For BMRB entry 19693: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 120.004 -4.418 RESID 2 (T): HA 4.571 4.571 4.716 -0.145 RESID 2 (T): C 170.749 170.749 173.546 -2.797 RESID 2 (T): CA 59.977 59.977 61.798 -1.821 RESID 2 (T): CB 68.060 68.060 68.996 -0.936 RESID 2 (T): H 8.365 8.365 8.360 0.005 RESID 3 (C): N 122.021 122.021 125.986 -3.965 RESID 3 (C): HA 5.529 5.529 5.440 0.089 RESID 3 (C): C 168.490 168.490 173.968 -5.478 RESID 3 (C): CA 52.424 52.424 57.079 -4.655 RESID 3 (C): CB 47.514 47.514 31.205 16.309 RESID 3 (C): H 8.279 8.279 8.973 -0.694 RESID 4 (Y): N 117.786 117.786 117.898 -0.112 RESID 4 (Y): HA 4.736 4.736 4.828 -0.092 RESID 4 (Y): C 172.133 172.133 173.268 -1.135 RESID 4 (Y): CA 53.772 53.772 56.502 -2.730 RESID 4 (Y): CB 39.602 39.602 39.026 0.577 RESID 4 (Y): H 8.632 8.632 8.339 0.293 RESID 5 (C): N 118.451 118.451 122.105 -3.654 RESID 5 (C): HA 5.397 5.397 5.395 0.002 RESID 5 (C): C 171.739 171.739 175.131 -3.392 RESID 5 (C): CA 53.833 53.833 58.099 -4.266 RESID 5 (C): CB 41.545 41.545 26.718 14.827 RESID 5 (C): H 8.902 8.902 8.541 0.361 RESID 6 (R): N 123.236 123.236 125.111 -1.875 RESID 6 (R): HA 5.018 5.018 5.024 -0.006 RESID 6 (R): C 172.945 172.945 177.005 -4.060 RESID 6 (R): CA 51.799 51.799 54.838 -3.039 RESID 6 (R): CB 30.528 30.528 32.043 -1.515 RESID 6 (R): H 9.615 9.615 9.143 0.472 RESID 7 (T): N 113.052 113.052 111.794 1.258 RESID 7 (T): HA 4.349 4.349 4.461 -0.112 RESID 7 (T): C 173.351 173.351 174.706 -1.355 RESID 7 (T): CA 59.780 59.780 62.402 -2.622 RESID 7 (T): CB 66.445 66.445 69.388 -2.943 RESID 7 (T): H 8.713 8.713 8.606 0.107 RESID 8 (G): N 111.886 111.886 108.543 3.343 RESID 8 (G): C 169.531 169.531 172.672 -3.141 RESID 8 (G): CA 41.730 41.730 44.255 -2.525 RESID 8 (G): H 7.884 7.884 7.860 0.024 RESID 9 (R): N 117.348 117.348 119.340 -1.992 RESID 9 (R): HA 4.137 4.137 4.598 -0.461 RESID 9 (R): C 174.633 174.633 174.623 0.010 RESID 9 (R): CA 53.246 53.246 55.603 -2.357 RESID 9 (R): CB 28.531 28.531 31.929 -3.398 RESID 9 (R): H 8.031 8.031 8.172 -0.141 RESID 10 (C): N 117.348 117.348 114.907 2.441 RESID 10 (C): HA 4.714 4.714 5.089 -0.375 RESID 10 (C): C 172.334 172.334 175.287 -2.953 RESID 10 (C): CA 50.246 50.246 56.106 -5.860 RESID 10 (C): CB 33.460 33.460 31.062 2.398 RESID 10 (C): H 8.583 8.583 8.256 0.327 RESID 11 (A): HA 4.296 4.296 4.122 0.174 RESID 11 (A): CA 49.629 49.629 54.449 -4.820 RESID 11 (A): CB 16.647 16.647 19.166 -2.519 RESID 12 (T): CB 67.089 67.089 68.579 -1.490 RESID 13 (R): HA 4.073 4.073 4.280 -0.207 RESID 13 (R): CA 55.450 55.450 55.970 -0.520 RESID 13 (R): CB 25.699 25.699 30.141 -4.442 RESID 15 (S): HA 4.692 4.692 4.544 0.148 RESID 15 (S): CB 62.241 62.241 62.908 -0.667 RESID 16 (L): HA 4.760 4.760 5.356 -0.596 RESID 16 (L): C 175.052 175.052 176.162 -1.110 RESID 16 (L): CA 54.175 54.175 54.092 0.083 RESID 16 (L): CB 38.191 38.191 44.037 -5.846 RESID 17 (S): N 124.162 124.162 120.632 3.530 RESID 17 (S): HA 5.001 5.001 4.751 0.250 RESID 17 (S): C 169.036 169.036 174.914 -5.878 RESID 17 (S): CA 55.531 55.531 58.107 -2.576 RESID 17 (S): CB 63.316 63.316 64.393 -1.077 RESID 17 (S): H 9.441 9.441 9.227 0.214 RESID 18 (G): N 108.239 108.239 109.334 -1.095 RESID 18 (G): C 168.084 168.084 171.656 -3.572 RESID 18 (G): CA 41.868 41.868 45.580 -3.712 RESID 18 (G): H 7.359 7.359 7.452 -0.093 RESID 19 (V): N 112.833 112.833 114.842 -2.009 RESID 19 (V): HA 5.134 5.134 5.421 -0.287 RESID 19 (V): C 172.336 172.336 174.884 -2.548 RESID 19 (V): CA 57.390 57.390 59.044 -1.653 RESID 19 (V): CB 33.578 33.578 35.450 -1.872 RESID 19 (V): H 8.303 8.303 8.315 -0.012 RESID 20 (C): N 120.436 120.436 120.265 0.171 RESID 20 (C): HA 4.884 4.884 4.913 -0.029 RESID 20 (C): C 169.569 169.569 173.599 -4.030 RESID 20 (C): CA 51.297 51.297 57.549 -6.252 RESID 20 (C): CB 42.803 42.803 29.717 13.086 RESID 20 (C): H 9.245 9.245 9.356 -0.111 RESID 21 (E): N 128.078 128.078 125.613 2.465 RESID 21 (E): HA 5.183 5.183 4.875 0.308 RESID 21 (E): C 172.311 172.311 175.757 -3.446 RESID 21 (E): CA 52.216 52.216 56.205 -3.989 RESID 21 (E): CB 25.376 25.376 30.374 -4.998 RESID 21 (E): H 8.981 8.981 8.708 0.273 RESID 22 (I): N 127.676 127.676 128.485 -0.809 RESID 22 (I): HA 4.245 4.245 4.503 -0.258 RESID 22 (I): C 173.339 173.339 175.994 -2.655 RESID 22 (I): CA 58.037 58.037 60.681 -2.644 RESID 22 (I): CB 38.309 38.309 40.053 -1.744 RESID 22 (I): H 8.884 8.884 9.175 -0.291 RESID 23 (S): N 123.963 123.963 123.227 0.736 RESID 23 (S): HA 4.016 4.016 4.128 -0.112 RESID 23 (S): C 172.285 172.285 175.052 -2.767 RESID 23 (S): CA 56.097 56.097 59.473 -3.376 RESID 23 (S): CB 59.837 59.837 62.037 -2.200 RESID 23 (S): H 9.442 9.442 9.373 0.069 RESID 24 (G): N 104.009 104.009 107.223 -3.214 RESID 24 (G): C 170.889 170.889 173.488 -2.599 RESID 24 (G): CA 42.608 42.608 44.718 -2.110 RESID 24 (G): H 8.570 8.570 8.156 0.414 RESID 25 (R): N 120.867 120.867 121.985 -1.118 RESID 25 (R): HA 4.513 4.513 4.470 0.043 RESID 25 (R): C 170.369 170.369 174.558 -4.189 RESID 25 (R): CA 51.617 51.617 55.410 -3.792 RESID 25 (R): CB 30.201 30.201 31.356 -1.155 RESID 25 (R): H 7.822 7.822 7.861 -0.039 RESID 26 (L): N 123.477 123.477 127.056 -3.579 RESID 26 (L): HA 4.565 4.565 4.391 0.174 RESID 26 (L): C 173.212 173.212 174.968 -1.756 RESID 26 (L): CA 51.739 51.739 53.622 -1.883 RESID 26 (L): CB 40.261 40.261 42.592 -2.331 RESID 26 (L): H 8.091 8.091 8.524 -0.433 RESID 27 (Y): N 124.804 124.804 126.780 -1.976 RESID 27 (Y): HA 4.460 4.460 5.246 -0.786 RESID 27 (Y): C 172.476 172.476 175.547 -3.071 RESID 27 (Y): CA 54.890 54.890 57.086 -2.196 RESID 27 (Y): CB 37.029 37.029 39.236 -2.207 RESID 27 (Y): H 9.031 9.031 9.080 -0.049 RESID 28 (R): N 123.114 123.114 122.835 0.279 RESID 28 (R): HA 4.383 4.383 5.067 -0.684 RESID 28 (R): C 171.981 171.981 175.076 -3.095 RESID 28 (R): CA 53.833 53.833 54.873 -1.040 RESID 28 (R): CB 28.603 28.603 33.277 -4.674 RESID 28 (R): H 9.196 9.196 9.340 -0.144 RESID 29 (L): N 120.619 120.619 121.798 -1.179 RESID 29 (L): HA 4.982 4.982 5.349 -0.367 RESID 29 (L): C 172.425 172.425 175.758 -3.333 RESID 29 (L): CA 50.185 50.185 53.170 -2.985 RESID 29 (L): CB 37.792 37.792 43.926 -6.134 RESID 29 (L): H 8.329 8.329 8.847 -0.518 RESID 30 (C): N 125.083 125.083 118.473 6.610 RESID 30 (C): HA 5.287 5.287 4.979 0.308 RESID 30 (C): C 172.146 172.146 172.607 -0.461 RESID 30 (C): CA 50.276 50.276 56.112 -5.836 RESID 30 (C): CB 39.605 39.605 28.844 10.761 RESID 30 (C): H 8.786 8.786 8.184 0.602 RESID 31 (C): N 120.846 120.846 122.470 -1.624 RESID 31 (C): HA 5.666 5.666 5.259 0.407 RESID 31 (C): C 171.511 171.511 173.286 -1.775 RESID 31 (C): CA 53.018 53.018 57.893 -4.875 RESID 31 (C): CB 46.072 46.072 30.868 15.204 RESID 31 (C): H 8.954 8.954 8.426 0.528 N HA C CA CB H RESID 3 (C): -3.965 0.089 -5.478 -4.655 16.309 -0.694 RESID 4 (Y): -0.112 -0.092 -1.135 -2.730 0.577 0.293 RESID 5 (C): -3.654 0.002 -3.392 -4.266 14.827 0.361 RESID 6 (R): -1.875 -0.006 -4.060 -3.039 -1.515 0.472 RESID 7 (T): 1.258 -0.112 -1.355 -2.622 -2.943 0.107 RESID 8 (G): 3.343 ----- -3.141 -2.525 ----- 0.024 RESID 9 (R): -1.992 -0.461 0.010 -2.357 -3.398 -0.141 RESID 10 (C): 2.441 -0.375 -2.953 -5.860 2.398 0.327 RESID 11 (A): ----- 0.174 ----- -4.820 -2.519 ----- RESID 12 (T): ----- ----- ----- ----- -1.490 ----- RESID 13 (R): ----- -0.207 ----- -0.520 -4.442 ----- RESID 15 (S): ----- 0.148 ----- ----- -0.667 ----- RESID 16 (L): ----- -0.596 -1.110 0.083 -5.846 ----- RESID 17 (S): 3.530 0.250 -5.878 -2.576 -1.077 0.214 RESID 18 (G): -1.095 ----- -3.572 -3.712 ----- -0.093 RESID 19 (V): -2.009 -0.287 -2.548 -1.653 -1.872 -0.012 RESID 20 (C): 0.171 -0.029 -4.030 -6.252 13.086 -0.111 RESID 21 (E): 2.465 0.308 -3.446 -3.989 -4.998 0.273 RESID 22 (I): -0.809 -0.258 -2.655 -2.644 -1.744 -0.291 RESID 23 (S): 0.736 -0.112 -2.767 -3.376 -2.200 0.069 RESID 24 (G): -3.214 ----- -2.599 -2.110 ----- 0.414 RESID 25 (R): -1.118 0.043 -4.189 -3.792 -1.155 -0.039 RESID 26 (L): -3.579 0.174 -1.756 -1.883 -2.331 -0.433 RESID 27 (Y): -1.976 -0.786 -3.071 -2.196 -2.207 -0.049 RESID 28 (R): 0.279 -0.684 -3.095 -1.040 -4.674 -0.144 RESID 29 (L): -1.179 -0.367 -3.333 -2.985 -6.134 -0.518 RESID 30 (C): 6.610 0.308 -0.461 -5.836 10.761 0.602 RESID 31 (C): -1.624 0.407 -1.775 -4.875 15.204 0.528 DATA CS_STAT_INFO N RMS: 2.707 ppm Count: 24 Average Difference: 0.491 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 31 Average Difference: 0.068 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 3.139 ppm Count: 25 Average Difference: 2.823 +/- 1.399 ppm DATA CS_STAT_INFO CA RMS: 3.486 ppm Count: 27 Average Difference: 3.113 +/- 1.598 ppm DATA CS_STAT_INFO CB RMS: 6.808 ppm Count: 26 Average Difference: -0.808 +/- 6.894 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 24 Average Difference: -0.048 +/- 0.331 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 119.354 -3.768 RESID 2 (T): HA 4.571 4.571 4.764 -0.193 RESID 2 (T): C 170.749 170.749 173.472 -2.723 RESID 2 (T): CA 59.977 59.977 62.216 -2.239 RESID 2 (T): CB 68.060 68.060 68.974 -0.914 RESID 2 (T): H 8.365 8.365 8.727 -0.362 RESID 3 (C): N 122.021 122.021 125.419 -3.398 RESID 3 (C): HA 5.529 5.529 5.064 0.465 RESID 3 (C): C 168.490 168.490 173.614 -5.124 RESID 3 (C): CA 52.424 52.424 57.740 -5.316 RESID 3 (C): CB 47.514 47.514 31.787 15.727 RESID 3 (C): H 8.279 8.279 8.978 -0.699 RESID 4 (Y): N 117.786 117.786 117.209 0.577 RESID 4 (Y): HA 4.736 4.736 4.863 -0.127 RESID 4 (Y): C 172.133 172.133 173.382 -1.249 RESID 4 (Y): CA 53.772 53.772 56.556 -2.784 RESID 4 (Y): CB 39.602 39.602 38.956 0.645 RESID 4 (Y): H 8.632 8.632 8.232 0.400 RESID 5 (C): N 118.451 118.451 121.871 -3.420 RESID 5 (C): HA 5.397 5.397 5.419 -0.022 RESID 5 (C): C 171.739 171.739 174.760 -3.021 RESID 5 (C): CA 53.833 53.833 58.275 -4.442 RESID 5 (C): CB 41.545 41.545 27.338 14.207 RESID 5 (C): H 8.902 8.902 8.564 0.338 RESID 6 (R): N 123.236 123.236 123.604 -0.368 RESID 6 (R): HA 5.018 5.018 4.866 0.152 RESID 6 (R): C 172.945 172.945 176.312 -3.367 RESID 6 (R): CA 51.799 51.799 54.335 -2.536 RESID 6 (R): CB 30.528 30.528 31.936 -1.407 RESID 6 (R): H 9.615 9.615 9.299 0.316 RESID 7 (T): N 113.052 113.052 113.684 -0.632 RESID 7 (T): HA 4.349 4.349 4.470 -0.121 RESID 7 (T): C 173.351 173.351 174.429 -1.078 RESID 7 (T): CA 59.780 59.780 61.567 -1.787 RESID 7 (T): CB 66.445 66.445 68.772 -2.327 RESID 7 (T): H 8.713 8.713 8.602 0.111 RESID 8 (G): N 111.886 111.886 108.586 3.300 RESID 8 (G): C 169.531 169.531 172.537 -3.006 RESID 8 (G): CA 41.730 41.730 44.792 -3.062 RESID 8 (G): H 7.884 7.884 7.814 0.070 RESID 9 (R): N 117.348 117.348 119.152 -1.804 RESID 9 (R): HA 4.137 4.137 4.562 -0.425 RESID 9 (R): C 174.633 174.633 174.069 0.564 RESID 9 (R): CA 53.246 53.246 55.716 -2.470 RESID 9 (R): CB 28.531 28.531 31.949 -3.418 RESID 9 (R): H 8.031 8.031 8.070 -0.039 RESID 10 (C): N 117.348 117.348 112.710 4.638 RESID 10 (C): HA 4.714 4.714 4.877 -0.163 RESID 10 (C): C 172.334 172.334 174.342 -2.008 RESID 10 (C): CA 50.246 50.246 56.790 -6.544 RESID 10 (C): CB 33.460 33.460 30.620 2.840 RESID 10 (C): H 8.583 8.583 8.169 0.414 RESID 11 (A): HA 4.296 4.296 4.325 -0.029 RESID 11 (A): CA 49.629 49.629 53.426 -3.797 RESID 11 (A): CB 16.647 16.647 17.308 -0.661 RESID 12 (T): CB 67.089 67.089 69.336 -2.247 RESID 13 (R): HA 4.073 4.073 3.987 0.086 RESID 13 (R): CA 55.450 55.450 57.242 -1.792 RESID 13 (R): CB 25.699 25.699 29.354 -3.655 RESID 15 (S): HA 4.692 4.692 4.094 0.598 RESID 15 (S): CB 62.241 62.241 62.113 0.128 RESID 16 (L): HA 4.760 4.760 4.787 -0.027 RESID 16 (L): C 175.052 175.052 177.586 -2.534 RESID 16 (L): CA 54.175 54.175 54.345 -0.170 RESID 16 (L): CB 38.191 38.191 42.822 -4.631 RESID 17 (S): N 124.162 124.162 121.901 2.261 RESID 17 (S): HA 5.001 5.001 4.576 0.425 RESID 17 (S): C 169.036 169.036 174.681 -5.645 RESID 17 (S): CA 55.531 55.531 58.011 -2.480 RESID 17 (S): CB 63.316 63.316 64.179 -0.863 RESID 17 (S): H 9.441 9.441 9.066 0.375 RESID 18 (G): N 108.239 108.239 108.832 -0.593 RESID 18 (G): C 168.084 168.084 171.654 -3.570 RESID 18 (G): CA 41.868 41.868 45.303 -3.435 RESID 18 (G): H 7.359 7.359 7.415 -0.056 RESID 19 (V): N 112.833 112.833 114.862 -2.029 RESID 19 (V): HA 5.134 5.134 5.396 -0.262 RESID 19 (V): C 172.336 172.336 174.854 -2.518 RESID 19 (V): CA 57.390 57.390 58.728 -1.338 RESID 19 (V): CB 33.578 33.578 35.806 -2.228 RESID 19 (V): H 8.303 8.303 8.313 -0.010 RESID 20 (C): N 120.436 120.436 118.871 1.565 RESID 20 (C): HA 4.884 4.884 4.815 0.069 RESID 20 (C): C 169.569 169.569 173.177 -3.608 RESID 20 (C): CA 51.297 51.297 57.718 -6.421 RESID 20 (C): CB 42.803 42.803 30.162 12.641 RESID 20 (C): H 9.245 9.245 9.311 -0.066 RESID 21 (E): N 128.078 128.078 125.187 2.891 RESID 21 (E): HA 5.183 5.183 5.121 0.062 RESID 21 (E): C 172.311 172.311 175.762 -3.451 RESID 21 (E): CA 52.216 52.216 56.051 -3.835 RESID 21 (E): CB 25.376 25.376 30.591 -5.215 RESID 21 (E): H 8.981 8.981 8.638 0.343 RESID 22 (I): N 127.676 127.676 127.983 -0.307 RESID 22 (I): HA 4.245 4.245 4.398 -0.153 RESID 22 (I): C 173.339 173.339 175.818 -2.479 RESID 22 (I): CA 58.037 58.037 60.581 -2.545 RESID 22 (I): CB 38.309 38.309 40.378 -2.069 RESID 22 (I): H 8.884 8.884 9.287 -0.403 RESID 23 (S): N 123.963 123.963 121.434 2.529 RESID 23 (S): HA 4.016 4.016 4.093 -0.077 RESID 23 (S): C 172.285 172.285 175.549 -3.264 RESID 23 (S): CA 56.097 56.097 59.442 -3.345 RESID 23 (S): CB 59.837 59.837 61.327 -1.490 RESID 23 (S): H 9.442 9.442 9.256 0.186 RESID 24 (G): N 104.009 104.009 108.934 -4.925 RESID 24 (G): C 170.889 170.889 173.115 -2.226 RESID 24 (G): CA 42.608 42.608 44.916 -2.308 RESID 24 (G): H 8.570 8.570 9.159 -0.589 RESID 25 (R): N 120.867 120.867 120.686 0.181 RESID 25 (R): HA 4.513 4.513 4.736 -0.223 RESID 25 (R): C 170.369 170.369 174.503 -4.134 RESID 25 (R): CA 51.617 51.617 54.873 -3.256 RESID 25 (R): CB 30.201 30.201 32.609 -2.409 RESID 25 (R): H 7.822 7.822 8.114 -0.292 RESID 26 (L): N 123.477 123.477 126.185 -2.708 RESID 26 (L): HA 4.565 4.565 4.569 -0.004 RESID 26 (L): C 173.212 173.212 175.394 -2.182 RESID 26 (L): CA 51.739 51.739 53.872 -2.133 RESID 26 (L): CB 40.261 40.261 42.909 -2.648 RESID 26 (L): H 8.091 8.091 8.657 -0.566 RESID 27 (Y): N 124.804 124.804 126.146 -1.342 RESID 27 (Y): HA 4.460 4.460 4.993 -0.533 RESID 27 (Y): C 172.476 172.476 175.207 -2.731 RESID 27 (Y): CA 54.890 54.890 56.948 -2.058 RESID 27 (Y): CB 37.029 37.029 39.387 -2.358 RESID 27 (Y): H 9.031 9.031 9.343 -0.312 RESID 28 (R): N 123.114 123.114 122.075 1.039 RESID 28 (R): HA 4.383 4.383 5.155 -0.772 RESID 28 (R): C 171.981 171.981 174.968 -2.987 RESID 28 (R): CA 53.833 53.833 54.567 -0.734 RESID 28 (R): CB 28.603 28.603 33.886 -5.284 RESID 28 (R): H 9.196 9.196 9.352 -0.156 RESID 29 (L): N 120.619 120.619 120.721 -0.102 RESID 29 (L): HA 4.982 4.982 5.389 -0.407 RESID 29 (L): C 172.425 172.425 175.986 -3.561 RESID 29 (L): CA 50.185 50.185 52.986 -2.801 RESID 29 (L): CB 37.792 37.792 44.837 -7.045 RESID 29 (L): H 8.329 8.329 8.967 -0.638 RESID 30 (C): N 125.083 125.083 118.021 7.062 RESID 30 (C): HA 5.287 5.287 5.324 -0.037 RESID 30 (C): C 172.146 172.146 174.280 -2.134 RESID 30 (C): CA 50.276 50.276 56.510 -6.234 RESID 30 (C): CB 39.605 39.605 28.545 11.060 RESID 30 (C): H 8.786 8.786 7.991 0.795 RESID 31 (C): N 120.846 120.846 122.557 -1.711 RESID 31 (C): HA 5.666 5.666 4.919 0.747 RESID 31 (C): C 171.511 171.511 174.919 -3.408 RESID 31 (C): CA 53.018 53.018 58.592 -5.574 RESID 31 (C): CB 46.072 46.072 29.517 16.555 RESID 31 (C): H 8.954 8.954 8.679 0.275 N HA C CA CB H RESID 3 (C): -3.398 0.465 -5.124 -5.316 15.727 -0.699 RESID 4 (Y): 0.577 -0.127 -1.249 -2.784 0.645 0.400 RESID 5 (C): -3.420 -0.022 -3.021 -4.442 14.207 0.338 RESID 6 (R): -0.368 0.152 -3.367 -2.536 -1.407 0.316 RESID 7 (T): -0.632 -0.121 -1.078 -1.787 -2.327 0.111 RESID 8 (G): 3.300 ----- -3.006 -3.062 ----- 0.070 RESID 9 (R): -1.804 -0.425 0.564 -2.470 -3.418 -0.039 RESID 10 (C): 4.638 -0.163 -2.008 -6.544 2.840 0.414 RESID 11 (A): ----- -0.029 ----- -3.797 -0.661 ----- RESID 12 (T): ----- ----- ----- ----- -2.247 ----- RESID 13 (R): ----- 0.086 ----- -1.792 -3.655 ----- RESID 15 (S): ----- 0.598 ----- ----- 0.128 ----- RESID 16 (L): ----- -0.027 -2.534 -0.170 -4.631 ----- RESID 17 (S): 2.261 0.425 -5.645 -2.480 -0.863 0.375 RESID 18 (G): -0.593 ----- -3.570 -3.435 ----- -0.056 RESID 19 (V): -2.029 -0.262 -2.518 -1.338 -2.228 -0.010 RESID 20 (C): 1.565 0.069 -3.608 -6.421 12.641 -0.066 RESID 21 (E): 2.891 0.062 -3.451 -3.835 -5.215 0.343 RESID 22 (I): -0.307 -0.153 -2.479 -2.545 -2.069 -0.403 RESID 23 (S): 2.529 -0.077 -3.264 -3.345 -1.490 0.186 RESID 24 (G): -4.925 ----- -2.226 -2.308 ----- -0.589 RESID 25 (R): 0.181 -0.223 -4.134 -3.256 -2.409 -0.292 RESID 26 (L): -2.708 -0.004 -2.182 -2.133 -2.648 -0.566 RESID 27 (Y): -1.342 -0.533 -2.731 -2.058 -2.358 -0.312 RESID 28 (R): 1.039 -0.772 -2.987 -0.734 -5.284 -0.156 RESID 29 (L): -0.102 -0.407 -3.561 -2.801 -7.045 -0.638 RESID 30 (C): 7.062 -0.037 -2.134 -6.234 11.060 0.795 RESID 31 (C): -1.711 0.747 -3.408 -5.574 16.555 0.275 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 24 Average Difference: 0.044 +/- 2.860 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 31 Average Difference: 0.011 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 3.107 ppm Count: 25 Average Difference: 2.858 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 3.563 ppm Count: 27 Average Difference: 3.164 +/- 1.668 ppm DATA CS_STAT_INFO CB RMS: 6.820 ppm Count: 26 Average Difference: -0.882 +/- 6.897 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 24 Average Difference: 0.024 +/- 0.397 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 120.962 -5.376 RESID 2 (T): HA 4.571 4.571 4.712 -0.141 RESID 2 (T): C 170.749 170.749 173.588 -2.839 RESID 2 (T): CA 59.977 59.977 61.715 -1.738 RESID 2 (T): CB 68.060 68.060 69.017 -0.957 RESID 2 (T): H 8.365 8.365 8.601 -0.236 RESID 3 (C): N 122.021 122.021 126.096 -4.075 RESID 3 (C): HA 5.529 5.529 5.265 0.264 RESID 3 (C): C 168.490 168.490 173.993 -5.503 RESID 