For BMRB entry 17929: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 122.414 3.152 RESID 24 (D): CA 53.330 53.330 54.645 -1.315 RESID 24 (D): H 8.429 8.429 8.529 -0.100 RESID 26 (L): N 119.147 119.147 118.592 0.555 RESID 26 (L): CA 58.488 58.488 57.797 0.691 RESID 26 (L): H 8.190 8.190 8.035 0.155 RESID 27 (V): N 121.008 121.008 118.305 2.703 RESID 27 (V): CA 65.487 65.487 66.427 -0.940 RESID 27 (V): H 7.255 7.255 7.577 -0.322 RESID 28 (V): N 123.961 123.961 119.333 4.628 RESID 28 (V): CA 67.586 67.586 65.306 2.280 RESID 28 (V): H 8.171 8.171 7.478 0.693 RESID 29 (A): N 121.779 121.779 122.381 -0.602 RESID 29 (A): CA 55.896 55.896 55.495 0.401 RESID 29 (A): H 8.418 8.418 8.087 0.331 RESID 30 (A): N 118.633 118.633 120.500 -1.867 RESID 30 (A): CA 55.481 55.481 55.046 0.435 RESID 30 (A): H 8.636 8.636 7.609 1.027 RESID 31 (S): N 119.981 119.981 115.092 4.889 RESID 31 (S): CA 63.672 63.672 61.615 2.057 RESID 31 (S): H 8.267 8.267 7.500 0.767 RESID 32 (I): N 122.292 122.292 120.804 1.488 RESID 32 (I): CA 65.616 65.616 65.147 0.469 RESID 32 (I): H 7.797 7.797 8.264 -0.467 RESID 33 (I): N 121.008 121.008 118.942 2.066 RESID 33 (I): CA 65.538 65.538 64.682 0.856 RESID 33 (I): H 7.996 7.996 7.399 0.597 RESID 34 (G): N 123.769 123.769 108.715 15.054 RESID 34 (G): CA 47.264 47.264 47.431 -0.167 RESID 34 (G): H 8.061 8.061 7.967 0.094 RESID 36 (L): N 120.377 120.377 120.834 -0.457 RESID 36 (L): H 8.113 8.113 7.386 0.727 RESID 37 (H): N 118.796 118.796 117.680 1.116 RESID 37 (H): H 9.052 9.052 7.856 1.196 RESID 39 (I): N 121.245 121.245 118.654 2.591 RESID 39 (I): H 8.200 8.200 7.661 0.539 RESID 40 (A): N 121.330 121.330 120.379 0.951 RESID 40 (A): H 8.835 8.835 8.071 0.764 RESID 41 (W): N 119.054 119.054 121.200 -2.146 RESID 41 (W): H 8.520 8.520 7.915 0.605 RESID 42 (T): N 117.474 117.474 113.719 3.755 RESID 42 (T): H 8.068 8.068 7.560 0.508 RESID 43 (I): N 120.749 120.749 115.445 5.304 RESID 43 (I): H 8.020 8.020 7.413 0.607 RESID 44 (G): N 107.156 107.156 108.298 -1.142 RESID 44 (G): H 8.067 8.067 7.487 0.580 RESID 45 (H): N 121.329 121.329 122.713 -1.384 RESID 45 (H): CA 59.466 59.466 58.172 1.294 RESID 45 (H): H 7.815 7.815 8.025 -0.210 RESID 46 (L): N 119.724 119.724 118.776 0.948 RESID 46 (L): CA 57.258 57.258 57.609 -0.352 RESID 46 (L): H 8.075 8.075 7.633 0.442 RESID 47 (N): N 117.028 117.028 118.311 -1.283 RESID 47 (N): CA 54.911 54.911 56.313 -1.402 RESID 47 (N): H 7.995 7.995 7.783 0.212 RESID 48 (Q): N 118.954 118.954 119.784 -0.830 RESID 48 (Q): CA 56.985 56.985 58.534 -1.549 RESID 48 (Q): H 7.672 7.672 7.640 0.032 RESID 49 (I): N 119.836 119.836 119.024 0.812 RESID 49 (I): H 7.679 7.679 7.261 0.418 RESID 50 (K): N 124.429 124.429 119.178 5.251 RESID 50 (K): H 8.018 8.018 7.751 0.267 N HA C CA CB H RESID 26 (L): 0.555 ----- ----- 0.691 ----- 0.155 RESID 27 (V): 2.703 ----- ----- -0.940 ----- -0.322 RESID 28 (V): 4.628 ----- ----- 2.280 ----- 0.693 RESID 29 (A): -0.602 ----- ----- 0.401 ----- 0.331 RESID 30 (A): -1.867 ----- ----- 0.435 ----- 1.027 RESID 31 (S): 4.889 ----- ----- 2.057 ----- 0.767 RESID 32 (I): 1.488 ----- ----- 0.469 ----- -0.467 RESID 33 (I): 2.066 ----- ----- 0.856 ----- 0.597 RESID 34 (G): 15.054 ----- ----- -0.167 ----- 0.094 RESID 36 (L): -0.457 ----- ----- ----- ----- 0.727 RESID 37 (H): 1.116 ----- ----- ----- ----- 1.196 RESID 39 (I): 2.591 ----- ----- ----- ----- 0.539 RESID 40 (A): 0.951 ----- ----- ----- ----- 0.764 RESID 41 (W): -2.146 ----- ----- ----- ----- 0.605 RESID 42 (T): 3.755 ----- ----- ----- ----- 0.508 RESID 43 (I): 5.304 ----- ----- ----- ----- 0.607 RESID 44 (G): -1.142 ----- ----- ----- ----- 0.580 RESID 45 (H): -1.384 ----- ----- 1.294 ----- -0.210 RESID 46 (L): 0.948 ----- ----- -0.352 ----- 0.442 RESID 47 (N): -1.283 ----- ----- -1.402 ----- 0.212 RESID 48 (Q): -0.830 ----- ----- -1.549 ----- 0.032 RESID 49 (I): 0.812 ----- ----- ----- ----- 0.418 RESID 50 (K): 5.251 ----- ----- ----- ----- 0.267 DATA CS_STAT_INFO N RMS: 4.033 ppm Count: 24 Average Difference: -1.898 +/- 3.635 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 14 Average Difference: -0.197 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 24 Average Difference: -0.394 +/- 0.413 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 121.563 4.003 RESID 24 (D): CA 53.330 53.330 54.431 -1.101 RESID 24 (D): H 8.429 8.429 8.398 0.031 RESID 26 (L): N 119.147 119.147 118.442 0.705 RESID 26 (L): CA 58.488 58.488 57.777 0.711 RESID 26 (L): H 8.190 8.190 7.898 0.292 RESID 27 (V): N 121.008 121.008 118.166 2.842 RESID 27 (V): CA 65.487 65.487 66.650 -1.163 RESID 27 (V): H 7.255 7.255 8.148 -0.893 RESID 28 (V): N 123.961 123.961 119.391 4.570 RESID 28 (V): CA 67.586 67.586 65.305 2.281 RESID 28 (V): H 8.171 8.171 7.703 0.468 RESID 29 (A): N 121.779 121.779 122.381 -0.602 RESID 29 (A): CA 55.896 55.896 55.565 0.331 RESID 29 (A): H 8.418 8.418 8.197 0.221 RESID 30 (A): N 118.633 118.633 120.425 -1.792 RESID 30 (A): CA 55.481 55.481 55.107 0.374 RESID 30 (A): H 8.636 8.636 7.615 1.021 RESID 31 (S): N 119.981 119.981 115.058 4.923 RESID 31 (S): CA 63.672 63.672 61.579 2.093 RESID 31 (S): H 8.267 8.267 7.482 0.785 RESID 32 (I): N 122.292 122.292 121.598 0.694 RESID 32 (I): CA 65.616 65.616 65.247 0.369 RESID 32 (I): H 7.797 7.797 8.260 -0.463 RESID 33 (I): N 121.008 121.008 118.813 2.195 RESID 33 (I): CA 65.538 65.538 65.221 0.317 RESID 33 (I): H 7.996 7.996 7.604 0.392 RESID 34 (G): N 123.769 123.769 108.264 15.505 RESID 34 (G): CA 47.264 47.264 47.302 -0.038 RESID 34 (G): H 8.061 8.061 7.872 0.189 RESID 36 (L): N 120.377 120.377 120.666 -0.289 RESID 36 (L): H 8.113 8.113 7.483 0.630 RESID 37 (H): N 118.796 118.796 116.483 2.313 RESID 37 (H): H 9.052 9.052 7.859 1.193 RESID 39 (I): N 121.245 121.245 117.597 3.648 RESID 39 (I): H 8.200 8.200 7.846 0.354 RESID 40 (A): N 121.330 121.330 121.693 -0.363 RESID 40 (A): H 8.835 8.835 7.556 1.279 RESID 41 (W): N 119.054 119.054 121.114 -2.060 RESID 41 (W): H 8.520 8.520 7.922 0.598 RESID 42 (T): N 117.474 117.474 114.404 3.070 RESID 42 (T): H 8.068 8.068 7.477 0.591 RESID 43 (I): N 120.749 120.749 117.080 3.669 RESID 43 (I): H 8.020 8.020 7.388 0.632 RESID 44 (G): N 107.156 107.156 108.451 -1.295 RESID 44 (G): H 8.067 8.067 7.756 0.311 RESID 45 (H): N 121.329 121.329 123.085 -1.756 RESID 45 (H): CA 59.466 59.466 59.534 -0.068 RESID 45 (H): H 7.815 7.815 8.214 -0.399 RESID 46 (L): N 119.724 119.724 118.064 1.660 RESID 46 (L): CA 57.258 57.258 57.941 -0.683 RESID 46 (L): H 8.075 8.075 7.684 0.391 RESID 47 (N): N 117.028 117.028 118.229 -1.201 RESID 47 (N): CA 54.911 54.911 56.107 -1.196 RESID 47 (N): H 7.995 7.995 8.178 -0.183 RESID 48 (Q): N 118.954 118.954 119.998 -1.044 RESID 48 (Q): CA 56.985 56.985 58.442 -1.457 RESID 48 (Q): H 7.672 7.672 7.488 0.184 RESID 49 (I): N 119.836 119.836 118.084 1.752 RESID 49 (I): H 7.679 7.679 7.521 0.158 RESID 50 (K): N 124.429 124.429 119.209 5.220 RESID 50 (K): H 8.018 8.018 8.056 -0.038 N HA C CA CB H RESID 26 (L): 0.705 ----- ----- 0.711 ----- 0.292 RESID 27 (V): 2.842 ----- ----- -1.163 ----- -0.893 RESID 28 (V): 4.570 ----- ----- 2.281 ----- 0.468 RESID 29 (A): -0.602 ----- ----- 0.331 ----- 0.221 RESID 30 (A): -1.792 ----- ----- 0.374 ----- 1.021 RESID 31 (S): 4.923 ----- ----- 2.093 ----- 0.785 RESID 32 (I): 0.694 ----- ----- 0.369 ----- -0.463 RESID 33 (I): 2.195 ----- ----- 0.317 ----- 0.392 RESID 34 (G): 15.505 ----- ----- -0.038 ----- 0.189 RESID 36 (L): -0.289 ----- ----- ----- ----- 0.630 RESID 37 (H): 2.313 ----- ----- ----- ----- 1.193 RESID 39 (I): 3.648 ----- ----- ----- ----- 0.354 RESID 40 (A): -0.363 ----- ----- ----- ----- 1.279 RESID 41 (W): -2.060 ----- ----- ----- ----- 0.598 RESID 42 (T): 3.070 ----- ----- ----- ----- 0.591 RESID 43 (I): 3.669 ----- ----- ----- ----- 0.632 RESID 44 (G): -1.295 ----- ----- ----- ----- 0.311 RESID 45 (H): -1.756 ----- ----- -0.068 ----- -0.399 RESID 46 (L): 1.660 ----- ----- -0.683 ----- 0.391 RESID 47 (N): -1.201 ----- ----- -1.196 ----- -0.183 RESID 48 (Q): -1.044 ----- ----- -1.457 ----- 0.184 RESID 49 (I): 1.752 ----- ----- ----- ----- 0.158 RESID 50 (K): 5.220 ----- ----- ----- ----- -0.038 DATA CS_STAT_INFO N RMS: 4.110 ppm Count: 24 Average Difference: -1.932 +/- 3.705 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 14 Average Difference: -0.055 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 24 Average Difference: -0.323 +/- 0.507 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 121.890 3.676 RESID 24 (D): CA 53.330 53.330 54.477 -1.147 RESID 24 (D): H 8.429 8.429 8.432 -0.003 RESID 26 (L): N 119.147 119.147 120.259 -1.112 RESID 26 (L): CA 58.488 58.488 57.842 0.646 RESID 26 (L): H 8.190 8.190 7.938 0.252 RESID 27 (V): N 121.008 121.008 118.276 2.732 RESID 27 (V): CA 65.487 65.487 66.145 -0.658 RESID 27 (V): H 7.255 7.255 7.399 -0.144 RESID 28 (V): N 123.961 123.961 118.958 5.003 RESID 28 (V): CA 67.586 67.586 65.131 2.455 RESID 28 (V): H 8.171 8.171 7.463 0.708 RESID 29 (A): N 121.779 121.779 122.536 -0.757 RESID 29 (A): CA 55.896 55.896 55.371 0.525 RESID 29 (A): H 8.418 8.418 7.701 0.717 RESID 30 (A): N 118.633 118.633 120.579 -1.946 RESID 30 (A): CA 55.481 55.481 55.112 0.369 RESID 30 (A): H 8.636 8.636 7.633 1.003 RESID 31 (S): N 119.981 119.981 115.001 4.980 RESID 31 (S): CA 63.672 63.672 61.477 2.195 RESID 31 (S): H 8.267 8.267 7.528 0.739 RESID 32 (I): N 122.292 122.292 121.666 0.626 RESID 32 (I): CA 65.616 65.616 65.226 0.390 RESID 32 (I): H 7.797 7.797 8.005 -0.208 RESID 33 (I): N 121.008 121.008 118.939 2.069 RESID 33 (I): CA 65.538 65.538 65.264 0.274 RESID 33 (I): H 7.996 7.996 7.557 0.439 RESID 34 (G): N 123.769 123.769 108.164 15.605 RESID 34 (G): CA 47.264 47.264 47.360 -0.096 RESID 34 (G): H 8.061 8.061 8.093 -0.032 RESID 36 (L): N 120.377 120.377 120.407 -0.030 RESID 36 (L): H 8.113 8.113 7.366 0.747 RESID 37 (H): N 118.796 118.796 117.364 1.432 RESID 37 (H): H 9.052 9.052 7.770 1.282 RESID 39 (I): N 121.245 121.245 116.531 4.714 RESID 39 (I): H 8.200 8.200 7.972 0.228 RESID 40 (A): N 121.330 121.330 122.703 -1.373 RESID 40 (A): H 8.835 8.835 7.479 1.356 RESID 41 (W): N 119.054 119.054 120.825 -1.771 RESID 41 (W): H 8.520 8.520 8.467 0.053 RESID 42 (T): N 117.474 117.474 114.154 3.320 RESID 42 (T): H 8.068 8.068 7.557 0.511 RESID 43 (I): N 120.749 120.749 117.803 2.946 RESID 43 (I): H 8.020 8.020 7.458 0.562 RESID 44 (G): N 107.156 107.156 108.501 -1.345 RESID 44 (G): H 8.067 8.067 7.747 0.320 RESID 45 (H): N 121.329 121.329 123.070 -1.741 RESID 45 (H): CA 59.466 59.466 58.379 1.087 RESID 45 (H): H 7.815 7.815 7.960 -0.145 RESID 46 (L): N 119.724 119.724 118.860 0.864 RESID 46 (L): CA 57.258 57.258 57.749 -0.491 RESID 46 (L): H 8.075 8.075 7.687 0.388 RESID 47 (N): N 117.028 117.028 118.081 -1.053 RESID 47 (N): CA 54.911 54.911 55.972 -1.061 RESID 47 (N): H 7.995 7.995 8.235 -0.240 RESID 48 (Q): N 118.954 118.954 120.324 -1.370 RESID 48 (Q): CA 56.985 56.985 58.601 -1.616 RESID 48 (Q): H 7.672 7.672 7.529 0.143 RESID 49 (I): N 119.836 119.836 117.923 1.913 RESID 49 (I): H 7.679 7.679 7.220 0.459 RESID 50 (K): N 124.429 124.429 119.932 4.497 RESID 50 (K): H 8.018 8.018 7.929 0.089 N HA C CA CB H RESID 26 (L): -1.112 ----- ----- 0.646 ----- 0.252 RESID 27 (V): 2.732 ----- ----- -0.658 ----- -0.144 RESID 28 (V): 5.003 ----- ----- 2.455 ----- 0.708 RESID 29 (A): -0.757 ----- ----- 0.525 ----- 0.717 RESID 30 (A): -1.946 ----- ----- 0.369 ----- 1.003 RESID 31 (S): 4.980 ----- ----- 2.195 ----- 0.739 RESID 32 (I): 0.626 ----- ----- 0.390 ----- -0.208 RESID 33 (I): 2.069 ----- ----- 0.274 ----- 0.439 RESID 34 (G): 15.605 ----- ----- -0.096 ----- -0.032 RESID 36 (L): -0.030 ----- ----- ----- ----- 0.747 RESID 37 (H): 1.432 ----- ----- ----- ----- 1.282 RESID 39 (I): 4.714 ----- ----- ----- ----- 0.228 RESID 40 (A): -1.373 ----- ----- ----- ----- 1.356 RESID 41 (W): -1.771 ----- ----- ----- ----- 0.053 RESID 42 (T): 3.320 ----- ----- ----- ----- 0.511 RESID 43 (I): 2.946 ----- ----- ----- ----- 0.562 RESID 44 (G): -1.345 ----- ----- ----- ----- 0.320 RESID 45 (H): -1.741 ----- ----- 1.087 ----- -0.145 RESID 46 (L): 0.864 ----- ----- -0.491 ----- 0.388 RESID 47 (N): -1.053 ----- ----- -1.061 ----- -0.240 RESID 48 (Q): -1.370 ----- ----- -1.616 ----- 0.143 RESID 49 (I): 1.913 ----- ----- ----- ----- 0.459 RESID 50 (K): 4.497 ----- ----- ----- ----- 0.089 DATA CS_STAT_INFO N RMS: 4.113 ppm Count: 24 Average Difference: -1.745 +/- 3.805 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 14 Average Difference: -0.205 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 24 Average Difference: -0.384 +/- 0.447 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 122.722 2.844 RESID 24 (D): CA 53.330 53.330 54.411 -1.081 RESID 24 (D): H 8.429 8.429 8.551 -0.122 RESID 26 (L): N 119.147 119.147 117.922 1.225 RESID 26 (L): CA 58.488 58.488 57.596 0.892 RESID 26 (L): H 8.190 8.190 7.816 0.374 RESID 27 (V): N 121.008 121.008 118.133 2.875 RESID 27 (V): CA 65.487 65.487 66.370 -0.883 RESID 27 (V): H 7.255 7.255 7.730 -0.475 RESID 28 (V): N 123.961 123.961 119.303 4.658 RESID 28 (V): CA 67.586 67.586 64.984 2.602 RESID 28 (V): H 8.171 8.171 7.241 0.930 RESID 29 (A): N 121.779 121.779 122.491 -0.712 RESID 29 (A): CA 55.896 55.896 55.479 0.417 RESID 29 (A): H 8.418 8.418 7.816 0.602 RESID 30 (A): N 118.633 118.633 120.322 -1.689 RESID 30 (A): CA 55.481 55.481 55.023 0.459 RESID 30 (A): H 8.636 8.636 7.641 0.995 RESID 31 (S): N 119.981 119.981 114.633 5.348 RESID 31 (S): CA 63.672 63.672 61.181 2.490 RESID 31 (S): H 8.267 8.267 7.504 0.763 RESID 32 (I): N 122.292 122.292 121.672 0.620 RESID 32 (I): CA 65.616 65.616 65.465 0.151 RESID 32 (I): H 7.797 7.797 8.123 -0.326 RESID 33 (I): N 121.008 121.008 119.217 1.791 RESID 33 (I): CA 65.538 65.538 65.605 -0.066 RESID 33 (I): H 7.996 7.996 7.598 0.398 RESID 34 (G): N 123.769 123.769 108.340 15.429 RESID 34 (G): CA 47.264 47.264 47.300 -0.036 RESID 34 (G): H 8.061 8.061 7.821 0.240 RESID 36 (L): N 120.377 120.377 120.870 -0.493 RESID 36 (L): H 8.113 8.113 8.091 0.022 RESID 37 (H): N 118.796 118.796 117.925 0.871 RESID 37 (H): H 9.052 9.052 8.856 0.196 RESID 39 (I): N 121.245 121.245 118.087 3.158 RESID 39 (I): H 8.200 8.200 7.777 0.423 RESID 40 (A): N 121.330 121.330 121.422 -0.092 RESID 40 (A): H 8.835 8.835 7.351 1.484 RESID 41 (W): N 119.054 119.054 120.929 -1.875 RESID 41 (W): H 8.520 8.520 7.703 0.817 RESID 42 (T): N 117.474 117.474 114.679 2.795 RESID 42 (T): H 8.068 8.068 7.351 0.717 RESID 43 (I): N 120.749 120.749 116.377 4.372 RESID 43 (I): H 8.020 8.020 7.370 0.650 RESID 44 (G): N 107.156 107.156 108.527 -1.371 RESID 44 (G): H 8.067 8.067 7.663 0.404 RESID 45 (H): N 121.329 121.329 123.057 -1.728 RESID 45 (H): CA 59.466 59.466 58.383 1.083 RESID 45 (H): H 7.815 7.815 7.948 -0.133 RESID 46 (L): N 119.724 119.724 118.737 0.987 RESID 46 (L): CA 57.258 57.258 57.675 -0.417 RESID 46 (L): H 8.075 8.075 7.657 0.418 RESID 47 (N): N 117.028 117.028 117.877 -0.849 RESID 47 (N): CA 54.911 54.911 56.179 -1.268 RESID 47 (N): H 7.995 7.995 8.150 -0.155 RESID 48 (Q): N 118.954 118.954 120.069 -1.115 RESID 48 (Q): CA 56.985 56.985 58.495 -1.510 RESID 48 (Q): H 7.672 7.672 7.675 -0.003 RESID 49 (I): N 119.836 119.836 117.566 2.270 RESID 49 (I): H 7.679 7.679 7.300 0.379 RESID 50 (K): N 124.429 124.429 119.199 5.230 RESID 50 (K): H 8.018 8.018 7.914 0.104 N HA C CA CB H RESID 26 (L): 1.225 ----- ----- 0.892 ----- 0.374 RESID 27 (V): 2.875 ----- ----- -0.883 ----- -0.475 RESID 28 (V): 4.658 ----- ----- 2.602 ----- 0.930 RESID 29 (A): -0.712 ----- ----- 0.417 ----- 0.602 RESID 30 (A): -1.689 ----- ----- 0.459 ----- 0.995 RESID 31 (S): 5.348 ----- ----- 2.490 ----- 0.763 RESID 32 (I): 0.620 ----- ----- 0.151 ----- -0.326 RESID 33 (I): 