36.114 4.386 RESID 36 (N): H 8.789 8.789 8.311 0.478 RESID 37 (S): HA 4.656 4.656 4.422 0.234 RESID 37 (S): CA 57.429 57.429 58.454 -1.025 RESID 37 (S): CB 64.251 64.251 63.897 0.354 RESID 37 (S): H 8.774 8.774 8.262 0.512 RESID 38 (C): HA 5.566 5.566 4.808 0.758 RESID 38 (C): CA 55.624 55.624 57.728 -2.104 RESID 38 (C): CB 48.350 48.350 27.114 21.236 RESID 38 (C): H 8.973 8.973 8.900 0.073 RESID 39 (R): HA 5.120 5.120 4.787 0.333 RESID 39 (R): CA 54.635 54.635 53.967 0.668 RESID 39 (R): CB 36.013 36.013 31.457 4.556 RESID 39 (R): H 8.787 8.787 8.461 0.326 RESID 40 (C): HA 4.925 4.925 4.397 0.528 RESID 40 (C): CA 56.037 56.037 61.837 -5.800 RESID 40 (C): CB 39.651 39.651 26.340 13.311 RESID 40 (C): H 8.580 8.580 8.737 -0.157 N HA C CA CB H RESID 3 (S): ----- -0.219 ----- 1.224 -0.003 0.508 RESID 4 (K): ----- -0.276 ----- 0.805 ----- -0.143 RESID 5 (N): ----- -0.032 ----- 0.985 1.598 0.316 RESID 6 (E): ----- -0.065 ----- 1.019 -0.925 0.223 RESID 7 (R): ----- 0.111 ----- 0.793 0.643 -0.049 RESID 8 (C): ----- -0.260 ----- -3.787 17.151 -0.848 RESID 9 (G): ----- ----- ----- -0.150 ----- -0.206 RESID 10 (N): ----- -0.239 ----- -0.245 1.195 -0.758 RESID 11 (A): ----- 0.074 ----- 0.449 -0.224 0.513 RESID 12 (L): ----- 0.074 ----- -0.165 -1.094 -0.398 RESID 13 (Y): ----- -0.096 ----- 0.089 0.850 0.000 RESID 14 (G): ----- ----- ----- 0.727 ----- -0.265 RESID 15 (T): ----- 0.070 ----- -0.152 1.054 -0.258 RESID 16 (K): ----- -0.199 ----- -0.801 1.603 0.101 RESID 17 (G): ----- ----- ----- -0.232 ----- -0.052 RESID 18 (P): ----- 0.063 ----- 0.220 0.381 ----- RESID 19 (G): ----- ----- ----- 0.393 ----- 0.091 RESID 20 (C): ----- 0.460 ----- -4.076 14.256 0.443 RESID 21 (C): ----- 0.318 ----- -4.719 11.632 1.085 RESID 22 (N): ----- -0.011 ----- -0.811 1.104 0.500 RESID 23 (G): ----- ----- ----- -0.025 ----- 0.135 RESID 24 (K): ----- -0.196 ----- -0.641 0.155 -0.078 RESID 25 (C): ----- 0.279 ----- -3.701 11.055 0.145 RESID 26 (I): ----- 0.051 ----- 0.764 2.212 -0.452 RESID 27 (C): ----- 0.844 ----- -3.505 20.587 0.399 RESID 28 (R): ----- -0.166 ----- 0.940 -0.692 0.410 RESID 29 (T): ----- 0.030 ----- -0.073 0.992 0.212 RESID 30 (V): ----- -0.029 ----- 1.308 -0.292 0.378 RESID 31 (P): ----- 0.126 ----- -0.479 0.492 ----- RESID 32 (R): ----- -0.059 ----- 1.674 1.031 0.535 RESID 33 (K): ----- 0.392 ----- -0.640 3.135 -0.383 RESID 34 (G): ----- ----- ----- 1.193 ----- 0.520 RESID 35 (V): ----- 0.496 ----- -1.077 4.207 -0.866 RESID 36 (N): ----- 0.767 ----- -1.083 4.386 0.478 RESID 37 (S): ----- 0.234 ----- -1.025 0.354 0.512 RESID 38 (C): ----- 0.758 ----- -2.104 21.236 0.073 RESID 39 (R): ----- 0.333 ----- 0.668 4.556 0.326 RESID 40 (C): ----- 0.528 ----- -5.800 13.311 -0.157 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 45 Average Difference: -0.060 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.873 ppm Count: 39 Average Difference: 0.567 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 7.699 ppm Count: 32 Average Difference: -4.293 +/- 6.493 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 37 Average Difference: -0.109 +/- 0.455 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.509 0.229 RESID 2 (A): CA 51.709 51.709 52.062 -0.353 RESID 2 (A): CB 21.586 21.586 19.181 2.405 RESID 2 (A): H 9.549 9.549 8.421 1.128 RESID 3 (S): HA 4.413 4.413 4.400 0.013 RESID 3 (S): CA 58.103 58.103 57.929 0.174 RESID 3 (S): CB 64.407 64.407 64.165 0.242 RESID 3 (S): H 9.174 9.174 8.654 0.520 RESID 4 (K): HA 3.751 3.751 3.987 -0.236 RESID 4 (K): CA 59.020 59.020 58.158 0.862 RESID 4 (K): H 8.275 8.275 8.287 -0.012 RESID 5 (N): HA 4.366 4.366 4.440 -0.074 RESID 5 (N): CA 55.761 55.761 54.805 0.956 RESID 5 (N): CB 38.046 38.046 37.893 0.153 RESID 5 (N): H 9.046 9.046 8.810 0.236 RESID 6 (E): HA 4.461 4.461 4.551 -0.090 RESID 6 (E): CA 55.983 55.983 54.827 1.156 RESID 6 (E): CB 31.173 31.173 31.764 -0.591 RESID 6 (E): H 8.024 8.024 7.692 0.332 RESID 7 (R): HA 4.641 4.641 4.749 -0.108 RESID 7 (R): CA 57.262 57.262 56.067 1.195 RESID 7 (R): CB 30.703 30.703 29.386 1.317 RESID 7 (R): H 8.466 8.466 8.403 0.063 RESID 8 (C): HA 5.089 5.089 4.820 0.269 RESID 8 (C): CA 52.465 52.465 56.229 -3.764 RESID 8 (C): CB 48.107 48.107 30.627 17.480 RESID 8 (C): H 7.408 7.408 8.274 -0.866 RESID 9 (G): CA 43.986 43.986 43.955 0.032 RESID 9 (G): H 8.194 8.194 8.620 -0.426 RESID 10 (N): HA 4.715 4.715 4.905 -0.190 RESID 10 (N): CA 52.895 52.895 53.154 -0.259 RESID 10 (N): CB 42.114 42.114 40.880 1.234 RESID 10 (N): H 8.083 8.083 8.605 -0.522 RESID 11 (A): HA 4.194 4.194 4.106 0.088 RESID 11 (A): CA 55.288 55.288 54.971 0.317 RESID 11 (A): CB 18.639 18.639 18.849 -0.210 RESID 11 (A): H 9.249 9.249 8.744 0.505 RESID 12 (L): HA 4.092 4.092 4.089 0.003 RESID 12 (L): CA 57.320 57.320 57.504 -0.184 RESID 12 (L): CB 41.383 41.383 42.486 -1.103 RESID 12 (L): H 8.145 8.145 8.460 -0.315 RESID 13 (Y): HA 4.515 4.515 4.613 -0.098 RESID 13 (Y): CA 57.712 57.712 57.626 0.086 RESID 13 (Y): CB 39.718 39.718 38.673 1.045 RESID 13 (Y): H 7.616 7.616 7.818 -0.202 RESID 14 (G): CA 46.708 46.708 45.880 0.828 RESID 14 (G): H 7.825 7.825 8.102 -0.277 RESID 15 (T): HA 4.690 4.690 4.559 0.131 RESID 15 (T): CA 60.074 60.074 60.792 -0.718 RESID 15 (T): CB 71.665 71.665 70.741 0.924 RESID 15 (T): H 7.618 7.618 7.951 -0.333 RESID 16 (K): HA 4.556 4.556 4.508 0.048 RESID 16 (K): CA 54.782 54.782 56.013 -1.231 RESID 16 (K): CB 34.305 34.305 32.724 1.581 RESID 16 (K): H 8.873 8.873 8.573 0.300 RESID 17 (G): CA 44.600 44.600 44.045 0.554 RESID 17 (G): H 8.283 8.283 8.029 0.254 RESID 18 (P): HA 4.579 4.579 4.519 0.060 RESID 18 (P): CA 62.799 62.799 62.563 0.236 RESID 18 (P): CB 33.234 33.234 32.757 0.477 RESID 19 (G): CA 43.985 43.985 43.594 0.391 RESID 19 (G): H 8.535 8.535 8.430 0.105 RESID 20 (C): HA 4.982 4.982 4.831 0.151 RESID 20 (C): CA 55.904 55.904 59.080 -3.176 RESID 20 (C): CB 39.643 39.643 25.823 13.820 RESID 20 (C): H 9.178 9.178 8.626 0.552 RESID 21 (C): HA 4.434 4.434 4.183 0.251 RESID 21 (C): CA 56.857 56.857 60.544 -3.687 RESID 21 (C): CB 39.151 39.151 27.040 12.111 RESID 21 (C): H 9.959 9.959 8.999 0.960 RESID 22 (N): HA 4.831 4.831 4.736 0.095 RESID 22 (N): CA 52.786 52.786 53.387 -0.601 RESID 22 (N): CB 41.225 41.225 39.241 1.984 RESID 22 (N): H 8.699 8.699 8.250 0.449 RESID 23 (G): CA 45.394 45.394 44.636 0.758 RESID 23 (G): H 8.394 8.394 8.062 0.332 RESID 24 (K): HA 4.488 4.488 4.603 -0.115 RESID 24 (K): CA 55.015 55.015 55.457 -0.442 RESID 24 (K): CB 35.233 35.233 33.586 1.647 RESID 24 (K): H 8.189 8.189 8.098 0.091 RESID 25 (C): HA 4.701 4.701 4.604 0.097 RESID 25 (C): CA 55.336 55.336 59.640 -4.304 RESID 25 (C): CB 38.089 38.089 27.072 11.017 RESID 25 (C): H 8.928 8.928 8.808 0.120 RESID 26 (I): HA 4.249 4.249 4.266 -0.017 RESID 26 (I): CA 60.017 60.017 60.214 -0.197 RESID 26 (I): CB 38.295 38.295 39.156 -0.861 RESID 26 (I): H 8.272 8.272 8.984 -0.712 RESID 27 (C): HA 5.292 5.292 4.609 0.683 RESID 27 (C): CA 54.607 54.607 58.267 -3.660 RESID 27 (C): CB 46.328 46.328 25.964 20.364 RESID 27 (C): H 8.782 8.782 8.664 0.118 RESID 28 (R): HA 4.566 4.566 4.688 -0.122 RESID 28 (R): CA 55.129 55.129 55.419 -0.290 RESID 28 (R): CB 32.925 32.925 34.261 -1.335 RESID 28 (R): H 8.644 8.644 8.576 0.068 RESID 29 (T): HA 4.573 4.573 5.358 -0.785 RESID 29 (T): CA 62.315 62.315 61.045 1.270 RESID 29 (T): CB 69.965 69.965 69.949 0.016 RESID 29 (T): H 8.551 8.551 8.347 0.204 RESID 30 (V): HA 4.444 4.444 4.659 -0.215 RESID 30 (V): CA 60.186 60.186 58.495 1.691 RESID 30 (V): CB 32.749 32.749 34.092 -1.343 RESID 30 (V): H 8.578 8.578 8.298 0.280 RESID 31 (P): HA 4.351 4.351 4.246 0.105 RESID 31 (P): CA 64.468 64.468 64.965 -0.497 RESID 31 (P): CB 32.294 32.294 31.362 0.932 RESID 32 (R): HA 4.135 4.135 4.298 -0.163 RESID 32 (R): CA 57.993 57.993 55.764 2.229 RESID 32 (R): CB 29.785 29.785 27.891 1.894 RESID 32 (R): H 8.658 8.658 7.909 0.749 RESID 33 (K): HA 4.395 4.395 4.005 0.390 RESID 33 (K): CA 56.622 56.622 57.146 -0.524 RESID 33 (K): CB 33.815 33.815 31.428 2.387 RESID 33 (K): H 8.200 8.200 8.591 -0.391 RESID 34 (G): CA 46.119 46.119 44.519 1.600 RESID 34 (G): H 8.501 8.501 8.366 0.135 RESID 35 (V): HA 4.417 4.417 4.010 0.407 RESID 35 (V): CA 60.474 60.474 60.385 0.089 RESID 35 (V): CB 34.629 34.629 30.627 4.002 RESID 35 (V): H 7.317 7.317 7.528 -0.211 RESID 36 (N): HA 5.145 5.145 4.498 0.647 RESID 36 (N): CA 53.013 53.013 54.222 -1.209 RESID 36 (N): CB 40.500 40.500 37.026 3.474 RESID 36 (N): H 8.789 8.789 8.167 0.622 RESID 37 (S): HA 4.656 4.656 4.623 0.033 RESID 37 (S): CA 57.429 57.429 57.783 -0.354 RESID 37 (S): CB 64.251 64.251 63.658 0.593 RESID 37 (S): H 8.774 8.774 8.100 0.674 RESID 38 (C): HA 5.566 5.566 4.894 0.672 RESID 38 (C): CA 55.624 55.624 58.243 -2.619 RESID 38 (C): CB 48.350 48.350 26.701 21.649 RESID 38 (C): H 8.973 8.973 8.810 0.163 RESID 39 (R): HA 5.120 5.120 4.754 0.366 RESID 39 (R): CA 54.635 54.635 54.106 0.529 RESID 39 (R): CB 36.013 36.013 32.407 3.606 RESID 39 (R): H 8.787 8.787 8.391 0.396 RESID 40 (C): HA 4.925 4.925 4.499 0.426 RESID 40 (C): CA 56.037 56.037 60.855 -4.817 RESID 40 (C): CB 39.651 39.651 26.487 13.164 RESID 40 (C): H 8.580 8.580 8.491 0.089 N HA C CA CB H RESID 3 (S): ----- 0.013 ----- 0.174 0.242 0.520 RESID 4 (K): ----- -0.236 ----- 0.862 ----- -0.012 RESID 5 (N): ----- -0.074 ----- 0.956 0.153 0.236 RESID 6 (E): ----- -0.090 ----- 1.156 -0.591 0.332 RESID 7 (R): ----- -0.108 ----- 1.195 1.317 0.063 RESID 8 (C): ----- 0.269 ----- -3.764 17.480 -0.866 RESID 9 (G): ----- ----- ----- 0.032 ----- -0.426 RESID 10 (N): ----- -0.190 ----- -0.259 1.234 -0.522 RESID 11 (A): ----- 0.088 ----- 0.317 -0.210 0.505 RESID 12 (L): ----- 0.003 ----- -0.184 -1.103 -0.315 RESID 13 (Y): ----- -0.098 ----- 0.086 1.045 -0.202 RESID 14 (G): ----- ----- ----- 0.828 ----- -0.277 RESID 15 (T): ----- 0.131 ----- -0.718 0.924 -0.333 RESID 16 (K): ----- 0.048 ----- -1.231 1.581 0.300 RESID 17 (G): ----- ----- ----- 0.554 ----- 0.254 RESID 18 (P): ----- 0.060 ----- 0.236 0.477 ----- RESID 19 (G): ----- ----- ----- 0.391 ----- 0.105 RESID 20 (C): ----- 0.151 ----- -3.176 13.820 0.552 RESID 21 (C): ----- 0.251 ----- -3.687 12.111 0.960 RESID 22 (N): ----- 0.095 ----- -0.601 1.984 0.449 RESID 23 (G): ----- ----- ----- 0.758 ----- 0.332 RESID 24 (K): ----- -0.115 ----- -0.442 1.647 0.091 RESID 25 (C): ----- 0.097 ----- -4.304 11.017 0.120 RESID 26 (I): ----- -0.017 ----- -0.197 -0.861 -0.712 RESID 27 (C): ----- 0.683 ----- -3.660 20.364 0.118 RESID 28 (R): ----- -0.122 ----- -0.290 -1.335 0.068 RESID 29 (T): ----- -0.785 ----- 1.270 0.016 0.204 RESID 30 (V): ----- -0.215 ----- 1.691 -1.343 0.280 RESID 31 (P): ----- 0.105 ----- -0.497 0.932 ----- RESID 32 (R): ----- -0.163 ----- 2.229 1.894 0.749 RESID 33 (K): ----- 0.390 ----- -0.524 2.387 -0.391 RESID 34 (G): ----- ----- ----- 1.600 ----- 0.135 RESID 35 (V): ----- 0.407 ----- 0.089 4.002 -0.211 RESID 36 (N): ----- 0.647 ----- -1.209 3.474 0.622 RESID 37 (S): ----- 0.033 ----- -0.354 0.593 0.674 RESID 38 (C): ----- 0.672 ----- -2.619 21.649 0.163 RESID 39 (R): ----- 0.366 ----- 0.529 3.606 0.396 RESID 40 (C): ----- 0.426 ----- -4.817 13.164 0.089 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 45 Average Difference: -0.038 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.780 ppm Count: 39 Average Difference: 0.460 +/- 1.742 ppm DATA CS_STAT_INFO CB RMS: 7.704 ppm Count: 32 Average Difference: -4.190 +/- 6.568 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 37 Average Difference: -0.140 +/- 0.440 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.475 0.263 RESID 2 (A): CA 51.709 51.709 51.703 0.006 RESID 2 (A): CB 21.586 21.586 20.251 1.335 RESID 2 (A): H 9.549 9.549 8.215 1.334 RESID 3 (S): HA 4.413 4.413 4.763 -0.350 RESID 3 (S): CA 58.103 58.103 56.864 1.239 RESID 3 (S): CB 64.407 64.407 65.363 -0.956 RESID 3 (S): H 9.174 9.174 8.474 0.700 RESID 4 (K): HA 3.751 3.751 4.026 -0.275 RESID 4 (K): CA 59.020 59.020 57.967 1.053 RESID 4 (K): H 8.275 8.275 8.337 -0.062 RESID 5 (N): HA 4.366 4.366 4.438 -0.072 RESID 5 (N): CA 55.761 55.761 55.135 0.626 RESID 5 (N): CB 38.046 38.046 37.630 0.416 RESID 5 (N): H 9.046 9.046 8.876 0.170 RESID 6 (E): HA 4.461 4.461 4.552 -0.091 RESID 6 (E): CA 55.983 55.983 54.816 1.167 RESID 6 (E): CB 31.173 31.173 31.489 -0.316 RESID 6 (E): H 8.024 8.024 7.657 0.367 RESID 7 (R): HA 4.641 4.641 4.444 0.197 RESID 7 (R): CA 57.262 57.262 57.099 0.163 RESID 7 (R): CB 30.703 30.703 30.900 -0.197 RESID 7 (R): H 8.466 8.466 8.587 -0.121 RESID 8 (C): HA 5.089 5.089 4.828 0.261 RESID 8 (C): CA 52.465 52.465 56.297 -3.832 RESID 8 (C): CB 48.107 48.107 31.242 16.864 RESID 8 (C): H 7.408 7.408 8.446 -1.038 RESID 9 (G): CA 43.986 43.986 43.948 0.038 RESID 9 (G): H 8.194 8.194 8.827 -0.633 RESID 10 (N): HA 4.715 4.715 4.931 -0.216 RESID 10 (N): CA 52.895 52.895 53.096 -0.201 RESID 10 (N): CB 42.114 42.114 40.679 1.435 RESID 10 (N): H 8.083 8.083 8.623 -0.540 RESID 11 (A): HA 4.194 4.194 4.100 0.094 RESID 11 (A): CA 55.288 55.288 54.977 0.311 RESID 11 (A): CB 18.639 18.639 18.877 -0.238 RESID 11 (A): H 9.249 9.249 8.767 0.482 RESID 12 (L): HA 4.092 4.092 4.059 0.033 RESID 12 (L): CA 57.320 57.320 57.433 -0.113 RESID 12 (L): CB 41.383 41.383 42.466 -1.083 RESID 12 (L): H 8.145 8.145 8.444 -0.299 RESID 13 (Y): HA 4.515 4.515 4.621 -0.106 RESID 13 (Y): CA 57.712 57.712 57.794 -0.081 RESID 13 (Y): CB 39.718 39.718 38.405 1.313 RESID 13 (Y): H 7.616 7.616 7.743 -0.127 RESID 14 (G): CA 46.708 46.708 46.131 0.577 RESID 14 (G): H 7.825 7.825 7.913 -0.088 RESID 15 (T): HA 4.690 4.690 4.615 0.075 RESID 15 (T): CA 60.074 60.074 60.294 -0.220 RESID 15 (T): CB 71.665 71.665 71.175 0.490 RESID 15 (T): H 7.618 7.618 7.914 -0.296 RESID 16 (K): HA 4.556 4.556 4.701 -0.145 RESID 16 (K): CA 54.782 54.782 56.080 -1.298 RESID 16 (K): CB 34.305 34.305 33.944 0.361 RESID 16 (K): H 8.873 8.873 8.799 0.074 RESID 17 (G): CA 44.600 44.600 44.561 0.039 RESID 17 (G): H 8.283 8.283 8.172 0.111 RESID 18 (P): HA 4.579 4.579 4.564 0.015 RESID 18 (P): CA 62.799 62.799 62.559 0.240 RESID 18 (P): CB 33.234 33.234 32.895 0.340 RESID 19 (G): CA 43.985 43.985 44.112 -0.127 RESID 19 (G): H 8.535 8.535 8.435 0.099 RESID 20 (C): HA 4.982 4.982 5.111 -0.129 RESID 20 (C): CA 55.904 55.904 58.593 -2.689 RESID 20 (C): CB 39.643 39.643 28.971 10.672 RESID 20 (C): H 9.178 9.178 8.250 0.928 RESID 21 (C): HA 4.434 4.434 4.297 0.137 RESID 21 (C): CA 56.857 56.857 59.723 -2.866 RESID 21 (C): CB 39.151 39.151 27.405 11.746 RESID 21 (C): H 9.959 9.959 8.982 0.977 RESID 22 (N): HA 4.831 4.831 4.742 0.089 RESID 22 (N): CA 52.786 52.786 52.496 0.290 RESID 22 (N): CB 41.225 41.225 38.408 2.817 RESID 22 (N): H 8.699 8.699 8.185 0.514 RESID 23 (G): CA 45.394 45.394 44.715 0.679 RESID 23 (G): H 8.394 8.394 7.967 0.427 RESID 24 (K): HA 4.488 4.488 4.594 -0.106 RESID 24 (K): CA 55.015 55.015 55.489 -0.474 RESID 24 (K): CB 35.233 35.233 34.881 0.352 RESID 24 (K): H 8.189 8.189 8.209 -0.020 RESID 25 (C): HA 4.701 4.701 4.344 0.357 RESID 25 (C): CA 55.336 55.336 59.712 -4.376 RESID 25 (C): CB 38.089 38.089 26.888 11.201 RESID 25 (C): H 8.928 8.928 8.775 0.153 RESID 26 (I): HA 4.249 4.249 4.177 0.072 RESID 26 (I): CA 60.017 60.017 59.156 0.861 RESID 26 (I): CB 38.295 38.295 36.296 1.999 RESID 26 (I): H 8.272 8.272 8.807 -0.535 RESID 27 (C): HA 5.292 5.292 4.405 0.887 RESID 27 (C): CA 54.607 54.607 58.689 -4.082 RESID 27 (C): CB 46.328 46.328 24.982 21.346 RESID 27 (C): H 8.782 8.782 8.311 0.471 RESID 28 (R): HA 4.566 4.566 4.584 -0.018 RESID 28 (R): CA 55.129 55.129 54.543 0.586 RESID 28 (R): CB 32.925 32.925 33.880 -0.955 RESID 28 (R): H 8.644 8.644 8.783 -0.139 RESID 29 (T): HA 4.573 4.573 5.334 -0.761 RESID 29 (T): CA 62.315 62.315 61.256 1.059 RESID 29 (T): CB 69.965 69.965 69.557 0.408 RESID 29 (T): H 8.551 8.551 8.300 0.251 RESID 30 (V): HA 4.444 4.444 4.745 -0.301 RESID 30 (V): CA 60.186 60.186 57.863 2.323 RESID 30 (V): CB 32.749 32.749 34.558 -1.809 RESID 30 (V): H 8.578 8.578 8.221 0.357 RESID 31 (P): HA 4.351 4.351 4.194 0.157 RESID 31 (P): CA 64.468 64.468 64.906 -0.438 RESID 31 (P): CB 32.294 32.294 31.819 0.475 RESID 32 (R): HA 4.135 4.135 4.208 -0.073 RESID 32 (R): CA 57.993 57.993 56.330 1.663 RESID 32 (R): CB 29.785 29.785 28.793 0.992 RESID 32 (R): H 8.658 8.658 8.018 0.640 RESID 33 (K): HA 4.395 4.395 3.977 0.418 RESID 33 (K): CA 56.622 56.622 57.238 -0.616 RESID 33 (K): CB 33.815 33.815 29.945 3.870 RESID 33 (K): H 8.200 8.200 8.576 -0.376 RESID 34 (G): CA 46.119 46.119 44.861 1.258 RESID 34 (G): H 8.501 8.501 8.122 0.379 RESID 35 (V): HA 4.417 4.417 4.075 0.342 RESID 35 (V): CA 60.474 60.474 59.422 1.052 RESID 35 (V): CB 34.629 34.629 29.681 4.948 RESID 35 (V): H 7.317 7.317 7.856 -0.539 RESID 36 (N): HA 5.145 5.145 4.425 0.720 RESID 36 (N): CA 53.013 53.013 54.034 -1.021 RESID 36 (N): CB 40.500 40.500 37.763 2.737 RESID 36 (N): H 8.789 8.789 8.343 0.446 RESID 37 (S): HA 4.656 4.656 4.519 0.137 RESID 37 (S): CA 57.429 57.429 58.978 -1.549 RESID 37 (S): CB 64.251 64.251 63.665 0.586 RESID 37 (S): H 8.774 8.774 8.051 0.723 RESID 38 (C): HA 5.566 5.566 4.814 0.752 RESID 38 (C): CA 55.624 55.624 58.148 -2.524 RESID 38 (C): CB 48.350 48.350 26.261 22.089 RESID 38 (C): H 8.973 