3 (C): CA 52.424 52.424 57.155 -4.731 RESID 3 (C): CB 47.514 47.514 30.995 16.519 RESID 3 (C): H 8.279 8.279 8.989 -0.710 RESID 4 (Y): N 117.786 117.786 117.968 -0.182 RESID 4 (Y): HA 4.736 4.736 4.840 -0.104 RESID 4 (Y): C 172.133 172.133 173.317 -1.184 RESID 4 (Y): CA 53.772 53.772 56.356 -2.584 RESID 4 (Y): CB 39.602 39.602 39.009 0.593 RESID 4 (Y): H 8.632 8.632 8.297 0.335 RESID 5 (C): N 118.451 118.451 122.083 -3.632 RESID 5 (C): HA 5.397 5.397 5.441 -0.044 RESID 5 (C): C 171.739 171.739 175.029 -3.290 RESID 5 (C): CA 53.833 53.833 58.091 -4.258 RESID 5 (C): CB 41.545 41.545 26.706 14.839 RESID 5 (C): H 8.902 8.902 8.554 0.348 RESID 6 (R): N 123.236 123.236 125.708 -2.472 RESID 6 (R): HA 5.018 5.018 4.906 0.112 RESID 6 (R): C 172.945 172.945 176.657 -3.712 RESID 6 (R): CA 51.799 51.799 54.983 -3.184 RESID 6 (R): CB 30.528 30.528 32.080 -1.552 RESID 6 (R): H 9.615 9.615 9.222 0.393 RESID 7 (T): N 113.052 113.052 112.727 0.325 RESID 7 (T): HA 4.349 4.349 4.501 -0.152 RESID 7 (T): C 173.351 173.351 174.824 -1.473 RESID 7 (T): CA 59.780 59.780 62.891 -3.111 RESID 7 (T): CB 66.445 66.445 69.346 -2.901 RESID 7 (T): H 8.713 8.713 8.666 0.047 RESID 8 (G): N 111.886 111.886 108.464 3.422 RESID 8 (G): C 169.531 169.531 172.709 -3.178 RESID 8 (G): CA 41.730 41.730 44.166 -2.436 RESID 8 (G): H 7.884 7.884 7.864 0.020 RESID 9 (R): N 117.348 117.348 118.391 -1.043 RESID 9 (R): HA 4.137 4.137 4.606 -0.469 RESID 9 (R): C 174.633 174.633 174.167 0.466 RESID 9 (R): CA 53.246 53.246 55.687 -2.441 RESID 9 (R): CB 28.531 28.531 32.309 -3.778 RESID 9 (R): H 8.031 8.031 8.163 -0.132 RESID 10 (C): N 117.348 117.348 113.868 3.480 RESID 10 (C): HA 4.714 4.714 5.119 -0.405 RESID 10 (C): C 172.334 172.334 175.197 -2.863 RESID 10 (C): CA 50.246 50.246 56.637 -6.391 RESID 10 (C): CB 33.460 33.460 31.059 2.401 RESID 10 (C): H 8.583 8.583 8.091 0.492 RESID 11 (A): HA 4.296 4.296 4.127 0.169 RESID 11 (A): CA 49.629 49.629 54.498 -4.869 RESID 11 (A): CB 16.647 16.647 19.107 -2.459 RESID 12 (T): CB 67.089 67.089 68.098 -1.009 RESID 13 (R): HA 4.073 4.073 4.193 -0.120 RESID 13 (R): CA 55.450 55.450 57.223 -1.773 RESID 13 (R): CB 25.699 25.699 30.924 -5.225 RESID 15 (S): HA 4.692 4.692 4.663 0.029 RESID 15 (S): CB 62.241 62.241 63.738 -1.497 RESID 16 (L): HA 4.760 4.760 5.282 -0.522 RESID 16 (L): C 175.052 175.052 176.307 -1.255 RESID 16 (L): CA 54.175 54.175 54.055 0.120 RESID 16 (L): CB 38.191 38.191 44.007 -5.816 RESID 17 (S): N 124.162 124.162 120.641 3.521 RESID 17 (S): HA 5.001 5.001 4.685 0.316 RESID 17 (S): C 169.036 169.036 174.605 -5.569 RESID 17 (S): CA 55.531 55.531 57.978 -2.447 RESID 17 (S): CB 63.316 63.316 64.151 -0.835 RESID 17 (S): H 9.441 9.441 9.263 0.178 RESID 18 (G): N 108.239 108.239 109.181 -0.942 RESID 18 (G): C 168.084 168.084 171.671 -3.587 RESID 18 (G): CA 41.868 41.868 45.514 -3.646 RESID 18 (G): H 7.359 7.359 7.464 -0.105 RESID 19 (V): N 112.833 112.833 115.825 -2.992 RESID 19 (V): HA 5.134 5.134 5.366 -0.232 RESID 19 (V): C 172.336 172.336 175.039 -2.703 RESID 19 (V): CA 57.390 57.390 59.853 -2.463 RESID 19 (V): CB 33.578 33.578 35.346 -1.768 RESID 19 (V): H 8.303 8.303 8.346 -0.043 RESID 20 (C): N 120.436 120.436 123.291 -2.855 RESID 20 (C): HA 4.884 4.884 4.848 0.036 RESID 20 (C): C 169.569 169.569 174.350 -4.781 RESID 20 (C): CA 51.297 51.297 57.657 -6.360 RESID 20 (C): CB 42.803 42.803 28.852 13.951 RESID 20 (C): H 9.245 9.245 9.162 0.083 RESID 21 (E): N 128.078 128.078 126.610 1.468 RESID 21 (E): HA 5.183 5.183 4.961 0.222 RESID 21 (E): C 172.311 172.311 175.555 -3.244 RESID 21 (E): CA 52.216 52.216 56.146 -3.930 RESID 21 (E): CB 25.376 25.376 30.124 -4.748 RESID 21 (E): H 8.981 8.981 8.647 0.334 RESID 22 (I): N 127.676 127.676 128.089 -0.413 RESID 22 (I): HA 4.245 4.245 4.486 -0.241 RESID 22 (I): C 173.339 173.339 175.911 -2.572 RESID 22 (I): CA 58.037 58.037 60.775 -2.738 RESID 22 (I): CB 38.309 38.309 40.730 -2.421 RESID 22 (I): H 8.884 8.884 9.156 -0.272 RESID 23 (S): N 123.963 123.963 121.574 2.389 RESID 23 (S): HA 4.016 4.016 4.111 -0.095 RESID 23 (S): C 172.285 172.285 175.521 -3.236 RESID 23 (S): CA 56.097 56.097 59.368 -3.271 RESID 23 (S): CB 59.837 59.837 61.311 -1.474 RESID 23 (S): H 9.442 9.442 9.319 0.123 RESID 24 (G): N 104.009 104.009 108.816 -4.807 RESID 24 (G): C 170.889 170.889 172.917 -2.028 RESID 24 (G): CA 42.608 42.608 44.813 -2.205 RESID 24 (G): H 8.570 8.570 9.185 -0.615 RESID 25 (R): N 120.867 120.867 120.294 0.573 RESID 25 (R): HA 4.513 4.513 4.662 -0.149 RESID 25 (R): C 170.369 170.369 174.131 -3.762 RESID 25 (R): CA 51.617 51.617 54.661 -3.044 RESID 25 (R): CB 30.201 30.201 32.590 -2.389 RESID 25 (R): H 7.822 7.822 8.031 -0.209 RESID 26 (L): N 123.477 123.477 127.604 -4.127 RESID 26 (L): HA 4.565 4.565 4.549 0.016 RESID 26 (L): C 173.212 173.212 175.120 -1.908 RESID 26 (L): CA 51.739 51.739 53.604 -1.865 RESID 26 (L): CB 40.261 40.261 42.793 -2.532 RESID 26 (L): H 8.091 8.091 8.678 -0.587 RESID 27 (Y): N 124.804 124.804 126.808 -2.004 RESID 27 (Y): HA 4.460 4.460 5.072 -0.612 RESID 27 (Y): C 172.476 172.476 175.463 -2.987 RESID 27 (Y): CA 54.890 54.890 57.038 -2.148 RESID 27 (Y): CB 37.029 37.029 39.116 -2.087 RESID 27 (Y): H 9.031 9.031 9.001 0.030 RESID 28 (R): N 123.114 123.114 122.984 0.130 RESID 28 (R): HA 4.383 4.383 5.040 -0.657 RESID 28 (R): C 171.981 171.981 175.179 -3.198 RESID 28 (R): CA 53.833 53.833 55.263 -1.430 RESID 28 (R): CB 28.603 28.603 32.858 -4.255 RESID 28 (R): H 9.196 9.196 9.357 -0.161 RESID 29 (L): N 120.619 120.619 121.058 -0.439 RESID 29 (L): HA 4.982 4.982 5.387 -0.405 RESID 29 (L): C 172.425 172.425 175.836 -3.411 RESID 29 (L): CA 50.185 50.185 53.093 -2.908 RESID 29 (L): CB 37.792 37.792 44.711 -6.919 RESID 29 (L): H 8.329 8.329 8.855 -0.526 RESID 30 (C): N 125.083 125.083 117.749 7.334 RESID 30 (C): HA 5.287 5.287 5.019 0.268 RESID 30 (C): C 172.146 172.146 172.654 -0.508 RESID 30 (C): CA 50.276 50.276 56.181 -5.905 RESID 30 (C): CB 39.605 39.605 29.345 10.260 RESID 30 (C): H 8.786 8.786 8.234 0.552 RESID 31 (C): N 120.846 120.846 122.586 -1.740 RESID 31 (C): HA 5.666 5.666 4.960 0.706 RESID 31 (C): C 171.511 171.511 173.200 -1.689 RESID 31 (C): CA 53.018 53.018 58.334 -5.316 RESID 31 (C): CB 46.072 46.072 30.570 15.502 RESID 31 (C): H 8.954 8.954 8.470 0.484 N HA C CA CB H RESID 3 (C): -4.075 0.264 -5.503 -4.731 16.519 -0.710 RESID 4 (Y): -0.182 -0.104 -1.184 -2.584 0.593 0.335 RESID 5 (C): -3.632 -0.044 -3.290 -4.258 14.839 0.348 RESID 6 (R): -2.472 0.112 -3.712 -3.184 -1.552 0.393 RESID 7 (T): 0.325 -0.152 -1.473 -3.111 -2.901 0.047 RESID 8 (G): 3.422 ----- -3.178 -2.436 ----- 0.020 RESID 9 (R): -1.043 -0.469 0.466 -2.441 -3.778 -0.132 RESID 10 (C): 3.480 -0.405 -2.863 -6.391 2.401 0.492 RESID 11 (A): ----- 0.169 ----- -4.869 -2.459 ----- RESID 12 (T): ----- ----- ----- ----- -1.009 ----- RESID 13 (R): ----- -0.120 ----- -1.773 -5.225 ----- RESID 15 (S): ----- 0.029 ----- ----- -1.497 ----- RESID 16 (L): ----- -0.522 -1.255 0.120 -5.816 ----- RESID 17 (S): 3.521 0.316 -5.569 -2.447 -0.835 0.178 RESID 18 (G): -0.942 ----- -3.587 -3.646 ----- -0.105 RESID 19 (V): -2.992 -0.232 -2.703 -2.463 -1.768 -0.043 RESID 20 (C): -2.855 0.036 -4.781 -6.360 13.951 0.083 RESID 21 (E): 1.468 0.222 -3.244 -3.930 -4.748 0.334 RESID 22 (I): -0.413 -0.241 -2.572 -2.738 -2.421 -0.272 RESID 23 (S): 2.389 -0.095 -3.236 -3.271 -1.474 0.123 RESID 24 (G): -4.807 ----- -2.028 -2.205 ----- -0.615 RESID 25 (R): 0.573 -0.149 -3.762 -3.044 -2.389 -0.209 RESID 26 (L): -4.127 0.016 -1.908 -1.865 -2.532 -0.587 RESID 27 (Y): -2.004 -0.612 -2.987 -2.148 -2.087 0.030 RESID 28 (R): 0.130 -0.657 -3.198 -1.430 -4.255 -0.161 RESID 29 (L): -0.439 -0.405 -3.411 -2.908 -6.919 -0.526 RESID 30 (C): 7.334 0.268 -0.508 -5.905 10.260 0.552 RESID 31 (C): -1.740 0.706 -1.689 -5.316 15.502 0.484 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 24 Average Difference: 0.602 +/- 3.100 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 31 Average Difference: 0.053 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 3.124 ppm Count: 25 Average Difference: 2.801 +/- 1.414 ppm DATA CS_STAT_INFO CA RMS: 3.574 ppm Count: 27 Average Difference: 3.225 +/- 1.570 ppm DATA CS_STAT_INFO CB RMS: 6.941 ppm Count: 26 Average Difference: -0.748 +/- 7.037 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 24 Average Difference: 0.007 +/- 0.365 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 116.387 -0.801 RESID 2 (T): HA 4.571 4.571 4.764 -0.193 RESID 2 (T): C 170.749 170.749 173.184 -2.435 RESID 2 (T): CA 59.977 59.977 62.369 -2.392 RESID 2 (T): CB 68.060 68.060 69.227 -1.167 RESID 2 (T): H 8.365 8.365 8.702 -0.337 RESID 3 (C): N 122.021 122.021 124.710 -2.689 RESID 3 (C): HA 5.529 5.529 4.770 0.759 RESID 3 (C): C 168.490 168.490 173.751 -5.261 RESID 3 (C): CA 52.424 52.424 57.656 -5.232 RESID 3 (C): CB 47.514 47.514 30.783 16.731 RESID 3 (C): H 8.279 8.279 8.865 -0.586 RESID 4 (Y): N 117.786 117.786 118.199 -0.413 RESID 4 (Y): HA 4.736 4.736 4.842 -0.106 RESID 4 (Y): C 172.133 172.133 173.545 -1.412 RESID 4 (Y): CA 53.772 53.772 56.292 -2.520 RESID 4 (Y): CB 39.602 39.602 39.082 0.520 RESID 4 (Y): H 8.632 8.632 8.274 0.358 RESID 5 (C): N 118.451 118.451 122.450 -3.999 RESID 5 (C): HA 5.397 5.397 5.244 0.153 RESID 5 (C): C 171.739 171.739 175.228 -3.489 RESID 5 (C): CA 53.833 53.833 57.799 -3.966 RESID 5 (C): CB 41.545 41.545 26.162 15.383 RESID 5 (C): H 8.902 8.902 8.583 0.319 RESID 6 (R): N 123.236 123.236 124.749 -1.513 RESID 6 (R): HA 5.018 5.018 5.009 0.009 RESID 6 (R): C 172.945 172.945 176.716 -3.771 RESID 6 (R): CA 51.799 51.799 54.670 -2.871 RESID 6 (R): CB 30.528 30.528 32.688 -2.160 RESID 6 (R): H 9.615 9.615 9.098 0.517 RESID 7 (T): N 113.052 113.052 112.663 0.389 RESID 7 (T): HA 4.349 4.349 4.795 -0.446 RESID 7 (T): C 173.351 173.351 174.343 -0.992 RESID 7 (T): CA 59.780 59.780 61.258 -1.478 RESID 7 (T): CB 66.445 66.445 69.242 -2.796 RESID 7 (T): H 8.713 8.713 8.541 0.172 RESID 8 (G): N 111.886 111.886 109.206 2.680 RESID 8 (G): C 169.531 169.531 172.918 -3.387 RESID 8 (G): CA 41.730 41.730 43.870 -2.140 RESID 8 (G): H 7.884 7.884 7.514 0.370 RESID 9 (R): N 117.348 117.348 117.464 -0.116 RESID 9 (R): HA 4.137 4.137 4.678 -0.540 RESID 9 (R): C 174.633 174.633 175.014 -0.381 RESID 9 (R): CA 53.246 53.246 55.858 -2.611 RESID 9 (R): CB 28.531 28.531 31.757 -3.226 RESID 9 (R): H 8.031 8.031 8.629 -0.598 RESID 10 (C): N 117.348 117.348 115.395 1.953 RESID 10 (C): HA 4.714 4.714 4.821 -0.107 RESID 10 (C): C 172.334 172.334 175.339 -3.005 RESID 10 (C): CA 50.246 50.246 55.249 -5.003 RESID 10 (C): CB 33.460 33.460 30.189 3.271 RESID 10 (C): H 8.583 8.583 8.683 -0.100 RESID 11 (A): HA 4.296 4.296 4.337 -0.041 RESID 11 (A): CA 49.629 49.629 53.967 -4.338 RESID 11 (A): CB 16.647 16.647 17.447 -0.800 RESID 12 (T): CB 67.089 67.089 69.238 -2.149 RESID 13 (R): HA 4.073 4.073 3.927 0.146 RESID 13 (R): CA 55.450 55.450 58.707 -3.257 RESID 13 (R): CB 25.699 25.699 28.533 -2.834 RESID 15 (S): HA 4.692 4.692 4.319 0.373 RESID 15 (S): CB 62.241 62.241 63.391 -1.150 RESID 16 (L): HA 4.760 4.760 4.488 0.272 RESID 16 (L): C 175.052 175.052 176.745 -1.693 RESID 16 (L): CA 54.175 54.175 55.272 -1.097 RESID 16 (L): CB 38.191 38.191 42.297 -4.106 RESID 17 (S): N 124.162 124.162 121.186 2.976 RESID 17 (S): HA 5.001 5.001 4.666 0.335 RESID 17 (S): C 169.036 169.036 174.554 -5.518 RESID 17 (S): CA 55.531 55.531 58.047 -2.516 RESID 17 (S): CB 63.316 63.316 65.172 -1.856 RESID 17 (S): H 9.441 9.441 9.214 0.227 RESID 18 (G): N 108.239 108.239 110.616 -2.377 RESID 18 (G): C 168.084 168.084 171.771 -3.687 RESID 18 (G): CA 41.868 41.868 45.824 -3.956 RESID 18 (G): H 7.359 7.359 7.487 -0.128 RESID 19 (V): N 112.833 112.833 116.381 -3.548 RESID 19 (V): HA 5.134 5.134 5.444 -0.310 RESID 19 (V): C 172.336 172.336 174.778 -2.442 RESID 19 (V): CA 57.390 57.390 59.372 -1.982 RESID 19 (V): CB 33.578 33.578 35.454 -1.876 RESID 19 (V): H 8.303 8.303 8.396 -0.093 RESID 20 (C): N 120.436 120.436 121.066 -0.630 RESID 20 (C): HA 4.884 4.884 4.912 -0.028 RESID 20 (C): C 169.569 169.569 174.209 -4.640 RESID 20 (C): CA 51.297 51.297 57.630 -6.333 RESID 20 (C): CB 42.803 42.803 29.436 13.367 RESID 20 (C): H 9.245 9.245 9.142 0.103 RESID 21 (E): N 128.078 128.078 126.230 1.848 RESID 21 (E): HA 5.183 5.183 4.974 0.209 RESID 21 (E): C 172.311 172.311 175.653 -3.342 RESID 21 (E): CA 52.216 52.216 56.211 -3.995 RESID 21 (E): CB 25.376 25.376 30.187 -4.811 RESID 21 (E): H 8.981 8.981 8.697 0.284 RESID 22 (I): N 127.676 127.676 128.572 -0.896 RESID 22 (I): HA 4.245 4.245 4.526 -0.281 RESID 22 (I): C 173.339 173.339 176.010 -2.671 RESID 22 (I): CA 58.037 58.037 60.729 -2.692 RESID 22 (I): CB 38.309 38.309 40.434 -2.125 RESID 22 (I): H 8.884 8.884 9.256 -0.372 RESID 23 (S): N 123.963 123.963 123.681 0.282 RESID 23 (S): HA 4.016 4.016 4.154 -0.138 RESID 23 (S): C 172.285 172.285 175.064 -2.779 RESID 23 (S): CA 56.097 56.097 59.254 -3.157 RESID 23 (S): CB 59.837 59.837 61.884 -2.047 RESID 23 (S): H 9.442 9.442 9.358 0.084 RESID 24 (G): N 104.009 104.009 107.279 -3.270 RESID 24 (G): C 170.889 170.889 173.265 -2.376 RESID 24 (G): CA 42.608 42.608 44.792 -2.184 RESID 24 (G): H 8.570 8.570 8.322 0.248 RESID 25 (R): N 120.867 120.867 120.455 0.412 RESID 25 (R): HA 4.513 4.513 4.607 -0.094 RESID 25 (R): C 170.369 170.369 174.316 -3.947 RESID 25 (R): CA 51.617 51.617 54.798 -3.181 RESID 25 (R): CB 30.201 30.201 32.282 -2.081 RESID 25 (R): H 7.822 7.822 7.914 -0.092 RESID 26 (L): N 123.477 123.477 125.508 -2.031 RESID 26 (L): HA 4.565 4.565 4.337 0.228 RESID 26 (L): C 173.212 173.212 175.325 -2.113 RESID 26 (L): CA 51.739 51.739 53.976 -2.237 RESID 26 (L): CB 40.261 40.261 42.821 -2.560 RESID 26 (L): H 8.091 8.091 8.568 -0.477 RESID 27 (Y): N 124.804 124.804 123.720 1.084 RESID 27 (Y): HA 4.460 4.460 5.408 -0.948 RESID 27 (Y): C 172.476 172.476 175.153 -2.677 RESID 27 (Y): CA 54.890 54.890 56.432 -1.542 RESID 27 (Y): CB 37.029 37.029 40.274 -3.245 RESID 27 (Y): H 9.031 9.031 8.789 0.242 RESID 28 (R): N 123.114 123.114 122.839 0.275 RESID 28 (R): HA 4.383 4.383 5.013 -0.630 RESID 28 (R): C 171.981 171.981 175.042 -3.061 RESID 28 (R): CA 53.833 53.833 54.827 -0.994 RESID 28 (R): CB 28.603 28.603 33.317 -4.714 RESID 28 (R): H 9.196 9.196 9.409 -0.212 RESID 29 (L): N 120.619 120.619 123.882 -3.263 RESID 29 (L): HA 4.982 4.982 5.376 -0.394 RESID 29 (L): C 172.425 172.425 175.550 -3.125 RESID 29 (L): CA 50.185 50.185 53.202 -3.017 RESID 29 (L): CB 37.792 37.792 42.932 -5.140 RESID 29 (L): H 8.329 8.329 9.024 -0.695 RESID 30 (C): N 125.083 125.083 119.385 5.698 RESID 30 (C): HA 5.287 5.287 5.346 -0.059 RESID 30 (C): C 172.146 172.146 174.103 -1.957 RESID 30 (C): CA 50.276 50.276 55.676 -5.400 RESID 30 (C): CB 39.605 39.605 27.417 12.188 RESID 30 (C): H 8.786 8.786 8.020 0.766 RESID 31 (C): N 120.846 120.846 125.509 -4.663 RESID 31 (C): HA 5.666 5.666 5.036 0.630 RESID 31 (C): C 171.511 171.511 173.963 -2.452 RESID 31 (C): CA 53.018 53.018 57.374 -4.356 RESID 31 (C): CB 46.072 46.072 30.716 15.355 RESID 31 (C): H 8.954 8.954 8.382 0.572 N HA C CA CB H RESID 3 (C): -2.689 0.759 -5.261 -5.232 16.731 -0.586 RESID 4 (Y): -0.413 -0.106 -1.412 -2.520 0.520 0.358 RESID 5 (C): -3.999 0.153 -3.489 -3.966 15.383 0.319 RESID 6 (R): -1.513 0.009 -3.771 -2.871 -2.160 0.517 RESID 7 (T): 0.389 -0.446 -0.992 -1.478 -2.796 0.172 RESID 8 (G): 2.680 ----- -3.387 -2.140 ----- 0.370 RESID 9 (R): -0.116 -0.540 -0.381 -2.611 -3.226 -0.598 RESID 10 (C): 1.953 -0.107 -3.005 -5.003 3.271 -0.100 RESID 11 (A): ----- -0.041 ----- -4.338 -0.800 ----- RESID 12 (T): ----- ----- ----- ----- -2.149 ----- RESID 13 (R): ----- 0.146 ----- -3.257 -2.834 ----- RESID 15 (S): ----- 0.373 ----- ----- -1.150 ----- RESID 16 (L): ----- 0.272 -1.693 -1.097 -4.106 ----- RESID 17 (S): 2.976 0.335 -5.518 -2.516 -1.856 0.227 RESID 18 (G): -2.377 ----- -3.687 -3.956 ----- -0.128 RESID 19 (V): -3.548 -0.310 -2.442 -1.982 -1.876 -0.093 RESID 20 (C): -0.630 -0.028 -4.640 -6.333 13.367 0.103 RESID 21 (E): 1.848 0.209 -3.342 -3.995 -4.811 0.284 RESID 22 (I): -0.896 -0.281 -2.671 -2.692 -2.125 -0.372 RESID 23 (S): 0.282 -0.138 -2.779 -3.157 -2.047 0.084 RESID 24 (G): -3.270 ----- -2.376 -2.184 ----- 0.248 RESID 25 (R): 0.412 -0.094 -3.947 -3.181 -2.081 -0.092 RESID 26 (L): -2.031 0.228 -2.113 -2.237 -2.560 -0.477 RESID 27 (Y): 1.084 -0.948 -2.677 -1.542 -3.245 0.242 RESID 28 (R): 0.275 -0.630 -3.061 -0.994 -4.714 -0.212 RESID 29 (L): -3.263 -0.394 -3.125 -3.017 -5.140 -0.695 RESID 30 (C): 5.698 -0.059 -1.957 -5.400 12.188 0.766 RESID 31 (C): -4.663 0.630 -2.452 -4.356 15.355 0.572 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 24 Average Difference: 0.525 +/- 2.500 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 31 Average Difference: 0.027 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 3.136 ppm Count: 25 Average Difference: 2.905 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 3.401 ppm Count: 27 Average Difference: 3.128 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 6.948 ppm Count: 26 Average Difference: -0.999 +/- 7.012 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 24 Average Difference: -0.024 +/- 0.395 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 120.669 -5.083 RESID 2 (T): HA 4.571 4.571 4.750 -0.179 RESID 2 (T): C 170.749 170.749 173.582 -2.833 RESID 2 (T): CA 59.977 59.977 62.087 -2.110 RESID 2 (T): CB 68.060 68.060 68.624 -0.564 RESID 2 (T): H 8.365 8.365 8.424 -0.059 RESID 3 (C): N 122.021 122.021 125.733 -3.712 RESID 3 (C): HA 5.529 5.529 5.308 0.221 RESID 3 (C): C 168.490 168.490 173.883 -5.393 RESID 3 (C): CA 52.424 52.424 57.268 -4.844 RESID 3 (C): CB 47.514 47.514 31.030 16.484 RESID 3 (C): H 8.279 8.279 8.951 -0.672 RESID 4 (Y): N 117.786 117.786 118.314 -0.528 RESID 4 (Y): HA 4.736 4.736 4.871 -0.135 RESID 4 (Y): C 172.133 172.133 173.284 -1.151 RESID 4 (Y): CA 53.772 53.772 56.254 -2.482 RESID 4 (Y): CB 39.602 39.602 39.227 0.375 RESID 4 (Y): H 8.632 8.632 8.435 0.197 RESID 5 (C): N 118.451 118.451 