1.791 ----- ----- -0.066 ----- 0.398 RESID 34 (G): 15.429 ----- ----- -0.036 ----- 0.240 RESID 36 (L): -0.493 ----- ----- ----- ----- 0.022 RESID 37 (H): 0.871 ----- ----- ----- ----- 0.196 RESID 39 (I): 3.158 ----- ----- ----- ----- 0.423 RESID 40 (A): -0.092 ----- ----- ----- ----- 1.484 RESID 41 (W): -1.875 ----- ----- ----- ----- 0.817 RESID 42 (T): 2.795 ----- ----- ----- ----- 0.717 RESID 43 (I): 4.372 ----- ----- ----- ----- 0.650 RESID 44 (G): -1.371 ----- ----- ----- ----- 0.404 RESID 45 (H): -1.728 ----- ----- 1.083 ----- -0.133 RESID 46 (L): 0.987 ----- ----- -0.417 ----- 0.418 RESID 47 (N): -0.849 ----- ----- -1.268 ----- -0.155 RESID 48 (Q): -1.115 ----- ----- -1.510 ----- -0.003 RESID 49 (I): 2.270 ----- ----- ----- ----- 0.379 RESID 50 (K): 5.230 ----- ----- ----- ----- 0.104 DATA CS_STAT_INFO N RMS: 4.056 ppm Count: 24 Average Difference: -1.856 +/- 3.684 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 14 Average Difference: -0.202 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 24 Average Difference: -0.363 +/- 0.462 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 122.793 2.773 RESID 24 (D): CA 53.330 53.330 53.710 -0.380 RESID 24 (D): H 8.429 8.429 8.311 0.118 RESID 26 (L): N 119.147 119.147 118.911 0.236 RESID 26 (L): CA 58.488 58.488 57.218 1.270 RESID 26 (L): H 8.190 8.190 7.965 0.225 RESID 27 (V): N 121.008 121.008 118.471 2.537 RESID 27 (V): CA 65.487 65.487 66.038 -0.551 RESID 27 (V): H 7.255 7.255 7.285 -0.030 RESID 28 (V): N 123.961 123.961 119.340 4.621 RESID 28 (V): CA 67.586 67.586 64.812 2.774 RESID 28 (V): H 8.171 8.171 7.940 0.231 RESID 29 (A): N 121.779 121.779 120.796 0.983 RESID 29 (A): CA 55.896 55.896 54.972 0.924 RESID 29 (A): H 8.418 8.418 8.043 0.375 RESID 30 (A): N 118.633 118.633 120.029 -1.396 RESID 30 (A): CA 55.481 55.481 54.984 0.497 RESID 30 (A): H 8.636 8.636 7.647 0.989 RESID 31 (S): N 119.981 119.981 115.019 4.962 RESID 31 (S): CA 63.672 63.672 61.460 2.212 RESID 31 (S): H 8.267 8.267 7.688 0.579 RESID 32 (I): N 122.292 122.292 120.731 1.561 RESID 32 (I): CA 65.616 65.616 65.316 0.300 RESID 32 (I): H 7.797 7.797 7.623 0.174 RESID 33 (I): N 121.008 121.008 118.832 2.176 RESID 33 (I): CA 65.538 65.538 64.507 1.031 RESID 33 (I): H 7.996 7.996 7.544 0.452 RESID 34 (G): N 123.769 123.769 108.764 15.005 RESID 34 (G): CA 47.264 47.264 47.500 -0.236 RESID 34 (G): H 8.061 8.061 7.996 0.065 RESID 36 (L): N 120.377 120.377 121.699 -1.322 RESID 36 (L): H 8.113 8.113 7.309 0.804 RESID 37 (H): N 118.796 118.796 117.083 1.713 RESID 37 (H): H 9.052 9.052 7.901 1.151 RESID 39 (I): N 121.245 121.245 117.838 3.407 RESID 39 (I): H 8.200 8.200 7.949 0.251 RESID 40 (A): N 121.330 121.330 122.431 -1.101 RESID 40 (A): H 8.835 8.835 7.520 1.315 RESID 41 (W): N 119.054 119.054 121.005 -1.951 RESID 41 (W): H 8.520 8.520 8.158 0.362 RESID 42 (T): N 117.474 117.474 114.558 2.916 RESID 42 (T): H 8.068 8.068 7.561 0.507 RESID 43 (I): N 120.749 120.749 116.572 4.177 RESID 43 (I): H 8.020 8.020 7.455 0.565 RESID 44 (G): N 107.156 107.156 108.808 -1.652 RESID 44 (G): H 8.067 8.067 7.672 0.395 RESID 45 (H): N 121.329 121.329 123.021 -1.692 RESID 45 (H): CA 59.466 59.466 59.093 0.374 RESID 45 (H): H 7.815 7.815 8.083 -0.268 RESID 46 (L): N 119.724 119.724 118.874 0.850 RESID 46 (L): CA 57.258 57.258 57.752 -0.494 RESID 46 (L): H 8.075 8.075 7.648 0.427 RESID 47 (N): N 117.028 117.028 118.100 -1.072 RESID 47 (N): CA 54.911 54.911 55.856 -0.945 RESID 47 (N): H 7.995 7.995 8.114 -0.119 RESID 48 (Q): N 118.954 118.954 120.261 -1.307 RESID 48 (Q): CA 56.985 56.985 58.492 -1.507 RESID 48 (Q): H 7.672 7.672 7.563 0.109 RESID 49 (I): N 119.836 119.836 118.264 1.572 RESID 49 (I): H 7.679 7.679 7.367 0.312 RESID 50 (K): N 124.429 124.429 119.265 5.164 RESID 50 (K): H 8.018 8.018 7.737 0.281 N HA C CA CB H RESID 26 (L): 0.236 ----- ----- 1.270 ----- 0.225 RESID 27 (V): 2.537 ----- ----- -0.551 ----- -0.030 RESID 28 (V): 4.621 ----- ----- 2.774 ----- 0.231 RESID 29 (A): 0.983 ----- ----- 0.924 ----- 0.375 RESID 30 (A): -1.396 ----- ----- 0.497 ----- 0.989 RESID 31 (S): 4.962 ----- ----- 2.212 ----- 0.579 RESID 32 (I): 1.561 ----- ----- 0.300 ----- 0.174 RESID 33 (I): 2.176 ----- ----- 1.031 ----- 0.452 RESID 34 (G): 15.005 ----- ----- -0.236 ----- 0.065 RESID 36 (L): -1.322 ----- ----- ----- ----- 0.804 RESID 37 (H): 1.713 ----- ----- ----- ----- 1.151 RESID 39 (I): 3.407 ----- ----- ----- ----- 0.251 RESID 40 (A): -1.101 ----- ----- ----- ----- 1.315 RESID 41 (W): -1.951 ----- ----- ----- ----- 0.362 RESID 42 (T): 2.916 ----- ----- ----- ----- 0.507 RESID 43 (I): 4.177 ----- ----- ----- ----- 0.565 RESID 44 (G): -1.652 ----- ----- ----- ----- 0.395 RESID 45 (H): -1.692 ----- ----- 0.374 ----- -0.268 RESID 46 (L): 0.850 ----- ----- -0.494 ----- 0.427 RESID 47 (N): -1.072 ----- ----- -0.945 ----- -0.119 RESID 48 (Q): -1.307 ----- ----- -1.507 ----- 0.109 RESID 49 (I): 1.572 ----- ----- ----- ----- 0.312 RESID 50 (K): 5.164 ----- ----- ----- ----- 0.281 DATA CS_STAT_INFO N RMS: 3.984 ppm Count: 24 Average Difference: -1.798 +/- 3.632 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 14 Average Difference: -0.376 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 24 Average Difference: -0.386 +/- 0.380 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 122.248 3.318 RESID 24 (D): CA 53.330 53.330 54.074 -0.744 RESID 24 (D): H 8.429 8.429 8.322 0.107 RESID 26 (L): N 119.147 119.147 119.020 0.127 RESID 26 (L): CA 58.488 58.488 57.635 0.854 RESID 26 (L): H 8.190 8.190 7.860 0.330 RESID 27 (V): N 121.008 121.008 117.952 3.056 RESID 27 (V): CA 65.487 65.487 66.013 -0.526 RESID 27 (V): H 7.255 7.255 7.303 -0.048 RESID 28 (V): N 123.961 123.961 119.147 4.814 RESID 28 (V): CA 67.586 67.586 64.534 3.053 RESID 28 (V): H 8.171 8.171 7.910 0.261 RESID 29 (A): N 121.779 121.779 120.756 1.023 RESID 29 (A): CA 55.896 55.896 54.893 1.003 RESID 29 (A): H 8.418 8.418 8.419 -0.001 RESID 30 (A): N 118.633 118.633 120.232 -1.599 RESID 30 (A): CA 55.481 55.481 54.756 0.725 RESID 30 (A): H 8.636 8.636 7.550 1.086 RESID 31 (S): N 119.981 119.981 114.655 5.326 RESID 31 (S): CA 63.672 63.672 61.437 2.235 RESID 31 (S): H 8.267 8.267 7.808 0.459 RESID 32 (I): N 122.292 122.292 120.704 1.588 RESID 32 (I): CA 65.616 65.616 65.266 0.350 RESID 32 (I): H 7.797 7.797 7.462 0.335 RESID 33 (I): N 121.008 121.008 118.761 2.247 RESID 33 (I): CA 65.538 65.538 64.497 1.041 RESID 33 (I): H 7.996 7.996 7.564 0.432 RESID 34 (G): N 123.769 123.769 108.935 14.834 RESID 34 (G): CA 47.264 47.264 47.372 -0.108 RESID 34 (G): H 8.061 8.061 7.813 0.248 RESID 36 (L): N 120.377 120.377 120.624 -0.247 RESID 36 (L): H 8.113 8.113 7.301 0.812 RESID 37 (H): N 118.796 118.796 116.981 1.815 RESID 37 (H): H 9.052 9.052 7.815 1.237 RESID 39 (I): N 121.245 121.245 117.842 3.403 RESID 39 (I): H 8.200 8.200 7.981 0.219 RESID 40 (A): N 121.330 121.330 121.769 -0.439 RESID 40 (A): H 8.835 8.835 7.493 1.342 RESID 41 (W): N 119.054 119.054 121.059 -2.005 RESID 41 (W): H 8.520 8.520 7.857 0.663 RESID 42 (T): N 117.474 117.474 114.368 3.106 RESID 42 (T): H 8.068 8.068 7.496 0.572 RESID 43 (I): N 120.749 120.749 116.569 4.180 RESID 43 (I): H 8.020 8.020 7.407 0.613 RESID 44 (G): N 107.156 107.156 108.682 -1.526 RESID 44 (G): H 8.067 8.067 7.705 0.362 RESID 45 (H): N 121.329 121.329 123.088 -1.759 RESID 45 (H): CA 59.466 59.466 59.286 0.180 RESID 45 (H): H 7.815 7.815 7.928 -0.113 RESID 46 (L): N 119.724 119.724 117.882 1.842 RESID 46 (L): CA 57.258 57.258 57.848 -0.590 RESID 46 (L): H 8.075 8.075 7.587 0.488 RESID 47 (N): N 117.028 117.028 117.776 -0.748 RESID 47 (N): CA 54.911 54.911 56.359 -1.448 RESID 47 (N): H 7.995 7.995 8.191 -0.196 RESID 48 (Q): N 118.954 118.954 119.997 -1.043 RESID 48 (Q): CA 56.985 56.985 58.462 -1.477 RESID 48 (Q): H 7.672 7.672 7.538 0.134 RESID 49 (I): N 119.836 119.836 117.552 