For BMRB entry 25914: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.330 0.304 RESID 0 (S): C 174.736 174.736 175.241 -0.505 RESID 0 (S): CA 58.487 58.487 60.503 -2.016 RESID 0 (S): CB 64.077 64.077 63.613 0.464 RESID 1 (M): N 123.111 123.111 121.282 1.829 RESID 1 (M): HA 4.615 4.615 4.438 0.177 RESID 1 (M): C 176.160 176.160 174.607 1.553 RESID 1 (M): CA 55.819 55.819 55.203 0.616 RESID 1 (M): CB 32.881 32.881 33.113 -0.232 RESID 1 (M): H 8.610 8.610 7.608 1.002 RESID 2 (A): N 125.727 125.727 127.779 -2.052 RESID 2 (A): HA 4.415 4.415 4.146 0.269 RESID 2 (A): C 177.793 177.793 177.022 0.771 RESID 2 (A): CA 52.835 52.835 52.464 0.371 RESID 2 (A): CB 19.350 19.350 18.547 0.803 RESID 2 (A): H 8.361 8.361 8.594 -0.233 RESID 3 (E): N 120.728 120.728 123.190 -2.462 RESID 3 (E): HA 4.368 4.368 4.310 0.058 RESID 3 (E): C 176.197 176.197 177.237 -1.040 RESID 3 (E): CA 56.407 56.407 56.313 0.094 RESID 3 (E): CB 30.586 30.586 28.826 1.760 RESID 3 (E): H 8.301 8.301 8.425 -0.124 RESID 4 (A): N 125.711 125.711 126.608 -0.897 RESID 4 (A): HA 4.461 4.461 4.010 0.451 RESID 4 (A): C 177.520 177.520 176.754 0.766 RESID 4 (A): CA 52.439 52.439 52.796 -0.357 RESID 4 (A): CB 19.551 19.551 18.060 1.491 RESID 4 (A): H 8.311 8.311 8.750 -0.439 RESID 5 (S): N 117.113 117.113 115.013 2.100 RESID 5 (S): HA 4.848 4.848 4.887 -0.039 RESID 5 (S): C 172.647 172.647 172.197 0.450 RESID 5 (S): CA 56.392 56.392 55.150 1.242 RESID 5 (S): CB 63.475 63.475 64.242 -0.767 RESID 5 (S): H 8.285 8.285 7.610 0.675 RESID 6 (P): HA 4.534 4.534 4.606 -0.072 RESID 6 (P): C 176.521 176.521 175.826 0.695 RESID 6 (P): CA 63.367 63.367 62.711 0.656 RESID 6 (P): CB 32.279 32.279 31.269 1.010 RESID 7 (H): N 120.118 120.118 123.664 -3.546 RESID 7 (H): HA 5.088 5.088 4.936 0.152 RESID 7 (H): C 172.565 172.565 174.116 -1.551 RESID 7 (H): CA 53.536 53.536 53.482 0.054 RESID 7 (H): CB 29.265 29.265 31.048 -1.783 RESID 7 (H): H 8.523 8.523 7.922 0.601 RESID 8 (P): HA 4.627 4.627 4.898 -0.271 RESID 8 (P): C 177.434 177.434 177.138 0.296 RESID 8 (P): CA 63.535 63.535 63.196 0.339 RESID 8 (P): CB 32.395 32.395 31.966 0.429 RESID 9 (G): N 110.202 110.202 108.053 2.149 RESID 9 (G): C 172.999 172.999 174.443 -1.444 RESID 9 (G): CA 45.270 45.270 44.818 0.452 RESID 9 (G): H 8.652 8.652 8.719 -0.067 RESID 10 (R): N 120.708 120.708 122.340 -1.632 RESID 10 (R): HA 4.951 4.951 4.749 0.202 RESID 10 (R): C 175.187 175.187 174.578 0.609 RESID 10 (R): CA 55.524 55.524 55.397 0.127 RESID 10 (R): CB 33.121 33.121 30.004 3.117 RESID 10 (R): H 8.320 8.320 7.477 0.843 RESID 11 (Y): N 120.662 120.662 122.691 -2.029 RESID 11 (Y): HA 5.420 5.420 5.545 -0.125 RESID 11 (Y): C 173.769 173.769 174.583 -0.814 RESID 11 (Y): CA 56.744 56.744 56.185 0.559 RESID 11 (Y): CB 43.133 43.133 43.173 -0.040 RESID 11 (Y): H 8.662 8.662 8.922 -0.260 RESID 12 (F): N 121.892 121.892 121.267 0.625 RESID 12 (F): HA 4.932 4.932 4.964 -0.032 RESID 12 (F): C 173.732 173.732 173.487 0.245 RESID 12 (F): CA 56.909 56.909 56.592 0.317 RESID 12 (F): CB 44.139 44.139 42.400 1.739 RESID 12 (F): H 9.458 9.458 8.835 0.623 RESID 13 (C): N 127.548 127.548 128.511 -0.963 RESID 13 (C): HA 4.932 4.932 5.375 -0.443 RESID 13 (C): C 176.293 176.293 174.718 1.575 RESID 13 (C): CA 57.571 57.571 55.383 2.188 RESID 13 (C): CB 31.319 31.319 28.669 2.650 RESID 13 (C): H 7.847 7.847 8.247 -0.400 RESID 14 (H): N 126.180 126.180 124.951 1.229 RESID 14 (H): HA 4.370 4.370 4.255 0.115 RESID 14 (H): C 176.544 176.544 176.250 0.294 RESID 14 (H): CA 59.643 59.643 58.289 1.354 RESID 14 (H): CB 33.200 33.200 29.787 3.413 RESID 14 (H): H 9.230 9.230 9.063 0.167 RESID 15 (C): N 123.256 123.256 118.194 5.062 RESID 15 (C): HA 4.338 4.338 4.165 0.173 RESID 15 (C): C 176.772 176.772 176.103 0.669 RESID 15 (C): CA 61.739 61.739 62.069 -0.330 RESID 15 (C): CB 28.384 28.384 28.183 0.201 RESID 15 (C): H 8.998 8.998 8.181 0.817 RESID 16 (C): N 124.783 124.783 119.078 5.705 RESID 16 (C): HA 4.028 4.028 4.437 -0.409 RESID 16 (C): C 175.419 175.419 174.976 0.443 RESID 16 (C): CA 62.136 62.136 60.171 1.965 RESID 16 (C): CB 31.117 31.117 27.388 3.729 RESID 16 (C): H 9.696 9.696 8.012 1.684 RESID 17 (S): N 114.378 114.378 112.550 1.828 RESID 17 (S): HA 3.846 3.846 4.057 -0.211 RESID 17 (S): C 173.950 173.950 173.376 0.574 RESID 17 (S): CA 58.872 58.872 59.925 -1.053 RESID 17 (S): CB 61.833 61.833 60.714 1.119 RESID 17 (S): H 8.038 8.038 7.792 0.246 RESID 18 (V): N 111.467 111.467 118.657 -7.190 RESID 18 (V): HA 4.695 4.695 4.486 0.209 RESID 18 (V): C 173.907 173.907 174.895 -0.988 RESID 18 (V): CA 58.941 58.941 60.757 -1.816 RESID 18 (V): CB 36.829 36.829 35.740 1.089 RESID 18 (V): H 6.545 6.545 7.013 -0.468 RESID 19 (E): N 122.406 122.406 123.906 -1.500 RESID 19 (E): HA 5.301 5.301 4.734 0.567 RESID 19 (E): C 176.576 176.576 175.870 0.706 RESID 19 (E): CA 56.506 56.506 57.079 -0.573 RESID 19 (E): CB 30.540 30.540 30.853 -0.313 RESID 19 (E): H 8.336 8.336 8.671 -0.335 RESID 20 (I): N 117.814 117.814 117.796 0.018 RESID 20 (I): HA 4.852 4.852 4.654 0.198 RESID 20 (I): C 175.365 175.365 173.656 1.709 RESID 20 (I): CA 58.848 58.848 59.883 -1.035 RESID 20 (I): CB 44.635 44.635 41.925 2.710 RESID 20 (I): H 8.611 8.611 8.936 -0.325 RESID 21 (V): N 124.372 124.372 121.533 2.839 RESID 21 (V): HA 4.720 4.720 4.590 0.130 RESID 21 (V): C 174.800 174.800 174.335 0.465 RESID 21 (V): CA 59.430 59.430 58.581 0.849 RESID 21 (V): CB 32.452 32.452 31.753 0.699 RESID 21 (V): H 8.163 8.163 8.325 -0.162 RESID 22 (P): HA 4.326 4.326 4.355 -0.029 RESID 22 (P): C 175.375 175.375 176.443 -1.068 RESID 22 (P): CA 62.349 62.349 62.707 -0.358 RESID 22 (P): CB 32.405 32.405 32.368 0.037 RESID 23 (R): N 119.474 119.474 119.582 -0.108 RESID 23 (R): HA 4.423 4.423 4.465 -0.042 RESID 23 (R): C 175.517 175.517 177.304 -1.787 RESID 23 (R): CA 55.929 55.929 54.399 1.530 RESID 23 (R): CB 30.470 30.470 29.980 0.490 RESID 23 (R): H 8.559 8.559 8.179 0.380 RESID 24 (L): N 127.793 127.793 122.295 5.498 RESID 24 (L): HA 4.215 4.215 3.281 0.934 RESID 24 (L): C 175.538 175.538 176.081 -0.543 RESID 24 (L): CA 52.858 52.858 58.792 -5.934 RESID 24 (L): CB 41.471 41.471 38.372 3.099 RESID 24 (L): H 8.417 8.417 8.472 -0.055 RESID 25 (P): HA 4.266 4.266 4.136 0.130 RESID 25 (P): C 175.656 175.656 177.186 -1.530 RESID 25 (P): CA 63.683 63.683 64.777 -1.094 RESID 25 (P): CB 34.226 34.226 31.713 2.513 RESID 26 (D): N 121.550 121.550 113.947 7.603 RESID 26 (D): HA 4.533 4.533 4.812 -0.279 RESID 26 (D): C 176.117 176.117 175.108 1.009 RESID 26 (D): CA 56.318 56.318 54.073 2.245 RESID 26 (D): CB 40.804 40.804 43.175 -2.371 RESID 26 (D): H 8.620 8.620 7.828 0.792 RESID 27 (Y): N 114.752 114.752 116.936 -2.184 RESID 27 (Y): HA 3.341 3.341 4.057 -0.716 RESID 27 (Y): C 173.721 173.721 174.351 -0.630 RESID 27 (Y): CA 60.614 60.614 58.593 2.021 RESID 27 (Y): CB 34.602 34.602 35.819 -1.217 RESID 27 (Y): H 8.368 8.368 7.287 1.081 RESID 28 (I): N 114.886 114.886 113.718 1.168 RESID 28 (I): HA 4.699 4.699 4.398 0.301 RESID 28 (I): C 174.763 174.763 175.271 -0.508 RESID 28 (I): CA 57.332 57.332 59.462 -2.130 RESID 28 (I): CB 41.965 41.965 39.420 2.545 RESID 28 (I): H 6.980 6.980 7.259 -0.279 RESID 29 (C): N 128.629 128.629 120.395 8.234 RESID 29 (C): HA 4.577 4.577 4.832 -0.255 RESID 29 (C): C 175.581 175.581 175.035 0.546 RESID 29 (C): CA 55.941 55.941 55.459 0.482 RESID 29 (C): CB 32.907 32.907 28.813 4.094 RESID 29 (C): H 8.652 8.652 8.480 0.172 RESID 30 (P): HA 4.491 4.491 4.404 0.087 RESID 30 (P): C 176.593 176.593 178.127 -1.534 RESID 30 (P): CA 64.074 64.074 64.796 -0.722 RESID 30 (P): CB 32.409 32.409 32.111 0.298 RESID 31 (R): N 124.318 124.318 118.642 5.676 RESID 31 (R): HA 4.415 4.415 4.248 0.167 RESID 31 (R): C 177.409 177.409 177.269 0.140 RESID 31 (R): CA 58.509 58.509 58.369 0.140 RESID 31 (R): CB 31.642 31.642 30.652 0.990 RESID 31 (R): H 9.638 9.638 8.054 1.584 RESID 32 (C): N 118.584 118.584 111.269 7.315 RESID 32 (C): HA 4.852 4.852 4.878 -0.026 RESID 32 (C): C 176.332 176.332 174.356 1.976 RESID 32 (C): CA 58.567 58.567 57.260 1.307 RESID 32 (C): CB 32.641 32.641 29.833 2.808 RESID 32 (C): H 8.313 8.313 7.634 0.679 RESID 33 (E): N 119.064 119.064 119.195 -0.131 RESID 33 (E): HA 4.253 4.253 4.130 0.123 RESID 33 (E): C 174.816 174.816 174.842 -0.026 RESID 33 (E): CA 57.889 57.889 57.399 0.490 RESID 33 (E): CB 26.776 26.776 28.358 -1.582 RESID 33 (E): H 8.006 8.006 8.497 -0.491 RESID 34 (S): N 117.186 117.186 115.027 2.159 RESID 34 (S): HA 5.094 5.094 4.736 0.358 RESID 34 (S): C 174.178 174.178 175.234 -1.056 RESID 34 (S): CA 58.007 58.007 57.974 0.033 RESID 34 (S): CB 66.113 66.113 64.276 1.837 RESID 34 (S): H 8.596 8.596 7.516 1.080 RESID 35 (G): N 107.077 107.077 112.228 -5.151 RESID 35 (G): C 176.050 176.050 174.583 1.467 RESID 35 (G): CA 44.802 44.802 45.216 -0.414 RESID 35 (G): H 8.626 8.626 8.922 -0.296 RESID 36 (F): N 123.617 123.617 123.028 0.589 RESID 36 (F): HA 4.141 4.141 4.576 -0.435 RESID 36 (F): C 174.679 174.679 174.512 0.167 RESID 36 (F): CA 57.258 57.258 56.262 0.996 RESID 36 (F): CB 37.714 37.714 37.564 0.150 RESID 36 (F): H 8.276 8.276 7.722 0.554 RESID 37 (I): N 115.140 115.140 115.605 -0.465 RESID 37 (I): HA 5.912 5.912 5.303 0.609 RESID 37 (I): C 174.123 174.123 175.421 -1.298 RESID 37 (I): CA 57.928 57.928 59.136 -1.208 RESID 37 (I): CB 41.343 41.343 40.572 0.771 RESID 37 (I): H 7.726 7.726 7.606 0.120 RESID 38 (E): N 121.115 121.115 124.878 -3.763 RESID 38 (E): HA 5.002 5.002 4.709 0.293 RESID 38 (E): C 174.103 174.103 175.024 -0.921 RESID 38 (E): CA 54.517 54.517 54.100 0.416 RESID 38 (E): CB 35.512 35.512 33.117 2.395 RESID 38 (E): H 9.056 9.056 8.797 0.259 RESID 39 (E): N 128.638 128.638 124.971 3.667 RESID 39 (E): HA 3.749 3.749 3.649 0.100 RESID 39 (E): C 175.154 175.154 175.799 -0.645 RESID 39 (E): CA 56.707 56.707 55.691 1.016 RESID 39 (E): CB 30.099 30.099 29.830 0.269 RESID 39 (E): H 9.279 9.279 8.497 0.782 N HA C CA CB H RESID 1 (M): 1.829 0.177 1.553 0.616 -0.232 1.002 RESID 2 (A): -2.052 0.269 0.771 0.371 0.803 -0.233 RESID 3 (E): -2.462 0.058 -1.040 0.094 1.760 -0.124 RESID 4 (A): -0.897 0.451 0.766 -0.357 1.491 -0.439 RESID 5 (S): 2.100 -0.039 0.450 1.242 -0.767 0.675 RESID 6 (P): ----- -0.072 0.695 0.656 1.010 ----- RESID 7 (H): -3.546 0.152 -1.551 0.054 -1.783 0.601 RESID 8 (P): ----- -0.271 0.296 0.339 0.429 ----- RESID 9 (G): 2.149 ----- -1.444 0.452 ----- -0.067 RESID 10 (R): -1.632 0.202 0.609 0.127 3.117 0.843 RESID 11 (Y): -2.029 -0.125 -0.814 0.559 -0.040 -0.260 RESID 12 (F): 0.625 -0.032 0.245 0.317 1.739 0.623 RESID 13 (C): -0.963 -0.443 1.575 2.188 2.650 -0.400 RESID 14 (H): 1.229 0.115 0.294 1.354 3.413 0.167 RESID 15 (C): 5.062 0.173 0.669 -0.330 0.201 0.817 RESID 16 (C): 5.705 -0.409 0.443 1.965 3.729 1.684 RESID 17 (S): 1.828 -0.211 0.574 -1.053 1.119 0.246 RESID 18 (V): -7.190 0.209 -0.988 -1.816 1.089 -0.468 RESID 19 (E): -1.500 0.567 0.706 -0.573 -0.313 -0.335 RESID 20 (I): 0.018 0.198 1.709 -1.035 2.710 -0.325 RESID 21 (V): 2.839 0.130 0.465 0.849 0.699 -0.162 RESID 22 (P): ----- -0.029 -1.068 -0.358 0.037 ----- RESID 23 (R): -0.108 -0.042 -1.787 1.530 0.490 0.380 RESID 24 (L): 5.498 0.934 -0.543 -5.934 3.099 -0.055 RESID 25 (P): ----- 0.130 -1.530 -1.094 2.513 ----- RESID 26 (D): 7.603 -0.279 1.009 2.245 -2.371 0.792 RESID 27 (Y): -2.184 -0.716 -0.630 2.021 -1.217 1.081 RESID 28 (I): 1.168 0.301 -0.508 -2.130 2.545 -0.279 RESID 29 (C): 8.234 -0.255 0.546 0.482 4.094 0.172 RESID 30 (P): ----- 0.087 -1.534 -0.722 0.298 ----- RESID 31 (R): 5.676 0.167 0.140 0.140 0.990 1.584 RESID 32 (C): 7.315 -0.026 1.976 1.307 2.808 0.679 RESID 33 (E): -0.131 0.123 -0.026 0.490 -1.582 -0.491 RESID 34 (S): 2.159 0.358 -1.056 0.033 1.837 1.080 RESID 35 (G): -5.151 ----- 1.467 -0.414 ----- -0.296 RESID 36 (F): 0.589 -0.435 0.167 0.996 0.150 0.554 RESID 37 (I): -0.465 0.609 -1.298 -1.208 0.771 0.120 RESID 38 (E): -3.763 0.293 -0.921 0.416 2.395 0.259 RESID 39 (E): 3.667 0.100 -0.645 1.016 0.269 0.782 DATA CS_STAT_INFO N RMS: 3.743 ppm Count: 34 Average Difference: -0.918 +/- 3.683 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 42 Average Difference: -0.063 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 40 Average Difference: 0.019 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 40 Average Difference: -0.070 +/- 1.463 ppm DATA CS_STAT_INFO CB RMS: 1.883 ppm Count: 38 Average Difference: -1.064 +/- 1.574 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 34 Average Difference: -0.300 +/- 0.601 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.696 -0.062 RESID 0 (S): C 174.736 174.736 173.102 1.634 RESID 0 (S): CA 58.487 58.487 58.209 0.278 RESID 0 (S): CB 64.077 64.077 64.215 -0.138 RESID 1 (M): N 123.111 123.111 124.815 -1.704 RESID 1 (M): HA 4.615 4.615 4.838 -0.223 RESID 1 (M): C 176.160 176.160 174.535 1.625 RESID 1 (M): CA 55.819 55.819 56.565 -0.745 RESID 1 (M): CB 32.881 32.881 33.457 -0.576 RESID 1 (M): H 8.610 8.610 8.561 0.049 RESID 2 (A): N 125.727 125.727 128.958 -3.231 RESID 2 (A): HA 4.415 4.415 4.538 -0.123 RESID 2 (A): C 177.793 177.793 177.322 0.471 RESID 2 (A): CA 52.835 52.835 51.914 0.921 RESID 2 (A): CB 19.350 19.350 19.320 0.030 RESID 2 (A): H 8.361 8.361 8.531 -0.170 RESID 3 (E): N 120.728 120.728 121.352 -0.624 RESID 3 (E): HA 4.368 4.368 4.351 0.017 RESID 3 (E): C 176.197 176.197 175.654 0.543 RESID 3 (E): CA 56.407 56.407 55.519 0.888 RESID 3 (E): CB 30.586 30.586 27.747 2.839 RESID 3 (E): H 8.301 8.301 8.800 -0.499 RESID 4 (A): N 125.711 125.711 125.007 0.704 RESID 4 (A): HA 4.461 4.461 4.320 0.141 RESID 4 (A): C 177.520 177.520 177.039 0.481 RESID 4 (A): CA 52.439 52.439 51.909 0.530 RESID 4 (A): CB 19.551 19.551 17.993 1.558 RESID 4 (A): H 8.311 8.311 7.773 0.538 RESID 5 (S): N 117.113 117.113 117.343 -0.230 RESID 5 (S): HA 4.848 4.848 4.277 0.571 RESID 5 (S): C 172.647 172.647 172.054 0.593 RESID 5 (S): CA 56.392 56.392 58.032 -1.640 RESID 5 (S): CB 63.475 63.475 63.861 -0.386 RESID 5 (S): H 8.285 8.285 8.074 0.211 RESID 6 (P): HA 4.534 4.534 4.523 0.011 RESID 6 (P): C 176.521 176.521 176.146 0.375 RESID 6 (P): CA 63.367 63.367 63.048 0.319 RESID 6 (P): CB 32.279 32.279 30.949 1.330 RESID 7 (H): N 120.118 120.118 122.238 -2.120 RESID 7 (H): HA 5.088 5.088 4.580 0.508 RESID 7 (H): C 172.565 172.565 175.101 -2.536 RESID 7 (H): CA 53.536 53.536 59.375 -5.839 RESID 7 (H): CB 29.265 29.265 28.630 0.635 RESID 7 (H): H 8.523 8.523 8.192 0.331 RESID 8 (P): HA 4.627 4.627 4.637 -0.010 RESID 8 (P): C 177.434 177.434 176.045 1.389 RESID 8 (P): CA 63.535 63.535 62.591 0.944 RESID 8 (P): CB 32.395 32.395 29.869 2.526 RESID 9 (G): N 110.202 110.202 108.858 1.344 RESID 9 (G): C 172.999 172.999 172.919 0.080 RESID 9 (G): CA 45.270 45.270 45.941 -0.671 RESID 9 (G): H 8.652 8.652 7.752 0.900 RESID 10 (R): N 120.708 120.708 124.713 -4.005 RESID 10 (R): HA 4.951 4.951 4.770 0.181 RESID 10 (R): C 175.187 175.187 174.553 0.634 RESID 10 (R): CA 55.524 55.524 56.008 -0.484 RESID 10 (R): CB 33.121 33.121 31.883 1.238 RESID 10 (R): H 8.320 8.320 8.607 -0.287 RESID 11 (Y): N 120.662 120.662 121.865 -1.203 RESID 11 (Y): HA 5.420 5.420 5.654 -0.234 RESID 11 (Y): C 173.769 173.769 174.753 -0.984 RESID 11 (Y): CA 56.744 56.744 56.184 0.560 RESID 11 (Y): CB 43.133 43.133 42.924 0.209 RESID 11 (Y): H 8.662 8.662 9.216 -0.554 RESID 12 (F): N 121.892 121.892 121.198 0.694 RESID 12 (F): HA 4.932 4.932 5.199 -0.267 RESID 12 (F): C 173.732 173.732 174.521 -0.789 RESID 12 (F): CA 56.909 56.909 56.380 0.529 RESID 12 (F): CB 44.139 44.139 42.502 1.637 RESID 12 (F): H 9.458 9.458 8.728 0.730 RESID 13 (C): N 127.548 127.548 126.719 0.829 RESID 13 (C): HA 4.932 4.932 5.229 -0.297 RESID 13 (C): C 176.293 176.293 175.739 0.554 RESID 13 (C): CA 57.571 57.571 55.463 2.108 RESID 13 (C): CB 31.319 31.319 25.784 5.535 RESID 13 (C): H 7.847 7.847 8.887 -1.040 RESID 14 (H): N 126.180 126.180 121.578 4.602 RESID 14 (H): HA 4.370 4.370 4.151 0.219 RESID 14 (H): C 176.544 176.544 175.229 1.315 RESID 14 (H): CA 59.643 59.643 58.326 1.317 RESID 14 (H): CB 33.200 33.200 28.830 4.370 RESID 14 (H): H 9.230 9.230 8.585 0.645 RESID 15 (C): N 123.256 123.256 116.025 7.231 RESID 15 (C): HA 4.338 4.338 3.899 0.439 RESID 15 (C): C 176.772 176.772 176.058 0.714 RESID 15 (C): CA 61.739 61.739 61.291 0.448 RESID 15 (C): CB 28.384 28.384 27.931 0.453 RESID 15 (C): H 8.998 8.998 7.460 1.538 RESID 16 (C): N 124.783 124.783 117.804 6.979 RESID 16 (C): HA 4.028 4.028 4.477 -0.449 RESID 16 (C): C 175.419 175.419 174.548 0.871 RESID 16 (C): CA 62.136 62.136 57.728 4.407 RESID 16 (C): CB 31.117 31.117 26.871 4.246 RESID 16 (C): H 9.696 9.696 7.737 1.959 RESID 17 (S): N 114.378 114.378 114.230 0.148 RESID 17 (S): HA 3.846 3.846 3.815 0.031 RESID 17 (S): C 173.950 173.950 172.894 1.056 RESID 17 (S): CA 58.872 58.872 59.372 -0.500 RESID 17 (S): CB 61.833 61.833 61.403 0.430 RESID 17 (S): H 8.038 8.038 8.214 -0.176 RESID 18 (V): N 111.467 111.467 118.462 -6.995 RESID 18 (V): HA 4.695 4.695 4.424 0.271 RESID 18 (V): C 173.907 173.907 174.208 -0.301 RESID 18 (V): CA 58.941 58.941 60.145 -1.204 RESID 18 (V): CB 36.829 36.829 36.707 0.122 RESID 18 (V): H 6.545 6.545 7.001 -0.456 RESID 19 (E): N 122.406 122.406 124.935 -2.529 RESID 19 (E): HA 5.301 5.301 5.018 0.283 RESID 19 (E): C 176.576 176.576 175.664 0.912 RESID 19 (E): CA 56.506 56.506 56.158 0.347 RESID 19 (E): CB 30.540 30.540 31.273 -0.733 RESID 19 (E): H 8.336 8.336 8.713 -0.377 RESID 20 (I): N 117.814 117.814 120.610 -2.796 RESID 20 (I): HA 4.852 4.852 4.705 0.147 RESID 20 (I): C 175.365 175.365 173.642 1.723 RESID 20 (I): CA 58.848 58.848 59.952 -1.104 RESID 20 (I): CB 44.635 44.635 42.226 2.409 RESID 20 (I): H 8.611 8.611 9.213 -0.602 RESID 21 (V): N 124.372 124.372 122.164 2.208 RESID 21 (V): HA 4.720 4.720 4.447 0.273 RESID 21 (V): C 174.800 174.800 174.024 0.776 RESID 21 (V): CA 59.430 59.430 58.591 0.839 RESID 21 (V): CB 32.452 32.452 31.824 0.628 RESID 21 (V): H 8.163 8.163 8.346 -0.183 RESID 22 (P): HA 4.326 4.326 4.413 -0.087 RESID 22 (P): C 175.375 175.375 176.422 -1.047 RESID 22 (P): CA 62.349 62.349 62.632 -0.283 RESID 22 (P): CB 32.405 32.405 32.443 -0.038 RESID 23 (R): N 119.474 119.474 120.339 -0.865 RESID 23 (R): HA 4.423 4.423 4.439 -0.016 RESID 23 (R): C 175.517 175.517 177.225 -1.708 RESID 23 (R): CA 55.929 55.929 54.934 0.995 RESID 23 (R): CB 30.470 30.470 29.610 0.860 RESID 23 (R): H 8.559 8.559 8.372 0.187 RESID 24 (L): N 127.793 127.793 122.499 5.294 RESID 24 (L): HA 4.215 4.215 3.387 0.828 RESID 24 (L): C 175.538 175.538 175.592 -0.054 RESID 24 (L): CA 52.858 52.858 58.319 -5.461 RESID 24 (L): CB 41.471 41.471 39.046 2.425 RESID 24 (L): H 8.417 8.417 8.337 0.080 RESID 25 (P): HA 4.266 4.266 4.089 0.177 RESID 25 (P): C 175.656 175.656 177.009 -1.353 RESID 25 (P): CA 63.683 63.683 64.734 -1.051 RESID 25 (P): CB 34.226 34.226 31.706 2.520 RESID 26 (D): N 121.550 121.550 113.686 7.864 RESID 26 (D): HA 4.533 4.533 4.807 -0.274 RESID 26 (D): C 176.117 176.117 174.982 1.135 RESID 26 (D): CA 56.318 56.318 54.148 2.170 RESID 26 (D): CB 40.804 40.804 43.440 -2.636 RESID 26 (D): H 8.620 8.620 7.909 0.711 RESID 27 (Y): N 114.752 114.752 116.796 -2.044 RESID 27 (Y): HA 3.341 3.341 4.088 -0.747 RESID 27 (Y): C 173.721 173.721 174.077 -0.356 RESID 27 (Y): CA 60.614 60.614 58.586 2.028 RESID 27 (Y): CB 34.602 34.602 35.776 -1.173 RESID 27 (Y): H 8.368 8.368 7.386 0.982 RESID 28 (I): N 114.886 114.886 114.326 0.560 RESID 28 (I): HA 4.699 4.699 4.844 -0.145 RESID 28 (I): C 174.763 174.763 175.846 -1.083 RESID 28 (I): CA 57.332 57.332 58.536 -1.204 RESID 28 (I): CB 41.965 41.965 41.176 0.789 RESID 28 (I): H 6.980 6.980 7.304 -0.324 RESID 29 (C): N 128.629 128.629 117.601 11.028 RESID 29 (C): HA 4.577 4.577 4.956 -0.379 RESID 29 (C): C 175.581 175.581 174.928 0.653 RESID 29 (C): CA 55.941 55.941 55.640 0.301 RESID 29 (C): CB 32.907 32.907 27.994 4.913 RESID 29 (C): H 8.652 8.652 8.653 -0.001 RESID 30 (P): HA 4.491 4.491 4.359 0.132 RESID 30 (P): C 176.593 176.593 176.958 -0.365 RESID 30 (P): CA 64.074 64.074 64.626 -0.552 RESID 30 (P): CB 32.409 32.409 31.727 0.682 RESID 31 (R): N 124.318 124.318 116.576 7.742 RESID 31 (R): HA 4.415 4.415 4.285 0.130 RESID 31 (R): C 177.409 177.409 176.363 1.046 RESID 31 (R): CA 58.509 58.509 57.244 1.265 RESID 31 (R): CB 31.642 31.642 30.320 1.323 RESID 31 (R): H 9.638 9.638 8.156 1.482 RESID 32 (C): N 118.584 118.584 111.542 7.042 RESID 32 (C): HA 4.852 4.852 4.743 0.109 RESID 32 (C): C 176.332 176.332 173.459 2.873 RESID 32 (C): CA 58.567 58.567 56.994 1.573 RESID 32 (C): CB 32.641 32.641 28.746 3.895 RESID 32 (C): H 8.313 8.313 7.338 0.975 RESID 33 (E): N 119.064 119.064 121.314 -2.250 RESID 33 (E): HA 4.253 4.253 3.974 0.279 RESID 33 (E): C 174.816 174.816 175.049 -0.233 RESID 33 (E): CA 57.889 57.889 57.497 0.392 RESID 33 (E): CB 26.776 26.776 28.141 -1.365 RESID 33 (E): H 8.006 8.006 8.704 -0.698 RESID 34 (S): N 117.186 117.186 115.113 2.073 RESID 34 (S): HA 5.094 5.094 4.791 0.303 RESID 34 (S): C 174.178 174.178 174.121 0.057 RESID 34 (S): CA 58.007 58.007 56.844 1.163 RESID 34 (S): CB 66.113 66.113 65.923 0.190 RESID 34 (S): H 8.596 8.596 8.184 0.412 RESID 35 (G): N 107.077 107.077 108.777 -1.700 RESID 35 (G): C 176.050 176.050 174.480 1.570 RESID 35 (G): CA 44.802 44.802 45.074 -0.272 RESID 35 (G): H 8.626 8.626 8.763 -0.137 RESID 36 (F): N 123.617 123.617 123.210 0.407 RESID 36 (F): HA 4.141 4.141 4.513 -0.372 RESID 36 (F): C 174.679 174.679 174.227 0.452 RESID 36 (F): CA 57.258 57.258 57.537 -0.279 RESID 36 (F): CB 37.714 37.714 36.871 0.843 RESID 36 (F): H 8.276 8.276 7.824 0.452 RESID 37 (I): N 115.140 115.140 115.088 0.052 RESID 37 (I): HA 5.912 5.912 5.213 0.699 RESID 37 (I): C 174.123 174.123 175.500 -1.377 RESID 37 (I): CA 57.928 57.928 59.197 -1.269 RESID 37 (I): CB 41.343 41.343 40.908 0.435 RESID 37 (I): H 7.726 7.726 7.810 -0.084 RESID 38 (E): N 121.115 121.115 123.769 -2.654 RESID 38 (E): HA 5.002 5.002 4.702 0.300 RESID 38 (E): C 174.103 174.103 174.585 -0.482 RESID 38 (E): CA 54.517 54.517 54.004 0.513 RESID 38 (E): CB 35.512 35.512 33.076 2.436 RESID 38 (E): H 9.056 9.056 8.595 0.461 RESID 39 (E): N 128.638 128.638 122.836 5.802 RESID 39 (E): HA 3.749 3.749 3.893 -0.144 RESID 39 (E): C 175.154 175.154 175.945 -0.791 RESID 39 (E): CA 56.707 56.707 55.708 0.999 RESID 39 (E): CB 30.099 30.099 30.272 -0.173 RESID 39 (E): H 9.279 9.279 8.401 0.878 N HA C CA CB H RESID 1 (M): -1.704 -0.223 1.625 -0.745 -0.576 0.049 RESID 2 (A): -3.231 -0.123 0.471 0.921 0.030 -0.170 RESID 3 (E): -0.624 0.017 0.543 0.888 2.839 -0.499 RESID 4 (A): 0.704 0.141 0.481 0.530 1.558 0.538 RESID 5 (S): -0.230 0.571 0.593 -1.640 -0.386 0.211 RESID 6 (P): ----- 0.011 0.375 0.319 1.330 ----- RESID 7 (H): -2.120 0.508 -2.536 -5.839 0.635 0.331 RESID 8 (P): ----- -0.010 1.389 0.944 2.526 ----- RESID 9 (G): 1.344 ----- 0.080 -0.671 ----- 0.900 RESID 10 (R): -4.005 0.181 0.634 -0.484 1.238 -0.287 RESID 11 (Y): -1.203 -0.234 -0.984 0.560 0.209 -0.554 RESID 12 (F): 0.694 -0.267 -0.789 0.529 1.637 0.730 RESID 13 (C): 0.829 -0.297 0.554 2.108 5.535 -1.040 RESID 14 (H): 4.602 0.219 1.315 1.317 4.370 0.645 RESID 15 (C): 7.231 0.439 0.714 0.448 0.453 1.538 RESID 16 (C): 6.979 -0.449 0.871 4.407 4.246 1.959 RESID 17 (S): 0.148 0.031 1.056 -0.500 0.430 -0.176 RESID 18 (V): -6.995 0.271 -0.301 -1.204 0.122 -0.456 RESID 19 (E): -2.529 0.283 0.912 0.347 -0.733 -0.377 RESID 20 (I): -2.796 0.147 1.723 -1.104 2.409 -0.602 RESID 21 (V): 2.208 0.273 0.776 0.839 0.628 -0.183 RESID 22 (P): ----- -0.087 -1.047 -0.283 -0.038 ----- RESID 23 (R): -0.865 -0.016 -1.708 0.995 0.860 0.187 RESID 24 (L): 5.294 0.828 -0.054 -5.461 2.425 0.080 RESID 25 (P): ----- 0.177 -1.353 -1.051 2.520 ----- RESID 26 (D): 7.864 -0.274 1.135 2.170 -2.636 0.711 RESID 27 (Y): -2.044 -0.747 -0.356 2.028 -1.173 0.982 RESID 28 (I): 0.560 -0.145 -1.083 -1.204 0.789 -0.324 RESID 29 (C): 11.028 -0.379 0.653 0.301 4.913 -0.001 RESID 30 (P): ----- 0.132 -0.365 -0.552 0.682 ----- RESID 31 (R): 7.742 0.130 1.046 1.265 1.323 1.482 RESID 32 (C): 7.042 0.109 2.873 1.573 3.895 0.975 RESID 33 (E): -2.250 0.279 -0.233 0.392 -1.365 -0.698 RESID 34 (S): 2.073 0.303 0.057 1.163 0.190 0.412 RESID 35 (G): -1.700 ----- 1.570 -0.272 ----- -0.137 RESID 36 (F): 0.407 -0.372 0.452 -0.279 0.843 0.452 RESID 37 (I): 0.052 0.699 -1.377 -1.269 0.435 -0.084 RESID 38 (E): -2.654 0.300 -0.482 0.513 2.436 0.461 RESID 39 (E): 5.802 -0.144 -0.791 0.999 -0.173 0.878 DATA CS_STAT_INFO N RMS: 4.232 ppm Count: 34 Average Difference: -1.107 +/- 4.146 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 42 Average Difference: -0.041 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 40 Average Difference: -0.252 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.750 ppm Count: 40 Average Difference: -0.082 +/- 1.770 ppm DATA CS_STAT_INFO CB RMS: 2.121 ppm Count: 38 Average Difference: -1.165 +/- 1.796 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 34 Average Difference: -0.233 +/- 0.690 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.577 0.057 RESID 0 (S): C 174.736 174.736 174.250 0.486 RESID 0 (S): CA 58.487 58.487 58.413 0.075 RESID 0 (S): CB 64.077 64.077 63.556 0.521 RESID 1 (M): N 123.111 123.111 127.905 -4.794 RESID 1 (M): HA 4.615 4.615 4.635 -0.020 RESID 1 (M): C 176.160 176.160 174.580 1.580 RESID 1 (M): CA 55.819 55.819 56.273 -0.454 RESID 1 (M): CB 32.881 32.881 33.056 -0.175 RESID 1 (M): H 8.610 8.610 8.716 -0.106 RESID 2 (A): N 125.727 125.727 126.982 -1.255 RESID 2 (A): HA 4.415 4.415 4.545 -0.130 RESID 2 (A): C 177.793 177.793 176.881 0.912 RESID 2 (A): CA 52.835 52.835 51.824 1.011 RESID 2 (A): CB 19.350 19.350 19.489 -0.139 RESID 2 (A): H 8.361 8.361 8.337 0.024 RESID 3 (E): N 120.728 120.728 120.605 0.123 RESID 3 (E): HA 4.368 4.368 4.484 -0.116 RESID 3 (E): C 176.197 176.197 176.205 -0.008 RESID 3 (E): CA 56.407 56.407 55.706 0.701 RESID 3 (E): CB 30.586 30.586 30.439 0.147 RESID 3 (E): H 8.301 8.301 7.903 0.398 RESID 4 (A): N 125.711 125.711 125.368 0.343 RESID 4 (A): HA 4.461 4.461 4.246 0.215 RESID 4 (A): C 177.520 177.520 177.208 0.312 RESID 4 (A): CA 52.439 52.439 53.147 -0.708 RESID 4 (A): CB 19.551 19.551 19.341 0.210 RESID 4 (A): H 8.311 8.311 8.199 0.112 RESID 5 (S): N 117.113 117.113 113.072 4.041 RESID 5 (S): HA 4.848 4.848 4.741 0.107 RESID 5 (S): C 172.647 172.647 172.923 -0.276 RESID 5 (S): CA 56.392 56.392 56.904 -0.512 RESID 5 (S): CB 63.475 63.475 63.870 -0.395 RESID 5 (S): H 8.285 8.285 7.811 0.474 RESID 6 (P): HA 4.534 4.534 4.461 0.073 RESID 6 (P): C 176.521 176.521 176.094 0.427 RESID 6 (P): CA 63.367 63.367 63.659 -0.292 RESID 6 (P): CB 32.279 32.279 32.153 0.126 RESID 7 (H): N 120.118 120.118 113.836 6.282 RESID 7 (H): HA 5.088 5.088 4.830 0.258 RESID 7 (H): C 172.565 172.565 172.974 -0.409 RESID 7 (H): CA 53.536 53.536 54.218 -0.681 RESID 7 (H): CB 29.265 29.265 29.691 -0.426 RESID 7 (H): H 8.523 8.523 7.517 1.006 RESID 8 (P): HA 4.627 4.627 4.662 -0.035 RESID 8 (P): C 177.434 177.434 176.189 1.245 RESID 8 (P): CA 63.535 63.535 62.971 0.564 RESID 8 (P): CB 32.395 32.395 30.112 2.283 RESID 9 (G): N 110.202 110.202 109.464 0.738 RESID 9 (G): C 172.999 172.999 173.363 -0.364 RESID 9 (G): CA 45.270 45.270 45.852 -0.582 RESID 9 (G): H 8.652 8.652 8.056 0.596 RESID 10 (R): N 120.708 120.708 121.686 -0.978 RESID 10 (R): HA 4.951 4.951 4.731 0.220 RESID 10 (R): C 175.187 175.187 174.938 0.249 RESID 10 (R): CA 55.524 55.524 56.522 -0.998 RESID 10 (R): CB 33.121 33.121 29.317 3.804 RESID 10 (R): H 8.320 8.320 8.035 0.285 RESID 11 (Y): N 120.662 120.662 123.639 -2.977 RESID 11 (Y): HA 5.420 5.420 5.284 0.136 RESID 11 (Y): C 173.769 173.769 174.601 -0.832 RESID 11 (Y): CA 56.744 56.744 56.430 0.314 RESID 11 (Y): CB 43.133 43.133 43.333 -0.200 RESID 11 (Y): H 8.662 8.662 9.115 -0.453 RESID 12 (F): N 121.892 121.892 120.583 1.309 RESID 12 (F): HA 4.932 4.932 4.970 -0.038 RESID 12 (F): C 173.732 173.732 173.433 0.299 RESID 12 (F): CA 56.909 56.909 56.825 0.084 RESID 12 (F): CB 44.139 44.139 42.650 1.489 RESID 12 (F): H 9.458 9.458 8.962 0.496 RESID 13 (C): N 127.548 127.548 128.279 -0.731 RESID 13 (C): HA 4.932 4.932 5.479 -0.547 RESID 13 (C): C 176.293 176.293 175.033 1.260 RESID 13 (C): CA 57.571 57.571 55.611 1.960 RESID 13 (C): CB 31.319 31.319 28.675 2.644 RESID 13 (C): H 7.847 7.847 8.213 -0.366 RESID 14 (H): N 126.180 126.180 124.220 1.960 RESID 14 (H): HA 4.370 4.370 4.305 0.065 RESID 14 (H): C 176.544 176.544 176.784 -0.240 RESID 14 (H): CA 59.643 59.643 58.903 0.740 RESID 14 (H): CB 33.200 33.200 29.841 3.358 RESID 14 (H): H 9.230 9.230 8.862 0.368 RESID 15 (C): N 123.256 123.256 118.165 5.091 RESID 15 (C): HA 4.338 4.338 4.181 0.157 RESID 15 (C): C 176.772 176.772 175.984 0.788 RESID 15 (C): CA 61.739 61.739 61.689 0.050 RESID 15 (C): CB 28.384 28.384 27.162 1.222 RESID 15 (C): H 8.998 8.998 8.005 0.993 RESID 16 (C): N 124.783 124.783 119.089 5.694 RESID 16 (C): HA 4.028 4.028 4.361 -0.333 RESID 16 (C): C 175.419 175.419 175.365 0.054 RESID 16 (C): CA 62.136 62.136 59.618 2.518 RESID 16 (C): CB 31.117 31.117 27.917 3.200 RESID 16 (C): H 9.696 9.696 7.912 1.784 RESID 17 (S): N 114.378 114.378 112.528 1.850 RESID 17 (S): HA 3.846 3.846 3.942 -0.096 RESID 17 (S): C 173.950 173.950 173.301 0.649 RESID 17 (S): CA 58.872 58.872 59.991 -1.119 RESID 17 (S): CB 61.833 61.833 60.976 0.857 RESID 17 (S): H 8.038 8.038 8.024 0.014 RESID 18 (V): N 111.467 111.467 118.516 -7.049 RESID 18 (V): HA 4.695 4.695 4.562 0.133 RESID 18 (V): C 173.907 173.907 174.748 -0.841 RESID 18 (V): CA 58.941 58.941 60.034 -1.093 RESID 18 (V): CB 36.829 36.829 35.925 0.904 RESID 18 (V): H 6.545 6.545 6.886 -0.341 RESID 19 (E): N 122.406 122.406 124.333 -1.927 RESID 19 (E): HA 5.301 5.301 4.709 0.592 RESID 19 (E): C 176.576 176.576 175.854 0.722 RESID 19 (E): CA 56.506 56.506 57.144 -0.638 RESID 19 (E): CB 30.540 30.540 30.746 -0.206 RESID 19 (E): H 8.336 8.336 8.686 -0.350 RESID 20 (I): N 117.814 117.814 118.054 -0.240 RESID 20 (I): HA 4.852 4.852 4.655 0.197 RESID 20 (I): C 175.365 175.365 173.664 1.701 RESID 20 (I): CA 58.848 58.848 59.792 -0.944 RESID 20 (I): CB 44.635 44.635 41.953 2.682 RESID 20 (I): H 8.611 8.611 8.761 -0.150 RESID 21 (V): N 124.372 124.372 121.420 2.952 RESID 21 (V): HA 4.720 4.720 5.104 -0.384 RESID 21 (V): C 174.800 174.800 174.225 0.575 RESID 21 (V): CA 59.430 59.430 58.492 0.938 RESID 21 (V): CB 32.452 32.452 33.613 -1.161 RESID 21 (V): H 8.163 8.163 8.327 -0.164 RESID 22 (P): HA 4.326 4.326 4.424 -0.098 RESID 22 (P): C 175.375 175.375 176.334 -0.959 RESID 22 (P): CA 62.349 62.349 62.652 -0.303 RESID 22 (P): CB 32.405 32.405 32.201 0.204 RESID 23 (R): N 119.474 119.474 119.473 0.001 RESID 23 (R): HA 4.423 4.423 4.460 -0.037 RESID 23 (R): C 175.517 175.517 177.364 -1.847 RESID 23 (R): CA 55.929 55.929 54.561 1.368 RESID 23 (R): CB 30.470 30.470 29.722 0.748 RESID 23 (R): H 8.559 8.559 8.100 0.459 RESID 24 (L): N 127.793 127.793 122.724 5.069 RESID 24 (L): HA 4.215 4.215 3.507 0.708 RESID 24 (L): C 175.538 175.538 176.241 -0.703 RESID 24 (L): CA 52.858 52.858 59.017 -6.159 RESID 24 (L): CB 41.471 41.471 39.250 2.221 RESID 24 (L): H 8.417 8.417 8.411 0.006 RESID 25 (P): HA 4.266 4.266 4.020 0.246 RESID 25 (P): C 175.656 