122.036 -3.585 RESID 5 (C): HA 5.397 5.397 5.307 0.090 RESID 5 (C): C 171.739 171.739 174.700 -2.961 RESID 5 (C): CA 53.833 53.833 58.234 -4.401 RESID 5 (C): CB 41.545 41.545 26.606 14.939 RESID 5 (C): H 8.902 8.902 8.619 0.283 RESID 6 (R): N 123.236 123.236 124.708 -1.472 RESID 6 (R): HA 5.018 5.018 4.931 0.087 RESID 6 (R): C 172.945 172.945 176.427 -3.482 RESID 6 (R): CA 51.799 51.799 54.495 -2.696 RESID 6 (R): CB 30.528 30.528 31.808 -1.280 RESID 6 (R): H 9.615 9.615 9.180 0.435 RESID 7 (T): N 113.052 113.052 113.665 -0.613 RESID 7 (T): HA 4.349 4.349 4.817 -0.468 RESID 7 (T): C 173.351 173.351 174.867 -1.516 RESID 7 (T): CA 59.780 59.780 61.797 -2.017 RESID 7 (T): CB 66.445 66.445 69.115 -2.670 RESID 7 (T): H 8.713 8.713 8.651 0.062 RESID 8 (G): N 111.886 111.886 109.241 2.645 RESID 8 (G): C 169.531 169.531 172.576 -3.045 RESID 8 (G): CA 41.730 41.730 44.241 -2.511 RESID 8 (G): H 7.884 7.884 8.003 -0.119 RESID 9 (R): N 117.348 117.348 118.322 -0.974 RESID 9 (R): HA 4.137 4.137 4.624 -0.487 RESID 9 (R): C 174.633 174.633 173.951 0.682 RESID 9 (R): CA 53.246 53.246 55.329 -2.083 RESID 9 (R): CB 28.531 28.531 32.338 -3.807 RESID 9 (R): H 8.031 8.031 8.112 -0.081 RESID 10 (C): N 117.348 117.348 112.239 5.109 RESID 10 (C): HA 4.714 4.714 4.951 -0.237 RESID 10 (C): C 172.334 172.334 174.392 -2.058 RESID 10 (C): CA 50.246 50.246 56.924 -6.678 RESID 10 (C): CB 33.460 33.460 31.146 2.314 RESID 10 (C): H 8.583 8.583 8.109 0.474 RESID 11 (A): HA 4.296 4.296 4.349 -0.053 RESID 11 (A): CA 49.629 49.629 53.391 -3.762 RESID 11 (A): CB 16.647 16.647 17.266 -0.619 RESID 12 (T): CB 67.089 67.089 69.040 -1.951 RESID 13 (R): HA 4.073 4.073 3.892 0.181 RESID 13 (R): CA 55.450 55.450 58.654 -3.204 RESID 13 (R): CB 25.699 25.699 28.461 -2.762 RESID 15 (S): HA 4.692 4.692 4.595 0.097 RESID 15 (S): CB 62.241 62.241 64.399 -2.158 RESID 16 (L): HA 4.760 4.760 4.968 -0.208 RESID 16 (L): C 175.052 175.052 175.208 -0.156 RESID 16 (L): CA 54.175 54.175 54.132 0.043 RESID 16 (L): CB 38.191 38.191 44.799 -6.608 RESID 17 (S): N 124.162 124.162 120.983 3.179 RESID 17 (S): HA 5.001 5.001 4.726 0.275 RESID 17 (S): C 169.036 169.036 174.187 -5.151 RESID 17 (S): CA 55.531 55.531 58.551 -3.020 RESID 17 (S): CB 63.316 63.316 64.560 -1.244 RESID 17 (S): H 9.441 9.441 9.303 0.138 RESID 18 (G): N 108.239 108.239 109.579 -1.340 RESID 18 (G): C 168.084 168.084 171.817 -3.733 RESID 18 (G): CA 41.868 41.868 45.744 -3.876 RESID 18 (G): H 7.359 7.359 7.525 -0.166 RESID 19 (V): N 112.833 112.833 115.108 -2.275 RESID 19 (V): HA 5.134 5.134 5.440 -0.306 RESID 19 (V): C 172.336 172.336 174.770 -2.434 RESID 19 (V): CA 57.390 57.390 58.748 -1.358 RESID 19 (V): CB 33.578 33.578 35.140 -1.562 RESID 19 (V): H 8.303 8.303 8.379 -0.076 RESID 20 (C): N 120.436 120.436 120.186 0.250 RESID 20 (C): HA 4.884 4.884 4.922 -0.038 RESID 20 (C): C 169.569 169.569 173.658 -4.089 RESID 20 (C): CA 51.297 51.297 57.717 -6.420 RESID 20 (C): CB 42.803 42.803 29.688 13.115 RESID 20 (C): H 9.245 9.245 9.280 -0.035 RESID 21 (E): N 128.078 128.078 125.845 2.233 RESID 21 (E): HA 5.183 5.183 4.834 0.349 RESID 21 (E): C 172.311 172.311 175.783 -3.472 RESID 21 (E): CA 52.216 52.216 56.310 -4.094 RESID 21 (E): CB 25.376 25.376 30.146 -4.770 RESID 21 (E): H 8.981 8.981 8.699 0.282 RESID 22 (I): N 127.676 127.676 128.575 -0.899 RESID 22 (I): HA 4.245 4.245 4.544 -0.299 RESID 22 (I): C 173.339 173.339 176.300 -2.961 RESID 22 (I): CA 58.037 58.037 60.729 -2.692 RESID 22 (I): CB 38.309 38.309 40.072 -1.763 RESID 22 (I): H 8.884 8.884 9.070 -0.186 RESID 23 (S): N 123.963 123.963 122.442 1.521 RESID 23 (S): HA 4.016 4.016 4.197 -0.181 RESID 23 (S): C 172.285 172.285 174.929 -2.644 RESID 23 (S): CA 56.097 56.097 59.488 -3.391 RESID 23 (S): CB 59.837 59.837 61.480 -1.643 RESID 23 (S): H 9.442 9.442 9.355 0.087 RESID 24 (G): N 104.009 104.009 107.146 -3.137 RESID 24 (G): C 170.889 170.889 174.093 -3.204 RESID 24 (G): CA 42.608 42.608 44.974 -2.366 RESID 24 (G): H 8.570 8.570 8.482 0.088 RESID 25 (R): N 120.867 120.867 121.651 -0.784 RESID 25 (R): HA 4.513 4.513 4.527 -0.014 RESID 25 (R): C 170.369 170.369 174.532 -4.163 RESID 25 (R): CA 51.617 51.617 55.311 -3.694 RESID 25 (R): CB 30.201 30.201 31.541 -1.340 RESID 25 (R): H 7.822 7.822 7.873 -0.051 RESID 26 (L): N 123.477 123.477 126.730 -3.253 RESID 26 (L): HA 4.565 4.565 4.441 0.124 RESID 26 (L): C 173.212 173.212 174.901 -1.689 RESID 26 (L): CA 51.739 51.739 53.563 -1.824 RESID 26 (L): CB 40.261 40.261 42.701 -2.440 RESID 26 (L): H 8.091 8.091 8.549 -0.458 RESID 27 (Y): N 124.804 124.804 127.084 -2.280 RESID 27 (Y): HA 4.460 4.460 4.799 -0.339 RESID 27 (Y): C 172.476 172.476 175.008 -2.532 RESID 27 (Y): CA 54.890 54.890 57.149 -2.259 RESID 27 (Y): CB 37.029 37.029 38.687 -1.658 RESID 27 (Y): H 9.031 9.031 9.113 -0.082 RESID 28 (R): N 123.114 123.114 123.582 -0.468 RESID 28 (R): HA 4.383 4.383 4.837 -0.454 RESID 28 (R): C 171.981 171.981 175.271 -3.290 RESID 28 (R): CA 53.833 53.833 55.447 -1.614 RESID 28 (R): CB 28.603 28.603 32.151 -3.548 RESID 28 (R): H 9.196 9.196 9.211 -0.015 RESID 29 (L): N 120.619 120.619 124.369 -3.750 RESID 29 (L): HA 4.982 4.982 5.312 -0.330 RESID 29 (L): C 172.425 172.425 175.740 -3.315 RESID 29 (L): CA 50.185 50.185 53.287 -3.102 RESID 29 (L): CB 37.792 37.792 42.934 -5.142 RESID 29 (L): H 8.329 8.329 9.121 -0.792 RESID 30 (C): N 125.083 125.083 118.895 6.188 RESID 30 (C): HA 5.287 5.287 4.922 0.365 RESID 30 (C): C 172.146 172.146 173.349 -1.203 RESID 30 (C): CA 50.276 50.276 56.044 -5.769 RESID 30 (C): CB 39.605 39.605 27.997 11.608 RESID 30 (C): H 8.786 8.786 8.170 0.616 RESID 31 (C): N 120.846 120.846 123.575 -2.729 RESID 31 (C): HA 5.666 5.666 5.253 0.413 RESID 31 (C): C 171.511 171.511 173.618 -2.107 RESID 31 (C): CA 53.018 53.018 58.009 -4.991 RESID 31 (C): CB 46.072 46.072 30.154 15.918 RESID 31 (C): H 8.954 8.954 8.721 0.233 N HA C CA CB H RESID 3 (C): -3.712 0.221 -5.393 -4.844 16.484 -0.672 RESID 4 (Y): -0.528 -0.135 -1.151 -2.482 0.375 0.197 RESID 5 (C): -3.585 0.090 -2.961 -4.401 14.939 0.283 RESID 6 (R): -1.472 0.087 -3.482 -2.696 -1.280 0.435 RESID 7 (T): -0.613 -0.468 -1.516 -2.017 -2.670 0.062 RESID 8 (G): 2.645 ----- -3.045 -2.511 ----- -0.119 RESID 9 (R): -0.974 -0.487 0.682 -2.083 -3.807 -0.081 RESID 10 (C): 5.109 -0.237 -2.058 -6.678 2.314 0.474 RESID 11 (A): ----- -0.053 ----- -3.762 -0.619 ----- RESID 12 (T): ----- ----- ----- ----- -1.951 ----- RESID 13 (R): ----- 0.181 ----- -3.204 -2.762 ----- RESID 15 (S): ----- 0.097 ----- ----- -2.158 ----- RESID 16 (L): ----- -0.208 -0.156 0.043 -6.608 ----- RESID 17 (S): 3.179 0.275 -5.151 -3.020 -1.244 0.138 RESID 18 (G): -1.340 ----- -3.733 -3.876 ----- -0.166 RESID 19 (V): -2.275 -0.306 -2.434 -1.358 -1.562 -0.076 RESID 20 (C): 0.250 -0.038 -4.089 -6.420 13.115 -0.035 RESID 21 (E): 2.233 0.349 -3.472 -4.094 -4.770 0.282 RESID 22 (I): -0.899 -0.299 -2.961 -2.692 -1.763 -0.186 RESID 23 (S): 1.521 -0.181 -2.644 -3.391 -1.643 0.087 RESID 24 (G): -3.137 ----- -3.204 -2.366 ----- 0.088 RESID 25 (R): -0.784 -0.014 -4.163 -3.694 -1.340 -0.051 RESID 26 (L): -3.253 0.124 -1.689 -1.824 -2.440 -0.458 RESID 27 (Y): -2.280 -0.339 -2.532 -2.259 -1.658 -0.082 RESID 28 (R): -0.468 -0.454 -3.290 -1.614 -3.548 -0.015 RESID 29 (L): -3.750 -0.330 -3.315 -3.102 -5.142 -0.792 RESID 30 (C): 6.188 0.365 -1.203 -5.769 11.608 0.616 RESID 31 (C): -2.729 0.413 -2.107 -4.991 15.918 0.233 DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 24 Average Difference: 0.657 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 31 Average Difference: 0.038 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 3.040 ppm Count: 25 Average Difference: 2.716 +/- 1.395 ppm DATA CS_STAT_INFO CA RMS: 3.576 ppm Count: 27 Average Difference: 3.230 +/- 1.563 ppm DATA CS_STAT_INFO CB RMS: 6.868 ppm Count: 26 Average Difference: -1.047 +/- 6.922 ppm DATA CS_STAT_INFO HN RMS: 0.321 ppm Count: 24 Average Difference: -0.004 +/- 0.328 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 120.311 -4.725 RESID 2 (T): HA 4.571 4.571 4.694 -0.123 RESID 2 (T): C 170.749 170.749 173.659 -2.910 RESID 2 (T): CA 59.977 59.977 61.850 -1.873 RESID 2 (T): CB 68.060 68.060 68.876 -0.816 RESID 2 (T): H 8.365 8.365 8.516 -0.151 RESID 3 (C): N 122.021 122.021 126.231 -4.210 RESID 3 (C): HA 5.529 5.529 5.184 0.345 RESID 3 (C): C 168.490 168.490 174.081 -5.591 RESID 3 (C): CA 52.424 52.424 57.329 -4.905 RESID 3 (C): CB 47.514 47.514 30.744 16.770 RESID 3 (C): H 8.279 8.279 8.970 -0.691 RESID 4 (Y): N 117.786 117.786 118.530 -0.744 RESID 4 (Y): HA 4.736 4.736 4.860 -0.124 RESID 4 (Y): C 172.133 172.133 173.401 -1.268 RESID 4 (Y): CA 53.772 53.772 56.450 -2.678 RESID 4 (Y): CB 39.602 39.602 39.099 0.503 RESID 4 (Y): H 8.632 8.632 8.211 0.421 RESID 5 (C): N 118.451 118.451 122.176 -3.725 RESID 5 (C): HA 5.397 5.397 5.319 0.078 RESID 5 (C): C 171.739 171.739 175.131 -3.392 RESID 5 (C): CA 53.833 53.833 57.996 -4.163 RESID 5 (C): CB 41.545 41.545 26.639 14.906 RESID 5 (C): H 8.902 8.902 8.546 0.356 RESID 6 (R): N 123.236 123.236 126.023 -2.787 RESID 6 (R): HA 5.018 5.018 4.860 0.158 RESID 6 (R): C 172.945 172.945 176.611 -3.666 RESID 6 (R): CA 51.799 51.799 55.013 -3.214 RESID 6 (R): CB 30.528 30.528 31.909 -1.381 RESID 6 (R): H 9.615 9.615 9.264 0.351 RESID 7 (T): N 113.052 113.052 112.552 0.500 RESID 7 (T): HA 4.349 4.349 4.428 -0.079 RESID 7 (T): C 173.351 173.351 174.772 -1.421 RESID 7 (T): CA 59.780 59.780 62.374 -2.594 RESID 7 (T): CB 66.445 66.445 69.160 -2.715 RESID 7 (T): H 8.713 8.713 8.606 0.107 RESID 8 (G): N 111.886 111.886 108.917 2.969 RESID 8 (G): C 169.531 169.531 172.424 -2.893 RESID 8 (G): CA 41.730 41.730 44.773 -3.043 RESID 8 (G): H 7.884 7.884 7.882 0.002 RESID 9 (R): N 117.348 117.348 120.417 -3.069 RESID 9 (R): HA 4.137 4.137 4.675 -0.538 RESID 9 (R): C 174.633 174.633 174.937 -0.304 RESID 9 (R): CA 53.246 53.246 55.306 -2.059 RESID 9 (R): CB 28.531 28.531 31.916 -3.385 RESID 9 (R): H 8.031 8.031 8.136 -0.105 RESID 10 (C): N 117.348 117.348 117.474 -0.126 RESID 10 (C): HA 4.714 4.714 4.991 -0.277 RESID 10 (C): C 172.334 172.334 175.115 -2.781 RESID 10 (C): CA 50.246 50.246 55.933 -5.687 RESID 10 (C): CB 33.460 33.460 30.266 3.194 RESID 10 (C): H 8.583 8.583 8.402 0.181 RESID 11 (A): HA 4.296 4.296 4.173 0.123 RESID 11 (A): CA 49.629 49.629 54.447 -4.817 RESID 11 (A): CB 16.647 16.647 19.108 -2.461 RESID 12 (T): CB 67.089 67.089 68.782 -1.693 RESID 13 (R): HA 4.073 4.073 4.353 -0.280 RESID 13 (R): CA 55.450 55.450 55.763 -0.313 RESID 13 (R): CB 25.699 25.699 31.020 -5.322 RESID 15 (S): HA 4.692 4.692 4.419 0.273 RESID 15 (S): CB 62.241 62.241 62.835 -0.594 RESID 16 (L): HA 4.760 4.760 5.315 -0.555 RESID 16 (L): C 175.052 175.052 176.135 -1.083 RESID 16 (L): CA 54.175 54.175 53.975 0.200 RESID 16 (L): CB 38.191 38.191 44.342 -6.151 RESID 17 (S): N 124.162 124.162 121.045 3.117 RESID 17 (S): HA 5.001 5.001 4.701 0.300 RESID 17 (S): C 169.036 169.036 174.963 -5.927 RESID 17 (S): CA 55.531 55.531 58.277 -2.746 RESID 17 (S): CB 63.316 63.316 64.281 -0.965 RESID 17 (S): H 9.441 9.441 9.209 0.232 RESID 18 (G): N 108.239 108.239 109.587 -1.348 RESID 18 (G): C 168.084 168.084 171.843 -3.759 RESID 18 (G): CA 41.868 41.868 45.384 -3.516 RESID 18 (G): H 7.359 7.359 7.475 -0.116 RESID 19 (V): N 112.833 112.833 115.164 -2.331 RESID 19 (V): HA 5.134 5.134 5.442 -0.308 RESID 19 (V): C 172.336 172.336 174.721 -2.385 RESID 19 (V): CA 57.390 57.390 58.535 -1.145 RESID 19 (V): CB 33.578 33.578 35.232 -1.654 RESID 19 (V): H 8.303 8.303 8.334 -0.031 RESID 20 (C): N 120.436 120.436 120.113 0.323 RESID 20 (C): HA 4.884 4.884 4.936 -0.052 RESID 20 (C): C 169.569 169.569 173.647 -4.078 RESID 20 (C): CA 51.297 51.297 57.712 -6.415 RESID 20 (C): CB 42.803 42.803 29.766 13.037 RESID 20 (C): H 9.245 9.245 9.380 -0.135 RESID 21 (E): N 128.078 128.078 125.472 2.606 RESID 21 (E): HA 5.183 5.183 4.923 0.260 RESID 21 (E): C 172.311 172.311 175.773 -3.462 RESID 21 (E): CA 52.216 52.216 56.144 -3.928 RESID 21 (E): CB 25.376 25.376 30.375 -5.000 RESID 21 (E): H 8.981 8.981 8.709 0.272 RESID 22 (I): N 127.676 127.676 128.196 -0.520 RESID 22 (I): HA 4.245 4.245 4.486 -0.241 RESID 22 (I): C 173.339 173.339 176.125 -2.786 RESID 22 (I): CA 58.037 58.037 60.760 -2.723 RESID 22 (I): CB 38.309 38.309 39.894 -1.585 RESID 22 (I): H 8.884 8.884 9.020 -0.136 RESID 23 (S): N 123.963 123.963 123.377 0.586 RESID 23 (S): HA 4.016 4.016 4.138 -0.122 RESID 23 (S): C 172.285 172.285 175.006 -2.721 RESID 23 (S): CA 56.097 56.097 59.461 -3.364 RESID 23 (S): CB 59.837 59.837 61.945 -2.108 RESID 23 (S): H 9.442 9.442 9.407 0.035 RESID 24 (G): N 104.009 104.009 107.172 -3.163 RESID 24 (G): C 170.889 170.889 173.416 -2.527 RESID 24 (G): CA 42.608 42.608 44.734 -2.126 RESID 24 (G): H 8.570 8.570 8.202 0.368 RESID 25 (R): N 120.867 120.867 121.683 -0.816 RESID 25 (R): HA 4.513 4.513 4.579 -0.066 RESID 25 (R): C 170.369 170.369 174.406 -4.037 RESID 25 (R): CA 51.617 51.617 55.045 -3.428 RESID 25 (R): CB 30.201 30.201 31.739 -1.538 RESID 25 (R): H 7.822 7.822 7.934 -0.112 RESID 26 (L): N 123.477 123.477 126.721 -3.244 RESID 26 (L): HA 4.565 4.565 4.372 0.193 RESID 26 (L): C 173.212 173.212 175.038 -1.826 RESID 26 (L): CA 51.739 51.739 53.756 -2.017 RESID 26 (L): CB 40.261 40.261 42.509 -2.248 RESID 26 (L): H 8.091 8.091 8.540 -0.449 RESID 27 (Y): N 124.804 124.804 126.404 -1.600 RESID 27 (Y): HA 4.460 4.460 5.169 -0.709 RESID 27 (Y): C 172.476 172.476 175.485 -3.009 RESID 27 (Y): CA 54.890 54.890 57.142 -2.252 RESID 27 (Y): CB 37.029 37.029 39.669 -2.640 RESID 27 (Y): H 9.031 9.031 8.995 0.036 RESID 28 (R): N 123.114 123.114 122.489 0.625 RESID 28 (R): HA 4.383 4.383 5.178 -0.795 RESID 28 (R): C 171.981 171.981 175.029 -3.048 RESID 28 (R): CA 53.833 53.833 54.708 -0.875 RESID 28 (R): CB 28.603 28.603 33.551 -4.949 RESID 28 (R): H 9.196 9.196 9.381 -0.185 RESID 29 (L): N 120.619 120.619 120.922 -0.303 RESID 29 (L): HA 4.982 4.982 5.268 -0.285 RESID 29 (L): C 172.425 172.425 175.672 -3.247 RESID 29 (L): CA 50.185 50.185 53.157 -2.972 RESID 29 (L): CB 37.792 37.792 44.385 -6.593 RESID 29 (L): H 8.329 8.329 8.871 -0.542 RESID 30 (C): N 125.083 125.083 118.076 7.007 RESID 30 (C): HA 5.287 5.287 4.887 0.400 RESID 30 (C): C 172.146 172.146 172.655 -0.509 RESID 30 (C): CA 50.276 50.276 56.319 -6.043 RESID 30 (C): CB 39.605 39.605 29.320 10.285 RESID 30 (C): H 8.786 8.786 8.104 0.682 RESID 31 (C): N 120.846 120.846 122.535 -1.689 RESID 31 (C): HA 5.666 5.666 4.958 0.708 RESID 31 (C): C 171.511 171.511 173.525 -2.014 RESID 31 (C): CA 53.018 53.018 58.144 -5.126 RESID 31 (C): CB 46.072 46.072 30.639 15.433 RESID 31 (C): H 8.954 8.954 8.582 0.372 N HA C CA CB H RESID 3 (C): -4.210 0.345 -5.591 -4.905 16.770 -0.691 RESID 4 (Y): -0.744 -0.124 -1.268 -2.678 0.503 0.421 RESID 5 (C): -3.725 0.078 -3.392 -4.163 14.906 0.356 RESID 6 (R): -2.787 0.158 -3.666 -3.214 -1.381 0.351 RESID 7 (T): 0.500 -0.079 -1.421 -2.594 -2.715 0.107 RESID 8 (G): 2.969 ----- -2.893 -3.043 ----- 0.002 RESID 9 (R): -3.069 -0.538 -0.304 -2.059 -3.385 -0.105 RESID 10 (C): -0.126 -0.277 -2.781 -5.687 3.194 0.181 RESID 11 (A): ----- 0.123 ----- -4.817 -2.461 ----- RESID 12 (T): ----- ----- ----- ----- -1.693 ----- RESID 13 (R): ----- -0.280 ----- -0.313 -5.322 ----- RESID 15 (S): ----- 0.273 ----- ----- -0.594 ----- RESID 16 (L): ----- -0.555 -1.083 0.200 -6.151 ----- RESID 17 (S): 3.117 0.300 -5.927 -2.746 -0.965 0.232 RESID 18 (G): -1.348 ----- -3.759 -3.516 ----- -0.116 RESID 19 (V): -2.331 -0.308 -2.385 -1.145 -1.654 -0.031 RESID 20 (C): 0.323 -0.052 -4.078 -6.415 13.037 -0.135 RESID 21 (E): 2.606 0.260 -3.462 -3.928 -5.000 0.272 RESID 22 (I): -0.520 -0.241 -2.786 -2.723 -1.585 -0.136 RESID 23 (S): 0.586 -0.122 -2.721 -3.364 -2.108 0.035 RESID 24 (G): -3.163 ----- -2.527 -2.126 ----- 0.368 RESID 25 (R): -0.816 -0.066 -4.037 -3.428 -1.538 -0.112 RESID 26 (L): -3.244 0.193 -1.826 -2.017 -2.248 -0.449 RESID 27 (Y): -1.600 -0.709 -3.009 -2.252 -2.640 0.036 RESID 28 (R): 0.625 -0.795 -3.048 -0.875 -4.949 -0.185 RESID 29 (L): -0.303 -0.285 -3.247 -2.972 -6.593 -0.542 RESID 30 (C): 7.007 0.400 -0.509 -6.043 10.285 0.682 RESID 31 (C): -1.689 0.708 -2.014 -5.126 15.433 0.372 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 24 Average Difference: 0.694 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 31 Average Difference: 0.043 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 3.122 ppm Count: 25 Average Difference: 2.826 +/- 1.354 ppm DATA CS_STAT_INFO CA RMS: 3.510 ppm Count: 27 Average Difference: 3.105 +/- 1.669 ppm DATA CS_STAT_INFO CB RMS: 6.913 ppm Count: 26 Average Difference: -0.782 +/- 7.005 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 24 Average Difference: -0.032 +/- 0.324 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 120.821 -5.235 RESID 2 (T): HA 4.571 4.571 4.774 -0.203 RESID 2 (T): C 170.749 170.749 173.572 -2.823 RESID 2 (T): CA 59.977 59.977 62.032 -2.055 RESID 2 (T): CB 68.060 68.060 69.212 -1.152 RESID 2 (T): H 8.365 8.365 8.763 -0.398 RESID 3 (C): N 122.021 122.021 125.992 -3.971 RESID 3 (C): HA 5.529 5.529 5.184 0.345 RESID 3 (C): C 168.490 168.490 173.826 -5.336 RESID 3 (C): CA 52.424 52.424 57.324 -4.900 RESID 3 (C): CB 47.514 47.514 30.744 16.770 RESID 3 (C): H 8.279 8.279 9.045 -0.766 RESID 4 (Y): N 117.786 117.786 118.283 -0.497 RESID 4 (Y): HA 4.736 4.736 4.813 -0.077 RESID 4 (Y): C 172.133 172.133 173.446 -1.313 RESID 4 (Y): CA 53.772 53.772 56.602 -2.830 RESID 4 (Y): CB 39.602 39.602 38.966 0.636 RESID 4 (Y): H 8.632 8.632 8.251 0.381 RESID 5 (C): N 118.451 118.451 122.785 -4.334 RESID 5 (C): HA 5.397 5.397 5.301 0.096 RESID 5 (C): C 171.739 171.739 174.860 -3.121 RESID 5 (C): CA 53.833 53.833 57.847 -4.014 RESID 5 (C): CB 41.545 41.545 26.537 15.008 RESID 5 (C): H 8.902 8.902 8.757 0.145 RESID 6 (R): N 123.236 123.236 126.315 -3.079 RESID 6 (R): HA 5.018 5.018 5.060 -0.042 RESID 6 (R): C 172.945 172.945 176.371 -3.426 RESID 6 (R): CA 51.799 51.799 54.911 -3.112 RESID 6 (R): CB 30.528 30.528 32.532 -2.003 