2.284 RESID 49 (I): H 7.679 7.679 7.469 0.210 RESID 50 (K): N 124.429 124.429 119.420 5.009 RESID 50 (K): H 8.018 8.018 7.446 0.572 N HA C CA CB H RESID 26 (L): 0.127 ----- ----- 0.854 ----- 0.330 RESID 27 (V): 3.056 ----- ----- -0.526 ----- -0.048 RESID 28 (V): 4.814 ----- ----- 3.053 ----- 0.261 RESID 29 (A): 1.023 ----- ----- 1.003 ----- -0.001 RESID 30 (A): -1.599 ----- ----- 0.725 ----- 1.086 RESID 31 (S): 5.326 ----- ----- 2.235 ----- 0.459 RESID 32 (I): 1.588 ----- ----- 0.350 ----- 0.335 RESID 33 (I): 2.247 ----- ----- 1.041 ----- 0.432 RESID 34 (G): 14.834 ----- ----- -0.108 ----- 0.248 RESID 36 (L): -0.247 ----- ----- ----- ----- 0.812 RESID 37 (H): 1.815 ----- ----- ----- ----- 1.237 RESID 39 (I): 3.403 ----- ----- ----- ----- 0.219 RESID 40 (A): -0.439 ----- ----- ----- ----- 1.342 RESID 41 (W): -2.005 ----- ----- ----- ----- 0.663 RESID 42 (T): 3.106 ----- ----- ----- ----- 0.572 RESID 43 (I): 4.180 ----- ----- ----- ----- 0.613 RESID 44 (G): -1.526 ----- ----- ----- ----- 0.362 RESID 45 (H): -1.759 ----- ----- 0.180 ----- -0.113 RESID 46 (L): 1.842 ----- ----- -0.590 ----- 0.488 RESID 47 (N): -0.748 ----- ----- -1.448 ----- -0.196 RESID 48 (Q): -1.043 ----- ----- -1.477 ----- 0.134 RESID 49 (I): 2.284 ----- ----- ----- ----- 0.210 RESID 50 (K): 5.009 ----- ----- ----- ----- 0.572 DATA CS_STAT_INFO N RMS: 4.032 ppm Count: 24 Average Difference: -2.025 +/- 3.561 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 14 Average Difference: -0.325 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 24 Average Difference: -0.422 +/- 0.399 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 122.324 3.242 RESID 24 (D): CA 53.330 53.330 54.076 -0.746 RESID 24 (D): H 8.429 8.429 8.328 0.101 RESID 26 (L): N 119.147 119.147 119.083 0.064 RESID 26 (L): CA 58.488 58.488 57.501 0.987 RESID 26 (L): H 8.190 8.190 7.854 0.336 RESID 27 (V): N 121.008 121.008 118.024 2.984 RESID 27 (V): CA 65.487 65.487 66.038 -0.551 RESID 27 (V): H 7.255 7.255 7.282 -0.027 RESID 28 (V): N 123.961 123.961 119.175 4.786 RESID 28 (V): CA 67.586 67.586 64.591 2.995 RESID 28 (V): H 8.171 8.171 7.920 0.251 RESID 29 (A): N 121.779 121.779 120.706 1.073 RESID 29 (A): CA 55.896 55.896 54.824 1.072 RESID 29 (A): H 8.418 8.418 8.103 0.315 RESID 30 (A): N 118.633 118.633 120.645 -2.012 RESID 30 (A): CA 55.481 55.481 54.835 0.646 RESID 30 (A): H 8.636 8.636 7.437 1.199 RESID 31 (S): N 119.981 119.981 115.108 4.873 RESID 31 (S): CA 63.672 63.672 61.395 2.277 RESID 31 (S): H 8.267 8.267 7.673 0.594 RESID 32 (I): N 122.292 122.292 121.062 1.230 RESID 32 (I): CA 65.616 65.616 65.050 0.566 RESID 32 (I): H 7.797 7.797 7.342 0.455 RESID 33 (I): N 121.008 121.008 119.007 2.001 RESID 33 (I): CA 65.538 65.538 64.998 0.540 RESID 33 (I): H 7.996 7.996 7.617 0.379 RESID 34 (G): N 123.769 123.769 108.779 14.990 RESID 34 (G): CA 47.264 47.264 47.322 -0.058 RESID 34 (G): H 8.061 8.061 7.546 0.515 RESID 36 (L): N 120.377 120.377 121.389 -1.012 RESID 36 (L): H 8.113 8.113 7.501 0.612 RESID 37 (H): N 118.796 118.796 118.107 0.689 RESID 37 (H): H 9.052 9.052 8.758 0.294 RESID 39 (I): N 121.245 121.245 117.973 3.272 RESID 39 (I): H 8.200 8.200 7.971 0.229 RESID 40 (A): N 121.330 121.330 121.579 -0.249 RESID 40 (A): H 8.835 8.835 7.469 1.366 RESID 41 (W): N 119.054 119.054 120.931 -1.877 RESID 41 (W): H 8.520 8.520 7.722 0.798 RESID 42 (T): N 117.474 117.474 114.575 2.899 RESID 42 (T): H 8.068 8.068 7.423 0.645 RESID 43 (I): N 120.749 120.749 116.410 4.339 RESID 43 (I): H 8.020 8.020 7.394 0.626 RESID 44 (G): N 107.156 107.156 108.552 -1.396 RESID 44 (G): H 8.067 8.067 7.706 0.361 RESID 45 (H): N 121.329 121.329 123.030 -1.701 RESID 45 (H): CA 59.466 59.466 58.786 0.680 RESID 45 (H): H 7.815 7.815 7.775 0.040 RESID 46 (L): N 119.724 119.724 117.884 1.840 RESID 46 (L): CA 57.258 57.258 57.640 -0.382 RESID 46 (L): H 8.075 8.075 7.540 0.535 RESID 47 (N): N 117.028 117.028 116.643 0.385 RESID 47 (N): CA 54.911 54.911 55.387 -0.476 RESID 47 (N): H 7.995 7.995 7.843 0.152 RESID 48 (Q): N 118.954 118.954 119.994 -1.040 RESID 48 (Q): CA 56.985 56.985 56.618 0.367 RESID 48 (Q): H 7.672 7.672 7.694 -0.022 RESID 49 (I): N 119.836 119.836 124.017 -4.181 RESID 49 (I): H 7.679 7.679 8.374 -0.695 RESID 50 (K): N 124.429 124.429 120.923 3.506 RESID 50 (K): H 8.018 8.018 8.154 -0.136 N HA C CA CB H RESID 26 (L): 0.064 ----- ----- 0.987 ----- 0.336 RESID 27 (V): 2.984 ----- ----- -0.551 ----- -0.027 RESID 28 (V): 4.786 ----- ----- 2.995 ----- 0.251 RESID 29 (A): 1.073 ----- ----- 1.072 ----- 0.315 RESID 30 (A): -2.012 ----- ----- 0.646 ----- 1.199 RESID 31 (S): 4.873 ----- ----- 2.277 ----- 0.594 RESID 32 (I): 1.230 ----- ----- 0.566 ----- 0.455 RESID 33 (I): 2.001 ----- ----- 0.540 ----- 0.379 RESID 34 (G): 14.990 ----- ----- -0.058 ----- 0.515 RESID 36 (L): -1.012 ----- ----- ----- ----- 0.612 RESID 37 (H): 0.689 ----- ----- ----- ----- 0.294 RESID 39 (I): 3.272 ----- ----- ----- ----- 0.229 RESID 40 (A): -0.249 ----- ----- ----- ----- 1.366 RESID 41 (W): -1.877 ----- ----- ----- ----- 0.798 RESID 42 (T): 2.899 ----- ----- ----- ----- 0.645 RESID 43 (I): 4.339 ----- ----- ----- ----- 0.626 RESID 44 (G): -1.396 ----- ----- ----- ----- 0.361 RESID 45 (H): -1.701 ----- ----- 0.680 ----- 0.040 RESID 46 (L): 1.840 ----- ----- -0.382 ----- 0.535 RESID 47 (N): 0.385 ----- ----- -0.476 ----- 0.152 RESID 48 (Q): -1.040 ----- ----- 0.367 ----- -0.022 RESID 49 (I): -4.181 ----- ----- ----- ----- -0.695 RESID 50 (K): 3.506 ----- ----- ----- ----- -0.136 DATA CS_STAT_INFO N RMS: 3.999 ppm Count: 24 Average Difference: -1.613 +/- 3.738 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 14 Average Difference: -0.566 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 24 Average Difference: -0.372 +/- 0.424 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 122.059 3.507 RESID 24 (D): CA 53.330 53.330 54.188 -0.858 RESID 24 (D): H 8.429 8.429 8.211 0.218 RESID 26 (L): N 119.147 119.147 116.780 2.367 RESID 26 (L): CA 58.488 58.488 57.720 0.768 RESID 26 (L): H 8.190 8.190 7.930 0.260 RESID 27 (V): N 121.008 121.008 118.948 2.060 RESID 27 (V): CA 65.487 65.487 65.285 0.202 RESID 27 (V): H 7.255 7.255 7.755 -0.500 RESID 28 (V): N 123.961 123.961 119.119 4.842 RESID 28 (V): CA 67.586 67.586 64.251 3.334 RESID 28 (V): H 8.171 8.171 7.775 0.396 RESID 29 (A): N 121.779 121.779 121.066 0.713 RESID 29 (A): CA 55.896 55.896 54.959 0.937 RESID 29 (A): H 8.418 8.418 8.560 -0.142 RESID 30 (A): N 118.633 118.633 120.701 -2.068 RESID 30 (A): CA 55.481 55.481 55.071 0.410 RESID 30 (A): H 8.636 8.636 7.573 1.063 RESID 31 (S): N 119.981 119.981 114.485 5.496 RESID 31 (S): CA 63.672 63.672 61.681 1.991 RESID 31 (S): H 8.267 8.267 7.827 0.440 RESID 32 (I): N 122.292 122.292 120.785 1.507 RESID 32 (I): CA 65.616 65.616 65.114 0.502 RESID 32 (I): H 7.797 7.797 7.495 0.302 RESID 33 (I): N 121.008 121.008 118.691 2.317 RESID 33 (I): CA 65.538 65.538 64.454 1.083 RESID 33 (I): H 7.996 7.996 7.555 0.441 RESID 34 (G): N 123.769 123.769 108.943 14.826 RESID 34 (G): CA 47.264 47.264 47.443 -0.179 RESID 34 (G): H 8.061 8.061 7.914 0.147 RESID 36 (L): N 120.377 120.377 121.968 -1.591 RESID 36 (L): H 8.113 8.113 7.304 0.809 RESID 37 (H): N 118.796 118.796 117.204 1.592 RESID 37 (H): H 9.052 9.052 8.055 0.997 RESID 39 (I): N 121.245 121.245 117.335 3.910 RESID 39 (I): H 8.200 8.200 7.777 0.423 RESID 40 (A): N 121.330 121.330 122.550 -1.220 RESID 40 (A): H 8.835 8.835 7.358 1.477 RESID 41 (W): N 119.054 119.054 120.953 -1.899 RESID 41 (W): H 8.520 8.520 7.960 0.560 RESID 42 (T): N 117.474 117.474 113.567 3.907 RESID 42 (T): H 8.068 8.068 7.658 0.410 RESID 43 (I): N 120.749 120.749 115.325 5.424 RESID 43 (I): H 8.020 8.020 7.278 0.742 RESID 44 (G): N 107.156 107.156 108.723 -1.567 RESID 44 (G): H 8.067 8.067 7.782 0.285 RESID 45 (H): N 121.329 121.329 122.835 -1.506 RESID 45 (H): CA 