8.973 8.849 0.124 RESID 39 (R): HA 5.120 5.120 4.794 0.326 RESID 39 (R): CA 54.635 54.635 54.535 0.100 RESID 39 (R): CB 36.013 36.013 32.809 3.204 RESID 39 (R): H 8.787 8.787 8.419 0.368 RESID 40 (C): HA 4.925 4.925 4.486 0.439 RESID 40 (C): CA 56.037 56.037 61.294 -5.257 RESID 40 (C): CB 39.651 39.651 25.704 13.947 RESID 40 (C): H 8.580 8.580 8.805 -0.225 N HA C CA CB H RESID 3 (S): ----- -0.350 ----- 1.239 -0.956 0.700 RESID 4 (K): ----- -0.275 ----- 1.053 ----- -0.062 RESID 5 (N): ----- -0.072 ----- 0.626 0.416 0.170 RESID 6 (E): ----- -0.091 ----- 1.167 -0.316 0.367 RESID 7 (R): ----- 0.197 ----- 0.163 -0.197 -0.121 RESID 8 (C): ----- 0.261 ----- -3.832 16.864 -1.038 RESID 9 (G): ----- ----- ----- 0.038 ----- -0.633 RESID 10 (N): ----- -0.216 ----- -0.201 1.435 -0.540 RESID 11 (A): ----- 0.094 ----- 0.311 -0.238 0.482 RESID 12 (L): ----- 0.033 ----- -0.113 -1.083 -0.299 RESID 13 (Y): ----- -0.106 ----- -0.081 1.313 -0.127 RESID 14 (G): ----- ----- ----- 0.577 ----- -0.088 RESID 15 (T): ----- 0.075 ----- -0.220 0.490 -0.296 RESID 16 (K): ----- -0.145 ----- -1.298 0.361 0.074 RESID 17 (G): ----- ----- ----- 0.039 ----- 0.111 RESID 18 (P): ----- 0.015 ----- 0.240 0.340 ----- RESID 19 (G): ----- ----- ----- -0.127 ----- 0.099 RESID 20 (C): ----- -0.129 ----- -2.689 10.672 0.928 RESID 21 (C): ----- 0.137 ----- -2.866 11.746 0.977 RESID 22 (N): ----- 0.089 ----- 0.290 2.817 0.514 RESID 23 (G): ----- ----- ----- 0.679 ----- 0.427 RESID 24 (K): ----- -0.106 ----- -0.474 0.352 -0.020 RESID 25 (C): ----- 0.357 ----- -4.376 11.201 0.153 RESID 26 (I): ----- 0.072 ----- 0.861 1.999 -0.535 RESID 27 (C): ----- 0.887 ----- -4.082 21.346 0.471 RESID 28 (R): ----- -0.018 ----- 0.586 -0.955 -0.139 RESID 29 (T): ----- -0.761 ----- 1.059 0.408 0.251 RESID 30 (V): ----- -0.301 ----- 2.323 -1.809 0.357 RESID 31 (P): ----- 0.157 ----- -0.438 0.475 ----- RESID 32 (R): ----- -0.073 ----- 1.663 0.992 0.640 RESID 33 (K): ----- 0.418 ----- -0.616 3.870 -0.376 RESID 34 (G): ----- ----- ----- 1.258 ----- 0.379 RESID 35 (V): ----- 0.342 ----- 1.052 4.948 -0.539 RESID 36 (N): ----- 0.720 ----- -1.021 2.737 0.446 RESID 37 (S): ----- 0.137 ----- -1.549 0.586 0.723 RESID 38 (C): ----- 0.752 ----- -2.524 22.089 0.124 RESID 39 (R): ----- 0.326 ----- 0.100 3.204 0.368 RESID 40 (C): ----- 0.439 ----- -5.257 13.947 -0.225 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 45 Average Difference: -0.054 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.787 ppm Count: 39 Average Difference: 0.421 +/- 1.759 ppm DATA CS_STAT_INFO CB RMS: 7.672 ppm Count: 32 Average Difference: -4.075 +/- 6.605 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 37 Average Difference: -0.137 +/- 0.497 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.454 0.284 RESID 2 (A): CA 51.709 51.709 51.746 -0.037 RESID 2 (A): CB 21.586 21.586 19.908 1.678 RESID 2 (A): H 9.549 9.549 8.557 0.992 RESID 3 (S): HA 4.413 4.413 4.509 -0.096 RESID 3 (S): CA 58.103 58.103 57.519 0.584 RESID 3 (S): CB 64.407 64.407 64.205 0.202 RESID 3 (S): H 9.174 9.174 8.700 0.474 RESID 4 (K): HA 3.751 3.751 3.983 -0.232 RESID 4 (K): CA 59.020 59.020 58.677 0.343 RESID 4 (K): H 8.275 8.275 8.443 -0.168 RESID 5 (N): HA 4.366 4.366 4.534 -0.168 RESID 5 (N): CA 55.761 55.761 54.512 1.249 RESID 5 (N): CB 38.046 38.046 37.995 0.051 RESID 5 (N): H 9.046 9.046 8.614 0.432 RESID 6 (E): HA 4.461 4.461 4.453 0.008 RESID 6 (E): CA 55.983 55.983 54.984 0.999 RESID 6 (E): CB 31.173 31.173 31.685 -0.512 RESID 6 (E): H 8.024 8.024 7.836 0.188 RESID 7 (R): HA 4.641 4.641 4.458 0.183 RESID 7 (R): CA 57.262 57.262 55.997 1.265 RESID 7 (R): CB 30.703 30.703 29.331 1.372 RESID 7 (R): H 8.466 8.466 8.417 0.049 RESID 8 (C): HA 5.089 5.089 5.377 -0.288 RESID 8 (C): CA 52.465 52.465 56.255 -3.790 RESID 8 (C): CB 48.107 48.107 30.793 17.314 RESID 8 (C): H 7.408 7.408 8.348 -0.940 RESID 9 (G): CA 43.986 43.986 44.199 -0.213 RESID 9 (G): H 8.194 8.194 8.393 -0.199 RESID 10 (N): HA 4.715 4.715 4.933 -0.218 RESID 10 (N): CA 52.895 52.895 53.113 -0.218 RESID 10 (N): CB 42.114 42.114 41.394 0.720 RESID 10 (N): H 8.083 8.083 8.265 -0.182 RESID 11 (A): HA 4.194 4.194 4.186 0.008 RESID 11 (A): CA 55.288 55.288 54.732 0.556 RESID 11 (A): CB 18.639 18.639 18.741 -0.102 RESID 11 (A): H 9.249 9.249 8.935 0.314 RESID 12 (L): HA 4.092 4.092 4.002 0.090 RESID 12 (L): CA 57.320 57.320 57.560 -0.240 RESID 12 (L): CB 41.383 41.383 42.435 -1.052 RESID 12 (L): H 8.145 8.145 8.594 -0.449 RESID 13 (Y): HA 4.515 4.515 4.629 -0.114 RESID 13 (Y): CA 57.712 57.712 58.136 -0.424 RESID 13 (Y): CB 39.718 39.718 38.926 0.792 RESID 13 (Y): H 7.616 7.616 7.875 -0.259 RESID 14 (G): CA 46.708 46.708 45.265 1.443 RESID 14 (G): H 7.825 7.825 7.896 -0.071 RESID 15 (T): HA 4.690 4.690 4.620 0.070 RESID 15 (T): CA 60.074 60.074 60.614 -0.540 RESID 15 (T): CB 71.665 71.665 70.504 1.161 RESID 15 (T): H 7.618 7.618 7.976 -0.358 RESID 16 (K): HA 4.556 4.556 4.543 0.013 RESID 16 (K): CA 54.782 54.782 55.229 -0.447 RESID 16 (K): CB 34.305 34.305 31.190 3.115 RESID 16 (K): H 8.873 8.873 8.470 0.403 RESID 17 (G): CA 44.600 44.600 43.449 1.151 RESID 17 (G): H 8.283 8.283 7.397 0.886 RESID 18 (P): HA 4.579 4.579 4.415 0.164 RESID 18 (P): CA 62.799 62.799 62.782 0.017 RESID 18 (P): CB 33.234 33.234 33.054 0.180 RESID 19 (G): CA 43.985 43.985 43.632 0.353 RESID 19 (G): H 8.535 8.535 8.443 0.092 RESID 20 (C): HA 4.982 4.982 4.498 0.484 RESID 20 (C): CA 55.904 55.904 60.049 -4.145 RESID 20 (C): CB 39.643 39.643 25.926 13.717 RESID 20 (C): H 9.178 9.178 8.837 0.341 RESID 21 (C): HA 4.434 4.434 4.241 0.193 RESID 21 (C): CA 56.857 56.857 60.799 -3.942 RESID 21 (C): CB 39.151 39.151 27.344 11.807 RESID 21 (C): H 9.959 9.959 8.962 0.997 RESID 22 (N): HA 4.831 4.831 4.742 0.089 RESID 22 (N): CA 52.786 52.786 52.814 -0.028 RESID 22 (N): CB 41.225 41.225 38.178 3.047 RESID 22 (N): H 8.699 8.699 8.178 0.521 RESID 23 (G): CA 45.394 45.394 45.075 0.319 RESID 23 (G): H 8.394 8.394 8.023 0.371 RESID 24 (K): HA 4.488 4.488 4.510 -0.022 RESID 24 (K): CA 55.015 55.015 55.707 -0.692 RESID 24 (K): CB 35.233 35.233 34.391 0.842 RESID 24 (K): H 8.189 8.189 8.236 -0.047 RESID 25 (C): HA 4.701 4.701 4.402 0.299 RESID 25 (C): CA 55.336 55.336 59.337 -4.001 RESID 25 (C): CB 38.089 38.089 26.588 11.501 RESID 25 (C): H 8.928 8.928 8.849 0.079 RESID 26 (I): HA 4.249 4.249 4.124 0.125 RESID 26 (I): CA 60.017 60.017 59.614 0.403 RESID 26 (I): CB 38.295 38.295 35.571 2.724 RESID 26 (I): H 8.272 8.272 8.945 -0.673 RESID 27 (C): HA 5.292 5.292 4.574 0.718 RESID 27 (C): CA 54.607 54.607 58.345 -3.738 RESID 27 (C): CB 46.328 46.328 26.544 19.784 RESID 27 (C): H 8.782 8.782 8.340 0.442 RESID 28 (R): HA 4.566 4.566 4.710 -0.144 RESID 28 (R): CA 55.129 55.129 55.094 0.035 RESID 28 (R): CB 32.925 32.925 34.302 -1.377 RESID 28 (R): H 8.644 8.644 8.459 0.185 RESID 29 (T): HA 4.573 4.573 4.974 -0.401 RESID 29 (T): CA 62.315 62.315 60.862 1.453 RESID 29 (T): CB 69.965 69.965 69.957 0.008 RESID 29 (T): H 8.551 8.551 8.305 0.246 RESID 30 (V): HA 4.444 4.444 4.479 -0.035 RESID 30 (V): CA 60.186 60.186 59.022 1.164 RESID 30 (V): CB 32.749 32.749 34.717 -1.968 RESID 30 (V): H 8.578 8.578 8.477 0.101 RESID 31 (P): HA 4.351 4.351 4.234 0.117 RESID 31 (P): CA 64.468 64.468 64.916 -0.448 RESID 31 (P): CB 32.294 32.294 31.877 0.417 RESID 32 (R): HA 4.135 4.135 4.177 -0.042 RESID 32 (R): CA 57.993 57.993 56.248 1.745 RESID 32 (R): CB 29.785 29.785 28.819 0.966 RESID 32 (R): H 8.658 8.658 7.988 0.670 RESID 33 (K): HA 4.395 4.395 3.973 0.422 RESID 33 (K): CA 56.622 56.622 57.352 -0.730 RESID 33 (K): CB 33.815 33.815 29.194 4.621 RESID 33 (K): H 8.200 8.200 8.410 -0.210 RESID 34 (G): CA 46.119 46.119 44.432 1.687 RESID 34 (G): H 8.501 8.501 8.330 0.171 RESID 35 (V): HA 4.417 4.417 4.047 0.370 RESID 35 (V): CA 60.474 60.474 61.112 -0.638 RESID 35 (V): CB 34.629 34.629 30.811 3.818 RESID 35 (V): H 7.317 7.317 7.959 -0.642 RESID 36 (N): HA 5.145 5.145 4.326 0.819 RESID 36 (N): CA 53.013 53.013 54.039 -1.026 RESID 36 (N): CB 40.500 40.500 36.178 4.322 RESID 36 (N): H 8.789 8.789 8.360 0.429 RESID 37 (S): HA 4.656 4.656 4.493 0.163 RESID 37 (S): CA 57.429 57.429 58.294 -0.865 RESID 37 (S): CB 64.251 64.251 63.461 0.790 RESID 37 (S): H 8.774 8.774 8.039 0.735 RESID 38 (C): HA 5.566 5.566 4.888 0.678 RESID 38 (C): CA 55.624 55.624 57.794 -2.170 RESID 38 (C): CB 48.350 48.350 27.497 20.853 RESID 38 (C): H 8.973 8.973 8.764 0.209 RESID 39 (R): HA 5.120 5.120 5.101 0.019 RESID 39 (R): CA 54.635 54.635 53.569 1.066 RESID 39 (R): CB 36.013 36.013 31.840 4.173 RESID 39 (R): H 8.787 8.787 8.357 0.430 RESID 40 (C): HA 4.925 4.925 4.317 0.608 RESID 40 (C): CA 56.037 56.037 61.535 -5.498 RESID 40 (C): CB 39.651 39.651 25.034 14.617 RESID 40 (C): H 8.580 8.580 8.590 -0.010 N HA C CA CB H RESID 3 (S): ----- -0.096 ----- 0.584 0.202 0.474 RESID 4 (K): ----- -0.232 ----- 0.343 ----- -0.168 RESID 5 (N): ----- -0.168 ----- 1.249 0.051 0.432 RESID 6 (E): ----- 0.008 ----- 0.999 -0.512 0.188 RESID 7 (R): ----- 0.183 ----- 1.265 1.372 0.049 RESID 8 (C): ----- -0.288 ----- -3.790 17.314 -0.940 RESID 9 (G): ----- ----- ----- -0.213 ----- -0.199 RESID 10 (N): ----- -0.218 ----- -0.218 0.720 -0.182 RESID 11 (A): ----- 0.008 ----- 0.556 -0.102 0.314 RESID 12 (L): ----- 0.090 ----- -0.240 -1.052 -0.449 RESID 13 (Y): ----- -0.114 ----- -0.424 0.792 -0.259 RESID 14 (G): ----- ----- ----- 1.443 ----- -0.071 RESID 15 (T): ----- 0.070 ----- -0.540 1.161 -0.358 RESID 16 (K): ----- 0.013 ----- -0.447 3.115 0.403 RESID 17 (G): ----- ----- ----- 1.151 ----- 0.886 RESID 18 (P): ----- 0.164 ----- 0.017 0.180 ----- RESID 19 (G): ----- ----- ----- 0.353 ----- 0.092 RESID 20 (C): ----- 0.484 ----- -4.145 13.717 0.341 RESID 21 (C): ----- 0.193 ----- -3.942 11.807 0.997 RESID 22 (N): ----- 0.089 ----- -0.028 3.047 0.521 RESID 23 (G): ----- ----- ----- 0.319 ----- 0.371 RESID 24 (K): ----- -0.022 ----- -0.692 0.842 -0.047 RESID 25 (C): ----- 0.299 ----- -4.001 11.501 0.079 RESID 26 (I): ----- 0.125 ----- 0.403 2.724 -0.673 RESID 27 (C): ----- 0.718 ----- -3.738 19.784 0.442 RESID 28 (R): ----- -0.144 ----- 0.035 -1.377 0.185 RESID 29 (T): ----- -0.401 ----- 1.453 0.008 0.246 RESID 30 (V): ----- -0.035 ----- 1.164 -1.968 0.101 RESID 31 (P): ----- 0.117 ----- -0.448 0.417 ----- RESID 32 (R): ----- -0.042 ----- 1.745 0.966 0.670 RESID 33 (K): ----- 0.422 ----- -0.730 4.621 -0.210 RESID 34 (G): ----- ----- ----- 1.687 ----- 0.171 RESID 35 (V): ----- 0.370 ----- -0.638 3.818 -0.642 RESID 36 (N): ----- 0.819 ----- -1.026 4.322 0.429 RESID 37 (S): ----- 0.163 ----- -0.865 0.790 0.735 RESID 38 (C): ----- 0.678 ----- -2.170 20.853 0.209 RESID 39 (R): ----- 0.019 ----- 1.066 4.173 0.430 RESID 40 (C): ----- 0.608 ----- -5.498 14.617 -0.010 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 45 Average Difference: -0.062 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.864 ppm Count: 39 Average Difference: 0.461 +/- 1.829 ppm DATA CS_STAT_INFO CB RMS: 7.736 ppm Count: 32 Average Difference: -4.362 +/- 6.491 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 37 Average Difference: -0.150 +/- 0.448 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.652 0.086 RESID 2 (A): CA 51.709 51.709 51.602 0.107 RESID 2 (A): CB 21.586 21.586 19.860 1.726 RESID 2 (A): H 9.549 9.549 8.593 0.956 RESID 3 (S): HA 4.413 4.413 4.452 -0.039 RESID 3 (S): CA 58.103 58.103 56.737 1.366 RESID 3 (S): CB 64.407 64.407 64.360 0.047 RESID 3 (S): H 9.174 9.174 8.537 0.637 RESID 4 (K): HA 3.751 3.751 4.002 -0.251 RESID 4 (K): CA 59.020 59.020 57.890 1.130 RESID 4 (K): H 8.275 8.275 8.502 -0.227 RESID 5 (N): HA 4.366 4.366 4.347 0.019 RESID 5 (N): CA 55.761 55.761 54.979 0.782 RESID 5 (N): CB 38.046 38.046 38.099 -0.053 RESID 5 (N): H 9.046 9.046 8.783 0.263 RESID 6 (E): HA 4.461 4.461 4.504 -0.043 RESID 6 (E): CA 55.983 55.983 54.723 1.260 RESID 6 (E): CB 31.173 31.173 30.848 0.325 RESID 6 (E): H 8.024 8.024 7.628 0.396 RESID 7 (R): HA 4.641 4.641 4.364 0.277 RESID 7 (R): CA 57.262 57.262 57.066 0.196 RESID 7 (R): CB 30.703 30.703 30.415 0.288 RESID 7 (R): H 8.466 8.466 8.522 -0.056 RESID 8 (C): HA 5.089 5.089 5.432 -0.343 RESID 8 (C): CA 52.465 52.465 55.746 -3.281 RESID 8 (C): CB 48.107 48.107 31.317 16.790 RESID 8 (C): H 7.408 7.408 8.382 -0.974 RESID 9 (G): CA 43.986 43.986 44.042 -0.056 RESID 9 (G): H 8.194 8.194 8.660 -0.466 RESID 10 (N): HA 4.715 4.715 4.921 -0.206 RESID 10 (N): CA 52.895 52.895 52.892 0.003 RESID 10 (N): CB 42.114 42.114 41.227 0.887 RESID 10 (N): H 8.083 8.083 8.306 -0.223 RESID 11 (A): HA 4.194 4.194 4.184 0.010 RESID 11 (A): CA 55.288 55.288 54.703 0.585 RESID 11 (A): CB 18.639 18.639 19.058 -0.419 RESID 11 (A): H 9.249 9.249 8.931 0.318 RESID 12 (L): HA 4.092 4.092 4.021 0.071 RESID 12 (L): CA 57.320 57.320 57.303 0.016 RESID 12 (L): CB 41.383 41.383 42.005 -0.622 RESID 12 (L): H 8.145 8.145 8.549 -0.404 RESID 13 (Y): HA 4.515 4.515 4.604 -0.089 RESID 13 (Y): CA 57.712 57.712 57.517 0.195 RESID 13 (Y): CB 39.718 39.718 38.461 1.257 RESID 13 (Y): H 7.616 7.616 7.725 -0.109 RESID 14 (G): CA 46.708 46.708 46.086 0.622 RESID 14 (G): H 7.825 7.825 8.028 -0.203 RESID 15 (T): HA 4.690 4.690 4.645 0.045 RESID 15 (T): CA 60.074 60.074 60.394 -0.320 RESID 15 (T): CB 71.665 71.665 70.751 0.914 RESID 15 (T): H 7.618 7.618 7.929 -0.311 RESID 16 (K): HA 4.556 4.556 4.660 -0.104 RESID 16 (K): CA 54.782 54.782 55.789 -1.007 RESID 16 (K): CB 34.305 34.305 32.266 2.039 RESID 16 (K): H 8.873 8.873 8.822 0.051 RESID 17 (G): CA 44.600 44.600 44.822 -0.222 RESID 17 (G): H 8.283 8.283 8.368 -0.085 RESID 18 (P): HA 4.579 4.579 4.511 0.068 RESID 18 (P): CA 62.799 62.799 62.703 0.096 RESID 18 (P): CB 33.234 33.234 32.952 0.282 RESID 19 (G): CA 43.985 43.985 43.601 0.384 RESID 19 (G): H 8.535 8.535 8.434 0.101 RESID 20 (C): HA 4.982 4.982 4.636 0.346 RESID 20 (C): CA 55.904 55.904 60.213 -4.309 RESID 20 (C): CB 39.643 39.643 26.340 13.303 RESID 20 (C): H 9.178 9.178 8.747 0.431 RESID 21 (C): HA 4.434 4.434 4.243 0.191 RESID 21 (C): CA 56.857 56.857 60.837 -3.981 RESID 21 (C): CB 39.151 39.151 27.921 11.230 RESID 21 (C): H 9.959 9.959 8.866 1.093 RESID 22 (N): HA 4.831 4.831 4.812 0.019 RESID 22 (N): CA 52.786 52.786 53.636 -0.850 RESID 22 (N): CB 41.225 41.225 40.066 1.159 RESID 22 (N): H 8.699 8.699 8.276 0.423 RESID 23 (G): CA 45.394 45.394 45.012 0.382 RESID 23 (G): H 8.394 8.394 8.201 0.193 RESID 24 (K): HA 4.488 4.488 4.614 -0.126 RESID 24 (K): CA 55.015 55.015 55.811 -0.796 RESID 24 (K): CB 35.233 35.233 35.786 -0.553 RESID 24 (K): H 8.189 8.189 8.195 -0.006 RESID 25 (C): HA 4.701 4.701 5.041 -0.340 RESID 25 (C): CA 55.336 55.336 58.397 -3.061 RESID 25 (C): CB 38.089 38.089 28.245 9.844 RESID 25 (C): H 8.928 8.928 8.399 0.529 RESID 26 (I): HA 4.249 4.249 4.454 -0.205 RESID 26 (I): CA 60.017 60.017 59.358 0.659 RESID 26 (I): CB 38.295 38.295 40.750 -2.455 RESID 26 (I): H 8.272 8.272 8.791 -0.519 RESID 27 (C): HA 5.292 5.292 4.503 0.789 RESID 27 (C): CA 54.607 54.607 58.536 -3.929 RESID 27 (C): CB 46.328 46.328 26.414 19.914 RESID 27 (C): H 8.782 8.782 8.666 0.116 RESID 28 (R): HA 4.566 4.566 4.659 -0.093 RESID 28 (R): CA 55.129 55.129 55.436 -0.307 RESID 28 (R): CB 32.925 32.925 34.317 -1.392 RESID 28 (R): H 8.644 8.644 8.271 0.373 RESID 29 (T): HA 4.573 4.573 5.282 -0.709 RESID 29 (T): CA 62.315 62.315 61.337 0.978 RESID 29 (T): CB 69.965 69.965 70.201 -0.236 RESID 29 (T): H 8.551 8.551 8.313 0.238 RESID 30 (V): HA 4.444 4.444 4.579 -0.135 RESID 30 (V): CA 60.186 60.186 58.961 1.225 RESID 30 (V): CB 32.749 32.749 34.863 -2.114 RESID 30 (V): H 8.578 8.578 8.545 0.033 RESID 31 (P): HA 4.351 4.351 4.204 0.147 RESID 31 (P): CA 64.468 64.468 64.853 -0.385 RESID 31 (P): CB 32.294 32.294 31.862 0.432 RESID 32 (R): HA 4.135 4.135 4.196 -0.061 RESID 32 (R): CA 57.993 57.993 56.380 1.613 RESID 32 (R): CB 29.785 29.785 28.857 0.928 RESID 32 (R): H 8.658 8.658 8.115 0.543 RESID 33 (K): HA 4.395 4.395 3.977 0.418 RESID 33 (K): CA 56.622 56.622 57.187 -0.565 RESID 33 (K): CB 33.815 33.815 29.412 4.403 RESID 33 (K): H 8.200 8.200 8.524 -0.324 RESID 34 (G): CA 46.119 46.119 44.472 1.647 RESID 34 (G): H 8.501 8.501 8.133 0.368 RESID 35 (V): HA 4.417 4.417 3.989 0.428 RESID 35 (V): CA 60.474 60.474 60.938 -0.464 RESID 35 (V): CB 34.629 34.629 30.201 4.428 RESID 35 (V): H 7.317 7.317 7.828 -0.511 RESID 36 (N): HA 5.145 5.145 4.508 0.637 RESID 36 (N): CA 53.013 53.013 54.049 -1.036 RESID 36 (N): CB 40.500 40.500 37.828 2.672 RESID 36 (N): H 8.789 8.789 8.202 0.587 RESID 37 (S): HA 4.656 4.656 4.542 0.114 RESID 37 (S): CA 57.429 57.429 58.061 -0.632 RESID 37 (S): CB 64.251 64.251 63.090 1.161 RESID 37 (S): H 8.774 8.774 8.033 0.741 RESID 38 (C): HA 5.566 5.566 5.014 0.552 RESID 38 (C): CA 55.624 55.624 57.849 -2.225 RESID 38 (C): CB 48.350 48.350 27.831 20.519 RESID 38 (C): H 8.973 8.973 8.561 0.412 RESID 39 (R): HA 5.120 5.120 4.987 0.133 RESID 39 (R): CA 54.635 54.635 52.668 1.967 RESID 39 (R): CB 36.013 36.013 32.876 3.137 RESID 39 (R): H 8.787 8.787 8.561 0.226 RESID 40 (C): HA 4.925 4.925 4.953 -0.028 RESID 40 (C): CA 56.037 56.037 59.911 -3.874 RESID 40 (C): CB 39.651 39.651 27.863 11.788 RESID 40 (C): H 8.580 8.580 8.399 0.181 N HA C CA CB H RESID 3 (S): ----- -0.039 ----- 1.366 0.047 0.637 RESID 4 (K): ----- -0.251 ----- 1.130 ----- -0.227 RESID 5 (N): ----- 0.019 ----- 0.782 -0.053 0.263 RESID 6 (E): ----- -0.043 ----- 1.260 0.325 0.396 RESID 7 (R): ----- 0.277 ----- 0.196 0.288 -0.056 RESID 8 (C): ----- -0.343 ----- -3.281 16.790 -0.974 RESID 9 (G): ----- ----- ----- -0.056 ----- -0.466 RESID 10 (N): ----- -0.206 ----- 0.003 0.887 -0.223 RESID 11 (A): ----- 0.010 ----- 0.585 -0.419 0.318 RESID 12 (L): ----- 0.071 ----- 0.016 -0.622 -0.404 RESID 13 (Y): ----- -0.089 ----- 0.195 1.257 -0.109 RESID 14 (G): ----- ----- ----- 0.622 ----- -0.203 RESID 15 (T): ----- 0.045 ----- -0.320 0.914 -0.311 RESID 16 (K): ----- -0.104 ----- -1.007 2.039 0.051 RESID 17 (G): ----- ----- ----- -0.222 ----- -0.085 RESID 18 (P): ----- 0.068 ----- 0.096 0.282 ----- RESID 19 (G): ----- ----- ----- 0.384 ----- 0.101 RESID 20 (C): ----- 0.346 ----- -4.309 13.303 0.431 RESID 21 (C): ----- 0.191 ----- -3.981 11.230 1.093 RESID 22 (N): ----- 0.019 ----- -0.850 1.159 0.423 RESID 23 (G): ----- ----- ----- 0.382 ----- 0.193 RESID 24 (K): ----- -0.126 ----- -0.796 -0.553 -0.006 RESID 25 (C): ----- -0.340 ----- -3.061 9.844 0.529 RESID 26 (I): ----- -0.205 ----- 0.659 -2.455 -0.519 RESID 27 (C): ----- 0.789 ----- -3.929 19.914 0.116 RESID 28 (R): ----- -0.093 ----- -0.307 -1.392 0.373 RESID 29 (T): ----- -0.709 ----- 0.978 -0.236 0.238 RESID 30 (V): ----- -0.135 ----- 1.225 -2.114 0.033 RESID 31 (P): ----- 0.147 ----- -0.385 0.432 ----- RESID 32 (R): ----- -0.061 ----- 1.613 0.928 0.543 RESID 33 (K): ----- 0.418 ----- -0.565 4.403 -0.324 RESID 34 (G): ----- ----- ----- 1.647 ----- 0.368 RESID 35 (V): ----- 0.428 ----- -0.464 4.428 -0.511 RESID 36 (N): ----- 0.637 ----- -1.036 2.672 0.587 RESID 37 (S): ----- 0.114 ----- -0.632 1.161 0.741 RESID 38 (C): ----- 0.552 ----- -2.225 20.519 0.412 RESID 39 (R): ----- 0.133 ----- 1.967 3.137 0.226 RESID 40 (C): ----- -0.028 ----- -3.874 11.788 0.