175.656 177.309 -1.653 RESID 25 (P): CA 63.683 63.683 65.280 -1.597 RESID 25 (P): CB 34.226 34.226 31.289 2.937 RESID 26 (D): N 121.550 121.550 113.868 7.682 RESID 26 (D): HA 4.533 4.533 4.722 -0.189 RESID 26 (D): C 176.117 176.117 175.029 1.088 RESID 26 (D): CA 56.318 56.318 54.115 2.203 RESID 26 (D): CB 40.804 40.804 43.414 -2.610 RESID 26 (D): H 8.620 8.620 7.730 0.890 RESID 27 (Y): N 114.752 114.752 117.074 -2.322 RESID 27 (Y): HA 3.341 3.341 4.077 -0.736 RESID 27 (Y): C 173.721 173.721 174.004 -0.283 RESID 27 (Y): CA 60.614 60.614 58.342 2.272 RESID 27 (Y): CB 34.602 34.602 35.721 -1.119 RESID 27 (Y): H 8.368 8.368 7.352 1.016 RESID 28 (I): N 114.886 114.886 113.499 1.387 RESID 28 (I): HA 4.699 4.699 4.429 0.270 RESID 28 (I): C 174.763 174.763 174.744 0.019 RESID 28 (I): CA 57.332 57.332 59.192 -1.860 RESID 28 (I): CB 41.965 41.965 39.939 2.026 RESID 28 (I): H 6.980 6.980 7.229 -0.249 RESID 29 (C): N 128.629 128.629 120.726 7.903 RESID 29 (C): HA 4.577 4.577 4.891 -0.314 RESID 29 (C): C 175.581 175.581 174.496 1.085 RESID 29 (C): CA 55.941 55.941 55.356 0.585 RESID 29 (C): CB 32.907 32.907 29.134 3.773 RESID 29 (C): H 8.652 8.652 8.435 0.217 RESID 30 (P): HA 4.491 4.491 4.506 -0.015 RESID 30 (P): C 176.593 176.593 177.049 -0.456 RESID 30 (P): CA 64.074 64.074 64.244 -0.170 RESID 30 (P): CB 32.409 32.409 31.949 0.460 RESID 31 (R): N 124.318 124.318 117.576 6.742 RESID 31 (R): HA 4.415 4.415 4.288 0.127 RESID 31 (R): C 177.409 177.409 176.755 0.654 RESID 31 (R): CA 58.509 58.509 57.464 1.045 RESID 31 (R): CB 31.642 31.642 30.816 0.826 RESID 31 (R): H 9.638 9.638 7.699 1.939 RESID 32 (C): N 118.584 118.584 111.223 7.361 RESID 32 (C): HA 4.852 4.852 4.714 0.138 RESID 32 (C): C 176.332 176.332 174.293 2.039 RESID 32 (C): CA 58.567 58.567 57.843 0.724 RESID 32 (C): CB 32.641 32.641 29.013 3.628 RESID 32 (C): H 8.313 8.313 7.355 0.958 RESID 33 (E): N 119.064 119.064 120.922 -1.858 RESID 33 (E): HA 4.253 4.253 4.025 0.228 RESID 33 (E): C 174.816 174.816 174.552 0.264 RESID 33 (E): CA 57.889 57.889 57.521 0.368 RESID 33 (E): CB 26.776 26.776 28.492 -1.716 RESID 33 (E): H 8.006 8.006 8.658 -0.652 RESID 34 (S): N 117.186 117.186 114.218 2.968 RESID 34 (S): HA 5.094 5.094 4.716 0.378 RESID 34 (S): C 174.178 174.178 175.011 -0.833 RESID 34 (S): CA 58.007 58.007 57.452 0.555 RESID 34 (S): CB 66.113 66.113 64.970 1.143 RESID 34 (S): H 8.596 8.596 7.499 1.097 RESID 35 (G): N 107.077 107.077 110.848 -3.771 RESID 35 (G): C 176.050 176.050 173.690 2.360 RESID 35 (G): CA 44.802 44.802 45.303 -0.501 RESID 35 (G): H 8.626 8.626 8.773 -0.147 RESID 36 (F): N 123.617 123.617 121.633 1.984 RESID 36 (F): HA 4.141 4.141 4.729 -0.588 RESID 36 (F): C 174.679 174.679 174.526 0.153 RESID 36 (F): CA 57.258 57.258 56.169 1.089 RESID 36 (F): CB 37.714 37.714 39.098 -1.384 RESID 36 (F): H 8.276 8.276 8.068 0.208 RESID 37 (I): N 115.140 115.140 115.511 -0.371 RESID 37 (I): HA 5.912 5.912 5.332 0.580 RESID 37 (I): C 174.123 174.123 175.053 -0.930 RESID 37 (I): CA 57.928 57.928 59.206 -1.278 RESID 37 (I): CB 41.343 41.343 40.510 0.833 RESID 37 (I): H 7.726 7.726 7.839 -0.113 RESID 38 (E): N 121.115 121.115 124.524 -3.409 RESID 38 (E): HA 5.002 5.002 4.746 0.256 RESID 38 (E): C 174.103 174.103 175.229 -1.126 RESID 38 (E): CA 54.517 54.517 54.341 0.176 RESID 38 (E): CB 35.512 35.512 32.686 2.826 RESID 38 (E): H 9.056 9.056 9.042 0.014 RESID 39 (E): N 128.638 128.638 124.114 4.524 RESID 39 (E): HA 3.749 3.749 3.240 0.509 RESID 39 (E): C 175.154 175.154 175.645 -0.491 RESID 39 (E): CA 56.707 56.707 56.067 0.640 RESID 39 (E): CB 30.099 30.099 29.985 0.115 RESID 39 (E): H 9.279 9.279 8.558 0.721 N HA C CA CB H RESID 1 (M): -4.794 -0.020 1.580 -0.454 -0.175 -0.106 RESID 2 (A): -1.255 -0.130 0.912 1.011 -0.139 0.024 RESID 3 (E): 0.123 -0.116 -0.008 0.701 0.147 0.398 RESID 4 (A): 0.343 0.215 0.312 -0.708 0.210 0.112 RESID 5 (S): 4.041 0.107 -0.276 -0.512 -0.395 0.474 RESID 6 (P): ----- 0.073 0.427 -0.292 0.126 ----- RESID 7 (H): 6.282 0.258 -0.409 -0.681 -0.426 1.006 RESID 8 (P): ----- -0.035 1.245 0.564 2.283 ----- RESID 9 (G): 0.738 ----- -0.364 -0.582 ----- 0.596 RESID 10 (R): -0.978 0.220 0.249 -0.998 3.804 0.285 RESID 11 (Y): -2.977 0.136 -0.832 0.314 -0.200 -0.453 RESID 12 (F): 1.309 -0.038 0.299 0.084 1.489 0.496 RESID 13 (C): -0.731 -0.547 1.260 1.960 2.644 -0.366 RESID 14 (H): 1.960 0.065 -0.240 0.740 3.358 0.368 RESID 15 (C): 5.091 0.157 0.788 0.050 1.222 0.993 RESID 16 (C): 5.694 -0.333 0.054 2.518 3.200 1.784 RESID 17 (S): 1.850 -0.096 0.649 -1.119 0.857 0.014 RESID 18 (V): -7.049 0.133 -0.841 -1.093 0.904 -0.341 RESID 19 (E): -1.927 0.592 0.722 -0.638 -0.206 -0.350 RESID 20 (I): -0.240 0.197 1.701 -0.944 2.682 -0.150 RESID 21 (V): 2.952 -0.384 0.575 0.938 -1.161 -0.164 RESID 22 (P): ----- -0.098 -0.959 -0.303 0.204 ----- RESID 23 (R): 0.001 -0.037 -1.847 1.368 0.748 0.459 RESID 24 (L): 5.069 0.708 -0.703 -6.159 2.221 0.006 RESID 25 (P): ----- 0.246 -1.653 -1.597 2.937 ----- RESID 26 (D): 7.682 -0.189 1.088 2.203 -2.610 0.890 RESID 27 (Y): -2.322 -0.736 -0.283 2.272 -1.119 1.016 RESID 28 (I): 1.387 0.270 0.019 -1.860 2.026 -0.249 RESID 29 (C): 7.903 -0.314 1.085 0.585 3.773 0.217 RESID 30 (P): ----- -0.015 -0.456 -0.170 0.460 ----- RESID 31 (R): 6.742 0.127 0.654 1.045 0.826 1.939 RESID 32 (C): 7.361 0.138 2.039 0.724 3.628 0.958 RESID 33 (E): -1.858 0.228 0.264 0.368 -1.716 -0.652 RESID 34 (S): 2.968 0.378 -0.833 0.555 1.143 1.097 RESID 35 (G): -3.771 ----- 2.360 -0.501 ----- -0.147 RESID 36 (F): 1.984 -0.588 0.153 1.089 -1.384 0.208 RESID 37 (I): -0.371 0.580 -0.930 -1.278 0.833 -0.113 RESID 38 (E): -3.409 0.256 -1.126 0.176 2.826 0.014 RESID 39 (E): 4.524 0.509 -0.491 0.640 0.115 0.721 DATA CS_STAT_INFO N RMS: 3.977 ppm Count: 34 Average Difference: -1.304 +/- 3.813 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 42 Average Difference: -0.029 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 40 Average Difference: -0.167 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 40 Average Difference: -0.002 +/- 1.450 ppm DATA CS_STAT_INFO CB RMS: 1.866 ppm Count: 38 Average Difference: -0.938 +/- 1.635 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 34 Average Difference: -0.323 +/- 0.616 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.560 0.074 RESID 0 (S): C 174.736 174.736 175.129 -0.393 RESID 0 (S): CA 58.487 58.487 58.543 -0.056 RESID 0 (S): CB 64.077 64.077 63.811 0.266 RESID 1 (M): N 123.111 123.111 123.285 -0.174 RESID 1 (M): HA 4.615 4.615 4.503 0.112 RESID 1 (M): C 176.160 176.160 174.857 1.303 RESID 1 (M): CA 55.819 55.819 54.726 1.093 RESID 1 (M): CB 32.881 32.881 31.123 1.758 RESID 1 (M): H 8.610 8.610 7.920 0.690 RESID 2 (A): N 125.727 125.727 125.196 0.531 RESID 2 (A): HA 4.415 4.415 4.523 -0.108 RESID 2 (A): C 177.793 177.793 177.162 0.631 RESID 2 (A): CA 52.835 52.835 51.717 1.118 RESID 2 (A): CB 19.350 19.350 19.570 -0.220 RESID 2 (A): H 8.361 8.361 7.858 0.503 RESID 3 (E): N 120.728 120.728 122.663 -1.935 RESID 3 (E): HA 4.368 4.368 4.480 -0.112 RESID 3 (E): C 176.197 176.197 176.846 -0.649 RESID 3 (E): CA 56.407 56.407 55.510 0.897 RESID 3 (E): CB 30.586 30.586 30.649 -0.063 RESID 3 (E): H 8.301 8.301 8.562 -0.261 RESID 4 (A): N 125.711 125.711 127.320 -1.609 RESID 4 (A): HA 4.461 4.461 4.427 0.034 RESID 4 (A): C 177.520 177.520 177.184 0.336 RESID 4 (A): CA 52.439 52.439 51.756 0.683 RESID 4 (A): CB 19.551 19.551 17.653 1.898 RESID 4 (A): H 8.311 8.311 8.611 -0.300 RESID 5 (S): N 117.113 117.113 116.803 0.310 RESID 5 (S): HA 4.848 4.848 4.698 0.150 RESID 5 (S): C 172.647 172.647 172.946 -0.299 RESID 5 (S): CA 56.392 56.392 55.349 1.043 RESID 5 (S): CB 63.475 63.475 63.822 -0.347 RESID 5 (S): H 8.285 8.285 7.895 0.390 RESID 6 (P): HA 4.534 4.534 4.580 -0.046 RESID 6 (P): C 176.521 176.521 176.562 -0.041 RESID 6 (P): CA 63.367 63.367 62.874 0.493 RESID 6 (P): CB 32.279 32.279 32.773 -0.494 RESID 7 (H): N 120.118 120.118 118.248 1.870 RESID 7 (H): HA 5.088 5.088 4.634 0.454 RESID 7 (H): C 172.565 172.565 174.687 -2.122 RESID 7 (H): CA 53.536 53.536 58.757 -5.221 RESID 7 (H): CB 29.265 29.265 29.103 0.162 RESID 7 (H): H 8.523 8.523 8.645 -0.122 RESID 8 (P): HA 4.627 4.627 4.446 0.181 RESID 8 (P): C 177.434 177.434 175.783 1.651 RESID 8 (P): CA 63.535 63.535 63.082 0.453 RESID 8 (P): CB 32.395 32.395 31.104 1.291 RESID 9 (G): N 110.202 110.202 112.069 -1.867 RESID 9 (G): C 172.999 172.999 173.423 -0.424 RESID 9 (G): CA 45.270 45.270 45.212 0.058 RESID 9 (G): H 8.652 8.652 8.200 0.452 RESID 10 (R): N 120.708 120.708 123.984 -3.276 RESID 10 (R): HA 4.951 4.951 4.383 0.568 RESID 10 (R): C 175.187 175.187 175.138 0.049 RESID 10 (R): CA 55.524 55.524 56.568 -1.044 RESID 10 (R): CB 33.121 33.121 28.658 4.463 RESID 10 (R): H 8.320 8.320 8.465 -0.145 RESID 11 (Y): N 120.662 120.662 122.766 -2.104 RESID 11 (Y): HA 5.420 5.420 5.630 -0.210 RESID 11 (Y): C 173.769 173.769 174.614 -0.845 RESID 11 (Y): CA 56.744 56.744 56.169 0.575 RESID 11 (Y): CB 43.133 43.133 42.460 0.673 RESID 11 (Y): H 8.662 8.662 8.815 -0.153 RESID 12 (F): N 121.892 121.892 122.773 -0.881 RESID 12 (F): HA 4.932 4.932 4.999 -0.067 RESID 12 (F): C 173.732 173.732 173.858 -0.126 RESID 12 (F): CA 56.909 56.909 56.328 0.581 RESID 12 (F): CB 44.139 44.139 42.309 1.830 RESID 12 (F): H 9.458 9.458 9.149 0.309 RESID 13 (C): N 127.548 127.548 128.605 -1.057 RESID 13 (C): HA 4.932 4.932 5.393 -0.461 RESID 13 (C): C 176.293 176.293 174.943 1.350 RESID 13 (C): CA 57.571 57.571 55.533 2.038 RESID 13 (C): CB 31.319 31.319 28.417 2.902 RESID 13 (C): H 7.847 7.847 8.244 -0.397 RESID 14 (H): N 126.180 126.180 125.356 0.824 RESID 14 (H): HA 4.370 4.370 4.429 -0.059 RESID 14 (H): C 176.544 176.544 176.383 0.161 RESID 14 (H): CA 59.643 59.643 58.411 1.232 RESID 14 (H): CB 33.200 33.200 29.933 3.267 RESID 14 (H): H 9.230 9.230 9.296 -0.066 RESID 15 (C): N 123.256 123.256 118.764 4.492 RESID 15 (C): HA 4.338 4.338 4.233 0.105 RESID 15 (C): C 176.772 176.772 176.115 0.657 RESID 15 (C): CA 61.739 61.739 60.878 0.861 RESID 15 (C): CB 28.384 28.384 27.872 0.512 RESID 15 (C): H 8.998 8.998 8.305 0.693 RESID 16 (C): N 124.783 124.783 119.398 5.385 RESID 16 (C): HA 4.028 4.028 4.364 -0.336 RESID 16 (C): C 175.419 175.419 175.252 0.167 RESID 16 (C): CA 62.136 62.136 59.650 2.486 RESID 16 (C): CB 31.117 31.117 27.809 3.308 RESID 16 (C): H 9.696 9.696 7.850 1.846 RESID 17 (S): N 114.378 114.378 111.873 2.505 RESID 17 (S): HA 3.846 3.846 4.165 -0.319 RESID 17 (S): C 173.950 173.950 173.438 0.512 RESID 17 (S): CA 58.872 58.872 59.928 -1.056 RESID 17 (S): CB 61.833 61.833 60.783 1.050 RESID 17 (S): H 8.038 8.038 7.872 0.166 RESID 18 (V): N 111.467 111.467 118.599 -7.132 RESID 18 (V): HA 4.695 4.695 4.452 0.243 RESID 18 (V): C 173.907 173.907 174.441 -0.534 RESID 18 (V): CA 58.941 58.941 61.053 -2.112 RESID 18 (V): CB 36.829 36.829 35.885 0.944 RESID 18 (V): H 6.545 6.545 6.931 -0.386 RESID 19 (E): N 122.406 122.406 124.277 -1.871 RESID 19 (E): HA 5.301 5.301 4.801 0.500 RESID 19 (E): C 176.576 176.576 176.238 0.338 RESID 19 (E): CA 56.506 56.506 56.658 -0.152 RESID 19 (E): CB 30.540 30.540 31.093 -0.553 RESID 19 (E): H 8.336 8.336 8.634 -0.298 RESID 20 (I): N 117.814 117.814 118.586 -0.772 RESID 20 (I): HA 4.852 4.852 4.715 0.137 RESID 20 (I): C 175.365 175.365 173.593 1.772 RESID 20 (I): CA 58.848 58.848 59.904 -1.056 RESID 20 (I): CB 44.635 44.635 42.075 2.559 RESID 20 (I): H 8.611 8.611 9.236 -0.625 RESID 21 (V): N 124.372 124.372 121.423 2.949 RESID 21 (V): HA 4.720 4.720 4.982 -0.262 RESID 21 (V): C 174.800 174.800 174.106 0.694 RESID 21 (V): CA 59.430 59.430 58.707 0.723 RESID 21 (V): CB 32.452 32.452 33.642 -1.190 RESID 21 (V): H 8.163 8.163 8.350 -0.187 RESID 22 (P): HA 4.326 4.326 4.576 -0.250 RESID 22 (P): C 175.375 175.375 175.958 -0.583 RESID 22 (P): CA 62.349 62.349 62.109 0.240 RESID 22 (P): CB 32.405 32.405 32.395 0.010 RESID 23 (R): N 119.474 119.474 119.872 -0.398 RESID 23 (R): HA 4.423 4.423 4.469 -0.046 RESID 23 (R): C 175.517 175.517 177.523 -2.006 RESID 23 (R): CA 55.929 55.929 54.989 0.941 RESID 23 (R): CB 30.470 30.470 29.514 0.956 RESID 23 (R): H 8.559 8.559 8.326 0.233 RESID 24 (L): N 127.793 127.793 123.050 4.743 RESID 24 (L): HA 4.215 4.215 3.614 0.601 RESID 24 (L): C 175.538 175.538 175.729 -0.191 RESID 24 (L): CA 52.858 52.858 59.113 -6.255 RESID 24 (L): CB 41.471 41.471 38.965 2.506 RESID 24 (L): H 8.417 8.417 8.452 -0.035 RESID 25 (P): HA 4.266 4.266 4.031 0.235 RESID 25 (P): C 175.656 175.656 176.848 -1.192 RESID 25 (P): CA 63.683 63.683 65.051 -1.368 RESID 25 (P): CB 34.226 34.226 31.551 2.675 RESID 26 (D): N 121.550 121.550 114.113 7.437 RESID 26 (D): HA 4.533 4.533 4.715 -0.182 RESID 26 (D): C 176.117 176.117 174.691 1.426 RESID 26 (D): CA 56.318 56.318 53.983 2.334 RESID 26 (D): CB 40.804 40.804 42.568 -1.764 RESID 26 (D): H 8.620 8.620 7.784 0.836 RESID 27 (Y): N 114.752 114.752 115.677 -0.925 RESID 27 (Y): HA 3.341 3.341 4.108 -0.767 RESID 27 (Y): C 173.721 173.721 174.056 -0.335 RESID 27 (Y): CA 60.614 60.614 58.176 2.438 RESID 27 (Y): CB 34.602 34.602 35.666 -1.064 RESID 27 (Y): H 8.368 8.368 7.017 1.351 RESID 28 (I): N 114.886 114.886 113.437 1.449 RESID 28 (I): HA 4.699 4.699 4.871 -0.172 RESID 28 (I): C 174.763 174.763 175.464 -0.701 RESID 28 (I): CA 57.332 57.332 58.632 -1.300 RESID 28 (I): CB 41.965 41.965 41.233 0.732 RESID 28 (I): H 6.980 6.980 7.279 -0.299 RESID 29 (C): N 128.629 128.629 120.494 8.135 RESID 29 (C): HA 4.577 4.577 4.931 -0.354 RESID 29 (C): C 175.581 175.581 174.600 0.981 RESID 29 (C): CA 55.941 55.941 55.520 0.421 RESID 29 (C): CB 32.907 32.907 29.240 3.667 RESID 29 (C): H 8.652 8.652 8.596 0.056 RESID 30 (P): HA 4.491 4.491 4.468 0.023 RESID 30 (P): C 176.593 176.593 177.403 -0.810 RESID 30 (P): CA 64.074 64.074 64.529 -0.455 RESID 30 (P): CB 32.409 32.409 32.136 0.273 RESID 31 (R): N 124.318 124.318 117.124 7.194 RESID 31 (R): HA 4.415 4.415 4.257 0.158 RESID 31 (R): C 177.409 177.409 177.071 0.338 RESID 31 (R): CA 58.509 58.509 57.764 0.745 RESID 31 (R): CB 31.642 31.642 30.698 0.944 RESID 31 (R): H 9.638 9.638 7.767 1.871 RESID 32 (C): N 118.584 118.584 112.076 6.508 RESID 32 (C): HA 4.852 4.852 4.751 0.101 RESID 32 (C): C 176.332 176.332 174.451 1.881 RESID 32 (C): CA 58.567 58.567 58.301 0.266 RESID 32 (C): CB 32.641 32.641 29.080 3.561 RESID 32 (C): H 8.313 8.313 7.683 0.630 RESID 33 (E): N 119.064 119.064 121.004 -1.940 RESID 33 (E): HA 4.253 4.253 4.061 0.192 RESID 33 (E): C 174.816 174.816 175.286 -0.470 RESID 33 (E): CA 57.889 57.889 57.303 0.586 RESID 33 (E): CB 26.776 26.776 27.933 -1.157 RESID 33 (E): H 8.006 8.006 8.608 -0.602 RESID 34 (S): N 117.186 117.186 113.064 4.122 RESID 34 (S): HA 5.094 5.094 4.763 0.331 RESID 34 (S): C 174.178 174.178 174.936 -0.758 RESID 34 (S): CA 58.007 58.007 56.917 1.090 RESID 34 (S): CB 66.113 66.113 65.992 0.121 RESID 34 (S): H 8.596 8.596 7.775 0.821 RESID 35 (G): N 107.077 107.077 108.115 -1.038 RESID 35 (G): C 176.050 176.050 173.324 2.726 RESID 35 (G): CA 44.802 44.802 44.668 0.134 RESID 35 (G): H 8.626 8.626 8.791 -0.165 RESID 36 (F): N 123.617 123.617 121.328 2.289 RESID 36 (F): HA 4.141 4.141 4.719 -0.578 RESID 36 (F): C 174.679 174.679 174.431 0.248 RESID 36 (F): CA 57.258 57.258 55.896 1.362 RESID 36 (F): CB 37.714 37.714 38.829 -1.115 RESID 36 (F): H 8.276 8.276 7.695 0.581 RESID 37 (I): N 115.140 115.140 114.397 0.743 RESID 37 (I): HA 5.912 5.912 5.413 0.499 RESID 37 (I): C 174.123 174.123 175.173 -1.050 RESID 37 (I): CA 57.928 57.928 58.984 -1.056 RESID 37 (I): CB 41.343 41.343 41.065 0.278 RESID 37 (I): H 7.726 7.726 7.821 -0.095 RESID 38 (E): N 121.115 121.115 123.034 -1.919 RESID 38 (E): HA 5.002 5.002 4.720 0.282 RESID 38 (E): C 174.103 174.103 175.280 -1.177 RESID 38 (E): CA 54.517 54.517 54.420 0.097 RESID 38 (E): CB 35.512 35.512 33.201 2.311 RESID 38 (E): H 9.056 9.056 8.657 0.399 RESID 39 (E): N 128.638 128.638 122.927 5.711 RESID 39 (E): HA 3.749 3.749 4.091 -0.342 RESID 39 (E): C 175.154 175.154 175.816 -0.662 RESID 39 (E): CA 56.707 56.707 56.088 0.619 RESID 39 (E): CB 30.099 30.099 29.746 0.353 RESID 39 (E): H 9.279 9.279 8.401 0.878 N HA C CA CB H RESID 1 (M): -0.174 0.112 1.303 1.093 1.758 0.690 RESID 2 (A): 0.531 -0.108 0.631 1.118 -0.220 0.503 RESID 3 (E): -1.935 -0.112 -0.649 0.897 -0.063 -0.261 RESID 4 (A): -1.609 0.034 0.336 0.683 1.898 -0.300 RESID 5 (S): 0.310 0.150 -0.299 1.043 -0.347 0.390 RESID 6 (P): ----- -0.046 -0.041 0.493 -0.494 ----- RESID 7 (H): 1.870 0.454 -2.122 -5.221 0.162 -0.122 RESID 8 (P): ----- 0.181 1.651 0.453 1.291 ----- RESID 9 (G): -1.867 ----- -0.424 0.058 ----- 0.452 RESID 10 (R): -3.276 0.568 0.049 -1.044 4.463 -0.145 RESID 11 (Y): -2.104 -0.210 -0.845 0.575 0.673 -0.153 RESID 12 (F): -0.881 -0.067 -0.126 0.581 1.830 0.309 RESID 13 (C): -1.057 -0.461 1.350 2.038 2.902 -0.397 RESID 14 (H): 0.824 -0.059 0.161 1.232 3.267 -0.066 RESID 15 (C): 4.492 0.105 0.657 0.861 0.512 0.693 RESID 16 (C): 5.385 -0.336 0.167 2.486 3.308 1.846 RESID 17 (S): 2.505 -0.319 0.512 -1.056 1.050 0.166 RESID 18 (V): -7.132 0.243 -0.534 -2.112 0.944 -0.386 RESID 19 (E): -1.871 0.500 0.338 -0.152 -0.553 -0.298 RESID 20 (I): -0.772 0.137 1.772 -1.056 2.559 -0.625 RESID 21 (V): 2.949 -0.262 0.694 0.723 -1.190 -0.187 RESID 22 (P): ----- -0.250 -0.583 0.240 0.010 ----- RESID 23 (R): -0.398 -0.046 -2.006 0.941 0.956 0.233 RESID 24 (L): 4.743 0.601 -0.191 -6.255 2.506 -0.035 RESID 25 (P): ----- 0.235 -1.192 -1.368 2.675 ----- RESID 26 (D): 7.437 -0.182 1.426 2.334 -1.764 0.836 RESID 27 (Y): -0.925 -0.767 -0.335 2.438 -1.064 1.351 RESID 28 (I): 1.449 -0.172 -0.701 -1.300 0.732 -0.299 RESID 29 (C): 8.135 -0.354 0.981 0.421 3.667 0.056 RESID 30 (P): ----- 0.023 -0.810 -0.455 0.273 ----- RESID 31 (R): 7.194 0.158 0.338 0.745 0.944 1.871 RESID 32 (C): 6.508 0.101 1.881 0.266 3.561 0.630 RESID 33 (E): -1.940 0.192 -0.470 0.586 -1.157 -0.602 RESID 34 (S): 4.122 0.331 -0.758 1.090 0.121 0.821 RESID 35 (G): -1.038 ----- 2.726 0.134 ----- -0.165 RESID 36 (F): 2.289 -0.578 0.248 1.362 -1.115 0.581 RESID 37 (I): 0.743 0.499 -1.050 -1.056 0.278 -0.095 RESID 38 (E): -1.919 0.282 -1.177 0.097 2.311 0.399 RESID 39 (E): 5.711 -0.342 -0.662 0.619 0.353 0.878 DATA CS_STAT_INFO N RMS: 3.661 ppm Count: 34 Average Difference: -1.126 +/- 3.536 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 42 Average Difference: 0.014 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 40 Average Difference: -0.046 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.696 ppm Count: 40 Average Difference: -0.112 +/- 1.714 ppm DATA CS_STAT_INFO CB RMS: 1.832 ppm Count: 38 Average Difference: -0.982 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 34 Average Difference: -0.252 +/- 0.625 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.649 -0.015 RESID 0 (S): C 174.736 174.736 174.416 0.320 RESID 0 (S): CA 58.487 58.487 57.912 0.575 RESID 0 (S): CB 64.077 64.077 65.304 -1.227 RESID 1 (M): N 123.111 123.111 121.929 1.182 RESID 1 (M): HA 4.615 4.615 4.316 0.299 RESID 1 (M): C 176.160 176.160 175.310 0.850 RESID 1 (M): CA 55.819 55.819 56.091 -0.272 RESID 1 (M): CB 32.881 32.881 31.788 1.093 RESID 1 (M): H 8.610 8.610 8.681 -0.071 RESID 2 (A): N 125.727 125.727 128.452 -2.725 RESID 2 (A): HA 4.415 4.415 4.296 0.119 RESID 2 (A): C 177.793 177.793 177.811 -0.018 RESID 2 (A): CA 52.835 52.835 52.748 0.087 RESID 2 (A): CB 19.350 19.350 19.264 0.086 RESID 2 (A): H 8.361 8.361 8.086 0.275 RESID 3 (E): N 120.728 120.728 119.296 1.432 RESID 3 (E): HA 4.368 4.368 4.420 -0.052 RESID 3 (E): C 176.197 176.197 176.010 0.187 RESID 3 (E): CA 56.407 56.407 55.267 1.140 RESID 3 (E): CB 30.586 30.586 30.608 -0.022 RESID 3 (E): H 8.301 8.301 8.026 0.275 RESID 4 (A): N 125.711 125.711 124.016 1.695 RESID 4 (A): HA 4.461 4.461 4.190 0.271 RESID 4 (A): C 177.520 177.520 177.244 0.276 RESID 4 (A): CA 52.439 52.439 52.380 0.059 RESID 4 (A): CB 19.551 19.551 19.110 0.441 RESID 4 (A): H 8.311 8.311 8.304 0.007 RESID 5 (S): N 117.113 117.113 114.284 2.829 RESID 5 (S): HA 4.848 4.848 4.328 0.520 RESID 5 (S): C 172.647 172.647 172.347 0.300 RESID 5 (S): CA 56.392 56.392 57.889 -1.497 RESID 5 (S): CB 63.475 63.475 63.292 0.183 RESID 5 (S): H 8.285 8.285 7.900 0.385 RESID 6 (P): HA 4.534 4.534 4.441 0.093 RESID 6 (P): C 176.521 176.521 176.151 0.370 RESID 6 (P): CA 63.367 63.367 63.049 0.318 RESID 6 (P): CB 32.279 32.279 30.136 2.143 RESID 7 (H): N 120.118 120.118 116.985 3.133 RESID 7 (H): HA 5.088 5.088 4.328 0.760 RESID 7 (H): C 172.565 172.565 172.854 -0.289 RESID 7 (H): CA 53.536 53.536 55.355 -1.819 RESID 7 (H): CB 29.265 29.265 28.683 0.582 RESID 7 (H): H 8.523 8.523 8.014 0.509 RESID 8 (P): HA 4.627 4.627 4.376 0.251 RESID 8 (P): C 177.434 177.434 176.544 0.890 RESID 8 (P): CA 63.535 63.535 63.894 -0.359 RESID 8 (P): CB 32.395 32.395 32.104 0.291 RESID 9 (G): N 110.202 110.202 112.265 -2.063 RESID 9 (G): C 172.999 172.999 172.985 0.014 RESID 9 (G): CA 45.270 45.270 44.871 0.399 RESID 9 (G): H 8.652 8.652 8.747 -0.095 RESID 10 (R): N 120.708 120.708 120.404 0.304 RESID 10 (R): HA 4.951 4.951 4.706 0.245 RESID 10 (R): C 175.187 175.187 173.975 1.212 RESID 10 (R): CA 55.524 55.524 55.741 -0.217 RESID 10 (R): CB 33.121 33.121 29.979 3.142 RESID 10 (R): H 8.320 8.320 8.078 0.242 RESID 11 (Y): N 120.662 120.662 122.771 -2.109 RESID 11 (Y): HA 5.420 5.420 5.561 -0.141 RESID 11 (Y): C 173.769 173.769 174.269 -0.500 RESID 11 (Y): CA 56.744 56.744 56.216 0.528 RESID 11 (Y): CB 43.133 43.133 43.184 -0.051 RESID 11 (Y): H 8.662 8.662 8.789 -0.127 RESID 12 (F): N 121.892 121.892 121.170 0.722 RESID 12 (F): HA 4.932 4.932 4.984 -0.052 RESID 12 (F): C 173.732 173.732 173.564 0.168 RESID 12 (F): CA 56.909 56.909 56.728 0.181 RESID 12 (F): CB 44.139 44.139 42.395 1.744 RESID 12 (F): H 9.458 9.458 8.949 0.509 RESID 13 (C): N 127.548 127.548 128.868 -1.320 RESID 13 (C): HA 4.932 4.932 5.353 -0.420 RESID 13 (C): C 176.293 176.293 174.846 1.447 RESID 13 (C): CA 57.571 57.571 55.597 1.974 RESID 13 (C): CB 31.319 31.319 28.119 3.200 RESID 13 (C): H 7.847 7.847 8.350 -0.503 RESID 14 (H): N 126.180 126.180 125.699 0.481 RESID 14 (H): HA 4.370 4.370 4.147 0.223 RESID 14 (H): C 176.544 176.544 176.204 0.340 RESID 14 (H): CA 59.643 59.643 58.440 1.203 RESID 14 (H): CB 33.200 33.200 29.767 3.433 RESID 14 (H): H 9.230 9.230 9.075 0.155 RESID 15 (C): N 123.256 123.256 118.788 4.468 RESID 15 (C): HA 4.338 4.338 4.117 0.221 RESID 15 (C): C 176.772 176.772 176.021 0.751 RESID 15 (C): CA 61.739 61.739 60.920 0.819 RESID 15 (C): CB 28.384 28.384 27.987 0.397 RESID 15 (C): H 8.998 8.998 8.205 0.793 RESID 16 (C): N 124.783 124.783 119.702 5.081 RESID 16 (C): HA 4.028 4.028 4.387 -0.359 RESID 16 (C): C 175.419 175.419 175.186 0.233 RESID 16 (C): CA 62.136 62.136 59.456 2.680 RESID 16 (C): CB 31.117 31.117 27.846 3.271 RESID 16 (C): H 9.696 9.696 7.749 1.947 RESID 17 (S): N 114.378 114.378 111.865 2.513 RESID 17 (S): HA 3.846 3.846 3.981 -0.135 RESID 17 (S): C 173.950 173.950 173.500 0.450 RESID 17 (S): CA 58.872 58.872 59.883 -1.011 RESID 17 (S): CB 61.833 61.833 60.697 1.137 RESID 17 (S): H 8.038 8.038 7.871 0.167 RESID 18 (V): N 111.467 111.467 118.978 -7.511 RESID 18 (V): HA 4.695 4.695 4.501 0.194 RESID 18 (V): C 173.907 173.907 174.698 -0.791 RESID 18 (V): CA 58.941 58.941 60.921 -1.980 RESID 18 (V): CB 36.829 36.829 35.700 1.129 RESID 18 (V): H 6.545 6.545 7.029 -0.484 RESID 19 (E): N 122.406 122.406 124.172 -1.766 RESID 19 (E): HA 5.301 5.301 4.771 0.530 RESID 19 (E): C 176.576 176.576 175.957 0.619 RESID 19 (E): CA 56.506 56.506 57.136 -0.630 RESID 19 (E): CB 30.540 30.540 30.731 -0.191 RESID 19 (E): H 8.336 8.336 8.635 -0.299 RESID 20 (I): N 117.814 117.814 117.608 0.206 RESID 20 (I): HA 4.852 4.852 4.687 0.165 RESID 20 (I): C 175.365 175.365 173.815 1.550 RESID 20 (I): CA 58.848 58.848 59.750 -0.902 RESID 20 (I): CB 44.635 44.635 42.087 2.548 RESID 20 (I): H 8.611 8.611 8.729 -0.118 RESID 21 (V): N 124.372 124.372 121.209 3.163 RESID 21 (V): HA 4.720 4.720 4.492 0.228 RESID 21 (V): C 174.800 174.800 174.299 0.501 RESID 21 (V): CA 59.430 59.430 58.832 0.598 RESID 21 (V): CB 32.452 32.452 32.667 -0.215 RESID 21 (V): H 8.163 8.163 8.363 -0.200 RESID 22 (P): HA 4.326 4.326 4.491 -0.165 RESID 22 (P): C 175.375 175.375 176.129 -0.754 RESID 22 (P): CA 62.349 62.349 62.646 -0.297 RESID 22 (P): CB 32.405 32.405 32.228 0.177 RESID 23 (R): N 119.474 119.474 120.158 -0.684 RESID 23 (R): HA 4.423 4.423 4.512 -0.089 RESID 23 (R): C 175.517 175.517 177.042 -1.525 RESID 23 (R): CA 55.929 55.929 54.621 1.308 RESID 23 (R): CB 30.470 30.470 29.992 0.478 RESID 23 (R): H 8.559 8.559 8.365 0.194 RESID 24 (L): N 127.793 127.793 122.507 5.286 RESID 24 (L): HA 4.215 4.215 3.433 0.782 RESID 24 (L): C 175.538 175.538 175.597 -0.059 RESID 24 (L): CA 52.858 52.858 58.273 -5.415 RESID 24 (L): CB 41.471 41.471 39.104 2.367 RESID 24 (L): H 8.417 8.417 8.388 0.029 RESID 25 (P): HA 4.266 4.266 4.051 0.215 RESID 25 (P): C 175.656 175.656 177.189 -1.533 RESID 25 (P): CA 63.683 63.683 64.820 -1.137 RESID 25 (P): CB 34.226 34.226 31.643 2.583 RESID 26 (D): N 121.550 121.550 113.640 7.910 RESID 26 (D): HA 4.533 4.533 4.775 -0.242 RESID 26 (D): C 176.117 176.117 175.190 0.927 RESID 26 (D): CA 56.318 56.318 54.194 2.124 RESID 26 (D): CB 40.804 40.804 43.614 -2.810 RESID 26 (D): H 8.620 8.620 7.930 0.690 RESID 27 (Y): N 114.752 114.752 117.223 -2.471 RESID 27 (Y): HA 3.341 3.341 4.044 -0.703 RESID 27 (Y): C 173.721 173.721 173.994 -0.273 RESID 27 (Y): CA 60.614 60.614 58.833 1.781 RESID 27 (Y): CB 34.602 34.602 35.609 -1.008 RESID 27 (Y): H 8.368 8.368 7.266 1.102 RESID 28 (I): N 114.886 114.886 113.743 1.143 RESID 28 (I): HA 4.699 4.699 4.677 0.022 RESID 28 (I): C 174.763 174.763 174.949 -0.186 RESID 28 (I): CA 57.332 57.332 58.791 -1.459 RESID 28 (I): CB 41.965 41.965 40.537 1.428 RESID 28 (I): H 6.980 6.980 7.349 -0.369 RESID 29 (C): N 128.629 128.629 120.444 8.185 RESID 29 (C): HA 4.577 4.577 4.935 -0.358 RESID 29 (C): C 175.581 175.581 174.597 0.984 RESID 29 (C): CA 55.941 55.941 55.430 0.511 RESID 29 (C): CB 32.907 32.907 29.264 3.643 RESID 29 (C): H 8.652 8.652 8.459 0.193 RESID 30 (P): HA 4.491 4.491 4.444 0.047 RESID 30 (P): C 176.593 176.593 177.634 -1.041 RESID 30 (P): CA 64.074 64.074 64.583 -0.509 RESID 30 (P): CB 32.409 32.409 32.174 0.235 RESID 31 (R): N 124.318 124.318 117.765 6.553 RESID 31 (R): HA 4.415 4.415 4.307 0.108 RESID 31 (R): C 177.409 177.409 176.453 0.956 RESID 31 (R): CA 58.509 58.509 57.616 0.893 RESID 31 (R): CB 31.642 31.642 30.750 0.892 RESID 31 (R): H 9.638 9.638 7.798 1.840 RESID 32 (C): N 118.584 118.584 111.028 7.556 RESID 32 (C): HA 4.852 4.852 4.675 0.177 RESID 32 (C): C 176.332 176.332 173.959 2.373 RESID 32 (C): CA 58.567 58.567 58.045 0.521 RESID 32 (C): CB 32.641 32.641 29.007 3.634 RESID 32 (C): H 8.313 8.313 7.228 1.085 RESID 33 (E): N 119.064 119.064 120.777 -1.713 RESID 33 (E): HA 4.253 4.253 4.037 0.216 RESID 33 (E): C 174.816 174.816 174.664 0.152 RESID 33 (E): CA 57.889 57.889 57.497 0.392 RESID 33 (E): CB 26.776 26.776 28.545 -1.769 RESID 33 (E): H 8.006 8.006 8.512 -0.506 RESID 34 (S): N 117.186 117.186 114.313 2.873 RESID 34 (S): HA 5.094 5.094 4.723 0.371 RESID 34 (S): C 174.178 174.178 175.414 -1.236 RESID 34 (S): CA 58.007 58.007 57.702 0.305 RESID 34 (S): CB 66.113 66.113 64.670 1.443 RESID 34 (S): H 8.596 8.596 7.512 1.084 RESID 35 (G): N 107.077 107.077 110.985 -3.908 RESID 35 (G): C 176.050 176.050 174.221 1.829 RESID 35 (G): CA 44.802 44.802 45.138 -0.336 RESID 35 (G): H 8.626 8.626 8.848 -0.222 RESID 36 (F): N 123.617 123.617 122.308 1.309 RESID 36 (F): HA 4.141 4.141 4.639 -0.498 RESID 36 (F): C 174.679 174.679 174.841 -0.162 RESID 36 (F): CA 57.258 57.258 56.577 0.681 RESID 36 (F): CB 37.714 37.714 38.652 -0.938 RESID 36 (F): H 8.276 8.276 7.880 0.396 RESID 37 (I): N 115.140 115.140 115.189 -0.049 RESID 37 (I): HA 5.912 5.912 5.156 0.756 RESID 37 (I): C 174.123 174.123 175.431 -1.308 RESID 37 (I): CA 57.928 57.928 59.063 -1.135 RESID 37 (I): CB 41.343 41.343 41.035 0.308 RESID 37 (I): H 7.726 7.726 7.223 0.503 RESID 38 (E): N 121.115 121.115 123.921 -2.806 RESID 38 (E): HA 5.002 5.002 4.769 0.233 RESID 38 (E): C 174.103 174.103 175.137 -1.034 RESID 38 (E): CA 54.517 54.517 54.167 0.350 RESID 38 (E): CB 35.512 35.512 33.221 2.291 RESID 38 (E): H 9.056 9.056 8.920 0.136 RESID 39 (E): N 128.638 128.638 124.709 3.929 RESID 39 (E): HA 3.749 3.749 3.155 0.594 RESID 39 (E): C 175.154 175.154 175.590 -0.436 RESID 39 (E): CA 56.707 56.707 55.741 0.966 RESID 39 (E): CB 30.099 30.099 29.830 0.269 RESID 39 (E): H 9.279 9.279 8.619 0.660 N HA C CA CB H RESID 1 (M): 1.182 0.299 0.850 -0.272 1.093 -0.071 RESID 2 (A): -2.725 0.119 -0.018 0.087 0.086 0.275 RESID 3 (E): 1.432 -0.052 0.187 1.140 -0.022 0.275 RESID 4 (A): 1.695 0.271 0.276 0.059 0.441 0.007 RESID 5 (S): 2.829 0.520 0.300 -1.497 0.183 0.385 RESID 6 (P): ----- 0.093 0.370 0.318 2.143 ----- RESID 7 (H): 3.133 0.760 -0.289 -1.819 0.582 0.509 RESID 8 (P): ----- 0.251 0.890 -0.359 0.291 ----- RESID 9 (G): -2.063 ----- 0.014 0.399 ----- -0.095 RESID 10 (R): 0.304 0.245 1.212 -0.217 3.142 0.242 RESID 11 (Y): -2.109 -0.141 -0.500 0.528 -0.051 -0.127 RESID 12 (F): 0.722 -0.052 0.168 0.181 1.744 0.509 RESID 13 (C): -1.320 -0.420 1.447 1.974 3.200 -0.503 RESID 14 (H): 0.481 0.223 0.340 1.203 3.433 0.155 RESID 15 (C): 4.468 0.221 0.751 0.819 0.397 0.793 RESID 16 (C): 5.081 -0.359 0.233 2.680 3.271 1.947 RESID 17 (S): 2.513 -0.135 0.450 -1.011 1.137 0.167 RESID 18 (V): -7.511 0.194 -0.791 -1.980 1.129 -0.484 RESID 19 (E): -1.766 0.530 0.619 -0.630 -0.191 -0.299 RESID 20 (I): 0.206 0.165 1.550 -0.902 2.548 -0.118 RESID 21 (V): 3.163 0.228 0.501 0.598 -0.215 -0.200 RESID 22 (P): ----- -0.165 -0.754 -0.297 0.177 ----- RESID 23 (R): -0.684 -0.089 -1.525 1.308 0.478 0.194 RESID 24 (L): 5.286 0.782 -0.059 -5.415 2.367 0.029 RESID 25 (P): ----- 0.215 -1.533 -1.137 2.583 ----- RESID 26 (D): 7.910 -0.242 0.927 2.124 -2.810 0.690 RESID 27 (Y): -2.471 -0.703 -0.273 1.781 -1.008 1.102 RESID 28 (I): 1.143 0.022 -0.186 -1.459 1.428 -0.369 RESID 29 (C): 8.185 -0.358 0.984 0.511 3.643 0.193 RESID 30 (P): ----- 0.047 -1.041 -0.509 0.235 ----- RESID 31 (R): 6.553 0.108 0.956 0.893 0.892 1.840 RESID 32 (C): 7.556 0.177 2.373 0.521 3.634 1.085 RESID 33 (E): -1.713 0.216 0.152 0.392 -1.769 -0.506 RESID 34 (S): 2.873 0.371 -1.236 0.305 1.443 1.084 RESID 35 (G): -3.908 ----- 1.829 -0.336 ----- -0.222 RESID 36 (F): 1.309 -0.498 -0.162 0.681 -0.938 0.396 RESID 37 (I): -0.049 0.756 -1.308 -1.135 0.308 0.503 RESID 38 (E): -2.806 0.233 -1.034 0.350 2.291 0.136 RESID 39 (E): 3.929 0.594 -0.436 0.966 0.269 0.660 DATA CS_STAT_INFO N RMS: 3.763 ppm Count: 34 Average Difference: -1.260 +/- 3.599 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 42 Average Difference: -0.090 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 40 Average Difference: -0.164 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 1.367 ppm Count: 40 Average Difference: -0.036 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 1.815 ppm Count: 38 Average Difference: -0.956 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 34 Average Difference: -0.300 +/- 0.597 