59.466 59.466 58.190 1.276 RESID 45 (H): H 7.815 7.815 7.733 0.082 RESID 46 (L): N 119.724 119.724 118.928 0.796 RESID 46 (L): CA 57.258 57.258 57.661 -0.403 RESID 46 (L): H 8.075 8.075 7.797 0.278 RESID 47 (N): N 117.028 117.028 118.408 -1.380 RESID 47 (N): CA 54.911 54.911 56.501 -1.590 RESID 47 (N): H 7.995 7.995 7.857 0.138 RESID 48 (Q): N 118.954 118.954 119.951 -0.997 RESID 48 (Q): CA 56.985 56.985 58.554 -1.569 RESID 48 (Q): H 7.672 7.672 7.590 0.082 RESID 49 (I): N 119.836 119.836 117.988 1.848 RESID 49 (I): H 7.679 7.679 7.289 0.390 RESID 50 (K): N 124.429 124.429 119.190 5.239 RESID 50 (K): H 8.018 8.018 7.817 0.201 N HA C CA CB H RESID 26 (L): 2.367 ----- ----- 0.768 ----- 0.260 RESID 27 (V): 2.060 ----- ----- 0.202 ----- -0.500 RESID 28 (V): 4.842 ----- ----- 3.334 ----- 0.396 RESID 29 (A): 0.713 ----- ----- 0.937 ----- -0.142 RESID 30 (A): -2.068 ----- ----- 0.410 ----- 1.063 RESID 31 (S): 5.496 ----- ----- 1.991 ----- 0.440 RESID 32 (I): 1.507 ----- ----- 0.502 ----- 0.302 RESID 33 (I): 2.317 ----- ----- 1.083 ----- 0.441 RESID 34 (G): 14.826 ----- ----- -0.179 ----- 0.147 RESID 36 (L): -1.591 ----- ----- ----- ----- 0.809 RESID 37 (H): 1.592 ----- ----- ----- ----- 0.997 RESID 39 (I): 3.910 ----- ----- ----- ----- 0.423 RESID 40 (A): -1.220 ----- ----- ----- ----- 1.477 RESID 41 (W): -1.899 ----- ----- ----- ----- 0.560 RESID 42 (T): 3.907 ----- ----- ----- ----- 0.410 RESID 43 (I): 5.424 ----- ----- ----- ----- 0.742 RESID 44 (G): -1.567 ----- ----- ----- ----- 0.285 RESID 45 (H): -1.506 ----- ----- 1.276 ----- 0.082 RESID 46 (L): 0.796 ----- ----- -0.403 ----- 0.278 RESID 47 (N): -1.380 ----- ----- -1.590 ----- 0.138 RESID 48 (Q): -0.997 ----- ----- -1.569 ----- 0.082 RESID 49 (I): 1.848 ----- ----- ----- ----- 0.390 RESID 50 (K): 5.239 ----- ----- ----- ----- 0.201 DATA CS_STAT_INFO N RMS: 4.170 ppm Count: 24 Average Difference: -2.005 +/- 3.735 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 14 Average Difference: -0.422 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 24 Average Difference: -0.396 +/- 0.408 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 121.208 4.358 RESID 24 (D): CA 53.330 53.330 54.381 -1.051 RESID 24 (D): H 8.429 8.429 8.452 -0.023 RESID 26 (L): N 119.147 119.147 120.201 -1.054 RESID 26 (L): CA 58.488 58.488 57.939 0.549 RESID 26 (L): H 8.190 8.190 7.787 0.403 RESID 27 (V): N 121.008 121.008 118.125 2.883 RESID 27 (V): CA 65.487 65.487 65.863 -0.376 RESID 27 (V): H 7.255 7.255 7.693 -0.438 RESID 28 (V): N 123.961 123.961 119.109 4.852 RESID 28 (V): CA 67.586 67.586 65.446 2.140 RESID 28 (V): H 8.171 8.171 7.480 0.691 RESID 29 (A): N 121.779 121.779 122.309 -0.530 RESID 29 (A): CA 55.896 55.896 55.459 0.437 RESID 29 (A): H 8.418 8.418 7.732 0.686 RESID 30 (A): N 118.633 118.633 120.462 -1.829 RESID 30 (A): CA 55.481 55.481 55.102 0.379 RESID 30 (A): H 8.636 8.636 7.636 1.000 RESID 31 (S): N 119.981 119.981 115.019 4.962 RESID 31 (S): CA 63.672 63.672 61.369 2.303 RESID 31 (S): H 8.267 8.267 7.530 0.737 RESID 32 (I): N 122.292 122.292 121.723 0.569 RESID 32 (I): CA 65.616 65.616 65.441 0.175 RESID 32 (I): H 7.797 7.797 8.273 -0.476 RESID 33 (I): N 121.008 121.008 118.983 2.025 RESID 33 (I): CA 65.538 65.538 65.286 0.252 RESID 33 (I): H 7.996 7.996 7.640 0.356 RESID 34 (G): N 123.769 123.769 108.484 15.285 RESID 34 (G): CA 47.264 47.264 47.496 -0.232 RESID 34 (G): H 8.061 8.061 8.141 -0.080 RESID 36 (L): N 120.377 120.377 120.630 -0.253 RESID 36 (L): H 8.113 8.113 7.506 0.607 RESID 37 (H): N 118.796 118.796 117.470 1.326 RESID 37 (H): H 9.052 9.052 8.019 1.033 RESID 39 (I): N 121.245 121.245 117.849 3.396 RESID 39 (I): H 8.200 8.200 7.796 0.404 RESID 40 (A): N 121.330 121.330 121.526 -0.196 RESID 40 (A): H 8.835 8.835 7.392 1.443 RESID 41 (W): N 119.054 119.054 121.179 -2.125 RESID 41 (W): H 8.520 8.520 8.084 0.436 RESID 42 (T): N 117.474 117.474 114.441 3.033 RESID 42 (T): H 8.068 8.068 7.439 0.629 RESID 43 (I): N 120.749 120.749 117.067 3.682 RESID 43 (I): H 8.020 8.020 7.451 0.569 RESID 44 (G): N 107.156 107.156 108.410 -1.254 RESID 44 (G): H 8.067 8.067 7.740 0.327 RESID 45 (H): N 121.329 121.329 123.077 -1.748 RESID 45 (H): CA 59.466 59.466 58.865 0.601 RESID 45 (H): H 7.815 7.815 8.234 -0.419 RESID 46 (L): N 119.724 119.724 118.755 0.969 RESID 46 (L): CA 57.258 57.258 57.710 -0.452 RESID 46 (L): H 8.075 8.075 7.679 0.396 RESID 47 (N): N 117.028 117.028 117.998 -0.970 RESID 47 (N): CA 54.911 54.911 55.860 -0.949 RESID 47 (N): H 7.995 7.995 8.159 -0.164 RESID 48 (Q): N 118.954 118.954 120.342 -1.388 RESID 48 (Q): CA 56.985 56.985 58.514 -1.529 RESID 48 (Q): H 7.672 7.672 7.639 0.033 RESID 49 (I): N 119.836 119.836 118.204 1.632 RESID 49 (I): H 7.679 7.679 7.247 0.432 RESID 50 (K): N 124.429 124.429 120.167 4.262 RESID 50 (K): H 8.018 8.018 7.669 0.349 N HA C CA CB H RESID 26 (L): -1.054 ----- ----- 0.549 ----- 0.403 RESID 27 (V): 2.883 ----- ----- -0.376 ----- -0.438 RESID 28 (V): 4.852 ----- ----- 2.140 ----- 0.691 RESID 29 (A): -0.530 ----- ----- 0.437 ----- 0.686 RESID 30 (A): -1.829 ----- ----- 0.379 ----- 1.000 RESID 31 (S): 4.962 ----- ----- 2.303 ----- 0.737 RESID 32 (I): 0.569 ----- ----- 0.175 ----- -0.476 RESID 33 (I): 2.025 ----- ----- 0.252 ----- 0.356 RESID 34 (G): 15.285 ----- ----- -0.232 ----- -0.080 RESID 36 (L): -0.253 ----- ----- ----- ----- 0.607 RESID 37 (H): 1.326 ----- ----- ----- ----- 1.033 RESID 39 (I): 3.396 ----- ----- ----- ----- 0.404 RESID 40 (A): -0.196 ----- ----- ----- ----- 1.443 RESID 41 (W): -2.125 ----- ----- ----- ----- 0.436 RESID 42 (T): 3.033 ----- ----- ----- ----- 0.629 RESID 43 (I): 3.682 ----- ----- ----- ----- 0.569 RESID 44 (G): -1.254 ----- ----- ----- ----- 0.327 RESID 45 (H): -1.748 ----- ----- 0.601 ----- -0.419 RESID 46 (L): 0.969 ----- ----- -0.452 ----- 0.396 RESID 47 (N): -0.970 ----- ----- -0.949 ----- -0.164 RESID 48 (Q): -1.388 ----- ----- -1.529 ----- 0.033 RESID 49 (I): 1.632 ----- ----- ----- ----- 0.432 RESID 50 (K): 4.262 ----- ----- ----- ----- 0.349 DATA CS_STAT_INFO N RMS: 4.022 ppm Count: 24 Average Difference: -1.745 +/- 3.701 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 14 Average Difference: -0.161 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 24 Average Difference: -0.372 +/- 0.478 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 122.252 3.314 RESID 24 (D): CA 53.330 53.330 54.153 -0.823 RESID 24 (D): H 8.429 8.429 8.259 0.170 RESID 26 (L): N 119.147 119.147 116.752 2.395 RESID 26 (L): CA 58.488 58.488 57.570 0.918 RESID 26 (L): H 8.190 8.190 7.833 0.357 RESID 27 (V): N 121.008 121.008 118.404 2.604 RESID 27 (V): CA 65.487 65.487 65.777 -0.290 RESID 27 (V): H 7.255 7.255 7.668 -0.413 RESID 28 (V): N 123.961 123.961 119.503 4.458 RESID 28 (V): CA 67.586 67.586 64.989 2.597 RESID 28 (V): H 8.171 8.171 7.464 0.707 RESID 29 (A): N 121.779 121.779 122.836 -1.057 RESID 29 (A): CA 55.896 55.896 55.260 0.636 RESID 29 (A): H 8.418 8.418 7.367 1.050 RESID 30 (A): N 118.633 118.633 120.626 -1.993 RESID 30 (A): CA 55.481 55.481 55.182 0.299 RESID 30 (A): H 8.636 8.636 7.647 0.989 RESID 31 (S): N 119.981 119.981 114.871 5.110 RESID 31 (S): CA 63.672 63.672 61.371 2.300 RESID 31 (S): H 8.267 8.267 7.504 0.763 RESID 32 (I): N 122.292 122.292 121.868 0.424 RESID 32 (I): CA 65.616 65.616 65.379 0.237 RESID 32 (I): H 7.797 7.797 8.237 -0.440 RESID 33 (I): N 121.008 121.008 119.164 1.844 RESID 33 (I): CA 65.538 65.538 65.498 0.040 RESID 33 (I): H 7.996 7.996 7.670 0.326 RESID 34 (G): N 123.769 123.769 108.018 15.751 RESID 34 (G): CA 47.264 47.264 47.430 -0.166 RESID 34 (G): H 8.061 8.061 7.847 0.214 RESID 36 (L): N 120.377 120.377 121.329 -0.952 RESID 36 (L): H 8.113 8.113 8.037 0.075 RESID 37 (H): N 118.796 118.796 117.390 1.406 RESID 37 (H): H 9.052 9.052 7.818 1.234 RESID 39 (I): N 121.245 121.245 117.710 3.535 RESID 39 (I): H 8.200 