RESID 6 (R): H 9.615 9.615 9.067 0.548 RESID 7 (T): N 113.052 113.052 111.991 1.061 RESID 7 (T): HA 4.349 4.349 4.693 -0.344 RESID 7 (T): C 173.351 173.351 174.923 -1.572 RESID 7 (T): CA 59.780 59.780 62.489 -2.709 RESID 7 (T): CB 66.445 66.445 69.662 -3.217 RESID 7 (T): H 8.713 8.713 8.661 0.052 RESID 8 (G): N 111.886 111.886 109.597 2.289 RESID 8 (G): C 169.531 169.531 172.998 -3.467 RESID 8 (G): CA 41.730 41.730 43.852 -2.122 RESID 8 (G): H 7.884 7.884 7.976 -0.092 RESID 9 (R): N 117.348 117.348 118.176 -0.828 RESID 9 (R): HA 4.137 4.137 4.368 -0.231 RESID 9 (R): C 174.633 174.633 175.515 -0.882 RESID 9 (R): CA 53.246 53.246 55.615 -2.369 RESID 9 (R): CB 28.531 28.531 30.598 -2.067 RESID 9 (R): H 8.031 8.031 8.370 -0.339 RESID 10 (C): N 117.348 117.348 112.603 4.745 RESID 10 (C): HA 4.714 4.714 5.082 -0.368 RESID 10 (C): C 172.334 172.334 175.769 -3.435 RESID 10 (C): CA 50.246 50.246 56.642 -6.396 RESID 10 (C): CB 33.460 33.460 30.587 2.873 RESID 10 (C): H 8.583 8.583 8.254 0.329 RESID 11 (A): HA 4.296 4.296 4.046 0.250 RESID 11 (A): CA 49.629 49.629 54.977 -5.348 RESID 11 (A): CB 16.647 16.647 18.952 -2.305 RESID 12 (T): CB 67.089 67.089 68.417 -1.328 RESID 13 (R): HA 4.073 4.073 4.325 -0.252 RESID 13 (R): CA 55.450 55.450 57.013 -1.563 RESID 13 (R): CB 25.699 25.699 30.774 -5.075 RESID 15 (S): HA 4.692 4.692 4.458 0.234 RESID 15 (S): CB 62.241 62.241 63.514 -1.273 RESID 16 (L): HA 4.760 4.760 4.498 0.262 RESID 16 (L): C 175.052 175.052 177.006 -1.954 RESID 16 (L): CA 54.175 54.175 55.860 -1.685 RESID 16 (L): CB 38.191 38.191 42.322 -4.131 RESID 17 (S): N 124.162 124.162 121.932 2.230 RESID 17 (S): HA 5.001 5.001 4.724 0.277 RESID 17 (S): C 169.036 169.036 174.978 -5.942 RESID 17 (S): CA 55.531 55.531 58.010 -2.479 RESID 17 (S): CB 63.316 63.316 64.704 -1.389 RESID 17 (S): H 9.441 9.441 9.262 0.179 RESID 18 (G): N 108.239 108.239 109.567 -1.328 RESID 18 (G): C 168.084 168.084 171.777 -3.693 RESID 18 (G): CA 41.868 41.868 45.422 -3.554 RESID 18 (G): H 7.359 7.359 7.500 -0.141 RESID 19 (V): N 112.833 112.833 114.755 -1.922 RESID 19 (V): HA 5.134 5.134 5.400 -0.266 RESID 19 (V): C 172.336 172.336 174.712 -2.376 RESID 19 (V): CA 57.390 57.390 59.219 -1.829 RESID 19 (V): CB 33.578 33.578 35.890 -2.312 RESID 19 (V): H 8.303 8.303 8.426 -0.123 RESID 20 (C): N 120.436 120.436 119.255 1.181 RESID 20 (C): HA 4.884 4.884 4.903 -0.019 RESID 20 (C): C 169.569 169.569 173.757 -4.188 RESID 20 (C): CA 51.297 51.297 57.676 -6.379 RESID 20 (C): CB 42.803 42.803 29.404 13.399 RESID 20 (C): H 9.245 9.245 9.351 -0.106 RESID 21 (E): N 128.078 128.078 125.897 2.181 RESID 21 (E): HA 5.183 5.183 4.854 0.329 RESID 21 (E): C 172.311 172.311 175.889 -3.578 RESID 21 (E): CA 52.216 52.216 56.345 -4.129 RESID 21 (E): CB 25.376 25.376 30.160 -4.785 RESID 21 (E): H 8.981 8.981 8.767 0.214 RESID 22 (I): N 127.676 127.676 128.922 -1.246 RESID 22 (I): HA 4.245 4.245 4.565 -0.320 RESID 22 (I): C 173.339 173.339 176.132 -2.793 RESID 22 (I): CA 58.037 58.037 60.707 -2.670 RESID 22 (I): CB 38.309 38.309 40.355 -2.046 RESID 22 (I): H 8.884 8.884 8.926 -0.042 RESID 23 (S): N 123.963 123.963 123.334 0.629 RESID 23 (S): HA 4.016 4.016 4.149 -0.133 RESID 23 (S): C 172.285 172.285 175.047 -2.762 RESID 23 (S): CA 56.097 56.097 59.177 -3.080 RESID 23 (S): CB 59.837 59.837 61.087 -1.250 RESID 23 (S): H 9.442 9.442 9.232 0.210 RESID 24 (G): N 104.009 104.009 106.670 -2.661 RESID 24 (G): C 170.889 170.889 173.634 -2.745 RESID 24 (G): CA 42.608 42.608 45.019 -2.411 RESID 24 (G): H 8.570 8.570 8.541 0.029 RESID 25 (R): N 120.867 120.867 121.644 -0.777 RESID 25 (R): HA 4.513 4.513 4.506 0.007 RESID 25 (R): C 170.369 170.369 174.465 -4.096 RESID 25 (R): CA 51.617 51.617 55.017 -3.400 RESID 25 (R): CB 30.201 30.201 31.624 -1.423 RESID 25 (R): H 7.822 7.822 7.839 -0.017 RESID 26 (L): N 123.477 123.477 127.359 -3.882 RESID 26 (L): HA 4.565 4.565 4.468 0.097 RESID 26 (L): C 173.212 173.212 175.179 -1.967 RESID 26 (L): CA 51.739 51.739 53.355 -1.616 RESID 26 (L): CB 40.261 40.261 42.648 -2.387 RESID 26 (L): H 8.091 8.091 8.514 -0.423 RESID 27 (Y): N 124.804 124.804 126.695 -1.891 RESID 27 (Y): HA 4.460 4.460 5.178 -0.718 RESID 27 (Y): C 172.476 172.476 175.459 -2.983 RESID 27 (Y): CA 54.890 54.890 57.082 -2.192 RESID 27 (Y): CB 37.029 37.029 39.506 -2.477 RESID 27 (Y): H 9.031 9.031 8.830 0.201 RESID 28 (R): N 123.114 123.114 123.011 0.103 RESID 28 (R): HA 4.383 4.383 4.965 -0.582 RESID 28 (R): C 171.981 171.981 174.882 -2.901 RESID 28 (R): CA 53.833 53.833 54.940 -1.107 RESID 28 (R): CB 28.603 28.603 33.264 -4.661 RESID 28 (R): H 9.196 9.196 9.334 -0.138 RESID 29 (L): N 120.619 120.619 122.804 -2.185 RESID 29 (L): HA 4.982 4.982 5.267 -0.285 RESID 29 (L): C 172.425 172.425 175.628 -3.203 RESID 29 (L): CA 50.185 50.185 53.195 -3.010 RESID 29 (L): CB 37.792 37.792 43.879 -6.087 RESID 29 (L): H 8.329 8.329 8.954 -0.625 RESID 30 (C): N 125.083 125.083 118.898 6.185 RESID 30 (C): HA 5.287 5.287 5.354 -0.067 RESID 30 (C): C 172.146 172.146 173.223 -1.077 RESID 30 (C): CA 50.276 50.276 55.981 -5.705 RESID 30 (C): CB 39.605 39.605 29.178 10.427 RESID 30 (C): H 8.786 8.786 8.117 0.669 RESID 31 (C): N 120.846 120.846 123.771 -2.925 RESID 31 (C): HA 5.666 5.666 5.159 0.507 RESID 31 (C): C 171.511 171.511 173.223 -1.712 RESID 31 (C): CA 53.018 53.018 57.970 -4.952 RESID 31 (C): CB 46.072 46.072 31.022 15.050 RESID 31 (C): H 8.954 8.954 8.527 0.427 N HA C CA CB H RESID 3 (C): -3.971 0.345 -5.336 -4.900 16.770 -0.766 RESID 4 (Y): -0.497 -0.077 -1.313 -2.830 0.636 0.381 RESID 5 (C): -4.334 0.096 -3.121 -4.014 15.008 0.145 RESID 6 (R): -3.079 -0.042 -3.426 -3.112 -2.003 0.548 RESID 7 (T): 1.061 -0.344 -1.572 -2.709 -3.217 0.052 RESID 8 (G): 2.289 ----- -3.467 -2.122 ----- -0.092 RESID 9 (R): -0.828 -0.231 -0.882 -2.369 -2.067 -0.339 RESID 10 (C): 4.745 -0.368 -3.435 -6.396 2.873 0.329 RESID 11 (A): ----- 0.250 ----- -5.348 -2.305 ----- RESID 12 (T): ----- ----- ----- ----- -1.328 ----- RESID 13 (R): ----- -0.252 ----- -1.563 -5.075 ----- RESID 15 (S): ----- 0.234 ----- ----- -1.273 ----- RESID 16 (L): ----- 0.262 -1.954 -1.685 -4.131 ----- RESID 17 (S): 2.230 0.277 -5.942 -2.479 -1.389 0.179 RESID 18 (G): -1.328 ----- -3.693 -3.554 ----- -0.141 RESID 19 (V): -1.922 -0.266 -2.376 -1.829 -2.312 -0.123 RESID 20 (C): 1.181 -0.019 -4.188 -6.379 13.399 -0.106 RESID 21 (E): 2.181 0.329 -3.578 -4.129 -4.785 0.214 RESID 22 (I): -1.246 -0.320 -2.793 -2.670 -2.046 -0.042 RESID 23 (S): 0.629 -0.133 -2.762 -3.080 -1.250 0.210 RESID 24 (G): -2.661 ----- -2.745 -2.411 ----- 0.029 RESID 25 (R): -0.777 0.007 -4.096 -3.400 -1.423 -0.017 RESID 26 (L): -3.882 0.097 -1.967 -1.616 -2.387 -0.423 RESID 27 (Y): -1.891 -0.718 -2.983 -2.192 -2.477 0.201 RESID 28 (R): 0.103 -0.582 -2.901 -1.107 -4.661 -0.138 RESID 29 (L): -2.185 -0.285 -3.203 -3.010 -6.087 -0.625 RESID 30 (C): 6.185 -0.067 -1.077 -5.705 10.427 0.669 RESID 31 (C): -2.925 0.507 -1.712 -4.952 15.050 0.427 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 24 Average Difference: 0.673 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 31 Average Difference: 0.043 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 3.167 ppm Count: 25 Average Difference: 2.934 +/- 1.217 ppm DATA CS_STAT_INFO CA RMS: 3.564 ppm Count: 27 Average Difference: 3.245 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 6.822 ppm Count: 26 Average Difference: -0.877 +/- 6.899 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 24 Average Difference: -0.007 +/- 0.354 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 120.590 -5.004 RESID 2 (T): HA 4.571 4.571 4.701 -0.130 RESID 2 (T): C 170.749 170.749 173.616 -2.867 RESID 2 (T): CA 59.977 59.977 62.204 -2.227 RESID 2 (T): CB 68.060 68.060 68.456 -0.396 RESID 2 (T): H 8.365 8.365 8.632 -0.267 RESID 3 (C): N 122.021 122.021 125.794 -3.773 RESID 3 (C): HA 5.529 5.529 4.781 0.748 RESID 3 (C): C 168.490 168.490 173.855 -5.365 RESID 3 (C): CA 52.424 52.424 57.284 -4.860 RESID 3 (C): CB 47.514 47.514 31.340 16.174 RESID 3 (C): H 8.279 8.279 8.862 -0.583 RESID 4 (Y): N 117.786 117.786 116.444 1.342 RESID 4 (Y): HA 4.736 4.736 4.803 -0.067 RESID 4 (Y): C 172.133 172.133 173.303 -1.170 RESID 4 (Y): CA 53.772 53.772 56.529 -2.757 RESID 4 (Y): CB 39.602 39.602 38.810 0.792 RESID 4 (Y): H 8.632 8.632 8.167 0.465 RESID 5 (C): N 118.451 118.451 121.937 -3.486 RESID 5 (C): HA 5.397 5.397 5.338 0.059 RESID 5 (C): C 171.739 171.739 174.781 -3.042 RESID 5 (C): CA 53.833 53.833 58.347 -4.514 RESID 5 (C): CB 41.545 41.545 26.768 14.777 RESID 5 (C): H 8.902 8.902 8.554 0.348 RESID 6 (R): N 123.236 123.236 124.776 -1.540 RESID 6 (R): HA 5.018 5.018 4.959 0.059 RESID 6 (R): C 172.945 172.945 176.530 -3.585 RESID 6 (R): CA 51.799 51.799 54.533 -2.734 RESID 6 (R): CB 30.528 30.528 31.705 -1.177 RESID 6 (R): H 9.615 9.615 9.272 0.343 RESID 7 (T): N 113.052 113.052 113.430 -0.378 RESID 7 (T): HA 4.349 4.349 4.659 -0.310 RESID 7 (T): C 173.351 173.351 175.165 -1.814 RESID 7 (T): CA 59.780 59.780 62.971 -3.191 RESID 7 (T): CB 66.445 66.445 69.120 -2.675 RESID 7 (T): H 8.713 8.713 8.621 0.092 RESID 8 (G): N 111.886 111.886 109.407 2.479 RESID 8 (G): C 169.531 169.531 172.706 -3.175 RESID 8 (G): CA 41.730 41.730 44.232 -2.502 RESID 8 (G): H 7.884 7.884 8.132 -0.248 RESID 9 (R): N 117.348 117.348 118.565 -1.217 RESID 9 (R): HA 4.137 4.137 4.668 -0.531 RESID 9 (R): C 174.633 174.633 173.780 0.853 RESID 9 (R): CA 53.246 53.246 55.036 -1.790 RESID 9 (R): CB 28.531 28.531 32.007 -3.475 RESID 9 (R): H 8.031 8.031 8.078 -0.047 RESID 10 (C): N 117.348 117.348 112.864 4.484 RESID 10 (C): HA 4.714 4.714 5.084 -0.370 RESID 10 (C): C 172.334 172.334 176.090 -3.756 RESID 10 (C): CA 50.246 50.246 56.485 -6.239 RESID 10 (C): CB 33.460 33.460 31.257 2.203 RESID 10 (C): H 8.583 8.583 8.041 0.542 RESID 11 (A): HA 4.296 4.296 4.136 0.160 RESID 11 (A): CA 49.629 49.629 54.923 -5.294 RESID 11 (A): CB 16.647 16.647 18.831 -2.184 RESID 12 (T): CB 67.089 67.089 68.500 -1.411 RESID 13 (R): HA 4.073 4.073 3.957 0.116 RESID 13 (R): CA 55.450 55.450 59.949 -4.499 RESID 13 (R): CB 25.699 25.699 29.999 -4.300 RESID 15 (S): HA 4.692 4.692 4.432 0.260 RESID 15 (S): CB 62.241 62.241 62.459 -0.218 RESID 16 (L): HA 4.760 4.760 4.676 0.084 RESID 16 (L): C 175.052 175.052 177.166 -2.114 RESID 16 (L): CA 54.175 54.175 55.351 -1.176 RESID 16 (L): CB 38.191 38.191 42.346 -4.155 RESID 17 (S): N 124.162 124.162 121.528 2.634 RESID 17 (S): HA 5.001 5.001 4.751 0.250 RESID 17 (S): C 169.036 169.036 174.800 -5.764 RESID 17 (S): CA 55.531 55.531 57.844 -2.313 RESID 17 (S): CB 63.316 63.316 64.719 -1.403 RESID 17 (S): H 9.441 9.441 9.252 0.189 RESID 18 (G): N 108.239 108.239 109.594 -1.355 RESID 18 (G): C 168.084 168.084 171.710 -3.626 RESID 18 (G): CA 41.868 41.868 45.681 -3.813 RESID 18 (G): H 7.359 7.359 7.503 -0.144 RESID 19 (V): N 112.833 112.833 116.048 -3.215 RESID 19 (V): HA 5.134 5.134 5.412 -0.278 RESID 19 (V): C 172.336 172.336 175.024 -2.688 RESID 19 (V): CA 57.390 57.390 59.792 -2.402 RESID 19 (V): CB 33.578 33.578 35.488 -1.910 RESID 19 (V): H 8.303 8.303 8.364 -0.061 RESID 20 (C): N 120.436 120.436 122.752 -2.316 RESID 20 (C): HA 4.884 4.884 4.876 0.008 RESID 20 (C): C 169.569 169.569 174.368 -4.799 RESID 20 (C): CA 51.297 51.297 57.614 -6.317 RESID 20 (C): CB 42.803 42.803 28.988 13.816 RESID 20 (C): H 9.245 9.245 9.183 0.062 RESID 21 (E): N 128.078 128.078 126.456 1.622 RESID 21 (E): HA 5.183 5.183 4.944 0.239 RESID 21 (E): C 172.311 172.311 175.618 -3.307 RESID 21 (E): CA 52.216 52.216 56.198 -3.982 RESID 21 (E): CB 25.376 25.376 29.948 -4.572 RESID 21 (E): H 8.981 8.981 8.718 0.263 RESID 22 (I): N 127.676 127.676 128.284 -0.608 RESID 22 (I): HA 4.245 4.245 4.502 -0.257 RESID 22 (I): C 173.339 173.339 176.122 -2.783 RESID 22 (I): CA 58.037 58.037 60.707 -2.670 RESID 22 (I): CB 38.309 38.309 40.088 -1.779 RESID 22 (I): H 8.884 8.884 9.149 -0.265 RESID 23 (S): N 123.963 123.963 123.064 0.899 RESID 23 (S): HA 4.016 4.016 4.137 -0.121 RESID 23 (S): C 172.285 172.285 175.077 -2.792 RESID 23 (S): CA 56.097 56.097 59.464 -3.367 RESID 23 (S): CB 59.837 59.837 61.737 -1.900 RESID 23 (S): H 9.442 9.442 9.412 0.030 RESID 24 (G): N 104.009 104.009 105.969 -1.960 RESID 24 (G): C 170.889 170.889 173.697 -2.808 RESID 24 (G): CA 42.608 42.608 44.857 -2.249 RESID 24 (G): H 8.570 8.570 8.309 0.261 RESID 25 (R): N 120.867 120.867 120.825 0.042 RESID 25 (R): HA 4.513 4.513 4.628 -0.115 RESID 25 (R): C 170.369 170.369 174.300 -3.931 RESID 25 (R): CA 51.617 51.617 54.966 -3.349 RESID 25 (R): CB 30.201 30.201 32.063 -1.862 RESID 25 (R): H 7.822 7.822 8.077 -0.255 RESID 26 (L): N 123.477 123.477 126.525 -3.048 RESID 26 (L): HA 4.565 4.565 4.435 0.130 RESID 26 (L): C 173.212 173.212 174.983 -1.771 RESID 26 (L): CA 51.739 51.739 53.594 -1.855 RESID 26 (L): CB 40.261 40.261 42.685 -2.424 RESID 26 (L): H 8.091 8.091 8.592 -0.501 RESID 27 (Y): N 124.804 124.804 126.853 -2.049 RESID 27 (Y): HA 4.460 4.460 4.903 -0.443 RESID 27 (Y): C 172.476 172.476 175.141 -2.665 RESID 27 (Y): CA 54.890 54.890 57.235 -2.345 RESID 27 (Y): CB 37.029 37.029 39.065 -2.036 RESID 27 (Y): H 9.031 9.031 9.159 -0.128 RESID 28 (R): N 123.114 123.114 123.457 -0.343 RESID 28 (R): HA 4.383 4.383 5.001 -0.618 RESID 28 (R): C 171.981 171.981 175.252 -3.271 RESID 28 (R): CA 53.833 53.833 55.096 -1.263 RESID 28 (R): CB 28.603 28.603 32.658 -4.055 RESID 28 (R): H 9.196 9.196 9.328 -0.132 RESID 29 (L): N 120.619 120.619 123.557 -2.938 RESID 29 (L): HA 4.982 4.982 5.283 -0.301 RESID 29 (L): C 172.425 172.425 175.870 -3.445 RESID 29 (L): CA 50.185 50.185 53.438 -3.253 RESID 29 (L): CB 37.792 37.792 43.623 -5.831 RESID 29 (L): H 8.329 8.329 9.024 -0.695 RESID 30 (C): N 125.083 125.083 118.078 7.005 RESID 30 (C): HA 5.287 5.287 5.527 -0.240 RESID 30 (C): C 172.146 172.146 173.418 -1.272 RESID 30 (C): CA 50.276 50.276 55.986 -5.710 RESID 30 (C): CB 39.605 39.605 29.335 10.270 RESID 30 (C): H 8.786 8.786 8.236 0.550 RESID 31 (C): N 120.846 120.846 121.453 -0.607 RESID 31 (C): HA 5.666 5.666 4.619 1.047 RESID 31 (C): C 171.511 171.511 173.673 -2.162 RESID 31 (C): CA 53.018 53.018 57.821 -4.803 RESID 31 (C): CB 46.072 46.072 30.530 15.542 RESID 31 (C): H 8.954 8.954 8.514 0.440 N HA C CA CB H RESID 3 (C): -3.773 0.748 -5.365 -4.860 16.174 -0.583 RESID 4 (Y): 1.342 -0.067 -1.170 -2.757 0.792 0.465 RESID 5 (C): -3.486 0.059 -3.042 -4.514 14.777 0.348 RESID 6 (R): -1.540 0.059 -3.585 -2.734 -1.177 0.343 RESID 7 (T): -0.378 -0.310 -1.814 -3.191 -2.675 0.092 RESID 8 (G): 2.479 ----- -3.175 -2.502 ----- -0.248 RESID 9 (R): -1.217 -0.531 0.853 -1.790 -3.475 -0.047 RESID 10 (C): 4.484 -0.370 -3.756 -6.239 2.203 0.542 RESID 11 (A): ----- 0.160 ----- -5.294 -2.184 ----- RESID 12 (T): ----- ----- ----- ----- -1.411 ----- RESID 13 (R): ----- 0.116 ----- -4.499 -4.300 ----- RESID 15 (S): ----- 0.260 ----- ----- -0.218 ----- RESID 16 (L): ----- 0.084 -2.114 -1.176 -4.155 ----- RESID 17 (S): 2.634 0.250 -5.764 -2.313 -1.403 0.189 RESID 18 (G): -1.355 ----- -3.626 -3.813 ----- -0.144 RESID 19 (V): -3.215 -0.278 -2.688 -2.402 -1.910 -0.061 RESID 20 (C): -2.316 0.008 -4.799 -6.317 13.816 0.062 RESID 21 (E): 1.622 0.239 -3.307 -3.982 -4.572 0.263 RESID 22 (I): -0.608 -0.257 -2.783 -2.670 -1.779 -0.265 RESID 23 (S): 0.899 -0.121 -2.792 -3.367 -1.900 0.030 RESID 24 (G): -1.960 ----- -2.808 -2.249 ----- 0.261 RESID 25 (R): 0.042 -0.115 -3.931 -3.349 -1.862 -0.255 RESID 26 (L): -3.048 0.130 -1.771 -1.855 -2.424 -0.501 RESID 27 (Y): -2.049 -0.443 -2.665 -2.345 -2.036 -0.128 RESID 28 (R): -0.343 -0.618 -3.271 -1.263 -4.055 -0.132 RESID 29 (L): -2.938 -0.301 -3.445 -3.253 -5.831 -0.695 RESID 30 (C): 7.005 -0.240 -1.272 -5.710 10.270 0.550 RESID 31 (C): -0.607 1.047 -2.162 -4.803 15.542 0.440 DATA CS_STAT_INFO N RMS: 2.793 ppm Count: 24 Average Difference: 0.555 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 31 Average Difference: 0.010 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 3.217 ppm Count: 25 Average Difference: 2.925 +/- 1.367 ppm DATA CS_STAT_INFO CA RMS: 3.678 ppm Count: 27 Average Difference: 3.388 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 6.748 ppm Count: 26 Average Difference: -0.993 +/- 6.807 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 24 Average Difference: -0.011 +/- 0.351 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 118.299 -2.713 RESID 2 (T): HA 4.571 4.571 4.721 -0.150 RESID 2 (T): C 170.749 170.749 173.522 -2.773 RESID 2 (T): CA 59.977 59.977 62.301 -2.324 RESID 2 (T): CB 68.060 68.060 69.257 -1.197 RESID 2 (T): H 8.365 8.365 8.514 -0.149 RESID 3 (C): N 122.021 122.021 125.232 -3.211 RESID 3 (C): HA 5.529 5.529 5.404 0.125 RESID 3 (C): C 168.490 168.490 173.661 -5.171 RESID 3 (C): CA 52.424 52.424 57.230 -4.806 RESID 3 (C): CB 47.514 47.514 31.242 16.271 RESID 3 (C): H 8.279 8.279 9.003 -0.724 RESID 4 (Y): N 117.786 117.786 118.138 -0.352 RESID 4 (Y): HA 4.736 4.736 4.893 -0.157 RESID 4 (Y): C 172.133 172.133 173.224 -1.091 RESID 4 (Y): CA 53.772 53.772 56.418 -2.646 RESID 4 (Y): CB 39.602 39.602 39.249 0.353 RESID 4 (Y): H 8.632 8.632 8.825 -0.193 RESID 5 (C): N 118.451 118.451 121.670 -3.219 RESID 5 (C): HA 5.397 5.397 5.439 -0.042 RESID 5 (C): C 171.739 171.739 174.704 -2.965 RESID 5 (C): CA 53.833 53.833 58.343 -4.510 RESID 5 (C): CB 41.545 41.545 27.100 14.445 RESID 5 (C): H 8.902 8.902 8.564 0.338 RESID 6 (R): N 123.236 123.236 124.248 -1.012 RESID 6 (R): HA 5.018 5.018 4.957 0.061 RESID 6 (R): C 172.945 172.945 176.518 -3.573 RESID 6 (R): CA 51.799 51.799 54.389 -2.590 RESID 6 (R): CB 30.528 30.528 31.675 -1.147 RESID 6 (R): H 9.615 9.615 9.223 0.392 RESID 7 (T): N 113.052 113.052 112.840 0.212 RESID 7 (T): HA 4.349 4.349 4.613 -0.264 RESID 7 (T): C 173.351 173.351 174.975 -1.624 RESID 7 (T): CA 59.780 59.780 63.213 -3.433 RESID 7 (T): CB 66.445 66.445 69.224 -2.779 RESID 7 (T): H 8.713 8.713 8.559 0.154 RESID 8 (G): N 111.886 111.886 108.111 3.775 RESID 8 (G): C 169.531 169.531 172.726 -3.195 RESID 8 (G): CA 41.730 41.730 43.632 -1.901 