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.552 0.082 RESID 0 (S): C 174.736 174.736 174.642 0.094 RESID 0 (S): CA 58.487 58.487 58.373 0.114 RESID 0 (S): CB 64.077 64.077 63.848 0.229 RESID 1 (M): N 123.111 123.111 119.990 3.121 RESID 1 (M): HA 4.615 4.615 4.219 0.396 RESID 1 (M): C 176.160 176.160 174.645 1.515 RESID 1 (M): CA 55.819 55.819 55.694 0.125 RESID 1 (M): CB 32.881 32.881 32.016 0.865 RESID 1 (M): H 8.610 8.610 8.233 0.377 RESID 2 (A): N 125.727 125.727 124.875 0.852 RESID 2 (A): HA 4.415 4.415 4.580 -0.165 RESID 2 (A): C 177.793 177.793 177.179 0.614 RESID 2 (A): CA 52.835 52.835 51.760 1.075 RESID 2 (A): CB 19.350 19.350 20.734 -1.384 RESID 2 (A): H 8.361 8.361 8.038 0.323 RESID 3 (E): N 120.728 120.728 126.213 -5.485 RESID 3 (E): HA 4.368 4.368 4.387 -0.019 RESID 3 (E): C 176.197 176.197 176.215 -0.018 RESID 3 (E): CA 56.407 56.407 55.742 0.665 RESID 3 (E): CB 30.586 30.586 28.640 1.946 RESID 3 (E): H 8.301 8.301 8.982 -0.681 RESID 4 (A): N 125.711 125.711 125.544 0.167 RESID 4 (A): HA 4.461 4.461 4.359 0.102 RESID 4 (A): C 177.520 177.520 177.966 -0.446 RESID 4 (A): CA 52.439 52.439 52.948 -0.509 RESID 4 (A): CB 19.551 19.551 19.342 0.209 RESID 4 (A): H 8.311 8.311 7.904 0.407 RESID 5 (S): N 117.113 117.113 114.735 2.378 RESID 5 (S): HA 4.848 4.848 4.587 0.261 RESID 5 (S): C 172.647 172.647 173.447 -0.800 RESID 5 (S): CA 56.392 56.392 55.109 1.283 RESID 5 (S): CB 63.475 63.475 63.971 -0.496 RESID 5 (S): H 8.285 8.285 7.787 0.498 RESID 6 (P): HA 4.534 4.534 4.388 0.146 RESID 6 (P): C 176.521 176.521 175.895 0.626 RESID 6 (P): CA 63.367 63.367 62.807 0.560 RESID 6 (P): CB 32.279 32.279 30.049 2.229 RESID 7 (H): N 120.118 120.118 116.013 4.105 RESID 7 (H): HA 5.088 5.088 4.283 0.805 RESID 7 (H): C 172.565 172.565 172.997 -0.432 RESID 7 (H): CA 53.536 53.536 55.967 -2.431 RESID 7 (H): CB 29.265 29.265 28.586 0.679 RESID 7 (H): H 8.523 8.523 8.208 0.315 RESID 8 (P): HA 4.627 4.627 4.497 0.130 RESID 8 (P): C 177.434 177.434 176.266 1.168 RESID 8 (P): CA 63.535 63.535 62.998 0.536 RESID 8 (P): CB 32.395 32.395 32.483 -0.089 RESID 9 (G): N 110.202 110.202 110.627 -0.425 RESID 9 (G): C 172.999 172.999 173.244 -0.245 RESID 9 (G): CA 45.270 45.270 44.756 0.514 RESID 9 (G): H 8.652 8.652 8.601 0.051 RESID 10 (R): N 120.708 120.708 120.281 0.427 RESID 10 (R): HA 4.951 4.951 4.557 0.394 RESID 10 (R): C 175.187 175.187 174.152 1.035 RESID 10 (R): CA 55.524 55.524 55.458 0.066 RESID 10 (R): CB 33.121 33.121 30.059 3.062 RESID 10 (R): H 8.320 8.320 8.008 0.312 RESID 11 (Y): N 120.662 120.662 122.872 -2.210 RESID 11 (Y): HA 5.420 5.420 5.718 -0.298 RESID 11 (Y): C 173.769 173.769 173.982 -0.213 RESID 11 (Y): CA 56.744 56.744 55.933 0.811 RESID 11 (Y): CB 43.133 43.133 43.037 0.096 RESID 11 (Y): H 8.662 8.662 9.038 -0.376 RESID 12 (F): N 121.892 121.892 122.452 -0.560 RESID 12 (F): HA 4.932 4.932 5.059 -0.127 RESID 12 (F): C 173.732 173.732 173.825 -0.093 RESID 12 (F): CA 56.909 56.909 56.421 0.488 RESID 12 (F): CB 44.139 44.139 42.454 1.685 RESID 12 (F): H 9.458 9.458 9.122 0.336 RESID 13 (C): N 127.548 127.548 128.696 -1.148 RESID 13 (C): HA 4.932 4.932 5.568 -0.636 RESID 13 (C): C 176.293 176.293 175.506 0.787 RESID 13 (C): CA 57.571 57.571 55.439 2.132 RESID 13 (C): CB 31.319 31.319 28.020 3.299 RESID 13 (C): H 7.847 7.847 8.425 -0.578 RESID 14 (H): N 126.180 126.180 123.623 2.557 RESID 14 (H): HA 4.370 4.370 4.422 -0.052 RESID 14 (H): C 176.544 176.544 175.638 0.906 RESID 14 (H): CA 59.643 59.643 57.821 1.823 RESID 14 (H): CB 33.200 33.200 29.255 3.945 RESID 14 (H): H 9.230 9.230 8.969 0.261 RESID 15 (C): N 123.256 123.256 118.780 4.476 RESID 15 (C): HA 4.338 4.338 3.944 0.394 RESID 15 (C): C 176.772 176.772 175.866 0.906 RESID 15 (C): CA 61.739 61.739 60.224 1.515 RESID 15 (C): CB 28.384 28.384 27.470 0.914 RESID 15 (C): H 8.998 8.998 7.515 1.483 RESID 16 (C): N 124.783 124.783 118.621 6.162 RESID 16 (C): HA 4.028 4.028 4.378 -0.350 RESID 16 (C): C 175.419 175.419 174.830 0.589 RESID 16 (C): CA 62.136 62.136 59.823 2.313 RESID 16 (C): CB 31.117 31.117 27.647 3.470 RESID 16 (C): H 9.696 9.696 7.727 1.969 RESID 17 (S): N 114.378 114.378 112.688 1.690 RESID 17 (S): HA 3.846 3.846 3.952 -0.106 RESID 17 (S): C 173.950 173.950 173.119 0.831 RESID 17 (S): CA 58.872 58.872 59.740 -0.868 RESID 17 (S): CB 61.833 61.833 61.126 0.707 RESID 17 (S): H 8.038 8.038 7.989 0.049 RESID 18 (V): N 111.467 111.467 117.855 -6.388 RESID 18 (V): HA 4.695 4.695 4.482 0.213 RESID 18 (V): C 173.907 173.907 174.644 -0.737 RESID 18 (V): CA 58.941 58.941 59.973 -1.032 RESID 18 (V): CB 36.829 36.829 36.239 0.590 RESID 18 (V): H 6.545 6.545 6.934 -0.389 RESID 19 (E): N 122.406 122.406 124.872 -2.466 RESID 19 (E): HA 5.301 5.301 4.824 0.477 RESID 19 (E): C 176.576 176.576 175.900 0.676 RESID 19 (E): CA 56.506 56.506 57.020 -0.514 RESID 19 (E): CB 30.540 30.540 31.030 -0.490 RESID 19 (E): H 8.336 8.336 8.725 -0.388 RESID 20 (I): N 117.814 117.814 118.892 -1.078 RESID 20 (I): HA 4.852 4.852 4.795 0.057 RESID 20 (I): C 175.365 175.365 173.911 1.454 RESID 20 (I): CA 58.848 58.848 59.546 -0.698 RESID 20 (I): CB 44.635 44.635 42.165 2.470 RESID 20 (I): H 8.611 8.611 9.241 -0.630 RESID 21 (V): N 124.372 124.372 121.548 2.824 RESID 21 (V): HA 4.720 4.720 4.585 0.135 RESID 21 (V): C 174.800 174.800 174.401 0.399 RESID 21 (V): CA 59.430 59.430 58.548 0.881 RESID 21 (V): CB 32.452 32.452 32.499 -0.047 RESID 21 (V): H 8.163 8.163 8.422 -0.259 RESID 22 (P): HA 4.326 4.326 4.631 -0.305 RESID 22 (P): C 175.375 175.375 176.441 -1.066 RESID 22 (P): CA 62.349 62.349 62.170 0.179 RESID 22 (P): CB 32.405 32.405 32.740 -0.335 RESID 23 (R): N 119.474 119.474 119.351 0.123 RESID 23 (R): HA 4.423 4.423 4.548 -0.125 RESID 23 (R): C 175.517 175.517 177.352 -1.835 RESID 23 (R): CA 55.929 55.929 55.011 0.918 RESID 23 (R): CB 30.470 30.470 29.757 0.713 RESID 23 (R): H 8.559 8.559 7.941 0.618 RESID 24 (L): N 127.793 127.793 122.049 5.744 RESID 24 (L): HA 4.215 4.215 3.595 0.620 RESID 24 (L): C 175.538 175.538 176.489 -0.951 RESID 24 (L): CA 52.858 52.858 59.014 -6.155 RESID 24 (L): CB 41.471 41.471 38.912 2.559 RESID 24 (L): H 8.417 8.417 8.471 -0.054 RESID 25 (P): HA 4.266 4.266 4.072 0.194 RESID 25 (P): C 175.656 175.656 176.954 -1.298 RESID 25 (P): CA 63.683 63.683 65.074 -1.391 RESID 25 (P): CB 34.226 34.226 31.579 2.647 RESID 26 (D): N 121.550 121.550 114.155 7.395 RESID 26 (D): HA 4.533 4.533 4.691 -0.158 RESID 26 (D): C 176.117 176.117 174.914 1.203 RESID 26 (D): CA 56.318 56.318 54.102 2.216 RESID 26 (D): CB 40.804 40.804 42.521 -1.717 RESID 26 (D): H 8.620 8.620 7.817 0.803 RESID 27 (Y): N 114.752 114.752 115.687 -0.935 RESID 27 (Y): HA 3.341 3.341 4.108 -0.767 RESID 27 (Y): C 173.721 173.721 174.154 -0.433 RESID 27 (Y): CA 60.614 60.614 58.065 2.549 RESID 27 (Y): CB 34.602 34.602 35.631 -1.029 RESID 27 (Y): H 8.368 8.368 7.162 1.206 RESID 28 (I): N 114.886 114.886 113.648 1.238 RESID 28 (I): HA 4.699 4.699 4.414 0.285 RESID 28 (I): C 174.763 174.763 174.764 -0.001 RESID 28 (I): CA 57.332 57.332 59.458 -2.126 RESID 28 (I): CB 41.965 41.965 39.562 2.404 RESID 28 (I): H 6.980 6.980 7.297 -0.317 RESID 29 (C): N 128.629 128.629 120.804 7.825 RESID 29 (C): HA 4.577 4.577 4.888 -0.311 RESID 29 (C): C 175.581 175.581 174.685 0.896 RESID 29 (C): CA 55.941 55.941 55.393 0.548 RESID 29 (C): CB 32.907 32.907 29.135 3.772 RESID 29 (C): H 8.652 8.652 8.406 0.246 RESID 30 (P): HA 4.491 4.491 4.428 0.063 RESID 30 (P): C 176.593 176.593 177.568 -0.975 RESID 30 (P): CA 64.074 64.074 64.290 -0.216 RESID 30 (P): CB 32.409 32.409 32.437 -0.028 RESID 31 (R): N 124.318 124.318 117.719 6.599 RESID 31 (R): HA 4.415 4.415 4.219 0.196 RESID 31 (R): C 177.409 177.409 177.424 -0.015 RESID 31 (R): CA 58.509 58.509 58.068 0.441 RESID 31 (R): CB 31.642 31.642 30.556 1.086 RESID 31 (R): H 9.638 9.638 7.950 1.688 RESID 32 (C): N 118.584 118.584 111.337 7.247 RESID 32 (C): HA 4.852 4.852 4.857 -0.005 RESID 32 (C): C 176.332 176.332 174.067 2.265 RESID 32 (C): CA 58.567 58.567 57.033 1.534 RESID 32 (C): CB 32.641 32.641 29.743 2.898 RESID 32 (C): H 8.313 8.313 7.659 0.654 RESID 33 (E): N 119.064 119.064 120.223 -1.159 RESID 33 (E): HA 4.253 4.253 4.035 0.218 RESID 33 (E): C 174.816 174.816 175.258 -0.442 RESID 33 (E): CA 57.889 57.889 57.517 0.372 RESID 33 (E): CB 26.776 26.776 28.364 -1.588 RESID 33 (E): H 8.006 8.006 8.544 -0.538 RESID 34 (S): N 117.186 117.186 114.103 3.083 RESID 34 (S): HA 5.094 5.094 4.660 0.434 RESID 34 (S): C 174.178 174.178 174.671 -0.493 RESID 34 (S): CA 58.007 58.007 57.340 0.667 RESID 34 (S): CB 66.113 66.113 64.471 1.642 RESID 34 (S): H 8.596 8.596 7.579 1.017 RESID 35 (G): N 107.077 107.077 109.664 -2.587 RESID 35 (G): C 176.050 176.050 173.597 2.453 RESID 35 (G): CA 44.802 44.802 44.700 0.102 RESID 35 (G): H 8.626 8.626 8.570 0.056 RESID 36 (F): N 123.617 123.617 121.392 2.225 RESID 36 (F): HA 4.141 4.141 4.794 -0.653 RESID 36 (F): C 174.679 174.679 174.633 0.046 RESID 36 (F): CA 57.258 57.258 56.709 0.549 RESID 36 (F): CB 37.714 37.714 38.662 -0.948 RESID 36 (F): H 8.276 8.276 7.739 0.537 RESID 37 (I): N 115.140 115.140 114.118 1.022 RESID 37 (I): HA 5.912 5.912 5.228 0.684 RESID 37 (I): C 174.123 174.123 175.254 -1.131 RESID 37 (I): CA 57.928 57.928 58.992 -1.064 RESID 37 (I): CB 41.343 41.343 40.962 0.381 RESID 37 (I): H 7.726 7.726 7.808 -0.082 RESID 38 (E): N 121.115 121.115 125.084 -3.969 RESID 38 (E): HA 5.002 5.002 4.719 0.283 RESID 38 (E): C 174.103 174.103 174.366 -0.263 RESID 38 (E): CA 54.517 54.517 53.980 0.537 RESID 38 (E): CB 35.512 35.512 32.501 3.011 RESID 38 (E): H 9.056 9.056 9.076 -0.020 RESID 39 (E): N 128.638 128.638 122.873 5.765 RESID 39 (E): HA 3.749 3.749 3.851 -0.102 RESID 39 (E): C 175.154 175.154 175.827 -0.673 RESID 39 (E): CA 56.707 56.707 55.209 1.498 RESID 39 (E): CB 30.099 30.099 30.236 -0.137 RESID 39 (E): H 9.279 9.279 8.475 0.804 N HA C CA CB H RESID 1 (M): 3.121 0.396 1.515 0.125 0.865 0.377 RESID 2 (A): 0.852 -0.165 0.614 1.075 -1.384 0.323 RESID 3 (E): -5.485 -0.019 -0.018 0.665 1.946 -0.681 RESID 4 (A): 0.167 0.102 -0.446 -0.509 0.209 0.407 RESID 5 (S): 2.378 0.261 -0.800 1.283 -0.496 0.498 RESID 6 (P): ----- 0.146 0.626 0.560 2.229 ----- RESID 7 (H): 4.105 0.805 -0.432 -2.431 0.679 0.315 RESID 8 (P): ----- 0.130 1.168 0.536 -0.089 ----- RESID 9 (G): -0.425 ----- -0.245 0.514 ----- 0.051 RESID 10 (R): 0.427 0.394 1.035 0.066 3.062 0.312 RESID 11 (Y): -2.210 -0.298 -0.213 0.811 0.096 -0.376 RESID 12 (F): -0.560 -0.127 -0.093 0.488 1.685 0.336 RESID 13 (C): -1.148 -0.636 0.787 2.132 3.299 -0.578 RESID 14 (H): 2.557 -0.052 0.906 1.823 3.945 0.261 RESID 15 (C): 4.476 0.394 0.906 1.515 0.914 1.483 RESID 16 (C): 6.162 -0.350 0.589 2.313 3.470 1.969 RESID 17 (S): 1.690 -0.106 0.831 -0.868 0.707 0.049 RESID 18 (V): -6.388 0.213 -0.737 -1.032 0.590 -0.389 RESID 19 (E): -2.466 0.477 0.676 -0.514 -0.490 -0.388 RESID 20 (I): -1.078 0.057 1.454 -0.698 2.470 -0.630 RESID 21 (V): 2.824 0.135 0.399 0.881 -0.047 -0.259 RESID 22 (P): ----- -0.305 -1.066 0.179 -0.335 ----- RESID 23 (R): 0.123 -0.125 -1.835 0.918 0.713 0.618 RESID 24 (L): 5.744 0.620 -0.951 -6.155 2.559 -0.054 RESID 25 (P): ----- 0.194 -1.298 -1.391 2.647 ----- RESID 26 (D): 7.395 -0.158 1.203 2.216 -1.717 0.803 RESID 27 (Y): -0.935 -0.767 -0.433 2.549 -1.029 1.206 RESID 28 (I): 1.238 0.285 -0.001 -2.126 2.404 -0.317 RESID 29 (C): 7.825 -0.311 0.896 0.548 3.772 0.246 RESID 30 (P): ----- 0.063 -0.975 -0.216 -0.028 ----- RESID 31 (R): 6.599 0.196 -0.015 0.441 1.086 1.688 RESID 32 (C): 7.247 -0.005 2.265 1.534 2.898 0.654 RESID 33 (E): -1.159 0.218 -0.442 0.372 -1.588 -0.538 RESID 34 (S): 3.083 0.434 -0.493 0.667 1.642 1.017 RESID 35 (G): -2.587 ----- 2.453 0.102 ----- 0.056 RESID 36 (F): 2.225 -0.653 0.046 0.549 -0.948 0.537 RESID 37 (I): 1.022 0.684 -1.131 -1.064 0.381 -0.082 RESID 38 (E): -3.969 0.283 -0.263 0.537 3.011 -0.020 RESID 39 (E): 5.765 -0.102 -0.673 1.498 -0.137 0.804 DATA CS_STAT_INFO N RMS: 3.886 ppm Count: 34 Average Difference: -1.430 +/- 3.667 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 42 Average Difference: -0.045 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 40 Average Difference: -0.148 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 1.534 ppm Count: 40 Average Difference: -0.250 +/- 1.533 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 38 Average Difference: -1.032 +/- 1.591 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 34 Average Difference: -0.285 +/- 0.657 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.551 0.083 RESID 0 (S): C 174.736 174.736 173.819 0.917 RESID 0 (S): CA 58.487 58.487 58.233 0.254 RESID 0 (S): CB 64.077 64.077 63.944 0.133 RESID 1 (M): N 123.111 123.111 123.399 -0.288 RESID 1 (M): HA 4.615 4.615 4.546 0.069 RESID 1 (M): C 176.160 176.160 174.947 1.213 RESID 1 (M): CA 55.819 55.819 56.256 -0.437 RESID 1 (M): CB 32.881 32.881 34.155 -1.274 RESID 1 (M): H 8.610 8.610 8.499 0.111 RESID 2 (A): N 125.727 125.727 124.501 1.226 RESID 2 (A): HA 4.415 4.415 4.296 0.119 RESID 2 (A): C 177.793 177.793 177.249 0.544 RESID 2 (A): CA 52.835 52.835 52.937 -0.102 RESID 2 (A): CB 19.350 19.350 18.136 1.214 RESID 2 (A): H 8.361 8.361 8.312 0.049 RESID 3 (E): N 120.728 120.728 119.186 1.542 RESID 3 (E): HA 4.368 4.368 3.983 0.385 RESID 3 (E): C 176.197 176.197 175.487 0.710 RESID 3 (E): CA 56.407 56.407 57.338 -0.931 RESID 3 (E): CB 30.586 30.586 28.024 2.562 RESID 3 (E): H 8.301 8.301 8.796 -0.495 RESID 4 (A): N 125.711 125.711 121.606 4.105 RESID 4 (A): HA 4.461 4.461 4.433 0.028 RESID 4 (A): C 177.520 177.520 175.879 1.641 RESID 4 (A): CA 52.439 52.439 51.656 0.783 RESID 4 (A): CB 19.551 19.551 19.904 -0.353 RESID 4 (A): H 8.311 8.311 7.492 0.819 RESID 5 (S): N 117.113 117.113 118.025 -0.912 RESID 5 (S): HA 4.848 4.848 4.541 0.307 RESID 5 (S): C 172.647 172.647 174.327 -1.680 RESID 5 (S): CA 56.392 56.392 56.248 0.144 RESID 5 (S): CB 63.475 63.475 63.206 0.269 RESID 5 (S): H 8.285 8.285 8.367 -0.082 RESID 6 (P): HA 4.534 4.534 4.221 0.313 RESID 6 (P): C 176.521 176.521 175.451 1.070 RESID 6 (P): CA 63.367 63.367 64.046 -0.680 RESID 6 (P): CB 32.279 32.279 31.933 0.346 RESID 7 (H): N 120.118 120.118 115.163 4.955 RESID 7 (H): HA 5.088 5.088 4.888 0.200 RESID 7 (H): C 172.565 172.565 173.952 -1.387 RESID 7 (H): CA 53.536 53.536 53.604 -0.068 RESID 7 (H): CB 29.265 29.265 31.646 -2.381 RESID 7 (H): H 8.523 8.523 7.698 0.825 RESID 8 (P): HA 4.627 4.627 4.568 0.059 RESID 8 (P): C 177.434 177.434 176.521 0.913 RESID 8 (P): CA 63.535 63.535 62.970 0.565 RESID 8 (P): CB 32.395 32.395 30.984 1.411 RESID 9 (G): N 110.202 110.202 110.812 -0.610 RESID 9 (G): C 172.999 172.999 173.284 -0.285 RESID 9 (G): CA 45.270 45.270 44.273 0.997 RESID 9 (G): H 8.652 8.652 7.855 0.797 RESID 10 (R): N 120.708 120.708 124.746 -4.038 RESID 10 (R): HA 4.951 4.951 4.574 0.377 RESID 10 (R): C 175.187 175.187 174.956 0.231 RESID 10 (R): CA 55.524 55.524 54.869 0.655 RESID 10 (R): CB 33.121 33.121 29.002 4.119 RESID 10 (R): H 8.320 8.320 7.648 0.672 RESID 11 (Y): N 120.662 120.662 124.401 -3.739 RESID 11 (Y): HA 5.420 5.420 5.324 0.096 RESID 11 (Y): C 173.769 173.769 174.723 -0.954 RESID 11 (Y): CA 56.744 56.744 56.244 0.500 RESID 11 (Y): CB 43.133 43.133 42.905 0.228 RESID 11 (Y): H 8.662 8.662 9.238 -0.576 RESID 12 (F): N 121.892 121.892 121.046 0.846 RESID 12 (F): HA 4.932 4.932 5.034 -0.102 RESID 12 (F): C 173.732 173.732 173.724 0.008 RESID 12 (F): CA 56.909 56.909 56.814 0.095 RESID 12 (F): CB 44.139 44.139 42.534 1.605 RESID 12 (F): H 9.458 9.458 9.129 0.329 RESID 13 (C): N 127.548 127.548 128.955 -1.407 RESID 13 (C): HA 4.932 4.932 5.522 -0.590 RESID 13 (C): C 176.293 176.293 175.306 0.987 RESID 13 (C): CA 57.571 57.571 55.505 2.066 RESID 13 (C): CB 31.319 31.319 27.929 3.390 RESID 13 (C): H 7.847 7.847 8.274 -0.427 RESID 14 (H): N 126.180 126.180 123.753 2.427 RESID 14 (H): HA 4.370 4.370 4.421 -0.051 RESID 14 (H): C 176.544 176.544 175.658 0.886 RESID 14 (H): CA 59.643 59.643 57.722 1.921 RESID 14 (H): CB 33.200 33.200 29.341 3.859 RESID 14 (H): H 9.230 9.230 8.984 0.246 RESID 15 (C): N 123.256 123.256 118.519 4.737 RESID 15 (C): HA 4.338 4.338 4.003 0.336 RESID 15 (C): C 176.772 176.772 175.697 1.075 RESID 15 (C): CA 61.739 61.739 59.954 1.785 RESID 15 (C): CB 28.384 28.384 27.112 1.272 RESID 15 (C): H 8.998 8.998 7.695 1.303 RESID 16 (C): N 124.783 124.783 118.623 6.160 RESID 16 (C): HA 4.028 4.028 4.375 -0.347 RESID 16 (C): C 175.419 175.419 174.817 0.602 RESID 16 (C): CA 62.136 62.136 59.132 3.004 RESID 16 (C): CB 31.117 31.117 28.162 2.955 RESID 16 (C): H 9.696 9.696 7.604 2.092 RESID 17 (S): N 114.378 114.378 113.284 1.094 RESID 17 (S): HA 3.846 3.846 3.974 -0.128 RESID 17 (S): C 173.950 173.950 173.235 0.715 RESID 17 (S): CA 58.872 58.872 59.643 -0.771 RESID 17 (S): CB 61.833 61.833 61.610 0.223 RESID 17 (S): H 8.038 8.038 8.079 -0.041 RESID 18 (V): N 111.467 111.467 117.914 -6.447 RESID 18 (V): HA 4.695 4.695 4.505 0.190 RESID 18 (V): C 173.907 173.907 174.800 -0.893 RESID 18 (V): CA 58.941 58.941 59.947 -1.006 RESID 18 (V): CB 36.829 36.829 36.149 0.680 RESID 18 (V): H 6.545 6.545 6.934 -0.389 RESID 19 (E): N 122.406 122.406 125.035 -2.629 RESID 19 (E): HA 5.301 5.301 4.792 0.509 RESID 19 (E): C 176.576 176.576 175.998 0.578 RESID 19 (E): CA 56.506 56.506 57.377 -0.871 RESID 19 (E): CB 30.540 30.540 30.775 -0.235 RESID 19 (E): H 8.336 8.336 8.767 -0.431 RESID 20 (I): N 117.814 117.814 118.716 -0.902 RESID 20 (I): HA 4.852 4.852 4.739 0.113 RESID 20 (I): C 175.365 175.365 174.092 1.273 RESID 20 (I): CA 58.848 58.848 59.575 -0.727 RESID 20 (I): CB 44.635 44.635 41.913 2.722 RESID 20 (I): H 8.611 8.611 8.747 -0.136 RESID 21 (V): N 124.372 124.372 121.125 3.247 RESID 21 (V): HA 4.720 4.720 4.935 -0.215 RESID 21 (V): C 174.800 174.800 174.603 0.197 RESID 21 (V): CA 59.430 59.430 58.761 0.669 RESID 21 (V): CB 32.452 32.452 31.418 1.034 RESID 21 (V): H 8.163 8.163 8.373 -0.210 RESID 22 (P): HA 4.326 4.326 4.405 -0.079 RESID 22 (P): C 175.375 175.375 176.481 -1.106 RESID 22 (P): CA 62.349 62.349 62.654 -0.305 RESID 22 (P): CB 32.405 32.405 32.342 0.063 RESID 23 (R): N 119.474 119.474 119.673 -0.199 RESID 23 (R): HA 4.423 4.423 4.436 -0.013 RESID 23 (R): C 175.517 175.517 177.315 -1.798 RESID 23 (R): CA 55.929 55.929 54.341 1.588 RESID 23 (R): CB 30.470 30.470 29.761 0.709 RESID 23 (R): H 8.559 8.559 8.073 0.486 RESID 24 (L): N 127.793 127.793 121.511 6.282 RESID 24 (L): HA 4.215 4.215 3.335 0.880 RESID 24 (L): C 175.538 175.538 175.857 -0.319 RESID 24 (L): CA 52.858 52.858 58.507 -5.649 RESID 24 (L): CB 41.471 41.471 38.647 2.824 RESID 24 (L): H 8.417 8.417 8.377 0.040 RESID 25 (P): HA 4.266 4.266 4.075 0.191 RESID 25 (P): C 175.656 175.656 177.272 -1.616 RESID 25 (P): CA 63.683 63.683 64.758 -1.075 RESID 25 (P): CB 34.226 34.226 31.670 2.556 RESID 26 (D): N 121.550 121.550 114.049 7.501 RESID 26 (D): HA 4.533 4.533 4.768 -0.235 RESID 26 (D): C 176.117 176.117 175.260 0.857 RESID 26 (D): CA 56.318 56.318 54.340 1.978 RESID 26 (D): CB 40.804 40.804 43.487 -2.683 RESID 26 (D): H 8.620 8.620 7.992 0.628 RESID 27 (Y): N 114.752 114.752 117.442 -2.690 RESID 27 (Y): HA 3.341 3.341 4.071 -0.730 RESID 27 (Y): C 173.721 173.721 173.979 -0.258 RESID 27 (Y): CA 60.614 60.614 58.487 2.127 RESID 27 (Y): CB 34.602 34.602 35.893 -1.291 RESID 27 (Y): H 8.368 8.368 7.229 1.139 RESID 28 (I): N 114.886 114.886 113.435 1.451 RESID 28 (I): HA 4.699 4.699 4.471 0.228 RESID 28 (I): C 174.763 174.763 174.759 0.004 RESID 28 (I): CA 57.332 57.332 59.048 -1.716 RESID 28 (I): CB 41.965 41.965 40.255 1.710 RESID 28 (I): H 6.980 6.980 7.160 -0.180 RESID 29 (C): N 128.629 128.629 120.761 7.868 RESID 29 (C): HA 4.577 4.577 4.877 -0.300 RESID 29 (C): C 175.581 175.581 174.713 0.868 RESID 29 (C): CA 55.941 55.941 55.396 0.545 RESID 29 (C): CB 32.907 32.907 29.085 3.822 RESID 29 (C): H 8.652 8.652 8.434 0.218 RESID 30 (P): HA 4.491 4.491 4.455 0.036 RESID 30 (P): C 176.593 176.593 177.528 -0.935 RESID 30 (P): CA 64.074 64.074 64.196 -0.122 RESID 30 (P): CB 32.409 32.409 32.223 0.186 RESID 31 (R): N 124.318 124.318 118.291 6.027 RESID 31 (R): HA 4.415 4.415 4.308 0.107 RESID 31 (R): C 177.409 177.409 176.496 0.913 RESID 31 (R): CA 58.509 58.509 57.535 0.974 RESID 31 (R): CB 31.642 31.642 30.762 0.880 RESID 31 (R): H 9.638 9.638 7.718 1.920 RESID 32 (C): N 118.584 118.584 111.722 6.862 RESID 32 (C): HA 4.852 4.852 4.680 0.172 RESID 32 (C): C 176.332 176.332 173.937 2.395 RESID 32 (C): CA 58.567 58.567 57.828 0.739 RESID 32 (C): CB 32.641 32.641 28.593 4.048 RESID 32 (C): H 8.313 8.313 7.314 0.999 RESID 33 (E): N 119.064 119.064 120.152 -1.088 RESID 33 (E): HA 4.253 4.253 4.040 0.213 RESID 33 (E): C 174.816 174.816 174.769 0.047 RESID 33 (E): CA 57.889 57.889 57.517 0.372 RESID 33 (E): CB 26.776 26.776 28.677 -1.901 RESID 33 (E): H 8.006 8.006 8.493 -0.487 RESID 34 (S): N 117.186 117.186 114.573 2.613 RESID 34 (S): HA 5.094 5.094 4.729 0.365 RESID 34 (S): C 174.178 174.178 175.320 -1.142 RESID 34 (S): CA 58.007 58.007 57.952 0.055 RESID 34 (S): CB 66.113 66.113 64.418 1.696 RESID 34 (S): H 8.596 8.596 7.445 1.151 RESID 35 (G): N 107.077 107.077 111.417 -4.340 RESID 35 (G): C 176.050 176.050 174.435 1.615 RESID 35 (G): CA 44.802 44.802 45.277 -0.475 RESID 35 (G): H 8.626 8.626 8.977 -0.351 RESID 36 (F): N 123.617 123.617 123.529 0.088 RESID 36 (F): HA 4.141 4.141 4.658 -0.517 RESID 36 (F): C 174.679 174.679 174.097 0.582 RESID 36 (F): CA 57.258 57.258 57.256 0.002 RESID 36 (F): CB 37.714 37.714 37.353 0.361 RESID 36 (F): H 8.276 8.276 7.586 0.690 RESID 37 (I): N 115.140 115.140 115.042 0.098 RESID 37 (I): HA 5.912 5.912 5.166 0.746 RESID 37 (I): C 174.123 174.123 175.130 -1.007 RESID 37 (I): CA 57.928 57.928 59.166 -1.238 RESID 37 (I): CB 41.343 41.343 41.030 0.313 RESID 37 (I): H 7.726 7.726 7.580 0.146 RESID 38 (E): N 121.115 121.115 124.474 -3.359 RESID 38 (E): HA 5.002 5.002 4.700 0.302 RESID 38 (E): C 174.103 174.103 175.016 -0.913 RESID 38 (E): CA 54.517 54.517 53.985 0.532 RESID 38 (E): CB 35.512 35.512 33.130 2.382 RESID 38 (E): H 9.056 9.056 8.705 0.351 RESID 39 (E): N 128.638 128.638 124.210 4.428 RESID 39 (E): HA 3.749 3.749 3.531 0.218 RESID 39 (E): C 175.154 175.154 175.711 -0.557 RESID 39 (E): CA 56.707 56.707 55.984 0.723 RESID 39 (E): CB 30.099 30.099 29.956 0.144 RESID 39 (E): H 9.279 9.279 8.483 0.796 N HA C CA CB H RESID 1 (M): -0.288 0.069 1.213 -0.437 -1.274 0.111 RESID 2 (A): 1.226 0.119 0.544 -0.102 1.214 0.049 RESID 3 (E): 1.542 0.385 0.710 -0.931 2.562 -0.495 RESID 4 (A): 4.105 0.028 1.641 0.783 -0.353 0.819 RESID 5 (S): -0.912 0.307 -1.680 0.144 0.269 -0.082 RESID 6 (P): ----- 0.313 1.070 -0.680 0.346 ----- RESID 7 (H): 4.955 0.200 -1.387 -0.068 -2.381 0.825 RESID 8 (P): ----- 0.059 0.913 0.565 1.411 ----- RESID 9 (G): -0.610 ----- -0.285 0.997 ----- 0.797 RESID 10 (R): -4.038 0.377 0.231 0.655 4.119 0.672 RESID 11 (Y): -3.739 0.096 -0.954 0.500 0.228 -0.576 RESID 12 (F): 0.846 -0.102 0.008 0.095 1.605 0.329 RESID 13 (C): -1.407 -0.590 0.987 2.066 3.390 -0.427 RESID 14 (H): 2.427 -0.051 0.886 1.921 3.859 0.246 RESID 15 (C): 4.737 0.336 1.075 1.785 1.272 1.303 RESID 16 (C): 6.160 -0.347 0.602 3.004 2.955 2.092 RESID 17 (S): 1.094 -0.128 0.715 -0.771 0.223 -0.041 RESID 18 (V): -6.447 0.190 -0.893 -1.006 0.680 -0.389 RESID 19 (E): -2.629 0.509 0.578 -0.871 -0.235 -0.431 RESID 20 (I): -0.902 0.113 1.273 -0.727 2.722 -0.136 RESID 21 (V): 3.247 -0.215 0.197 0.669 1.034 -0.210 RESID 22 (P): ----- -0.079 -1.106 -0.305 0.063 ----- RESID 23 (R): -0.199 -0.013 -1.798 1.588 0.709 0.486 RESID 24 (L): 6.282 0.880 -0.319 -5.649 2.824 0.040 RESID 25 (P): ----- 0.191 -1.616 -1.075 2.556 ----- RESID 26 (D): 7.501 -0.235 0.857 1.978 -2.683 0.628 RESID 27 (Y): -2.690 -0.730 -0.258 2.127 -1.291 1.139 RESID 28 (I): 1.451 0.228 0.004 -1.716 1.710 -0.180 RESID 29 (C): 7.868 -0.300 0.868 0.545 3.822 0.218 RESID 30 (P): ----- 0.036 -0.935 -0.122 0.186 ----- RESID 31 (R): 6.027 0.107 0.913 0.974 0.880 1.920 RESID 32 (C): 6.862 0.172 2.395 0.739 4.048 0.999 RESID 33 (E): -1.088 0.213 0.047 0.372 -1.901 -0.487 RESID 34 (S): 2.613 0.365 -1.142 0.055 1.696 1.151 RESID 35 (G): -4.340 ----- 1.615 -0.475 ----- -0.351 RESID 36 (F): 0.088 -0.517 0.582 0.002 0.361 0.690 RESID 37 (I): 0.098 0.746 -1.007 -1.238 0.313 0.146 RESID 38 (E): -3.359 0.302 -0.913 0.532 2.382 0.351 RESID 39 (E): 4.428 0.218 -0.557 0.723 0.144 0.796 DATA CS_STAT_INFO N RMS: 3.892 ppm Count: 34 Average Difference: -1.203 +/- 3.757 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 42 Average Difference: -0.065 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 40 Average Difference: -0.150 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.408 ppm Count: 40 Average Difference: -0.172 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 2.013 ppm Count: 38 Average Difference: -1.042 +/- 1.746 ppm DATA CS_STAT_INFO HN RMS: 0.757 ppm Count: 34 Average Difference: -0.353 +/- 0.680 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.650 -0.016 RESID 0 (S): C 174.736 174.736 174.649 0.087 RESID 0 (S): CA 58.487 58.487 58.577 -0.090 RESID 0 (S): CB 64.077 64.077 63.003 1.074 RESID 1 (M): N 123.111 123.111 119.725 3.386 RESID 1 (M): HA 4.615 4.615 4.618 -0.003 RESID 1 (M): C 176.160 176.160 175.030 1.130 RESID 1 (M): CA 55.819 55.819 55.347 0.471 RESID 1 (M): CB 32.881 32.881 33.544 -0.663 RESID 1 (M): H 8.610 8.610 8.525 0.085 RESID 2 (A): N 125.727 125.727 124.633 1.094 RESID 2 (A): HA 4.415 4.415 4.668 -0.253 RESID 2 (A): C 177.793 177.793 176.326 1.467 RESID 2 (A): CA 52.835 52.835 51.897 0.938 RESID 2 (A): CB 19.350 19.350 19.926 -0.576 RESID 2 (A): H 8.361 8.361 8.153 0.208 RESID 3 (E): N 120.728 120.728 123.495 -2.767 RESID 3 (E): HA 4.368 4.368 4.219 0.149 RESID 3 (E): C 176.197 176.197 176.885 -0.688 RESID 3 (E): CA 56.407 56.407 57.673 -1.266 RESID 3 (E): CB 30.586 30.586 29.290 1.296 RESID 3 (E): H 8.301 8.301 8.877 -0.576 RESID 4 (A): N 125.711 125.711 123.972 1.739 RESID 4 (A): HA 4.461 4.461 4.245 0.216 RESID 4 (A): C 177.520 177.520 177.842 -0.322 RESID 4 (A): CA 52.439 52.439 53.962 -1.523 RESID 4 (A): CB 19.551 19.551 18.725 0.826 RESID 4 (A): H 8.311 8.311 8.289 0.022 RESID 5 (S): N 117.113 117.113 111.623 5.490 RESID 5 (S): HA 4.848 4.848 4.887 -0.039 RESID 5 (S): C 172.647 172.647 172.427 0.220 RESID 5 (S): CA 56.392 56.392 56.256 0.136 RESID 5 (S): CB 63.475 63.475 63.367 0.108 RESID 5 (S): H 8.285 8.285 7.887 0.398 RESID 6 (P): HA 4.534 4.534 4.457 0.077 RESID 6 (P): C 176.521 176.521 177.592 -1.071 RESID 6 (P): CA 63.367 63.367 64.951 -1.584 RESID 6 (P): CB 32.279 32.279 32.063 0.216 RESID 7 (H): N 120.118 120.118 114.035 6.083 RESID 7 (H): HA 5.088 5.088 4.595 0.493 RESID 7 (H): C 172.565 172.565 175.591 -3.026 RESID 7 (H): CA 53.536 53.536 59.630 -6.093 RESID 7 (H): CB 29.265 29.265 28.197 1.068 RESID 7 (H): H 8.523 8.523 8.283 0.240 RESID 8 (P): HA 4.627 4.627 4.665 -0.038 RESID 8 (P): C 177.434 177.434 177.226 0.208 RESID 8 (P): CA 63.535 63.535 63.511 0.024 RESID 8 (P): CB 32.395 32.395 31.611 0.784 RESID 9 (G): N 110.202 110.202 107.709 2.493 RESID 9 (G): C 172.999 172.999 174.360 -1.361 RESID 9 (G): CA 45.270 45.270 44.629 0.641 RESID 9 (G): H 8.652 8.652 7.744 0.908 RESID 10 (R): N 120.708 120.708 123.439 -2.731 RESID 10 (R): HA 4.951 4.951 4.668 0.283 RESID 10 (R): C 175.187 175.187 174.783 0.404 RESID 10 (R): CA 55.524 55.524 55.969 -0.445 RESID 10 (R): CB 33.121 33.121 29.524 3.597 RESID 10 (R): H 8.320 8.320 7.453 0.867 RESID 11 (Y): N 120.662 120.662 122.738 -2.076 RESID 11 (Y): HA 5.420 5.420 5.711 -0.291 RESID 11 (Y): C 173.769 173.769 174.752 -0.983 RESID 11 (Y): CA 56.744 56.744 56.276 0.468 RESID 11 (Y): CB 43.133 43.133 43.503 -0.370 RESID 11 (Y): H 8.662 8.662 8.829 -0.167 RESID 12 (F): N 121.892 121.892 121.168 0.724 RESID 12 (F): HA 4.932 4.932 5.147 -0.215 RESID 12 (F): C 173.732 173.732 174.036 -0.304 RESID 12 (F): CA 56.909 56.909 56.294 0.615 RESID 12 (F): CB 44.139 44.139 42.618 1.521 RESID 12 (F): H 9.458 9.458 8.614 0.844 RESID 13 (C): N 127.548 127.548 127.114 0.434 RESID 13 (C): HA 4.932 4.932 5.270 -0.338 RESID 13 (C): C 176.293 176.293 175.591 0.702 RESID 13 (C): CA 57.571 57.571 55.459 2.112 RESID 13 (C): CB 31.319 31.319 26.578 4.741 RESID 13 (C): H 7.847 7.847 8.950 -1.103 RESID 14 (H): N 126.180 126.180 124.032 2.148 RESID 14 (H): HA 4.370 4.370 3.931 0.439 RESID 14 (H): C 176.544 176.544 176.731 -0.187 RESID 14 (H): CA 59.643 59.643 59.908 -0.265 RESID 14 (H): CB 33.200 33.200 29.612 3.588 RESID 14 (H): H 9.230 9.230 8.758 0.472 RESID 15 (C): N 123.256 123.256 117.962 5.294 RESID 15 (C): HA 4.338 4.338 4.026 0.312 RESID 15 (C): C 176.772 176.772 176.035 0.737 RESID 15 (C): CA 61.739 61.739 61.694 0.045 RESID 15 (C): CB 28.384 28.384 28.104 0.281 RESID 15 (C): H 8.998 8.998 8.476 0.522 RESID 16 (C): N 124.783 124.783 118.576 6.207 RESID 16 (C): HA 4.028 4.028 4.660 -0.632 RESID 16 (C): C 175.419 175.419 174.289 1.130 RESID 16 (C): CA 62.136 62.136 57.859 4.277 RESID 16 (C): CB 31.117 31.117 26.969 4.148 RESID 16 (C): H 9.696 9.696 8.131 1.565 RESID 17 (S): N 114.378 114.378 113.805 0.573 RESID 17 (S): HA 3.846 3.846 3.966 -0.120 RESID 17 (S): C 173.950 173.950 172.995 0.955 RESID 17 (S): CA 58.872 58.872 59.347 -0.475 RESID 17 (S): CB 61.833 61.833 60.667 1.166 RESID 17 (S): H 8.038 8.038 7.903 0.135 RESID 18 (V): N 111.467 111.467 118.994 -7.527 RESID 18 (V): HA 4.695 4.695 4.501 0.194 RESID 18 (V): C 173.907 173.907 174.390 -0.483 RESID 18 (V): CA 58.941 58.941 61.075 -2.134 RESID 18 (V): CB 36.829 36.829 36.175 0.654 RESID 18 (V): H 6.545 6.545 7.343 -0.798 RESID 19 (E): N 122.406 122.406 124.318 -1.912 RESID 19 (E): HA 5.301 5.301 4.933 0.368 RESID 19 (E): C 176.576 176.576 175.787 0.789 RESID 19 (E): CA 56.506 56.506 56.065 0.442 RESID 19 (E): CB 30.540 30.540 31.238 -0.698 RESID 19 (E): H 8.336 8.336 8.672 -0.336 RESID 20 (I): N 117.814 117.814 119.991 -2.177 RESID 20 (I): HA 4.852 4.852 4.678 0.174 RESID 20 (I): C 175.365 175.365 173.973 1.392 RESID 20 (I): CA 58.848 58.848 59.641 -0.793 RESID 20 (I): CB 44.635 44.635 42.233 2.402 RESID 20 (I): H 8.611 8.611 9.117 -0.506 RESID 21 (V): N 124.372 124.372 121.235 3.137 RESID 21 (V): HA 4.720 4.720 4.536 0.184 RESID 21 (V): C 174.800 174.800 174.358 0.442 RESID 21 (V): CA 59.430 59.430 58.704 0.726 RESID 21 (V): CB 32.452 32.452 31.655 0.797 RESID 21 (V): H 8.163 8.163 8.391 -0.228 RESID 22 (P): HA 4.326 4.326 4.437 -0.111 RESID 22 (P): C 175.375 175.375 176.248 -0.873 RESID 22 (P): CA 62.349 62.349 62.682 -0.333 RESID 22 (P): CB 32.405 32.405 32.476 -0.071 RESID 23 (R): N 119.474 119.474 120.297 -0.823 RESID 23 (R): HA 4.423 4.423 4.477 -0.054 RESID 23 (R): C 175.517 175.517 177.118 -1.601 RESID 23 (R): CA 55.929 55.929 54.672 1.257 RESID 23 (R): CB 30.470 30.470 30.239 0.230 RESID 23 (R): H 8.559 8.559 8.270 0.289 RESID 24 (L): N 127.793 127.793 121.793 6.000 RESID 24 (L): HA 4.215 4.215 3.311 0.904 RESID 24 (L): C 175.538 175.538 176.094 -0.556 RESID 24 (L): CA 52.858 52.858 58.455 -5.597 RESID 24 (L): CB 41.471 41.471 38.709 2.762 RESID 24 (L): H 8.417 8.417 8.424 -0.007 RESID 25 (P): HA 4.266 4.266 4.100 0.166 RESID 25 (P): C 175.656 175.656 