8.200 7.970 0.230 RESID 40 (A): N 121.330 121.330 121.588 -0.258 RESID 40 (A): H 8.835 8.835 7.567 1.268 RESID 41 (W): N 119.054 119.054 121.092 -2.038 RESID 41 (W): H 8.520 8.520 7.875 0.645 RESID 42 (T): N 117.474 117.474 114.548 2.926 RESID 42 (T): H 8.068 8.068 7.455 0.613 RESID 43 (I): N 120.749 120.749 116.447 4.302 RESID 43 (I): H 8.020 8.020 7.458 0.562 RESID 44 (G): N 107.156 107.156 108.745 -1.589 RESID 44 (G): H 8.067 8.067 7.738 0.329 RESID 45 (H): N 121.329 121.329 123.013 -1.684 RESID 45 (H): CA 59.466 59.466 58.626 0.840 RESID 45 (H): H 7.815 7.815 7.790 0.025 RESID 46 (L): N 119.724 119.724 117.861 1.863 RESID 46 (L): CA 57.258 57.258 57.793 -0.535 RESID 46 (L): H 8.075 8.075 7.605 0.470 RESID 47 (N): N 117.028 117.028 117.749 -0.721 RESID 47 (N): CA 54.911 54.911 55.990 -1.079 RESID 47 (N): H 7.995 7.995 8.115 -0.120 RESID 48 (Q): N 118.954 118.954 119.962 -1.008 RESID 48 (Q): CA 56.985 56.985 58.429 -1.444 RESID 48 (Q): H 7.672 7.672 7.573 0.099 RESID 49 (I): N 119.836 119.836 117.678 2.158 RESID 49 (I): H 7.679 7.679 7.335 0.344 RESID 50 (K): N 124.429 124.429 119.253 5.176 RESID 50 (K): H 8.018 8.018 7.472 0.546 N HA C CA CB H RESID 26 (L): 2.395 ----- ----- 0.918 ----- 0.357 RESID 27 (V): 2.604 ----- ----- -0.290 ----- -0.413 RESID 28 (V): 4.458 ----- ----- 2.597 ----- 0.707 RESID 29 (A): -1.057 ----- ----- 0.636 ----- 1.050 RESID 30 (A): -1.993 ----- ----- 0.299 ----- 0.989 RESID 31 (S): 5.110 ----- ----- 2.300 ----- 0.763 RESID 32 (I): 0.424 ----- ----- 0.237 ----- -0.440 RESID 33 (I): 1.844 ----- ----- 0.040 ----- 0.326 RESID 34 (G): 15.751 ----- ----- -0.166 ----- 0.214 RESID 36 (L): -0.952 ----- ----- ----- ----- 0.075 RESID 37 (H): 1.406 ----- ----- ----- ----- 1.234 RESID 39 (I): 3.535 ----- ----- ----- ----- 0.230 RESID 40 (A): -0.258 ----- ----- ----- ----- 1.268 RESID 41 (W): -2.038 ----- ----- ----- ----- 0.645 RESID 42 (T): 2.926 ----- ----- ----- ----- 0.613 RESID 43 (I): 4.302 ----- ----- ----- ----- 0.562 RESID 44 (G): -1.589 ----- ----- ----- ----- 0.329 RESID 45 (H): -1.684 ----- ----- 0.840 ----- 0.025 RESID 46 (L): 1.863 ----- ----- -0.535 ----- 0.470 RESID 47 (N): -0.721 ----- ----- -1.079 ----- -0.120 RESID 48 (Q): -1.008 ----- ----- -1.444 ----- 0.099 RESID 49 (I): 2.158 ----- ----- ----- ----- 0.344 RESID 50 (K): 5.176 ----- ----- ----- ----- 0.546 DATA CS_STAT_INFO N RMS: 4.157 ppm Count: 24 Average Difference: -1.915 +/- 3.769 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 14 Average Difference: -0.252 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 24 Average Difference: -0.418 +/- 0.452 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 122.425 3.141 RESID 24 (D): CA 53.330 53.330 54.126 -0.796 RESID 24 (D): H 8.429 8.429 8.322 0.107 RESID 26 (L): N 119.147 119.147 118.818 0.329 RESID 26 (L): CA 58.488 58.488 57.489 0.999 RESID 26 (L): H 8.190 8.190 7.861 0.329 RESID 27 (V): N 121.008 121.008 118.040 2.968 RESID 27 (V): CA 65.487 65.487 66.461 -0.974 RESID 27 (V): H 7.255 7.255 7.470 -0.215 RESID 28 (V): N 123.961 123.961 119.555 4.406 RESID 28 (V): CA 67.586 67.586 65.065 2.521 RESID 28 (V): H 8.171 8.171 7.421 0.750 RESID 29 (A): N 121.779 121.779 122.447 -0.668 RESID 29 (A): CA 55.896 55.896 55.462 0.434 RESID 29 (A): H 8.418 8.418 7.659 0.759 RESID 30 (A): N 118.633 118.633 120.242 -1.609 RESID 30 (A): CA 55.481 55.481 55.120 0.361 RESID 30 (A): H 8.636 8.636 7.680 0.956 RESID 31 (S): N 119.981 119.981 114.801 5.180 RESID 31 (S): CA 63.672 63.672 61.469 2.203 RESID 31 (S): H 8.267 8.267 7.495 0.772 RESID 32 (I): N 122.292 122.292 121.961 0.331 RESID 32 (I): CA 65.616 65.616 65.351 0.265 RESID 32 (I): H 7.797 7.797 8.161 -0.364 RESID 33 (I): N 121.008 121.008 119.135 1.873 RESID 33 (I): CA 65.538 65.538 65.436 0.102 RESID 33 (I): H 7.996 7.996 7.723 0.273 RESID 34 (G): N 123.769 123.769 108.027 15.742 RESID 34 (G): CA 47.264 47.264 47.444 -0.180 RESID 34 (G): H 8.061 8.061 8.133 -0.072 RESID 36 (L): N 120.377 120.377 120.216 0.161 RESID 36 (L): H 8.113 8.113 7.271 0.842 RESID 37 (H): N 118.796 118.796 117.439 1.357 RESID 37 (H): H 9.052 9.052 7.942 1.110 RESID 39 (I): N 121.245 121.245 117.184 4.061 RESID 39 (I): H 8.200 8.200 7.975 0.225 RESID 40 (A): N 121.330 121.330 122.421 -1.091 RESID 40 (A): H 8.835 8.835 7.426 1.409 RESID 41 (W): N 119.054 119.054 120.968 -1.914 RESID 41 (W): H 8.520 8.520 8.221 0.299 RESID 42 (T): N 117.474 117.474 114.838 2.636 RESID 42 (T): H 8.068 8.068 7.510 0.558 RESID 43 (I): N 120.749 120.749 116.503 4.246 RESID 43 (I): H 8.020 8.020 7.363 0.657 RESID 44 (G): N 107.156 107.156 108.742 -1.586 RESID 44 (G): H 8.067 8.067 7.754 0.313 RESID 45 (H): N 121.329 121.329 123.102 -1.773 RESID 45 (H): CA 59.466 59.466 58.372 1.094 RESID 45 (H): H 7.815 7.815 7.832 -0.017 RESID 46 (L): N 119.724 119.724 117.973 1.751 RESID 46 (L): CA 57.258 57.258 57.781 -0.523 RESID 46 (L): H 8.075 8.075 7.596 0.479 RESID 47 (N): N 117.028 117.028 117.314 -0.286 RESID 47 (N): CA 54.911 54.911 56.532 -1.621 RESID 47 (N): H 7.995 7.995 8.216 -0.221 RESID 48 (Q): N 118.954 118.954 120.129 -1.175 RESID 48 (Q): CA 56.985 56.985 58.460 -1.475 RESID 48 (Q): H 7.672 7.672 7.666 0.006 RESID 49 (I): N 119.836 119.836 117.675 2.161 RESID 49 (I): H 7.679 7.679 7.323 0.356 RESID 50 (K): N 124.429 124.429 119.241 5.188 RESID 50 (K): H 8.018 8.018 7.562 0.456 N HA C CA CB H RESID 26 (L): 0.329 ----- ----- 0.999 ----- 0.329 RESID 27 (V): 2.968 ----- ----- -0.974 ----- -0.215 RESID 28 (V): 4.406 ----- ----- 2.521 ----- 0.750 RESID 29 (A): -0.668 ----- ----- 0.434 ----- 0.759 RESID 30 (A): -1.609 ----- ----- 0.361 ----- 0.956 RESID 31 (S): 5.180 ----- ----- 2.203 ----- 0.772 RESID 32 (I): 0.331 ----- ----- 0.265 ----- -0.364 RESID 33 (I): 1.873 ----- ----- 0.102 ----- 0.273 RESID 34 (G): 15.742 ----- ----- -0.180 ----- -0.072 RESID 36 (L): 0.161 ----- ----- ----- ----- 0.842 RESID 37 (H): 1.357 ----- ----- ----- ----- 1.110 RESID 39 (I): 4.061 ----- ----- ----- ----- 0.225 RESID 40 (A): -1.091 ----- ----- ----- ----- 1.409 RESID 41 (W): -1.914 ----- ----- ----- ----- 0.299 RESID 42 (T): 2.636 ----- ----- ----- ----- 0.558 RESID 43 (I): 4.246 ----- ----- ----- ----- 0.657 RESID 44 (G): -1.586 ----- ----- ----- ----- 0.313 RESID 45 (H): -1.773 ----- ----- 1.094 ----- -0.017 RESID 46 (L): 1.751 ----- ----- -0.523 ----- 0.479 RESID 47 (N): -0.286 ----- ----- -1.621 ----- -0.221 RESID 48 (Q): -1.175 ----- ----- -1.475 ----- 0.006 RESID 49 (I): 2.161 ----- ----- ----- ----- 0.356 RESID 50 (K): 5.188 ----- ----- ----- ----- 0.456 DATA CS_STAT_INFO N RMS: 4.130 ppm Count: 24 Average Difference: -1.893 +/- 3.750 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 14 Average Difference: -0.172 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 24 Average Difference: -0.407 +/- 0.446 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 121.814 3.752 RESID 24 (D): CA 53.330 53.330 54.078 -0.748 RESID 24 (D): H 8.429 8.429 8.301 0.128 RESID 26 (L): N 119.147 119.147 118.323 0.824 RESID 26 (L): CA 58.488 58.488 57.450 1.038 RESID 26 (L): H 8.190 8.190 7.799 0.391 RESID 27 (V): N 121.008 121.008 118.445 2.563 RESID 27 (V): CA 65.487 65.487 66.736 -1.249 RESID 27 (V): H 7.255 7.255 7.575 -0.320 RESID 28 (V): N 123.961 123.961 119.454 4.507 RESID 28 (V): CA 67.586 67.586 65.054 2.532 RESID 28 (V): H 8.171 8.171 7.330 0.841 RESID 29 (A): N 121.779 121.779 122.430 -0.651 RESID 29 (A): CA 55.896 55.896 55.499 0.397 RESID 29 (A): H 8.418 8.418 7.655 0.763 RESID 30 (A): N 118.633 118.633 120.324 -1.691 RESID 30 (A): CA 55.481 55.481 55.132 0.349 RESID 30 (A): H 8.636 8.636 7.638 0.998 RESID 31 (S): N 119.981 119.981 114.951 5.030 RESID 31 (S): CA 63.672 63.672 61.678 1.994 RESID 31 (S): H 8.267 8.267 7.474 0.793 RESID 32 (I): N 122.292 122.292 122.138 0.154 RESID 32 (I): CA 65.616 65.616 65.319 0.297 RESID 32 (I): H 7.797 7.797 