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 45 Average Difference: -0.003 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.704 ppm Count: 39 Average Difference: 0.412 +/- 1.675 ppm DATA CS_STAT_INFO CB RMS: 7.336 ppm Count: 32 Average Difference: -3.801 +/- 6.375 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 37 Average Difference: -0.130 +/- 0.439 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.437 0.301 RESID 2 (A): CA 51.709 51.709 51.744 -0.035 RESID 2 (A): CB 21.586 21.586 20.066 1.520 RESID 2 (A): H 9.549 9.549 8.353 1.196 RESID 3 (S): HA 4.413 4.413 4.627 -0.214 RESID 3 (S): CA 58.103 58.103 57.067 1.036 RESID 3 (S): CB 64.407 64.407 65.414 -1.007 RESID 3 (S): H 9.174 9.174 8.444 0.730 RESID 4 (K): HA 3.751 3.751 3.979 -0.228 RESID 4 (K): CA 59.020 59.020 58.396 0.624 RESID 4 (K): H 8.275 8.275 8.374 -0.099 RESID 5 (N): HA 4.366 4.366 4.413 -0.047 RESID 5 (N): CA 55.761 55.761 55.022 0.739 RESID 5 (N): CB 38.046 38.046 37.952 0.094 RESID 5 (N): H 9.046 9.046 8.845 0.201 RESID 6 (E): HA 4.461 4.461 4.541 -0.080 RESID 6 (E): CA 55.983 55.983 54.794 1.189 RESID 6 (E): CB 31.173 31.173 31.245 -0.072 RESID 6 (E): H 8.024 8.024 7.653 0.371 RESID 7 (R): HA 4.641 4.641 4.348 0.293 RESID 7 (R): CA 57.262 57.262 57.733 -0.471 RESID 7 (R): CB 30.703 30.703 30.420 0.283 RESID 7 (R): H 8.466 8.466 8.546 -0.080 RESID 8 (C): HA 5.089 5.089 5.194 -0.105 RESID 8 (C): CA 52.465 52.465 55.906 -3.441 RESID 8 (C): CB 48.107 48.107 31.442 16.665 RESID 8 (C): H 7.408 7.408 8.383 -0.975 RESID 9 (G): CA 43.986 43.986 44.022 -0.036 RESID 9 (G): H 8.194 8.194 8.560 -0.366 RESID 10 (N): HA 4.715 4.715 4.842 -0.127 RESID 10 (N): CA 52.895 52.895 52.812 0.083 RESID 10 (N): CB 42.114 42.114 41.404 0.710 RESID 10 (N): H 8.083 8.083 8.179 -0.096 RESID 11 (A): HA 4.194 4.194 4.168 0.026 RESID 11 (A): CA 55.288 55.288 54.719 0.569 RESID 11 (A): CB 18.639 18.639 19.061 -0.422 RESID 11 (A): H 9.249 9.249 8.917 0.332 RESID 12 (L): HA 4.092 4.092 4.013 0.079 RESID 12 (L): CA 57.320 57.320 57.335 -0.015 RESID 12 (L): CB 41.383 41.383 41.983 -0.600 RESID 12 (L): H 8.145 8.145 8.452 -0.307 RESID 13 (Y): HA 4.515 4.515 4.590 -0.075 RESID 13 (Y): CA 57.712 57.712 57.615 0.097 RESID 13 (Y): CB 39.718 39.718 38.446 1.272 RESID 13 (Y): H 7.616 7.616 7.780 -0.164 RESID 14 (G): CA 46.708 46.708 45.949 0.759 RESID 14 (G): H 7.825 7.825 8.043 -0.218 RESID 15 (T): HA 4.690 4.690 4.621 0.069 RESID 15 (T): CA 60.074 60.074 60.717 -0.643 RESID 15 (T): CB 71.665 71.665 70.502 1.163 RESID 15 (T): H 7.618 7.618 7.913 -0.295 RESID 16 (K): HA 4.556 4.556 4.545 0.011 RESID 16 (K): CA 54.782 54.782 55.041 -0.259 RESID 16 (K): CB 34.305 34.305 31.032 3.273 RESID 16 (K): H 8.873 8.873 8.565 0.308 RESID 17 (G): CA 44.600 44.600 43.234 1.366 RESID 17 (G): H 8.283 8.283 7.599 0.684 RESID 18 (P): HA 4.579 4.579 4.469 0.110 RESID 18 (P): CA 62.799 62.799 62.651 0.148 RESID 18 (P): CB 33.234 33.234 33.174 0.060 RESID 19 (G): CA 43.985 43.985 43.965 0.021 RESID 19 (G): H 8.535 8.535 8.437 0.098 RESID 20 (C): HA 4.982 4.982 4.687 0.295 RESID 20 (C): CA 55.904 55.904 58.837 -2.933 RESID 20 (C): CB 39.643 39.643 27.097 12.546 RESID 20 (C): H 9.178 9.178 8.773 0.405 RESID 21 (C): HA 4.434 4.434 4.245 0.189 RESID 21 (C): CA 56.857 56.857 60.616 -3.759 RESID 21 (C): CB 39.151 39.151 27.328 11.823 RESID 21 (C): H 9.959 9.959 8.837 1.122 RESID 22 (N): HA 4.831 4.831 4.740 0.091 RESID 22 (N): CA 52.786 52.786 53.880 -1.094 RESID 22 (N): CB 41.225 41.225 39.373 1.852 RESID 22 (N): H 8.699 8.699 8.244 0.455 RESID 23 (G): CA 45.394 45.394 45.051 0.343 RESID 23 (G): H 8.394 8.394 8.173 0.221 RESID 24 (K): HA 4.488 4.488 4.565 -0.077 RESID 24 (K): CA 55.015 55.015 55.621 -0.606 RESID 24 (K): CB 35.233 35.233 34.831 0.402 RESID 24 (K): H 8.189 8.189 8.256 -0.067 RESID 25 (C): HA 4.701 4.701 4.532 0.169 RESID 25 (C): CA 55.336 55.336 58.883 -3.547 RESID 25 (C): CB 38.089 38.089 28.190 9.899 RESID 25 (C): H 8.928 8.928 8.596 0.332 RESID 26 (I): HA 4.249 4.249 4.271 -0.022 RESID 26 (I): CA 60.017 60.017 58.923 1.094 RESID 26 (I): CB 38.295 38.295 37.173 1.122 RESID 26 (I): H 8.272 8.272 8.658 -0.386 RESID 27 (C): HA 5.292 5.292 4.373 0.919 RESID 27 (C): CA 54.607 54.607 58.400 -3.793 RESID 27 (C): CB 46.328 46.328 25.481 20.847 RESID 27 (C): H 8.782 8.782 8.640 0.142 RESID 28 (R): HA 4.566 4.566 4.624 -0.058 RESID 28 (R): CA 55.129 55.129 54.687 0.442 RESID 28 (R): CB 32.925 32.925 34.048 -1.123 RESID 28 (R): H 8.644 8.644 8.398 0.246 RESID 29 (T): HA 4.573 4.573 4.555 0.018 RESID 29 (T): CA 62.315 62.315 61.520 0.794 RESID 29 (T): CB 69.965 69.965 69.388 0.577 RESID 29 (T): H 8.551 8.551 8.422 0.129 RESID 30 (V): HA 4.444 4.444 4.505 -0.061 RESID 30 (V): CA 60.186 60.186 59.064 1.122 RESID 30 (V): CB 32.749 32.749 34.920 -2.171 RESID 30 (V): H 8.578 8.578 8.432 0.146 RESID 31 (P): HA 4.351 4.351 4.249 0.102 RESID 31 (P): CA 64.468 64.468 64.862 -0.394 RESID 31 (P): CB 32.294 32.294 31.970 0.324 RESID 32 (R): HA 4.135 4.135 4.248 -0.113 RESID 32 (R): CA 57.993 57.993 56.143 1.850 RESID 32 (R): CB 29.785 29.785 28.483 1.302 RESID 32 (R): H 8.658 8.658 8.104 0.554 RESID 33 (K): HA 4.395 4.395 3.976 0.419 RESID 33 (K): CA 56.622 56.622 57.254 -0.632 RESID 33 (K): CB 33.815 33.815 30.381 3.433 RESID 33 (K): H 8.200 8.200 8.485 -0.285 RESID 34 (G): CA 46.119 46.119 44.754 1.365 RESID 34 (G): H 8.501 8.501 8.049 0.452 RESID 35 (V): HA 4.417 4.417 3.980 0.437 RESID 35 (V): CA 60.474 60.474 63.083 -2.609 RESID 35 (V): CB 34.629 34.629 31.274 3.354 RESID 35 (V): H 7.317 7.317 8.200 -0.883 RESID 36 (N): HA 5.145 5.145 4.426 0.719 RESID 36 (N): CA 53.013 53.013 54.030 -1.017 RESID 36 (N): CB 40.500 40.500 36.568 3.932 RESID 36 (N): H 8.789 8.789 8.478 0.311 RESID 37 (S): HA 4.656 4.656 4.490 0.166 RESID 37 (S): CA 57.429 57.429 58.473 -1.044 RESID 37 (S): CB 64.251 64.251 63.427 0.824 RESID 37 (S): H 8.774 8.774 8.003 0.771 RESID 38 (C): HA 5.566 5.566 4.811 0.755 RESID 38 (C): CA 55.624 55.624 58.172 -2.548 RESID 38 (C): CB 48.350 48.350 26.472 21.878 RESID 38 (C): H 8.973 8.973 8.568 0.405 RESID 39 (R): HA 5.120 5.120 4.577 0.543 RESID 39 (R): CA 54.635 54.635 54.207 0.428 RESID 39 (R): CB 36.013 36.013 32.208 3.805 RESID 39 (R): H 8.787 8.787 8.537 0.250 RESID 40 (C): HA 4.925 4.925 4.876 0.049 RESID 40 (C): CA 56.037 56.037 59.908 -3.871 RESID 40 (C): CB 39.651 39.651 27.016 12.635 RESID 40 (C): H 8.580 8.580 8.547 0.033 N HA C CA CB H RESID 3 (S): ----- -0.214 ----- 1.036 -1.007 0.730 RESID 4 (K): ----- -0.228 ----- 0.624 ----- -0.099 RESID 5 (N): ----- -0.047 ----- 0.739 0.094 0.201 RESID 6 (E): ----- -0.080 ----- 1.189 -0.072 0.371 RESID 7 (R): ----- 0.293 ----- -0.471 0.283 -0.080 RESID 8 (C): ----- -0.105 ----- -3.441 16.665 -0.975 RESID 9 (G): ----- ----- ----- -0.036 ----- -0.366 RESID 10 (N): ----- -0.127 ----- 0.083 0.710 -0.096 RESID 11 (A): ----- 0.026 ----- 0.569 -0.422 0.332 RESID 12 (L): ----- 0.079 ----- -0.015 -0.600 -0.307 RESID 13 (Y): ----- -0.075 ----- 0.097 1.272 -0.164 RESID 14 (G): ----- ----- ----- 0.759 ----- -0.218 RESID 15 (T): ----- 0.069 ----- -0.643 1.163 -0.295 RESID 16 (K): ----- 0.011 ----- -0.259 3.273 0.308 RESID 17 (G): ----- ----- ----- 1.366 ----- 0.684 RESID 18 (P): ----- 0.110 ----- 0.148 0.060 ----- RESID 19 (G): ----- ----- ----- 0.021 ----- 0.098 RESID 20 (C): ----- 0.295 ----- -2.933 12.546 0.405 RESID 21 (C): ----- 0.189 ----- -3.759 11.823 1.122 RESID 22 (N): ----- 0.091 ----- -1.094 1.852 0.455 RESID 23 (G): ----- ----- ----- 0.343 ----- 0.221 RESID 24 (K): ----- -0.077 ----- -0.606 0.402 -0.067 RESID 25 (C): ----- 0.169 ----- -3.547 9.899 0.332 RESID 26 (I): ----- -0.022 ----- 1.094 1.122 -0.386 RESID 27 (C): ----- 0.919 ----- -3.793 20.847 0.142 RESID 28 (R): ----- -0.058 ----- 0.442 -1.123 0.246 RESID 29 (T): ----- 0.018 ----- 0.794 0.577 0.129 RESID 30 (V): ----- -0.061 ----- 1.122 -2.171 0.146 RESID 31 (P): ----- 0.102 ----- -0.394 0.324 ----- RESID 32 (R): ----- -0.113 ----- 1.850 1.302 0.554 RESID 33 (K): ----- 0.419 ----- -0.632 3.433 -0.285 RESID 34 (G): ----- ----- ----- 1.365 ----- 0.452 RESID 35 (V): ----- 0.437 ----- -2.609 3.354 -0.883 RESID 36 (N): ----- 0.719 ----- -1.017 3.932 0.311 RESID 37 (S): ----- 0.166 ----- -1.044 0.824 0.771 RESID 38 (C): ----- 0.755 ----- -2.548 21.878 0.405 RESID 39 (R): ----- 0.543 ----- 0.428 3.805 0.250 RESID 40 (C): ----- 0.049 ----- -3.871 12.635 0.033 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 45 Average Difference: -0.053 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.679 ppm Count: 39 Average Difference: 0.479 +/- 1.630 ppm DATA CS_STAT_INFO CB RMS: 7.563 ppm Count: 32 Average Difference: -4.069 +/- 6.478 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 37 Average Difference: -0.153 +/- 0.462 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.492 0.246 RESID 2 (A): CA 51.709 51.709 51.917 -0.208 RESID 2 (A): CB 21.586 21.586 20.233 1.353 RESID 2 (A): H 9.549 9.549 8.483 1.066 RESID 3 (S): HA 4.413 4.413 4.542 -0.129 RESID 3 (S): CA 58.103 58.103 57.256 0.847 RESID 3 (S): CB 64.407 64.407 65.313 -0.906 RESID 3 (S): H 9.174 9.174 8.433 0.741 RESID 4 (K): HA 3.751 3.751 3.946 -0.195 RESID 4 (K): CA 59.020 59.020 57.823 1.197 RESID 4 (K): H 8.275 8.275 8.303 -0.028 RESID 5 (N): HA 4.366 4.366 4.391 -0.025 RESID 5 (N): CA 55.761 55.761 55.039 0.722 RESID 5 (N): CB 38.046 38.046 38.152 -0.106 RESID 5 (N): H 9.046 9.046 8.766 0.280 RESID 6 (E): HA 4.461 4.461 4.566 -0.105 RESID 6 (E): CA 55.983 55.983 54.865 1.118 RESID 6 (E): CB 31.173 31.173 31.048 0.125 RESID 6 (E): H 8.024 8.024 7.691 0.333 RESID 7 (R): HA 4.641 4.641 4.622 0.019 RESID 7 (R): CA 57.262 57.262 56.196 1.066 RESID 7 (R): CB 30.703 30.703 29.744 0.959 RESID 7 (R): H 8.466 8.466 8.499 -0.033 RESID 8 (C): HA 5.089 5.089 5.373 -0.284 RESID 8 (C): CA 52.465 52.465 56.332 -3.867 RESID 8 (C): CB 48.107 48.107 30.463 17.644 RESID 8 (C): H 7.408 7.408 8.375 -0.967 RESID 9 (G): CA 43.986 43.986 44.406 -0.420 RESID 9 (G): H 8.194 8.194 8.396 -0.202 RESID 10 (N): HA 4.715 4.715 4.898 -0.183 RESID 10 (N): CA 52.895 52.895 53.118 -0.223 RESID 10 (N): CB 42.114 42.114 41.418 0.696 RESID 10 (N): H 8.083 8.083 8.222 -0.139 RESID 11 (A): HA 4.194 4.194 4.130 0.064 RESID 11 (A): CA 55.288 55.288 54.877 0.411 RESID 11 (A): CB 18.639 18.639 18.817 -0.178 RESID 11 (A): H 9.249 9.249 8.910 0.339 RESID 12 (L): HA 4.092 4.092 4.088 0.003 RESID 12 (L): CA 57.320 57.320 57.343 -0.023 RESID 12 (L): CB 41.383 41.383 42.329 -0.946 RESID 12 (L): H 8.145 8.145 8.458 -0.313 RESID 13 (Y): HA 4.515 4.515 4.651 -0.136 RESID 13 (Y): CA 57.712 57.712 57.706 0.006 RESID 13 (Y): CB 39.718 39.718 38.572 1.146 RESID 13 (Y): H 7.616 7.616 7.930 -0.314 RESID 14 (G): CA 46.708 46.708 45.781 0.927 RESID 14 (G): H 7.825 7.825 7.994 -0.169 RESID 15 (T): HA 4.690 4.690 4.608 0.082 RESID 15 (T): CA 60.074 60.074 60.063 0.011 RESID 15 (T): CB 71.665 71.665 70.514 1.151 RESID 15 (T): H 7.618 7.618 7.842 -0.224 RESID 16 (K): HA 4.556 4.556 4.507 0.049 RESID 16 (K): CA 54.782 54.782 55.072 -0.290 RESID 16 (K): CB 34.305 34.305 31.417 2.888 RESID 16 (K): H 8.873 8.873 8.617 0.256 RESID 17 (G): CA 44.600 44.600 43.710 0.890 RESID 17 (G): H 8.283 8.283 7.704 0.579 RESID 18 (P): HA 4.579 4.579 4.430 0.149 RESID 18 (P): CA 62.799 62.799 62.702 0.097 RESID 18 (P): CB 33.234 33.234 32.894 0.340 RESID 19 (G): CA 43.985 43.985 43.855 0.130 RESID 19 (G): H 8.535 8.535 8.410 0.125 RESID 20 (C): HA 4.982 4.982 4.748 0.234 RESID 20 (C): CA 55.904 55.904 59.024 -3.120 RESID 20 (C): CB 39.643 39.643 27.311 12.332 RESID 20 (C): H 9.178 9.178 8.751 0.427 RESID 21 (C): HA 4.434 4.434 4.299 0.135 RESID 21 (C): CA 56.857 56.857 59.992 -3.135 RESID 21 (C): CB 39.151 39.151 26.299 12.852 RESID 21 (C): H 9.959 9.959 8.813 1.146 RESID 22 (N): HA 4.831 4.831 4.726 0.105 RESID 22 (N): CA 52.786 52.786 53.514 -0.728 RESID 22 (N): CB 41.225 41.225 40.132 1.093 RESID 22 (N): H 8.699 8.699 7.649 1.050 RESID 23 (G): CA 45.394 45.394 44.741 0.653 RESID 23 (G): H 8.394 8.394 8.155 0.239 RESID 24 (K): HA 4.488 4.488 4.562 -0.074 RESID 24 (K): CA 55.015 55.015 55.663 -0.649 RESID 24 (K): CB 35.233 35.233 34.919 0.314 RESID 24 (K): H 8.189 8.189 8.224 -0.035 RESID 25 (C): HA 4.701 4.701 4.562 0.139 RESID 25 (C): CA 55.336 55.336 59.028 -3.692 RESID 25 (C): CB 38.089 38.089 27.286 10.803 RESID 25 (C): H 8.928 8.928 8.671 0.257 RESID 26 (I): HA 4.249 4.249 4.217 0.032 RESID 26 (I): CA 60.017 60.017 60.309 -0.292 RESID 26 (I): CB 38.295 38.295 37.986 0.309 RESID 26 (I): H 8.272 8.272 8.923 -0.651 RESID 27 (C): HA 5.292 5.292 4.564 0.728 RESID 27 (C): CA 54.607 54.607 58.339 -3.732 RESID 27 (C): CB 46.328 46.328 26.006 20.322 RESID 27 (C): H 8.782 8.782 8.365 0.417 RESID 28 (R): HA 4.566 4.566 4.774 -0.208 RESID 28 (R): CA 55.129 55.129 55.088 0.041 RESID 28 (R): CB 32.925 32.925 34.745 -1.820 RESID 28 (R): H 8.644 8.644 8.444 0.200 RESID 29 (T): HA 4.573 4.573 5.418 -0.845 RESID 29 (T): CA 62.315 62.315 61.336 0.979 RESID 29 (T): CB 69.965 69.965 70.522 -0.557 RESID 29 (T): H 8.551 8.551 8.319 0.233 RESID 30 (V): HA 4.444 4.444 4.576 -0.132 RESID 30 (V): CA 60.186 60.186 58.934 1.252 RESID 30 (V): CB 32.749 32.749 35.621 -2.872 RESID 30 (V): H 8.578 8.578 8.471 0.107 RESID 31 (P): HA 4.351 4.351 4.305 0.046 RESID 31 (P): CA 64.468 64.468 64.728 -0.260 RESID 31 (P): CB 32.294 32.294 31.771 0.523 RESID 32 (R): HA 4.135 4.135 4.222 -0.087 RESID 32 (R): CA 57.993 57.993 56.038 1.956 RESID 32 (R): CB 29.785 29.785 28.256 1.529 RESID 32 (R): H 8.658 8.658 8.030 0.628 RESID 33 (K): HA 4.395 4.395 3.978 0.417 RESID 33 (K): CA 56.622 56.622 57.062 -0.440 RESID 33 (K): CB 33.815 33.815 31.197 2.619 RESID 33 (K): H 8.200 8.200 8.648 -0.448 RESID 34 (G): CA 46.119 46.119 45.111 1.008 RESID 34 (G): H 8.501 8.501 7.908 0.593 RESID 35 (V): HA 4.417 4.417 3.872 0.545 RESID 35 (V): CA 60.474 60.474 62.839 -2.365 RESID 35 (V): CB 34.629 34.629 31.053 3.575 RESID 35 (V): H 7.317 7.317 8.100 -0.783 RESID 36 (N): HA 5.145 5.145 4.540 0.605 RESID 36 (N): CA 53.013 53.013 54.158 -1.145 RESID 36 (N): CB 40.500 40.500 36.997 3.503 RESID 36 (N): H 8.789 8.789 8.281 0.508 RESID 37 (S): HA 4.656 4.656 4.569 0.087 RESID 37 (S): CA 57.429 57.429 58.432 -1.003 RESID 37 (S): CB 64.251 64.251 63.509 0.742 RESID 37 (S): H 8.774 8.774 8.141 0.633 RESID 38 (C): HA 5.566 5.566 4.768 0.798 RESID 38 (C): CA 55.624 55.624 58.242 -2.618 RESID 38 (C): CB 48.350 48.350 26.857 21.493 RESID 38 (C): H 8.973 8.973 8.938 0.035 RESID 39 (R): HA 5.120 5.120 4.603 0.517 RESID 39 (R): CA 54.635 54.635 54.158 0.477 RESID 39 (R): CB 36.013 36.013 32.332 3.681 RESID 39 (R): H 8.787 8.787 8.494 0.293 RESID 40 (C): HA 4.925 4.925 4.881 0.044 RESID 40 (C): CA 56.037 56.037 59.675 -3.638 RESID 40 (C): CB 39.651 39.651 26.911 12.740 RESID 40 (C): H 8.580 8.580 8.477 0.103 N HA C CA CB H RESID 3 (S): ----- -0.129 ----- 0.847 -0.906 0.741 RESID 4 (K): ----- -0.195 ----- 1.197 ----- -0.028 RESID 5 (N): ----- -0.025 ----- 0.722 -0.106 0.280 RESID 6 (E): ----- -0.105 ----- 1.118 0.125 0.333 RESID 7 (R): ----- 0.019 ----- 1.066 0.959 -0.033 RESID 8 (C): ----- -0.284 ----- -3.867 17.644 -0.967 RESID 9 (G): ----- ----- ----- -0.420 ----- -0.202 RESID 10 (N): ----- -0.183 ----- -0.223 0.696 -0.139 RESID 