177.261 -1.605 RESID 25 (P): CA 63.683 63.683 64.837 -1.153 RESID 25 (P): CB 34.226 34.226 31.694 2.532 RESID 26 (D): N 121.550 121.550 113.497 8.053 RESID 26 (D): HA 4.533 4.533 4.805 -0.272 RESID 26 (D): C 176.117 176.117 175.268 0.849 RESID 26 (D): CA 56.318 56.318 54.222 2.095 RESID 26 (D): CB 40.804 40.804 43.702 -2.898 RESID 26 (D): H 8.620 8.620 7.889 0.731 RESID 27 (Y): N 114.752 114.752 117.059 -2.307 RESID 27 (Y): HA 3.341 3.341 4.064 -0.723 RESID 27 (Y): C 173.721 173.721 174.473 -0.752 RESID 27 (Y): CA 60.614 60.614 58.847 1.767 RESID 27 (Y): CB 34.602 34.602 35.686 -1.084 RESID 27 (Y): H 8.368 8.368 7.327 1.041 RESID 28 (I): N 114.886 114.886 114.564 0.322 RESID 28 (I): HA 4.699 4.699 4.673 0.026 RESID 28 (I): C 174.763 174.763 175.891 -1.128 RESID 28 (I): CA 57.332 57.332 59.251 -1.919 RESID 28 (I): CB 41.965 41.965 39.884 2.081 RESID 28 (I): H 6.980 6.980 7.394 -0.414 RESID 29 (C): N 128.629 128.629 117.151 11.478 RESID 29 (C): HA 4.577 4.577 4.953 -0.376 RESID 29 (C): C 175.581 175.581 175.045 0.536 RESID 29 (C): CA 55.941 55.941 55.693 0.248 RESID 29 (C): CB 32.907 32.907 28.098 4.809 RESID 29 (C): H 8.652 8.652 8.562 0.090 RESID 30 (P): HA 4.491 4.491 4.465 0.026 RESID 30 (P): C 176.593 176.593 177.270 -0.677 RESID 30 (P): CA 64.074 64.074 64.715 -0.641 RESID 30 (P): CB 32.409 32.409 31.956 0.453 RESID 31 (R): N 124.318 124.318 117.103 7.215 RESID 31 (R): HA 4.415 4.415 4.268 0.147 RESID 31 (R): C 177.409 177.409 176.643 0.766 RESID 31 (R): CA 58.509 58.509 57.498 1.011 RESID 31 (R): CB 31.642 31.642 30.534 1.108 RESID 31 (R): H 9.638 9.638 8.466 1.172 RESID 32 (C): N 118.584 118.584 111.336 7.248 RESID 32 (C): HA 4.852 4.852 4.713 0.139 RESID 32 (C): C 176.332 176.332 173.563 2.769 RESID 32 (C): CA 58.567 58.567 57.020 1.547 RESID 32 (C): CB 32.641 32.641 28.556 4.085 RESID 32 (C): H 8.313 8.313 7.421 0.892 RESID 33 (E): N 119.064 119.064 121.505 -2.441 RESID 33 (E): HA 4.253 4.253 4.008 0.245 RESID 33 (E): C 174.816 174.816 175.013 -0.197 RESID 33 (E): CA 57.889 57.889 57.564 0.325 RESID 33 (E): CB 26.776 26.776 28.168 -1.391 RESID 33 (E): H 8.006 8.006 8.643 -0.637 RESID 34 (S): N 117.186 117.186 115.877 1.309 RESID 34 (S): HA 5.094 5.094 4.710 0.384 RESID 34 (S): C 174.178 174.178 174.658 -0.480 RESID 34 (S): CA 58.007 58.007 57.205 0.802 RESID 34 (S): CB 66.113 66.113 64.933 1.180 RESID 34 (S): H 8.596 8.596 8.071 0.525 RESID 35 (G): N 107.077 107.077 109.095 -2.018 RESID 35 (G): C 176.050 176.050 173.876 2.174 RESID 35 (G): CA 44.802 44.802 45.089 -0.287 RESID 35 (G): H 8.626 8.626 8.833 -0.207 RESID 36 (F): N 123.617 123.617 122.138 1.479 RESID 36 (F): HA 4.141 4.141 4.732 -0.591 RESID 36 (F): C 174.679 174.679 174.312 0.367 RESID 36 (F): CA 57.258 57.258 56.161 1.097 RESID 36 (F): CB 37.714 37.714 39.161 -1.447 RESID 36 (F): H 8.276 8.276 7.502 0.774 RESID 37 (I): N 115.140 115.140 115.854 -0.714 RESID 37 (I): HA 5.912 5.912 5.456 0.456 RESID 37 (I): C 174.123 174.123 175.528 -1.405 RESID 37 (I): CA 57.928 57.928 59.061 -1.133 RESID 37 (I): CB 41.343 41.343 41.141 0.202 RESID 37 (I): H 7.726 7.726 7.273 0.453 RESID 38 (E): N 121.115 121.115 124.246 -3.131 RESID 38 (E): HA 5.002 5.002 4.692 0.310 RESID 38 (E): C 174.103 174.103 175.192 -1.089 RESID 38 (E): CA 54.517 54.517 54.137 0.380 RESID 38 (E): CB 35.512 35.512 32.586 2.926 RESID 38 (E): H 9.056 9.056 8.482 0.574 RESID 39 (E): N 128.638 128.638 124.273 4.365 RESID 39 (E): HA 3.749 3.749 3.344 0.405 RESID 39 (E): C 175.154 175.154 175.810 -0.656 RESID 39 (E): CA 56.707 56.707 55.650 1.057 RESID 39 (E): CB 30.099 30.099 29.651 0.449 RESID 39 (E): H 9.279 9.279 8.502 0.777 N HA C CA CB H RESID 1 (M): 3.386 -0.003 1.130 0.471 -0.663 0.085 RESID 2 (A): 1.094 -0.253 1.467 0.938 -0.576 0.208 RESID 3 (E): -2.767 0.149 -0.688 -1.266 1.296 -0.576 RESID 4 (A): 1.739 0.216 -0.322 -1.523 0.826 0.022 RESID 5 (S): 5.490 -0.039 0.220 0.136 0.108 0.398 RESID 6 (P): ----- 0.077 -1.071 -1.584 0.216 ----- RESID 7 (H): 6.083 0.493 -3.026 -6.093 1.068 0.240 RESID 8 (P): ----- -0.038 0.208 0.024 0.784 ----- RESID 9 (G): 2.493 ----- -1.361 0.641 ----- 0.908 RESID 10 (R): -2.731 0.283 0.404 -0.445 3.597 0.867 RESID 11 (Y): -2.076 -0.291 -0.983 0.468 -0.370 -0.167 RESID 12 (F): 0.724 -0.215 -0.304 0.615 1.521 0.844 RESID 13 (C): 0.434 -0.338 0.702 2.112 4.741 -1.103 RESID 14 (H): 2.148 0.439 -0.187 -0.265 3.588 0.472 RESID 15 (C): 5.294 0.312 0.737 0.045 0.281 0.522 RESID 16 (C): 6.207 -0.632 1.130 4.277 4.148 1.565 RESID 17 (S): 0.573 -0.120 0.955 -0.475 1.166 0.135 RESID 18 (V): -7.527 0.194 -0.483 -2.134 0.654 -0.798 RESID 19 (E): -1.912 0.368 0.789 0.442 -0.698 -0.336 RESID 20 (I): -2.177 0.174 1.392 -0.793 2.402 -0.506 RESID 21 (V): 3.137 0.184 0.442 0.726 0.797 -0.228 RESID 22 (P): ----- -0.111 -0.873 -0.333 -0.071 ----- RESID 23 (R): -0.823 -0.054 -1.601 1.257 0.230 0.289 RESID 24 (L): 6.000 0.904 -0.556 -5.597 2.762 -0.007 RESID 25 (P): ----- 0.166 -1.605 -1.153 2.532 ----- RESID 26 (D): 8.053 -0.272 0.849 2.095 -2.898 0.731 RESID 27 (Y): -2.307 -0.723 -0.752 1.767 -1.084 1.041 RESID 28 (I): 0.322 0.026 -1.128 -1.919 2.081 -0.414 RESID 29 (C): 11.478 -0.376 0.536 0.248 4.809 0.090 RESID 30 (P): ----- 0.026 -0.677 -0.641 0.453 ----- RESID 31 (R): 7.215 0.147 0.766 1.011 1.108 1.172 RESID 32 (C): 7.248 0.139 2.769 1.547 4.085 0.892 RESID 33 (E): -2.441 0.245 -0.197 0.325 -1.391 -0.637 RESID 34 (S): 1.309 0.384 -0.480 0.802 1.180 0.525 RESID 35 (G): -2.018 ----- 2.174 -0.287 ----- -0.207 RESID 36 (F): 1.479 -0.591 0.367 1.097 -1.447 0.774 RESID 37 (I): -0.714 0.456 -1.405 -1.133 0.202 0.453 RESID 38 (E): -3.131 0.310 -1.089 0.380 2.926 0.574 RESID 39 (E): 4.365 0.405 -0.656 1.057 0.449 0.777 DATA CS_STAT_INFO N RMS: 4.346 ppm Count: 34 Average Difference: -1.637 +/- 4.086 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 42 Average Difference: -0.030 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 40 Average Difference: 0.058 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.795 ppm Count: 40 Average Difference: 0.081 +/- 1.816 ppm DATA CS_STAT_INFO CB RMS: 2.092 ppm Count: 38 Average Difference: -1.102 +/- 1.802 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 34 Average Difference: -0.253 +/- 0.615 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.667 -0.033 RESID 0 (S): C 174.736 174.736 174.177 0.559 RESID 0 (S): CA 58.487 58.487 58.284 0.203 RESID 0 (S): CB 64.077 64.077 63.404 0.673 RESID 1 (M): N 123.111 123.111 125.353 -2.242 RESID 1 (M): HA 4.615 4.615 4.479 0.136 RESID 1 (M): C 176.160 176.160 176.219 -0.059 RESID 1 (M): CA 55.819 55.819 54.886 0.933 RESID 1 (M): CB 32.881 32.881 32.425 0.457 RESID 1 (M): H 8.610 8.610 8.485 0.125 RESID 2 (A): N 125.727 125.727 127.265 -1.538 RESID 2 (A): HA 4.415 4.415 4.224 0.191 RESID 2 (A): C 177.793 177.793 176.885 0.908 RESID 2 (A): CA 52.835 52.835 53.013 -0.178 RESID 2 (A): CB 19.350 19.350 19.384 -0.034 RESID 2 (A): H 8.361 8.361 8.654 -0.293 RESID 3 (E): N 120.728 120.728 116.296 4.432 RESID 3 (E): HA 4.368 4.368 4.351 0.017 RESID 3 (E): C 176.197 176.197 174.882 1.315 RESID 3 (E): CA 56.407 56.407 54.882 1.525 RESID 3 (E): CB 30.586 30.586 31.218 -0.631 RESID 3 (E): H 8.301 8.301 7.342 0.959 RESID 4 (A): N 125.711 125.711 122.504 3.207 RESID 4 (A): HA 4.461 4.461 4.078 0.383 RESID 4 (A): C 177.520 177.520 176.587 0.933 RESID 4 (A): CA 52.439 52.439 52.839 -0.400 RESID 4 (A): CB 19.551 19.551 17.643 1.908 RESID 4 (A): H 8.311 8.311 8.293 0.018 RESID 5 (S): N 117.113 117.113 113.053 4.060 RESID 5 (S): HA 4.848 4.848 4.285 0.563 RESID 5 (S): C 172.647 172.647 173.130 -0.483 RESID 5 (S): CA 56.392 56.392 58.245 -1.853 RESID 5 (S): CB 63.475 63.475 62.473 1.002 RESID 5 (S): H 8.285 8.285 8.245 0.040 RESID 6 (P): HA 4.534 4.534 4.370 0.164 RESID 6 (P): C 176.521 176.521 175.601 0.920 RESID 6 (P): CA 63.367 63.367 63.702 -0.335 RESID 6 (P): CB 32.279 32.279 32.274 0.005 RESID 7 (H): N 120.118 120.118 119.384 0.734 RESID 7 (H): HA 5.088 5.088 4.811 0.277 RESID 7 (H): C 172.565 172.565 174.662 -2.097 RESID 7 (H): CA 53.536 53.536 53.598 -0.062 RESID 7 (H): CB 29.265 29.265 30.535 -1.270 RESID 7 (H): H 8.523 8.523 7.679 0.844 RESID 8 (P): HA 4.627 4.627 4.861 -0.234 RESID 8 (P): C 177.434 177.434 176.474 0.960 RESID 8 (P): CA 63.535 63.535 63.054 0.481 RESID 8 (P): CB 32.395 32.395 30.696 1.699 RESID 9 (G): N 110.202 110.202 107.270 2.932 RESID 9 (G): C 172.999 172.999 174.297 -1.298 RESID 9 (G): CA 45.270 45.270 44.842 0.428 RESID 9 (G): H 8.652 8.652 8.198 0.454 RESID 10 (R): N 120.708 120.708 123.614 -2.906 RESID 10 (R): HA 4.951 4.951 4.741 0.210 RESID 10 (R): C 175.187 175.187 174.219 0.968 RESID 10 (R): CA 55.524 55.524 55.489 0.035 RESID 10 (R): CB 33.121 33.121 30.330 2.791 RESID 10 (R): H 8.320 8.320 7.738 0.582 RESID 11 (Y): N 120.662 120.662 123.849 -3.187 RESID 11 (Y): HA 5.420 5.420 5.552 -0.132 RESID 11 (Y): C 173.769 173.769 174.281 -0.512 RESID 11 (Y): CA 56.744 56.744 55.907 0.837 RESID 11 (Y): CB 43.133 43.133 42.186 0.947 RESID 11 (Y): H 8.662 8.662 8.868 -0.206 RESID 12 (F): N 121.892 121.892 124.095 -2.203 RESID 12 (F): HA 4.932 4.932 4.985 -0.053 RESID 12 (F): C 173.732 173.732 174.064 -0.332 RESID 12 (F): CA 56.909 56.909 56.104 0.805 RESID 12 (F): CB 44.139 44.139 41.503 2.636 RESID 12 (F): H 9.458 9.458 9.156 0.302 RESID 13 (C): N 127.548 127.548 128.867 -1.319 RESID 13 (C): HA 4.932 4.932 5.277 -0.345 RESID 13 (C): C 176.293 176.293 174.827 1.466 RESID 13 (C): CA 57.571 57.571 55.772 1.799 RESID 13 (C): CB 31.319 31.319 28.058 3.261 RESID 13 (C): H 7.847 7.847 8.228 -0.381 RESID 14 (H): N 126.180 126.180 126.468 -0.288 RESID 14 (H): HA 4.370 4.370 4.333 0.037 RESID 14 (H): C 176.544 176.544 176.068 0.476 RESID 14 (H): CA 59.643 59.643 58.093 1.550 RESID 14 (H): CB 33.200 33.200 29.764 3.436 RESID 14 (H): H 9.230 9.230 9.176 0.054 RESID 15 (C): N 123.256 123.256 120.204 3.052 RESID 15 (C): HA 4.338 4.338 4.103 0.235 RESID 15 (C): C 176.772 176.772 176.219 0.553 RESID 15 (C): CA 61.739 61.739 60.717 1.022 RESID 15 (C): CB 28.384 28.384 28.724 -0.340 RESID 15 (C): H 8.998 8.998 8.004 0.994 RESID 16 (C): N 124.783 124.783 118.282 6.501 RESID 16 (C): HA 4.028 4.028 4.744 -0.716 RESID 16 (C): C 175.419 175.419 174.749 0.670 RESID 16 (C): CA 62.136 62.136 57.940 4.197 RESID 16 (C): CB 31.117 31.117 27.726 3.391 RESID 16 (C): H 9.696 9.696 7.917 1.779 RESID 17 (S): N 114.378 114.378 113.701 0.677 RESID 17 (S): HA 3.846 3.846 4.003 -0.157 RESID 17 (S): C 173.950 173.950 173.385 0.565 RESID 17 (S): CA 58.872 58.872 59.587 -0.714 RESID 17 (S): CB 61.833 61.833 60.477 1.356 RESID 17 (S): H 8.038 8.038 7.950 0.088 RESID 18 (V): N 111.467 111.467 118.586 -7.119 RESID 18 (V): HA 4.695 4.695 4.515 0.180 RESID 18 (V): C 173.907 173.907 174.507 -0.600 RESID 18 (V): CA 58.941 58.941 60.906 -1.965 RESID 18 (V): CB 36.829 36.829 35.873 0.956 RESID 18 (V): H 6.545 6.545 7.181 -0.636 RESID 19 (E): N 122.406 122.406 124.517 -2.111 RESID 19 (E): HA 5.301 5.301 4.957 0.344 RESID 19 (E): C 176.576 176.576 176.087 0.489 RESID 19 (E): CA 56.506 56.506 56.565 -0.059 RESID 19 (E): CB 30.540 30.540 30.933 -0.393 RESID 19 (E): H 8.336 8.336 8.665 -0.329 RESID 20 (I): N 117.814 117.814 119.753 -1.939 RESID 20 (I): HA 4.852 4.852 4.703 0.149 RESID 20 (I): C 175.365 175.365 173.671 1.694 RESID 20 (I): CA 58.848 58.848 59.661 -0.813 RESID 20 (I): CB 44.635 44.635 42.167 2.468 RESID 20 (I): H 8.611 8.611 9.330 -0.719 RESID 21 (V): N 124.372 124.372 121.341 3.031 RESID 21 (V): HA 4.720 4.720 4.558 0.162 RESID 21 (V): C 174.800 174.800 174.359 0.441 RESID 21 (V): CA 59.430 59.430 58.717 0.713 RESID 21 (V): CB 32.452 32.452 31.727 0.725 RESID 21 (V): H 8.163 8.163 8.448 -0.285 RESID 22 (P): HA 4.326 4.326 4.654 -0.328 RESID 22 (P): C 175.375 175.375 176.090 -0.715 RESID 22 (P): CA 62.349 62.349 62.127 0.222 RESID 22 (P): CB 32.405 32.405 32.975 -0.570 RESID 23 (R): N 119.474 119.474 120.029 -0.555 RESID 23 (R): HA 4.423 4.423 4.472 -0.049 RESID 23 (R): C 175.517 175.517 177.366 -1.849 RESID 23 (R): CA 55.929 55.929 54.859 1.069 RESID 23 (R): CB 30.470 30.470 29.825 0.645 RESID 23 (R): H 8.559 8.559 8.047 0.512 RESID 24 (L): N 127.793 127.793 121.670 6.123 RESID 24 (L): HA 4.215 4.215 3.322 0.893 RESID 24 (L): C 175.538 175.538 175.981 -0.443 RESID 24 (L): CA 52.858 52.858 58.466 -5.608 RESID 24 (L): CB 41.471 41.471 38.649 2.822 RESID 24 (L): H 8.417 8.417 8.392 0.025 RESID 25 (P): HA 4.266 4.266 4.088 0.178 RESID 25 (P): C 175.656 175.656 177.346 -1.690 RESID 25 (P): CA 63.683 63.683 64.823 -1.140 RESID 25 (P): CB 34.226 34.226 31.627 2.599 RESID 26 (D): N 121.550 121.550 113.978 7.572 RESID 26 (D): HA 4.533 4.533 4.777 -0.244 RESID 26 (D): C 176.117 176.117 175.223 0.894 RESID 26 (D): CA 56.318 56.318 54.205 2.113 RESID 26 (D): CB 40.804 40.804 43.530 -2.726 RESID 26 (D): H 8.620 8.620 7.797 0.823 RESID 27 (Y): N 114.752 114.752 117.071 -2.319 RESID 27 (Y): HA 3.341 3.341 4.039 -0.698 RESID 27 (Y): C 173.721 173.721 174.233 -0.512 RESID 27 (Y): CA 60.614 60.614 58.678 1.936 RESID 27 (Y): CB 34.602 34.602 35.672 -1.070 RESID 27 (Y): H 8.368 8.368 7.264 1.104 RESID 28 (I): N 114.886 114.886 114.037 0.849 RESID 28 (I): HA 4.699 4.699 4.359 0.340 RESID 28 (I): C 174.763 174.763 175.173 -0.410 RESID 28 (I): CA 57.332 57.332 59.453 -2.120 RESID 28 (I): CB 41.965 41.965 39.442 2.523 RESID 28 (I): H 6.980 6.980 7.253 -0.273 RESID 29 (C): N 128.629 128.629 120.233 8.396 RESID 29 (C): HA 4.577 4.577 4.844 -0.267 RESID 29 (C): C 175.581 175.581 174.930 0.651 RESID 29 (C): CA 55.941 55.941 55.420 0.521 RESID 29 (C): CB 32.907 32.907 28.862 4.045 RESID 29 (C): H 8.652 8.652 8.471 0.181 RESID 30 (P): HA 4.491 4.491 4.439 0.052 RESID 30 (P): C 176.593 176.593 177.626 -1.033 RESID 30 (P): CA 64.074 64.074 64.503 -0.429 RESID 30 (P): CB 32.409 32.409 32.076 0.333 RESID 31 (R): N 124.318 124.318 118.810 5.508 RESID 31 (R): HA 4.415 4.415 4.328 0.087 RESID 31 (R): C 177.409 177.409 176.609 0.800 RESID 31 (R): CA 58.509 58.509 57.847 0.662 RESID 31 (R): CB 31.642 31.642 30.654 0.988 RESID 31 (R): H 9.638 9.638 7.982 1.656 RESID 32 (C): N 118.584 118.584 111.305 7.279 RESID 32 (C): HA 4.852 4.852 4.721 0.131 RESID 32 (C): C 176.332 176.332 174.154 2.178 RESID 32 (C): CA 58.567 58.567 57.657 0.909 RESID 32 (C): CB 32.641 32.641 28.637 4.004 RESID 32 (C): H 8.313 8.313 7.398 0.915 RESID 33 (E): N 119.064 119.064 120.834 -1.770 RESID 33 (E): HA 4.253 4.253 4.019 0.234 RESID 33 (E): C 174.816 174.816 174.533 0.283 RESID 33 (E): CA 57.889 57.889 57.526 0.363 RESID 33 (E): CB 26.776 26.776 28.500 -1.724 RESID 33 (E): H 8.006 8.006 8.586 -0.580 RESID 34 (S): N 117.186 117.186 114.378 2.808 RESID 34 (S): HA 5.094 5.094 4.662 0.432 RESID 34 (S): C 174.178 174.178 174.872 -0.694 RESID 34 (S): CA 58.007 58.007 57.475 0.532 RESID 34 (S): CB 66.113 66.113 65.215 0.898 RESID 34 (S): H 8.596 8.596 7.559 1.037 RESID 35 (G): N 107.077 107.077 111.414 -4.337 RESID 35 (G): C 176.050 176.050 174.615 1.435 RESID 35 (G): CA 44.802 44.802 45.162 -0.360 RESID 35 (G): H 8.626 8.626 8.590 0.036 RESID 36 (F): N 123.617 123.617 122.240 1.377 RESID 36 (F): HA 4.141 4.141 4.566 -0.425 RESID 36 (F): C 174.679 174.679 174.521 0.158 RESID 36 (F): CA 57.258 57.258 56.120 1.138 RESID 36 (F): CB 37.714 37.714 37.419 0.296 RESID 36 (F): H 8.276 8.276 7.367 0.909 RESID 37 (I): N 115.140 115.140 115.302 -0.162 RESID 37 (I): HA 5.912 5.912 5.115 0.797 RESID 37 (I): C 174.123 174.123 175.354 -1.231 RESID 37 (I): CA 57.928 57.928 59.319 -1.391 RESID 37 (I): CB 41.343 41.343 40.296 1.047 RESID 37 (I): H 7.726 7.726 7.544 0.182 RESID 38 (E): N 121.115 121.115 124.837 -3.722 RESID 38 (E): HA 5.002 5.002 4.732 0.270 RESID 38 (E): C 174.103 174.103 175.080 -0.977 RESID 38 (E): CA 54.517 54.517 54.067 0.450 RESID 38 (E): CB 35.512 35.512 33.162 2.350 RESID 38 (E): H 9.056 9.056 8.522 0.534 RESID 39 (E): N 128.638 128.638 125.268 3.370 RESID 39 (E): HA 3.749 3.749 3.995 -0.246 RESID 39 (E): C 175.154 175.154 176.059 -0.905 RESID 39 (E): CA 56.707 56.707 55.851 0.856 RESID 39 (E): CB 30.099 30.099 29.849 0.250 RESID 39 (E): H 9.279 9.279 8.538 0.741 N HA C CA CB H RESID 1 (M): -2.242 0.136 -0.059 0.933 0.457 0.125 RESID 2 (A): -1.538 0.191 0.908 -0.178 -0.034 -0.293 RESID 3 (E): 4.432 0.017 1.315 1.525 -0.631 0.959 RESID 4 (A): 3.207 0.383 0.933 -0.400 1.908 0.018 RESID 5 (S): 4.060 0.563 -0.483 -1.853 1.002 0.040 RESID 6 (P): ----- 0.164 0.920 -0.335 0.005 ----- RESID 7 (H): 0.734 0.277 -2.097 -0.062 -1.270 0.844 RESID 8 (P): ----- -0.234 0.960 0.481 1.699 ----- RESID 9 (G): 2.932 ----- -1.298 0.428 ----- 0.454 RESID 10 (R): -2.906 0.210 0.968 0.035 2.791 0.582 RESID 11 (Y): -3.187 -0.132 -0.512 0.837 0.947 -0.206 RESID 12 (F): -2.203 -0.053 -0.332 0.805 2.636 0.302 RESID 13 (C): -1.319 -0.345 1.466 1.799 3.261 -0.381 RESID 14 (H): -0.288 0.037 0.476 1.550 3.436 0.054 RESID 15 (C): 3.052 0.235 0.553 1.022 -0.340 0.994 RESID 16 (C): 6.501 -0.716 0.670 4.197 3.391 1.779 RESID 17 (S): 0.677 -0.157 0.565 -0.714 1.356 0.088 RESID 18 (V): -7.119 0.180 -0.600 -1.965 0.956 -0.636 RESID 19 (E): -2.111 0.344 0.489 -0.059 -0.393 -0.329 RESID 20 (I): -1.939 0.149 1.694 -0.813 2.468 -0.719 RESID 21 (V): 3.031 0.162 0.441 0.713 0.725 -0.285 RESID 22 (P): ----- -0.328 -0.715 0.222 -0.570 ----- RESID 23 (R): -0.555 -0.049 -1.849 1.069 0.645 0.512 RESID 24 (L): 6.123 0.893 -0.443 -5.608 2.822 0.025 RESID 25 (P): ----- 0.178 -1.690 -1.140 2.599 ----- RESID 26 (D): 7.572 -0.244 0.894 2.113 -2.726 0.823 RESID 27 (Y): -2.319 -0.698 -0.512 1.936 -1.070 1.104 RESID 28 (I): 0.849 0.340 -0.410 -2.120 2.523 -0.273 RESID 29 (C): 8.396 -0.267 0.651 0.521 4.045 0.181 RESID 30 (P): ----- 0.052 -1.033 -0.429 0.333 ----- RESID 31 (R): 5.508 0.087 0.800 0.662 0.988 1.656 RESID 32 (C): 7.279 0.131 2.178 0.909 4.004 0.915 RESID 33 (E): -1.770 0.234 0.283 0.363 -1.724 -0.580 RESID 34 (S): 2.808 0.432 -0.694 0.532 0.898 1.037 RESID 35 (G): -4.337 ----- 1.435 -0.360 ----- 0.036 RESID 36 (F): 1.377 -0.425 0.158 1.138 0.296 0.909 RESID 37 (I): -0.162 0.797 -1.231 -1.391 1.047 0.182 RESID 38 (E): -3.722 0.270 -0.977 0.450 2.350 0.534 RESID 39 (E): 3.370 -0.246 -0.905 0.856 0.250 0.741 DATA CS_STAT_INFO N RMS: 3.912 ppm Count: 34 Average Difference: -1.006 +/- 3.837 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 42 Average Difference: -0.053 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 40 Average Difference: -0.087 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.514 ppm Count: 40 Average Difference: -0.197 +/- 1.520 ppm DATA CS_STAT_INFO CB RMS: 1.946 ppm Count: 38 Average Difference: -1.099 +/- 1.627 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 34 Average Difference: -0.329 +/- 0.630 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.732 -0.098 RESID 0 (S): C 174.736 174.736 174.215 0.521 RESID 0 (S): CA 58.487 58.487 58.242 0.245 RESID 0 (S): CB 64.077 64.077 63.284 0.793 RESID 1 (M): N 123.111 123.111 123.474 -0.363 RESID 1 (M): HA 4.615 4.615 4.580 0.035 RESID 1 (M): C 176.160 176.160 174.730 1.430 RESID 1 (M): CA 55.819 55.819 55.986 -0.167 RESID 1 (M): CB 32.881 32.881 33.870 -0.989 RESID 1 (M): H 8.610 8.610 8.622 -0.012 RESID 2 (A): N 125.727 125.727 123.923 1.804 RESID 2 (A): HA 4.415 4.415 4.576 -0.161 RESID 2 (A): C 177.793 177.793 175.546 2.247 RESID 2 (A): CA 52.835 52.835 52.152 0.683 RESID 2 (A): CB 19.350 19.350 20.346 -0.996 RESID 2 (A): H 8.361 8.361 8.089 0.272 RESID 3 (E): N 120.728 120.728 125.930 -5.202 RESID 3 (E): HA 4.368 4.368 4.227 0.141 RESID 3 (E): C 176.197 176.197 176.818 -0.621 RESID 3 (E): CA 56.407 56.407 56.344 0.063 RESID 3 (E): CB 30.586 30.586 28.338 2.248 RESID 3 (E): H 8.301 8.301 8.902 -0.601 RESID 4 (A): N 125.711 125.711 128.194 -2.483 RESID 4 (A): HA 4.461 4.461 3.968 0.493 RESID 4 (A): C 177.520 177.520 176.885 0.635 RESID 4 (A): CA 52.439 52.439 54.219 -1.780 RESID 4 (A): CB 19.551 19.551 17.867 1.684 RESID 4 (A): H 8.311 8.311 8.666 -0.355 RESID 5 (S): N 117.113 117.113 114.275 2.838 RESID 5 (S): HA 4.848 4.848 4.779 0.069 RESID 5 (S): C 172.647 172.647 172.234 0.413 RESID 5 (S): CA 56.392 56.392 56.547 -0.156 RESID 5 (S): CB 63.475 63.475 64.061 -0.586 RESID 5 (S): H 8.285 8.285 8.078 0.207 RESID 6 (P): HA 4.534 4.534 4.721 -0.187 RESID 6 (P): C 176.521 176.521 175.304 1.217 RESID 6 (P): CA 63.367 63.367 63.695 -0.328 RESID 6 (P): CB 32.279 32.279 30.005 2.274 RESID 7 (H): N 120.118 120.118 118.974 1.144 RESID 7 (H): HA 5.088 5.088 4.731 0.357 RESID 7 (H): C 172.565 172.565 173.285 -0.720 RESID 7 (H): CA 53.536 53.536 57.114 -3.578 RESID 7 (H): CB 29.265 29.265 30.607 -1.342 RESID 7 (H): H 8.523 8.523 8.368 0.155 RESID 8 (P): HA 4.627 4.627 4.423 0.204 RESID 8 (P): C 177.434 177.434 176.611 0.823 RESID 8 (P): CA 63.535 63.535 62.572 0.963 RESID 8 (P): CB 32.395 32.395 31.572 0.823 RESID 9 (G): N 110.202 110.202 111.808 -1.606 RESID 9 (G): C 172.999 172.999 174.535 -1.536 RESID 9 (G): CA 45.270 45.270 44.963 0.307 RESID 9 (G): H 8.652 8.652 8.710 -0.058 RESID 10 (R): N 120.708 120.708 123.084 -2.376 RESID 10 (R): HA 4.951 4.951 4.414 0.537 RESID 10 (R): C 175.187 175.187 174.912 0.275 RESID 10 (R): CA 55.524 55.524 56.441 -0.917 RESID 10 (R): CB 33.121 33.121 29.016 4.105 RESID 10 (R): H 8.320 8.320 7.945 0.375 RESID 11 (Y): N 120.662 120.662 121.815 -1.153 RESID 11 (Y): HA 5.420 5.420 5.132 0.288 RESID 11 (Y): C 173.769 173.769 174.921 -1.152 RESID 11 (Y): CA 56.744 56.744 56.476 0.268 RESID 11 (Y): CB 43.133 43.133 42.655 0.478 RESID 11 (Y): H 8.662 8.662 8.606 0.056 RESID 12 (F): N 121.892 121.892 120.753 1.139 RESID 12 (F): HA 4.932 4.932 4.994 -0.062 RESID 12 (F): C 173.732 173.732 173.463 0.269 RESID 12 (F): CA 56.909 56.909 56.856 0.053 RESID 12 (F): CB 44.139 44.139 42.921 1.218 RESID 12 (F): H 9.458 9.458 9.080 0.378 RESID 13 (C): N 127.548 127.548 128.857 -1.309 RESID 13 (C): HA 4.932 4.932 5.346 -0.414 RESID 13 (C): C 176.293 176.293 175.501 0.792 RESID 13 (C): CA 57.571 57.571 55.329 2.242 RESID 13 (C): CB 31.319 31.319 27.370 3.949 RESID 13 (C): H 7.847 7.847 8.363 -0.516 RESID 14 (H): N 126.180 126.180 123.917 2.263 RESID 14 (H): HA 4.370 4.370 4.253 0.117 RESID 14 (H): C 176.544 176.544 175.848 0.696 RESID 14 (H): CA 59.643 59.643 57.893 1.750 RESID 14 (H): CB 33.200 33.200 28.933 4.266 RESID 14 (H): H 9.230 9.230 8.719 0.511 RESID 15 (C): N 123.256 123.256 117.020 6.236 RESID 15 (C): HA 4.338 4.338 4.012 0.326 RESID 15 (C): C 176.772 176.772 175.512 1.260 RESID 15 (C): CA 61.739 61.739 61.580 0.159 RESID 15 (C): CB 28.384 28.384 28.145 0.239 RESID 15 (C): H 8.998 8.998 7.688 1.310 RESID 16 (C): N 124.783 124.783 117.719 7.064 RESID 16 (C): HA 4.028 4.028 4.409 -0.381 RESID 16 (C): C 175.419 175.419 174.527 0.892 RESID 16 (C): CA 62.136 62.136 59.320 2.816 RESID 16 (C): CB 31.117 31.117 28.147 2.970 RESID 16 (C): H 9.696 9.696 7.721 1.975 RESID 17 (S): N 114.378 114.378 113.260 1.118 RESID 17 (S): HA 3.846 3.846 3.860 -0.014 RESID 17 (S): C 173.950 173.950 173.327 0.623 RESID 17 (S): CA 58.872 58.872 59.333 -0.461 RESID 17 (S): CB 61.833 61.833 61.695 0.138 RESID 17 (S): H 8.038 8.038 8.047 -0.009 RESID 18 (V): N 111.467 111.467 118.448 -6.981 RESID 18 (V): HA 4.695 4.695 4.479 0.216 RESID 18 (V): C 173.907 173.907 174.782 -0.875 RESID 18 (V): CA 58.941 58.941 59.966 -1.025 RESID 18 (V): CB 36.829 36.829 35.961 0.868 RESID 18 (V): H 6.545 6.545 6.962 -0.417 RESID 19 (E): N 122.406 122.406 124.954 -2.548 RESID 19 (E): HA 5.301 5.301 4.750 0.551 RESID 19 (E): C 176.576 176.576 176.135 0.441 RESID 19 (E): CA 56.506 56.506 56.998 -0.492 RESID 19 (E): CB 30.540 30.540 30.963 -0.423 RESID 19 (E): H 8.336 8.336 8.774 -0.438 RESID 20 (I): N 117.814 117.814 118.863 -1.049 RESID 20 (I): HA 4.852 4.852 4.693 0.159 RESID 20 (I): C 175.365 175.365 173.516 1.849 RESID 20 (I): CA 58.848 58.848 60.084 -1.236 RESID 20 (I): CB 44.635 44.635 41.948 2.687 RESID 20 (I): H 8.611 8.611 8.616 -0.005 RESID 21 (V): N 124.372 124.372 121.064 3.308 RESID 21 (V): HA 4.720 4.720 4.945 -0.225 RESID 21 (V): C 174.800 174.800 174.504 0.296 RESID 21 (V): CA 59.430 59.430 58.316 1.114 RESID 21 (V): CB 32.452 32.452 32.426 0.026 RESID 21 (V): H 8.163 8.163 8.284 -0.121 RESID 22 (P): HA 4.326 4.326 4.401 -0.075 RESID 22 (P): C 175.375 175.375 176.269 -0.894 RESID 22 (P): CA 62.349 62.349 62.727 -0.378 RESID 22 (P): CB 32.405 32.405 32.307 0.098 RESID 23 (R): N 119.474 119.474 119.483 -0.009 RESID 23 (R): HA 4.423 4.423 4.417 0.006 RESID 23 (R): C 175.517 175.517 177.430 -1.913 RESID 23 (R): CA 55.929 55.929 54.581 1.348 RESID 23 (R): CB 30.470 30.470 29.812 0.658 RESID 23 (R): H 8.559 8.559 8.361 0.198 RESID 24 (L): N 127.793 127.793 121.723 6.070 RESID 24 (L): HA 4.215 4.215 3.231 0.984 RESID 24 (L): C 175.538 175.538 175.956 -0.418 RESID 24 (L): CA 52.858 52.858 58.451 -5.593 RESID 24 (L): CB 41.471 41.471 38.631 2.840 RESID 24 (L): H 8.417 8.417 8.396 0.021 RESID 25 (P): HA 4.266 4.266 4.129 0.137 RESID 25 (P): C 175.656 175.656 177.101 -1.445 RESID 25 (P): CA 63.683 63.683 64.743 -1.060 RESID 25 (P): CB 34.226 34.226 31.715 2.511 RESID 26 (D): N 121.550 121.550 113.699 7.851 RESID 26 (D): HA 4.533 4.533 4.809 -0.276 RESID 26 (D): C 176.117 176.117 175.010 1.107 RESID 26 (D): CA 56.318 56.318 54.086 2.232 RESID 26 (D): CB 40.804 40.804 43.329 -2.525 RESID 26 (D): H 8.620 8.620 7.883 0.737 RESID 27 (Y): N 114.752 114.752 116.824 -2.072 RESID 27 (Y): HA 3.341 3.341 4.023 -0.682 RESID 27 (Y): C 173.721 173.721 174.299 -0.578 RESID 27 (Y): CA 60.614 60.614 58.649 1.965 RESID 27 (Y): CB 34.602 34.602 35.769 -1.167 RESID 27 (Y): H 8.368 8.368 7.294 1.074 RESID 28 (I): N 114.886 114.886 114.106 0.780 RESID 28 (I): HA 4.699 4.699 4.352 0.347 RESID 28 (I): C 174.763 174.763 174.843 -0.080 RESID 28 (I): CA 57.332 57.332 59.669 -2.337 RESID 28 (I): CB 41.965 41.965 39.169 2.796 RESID 28 (I): H 6.980 6.980 7.324 -0.344 RESID 29 (C): N 128.629 128.629 121.146 7.483 RESID 29 (C): HA 4.577 4.577 4.854 -0.277 RESID 29 (C): C 175.581 175.581 174.622 0.959 RESID 29 (C): CA 55.941 55.941 55.347 0.594 RESID 29 (C): CB 32.907 32.907 29.075 3.832 RESID 29 (C): H 8.652 8.652 8.443 0.209 RESID 30 (P): HA 4.491 4.491 4.430 0.061 RESID 30 (P): C 176.593 176.593 177.239 -0.646 RESID 30 (P): CA 64.074 64.074 64.800 -0.726 RESID 30 (P): CB 32.409 32.409 31.766 0.643 RESID 31 (R): N 124.318 124.318 118.365 5.953 RESID 31 (R): HA 4.415 4.415 4.295 0.120 RESID 31 (R): C 177.409 177.409 177.252 0.157 RESID 31 (R): CA 58.509 58.509 58.011 0.498 RESID 31 (R): CB 31.642 31.642 30.880 0.762 RESID 31 (R): H 9.638 9.638 8.305 1.333 RESID 32 (C): N 118.584 118.584 112.139 6.445 RESID 32 (C): HA 4.852 4.852 4.845 0.007 RESID 32 (C): C 176.332 176.332 174.494 1.838 RESID 32 (C): CA 58.567 58.567 57.326 1.241 RESID 32 (C): CB 32.641 32.641 29.198 3.443 RESID 32 (C): H 8.313 8.313 7.677 0.636 RESID 33 (E): N 119.064 119.064 120.552 -1.488 RESID 33 (E): HA 4.253 4.253 4.009 0.244 RESID 33 (E): C 174.816 174.816 174.840 -0.024 RESID 33 (E): CA 57.889 57.889 57.634 0.255 RESID 33 (E): CB 26.776 26.776 28.667 -1.891 RESID 33 (E): H 8.006 8.006 8.464 -0.458 RESID 34 (S): N 117.186 117.186 113.983 3.203 RESID 34 (S): HA 5.094 5.094 4.626 0.468 RESID 34 (S): C 174.178 174.178 175.150 -0.972 RESID 34 (S): CA 58.007 58.007 57.844 0.163 RESID 34 (S): CB 66.113 66.113 64.879 1.234 RESID 34 (S): H 8.596 8.596 7.446 1.150 RESID 35 (G): N 107.077 107.077 111.141 -4.064 RESID 35 (G): C 176.050 176.050 174.049 2.001 RESID 35 (G): CA 44.802 44.802 44.937 -0.135 RESID 35 (G): H 8.626 8.626 8.732 -0.106 RESID 36 (F): N 123.617 123.617 122.575 1.042 RESID 36 (F): HA 4.141 4.141 4.607 -0.466 RESID 36 (F): C 174.679 174.679 174.180 0.499 RESID 36 (F): CA 57.258 57.258 56.284 0.974 RESID 36 (F): CB 37.714 37.714 37.513 0.201 RESID 36 (F): H 8.276 8.276 7.703 0.573 RESID 37 (I): N 115.140 115.140 115.297 -0.157 RESID 37 (I): HA 5.912 5.912 5.130 0.782 RESID 37 (I): C 174.123 174.123 175.373 -1.250 RESID 37 (I): CA 57.928 57.928 59.226 -1.298 RESID 37 (I): CB 41.343 41.343 40.778 0.565 RESID 37 (I): H 7.726 7.726 7.268 0.458 RESID 38 (E): N 121.115 121.115 125.101 -3.986 RESID 38 (E): HA 5.002 5.002 4.730 0.272 RESID 38 (E): C 174.103 174.103 175.063 -0.960 RESID 38 (E): CA 54.517 54.517 54.546 -0.029 RESID 38 (E): CB 35.512 35.512 32.697 2.815 RESID 38 (E): H 9.056 9.056 8.969 0.087 RESID 39 (E): N 128.638 128.638 124.565 4.073 RESID 39 (E): HA 3.749 3.749 3.793 -0.044 RESID 39 (E): C 175.154 175.154 175.638 -0.484 RESID 39 (E): CA 56.707 56.707 55.852 0.855 RESID 39 (E): CB 30.099 30.099 30.000 0.099 RESID 39 (E): H 9.279 9.279 8.618 0.661 N HA C CA CB H RESID 1 (M): -0.363 0.035 1.430 -0.167 -0.989 -0.012 RESID 2 (A): 1.804 -0.161 2.247 0.683 -0.996 0.272 RESID 3 (E): -5.202 0.141 -0.621 0.063 2.248 -0.601 RESID 4 (A): -2.483 0.493 0.635 -1.780 1.684 -0.355 RESID 5 (S): 2.838 0.069 0.413 -0.156 -0.586 0.207 RESID 6 (P): ----- -0.187 1.217 -0.328 2.274 ----- RESID 7 (H): 1.144 0.357 -0.720 -3.578 -1.342 0.155 RESID 8 (P): ----- 0.204 0.823 0.963 0.823 ----- RESID 9 (G): -1.606 ----- -1.536 0.307 ----- -0.058 RESID 10 (R): -2.376 0.537 0.275 -0.917 4.105 0.375 RESID 11 (Y): -1.153 0.288 -1.152 0.268 0.478 0.056 RESID 12 (F): 1.139 -0.062 0.269 0.053 1.218 0.378 RESID 13 (C): -1.309 -0.414 0.792 2.242 3.949 -0.516 RESID 14 (H): 2.263 0.117 0.696 1.750 4.266 0.511 RESID 15 (C): 6.236 0.326 1.260 0.159 0.239 1.310 RESID 16 (C): 7.064 -0.381 0.892 2.816 2.970 1.975 RESID 17 (S): 1.118 -0.014 0.623 -0.461 0.138 -0.009 RESID 18 (V): -6.981 0.216 -0.875 -1.025 0.868 -0.417 RESID 19 (E): -2.548 0.551 0.441 -0.492 -0.423 -0.438 RESID 20 (I): -1.049 0.159 1.849 -1.236 2.687 -0.005 RESID 21 (V): 3.308 -0.225 0.296 1.114 0.026 -0.121 RESID 22 (P): ----- -0.075 -0.894 -0.378 0.098 ----- RESID 23 (R): -0.009 0.006 -1.913 1.348 0.658 0.198 RESID 24 (L): 6.070 0.984 -0.418 -5.593 2.840 0.021 RESID 25 (P): ----- 0.137 -1.445 -1.060 2.511 ----- RESID 26 (D): 7.851 -0.276 1.107 2.232 -2.525 0.737 RESID 27 (Y): -2.072 -0.682 -0.578 1.965 -1.167 1.074 RESID 28 (I): 0.780 0.347 -0.080 -2.337 2.796 -0.344 RESID 29 (C): 7.483 -0.277 0.959 0.594 3.832 0.209 RESID 30 (P): ----- 0.061 -0.646 -0.726 0.643 ----- RESID 31 (R): 5.953 0.120 0.157 0.498 0.762 1.333 RESID 32 (C): 6.445 0.007 1.838 1.241 3.443 0.636 RESID 33 (E): -1.488 0.244 -0.024 0.255 -1.891 -0.458 RESID 34 (S): 3.203 0.468 -0.972 0.163 1.234 1.150 RESID 35 (G): -4.064 ----- 2.001 -0.135 ----- -0.106 RESID 36 (F): 1.042 -0.466 0.499 0.974 0.201 0.573 RESID 37 (I): -0.157 0.782 -1.250 -1.298 0.565 0.458 RESID 38 (E): -3.986 0.272 -0.960 -0.029 2.815 0.087 RESID 39 (E): 4.073 -0.044 -0.484 0.855 0.099 0.661 DATA CS_STAT_INFO N RMS: 3.910 ppm Count: 34 Average Difference: -0.970 +/- 3.845 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 42 Average Difference: -0.092 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 40 Average Difference: -0.167 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 40 Average Difference: 0.023 +/- 1.550 ppm DATA CS_STAT_INFO CB RMS: 2.047 ppm Count: 38 Average Difference: -1.088 +/- 1.757 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 34 Average Difference: -0.263 +/- 0.595 