8.323 -0.526 RESID 33 (I): N 121.008 121.008 118.995 2.013 RESID 33 (I): CA 65.538 65.538 65.400 0.138 RESID 33 (I): H 7.996 7.996 7.680 0.316 RESID 34 (G): N 123.769 123.769 108.197 15.572 RESID 34 (G): CA 47.264 47.264 47.448 -0.184 RESID 34 (G): H 8.061 8.061 7.917 0.144 RESID 36 (L): N 120.377 120.377 120.799 -0.422 RESID 36 (L): H 8.113 8.113 7.662 0.451 RESID 37 (H): N 118.796 118.796 117.443 1.353 RESID 37 (H): H 9.052 9.052 7.957 1.095 RESID 39 (I): N 121.245 121.245 118.026 3.219 RESID 39 (I): H 8.200 8.200 7.803 0.397 RESID 40 (A): N 121.330 121.330 121.390 -0.060 RESID 40 (A): H 8.835 8.835 7.412 1.423 RESID 41 (W): N 119.054 119.054 121.124 -2.070 RESID 41 (W): H 8.520 8.520 7.891 0.629 RESID 42 (T): N 117.474 117.474 113.517 3.957 RESID 42 (T): H 8.068 8.068 7.548 0.520 RESID 43 (I): N 120.749 120.749 115.547 5.202 RESID 43 (I): H 8.020 8.020 7.275 0.745 RESID 44 (G): N 107.156 107.156 108.421 -1.265 RESID 44 (G): H 8.067 8.067 7.788 0.279 RESID 45 (H): N 121.329 121.329 123.061 -1.732 RESID 45 (H): CA 59.466 59.466 58.662 0.804 RESID 45 (H): H 7.815 7.815 7.793 0.022 RESID 46 (L): N 119.724 119.724 117.937 1.787 RESID 46 (L): CA 57.258 57.258 58.069 -0.811 RESID 46 (L): H 8.075 8.075 7.693 0.382 RESID 47 (N): N 117.028 117.028 117.961 -0.933 RESID 47 (N): CA 54.911 54.911 55.806 -0.895 RESID 47 (N): H 7.995 7.995 8.055 -0.060 RESID 48 (Q): N 118.954 118.954 120.019 -1.065 RESID 48 (Q): CA 56.985 56.985 58.407 -1.423 RESID 48 (Q): H 7.672 7.672 7.574 0.098 RESID 49 (I): N 119.836 119.836 118.036 1.800 RESID 49 (I): H 7.679 7.679 7.205 0.474 RESID 50 (K): N 124.429 124.429 119.852 4.577 RESID 50 (K): H 8.018 8.018 7.857 0.161 N HA C CA CB H RESID 26 (L): 0.824 ----- ----- 1.038 ----- 0.391 RESID 27 (V): 2.563 ----- ----- -1.249 ----- -0.320 RESID 28 (V): 4.507 ----- ----- 2.532 ----- 0.841 RESID 29 (A): -0.651 ----- ----- 0.397 ----- 0.763 RESID 30 (A): -1.691 ----- ----- 0.349 ----- 0.998 RESID 31 (S): 5.030 ----- ----- 1.994 ----- 0.793 RESID 32 (I): 0.154 ----- ----- 0.297 ----- -0.526 RESID 33 (I): 2.013 ----- ----- 0.138 ----- 0.316 RESID 34 (G): 15.572 ----- ----- -0.184 ----- 0.144 RESID 36 (L): -0.422 ----- ----- ----- ----- 0.451 RESID 37 (H): 1.353 ----- ----- ----- ----- 1.095 RESID 39 (I): 3.219 ----- ----- ----- ----- 0.397 RESID 40 (A): -0.060 ----- ----- ----- ----- 1.423 RESID 41 (W): -2.070 ----- ----- ----- ----- 0.629 RESID 42 (T): 3.957 ----- ----- ----- ----- 0.520 RESID 43 (I): 5.202 ----- ----- ----- ----- 0.745 RESID 44 (G): -1.265 ----- ----- ----- ----- 0.279 RESID 45 (H): -1.732 ----- ----- 0.804 ----- 0.022 RESID 46 (L): 1.787 ----- ----- -0.811 ----- 0.382 RESID 47 (N): -0.933 ----- ----- -0.895 ----- -0.060 RESID 48 (Q): -1.065 ----- ----- -1.423 ----- 0.098 RESID 49 (I): 1.800 ----- ----- ----- ----- 0.474 RESID 50 (K): 4.577 ----- ----- ----- ----- 0.161 DATA CS_STAT_INFO N RMS: 4.134 ppm Count: 24 Average Difference: -1.934 +/- 3.732 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 14 Average Difference: -0.160 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 24 Average Difference: -0.423 +/- 0.447 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 122.051 3.515 RESID 24 (D): CA 53.330 53.330 54.373 -1.043 RESID 24 (D): H 8.429 8.429 8.303 0.126 RESID 26 (L): N 119.147 119.147 117.486 1.661 RESID 26 (L): CA 58.488 58.488 57.414 1.074 RESID 26 (L): H 8.190 8.190 7.740 0.450 RESID 27 (V): N 121.008 121.008 119.109 1.899 RESID 27 (V): CA 65.487 65.487 66.880 -1.393 RESID 27 (V): H 7.255 7.255 8.092 -0.837 RESID 28 (V): N 123.961 123.961 119.178 4.783 RESID 28 (V): CA 67.586 67.586 64.926 2.660 RESID 28 (V): H 8.171 8.171 7.401 0.770 RESID 29 (A): N 121.779 121.779 122.370 -0.591 RESID 29 (A): CA 55.896 55.896 55.483 0.413 RESID 29 (A): H 8.418 8.418 7.633 0.785 RESID 30 (A): N 118.633 118.633 120.424 -1.791 RESID 30 (A): CA 55.481 55.481 55.157 0.324 RESID 30 (A): H 8.636 8.636 7.616 1.020 RESID 31 (S): N 119.981 119.981 115.008 4.973 RESID 31 (S): CA 63.672 63.672 61.506 2.166 RESID 31 (S): H 8.267 8.267 7.486 0.781 RESID 32 (I): N 122.292 122.292 121.718 0.574 RESID 32 (I): CA 65.616 65.616 65.268 0.348 RESID 32 (I): H 7.797 7.797 8.268 -0.471 RESID 33 (I): N 121.008 121.008 118.740 2.268 RESID 33 (I): CA 65.538 65.538 65.180 0.358 RESID 33 (I): H 7.996 7.996 7.593 0.403 RESID 34 (G): N 123.769 123.769 108.344 15.425 RESID 34 (G): CA 47.264 47.264 47.342 -0.078 RESID 34 (G): H 8.061 8.061 7.843 0.218 RESID 36 (L): N 120.377 120.377 120.795 -0.418 RESID 36 (L): H 8.113 8.113 7.461 0.652 RESID 37 (H): N 118.796 118.796 117.006 1.790 RESID 37 (H): H 9.052 9.052 7.892 1.160 RESID 39 (I): N 121.245 121.245 117.600 3.645 RESID 39 (I): H 8.200 8.200 7.955 0.245 RESID 40 (A): N 121.330 121.330 121.511 -0.181 RESID 40 (A): H 8.835 8.835 7.550 1.285 RESID 41 (W): N 119.054 119.054 120.997 -1.943 RESID 41 (W): H 8.520 8.520 7.755 0.765 RESID 42 (T): N 117.474 117.474 114.549 2.925 RESID 42 (T): H 8.068 8.068 7.506 0.562 RESID 43 (I): N 120.749 120.749 116.540 4.209 RESID 43 (I): H 8.020 8.020 7.378 0.642 RESID 44 (G): N 107.156 107.156 108.365 -1.209 RESID 44 (G): H 8.067 8.067 7.751 0.316 RESID 45 (H): N 121.329 121.329 123.132 -1.803 RESID 45 (H): CA 59.466 59.466 58.974 0.492 RESID 45 (H): H 7.815 7.815 7.792 0.023 RESID 46 (L): N 119.724 119.724 117.680 2.044 RESID 46 (L): CA 57.258 57.258 57.858 -0.600 RESID 46 (L): H 8.075 8.075 7.600 0.475 RESID 47 (N): N 117.028 117.028 117.716 -0.688 RESID 47 (N): CA 54.911 54.911 55.841 -0.930 RESID 47 (N): H 7.995 7.995 8.200 -0.205 RESID 48 (Q): N 118.954 118.954 119.934 -0.980 RESID 48 (Q): CA 56.985 56.985 58.308 -1.323 RESID 48 (Q): H 7.672 7.672 7.488 0.184 RESID 49 (I): N 119.836 119.836 118.229 1.607 RESID 49 (I): H 7.679 7.679 7.334 0.345 RESID 50 (K): N 124.429 124.429 119.417 5.012 RESID 50 (K): H 8.018 8.018 7.562 0.456 N HA C CA CB H RESID 26 (L): 1.661 ----- ----- 1.074 ----- 0.450 RESID 27 (V): 1.899 ----- ----- -1.393 ----- -0.837 RESID 28 (V): 4.783 ----- ----- 2.660 ----- 0.770 RESID 29 (A): -0.591 ----- ----- 0.413 ----- 0.785 RESID 30 (A): -1.791 ----- ----- 0.324 ----- 1.020 RESID 31 (S): 4.973 ----- ----- 2.166 ----- 0.781 RESID 32 (I): 0.574 ----- ----- 0.348 ----- -0.471 RESID 33 (I): 2.268 ----- ----- 0.358 ----- 0.403 RESID 34 (G): 15.425 ----- ----- -0.078 ----- 0.218 RESID 36 (L): -0.418 ----- ----- ----- ----- 0.652 RESID 37 (H): 1.790 ----- ----- ----- ----- 1.160 RESID 39 (I): 3.645 ----- ----- ----- ----- 0.245 RESID 40 (A): -0.181 ----- ----- ----- ----- 1.285 RESID 41 (W): -1.943 ----- ----- ----- ----- 0.765 RESID 42 (T): 2.925 ----- ----- ----- ----- 0.562 RESID 43 (I): 4.209 ----- ----- ----- ----- 0.642 RESID 44 (G): -1.209 ----- ----- ----- ----- 0.316 RESID 45 (H): -1.803 ----- ----- 0.492 ----- 0.023 RESID 46 (L): 2.044 ----- ----- -0.600 ----- 0.475 RESID 47 (N): -0.688 ----- ----- -0.930 ----- -0.205 RESID 48 (Q): -0.980 ----- ----- -1.323 ----- 0.184 RESID 49 (I): 1.607 ----- ----- ----- ----- 0.345 RESID 50 (K): 5.012 ----- ----- ----- ----- 0.456 DATA CS_STAT_INFO N RMS: 4.073 ppm Count: 24 Average Difference: -1.947 +/- 3.654 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 14 Average Difference: -0.176 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 24 Average Difference: -0.423 +/- 0.486 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 122.072 3.494 RESID 24 (D): CA 53.330 53.330 54.293 -0.963 RESID 24 (D): H 8.429 8.429 8.368 0.061 RESID 26 (L): N 119.147 119.147 118.961 0.186 RESID 26 (L): CA 58.488 58.488 57.809 0.678 RESID 26 (L): H 8.190 8.190 7.893 0.297 RESID 27 (V): N 121.008 121.008 117.890 3.118 RESID 27 (V): CA 65.487 65.487 66.355 -0.868 RESID 27 (V): H 7.255 7.255 7.642 -0.387 RESID 28 (V): N 123.961 123.961 119.395 4.566 RESID 28 (V): CA 67.586 67.586 65.119 2.467 RESID 28 (V): H 8.171 8.171 7.678 0.493 