11 (A): ----- 0.064 ----- 0.411 -0.178 0.339 RESID 12 (L): ----- 0.003 ----- -0.023 -0.946 -0.313 RESID 13 (Y): ----- -0.136 ----- 0.006 1.146 -0.314 RESID 14 (G): ----- ----- ----- 0.927 ----- -0.169 RESID 15 (T): ----- 0.082 ----- 0.011 1.151 -0.224 RESID 16 (K): ----- 0.049 ----- -0.290 2.888 0.256 RESID 17 (G): ----- ----- ----- 0.890 ----- 0.579 RESID 18 (P): ----- 0.149 ----- 0.097 0.340 ----- RESID 19 (G): ----- ----- ----- 0.130 ----- 0.125 RESID 20 (C): ----- 0.234 ----- -3.120 12.332 0.427 RESID 21 (C): ----- 0.135 ----- -3.135 12.852 1.146 RESID 22 (N): ----- 0.105 ----- -0.728 1.093 1.050 RESID 23 (G): ----- ----- ----- 0.653 ----- 0.239 RESID 24 (K): ----- -0.074 ----- -0.649 0.314 -0.035 RESID 25 (C): ----- 0.139 ----- -3.692 10.803 0.257 RESID 26 (I): ----- 0.032 ----- -0.292 0.309 -0.651 RESID 27 (C): ----- 0.728 ----- -3.732 20.322 0.417 RESID 28 (R): ----- -0.208 ----- 0.041 -1.820 0.200 RESID 29 (T): ----- -0.845 ----- 0.979 -0.557 0.233 RESID 30 (V): ----- -0.132 ----- 1.252 -2.872 0.107 RESID 31 (P): ----- 0.046 ----- -0.260 0.523 ----- RESID 32 (R): ----- -0.087 ----- 1.956 1.529 0.628 RESID 33 (K): ----- 0.417 ----- -0.440 2.619 -0.448 RESID 34 (G): ----- ----- ----- 1.008 ----- 0.593 RESID 35 (V): ----- 0.545 ----- -2.365 3.575 -0.783 RESID 36 (N): ----- 0.605 ----- -1.145 3.503 0.508 RESID 37 (S): ----- 0.087 ----- -1.003 0.742 0.633 RESID 38 (C): ----- 0.798 ----- -2.618 21.493 0.035 RESID 39 (R): ----- 0.517 ----- 0.477 3.681 0.293 RESID 40 (C): ----- 0.044 ----- -3.638 12.740 0.103 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 45 Average Difference: -0.044 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.654 ppm Count: 39 Average Difference: 0.463 +/- 1.608 ppm DATA CS_STAT_INFO CB RMS: 7.625 ppm Count: 32 Average Difference: -3.980 +/- 6.608 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 37 Average Difference: -0.170 +/- 0.482 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.763 -0.025 RESID 2 (A): CA 51.709 51.709 50.812 0.897 RESID 2 (A): CB 21.586 21.586 21.062 0.524 RESID 2 (A): H 9.549 9.549 8.317 1.232 RESID 3 (S): HA 4.413 4.413 4.614 -0.201 RESID 3 (S): CA 58.103 58.103 56.407 1.696 RESID 3 (S): CB 64.407 64.407 64.673 -0.266 RESID 3 (S): H 9.174 9.174 8.511 0.663 RESID 4 (K): HA 3.751 3.751 4.056 -0.305 RESID 4 (K): CA 59.020 59.020 57.906 1.114 RESID 4 (K): H 8.275 8.275 8.486 -0.211 RESID 5 (N): HA 4.366 4.366 4.298 0.068 RESID 5 (N): CA 55.761 55.761 55.049 0.712 RESID 5 (N): CB 38.046 38.046 38.194 -0.148 RESID 5 (N): H 9.046 9.046 8.846 0.200 RESID 6 (E): HA 4.461 4.461 4.574 -0.113 RESID 6 (E): CA 55.983 55.983 54.755 1.228 RESID 6 (E): CB 31.173 31.173 31.258 -0.085 RESID 6 (E): H 8.024 8.024 7.804 0.220 RESID 7 (R): HA 4.641 4.641 4.612 0.029 RESID 7 (R): CA 57.262 57.262 56.158 1.104 RESID 7 (R): CB 30.703 30.703 29.472 1.231 RESID 7 (R): H 8.466 8.466 8.522 -0.056 RESID 8 (C): HA 5.089 5.089 5.016 0.073 RESID 8 (C): CA 52.465 52.465 56.066 -3.601 RESID 8 (C): CB 48.107 48.107 31.123 16.984 RESID 8 (C): H 7.408 7.408 8.364 -0.956 RESID 9 (G): CA 43.986 43.986 44.094 -0.108 RESID 9 (G): H 8.194 8.194 8.550 -0.356 RESID 10 (N): HA 4.715 4.715 4.900 -0.185 RESID 10 (N): CA 52.895 52.895 53.170 -0.276 RESID 10 (N): CB 42.114 42.114 41.423 0.691 RESID 10 (N): H 8.083 8.083 8.309 -0.226 RESID 11 (A): HA 4.194 4.194 4.181 0.013 RESID 11 (A): CA 55.288 55.288 54.707 0.581 RESID 11 (A): CB 18.639 18.639 19.080 -0.441 RESID 11 (A): H 9.249 9.249 8.925 0.324 RESID 12 (L): HA 4.092 4.092 4.038 0.054 RESID 12 (L): CA 57.320 57.320 57.291 0.029 RESID 12 (L): CB 41.383 41.383 41.951 -0.568 RESID 12 (L): H 8.145 8.145 8.424 -0.279 RESID 13 (Y): HA 4.515 4.515 4.596 -0.081 RESID 13 (Y): CA 57.712 57.712 57.529 0.183 RESID 13 (Y): CB 39.718 39.718 38.372 1.346 RESID 13 (Y): H 7.616 7.616 7.749 -0.133 RESID 14 (G): CA 46.708 46.708 46.029 0.679 RESID 14 (G): H 7.825 7.825 8.093 -0.268 RESID 15 (T): HA 4.690 4.690 4.593 0.097 RESID 15 (T): CA 60.074 60.074 60.370 -0.296 RESID 15 (T): CB 71.665 71.665 70.644 1.021 RESID 15 (T): H 7.618 7.618 7.892 -0.274 RESID 16 (K): HA 4.556 4.556 4.452 0.104 RESID 16 (K): CA 54.782 54.782 56.027 -1.245 RESID 16 (K): CB 34.305 34.305 32.160 2.146 RESID 16 (K): H 8.873 8.873 8.906 -0.033 RESID 17 (G): CA 44.600 44.600 43.181 1.419 RESID 17 (G): H 8.283 8.283 7.788 0.495 RESID 18 (P): HA 4.579 4.579 4.476 0.103 RESID 18 (P): CA 62.799 62.799 62.548 0.251 RESID 18 (P): CB 33.234 33.234 32.932 0.302 RESID 19 (G): CA 43.985 43.985 43.805 0.180 RESID 19 (G): H 8.535 8.535 8.386 0.149 RESID 20 (C): HA 4.982 4.982 4.876 0.106 RESID 20 (C): CA 55.904 55.904 59.679 -3.775 RESID 20 (C): CB 39.643 39.643 26.688 12.955 RESID 20 (C): H 9.178 9.178 8.835 0.343 RESID 21 (C): HA 4.434 4.434 4.277 0.157 RESID 21 (C): CA 56.857 56.857 60.482 -3.625 RESID 21 (C): CB 39.151 39.151 27.439 11.712 RESID 21 (C): H 9.959 9.959 9.014 0.945 RESID 22 (N): HA 4.831 4.831 4.729 0.102 RESID 22 (N): CA 52.786 52.786 53.106 -0.320 RESID 22 (N): CB 41.225 41.225 39.478 1.747 RESID 22 (N): H 8.699 8.699 8.096 0.603 RESID 23 (G): CA 45.394 45.394 44.660 0.734 RESID 23 (G): H 8.394 8.394 8.131 0.263 RESID 24 (K): HA 4.488 4.488 4.446 0.042 RESID 24 (K): CA 55.015 55.015 55.630 -0.615 RESID 24 (K): CB 35.233 35.233 33.786 1.447 RESID 24 (K): H 8.189 8.189 8.112 0.077 RESID 25 (C): HA 4.701 4.701 4.708 -0.007 RESID 25 (C): CA 55.336 55.336 59.872 -4.536 RESID 25 (C): CB 38.089 38.089 27.377 10.713 RESID 25 (C): H 8.928 8.928 8.759 0.169 RESID 26 (I): HA 4.249 4.249 4.454 -0.205 RESID 26 (I): CA 60.017 60.017 60.204 -0.187 RESID 26 (I): CB 38.295 38.295 40.565 -2.270 RESID 26 (I): H 8.272 8.272 9.153 -0.881 RESID 27 (C): HA 5.292 5.292 4.543 0.749 RESID 27 (C): CA 54.607 54.607 58.065 -3.458 RESID 27 (C): CB 46.328 46.328 25.661 20.667 RESID 27 (C): H 8.782 8.782 8.869 -0.087 RESID 28 (R): HA 4.566 4.566 4.794 -0.228 RESID 28 (R): CA 55.129 55.129 55.148 -0.019 RESID 28 (R): CB 32.925 32.925 33.537 -0.612 RESID 28 (R): H 8.644 8.644 8.459 0.185 RESID 29 (T): HA 4.573 4.573 5.251 -0.678 RESID 29 (T): CA 62.315 62.315 61.450 0.865 RESID 29 (T): CB 69.965 69.965 70.484 -0.519 RESID 29 (T): H 8.551 8.551 8.255 0.296 RESID 30 (V): HA 4.444 4.444 4.581 -0.137 RESID 30 (V): CA 60.186 60.186 58.790 1.396 RESID 30 (V): CB 32.749 32.749 35.323 -2.574 RESID 30 (V): H 8.578 8.578 8.413 0.165 RESID 31 (P): HA 4.351 4.351 4.257 0.094 RESID 31 (P): CA 64.468 64.468 64.801 -0.333 RESID 31 (P): CB 32.294 32.294 31.971 0.323 RESID 32 (R): HA 4.135 4.135 4.200 -0.065 RESID 32 (R): CA 57.993 57.993 56.459 1.534 RESID 32 (R): CB 29.785 29.785 28.671 1.115 RESID 32 (R): H 8.658 8.658 8.063 0.595 RESID 33 (K): HA 4.395 4.395 4.006 0.389 RESID 33 (K): CA 56.622 56.622 57.241 -0.619 RESID 33 (K): CB 33.815 33.815 30.109 3.706 RESID 33 (K): H 8.200 8.200 8.629 -0.429 RESID 34 (G): CA 46.119 46.119 45.094 1.025 RESID 34 (G): H 8.501 8.501 7.976 0.525 RESID 35 (V): HA 4.417 4.417 4.038 0.379 RESID 35 (V): CA 60.474 60.474 62.190 -1.716 RESID 35 (V): CB 34.629 34.629 31.046 3.583 RESID 35 (V): H 7.317 7.317 7.770 -0.453 RESID 36 (N): HA 5.145 5.145 4.552 0.593 RESID 36 (N): CA 53.013 53.013 54.122 -1.109 RESID 36 (N): CB 40.500 40.500 37.564 2.936 RESID 36 (N): H 8.789 8.789 8.208 0.581 RESID 37 (S): HA 4.656 4.656 4.634 0.022 RESID 37 (S): CA 57.429 57.429 57.582 -0.153 RESID 37 (S): CB 64.251 64.251 63.428 0.823 RESID 37 (S): H 8.774 8.774 8.045 0.729 RESID 38 (C): HA 5.566 5.566 4.969 0.597 RESID 38 (C): CA 55.624 55.624 58.118 -2.494 RESID 38 (C): CB 48.350 48.350 27.687 20.663 RESID 38 (C): H 8.973 8.973 8.758 0.215 RESID 39 (R): HA 5.120 5.120 4.899 0.221 RESID 39 (R): CA 54.635 54.635 52.418 2.217 RESID 39 (R): CB 36.013 36.013 32.585 3.428 RESID 39 (R): H 8.787 8.787 8.629 0.158 RESID 40 (C): HA 4.925 4.925 4.495 0.430 RESID 40 (C): CA 56.037 56.037 60.035 -3.998 RESID 40 (C): CB 39.651 39.651 26.790 12.861 RESID 40 (C): H 8.580 8.580 8.399 0.181 N HA C CA CB H RESID 3 (S): ----- -0.201 ----- 1.696 -0.266 0.663 RESID 4 (K): ----- -0.305 ----- 1.114 ----- -0.211 RESID 5 (N): ----- 0.068 ----- 0.712 -0.148 0.200 RESID 6 (E): ----- -0.113 ----- 1.228 -0.085 0.220 RESID 7 (R): ----- 0.029 ----- 1.104 1.231 -0.056 RESID 8 (C): ----- 0.073 ----- -3.601 16.984 -0.956 RESID 9 (G): ----- ----- ----- -0.108 ----- -0.356 RESID 10 (N): ----- -0.185 ----- -0.276 0.691 -0.226 RESID 11 (A): ----- 0.013 ----- 0.581 -0.441 0.324 RESID 12 (L): ----- 0.054 ----- 0.029 -0.568 -0.279 RESID 13 (Y): ----- -0.081 ----- 0.183 1.346 -0.133 RESID 14 (G): ----- ----- ----- 0.679 ----- -0.268 RESID 15 (T): ----- 0.097 ----- -0.296 1.021 -0.274 RESID 16 (K): ----- 0.104 ----- -1.245 2.146 -0.033 RESID 17 (G): ----- ----- ----- 1.419 ----- 0.495 RESID 18 (P): ----- 0.103 ----- 0.251 0.302 ----- RESID 19 (G): ----- ----- ----- 0.180 ----- 0.149 RESID 20 (C): ----- 0.106 ----- -3.775 12.955 0.343 RESID 21 (C): ----- 0.157 ----- -3.625 11.712 0.945 RESID 22 (N): ----- 0.102 ----- -0.320 1.747 0.603 RESID 23 (G): ----- ----- ----- 0.734 ----- 0.263 RESID 24 (K): ----- 0.042 ----- -0.615 1.447 0.077 RESID 25 (C): ----- -0.007 ----- -4.536 10.713 0.169 RESID 26 (I): ----- -0.205 ----- -0.187 -2.270 -0.881 RESID 27 (C): ----- 0.749 ----- -3.458 20.667 -0.087 RESID 28 (R): ----- -0.228 ----- -0.019 -0.612 0.185 RESID 29 (T): ----- -0.678 ----- 0.865 -0.519 0.296 RESID 30 (V): ----- -0.137 ----- 1.396 -2.574 0.165 RESID 31 (P): ----- 0.094 ----- -0.333 0.323 ----- RESID 32 (R): ----- -0.065 ----- 1.534 1.115 0.595 RESID 33 (K): ----- 0.389 ----- -0.619 3.706 -0.429 RESID 34 (G): ----- ----- ----- 1.025 ----- 0.525 RESID 35 (V): ----- 0.379 ----- -1.716 3.583 -0.453 RESID 36 (N): ----- 0.593 ----- -1.109 2.936 0.581 RESID 37 (S): ----- 0.022 ----- -0.153 0.823 0.729 RESID 38 (C): ----- 0.597 ----- -2.494 20.663 0.215 RESID 39 (R): ----- 0.221 ----- 2.217 3.428 0.158 RESID 40 (C): ----- 0.430 ----- -3.998 12.861 0.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 45 Average Difference: -0.008 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.788 ppm Count: 39 Average Difference: 0.375 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 7.510 ppm Count: 32 Average Difference: -3.920 +/- 6.508 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 37 Average Difference: -0.126 +/- 0.460 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.488 0.250 RESID 2 (A): CA 51.709 51.709 52.240 -0.531 RESID 2 (A): CB 21.586 21.586 19.636 1.950 RESID 2 (A): H 9.549 9.549 8.535 1.014 RESID 3 (S): HA 4.413 4.413 4.299 0.114 RESID 3 (S): CA 58.103 58.103 57.419 0.684 RESID 3 (S): CB 64.407 64.407 64.363 0.044 RESID 3 (S): H 9.174 9.174 8.537 0.637 RESID 4 (K): HA 3.751 3.751 3.995 -0.244 RESID 4 (K): CA 59.020 59.020 58.109 0.911 RESID 4 (K): H 8.275 8.275 8.474 -0.199 RESID 5 (N): HA 4.366 4.366 4.403 -0.037 RESID 5 (N): CA 55.761 55.761 54.516 1.245 RESID 5 (N): CB 38.046 38.046 36.587 1.459 RESID 5 (N): H 9.046 9.046 8.912 0.134 RESID 6 (E): HA 4.461 4.461 4.495 -0.034 RESID 6 (E): CA 55.983 55.983 54.684 1.300 RESID 6 (E): CB 31.173 31.173 31.441 -0.268 RESID 6 (E): H 8.024 8.024 7.768 0.256 RESID 7 (R): HA 4.641 4.641 4.557 0.084 RESID 7 (R): CA 57.262 57.262 57.076 0.186 RESID 7 (R): CB 30.703 30.703 29.942 0.761 RESID 7 (R): H 8.466 8.466 8.540 -0.074 RESID 8 (C): HA 5.089 5.089 5.318 -0.229 RESID 8 (C): CA 52.465 52.465 55.439 -2.974 RESID 8 (C): CB 48.107 48.107 30.967 17.140 RESID 8 (C): H 7.408 7.408 8.443 -1.035 RESID 9 (G): CA 43.986 43.986 44.160 -0.173 RESID 9 (G): H 8.194 8.194 8.750 -0.556 RESID 10 (N): HA 4.715 4.715 4.951 -0.236 RESID 10 (N): CA 52.895 52.895 52.985 -0.090 RESID 10 (N): CB 42.114 42.114 41.434 0.680 RESID 10 (N): H 8.083 8.083 8.428 -0.345 RESID 11 (A): HA 4.194 4.194 4.193 0.001 RESID 11 (A): CA 55.288 55.288 54.612 0.676 RESID 11 (A): CB 18.639 18.639 19.037 -0.398 RESID 11 (A): H 9.249 9.249 8.943 0.306 RESID 12 (L): HA 4.092 4.092 3.986 0.106 RESID 12 (L): CA 57.320 57.320 57.298 0.022 RESID 12 (L): CB 41.383 41.383 42.007 -0.624 RESID 12 (L): H 8.145 8.145 8.713 -0.568 RESID 13 (Y): HA 4.515 4.515 4.616 -0.101 RESID 13 (Y): CA 57.712 57.712 57.404 0.308 RESID 13 (Y): CB 39.718 39.718 38.563 1.155 RESID 13 (Y): H 7.616 7.616 7.657 -0.041 RESID 14 (G): CA 46.708 46.708 46.009 0.699 RESID 14 (G): H 7.825 7.825 8.081 -0.256 RESID 15 (T): HA 4.690 4.690 4.616 0.074 RESID 15 (T): CA 60.074 60.074 60.212 -0.138 RESID 15 (T): CB 71.665 71.665 70.500 1.165 RESID 15 (T): H 7.618 7.618 7.862 -0.244 RESID 16 (K): HA 4.556 4.556 4.740 -0.184 RESID 16 (K): CA 54.782 54.782 55.656 -0.874 RESID 16 (K): CB 34.305 34.305 32.731 1.574 RESID 16 (K): H 8.873 8.873 8.761 0.113 RESID 17 (G): CA 44.600 44.600 44.844 -0.245 RESID 17 (G): H 8.283 8.283 8.368 -0.085 RESID 18 (P): HA 4.579 4.579 4.561 0.018 RESID 18 (P): CA 62.799 62.799 62.558 0.241 RESID 18 (P): CB 33.234 33.234 33.014 0.220 RESID 19 (G): CA 43.985 43.985 43.411 0.574 RESID 19 (G): H 8.535 8.535 8.368 0.167 RESID 20 (C): HA 4.982 4.982 4.542 0.440 RESID 20 (C): CA 55.904 55.904 59.971 -4.066 RESID 20 (C): CB 39.643 39.643 25.746 13.897 RESID 20 (C): H 9.178 9.178 8.813 0.365 RESID 21 (C): HA 4.434 4.434 4.238 0.196 RESID 21 (C): CA 56.857 56.857 60.889 -4.032 RESID 21 (C): CB 39.151 39.151 27.530 11.621 RESID 21 (C): H 9.959 9.959 8.735 1.224 RESID 22 (N): HA 4.831 4.831 4.847 -0.016 RESID 22 (N): CA 52.786 52.786 53.216 -0.430 RESID 22 (N): CB 41.225 41.225 39.953 1.272 RESID 22 (N): H 8.699 8.699 8.406 0.293 RESID 23 (G): CA 45.394 45.394 45.303 0.091 RESID 23 (G): H 8.394 8.394 8.131 0.263 RESID 24 (K): HA 4.488 4.488 4.651 -0.163 RESID 24 (K): CA 55.015 55.015 55.953 -0.938 RESID 24 (K): CB 35.233 35.233 36.152 -0.919 RESID 24 (K): H 8.189 8.189 8.248 -0.059 RESID 25 (C): HA 4.701 4.701 4.587 0.114 RESID 25 (C): CA 55.336 55.336 58.951 -3.615 RESID 25 (C): CB 38.089 38.089 26.822 11.267 RESID 25 (C): H 8.928 8.928 8.604 0.324 RESID 26 (I): HA 4.249 4.249 4.233 0.016 RESID 26 (I): CA 60.017 60.017 59.139 0.878 RESID 26 (I): CB 38.295 38.295 36.716 1.579 RESID 26 (I): H 8.272 8.272 9.018 -0.746 RESID 27 (C): HA 5.292 5.292 4.429 0.863 RESID 27 (C): CA 54.607 54.607 58.100 -3.493 RESID 27 (C): CB 46.328 46.328 25.571 20.757 RESID 27 (C): H 8.782 8.782 8.530 0.252 RESID 28 (R): HA 4.566 4.566 4.729 -0.163 RESID 28 (R): CA 55.129 55.129 53.983 1.145 RESID 28 (R): CB 32.925 32.925 33.371 -0.446 RESID 28 (R): H 8.644 8.644 8.226 0.418 RESID 29 (T): HA 4.573 4.573 4.452 0.121 RESID 29 (T): CA 62.315 62.315 61.850 0.465 RESID 29 (T): CB 69.965 69.965 68.944 1.021 RESID 29 (T): H 8.551 8.551 8.382 0.169 RESID 30 (V): HA 4.444 4.444 4.477 -0.033 RESID 30 (V): CA 60.186 60.186 59.077 1.109 RESID 30 (V): CB 32.749 32.749 33.434 -0.685 RESID 30 (V): H 8.578 8.578 8.291 0.287 RESID 31 (P): HA 4.351 4.351 4.199 0.152 RESID 31 (P): CA 64.468 64.468 65.006 -0.538 RESID 31 (P): CB 32.294 32.294 31.983 0.311 RESID 32 (R): HA 4.135 4.135 4.161 -0.026 RESID 32 (R): CA 57.993 57.993 56.421 1.572 RESID 32 (R): CB 29.785 29.785 29.128 0.657 RESID 32 (R): H 8.658 8.658 8.095 0.563 RESID 33 (K): HA 4.395 4.395 3.971 0.424 RESID 33 (K): CA 56.622 56.622 57.302 -0.680 RESID 33 (K): CB 33.815 33.815 29.254 4.561 RESID 33 (K): H 8.200 8.200 8.435 -0.235 RESID 34 (G): CA 46.119 46.119 44.653 1.466 RESID 34 (G): H 8.501 8.501 8.158 0.343 RESID 35 (V): HA 4.417 4.417 3.966 0.451 RESID 35 (V): CA 60.474 60.474 61.879 -1.405 RESID 35 (V): CB 34.629 34.629 30.740 3.889 RESID 35 (V): H 7.317 7.317 8.264 -0.947 RESID 36 (N): HA 5.145 5.145 4.465 0.680 RESID 36 (N): CA 53.013 53.013 54.261 -1.248 RESID 36 (N): CB 40.500 40.500 36.227 4.272 RESID 36 (N): H 8.789 8.789 8.207 0.582 RESID 37 (S): HA 4.656 4.656 4.461 0.195 RESID 37 (S): CA 57.429 57.429 58.575 -1.146 RESID 37 (S): CB 64.251 64.251 63.704 0.547 RESID 37 (S): H 8.774 8.774 8.262 0.512 RESID 38 (C): HA 5.566 5.566 4.773 0.793 RESID 38 (C): CA 55.624 55.624 57.898 -2.274 RESID 38 (C): CB 48.350 48.350 27.267 21.083 RESID 38 (C): H 8.973 8.973 8.906 0.067 RESID 39 (R): HA 5.120 5.120 4.886 0.234 RESID 39 (R): CA 54.635 54.635 53.704 0.931 RESID 39 (R): CB 36.013 36.013 31.998 4.015 RESID 39 (R): H 8.787 8.787 8.495 0.292 RESID 40 (C): HA 4.925 4.925 4.790 0.135 RESID 40 (C): CA 56.037 56.037 60.863 -4.826 RESID 40 (C): CB 39.651 39.651 25.497 14.154 RESID 40 (C): H 8.580 8.580 8.636 -0.056 N HA C CA CB H RESID 3 (S): ----- 0.114 ----- 0.684 0.044 0.637 RESID 4 (K): ----- -0.244 ----- 0.911 ----- -0.199 RESID 5 (N): ----- -0.037 ----- 1.245 1.459 0.134 RESID 6 (E): ----- -0.034 ----- 1.300 -0.268 0.256 RESID 7 (R): ----- 0.084 ----- 0.186 0.761 -0.074 RESID 8 (C): ----- -0.229 ----- -2.974 17.140 -1.035 RESID 9 (G): ----- ----- ----- -0.173 ----- -0.556 RESID 10 (N): ----- -0.236 ----- -0.090 0.680 -0.345 RESID 11 (A): ----- 0.001 ----- 0.676 -0.398 0.306 RESID 12 (L): ----- 0.106 ----- 0.022 -0.624 -0.568 RESID 13 (Y): ----- -0.101 ----- 0.308 1.155 -0.041 RESID 14 (G): ----- ----- ----- 0.699 ----- -0.256 RESID 15 (T): ----- 0.074 ----- -0.138 1.165 -0.244 RESID 16 (K): ----- -0.184 ----- -0.874 1.574 0.113 RESID 17 (G): ----- ----- ----- -0.245 ----- -0.085 RESID 18 (P): ----- 