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.647 -0.013 RESID 0 (S): C 174.736 174.736 174.730 0.006 RESID 0 (S): CA 58.487 58.487 58.699 -0.212 RESID 0 (S): CB 64.077 64.077 64.114 -0.037 RESID 1 (M): N 123.111 123.111 124.285 -1.174 RESID 1 (M): HA 4.615 4.615 4.461 0.154 RESID 1 (M): C 176.160 176.160 176.360 -0.200 RESID 1 (M): CA 55.819 55.819 56.145 -0.326 RESID 1 (M): CB 32.881 32.881 33.113 -0.232 RESID 1 (M): H 8.610 8.610 8.367 0.243 RESID 2 (A): N 125.727 125.727 121.636 4.091 RESID 2 (A): HA 4.415 4.415 4.588 -0.173 RESID 2 (A): C 177.793 177.793 176.783 1.010 RESID 2 (A): CA 52.835 52.835 51.969 0.866 RESID 2 (A): CB 19.350 19.350 19.476 -0.126 RESID 2 (A): H 8.361 8.361 7.714 0.647 RESID 3 (E): N 120.728 120.728 124.129 -3.401 RESID 3 (E): HA 4.368 4.368 4.327 0.041 RESID 3 (E): C 176.197 176.197 176.341 -0.144 RESID 3 (E): CA 56.407 56.407 56.471 -0.064 RESID 3 (E): CB 30.586 30.586 30.676 -0.090 RESID 3 (E): H 8.301 8.301 8.635 -0.334 RESID 4 (A): N 125.711 125.711 124.148 1.563 RESID 4 (A): HA 4.461 4.461 4.083 0.378 RESID 4 (A): C 177.520 177.520 177.129 0.391 RESID 4 (A): CA 52.439 52.439 52.962 -0.523 RESID 4 (A): CB 19.551 19.551 17.454 2.097 RESID 4 (A): H 8.311 8.311 8.157 0.154 RESID 5 (S): N 117.113 117.113 116.550 0.563 RESID 5 (S): HA 4.848 4.848 4.584 0.264 RESID 5 (S): C 172.647 172.647 173.340 -0.693 RESID 5 (S): CA 56.392 56.392 56.742 -0.350 RESID 5 (S): CB 63.475 63.475 63.803 -0.328 RESID 5 (S): H 8.285 8.285 8.187 0.098 RESID 6 (P): HA 4.534 4.534 4.614 -0.080 RESID 6 (P): C 176.521 176.521 175.145 1.376 RESID 6 (P): CA 63.367 63.367 62.435 0.932 RESID 6 (P): CB 32.279 32.279 32.841 -0.562 RESID 7 (H): N 120.118 120.118 115.187 4.931 RESID 7 (H): HA 5.088 5.088 4.975 0.113 RESID 7 (H): C 172.565 172.565 173.999 -1.434 RESID 7 (H): CA 53.536 53.536 53.562 -0.026 RESID 7 (H): CB 29.265 29.265 30.528 -1.263 RESID 7 (H): H 8.523 8.523 8.329 0.194 RESID 8 (P): HA 4.627 4.627 4.376 0.251 RESID 8 (P): C 177.434 177.434 177.084 0.350 RESID 8 (P): CA 63.535 63.535 63.718 -0.183 RESID 8 (P): CB 32.395 32.395 32.142 0.253 RESID 9 (G): N 110.202 110.202 105.628 4.574 RESID 9 (G): C 172.999 172.999 173.412 -0.413 RESID 9 (G): CA 45.270 45.270 44.626 0.644 RESID 9 (G): H 8.652 8.652 8.377 0.275 RESID 10 (R): N 120.708 120.708 120.486 0.222 RESID 10 (R): HA 4.951 4.951 4.490 0.461 RESID 10 (R): C 175.187 175.187 174.478 0.709 RESID 10 (R): CA 55.524 55.524 56.440 -0.916 RESID 10 (R): CB 33.121 33.121 28.999 4.122 RESID 10 (R): H 8.320 8.320 8.105 0.215 RESID 11 (Y): N 120.662 120.662 123.779 -3.117 RESID 11 (Y): HA 5.420 5.420 5.309 0.111 RESID 11 (Y): C 173.769 173.769 174.642 -0.873 RESID 11 (Y): CA 56.744 56.744 56.183 0.561 RESID 11 (Y): CB 43.133 43.133 42.886 0.247 RESID 11 (Y): H 8.662 8.662 8.592 0.070 RESID 12 (F): N 121.892 121.892 121.319 0.573 RESID 12 (F): HA 4.932 4.932 5.030 -0.098 RESID 12 (F): C 173.732 173.732 173.806 -0.074 RESID 12 (F): CA 56.909 56.909 56.787 0.122 RESID 12 (F): CB 44.139 44.139 42.383 1.756 RESID 12 (F): H 9.458 9.458 8.831 0.627 RESID 13 (C): N 127.548 127.548 129.153 -1.605 RESID 13 (C): HA 4.932 4.932 5.421 -0.489 RESID 13 (C): C 176.293 176.293 175.482 0.811 RESID 13 (C): CA 57.571 57.571 55.505 2.066 RESID 13 (C): CB 31.319 31.319 27.284 4.035 RESID 13 (C): H 7.847 7.847 8.552 -0.705 RESID 14 (H): N 126.180 126.180 123.933 2.247 RESID 14 (H): HA 4.370 4.370 4.176 0.194 RESID 14 (H): C 176.544 176.544 175.454 1.090 RESID 14 (H): CA 59.643 59.643 58.101 1.542 RESID 14 (H): CB 33.200 33.200 29.158 4.042 RESID 14 (H): H 9.230 9.230 9.019 0.211 RESID 15 (C): N 123.256 123.256 115.275 7.981 RESID 15 (C): HA 4.338 4.338 4.012 0.326 RESID 15 (C): C 176.772 176.772 176.267 0.505 RESID 15 (C): CA 61.739 61.739 60.641 1.098 RESID 15 (C): CB 28.384 28.384 28.132 0.252 RESID 15 (C): H 8.998 8.998 7.522 1.476 RESID 16 (C): N 124.783 124.783 120.377 4.406 RESID 16 (C): HA 4.028 4.028 4.288 -0.260 RESID 16 (C): C 175.419 175.419 175.258 0.161 RESID 16 (C): CA 62.136 62.136 60.667 1.469 RESID 16 (C): CB 31.117 31.117 26.971 4.146 RESID 16 (C): H 9.696 9.696 7.760 1.936 RESID 17 (S): N 114.378 114.378 111.786 2.592 RESID 17 (S): HA 3.846 3.846 3.848 -0.002 RESID 17 (S): C 173.950 173.950 173.316 0.634 RESID 17 (S): CA 58.872 58.872 59.731 -0.859 RESID 17 (S): CB 61.833 61.833 61.253 0.580 RESID 17 (S): H 8.038 8.038 8.189 -0.151 RESID 18 (V): N 111.467 111.467 118.459 -6.992 RESID 18 (V): HA 4.695 4.695 4.525 0.170 RESID 18 (V): C 173.907 173.907 174.770 -0.863 RESID 18 (V): CA 58.941 58.941 60.803 -1.861 RESID 18 (V): CB 36.829 36.829 35.707 1.122 RESID 18 (V): H 6.545 6.545 7.028 -0.483 RESID 19 (E): N 122.406 122.406 124.346 -1.940 RESID 19 (E): HA 5.301 5.301 4.843 0.458 RESID 19 (E): C 176.576 176.576 176.318 0.258 RESID 19 (E): CA 56.506 56.506 56.848 -0.342 RESID 19 (E): CB 30.540 30.540 30.787 -0.247 RESID 19 (E): H 8.336 8.336 8.699 -0.363 RESID 20 (I): N 117.814 117.814 120.410 -2.596 RESID 20 (I): HA 4.852 4.852 4.682 0.170 RESID 20 (I): C 175.365 175.365 173.631 1.734 RESID 20 (I): CA 58.848 58.848 59.744 -0.896 RESID 20 (I): CB 44.635 44.635 42.125 2.510 RESID 20 (I): H 8.611 8.611 8.743 -0.132 RESID 21 (V): N 124.372 124.372 119.943 4.429 RESID 21 (V): HA 4.720 4.720 4.863 -0.143 RESID 21 (V): C 174.800 174.800 174.354 0.446 RESID 21 (V): CA 59.430 59.430 58.970 0.460 RESID 21 (V): CB 32.452 32.452 32.072 0.381 RESID 21 (V): H 8.163 8.163 8.310 -0.147 RESID 22 (P): HA 4.326 4.326 4.372 -0.046 RESID 22 (P): C 175.375 175.375 176.439 -1.064 RESID 22 (P): CA 62.349 62.349 62.685 -0.336 RESID 22 (P): CB 32.405 32.405 32.124 0.280 RESID 23 (R): N 119.474 119.474 119.448 0.026 RESID 23 (R): HA 4.423 4.423 4.442 -0.019 RESID 23 (R): C 175.517 175.517 177.311 -1.794 RESID 23 (R): CA 55.929 55.929 54.547 1.382 RESID 23 (R): CB 30.470 30.470 29.636 0.834 RESID 23 (R): H 8.559 8.559 8.229 0.330 RESID 24 (L): N 127.793 127.793 121.754 6.039 RESID 24 (L): HA 4.215 4.215 3.321 0.894 RESID 24 (L): C 175.538 175.538 175.906 -0.368 RESID 24 (L): CA 52.858 52.858 58.474 -5.616 RESID 24 (L): CB 41.471 41.471 38.638 2.833 RESID 24 (L): H 8.417 8.417 8.364 0.053 RESID 25 (P): HA 4.266 4.266 4.088 0.178 RESID 25 (P): C 175.656 175.656 177.361 -1.705 RESID 25 (P): CA 63.683 63.683 64.807 -1.124 RESID 25 (P): CB 34.226 34.226 31.616 2.610 RESID 26 (D): N 121.550 121.550 114.265 7.285 RESID 26 (D): HA 4.533 4.533 4.765 -0.232 RESID 26 (D): C 176.117 176.117 175.146 0.971 RESID 26 (D): CA 56.318 56.318 54.174 2.144 RESID 26 (D): CB 40.804 40.804 43.603 -2.799 RESID 26 (D): H 8.620 8.620 7.862 0.758 RESID 27 (Y): N 114.752 114.752 117.590 -2.838 RESID 27 (Y): HA 3.341 3.341 4.078 -0.737 RESID 27 (Y): C 173.721 173.721 173.860 -0.139 RESID 27 (Y): CA 60.614 60.614 58.560 2.054 RESID 27 (Y): CB 34.602 34.602 36.028 -1.426 RESID 27 (Y): H 8.368 8.368 7.236 1.132 RESID 28 (I): N 114.886 114.886 113.827 1.059 RESID 28 (I): HA 4.699 4.699 4.573 0.126 RESID 28 (I): C 174.763 174.763 174.592 0.171 RESID 28 (I): CA 57.332 57.332 58.854 -1.522 RESID 28 (I): CB 41.965 41.965 40.682 1.283 RESID 28 (I): H 6.980 6.980 7.108 -0.128 RESID 29 (C): N 128.629 128.629 120.539 8.090 RESID 29 (C): HA 4.577 4.577 4.890 -0.313 RESID 29 (C): C 175.581 175.581 174.655 0.926 RESID 29 (C): CA 55.941 55.941 55.408 0.533 RESID 29 (C): CB 32.907 32.907 29.136 3.771 RESID 29 (C): H 8.652 8.652 8.503 0.149 RESID 30 (P): HA 4.491 4.491 4.418 0.073 RESID 30 (P): C 176.593 176.593 177.671 -1.078 RESID 30 (P): CA 64.074 64.074 64.643 -0.569 RESID 30 (P): CB 32.409 32.409 32.200 0.209 RESID 31 (R): N 124.318 124.318 117.520 6.798 RESID 31 (R): HA 4.415 4.415 4.244 0.171 RESID 31 (R): C 177.409 177.409 176.885 0.524 RESID 31 (R): CA 58.509 58.509 57.779 0.730 RESID 31 (R): CB 31.642 31.642 30.611 1.031 RESID 31 (R): H 9.638 9.638 7.727 1.911 RESID 32 (C): N 118.584 118.584 112.085 6.499 RESID 32 (C): HA 4.852 4.852 4.728 0.124 RESID 32 (C): C 176.332 176.332 175.024 1.308 RESID 32 (C): CA 58.567 58.567 57.473 1.094 RESID 32 (C): CB 32.641 32.641 28.693 3.948 RESID 32 (C): H 8.313 8.313 7.413 0.900 RESID 33 (E): N 119.064 119.064 121.265 -2.201 RESID 33 (E): HA 4.253 4.253 4.075 0.178 RESID 33 (E): C 174.816 174.816 174.954 -0.138 RESID 33 (E): CA 57.889 57.889 57.596 0.293 RESID 33 (E): CB 26.776 26.776 28.783 -2.007 RESID 33 (E): H 8.006 8.006 8.490 -0.484 RESID 34 (S): N 117.186 117.186 113.933 3.253 RESID 34 (S): HA 5.094 5.094 4.652 0.442 RESID 34 (S): C 174.178 174.178 175.138 -0.960 RESID 34 (S): CA 58.007 58.007 57.931 0.076 RESID 34 (S): CB 66.113 66.113 65.130 0.983 RESID 34 (S): H 8.596 8.596 7.478 1.118 RESID 35 (G): N 107.077 107.077 110.721 -3.644 RESID 35 (G): C 176.050 176.050 174.197 1.853 RESID 35 (G): CA 44.802 44.802 44.958 -0.156 RESID 35 (G): H 8.626 8.626 8.719 -0.093 RESID 36 (F): N 123.617 123.617 121.858 1.759 RESID 36 (F): HA 4.141 4.141 4.723 -0.582 RESID 36 (F): C 174.679 174.679 174.965 -0.286 RESID 36 (F): CA 57.258 57.258 56.892 0.366 RESID 36 (F): CB 37.714 37.714 38.487 -0.773 RESID 36 (F): H 8.276 8.276 7.557 0.719 RESID 37 (I): N 115.140 115.140 115.574 -0.434 RESID 37 (I): HA 5.912 5.912 5.004 0.908 RESID 37 (I): C 174.123 174.123 175.378 -1.255 RESID 37 (I): CA 57.928 57.928 59.325 -1.397 RESID 37 (I): CB 41.343 41.343 40.636 0.707 RESID 37 (I): H 7.726 7.726 7.190 0.536 RESID 38 (E): N 121.115 121.115 124.792 -3.677 RESID 38 (E): HA 5.002 5.002 4.694 0.307 RESID 38 (E): C 174.103 174.103 175.199 -1.096 RESID 38 (E): CA 54.517 54.517 54.194 0.323 RESID 38 (E): CB 35.512 35.512 32.447 3.066 RESID 38 (E): H 9.056 9.056 8.631 0.425 RESID 39 (E): N 128.638 128.638 125.249 3.389 RESID 39 (E): HA 3.749 3.749 3.697 0.052 RESID 39 (E): C 175.154 175.154 175.934 -0.780 RESID 39 (E): CA 56.707 56.707 55.796 0.911 RESID 39 (E): CB 30.099 30.099 29.700 0.399 RESID 39 (E): H 9.279 9.279 8.462 0.817 N HA C CA CB H RESID 1 (M): -1.174 0.154 -0.200 -0.326 -0.232 0.243 RESID 2 (A): 4.091 -0.173 1.010 0.866 -0.126 0.647 RESID 3 (E): -3.401 0.041 -0.144 -0.064 -0.090 -0.334 RESID 4 (A): 1.563 0.378 0.391 -0.523 2.097 0.154 RESID 5 (S): 0.563 0.264 -0.693 -0.350 -0.328 0.098 RESID 6 (P): ----- -0.080 1.376 0.932 -0.562 ----- RESID 7 (H): 4.931 0.113 -1.434 -0.026 -1.263 0.194 RESID 8 (P): ----- 0.251 0.350 -0.183 0.253 ----- RESID 9 (G): 4.574 ----- -0.413 0.644 ----- 0.275 RESID 10 (R): 0.222 0.461 0.709 -0.916 4.122 0.215 RESID 11 (Y): -3.117 0.111 -0.873 0.561 0.247 0.070 RESID 12 (F): 0.573 -0.098 -0.074 0.122 1.756 0.627 RESID 13 (C): -1.605 -0.489 0.811 2.066 4.035 -0.705 RESID 14 (H): 2.247 0.194 1.090 1.542 4.042 0.211 RESID 15 (C): 7.981 0.326 0.505 1.098 0.252 1.476 RESID 16 (C): 4.406 -0.260 0.161 1.469 4.146 1.936 RESID 17 (S): 2.592 -0.002 0.634 -0.859 0.580 -0.151 RESID 18 (V): -6.992 0.170 -0.863 -1.861 1.122 -0.483 RESID 19 (E): -1.940 0.458 0.258 -0.342 -0.247 -0.363 RESID 20 (I): -2.596 0.170 1.734 -0.896 2.510 -0.132 RESID 21 (V): 4.429 -0.143 0.446 0.460 0.381 -0.147 RESID 22 (P): ----- -0.046 -1.064 -0.336 0.280 ----- RESID 23 (R): 0.026 -0.019 -1.794 1.382 0.834 0.330 RESID 24 (L): 6.039 0.894 -0.368 -5.616 2.833 0.053 RESID 25 (P): ----- 0.178 -1.705 -1.124 2.610 ----- RESID 26 (D): 7.285 -0.232 0.971 2.144 -2.799 0.758 RESID 27 (Y): -2.838 -0.737 -0.139 2.054 -1.426 1.132 RESID 28 (I): 1.059 0.126 0.171 -1.522 1.283 -0.128 RESID 29 (C): 8.090 -0.313 0.926 0.533 3.771 0.149 RESID 30 (P): ----- 0.073 -1.078 -0.569 0.209 ----- RESID 31 (R): 6.798 0.171 0.524 0.730 1.031 1.911 RESID 32 (C): 6.499 0.124 1.308 1.094 3.948 0.900 RESID 33 (E): -2.201 0.178 -0.138 0.293 -2.007 -0.484 RESID 34 (S): 3.253 0.442 -0.960 0.076 0.983 1.118 RESID 35 (G): -3.644 ----- 1.853 -0.156 ----- -0.093 RESID 36 (F): 1.759 -0.582 -0.286 0.366 -0.773 0.719 RESID 37 (I): -0.434 0.908 -1.255 -1.397 0.707 0.536 RESID 38 (E): -3.677 0.307 -1.096 0.323 3.066 0.425 RESID 39 (E): 3.389 0.052 -0.780 0.911 0.399 0.817 DATA CS_STAT_INFO N RMS: 4.108 ppm Count: 34 Average Difference: -1.434 +/- 3.908 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 42 Average Difference: -0.068 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 40 Average Difference: 0.003 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 40 Average Difference: -0.060 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 2.041 ppm Count: 38 Average Difference: -0.990 +/- 1.809 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 34 Average Difference: -0.352 +/- 0.639 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.819 -0.185 RESID 0 (S): C 174.736 174.736 174.054 0.682 RESID 0 (S): CA 58.487 58.487 58.721 -0.234 RESID 0 (S): CB 64.077 64.077 63.634 0.443 RESID 1 (M): N 123.111 123.111 121.434 1.677 RESID 1 (M): HA 4.615 4.615 4.756 -0.141 RESID 1 (M): C 176.160 176.160 174.605 1.555 RESID 1 (M): CA 55.819 55.819 54.553 1.266 RESID 1 (M): CB 32.881 32.881 34.633 -1.752 RESID 1 (M): H 8.610 8.610 8.100 0.510 RESID 2 (A): N 125.727 125.727 123.887 1.840 RESID 2 (A): HA 4.415 4.415 4.523 -0.108 RESID 2 (A): C 177.793 177.793 177.755 0.038 RESID 2 (A): CA 52.835 52.835 51.731 1.104 RESID 2 (A): CB 19.350 19.350 18.542 0.808 RESID 2 (A): H 8.361 8.361 8.678 -0.317 RESID 3 (E): N 120.728 120.728 125.488 -4.760 RESID 3 (E): HA 4.368 4.368 4.259 0.109 RESID 3 (E): C 176.197 176.197 176.043 0.154 RESID 3 (E): CA 56.407 56.407 56.574 -0.167 RESID 3 (E): CB 30.586 30.586 27.748 2.838 RESID 3 (E): H 8.301 8.301 9.049 -0.748 RESID 4 (A): N 125.711 125.711 122.833 2.878 RESID 4 (A): HA 4.461 4.461 4.416 0.045 RESID 4 (A): C 177.520 177.520 177.582 -0.062 RESID 4 (A): CA 52.439 52.439 52.636 -0.197 RESID 4 (A): CB 19.551 19.551 19.764 -0.213 RESID 4 (A): H 8.311 8.311 8.164 0.147 RESID 5 (S): N 117.113 117.113 115.077 2.036 RESID 5 (S): HA 4.848 4.848 4.895 -0.047 RESID 5 (S): C 172.647 172.647 173.239 -0.592 RESID 5 (S): CA 56.392 56.392 54.654 1.738 RESID 5 (S): CB 63.475 63.475 63.455 0.020 RESID 5 (S): H 8.285 8.285 7.965 0.320 RESID 6 (P): HA 4.534 4.534 4.532 0.002 RESID 6 (P): C 176.521 176.521 176.295 0.226 RESID 6 (P): CA 63.367 63.367 63.682 -0.315 RESID 6 (P): CB 32.279 32.279 31.816 0.463 RESID 7 (H): N 120.118 120.118 113.494 6.624 RESID 7 (H): HA 5.088 5.088 4.482 0.606 RESID 7 (H): C 172.565 172.565 174.505 -1.940 RESID 7 (H): CA 53.536 53.536 55.623 -2.087 RESID 7 (H): CB 29.265 29.265 28.919 0.346 RESID 7 (H): H 8.523 8.523 8.348 0.175 RESID 8 (P): HA 4.627 4.627 4.607 0.020 RESID 8 (P): C 177.434 177.434 177.018 0.416 RESID 8 (P): CA 63.535 63.535 63.731 -0.196 RESID 8 (P): CB 32.395 32.395 31.794 0.601 RESID 9 (G): N 110.202 110.202 108.937 1.265 RESID 9 (G): C 172.999 172.999 173.945 -0.946 RESID 9 (G): CA 45.270 45.270 44.167 1.103 RESID 9 (G): H 8.652 8.652 8.719 -0.067 RESID 10 (R): N 120.708 120.708 122.450 -1.742 RESID 10 (R): HA 4.951 4.951 4.568 0.383 RESID 10 (R): C 175.187 175.187 175.237 -0.050 RESID 10 (R): CA 55.524 55.524 55.003 0.521 RESID 10 (R): CB 33.121 33.121 28.272 4.849 RESID 10 (R): H 8.320 8.320 7.488 0.832 RESID 11 (Y): N 120.662 120.662 123.882 -3.220 RESID 11 (Y): HA 5.420 5.420 5.354 0.066 RESID 11 (Y): C 173.769 173.769 174.846 -1.077 RESID 11 (Y): CA 56.744 56.744 56.610 0.134 RESID 11 (Y): CB 43.133 43.133 42.760 0.373 RESID 11 (Y): H 8.662 8.662 8.604 0.058 RESID 12 (F): N 121.892 121.892 120.741 1.151 RESID 12 (F): HA 4.932 4.932 4.996 -0.064 RESID 12 (F): C 173.732 173.732 173.346 0.386 RESID 12 (F): CA 56.909 56.909 56.827 0.082 RESID 12 (F): CB 44.139 44.139 43.078 1.061 RESID 12 (F): H 9.458 9.458 9.279 0.179 RESID 13 (C): N 127.548 127.548 129.003 -1.455 RESID 13 (C): HA 4.932 4.932 5.148 -0.216 RESID 13 (C): C 176.293 176.293 175.500 0.793 RESID 13 (C): CA 57.571 57.571 55.057 2.514 RESID 13 (C): CB 31.319 31.319 26.877 4.442 RESID 13 (C): H 7.847 7.847 8.215 -0.368 RESID 14 (H): N 126.180 126.180 124.343 1.837 RESID 14 (H): HA 4.370 4.370 4.207 0.163 RESID 14 (H): C 176.544 176.544 176.682 -0.138 RESID 14 (H): CA 59.643 59.643 58.650 0.994 RESID 14 (H): CB 33.200 33.200 28.619 4.581 RESID 14 (H): H 9.230 9.230 8.424 0.806 RESID 15 (C): N 123.256 123.256 118.200 5.056 RESID 15 (C): HA 4.338 4.338 4.147 0.191 RESID 15 (C): C 176.772 176.772 176.230 0.542 RESID 15 (C): CA 61.739 61.739 61.810 -0.072 RESID 15 (C): CB 28.384 28.384 26.428 1.956 RESID 15 (C): H 8.998 8.998 7.575 1.423 RESID 16 (C): N 124.783 124.783 119.266 5.517 RESID 16 (C): HA 4.028 4.028 4.242 -0.214 RESID 16 (C): C 175.419 175.419 175.607 -0.188 RESID 16 (C): CA 62.136 62.136 60.619 1.517 RESID 16 (C): CB 31.117 31.117 27.502 3.615 RESID 16 (C): H 9.696 9.696 7.896 1.800 RESID 17 (S): N 114.378 114.378 112.649 1.729 RESID 17 (S): HA 3.846 3.846 3.970 -0.124 RESID 17 (S): C 173.950 173.950 173.274 0.676 RESID 17 (S): CA 58.872 58.872 59.672 -0.799 RESID 17 (S): CB 61.833 61.833 61.241 0.592 RESID 17 (S): H 8.038 8.038 8.090 -0.052 RESID 18 (V): N 111.467 111.467 118.665 -7.198 RESID 18 (V): HA 4.695 4.695 4.551 0.144 RESID 18 (V): C 173.907 173.907 174.595 -0.688 RESID 18 (V): CA 58.941 58.941 60.752 -1.811 RESID 18 (V): CB 36.829 36.829 35.601 1.228 RESID 18 (V): H 6.545 6.545 6.923 -0.378 RESID 19 (E): N 122.406 122.406 125.017 -2.611 RESID 19 (E): HA 5.301 5.301 4.730 0.571 RESID 19 (E): C 176.576 176.576 175.876 0.700 RESID 19 (E): CA 56.506 56.506 56.818 -0.312 RESID 19 (E): CB 30.540 30.540 30.999 -0.459 RESID 19 (E): H 8.336 8.336 8.727 -0.391 RESID 20 (I): N 117.814 117.814 118.448 -0.634 RESID 20 (I): HA 4.852 4.852 4.713 0.139 RESID 20 (I): C 175.365 175.365 173.994 1.371 RESID 20 (I): CA 58.848 58.848 59.474 -0.626 RESID 20 (I): CB 44.635 44.635 41.877 2.758 RESID 20 (I): H 8.611 8.611 8.604 0.007 RESID 21 (V): N 124.372 124.372 120.490 3.882 RESID 21 (V): HA 4.720 4.720 4.920 -0.200 RESID 21 (V): C 174.800 174.800 174.462 0.338 RESID 21 (V): CA 59.430 59.430 58.907 0.523 RESID 21 (V): CB 32.452 32.452 32.432 0.020 RESID 21 (V): H 8.163 8.163 8.301 -0.138 RESID 22 (P): HA 4.326 4.326 4.390 -0.064 RESID 22 (P): C 175.375 175.375 176.310 -0.935 RESID 22 (P): CA 62.349 62.349 62.741 -0.392 RESID 22 (P): CB 32.405 32.405 32.153 0.252 RESID 23 (R): N 119.474 119.474 119.652 -0.178 RESID 23 (R): HA 4.423 4.423 4.373 0.050 RESID 23 (R): C 175.517 175.517 177.695 -2.178 RESID 23 (R): CA 55.929 55.929 54.700 1.228 RESID 23 (R): CB 30.470 30.470 29.596 0.874 RESID 23 (R): H 8.559 8.559 8.249 0.310 RESID 24 (L): N 127.793 127.793 121.945 5.848 RESID 24 (L): HA 4.215 4.215 3.457 0.758 RESID 24 (L): C 175.538 175.538 175.898 -0.360 RESID 24 (L): CA 52.858 52.858 58.517 -5.659 RESID 24 (L): CB 41.471 41.471 39.140 2.331 RESID 24 (L): H 8.417 8.417 8.298 0.119 RESID 25 (P): HA 4.266 4.266 4.251 0.015 RESID 25 (P): C 175.656 175.656 175.748 -0.092 RESID 25 (P): CA 63.683 63.683 64.332 -0.649 RESID 25 (P): CB 34.226 34.226 30.234 3.992 RESID 26 (D): N 121.550 121.550 117.384 4.166 RESID 26 (D): HA 4.533 4.533 4.579 -0.046 RESID 26 (D): C 176.117 176.117 174.836 1.281 RESID 26 (D): CA 56.318 56.318 54.760 1.558 RESID 26 (D): CB 40.804 40.804 41.996 -1.192 RESID 26 (D): H 8.620 8.620 8.084 0.536 RESID 27 (Y): N 114.752 114.752 118.191 -3.439 RESID 27 (Y): HA 3.341 3.341 4.051 -0.710 RESID 27 (Y): C 173.721 173.721 173.768 -0.047 RESID 27 (Y): CA 60.614 60.614 59.071 1.543 RESID 27 (Y): CB 34.602 34.602 36.492 -1.891 RESID 27 (Y): H 8.368 8.368 7.168 1.200 RESID 28 (I): N 114.886 114.886 113.108 1.778 RESID 28 (I): HA 4.699 4.699 4.462 0.237 RESID 28 (I): C 174.763 174.763 174.867 -0.104 RESID 28 (I): CA 57.332 57.332 58.580 -1.248 RESID 28 (I): CB 41.965 41.965 40.524 1.441 RESID 28 (I): H 6.980 6.980 7.415 -0.435 RESID 29 (C): N 128.629 128.629 120.404 8.225 RESID 29 (C): HA 4.577 4.577 4.866 -0.289 RESID 29 (C): C 175.581 175.581 174.588 0.993 RESID 29 (C): CA 55.941 55.941 55.407 0.534 RESID 29 (C): CB 32.907 32.907 28.985 3.922 RESID 29 (C): H 8.652 8.652 8.403 0.249 RESID 30 (P): HA 4.491 4.491 4.424 0.067 RESID 30 (P): C 176.593 176.593 177.117 -0.524 RESID 30 (P): CA 64.074 64.074 64.434 -0.360 RESID 30 (P): CB 32.409 32.409 32.015 0.394 RESID 31 (R): N 124.318 124.318 116.563 7.755 RESID 31 (R): HA 4.415 4.415 4.325 0.090 RESID 31 (R): C 177.409 177.409 176.516 0.893 RESID 31 (R): CA 58.509 58.509 56.973 1.536 RESID 31 (R): CB 31.642 31.642 30.766 0.876 RESID 31 (R): H 9.638 9.638 7.703 1.935 RESID 32 (C): N 118.584 118.584 110.551 8.033 RESID 32 (C): HA 4.852 4.852 4.683 0.169 RESID 32 (C): C 176.332 176.332 174.519 1.813 RESID 32 (C): CA 58.567 58.567 58.516 0.051 RESID 32 (C): CB 32.641 32.641 28.877 3.764 RESID 32 (C): H 8.313 8.313 7.214 1.099 RESID 33 (E): N 119.064 119.064 120.674 -1.610 RESID 33 (E): HA 4.253 4.253 3.978 0.275 RESID 33 (E): C 174.816 174.816 174.845 -0.029 RESID 33 (E): CA 57.889 57.889 57.609 0.280 RESID 33 (E): CB 26.776 26.776 28.482 -1.706 RESID 33 (E): H 8.006 8.006 8.528 -0.522 RESID 34 (S): N 117.186 117.186 114.602 2.584 RESID 34 (S): HA 5.094 5.094 4.492 0.602 RESID 34 (S): C 174.178 174.178 175.086 -0.908 RESID 34 (S): CA 58.007 58.007 58.360 -0.353 RESID 34 (S): CB 66.113 66.113 64.330 1.783 RESID 34 (S): H 8.596 8.596 7.453 1.143 RESID 35 (G): N 107.077 107.077 111.176 -4.099 RESID 35 (G): C 176.050 176.050 173.635 2.415 RESID 35 (G): CA 44.802 44.802 44.680 0.122 RESID 35 (G): H 8.626 8.626 8.585 0.041 RESID 36 (F): N 123.617 123.617 121.311 2.306 RESID 36 (F): HA 4.141 4.141 4.726 -0.585 RESID 36 (F): C 174.679 174.679 174.266 0.413 RESID 36 (F): CA 57.258 57.258 55.953 1.305 RESID 36 (F): CB 37.714 37.714 38.225 -0.511 RESID 36 (F): H 8.276 8.276 7.728 0.548 RESID 37 (I): N 115.140 115.140 114.781 0.359 RESID 37 (I): HA 5.912 5.912 5.055 0.857 RESID 37 (I): C 174.123 174.123 175.437 -1.314 RESID 37 (I): CA 57.928 57.928 59.237 -1.309 RESID 37 (I): CB 41.343 41.343 41.436 -0.093 RESID 37 (I): H 7.726 7.726 7.775 -0.049 RESID 38 (E): N 121.115 121.115 122.974 -1.859 RESID 38 (E): HA 5.002 5.002 4.698 0.304 RESID 38 (E): C 174.103 174.103 174.405 -0.302 RESID 38 (E): CA 54.517 54.517 53.872 0.645 RESID 38 (E): CB 35.512 35.512 32.612 2.900 RESID 38 (E): H 9.056 9.056 9.152 -0.096 RESID 39 (E): N 128.638 128.638 123.117 5.521 RESID 39 (E): HA 3.749 3.749 3.639 0.110 RESID 39 (E): C 175.154 175.154 175.922 -0.768 RESID 39 (E): CA 56.707 56.707 55.759 0.948 RESID 39 (E): CB 30.099 30.099 30.046 0.053 RESID 39 (E): H 9.279 9.279 8.489 0.790 N HA C CA CB H RESID 1 (M): 1.677 -0.141 1.555 1.266 -1.752 0.510 RESID 2 (A): 1.840 -0.108 0.038 1.104 0.808 -0.317 RESID 3 (E): -4.760 0.109 0.154 -0.167 2.838 -0.748 RESID 4 (A): 2.878 0.045 -0.062 -0.197 -0.213 0.147 RESID 5 (S): 2.036 -0.047 -0.592 1.738 0.020 0.320 RESID 6 (P): ----- 0.002 0.226 -0.315 0.463 ----- RESID 7 (H): 6.624 0.606 -1.940 -2.087 0.346 0.175 RESID 8 (P): ----- 0.020 0.416 -0.196 0.601 ----- RESID 9 (G): 1.265 ----- -0.946 1.103 ----- -0.067 RESID 10 (R): -1.742 0.383 -0.050 0.521 4.849 0.832 RESID 11 (Y): -3.220 0.066 -1.077 0.134 0.373 0.058 RESID 12 (F): 1.151 -0.064 0.386 0.082 1.061 0.179 RESID 13 (C): -1.455 -0.216 0.793 2.514 4.442 -0.368 RESID 14 (H): 1.837 0.163 -0.138 0.994 4.581 0.806 RESID 15 (C): 5.056 0.191 0.542 -0.072 1.956 1.423 RESID 16 (C): 5.517 -0.214 -0.188 1.517 3.615 1.800 RESID 17 (S): 1.729 -0.124 0.676 -0.799 0.592 -0.052 RESID 18 (V): -7.198 0.144 -0.688 -1.811 1.228 -0.378 RESID 19 (E): -2.611 0.571 0.700 -0.312 -0.459 -0.391 RESID 20 (I): -0.634 0.139 1.371 -0.626 2.758 0.007 RESID 21 (V): 3.882 -0.200 0.338 0.523 0.020 -0.138 RESID 22 (P): ----- -0.064 -0.935 -0.392 0.252 ----- RESID 23 (R): -0.178 0.050 -2.178 1.228 0.874 0.310 RESID 24 (L): 5.848 0.758 -0.360 -5.659 2.331 0.119 RESID 25 (P): ----- 0.015 -0.092 -0.649 3.992 ----- RESID 26 (D): 4.166 -0.046 1.281 1.558 -1.192 0.536 RESID 27 (Y): -3.439 -0.710 -0.047 1.543 -1.891 1.200 RESID 28 (I): 1.778 0.237 -0.104 -1.248 1.441 -0.435 RESID 29 (C): 8.225 -0.289 0.993 0.534 3.922 0.249 RESID 30 (P): ----- 0.067 -0.524 -0.360 0.394 ----- RESID 31 (R): 7.755 0.090 0.893 1.536 0.876 1.935 RESID 32 (C): 8.033 0.169 1.813 0.051 3.764 1.099 RESID 33 (E): -1.610 0.275 -0.029 0.280 -1.706 -0.522 RESID 34 (S): 2.584 0.602 -0.908 -0.353 1.783 1.143 RESID 35 (G): -4.099 ----- 2.415 0.122 ----- 0.041 RESID 36 (F): 2.306 -0.585 0.413 1.305 -0.511 0.548 RESID 37 (I): 0.359 0.857 -1.314 -1.309 -0.093 -0.049 RESID 38 (E): -1.859 0.304 -0.302 0.645 2.900 -0.096 RESID 39 (E): 5.521 0.110 -0.768 0.948 0.053 0.790 DATA CS_STAT_INFO N RMS: 4.074 ppm Count: 34 Average Difference: -1.449 +/- 3.865 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 42 Average Difference: -0.073 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 40 Average Difference: -0.061 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 1.364 ppm Count: 40 Average Difference: -0.112 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 2.172 ppm Count: 38 Average Difference: -1.204 +/- 1.832 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 34 Average Difference: -0.314 +/- 0.660 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.482 0.152 RESID 0 (S): C 174.736 174.736 175.227 -0.491 RESID 0 (S): CA 58.487 58.487 58.553 -0.066 RESID 0 (S): CB 64.077 64.077 63.376 0.701 RESID 1 (M): N 123.111 123.111 116.491 6.620 RESID 1 (M): HA 4.615 4.615 4.138 0.477 RESID 1 (M): C 176.160 176.160 175.816 0.344 RESID 1 (M): CA 55.819 55.819 55.874 -0.055 RESID 1 (M): CB 32.881 32.881 31.324 1.557 RESID 1 (M): H 8.610 8.610 8.157 0.453 RESID 2 (A): N 125.727 125.727 120.386 5.341 RESID 2 (A): HA 4.415 4.415 4.184 0.231 RESID 2 (A): C 177.793 177.793 178.146 -0.353 RESID 2 (A): CA 52.835 52.835 53.560 -0.725 RESID 2 (A): CB 19.350 19.350 18.940 0.410 RESID 2 (A): H 8.361 8.361 8.286 0.075 RESID 3 (E): N 120.728 120.728 118.925 1.803 RESID 3 (E): HA 4.368 4.368 4.450 -0.082 RESID 3 (E): C 176.197 176.197 175.396 0.801 RESID 3 (E): CA 56.407 56.407 56.144 0.263 RESID 3 (E): CB 30.586 30.586 28.937 1.649 RESID 3 (E): H 8.301 8.301 8.163 0.138 RESID 4 (A): N 125.711 125.711 127.524 -1.813 RESID 4 (A): HA 4.461 4.461 4.534 -0.073 RESID 4 (A): C 177.520 177.520 176.924 0.596 RESID 4 (A): CA 52.439 52.439 52.488 -0.049 RESID 4 (A): CB 19.551 19.551 19.910 -0.359 RESID 4 (A): H 8.311 8.311 8.220 0.091 RESID 5 (S): N 117.113 117.113 116.317 0.796 RESID 5 (S): HA 4.848 4.848 4.828 0.020 RESID 5 (S): C 172.647 172.647 171.952 0.695 RESID 5 (S): CA 56.392 56.392 55.474 0.918 RESID 5 (S): CB 63.475 63.475 63.568 -0.093 RESID 5 (S): H 8.285 8.285 8.199 0.086 RESID 6 (P): HA 4.534 4.534 4.452 0.082 RESID 6 (P): C 176.521 176.521 175.657 0.864 RESID 6 (P): CA 63.367 63.367 63.036 0.331 RESID 6 (P): CB 32.279 32.279 31.134 1.145 RESID 7 (H): N 120.118 120.118 122.861 -2.743 RESID 7 (H): HA 5.088 5.088 4.828 0.260 RESID 7 (H): C 172.565 172.565 173.646 -1.081 RESID 7 (H): CA 53.536 53.536 53.663 -0.127 RESID 7 (H): CB 29.265 29.265 32.535 -3.270 RESID 7 (H): H 8.523 8.523 7.881 0.642 RESID 8 (P): HA 4.627 4.627 4.565 0.062 RESID 8 (P): C 177.434 177.434 176.238 1.196 RESID 8 (P): CA 63.535 63.535 63.274 0.261 RESID 8 (P): CB 32.395 32.395 31.125 1.270 RESID 9 (G): N 110.202 110.202 107.834 2.368 RESID 9 (G): C 172.999 172.999 174.609 -1.610 RESID 9 (G): CA 45.270 45.270 44.758 0.512 RESID 9 (G): H 8.652 8.652 7.969 0.683 RESID 10 (R): N 120.708 120.708 123.439 -2.731 RESID 10 (R): HA 4.951 4.951 4.865 0.086 RESID 10 (R): C 175.187 175.187 174.800 0.387 RESID 10 (R): CA 55.524 55.524 54.739 0.785 RESID 10 (R): CB 33.121 33.121 28.512 4.609 RESID 10 (R): H 8.320 8.320 7.583 0.737 RESID 11 (Y): N 120.662 120.662 122.388 -1.726 RESID 11 (Y): HA 5.420 5.420 5.482 -0.062 RESID 11 (Y): C 173.769 173.769 174.826 -1.057 RESID 11 (Y): CA 56.744 56.744 56.471 0.273 RESID 11 (Y): CB 43.133 43.133 43.183 -0.050 RESID 11 (Y): H 8.662 8.662 8.519 0.143 RESID 12 (F): N 121.892 121.892 121.202 0.690 RESID 12 (F): HA 4.932 4.932 4.983 -0.051 RESID 12 (F): C 173.732 173.732 173.524 0.208 RESID 12 (F): CA 56.909 56.909 56.767 0.142 RESID 12 (F): CB 44.139 44.139 42.514 1.625 RESID 12 (F): H 9.458 9.458 8.896 0.562 RESID 13 (C): N 127.548 127.548 128.286 -0.738 RESID 13 (C): HA 4.932 4.932 5.483 -0.551 RESID 13 (C): C 176.293 176.293 174.575 1.718 RESID 13 (C): CA 57.571 57.571 55.608 1.963 RESID 13 (C): CB 31.319 31.319 29.273 2.046 RESID 13 (C): H 7.847 7.847 8.156 -0.309 RESID 14 (H): N 126.180 126.180 125.414 0.766 RESID 14 (H): HA 4.370 4.370 4.508 -0.138 RESID 14 (H): C 176.544 176.544 176.420 0.124 RESID 14 (H): CA 59.643 59.643 58.478 1.165 RESID 14 (H): CB 33.200 33.200 30.315 2.885 RESID 14 (H): H 9.230 9.230 9.106 0.124 RESID 15 (C): N 123.256 123.256 116.904 6.352 RESID 15 (C): HA 4.338 4.338 4.300 0.038 RESID 15 (C): C 176.772 176.772 176.203 0.569 RESID 15 (C): CA 61.739 61.739 60.544 1.194 RESID 15 (C): CB 28.384 28.384 28.562 -0.178 RESID 15 (C): H 8.998 8.998 8.236 0.762 RESID 16 (C): N 124.783 124.783 120.250 4.533 RESID 16 (C): HA 4.028 4.028 4.421 -0.393 RESID 16 (C): C 175.419 175.419 175.096 0.323 RESID 16 (C): CA 62.136 62.136 59.876 2.260 RESID 16 (C): CB 31.117 31.117 27.383 3.734 RESID 16 (C): H 9.696 9.696 7.778 1.918 RESID 17 (S): N 114.378 114.378 112.848 1.530 RESID 17 (S): HA 3.846 3.846 4.163 -0.317 RESID 17 (S): C 173.950 173.950 173.300 0.650 RESID 17 (S): CA 58.872 58.872 59.603 -0.731 RESID 17 (S): CB 61.833 61.833 60.874 0.959 RESID 17 (S): H 8.038 8.038 7.852 0.186 RESID 18 (V): N 111.467 111.467 112.819 -1.352 RESID 18 (V): HA 4.695 4.695 4.688 0.007 RESID 18 (V): C 173.907 173.907 174.138 -0.231 RESID 18 (V): CA 58.941 58.941 60.030 -1.089 RESID 18 (V): CB 36.829 36.829 34.575 2.254 RESID 18 (V): H 6.545 6.545 6.975 -0.430 RESID 19 (E): N 122.406 122.406 123.186 -0.780 RESID 19 (E): HA 5.301 5.301 4.722 0.579 RESID 19 (E): C 176.576 176.576 175.690 0.886 RESID 19 (E): CA 56.506 56.506 56.266 0.240 RESID 19 (E): CB 30.540 30.540 31.049 -0.509 RESID 19 (E): H 8.336 8.336 8.496 -0.160 RESID 20 (I): N 117.814 117.814 118.832 -1.018 RESID 20 (I): HA 4.852 4.852 4.661 0.191 RESID 20 (I): C 175.365 175.365 173.564 1.801 RESID 20 (I): CA 58.848 58.848 59.650 -0.802 RESID 20 (I): CB 44.635 44.635 42.110 2.525 RESID 20 (I): H 8.611 8.611 8.730 -0.119 RESID 21 (V): N 124.372 124.372 121.299 3.073 RESID 21 (V): HA 4.720 4.720 4.628 0.092 RESID 21 (V): C 174.800 174.800 174.304 0.496 RESID 21 (V): CA 59.430 59.430 58.645 0.785 RESID 21 (V): CB 32.452 32.452 32.179 0.273 RESID 21 (V): H 8.163 8.163 8.306 -0.143 RESID 22 (P): HA 4.326 4.326 4.395 -0.069 RESID 22 (P): C 175.375 175.375 176.552 -1.177 RESID 22 (P): CA 62.349 62.349 62.640 -0.291 RESID 22 (P): CB 32.405 32.405 32.251 0.154 RESID 23 (R): N 119.474 119.474 119.365 0.109 RESID 23 (R): HA 4.423 4.423 4.462 -0.039 RESID 23 (R): C 175.517 175.517 177.266 -1.749 RESID 23 (R): CA 55.929 55.929 54.510 1.419 RESID 23 (R): CB 30.470 30.470 29.726 0.744 RESID 23 (R): H 8.559 8.559 8.379 0.180 RESID 24 (L): N 127.793 127.793 122.463 5.330 RESID 24 (L): HA 4.215 4.215 3.293 0.922 RESID 24 (L): C 175.538 175.538 175.560 -0.022 RESID 24 (L): CA 52.858 52.858 58.297 -5.439 RESID 24 (L): CB 41.471 41.471 38.987 2.484 RESID 24 (L): H 8.417 8.417 8.302 0.115 RESID 25 (P): HA 4.266 4.266 4.098 0.168 RESID 25 (P): C 175.656 175.656 