RESID 29 (A): N 121.779 121.779 122.577 -0.798 RESID 29 (A): CA 55.896 55.896 55.492 0.404 RESID 29 (A): H 8.418 8.418 7.894 0.524 RESID 30 (A): N 118.633 118.633 120.582 -1.949 RESID 30 (A): CA 55.481 55.481 55.150 0.331 RESID 30 (A): H 8.636 8.636 7.630 1.006 RESID 31 (S): N 119.981 119.981 115.019 4.962 RESID 31 (S): CA 63.672 63.672 61.557 2.115 RESID 31 (S): H 8.267 8.267 7.497 0.770 RESID 32 (I): N 122.292 122.292 121.494 0.798 RESID 32 (I): CA 65.616 65.616 65.233 0.383 RESID 32 (I): H 7.797 7.797 8.143 -0.346 RESID 33 (I): N 121.008 121.008 118.890 2.118 RESID 33 (I): CA 65.538 65.538 65.225 0.312 RESID 33 (I): H 7.996 7.996 7.566 0.430 RESID 34 (G): N 123.769 123.769 108.236 15.533 RESID 34 (G): CA 47.264 47.264 47.424 -0.160 RESID 34 (G): H 8.061 8.061 8.208 -0.147 RESID 36 (L): N 120.377 120.377 121.233 -0.856 RESID 36 (L): H 8.113 8.113 7.148 0.965 RESID 37 (H): N 118.796 118.796 117.121 1.675 RESID 37 (H): H 9.052 9.052 7.845 1.207 RESID 39 (I): N 121.245 121.245 117.480 3.765 RESID 39 (I): H 8.200 8.200 7.948 0.252 RESID 40 (A): N 121.330 121.330 122.324 -0.994 RESID 40 (A): H 8.835 8.835 7.556 1.279 RESID 41 (W): N 119.054 119.054 120.962 -1.908 RESID 41 (W): H 8.520 8.520 7.843 0.676 RESID 42 (T): N 117.474 117.474 114.205 3.269 RESID 42 (T): H 8.068 8.068 7.623 0.445 RESID 43 (I): N 120.749 120.749 116.761 3.988 RESID 43 (I): H 8.020 8.020 7.354 0.666 RESID 44 (G): N 107.156 107.156 108.942 -1.786 RESID 44 (G): H 8.067 8.067 7.688 0.379 RESID 45 (H): N 121.329 121.329 122.958 -1.629 RESID 45 (H): CA 59.466 59.466 58.566 0.900 RESID 45 (H): H 7.815 7.815 7.882 -0.067 RESID 46 (L): N 119.724 119.724 118.225 1.499 RESID 46 (L): CA 57.258 57.258 57.909 -0.651 RESID 46 (L): H 8.075 8.075 7.670 0.405 RESID 47 (N): N 117.028 117.028 117.809 -0.781 RESID 47 (N): CA 54.911 54.911 56.082 -1.171 RESID 47 (N): H 7.995 7.995 8.166 -0.171 RESID 48 (Q): N 118.954 118.954 120.004 -1.050 RESID 48 (Q): CA 56.985 56.985 58.371 -1.386 RESID 48 (Q): H 7.672 7.672 7.544 0.128 RESID 49 (I): N 119.836 119.836 117.882 1.954 RESID 49 (I): H 7.679 7.679 7.352 0.327 RESID 50 (K): N 124.429 124.429 119.181 5.248 RESID 50 (K): H 8.018 8.018 7.949 0.069 N HA C CA CB H RESID 26 (L): 0.186 ----- ----- 0.678 ----- 0.297 RESID 27 (V): 3.118 ----- ----- -0.868 ----- -0.387 RESID 28 (V): 4.566 ----- ----- 2.467 ----- 0.493 RESID 29 (A): -0.798 ----- ----- 0.404 ----- 0.524 RESID 30 (A): -1.949 ----- ----- 0.331 ----- 1.006 RESID 31 (S): 4.962 ----- ----- 2.115 ----- 0.770 RESID 32 (I): 0.798 ----- ----- 0.383 ----- -0.346 RESID 33 (I): 2.118 ----- ----- 0.312 ----- 0.430 RESID 34 (G): 15.533 ----- ----- -0.160 ----- -0.147 RESID 36 (L): -0.856 ----- ----- ----- ----- 0.965 RESID 37 (H): 1.675 ----- ----- ----- ----- 1.207 RESID 39 (I): 3.765 ----- ----- ----- ----- 0.252 RESID 40 (A): -0.994 ----- ----- ----- ----- 1.279 RESID 41 (W): -1.908 ----- ----- ----- ----- 0.676 RESID 42 (T): 3.269 ----- ----- ----- ----- 0.445 RESID 43 (I): 3.988 ----- ----- ----- ----- 0.666 RESID 44 (G): -1.786 ----- ----- ----- ----- 0.379 RESID 45 (H): -1.629 ----- ----- 0.900 ----- -0.067 RESID 46 (L): 1.499 ----- ----- -0.651 ----- 0.405 RESID 47 (N): -0.781 ----- ----- -1.171 ----- -0.171 RESID 48 (Q): -1.050 ----- ----- -1.386 ----- 0.128 RESID 49 (I): 1.954 ----- ----- ----- ----- 0.327 RESID 50 (K): 5.248 ----- ----- ----- ----- 0.069 DATA CS_STAT_INFO N RMS: 4.125 ppm Count: 24 Average Difference: -1.851 +/- 3.766 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 14 Average Difference: -0.171 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 24 Average Difference: -0.386 +/- 0.456 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 24 (D): N 125.566 125.566 121.231 4.335 RESID 24 (D): CA 53.330 53.330 54.493 -1.163 RESID 24 (D): H 8.429 8.429 8.387 0.042 RESID 26 (L): N 119.147 119.147 119.331 -0.184 RESID 26 (L): CA 58.488 58.488 57.724 0.764 RESID 26 (L): H 8.190 8.190 8.089 0.101 RESID 27 (V): N 121.008 121.008 117.885 3.123 RESID 27 (V): CA 65.487 65.487 65.689 -0.202 RESID 27 (V): H 7.255 7.255 7.415 -0.160 RESID 28 (V): N 123.961 123.961 119.664 4.297 RESID 28 (V): CA 67.586 67.586 65.313 2.273 RESID 28 (V): H 8.171 8.171 7.326 0.845 RESID 29 (A): N 121.779 121.779 120.832 0.947 RESID 29 (A): CA 55.896 55.896 54.670 1.226 RESID 29 (A): H 8.418 8.418 7.902 0.516 RESID 30 (A): N 118.633 118.633 120.433 -1.800 RESID 30 (A): CA 55.481 55.481 54.761 0.720 RESID 30 (A): H 8.636 8.636 7.846 0.790 RESID 31 (S): N 119.981 119.981 114.352 5.629 RESID 31 (S): CA 63.672 63.672 60.784 2.888 RESID 31 (S): H 8.267 8.267 7.553 0.714 RESID 32 (I): N 122.292 122.292 121.679 0.613 RESID 32 (I): CA 65.616 65.616 65.321 0.295 RESID 32 (I): H 7.797 7.797 7.343 0.454 RESID 33 (I): N 121.008 121.008 118.750 2.258 RESID 33 (I): CA 65.538 65.538 65.008 0.530 RESID 33 (I): H 7.996 7.996 7.474 0.522 RESID 34 (G): N 123.769 123.769 108.239 15.530 RESID 34 (G): CA 47.264 47.264 47.294 -0.030 RESID 34 (G): H 8.061 8.061 7.485 0.576 RESID 36 (L): N 120.377 120.377 120.886 -0.509 RESID 36 (L): H 8.113 8.113 7.811 0.302 RESID 37 (H): N 118.796 118.796 117.145 1.651 RESID 37 (H): H 9.052 9.052 8.001 1.051 RESID 39 (I): N 121.245 121.245 117.811 3.434 RESID 39 (I): H 8.200 8.200 7.805 0.395 RESID 40 (A): N 121.330 121.330 121.550 -0.220 RESID 40 (A): H 8.835 8.835 7.424 1.411 RESID 41 (W): N 119.054 119.054 121.108 -2.054 RESID 41 (W): H 8.520 8.520 7.849 0.671 RESID 42 (T): N 117.474 117.474 113.626 3.848 RESID 42 (T): H 8.068 8.068 7.564 0.504 RESID 43 (I): N 120.749 120.749 115.891 4.858 RESID 43 (I): H 8.020 8.020 7.257 0.763 RESID 44 (G): N 107.156 107.156 108.327 -1.171 RESID 44 (G): H 8.067 8.067 7.767 0.300 RESID 45 (H): N 121.329 121.329 123.077 -1.748 RESID 45 (H): CA 59.466 59.466 58.365 1.101 RESID 45 (H): H 7.815 7.815 7.927 -0.112 RESID 46 (L): N 119.724 119.724 118.755 0.969 RESID 46 (L): CA 57.258 57.258 57.760 -0.502 RESID 46 (L): H 8.075 8.075 7.649 0.426 RESID 47 (N): N 117.028 117.028 118.060 -1.032 RESID 47 (N): CA 54.911 54.911 55.829 -0.918 RESID 47 (N): H 7.995 7.995 8.130 -0.135 RESID 48 (Q): N 118.954 118.954 120.263 -1.309 RESID 48 (Q): CA 56.985 56.985 58.522 -1.537 RESID 48 (Q): H 7.672 7.672 7.583 0.089 RESID 49 (I): N 119.836 119.836 118.699 1.137 RESID 49 (I): H 7.679 7.679 7.284 0.395 RESID 50 (K): N 124.429 124.429 118.851 5.578 RESID 50 (K): H 8.018 8.018 7.936 0.082 N HA C CA CB H RESID 26 (L): -0.184 ----- ----- 0.764 ----- 0.101 RESID 27 (V): 3.123 ----- ----- -0.202 ----- -0.160 RESID 28 (V): 4.297 ----- ----- 2.273 ----- 0.845 RESID 29 (A): 0.947 ----- ----- 1.226 ----- 0.516 RESID 30 (A): -1.800 ----- ----- 0.720 ----- 0.790 RESID 31 (S): 5.629 ----- ----- 2.888 ----- 0.714 RESID 32 (I): 0.613 ----- ----- 0.295 ----- 0.454 RESID 33 (I): 2.258 ----- ----- 0.530 ----- 0.522 RESID 34 (G): 15.530 ----- ----- -0.030 ----- 0.576 RESID 36 (L): -0.509 ----- ----- ----- ----- 0.302 RESID 37 (H): 1.651 ----- ----- ----- ----- 1.051 RESID 39 (I): 3.434 ----- ----- ----- ----- 0.395 RESID 40 (A): -0.220 ----- ----- ----- ----- 1.411 RESID 41 (W): -2.054 ----- ----- ----- ----- 0.671 RESID 42 (T): 3.848 ----- ----- ----- ----- 0.504 RESID 43 (I): 4.858 ----- ----- ----- ----- 0.763 RESID 44 (G): -1.171 ----- ----- ----- ----- 0.300 RESID 45 (H): -1.748 ----- ----- 1.101 ----- -0.112 RESID 46 (L): 0.969 ----- ----- -0.502 ----- 0.426 RESID 47 (N): -1.032 ----- ----- -0.918 ----- -0.135 RESID 48 (Q): -1.309 ----- ----- -1.537 ----- 0.089 RESID 49 (I): 1.137 ----- ----- ----- ----- 0.395 RESID 50 (K): 5.578 ----- ----- ----- ----- 0.082 DATA CS_STAT_INFO N RMS: 4.221 ppm Count: 24 Average Difference: -2.008 +/- 3.792 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 14 Average Difference: -0.389 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 24 Average Difference: -0.439 +/- 0.386 ppm