0.018 ----- 0.241 0.220 ----- RESID 19 (G): ----- ----- ----- 0.574 ----- 0.167 RESID 20 (C): ----- 0.440 ----- -4.066 13.897 0.365 RESID 21 (C): ----- 0.196 ----- -4.032 11.621 1.224 RESID 22 (N): ----- -0.016 ----- -0.430 1.272 0.293 RESID 23 (G): ----- ----- ----- 0.091 ----- 0.263 RESID 24 (K): ----- -0.163 ----- -0.938 -0.919 -0.059 RESID 25 (C): ----- 0.114 ----- -3.615 11.267 0.324 RESID 26 (I): ----- 0.016 ----- 0.878 1.579 -0.746 RESID 27 (C): ----- 0.863 ----- -3.493 20.757 0.252 RESID 28 (R): ----- -0.163 ----- 1.145 -0.446 0.418 RESID 29 (T): ----- 0.121 ----- 0.465 1.021 0.169 RESID 30 (V): ----- -0.033 ----- 1.109 -0.685 0.287 RESID 31 (P): ----- 0.152 ----- -0.538 0.311 ----- RESID 32 (R): ----- -0.026 ----- 1.572 0.657 0.563 RESID 33 (K): ----- 0.424 ----- -0.680 4.561 -0.235 RESID 34 (G): ----- ----- ----- 1.466 ----- 0.343 RESID 35 (V): ----- 0.451 ----- -1.405 3.889 -0.947 RESID 36 (N): ----- 0.680 ----- -1.248 4.272 0.582 RESID 37 (S): ----- 0.195 ----- -1.146 0.547 0.512 RESID 38 (C): ----- 0.793 ----- -2.274 21.083 0.067 RESID 39 (R): ----- 0.234 ----- 0.931 4.015 0.292 RESID 40 (C): ----- 0.135 ----- -4.826 14.154 -0.056 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 45 Average Difference: -0.047 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.741 ppm Count: 39 Average Difference: 0.493 +/- 1.692 ppm DATA CS_STAT_INFO CB RMS: 7.736 ppm Count: 32 Average Difference: -4.303 +/- 6.532 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 37 Average Difference: -0.085 +/- 0.479 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.514 0.224 RESID 2 (A): CA 51.709 51.709 52.146 -0.437 RESID 2 (A): CB 21.586 21.586 19.902 1.684 RESID 2 (A): H 9.549 9.549 8.413 1.136 RESID 3 (S): HA 4.413 4.413 4.495 -0.082 RESID 3 (S): CA 58.103 58.103 56.187 1.916 RESID 3 (S): CB 64.407 64.407 64.704 -0.297 RESID 3 (S): H 9.174 9.174 8.460 0.714 RESID 4 (K): HA 3.751 3.751 3.957 -0.206 RESID 4 (K): CA 59.020 59.020 58.527 0.493 RESID 4 (K): H 8.275 8.275 8.366 -0.091 RESID 5 (N): HA 4.366 4.366 4.331 0.035 RESID 5 (N): CA 55.761 55.761 54.972 0.789 RESID 5 (N): CB 38.046 38.046 37.921 0.125 RESID 5 (N): H 9.046 9.046 8.990 0.056 RESID 6 (E): HA 4.461 4.461 4.527 -0.066 RESID 6 (E): CA 55.983 55.983 54.718 1.264 RESID 6 (E): CB 31.173 31.173 31.210 -0.038 RESID 6 (E): H 8.024 8.024 7.817 0.207 RESID 7 (R): HA 4.641 4.641 4.455 0.186 RESID 7 (R): CA 57.262 57.262 56.758 0.504 RESID 7 (R): CB 30.703 30.703 30.142 0.561 RESID 7 (R): H 8.466 8.466 8.545 -0.079 RESID 8 (C): HA 5.089 5.089 5.270 -0.181 RESID 8 (C): CA 52.465 52.465 55.849 -3.384 RESID 8 (C): CB 48.107 48.107 30.814 17.293 RESID 8 (C): H 7.408 7.408 8.247 -0.839 RESID 9 (G): CA 43.986 43.986 43.922 0.064 RESID 9 (G): H 8.194 8.194 8.497 -0.303 RESID 10 (N): HA 4.715 4.715 4.924 -0.209 RESID 10 (N): CA 52.895 52.895 52.932 -0.037 RESID 10 (N): CB 42.114 42.114 41.173 0.941 RESID 10 (N): H 8.083 8.083 8.343 -0.260 RESID 11 (A): HA 4.194 4.194 4.172 0.022 RESID 11 (A): CA 55.288 55.288 54.708 0.580 RESID 11 (A): CB 18.639 18.639 19.053 -0.414 RESID 11 (A): H 9.249 9.249 8.926 0.323 RESID 12 (L): HA 4.092 4.092 4.019 0.073 RESID 12 (L): CA 57.320 57.320 57.340 -0.020 RESID 12 (L): CB 41.383 41.383 41.941 -0.558 RESID 12 (L): H 8.145 8.145 8.472 -0.327 RESID 13 (Y): HA 4.515 4.515 4.596 -0.081 RESID 13 (Y): CA 57.712 57.712 57.591 0.121 RESID 13 (Y): CB 39.718 39.718 38.527 1.191 RESID 13 (Y): H 7.616 7.616 7.773 -0.157 RESID 14 (G): CA 46.708 46.708 46.038 0.670 RESID 14 (G): H 7.825 7.825 8.052 -0.227 RESID 15 (T): HA 4.690 4.690 4.627 0.063 RESID 15 (T): CA 60.074 60.074 60.095 -0.021 RESID 15 (T): CB 71.665 71.665 70.860 0.805 RESID 15 (T): H 7.618 7.618 7.827 -0.209 RESID 16 (K): HA 4.556 4.556 4.700 -0.144 RESID 16 (K): CA 54.782 54.782 55.657 -0.875 RESID 16 (K): CB 34.305 34.305 31.960 2.345 RESID 16 (K): H 8.873 8.873 8.831 0.042 RESID 17 (G): CA 44.600 44.600 44.652 -0.052 RESID 17 (G): H 8.283 8.283 8.301 -0.018 RESID 18 (P): HA 4.579 4.579 4.494 0.085 RESID 18 (P): CA 62.799 62.799 62.638 0.161 RESID 18 (P): CB 33.234 33.234 32.852 0.382 RESID 19 (G): CA 43.985 43.985 43.893 0.092 RESID 19 (G): H 8.535 8.535 8.480 0.055 RESID 20 (C): HA 4.982 4.982 4.607 0.375 RESID 20 (C): CA 55.904 55.904 59.188 -3.284 RESID 20 (C): CB 39.643 39.643 25.948 13.695 RESID 20 (C): H 9.178 9.178 8.559 0.619 RESID 21 (C): HA 4.434 4.434 4.129 0.305 RESID 21 (C): CA 56.857 56.857 61.744 -4.887 RESID 21 (C): CB 39.151 39.151 27.370 11.781 RESID 21 (C): H 9.959 9.959 9.071 0.888 RESID 22 (N): HA 4.831 4.831 4.750 0.081 RESID 22 (N): CA 52.786 52.786 53.637 -0.851 RESID 22 (N): CB 41.225 41.225 39.615 1.610 RESID 22 (N): H 8.699 8.699 8.050 0.649 RESID 23 (G): CA 45.394 45.394 45.250 0.144 RESID 23 (G): H 8.394 8.394 8.148 0.246 RESID 24 (K): HA 4.488 4.488 4.635 -0.147 RESID 24 (K): CA 55.015 55.015 55.759 -0.744 RESID 24 (K): CB 35.233 35.233 34.967 0.266 RESID 24 (K): H 8.189 8.189 8.219 -0.030 RESID 25 (C): HA 4.701 4.701 4.613 0.088 RESID 25 (C): CA 55.336 55.336 58.462 -3.127 RESID 25 (C): CB 38.089 38.089 27.214 10.875 RESID 25 (C): H 8.928 8.928 8.742 0.186 RESID 26 (I): HA 4.249 4.249 4.259 -0.010 RESID 26 (I): CA 60.017 60.017 59.002 1.016 RESID 26 (I): CB 38.295 38.295 36.886 1.409 RESID 26 (I): H 8.272 8.272 9.030 -0.758 RESID 27 (C): HA 5.292 5.292 4.310 0.982 RESID 27 (C): CA 54.607 54.607 58.661 -4.054 RESID 27 (C): CB 46.328 46.328 25.832 20.496 RESID 27 (C): H 8.782 8.782 8.713 0.069 RESID 28 (R): HA 4.566 4.566 4.695 -0.129 RESID 28 (R): CA 55.129 55.129 54.967 0.162 RESID 28 (R): CB 32.925 32.925 34.233 -1.308 RESID 28 (R): H 8.644 8.644 8.428 0.216 RESID 29 (T): HA 4.573 4.573 4.597 -0.024 RESID 29 (T): CA 62.315 62.315 62.346 -0.031 RESID 29 (T): CB 69.965 69.965 69.703 0.262 RESID 29 (T): H 8.551 8.551 8.409 0.142 RESID 30 (V): HA 4.444 4.444 4.489 -0.045 RESID 30 (V): CA 60.186 60.186 58.919 1.267 RESID 30 (V): CB 32.749 32.749 34.743 -1.994 RESID 30 (V): H 8.578 8.578 8.407 0.171 RESID 31 (P): HA 4.351 4.351 4.225 0.126 RESID 31 (P): CA 64.468 64.468 64.774 -0.306 RESID 31 (P): CB 32.294 32.294 31.820 0.474 RESID 32 (R): HA 4.135 4.135 4.200 -0.065 RESID 32 (R): CA 57.993 57.993 56.371 1.622 RESID 32 (R): CB 29.785 29.785 28.704 1.081 RESID 32 (R): H 8.658 8.658 8.146 0.512 RESID 33 (K): HA 4.395 4.395 4.016 0.379 RESID 33 (K): CA 56.622 56.622 57.116 -0.494 RESID 33 (K): CB 33.815 33.815 29.982 3.833 RESID 33 (K): H 8.200 8.200 8.536 -0.336 RESID 34 (G): CA 46.119 46.119 44.913 1.206 RESID 34 (G): H 8.501 8.501 8.095 0.406 RESID 35 (V): HA 4.417 4.417 4.081 0.336 RESID 35 (V): CA 60.474 60.474 62.505 -2.031 RESID 35 (V): CB 34.629 34.629 31.204 3.425 RESID 35 (V): H 7.317 7.317 8.205 -0.888 RESID 36 (N): HA 5.145 5.145 4.445 0.700 RESID 36 (N): CA 53.013 53.013 54.074 -1.061 RESID 36 (N): CB 40.500 40.500 36.768 3.732 RESID 36 (N): H 8.789 8.789 8.479 0.310 RESID 37 (S): HA 4.656 4.656 4.520 0.136 RESID 37 (S): CA 57.429 57.429 58.394 -0.965 RESID 37 (S): CB 64.251 64.251 63.038 1.213 RESID 37 (S): H 8.774 8.774 8.094 0.680 RESID 38 (C): HA 5.566 5.566 4.914 0.652 RESID 38 (C): CA 55.624 55.624 58.017 -2.393 RESID 38 (C): CB 48.350 48.350 27.489 20.861 RESID 38 (C): H 8.973 8.973 8.592 0.381 RESID 39 (R): HA 5.120 5.120 4.670 0.450 RESID 39 (R): CA 54.635 54.635 54.096 0.539 RESID 39 (R): CB 36.013 36.013 33.714 2.299 RESID 39 (R): H 8.787 8.787 8.617 0.170 RESID 40 (C): HA 4.925 4.925 4.752 0.173 RESID 40 (C): CA 56.037 56.037 60.456 -4.418 RESID 40 (C): CB 39.651 39.651 26.017 13.634 RESID 40 (C): H 8.580 8.580 8.395 0.185 N HA C CA CB H RESID 3 (S): ----- -0.082 ----- 1.916 -0.297 0.714 RESID 4 (K): ----- -0.206 ----- 0.493 ----- -0.091 RESID 5 (N): ----- 0.035 ----- 0.789 0.125 0.056 RESID 6 (E): ----- -0.066 ----- 1.264 -0.038 0.207 RESID 7 (R): ----- 0.186 ----- 0.504 0.561 -0.079 RESID 8 (C): ----- -0.181 ----- -3.384 17.293 -0.839 RESID 9 (G): ----- ----- ----- 0.064 ----- -0.303 RESID 10 (N): ----- -0.209 ----- -0.037 0.941 -0.260 RESID 11 (A): ----- 0.022 ----- 0.580 -0.414 0.323 RESID 12 (L): ----- 0.073 ----- -0.020 -0.558 -0.327 RESID 13 (Y): ----- -0.081 ----- 0.121 1.191 -0.157 RESID 14 (G): ----- ----- ----- 0.670 ----- -0.227 RESID 15 (T): ----- 0.063 ----- -0.021 0.805 -0.209 RESID 16 (K): ----- -0.144 ----- -0.875 2.345 0.042 RESID 17 (G): ----- ----- ----- -0.052 ----- -0.018 RESID 18 (P): ----- 0.085 ----- 0.161 0.382 ----- RESID 19 (G): ----- ----- ----- 0.092 ----- 0.055 RESID 20 (C): ----- 0.375 ----- -3.284 13.695 0.619 RESID 21 (C): ----- 0.305 ----- -4.887 11.781 0.888 RESID 22 (N): ----- 0.081 ----- -0.851 1.610 0.649 RESID 23 (G): ----- ----- ----- 0.144 ----- 0.246 RESID 24 (K): ----- -0.147 ----- -0.744 0.266 -0.030 RESID 25 (C): ----- 0.088 ----- -3.127 10.875 0.186 RESID 26 (I): ----- -0.010 ----- 1.016 1.409 -0.758 RESID 27 (C): ----- 0.982 ----- -4.054 20.496 0.069 RESID 28 (R): ----- -0.129 ----- 0.162 -1.308 0.216 RESID 29 (T): ----- -0.024 ----- -0.031 0.262 0.142 RESID 30 (V): ----- -0.045 ----- 1.267 -1.994 0.171 RESID 31 (P): ----- 0.126 ----- -0.306 0.474 ----- RESID 32 (R): ----- -0.065 ----- 1.622 1.081 0.512 RESID 33 (K): ----- 0.379 ----- -0.494 3.833 -0.336 RESID 34 (G): ----- ----- ----- 1.206 ----- 0.406 RESID 35 (V): ----- 0.336 ----- -2.031 3.425 -0.888 RESID 36 (N): ----- 0.700 ----- -1.061 3.732 0.310 RESID 37 (S): ----- 0.136 ----- -0.965 1.213 0.680 RESID 38 (C): ----- 0.652 ----- -2.393 20.861 0.381 RESID 39 (R): ----- 0.450 ----- 0.539 2.299 0.170 RESID 40 (C): ----- 0.173 ----- -4.418 13.634 0.185 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 45 Average Difference: -0.064 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.759 ppm Count: 39 Average Difference: 0.535 +/- 1.697 ppm DATA CS_STAT_INFO CB RMS: 7.616 ppm Count: 32 Average Difference: -4.115 +/- 6.511 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 37 Average Difference: -0.104 +/- 0.445 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.473 0.265 RESID 2 (A): CA 51.709 51.709 51.568 0.141 RESID 2 (A): CB 21.586 21.586 20.091 1.495 RESID 2 (A): H 9.549 9.549 8.476 1.073 RESID 3 (S): HA 4.413 4.413 4.485 -0.072 RESID 3 (S): CA 58.103 58.103 56.485 1.618 RESID 3 (S): CB 64.407 64.407 64.339 0.068 RESID 3 (S): H 9.174 9.174 8.490 0.684 RESID 4 (K): HA 3.751 3.751 4.037 -0.286 RESID 4 (K): CA 59.020 59.020 58.048 0.972 RESID 4 (K): H 8.275 8.275 8.477 -0.202 RESID 5 (N): HA 4.366 4.366 4.297 0.069 RESID 5 (N): CA 55.761 55.761 54.568 1.193 RESID 5 (N): CB 38.046 38.046 36.815 1.231 RESID 5 (N): H 9.046 9.046 8.689 0.357 RESID 6 (E): HA 4.461 4.461 4.381 0.080 RESID 6 (E): CA 55.983 55.983 55.281 0.702 RESID 6 (E): CB 31.173 31.173 32.969 -1.796 RESID 6 (E): H 8.024 8.024 7.647 0.377 RESID 7 (R): HA 4.641 4.641 4.610 0.031 RESID 7 (R): CA 57.262 57.262 55.909 1.353 RESID 7 (R): CB 30.703 30.703 29.039 1.664 RESID 7 (R): H 8.466 8.466 8.412 0.054 RESID 8 (C): HA 5.089 5.089 5.234 -0.145 RESID 8 (C): CA 52.465 52.465 56.209 -3.744 RESID 8 (C): CB 48.107 48.107 30.610 17.497 RESID 8 (C): H 7.408 7.408 8.295 -0.887 RESID 9 (G): CA 43.986 43.986 43.914 0.072 RESID 9 (G): H 8.194 8.194 8.576 -0.382 RESID 10 (N): HA 4.715 4.715 4.930 -0.215 RESID 10 (N): CA 52.895 52.895 52.987 -0.092 RESID 10 (N): CB 42.114 42.114 41.351 0.763 RESID 10 (N): H 8.083 8.083 8.222 -0.139 RESID 11 (A): HA 4.194 4.194 4.144 0.050 RESID 11 (A): CA 55.288 55.288 54.846 0.442 RESID 11 (A): CB 18.639 18.639 18.866 -0.227 RESID 11 (A): H 9.249 9.249 8.930 0.319 RESID 12 (L): HA 4.092 4.092 4.061 0.031 RESID 12 (L): CA 57.320 57.320 57.427 -0.107 RESID 12 (L): CB 41.383 41.383 42.590 -1.207 RESID 12 (L): H 8.145 8.145 8.516 -0.371 RESID 13 (Y): HA 4.515 4.515 4.626 -0.111 RESID 13 (Y): CA 57.712 57.712 57.596 0.116 RESID 13 (Y): CB 39.718 39.718 38.299 1.419 RESID 13 (Y): H 7.616 7.616 7.650 -0.034 RESID 14 (G): CA 46.708 46.708 46.085 0.623 RESID 14 (G): H 7.825 7.825 7.982 -0.157 RESID 15 (T): HA 4.690 4.690 4.540 0.150 RESID 15 (T): CA 60.074 60.074 60.579 -0.505 RESID 15 (T): CB 71.665 71.665 70.361 1.304 RESID 15 (T): H 7.618 7.618 7.952 -0.334 RESID 16 (K): HA 4.556 4.556 4.580 -0.024 RESID 16 (K): CA 54.782 54.782 56.030 -1.248 RESID 16 (K): CB 34.305 34.305 32.667 1.638 RESID 16 (K): H 8.873 8.873 8.634 0.239 RESID 17 (G): CA 44.600 44.600 44.189 0.411 RESID 17 (G): H 8.283 8.283 7.835 0.448 RESID 18 (P): HA 4.579 4.579 4.497 0.082 RESID 18 (P): CA 62.799 62.799 62.609 0.190 RESID 18 (P): CB 33.234 33.234 33.016 0.218 RESID 19 (G): CA 43.985 43.985 43.816 0.169 RESID 19 (G): H 8.535 8.535 8.475 0.060 RESID 20 (C): HA 4.982 4.982 4.430 0.552 RESID 20 (C): CA 55.904 55.904 59.385 -3.481 RESID 20 (C): CB 39.643 39.643 25.808 13.835 RESID 20 (C): H 9.178 9.178 8.632 0.546 RESID 21 (C): HA 4.434 4.434 4.163 0.271 RESID 21 (C): CA 56.857 56.857 61.813 -4.956 RESID 21 (C): CB 39.151 39.151 27.529 11.622 RESID 21 (C): H 9.959 9.959 8.701 1.258 RESID 22 (N): HA 4.831 4.831 4.830 0.001 RESID 22 (N): CA 52.786 52.786 53.003 -0.217 RESID 22 (N): CB 41.225 41.225 40.520 0.705 RESID 22 (N): H 8.699 8.699 8.210 0.489 RESID 23 (G): CA 45.394 45.394 44.910 0.484 RESID 23 (G): H 8.394 8.394 8.155 0.239 RESID 24 (K): HA 4.488 4.488 4.602 -0.114 RESID 24 (K): CA 55.015 55.015 55.874 -0.859 RESID 24 (K): CB 35.233 35.233 35.068 0.165 RESID 24 (K): H 8.189 8.189 8.381 -0.192 RESID 25 (C): HA 4.701 4.701 4.550 0.151 RESID 25 (C): CA 55.336 55.336 59.414 -4.079 RESID 25 (C): CB 38.089 38.089 26.949 11.140 RESID 25 (C): H 8.928 8.928 8.816 0.112 RESID 26 (I): HA 4.249 4.249 4.275 -0.026 RESID 26 (I): CA 60.017 60.017 59.062 0.955 RESID 26 (I): CB 38.295 38.295 37.456 0.839 RESID 26 (I): H 8.272 8.272 8.912 -0.640 RESID 27 (C): HA 5.292 5.292 4.686 0.606 RESID 27 (C): CA 54.607 54.607 58.150 -3.543 RESID 27 (C): CB 46.328 46.328 26.651 19.677 RESID 27 (C): H 8.782 8.782 8.534 0.248 RESID 28 (R): HA 4.566 4.566 4.685 -0.119 RESID 28 (R): CA 55.129 55.129 55.420 -0.291 RESID 28 (R): CB 32.925 32.925 34.294 -1.369 RESID 28 (R): H 8.644 8.644 8.553 0.091 RESID 29 (T): HA 4.573 4.573 5.371 -0.798 RESID 29 (T): CA 62.315 62.315 60.729 1.586 RESID 29 (T): CB 69.965 69.965 69.279 0.686 RESID 29 (T): H 8.551 8.551 8.298 0.253 RESID 30 (V): HA 4.444 4.444 4.787 -0.343 RESID 30 (V): CA 60.186 60.186 58.024 2.162 RESID 30 (V): CB 32.749 32.749 34.776 -2.027 RESID 30 (V): H 8.578 8.578 8.137 0.441 RESID 31 (P): HA 4.351 4.351 4.200 0.151 RESID 31 (P): CA 64.468 64.468 64.866 -0.398 RESID 31 (P): CB 32.294 32.294 31.809 0.485 RESID 32 (R): HA 4.135 4.135 4.196 -0.061 RESID 32 (R): CA 57.993 57.993 56.267 1.726 RESID 32 (R): CB 29.785 29.785 28.527 1.258 RESID 32 (R): H 8.658 8.658 8.178 0.480 RESID 33 (K): HA 4.395 4.395 3.976 0.419 RESID 33 (K): CA 56.622 56.622 57.370 -0.748 RESID 33 (K): CB 33.815 33.815 30.435 3.380 RESID 33 (K): H 8.200 8.200 8.668 -0.468 RESID 34 (G): CA 46.119 46.119 44.605 1.514 RESID 34 (G): H 8.501 8.501 8.273 0.228 RESID 35 (V): HA 4.417 4.417 3.989 0.428 RESID 35 (V): CA 60.474 60.474 62.156 -1.682 RESID 35 (V): CB 34.629 34.629 30.796 3.833 RESID 35 (V): H 7.317 7.317 7.565 -0.248 RESID 36 (N): HA 5.145 5.145 4.475 0.670 RESID 36 (N): CA 53.013 53.013 54.075 -1.062 RESID 36 (N): CB 40.500 40.500 37.049 3.451 RESID 36 (N): H 8.789 8.789 8.241 0.548 RESID 37 (S): HA 4.656 4.656 4.573 0.083 RESID 37 (S): CA 57.429 57.429 58.017 -0.588 RESID 37 (S): CB 64.251 64.251 63.498 0.752 RESID 37 (S): H 8.774 8.774 8.035 0.739 RESID 38 (C): HA 5.566 5.566 4.918 0.648 RESID 38 (C): CA 55.624 55.624 57.993 -2.369 RESID 38 (C): CB 48.350 48.350 26.789 21.561 RESID 38 (C): H 8.973 8.973 8.791 0.182 RESID 39 (R): HA 5.120 5.120 5.131 -0.011 RESID 39 (R): CA 54.635 54.635 53.936 0.699 RESID 39 (R): CB 36.013 36.013 33.752 2.260 RESID 39 (R): H 8.787 8.787 8.410 0.377 RESID 40 (C): HA 4.925 4.925 4.634 0.291 RESID 40 (C): CA 56.037 56.037 60.330 -4.293 RESID 40 (C): CB 39.651 39.651 25.601 14.050 RESID 40 (C): H 8.580 8.580 8.543 0.037 N HA C CA CB H RESID 3 (S): ----- -0.072 ----- 1.618 0.068 0.684 RESID 4 (K): ----- -0.286 ----- 0.972 ----- -0.202 RESID 5 (N): ----- 0.069 ----- 1.193 1.231 0.357 RESID 6 (E): ----- 0.080 ----- 0.702 -1.796 0.377 RESID 7 (R): ----- 0.031 ----- 1.353 1.664 0.054 RESID 8 (C): ----- -0.145 ----- -3.744 17.497 -0.887 RESID 9 (G): ----- ----- ----- 0.072 ----- -0.382 RESID 10 (N): ----- -0.215 ----- -0.092 0.763 -0.139 RESID 11 (A): ----- 0.050 ----- 0.442 -0.227 0.319 RESID 12 (L): ----- 0.031 ----- -0.107 -1.207 -0.371 RESID 13 (Y): ----- -0.111 ----- 0.116 1.419 -0.034 RESID 14 (G): ----- ----- ----- 0.623 ----- -0.157 RESID 15 (T): ----- 0.150 ----- -0.505 1.304 -0.334 RESID 16 (K): ----- -0.024 ----- -1.248 1.638 0.239 RESID 17 (G): ----- ----- ----- 0.411 ----- 0.448 RESID 18 (P): ----- 0.082 ----- 0.190 0.218 ----- RESID 19 (G): ----- ----- ----- 0.169 ----- 0.060 RESID 20 (C): ----- 0.552 ----- -3.481 13.835 0.546 RESID 21 (C): ----- 0.271 ----- -4.956 11.622 1.258 RESID 22 (N): ----- 0.001 ----- -0.217 0.705 0.489 RESID 23 (G): ----- ----- ----- 0.484 ----- 0.239 RESID 24 (K): ----- -0.114 ----- -0.859 0.165 -0.192 RESID 25 (C): ----- 0.151 ----- -4.079 11.140 0.112 RESID 