RESID 8 (G): H 7.884 7.884 7.879 0.005 RESID 9 (R): N 117.348 117.348 119.462 -2.114 RESID 9 (R): HA 4.137 4.137 4.535 -0.398 RESID 9 (R): C 174.633 174.633 174.979 -0.346 RESID 9 (R): CA 53.246 53.246 55.458 -2.212 RESID 9 (R): CB 28.531 28.531 31.851 -3.320 RESID 9 (R): H 8.031 8.031 8.060 -0.029 RESID 10 (C): N 117.348 117.348 114.506 2.842 RESID 10 (C): HA 4.714 4.714 5.068 -0.354 RESID 10 (C): C 172.334 172.334 175.602 -3.268 RESID 10 (C): CA 50.246 50.246 55.895 -5.649 RESID 10 (C): CB 33.460 33.460 30.361 3.099 RESID 10 (C): H 8.583 8.583 8.124 0.459 RESID 11 (A): HA 4.296 4.296 4.043 0.253 RESID 11 (A): CA 49.629 49.629 54.957 -5.328 RESID 11 (A): CB 16.647 16.647 18.964 -2.317 RESID 12 (T): CB 67.089 67.089 69.785 -2.696 RESID 13 (R): HA 4.073 4.073 4.577 -0.504 RESID 13 (R): CA 55.450 55.450 55.827 -0.377 RESID 13 (R): CB 25.699 25.699 30.499 -4.800 RESID 15 (S): HA 4.692 4.692 4.630 0.062 RESID 15 (S): CB 62.241 62.241 64.559 -2.318 RESID 16 (L): HA 4.760 4.760 5.136 -0.376 RESID 16 (L): C 175.052 175.052 176.372 -1.320 RESID 16 (L): CA 54.175 54.175 54.384 -0.209 RESID 16 (L): CB 38.191 38.191 44.626 -6.435 RESID 17 (S): N 124.162 124.162 120.433 3.729 RESID 17 (S): HA 5.001 5.001 4.695 0.306 RESID 17 (S): C 169.036 169.036 174.560 -5.524 RESID 17 (S): CA 55.531 55.531 57.885 -2.354 RESID 17 (S): CB 63.316 63.316 64.192 -0.876 RESID 17 (S): H 9.441 9.441 9.323 0.118 RESID 18 (G): N 108.239 108.239 109.799 -1.560 RESID 18 (G): C 168.084 168.084 171.916 -3.832 RESID 18 (G): CA 41.868 41.868 45.502 -3.634 RESID 18 (G): H 7.359 7.359 7.483 -0.124 RESID 19 (V): N 112.833 112.833 116.416 -3.583 RESID 19 (V): HA 5.134 5.134 5.367 -0.233 RESID 19 (V): C 172.336 172.336 174.774 -2.438 RESID 19 (V): CA 57.390 57.390 59.836 -2.446 RESID 19 (V): CB 33.578 33.578 34.643 -1.065 RESID 19 (V): H 8.303 8.303 8.379 -0.076 RESID 20 (C): N 120.436 120.436 122.940 -2.504 RESID 20 (C): HA 4.884 4.884 4.903 -0.019 RESID 20 (C): C 169.569 169.569 174.500 -4.931 RESID 20 (C): CA 51.297 51.297 57.422 -6.125 RESID 20 (C): CB 42.803 42.803 28.981 13.822 RESID 20 (C): H 9.245 9.245 9.173 0.072 RESID 21 (E): N 128.078 128.078 126.639 1.439 RESID 21 (E): HA 5.183 5.183 4.896 0.287 RESID 21 (E): C 172.311 172.311 175.574 -3.263 RESID 21 (E): CA 52.216 52.216 56.259 -4.043 RESID 21 (E): CB 25.376 25.376 29.935 -4.559 RESID 21 (E): H 8.981 8.981 8.731 0.250 RESID 22 (I): N 127.676 127.676 127.901 -0.225 RESID 22 (I): HA 4.245 4.245 4.517 -0.272 RESID 22 (I): C 173.339 173.339 176.022 -2.683 RESID 22 (I): CA 58.037 58.037 60.673 -2.636 RESID 22 (I): CB 38.309 38.309 40.414 -2.105 RESID 22 (I): H 8.884 8.884 8.997 -0.113 RESID 23 (S): N 123.963 123.963 121.851 2.112 RESID 23 (S): HA 4.016 4.016 4.141 -0.125 RESID 23 (S): C 172.285 172.285 175.185 -2.900 RESID 23 (S): CA 56.097 56.097 59.535 -3.438 RESID 23 (S): CB 59.837 59.837 61.940 -2.103 RESID 23 (S): H 9.442 9.442 9.350 0.092 RESID 24 (G): N 104.009 104.009 106.254 -2.245 RESID 24 (G): C 170.889 170.889 173.820 -2.931 RESID 24 (G): CA 42.608 42.608 44.754 -2.146 RESID 24 (G): H 8.570 8.570 8.283 0.287 RESID 25 (R): N 120.867 120.867 122.097 -1.230 RESID 25 (R): HA 4.513 4.513 4.509 0.004 RESID 25 (R): C 170.369 170.369 174.689 -4.320 RESID 25 (R): CA 51.617 51.617 55.154 -3.537 RESID 25 (R): CB 30.201 30.201 31.556 -1.355 RESID 25 (R): H 7.822 7.822 7.814 0.008 RESID 26 (L): N 123.477 123.477 127.072 -3.595 RESID 26 (L): HA 4.565 4.565 4.470 0.095 RESID 26 (L): C 173.212 173.212 175.151 -1.939 RESID 26 (L): CA 51.739 51.739 53.559 -1.820 RESID 26 (L): CB 40.261 40.261 42.804 -2.543 RESID 26 (L): H 8.091 8.091 8.556 -0.465 RESID 27 (Y): N 124.804 124.804 126.909 -2.105 RESID 27 (Y): HA 4.460 4.460 4.878 -0.418 RESID 27 (Y): C 172.476 172.476 175.225 -2.749 RESID 27 (Y): CA 54.890 54.890 57.128 -2.238 RESID 27 (Y): CB 37.029 37.029 38.690 -1.661 RESID 27 (Y): H 9.031 9.031 8.941 0.090 RESID 28 (R): N 123.114 123.114 123.383 -0.269 RESID 28 (R): HA 4.383 4.383 5.063 -0.680 RESID 28 (R): C 171.981 171.981 175.245 -3.264 RESID 28 (R): CA 53.833 53.833 55.340 -1.508 RESID 28 (R): CB 28.603 28.603 32.536 -3.933 RESID 28 (R): H 9.196 9.196 9.235 -0.039 RESID 29 (L): N 120.619 120.619 122.199 -1.580 RESID 29 (L): HA 4.982 4.982 5.368 -0.386 RESID 29 (L): C 172.425 172.425 175.967 -3.542 RESID 29 (L): CA 50.185 50.185 53.197 -3.012 RESID 29 (L): CB 37.792 37.792 44.600 -6.808 RESID 29 (L): H 8.329 8.329 8.850 -0.521 RESID 30 (C): N 125.083 125.083 116.654 8.429 RESID 30 (C): HA 5.287 5.287 5.061 0.226 RESID 30 (C): C 172.146 172.146 172.624 -0.478 RESID 30 (C): CA 50.276 50.276 56.201 -5.925 RESID 30 (C): CB 39.605 39.605 29.778 9.827 RESID 30 (C): H 8.786 8.786 8.491 0.295 RESID 31 (C): N 120.846 120.846 121.202 -0.356 RESID 31 (C): HA 5.666 5.666 5.198 0.468 RESID 31 (C): C 171.511 171.511 173.191 -1.680 RESID 31 (C): CA 53.018 53.018 58.154 -5.136 RESID 31 (C): CB 46.072 46.072 31.453 14.619 RESID 31 (C): H 8.954 8.954 8.429 0.525 N HA C CA CB H RESID 3 (C): -3.211 0.125 -5.171 -4.806 16.271 -0.724 RESID 4 (Y): -0.352 -0.157 -1.091 -2.646 0.353 -0.193 RESID 5 (C): -3.219 -0.042 -2.965 -4.510 14.445 0.338 RESID 6 (R): -1.012 0.061 -3.573 -2.590 -1.147 0.392 RESID 7 (T): 0.212 -0.264 -1.624 -3.433 -2.779 0.154 RESID 8 (G): 3.775 ----- -3.195 -1.901 ----- 0.005 RESID 9 (R): -2.114 -0.398 -0.346 -2.212 -3.320 -0.029 RESID 10 (C): 2.842 -0.354 -3.268 -5.649 3.099 0.459 RESID 11 (A): ----- 0.253 ----- -5.328 -2.317 ----- RESID 12 (T): ----- ----- ----- ----- -2.696 ----- RESID 13 (R): ----- -0.504 ----- -0.377 -4.800 ----- RESID 15 (S): ----- 0.062 ----- ----- -2.318 ----- RESID 16 (L): ----- -0.376 -1.320 -0.209 -6.435 ----- RESID 17 (S): 3.729 0.306 -5.524 -2.354 -0.876 0.118 RESID 18 (G): -1.560 ----- -3.832 -3.634 ----- -0.124 RESID 19 (V): -3.583 -0.233 -2.438 -2.446 -1.065 -0.076 RESID 20 (C): -2.504 -0.019 -4.931 -6.125 13.822 0.072 RESID 21 (E): 1.439 0.287 -3.263 -4.043 -4.559 0.250 RESID 22 (I): -0.225 -0.272 -2.683 -2.636 -2.105 -0.113 RESID 23 (S): 2.112 -0.125 -2.900 -3.438 -2.103 0.092 RESID 24 (G): -2.245 ----- -2.931 -2.146 ----- 0.287 RESID 25 (R): -1.230 0.004 -4.320 -3.537 -1.355 0.008 RESID 26 (L): -3.595 0.095 -1.939 -1.820 -2.543 -0.465 RESID 27 (Y): -2.105 -0.418 -2.749 -2.238 -1.661 0.090 RESID 28 (R): -0.269 -0.680 -3.264 -1.508 -3.933 -0.039 RESID 29 (L): -1.580 -0.386 -3.542 -3.012 -6.808 -0.521 RESID 30 (C): 8.429 0.226 -0.478 -5.925 9.827 0.295 RESID 31 (C): -0.356 0.468 -1.680 -5.136 14.619 0.525 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 24 Average Difference: 0.389 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 31 Average Difference: 0.068 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 3.157 ppm Count: 25 Average Difference: 2.872 +/- 1.337 ppm DATA CS_STAT_INFO CA RMS: 3.543 ppm Count: 27 Average Difference: 3.185 +/- 1.583 ppm DATA CS_STAT_INFO CB RMS: 6.773 ppm Count: 26 Average Difference: -0.708 +/- 6.870 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 24 Average Difference: -0.027 +/- 0.305 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 118.215 -2.629 RESID 2 (T): HA 4.571 4.571 4.770 -0.199 RESID 2 (T): C 170.749 170.749 173.460 -2.711 RESID 2 (T): CA 59.977 59.977 62.263 -2.286 RESID 2 (T): CB 68.060 68.060 69.197 -1.137 RESID 2 (T): H 8.365 8.365 8.503 -0.138 RESID 3 (C): N 122.021 122.021 125.098 -3.077 RESID 3 (C): HA 5.529 5.529 5.286 0.243 RESID 3 (C): C 168.490 168.490 173.603 -5.113 RESID 3 (C): CA 52.424 52.424 57.239 -4.816 RESID 3 (C): CB 47.514 47.514 31.331 16.183 RESID 3 (C): H 8.279 8.279 8.972 -0.693 RESID 4 (Y): N 117.786 117.786 118.214 -0.428 RESID 4 (Y): HA 4.736 4.736 4.878 -0.142 RESID 4 (Y): C 172.133 172.133 173.261 -1.128 RESID 4 (Y): CA 53.772 53.772 56.306 -2.534 RESID 4 (Y): CB 39.602 39.602 39.175 0.427 RESID 4 (Y): H 8.632 8.632 8.430 0.202 RESID 5 (C): N 118.451 118.451 121.878 -3.427 RESID 5 (C): HA 5.397 5.397 5.228 0.169 RESID 5 (C): C 171.739 171.739 174.736 -2.997 RESID 5 (C): CA 53.833 53.833 58.342 -4.509 RESID 5 (C): CB 41.545 41.545 26.542 15.003 RESID 5 (C): H 8.902 8.902 8.611 0.291 RESID 6 (R): N 123.236 123.236 125.691 -2.455 RESID 6 (R): HA 5.018 5.018 4.934 0.084 RESID 6 (R): C 172.945 172.945 176.980 -4.035 RESID 6 (R): CA 51.799 51.799 54.231 -2.432 RESID 6 (R): CB 30.528 30.528 31.510 -0.982 RESID 6 (R): H 9.615 9.615 9.271 0.344 RESID 7 (T): N 113.052 113.052 114.139 -1.087 RESID 7 (T): HA 4.349 4.349 4.333 0.016 RESID 7 (T): C 173.351 173.351 174.881 -1.530 RESID 7 (T): CA 59.780 59.780 63.624 -3.844 RESID 7 (T): CB 66.445 66.445 69.004 -2.559 RESID 7 (T): H 8.713 8.713 8.802 -0.089 RESID 8 (G): N 111.886 111.886 108.864 3.022 RESID 8 (G): C 169.531 169.531 172.633 -3.102 RESID 8 (G): CA 41.730 41.730 44.993 -3.263 RESID 8 (G): H 7.884 7.884 8.346 -0.462 RESID 9 (R): N 117.348 117.348 117.241 0.107 RESID 9 (R): HA 4.137 4.137 4.713 -0.576 RESID 9 (R): C 174.633 174.633 173.535 1.098 RESID 9 (R): CA 53.246 53.246 55.144 -1.898 RESID 9 (R): CB 28.531 28.531 32.854 -4.323 RESID 9 (R): H 8.031 8.031 7.882 0.149 RESID 10 (C): N 117.348 117.348 112.437 4.911 RESID 10 (C): HA 4.714 4.714 5.054 -0.340 RESID 10 (C): C 172.334 172.334 176.061 -3.727 RESID 10 (C): CA 50.246 50.246 56.998 -6.752 RESID 10 (C): CB 33.460 33.460 31.515 1.945 RESID 10 (C): H 8.583 8.583 8.119 0.464 RESID 11 (A): HA 4.296 4.296 4.110 0.186 RESID 11 (A): CA 49.629 49.629 54.854 -5.225 RESID 11 (A): CB 16.647 16.647 18.521 -1.874 RESID 12 (T): CB 67.089 67.089 68.961 -1.872 RESID 13 (R): HA 4.073 4.073 3.853 0.220 RESID 13 (R): CA 55.450 55.450 58.940 -3.490 RESID 13 (R): CB 25.699 25.699 28.290 -2.591 RESID 15 (S): HA 4.692 4.692 4.364 0.328 RESID 15 (S): CB 62.241 62.241 61.996 0.245 RESID 16 (L): HA 4.760 4.760 5.166 -0.406 RESID 16 (L): C 175.052 175.052 176.251 -1.199 RESID 16 (L): CA 54.175 54.175 53.965 0.210 RESID 16 (L): CB 38.191 38.191 44.738 -6.547 RESID 17 (S): N 124.162 124.162 120.668 3.494 RESID 17 (S): HA 5.001 5.001 4.695 0.306 RESID 17 (S): C 169.036 169.036 174.563 -5.527 RESID 17 (S): CA 55.531 55.531 57.965 -2.433 RESID 17 (S): CB 63.316 63.316 64.253 -0.937 RESID 17 (S): H 9.441 9.441 9.361 0.080 RESID 18 (G): N 108.239 108.239 109.309 -1.070 RESID 18 (G): C 168.084 168.084 171.664 -3.580 RESID 18 (G): CA 41.868 41.868 45.526 -3.658 RESID 18 (G): H 7.359 7.359 7.452 -0.093 RESID 19 (V): N 112.833 112.833 115.488 -2.655 RESID 19 (V): HA 5.134 5.134 5.447 -0.313 RESID 19 (V): C 172.336 172.336 175.086 -2.750 RESID 19 (V): CA 57.390 57.390 58.972 -1.582 RESID 19 (V): CB 33.578 33.578 35.354 -1.776 RESID 19 (V): H 8.303 8.303 8.338 -0.035 RESID 20 (C): N 120.436 120.436 120.511 -0.075 RESID 20 (C): HA 4.884 4.884 4.915 -0.031 RESID 20 (C): C 169.569 169.569 173.743 -4.174 RESID 20 (C): CA 51.297 51.297 57.412 -6.115 RESID 20 (C): CB 42.803 42.803 29.338 13.465 RESID 20 (C): H 9.245 9.245 9.325 -0.080 RESID 21 (E): N 128.078 128.078 125.810 2.268 RESID 21 (E): HA 5.183 5.183 4.861 0.322 RESID 21 (E): C 172.311 172.311 175.710 -3.399 RESID 21 (E): CA 52.216 52.216 56.303 -4.088 RESID 21 (E): CB 25.376 25.376 30.207 -4.831 RESID 21 (E): H 8.981 8.981 8.683 0.298 RESID 22 (I): N 127.676 127.676 127.753 -0.077 RESID 22 (I): HA 4.245 4.245 4.552 -0.307 RESID 22 (I): C 173.339 173.339 176.030 -2.691 RESID 22 (I): CA 58.037 58.037 60.645 -2.608 RESID 22 (I): CB 38.309 38.309 40.889 -2.580 RESID 22 (I): H 8.884 8.884 9.140 -0.256 RESID 23 (S): N 123.963 123.963 122.322 1.641 RESID 23 (S): HA 4.016 4.016 4.150 -0.134 RESID 23 (S): C 172.285 172.285 175.071 -2.786 RESID 23 (S): CA 56.097 56.097 59.479 -3.382 RESID 23 (S): CB 59.837 59.837 61.816 -1.979 RESID 23 (S): H 9.442 9.442 9.281 0.161 RESID 24 (G): N 104.009 104.009 106.261 -2.252 RESID 24 (G): C 170.889 170.889 173.670 -2.781 RESID 24 (G): CA 42.608 42.608 44.910 -2.302 RESID 24 (G): H 8.570 8.570 8.316 0.254 RESID 25 (R): N 120.867 120.867 121.232 -0.365 RESID 25 (R): HA 4.513 4.513 4.597 -0.084 RESID 25 (R): C 170.369 170.369 174.347 -3.978 RESID 25 (R): CA 51.617 51.617 54.897 -3.280 RESID 25 (R): CB 30.201 30.201 31.995 -1.794 RESID 25 (R): H 7.822 7.822 8.040 -0.218 RESID 26 (L): N 123.477 123.477 126.787 -3.310 RESID 26 (L): HA 4.565 4.565 4.416 0.149 RESID 26 (L): C 173.212 173.212 175.002 -1.790 RESID 26 (L): CA 51.739 51.739 53.565 -1.825 RESID 26 (L): CB 40.261 40.261 42.501 -2.240 RESID 26 (L): H 8.091 8.091 8.570 -0.479 RESID 27 (Y): N 124.804 124.804 127.159 -2.355 RESID 27 (Y): HA 4.460 4.460 4.803 -0.343 RESID 27 (Y): C 172.476 172.476 175.255 -2.779 RESID 27 (Y): CA 54.890 54.890 57.596 -2.707 RESID 27 (Y): CB 37.029 37.029 38.622 -1.593 RESID 27 (Y): H 9.031 9.031 8.917 0.114 RESID 28 (R): N 123.114 123.114 123.495 -0.381 RESID 28 (R): HA 4.383 4.383 5.083 -0.700 RESID 28 (R): C 171.981 171.981 175.176 -3.195 RESID 28 (R): CA 53.833 53.833 54.937 -1.104 RESID 28 (R): CB 28.603 28.603 32.781 -4.178 RESID 28 (R): H 9.196 9.196 9.265 -0.069 RESID 29 (L): N 120.619 120.619 123.551 -2.932 RESID 29 (L): HA 4.982 4.982 5.374 -0.392 RESID 29 (L): C 172.425 172.425 175.938 -3.513 RESID 29 (L): CA 50.185 50.185 53.274 -3.089 RESID 29 (L): CB 37.792 37.792 43.797 -6.005 RESID 29 (L): H 8.329 8.329 9.068 -0.739 RESID 30 (C): N 125.083 125.083 117.279 7.804 RESID 30 (C): HA 5.287 5.287 4.934 0.353 RESID 30 (C): C 172.146 172.146 173.014 -0.868 RESID 30 (C): CA 50.276 50.276 57.016 -6.740 RESID 30 (C): CB 39.605 39.605 27.942 11.663 RESID 30 (C): H 8.786 8.786 8.405 0.381 RESID 31 (C): N 120.846 120.846 123.702 -2.856 RESID 31 (C): HA 5.666 5.666 5.187 0.479 RESID 31 (C): C 171.511 171.511 173.471 -1.960 RESID 31 (C): CA 53.018 53.018 57.780 -4.762 RESID 31 (C): CB 46.072 46.072 31.043 15.029 RESID 31 (C): H 8.954 8.954 8.396 0.558 N HA C CA CB H RESID 3 (C): -3.077 0.243 -5.113 -4.816 16.183 -0.693 RESID 4 (Y): -0.428 -0.142 -1.128 -2.534 0.427 0.202 RESID 5 (C): -3.427 0.169 -2.997 -4.509 15.003 0.291 RESID 6 (R): -2.455 0.084 -4.035 -2.432 -0.982 0.344 RESID 7 (T): -1.087 0.016 -1.530 -3.844 -2.559 -0.089 RESID 8 (G): 3.022 ----- -3.102 -3.263 ----- -0.462 RESID 9 (R): 0.107 -0.576 1.098 -1.898 -4.323 0.149 RESID 10 (C): 4.911 -0.340 -3.727 -6.752 1.945 0.464 RESID 11 (A): ----- 0.186 ----- -5.225 -1.874 ----- RESID 12 (T): ----- ----- ----- ----- -1.872 ----- RESID 13 (R): ----- 0.220 ----- -3.490 -2.591 ----- RESID 15 (S): ----- 0.328 ----- ----- 0.245 ----- RESID 16 (L): ----- -0.406 -1.199 0.210 -6.547 ----- RESID 17 (S): 3.494 0.306 -5.527 -2.433 -0.937 0.080 RESID 18 (G): -1.070 ----- -3.580 -3.658 ----- -0.093 RESID 19 (V): -2.655 -0.313 -2.750 -1.582 -1.776 -0.035 RESID 20 (C): -0.075 -0.031 -4.174 -6.115 13.465 -0.080 RESID 21 (E): 2.268 0.322 -3.399 -4.088 -4.831 0.298 RESID 22 (I): -0.077 -0.307 -2.691 -2.608 -2.580 -0.256 RESID 23 (S): 1.641 -0.134 -2.786 -3.382 -1.979 0.161 RESID 24 (G): -2.252 ----- -2.781 -2.302 ----- 0.254 RESID 25 (R): -0.365 -0.084 -3.978 -3.280 -1.794 -0.218 RESID 26 (L): -3.310 0.149 -1.790 -1.825 -2.240 -0.479 RESID 27 (Y): -2.355 -0.343 -2.779 -2.707 -1.593 0.114 RESID 28 (R): -0.381 -0.700 -3.195 -1.104 -4.178 -0.069 RESID 29 (L): -2.932 -0.392 -3.513 -3.089 -6.005 -0.739 RESID 30 (C): 7.804 0.353 -0.868 -6.740 11.663 0.381 RESID 31 (C): -2.856 0.479 -1.960 -4.762 15.029 0.558 DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 24 Average Difference: 0.341 +/- 2.902 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 31 Average Difference: 0.026 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 3.131 ppm Count: 25 Average Difference: 2.809 +/- 1.412 ppm DATA CS_STAT_INFO CA RMS: 3.726 ppm Count: 27 Average Difference: 3.352 +/- 1.659 ppm DATA CS_STAT_INFO CB RMS: 6.852 ppm Count: 26 Average Difference: -0.929 +/- 6.923 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 24 Average Difference: 0.002 +/- 0.347 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 118.653 -3.067 RESID 2 (T): HA 4.571 4.571 4.810 -0.239 RESID 2 (T): C 170.749 170.749 173.539 -2.790 RESID 2 (T): CA 59.977 59.977 62.438 -2.462 RESID 2 (T): CB 68.060 68.060 69.655 -1.595 RESID 2 (T): H 8.365 8.365 8.646 -0.281 RESID 3 (C): N 122.021 122.021 124.652 -2.631 RESID 3 (C): HA 5.529 5.529 5.116 0.413 RESID 3 (C): C 168.490 168.490 173.310 -4.820 RESID 3 (C): CA 52.424 52.424 57.571 -5.147 RESID 3 (C): CB 47.514 47.514 31.610 15.903 RESID 3 (C): H 8.279 8.279 8.992 -0.713 RESID 4 (Y): N 117.786 117.786 116.905 0.881 RESID 4 (Y): HA 4.736 4.736 4.795 -0.059 RESID 4 (Y): C 172.133 172.133 173.349 -1.216 RESID 4 (Y): CA 53.772 53.772 56.645 -2.873 RESID 4 (Y): CB 39.602 39.602 38.837 0.764 RESID 4 (Y): H 8.632 8.632 8.252 0.380 RESID 5 (C): N 118.451 118.451 122.179 -3.728 RESID 5 (C): HA 5.397 5.397 5.376 0.021 RESID 5 (C): C 171.739 171.739 174.906 -3.167 RESID 5 (C): CA 53.833 53.833 58.215 -4.382 RESID 5 (C): CB 41.545 41.545 26.619 14.927 RESID 5 (C): H 8.902 8.902 8.558 0.344 RESID 6 (R): N 123.236 123.236 125.566 -2.330 RESID 6 (R): HA 5.018 5.018 4.987 0.031 RESID 6 (R): C 172.945 172.945 176.807 -3.862 RESID 6 (R): CA 51.799 51.799 54.845 -3.046 RESID 6 (R): CB 30.528 30.528 32.764 -2.236 RESID 6 (R): H 9.615 9.615 9.096 0.519 RESID 7 (T): N 113.052 113.052 113.913 -0.861 RESID 7 (T): HA 4.349 4.349 4.655 -0.306 RESID 7 (T): C 173.351 173.351 174.502 -1.151 RESID 7 (T): CA 59.780 59.780 62.413 -2.633 RESID 7 (T): CB 66.445 66.445 68.865 -2.420 RESID 7 (T): H 8.713 8.713 8.611 0.102 RESID 8 (G): N 111.886 111.886 109.153 2.733 RESID 8 (G): C 169.531 169.531 172.783 -3.252 RESID 8 (G): CA 41.730 41.730 44.061 -2.331 RESID 8 (G): H 7.884 7.884 7.559 0.325 RESID 9 (R): N 117.348 117.348 117.129 0.219 RESID 9 (R): HA 4.137 4.137 4.636 -0.499 RESID 9 (R): C 174.633 174.633 174.560 0.073 RESID 9 (R): CA 53.246 53.246 55.296 -2.050 RESID 9 (R): CB 28.531 28.531 32.181 -3.650 RESID 9 (R): H 8.031 8.031 8.385 -0.354 RESID 10 (C): N 117.348 117.348 113.505 3.843 RESID 10 (C): HA 4.714 4.714 5.012 -0.298 RESID 10 (C): C 172.334 172.334 175.640 -3.306 RESID 10 (C): CA 