177.141 -1.485 RESID 25 (P): CA 63.683 63.683 64.742 -1.059 RESID 25 (P): CB 34.226 34.226 31.636 2.590 RESID 26 (D): N 121.550 121.550 114.098 7.452 RESID 26 (D): HA 4.533 4.533 4.782 -0.249 RESID 26 (D): C 176.117 176.117 175.048 1.069 RESID 26 (D): CA 56.318 56.318 54.174 2.144 RESID 26 (D): CB 40.804 40.804 43.741 -2.937 RESID 26 (D): H 8.620 8.620 7.860 0.760 RESID 27 (Y): N 114.752 114.752 117.503 -2.751 RESID 27 (Y): HA 3.341 3.341 4.053 -0.712 RESID 27 (Y): C 173.721 173.721 173.771 -0.050 RESID 27 (Y): CA 60.614 60.614 58.815 1.799 RESID 27 (Y): CB 34.602 34.602 36.450 -1.848 RESID 27 (Y): H 8.368 8.368 7.163 1.205 RESID 28 (I): N 114.886 114.886 113.062 1.824 RESID 28 (I): HA 4.699 4.699 4.491 0.208 RESID 28 (I): C 174.763 174.763 174.684 0.079 RESID 28 (I): CA 57.332 57.332 58.894 -1.562 RESID 28 (I): CB 41.965 41.965 40.251 1.714 RESID 28 (I): H 6.980 6.980 7.569 -0.589 RESID 29 (C): N 128.629 128.629 120.706 7.923 RESID 29 (C): HA 4.577 4.577 4.913 -0.336 RESID 29 (C): C 175.581 175.581 174.589 0.992 RESID 29 (C): CA 55.941 55.941 55.419 0.522 RESID 29 (C): CB 32.907 32.907 29.160 3.747 RESID 29 (C): H 8.652 8.652 8.536 0.116 RESID 30 (P): HA 4.491 4.491 4.464 0.027 RESID 30 (P): C 176.593 176.593 177.089 -0.496 RESID 30 (P): CA 64.074 64.074 64.452 -0.378 RESID 30 (P): CB 32.409 32.409 32.009 0.400 RESID 31 (R): N 124.318 124.318 116.970 7.348 RESID 31 (R): HA 4.415 4.415 4.310 0.105 RESID 31 (R): C 177.409 177.409 176.694 0.715 RESID 31 (R): CA 58.509 58.509 57.282 1.227 RESID 31 (R): CB 31.642 31.642 30.786 0.856 RESID 31 (R): H 9.638 9.638 7.730 1.908 RESID 32 (C): N 118.584 118.584 111.299 7.285 RESID 32 (C): HA 4.852 4.852 4.698 0.154 RESID 32 (C): C 176.332 176.332 174.050 2.282 RESID 32 (C): CA 58.567 58.567 57.901 0.666 RESID 32 (C): CB 32.641 32.641 29.005 3.636 RESID 32 (C): H 8.313 8.313 7.300 1.013 RESID 33 (E): N 119.064 119.064 120.473 -1.409 RESID 33 (E): HA 4.253 4.253 4.041 0.212 RESID 33 (E): C 174.816 174.816 175.205 -0.389 RESID 33 (E): CA 57.889 57.889 57.532 0.357 RESID 33 (E): CB 26.776 26.776 28.338 -1.562 RESID 33 (E): H 8.006 8.006 8.628 -0.622 RESID 34 (S): N 117.186 117.186 114.054 3.132 RESID 34 (S): HA 5.094 5.094 4.679 0.415 RESID 34 (S): C 174.178 174.178 174.816 -0.638 RESID 34 (S): CA 58.007 58.007 57.334 0.673 RESID 34 (S): CB 66.113 66.113 64.517 1.596 RESID 34 (S): H 8.596 8.596 7.621 0.975 RESID 35 (G): N 107.077 107.077 110.062 -2.985 RESID 35 (G): C 176.050 176.050 174.204 1.846 RESID 35 (G): CA 44.802 44.802 44.919 -0.117 RESID 35 (G): H 8.626 8.626 8.592 0.034 RESID 36 (F): N 123.617 123.617 123.010 0.607 RESID 36 (F): HA 4.141 4.141 4.596 -0.455 RESID 36 (F): C 174.679 174.679 174.536 0.143 RESID 36 (F): CA 57.258 57.258 56.255 1.003 RESID 36 (F): CB 37.714 37.714 37.630 0.084 RESID 36 (F): H 8.276 8.276 7.616 0.660 RESID 37 (I): N 115.140 115.140 115.366 -0.226 RESID 37 (I): HA 5.912 5.912 5.288 0.624 RESID 37 (I): C 174.123 174.123 175.493 -1.370 RESID 37 (I): CA 57.928 57.928 59.160 -1.232 RESID 37 (I): CB 41.343 41.343 40.578 0.765 RESID 37 (I): H 7.726 7.726 7.544 0.182 RESID 38 (E): N 121.115 121.115 124.825 -3.710 RESID 38 (E): HA 5.002 5.002 4.766 0.236 RESID 38 (E): C 174.103 174.103 175.066 -0.963 RESID 38 (E): CA 54.517 54.517 54.129 0.388 RESID 38 (E): CB 35.512 35.512 33.262 2.250 RESID 38 (E): H 9.056 9.056 8.850 0.206 RESID 39 (E): N 128.638 128.638 124.313 4.325 RESID 39 (E): HA 3.749 3.749 3.491 0.258 RESID 39 (E): C 175.154 175.154 175.721 -0.567 RESID 39 (E): CA 56.707 56.707 55.926 0.781 RESID 39 (E): CB 30.099 30.099 29.954 0.145 RESID 39 (E): H 9.279 9.279 8.588 0.691 N HA C CA CB H RESID 1 (M): 6.620 0.477 0.344 -0.055 1.557 0.453 RESID 2 (A): 5.341 0.231 -0.353 -0.725 0.410 0.075 RESID 3 (E): 1.803 -0.082 0.801 0.263 1.649 0.138 RESID 4 (A): -1.813 -0.073 0.596 -0.049 -0.359 0.091 RESID 5 (S): 0.796 0.020 0.695 0.918 -0.093 0.086 RESID 6 (P): ----- 0.082 0.864 0.331 1.145 ----- RESID 7 (H): -2.743 0.260 -1.081 -0.127 -3.270 0.642 RESID 8 (P): ----- 0.062 1.196 0.261 1.270 ----- RESID 9 (G): 2.368 ----- -1.610 0.512 ----- 0.683 RESID 10 (R): -2.731 0.086 0.387 0.785 4.609 0.737 RESID 11 (Y): -1.726 -0.062 -1.057 0.273 -0.050 0.143 RESID 12 (F): 0.690 -0.051 0.208 0.142 1.625 0.562 RESID 13 (C): -0.738 -0.551 1.718 1.963 2.046 -0.309 RESID 14 (H): 0.766 -0.138 0.124 1.165 2.885 0.124 RESID 15 (C): 6.352 0.038 0.569 1.194 -0.178 0.762 RESID 16 (C): 4.533 -0.393 0.323 2.260 3.734 1.918 RESID 17 (S): 1.530 -0.317 0.650 -0.731 0.959 0.186 RESID 18 (V): -1.352 0.007 -0.231 -1.089 2.254 -0.430 RESID 19 (E): -0.780 0.579 0.886 0.240 -0.509 -0.160 RESID 20 (I): -1.018 0.191 1.801 -0.802 2.525 -0.119 RESID 21 (V): 3.073 0.092 0.496 0.785 0.273 -0.143 RESID 22 (P): ----- -0.069 -1.177 -0.291 0.154 ----- RESID 23 (R): 0.109 -0.039 -1.749 1.419 0.744 0.180 RESID 24 (L): 5.330 0.922 -0.022 -5.439 2.484 0.115 RESID 25 (P): ----- 0.168 -1.485 -1.059 2.590 ----- RESID 26 (D): 7.452 -0.249 1.069 2.144 -2.937 0.760 RESID 27 (Y): -2.751 -0.712 -0.050 1.799 -1.848 1.205 RESID 28 (I): 1.824 0.208 0.079 -1.562 1.714 -0.589 RESID 29 (C): 7.923 -0.336 0.992 0.522 3.747 0.116 RESID 30 (P): ----- 0.027 -0.496 -0.378 0.400 ----- RESID 31 (R): 7.348 0.105 0.715 1.227 0.856 1.908 RESID 32 (C): 7.285 0.154 2.282 0.666 3.636 1.013 RESID 33 (E): -1.409 0.212 -0.389 0.357 -1.562 -0.622 RESID 34 (S): 3.132 0.415 -0.638 0.673 1.596 0.975 RESID 35 (G): -2.985 ----- 1.846 -0.117 ----- 0.034 RESID 36 (F): 0.607 -0.455 0.143 1.003 0.084 0.660 RESID 37 (I): -0.226 0.624 -1.370 -1.232 0.765 0.182 RESID 38 (E): -3.710 0.236 -0.963 0.388 2.250 0.206 RESID 39 (E): 4.325 0.258 -0.567 0.781 0.145 0.691 DATA CS_STAT_INFO N RMS: 3.831 ppm Count: 34 Average Difference: -1.624 +/- 3.522 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 42 Average Difference: -0.042 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 40 Average Difference: -0.126 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 40 Average Difference: -0.209 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.986 ppm Count: 38 Average Difference: -1.000 +/- 1.739 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 34 Average Difference: -0.361 +/- 0.594 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.079 0.555 RESID 0 (S): C 174.736 174.736 174.758 -0.022 RESID 0 (S): CA 58.487 58.487 60.342 -1.855 RESID 0 (S): CB 64.077 64.077 63.046 1.031 RESID 1 (M): N 123.111 123.111 119.953 3.158 RESID 1 (M): HA 4.615 4.615 4.794 -0.179 RESID 1 (M): C 176.160 176.160 177.108 -0.948 RESID 1 (M): CA 55.819 55.819 55.879 -0.060 RESID 1 (M): CB 32.881 32.881 35.020 -2.139 RESID 1 (M): H 8.610 8.610 8.092 0.518 RESID 2 (A): N 125.727 125.727 121.223 4.504 RESID 2 (A): HA 4.415 4.415 3.890 0.525 RESID 2 (A): C 177.793 177.793 177.887 -0.094 RESID 2 (A): CA 52.835 52.835 54.685 -1.850 RESID 2 (A): CB 19.350 19.350 16.842 2.508 RESID 2 (A): H 8.361 8.361 8.310 0.051 RESID 3 (E): N 120.728 120.728 119.907 0.821 RESID 3 (E): HA 4.368 4.368 4.415 -0.047 RESID 3 (E): C 176.197 176.197 175.901 0.296 RESID 3 (E): CA 56.407 56.407 56.306 0.101 RESID 3 (E): CB 30.586 30.586 32.041 -1.455 RESID 3 (E): H 8.301 8.301 8.500 -0.199 RESID 4 (A): N 125.711 125.711 120.493 5.218 RESID 4 (A): HA 4.461 4.461 4.533 -0.072 RESID 4 (A): C 177.520 177.520 175.542 1.978 RESID 4 (A): CA 52.439 52.439 52.325 0.114 RESID 4 (A): CB 19.551 19.551 21.125 -1.574 RESID 4 (A): H 8.311 8.311 7.543 0.768 RESID 5 (S): N 117.113 117.113 116.144 0.969 RESID 5 (S): HA 4.848 4.848 4.739 0.109 RESID 5 (S): C 172.647 172.647 172.367 0.280 RESID 5 (S): CA 56.392 56.392 55.842 0.550 RESID 5 (S): CB 63.475 63.475 63.297 0.178 RESID 5 (S): H 8.285 8.285 8.647 -0.362 RESID 6 (P): HA 4.534 4.534 4.497 0.037 RESID 6 (P): C 176.521 176.521 175.822 0.699 RESID 6 (P): CA 63.367 63.367 63.330 0.037 RESID 6 (P): CB 32.279 32.279 31.078 1.201 RESID 7 (H): N 120.118 120.118 121.808 -1.690 RESID 7 (H): HA 5.088 5.088 4.767 0.321 RESID 7 (H): C 172.565 172.565 174.016 -1.451 RESID 7 (H): CA 53.536 53.536 56.157 -2.621 RESID 7 (H): CB 29.265 29.265 29.504 -0.239 RESID 7 (H): H 8.523 8.523 8.241 0.282 RESID 8 (P): HA 4.627 4.627 4.600 0.027 RESID 8 (P): C 177.434 177.434 176.906 0.528 RESID 8 (P): CA 63.535 63.535 62.778 0.757 RESID 8 (P): CB 32.395 32.395 32.779 -0.384 RESID 9 (G): N 110.202 110.202 108.800 1.402 RESID 9 (G): C 172.999 172.999 174.599 -1.600 RESID 9 (G): CA 45.270 45.270 45.194 0.076 RESID 9 (G): H 8.652 8.652 8.552 0.100 RESID 10 (R): N 120.708 120.708 121.847 -1.139 RESID 10 (R): HA 4.951 4.951 4.637 0.314 RESID 10 (R): C 175.187 175.187 174.558 0.629 RESID 10 (R): CA 55.524 55.524 55.736 -0.212 RESID 10 (R): CB 33.121 33.121 29.659 3.462 RESID 10 (R): H 8.320 8.320 7.894 0.426 RESID 11 (Y): N 120.662 120.662 122.880 -2.218 RESID 11 (Y): HA 5.420 5.420 5.309 0.111 RESID 11 (Y): C 173.769 173.769 174.653 -0.884 RESID 11 (Y): CA 56.744 56.744 56.488 0.256 RESID 11 (Y): CB 43.133 43.133 42.859 0.274 RESID 11 (Y): H 8.662 8.662 8.466 0.196 RESID 12 (F): N 121.892 121.892 121.340 0.552 RESID 12 (F): HA 4.932 4.932 5.037 -0.105 RESID 12 (F): C 173.732 173.732 173.723 0.009 RESID 12 (F): CA 56.909 56.909 56.823 0.086 RESID 12 (F): CB 44.139 44.139 42.651 1.488 RESID 12 (F): H 9.458 9.458 8.935 0.523 RESID 13 (C): N 127.548 127.548 128.905 -1.357 RESID 13 (C): HA 4.932 4.932 5.343 -0.411 RESID 13 (C): C 176.293 176.293 175.364 0.929 RESID 13 (C): CA 57.571 57.571 55.377 2.194 RESID 13 (C): CB 31.319 31.319 27.750 3.569 RESID 13 (C): H 7.847 7.847 8.303 -0.456 RESID 14 (H): N 126.180 126.180 122.908 3.272 RESID 14 (H): HA 4.370 4.370 4.386 -0.016 RESID 14 (H): C 176.544 176.544 175.531 1.013 RESID 14 (H): CA 59.643 59.643 57.788 1.855 RESID 14 (H): CB 33.200 33.200 28.852 4.348 RESID 14 (H): H 9.230 9.230 8.654 0.576 RESID 15 (C): N 123.256 123.256 117.665 5.591 RESID 15 (C): HA 4.338 4.338 4.067 0.271 RESID 15 (C): C 176.772 176.772 176.014 0.758 RESID 15 (C): CA 61.739 61.739 62.328 -0.590 RESID 15 (C): CB 28.384 28.384 27.919 0.465 RESID 15 (C): H 8.998 8.998 7.414 1.584 RESID 16 (C): N 124.783 124.783 118.461 6.322 RESID 16 (C): HA 4.028 4.028 4.368 -0.340 RESID 16 (C): C 175.419 175.419 175.058 0.361 RESID 16 (C): CA 62.136 62.136 59.926 2.210 RESID 16 (C): CB 31.117 31.117 27.451 3.666 RESID 16 (C): H 9.696 9.696 7.712 1.984 RESID 17 (S): N 114.378 114.378 112.574 1.804 RESID 17 (S): HA 3.846 3.846 3.964 -0.118 RESID 17 (S): C 173.950 173.950 173.262 0.688 RESID 17 (S): CA 58.872 58.872 59.538 -0.666 RESID 17 (S): CB 61.833 61.833 61.751 0.082 RESID 17 (S): H 8.038 8.038 7.962 0.076 RESID 18 (V): N 111.467 111.467 118.900 -7.433 RESID 18 (V): HA 4.695 4.695 4.496 0.199 RESID 18 (V): C 173.907 173.907 174.692 -0.785 RESID 18 (V): CA 58.941 58.941 60.917 -1.976 RESID 18 (V): CB 36.829 36.829 35.699 1.130 RESID 18 (V): H 6.545 6.545 6.980 -0.435 RESID 19 (E): N 122.406 122.406 124.428 -2.022 RESID 19 (E): HA 5.301 5.301 4.861 0.440 RESID 19 (E): C 176.576 176.576 176.168 0.408 RESID 19 (E): CA 56.506 56.506 56.793 -0.287 RESID 19 (E): CB 30.540 30.540 30.934 -0.394 RESID 19 (E): H 8.336 8.336 8.709 -0.373 RESID 20 (I): N 117.814 117.814 119.049 -1.235 RESID 20 (I): HA 4.852 4.852 4.695 0.157 RESID 20 (I): C 175.365 175.365 173.602 1.763 RESID 20 (I): CA 58.848 58.848 59.978 -1.130 RESID 20 (I): CB 44.635 44.635 41.839 2.796 RESID 20 (I): H 8.611 8.611 8.854 -0.243 RESID 21 (V): N 124.372 124.372 121.452 2.920 RESID 21 (V): HA 4.720 4.720 4.525 0.195 RESID 21 (V): C 174.800 174.800 174.097 0.703 RESID 21 (V): CA 59.430 59.430 58.637 0.793 RESID 21 (V): CB 32.452 32.452 32.445 0.007 RESID 21 (V): H 8.163 8.163 8.292 -0.129 RESID 22 (P): HA 4.326 4.326 4.399 -0.073 RESID 22 (P): C 175.375 175.375 176.569 -1.194 RESID 22 (P): CA 62.349 62.349 62.593 -0.244 RESID 22 (P): CB 32.405 32.405 32.294 0.111 RESID 23 (R): N 119.474 119.474 119.687 -0.213 RESID 23 (R): HA 4.423 4.423 4.474 -0.051 RESID 23 (R): C 175.517 175.517 177.214 -1.697 RESID 23 (R): CA 55.929 55.929 54.357 1.572 RESID 23 (R): CB 30.470 30.470 29.858 0.612 RESID 23 (R): H 8.559 8.559 7.955 0.604 RESID 24 (L): N 127.793 127.793 121.847 5.946 RESID 24 (L): HA 4.215 4.215 3.243 0.972 RESID 24 (L): C 175.538 175.538 175.748 -0.210 RESID 24 (L): CA 52.858 52.858 58.905 -6.047 RESID 24 (L): CB 41.471 41.471 38.778 2.693 RESID 24 (L): H 8.417 8.417 8.327 0.090 RESID 25 (P): HA 4.266 4.266 4.109 0.157 RESID 25 (P): C 175.656 175.656 177.171 -1.515 RESID 25 (P): CA 63.683 63.683 65.032 -1.349 RESID 25 (P): CB 34.226 34.226 31.675 2.551 RESID 26 (D): N 121.550 121.550 112.987 8.563 RESID 26 (D): HA 4.533 4.533 4.787 -0.254 RESID 26 (D): C 176.117 176.117 175.506 0.611 RESID 26 (D): CA 56.318 56.318 54.054 2.264 RESID 26 (D): CB 40.804 40.804 43.278 -2.474 RESID 26 (D): H 8.620 8.620 7.890 0.730 RESID 27 (Y): N 114.752 114.752 117.226 -2.474 RESID 27 (Y): HA 3.341 3.341 4.053 -0.712 RESID 27 (Y): C 173.721 173.721 174.077 -0.356 RESID 27 (Y): CA 60.614 60.614 58.380 2.234 RESID 27 (Y): CB 34.602 34.602 35.963 -1.361 RESID 27 (Y): H 8.368 8.368 7.247 1.121 RESID 28 (I): N 114.886 114.886 113.613 1.273 RESID 28 (I): HA 4.699 4.699 4.590 0.109 RESID 28 (I): C 174.763 174.763 175.304 -0.541 RESID 28 (I): CA 57.332 57.332 58.689 -1.357 RESID 28 (I): CB 41.965 41.965 40.897 1.068 RESID 28 (I): H 6.980 6.980 7.196 -0.216 RESID 29 (C): N 128.629 128.629 120.871 7.758 RESID 29 (C): HA 4.577 4.577 4.849 -0.272 RESID 29 (C): C 175.581 175.581 174.202 1.379 RESID 29 (C): CA 55.941 55.941 55.486 0.455 RESID 29 (C): CB 32.907 32.907 29.206 3.700 RESID 29 (C): H 8.652 8.652 8.386 0.266 RESID 30 (P): HA 4.491 4.491 4.418 0.074 RESID 30 (P): C 176.593 176.593 177.580 -0.987 RESID 30 (P): CA 64.074 64.074 64.430 -0.356 RESID 30 (P): CB 32.409 32.409 32.154 0.255 RESID 31 (R): N 124.318 124.318 117.545 6.773 RESID 31 (R): HA 4.415 4.415 4.310 0.105 RESID 31 (R): C 177.409 177.409 176.421 0.988 RESID 31 (R): CA 58.509 58.509 57.212 1.297 RESID 31 (R): CB 31.642 31.642 30.720 0.922 RESID 31 (R): H 9.638 9.638 7.732 1.906 RESID 32 (C): N 118.584 118.584 110.588 7.996 RESID 32 (C): HA 4.852 4.852 4.646 0.206 RESID 32 (C): C 176.332 176.332 174.376 1.956 RESID 32 (C): CA 58.567 58.567 58.531 0.036 RESID 32 (C): CB 32.641 32.641 28.557 4.084 RESID 32 (C): H 8.313 8.313 7.227 1.086 RESID 33 (E): N 119.064 119.064 120.645 -1.581 RESID 33 (E): HA 4.253 4.253 4.040 0.213 RESID 33 (E): C 174.816 174.816 175.548 -0.732 RESID 33 (E): CA 57.889 57.889 57.279 0.610 RESID 33 (E): CB 26.776 26.776 28.063 -1.287 RESID 33 (E): H 8.006 8.006 8.598 -0.592 RESID 34 (S): N 117.186 117.186 113.498 3.688 RESID 34 (S): HA 5.094 5.094 4.650 0.444 RESID 34 (S): C 174.178 174.178 175.474 -1.296 RESID 34 (S): CA 58.007 58.007 57.371 0.636 RESID 34 (S): CB 66.113 66.113 65.214 0.899 RESID 34 (S): H 8.596 8.596 7.652 0.944 RESID 35 (G): N 107.077 107.077 108.649 -1.572 RESID 35 (G): C 176.050 176.050 174.385 1.665 RESID 35 (G): CA 44.802 44.802 44.705 0.097 RESID 35 (G): H 8.626 8.626 8.709 -0.083 RESID 36 (F): N 123.617 123.617 122.683 0.934 RESID 36 (F): HA 4.141 4.141 4.583 -0.442 RESID 36 (F): C 174.679 174.679 174.122 0.557 RESID 36 (F): CA 57.258 57.258 57.168 0.090 RESID 36 (F): CB 37.714 37.714 36.977 0.737 RESID 36 (F): H 8.276 8.276 7.443 0.833 RESID 37 (I): N 115.140 115.140 115.045 0.095 RESID 37 (I): HA 5.912 5.912 5.059 0.854 RESID 37 (I): C 174.123 174.123 175.361 -1.238 RESID 37 (I): CA 57.928 57.928 59.249 -1.321 RESID 37 (I): CB 41.343 41.343 40.495 0.848 RESID 37 (I): H 7.726 7.726 7.471 0.255 RESID 38 (E): N 121.115 121.115 124.092 -2.977 RESID 38 (E): HA 5.002 5.002 4.782 0.220 RESID 38 (E): C 174.103 174.103 175.179 -1.076 RESID 38 (E): CA 54.517 54.517 54.175 0.342 RESID 38 (E): CB 35.512 35.512 33.120 2.392 RESID 38 (E): H 9.056 9.056 8.709 0.347 RESID 39 (E): N 128.638 128.638 125.165 3.473 RESID 39 (E): HA 3.749 3.749 3.623 0.126 RESID 39 (E): C 175.154 175.154 175.712 -0.558 RESID 39 (E): CA 56.707 56.707 56.387 0.320 RESID 39 (E): CB 30.099 30.099 29.932 0.167 RESID 39 (E): H 9.279 9.279 8.651 0.628 N HA C CA CB H RESID 1 (M): 3.158 -0.179 -0.948 -0.060 -2.139 0.518 RESID 2 (A): 4.504 0.525 -0.094 -1.850 2.508 0.051 RESID 3 (E): 0.821 -0.047 0.296 0.101 -1.455 -0.199 RESID 4 (A): 5.218 -0.072 1.978 0.114 -1.574 0.768 RESID 5 (S): 0.969 0.109 0.280 0.550 0.178 -0.362 RESID 6 (P): ----- 0.037 0.699 0.037 1.201 ----- RESID 7 (H): -1.690 0.321 -1.451 -2.621 -0.239 0.282 RESID 8 (P): ----- 0.027 0.528 0.757 -0.384 ----- RESID 9 (G): 1.402 ----- -1.600 0.076 ----- 0.100 RESID 10 (R): -1.139 0.314 0.629 -0.212 3.462 0.426 RESID 11 (Y): -2.218 0.111 -0.884 0.256 0.274 0.196 RESID 12 (F): 0.552 -0.105 0.009 0.086 1.488 0.523 RESID 13 (C): -1.357 -0.411 0.929 2.194 3.569 -0.456 RESID 14 (H): 3.272 -0.016 1.013 1.855 4.348 0.576 RESID 15 (C): 5.591 0.271 0.758 -0.590 0.465 1.584 RESID 16 (C): 6.322 -0.340 0.361 2.210 3.666 1.984 RESID 17 (S): 1.804 -0.118 0.688 -0.666 0.082 0.076 RESID 18 (V): -7.433 0.199 -0.785 -1.976 1.130 -0.435 RESID 19 (E): -2.022 0.440 0.408 -0.287 -0.394 -0.373 RESID 20 (I): -1.235 0.157 1.763 -1.130 2.796 -0.243 RESID 21 (V): 2.920 0.195 0.703 0.793 0.007 -0.129 RESID 22 (P): ----- -0.073 -1.194 -0.244 0.111 ----- RESID 23 (R): -0.213 -0.051 -1.697 1.572 0.612 0.604 RESID 24 (L): 5.946 0.972 -0.210 -6.047 2.693 0.090 RESID 25 (P): ----- 0.157 -1.515 -1.349 2.551 ----- RESID 26 (D): 8.563 -0.254 0.611 2.264 -2.474 0.730 RESID 27 (Y): -2.474 -0.712 -0.356 2.234 -1.361 1.121 RESID 28 (I): 1.273 0.109 -0.541 -1.357 1.068 -0.216 RESID 29 (C): 7.758 -0.272 1.379 0.455 3.700 0.266 RESID 30 (P): ----- 0.074 -0.987 -0.356 0.255 ----- RESID 31 (R): 6.773 0.105 0.988 1.297 0.922 1.906 RESID 32 (C): 7.996 0.206 1.956 0.036 4.084 1.086 RESID 33 (E): -1.581 0.213 -0.732 0.610 -1.287 -0.592 RESID 34 (S): 3.688 0.444 -1.296 0.636 0.899 0.944 RESID 35 (G): -1.572 ----- 1.665 0.097 ----- -0.083 RESID 36 (F): 0.934 -0.442 0.557 0.090 0.737 0.833 RESID 37 (I): 0.095 0.854 -1.238 -1.321 0.848 0.255 RESID 38 (E): -2.977 0.220 -1.076 0.342 2.392 0.347 RESID 39 (E): 3.473 0.126 -0.558 0.320 0.167 0.628 DATA CS_STAT_INFO N RMS: 4.036 ppm Count: 34 Average Difference: -1.680 +/- 3.724 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 42 Average Difference: -0.081 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 40 Average Difference: -0.025 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.518 ppm Count: 40 Average Difference: 0.073 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 1.994 ppm Count: 38 Average Difference: -0.946 +/- 1.779 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 34 Average Difference: -0.377 +/- 0.647 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.343 0.291 RESID 0 (S): C 174.736 174.736 174.898 -0.162 RESID 0 (S): CA 58.487 58.487 59.288 -0.801 RESID 0 (S): CB 64.077 64.077 63.685 0.392 RESID 1 (M): N 123.111 123.111 119.533 3.578 RESID 1 (M): HA 4.615 4.615 4.835 -0.220 RESID 1 (M): C 176.160 176.160 174.476 1.684 RESID 1 (M): CA 55.819 55.819 55.452 0.367 RESID 1 (M): CB 32.881 32.881 33.884 -1.003 RESID 1 (M): H 8.610 8.610 7.676 0.934 RESID 2 (A): N 125.727 125.727 126.125 -0.398 RESID 2 (A): HA 4.415 4.415 4.448 -0.033 RESID 2 (A): C 177.793 177.793 176.351 1.442 RESID 2 (A): CA 52.835 52.835 51.936 0.899 RESID 2 (A): CB 19.350 19.350 20.616 -1.266 RESID 2 (A): H 8.361 8.361 8.131 0.230 RESID 3 (E): N 120.728 120.728 121.948 -1.220 RESID 3 (E): HA 4.368 4.368 4.395 -0.027 RESID 3 (E): C 176.197 176.197 177.329 -1.132 RESID 3 (E): CA 56.407 56.407 56.042 0.365 RESID 3 (E): CB 30.586 30.586 30.177 0.409 RESID 3 (E): H 8.301 8.301 8.533 -0.232 RESID 4 (A): N 125.711 125.711 124.635 1.076 RESID 4 (A): HA 4.461 4.461 4.123 0.338 RESID 4 (A): C 177.520 177.520 176.795 0.725 RESID 4 (A): CA 52.439 52.439 52.434 0.005 RESID 4 (A): CB 19.551 19.551 18.089 1.462 RESID 4 (A): H 8.311 8.311 8.398 -0.087 RESID 5 (S): N 117.113 117.113 117.671 -0.558 RESID 5 (S): HA 4.848 4.848 4.436 0.412 RESID 5 (S): C 172.647 172.647 173.140 -0.493 RESID 5 (S): CA 56.392 56.392 57.305 -0.913 RESID 5 (S): CB 63.475 63.475 63.809 -0.334 RESID 5 (S): H 8.285 8.285 8.190 0.095 RESID 6 (P): HA 4.534 4.534 4.551 -0.017 RESID 6 (P): C 176.521 176.521 177.247 -0.726 RESID 6 (P): CA 63.367 63.367 63.312 0.055 RESID 6 (P): CB 32.279 32.279 31.398 0.881 RESID 7 (H): N 120.118 120.118 125.117 -4.999 RESID 7 (H): HA 5.088 5.088 4.419 0.669 RESID 7 (H): C 172.565 172.565 175.453 -2.888 RESID 7 (H): CA 53.536 53.536 60.961 -7.425 RESID 7 (H): CB 29.265 29.265 28.040 1.225 RESID 7 (H): H 8.523 8.523 8.433 0.090 RESID 8 (P): HA 4.627 4.627 4.624 0.003 RESID 8 (P): C 177.434 177.434 176.298 1.136 RESID 8 (P): CA 63.535 63.535 62.860 0.675 RESID 8 (P): CB 32.395 32.395 30.897 1.498 RESID 9 (G): N 110.202 110.202 106.886 3.316 RESID 9 (G): C 172.999 172.999 174.220 -1.221 RESID 9 (G): CA 45.270 45.270 44.823 0.447 RESID 9 (G): H 8.652 8.652 7.632 1.020 RESID 10 (R): N 120.708 120.708 124.367 -3.659 RESID 10 (R): HA 4.951 4.951 4.406 0.545 RESID 10 (R): C 175.187 175.187 174.519 0.668 RESID 10 (R): CA 55.524 55.524 56.231 -0.707 RESID 10 (R): CB 33.121 33.121 28.525 4.596 RESID 10 (R): H 8.320 8.320 7.710 0.610 RESID 11 (Y): N 120.662 120.662 123.432 -2.770 RESID 11 (Y): HA 5.420 5.420 5.465 -0.045 RESID 11 (Y): C 173.769 173.769 174.781 -1.012 RESID 11 (Y): CA 56.744 56.744 56.248 0.495 RESID 11 (Y): CB 43.133 43.133 42.839 0.294 RESID 11 (Y): H 8.662 8.662 8.471 0.191 RESID 12 (F): N 121.892 121.892 121.139 0.753 RESID 12 (F): HA 4.932 4.932 5.014 -0.082 RESID 12 (F): C 173.732 173.732 173.520 0.212 RESID 12 (F): CA 56.909 56.909 56.919 -0.010 RESID 12 (F): CB 44.139 44.139 42.863 1.276 RESID 12 (F): H 9.458 9.458 9.163 0.295 RESID 13 (C): N 127.548 127.548 128.515 -0.967 RESID 13 (C): HA 4.932 4.932 5.539 -0.607 RESID 13 (C): C 176.293 176.293 175.477 0.816 RESID 13 (C): CA 57.571 57.571 55.335 2.236 RESID 13 (C): CB 31.319 31.319 28.366 2.953 RESID 13 (C): H 7.847 7.847 8.253 -0.406 RESID 14 (H): N 126.180 126.180 122.568 3.612 RESID 14 (H): HA 4.370 4.370 4.421 -0.051 RESID 14 (H): C 176.544 176.544 176.559 -0.015 RESID 14 (H): CA 59.643 59.643 58.544 1.099 RESID 14 (H): CB 33.200 33.200 29.149 4.051 RESID 14 (H): H 9.230 9.230 8.690 0.540 RESID 15 (C): N 123.256 123.256 117.264 5.992 RESID 15 (C): HA 4.338 4.338 4.109 0.229 RESID 15 (C): C 176.772 176.772 175.821 0.951 RESID 15 (C): CA 61.739 61.739 60.849 0.890 RESID 15 (C): CB 28.384 28.384 26.841 1.543 RESID 15 (C): H 8.998 8.998 7.547 1.451 RESID 16 (C): N 124.783 124.783 120.315 4.468 RESID 16 (C): HA 4.028 4.028 4.281 -0.253 RESID 16 (C): C 175.419 175.419 175.713 -0.294 RESID 16 (C): CA 62.136 62.136 60.867 1.269 RESID 16 (C): CB 31.117 31.117 27.067 4.050 RESID 16 (C): H 9.696 9.696 7.968 1.728 RESID 17 (S): N 114.378 114.378 112.437 1.941 RESID 17 (S): HA 3.846 3.846 4.025 -0.179 RESID 17 (S): C 173.950 173.950 173.182 0.768 RESID 17 (S): CA 58.872 58.872 59.873 -1.001 RESID 17 (S): CB 61.833 61.833 60.728 1.105 RESID 17 (S): H 8.038 8.038 7.916 0.122 RESID 18 (V): N 111.467 111.467 118.579 -7.112 RESID 18 (V): HA 4.695 4.695 4.560 0.135 RESID 18 (V): C 173.907 173.907 174.596 -0.689 RESID 18 (V): CA 58.941 58.941 60.092 -1.151 RESID 18 (V): CB 36.829 36.829 35.880 0.949 RESID 18 (V): H 6.545 6.545 6.916 -0.371 RESID 19 (E): N 122.406 122.406 125.070 -2.664 RESID 19 (E): HA 5.301 5.301 4.722 0.579 RESID 19 (E): C 176.576 176.576 175.804 0.772 RESID 19 (E): CA 56.506 56.506 56.883 -0.377 RESID 19 (E): CB 30.540 30.540 30.941 -0.401 RESID 19 (E): H 8.336 8.336 8.769 -0.433 RESID 20 (I): N 117.814 117.814 119.063 -1.249 RESID 20 (I): HA 4.852 4.852 4.697 0.155 RESID 20 (I): C 175.365 175.365 173.729 1.636 RESID 20 (I): CA 58.848 58.848 59.689 -0.841 RESID 20 (I): CB 44.635 44.635 42.059 2.576 RESID 20 (I): H 8.611 8.611 8.861 -0.250 RESID 21 (V): N 124.372 124.372 121.085 3.287 RESID 21 (V): HA 4.720 4.720 4.961 -0.241 RESID 21 (V): C 174.800 174.800 174.202 0.598 RESID 21 (V): CA 59.430 59.430 58.690 0.740 RESID 21 (V): CB 32.452 32.452 33.160 -0.708 RESID 21 (V): H 8.163 8.163 8.343 -0.180 RESID 22 (P): HA 4.326 4.326 4.473 -0.147 RESID 22 (P): C 175.375 175.375 176.198 -0.823 RESID 22 (P): CA 62.349 62.349 62.637 -0.288 RESID 22 (P): CB 32.405 32.405 32.171 0.234 RESID 23 (R): N 119.474 119.474 120.257 -0.783 RESID 23 (R): HA 4.423 4.423 4.472 -0.049 RESID 23 (R): C 175.517 175.517 177.091 -1.574 RESID 23 (R): CA 55.929 55.929 54.744 1.185 RESID 23 (R): CB 30.470 30.470 29.834 0.636 RESID 23 (R): H 8.559 8.559 8.099 0.460 RESID 24 (L): N 127.793 127.793 122.567 5.226 RESID 24 (L): HA 4.215 4.215 3.381 0.834 RESID 24 (L): C 175.538 175.538 175.805 -0.267 RESID 24 (L): CA 52.858 52.858 58.652 -5.794 RESID 24 (L): CB 41.471 41.471 39.028 2.443 RESID 24 (L): H 8.417 8.417 8.399 0.018 RESID 25 (P): HA 4.266 4.266 4.079 0.187 RESID 25 (P): C 175.656 175.656 176.906 -1.250 RESID 25 (P): CA 63.683 63.683 65.002 -1.319 RESID 25 (P): CB 34.226 34.226 31.534 2.692 RESID 26 (D): N 121.550 121.550 114.199 7.351 RESID 26 (D): HA 4.533 4.533 4.737 -0.204 RESID 26 (D): C 176.117 176.117 174.767 1.350 RESID 26 (D): CA 56.318 56.318 53.971 2.347 RESID 26 (D): CB 40.804 40.804 42.426 -1.622 RESID 26 (D): H 8.620 8.620 7.703 0.917 RESID 27 (Y): N 114.752 114.752 115.138 -0.386 RESID 27 (Y): HA 3.341 3.341 4.083 -0.742 RESID 27 (Y): C 173.721 173.721 174.221 -0.500 RESID 27 (Y): CA 60.614 60.614 58.178 2.436 RESID 27 (Y): CB 34.602 34.602 35.717 -1.115 RESID 27 (Y): H 8.368 8.368 7.022 1.346 RESID 28 (I): N 114.886 114.886 113.979 0.907 RESID 28 (I): HA 4.699 4.699 4.499 0.200 RESID 28 (I): C 174.763 174.763 174.883 -0.120 RESID 28 (I): CA 57.332 57.332 59.575 -2.243 RESID 28 (I): CB 41.965 41.965 39.327 2.638 RESID 28 (I): H 6.980 6.980 7.294 -0.314 RESID 29 (C): N 128.629 128.629 120.927 7.702 RESID 29 (C): HA 4.577 4.577 4.876 -0.299 RESID 29 (C): C 175.581 175.581 174.627 0.954 RESID 29 (C): CA 55.941 55.941 55.383 0.558 RESID 29 (C): CB 32.907 32.907 29.157 3.750 RESID 29 (C): H 8.652 8.652 8.462 0.190 RESID 30 (P): HA 4.491 4.491 4.460 0.031 RESID 30 (P): C 176.593 176.593 177.175 -0.582 RESID 30 (P): CA 64.074 64.074 64.501 -0.427 RESID 30 (P): CB 32.409 32.409 32.013 0.397 RESID 31 (R): N 124.318 124.318 117.016 7.302 RESID 31 (R): HA 4.415 4.415 4.254 0.161 RESID 31 (R): C 177.409 177.409 177.141 0.268 RESID 31 (R): CA 58.509 58.509 57.725 0.784 RESID 31 (R): CB 31.642 31.642 30.718 0.924 RESID 31 (R): H 9.638 9.638 7.719 1.919 RESID 32 (C): N 118.584 118.584 112.473 6.111 RESID 32 (C): HA 4.852 4.852 4.746 0.106 RESID 32 (C): C 176.332 176.332 174.109 2.223 RESID 32 (C): CA 58.567 58.567 57.640 0.927 RESID 32 (C): CB 32.641 32.641 29.083 3.558 RESID 32 (C): H 8.313 8.313 7.675 0.638 RESID 33 (E): N 119.064 119.064 120.718 -1.654 RESID 33 (E): HA 4.253 4.253 4.021 0.232 RESID 33 (E): C 174.816 174.816 174.747 0.069 RESID 33 (E): CA 57.889 57.889 57.477 0.412 RESID 33 (E): CB 26.776 26.776 28.473 -1.697 RESID 33 (E): H 8.006 8.006 8.496 -0.490 RESID 34 (S): N 117.186 117.186 113.835 3.351 RESID 34 (S): HA 5.094 5.094 4.665 0.429 RESID 34 (S): C 174.178 174.178 175.102 -0.924 RESID 34 (S): CA 58.007 58.007 57.787 0.220 RESID 34 (S): CB 66.113 66.113 65.032 1.081 RESID 34 (S): H 8.596 8.596 7.492 1.104 RESID 35 (G): N 107.077 107.077 110.472 -3.395 RESID 35 (G): C 176.050 176.050 173.938 2.112 RESID 35 (G): CA 44.802 44.802 44.894 -0.092 RESID 35 (G): H 8.626 8.626 8.729 -0.103 RESID 36 (F): N 123.617 123.617 121.918 1.699 RESID 36 (F): HA 4.141 4.141 4.745 -0.604 RESID 36 (F): C 174.679 174.679 174.682 -0.003 RESID 36 (F): CA 57.258 57.258 56.597 0.661 RESID 36 (F): CB 37.714 37.714 38.654 -0.940 RESID 36 (F): H 8.276 8.276 7.612 0.664 RESID 37 (I): N 115.140 115.140 115.526 -0.386 RESID 37 (I): HA 5.912 5.912 5.193 0.719 RESID 37 (I): C 174.123 174.123 175.355 -1.232 RESID 37 (I): CA 57.928 57.928 59.150 -1.222 RESID 37 (I): CB 41.343 41.343 41.528 -0.185 RESID 37 (I): H 7.726 7.726 7.238 0.488 RESID 38 (E): N 121.115 121.115 124.186 -3.071 RESID 38 (E): HA 5.002 5.002 4.762 0.240 RESID 38 (E): C 174.103 174.103 175.109 -1.006 RESID 38 (E): CA 54.517 54.517 54.162 0.355 RESID 38 (E): CB 35.512 35.512 32.969 2.543 RESID 38 (E): H 9.056 9.056 8.962 0.094 RESID 39 (E): N 128.638 128.638 124.562 4.076 RESID 39 (E): HA 3.749 3.749 3.857 -0.108 RESID 39 (E): C 175.154 175.154 176.026 -0.872 RESID 39 (E): CA 56.707 56.707 55.762 0.945 RESID 39 (E): CB 30.099 30.099 29.818 0.281 RESID 39 (E): H 9.279 9.279 8.524 0.755 N HA C CA CB H RESID 1 (M): 3.578 -0.220 1.684 0.367 -1.003 0.934 RESID 2 (A): -0.398 -0.033 1.442 0.899 -1.266 0.230 RESID 3 (E): -1.220 -0.027 -1.132 0.365 0.409 -0.232 RESID 4 (A): 1.076 0.338 0.725 0.005 1.462 -0.087 RESID 5 (S): -0.558 0.412 -0.493 -0.913 -0.334 0.095 RESID 6 (P): ----- -0.017 -0.726 0.055 0.881 ----- RESID 7 (H): -4.999 0.669 -2.888 -7.425 1.225 0.090 RESID 8 (P): ----- 0.003 1.136 0.675 1.498 ----- RESID 9 (G): 3.316 ----- -1.221 0.447 ----- 1.020 RESID 10 (R): -3.659 0.545 0.668 -0.707 4.596 0.610 RESID 11 (Y): -2.770 -0.045 -1.012 0.495 0.294 0.191 RESID 12 (F): 0.753 -0.082 0.212 -0.010 1.276 0.295 RESID 13 (C): -0.967 -0.607 0.816 2.236 2.953 -0.406 RESID 14 (H): 3.612 -0.051 -0.015 1.099 4.051 0.540 RESID 15 (C): 5.992 0.229 0.951 0.890 1.543 1.451 RESID 16 (C): 4.468 -0.253 -0.294 1.269 4.050 1.728 RESID 17 (S): 1.941 -0.179 0.768 -1.001 1.105 0.122 RESID 18 (V): -7.112 0.135 -0.689 -1.151 0.949 -0.371 RESID 19 (E): -2.664 0.579 0.772 -0.377 -0.401 -0.433 RESID 20 (I): -1.249 0.155 1.636 -0.841 2.576 -0.250 RESID 21 (V): 3.287 -0.241 0.598 0.740 -0.708 -0.180 RESID 22 (P): ----- -0.147 -0.823 -0.288 0.234 ----- RESID 23 (R): -0.783 -0.049 -1.574 1.185 0.636 0.460 RESID 24 (L): 5.226 0.834 -0.267 -5.794 2.443 0.018 RESID 25 (P): ----- 0.187 -1.250 -1.319 2.692 ----- RESID 26 (D): 7.351 -0.204 1.350 2.347 -1.622 0.917 RESID 27 (Y): -0.386 -0.742 -0.500 2.436 -1.115 1.346 RESID 28 (I): 0.907 0.200 -0.120 -2.243 2.638 -0.314 RESID 29 (C): 7.702 -0.299 0.954 0.558 3.750 0.190 RESID 30 (P): ----- 0.031 -0.582 -0.427 0.397 ----- RESID 31 (R): 7.302 0.161 0.268 0.784 0.924 1.919 RESID 32 (C): 6.111 0.106 2.223 0.927 3.558 0.638 RESID 33 (E): -1.654 0.232 0.069 0.412 -1.697 -0.490 RESID 34 (S): 3.351 0.429 -0.924 0.220 1.081 1.104 RESID 35 (G): -3.395 ----- 2.112 -0.092 ----- -0.103 RESID 36 (F): 1.699 -0.604 -0.003 0.661 -0.940 0.664 RESID 37 (I): -0.386 0.719 -1.232 -1.222 -0.185 0.488 RESID 38 (E): -3.071 0.240 -1.006 0.355 2.543 0.094 RESID 39 (E): 4.076 -0.108 -0.872 0.945 0.281 0.755 DATA CS_STAT_INFO N RMS: 3.853 ppm Count: 34 Average Difference: -1.073 +/- 3.756 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 42 Average Difference: -0.046 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 40 Average Difference: -0.015 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.802 ppm Count: 40 Average Difference: 0.106 +/- 1.821 ppm DATA CS_STAT_INFO CB RMS: 1.984 ppm Count: 38 Average Difference: -1.083 +/- 1.685 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 34 Average Difference: -0.383 +/- 0.636 