26 (I): ----- -0.026 ----- 0.955 0.839 -0.640 RESID 27 (C): ----- 0.606 ----- -3.543 19.677 0.248 RESID 28 (R): ----- -0.119 ----- -0.291 -1.369 0.091 RESID 29 (T): ----- -0.798 ----- 1.586 0.686 0.253 RESID 30 (V): ----- -0.343 ----- 2.162 -2.027 0.441 RESID 31 (P): ----- 0.151 ----- -0.398 0.485 ----- RESID 32 (R): ----- -0.061 ----- 1.726 1.258 0.480 RESID 33 (K): ----- 0.419 ----- -0.748 3.380 -0.468 RESID 34 (G): ----- ----- ----- 1.514 ----- 0.228 RESID 35 (V): ----- 0.428 ----- -1.682 3.833 -0.248 RESID 36 (N): ----- 0.670 ----- -1.062 3.451 0.548 RESID 37 (S): ----- 0.083 ----- -0.588 0.752 0.739 RESID 38 (C): ----- 0.648 ----- -2.369 21.561 0.182 RESID 39 (R): ----- -0.011 ----- 0.699 2.260 0.377 RESID 40 (C): ----- 0.291 ----- -4.293 14.050 0.037 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 45 Average Difference: -0.024 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.853 ppm Count: 39 Average Difference: 0.439 +/- 1.824 ppm DATA CS_STAT_INFO CB RMS: 7.660 ppm Count: 32 Average Difference: -4.074 +/- 6.591 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 37 Average Difference: -0.157 +/- 0.446 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.592 0.146 RESID 2 (A): CA 51.709 51.709 51.974 -0.265 RESID 2 (A): CB 21.586 21.586 20.347 1.239 RESID 2 (A): H 9.549 9.549 8.567 0.982 RESID 3 (S): HA 4.413 4.413 4.796 -0.383 RESID 3 (S): CA 58.103 58.103 56.188 1.915 RESID 3 (S): CB 64.407 64.407 65.489 -1.082 RESID 3 (S): H 9.174 9.174 8.449 0.725 RESID 4 (K): HA 3.751 3.751 4.023 -0.272 RESID 4 (K): CA 59.020 59.020 57.975 1.045 RESID 4 (K): H 8.275 8.275 8.542 -0.267 RESID 5 (N): HA 4.366 4.366 4.238 0.128 RESID 5 (N): CA 55.761 55.761 54.693 1.068 RESID 5 (N): CB 38.046 38.046 37.530 0.516 RESID 5 (N): H 9.046 9.046 8.816 0.230 RESID 6 (E): HA 4.461 4.461 4.586 -0.125 RESID 6 (E): CA 55.983 55.983 54.714 1.269 RESID 6 (E): CB 31.173 31.173 32.290 -1.117 RESID 6 (E): H 8.024 8.024 7.868 0.156 RESID 7 (R): HA 4.641 4.641 4.533 0.108 RESID 7 (R): CA 57.262 57.262 56.220 1.042 RESID 7 (R): CB 30.703 30.703 30.346 0.357 RESID 7 (R): H 8.466 8.466 8.368 0.098 RESID 8 (C): HA 5.089 5.089 5.142 -0.053 RESID 8 (C): CA 52.465 52.465 56.279 -3.814 RESID 8 (C): CB 48.107 48.107 30.943 17.164 RESID 8 (C): H 7.408 7.408 8.486 -1.078 RESID 9 (G): CA 43.986 43.986 44.141 -0.155 RESID 9 (G): H 8.194 8.194 8.573 -0.379 RESID 10 (N): HA 4.715 4.715 4.943 -0.228 RESID 10 (N): CA 52.895 52.895 53.061 -0.166 RESID 10 (N): CB 42.114 42.114 41.492 0.621 RESID 10 (N): H 8.083 8.083 8.304 -0.221 RESID 11 (A): HA 4.194 4.194 4.134 0.060 RESID 11 (A): CA 55.288 55.288 54.888 0.400 RESID 11 (A): CB 18.639 18.639 18.819 -0.180 RESID 11 (A): H 9.249 9.249 8.932 0.317 RESID 12 (L): HA 4.092 4.092 4.044 0.048 RESID 12 (L): CA 57.320 57.320 57.431 -0.111 RESID 12 (L): CB 41.383 41.383 42.418 -1.035 RESID 12 (L): H 8.145 8.145 8.588 -0.443 RESID 13 (Y): HA 4.515 4.515 4.622 -0.107 RESID 13 (Y): CA 57.712 57.712 57.649 0.063 RESID 13 (Y): CB 39.718 39.718 38.893 0.825 RESID 13 (Y): H 7.616 7.616 7.643 -0.027 RESID 14 (G): CA 46.708 46.708 46.042 0.666 RESID 14 (G): H 7.825 7.825 8.075 -0.250 RESID 15 (T): HA 4.690 4.690 4.619 0.071 RESID 15 (T): CA 60.074 60.074 60.167 -0.093 RESID 15 (T): CB 71.665 71.665 70.683 0.982 RESID 15 (T): H 7.618 7.618 7.821 -0.203 RESID 16 (K): HA 4.556 4.556 4.637 -0.081 RESID 16 (K): CA 54.782 54.782 55.547 -0.764 RESID 16 (K): CB 34.305 34.305 31.372 2.933 RESID 16 (K): H 8.873 8.873 8.854 0.019 RESID 17 (G): CA 44.600 44.600 43.850 0.750 RESID 17 (G): H 8.283 8.283 8.095 0.188 RESID 18 (P): HA 4.579 4.579 4.542 0.037 RESID 18 (P): CA 62.799 62.799 62.522 0.277 RESID 18 (P): CB 33.234 33.234 33.043 0.191 RESID 19 (G): CA 43.985 43.985 43.773 0.212 RESID 19 (G): H 8.535 8.535 8.320 0.215 RESID 20 (C): HA 4.982 4.982 4.397 0.585 RESID 20 (C): CA 55.904 55.904 59.821 -3.917 RESID 20 (C): CB 39.643 39.643 25.764 13.879 RESID 20 (C): H 9.178 9.178 8.888 0.290 RESID 21 (C): HA 4.434 4.434 4.137 0.297 RESID 21 (C): CA 56.857 56.857 61.778 -4.921 RESID 21 (C): CB 39.151 39.151 27.335 11.816 RESID 21 (C): H 9.959 9.959 8.771 1.188 RESID 22 (N): HA 4.831 4.831 4.715 0.116 RESID 22 (N): CA 52.786 52.786 53.661 -0.875 RESID 22 (N): CB 41.225 41.225 39.867 1.357 RESID 22 (N): H 8.699 8.699 8.023 0.676 RESID 23 (G): CA 45.394 45.394 44.846 0.548 RESID 23 (G): H 8.394 8.394 8.168 0.226 RESID 24 (K): HA 4.488 4.488 4.590 -0.102 RESID 24 (K): CA 55.015 55.015 55.471 -0.456 RESID 24 (K): CB 35.233 35.233 34.027 1.206 RESID 24 (K): H 8.189 8.189 8.182 0.007 RESID 25 (C): HA 4.701 4.701 4.866 -0.165 RESID 25 (C): CA 55.336 55.336 59.518 -4.182 RESID 25 (C): CB 38.089 38.089 27.663 10.426 RESID 25 (C): H 8.928 8.928 8.669 0.259 RESID 26 (I): HA 4.249 4.249 4.451 -0.202 RESID 26 (I): CA 60.017 60.017 60.111 -0.094 RESID 26 (I): CB 38.295 38.295 40.454 -2.159 RESID 26 (I): H 8.272 8.272 9.152 -0.880 RESID 27 (C): HA 5.292 5.292 4.820 0.472 RESID 27 (C): CA 54.607 54.607 57.502 -2.895 RESID 27 (C): CB 46.328 46.328 27.364 18.964 RESID 27 (C): H 8.782 8.782 8.601 0.181 RESID 28 (R): HA 4.566 4.566 4.664 -0.098 RESID 28 (R): CA 55.129 55.129 55.437 -0.308 RESID 28 (R): CB 32.925 32.925 34.311 -1.386 RESID 28 (R): H 8.644 8.644 8.125 0.519 RESID 29 (T): HA 4.573 4.573 5.251 -0.678 RESID 29 (T): CA 62.315 62.315 60.452 1.863 RESID 29 (T): CB 69.965 69.965 69.028 0.937 RESID 29 (T): H 8.551 8.551 8.277 0.274 RESID 30 (V): HA 4.444 4.444 4.588 -0.144 RESID 30 (V): CA 60.186 60.186 58.942 1.244 RESID 30 (V): CB 32.749 32.749 35.226 -2.477 RESID 30 (V): H 8.578 8.578 8.188 0.390 RESID 31 (P): HA 4.351 4.351 4.206 0.145 RESID 31 (P): CA 64.468 64.468 64.896 -0.428 RESID 31 (P): CB 32.294 32.294 31.907 0.386 RESID 32 (R): HA 4.135 4.135 4.224 -0.089 RESID 32 (R): CA 57.993 57.993 56.269 1.724 RESID 32 (R): CB 29.785 29.785 28.579 1.206 RESID 32 (R): H 8.658 8.658 7.995 0.663 RESID 33 (K): HA 4.395 4.395 3.999 0.396 RESID 33 (K): CA 56.622 56.622 57.326 -0.704 RESID 33 (K): CB 33.815 33.815 29.821 3.994 RESID 33 (K): H 8.200 8.200 8.588 -0.388 RESID 34 (G): CA 46.119 46.119 44.965 1.154 RESID 34 (G): H 8.501 8.501 7.866 0.635 RESID 35 (V): HA 4.417 4.417 3.866 0.551 RESID 35 (V): CA 60.474 60.474 62.368 -1.894 RESID 35 (V): CB 34.629 34.629 30.756 3.873 RESID 35 (V): H 7.317 7.317 7.801 -0.484 RESID 36 (N): HA 5.145 5.145 4.476 0.669 RESID 36 (N): CA 53.013 53.013 54.111 -1.098 RESID 36 (N): CB 40.500 40.500 36.840 3.660 RESID 36 (N): H 8.789 8.789 8.249 0.540 RESID 37 (S): HA 4.656 4.656 4.569 0.087 RESID 37 (S): CA 57.429 57.429 57.901 -0.472 RESID 37 (S): CB 64.251 64.251 63.304 0.947 RESID 37 (S): H 8.774 8.774 7.951 0.823 RESID 38 (C): HA 5.566 5.566 4.885 0.681 RESID 38 (C): CA 55.624 55.624 57.544 -1.920 RESID 38 (C): CB 48.350 48.350 27.258 21.093 RESID 38 (C): H 8.973 8.973 8.594 0.379 RESID 39 (R): HA 5.120 5.120 5.421 -0.301 RESID 39 (R): CA 54.635 54.635 52.015 2.620 RESID 39 (R): CB 36.013 36.013 32.834 3.179 RESID 39 (R): H 8.787 8.787 8.517 0.270 RESID 40 (C): HA 4.925 4.925 4.588 0.337 RESID 40 (C): CA 56.037 56.037 60.386 -4.349 RESID 40 (C): CB 39.651 39.651 26.388 13.263 RESID 40 (C): H 8.580 8.580 8.473 0.107 N HA C CA CB H RESID 3 (S): ----- -0.383 ----- 1.915 -1.082 0.725 RESID 4 (K): ----- -0.272 ----- 1.045 ----- -0.267 RESID 5 (N): ----- 0.128 ----- 1.068 0.516 0.230 RESID 6 (E): ----- -0.125 ----- 1.269 -1.117 0.156 RESID 7 (R): ----- 0.108 ----- 1.042 0.357 0.098 RESID 8 (C): ----- -0.053 ----- -3.814 17.164 -1.078 RESID 9 (G): ----- ----- ----- -0.155 ----- -0.379 RESID 10 (N): ----- -0.228 ----- -0.166 0.621 -0.221 RESID 11 (A): ----- 0.060 ----- 0.400 -0.180 0.317 RESID 12 (L): ----- 0.048 ----- -0.111 -1.035 -0.443 RESID 13 (Y): ----- -0.107 ----- 0.063 0.825 -0.027 RESID 14 (G): ----- ----- ----- 0.666 ----- -0.250 RESID 15 (T): ----- 0.071 ----- -0.093 0.982 -0.203 RESID 16 (K): ----- -0.081 ----- -0.764 2.933 0.019 RESID 17 (G): ----- ----- ----- 0.750 ----- 0.188 RESID 18 (P): ----- 0.037 ----- 0.277 0.191 ----- RESID 19 (G): ----- ----- ----- 0.212 ----- 0.215 RESID 20 (C): ----- 0.585 ----- -3.917 13.879 0.290 RESID 21 (C): ----- 0.297 ----- -4.921 11.816 1.188 RESID 22 (N): ----- 0.116 ----- -0.875 1.357 0.676 RESID 23 (G): ----- ----- ----- 0.548 ----- 0.226 RESID 24 (K): ----- -0.102 ----- -0.456 1.206 0.007 RESID 25 (C): ----- -0.165 ----- -4.182 10.426 0.259 RESID 26 (I): ----- -0.202 ----- -0.094 -2.159 -0.880 RESID 27 (C): ----- 0.472 ----- -2.895 18.964 0.181 RESID 28 (R): ----- -0.098 ----- -0.308 -1.386 0.519 RESID 29 (T): ----- -0.678 ----- 1.863 0.937 0.274 RESID 30 (V): ----- -0.144 ----- 1.244 -2.477 0.390 RESID 31 (P): ----- 0.145 ----- -0.428 0.386 ----- RESID 32 (R): ----- -0.089 ----- 1.724 1.206 0.663 RESID 33 (K): ----- 0.396 ----- -0.704 3.994 -0.388 RESID 34 (G): ----- ----- ----- 1.154 ----- 0.635 RESID 35 (V): ----- 0.551 ----- -1.894 3.873 -0.484 RESID 36 (N): ----- 0.669 ----- -1.098 3.660 0.540 RESID 37 (S): ----- 0.087 ----- -0.472 0.947 0.823 RESID 38 (C): ----- 0.681 ----- -1.920 21.093 0.379 RESID 39 (R): ----- -0.301 ----- 2.620 3.179 0.270 RESID 40 (C): ----- 0.337 ----- -4.349 13.263 0.107 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 45 Average Difference: 0.004 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.870 ppm Count: 39 Average Difference: 0.411 +/- 1.849 ppm DATA CS_STAT_INFO CB RMS: 7.512 ppm Count: 32 Average Difference: -3.924 +/- 6.508 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 37 Average Difference: -0.155 +/- 0.483 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.392 0.346 RESID 2 (A): CA 51.709 51.709 51.673 0.036 RESID 2 (A): CB 21.586 21.586 19.968 1.618 RESID 2 (A): H 9.549 9.549 8.564 0.985 RESID 3 (S): HA 4.413 4.413 4.490 -0.077 RESID 3 (S): CA 58.103 58.103 56.429 1.674 RESID 3 (S): CB 64.407 64.407 64.163 0.244 RESID 3 (S): H 9.174 9.174 8.342 0.832 RESID 4 (K): HA 3.751 3.751 4.042 -0.291 RESID 4 (K): CA 59.020 59.020 57.902 1.118 RESID 4 (K): H 8.275 8.275 8.383 -0.108 RESID 5 (N): HA 4.366 4.366 4.369 -0.003 RESID 5 (N): CA 55.761 55.761 54.790 0.971 RESID 5 (N): CB 38.046 38.046 38.048 -0.002 RESID 5 (N): H 9.046 9.046 8.869 0.177 RESID 6 (E): HA 4.461 4.461 4.317 0.144 RESID 6 (E): CA 55.983 55.983 55.952 0.031 RESID 6 (E): CB 31.173 31.173 31.865 -0.692 RESID 6 (E): H 8.024 8.024 7.678 0.346 RESID 7 (R): HA 4.641 4.641 4.462 0.179 RESID 7 (R): CA 57.262 57.262 55.808 1.454 RESID 7 (R): CB 30.703 30.703 29.328 1.375 RESID 7 (R): H 8.466 8.466 8.406 0.060 RESID 8 (C): HA 5.089 5.089 4.947 0.142 RESID 8 (C): CA 52.465 52.465 56.280 -3.815 RESID 8 (C): CB 48.107 48.107 30.728 17.379 RESID 8 (C): H 7.408 7.408 8.310 -0.902 RESID 9 (G): CA 43.986 43.986 43.898 0.088 RESID 9 (G): H 8.194 8.194 8.521 -0.327 RESID 10 (N): HA 4.715 4.715 4.910 -0.195 RESID 10 (N): CA 52.895 52.895 53.225 -0.330 RESID 10 (N): CB 42.114 42.114 41.585 0.529 RESID 10 (N): H 8.083 8.083 8.056 0.027 RESID 11 (A): HA 4.194 4.194 4.176 0.018 RESID 11 (A): CA 55.288 55.288 54.883 0.405 RESID 11 (A): CB 18.639 18.639 18.733 -0.094 RESID 11 (A): H 9.249 9.249 8.949 0.300 RESID 12 (L): HA 4.092 4.092 4.026 0.066 RESID 12 (L): CA 57.320 57.320 57.518 -0.198 RESID 12 (L): CB 41.383 41.383 42.312 -0.929 RESID 12 (L): H 8.145 8.145 8.398 -0.253 RESID 13 (Y): HA 4.515 4.515 4.578 -0.063 RESID 13 (Y): CA 57.712 57.712 58.531 -0.819 RESID 13 (Y): CB 39.718 39.718 39.032 0.686 RESID 13 (Y): H 7.616 7.616 7.968 -0.352 RESID 14 (G): CA 46.708 46.708 45.108 1.599 RESID 14 (G): H 7.825 7.825 7.923 -0.098 RESID 15 (T): HA 4.690 4.690 4.642 0.048 RESID 15 (T): CA 60.074 60.074 60.499 -0.425 RESID 15 (T): CB 71.665 71.665 70.588 1.077 RESID 15 (T): H 7.618 7.618 7.976 -0.358 RESID 16 (K): HA 4.556 4.556 4.490 0.066 RESID 16 (K): CA 54.782 54.782 55.286 -0.504 RESID 16 (K): CB 34.305 34.305 31.186 3.119 RESID 16 (K): H 8.873 8.873 8.677 0.196 RESID 17 (G): CA 44.600 44.600 43.853 0.747 RESID 17 (G): H 8.283 8.283 7.328 0.955 RESID 18 (P): HA 4.579 4.579 4.414 0.165 RESID 18 (P): CA 62.799 62.799 62.789 0.010 RESID 18 (P): CB 33.234 33.234 32.915 0.319 RESID 19 (G): CA 43.985 43.985 43.566 0.419 RESID 19 (G): H 8.535 8.535 8.419 0.116 RESID 20 (C): HA 4.982 4.982 4.460 0.522 RESID 20 (C): CA 55.904 55.904 59.869 -3.965 RESID 20 (C): CB 39.643 39.643 25.355 14.289 RESID 20 (C): H 9.178 9.178 8.937 0.241 RESID 21 (C): HA 4.434 4.434 4.193 0.241 RESID 21 (C): CA 56.857 56.857 61.093 -4.236 RESID 21 (C): CB 39.151 39.151 27.143 12.008 RESID 21 (C): H 9.959 9.959 8.845 1.114 RESID 22 (N): HA 4.831 4.831 4.738 0.093 RESID 22 (N): CA 52.786 52.786 52.618 0.168 RESID 22 (N): CB 41.225 41.225 38.829 2.396 RESID 22 (N): H 8.699 8.699 8.185 0.514 RESID 23 (G): CA 45.394 45.394 45.064 0.330 RESID 23 (G): H 8.394 8.394 8.228 0.166 RESID 24 (K): HA 4.488 4.488 4.608 -0.120 RESID 24 (K): CA 55.015 55.015 55.515 -0.500 RESID 24 (K): CB 35.233 35.233 34.662 0.571 RESID 24 (K): H 8.189 8.189 8.222 -0.033 RESID 25 (C): HA 4.701 4.701 4.408 0.293 RESID 25 (C): CA 55.336 55.336 59.390 -4.054 RESID 25 (C): CB 38.089 38.089 26.445 11.643 RESID 25 (C): H 8.928 8.928 8.819 0.109 RESID 26 (I): HA 4.249 4.249 4.135 0.114 RESID 26 (I): CA 60.017 60.017 59.521 0.496 RESID 26 (I): CB 38.295 38.295 35.502 2.793 RESID 26 (I): H 8.272 8.272 8.965 -0.693 RESID 27 (C): HA 5.292 5.292 4.526 0.766 RESID 27 (C): CA 54.607 54.607 58.692 -4.085 RESID 27 (C): CB 46.328 46.328 26.699 19.629 RESID 27 (C): H 8.782 8.782 8.355 0.427 RESID 28 (R): HA 4.566 4.566 4.614 -0.048 RESID 28 (R): CA 55.129 55.129 54.524 0.605 RESID 28 (R): CB 32.925 32.925 34.985 -2.060 RESID 28 (R): H 8.644 8.644 8.412 0.232 RESID 29 (T): HA 4.573 4.573 4.774 -0.201 RESID 29 (T): CA 62.315 62.315 62.026 0.289 RESID 29 (T): CB 69.965 69.965 68.575 1.391 RESID 29 (T): H 8.551 8.551 8.341 0.210 RESID 30 (V): HA 4.444 4.444 4.381 0.063 RESID 30 (V): CA 60.186 60.186 59.039 1.147 RESID 30 (V): CB 32.749 32.749 33.769 -1.020 RESID 30 (V): H 8.578 8.578 8.336 0.242 RESID 31 (P): HA 4.351 4.351 4.243 0.108 RESID 31 (P): CA 64.468 64.468 65.216 -0.748 RESID 31 (P): CB 32.294 32.294 31.579 0.715 RESID 32 (R): HA 4.135 4.135 4.305 -0.170 RESID 32 (R): CA 57.993 57.993 55.615 2.378 RESID 32 (R): CB 29.785 29.785 28.410 1.375 RESID 32 (R): H 8.658 8.658 8.254 0.404 RESID 33 (K): HA 4.395 4.395 3.964 0.431 RESID 33 (K): CA 56.622 56.622 57.273 -0.651 RESID 33 (K): CB 33.815 33.815 29.964 3.851 RESID 33 (K): H 8.200 8.200 8.130 0.070 RESID 34 (G): CA 46.119 46.119 45.222 0.897 RESID 34 (G): H 8.501 8.501 7.893 0.608 RESID 35 (V): HA 4.417 4.417 4.201 0.216 RESID 35 (V): CA 60.474 60.474 62.105 -1.631 RESID 35 (V): CB 34.629 34.629 30.218 4.412 RESID 35 (V): H 7.317 7.317 8.331 -1.014 RESID 36 (N): HA 5.145 5.145 4.584 0.561 RESID 36 (N): CA 53.013 53.013 53.066 -0.053 RESID 36 (N): CB 40.500 40.500 40.589 -0.089 RESID 36 (N): H 8.789 8.789 8.083 0.706 RESID 37 (S): HA 4.656 4.656 4.642 0.014 RESID 37 (S): CA 57.429 57.429 57.470 -0.041 RESID 37 (S): CB 64.251 64.251 62.401 1.851 RESID 37 (S): H 8.774 8.774 8.100 0.674 RESID 38 (C): HA 5.566 5.566 4.741 0.825 RESID 38 (C): CA 55.624 55.624 58.445 -2.821 RESID 38 (C): CB 48.350 48.350 26.104 22.246 RESID 38 (C): H 8.973 8.973 8.394 0.579 RESID 39 (R): HA 5.120 5.120 4.912 0.208 RESID 39 (R): CA 54.635 54.635 53.881 0.754 RESID 39 (R): CB 36.013 36.013 32.458 3.555 RESID 39 (R): H 8.787 8.787 8.380 0.407 RESID 40 (C): HA 4.925 4.925 4.387 0.538 RESID 40 (C): CA 56.037 56.037 61.233 -5.196 RESID 40 (C): CB 39.651 39.651 25.127 14.524 RESID 40 (C): H 8.580 8.580 8.667 -0.087 N HA C CA CB H RESID 3 (S): ----- -0.077 ----- 1.674 0.244 0.832 RESID 4 (K): ----- -0.291 ----- 1.118 ----- -0.108 RESID 5 (N): ----- -0.003 ----- 0.971 -0.002 0.177 RESID 6 (E): ----- 0.144 ----- 0.031 -0.692 0.346 RESID 7 (R): ----- 0.179 ----- 1.454 1.375 0.060 RESID 8 (C): ----- 0.142 ----- -3.815 17.379 -0.902 RESID 9 (G): ----- ----- ----- 0.088 ----- -0.327 RESID 10 (N): ----- -0.195 ----- -0.330 0.529 0.027 RESID 11 (A): ----- 0.018 ----- 0.405 -0.094 0.300 RESID 12 (L): ----- 0.066 ----- -0.198 -0.929 -0.253 RESID 13 (Y): ----- -0.063 ----- -0.819 0.686 -0.352 RESID 14 (G): ----- ----- ----- 1.599 ----- -0.098 RESID 15 (T): ----- 0.048 ----- -0.425 1.077 -0.358 RESID 16 (K): ----- 0.066 ----- -0.504 3.119 0.196 RESID 17 (G): ----- ----- ----- 0.747 ----- 0.955 RESID 18 (P): ----- 0.165 ----- 0.010 0.319 ----- RESID 19 (G): ----- ----- ----- 0.419 ----- 0.116 RESID 20 (C): ----- 0.522 ----- -3.965 14.289 0.241 RESID 21 (C): ----- 0.241 ----- -4.236 12.008 1.114 RESID 22 (N): ----- 0.093 ----- 0.168 2.396 0.514 RESID 23 (G): ----- ----- ----- 0.330 ----- 0.166 RESID 24 (K): ----- -0.120 ----- -0.500 0.571 -0.033 RESID 25 (C): ----- 0.293 ----- -4.054 11.643 0.109 RESID 26 (I): ----- 0.114 ----- 0.496 2.793 -0.693 RESID 27 (C): ----- 0.766 ----- -4.085 19.629 0.427 RESID 28 (R): ----- -0.048 ----- 0.605 -2.060 0.232 RESID 29 (T): ----- -0.201 ----- 0.289 1.391 0.210 RESID 30 (V): ----- 0.063 ----- 1.147 -1.020 0.242 RESID 31 (P): ----- 0.108 ----- -0.748 0.715 ----- RESID 32 (R): ----- -0.170 ----- 2.378 1.375 0.404 RESID 33 (K): ----- 0.431 ----- -0.651 