50.246 50.246 56.752 -6.506 RESID 10 (C): CB 33.460 33.460 30.479 2.981 RESID 10 (C): H 8.583 8.583 8.310 0.273 RESID 11 (A): HA 4.296 4.296 4.094 0.202 RESID 11 (A): CA 49.629 49.629 54.647 -5.018 RESID 11 (A): CB 16.647 16.647 18.894 -2.247 RESID 12 (T): CB 67.089 67.089 68.387 -1.298 RESID 13 (R): HA 4.073 4.073 4.086 -0.013 RESID 13 (R): CA 55.450 55.450 57.864 -2.414 RESID 13 (R): CB 25.699 25.699 29.422 -3.723 RESID 15 (S): HA 4.692 4.692 4.461 0.231 RESID 15 (S): CB 62.241 62.241 63.642 -1.401 RESID 16 (L): HA 4.760 4.760 4.515 0.245 RESID 16 (L): C 175.052 175.052 176.872 -1.820 RESID 16 (L): CA 54.175 54.175 54.961 -0.785 RESID 16 (L): CB 38.191 38.191 42.068 -3.877 RESID 17 (S): N 124.162 124.162 122.354 1.808 RESID 17 (S): HA 5.001 5.001 4.651 0.350 RESID 17 (S): C 169.036 169.036 174.811 -5.775 RESID 17 (S): CA 55.531 55.531 58.071 -2.540 RESID 17 (S): CB 63.316 63.316 64.808 -1.492 RESID 17 (S): H 9.441 9.441 9.187 0.254 RESID 18 (G): N 108.239 108.239 109.721 -1.482 RESID 18 (G): C 168.084 168.084 171.644 -3.560 RESID 18 (G): CA 41.868 41.868 45.681 -3.813 RESID 18 (G): H 7.359 7.359 7.485 -0.126 RESID 19 (V): N 112.833 112.833 115.717 -2.884 RESID 19 (V): HA 5.134 5.134 5.453 -0.319 RESID 19 (V): C 172.336 172.336 174.969 -2.633 RESID 19 (V): CA 57.390 57.390 59.627 -2.237 RESID 19 (V): CB 33.578 33.578 35.663 -2.084 RESID 19 (V): H 8.303 8.303 8.365 -0.062 RESID 20 (C): N 120.436 120.436 122.071 -1.635 RESID 20 (C): HA 4.884 4.884 4.868 0.016 RESID 20 (C): C 169.569 169.569 174.202 -4.633 RESID 20 (C): CA 51.297 51.297 57.757 -6.460 RESID 20 (C): CB 42.803 42.803 29.329 13.474 RESID 20 (C): H 9.245 9.245 9.040 0.205 RESID 21 (E): N 128.078 128.078 126.302 1.776 RESID 21 (E): HA 5.183 5.183 4.881 0.302 RESID 21 (E): C 172.311 172.311 175.922 -3.611 RESID 21 (E): CA 52.216 52.216 56.133 -3.917 RESID 21 (E): CB 25.376 25.376 29.933 -4.557 RESID 21 (E): H 8.981 8.981 8.810 0.171 RESID 22 (I): N 127.676 127.676 129.467 -1.791 RESID 22 (I): HA 4.245 4.245 4.545 -0.300 RESID 22 (I): C 173.339 173.339 176.181 -2.842 RESID 22 (I): CA 58.037 58.037 60.802 -2.765 RESID 22 (I): CB 38.309 38.309 39.885 -1.576 RESID 22 (I): H 8.884 8.884 9.076 -0.192 RESID 23 (S): N 123.963 123.963 124.004 -0.041 RESID 23 (S): HA 4.016 4.016 4.148 -0.132 RESID 23 (S): C 172.285 172.285 174.950 -2.665 RESID 23 (S): CA 56.097 56.097 59.191 -3.094 RESID 23 (S): CB 59.837 59.837 61.079 -1.242 RESID 23 (S): H 9.442 9.442 9.291 0.151 RESID 24 (G): N 104.009 104.009 106.675 -2.666 RESID 24 (G): C 170.889 170.889 173.529 -2.640 RESID 24 (G): CA 42.608 42.608 45.007 -2.399 RESID 24 (G): H 8.570 8.570 8.542 0.028 RESID 25 (R): N 120.867 120.867 121.240 -0.373 RESID 25 (R): HA 4.513 4.513 4.623 -0.110 RESID 25 (R): C 170.369 170.369 174.660 -4.291 RESID 25 (R): CA 51.617 51.617 54.782 -3.165 RESID 25 (R): CB 30.201 30.201 31.975 -1.774 RESID 25 (R): H 7.822 7.822 8.000 -0.178 RESID 26 (L): N 123.477 123.477 125.734 -2.257 RESID 26 (L): HA 4.565 4.565 4.467 0.098 RESID 26 (L): C 173.212 173.212 175.564 -2.352 RESID 26 (L): CA 51.739 51.739 54.148 -2.409 RESID 26 (L): CB 40.261 40.261 42.789 -2.528 RESID 26 (L): H 8.091 8.091 8.591 -0.500 RESID 27 (Y): N 124.804 124.804 123.603 1.201 RESID 27 (Y): HA 4.460 4.460 5.030 -0.570 RESID 27 (Y): C 172.476 172.476 174.876 -2.400 RESID 27 (Y): CA 54.890 54.890 56.862 -1.972 RESID 27 (Y): CB 37.029 37.029 40.251 -3.222 RESID 27 (Y): H 9.031 9.031 8.818 0.213 RESID 28 (R): N 123.114 123.114 123.086 0.028 RESID 28 (R): HA 4.383 4.383 4.974 -0.591 RESID 28 (R): C 171.981 171.981 175.158 -3.177 RESID 28 (R): CA 53.833 53.833 54.928 -1.095 RESID 28 (R): CB 28.603 28.603 32.970 -4.367 RESID 28 (R): H 9.196 9.196 9.421 -0.225 RESID 29 (L): N 120.619 120.619 124.578 -3.959 RESID 29 (L): HA 4.982 4.982 5.308 -0.326 RESID 29 (L): C 172.425 172.425 175.621 -3.196 RESID 29 (L): CA 50.185 50.185 53.350 -3.166 RESID 29 (L): CB 37.792 37.792 42.322 -4.530 RESID 29 (L): H 8.329 8.329 9.022 -0.693 RESID 30 (C): N 125.083 125.083 119.376 5.707 RESID 30 (C): HA 5.287 5.287 5.473 -0.185 RESID 30 (C): C 172.146 172.146 174.940 -2.794 RESID 30 (C): CA 50.276 50.276 55.659 -5.383 RESID 30 (C): CB 39.605 39.605 27.935 11.670 RESID 30 (C): H 8.786 8.786 7.928 0.858 RESID 31 (C): N 120.846 120.846 125.951 -5.105 RESID 31 (C): HA 5.666 5.666 5.065 0.601 RESID 31 (C): C 171.511 171.511 174.290 -2.779 RESID 31 (C): CA 53.018 53.018 58.497 -5.479 RESID 31 (C): CB 46.072 46.072 29.266 16.806 RESID 31 (C): H 8.954 8.954 8.354 0.600 N HA C CA CB H RESID 3 (C): -2.631 0.413 -4.820 -5.147 15.903 -0.713 RESID 4 (Y): 0.881 -0.059 -1.216 -2.873 0.764 0.380 RESID 5 (C): -3.728 0.021 -3.167 -4.382 14.927 0.344 RESID 6 (R): -2.330 0.031 -3.862 -3.046 -2.236 0.519 RESID 7 (T): -0.861 -0.306 -1.151 -2.633 -2.420 0.102 RESID 8 (G): 2.733 ----- -3.252 -2.331 ----- 0.325 RESID 9 (R): 0.219 -0.499 0.073 -2.050 -3.650 -0.354 RESID 10 (C): 3.843 -0.298 -3.306 -6.506 2.981 0.273 RESID 11 (A): ----- 0.202 ----- -5.018 -2.247 ----- RESID 12 (T): ----- ----- ----- ----- -1.298 ----- RESID 13 (R): ----- -0.013 ----- -2.414 -3.723 ----- RESID 15 (S): ----- 0.231 ----- ----- -1.401 ----- RESID 16 (L): ----- 0.245 -1.820 -0.785 -3.877 ----- RESID 17 (S): 1.808 0.350 -5.775 -2.540 -1.492 0.254 RESID 18 (G): -1.482 ----- -3.560 -3.813 ----- -0.126 RESID 19 (V): -2.884 -0.319 -2.633 -2.237 -2.084 -0.062 RESID 20 (C): -1.635 0.016 -4.633 -6.460 13.474 0.205 RESID 21 (E): 1.776 0.302 -3.611 -3.917 -4.557 0.171 RESID 22 (I): -1.791 -0.300 -2.842 -2.765 -1.576 -0.192 RESID 23 (S): -0.041 -0.132 -2.665 -3.094 -1.242 0.151 RESID 24 (G): -2.666 ----- -2.640 -2.399 ----- 0.028 RESID 25 (R): -0.373 -0.110 -4.291 -3.165 -1.774 -0.178 RESID 26 (L): -2.257 0.098 -2.352 -2.409 -2.528 -0.500 RESID 27 (Y): 1.201 -0.570 -2.400 -1.972 -3.222 0.213 RESID 28 (R): 0.028 -0.591 -3.177 -1.095 -4.367 -0.225 RESID 29 (L): -3.959 -0.326 -3.196 -3.166 -4.530 -0.693 RESID 30 (C): 5.707 -0.185 -2.794 -5.383 11.670 0.858 RESID 31 (C): -5.105 0.601 -2.779 -5.479 16.806 0.600 DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 24 Average Difference: 0.692 +/- 2.628 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 31 Average Difference: 0.039 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 3.217 ppm Count: 25 Average Difference: 2.986 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 3.630 ppm Count: 27 Average Difference: 3.316 +/- 1.504 ppm DATA CS_STAT_INFO CB RMS: 6.908 ppm Count: 26 Average Difference: -1.027 +/- 6.966 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 24 Average Difference: -0.046 +/- 0.393 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 121.280 -5.694 RESID 2 (T): HA 4.571 4.571 4.704 -0.133 RESID 2 (T): C 170.749 170.749 173.669 -2.920 RESID 2 (T): CA 59.977 59.977 61.731 -1.754 RESID 2 (T): CB 68.060 68.060 68.895 -0.835 RESID 2 (T): H 8.365 8.365 8.827 -0.462 RESID 3 (C): N 122.021 122.021 126.308 -4.287 RESID 3 (C): HA 5.529 5.529 5.398 0.131 RESID 3 (C): C 168.490 168.490 174.087 -5.597 RESID 3 (C): CA 52.424 52.424 57.194 -4.770 RESID 3 (C): CB 47.514 47.514 30.955 16.559 RESID 3 (C): H 8.279 8.279 8.996 -0.717 RESID 4 (Y): N 117.786 117.786 118.460 -0.674 RESID 4 (Y): HA 4.736 4.736 4.867 -0.131 RESID 4 (Y): C 172.133 172.133 173.360 -1.227 RESID 4 (Y): CA 53.772 53.772 56.401 -2.629 RESID 4 (Y): CB 39.602 39.602 39.173 0.429 RESID 4 (Y): H 8.632 8.632 8.353 0.279 RESID 5 (C): N 118.451 118.451 122.118 -3.667 RESID 5 (C): HA 5.397 5.397 5.277 0.120 RESID 5 (C): C 171.739 171.739 174.777 -3.038 RESID 5 (C): CA 53.833 53.833 58.302 -4.469 RESID 5 (C): CB 41.545 41.545 26.623 14.922 RESID 5 (C): H 8.902 8.902 8.561 0.341 RESID 6 (R): N 123.236 123.236 124.448 -1.212 RESID 6 (R): HA 5.018 5.018 5.007 0.011 RESID 6 (R): C 172.945 172.945 176.648 -3.703 RESID 6 (R): CA 51.799 51.799 54.315 -2.516 RESID 6 (R): CB 30.528 30.528 31.959 -1.431 RESID 6 (R): H 9.615 9.615 9.088 0.527 RESID 7 (T): N 113.052 113.052 112.551 0.501 RESID 7 (T): HA 4.349 4.349 4.536 -0.187 RESID 7 (T): C 173.351 173.351 174.733 -1.382 RESID 7 (T): CA 59.780 59.780 62.649 -2.869 RESID 7 (T): CB 66.445 66.445 69.240 -2.795 RESID 7 (T): H 8.713 8.713 8.668 0.045 RESID 8 (G): N 111.886 111.886 108.463 3.423 RESID 8 (G): C 169.531 169.531 172.687 -3.156 RESID 8 (G): CA 41.730 41.730 44.138 -2.408 RESID 8 (G): H 7.884 7.884 7.841 0.043 RESID 9 (R): N 117.348 117.348 119.524 -2.176 RESID 9 (R): HA 4.137 4.137 4.530 -0.393 RESID 9 (R): C 174.633 174.633 174.683 -0.050 RESID 9 (R): CA 53.246 53.246 55.819 -2.573 RESID 9 (R): CB 28.531 28.531 31.674 -3.143 RESID 9 (R): H 8.031 8.031 8.171 -0.140 RESID 10 (C): N 117.348 117.348 113.750 3.598 RESID 10 (C): HA 4.714 4.714 5.027 -0.313 RESID 10 (C): C 172.334 172.334 175.515 -3.181 RESID 10 (C): CA 50.246 50.246 56.169 -5.923 RESID 10 (C): CB 33.460 33.460 31.310 2.150 RESID 10 (C): H 8.583 8.583 8.268 0.315 RESID 11 (A): HA 4.296 4.296 4.153 0.143 RESID 11 (A): CA 49.629 49.629 54.544 -4.915 RESID 11 (A): CB 16.647 16.647 19.024 -2.377 RESID 12 (T): CB 67.089 67.089 69.044 -1.955 RESID 13 (R): HA 4.073 4.073 4.239 -0.166 RESID 13 (R): CA 55.450 55.450 57.425 -1.975 RESID 13 (R): CB 25.699 25.699 30.514 -4.815 RESID 15 (S): HA 4.692 4.692 4.477 0.215 RESID 15 (S): CB 62.241 62.241 63.795 -1.554 RESID 16 (L): HA 4.760 4.760 5.340 -0.580 RESID 16 (L): C 175.052 175.052 175.918 -0.866 RESID 16 (L): CA 54.175 54.175 54.067 0.108 RESID 16 (L): CB 38.191 38.191 43.848 -5.657 RESID 17 (S): N 124.162 124.162 120.383 3.779 RESID 17 (S): HA 5.001 5.001 4.710 0.291 RESID 17 (S): C 169.036 169.036 174.585 -5.549 RESID 17 (S): CA 55.531 55.531 57.888 -2.357 RESID 17 (S): CB 63.316 63.316 64.255 -0.939 RESID 17 (S): H 9.441 9.441 9.216 0.225 RESID 18 (G): N 108.239 108.239 109.447 -1.208 RESID 18 (G): C 168.084 168.084 171.811 -3.727 RESID 18 (G): CA 41.868 41.868 45.415 -3.547 RESID 18 (G): H 7.359 7.359 7.423 -0.064 RESID 19 (V): N 112.833 112.833 114.834 -2.001 RESID 19 (V): HA 5.134 5.134 5.377 -0.243 RESID 19 (V): C 172.336 172.336 174.729 -2.393 RESID 19 (V): CA 57.390 57.390 59.437 -2.047 RESID 19 (V): CB 33.578 33.578 35.534 -1.956 RESID 19 (V): H 8.303 8.303 8.431 -0.128 RESID 20 (C): N 120.436 120.436 120.372 0.064 RESID 20 (C): HA 4.884 4.884 4.924 -0.040 RESID 20 (C): C 169.569 169.569 173.923 -4.354 RESID 20 (C): CA 51.297 51.297 57.459 -6.162 RESID 20 (C): CB 42.803 42.803 29.197 13.606 RESID 20 (C): H 9.245 9.245 9.326 -0.081 RESID 21 (E): N 128.078 128.078 125.550 2.528 RESID 21 (E): HA 5.183 5.183 4.919 0.264 RESID 21 (E): C 172.311 172.311 175.728 -3.417 RESID 21 (E): CA 52.216 52.216 56.222 -4.006 RESID 21 (E): CB 25.376 25.376 30.372 -4.996 RESID 21 (E): H 8.981 8.981 8.662 0.319 RESID 22 (I): N 127.676 127.676 127.776 -0.100 RESID 22 (I): HA 4.245 4.245 4.550 -0.305 RESID 22 (I): C 173.339 173.339 176.083 -2.744 RESID 22 (I): CA 58.037 58.037 60.644 -2.607 RESID 22 (I): CB 38.309 38.309 40.699 -2.390 RESID 22 (I): H 8.884 8.884 9.146 -0.262 RESID 23 (S): N 123.963 123.963 122.003 1.960 RESID 23 (S): HA 4.016 4.016 4.130 -0.114 RESID 23 (S): C 172.285 172.285 175.235 -2.950 RESID 23 (S): CA 56.097 56.097 59.363 -3.266 RESID 23 (S): CB 59.837 59.837 61.765 -1.928 RESID 23 (S): H 9.442 9.442 9.314 0.128 RESID 24 (G): N 104.009 104.009 105.915 -1.906 RESID 24 (G): C 170.889 170.889 173.722 -2.833 RESID 24 (G): CA 42.608 42.608 44.966 -2.358 RESID 24 (G): H 8.570 8.570 8.347 0.223 RESID 25 (R): N 120.867 120.867 120.876 -0.009 RESID 25 (R): HA 4.513 4.513 4.568 -0.055 RESID 25 (R): C 170.369 170.369 174.325 -3.956 RESID 25 (R): CA 51.617 51.617 54.963 -3.346 RESID 25 (R): CB 30.201 30.201 31.904 -1.702 RESID 25 (R): H 7.822 7.822 8.031 -0.209 RESID 26 (L): N 123.477 123.477 127.435 -3.958 RESID 26 (L): HA 4.565 4.565 4.484 0.081 RESID 26 (L): C 173.212 173.212 175.200 -1.988 RESID 26 (L): CA 51.739 51.739 53.365 -1.626 RESID 26 (L): CB 40.261 40.261 42.760 -2.499 RESID 26 (L): H 8.091 8.091 8.608 -0.517 RESID 27 (Y): N 124.804 124.804 127.171 -2.367 RESID 27 (Y): HA 4.460 4.460 4.995 -0.535 RESID 27 (Y): C 172.476 172.476 175.455 -2.979 RESID 27 (Y): CA 54.890 54.890 57.107 -2.217 RESID 27 (Y): CB 37.029 37.029 38.302 -1.273 RESID 27 (Y): H 9.031 9.031 8.870 0.161 RESID 28 (R): N 123.114 123.114 123.033 0.081 RESID 28 (R): HA 4.383 4.383 4.926 -0.543 RESID 28 (R): C 171.981 171.981 175.274 -3.293 RESID 28 (R): CA 53.833 53.833 55.347 -1.514 RESID 28 (R): CB 28.603 28.603 32.489 -3.886 RESID 28 (R): H 9.196 9.196 9.306 -0.110 RESID 29 (L): N 120.619 120.619 122.419 -1.800 RESID 29 (L): HA 4.982 4.982 5.291 -0.309 RESID 29 (L): C 172.425 172.425 175.923 -3.498 RESID 29 (L): CA 50.185 50.185 53.234 -3.049 RESID 29 (L): CB 37.792 37.792 43.909 -6.117 RESID 29 (L): H 8.329 8.329 8.913 -0.584 RESID 30 (C): N 125.083 125.083 117.986 7.097 RESID 30 (C): HA 5.287 5.287 4.973 0.314 RESID 30 (C): C 172.146 172.146 172.571 -0.425 RESID 30 (C): CA 50.276 50.276 56.213 -5.937 RESID 30 (C): CB 39.605 39.605 28.825 10.780 RESID 30 (C): H 8.786 8.786 8.173 0.613 RESID 31 (C): N 120.846 120.846 122.326 -1.480 RESID 31 (C): HA 5.666 5.666 5.146 0.520 RESID 31 (C): C 171.511 171.511 173.005 -1.494 RESID 31 (C): CA 53.018 53.018 58.323 -5.305 RESID 31 (C): CB 46.072 46.072 31.085 14.987 RESID 31 (C): H 8.954 8.954 8.401 0.553 N HA C CA CB H RESID 3 (C): -4.287 0.131 -5.597 -4.770 16.559 -0.717 RESID 4 (Y): -0.674 -0.131 -1.227 -2.629 0.429 0.279 RESID 5 (C): -3.667 0.120 -3.038 -4.469 14.922 0.341 RESID 6 (R): -1.212 0.011 -3.703 -2.516 -1.431 0.527 RESID 7 (T): 0.501 -0.187 -1.382 -2.869 -2.795 0.045 RESID 8 (G): 3.423 ----- -3.156 -2.408 ----- 0.043 RESID 9 (R): -2.176 -0.393 -0.050 -2.573 -3.143 -0.140 RESID 10 (C): 3.598 -0.313 -3.181 -5.923 2.150 0.315 RESID 11 (A): ----- 0.143 ----- -4.915 -2.377 ----- RESID 12 (T): ----- ----- ----- ----- -1.955 ----- RESID 13 (R): ----- -0.166 ----- -1.975 -4.815 ----- RESID 15 (S): ----- 0.215 ----- ----- -1.554 ----- RESID 16 (L): ----- -0.580 -0.866 0.108 -5.657 ----- RESID 17 (S): 3.779 0.291 -5.549 -2.357 -0.939 0.225 RESID 18 (G): -1.208 ----- -3.727 -3.547 ----- -0.064 RESID 19 (V): -2.001 -0.243 -2.393 -2.047 -1.956 -0.128 RESID 20 (C): 0.064 -0.040 -4.354 -6.162 13.606 -0.081 RESID 21 (E): 2.528 0.264 -3.417 -4.006 -4.996 0.319 RESID 22 (I): -0.100 -0.305 -2.744 -2.607 -2.390 -0.262 RESID 23 (S): 1.960 -0.114 -2.950 -3.266 -1.928 0.128 RESID 24 (G): -1.906 ----- -2.833 -2.358 ----- 0.223 RESID 25 (R): -0.009 -0.055 -3.956 -3.346 -1.702 -0.209 RESID 26 (L): -3.958 0.081 -1.988 -1.626 -2.499 -0.517 RESID 27 (Y): -2.367 -0.535 -2.979 -2.217 -1.273 0.161 RESID 28 (R): 0.081 -0.543 -3.293 -1.514 -3.886 -0.110 RESID 29 (L): -1.800 -0.309 -3.498 -3.049 -6.117 -0.584 RESID 30 (C): 7.097 0.314 -0.425 -5.937 10.780 0.613 RESID 31 (C): -1.480 0.520 -1.494 -5.305 14.987 0.553 DATA CS_STAT_INFO N RMS: 2.933 ppm Count: 24 Average Difference: 0.396 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 31 Average Difference: 0.052 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 3.139 ppm Count: 25 Average Difference: 2.829 +/- 1.388 ppm DATA CS_STAT_INFO CA RMS: 3.527 ppm Count: 27 Average Difference: 3.187 +/- 1.542 ppm DATA CS_STAT_INFO CB RMS: 6.843 ppm Count: 26 Average Difference: -0.815 +/- 6.929 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 24 Average Difference: -0.021 +/- 0.361 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 119.815 -4.229 RESID 2 (T): HA 4.571 4.571 4.781 -0.210 RESID 2 (T): C 170.749 170.749 173.408 -2.659 RESID 2 (T): CA 59.977 59.977 62.033 -2.056 RESID 2 (T): CB 68.060 68.060 68.638 -0.578 RESID 2 (T): H 8.365 8.365 8.366 -0.001 RESID 3 (C): N 122.021 122.021 125.880 -3.859 RESID 3 (C): HA 5.529 5.529 5.273 0.256 RESID 3 (C): C 168.490 168.490 173.943 -5.453 RESID 3 (C): CA 52.424 52.424 57.313 -4.889 RESID 3 (C): CB 47.514 47.514 31.575 15.939 RESID 3 (C): H 8.279 8.279 8.993 -0.714 RESID 4 (Y): N 117.786 117.786 117.621 0.165 RESID 4 (Y): HA 4.736 4.736 4.844 -0.108 RESID 4 (Y): C 172.133 172.133 173.257 -1.124 RESID 4 (Y): CA 53.772 53.772 56.553 -2.780 RESID 4 (Y): CB 39.602 39.602 39.005 0.597 RESID 4 (Y): H 8.632 8.632 8.385 0.247 RESID 5 (C): N 118.451 118.451 121.773 -3.322 RESID 5 (C): HA 5.397 5.397 5.222 0.175 RESID 5 (C): C 171.739 171.739 174.935 -3.196 RESID 5 (C): CA 53.833 53.833 58.119 -4.286 RESID 5 (C): CB 41.545 41.545 26.583 14.962 RESID 5 (C): H 8.902 8.902 8.483 0.419 RESID 6 (R): N 123.236 123.236 123.234 0.002 RESID 6 (R): HA 5.018 5.018 4.979 0.039 RESID 6 (R): C 172.945 172.945 176.678 -3.733 RESID 6 (R): CA 51.799 51.799 53.989 -2.190 RESID 6 (R): CB 30.528 30.528 31.703 -1.175 RESID 6 (R): H 9.615 9.615 9.176 0.439 RESID 7 (T): N 113.052 113.052 112.032 1.020 RESID 7 (T): HA 4.349 4.349 4.597 -0.248 RESID 7 (T): C 173.351 173.351 175.052 -1.701 RESID 7 (T): CA 59.780 59.780 62.905 -3.125 RESID 7 (T): CB 66.445 66.445 69.237 -2.792 RESID 7 (T): H 8.713 8.713 8.712 0.001 RESID 8 (G): N 111.886 111.886 110.076 1.810 RESID 8 (G): C 169.531 169.531 173.143 -3.612 RESID 8 (G): CA 41.730 41.730 44.262 -2.532 RESID 8 (G): H 7.884 7.884 8.093 -0.209 RESID 9 (R): N 117.348 117.348 120.008 -2.660 RESID 9 (R): HA 4.137 4.137 4.547 -0.410 RESID 9 (R): C 174.633 174.633 175.297 -0.664 RESID 9 (R): CA 53.246 53.246 54.897 -1.651 RESID 9 (R): CB 28.531 28.531 31.467 -2.936 RESID 9 (R): H 8.031 8.031 7.859 0.172 RESID 10 (C): N 117.348 117.348 113.355 3.993 RESID 10 (C): HA 4.714 4.714 5.054 -0.340 RESID 10 (C): C 172.334 172.334 174.911 -2.577 RESID 10 (C): CA 50.246 50.246 55.653 -5.407 RESID 10 (C): CB 33.460 33.460 31.363 2.097 RESID 10 (C): H 8.583 8.583 8.158 0.425 RESID 11 (A): HA 4.296 4.296 4.344 -0.048 RESID 11 (A): CA 49.629 49.629 53.319 -3.690 RESID 11 (A): CB 16.647 16.647 17.134 -0.487 RESID 12 (T): CB 67.089 67.089 69.342 -2.253 RESID 13 (R): HA 4.073 4.073 3.937 0.136 RESID 13 (R): CA 55.450 55.450 58.983 -3.533 RESID 13 (R): CB 25.699 25.699 28.479 -2.780 RESID 15 (S): HA 4.692 4.692 