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.390 0.244 RESID 0 (S): C 174.736 174.736 175.634 -0.898 RESID 0 (S): CA 58.487 58.487 58.944 -0.457 RESID 0 (S): CB 64.077 64.077 63.643 0.434 RESID 1 (M): N 123.111 123.111 122.060 1.051 RESID 1 (M): HA 4.615 4.615 4.605 0.010 RESID 1 (M): C 176.160 176.160 174.782 1.378 RESID 1 (M): CA 55.819 55.819 54.723 1.096 RESID 1 (M): CB 32.881 32.881 31.895 0.986 RESID 1 (M): H 8.610 8.610 7.964 0.646 RESID 2 (A): N 125.727 125.727 126.062 -0.335 RESID 2 (A): HA 4.415 4.415 4.507 -0.092 RESID 2 (A): C 177.793 177.793 176.928 0.865 RESID 2 (A): CA 52.835 52.835 51.950 0.885 RESID 2 (A): CB 19.350 19.350 18.033 1.317 RESID 2 (A): H 8.361 8.361 8.589 -0.228 RESID 3 (E): N 120.728 120.728 123.161 -2.433 RESID 3 (E): HA 4.368 4.368 4.548 -0.180 RESID 3 (E): C 176.197 176.197 175.265 0.932 RESID 3 (E): CA 56.407 56.407 54.994 1.413 RESID 3 (E): CB 30.586 30.586 31.798 -1.212 RESID 3 (E): H 8.301 8.301 8.101 0.200 RESID 4 (A): N 125.711 125.711 123.704 2.007 RESID 4 (A): HA 4.461 4.461 4.653 -0.192 RESID 4 (A): C 177.520 177.520 176.465 1.055 RESID 4 (A): CA 52.439 52.439 52.114 0.325 RESID 4 (A): CB 19.551 19.551 18.939 0.612 RESID 4 (A): H 8.311 8.311 8.551 -0.240 RESID 5 (S): N 117.113 117.113 119.257 -2.144 RESID 5 (S): HA 4.848 4.848 4.790 0.058 RESID 5 (S): C 172.647 172.647 173.002 -0.355 RESID 5 (S): CA 56.392 56.392 55.402 0.990 RESID 5 (S): CB 63.475 63.475 64.074 -0.599 RESID 5 (S): H 8.285 8.285 8.255 0.030 RESID 6 (P): HA 4.534 4.534 4.532 0.002 RESID 6 (P): C 176.521 176.521 178.168 -1.647 RESID 6 (P): CA 63.367 63.367 63.758 -0.391 RESID 6 (P): CB 32.279 32.279 32.327 -0.048 RESID 7 (H): N 120.118 120.118 120.967 -0.849 RESID 7 (H): HA 5.088 5.088 4.451 0.637 RESID 7 (H): C 172.565 172.565 174.294 -1.729 RESID 7 (H): CA 53.536 53.536 59.745 -6.209 RESID 7 (H): CB 29.265 29.265 28.785 0.480 RESID 7 (H): H 8.523 8.523 8.472 0.051 RESID 8 (P): HA 4.627 4.627 4.356 0.271 RESID 8 (P): C 177.434 177.434 175.856 1.578 RESID 8 (P): CA 63.535 63.535 62.718 0.817 RESID 8 (P): CB 32.395 32.395 31.780 0.615 RESID 9 (G): N 110.202 110.202 109.316 0.886 RESID 9 (G): C 172.999 172.999 173.333 -0.334 RESID 9 (G): CA 45.270 45.270 44.892 0.378 RESID 9 (G): H 8.652 8.652 7.637 1.015 RESID 10 (R): N 120.708 120.708 125.020 -4.312 RESID 10 (R): HA 4.951 4.951 4.724 0.227 RESID 10 (R): C 175.187 175.187 174.169 1.018 RESID 10 (R): CA 55.524 55.524 55.586 -0.062 RESID 10 (R): CB 33.121 33.121 31.838 1.283 RESID 10 (R): H 8.320 8.320 8.541 -0.221 RESID 11 (Y): N 120.662 120.662 122.004 -1.342 RESID 11 (Y): HA 5.420 5.420 5.583 -0.163 RESID 11 (Y): C 173.769 173.769 174.542 -0.773 RESID 11 (Y): CA 56.744 56.744 56.081 0.662 RESID 11 (Y): CB 43.133 43.133 42.998 0.135 RESID 11 (Y): H 8.662 8.662 9.149 -0.487 RESID 12 (F): N 121.892 121.892 121.021 0.871 RESID 12 (F): HA 4.932 4.932 4.995 -0.063 RESID 12 (F): C 173.732 173.732 173.613 0.119 RESID 12 (F): CA 56.909 56.909 56.962 -0.053 RESID 12 (F): CB 44.139 44.139 42.591 1.548 RESID 12 (F): H 9.458 9.458 9.083 0.375 RESID 13 (C): N 127.548 127.548 128.827 -1.279 RESID 13 (C): HA 4.932 4.932 5.242 -0.310 RESID 13 (C): C 176.293 176.293 175.362 0.931 RESID 13 (C): CA 57.571 57.571 55.541 2.030 RESID 13 (C): CB 31.319 31.319 27.802 3.517 RESID 13 (C): H 7.847 7.847 8.279 -0.432 RESID 14 (H): N 126.180 126.180 123.722 2.458 RESID 14 (H): HA 4.370 4.370 4.370 -0.000 RESID 14 (H): C 176.544 176.544 175.719 0.825 RESID 14 (H): CA 59.643 59.643 57.917 1.726 RESID 14 (H): CB 33.200 33.200 29.111 4.089 RESID 14 (H): H 9.230 9.230 8.040 1.190 RESID 15 (C): N 123.256 123.256 115.874 7.382 RESID 15 (C): HA 4.338 4.338 4.203 0.135 RESID 15 (C): C 176.772 176.772 176.045 0.727 RESID 15 (C): CA 61.739 61.739 60.625 1.114 RESID 15 (C): CB 28.384 28.384 28.195 0.189 RESID 15 (C): H 8.998 8.998 7.667 1.331 RESID 16 (C): N 124.783 124.783 120.305 4.478 RESID 16 (C): HA 4.028 4.028 4.357 -0.329 RESID 16 (C): C 175.419 175.419 175.109 0.310 RESID 16 (C): CA 62.136 62.136 60.460 1.676 RESID 16 (C): CB 31.117 31.117 27.151 3.966 RESID 16 (C): H 9.696 9.696 7.758 1.938 RESID 17 (S): N 114.378 114.378 112.600 1.778 RESID 17 (S): HA 3.846 3.846 3.918 -0.072 RESID 17 (S): C 173.950 173.950 173.217 0.733 RESID 17 (S): CA 58.872 58.872 59.514 -0.642 RESID 17 (S): CB 61.833 61.833 61.579 0.254 RESID 17 (S): H 8.038 8.038 7.860 0.178 RESID 18 (V): N 111.467 111.467 117.853 -6.386 RESID 18 (V): HA 4.695 4.695 4.484 0.211 RESID 18 (V): C 173.907 173.907 174.622 -0.715 RESID 18 (V): CA 58.941 58.941 59.899 -0.958 RESID 18 (V): CB 36.829 36.829 36.126 0.703 RESID 18 (V): H 6.545 6.545 6.935 -0.390 RESID 19 (E): N 122.406 122.406 124.865 -2.459 RESID 19 (E): HA 5.301 5.301 4.717 0.584 RESID 19 (E): C 176.576 176.576 175.791 0.785 RESID 19 (E): CA 56.506 56.506 57.006 -0.500 RESID 19 (E): CB 30.540 30.540 30.932 -0.392 RESID 19 (E): H 8.336 8.336 8.734 -0.398 RESID 20 (I): N 117.814 117.814 118.919 -1.105 RESID 20 (I): HA 4.852 4.852 4.666 0.186 RESID 20 (I): C 175.365 175.365 174.130 1.235 RESID 20 (I): CA 58.848 58.848 59.623 -0.775 RESID 20 (I): CB 44.635 44.635 41.763 2.872 RESID 20 (I): H 8.611 8.611 8.734 -0.123 RESID 21 (V): N 124.372 124.372 121.521 2.851 RESID 21 (V): HA 4.720 4.720 4.431 0.289 RESID 21 (V): C 174.800 174.800 173.866 0.934 RESID 21 (V): CA 59.430 59.430 58.945 0.485 RESID 21 (V): CB 32.452 32.452 31.860 0.592 RESID 21 (V): H 8.163 8.163 8.482 -0.319 RESID 22 (P): HA 4.326 4.326 4.429 -0.103 RESID 22 (P): C 175.375 175.375 176.463 -1.088 RESID 22 (P): CA 62.349 62.349 62.570 -0.221 RESID 22 (P): CB 32.405 32.405 32.286 0.119 RESID 23 (R): N 119.474 119.474 118.854 0.620 RESID 23 (R): HA 4.423 4.423 4.438 -0.015 RESID 23 (R): C 175.517 175.517 177.627 -2.110 RESID 23 (R): CA 55.929 55.929 54.380 1.548 RESID 23 (R): CB 30.470 30.470 29.611 0.859 RESID 23 (R): H 8.559 8.559 8.402 0.157 RESID 24 (L): N 127.793 127.793 122.278 5.515 RESID 24 (L): HA 4.215 4.215 3.208 1.007 RESID 24 (L): C 175.538 175.538 175.454 0.084 RESID 24 (L): CA 52.858 52.858 58.785 -5.927 RESID 24 (L): CB 41.471 41.471 39.803 1.668 RESID 24 (L): H 8.417 8.417 8.332 0.085 RESID 25 (P): HA 4.266 4.266 4.064 0.202 RESID 25 (P): C 175.656 175.656 176.927 -1.271 RESID 25 (P): CA 63.683 63.683 64.792 -1.109 RESID 25 (P): CB 34.226 34.226 31.585 2.640 RESID 26 (D): N 121.550 121.550 113.786 7.764 RESID 26 (D): HA 4.533 4.533 4.746 -0.213 RESID 26 (D): C 176.117 176.117 175.023 1.094 RESID 26 (D): CA 56.318 56.318 54.125 2.193 RESID 26 (D): CB 40.804 40.804 43.751 -2.947 RESID 26 (D): H 8.620 8.620 7.837 0.783 RESID 27 (Y): N 114.752 114.752 116.799 -2.047 RESID 27 (Y): HA 3.341 3.341 4.067 -0.726 RESID 27 (Y): C 173.721 173.721 173.942 -0.221 RESID 27 (Y): CA 60.614 60.614 58.439 2.175 RESID 27 (Y): CB 34.602 34.602 35.921 -1.319 RESID 27 (Y): H 8.368 8.368 7.233 1.135 RESID 28 (I): N 114.886 114.886 113.649 1.237 RESID 28 (I): HA 4.699 4.699 4.426 0.273 RESID 28 (I): C 174.763 174.763 174.709 0.054 RESID 28 (I): CA 57.332 57.332 59.029 -1.697 RESID 28 (I): CB 41.965 41.965 40.186 1.779 RESID 28 (I): H 6.980 6.980 7.095 -0.115 RESID 29 (C): N 128.629 128.629 121.094 7.535 RESID 29 (C): HA 4.577 4.577 4.869 -0.292 RESID 29 (C): C 175.581 175.581 174.568 1.013 RESID 29 (C): CA 55.941 55.941 55.370 0.571 RESID 29 (C): CB 32.907 32.907 29.064 3.843 RESID 29 (C): H 8.652 8.652 8.505 0.147 RESID 30 (P): HA 4.491 4.491 4.464 0.027 RESID 30 (P): C 176.593 176.593 176.884 -0.291 RESID 30 (P): CA 64.074 64.074 64.333 -0.259 RESID 30 (P): CB 32.409 32.409 31.917 0.492 RESID 31 (R): N 124.318 124.318 117.169 7.149 RESID 31 (R): HA 4.415 4.415 4.361 0.054 RESID 31 (R): C 177.409 177.409 176.671 0.738 RESID 31 (R): CA 58.509 58.509 56.865 1.644 RESID 31 (R): CB 31.642 31.642 30.978 0.664 RESID 31 (R): H 9.638 9.638 7.705 1.933 RESID 32 (C): N 118.584 118.584 111.550 7.034 RESID 32 (C): HA 4.852 4.852 4.699 0.153 RESID 32 (C): C 176.332 176.332 174.165 2.167 RESID 32 (C): CA 58.567 58.567 57.977 0.590 RESID 32 (C): CB 32.641 32.641 29.363 3.279 RESID 32 (C): H 8.313 8.313 7.301 1.012 RESID 33 (E): N 119.064 119.064 120.553 -1.489 RESID 33 (E): HA 4.253 4.253 3.990 0.263 RESID 33 (E): C 174.816 174.816 174.629 0.187 RESID 33 (E): CA 57.889 57.889 57.483 0.406 RESID 33 (E): CB 26.776 26.776 28.506 -1.730 RESID 33 (E): H 8.006 8.006 8.654 -0.648 RESID 34 (S): N 117.186 117.186 114.212 2.974 RESID 34 (S): HA 5.094 5.094 4.647 0.447 RESID 34 (S): C 174.178 174.178 174.937 -0.759 RESID 34 (S): CA 58.007 58.007 57.442 0.565 RESID 34 (S): CB 66.113 66.113 64.860 1.253 RESID 34 (S): H 8.596 8.596 7.482 1.114 RESID 35 (G): N 107.077 107.077 110.264 -3.187 RESID 35 (G): C 176.050 176.050 174.682 1.368 RESID 35 (G): CA 44.802 44.802 45.069 -0.267 RESID 35 (G): H 8.626 8.626 8.606 0.020 RESID 36 (F): N 123.617 123.617 122.514 1.103 RESID 36 (F): HA 4.141 4.141 4.555 -0.414 RESID 36 (F): C 174.679 174.679 174.146 0.533 RESID 36 (F): CA 57.258 57.258 56.057 1.201 RESID 36 (F): CB 37.714 37.714 36.981 0.733 RESID 36 (F): H 8.276 8.276 8.027 0.249 RESID 37 (I): N 115.140 115.140 114.435 0.705 RESID 37 (I): HA 5.912 5.912 4.979 0.933 RESID 37 (I): C 174.123 174.123 175.284 -1.161 RESID 37 (I): CA 57.928 57.928 59.084 -1.157 RESID 37 (I): CB 41.343 41.343 40.849 0.494 RESID 37 (I): H 7.726 7.726 7.502 0.224 RESID 38 (E): N 121.115 121.115 124.113 -2.998 RESID 38 (E): HA 5.002 5.002 4.762 0.240 RESID 38 (E): C 174.103 174.103 174.875 -0.772 RESID 38 (E): CA 54.517 54.517 54.141 0.376 RESID 38 (E): CB 35.512 35.512 33.398 2.114 RESID 38 (E): H 9.056 9.056 8.598 0.458 RESID 39 (E): N 128.638 128.638 123.694 4.944 RESID 39 (E): HA 3.749 3.749 3.581 0.168 RESID 39 (E): C 175.154 175.154 175.867 -0.713 RESID 39 (E): CA 56.707 56.707 55.725 0.982 RESID 39 (E): CB 30.099 30.099 29.957 0.142 RESID 39 (E): H 9.279 9.279 8.554 0.725 N HA C CA CB H RESID 1 (M): 1.051 0.010 1.378 1.096 0.986 0.646 RESID 2 (A): -0.335 -0.092 0.865 0.885 1.317 -0.228 RESID 3 (E): -2.433 -0.180 0.932 1.413 -1.212 0.200 RESID 4 (A): 2.007 -0.192 1.055 0.325 0.612 -0.240 RESID 5 (S): -2.144 0.058 -0.355 0.990 -0.599 0.030 RESID 6 (P): ----- 0.002 -1.647 -0.391 -0.048 ----- RESID 7 (H): -0.849 0.637 -1.729 -6.209 0.480 0.051 RESID 8 (P): ----- 0.271 1.578 0.817 0.615 ----- RESID 9 (G): 0.886 ----- -0.334 0.378 ----- 1.015 RESID 10 (R): -4.312 0.227 1.018 -0.062 1.283 -0.221 RESID 11 (Y): -1.342 -0.163 -0.773 0.662 0.135 -0.487 RESID 12 (F): 0.871 -0.063 0.119 -0.053 1.548 0.375 RESID 13 (C): -1.279 -0.310 0.931 2.030 3.517 -0.432 RESID 14 (H): 2.458 -0.000 0.825 1.726 4.089 1.190 RESID 15 (C): 7.382 0.135 0.727 1.114 0.189 1.331 RESID 16 (C): 4.478 -0.329 0.310 1.676 3.966 1.938 RESID 17 (S): 1.778 -0.072 0.733 -0.642 0.254 0.178 RESID 18 (V): -6.386 0.211 -0.715 -0.958 0.703 -0.390 RESID 19 (E): -2.459 0.584 0.785 -0.500 -0.392 -0.398 RESID 20 (I): -1.105 0.186 1.235 -0.775 2.872 -0.123 RESID 21 (V): 2.851 0.289 0.934 0.485 0.592 -0.319 RESID 22 (P): ----- -0.103 -1.088 -0.221 0.119 ----- RESID 23 (R): 0.620 -0.015 -2.110 1.548 0.859 0.157 RESID 24 (L): 5.515 1.007 0.084 -5.927 1.668 0.085 RESID 25 (P): ----- 0.202 -1.271 -1.109 2.640 ----- RESID 26 (D): 7.764 -0.213 1.094 2.193 -2.947 0.783 RESID 27 (Y): -2.047 -0.726 -0.221 2.175 -1.319 1.135 RESID 28 (I): 1.237 0.273 0.054 -1.697 1.779 -0.115 RESID 29 (C): 7.535 -0.292 1.013 0.571 3.843 0.147 RESID 30 (P): ----- 0.027 -0.291 -0.259 0.492 ----- RESID 31 (R): 7.149 0.054 0.738 1.644 0.664 1.933 RESID 32 (C): 7.034 0.153 2.167 0.590 3.279 1.012 RESID 33 (E): -1.489 0.263 0.187 0.406 -1.730 -0.648 RESID 34 (S): 2.974 0.447 -0.759 0.565 1.253 1.114 RESID 35 (G): -3.187 ----- 1.368 -0.267 ----- 0.020 RESID 36 (F): 1.103 -0.414 0.533 1.201 0.733 0.249 RESID 37 (I): 0.705 0.933 -1.161 -1.157 0.494 0.224 RESID 38 (E): -2.998 0.240 -0.772 0.376 2.114 0.458 RESID 39 (E): 4.944 0.168 -0.713 0.982 0.142 0.725 DATA CS_STAT_INFO N RMS: 3.798 ppm Count: 34 Average Difference: -1.117 +/- 3.685 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 42 Average Difference: -0.098 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 40 Average Difference: -0.146 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.717 ppm Count: 40 Average Difference: -0.129 +/- 1.734 ppm DATA CS_STAT_INFO CB RMS: 1.807 ppm Count: 38 Average Difference: -0.932 +/- 1.569 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 34 Average Difference: -0.335 +/- 0.675 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.655 -0.021 RESID 0 (S): C 174.736 174.736 175.148 -0.412 RESID 0 (S): CA 58.487 58.487 57.896 0.591 RESID 0 (S): CB 64.077 64.077 63.864 0.213 RESID 1 (M): N 123.111 123.111 126.482 -3.371 RESID 1 (M): HA 4.615 4.615 4.276 0.339 RESID 1 (M): C 176.160 176.160 175.569 0.591 RESID 1 (M): CA 55.819 55.819 56.340 -0.521 RESID 1 (M): CB 32.881 32.881 32.449 0.432 RESID 1 (M): H 8.610 8.610 8.987 -0.377 RESID 2 (A): N 125.727 125.727 123.298 2.429 RESID 2 (A): HA 4.415 4.415 4.099 0.316 RESID 2 (A): C 177.793 177.793 176.659 1.134 RESID 2 (A): CA 52.835 52.835 52.281 0.554 RESID 2 (A): CB 19.350 19.350 18.456 0.894 RESID 2 (A): H 8.361 8.361 7.894 0.467 RESID 3 (E): N 120.728 120.728 117.134 3.594 RESID 3 (E): HA 4.368 4.368 4.121 0.247 RESID 3 (E): C 176.197 176.197 175.607 0.590 RESID 3 (E): CA 56.407 56.407 56.810 -0.403 RESID 3 (E): CB 30.586 30.586 29.422 1.164 RESID 3 (E): H 8.301 8.301 8.605 -0.304 RESID 4 (A): N 125.711 125.711 126.687 -0.976 RESID 4 (A): HA 4.461 4.461 4.231 0.230 RESID 4 (A): C 177.520 177.520 178.494 -0.974 RESID 4 (A): CA 52.439 52.439 52.532 -0.093 RESID 4 (A): CB 19.551 19.551 19.280 0.271 RESID 4 (A): H 8.311 8.311 8.276 0.035 RESID 5 (S): N 117.113 117.113 118.348 -1.235 RESID 5 (S): HA 4.848 4.848 4.487 0.361 RESID 5 (S): C 172.647 172.647 172.884 -0.237 RESID 5 (S): CA 56.392 56.392 58.319 -1.927 RESID 5 (S): CB 63.475 63.475 63.484 -0.009 RESID 5 (S): H 8.285 8.285 8.496 -0.211 RESID 6 (P): HA 4.534 4.534 4.740 -0.206 RESID 6 (P): C 176.521 176.521 175.684 0.837 RESID 6 (P): CA 63.367 63.367 63.062 0.305 RESID 6 (P): CB 32.279 32.279 30.138 2.141 RESID 7 (H): N 120.118 120.118 117.450 2.668 RESID 7 (H): HA 5.088 5.088 4.827 0.261 RESID 7 (H): C 172.565 172.565 172.727 -0.162 RESID 7 (H): CA 53.536 53.536 53.706 -0.170 RESID 7 (H): CB 29.265 29.265 29.689 -0.424 RESID 7 (H): H 8.523 8.523 7.935 0.588 RESID 8 (P): HA 4.627 4.627 4.587 0.040 RESID 8 (P): C 177.434 177.434 176.033 1.401 RESID 8 (P): CA 63.535 63.535 62.949 0.586 RESID 8 (P): CB 32.395 32.395 30.370 2.025 RESID 9 (G): N 110.202 110.202 107.618 2.584 RESID 9 (G): C 172.999 172.999 173.972 -0.973 RESID 9 (G): CA 45.270 45.270 44.813 0.457 RESID 9 (G): H 8.652 8.652 7.883 0.769 RESID 10 (R): N 120.708 120.708 121.557 -0.849 RESID 10 (R): HA 4.951 4.951 4.697 0.254 RESID 10 (R): C 175.187 175.187 174.550 0.637 RESID 10 (R): CA 55.524 55.524 55.365 0.159 RESID 10 (R): CB 33.121 33.121 29.824 3.297 RESID 10 (R): H 8.320 8.320 7.855 0.465 RESID 11 (Y): N 120.662 120.662 122.109 -1.447 RESID 11 (Y): HA 5.420 5.420 5.469 -0.049 RESID 11 (Y): C 173.769 173.769 174.564 -0.795 RESID 11 (Y): CA 56.744 56.744 56.269 0.475 RESID 11 (Y): CB 43.133 43.133 42.926 0.207 RESID 11 (Y): H 8.662 8.662 8.745 -0.083 RESID 12 (F): N 121.892 121.892 121.186 0.706 RESID 12 (F): HA 4.932 4.932 5.069 -0.137 RESID 12 (F): C 173.732 173.732 173.783 -0.051 RESID 12 (F): CA 56.909 56.909 56.825 0.083 RESID 12 (F): CB 44.139 44.139 42.663 1.476 RESID 12 (F): H 9.458 9.458 9.302 0.156 RESID 13 (C): N 127.548 127.548 129.156 -1.608 RESID 13 (C): HA 4.932 4.932 5.499 -0.567 RESID 13 (C): C 176.293 176.293 175.539 0.754 RESID 13 (C): CA 57.571 57.571 55.487 2.084 RESID 13 (C): CB 31.319 31.319 27.335 3.984 RESID 13 (C): H 7.847 7.847 8.368 -0.521 RESID 14 (H): N 126.180 126.180 124.206 1.974 RESID 14 (H): HA 4.370 4.370 4.471 -0.101 RESID 14 (H): C 176.544 176.544 175.851 0.693 RESID 14 (H): CA 59.643 59.643 58.213 1.430 RESID 14 (H): CB 33.200 33.200 29.380 3.820 RESID 14 (H): H 9.230 9.230 8.906 0.324 RESID 15 (C): N 123.256 123.256 117.722 5.534 RESID 15 (C): HA 4.338 4.338 4.063 0.275 RESID 15 (C): C 176.772 176.772 175.743 1.029 RESID 15 (C): CA 61.739 61.739 60.957 0.782 RESID 15 (C): CB 28.384 28.384 27.105 1.279 RESID 15 (C): H 8.998 8.998 7.955 1.043 RESID 16 (C): N 124.783 124.783 118.332 6.451 RESID 16 (C): HA 4.028 4.028 4.320 -0.292 RESID 16 (C): C 175.419 175.419 174.933 0.486 RESID 16 (C): CA 62.136 62.136 59.405 2.731 RESID 16 (C): CB 31.117 31.117 27.916 3.201 RESID 16 (C): H 9.696 9.696 7.641 2.055 RESID 17 (S): N 114.378 114.378 113.033 1.345 RESID 17 (S): HA 3.846 3.846 4.021 -0.175 RESID 17 (S): C 173.950 173.950 173.154 0.796 RESID 17 (S): CA 58.872 58.872 59.260 -0.388 RESID 17 (S): CB 61.833 61.833 61.275 0.558 RESID 17 (S): H 8.038 8.038 8.098 -0.060 RESID 18 (V): N 111.467 111.467 112.314 -0.847 RESID 18 (V): HA 4.695 4.695 4.638 0.057 RESID 18 (V): C 173.907 173.907 173.999 -0.092 RESID 18 (V): CA 58.941 58.941 59.614 -0.673 RESID 18 (V): CB 36.829 36.829 35.081 1.748 RESID 18 (V): H 6.545 6.545 6.968 -0.423 RESID 19 (E): N 122.406 122.406 122.304 0.102 RESID 19 (E): HA 5.301 5.301 4.829 0.472 RESID 19 (E): C 176.576 176.576 175.848 0.728 RESID 19 (E): CA 56.506 56.506 56.006 0.500 RESID 19 (E): CB 30.540 30.540 31.145 -0.605 RESID 19 (E): H 8.336 8.336 8.406 -0.070 RESID 20 (I): N 117.814 117.814 118.912 -1.098 RESID 20 (I): HA 4.852 4.852 4.668 0.184 RESID 20 (I): C 175.365 175.365 173.442 1.923 RESID 20 (I): CA 58.848 58.848 59.617 -0.769 RESID 20 (I): CB 44.635 44.635 42.064 2.571 RESID 20 (I): H 8.611 8.611 8.872 -0.261 RESID 21 (V): N 124.372 124.372 121.458 2.914 RESID 21 (V): HA 4.720 4.720 4.478 0.242 RESID 21 (V): C 174.800 174.800 174.134 0.666 RESID 21 (V): CA 59.430 59.430 58.450 0.980 RESID 21 (V): CB 32.452 32.452 32.565 -0.113 RESID 21 (V): H 8.163 8.163 8.271 -0.108 RESID 22 (P): HA 4.326 4.326 4.404 -0.078 RESID 22 (P): C 175.375 175.375 176.567 -1.192 RESID 22 (P): CA 62.349 62.349 62.672 -0.323 RESID 22 (P): CB 32.405 32.405 32.276 0.129 RESID 23 (R): N 119.474 119.474 119.511 -0.037 RESID 23 (R): HA 4.423 4.423 4.482 -0.059 RESID 23 (R): C 175.517 175.517 177.318 -1.801 RESID 23 (R): CA 55.929 55.929 54.427 1.502 RESID 23 (R): CB 30.470 30.470 29.776 0.693 RESID 23 (R): H 8.559 8.559 8.110 0.449 RESID 24 (L): N 127.793 127.793 121.688 6.105 RESID 24 (L): HA 4.215 4.215 3.381 0.834 RESID 24 (L): C 175.538 175.538 175.896 -0.358 RESID 24 (L): CA 52.858 52.858 58.442 -5.584 RESID 24 (L): CB 41.471 41.471 38.742 2.729 RESID 24 (L): H 8.417 8.417 8.394 0.023 RESID 25 (P): HA 4.266 4.266 4.101 0.165 RESID 25 (P): C 175.656 175.656 177.138 -1.482 RESID 25 (P): CA 63.683 63.683 64.753 -1.070 RESID 25 (P): CB 34.226 34.226 31.692 2.534 RESID 26 (D): N 121.550 121.550 113.886 7.664 RESID 26 (D): HA 4.533 4.533 4.788 -0.255 RESID 26 (D): C 176.117 176.117 174.961 1.156 RESID 26 (D): CA 56.318 56.318 54.103 2.215 RESID 26 (D): CB 40.804 40.804 43.079 -2.275 RESID 26 (D): H 8.620 8.620 7.773 0.847 RESID 27 (Y): N 114.752 114.752 117.197 -2.445 RESID 27 (Y): HA 3.341 3.341 4.086 -0.745 RESID 27 (Y): C 173.721 173.721 174.051 -0.330 RESID 27 (Y): CA 60.614 60.614 58.334 2.280 RESID 27 (Y): CB 34.602 34.602 35.935 -1.333 RESID 27 (Y): H 8.368 8.368 7.238 1.130 RESID 28 (I): N 114.886 114.886 113.440 1.446 RESID 28 (I): HA 4.699 4.699 4.719 -0.020 RESID 28 (I): C 174.763 174.763 175.421 -0.658 RESID 28 (I): CA 57.332 57.332 58.615 -1.283 RESID 28 (I): CB 41.965 41.965 41.296 0.669 RESID 28 (I): H 6.980 6.980 7.190 -0.210 RESID 29 (C): N 128.629 128.629 120.712 7.917 RESID 29 (C): HA 4.577 4.577 4.890 -0.313 RESID 29 (C): C 175.581 175.581 174.138 1.443 RESID 29 (C): CA 55.941 55.941 55.491 0.450 RESID 29 (C): CB 32.907 32.907 29.316 3.591 RESID 29 (C): H 8.652 8.652 8.428 0.224 RESID 30 (P): HA 4.491 4.491 4.458 0.033 RESID 30 (P): C 176.593 176.593 177.618 -1.025 RESID 30 (P): CA 64.074 64.074 64.148 -0.075 RESID 30 (P): CB 32.409 32.409 32.396 0.013 RESID 31 (R): N 124.318 124.318 117.767 6.551 RESID 31 (R): HA 4.415 4.415 4.267 0.148 RESID 31 (R): C 177.409 177.409 176.567 0.842 RESID 31 (R): CA 58.509 58.509 57.646 0.863 RESID 31 (R): CB 31.642 31.642 30.577 1.065 RESID 31 (R): H 9.638 9.638 7.707 1.931 RESID 32 (C): N 118.584 118.584 110.806 7.778 RESID 32 (C): HA 4.852 4.852 4.680 0.172 RESID 32 (C): C 176.332 176.332 174.317 2.015 RESID 32 (C): CA 58.567 58.567 58.379 0.188 RESID 32 (C): CB 32.641 32.641 28.709 3.932 RESID 32 (C): H 8.313 8.313 7.419 0.894 RESID 33 (E): N 119.064 119.064 120.804 -1.740 RESID 33 (E): HA 4.253 4.253 4.058 0.195 RESID 33 (E): C 174.816 174.816 175.420 -0.604 RESID 33 (E): CA 57.889 57.889 57.174 0.715 RESID 33 (E): CB 26.776 26.776 27.965 -1.189 RESID 33 (E): H 8.006 8.006 8.563 -0.557 RESID 34 (S): N 117.186 117.186 113.357 3.829 RESID 34 (S): HA 5.094 5.094 4.729 0.365 RESID 34 (S): C 174.178 174.178 175.320 -1.142 RESID 34 (S): CA 58.007 58.007 57.117 0.890 RESID 34 (S): CB 66.113 66.113 65.714 0.399 RESID 34 (S): H 8.596 8.596 7.705 0.891 RESID 35 (G): N 107.077 107.077 108.624 -1.547 RESID 35 (G): C 176.050 176.050 174.158 1.892 RESID 35 (G): CA 44.802 44.802 44.696 0.106 RESID 35 (G): H 8.626 8.626 8.736 -0.110 RESID 36 (F): N 123.617 123.617 123.296 0.321 RESID 36 (F): HA 4.141 4.141 4.669 -0.528 RESID 36 (F): C 174.679 174.679 174.137 0.542 RESID 36 (F): CA 57.258 57.258 56.975 0.283 RESID 36 (F): CB 37.714 37.714 37.352 0.362 RESID 36 (F): H 8.276 8.276 7.495 0.781 RESID 37 (I): N 115.140 115.140 115.135 0.005 RESID 37 (I): HA 5.912 5.912 5.186 0.726 RESID 37 (I): C 174.123 174.123 175.342 -1.219 RESID 37 (I): CA 57.928 57.928 59.087 -1.159 RESID 37 (I): CB 41.343 41.343 40.819 0.523 RESID 37 (I): H 7.726 7.726 7.428 0.298 RESID 38 (E): N 121.115 121.115 123.989 -2.874 RESID 38 (E): HA 5.002 5.002 4.753 0.249 RESID 38 (E): C 174.103 174.103 175.084 -0.981 RESID 38 (E): CA 54.517 54.517 54.100 0.417 RESID 38 (E): CB 35.512 35.512 33.077 2.435 RESID 38 (E): H 9.056 9.056 8.907 0.149 RESID 39 (E): N 128.638 128.638 124.274 4.364 RESID 39 (E): HA 3.749 3.749 3.672 0.077 RESID 39 (E): C 175.154 175.154 175.697 -0.543 RESID 39 (E): CA 56.707 56.707 55.849 0.859 RESID 39 (E): CB 30.099 30.099 30.055 0.044 RESID 39 (E): H 9.279 9.279 8.565 0.714 N HA C CA CB H RESID 1 (M): -3.371 0.339 0.591 -0.521 0.432 -0.377 RESID 2 (A): 2.429 0.316 1.134 0.554 0.894 0.467 RESID 3 (E): 3.594 0.247 0.590 -0.403 1.164 -0.304 RESID 4 (A): -0.976 0.230 -0.974 -0.093 0.271 0.035 RESID 5 (S): -1.235 0.361 -0.237 -1.927 -0.009 -0.211 RESID 6 (P): ----- -0.206 0.837 0.305 2.141 ----- RESID 7 (H): 2.668 0.261 -0.162 -0.170 -0.424 0.588 RESID 8 (P): ----- 0.040 1.401 0.586 2.025 ----- RESID 9 (G): 2.584 ----- -0.973 0.457 ----- 0.769 RESID 10 (R): -0.849 0.254 0.637 0.159 3.297 0.465 RESID 11 (Y): -1.447 -0.049 -0.795 0.475 0.207 -0.083 RESID 12 (F): 0.706 -0.137 -0.051 0.083 1.476 0.156 RESID 13 (C): -1.608 -0.567 0.754 2.084 3.984 -0.521 RESID 14 (H): 1.974 -0.101 0.693 1.430 3.820 0.324 RESID 15 (C): 5.534 0.275 1.029 0.782 1.279 1.043 RESID 16 (C): 6.451 -0.292 0.486 2.731 3.201 2.055 RESID 17 (S): 1.345 -0.175 0.796 -0.388 0.558 -0.060 RESID 18 (V): -0.847 0.057 -0.092 -0.673 1.748 -0.423 RESID 19 (E): 0.102 0.472 0.728 0.500 -0.605 -0.070 RESID 20 (I): -1.098 0.184 1.923 -0.769 2.571 -0.261 RESID 21 (V): 2.914 0.242 0.666 0.980 -0.113 -0.108 RESID 22 (P): ----- -0.078 -1.192 -0.323 0.129 ----- RESID 23 (R): -0.037 -0.059 -1.801 1.502 0.693 0.449 RESID 24 (L): 6.105 0.834 -0.358 -5.584 2.729 0.023 RESID 25 (P): ----- 0.165 -1.482 -1.070 2.534 ----- RESID 26 (D): 7.664 -0.255 1.156 2.215 -2.275 0.847 RESID 27 (Y): -2.445 -0.745 -0.330 2.280 -1.333 1.130 RESID 28 (I): 1.446 -0.020 -0.658 -1.283 0.669 -0.210 RESID 29 (C): 7.917 -0.313 1.443 0.450 3.591 0.224 RESID 30 (P): ----- 0.033 -1.025 -0.075 0.013 ----- RESID 31 (R): 6.551 0.148 0.842 0.863 1.065 1.931 RESID 32 (C): 7.778 0.172 2.015 0.188 3.932 0.894 RESID 33 (E): -1.740 0.195 -0.604 0.715 -1.189 -0.557 RESID 34 (S): 3.829 0.365 -1.142 0.890 0.399 0.891 RESID 35 (G): -1.547 ----- 1.892 0.106 ----- -0.110 RESID 36 (F): 0.321 -0.528 0.542 0.283 0.362 0.781 RESID 37 (I): 0.005 0.726 -1.219 -1.159 0.523 0.298 RESID 38 (E): -2.874 0.249 -0.981 0.417 2.435 0.149 RESID 39 (E): 4.364 0.077 -0.543 0.859 0.044 0.714 DATA CS_STAT_INFO N RMS: 3.672 ppm Count: 34 Average Difference: -1.653 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 42 Average Difference: -0.055 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 40 Average Difference: -0.128 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 40 Average Difference: -0.201 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.894 ppm Count: 38 Average Difference: -1.117 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 34 Average Difference: -0.322 +/- 0.635 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.639 -0.005 RESID 0 (S): C 174.736 174.736 175.352 -0.616 RESID 0 (S): CA 58.487 58.487 57.944 0.543 RESID 0 (S): CB 64.077 64.077 63.971 0.106 RESID 1 (M): N 123.111 123.111 125.129 -2.018 RESID 1 (M): HA 4.615 4.615 4.537 0.078 RESID 1 (M): C 176.160 176.160 175.806 0.354 RESID 1 (M): CA 55.819 55.819 55.529 0.290 RESID 1 (M): CB 32.881 32.881 32.923 -0.042 RESID 1 (M): H 8.610 8.610 8.643 -0.033 RESID 2 (A): N 125.727 125.727 123.024 2.703 RESID 2 (A): HA 4.415 4.415 4.575 -0.160 RESID 2 (A): C 177.793 177.793 176.175 1.618 RESID 2 (A): CA 52.835 52.835 51.928 0.907 RESID 2 (A): CB 19.350 19.350 19.471 -0.121 RESID 2 (A): H 8.361 8.361 7.544 0.817 RESID 3 (E): N 120.728 120.728 123.458 -2.730 RESID 3 (E): HA 4.368 4.368 4.381 -0.013 RESID 3 (E): C 176.197 176.197 175.500 0.697 RESID 3 (E): CA 56.407 56.407 55.850 0.557 RESID 3 (E): CB 30.586 30.586 30.191 0.395 RESID 3 (E): H 8.301 8.301 8.071 0.230 RESID 4 (A): N 125.711 125.711 127.970 -2.259 RESID 4 (A): HA 4.461 4.461 4.563 -0.102 RESID 4 (A): C 177.520 177.520 176.446 1.074 RESID 4 (A): CA 52.439 52.439 51.879 0.560 RESID 4 (A): CB 19.551 19.551 18.570 0.981 RESID 4 (A): H 8.311 8.311 8.335 -0.024 RESID 5 (S): N 117.113 117.113 119.056 -1.943 RESID 5 (S): HA 4.848 4.848 4.639 0.209 RESID 5 (S): C 172.647 172.647 172.520 0.127 RESID 5 (S): CA 56.392 56.392 56.876 -0.484 RESID 5 (S): CB 63.475 63.475 64.005 -0.530 RESID 5 (S): H 8.285 8.285 7.921 0.364 RESID 6 (P): HA 4.534 4.534 4.298 0.236 RESID 6 (P): C 176.521 176.521 175.977 0.544 RESID 6 (P): CA 63.367 63.367 64.353 -0.986 RESID 6 (P): CB 32.279 32.279 32.156 0.123 RESID 7 (H): N 120.118 120.118 114.167 5.951 RESID 7 (H): HA 5.088 5.088 4.869 0.219 RESID 7 (H): C 172.565 172.565 173.848 -1.283 RESID 7 (H): CA 53.536 53.536 54.024 -0.488 RESID 7 (H): CB 29.265 29.265 32.096 -2.831 RESID 7 (H): H 8.523 8.523 7.953 0.570 RESID 8 (P): HA 4.627 4.627 4.426 0.201 RESID 8 (P): C 177.434 177.434 177.192 0.242 RESID 8 (P): CA 63.535 63.535 62.548 0.987 RESID 8 (P): CB 32.395 32.395 30.236 2.159 RESID 9 (G): N 110.202 110.202 109.025 1.177 RESID 9 (G): C 172.999 172.999 174.077 -1.078 RESID 9 (G): CA 45.270 45.270 45.253 0.017 RESID 9 (G): H 8.652 8.652 8.156 0.496 RESID 10 (R): N 120.708 120.708 125.348 -4.640 RESID 10 (R): HA 4.951 4.951 4.619 0.332 RESID 10 (R): C 175.187 175.187 173.978 1.209 RESID 10 (R): CA 55.524 55.524 55.723 -0.199 RESID 10 (R): CB 33.121 33.121 31.723 1.398 RESID 10 (R): H 8.320 8.320 8.379 -0.059 RESID 11 (Y): N 120.662 120.662 123.004 -2.342 RESID 11 (Y): HA 5.420 5.420 5.439 -0.019 RESID 11 (Y): C 173.769 173.769 174.032 -0.263 RESID 11 (Y): CA 56.744 56.744 55.910 0.834 RESID 11 (Y): CB 43.133 43.133 42.533 0.599 RESID 11 (Y): H 8.662 8.662 9.329 -0.667 RESID 12 (F): N 121.892 121.892 122.977 -1.085 RESID 12 (F): HA 4.932 4.932 4.954 -0.022 RESID 12 (F): C 173.732 173.732 173.924 -0.192 RESID 12 (F): CA 56.909 56.909 56.266 0.643 RESID 12 (F): CB 44.139 44.139 41.843 2.296 RESID 12 (F): H 9.458 9.458 9.225 0.233 RESID 13 (C): N 127.548 127.548 128.199 -0.651 RESID 13 (C): HA 4.932 4.932 5.377 -0.445 RESID 13 (C): C 176.293 176.293 175.172 1.121 RESID 13 (C): CA 57.571 57.571 56.012 1.559 RESID 13 (C): CB 31.319 31.319 28.952 2.367 RESID 13 (C): H 7.847 7.847 8.376 -0.529 RESID 14 (H): N 126.180 126.180 123.842 2.338 RESID 14 (H): HA 4.370 4.370 4.444 -0.074 RESID 14 (H): C 176.544 176.544 177.143 -0.599 RESID 14 (H): CA 59.643 59.643 59.011 0.632 RESID 14 (H): CB 33.200 33.200 30.348 2.852 RESID 14 (H): H 9.230 9.230 9.018 0.212 RESID 15 (C): N 123.256 123.256 117.157 6.099 RESID 15 (C): HA 4.338 4.338 4.261 0.077 RESID 15 (C): C 176.772 176.772 175.944 0.828 RESID 15 (C): CA 61.739 61.739 61.661 0.077 RESID 15 (C): CB 28.384 28.384 27.132 1.252 RESID 15 (C): H 8.998 8.998 8.213 0.785 RESID 16 (C): N 124.783 124.783 120.331 4.452 RESID 16 (C): HA 4.028 4.028 4.374 -0.346 RESID 16 (C): C 175.419 175.419 175.486 -0.067 RESID 16 (C): CA 62.136 62.136 60.618 1.518 RESID 16 (C): CB 31.117 31.117 27.304 3.813 RESID 16 (C): H 9.696 9.696 7.982 1.714 RESID 17 (S): N 114.378 114.378 112.555 1.823 RESID 17 (S): HA 3.846 3.846 3.884 -0.038 RESID 17 (S): C 173.950 173.950 173.152 0.798 RESID 17 (S): CA 58.872 58.872 59.778 -0.906 RESID 17 (S): CB 61.833 61.833 60.557 1.276 RESID 17 (S): H 8.038 8.038 7.916 0.122 RESID 18 (V): N 111.467 111.467 117.958 -6.491 RESID 18 (V): HA 4.695 4.695 4.512 0.183 RESID 18 (V): C 173.907 173.907 174.563 -0.656 RESID 18 (V): CA 58.941 58.941 60.086 -1.145 RESID 18 (V): CB 36.829 36.829 36.103 0.726 RESID 18 (V): H 6.545 6.545 6.862 -0.317 RESID 19 (E): N 122.406 122.406 124.428 -2.022 RESID 19 (E): HA 5.301 5.301 4.842 0.459 RESID 19 (E): C 176.576 176.576 176.227 0.349 RESID 19 (E): CA 56.506 56.506 56.850 -0.344 RESID 19 (E): CB 30.540 30.540 31.030 -0.490 RESID 19 (E): H 8.336 8.336 8.678 -0.342 RESID 20 (I): N 117.814 117.814 119.714 -1.900 RESID 20 (I): HA 4.852 4.852 4.771 0.081 RESID 20 (I): C 175.365 175.365 173.800 1.565 RESID 20 (I): CA 58.848 58.848 59.712 -0.864 RESID 20 (I): CB 44.635 44.635 42.309 2.325 RESID 20 (I): H 8.611 8.611 9.346 -0.735 RESID 21 (V): N 124.372 124.372 121.977 2.395 RESID 21 (V): HA 4.720 4.720 4.506 0.214 RESID 21 (V): C 174.800 174.800 173.901 0.899 RESID 21 (V): CA 59.430 59.430 58.381 1.049 RESID 21 (V): CB 32.452 32.452 32.626 -0.174 RESID 21 (V): H 8.163 8.163 8.369 -0.206 RESID 22 (P): HA 4.326 4.326 4.701 -0.375 RESID 22 (P): C 175.375 175.375 176.386 -1.011 RESID 22 (P): CA 62.349 62.349 61.941 0.408 RESID 22 (P): CB 32.405 32.405 32.397 0.008 RESID 23 (R): N 119.474 119.474 119.778 -0.304 RESID 23 (R): HA 4.423 4.423 4.482 -0.059 RESID 23 (R): C 175.517 175.517 177.437 -1.920 RESID 23 (R): CA 55.929 55.929 54.887 1.042 RESID 23 (R): CB 30.470 30.470 29.482 0.988 RESID 23 (R): H 8.559 8.559 8.133 0.426 RESID 24 (L): N 127.793 127.793 122.067 5.726 RESID 24 (L): HA 4.215 4.215 3.383 0.832 RESID 24 (L): C 175.538 175.538 175.711 -0.173 RESID 24 (L): CA 52.858 52.858 58.344 -5.486 RESID 24 (L): CB 41.471 41.471 38.955 2.516 RESID 24 (L): H 8.417 8.417 8.366 0.051 RESID 25 (P): HA 4.266 4.266 4.077 0.189 RESID 25 (P): C 175.656 175.656 177.220 -1.564 RESID 25 (P): CA 