3.851 0.070 RESID 34 (G): ----- ----- ----- 0.897 ----- 0.608 RESID 35 (V): ----- 0.216 ----- -1.631 4.412 -1.014 RESID 36 (N): ----- 0.561 ----- -0.053 -0.089 0.706 RESID 37 (S): ----- 0.014 ----- -0.041 1.851 0.674 RESID 38 (C): ----- 0.825 ----- -2.821 22.246 0.579 RESID 39 (R): ----- 0.208 ----- 0.754 3.555 0.407 RESID 40 (C): ----- 0.538 ----- -5.196 14.524 -0.087 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 45 Average Difference: -0.084 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.903 ppm Count: 39 Average Difference: 0.473 +/- 1.867 ppm DATA CS_STAT_INFO CB RMS: 7.843 ppm Count: 32 Average Difference: -4.335 +/- 6.641 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 37 Average Difference: -0.175 +/- 0.484 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.607 0.131 RESID 2 (A): CA 51.709 51.709 51.562 0.147 RESID 2 (A): CB 21.586 21.586 20.427 1.159 RESID 2 (A): H 9.549 9.549 8.357 1.192 RESID 3 (S): HA 4.413 4.413 4.675 -0.262 RESID 3 (S): CA 58.103 58.103 56.826 1.277 RESID 3 (S): CB 64.407 64.407 64.492 -0.085 RESID 3 (S): H 9.174 9.174 8.385 0.789 RESID 4 (K): HA 3.751 3.751 4.019 -0.268 RESID 4 (K): CA 59.020 59.020 57.788 1.232 RESID 4 (K): H 8.275 8.275 8.471 -0.196 RESID 5 (N): HA 4.366 4.366 4.285 0.081 RESID 5 (N): CA 55.761 55.761 55.082 0.679 RESID 5 (N): CB 38.046 38.046 37.014 1.032 RESID 5 (N): H 9.046 9.046 8.870 0.176 RESID 6 (E): HA 4.461 4.461 4.539 -0.078 RESID 6 (E): CA 55.983 55.983 55.124 0.859 RESID 6 (E): CB 31.173 31.173 31.310 -0.137 RESID 6 (E): H 8.024 8.024 7.754 0.270 RESID 7 (R): HA 4.641 4.641 4.472 0.169 RESID 7 (R): CA 57.262 57.262 56.282 0.980 RESID 7 (R): CB 30.703 30.703 29.800 0.903 RESID 7 (R): H 8.466 8.466 8.568 -0.102 RESID 8 (C): HA 5.089 5.089 5.343 -0.254 RESID 8 (C): CA 52.465 52.465 55.685 -3.220 RESID 8 (C): CB 48.107 48.107 31.166 16.941 RESID 8 (C): H 7.408 7.408 8.552 -1.144 RESID 9 (G): CA 43.986 43.986 44.201 -0.215 RESID 9 (G): H 8.194 8.194 8.763 -0.569 RESID 10 (N): HA 4.715 4.715 4.967 -0.252 RESID 10 (N): CA 52.895 52.895 52.817 0.078 RESID 10 (N): CB 42.114 42.114 41.559 0.554 RESID 10 (N): H 8.083 8.083 8.177 -0.094 RESID 11 (A): HA 4.194 4.194 4.170 0.024 RESID 11 (A): CA 55.288 55.288 54.751 0.537 RESID 11 (A): CB 18.639 18.639 19.042 -0.403 RESID 11 (A): H 9.249 9.249 8.948 0.301 RESID 12 (L): HA 4.092 4.092 3.984 0.108 RESID 12 (L): CA 57.320 57.320 57.249 0.071 RESID 12 (L): CB 41.383 41.383 41.908 -0.525 RESID 12 (L): H 8.145 8.145 8.577 -0.432 RESID 13 (Y): HA 4.515 4.515 4.595 -0.080 RESID 13 (Y): CA 57.712 57.712 57.526 0.186 RESID 13 (Y): CB 39.718 39.718 38.573 1.145 RESID 13 (Y): H 7.616 7.616 7.640 -0.024 RESID 14 (G): CA 46.708 46.708 46.016 0.692 RESID 14 (G): H 7.825 7.825 8.161 -0.336 RESID 15 (T): HA 4.690 4.690 4.607 0.083 RESID 15 (T): CA 60.074 60.074 60.302 -0.228 RESID 15 (T): CB 71.665 71.665 70.590 1.075 RESID 15 (T): H 7.618 7.618 7.899 -0.281 RESID 16 (K): HA 4.556 4.556 4.689 -0.133 RESID 16 (K): CA 54.782 54.782 55.587 -0.805 RESID 16 (K): CB 34.305 34.305 32.316 1.989 RESID 16 (K): H 8.873 8.873 8.770 0.103 RESID 17 (G): CA 44.600 44.600 44.731 -0.131 RESID 17 (G): H 8.283 8.283 8.322 -0.039 RESID 18 (P): HA 4.579 4.579 4.515 0.064 RESID 18 (P): CA 62.799 62.799 62.971 -0.172 RESID 18 (P): CB 33.234 33.234 32.781 0.454 RESID 19 (G): CA 43.985 43.985 43.473 0.512 RESID 19 (G): H 8.535 8.535 8.076 0.459 RESID 20 (C): HA 4.982 4.982 4.814 0.168 RESID 20 (C): CA 55.904 55.904 59.580 -3.676 RESID 20 (C): CB 39.643 39.643 25.854 13.789 RESID 20 (C): H 9.178 9.178 8.785 0.393 RESID 21 (C): HA 4.434 4.434 4.184 0.250 RESID 21 (C): CA 56.857 56.857 61.059 -4.202 RESID 21 (C): CB 39.151 39.151 27.433 11.719 RESID 21 (C): H 9.959 9.959 8.991 0.968 RESID 22 (N): HA 4.831 4.831 4.876 -0.045 RESID 22 (N): CA 52.786 52.786 53.287 -0.501 RESID 22 (N): CB 41.225 41.225 39.638 1.587 RESID 22 (N): H 8.699 8.699 8.282 0.417 RESID 23 (G): CA 45.394 45.394 45.215 0.179 RESID 23 (G): H 8.394 8.394 8.231 0.163 RESID 24 (K): HA 4.488 4.488 4.623 -0.135 RESID 24 (K): CA 55.015 55.015 56.034 -1.019 RESID 24 (K): CB 35.233 35.233 36.344 -1.111 RESID 24 (K): H 8.189 8.189 8.273 -0.084 RESID 25 (C): HA 4.701 4.701 4.792 -0.091 RESID 25 (C): CA 55.336 55.336 58.689 -3.353 RESID 25 (C): CB 38.089 38.089 27.281 10.808 RESID 25 (C): H 8.928 8.928 8.604 0.324 RESID 26 (I): HA 4.249 4.249 4.290 -0.041 RESID 26 (I): CA 60.017 60.017 60.235 -0.218 RESID 26 (I): CB 38.295 38.295 39.808 -1.513 RESID 26 (I): H 8.272 8.272 8.761 -0.489 RESID 27 (C): HA 5.292 5.292 4.818 0.474 RESID 27 (C): CA 54.607 54.607 57.279 -2.671 RESID 27 (C): CB 46.328 46.328 27.610 18.718 RESID 27 (C): H 8.782 8.782 8.853 -0.071 RESID 28 (R): HA 4.566 4.566 4.729 -0.163 RESID 28 (R): CA 55.129 55.129 54.941 0.188 RESID 28 (R): CB 32.925 32.925 34.588 -1.663 RESID 28 (R): H 8.644 8.644 8.271 0.373 RESID 29 (T): HA 4.573 4.573 4.933 -0.360 RESID 29 (T): CA 62.315 62.315 61.450 0.865 RESID 29 (T): CB 69.965 69.965 69.682 0.283 RESID 29 (T): H 8.551 8.551 8.428 0.123 RESID 30 (V): HA 4.444 4.444 4.496 -0.052 RESID 30 (V): CA 60.186 60.186 58.904 1.282 RESID 30 (V): CB 32.749 32.749 35.033 -2.284 RESID 30 (V): H 8.578 8.578 8.669 -0.091 RESID 31 (P): HA 4.351 4.351 4.229 0.122 RESID 31 (P): CA 64.468 64.468 64.783 -0.315 RESID 31 (P): CB 32.294 32.294 31.807 0.487 RESID 32 (R): HA 4.135 4.135 4.209 -0.074 RESID 32 (R): CA 57.993 57.993 56.068 1.925 RESID 32 (R): CB 29.785 29.785 28.424 1.361 RESID 32 (R): H 8.658 8.658 8.145 0.513 RESID 33 (K): HA 4.395 4.395 3.971 0.424 RESID 33 (K): CA 56.622 56.622 57.147 -0.525 RESID 33 (K): CB 33.815 33.815 30.674 3.141 RESID 33 (K): H 8.200 8.200 8.608 -0.408 RESID 34 (G): CA 46.119 46.119 44.953 1.166 RESID 34 (G): H 8.501 8.501 8.010 0.491 RESID 35 (V): HA 4.417 4.417 4.117 0.300 RESID 35 (V): CA 60.474 60.474 62.406 -1.932 RESID 35 (V): CB 34.629 34.629 31.262 3.366 RESID 35 (V): H 7.317 7.317 8.220 -0.903 RESID 36 (N): HA 5.145 5.145 4.491 0.654 RESID 36 (N): CA 53.013 53.013 54.201 -1.188 RESID 36 (N): CB 40.500 40.500 35.942 4.558 RESID 36 (N): H 8.789 8.789 8.454 0.335 RESID 37 (S): HA 4.656 4.656 4.379 0.277 RESID 37 (S): CA 57.429 57.429 59.108 -1.679 RESID 37 (S): CB 64.251 64.251 63.567 0.684 RESID 37 (S): H 8.774 8.774 8.122 0.652 RESID 38 (C): HA 5.566 5.566 4.930 0.636 RESID 38 (C): CA 55.624 55.624 57.217 -1.593 RESID 38 (C): CB 48.350 48.350 26.976 21.374 RESID 38 (C): H 8.973 8.973 8.649 0.324 RESID 39 (R): HA 5.120 5.120 4.666 0.454 RESID 39 (R): CA 54.635 54.635 53.469 1.166 RESID 39 (R): CB 36.013 36.013 33.150 2.863 RESID 39 (R): H 8.787 8.787 8.654 0.133 RESID 40 (C): HA 4.925 4.925 4.647 0.278 RESID 40 (C): CA 56.037 56.037 60.802 -4.765 RESID 40 (C): CB 39.651 39.651 26.119 13.532 RESID 40 (C): H 8.580 8.580 8.430 0.150 N HA C CA CB H RESID 3 (S): ----- -0.262 ----- 1.277 -0.085 0.789 RESID 4 (K): ----- -0.268 ----- 1.232 ----- -0.196 RESID 5 (N): ----- 0.081 ----- 0.679 1.032 0.176 RESID 6 (E): ----- -0.078 ----- 0.859 -0.137 0.270 RESID 7 (R): ----- 0.169 ----- 0.980 0.903 -0.102 RESID 8 (C): ----- -0.254 ----- -3.220 16.941 -1.144 RESID 9 (G): ----- ----- ----- -0.215 ----- -0.569 RESID 10 (N): ----- -0.252 ----- 0.078 0.554 -0.094 RESID 11 (A): ----- 0.024 ----- 0.537 -0.403 0.301 RESID 12 (L): ----- 0.108 ----- 0.071 -0.525 -0.432 RESID 13 (Y): ----- -0.080 ----- 0.186 1.145 -0.024 RESID 14 (G): ----- ----- ----- 0.692 ----- -0.336 RESID 15 (T): ----- 0.083 ----- -0.228 1.075 -0.281 RESID 16 (K): ----- -0.133 ----- -0.805 1.989 0.103 RESID 17 (G): ----- ----- ----- -0.131 ----- -0.039 RESID 18 (P): ----- 0.064 ----- -0.172 0.454 ----- RESID 19 (G): ----- ----- ----- 0.512 ----- 0.459 RESID 20 (C): ----- 0.168 ----- -3.676 13.789 0.393 RESID 21 (C): ----- 0.250 ----- -4.202 11.719 0.968 RESID 22 (N): ----- -0.045 ----- -0.501 1.587 0.417 RESID 23 (G): ----- ----- ----- 0.179 ----- 0.163 RESID 24 (K): ----- -0.135 ----- -1.019 -1.111 -0.084 RESID 25 (C): ----- -0.091 ----- -3.353 10.808 0.324 RESID 26 (I): ----- -0.041 ----- -0.218 -1.513 -0.489 RESID 27 (C): ----- 0.474 ----- -2.671 18.718 -0.071 RESID 28 (R): ----- -0.163 ----- 0.188 -1.663 0.373 RESID 29 (T): ----- -0.360 ----- 0.865 0.283 0.123 RESID 30 (V): ----- -0.052 ----- 1.282 -2.284 -0.091 RESID 31 (P): ----- 0.122 ----- -0.315 0.487 ----- RESID 32 (R): ----- -0.074 ----- 1.925 1.361 0.513 RESID 33 (K): ----- 0.424 ----- -0.525 3.141 -0.408 RESID 34 (G): ----- ----- ----- 1.166 ----- 0.491 RESID 35 (V): ----- 0.300 ----- -1.932 3.366 -0.903 RESID 36 (N): ----- 0.654 ----- -1.188 4.558 0.335 RESID 37 (S): ----- 0.277 ----- -1.679 0.684 0.652 RESID 38 (C): ----- 0.636 ----- -1.593 21.374 0.324 RESID 39 (R): ----- 0.454 ----- 1.166 2.863 0.133 RESID 40 (C): ----- 0.278 ----- -4.765 13.532 0.150 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 45 Average Difference: -0.009 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 39 Average Difference: 0.471 +/- 1.640 ppm DATA CS_STAT_INFO CB RMS: 7.498 ppm Count: 32 Average Difference: -3.931 +/- 6.487 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 37 Average Difference: -0.091 +/- 0.477 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.629 0.109 RESID 2 (A): CA 51.709 51.709 50.951 0.758 RESID 2 (A): CB 21.586 21.586 21.168 0.418 RESID 2 (A): H 9.549 9.549 8.242 1.307 RESID 3 (S): HA 4.413 4.413 4.744 -0.331 RESID 3 (S): CA 58.103 58.103 56.937 1.166 RESID 3 (S): CB 64.407 64.407 65.289 -0.882 RESID 3 (S): H 9.174 9.174 8.238 0.936 RESID 4 (K): HA 3.751 3.751 3.991 -0.240 RESID 4 (K): CA 59.020 59.020 58.214 0.806 RESID 4 (K): H 8.275 8.275 8.552 -0.277 RESID 5 (N): HA 4.366 4.366 4.337 0.029 RESID 5 (N): CA 55.761 55.761 55.275 0.486 RESID 5 (N): CB 38.046 38.046 38.102 -0.056 RESID 5 (N): H 9.046 9.046 8.862 0.184 RESID 6 (E): HA 4.461 4.461 4.585 -0.124 RESID 6 (E): CA 55.983 55.983 54.983 1.000 RESID 6 (E): CB 31.173 31.173 31.745 -0.572 RESID 6 (E): H 8.024 8.024 7.719 0.305 RESID 7 (R): HA 4.641 4.641 4.527 0.114 RESID 7 (R): CA 57.262 57.262 56.072 1.190 RESID 7 (R): CB 30.703 30.703 29.845 0.858 RESID 7 (R): H 8.466 8.466 8.473 -0.007 RESID 8 (C): HA 5.089 5.089 5.324 -0.235 RESID 8 (C): CA 52.465 52.465 56.285 -3.820 RESID 8 (C): CB 48.107 48.107 30.525 17.582 RESID 8 (C): H 7.408 7.408 8.295 -0.887 RESID 9 (G): CA 43.986 43.986 44.027 -0.041 RESID 9 (G): H 8.194 8.194 8.424 -0.230 RESID 10 (N): HA 4.715 4.715 4.919 -0.204 RESID 10 (N): CA 52.895 52.895 52.987 -0.092 RESID 10 (N): CB 42.114 42.114 41.282 0.832 RESID 10 (N): H 8.083 8.083 8.243 -0.160 RESID 11 (A): HA 4.194 4.194 4.160 0.034 RESID 11 (A): CA 55.288 55.288 54.797 0.491 RESID 11 (A): CB 18.639 18.639 18.850 -0.211 RESID 11 (A): H 9.249 9.249 8.913 0.336 RESID 12 (L): HA 4.092 4.092 4.057 0.035 RESID 12 (L): CA 57.320 57.320 57.475 -0.155 RESID 12 (L): CB 41.383 41.383 42.513 -1.130 RESID 12 (L): H 8.145 8.145 8.604 -0.459 RESID 13 (Y): HA 4.515 4.515 4.677 -0.162 RESID 13 (Y): CA 57.712 57.712 57.229 0.483 RESID 13 (Y): CB 39.718 39.718 38.535 1.183 RESID 13 (Y): H 7.616 7.616 7.635 -0.019 RESID 14 (G): CA 46.708 46.708 46.026 0.681 RESID 14 (G): H 7.825 7.825 8.027 -0.202 RESID 15 (T): HA 4.690 4.690 4.596 0.094 RESID 15 (T): CA 60.074 60.074 60.579 -0.505 RESID 15 (T): CB 71.665 71.665 70.470 1.195 RESID 15 (T): H 7.618 7.618 7.948 -0.330 RESID 16 (K): HA 4.556 4.556 4.519 0.037 RESID 16 (K): CA 54.782 54.782 56.050 -1.268 RESID 16 (K): CB 34.305 34.305 32.303 2.002 RESID 16 (K): H 8.873 8.873 8.785 0.088 RESID 17 (G): CA 44.600 44.600 43.411 1.189 RESID 17 (G): H 8.283 8.283 7.903 0.380 RESID 18 (P): HA 4.579 4.579 4.485 0.094 RESID 18 (P): CA 62.799 62.799 62.680 0.119 RESID 18 (P): CB 33.234 33.234 33.025 0.209 RESID 19 (G): CA 43.985 43.985 44.280 -0.295 RESID 19 (G): H 8.535 8.535 8.455 0.080 RESID 20 (C): HA 4.982 4.982 5.092 -0.110 RESID 20 (C): CA 55.904 55.904 58.706 -2.802 RESID 20 (C): CB 39.643 39.643 29.453 10.190 RESID 20 (C): H 9.178 9.178 8.255 0.923 RESID 21 (C): HA 4.434 4.434 4.271 0.163 RESID 21 (C): CA 56.857 56.857 59.831 -2.974 RESID 21 (C): CB 39.151 39.151 26.999 12.152 RESID 21 (C): H 9.959 9.959 9.055 0.904 RESID 22 (N): HA 4.831 4.831 4.730 0.101 RESID 22 (N): CA 52.786 52.786 52.837 -0.051 RESID 22 (N): CB 41.225 41.225 39.414 1.811 RESID 22 (N): H 8.699 8.699 7.906 0.793 RESID 23 (G): CA 45.394 45.394 44.627 0.767 RESID 23 (G): H 8.394 8.394 8.114 0.280 RESID 24 (K): HA 4.488 4.488 4.447 0.041 RESID 24 (K): CA 55.015 55.015 55.545 -0.530 RESID 24 (K): CB 35.233 35.233 34.349 0.884 RESID 24 (K): H 8.189 8.189 8.161 0.028 RESID 25 (C): HA 4.701 4.701 4.770 -0.069 RESID 25 (C): CA 55.336 55.336 59.316 -3.980 RESID 25 (C): CB 38.089 38.089 27.419 10.670 RESID 25 (C): H 8.928 8.928 8.691 0.237 RESID 26 (I): HA 4.249 4.249 4.479 -0.230 RESID 26 (I): CA 60.017 60.017 60.260 -0.243 RESID 26 (I): CB 38.295 38.295 40.862 -2.567 RESID 26 (I): H 8.272 8.272 9.055 -0.783 RESID 27 (C): HA 5.292 5.292 4.696 0.596 RESID 27 (C): CA 54.607 54.607 58.154 -3.547 RESID 27 (C): CB 46.328 46.328 25.377 20.951 RESID 27 (C): H 8.782 8.782 8.758 0.024 RESID 28 (R): HA 4.566 4.566 4.579 -0.013 RESID 28 (R): CA 55.129 55.129 54.748 0.381 RESID 28 (R): CB 32.925 32.925 33.936 -1.011 RESID 28 (R): H 8.644 8.644 8.771 -0.127 RESID 29 (T): HA 4.573 4.573 5.319 -0.746 RESID 29 (T): CA 62.315 62.315 60.414 1.901 RESID 29 (T): CB 69.965 69.965 69.392 0.573 RESID 29 (T): H 8.551 8.551 8.261 0.290 RESID 30 (V): HA 4.444 4.444 4.717 -0.273 RESID 30 (V): CA 60.186 60.186 58.373 1.813 RESID 30 (V): CB 32.749 32.749 34.649 -1.900 RESID 30 (V): H 8.578 8.578 8.083 0.495 RESID 31 (P): HA 4.351 4.351 4.208 0.143 RESID 31 (P): CA 64.468 64.468 64.927 -0.459 RESID 31 (P): CB 32.294 32.294 31.816 0.478 RESID 32 (R): HA 4.135 4.135 4.211 -0.076 RESID 32 (R): CA 57.993 57.993 56.314 1.679 RESID 32 (R): CB 29.785 29.785 28.699 1.086 RESID 32 (R): H 8.658 8.658 7.980 0.678 RESID 33 (K): HA 4.395 4.395 3.986 0.409 RESID 33 (K): CA 56.622 56.622 57.275 -0.652 RESID 33 (K): CB 33.815 33.815 29.843 3.972 RESID 33 (K): H 8.200 8.200 8.570 -0.370 RESID 34 (G): CA 46.119 46.119 44.601 1.518 RESID 34 (G): H 8.501 8.501 8.042 0.459 RESID 35 (V): HA 4.417 4.417 4.101 0.316 RESID 35 (V): CA 60.474 60.474 61.325 -0.851 RESID 35 (V): CB 34.629 34.629 30.174 4.455 RESID 35 (V): H 7.317 7.317 7.599 -0.282 RESID 36 (N): HA 5.145 5.145 4.471 0.674 RESID 36 (N): CA 53.013 53.013 53.983 -0.970 RESID 36 (N): CB 40.500 40.500 37.819 2.681 RESID 36 (N): H 8.789 8.789 8.297 0.492 RESID 37 (S): HA 4.656 4.656 4.658 -0.002 RESID 37 (S): CA 57.429 57.429 57.752 -0.323 RESID 37 (S): CB 64.251 64.251 63.420 0.831 RESID 37 (S): H 8.774 8.774 7.947 0.827 RESID 38 (C): HA 5.566 5.566 4.861 0.705 RESID 38 (C): CA 55.624 55.624 58.466 -2.842 RESID 38 (C): CB 48.350 48.350 26.309 22.041 RESID 38 (C): H 8.973 8.973 8.747 0.226 RESID 39 (R): HA 5.120 5.120 4.804 0.316 RESID 39 (R): CA 54.635 54.635 53.977 0.658 RESID 39 (R): CB 36.013 36.013 33.502 2.510 RESID 39 (R): H 8.787 8.787 8.594 0.193 RESID 40 (C): HA 4.925 4.925 4.591 0.334 RESID 40 (C): CA 56.037 56.037 59.994 -3.957 RESID 40 (C): CB 39.651 39.651 26.385 13.266 RESID 40 (C): H 8.580 8.580 8.457 0.123 N HA C CA CB H RESID 3 (S): ----- -0.331 ----- 1.166 -0.882 0.936 RESID 4 (K): ----- -0.240 ----- 0.806 ----- -0.277 RESID 5 (N): ----- 0.029 ----- 0.486 -0.056 0.184 RESID 6 (E): ----- -0.124 ----- 1.000 -0.572 0.305 RESID 7 (R): ----- 0.114 ----- 1.190 0.858 -0.007 RESID 8 (C): ----- -0.235 ----- -3.820 17.582 -0.887 RESID 9 (G): ----- ----- ----- -0.041 ----- -0.230 RESID 10 (N): ----- -0.204 ----- -0.092 0.832 -0.160 RESID 11 (A): ----- 0.034 ----- 0.491 -0.211 0.336 RESID 12 (L): ----- 0.035 ----- -0.155 -1.130 -0.459 RESID 13 (Y): ----- -0.162 ----- 0.483 1.183 -0.019 RESID 14 (G): ----- ----- ----- 0.681 ----- -0.202 RESID 15 (T): ----- 0.094 ----- -0.505 1.195 -0.330 RESID 16 (K): ----- 0.037 ----- -1.268 2.002 0.088 RESID 17 (G): ----- ----- ----- 1.189 ----- 0.380 RESID 18 (P): ----- 0.094 ----- 0.119 0.209 ----- RESID 19 (G): ----- ----- ----- -0.295 ----- 0.080 RESID 20 (C): ----- -0.110 ----- -2.802 10.190 0.923 RESID 21 (C): ----- 0.163 ----- -2.974 12.152 0.904 RESID 22 (N): ----- 0.101 ----- -0.051 1.811 0.793 RESID 23 (G): ----- ----- ----- 0.767 ----- 0.280 RESID 24 (K): ----- 0.041 ----- -0.530 0.884 0.028 RESID 25 (C): ----- -0.069 ----- -3.980 10.670 0.237 RESID 26 (I): ----- -0.230 ----- -0.243 -2.567 -0.783 RESID 27 (C): ----- 0.596 ----- -3.547 20.951 0.024 RESID 28 (R): ----- -0.013 ----- 0.381 -1.011 -0.127 RESID 29 (T): ----- -0.746 ----- 1.901 0.573 0.290 RESID 30 (V): ----- -0.273 ----- 1.813 -1.900 0.495 RESID 31 (P): ----- 0.143 ----- -0.459 0.478 ----- RESID 32 (R): ----- -0.076 ----- 1.679 1.086 0.678 RESID 33 (K): ----- 0.409 ----- -0.652 3.972 -0.370 RESID 34 (G): ----- ----- ----- 1.518 ----- 0.459 RESID 35 (V): ----- 0.316 ----- -0.851 4.455 -0.282 RESID 36 (N): ----- 0.674 ----- -0.970 2.681 0.492 RESID 37 (S): ----- -0.002 ----- -0.323 0.831 0.827 RESID 38 (C): ----- 0.705 ----- -2.842 22.041 0.226 RESID 39 (R): ----- 0.316 ----- 0.658 2.510 0.193 RESID 40 (C): ----- 0.334 ----- -3.957 13.266 0.123 