63.683 63.683 64.742 -1.059 RESID 25 (P): CB 34.226 34.226 31.676 2.550 RESID 26 (D): N 121.550 121.550 114.150 7.400 RESID 26 (D): HA 4.533 4.533 4.759 -0.226 RESID 26 (D): C 176.117 176.117 175.263 0.854 RESID 26 (D): CA 56.318 56.318 54.348 1.970 RESID 26 (D): CB 40.804 40.804 43.467 -2.663 RESID 26 (D): H 8.620 8.620 7.977 0.643 RESID 27 (Y): N 114.752 114.752 117.366 -2.614 RESID 27 (Y): HA 3.341 3.341 4.056 -0.715 RESID 27 (Y): C 173.721 173.721 173.903 -0.182 RESID 27 (Y): CA 60.614 60.614 58.566 2.047 RESID 27 (Y): CB 34.602 34.602 35.853 -1.251 RESID 27 (Y): H 8.368 8.368 7.243 1.125 RESID 28 (I): N 114.886 114.886 113.331 1.555 RESID 28 (I): HA 4.699 4.699 4.476 0.223 RESID 28 (I): C 174.763 174.763 174.656 0.107 RESID 28 (I): CA 57.332 57.332 58.899 -1.567 RESID 28 (I): CB 41.965 41.965 40.578 1.387 RESID 28 (I): H 6.980 6.980 7.135 -0.155 RESID 29 (C): N 128.629 128.629 120.382 8.247 RESID 29 (C): HA 4.577 4.577 4.911 -0.334 RESID 29 (C): C 175.581 175.581 174.626 0.955 RESID 29 (C): CA 55.941 55.941 55.415 0.526 RESID 29 (C): CB 32.907 32.907 29.217 3.690 RESID 29 (C): H 8.652 8.652 8.443 0.209 RESID 30 (P): HA 4.491 4.491 4.455 0.036 RESID 30 (P): C 176.593 176.593 177.627 -1.034 RESID 30 (P): CA 64.074 64.074 64.226 -0.152 RESID 30 (P): CB 32.409 32.409 32.361 0.048 RESID 31 (R): N 124.318 124.318 117.933 6.385 RESID 31 (R): HA 4.415 4.415 4.251 0.164 RESID 31 (R): C 177.409 177.409 176.813 0.596 RESID 31 (R): CA 58.509 58.509 57.954 0.555 RESID 31 (R): CB 31.642 31.642 30.631 1.010 RESID 31 (R): H 9.638 9.638 7.790 1.848 RESID 32 (C): N 118.584 118.584 111.061 7.523 RESID 32 (C): HA 4.852 4.852 4.742 0.110 RESID 32 (C): C 176.332 176.332 174.361 1.971 RESID 32 (C): CA 58.567 58.567 57.874 0.693 RESID 32 (C): CB 32.641 32.641 29.340 3.301 RESID 32 (C): H 8.313 8.313 7.492 0.821 RESID 33 (E): N 119.064 119.064 120.355 -1.291 RESID 33 (E): HA 4.253 4.253 4.062 0.191 RESID 33 (E): C 174.816 174.816 174.720 0.096 RESID 33 (E): CA 57.889 57.889 57.372 0.517 RESID 33 (E): CB 26.776 26.776 28.518 -1.742 RESID 33 (E): H 8.006 8.006 8.502 -0.496 RESID 34 (S): N 117.186 117.186 114.230 2.956 RESID 34 (S): HA 5.094 5.094 4.689 0.405 RESID 34 (S): C 174.178 174.178 175.138 -0.960 RESID 34 (S): CA 58.007 58.007 57.581 0.426 RESID 34 (S): CB 66.113 66.113 64.791 1.322 RESID 34 (S): H 8.596 8.596 7.552 1.044 RESID 35 (G): N 107.077 107.077 110.155 -3.078 RESID 35 (G): C 176.050 176.050 173.893 2.157 RESID 35 (G): CA 44.802 44.802 44.823 -0.021 RESID 35 (G): H 8.626 8.626 8.571 0.055 RESID 36 (F): N 123.617 123.617 122.063 1.554 RESID 36 (F): HA 4.141 4.141 4.738 -0.597 RESID 36 (F): C 174.679 174.679 174.832 -0.153 RESID 36 (F): CA 57.258 57.258 55.968 1.290 RESID 36 (F): CB 37.714 37.714 38.858 -1.143 RESID 36 (F): H 8.276 8.276 7.654 0.622 RESID 37 (I): N 115.140 115.140 115.609 -0.469 RESID 37 (I): HA 5.912 5.912 5.054 0.858 RESID 37 (I): C 174.123 174.123 175.270 -1.147 RESID 37 (I): CA 57.928 57.928 59.252 -1.324 RESID 37 (I): CB 41.343 41.343 41.255 0.088 RESID 37 (I): H 7.726 7.726 7.225 0.501 RESID 38 (E): N 121.115 121.115 124.305 -3.190 RESID 38 (E): HA 5.002 5.002 4.709 0.293 RESID 38 (E): C 174.103 174.103 174.882 -0.779 RESID 38 (E): CA 54.517 54.517 54.235 0.282 RESID 38 (E): CB 35.512 35.512 33.103 2.409 RESID 38 (E): H 9.056 9.056 8.704 0.352 RESID 39 (E): N 128.638 128.638 124.451 4.187 RESID 39 (E): HA 3.749 3.749 3.840 -0.091 RESID 39 (E): C 175.154 175.154 175.881 -0.727 RESID 39 (E): CA 56.707 56.707 55.652 1.055 RESID 39 (E): CB 30.099 30.099 29.762 0.337 RESID 39 (E): H 9.279 9.279 8.414 0.865 N HA C CA CB H RESID 1 (M): -2.018 0.078 0.354 0.290 -0.042 -0.033 RESID 2 (A): 2.703 -0.160 1.618 0.907 -0.121 0.817 RESID 3 (E): -2.730 -0.013 0.697 0.557 0.395 0.230 RESID 4 (A): -2.259 -0.102 1.074 0.560 0.981 -0.024 RESID 5 (S): -1.943 0.209 0.127 -0.484 -0.530 0.364 RESID 6 (P): ----- 0.236 0.544 -0.986 0.123 ----- RESID 7 (H): 5.951 0.219 -1.283 -0.488 -2.831 0.570 RESID 8 (P): ----- 0.201 0.242 0.987 2.159 ----- RESID 9 (G): 1.177 ----- -1.078 0.017 ----- 0.496 RESID 10 (R): -4.640 0.332 1.209 -0.199 1.398 -0.059 RESID 11 (Y): -2.342 -0.019 -0.263 0.834 0.599 -0.667 RESID 12 (F): -1.085 -0.022 -0.192 0.643 2.296 0.233 RESID 13 (C): -0.651 -0.445 1.121 1.559 2.367 -0.529 RESID 14 (H): 2.338 -0.074 -0.599 0.632 2.852 0.212 RESID 15 (C): 6.099 0.077 0.828 0.077 1.252 0.785 RESID 16 (C): 4.452 -0.346 -0.067 1.518 3.813 1.714 RESID 17 (S): 1.823 -0.038 0.798 -0.906 1.276 0.122 RESID 18 (V): -6.491 0.183 -0.656 -1.145 0.726 -0.317 RESID 19 (E): -2.022 0.459 0.349 -0.344 -0.490 -0.342 RESID 20 (I): -1.900 0.081 1.565 -0.864 2.325 -0.735 RESID 21 (V): 2.395 0.214 0.899 1.049 -0.174 -0.206 RESID 22 (P): ----- -0.375 -1.011 0.408 0.008 ----- RESID 23 (R): -0.304 -0.059 -1.920 1.042 0.988 0.426 RESID 24 (L): 5.726 0.832 -0.173 -5.486 2.516 0.051 RESID 25 (P): ----- 0.189 -1.564 -1.059 2.550 ----- RESID 26 (D): 7.400 -0.226 0.854 1.970 -2.663 0.643 RESID 27 (Y): -2.614 -0.715 -0.182 2.047 -1.251 1.125 RESID 28 (I): 1.555 0.223 0.107 -1.567 1.387 -0.155 RESID 29 (C): 8.247 -0.334 0.955 0.526 3.690 0.209 RESID 30 (P): ----- 0.036 -1.034 -0.152 0.048 ----- RESID 31 (R): 6.385 0.164 0.596 0.555 1.010 1.848 RESID 32 (C): 7.523 0.110 1.971 0.693 3.301 0.821 RESID 33 (E): -1.291 0.191 0.096 0.517 -1.742 -0.496 RESID 34 (S): 2.956 0.405 -0.960 0.426 1.322 1.044 RESID 35 (G): -3.078 ----- 2.157 -0.021 ----- 0.055 RESID 36 (F): 1.554 -0.597 -0.153 1.290 -1.143 0.622 RESID 37 (I): -0.469 0.858 -1.147 -1.324 0.088 0.501 RESID 38 (E): -3.190 0.293 -0.779 0.282 2.409 0.352 RESID 39 (E): 4.187 -0.091 -0.727 1.055 0.337 0.865 DATA CS_STAT_INFO N RMS: 3.937 ppm Count: 34 Average Difference: -0.984 +/- 3.869 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 42 Average Difference: -0.059 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 40 Average Difference: -0.094 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 40 Average Difference: -0.149 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.787 ppm Count: 38 Average Difference: -0.825 +/- 1.606 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 34 Average Difference: -0.310 +/- 0.609 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.595 0.039 RESID 0 (S): C 174.736 174.736 174.314 0.422 RESID 0 (S): CA 58.487 58.487 58.378 0.109 RESID 0 (S): CB 64.077 64.077 62.666 1.411 RESID 1 (M): N 123.111 123.111 119.499 3.612 RESID 1 (M): HA 4.615 4.615 4.847 -0.232 RESID 1 (M): C 176.160 176.160 176.283 -0.123 RESID 1 (M): CA 55.819 55.819 55.029 0.790 RESID 1 (M): CB 32.881 32.881 33.307 -0.426 RESID 1 (M): H 8.610 8.610 7.942 0.668 RESID 2 (A): N 125.727 125.727 123.835 1.892 RESID 2 (A): HA 4.415 4.415 4.431 -0.016 RESID 2 (A): C 177.793 177.793 176.936 0.857 RESID 2 (A): CA 52.835 52.835 52.028 0.807 RESID 2 (A): CB 19.350 19.350 16.841 2.509 RESID 2 (A): H 8.361 8.361 8.341 0.020 RESID 3 (E): N 120.728 120.728 119.867 0.861 RESID 3 (E): HA 4.368 4.368 4.306 0.062 RESID 3 (E): C 176.197 176.197 176.370 -0.173 RESID 3 (E): CA 56.407 56.407 56.370 0.037 RESID 3 (E): CB 30.586 30.586 30.309 0.277 RESID 3 (E): H 8.301 8.301 8.162 0.139 RESID 4 (A): N 125.711 125.711 124.517 1.194 RESID 4 (A): HA 4.461 4.461 4.373 0.088 RESID 4 (A): C 177.520 177.520 176.869 0.651 RESID 4 (A): CA 52.439 52.439 52.684 -0.246 RESID 4 (A): CB 19.551 19.551 18.980 0.571 RESID 4 (A): H 8.311 8.311 7.906 0.405 RESID 5 (S): N 117.113 117.113 117.659 -0.546 RESID 5 (S): HA 4.848 4.848 4.838 0.010 RESID 5 (S): C 172.647 172.647 172.749 -0.102 RESID 5 (S): CA 56.392 56.392 56.769 -0.377 RESID 5 (S): CB 63.475 63.475 64.590 -1.115 RESID 5 (S): H 8.285 8.285 8.389 -0.104 RESID 6 (P): HA 4.534 4.534 4.600 -0.066 RESID 6 (P): C 176.521 176.521 176.151 0.370 RESID 6 (P): CA 63.367 63.367 63.020 0.347 RESID 6 (P): CB 32.279 32.279 30.910 1.369 RESID 7 (H): N 120.118 120.118 119.489 0.629 RESID 7 (H): HA 5.088 5.088 4.895 0.193 RESID 7 (H): C 172.565 172.565 174.238 -1.673 RESID 7 (H): CA 53.536 53.536 58.315 -4.779 RESID 7 (H): CB 29.265 29.265 29.750 -0.485 RESID 7 (H): H 8.523 8.523 8.417 0.106 RESID 8 (P): HA 4.627 4.627 4.873 -0.246 RESID 8 (P): C 177.434 177.434 176.172 1.262 RESID 8 (P): CA 63.535 63.535 63.142 0.394 RESID 8 (P): CB 32.395 32.395 30.015 2.380 RESID 9 (G): N 110.202 110.202 109.500 0.702 RESID 9 (G): C 172.999 172.999 174.141 -1.142 RESID 9 (G): CA 45.270 45.270 45.328 -0.058 RESID 9 (G): H 8.652 8.652 8.309 0.343 RESID 10 (R): N 120.708 120.708 121.400 -0.692 RESID 10 (R): HA 4.951 4.951 4.731 0.220 RESID 10 (R): C 175.187 175.187 174.258 0.929 RESID 10 (R): CA 55.524 55.524 56.202 -0.678 RESID 10 (R): CB 33.121 33.121 30.996 2.125 RESID 10 (R): H 8.320 8.320 7.673 0.647 RESID 11 (Y): N 120.662 120.662 122.261 -1.599 RESID 11 (Y): HA 5.420 5.420 5.406 0.014 RESID 11 (Y): C 173.769 173.769 174.132 -0.363 RESID 11 (Y): CA 56.744 56.744 56.410 0.334 RESID 11 (Y): CB 43.133 43.133 42.424 0.709 RESID 11 (Y): H 8.662 8.662 9.101 -0.439 RESID 12 (F): N 121.892 121.892 123.477 -1.585 RESID 12 (F): HA 4.932 4.932 4.995 -0.063 RESID 12 (F): C 173.732 173.732 173.750 -0.018 RESID 12 (F): CA 56.909 56.909 56.163 0.746 RESID 12 (F): CB 44.139 44.139 42.185 1.954 RESID 12 (F): H 9.458 9.458 9.402 0.056 RESID 13 (C): N 127.548 127.548 128.209 -0.661 RESID 13 (C): HA 4.932 4.932 5.467 -0.535 RESID 13 (C): C 176.293 176.293 174.592 1.701 RESID 13 (C): CA 57.571 57.571 55.679 1.892 RESID 13 (C): CB 31.319 31.319 29.249 2.070 RESID 13 (C): H 7.847 7.847 8.003 -0.156 RESID 14 (H): N 126.180 126.180 125.246 0.934 RESID 14 (H): HA 4.370 4.370 4.436 -0.066 RESID 14 (H): C 176.544 176.544 176.334 0.210 RESID 14 (H): CA 59.643 59.643 58.583 1.060 RESID 14 (H): CB 33.200 33.200 30.361 2.839 RESID 14 (H): H 9.230 9.230 8.952 0.278 RESID 15 (C): N 123.256 123.256 118.176 5.080 RESID 15 (C): HA 4.338 4.338 4.205 0.133 RESID 15 (C): C 176.772 176.772 176.336 0.436 RESID 15 (C): CA 61.739 61.739 60.320 1.419 RESID 15 (C): CB 28.384 28.384 28.563 -0.179 RESID 15 (C): H 8.998 8.998 8.256 0.742 RESID 16 (C): N 124.783 124.783 118.299 6.484 RESID 16 (C): HA 4.028 4.028 4.707 -0.679 RESID 16 (C): C 175.419 175.419 174.723 0.696 RESID 16 (C): CA 62.136 62.136 57.775 4.361 RESID 16 (C): CB 31.117 31.117 27.410 3.707 RESID 16 (C): H 9.696 9.696 8.275 1.421 RESID 17 (S): N 114.378 114.378 113.832 0.546 RESID 17 (S): HA 3.846 3.846 3.989 -0.143 RESID 17 (S): C 173.950 173.950 173.585 0.365 RESID 17 (S): CA 58.872 58.872 59.436 -0.564 RESID 17 (S): CB 61.833 61.833 61.061 0.772 RESID 17 (S): H 8.038 8.038 8.158 -0.120 RESID 18 (V): N 111.467 111.467 119.827 -8.360 RESID 18 (V): HA 4.695 4.695 4.416 0.279 RESID 18 (V): C 173.907 173.907 174.703 -0.796 RESID 18 (V): CA 58.941 58.941 60.796 -1.855 RESID 18 (V): CB 36.829 36.829 35.260 1.569 RESID 18 (V): H 6.545 6.545 7.039 -0.494 RESID 19 (E): N 122.406 122.406 125.224 -2.818 RESID 19 (E): HA 5.301 5.301 4.902 0.399 RESID 19 (E): C 176.576 176.576 175.884 0.692 RESID 19 (E): CA 56.506 56.506 56.992 -0.486 RESID 19 (E): CB 30.540 30.540 31.056 -0.516 RESID 19 (E): H 8.336 8.336 8.805 -0.469 RESID 20 (I): N 117.814 117.814 118.567 -0.753 RESID 20 (I): HA 4.852 4.852 4.757 0.095 RESID 20 (I): C 175.365 175.365 173.619 1.746 RESID 20 (I): CA 58.848 58.848 59.709 -0.861 RESID 20 (I): CB 44.635 44.635 42.293 2.342 RESID 20 (I): H 8.611 8.611 9.261 -0.650 RESID 21 (V): N 124.372 124.372 121.632 2.740 RESID 21 (V): HA 4.720 4.720 4.486 0.234 RESID 21 (V): C 174.800 174.800 174.217 0.583 RESID 21 (V): CA 59.430 59.430 58.784 0.646 RESID 21 (V): CB 32.452 32.452 33.247 -0.795 RESID 21 (V): H 8.163 8.163 8.392 -0.229 RESID 22 (P): HA 4.326 4.326 4.563 -0.237 RESID 22 (P): C 175.375 175.375 175.979 -0.604 RESID 22 (P): CA 62.349 62.349 62.129 0.220 RESID 22 (P): CB 32.405 32.405 32.329 0.076 RESID 23 (R): N 119.474 119.474 120.149 -0.675 RESID 23 (R): HA 4.423 4.423 4.486 -0.063 RESID 23 (R): C 175.517 175.517 177.124 -1.607 RESID 23 (R): CA 55.929 55.929 54.734 1.195 RESID 23 (R): CB 30.470 30.470 29.781 0.689 RESID 23 (R): H 8.559 8.559 8.238 0.321 RESID 24 (L): N 127.793 127.793 121.829 5.964 RESID 24 (L): HA 4.215 4.215 3.262 0.953 RESID 24 (L): C 175.538 175.538 175.907 -0.369 RESID 24 (L): CA 52.858 52.858 58.452 -5.594 RESID 24 (L): CB 41.471 41.471 38.812 2.659 RESID 24 (L): H 8.417 8.417 8.359 0.058 RESID 25 (P): HA 4.266 4.266 4.104 0.162 RESID 25 (P): C 175.656 175.656 177.363 -1.707 RESID 25 (P): CA 63.683 63.683 64.797 -1.114 RESID 25 (P): CB 34.226 34.226 31.687 2.539 RESID 26 (D): N 121.550 121.550 114.180 7.370 RESID 26 (D): HA 4.533 4.533 4.772 -0.239 RESID 26 (D): C 176.117 176.117 175.363 0.754 RESID 26 (D): CA 56.318 56.318 54.347 1.971 RESID 26 (D): CB 40.804 40.804 43.405 -2.601 RESID 26 (D): H 8.620 8.620 7.879 0.741 RESID 27 (Y): N 114.752 114.752 117.463 -2.711 RESID 27 (Y): HA 3.341 3.341 4.073 -0.732 RESID 27 (Y): C 173.721 173.721 173.876 -0.155 RESID 27 (Y): CA 60.614 60.614 58.717 1.897 RESID 27 (Y): CB 34.602 34.602 36.014 -1.413 RESID 27 (Y): H 8.368 8.368 7.305 1.063 RESID 28 (I): N 114.886 114.886 113.757 1.129 RESID 28 (I): HA 4.699 4.699 4.666 0.033 RESID 28 (I): C 174.763 174.763 175.064 -0.301 RESID 28 (I): CA 57.332 57.332 58.627 -1.295 RESID 28 (I): CB 41.965 41.965 41.306 0.659 RESID 28 (I): H 6.980 6.980 7.214 -0.234 RESID 29 (C): N 128.629 128.629 120.439 8.190 RESID 29 (C): HA 4.577 4.577 4.908 -0.331 RESID 29 (C): C 175.581 175.581 174.559 1.022 RESID 29 (C): CA 55.941 55.941 55.449 0.492 RESID 29 (C): CB 32.907 32.907 29.091 3.816 RESID 29 (C): H 8.652 8.652 8.433 0.219 RESID 30 (P): HA 4.491 4.491 4.460 0.031 RESID 30 (P): C 176.593 176.593 176.973 -0.380 RESID 30 (P): CA 64.074 64.074 63.974 0.100 RESID 30 (P): CB 32.409 32.409 32.319 0.090 RESID 31 (R): N 124.318 124.318 117.780 6.538 RESID 31 (R): HA 4.415 4.415 4.363 0.052 RESID 31 (R): C 177.409 177.409 176.363 1.046 RESID 31 (R): CA 58.509 58.509 56.504 2.005 RESID 31 (R): CB 31.642 31.642 29.782 1.859 RESID 31 (R): H 9.638 9.638 7.842 1.796 RESID 32 (C): N 118.584 118.584 112.392 6.192 RESID 32 (C): HA 4.852 4.852 4.509 0.343 RESID 32 (C): C 176.332 176.332 174.113 2.219 RESID 32 (C): CA 58.567 58.567 58.883 -0.316 RESID 32 (C): CB 32.641 32.641 28.306 4.335 RESID 32 (C): H 8.313 8.313 7.588 0.725 RESID 33 (E): N 119.064 119.064 120.773 -1.709 RESID 33 (E): HA 4.253 4.253 4.047 0.206 RESID 33 (E): C 174.816 174.816 175.087 -0.271 RESID 33 (E): CA 57.889 57.889 57.621 0.268 RESID 33 (E): CB 26.776 26.776 28.819 -2.043 RESID 33 (E): H 8.006 8.006 8.478 -0.472 RESID 34 (S): N 117.186 117.186 114.348 2.838 RESID 34 (S): HA 5.094 5.094 4.710 0.384 RESID 34 (S): C 174.178 174.178 175.161 -0.983 RESID 34 (S): CA 58.007 58.007 58.283 -0.276 RESID 34 (S): CB 66.113 66.113 64.718 1.395 RESID 34 (S): H 8.596 8.596 7.513 1.083 RESID 35 (G): N 107.077 107.077 110.144 -3.067 RESID 35 (G): C 176.050 176.050 174.691 1.359 RESID 35 (G): CA 44.802 44.802 45.013 -0.211 RESID 35 (G): H 8.626 8.626 8.797 -0.171 RESID 36 (F): N 123.617 123.617 122.730 0.887 RESID 36 (F): HA 4.141 4.141 4.587 -0.446 RESID 36 (F): C 174.679 174.679 174.550 0.129 RESID 36 (F): CA 57.258 57.258 56.311 0.947 RESID 36 (F): CB 37.714 37.714 37.445 0.269 RESID 36 (F): H 8.276 8.276 8.218 0.058 RESID 37 (I): N 115.140 115.140 115.501 -0.361 RESID 37 (I): HA 5.912 5.912 5.129 0.783 RESID 37 (I): C 174.123 174.123 175.322 -1.199 RESID 37 (I): CA 57.928 57.928 59.369 -1.441 RESID 37 (I): CB 41.343 41.343 40.088 1.255 RESID 37 (I): H 7.726 7.726 7.582 0.144 RESID 38 (E): N 121.115 121.115 125.460 -4.345 RESID 38 (E): HA 5.002 5.002 4.750 0.252 RESID 38 (E): C 174.103 174.103 174.999 -0.896 RESID 38 (E): CA 54.517 54.517 54.149 0.368 RESID 38 (E): CB 35.512 35.512 33.412 2.100 RESID 38 (E): H 9.056 9.056 8.921 0.135 RESID 39 (E): N 128.638 128.638 124.030 4.608 RESID 39 (E): HA 3.749 3.749 3.957 -0.208 RESID 39 (E): C 175.154 175.154 175.797 -0.643 RESID 39 (E): CA 56.707 56.707 55.935 0.772 RESID 39 (E): CB 30.099 30.099 30.326 -0.227 RESID 39 (E): H 9.279 9.279 8.590 0.689 N HA C CA CB H RESID 1 (M): 3.612 -0.232 -0.123 0.790 -0.426 0.668 RESID 2 (A): 1.892 -0.016 0.857 0.807 2.509 0.020 RESID 3 (E): 0.861 0.062 -0.173 0.037 0.277 0.139 RESID 4 (A): 1.194 0.088 0.651 -0.246 0.571 0.405 RESID 5 (S): -0.546 0.010 -0.102 -0.377 -1.115 -0.104 RESID 6 (P): ----- -0.066 0.370 0.347 1.369 ----- RESID 7 (H): 0.629 0.193 -1.673 -4.779 -0.485 0.106 RESID 8 (P): ----- -0.246 1.262 0.394 2.380 ----- RESID 9 (G): 0.702 ----- -1.142 -0.058 ----- 0.343 RESID 10 (R): -0.692 0.220 0.929 -0.678 2.125 0.647 RESID 11 (Y): -1.599 0.014 -0.363 0.334 0.709 -0.439 RESID 12 (F): -1.585 -0.063 -0.018 0.746 1.954 0.056 RESID 13 (C): -0.661 -0.535 1.701 1.892 2.070 -0.156 RESID 14 (H): 0.934 -0.066 0.210 1.060 2.839 0.278 RESID 15 (C): 5.080 0.133 0.436 1.419 -0.179 0.742 RESID 16 (C): 6.484 -0.679 0.696 4.361 3.707 1.421 RESID 17 (S): 0.546 -0.143 0.365 -0.564 0.772 -0.120 RESID 18 (V): -8.360 0.279 -0.796 -1.855 1.569 -0.494 RESID 19 (E): -2.818 0.399 0.692 -0.486 -0.516 -0.469 RESID 20 (I): -0.753 0.095 1.746 -0.861 2.342 -0.650 RESID 21 (V): 2.740 0.234 0.583 0.646 -0.795 -0.229 RESID 22 (P): ----- -0.237 -0.604 0.220 0.076 ----- RESID 23 (R): -0.675 -0.063 -1.607 1.195 0.689 0.321 RESID 24 (L): 5.964 0.953 -0.369 -5.594 2.659 0.058 RESID 25 (P): ----- 0.162 -1.707 -1.114 2.539 ----- RESID 26 (D): 7.370 -0.239 0.754 1.971 -2.601 0.741 RESID 27 (Y): -2.711 -0.732 -0.155 1.897 -1.413 1.063 RESID 28 (I): 1.129 0.033 -0.301 -1.295 0.659 -0.234 RESID 29 (C): 8.190 -0.331 1.022 0.492 3.816 0.219 RESID 30 (P): ----- 0.031 -0.380 0.100 0.090 ----- RESID 31 (R): 6.538 0.052 1.046 2.005 1.859 1.796 RESID 32 (C): 6.192 0.343 2.219 -0.316 4.335 0.725 RESID 33 (E): -1.709 0.206 -0.271 0.268 -2.043 -0.472 RESID 34 (S): 2.838 0.384 -0.983 -0.276 1.395 1.083 RESID 35 (G): -3.067 ----- 1.359 -0.211 ----- -0.171 RESID 36 (F): 0.887 -0.446 0.129 0.947 0.269 0.058 RESID 37 (I): -0.361 0.783 -1.199 -1.441 1.255 0.144 RESID 38 (E): -4.345 0.252 -0.896 0.368 2.100 0.135 RESID 39 (E): 4.608 -0.208 -0.643 0.772 -0.227 0.689 DATA CS_STAT_INFO N RMS: 3.794 ppm Count: 34 Average Difference: -1.133 +/- 3.676 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 42 Average Difference: -0.003 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 40 Average Difference: -0.099 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 1.644 ppm Count: 40 Average Difference: -0.076 +/- 1.663 ppm DATA CS_STAT_INFO CB RMS: 1.882 ppm Count: 38 Average Difference: -1.014 +/- 1.606 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 34 Average Difference: -0.245 +/- 0.566 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 0 (S): HA 4.634 4.634 4.558 0.076 RESID 0 (S): C 174.736 174.736 175.527 -0.791 RESID 0 (S): CA 58.487 58.487 58.788 -0.301 RESID 0 (S): CB 64.077 64.077 63.107 0.970 RESID 1 (M): N 123.111 123.111 124.995 -1.884 RESID 1 (M): HA 4.615 4.615 4.391 0.224 RESID 1 (M): C 176.160 176.160 176.999 -0.839 RESID 1 (M): CA 55.819 55.819 57.326 -1.507 RESID 1 (M): CB 32.881 32.881 32.975 -0.094 RESID 1 (M): H 8.610 8.610 8.356 0.254 RESID 2 (A): N 125.727 125.727 121.923 3.804 RESID 2 (A): HA 4.415 4.415 4.327 0.088 RESID 2 (A): C 177.793 177.793 176.960 0.833 RESID 2 (A): CA 52.835 52.835 51.507 1.328 RESID 2 (A): CB 19.350 19.350 17.243 2.107 RESID 2 (A): H 8.361 8.361 7.963 0.398 RESID 3 (E): N 120.728 120.728 120.556 0.172 RESID 3 (E): HA 4.368 4.368 4.022 0.346 RESID 3 (E): C 176.197 176.197 175.227 0.970 RESID 3 (E): CA 56.407 56.407 56.479 -0.072 RESID 3 (E): CB 30.586 30.586 30.546 0.040 RESID 3 (E): H 8.301 8.301 7.934 0.367 RESID 4 (A): N 125.711 125.711 128.174 -2.463 RESID 4 (A): HA 4.461 4.461 4.420 0.041 RESID 4 (A): C 177.520 177.520 177.198 0.322 RESID 4 (A): CA 52.439 52.439 51.789 0.650 RESID 4 (A): CB 19.551 19.551 18.173 1.378 RESID 4 (A): H 8.311 8.311 8.426 -0.115 RESID 5 (S): N 117.113 117.113 117.898 -0.785 RESID 5 (S): HA 4.848 4.848 4.527 0.321 RESID 5 (S): C 172.647 172.647 172.607 0.040 RESID 5 (S): CA 56.392 56.392 56.362 0.030 RESID 5 (S): CB 63.475 63.475 63.429 0.046 RESID 5 (S): H 8.285 8.285 7.738 0.547 RESID 6 (P): HA 4.534 4.534 4.210 0.324 RESID 6 (P): C 176.521 176.521 175.518 1.003 RESID 6 (P): CA 63.367 63.367 62.824 0.543 RESID 6 (P): CB 32.279 32.279 32.082 0.197 RESID 7 (H): N 120.118 120.118 121.143 -1.025 RESID 7 (H): HA 5.088 5.088 4.709 0.379 RESID 7 (H): C 172.565 172.565 173.958 -1.393 RESID 7 (H): CA 53.536 53.536 53.765 -0.229 RESID 7 (H): CB 29.265 29.265 30.246 -0.981 RESID 7 (H): H 8.523 8.523 8.174 0.349 RESID 8 (P): HA 4.627 4.627 4.746 -0.119 RESID 8 (P): C 177.434 177.434 176.396 1.038 RESID 8 (P): CA 63.535 63.535 62.606 0.929 RESID 8 (P): CB 32.395 32.395 32.936 -0.541 RESID 9 (G): N 110.202 110.202 108.987 1.215 RESID 9 (G): C 172.999 172.999 173.396 -0.397 RESID 9 (G): CA 45.270 45.270 44.746 0.524 RESID 9 (G): H 8.652 8.652 8.670 -0.018 RESID 10 (R): N 120.708 120.708 122.897 -2.189 RESID 10 (R): HA 4.951 4.951 4.763 0.188 RESID 10 (R): C 175.187 175.187 175.269 -0.082 RESID 10 (R): CA 55.524 55.524 56.111 -0.588 RESID 10 (R): CB 33.121 33.121 29.966 3.155 RESID 10 (R): H 8.320 8.320 8.443 -0.123 RESID 11 (Y): N 120.662 120.662 124.109 -3.447 RESID 11 (Y): HA 5.420 5.420 5.142 0.278 RESID 11 (Y): C 173.769 173.769 174.328 -0.559 RESID 11 (Y): CA 56.744 56.744 56.503 0.241 RESID 11 (Y): CB 43.133 43.133 42.154 0.979 RESID 11 (Y): H 8.662 8.662 8.908 -0.246 RESID 12 (F): N 121.892 121.892 123.280 -1.388 RESID 12 (F): HA 4.932 4.932 4.946 -0.014 RESID 12 (F): C 173.732 173.732 173.694 0.038 RESID 12 (F): CA 56.909 56.909 56.246 0.663 RESID 12 (F): CB 44.139 44.139 42.082 2.057 RESID 12 (F): H 9.458 9.458 9.333 0.125 RESID 13 (C): N 127.548 127.548 128.390 -0.842 RESID 13 (C): HA 4.932 4.932 5.406 -0.474 RESID 13 (C): C 176.293 176.293 175.222 1.071 RESID 13 (C): CA 57.571 57.571 55.584 1.987 RESID 13 (C): CB 31.319 31.319 28.407 2.912 RESID 13 (C): H 7.847 7.847 8.190 -0.343 RESID 14 (H): N 126.180 126.180 125.649 0.531 RESID 14 (H): HA 4.370 4.370 4.494 -0.124 RESID 14 (H): C 176.544 176.544 176.224 0.320 RESID 14 (H): CA 59.643 59.643 58.529 1.114 RESID 14 (H): CB 33.200 33.200 29.850 3.350 RESID 14 (H): H 9.230 9.230 9.193 0.037 RESID 15 (C): N 123.256 123.256 118.983 4.273 RESID 15 (C): HA 4.338 4.338 4.075 0.263 RESID 15 (C): C 176.772 176.772 176.375 0.397 RESID 15 (C): CA 61.739 61.739 62.531 -0.792 RESID 15 (C): CB 28.384 28.384 28.127 0.257 RESID 15 (C): H 8.998 8.998 7.988 1.010 RESID 16 (C): N 124.783 124.783 119.005 5.778 RESID 16 (C): HA 4.028 4.028 4.339 -0.311 RESID 16 (C): C 175.419 175.419 175.138 0.281 RESID 16 (C): CA 62.136 62.136 60.048 2.087 RESID 16 (C): CB 31.117 31.117 27.442 3.675 RESID 16 (C): H 9.696 9.696 7.877 1.819 RESID 17 (S): N 114.378 114.378 112.228 2.150 RESID 17 (S): HA 3.846 3.846 4.131 -0.285 RESID 17 (S): C 173.950 173.950 173.244 0.706 RESID 17 (S): CA 58.872 58.872 59.674 -0.802 RESID 17 (S): CB 61.833 61.833 61.354 0.479 RESID 17 (S): H 8.038 8.038 7.975 0.063 RESID 18 (V): N 111.467 111.467 117.855 -6.388 RESID 18 (V): HA 4.695 4.695 4.467 0.228 RESID 18 (V): C 173.907 173.907 174.656 -0.749 RESID 18 (V): CA 58.941 58.941 59.964 -1.023 RESID 18 (V): CB 36.829 36.829 36.192 0.637 RESID 18 (V): H 6.545 6.545 6.981 -0.436 RESID 19 (E): N 122.406 122.406 124.805 -2.399 RESID 19 (E): HA 5.301 5.301 4.745 0.556 RESID 19 (E): C 176.576 176.576 176.005 0.571 RESID 19 (E): CA 56.506 56.506 56.720 -0.214 RESID 19 (E): CB 30.540 30.540 31.093 -0.553 RESID 19 (E): H 8.336 8.336 8.663 -0.327 RESID 20 (I): N 117.814 117.814 118.620 -0.806 RESID 20 (I): HA 4.852 4.852 4.721 0.131 RESID 20 (I): C 175.365 175.365 173.707 1.658 RESID 20 (I): CA 58.848 58.848 59.407 -0.559 RESID 20 (I): CB 44.635 44.635 41.965 2.670 RESID 20 (I): H 8.611 8.611 9.247 -0.636 RESID 21 (V): N 124.372 124.372 121.269 3.103 RESID 21 (V): HA 4.720 4.720 4.960 -0.240 RESID 21 (V): C 174.800 174.800 174.123 0.677 RESID 21 (V): CA 59.430 59.430 58.652 0.778 RESID 21 (V): CB 32.452 32.452 33.546 -1.094 RESID 21 (V): H 8.163 8.163 8.355 -0.192 RESID 22 (P): HA 4.326 4.326 4.483 -0.157 RESID 22 (P): C 175.375 175.375 176.195 -0.820 RESID 22 (P): CA 62.349 62.349 62.171 0.178 RESID 22 (P): CB 32.405 32.405 32.343 0.062 RESID 23 (R): N 119.474 119.474 119.163 0.311 RESID 23 (R): HA 4.423 4.423 4.541 -0.118 RESID 23 (R): C 175.517 175.517 177.640 -2.123 RESID 23 (R): CA 55.929 55.929 54.683 1.246 RESID 23 (R): CB 30.470 30.470 29.888 0.582 RESID 23 (R): H 8.559 8.559 8.227 0.332 RESID 24 (L): N 127.793 127.793 122.400 5.393 RESID 24 (L): HA 4.215 4.215 3.343 0.872 RESID 24 (L): C 175.538 175.538 175.513 0.025 RESID 24 (L): CA 52.858 52.858 58.307 -5.449 RESID 24 (L): CB 41.471 41.471 39.037 2.434 RESID 24 (L): H 8.417 8.417 8.338 0.079 RESID 25 (P): HA 4.266 4.266 4.013 0.253 RESID 25 (P): C 175.656 175.656 177.223 -1.567 RESID 25 (P): CA 63.683 63.683 64.794 -1.111 RESID 25 (P): CB 34.226 34.226 31.601 2.626 RESID 26 (D): N 121.550 121.550 114.122 7.428 RESID 26 (D): HA 4.533 4.533 4.760 -0.227 RESID 26 (D): C 176.117 176.117 175.429 0.688 RESID 26 (D): CA 56.318 56.318 54.430 1.888 RESID 26 (D): CB 40.804 40.804 43.335 -2.531 RESID 26 (D): H 8.620 8.620 8.012 0.608 RESID 27 (Y): N 114.752 114.752 117.033 -2.281 RESID 27 (Y): HA 3.341 3.341 4.056 -0.715 RESID 27 (Y): C 173.721 173.721 174.099 -0.378 RESID 27 (Y): CA 60.614 60.614 58.591 2.023 RESID 27 (Y): CB 34.602 34.602 35.739 -1.137 RESID 27 (Y): H 8.368 8.368 7.252 1.116 RESID 28 (I): N 114.886 114.886 113.413 1.473 RESID 28 (I): HA 4.699 4.699 4.462 0.237 RESID 28 (I): C 174.763 174.763 174.896 -0.133 RESID 28 (I): CA 57.332 57.332 59.361 -2.029 RESID 28 (I): CB 41.965 41.965 39.655 2.310 RESID 28 (I): H 6.980 6.980 7.261 -0.281 RESID 29 (C): N 128.629 128.629 120.726 7.903 RESID 29 (C): HA 4.577 4.577 4.880 -0.303 RESID 29 (C): C 175.581 175.581 174.719 0.862 RESID 29 (C): CA 55.941 55.941 55.382 0.559 RESID 29 (C): CB 32.907 32.907 29.145 3.762 RESID 29 (C): H 8.652 8.652 8.500 0.152 RESID 30 (P): HA 4.491 4.491 4.463 0.028 RESID 30 (P): C 176.593 176.593 177.127 -0.534 RESID 30 (P): CA 64.074 64.074 64.473 -0.399 RESID 30 (P): CB 32.409 32.409 32.036 0.373 RESID 31 (R): N 124.318 124.318 117.090 7.228 RESID 31 (R): HA 4.415 4.415 4.277 0.138 RESID 31 (R): C 177.409 177.409 177.036 0.373 RESID 31 (R): CA 58.509 58.509 57.521 0.988 RESID 31 (R): CB 31.642 31.642 30.792 0.850 RESID 31 (R): H 9.638 9.638 7.726 1.912 RESID 32 (C): N 118.584 118.584 111.901 6.683 RESID 32 (C): HA 4.852 4.852 4.763 0.089 RESID 32 (C): C 176.332 176.332 174.281 2.051 RESID 32 (C): CA 58.567 58.567 57.675 0.892 RESID 32 (C): CB 32.641 32.641 29.390 3.252 RESID 32 (C): H 8.313 8.313 7.581 0.732 RESID 33 (E): N 119.064 119.064 120.354 -1.290 RESID 33 (E): HA 4.253 4.253 4.050 0.203 RESID 33 (E): C 174.816 174.816 174.680 0.136 RESID 33 (E): CA 57.889 57.889 57.486 0.403 RESID 33 (E): CB 26.776 26.776 28.569 -1.793 RESID 33 (E): H 8.006 8.006 8.532 -0.526 RESID 34 (S): N 117.186 117.186 114.357 2.829 RESID 34 (S): HA 5.094 5.094 4.753 0.341 RESID 34 (S): C 174.178 174.178 175.297 -1.119 RESID 34 (S): CA 58.007 58.007 57.627 0.381 RESID 34 (S): CB 66.113 66.113 64.707 1.406 RESID 34 (S): H 8.596 8.596 7.490 1.106 RESID 35 (G): N 107.077 107.077 111.309 -4.232 RESID 35 (G): C 176.050 176.050 174.470 1.580 RESID 35 (G): CA 44.802 44.802 45.244 -0.442 RESID 35 (G): H 8.626 8.626 8.930 -0.304 RESID 36 (F): N 123.617 123.617 123.327 0.290 RESID 36 (F): HA 4.141 4.141 4.617 -0.476 RESID 36 (F): C 174.679 174.679 174.433 0.246 RESID 36 (F): CA 57.258 57.258 56.157 1.101 RESID 36 (F): CB 37.714 37.714 37.808 -0.094 RESID 36 (F): H 8.276 8.276 7.845 0.431 RESID 37 (I): N 115.140 115.140 115.632 -0.492 RESID 37 (I): HA 5.912 5.912 5.137 0.775 RESID 37 (I): C 174.123 174.123 175.283 -1.160 RESID 37 (I): CA 57.928 57.928 59.222 -1.294 RESID 37 (I): CB 41.343 41.343 40.471 0.872 RESID 37 (I): H 7.726 7.726 7.506 0.220 RESID 38 (E): N 121.115 121.115 124.988 -3.873 RESID 38 (E): HA 5.002 5.002 4.752 0.250 RESID 38 (E): C 174.103 174.103 175.087 -0.984 RESID 38 (E): CA 54.517 54.517 54.181 0.336 RESID 38 (E): CB 35.512 35.512 33.173 2.339 RESID 38 (E): H 9.056 9.056 8.964 0.092 RESID 39 (E): N 128.638 128.638 125.564 3.074 RESID 39 (E): HA 3.749 3.749 3.784 -0.035 RESID 39 (E): C 175.154 175.154 175.891 -0.737 RESID 39 (E): CA 56.707 56.707 55.825 0.882 RESID 39 (E): CB 30.099 30.099 30.027 0.072 RESID 39 (E): H 9.279 9.279 8.584 0.695 N HA C CA CB H RESID 1 (M): -1.884 0.224 -0.839 -1.507 -0.094 0.254 RESID 2 (A): 3.804 0.088 0.833 1.328 2.107 0.398 RESID 3 (E): 0.172 0.346 0.970 -0.072 0.040 0.367 RESID 4 (A): -2.463 0.041 0.322 0.650 1.378 -0.115 RESID 5 (S): -0.785 0.321 0.040 0.030 0.046 0.547 RESID 6 (P): ----- 0.324 1.003 0.543 0.197 ----- RESID 7 (H): -1.025 0.379 -1.393 -0.229 -0.981 0.349 RESID 8 (P): ----- -0.119 1.038 0.929 -0.541 ----- RESID 9 (G): 1.215 ----- -0.397 0.524 ----- -0.018 RESID 10 (R): -2.189 0.188 -0.082 -0.588 3.155 -0.123 RESID 11 (Y): -3.447 0.278 -0.559 0.241 0.979 -0.246 RESID 12 (F): -1.388 -0.014 0.038 0.663 2.057 0.125 RESID 13 (C): -0.842 -0.474 1.071 1.987 2.912 -0.343 RESID 14 (H): 0.531 -0.124 0.320 1.114 3.350 0.037 RESID 15 (C): 4.273 0.263 0.397 -0.792 0.257 1.010 RESID 16 (C): 5.778 -0.311 0.281 2.087 3.675 1.819 RESID 17 (S): 2.150 -0.285 0.706 -0.802 0.479 0.063 RESID 18 (V): -6.388 0.228 -0.749 -1.023 0.637 -0.436 RESID 19 (E): -2.399 0.556 0.571 -0.214 -0.553 -0.327 RESID 20 (I): -0.806 0.131 1.658 -0.559 2.670 -0.636 RESID 21 (V): 3.103 -0.240 0.677 0.778 -1.094 -0.192 RESID 22 (P): ----- -0.157 -0.820 0.178 0.062 ----- RESID 23 (R): 0.311 -0.118 -2.123 1.246 0.582 0.332 RESID 24 (L): 5.393 0.872 0.025 -5.449 2.434 0.079 RESID 25 (P): ----- 0.253 -1.567 -1.111 2.626 ----- RESID 26 (D): 7.428 -0.227 0.688 1.888 -2.531 0.608 RESID 27 (Y): -2.281 -0.715 -0.378 2.023 -1.137 1.116 RESID 28 (I): 1.473 0.237 -0.133 -2.029 2.310 -0.281 RESID 29 (C): 7.903 -0.303 0.862 0.559 3.762 0.152 RESID 30 (P): ----- 0.028 -0.534 -0.399 0.373 ----- RESID 31 (R): 7.228 0.138 0.373 0.988 0.850 1.912 RESID 32 (C): 6.683 0.089 2.051 0.892 3.252 0.732 RESID 33 (E): -1.290 0.203 0.136 0.403 -1.793 -0.526 RESID 34 (S): 2.829 0.341 -1.119 0.381 1.406 1.106 RESID 35 (G): -4.232 ----- 1.580 -0.442 ----- -0.304 RESID 36 (F): 0.290 -0.476 0.246 1.101 -0.094 0.431 RESID 37 (I): -0.492 0.775 -1.160 -1.294 0.872 0.220 RESID 38 (E): -3.873 0.250 -0.984 0.336 2.339 0.092 RESID 39 (E): 3.074 -0.035 -0.737 0.882 0.072 0.695 DATA CS_STAT_INFO N RMS: 3.692 ppm Count: 34 Average Difference: -0.819 +/- 3.654 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 42 Average Difference: -0.057 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 40 Average Difference: -0.038 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 40 Average Difference: -0.123 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 1.846 ppm Count: 38 Average Difference: -0.974 +/- 1.589 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 34 Average Difference: -0.262 +/- 0.605 ppm