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 45 Average Difference: -0.012 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.672 ppm Count: 39 Average Difference: 0.340 +/- 1.658 ppm DATA CS_STAT_INFO CB RMS: 7.610 ppm Count: 32 Average Difference: -3.891 +/- 6.644 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 37 Average Difference: -0.174 +/- 0.485 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.566 0.172 RESID 2 (A): CA 51.709 51.709 52.054 -0.345 RESID 2 (A): CB 21.586 21.586 19.453 2.133 RESID 2 (A): H 9.549 9.549 8.445 1.104 RESID 3 (S): HA 4.413 4.413 4.359 0.054 RESID 3 (S): CA 58.103 58.103 57.694 0.409 RESID 3 (S): CB 64.407 64.407 64.207 0.200 RESID 3 (S): H 9.174 9.174 8.548 0.626 RESID 4 (K): HA 3.751 3.751 3.977 -0.226 RESID 4 (K): CA 59.020 59.020 58.374 0.646 RESID 4 (K): H 8.275 8.275 8.259 0.016 RESID 5 (N): HA 4.366 4.366 4.387 -0.021 RESID 5 (N): CA 55.761 55.761 55.040 0.721 RESID 5 (N): CB 38.046 38.046 37.946 0.100 RESID 5 (N): H 9.046 9.046 8.891 0.155 RESID 6 (E): HA 4.461 4.461 4.497 -0.036 RESID 6 (E): CA 55.983 55.983 55.032 0.951 RESID 6 (E): CB 31.173 31.173 30.851 0.322 RESID 6 (E): H 8.024 8.024 7.620 0.404 RESID 7 (R): HA 4.641 4.641 4.590 0.051 RESID 7 (R): CA 57.262 57.262 55.905 1.357 RESID 7 (R): CB 30.703 30.703 29.763 0.940 RESID 7 (R): H 8.466 8.466 8.432 0.034 RESID 8 (C): HA 5.089 5.089 4.904 0.185 RESID 8 (C): CA 52.465 52.465 56.331 -3.866 RESID 8 (C): CB 48.107 48.107 30.544 17.563 RESID 8 (C): H 7.408 7.408 8.418 -1.010 RESID 9 (G): CA 43.986 43.986 44.000 -0.014 RESID 9 (G): H 8.194 8.194 8.562 -0.368 RESID 10 (N): HA 4.715 4.715 4.916 -0.201 RESID 10 (N): CA 52.895 52.895 52.975 -0.080 RESID 10 (N): CB 42.114 42.114 41.543 0.571 RESID 10 (N): H 8.083 8.083 8.208 -0.125 RESID 11 (A): HA 4.194 4.194 4.199 -0.005 RESID 11 (A): CA 55.288 55.288 54.810 0.478 RESID 11 (A): CB 18.639 18.639 18.736 -0.097 RESID 11 (A): H 9.249 9.249 8.926 0.323 RESID 12 (L): HA 4.092 4.092 4.016 0.076 RESID 12 (L): CA 57.320 57.320 57.513 -0.193 RESID 12 (L): CB 41.383 41.383 42.337 -0.954 RESID 12 (L): H 8.145 8.145 8.742 -0.597 RESID 13 (Y): HA 4.515 4.515 4.614 -0.099 RESID 13 (Y): CA 57.712 57.712 58.233 -0.520 RESID 13 (Y): CB 39.718 39.718 38.971 0.747 RESID 13 (Y): H 7.616 7.616 7.750 -0.134 RESID 14 (G): CA 46.708 46.708 45.371 1.337 RESID 14 (G): H 7.825 7.825 7.918 -0.093 RESID 15 (T): HA 4.690 4.690 4.616 0.074 RESID 15 (T): CA 60.074 60.074 60.146 -0.072 RESID 15 (T): CB 71.665 71.665 70.624 1.042 RESID 15 (T): H 7.618 7.618 7.889 -0.271 RESID 16 (K): HA 4.556 4.556 4.485 0.071 RESID 16 (K): CA 54.782 54.782 55.972 -1.190 RESID 16 (K): CB 34.305 34.305 32.139 2.166 RESID 16 (K): H 8.873 8.873 8.796 0.077 RESID 17 (G): CA 44.600 44.600 43.162 1.438 RESID 17 (G): H 8.283 8.283 7.746 0.537 RESID 18 (P): HA 4.579 4.579 4.489 0.090 RESID 18 (P): CA 62.799 62.799 62.557 0.242 RESID 18 (P): CB 33.234 33.234 32.903 0.331 RESID 19 (G): CA 43.985 43.985 43.622 0.363 RESID 19 (G): H 8.535 8.535 8.388 0.147 RESID 20 (C): HA 4.982 4.982 4.534 0.448 RESID 20 (C): CA 55.904 55.904 60.159 -4.255 RESID 20 (C): CB 39.643 39.643 25.404 14.239 RESID 20 (C): H 9.178 9.178 8.891 0.287 RESID 21 (C): HA 4.434 4.434 4.133 0.301 RESID 21 (C): CA 56.857 56.857 61.342 -4.485 RESID 21 (C): CB 39.151 39.151 27.552 11.599 RESID 21 (C): H 9.959 9.959 8.961 0.998 RESID 22 (N): HA 4.831 4.831 4.758 0.073 RESID 22 (N): CA 52.786 52.786 52.986 -0.200 RESID 22 (N): CB 41.225 41.225 38.919 2.306 RESID 22 (N): H 8.699 8.699 8.165 0.534 RESID 23 (G): CA 45.394 45.394 45.174 0.220 RESID 23 (G): H 8.394 8.394 8.279 0.115 RESID 24 (K): HA 4.488 4.488 4.607 -0.119 RESID 24 (K): CA 55.015 55.015 55.948 -0.933 RESID 24 (K): CB 35.233 35.233 36.336 -1.103 RESID 24 (K): H 8.189 8.189 8.262 -0.073 RESID 25 (C): HA 4.701 4.701 4.563 0.138 RESID 25 (C): CA 55.336 55.336 58.770 -3.434 RESID 25 (C): CB 38.089 38.089 26.669 11.420 RESID 25 (C): H 8.928 8.928 8.695 0.233 RESID 26 (I): HA 4.249 4.249 4.156 0.093 RESID 26 (I): CA 60.017 60.017 59.507 0.510 RESID 26 (I): CB 38.295 38.295 35.613 2.682 RESID 26 (I): H 8.272 8.272 9.097 -0.825 RESID 27 (C): HA 5.292 5.292 4.598 0.694 RESID 27 (C): CA 54.607 54.607 58.546 -3.939 RESID 27 (C): CB 46.328 46.328 26.503 19.825 RESID 27 (C): H 8.782 8.782 8.395 0.387 RESID 28 (R): HA 4.566 4.566 4.642 -0.076 RESID 28 (R): CA 55.129 55.129 55.219 -0.090 RESID 28 (R): CB 32.925 32.925 34.555 -1.630 RESID 28 (R): H 8.644 8.644 8.435 0.209 RESID 29 (T): HA 4.573 4.573 4.910 -0.337 RESID 29 (T): CA 62.315 62.315 61.925 0.390 RESID 29 (T): CB 69.965 69.965 68.799 1.166 RESID 29 (T): H 8.551 8.551 8.362 0.189 RESID 30 (V): HA 4.444 4.444 4.181 0.263 RESID 30 (V): CA 60.186 60.186 60.371 -0.185 RESID 30 (V): CB 32.749 32.749 31.461 1.288 RESID 30 (V): H 8.578 8.578 8.676 -0.098 RESID 31 (P): HA 4.351 4.351 4.179 0.172 RESID 31 (P): CA 64.468 64.468 65.243 -0.775 RESID 31 (P): CB 32.294 32.294 31.710 0.584 RESID 32 (R): HA 4.135 4.135 4.302 -0.167 RESID 32 (R): CA 57.993 57.993 55.732 2.261 RESID 32 (R): CB 29.785 29.785 28.348 1.437 RESID 32 (R): H 8.658 8.658 8.306 0.352 RESID 33 (K): HA 4.395 4.395 3.989 0.406 RESID 33 (K): CA 56.622 56.622 57.274 -0.652 RESID 33 (K): CB 33.815 33.815 29.829 3.986 RESID 33 (K): H 8.200 8.200 8.345 -0.145 RESID 34 (G): CA 46.119 46.119 45.226 0.893 RESID 34 (G): H 8.501 8.501 8.132 0.369 RESID 35 (V): HA 4.417 4.417 4.157 0.260 RESID 35 (V): CA 60.474 60.474 61.208 -0.734 RESID 35 (V): CB 34.629 34.629 29.255 5.374 RESID 35 (V): H 7.317 7.317 8.323 -1.006 RESID 36 (N): HA 5.145 5.145 4.558 0.587 RESID 36 (N): CA 53.013 53.013 53.306 -0.293 RESID 36 (N): CB 40.500 40.500 40.154 0.346 RESID 36 (N): H 8.789 8.789 7.889 0.900 RESID 37 (S): HA 4.656 4.656 4.697 -0.041 RESID 37 (S): CA 57.429 57.429 57.036 0.393 RESID 37 (S): CB 64.251 64.251 62.988 1.263 RESID 37 (S): H 8.774 8.774 7.916 0.858 RESID 38 (C): HA 5.566 5.566 4.825 0.741 RESID 38 (C): CA 55.624 55.624 58.245 -2.622 RESID 38 (C): CB 48.350 48.350 26.718 21.632 RESID 38 (C): H 8.973 8.973 8.781 0.192 RESID 39 (R): HA 5.120 5.120 4.615 0.505 RESID 39 (R): CA 54.635 54.635 54.079 0.556 RESID 39 (R): CB 36.013 36.013 32.344 3.669 RESID 39 (R): H 8.787 8.787 8.424 0.363 RESID 40 (C): HA 4.925 4.925 4.778 0.147 RESID 40 (C): CA 56.037 56.037 60.855 -4.819 RESID 40 (C): CB 39.651 39.651 26.182 13.469 RESID 40 (C): H 8.580 8.580 8.465 0.115 N HA C CA CB H RESID 3 (S): ----- 0.054 ----- 0.409 0.200 0.626 RESID 4 (K): ----- -0.226 ----- 0.646 ----- 0.016 RESID 5 (N): ----- -0.021 ----- 0.721 0.100 0.155 RESID 6 (E): ----- -0.036 ----- 0.951 0.322 0.404 RESID 7 (R): ----- 0.051 ----- 1.357 0.940 0.034 RESID 8 (C): ----- 0.185 ----- -3.866 17.563 -1.010 RESID 9 (G): ----- ----- ----- -0.014 ----- -0.368 RESID 10 (N): ----- -0.201 ----- -0.080 0.571 -0.125 RESID 11 (A): ----- -0.005 ----- 0.478 -0.097 0.323 RESID 12 (L): ----- 0.076 ----- -0.193 -0.954 -0.597 RESID 13 (Y): ----- -0.099 ----- -0.520 0.747 -0.134 RESID 14 (G): ----- ----- ----- 1.337 ----- -0.093 RESID 15 (T): ----- 0.074 ----- -0.072 1.042 -0.271 RESID 16 (K): ----- 0.071 ----- -1.190 2.166 0.077 RESID 17 (G): ----- ----- ----- 1.438 ----- 0.537 RESID 18 (P): ----- 0.090 ----- 0.242 0.331 ----- RESID 19 (G): ----- ----- ----- 0.363 ----- 0.147 RESID 20 (C): ----- 0.448 ----- -4.255 14.239 0.287 RESID 21 (C): ----- 0.301 ----- -4.485 11.599 0.998 RESID 22 (N): ----- 0.073 ----- -0.200 2.306 0.534 RESID 23 (G): ----- ----- ----- 0.220 ----- 0.115 RESID 24 (K): ----- -0.119 ----- -0.933 -1.103 -0.073 RESID 25 (C): ----- 0.138 ----- -3.434 11.420 0.233 RESID 26 (I): ----- 0.093 ----- 0.510 2.682 -0.825 RESID 27 (C): ----- 0.694 ----- -3.939 19.825 0.387 RESID 28 (R): ----- -0.076 ----- -0.090 -1.630 0.209 RESID 29 (T): ----- -0.337 ----- 0.390 1.166 0.189 RESID 30 (V): ----- 0.263 ----- -0.185 1.288 -0.098 RESID 31 (P): ----- 0.172 ----- -0.775 0.584 ----- RESID 32 (R): ----- -0.167 ----- 2.261 1.437 0.352 RESID 33 (K): ----- 0.406 ----- -0.652 3.986 -0.145 RESID 34 (G): ----- ----- ----- 0.893 ----- 0.369 RESID 35 (V): ----- 0.260 ----- -0.734 5.374 -1.006 RESID 36 (N): ----- 0.587 ----- -0.293 0.346 0.900 RESID 37 (S): ----- -0.041 ----- 0.393 1.263 0.858 RESID 38 (C): ----- 0.741 ----- -2.622 21.632 0.192 RESID 39 (R): ----- 0.505 ----- 0.556 3.669 0.363 RESID 40 (C): ----- 0.147 ----- -4.819 13.469 0.115 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 45 Average Difference: -0.040 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.826 ppm Count: 39 Average Difference: 0.526 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 7.733 ppm Count: 32 Average Difference: -4.332 +/- 6.508 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 37 Average Difference: -0.129 +/- 0.489 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.738 4.738 4.516 0.222 RESID 2 (A): CA 51.709 51.709 52.313 -0.604 RESID 2 (A): CB 21.586 21.586 19.349 2.237 RESID 2 (A): H 9.549 9.549 8.270 1.279 RESID 3 (S): HA 4.413 4.413 4.369 0.044 RESID 3 (S): CA 58.103 58.103 57.453 0.650 RESID 3 (S): CB 64.407 64.407 64.230 0.177 RESID 3 (S): H 9.174 9.174 8.496 0.678 RESID 4 (K): HA 3.751 3.751 3.971 -0.220 RESID 4 (K): CA 59.020 59.020 58.194 0.826 RESID 4 (K): H 8.275 8.275 8.294 -0.019 RESID 5 (N): HA 4.366 4.366 4.371 -0.005 RESID 5 (N): CA 55.761 55.761 54.637 1.124 RESID 5 (N): CB 38.046 38.046 37.472 0.574 RESID 5 (N): H 9.046 9.046 9.071 -0.025 RESID 6 (E): HA 4.461 4.461 4.562 -0.101 RESID 6 (E): CA 55.983 55.983 54.852 1.131 RESID 6 (E): CB 31.173 31.173 31.905 -0.732 RESID 6 (E): H 8.024 8.024 7.779 0.245 RESID 7 (R): HA 4.641 4.641 4.445 0.196 RESID 7 (R): CA 57.262 57.262 57.177 0.085 RESID 7 (R): CB 30.703 30.703 29.946 0.757 RESID 7 (R): H 8.466 8.466 8.510 -0.044 RESID 8 (C): HA 5.089 5.089 5.007 0.082 RESID 8 (C): CA 52.465 52.465 55.960 -3.495 RESID 8 (C): CB 48.107 48.107 30.883 17.224 RESID 8 (C): H 7.408 7.408 8.409 -1.001 RESID 9 (G): CA 43.986 43.986 44.099 -0.113 RESID 9 (G): H 8.194 8.194 8.860 -0.665 RESID 10 (N): HA 4.715 4.715 4.902 -0.187 RESID 10 (N): CA 52.895 52.895 53.087 -0.192 RESID 10 (N): CB 42.114 42.114 41.341 0.773 RESID 10 (N): H 8.083 8.083 8.385 -0.302 RESID 11 (A): HA 4.194 4.194 4.137 0.057 RESID 11 (A): CA 55.288 55.288 54.827 0.461 RESID 11 (A): CB 18.639 18.639 18.826 -0.187 RESID 11 (A): H 9.249 9.249 8.904 0.345 RESID 12 (L): HA 4.092 4.092 4.052 0.040 RESID 12 (L): CA 57.320 57.320 57.562 -0.242 RESID 12 (L): CB 41.383 41.383 42.529 -1.146 RESID 12 (L): H 8.145 8.145 8.494 -0.349 RESID 13 (Y): HA 4.515 4.515 4.599 -0.084 RESID 13 (Y): CA 57.712 57.712 57.774 -0.062 RESID 13 (Y): CB 39.718 39.718 38.922 0.796 RESID 13 (Y): H 7.616 7.616 7.752 -0.136 RESID 14 (G): CA 46.708 46.708 45.878 0.830 RESID 14 (G): H 7.825 7.825 7.989 -0.164 RESID 15 (T): HA 4.690 4.690 4.602 0.088 RESID 15 (T): CA 60.074 60.074 60.719 -0.645 RESID 15 (T): CB 71.665 71.665 70.336 1.329 RESID 15 (T): H 7.618 7.618 7.944 -0.326 RESID 16 (K): HA 4.556 4.556 4.575 -0.019 RESID 16 (K): CA 54.782 54.782 55.447 -0.665 RESID 16 (K): CB 34.305 34.305 31.234 3.071 RESID 16 (K): H 8.873 8.873 8.864 0.009 RESID 17 (G): CA 44.600 44.600 43.389 1.211 RESID 17 (G): H 8.283 8.283 7.918 0.365 RESID 18 (P): HA 4.579 4.579 4.500 0.079 RESID 18 (P): CA 62.799 62.799 62.589 0.210 RESID 18 (P): CB 33.234 33.234 32.852 0.382 RESID 19 (G): CA 43.985 43.985 44.515 -0.530 RESID 19 (G): H 8.535 8.535 8.408 0.127 RESID 20 (C): HA 4.982 4.982 4.961 0.021 RESID 20 (C): CA 55.904 55.904 58.575 -2.671 RESID 20 (C): CB 39.643 39.643 28.872 10.771 RESID 20 (C): H 9.178 9.178 8.291 0.887 RESID 21 (C): HA 4.434 4.434 4.351 0.083 RESID 21 (C): CA 56.857 56.857 58.516 -1.659 RESID 21 (C): CB 39.151 39.151 24.238 14.913 RESID 21 (C): H 9.959 9.959 8.807 1.152 RESID 22 (N): HA 4.831 4.831 4.418 0.413 RESID 22 (N): CA 52.786 52.786 54.057 -1.271 RESID 22 (N): CB 41.225 41.225 38.024 3.201 RESID 22 (N): H 8.699 8.699 8.836 -0.137 RESID 23 (G): CA 45.394 45.394 44.731 0.663 RESID 23 (G): H 8.394 8.394 8.017 0.377 RESID 24 (K): HA 4.488 4.488 4.608 -0.120 RESID 24 (K): CA 55.015 55.015 55.498 -0.483 RESID 24 (K): CB 35.233 35.233 34.286 0.947 RESID 24 (K): H 8.189 8.189 8.200 -0.011 RESID 25 (C): HA 4.701 4.701 4.387 0.314 RESID 25 (C): CA 55.336 55.336 59.544 -4.208 RESID 25 (C): CB 38.089 38.089 27.689 10.400 RESID 25 (C): H 8.928 8.928 8.829 0.099 RESID 26 (I): HA 4.249 4.249 4.233 0.016 RESID 26 (I): CA 60.017 60.017 59.095 0.922 RESID 26 (I): CB 38.295 38.295 36.654 1.641 RESID 26 (I): H 8.272 8.272 8.655 -0.383 RESID 27 (C): HA 5.292 5.292 4.435 0.857 RESID 27 (C): CA 54.607 54.607 58.669 -4.062 RESID 27 (C): CB 46.328 46.328 25.857 20.471 RESID 27 (C): H 8.782 8.782 8.489 0.293 RESID 28 (R): HA 4.566 4.566 4.642 -0.076 RESID 28 (R): CA 55.129 55.129 55.349 -0.220 RESID 28 (R): CB 32.925 32.925 34.149 -1.224 RESID 28 (R): H 8.644 8.644 8.543 0.101 RESID 29 (T): HA 4.573 4.573 5.300 -0.727 RESID 29 (T): CA 62.315 62.315 61.553 0.762 RESID 29 (T): CB 69.965 69.965 69.476 0.489 RESID 29 (T): H 8.551 8.551 8.380 0.171 RESID 30 (V): HA 4.444 4.444 4.647 -0.203 RESID 30 (V): CA 60.186 60.186 58.917 1.269 RESID 30 (V): CB 32.749 32.749 35.767 -3.018 RESID 30 (V): H 8.578 8.578 8.376 0.202 RESID 31 (P): HA 4.351 4.351 4.298 0.053 RESID 31 (P): CA 64.468 64.468 64.764 -0.296 RESID 31 (P): CB 32.294 32.294 31.729 0.565 RESID 32 (R): HA 4.135 4.135 4.257 -0.122 RESID 32 (R): CA 57.993 57.993 55.567 2.426 RESID 32 (R): CB 29.785 29.785 28.092 1.693 RESID 32 (R): H 8.658 8.658 8.076 0.582 RESID 33 (K): HA 4.395 4.395 3.977 0.418 RESID 33 (K): CA 56.622 56.622 57.204 -0.582 RESID 33 (K): CB 33.815 33.815 30.587 3.228 RESID 33 (K): H 8.200 8.200 8.698 -0.498 RESID 34 (G): CA 46.119 46.119 44.974 1.145 RESID 34 (G): H 8.501 8.501 7.863 0.638 RESID 35 (V): HA 4.417 4.417 3.920 0.497 RESID 35 (V): CA 60.474 60.474 60.770 -0.296 RESID 35 (V): CB 34.629 34.629 30.106 4.523 RESID 35 (V): H 7.317 7.317 7.792 -0.475 RESID 36 (N): HA 5.145 5.145 4.461 0.684 RESID 36 (N): CA 53.013 53.013 54.168 -1.155 RESID 36 (N): CB 40.500 40.500 37.529 2.971 RESID 36 (N): H 8.789 8.789 8.269 0.520 RESID 37 (S): HA 4.656 4.656 4.613 0.043 RESID 37 (S): CA 57.429 57.429 57.904 -0.475 RESID 37 (S): CB 64.251 64.251 63.580 0.671 RESID 37 (S): H 8.774 8.774 8.039 0.735 RESID 38 (C): HA 5.566 5.566 4.888 0.678 RESID 38 (C): CA 55.624 55.624 57.704 -2.080 RESID 38 (C): CB 48.350 48.350 27.503 20.847 RESID 38 (C): H 8.973 8.973 8.743 0.230 RESID 39 (R): HA 5.120 5.120 5.132 -0.012 RESID 39 (R): CA 54.635 54.635 52.590 2.045 RESID 39 (R): CB 36.013 36.013 31.080 4.933 RESID 39 (R): H 8.787 8.787 8.597 0.190 RESID 40 (C): HA 4.925 4.925 4.357 0.568 RESID 40 (C): CA 56.037 56.037 60.618 -4.581 RESID 40 (C): CB 39.651 39.651 27.298 12.353 RESID 40 (C): H 8.580 8.580 8.652 -0.072 N HA C CA CB H RESID 3 (S): ----- 0.044 ----- 0.650 0.177 0.678 RESID 4 (K): ----- -0.220 ----- 0.826 ----- -0.019 RESID 5 (N): ----- -0.005 ----- 1.124 0.574 -0.025 RESID 6 (E): ----- -0.101 ----- 1.131 -0.732 0.245 RESID 7 (R): ----- 0.196 ----- 0.085 0.757 -0.044 RESID 8 (C): ----- 0.082 ----- -3.495 17.224 -1.001 RESID 9 (G): ----- ----- ----- -0.113 ----- -0.665 RESID 10 (N): ----- -0.187 ----- -0.192 0.773 -0.302 RESID 11 (A): ----- 0.057 ----- 0.461 -0.187 0.345 RESID 12 (L): ----- 0.040 ----- -0.242 -1.146 -0.349 RESID 13 (Y): ----- -0.084 ----- -0.062 0.796 -0.136 RESID 14 (G): ----- ----- ----- 0.830 ----- -0.164 RESID 15 (T): ----- 0.088 ----- -0.645 1.329 -0.326 RESID 16 (K): ----- -0.019 ----- -0.665 3.071 0.009 RESID 17 (G): ----- ----- ----- 1.211 ----- 0.365 RESID 18 (P): ----- 0.079 ----- 0.210 0.382 ----- RESID 19 (G): ----- ----- ----- -0.530 ----- 0.127 RESID 20 (C): ----- 0.021 ----- -2.671 10.771 0.887 RESID 21 (C): ----- 0.083 ----- -1.659 14.913 1.152 RESID 22 (N): ----- 0.413 ----- -1.271 3.201 -0.137 RESID 23 (G): ----- ----- ----- 0.663 ----- 0.377 RESID 24 (K): ----- -0.120 ----- -0.483 0.947 -0.011 RESID 25 (C): ----- 0.314 ----- -4.208 10.400 0.099 RESID 26 (I): ----- 0.016 ----- 0.922 1.641 -0.383 RESID 27 (C): ----- 0.857 ----- -4.062 20.471 0.293 RESID 28 (R): ----- -0.076 ----- -0.220 -1.224 0.101 RESID 29 (T): ----- -0.727 ----- 0.762 0.489 0.171 RESID 30 (V): ----- -0.203 ----- 1.269 -3.018 0.202 RESID 31 (P): ----- 0.053 ----- -0.296 0.565 ----- RESID 32 (R): ----- -0.122 ----- 2.426 1.693 0.582 RESID 33 (K): ----- 0.418 ----- -0.582 3.228 -0.498 RESID 34 (G): ----- ----- ----- 1.145 ----- 0.638 RESID 35 (V): ----- 0.497 ----- -0.296 4.523 -0.475 RESID 36 (N): ----- 0.684 ----- -1.155 2.971 0.520 RESID 37 (S): ----- 0.043 ----- -0.475 0.671 0.735 RESID 38 (C): ----- 0.678 ----- -2.080 20.847 0.230 RESID 39 (R): ----- -0.012 ----- 2.045 4.933 0.190 RESID 40 (C): ----- 0.568 ----- -4.581 12.353 -0.072 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 45 Average Difference: -0.057 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.665 ppm Count: 39 Average Difference: 0.380 +/- 1.642 ppm DATA CS_STAT_INFO CB RMS: 7.629 ppm Count: 32 Average Difference: -4.238 +/- 6.444 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 37 Average Difference: -0.125 +/- 0.483 ppm