4.143 0.549 RESID 15 (S): CB 62.241 62.241 61.925 0.317 RESID 16 (L): HA 4.760 4.760 4.590 0.170 RESID 16 (L): C 175.052 175.052 177.605 -2.553 RESID 16 (L): CA 54.175 54.175 55.219 -1.044 RESID 16 (L): CB 38.191 38.191 42.399 -4.208 RESID 17 (S): N 124.162 124.162 121.673 2.489 RESID 17 (S): HA 5.001 5.001 4.652 0.349 RESID 17 (S): C 169.036 169.036 174.656 -5.620 RESID 17 (S): CA 55.531 55.531 58.082 -2.551 RESID 17 (S): CB 63.316 63.316 64.871 -1.555 RESID 17 (S): H 9.441 9.441 9.246 0.195 RESID 18 (G): N 108.239 108.239 109.957 -1.718 RESID 18 (G): C 168.084 168.084 171.788 -3.704 RESID 18 (G): CA 41.868 41.868 45.505 -3.637 RESID 18 (G): H 7.359 7.359 7.443 -0.084 RESID 19 (V): N 112.833 112.833 115.000 -2.167 RESID 19 (V): HA 5.134 5.134 5.418 -0.284 RESID 19 (V): C 172.336 172.336 174.749 -2.413 RESID 19 (V): CA 57.390 57.390 59.249 -1.859 RESID 19 (V): CB 33.578 33.578 35.809 -2.231 RESID 19 (V): H 8.303 8.303 8.438 -0.135 RESID 20 (C): N 120.436 120.436 119.584 0.852 RESID 20 (C): HA 4.884 4.884 4.915 -0.031 RESID 20 (C): C 169.569 169.569 173.711 -4.142 RESID 20 (C): CA 51.297 51.297 57.606 -6.309 RESID 20 (C): CB 42.803 42.803 29.564 13.239 RESID 20 (C): H 9.245 9.245 9.371 -0.126 RESID 21 (E): N 128.078 128.078 125.533 2.545 RESID 21 (E): HA 5.183 5.183 4.768 0.415 RESID 21 (E): C 172.311 172.311 175.704 -3.393 RESID 21 (E): CA 52.216 52.216 56.267 -4.051 RESID 21 (E): CB 25.376 25.376 30.409 -5.033 RESID 21 (E): H 8.981 8.981 8.699 0.282 RESID 22 (I): N 127.676 127.676 128.698 -1.022 RESID 22 (I): HA 4.245 4.245 4.516 -0.271 RESID 22 (I): C 173.339 173.339 176.046 -2.707 RESID 22 (I): CA 58.037 58.037 60.671 -2.634 RESID 22 (I): CB 38.309 38.309 40.166 -1.857 RESID 22 (I): H 8.884 8.884 9.266 -0.382 RESID 23 (S): N 123.963 123.963 123.550 0.413 RESID 23 (S): HA 4.016 4.016 4.123 -0.107 RESID 23 (S): C 172.285 172.285 175.049 -2.764 RESID 23 (S): CA 56.097 56.097 59.561 -3.464 RESID 23 (S): CB 59.837 59.837 62.032 -2.195 RESID 23 (S): H 9.442 9.442 9.412 0.030 RESID 24 (G): N 104.009 104.009 107.274 -3.265 RESID 24 (G): C 170.889 170.889 173.405 -2.516 RESID 24 (G): CA 42.608 42.608 44.686 -2.078 RESID 24 (G): H 8.570 8.570 8.136 0.434 RESID 25 (R): N 120.867 120.867 121.651 -0.784 RESID 25 (R): HA 4.513 4.513 4.570 -0.057 RESID 25 (R): C 170.369 170.369 174.402 -4.033 RESID 25 (R): CA 51.617 51.617 55.086 -3.469 RESID 25 (R): CB 30.201 30.201 31.622 -1.421 RESID 25 (R): H 7.822 7.822 8.030 -0.208 RESID 26 (L): N 123.477 123.477 126.694 -3.217 RESID 26 (L): HA 4.565 4.565 4.364 0.201 RESID 26 (L): C 173.212 173.212 174.890 -1.678 RESID 26 (L): CA 51.739 51.739 53.815 -2.076 RESID 26 (L): CB 40.261 40.261 42.834 -2.573 RESID 26 (L): H 8.091 8.091 8.569 -0.478 RESID 27 (Y): N 124.804 124.804 126.118 -1.314 RESID 27 (Y): HA 4.460 4.460 5.085 -0.625 RESID 27 (Y): C 172.476 172.476 175.236 -2.760 RESID 27 (Y): CA 54.890 54.890 57.009 -2.119 RESID 27 (Y): CB 37.029 37.029 40.024 -2.995 RESID 27 (Y): H 9.031 9.031 9.094 -0.063 RESID 28 (R): N 123.114 123.114 122.903 0.211 RESID 28 (R): HA 4.383 4.383 5.017 -0.634 RESID 28 (R): C 171.981 171.981 175.006 -3.025 RESID 28 (R): CA 53.833 53.833 54.870 -1.036 RESID 28 (R): CB 28.603 28.603 33.198 -4.595 RESID 28 (R): H 9.196 9.196 9.407 -0.211 RESID 29 (L): N 120.619 120.619 123.013 -2.394 RESID 29 (L): HA 4.982 4.982 5.290 -0.308 RESID 29 (L): C 172.425 172.425 175.904 -3.479 RESID 29 (L): CA 50.185 50.185 53.219 -3.034 RESID 29 (L): CB 37.792 37.792 44.028 -6.236 RESID 29 (L): H 8.329 8.329 9.030 -0.701 RESID 30 (C): N 125.083 125.083 118.225 6.858 RESID 30 (C): HA 5.287 5.287 5.623 -0.336 RESID 30 (C): C 172.146 172.146 173.378 -1.232 RESID 30 (C): CA 50.276 50.276 55.805 -5.529 RESID 30 (C): CB 39.605 39.605 29.323 10.282 RESID 30 (C): H 8.786 8.786 8.114 0.673 RESID 31 (C): N 120.846 120.846 123.043 -2.197 RESID 31 (C): HA 5.666 5.666 5.161 0.505 RESID 31 (C): C 171.511 171.511 173.324 -1.813 RESID 31 (C): CA 53.018 53.018 57.766 -4.748 RESID 31 (C): CB 46.072 46.072 30.850 15.222 RESID 31 (C): H 8.954 8.954 8.315 0.639 N HA C CA CB H RESID 3 (C): -3.859 0.256 -5.453 -4.889 15.939 -0.714 RESID 4 (Y): 0.165 -0.108 -1.124 -2.780 0.597 0.247 RESID 5 (C): -3.322 0.175 -3.196 -4.286 14.962 0.419 RESID 6 (R): 0.002 0.039 -3.733 -2.190 -1.175 0.439 RESID 7 (T): 1.020 -0.248 -1.701 -3.125 -2.792 0.001 RESID 8 (G): 1.810 ----- -3.612 -2.532 ----- -0.209 RESID 9 (R): -2.660 -0.410 -0.664 -1.651 -2.936 0.172 RESID 10 (C): 3.993 -0.340 -2.577 -5.407 2.097 0.425 RESID 11 (A): ----- -0.048 ----- -3.690 -0.487 ----- RESID 12 (T): ----- ----- ----- ----- -2.253 ----- RESID 13 (R): ----- 0.136 ----- -3.533 -2.780 ----- RESID 15 (S): ----- 0.549 ----- ----- 0.317 ----- RESID 16 (L): ----- 0.170 -2.553 -1.044 -4.208 ----- RESID 17 (S): 2.489 0.349 -5.620 -2.551 -1.555 0.195 RESID 18 (G): -1.718 ----- -3.704 -3.637 ----- -0.084 RESID 19 (V): -2.167 -0.284 -2.413 -1.859 -2.231 -0.135 RESID 20 (C): 0.852 -0.031 -4.142 -6.309 13.239 -0.126 RESID 21 (E): 2.545 0.415 -3.393 -4.051 -5.033 0.282 RESID 22 (I): -1.022 -0.271 -2.707 -2.634 -1.857 -0.382 RESID 23 (S): 0.413 -0.107 -2.764 -3.464 -2.195 0.030 RESID 24 (G): -3.265 ----- -2.516 -2.078 ----- 0.434 RESID 25 (R): -0.784 -0.057 -4.033 -3.469 -1.421 -0.208 RESID 26 (L): -3.217 0.201 -1.678 -2.076 -2.573 -0.478 RESID 27 (Y): -1.314 -0.625 -2.760 -2.119 -2.995 -0.063 RESID 28 (R): 0.211 -0.634 -3.025 -1.036 -4.595 -0.211 RESID 29 (L): -2.394 -0.308 -3.479 -3.034 -6.236 -0.701 RESID 30 (C): 6.858 -0.336 -1.232 -5.529 10.282 0.673 RESID 31 (C): -2.197 0.505 -1.813 -4.748 15.222 0.639 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 24 Average Difference: 0.491 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 31 Average Difference: 0.027 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 3.134 ppm Count: 25 Average Difference: 2.902 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 3.449 ppm Count: 27 Average Difference: 3.177 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 6.688 ppm Count: 26 Average Difference: -0.952 +/- 6.751 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 24 Average Difference: -0.027 +/- 0.381 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 116.687 -1.101 RESID 2 (T): HA 4.571 4.571 4.748 -0.177 RESID 2 (T): C 170.749 170.749 173.209 -2.460 RESID 2 (T): CA 59.977 59.977 62.373 -2.396 RESID 2 (T): CB 68.060 68.060 69.402 -1.342 RESID 2 (T): H 8.365 8.365 8.543 -0.178 RESID 3 (C): N 122.021 122.021 125.177 -3.156 RESID 3 (C): HA 5.529 5.529 5.218 0.311 RESID 3 (C): C 168.490 168.490 173.896 -5.406 RESID 3 (C): CA 52.424 52.424 57.163 -4.739 RESID 3 (C): CB 47.514 47.514 31.444 16.070 RESID 3 (C): H 8.279 8.279 8.821 -0.542 RESID 4 (Y): N 117.786 117.786 118.074 -0.288 RESID 4 (Y): HA 4.736 4.736 4.880 -0.144 RESID 4 (Y): C 172.133 172.133 173.467 -1.334 RESID 4 (Y): CA 53.772 53.772 56.193 -2.421 RESID 4 (Y): CB 39.602 39.602 39.197 0.405 RESID 4 (Y): H 8.632 8.632 8.308 0.324 RESID 5 (C): N 118.451 118.451 122.195 -3.744 RESID 5 (C): HA 5.397 5.397 5.392 0.005 RESID 5 (C): C 171.739 171.739 175.073 -3.334 RESID 5 (C): CA 53.833 53.833 58.102 -4.269 RESID 5 (C): CB 41.545 41.545 26.680 14.865 RESID 5 (C): H 8.902 8.902 8.577 0.325 RESID 6 (R): N 123.236 123.236 124.961 -1.725 RESID 6 (R): HA 5.018 5.018 4.998 0.020 RESID 6 (R): C 172.945 172.945 176.865 -3.920 RESID 6 (R): CA 51.799 51.799 54.799 -3.000 RESID 6 (R): CB 30.528 30.528 32.131 -1.603 RESID 6 (R): H 9.615 9.615 9.230 0.385 RESID 7 (T): N 113.052 113.052 112.243 0.809 RESID 7 (T): HA 4.349 4.349 4.453 -0.104 RESID 7 (T): C 173.351 173.351 174.699 -1.348 RESID 7 (T): CA 59.780 59.780 62.478 -2.698 RESID 7 (T): CB 66.445 66.445 69.355 -2.910 RESID 7 (T): H 8.713 8.713 8.621 0.092 RESID 8 (G): N 111.886 111.886 108.440 3.446 RESID 8 (G): C 169.531 169.531 172.751 -3.220 RESID 8 (G): CA 41.730 41.730 44.196 -2.466 RESID 8 (G): H 7.884 7.884 7.841 0.043 RESID 9 (R): N 117.348 117.348 119.338 -1.990 RESID 9 (R): HA 4.137 4.137 4.590 -0.453 RESID 9 (R): C 174.633 174.633 174.538 0.095 RESID 9 (R): CA 53.246 53.246 55.620 -2.374 RESID 9 (R): CB 28.531 28.531 31.984 -3.453 RESID 9 (R): H 8.031 8.031 8.166 -0.135 RESID 10 (C): N 117.348 117.348 114.256 3.092 RESID 10 (C): HA 4.714 4.714 4.992 -0.278 RESID 10 (C): C 172.334 172.334 175.213 -2.879 RESID 10 (C): CA 50.246 50.246 56.083 -5.837 RESID 10 (C): CB 33.460 33.460 31.016 2.444 RESID 10 (C): H 8.583 8.583 8.262 0.321 RESID 11 (A): HA 4.296 4.296 4.160 0.136 RESID 11 (A): CA 49.629 49.629 54.459 -4.830 RESID 11 (A): CB 16.647 16.647 19.020 -2.373 RESID 12 (T): CB 67.089 67.089 68.865 -1.776 RESID 13 (R): HA 4.073 4.073 4.372 -0.299 RESID 13 (R): CA 55.450 55.450 56.293 -0.843 RESID 13 (R): CB 25.699 25.699 30.534 -4.835 RESID 15 (S): HA 4.692 4.692 4.469 0.223 RESID 15 (S): CB 62.241 62.241 62.924 -0.683 RESID 16 (L): HA 4.760 4.760 5.274 -0.514 RESID 16 (L): C 175.052 175.052 175.959 -0.907 RESID 16 (L): CA 54.175 54.175 54.140 0.035 RESID 16 (L): CB 38.191 38.191 44.357 -6.166 RESID 17 (S): N 124.162 124.162 120.294 3.868 RESID 17 (S): HA 5.001 5.001 4.782 0.219 RESID 17 (S): C 169.036 169.036 174.818 -5.782 RESID 17 (S): CA 55.531 55.531 57.991 -2.460 RESID 17 (S): CB 63.316 63.316 64.529 -1.213 RESID 17 (S): H 9.441 9.441 9.277 0.164 RESID 18 (G): N 108.239 108.239 109.534 -1.295 RESID 18 (G): C 168.084 168.084 171.640 -3.556 RESID 18 (G): CA 41.868 41.868 45.674 -3.806 RESID 18 (G): H 7.359 7.359 7.472 -0.113 RESID 19 (V): N 112.833 112.833 116.064 -3.231 RESID 19 (V): HA 5.134 5.134 5.378 -0.244 RESID 19 (V): C 172.336 172.336 174.997 -2.661 RESID 19 (V): CA 57.390 57.390 59.741 -2.351 RESID 19 (V): CB 33.578 33.578 35.508 -1.930 RESID 19 (V): H 8.303 8.303 8.348 -0.045 RESID 20 (C): N 120.436 120.436 122.579 -2.143 RESID 20 (C): HA 4.884 4.884 4.871 0.013 RESID 20 (C): C 169.569 169.569 174.363 -4.794 RESID 20 (C): CA 51.297 51.297 57.638 -6.341 RESID 20 (C): CB 42.803 42.803 28.937 13.866 RESID 20 (C): H 9.245 9.245 9.173 0.072 RESID 21 (E): N 128.078 128.078 126.473 1.605 RESID 21 (E): HA 5.183 5.183 4.986 0.197 RESID 21 (E): C 172.311 172.311 175.630 -3.319 RESID 21 (E): CA 52.216 52.216 56.252 -4.037 RESID 21 (E): CB 25.376 25.376 30.035 -4.659 RESID 21 (E): H 8.981 8.981 8.689 0.292 RESID 22 (I): N 127.676 127.676 128.170 -0.494 RESID 22 (I): HA 4.245 4.245 4.521 -0.276 RESID 22 (I): C 173.339 173.339 176.125 -2.786 RESID 22 (I): CA 58.037 58.037 60.651 -2.614 RESID 22 (I): CB 38.309 38.309 40.352 -2.043 RESID 22 (I): H 8.884 8.884 9.172 -0.288 RESID 23 (S): N 123.963 123.963 122.852 1.111 RESID 23 (S): HA 4.016 4.016 4.144 -0.128 RESID 23 (S): C 172.285 172.285 175.137 -2.852 RESID 23 (S): CA 56.097 56.097 59.509 -3.412 RESID 23 (S): CB 59.837 59.837 61.796 -1.959 RESID 23 (S): H 9.442 9.442 9.406 0.036 RESID 24 (G): N 104.009 104.009 106.013 -2.004 RESID 24 (G): C 170.889 170.889 173.698 -2.809 RESID 24 (G): CA 42.608 42.608 44.873 -2.265 RESID 24 (G): H 8.570 8.570 8.329 0.241 RESID 25 (R): N 120.867 120.867 120.887 -0.020 RESID 25 (R): HA 4.513 4.513 4.602 -0.089 RESID 25 (R): C 170.369 170.369 174.398 -4.029 RESID 25 (R): CA 51.617 51.617 54.989 -3.372 RESID 25 (R): CB 30.201 30.201 32.030 -1.829 RESID 25 (R): H 7.822 7.822 8.080 -0.258 RESID 26 (L): N 123.477 123.477 126.270 -2.793 RESID 26 (L): HA 4.565 4.565 4.408 0.157 RESID 26 (L): C 173.212 173.212 174.962 -1.750 RESID 26 (L): CA 51.739 51.739 53.708 -1.969 RESID 26 (L): CB 40.261 40.261 42.686 -2.425 RESID 26 (L): H 8.091 8.091 8.562 -0.471 RESID 27 (Y): N 124.804 124.804 126.403 -1.599 RESID 27 (Y): HA 4.460 4.460 5.204 -0.744 RESID 27 (Y): C 172.476 172.476 175.491 -3.015 RESID 27 (Y): CA 54.890 54.890 56.934 -2.044 RESID 27 (Y): CB 37.029 37.029 39.210 -2.181 RESID 27 (Y): H 9.031 9.031 9.052 -0.021 RESID 28 (R): N 123.114 123.114 122.918 0.196 RESID 28 (R): HA 4.383 4.383 5.054 -0.671 RESID 28 (R): C 171.981 171.981 175.098 -3.117 RESID 28 (R): CA 53.833 53.833 54.998 -1.165 RESID 28 (R): CB 28.603 28.603 33.102 -4.499 RESID 28 (R): H 9.196 9.196 9.321 -0.125 RESID 29 (L): N 120.619 120.619 121.891 -1.272 RESID 29 (L): HA 4.982 4.982 5.377 -0.395 RESID 29 (L): C 172.425 172.425 175.692 -3.267 RESID 29 (L): CA 50.185 50.185 53.114 -2.929 RESID 29 (L): CB 37.792 37.792 44.026 -6.234 RESID 29 (L): H 8.329 8.329 8.853 -0.524 RESID 30 (C): N 125.083 125.083 118.451 6.632 RESID 30 (C): HA 5.287 5.287 4.988 0.299 RESID 30 (C): C 172.146 172.146 173.024 -0.878 RESID 30 (C): CA 50.276 50.276 56.070 -5.794 RESID 30 (C): CB 39.605 39.605 28.652 10.953 RESID 30 (C): H 8.786 8.786 8.129 0.657 RESID 31 (C): N 120.846 120.846 122.356 -1.510 RESID 31 (C): HA 5.666 5.666 5.172 0.494 RESID 31 (C): C 171.511 171.511 173.246 -1.735 RESID 31 (C): CA 53.018 53.018 58.131 -5.113 RESID 31 (C): CB 46.072 46.072 30.911 15.161 RESID 31 (C): H 8.954 8.954 8.386 0.568 N HA C CA CB H RESID 3 (C): -3.156 0.311 -5.406 -4.739 16.070 -0.542 RESID 4 (Y): -0.288 -0.144 -1.334 -2.421 0.405 0.324 RESID 5 (C): -3.744 0.005 -3.334 -4.269 14.865 0.325 RESID 6 (R): -1.725 0.020 -3.920 -3.000 -1.603 0.385 RESID 7 (T): 0.809 -0.104 -1.348 -2.698 -2.910 0.092 RESID 8 (G): 3.446 ----- -3.220 -2.466 ----- 0.043 RESID 9 (R): -1.990 -0.453 0.095 -2.374 -3.453 -0.135 RESID 10 (C): 3.092 -0.278 -2.879 -5.837 2.444 0.321 RESID 11 (A): ----- 0.136 ----- -4.830 -2.373 ----- RESID 12 (T): ----- ----- ----- ----- -1.776 ----- RESID 13 (R): ----- -0.299 ----- -0.843 -4.835 ----- RESID 15 (S): ----- 0.223 ----- ----- -0.683 ----- RESID 16 (L): ----- -0.514 -0.907 0.035 -6.166 ----- RESID 17 (S): 3.868 0.219 -5.782 -2.460 -1.213 0.164 RESID 18 (G): -1.295 ----- -3.556 -3.806 ----- -0.113 RESID 19 (V): -3.231 -0.244 -2.661 -2.351 -1.930 -0.045 RESID 20 (C): -2.143 0.013 -4.794 -6.341 13.866 0.072 RESID 21 (E): 1.605 0.197 -3.319 -4.037 -4.659 0.292 RESID 22 (I): -0.494 -0.276 -2.786 -2.614 -2.043 -0.288 RESID 23 (S): 1.111 -0.128 -2.852 -3.412 -1.959 0.036 RESID 24 (G): -2.004 ----- -2.809 -2.265 ----- 0.241 RESID 25 (R): -0.020 -0.089 -4.029 -3.372 -1.829 -0.258 RESID 26 (L): -2.793 0.157 -1.750 -1.969 -2.425 -0.471 RESID 27 (Y): -1.599 -0.744 -3.015 -2.044 -2.181 -0.021 RESID 28 (R): 0.196 -0.671 -3.117 -1.165 -4.499 -0.125 RESID 29 (L): -1.272 -0.395 -3.267 -2.929 -6.234 -0.524 RESID 30 (C): 6.632 0.299 -0.878 -5.794 10.953 0.657 RESID 31 (C): -1.510 0.494 -1.735 -5.113 15.161 0.568 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 24 Average Difference: 0.317 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 31 Average Difference: 0.068 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 3.152 ppm Count: 25 Average Difference: 2.843 +/- 1.390 ppm DATA CS_STAT_INFO CA RMS: 3.515 ppm Count: 27 Average Difference: 3.167 +/- 1.554 ppm DATA CS_STAT_INFO CB RMS: 6.880 ppm Count: 26 Average Difference: -0.756 +/- 6.974 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 24 Average Difference: -0.034 +/- 0.323 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 116.836 -1.250 RESID 2 (T): HA 4.571 4.571 4.746 -0.175 RESID 2 (T): C 170.749 170.749 173.094 -2.345 RESID 2 (T): CA 59.977 59.977 62.447 -2.470 RESID 2 (T): CB 68.060 68.060 69.458 -1.398 RESID 2 (T): H 8.365 8.365 8.464 -0.099 RESID 3 (C): N 122.021 122.021 125.000 -2.979 RESID 3 (C): HA 5.529 5.529 5.198 0.331 RESID 3 (C): C 168.490 168.490 174.003 -5.513 RESID 3 (C): CA 52.424 52.424 57.296 -4.872 RESID 3 (C): CB 47.514 47.514 31.196 16.318 RESID 3 (C): H 8.279 8.279 8.807 -0.528 RESID 4 (Y): N 117.786 117.786 119.230 -1.444 RESID 4 (Y): HA 4.736 4.736 4.924 -0.188 RESID 4 (Y): C 172.133 172.133 173.525 -1.392 RESID 4 (Y): CA 53.772 53.772 55.993 -2.221 RESID 4 (Y): CB 39.602 39.602 39.342 0.260 RESID 4 (Y): H 8.632 8.632 8.384 0.248 RESID 5 (C): N 118.451 118.451 122.105 -3.654 RESID 5 (C): HA 5.397 5.397 5.329 0.068 RESID 5 (C): C 171.739 171.739 175.047 -3.308 RESID 5 (C): CA 53.833 53.833 58.064 -4.231 RESID 5 (C): CB 41.545 41.545 26.628 14.917 RESID 5 (C): H 8.902 8.902 8.583 0.319 RESID 6 (R): N 123.236 123.236 125.302 -2.066 RESID 6 (R): HA 5.018 5.018 4.970 0.048 RESID 6 (R): C 172.945 172.945 176.820 -3.875 RESID 6 (R): CA 51.799 51.799 55.017 -3.218 RESID 6 (R): CB 30.528 30.528 31.734 -1.206 RESID 6 (R): H 9.615 9.615 9.188 0.427 RESID 7 (T): N 113.052 113.052 113.242 -0.190 RESID 7 (T): HA 4.349 4.349 4.386 -0.037 RESID 7 (T): C 173.351 173.351 174.825 -1.474 RESID 7 (T): CA 59.780 59.780 62.869 -3.089 RESID 7 (T): CB 66.445 66.445 69.088 -2.643 RESID 7 (T): H 8.713 8.713 8.678 0.035 RESID 8 (G): N 111.886 111.886 108.778 3.108 RESID 8 (G): C 169.531 169.531 172.586 -3.055 RESID 8 (G): CA 41.730 41.730 44.932 -3.202 RESID 8 (G): H 7.884 7.884 7.844 0.040 RESID 9 (R): N 117.348 117.348 118.900 -1.552 RESID 9 (R): HA 4.137 4.137 4.600 -0.463 RESID 9 (R): C 174.633 174.633 174.035 0.598 RESID 9 (R): CA 53.246 53.246 55.692 -2.446 RESID 9 (R): CB 28.531 28.531 32.190 -3.659 RESID 9 (R): H 8.031 8.031 8.119 -0.088 RESID 10 (C): N 117.348 117.348 112.245 5.103 RESID 10 (C): HA 4.714 4.714 4.964 -0.250 RESID 10 (C): C 172.334 172.334 174.282 -1.948 RESID 10 (C): CA 50.246 50.246 57.059 -6.813 RESID 10 (C): CB 33.460 33.460 31.165 2.295 RESID 10 (C): H 8.583 8.583 8.102 0.481 RESID 11 (A): HA 4.296 4.296 4.413 -0.117 RESID 11 (A): CA 49.629 49.629 53.235 -3.606 RESID 11 (A): CB 16.647 16.647 17.432 -0.785 RESID 12 (T): CB 67.089 67.089 69.268 -2.179 RESID 13 (R): HA 4.073 4.073 3.886 0.187 RESID 13 (R): CA 55.450 55.450 58.850 -3.400 RESID 13 (R): CB 25.699 25.699 28.341 -2.642 RESID 15 (S): HA 4.692 4.692 4.516 0.176 RESID 15 (S): CB 62.241 62.241 63.885 -1.644 RESID 16 (L): HA 4.760 4.760 5.237 -0.477 RESID 16 (L): C 175.052 175.052 175.602 -0.550 RESID 16 (L): CA 54.175 54.175 54.180 -0.005 RESID 16 (L): CB 38.191 38.191 44.651 -6.460 RESID 17 (S): N 124.162 124.162 120.594 3.568 RESID 17 (S): HA 5.001 5.001 4.704 0.297 RESID 17 (S): C 169.036 169.036 174.604 -5.568 RESID 17 (S): CA 55.531 55.531 58.269 -2.738 RESID 17 (S): CB 63.316 63.316 64.900 -1.584 RESID 17 (S): H 9.441 9.441 9.123 0.318 RESID 18 (G): N 108.239 108.239 110.230 -1.991 RESID 18 (G): C 168.084 168.084 171.769 -3.685 RESID 18 (G): CA 41.868 41.868 45.658 -3.790 RESID 18 (G): H 7.359 7.359 7.497 -0.138 RESID 19 (V): N 112.833 112.833 115.889 -3.056 RESID 19 (V): HA 5.134 5.134 5.412 -0.278 RESID 19 (V): C 172.336 172.336 174.857 -2.521 RESID 19 (V): CA 57.390 57.390 59.270 -1.881 RESID 19 (V): CB 33.578 33.578 35.489 -1.911 RESID 19 (V): H 8.303 8.303 8.378 -0.075 RESID 20 (C): N 120.436 120.436 120.738 -0.302 RESID 20 (C): HA 4.884 4.884 4.894 -0.010 RESID 20 (C): C 169.569 169.569 174.404 -4.835 RESID 20 (C): CA 51.297 51.297 57.691 -6.394 RESID 20 (C): CB 42.803 42.803 28.926 13.877 RESID 20 (C): H 9.245 9.245 9.177 0.068 RESID 21 (E): N 128.078 128.078 126.525 1.553 RESID 21 (E): HA 5.183 5.183 5.028 0.155 RESID 21 (E): C 172.311 172.311 175.658 -3.347 RESID 21 (E): CA 52.216 52.216 56.352 -4.136 RESID 21 (E): CB 25.376 25.376 30.093 -4.717 RESID 21 (E): H 8.981 8.981 8.656 0.325 RESID 22 (I): N 127.676 127.676 127.764 -0.088 RESID 22 (I): HA 4.245 4.245 4.551 -0.306 RESID 22 (I): C 173.339 173.339 176.097 -2.758 RESID 22 (I): CA 58.037 58.037 60.639 -2.602 RESID 22 (I): CB 38.309 38.309 40.822 -2.513 RESID 22 (I): H 8.884 8.884 9.268 -0.384 RESID 23 (S): N 123.963 123.963 122.454 1.509 RESID 23 (S): HA 4.016 4.016 4.136 -0.120 RESID 23 (S): C 172.285 172.285 175.087 -2.802 RESID 23 (S): CA 56.097 56.097 59.440 -3.343 RESID 23 (S): CB 59.837 59.837 61.954 -2.117 RESID 23 (S): H 9.442 9.442 9.291 0.151 RESID 24 (G): N 104.009 104.009 107.362 -3.353 RESID 24 (G): C 170.889 170.889 173.368 -2.479 RESID 24 (G): CA 42.608 42.608 44.744 -2.136 RESID 24 (G): H 8.570 8.570 8.247 0.323 RESID 25 (R): N 120.867 120.867 121.143 -0.276 RESID 25 (R): HA 4.513 4.513 4.611 -0.098 RESID 25 (R): C 170.369 170.369 174.360 -3.991 RESID 25 (R): CA 51.617 51.617 54.917 -3.300 RESID 25 (R): CB 30.201 30.201 32.091 -1.890 RESID 25 (R): H 7.822 7.822 8.055 -0.233 RESID 26 (L): N 123.477 123.477 126.943 -3.466 RESID 26 (L): HA 4.565 4.565 4.506 0.059 RESID 26 (L): C 173.212 173.212 175.185 -1.973 RESID 26 (L): CA 51.739 51.739 53.460 -1.721 RESID 26 (L): CB 40.261 40.261 42.674 -2.413 RESID 26 (L): H 8.091 8.091 8.569 -0.478 RESID 27 (Y): N 124.804 124.804 126.386 -1.582 RESID 27 (Y): HA 4.460 4.460 5.162 -0.702 RESID 27 (Y): C 172.476 172.476 175.477 -3.001 RESID 27 (Y): CA 54.890 54.890 57.029 -2.139 RESID 27 (Y): CB 37.029 37.029 39.595 -2.566 RESID 27 (Y): H 9.031 9.031 8.902 0.129 RESID 28 (R): N 123.114 123.114 122.538 0.576 RESID 28 (R): HA 4.383 4.383 5.005 -0.622 RESID 28 (R): C 171.981 171.981 175.089 -3.108 RESID 28 (R): CA 53.833 53.833 54.834 -1.001 RESID 28 (R): CB 28.603 28.603 33.311 -4.708 RESID 28 (R): H 9.196 9.196 9.377 -0.181 RESID 29 (L): N 120.619 120.619 122.437 -1.818 RESID 29 (L): HA 4.982 4.982 5.261 -0.279 RESID 29 (L): C 172.425 172.425 175.723 -3.298 RESID 29 (L): CA 50.185 50.185 53.236 -3.051 RESID 29 (L): CB 37.792 37.792 43.043 -5.251 RESID 29 (L): H 8.329 8.329 8.751 -0.422 RESID 30 (C): N 125.083 125.083 119.169 5.914 RESID 30 (C): HA 5.287 5.287 4.987 0.300 RESID 30 (C): C 172.146 172.146 173.152 -1.006 RESID 30 (C): CA 50.276 50.276 55.940 -5.664 RESID 30 (C): CB 39.605 39.605 27.418 12.187 RESID 30 (C): H 8.786 8.786 8.242 0.544 RESID 31 (C): N 120.846 120.846 123.878 -3.032 RESID 31 (C): HA 5.666 5.666 4.995 0.671 RESID 31 (C): C 171.511 171.511 173.141 -1.630 RESID 31 (C): CA 53.018 53.018 58.034 -5.016 RESID 31 (C): CB 46.072 46.072 30.669 15.403 RESID 31 (C): H 8.954 8.954 8.484 0.470 N HA C CA CB H RESID 3 (C): -2.979 0.331 -5.513 -4.872 16.318 -0.528 RESID 4 (Y): -1.444 -0.188 -1.392 -2.221 0.260 0.248 RESID 5 (C): -3.654 0.068 -3.308 -4.231 14.917 0.319 RESID 6 (R): -2.066 0.048 -3.875 -3.218 -1.206 0.427 RESID 7 (T): -0.190 -0.037 -1.474 -3.089 -2.643 0.035 RESID 8 (G): 3.108 ----- -3.055 -3.202 ----- 0.040 RESID 9 (R): -1.552 -0.463 0.598 -2.446 -3.659 -0.088 RESID 10 (C): 5.103 -0.250 -1.948 -6.813 2.295 0.481 RESID 11 (A): ----- -0.117 ----- -3.606 -0.785 ----- RESID 12 (T): ----- ----- ----- ----- -2.179 ----- RESID 13 (R): ----- 0.187 ----- -3.400 -2.642 ----- RESID 15 (S): ----- 0.176 ----- ----- -1.644 ----- RESID 16 (L): ----- -0.477 -0.550 -0.005 -6.460 ----- RESID 17 (S): 3.568 0.297 -5.568 -2.738 -1.584 0.318 RESID 18 (G): -1.991 ----- -3.685 -3.790 ----- -0.138 RESID 19 (V): -3.056 -0.278 -2.521 -1.881 -1.911 -0.075 RESID 20 (C): -0.302 -0.010 -4.835 -6.394 13.877 0.068 RESID 21 (E): 1.553 0.155 -3.347 -4.136 -4.717 0.325 RESID 22 (I): -0.088 -0.306 -2.758 -2.602 -2.513 -0.384 RESID 23 (S): 1.509 -0.120 -2.802 -3.343 -2.117 0.151 RESID 24 (G): -3.353 ----- -2.479 -2.136 ----- 0.323 RESID 25 (R): -0.276 -0.098 -3.991 -3.300 -1.890 -0.233 RESID 26 (L): -3.466 0.059 -1.973 -1.721 -2.413 -0.478 RESID 27 (Y): -1.582 -0.702 -3.001 -2.139 -2.566 0.129 RESID 28 (R): 0.576 -0.622 -3.108 -1.001 -4.708 -0.181 RESID 29 (L): -1.818 -0.279 -3.298 -3.051 -5.251 -0.422 RESID 30 (C): 5.914 0.300 -1.006 -5.664 12.187 0.544 RESID 31 (C): -3.032 0.671 -1.630 -5.016 15.403 0.470 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 24 Average Difference: 0.449 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 31 Average Difference: 0.038 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 3.098 ppm Count: 25 Average Difference: 2.755 +/- 1.446 ppm DATA CS_STAT_INFO CA RMS: 3.609 ppm Count: 27 Average Difference: 3.277 +/- 1.540 ppm DATA CS_STAT_INFO CB RMS: 6.956 ppm Count: 26 Average Difference: -0.884 +/- 7.036 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 24 Average Difference: -0.052 +/- 0.319 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 117.862 -2.276 RESID 2 (T): HA 4.571 4.571 4.784 -0.213 RESID 2 (T): C 170.749 170.749 173.258 -2.509 RESID 2 (T): CA 59.977 59.977 62.035 -2.058 RESID 2 (T): CB 68.060 68.060 68.614 -0.554 RESID 2 (T): H 8.365 8.365 8.580 -0.215 RESID 3 (C): N 122.021 122.021 125.924 -3.903 RESID 3 (C): HA 5.529 5.529 5.220 0.309 RESID 3 (C): C 168.490 168.490 174.106 -5.616 RESID 3 (C): CA 52.424 52.424 57.421 -4.997 RESID 3 (C): CB 47.514 47.514 31.217 16.297 RESID 3 (C): H 8.279 8.279 9.009 -0.730 RESID 4 (Y): N 117.786 117.786 118.791 -1.005 RESID 4 (Y): HA 4.736 4.736 4.876 -0.140 RESID 4 (Y): C 172.133 172.133 173.446 -1.313 RESID 4 (Y): CA 53.772 53.772 56.279 -2.507 RESID 4 (Y): CB 39.602 39.602 39.228 0.374 RESID 4 (Y): H 8.632 8.632 8.254 0.378 RESID 5 (C): N 118.451 118.451 122.228 -3.777 RESID 5 (C): HA 5.397 5.397 5.315 0.082 RESID 5 (C): C 171.739 171.739 175.023 -3.284 RESID 5 (C): CA 53.833 53.833 58.006 -4.173 RESID 5 (C): CB 41.545 41.545 26.667 14.878 RESID 5 (C): H 8.902 8.902 8.603 0.299 RESID 6 (R): N 123.236 123.236 125.494 -2.258 RESID 6 (R): HA 5.018 5.018 4.872 0.146 RESID 6 (R): C 172.945 172.945 176.713 -3.768 RESID 6 (R): CA 51.799 51.799 54.956 -3.157 RESID 6 (R): CB 30.528 30.528 31.684 -1.156 RESID 6 (R): H 9.615 9.615 9.203 0.412 RESID 7 (T): N 113.052 113.052 113.327 -0.275 RESID 7 (T): HA 4.349 4.349 4.378 -0.029 RESID 7 (T): C 173.351 173.351 174.776 -1.425 RESID 7 (T): CA 59.780 59.780 62.525 -2.745 RESID 7 (T): CB 66.445 66.445 68.972 -2.526 RESID 7 (T): H 8.713 8.713 8.706 0.007 RESID 8 (G): N 111.886 111.886 108.986 2.900 RESID 8 (G): C 169.531 169.531 172.446 -2.915 RESID 8 (G): CA 41.730 41.730 45.061 -3.331 RESID 8 (G): H 7.884 7.884 7.873 0.011 RESID 9 (R): N 117.348 117.348 118.949 -1.601 RESID 9 (R): HA 4.137 4.137 4.684 -0.547 RESID 9 (R): C 174.633 174.633 174.101 0.532 RESID 9 (R): CA 53.246 53.246 55.423 -2.177 RESID 9 (R): CB 28.531 28.531 32.543 -4.012 RESID 9 (R): H 8.031 8.031 8.117 -0.086 RESID 10 (C): N 117.348 117.348 112.784 4.564 RESID 10 (C): HA 4.714 4.714 5.028 -0.314 RESID 10 (C): C 172.334 172.334 174.986 -2.652 RESID 10 (C): CA 50.246 50.246 56.617 -6.371 RESID 10 (C): CB 33.460 33.460 31.343 2.117 RESID 10 (C): H 8.583 8.583 8.117 0.466 RESID 11 (A): HA 4.296 4.296 4.365 -0.069 RESID 11 (A): CA 49.629 49.629 53.174 -3.545 RESID 11 (A): CB 16.647 16.647 17.137 -0.491 RESID 12 (T): CB 67.089 67.089 68.998 -1.909 RESID 13 (R): HA 4.073 4.073 3.846 0.227 RESID 13 (R): CA 55.450 55.450 59.159 -3.709 RESID 13 (R): CB 25.699 25.699 28.263 -2.564 RESID 15 (S): HA 4.692 4.692 4.413 0.279 RESID 15 (S): CB 62.241 62.241 62.893 -0.652 RESID 16 (L): HA 4.760 4.760 5.179 -0.419 RESID 16 (L): C 175.052 175.052 176.142 -1.090 RESID 16 (L): CA 54.175 54.175 54.125 0.050 RESID 16 (L): CB 38.191 38.191 44.809 -6.618 RESID 17 (S): N 124.162 124.162 120.810 3.352 RESID 17 (S): HA 5.001 5.001 4.707 0.294 RESID 17 (S): C 169.036 169.036 174.564 -5.528 RESID 17 (S): CA 55.531 55.531 57.954 -2.423 RESID 17 (S): CB 63.316 63.316 64.303 -0.987 RESID 17 (S): H 9.441 9.441 9.376 0.065 RESID 18 (G): N 108.239 108.239 109.214 -0.975 RESID 18 (G): C 168.084 168.084 171.670 -3.586 RESID 18 (G): CA 41.868 41.868 45.518 -3.650 RESID 18 (G): H 7.359 7.359 7.470 -0.111 RESID 19 (V): N 112.833 112.833 114.877 -2.044 RESID 19 (V): HA 5.134 5.134 5.406 -0.272 RESID 19 (V): C 172.336 172.336 174.933 -2.597 RESID 19 (V): CA 57.390 57.390 59.162 -1.772 RESID 19 (V): CB 33.578 33.578 35.344 -1.766 RESID 19 (V): H 8.303 8.303 8.315 -0.012 RESID 20 (C): N 120.436 120.436 120.670 -0.234 RESID 20 (C): HA 4.884 4.884 4.925 -0.041 RESID 20 (C): C 169.569 169.569 173.620 -4.051 RESID 20 (C): CA 51.297 51.297 57.470 -6.173 RESID 20 (C): CB 42.803 42.803 29.771 13.032 RESID 20 (C): H 9.245 9.245 9.390 -0.145 RESID 21 (E): N 128.078 128.078 125.690 2.388 RESID 21 (E): HA 5.183 5.183 4.830 0.353 RESID 21 (E): C 172.311 172.311 175.721 -3.410 RESID 21 (E): CA 52.216 52.216 56.177 -3.961 RESID 21 (E): CB 25.376 25.376 30.215 -4.839 RESID 21 (E): H 8.981 8.981 8.728 0.253 RESID 22 (I): N 127.676 127.676 128.138 -0.462 RESID 22 (I): HA 4.245 4.245 4.512 -0.267 RESID 22 (I): C 173.339 173.339 176.056 -2.717 RESID 22 (I): CA 58.037 58.037 60.715 -2.678 RESID 22 (I): CB 38.309 38.309 40.156 -1.847 RESID 22 (I): H 8.884 8.884 9.123 -0.239 RESID 23 (S): N 123.963 123.963 122.970 0.993 RESID 23 (S): HA 4.016 4.016 4.152 -0.136 RESID 23 (S): C 172.285 172.285 174.982 -2.697 RESID 23 (S): CA 56.097 56.097 59.461 -3.364 RESID 23 (S): CB 59.837 59.837 61.760 -1.923 RESID 23 (S): H 9.442 9.442 9.357 0.085 RESID 24 (G): N 104.009 104.009 105.921 -1.912 RESID 24 (G): C 170.889 170.889 173.751 -2.862 RESID 24 (G): CA 42.608 42.608 44.894 -2.286 RESID 24 (G): H 8.570 8.570 8.313 0.257 RESID 25 (R): N 120.867 120.867 121.868 -1.001 RESID 25 (R): HA 4.513 4.513 4.503 0.010 RESID 25 (R): C 170.369 170.369 174.436 -4.067 RESID 25 (R): CA 51.617 51.617 55.137 -3.520 RESID 25 (R): CB 30.201 30.201 31.257 -1.056 RESID 25 (R): H 7.822 7.822 8.000 -0.178 RESID 26 (L): N 123.477 123.477 127.543 -4.066 RESID 26 (L): HA 4.565 4.565 4.371 0.194 RESID 26 (L): C 173.212 173.212 175.157 -1.945 RESID 26 (L): CA 51.739 51.739 53.663 -1.924 RESID 26 (L): CB 40.261 40.261 42.412 -2.151 RESID 26 (L): H 8.091 8.091 8.638 -0.547 RESID 27 (Y): N 124.804 124.804 126.971 -2.167 RESID 27 (Y): HA 4.460 4.460 5.097 -0.637 RESID 27 (Y): C 172.476 172.476 175.535 -3.059 RESID 27 (Y): CA 54.890 54.890 57.387 -2.497 RESID 27 (Y): CB 37.029 37.029 39.377 -2.348 RESID 27 (Y): H 9.031 9.031 9.149 -0.118 RESID 28 (R): N 123.114 123.114 122.621 0.493 RESID 28 (R): HA 4.383 4.383 5.095 -0.712 RESID 28 (R): C 171.981 171.981 175.064 -3.083 RESID 28 (R): CA 53.833 53.833 54.831 -0.998 RESID 28 (R): CB 28.603 28.603 33.347 -4.744 RESID 28 (R): H 9.196 9.196 9.362 -0.166 RESID 29 (L): N 120.619 120.619 121.318 -0.699 RESID 29 (L): HA 4.982 4.982 5.354 -0.372 RESID 29 (L): C 172.425 172.425 175.785 -3.360 RESID 29 (L): CA 50.185 50.185 53.041 -2.856 RESID 29 (L): CB 37.792 37.792 44.610 -6.818 RESID 29 (L): H 8.329 8.329 8.937 -0.608 RESID 30 (C): N 125.083 125.083 118.324 6.759 RESID 30 (C): HA 5.287 5.287 4.915 0.372 RESID 30 (C): C 172.146 172.146 172.952 -0.806 RESID 30 (C): CA 50.276 50.276 56.240 -5.964 RESID 30 (C): CB 39.605 39.605 28.352 11.253 RESID 30 (C): H 8.786 8.786 8.156 0.630 RESID 31 (C): N 120.846 120.846 123.701 -2.855 RESID 31 (C): HA 5.666 5.666 5.100 0.566 RESID 31 (C): C 171.511 171.511 173.733 -2.222 RESID 31 (C): CA 53.018 53.018 58.110 -5.092 RESID 31 (C): CB 46.072 46.072 30.781 15.291 RESID 31 (C): H 8.954 8.954 8.783 0.171 N HA C CA CB H RESID 3 (C): -3.903 0.309 -5.616 -4.997 16.297 -0.730 RESID 4 (Y): -1.005 -0.140 -1.313 -2.507 0.374 0.378 RESID 5 (C): -3.777 0.082 -3.284 -4.173 14.878 0.299 RESID 6 (R): -2.258 0.146 -3.768 -3.157 -1.156 0.412 RESID 7 (T): -0.275 -0.029 -1.425 -2.745 -2.526 0.007 RESID 8 (G): 2.900 ----- -2.915 -3.331 ----- 0.011 RESID 9 (R): -1.601 -0.547 0.532 -2.177 -4.012 -0.086 RESID 10 (C): 4.564 -0.314 -2.652 -6.371 2.117 0.466 RESID 11 (A): ----- -0.069 ----- -3.545 -0.491 ----- RESID 12 (T): ----- ----- ----- ----- -1.909 ----- RESID 13 (R): ----- 0.227 ----- -3.709 -2.564 ----- RESID 15 (S): ----- 0.279 ----- ----- -0.652 ----- RESID 16 (L): ----- -0.419 -1.090 0.050 -6.618 ----- RESID 17 (S): 3.352 0.294 -5.528 -2.423 -0.987 0.065 RESID 18 (G): -0.975 ----- -3.586 -3.650 ----- -0.111 RESID 19 (V): -2.044 -0.272 -2.597 -1.772 -1.766 -0.012 RESID 20 (C): -0.234 -0.041 -4.051 -6.173 13.032 -0.145 RESID 21 (E): 2.388 0.353 -3.410 -3.961 -4.839 0.253 RESID 22 (I): -0.462 -0.267 -2.717 -2.678 -1.847 -0.239 RESID 23 (S): 0.993 -0.136 -2.697 -3.364 -1.923 0.085 RESID 24 (G): -1.912 ----- -2.862 -2.286 ----- 0.257 RESID 25 (R): -1.001 0.010 -4.067 -3.520 -1.056 -0.178 RESID 26 (L): -4.066 0.194 -1.945 -1.924 -2.151 -0.547 RESID 27 (Y): -2.167 -0.637 -3.059 -2.497 -2.348 -0.118 RESID 28 (R): 0.493 -0.712 -3.083 -0.998 -4.744 -0.166 RESID 29 (L): -0.699 -0.372 -3.360 -2.856 -6.818 -0.608 RESID 30 (C): 6.759 0.372 -0.806 -5.964 11.253 0.630 RESID 31 (C): -2.855 0.566 -2.222 -5.092 15.291 0.171 DATA CS_STAT_INFO N RMS: 2.711 ppm Count: 24 Average Difference: 0.419 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 31 Average Difference: 0.026 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 3.103 ppm Count: 25 Average Difference: 2.801 +/- 1.362 ppm DATA CS_STAT_INFO CA RMS: 3.580 ppm Count: 27 Average Difference: 3.255 +/- 1.519 ppm DATA CS_STAT_INFO CB RMS: 6.837 ppm Count: 26 Average Difference: -0.934 +/- 6.907 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 24 Average Difference: 0.005 +/- 0.336 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 120.922 -5.336 RESID 2 (T): HA 4.571 4.571 4.742 -0.171 RESID 2 (T): C 170.749 170.749 173.502 -2.753 RESID 2 (T): CA 59.977 59.977 62.011 -2.034 RESID 2 (T): CB 68.060 68.060 68.414 -0.354 RESID 2 (T): H 8.365 8.365 8.856 -0.491 RESID 3 (C): N 122.021 122.021 126.536 -4.515 RESID 3 (C): HA 5.529 5.529 4.842 0.687 RESID 3 (C): C 168.490 168.490 174.192 -5.702 RESID 3 (C): CA 52.424 52.424 57.682 -5.258 RESID 3 (C): CB 47.514 47.514 30.698 16.817 RESID 3 (C): H 8.279 8.279 8.986 -0.707 RESID 4 (Y): N 117.786 117.786 118.980 -1.194 RESID 4 (Y): HA 4.736 4.736 4.840 -0.104 RESID 4 (Y): C 172.133 172.133 173.422 -1.289 RESID 4 (Y): CA 53.772 53.772 56.438 -2.666 RESID 4 (Y): CB 39.602 39.602 39.045 0.557 RESID 4 (Y): H 8.632 8.632 8.223 0.409 RESID 5 (C): N 118.451 118.451 122.245 -3.794 RESID 5 (C): HA 5.397 5.397 5.359 0.038 RESID 5 (C): C 171.739 171.739 175.135 -3.396 RESID 5 (C): CA 53.833 53.833 58.060 -4.227 RESID 5 (C): CB 41.545 41.545 26.806 14.739 RESID 5 (C): H 8.902 8.902 8.553 0.349 RESID 6 (R): N 123.236 123.236 125.541 -2.305 RESID 6 (R): HA 5.018 5.018 4.862 0.156 RESID 6 (R): C 172.945 172.945 176.784 -3.839 RESID 6 (R): CA 51.799 51.799 54.975 -3.176 RESID 6 (R): CB 30.528 30.528 31.861 -1.333 RESID 6 (R): H 9.615 9.615 9.174 0.441 RESID 7 (T): N 113.052 113.052 112.273 0.779 RESID 7 (T): HA 4.349 4.349 4.276 0.073 RESID 7 (T): C 173.351 173.351 174.830 -1.479 RESID 7 (T): CA 59.780 59.780 63.072 -3.292 RESID 7 (T): CB 66.445 66.445 69.144 -2.700 RESID 7 (T): H 8.713 8.713 8.536 0.177 RESID 8 (G): N 111.886 111.886 108.502 3.384 RESID 8 (G): C 169.531 169.531 172.578 -3.047 RESID 8 (G): CA 41.730 41.730 44.595 -2.865 RESID 8 (G): H 7.884 7.884 7.819 0.065 RESID 9 (R): N 117.348 117.348 118.823 -1.475 RESID 9 (R): HA 4.137 4.137 4.939 -0.802 RESID 9 (R): C 174.633 174.633 175.026 -0.393 RESID 9 (R): CA 53.246 53.246 55.505 -2.259 RESID 9 (R): CB 28.531 28.531 32.361 -3.830 RESID 9 (R): H 8.031 8.031 8.176 -0.145 RESID 10 (C): N 117.348 117.348 114.052 3.296 RESID 10 (C): HA 4.714 4.714 5.108 -0.394 RESID 10 (C): C 172.334 172.334 175.453 -3.119 RESID 10 (C): CA 50.246 50.246 56.219 -5.973 RESID 10 (C): CB 33.460 33.460 31.006 2.454 RESID 10 (C): H 8.583 8.583 8.011 0.572 RESID 11 (A): HA 4.296 4.296 4.100 0.196 RESID 11 (A): CA 49.629 49.629 54.667 -5.038 RESID 11 (A): CB 16.647 16.647 18.758 -2.111 RESID 12 (T): CB 67.089 67.089 69.459 -2.370 RESID 13 (R): HA 4.073 4.073 3.829 0.244 RESID 13 (R): CA 55.450 55.450 57.417 -1.967 RESID 13 (R): CB 25.699 25.699 29.533 -3.834 RESID 15 (S): HA 4.692 4.692 4.451 0.241 RESID 15 (S): CB 62.241 62.241 62.780 -0.539 RESID 16 (L): HA 4.760 4.760 5.325 -0.565 RESID 16 (L): C 175.052 175.052 176.207 -1.155 RESID 16 (L): CA 54.175 54.175 54.090 0.085 RESID 16 (L): CB 38.191 38.191 44.489 -6.298 RESID 17 (S): N 124.162 124.162 120.859 3.303 RESID 17 (S): HA 5.001 5.001 4.740 0.261 RESID 17 (S): C 169.036 169.036 174.896 -5.860 RESID 17 (S): CA 55.531 55.531 58.141 -2.610 RESID 17 (S): CB 63.316 63.316 64.391 -1.075 RESID 17 (S): H 9.441 9.441 9.251 0.190 RESID 18 (G): N 108.239 108.239 109.339 -1.100 RESID 18 (G): C 168.084 168.084 171.732 -3.648 RESID 18 (G): CA 41.868 41.868 45.363 -3.495 RESID 18 (G): H 7.359 7.359 7.432 -0.073 RESID 19 (V): N 112.833 112.833 114.710 -1.877 RESID 19 (V): HA 5.134 5.134 5.421 -0.287 RESID 19 (V): C 172.336 172.336 174.755 -2.419 RESID 19 (V): CA 57.390 57.390 59.345 -1.955 RESID 19 (V): CB 33.578 33.578 35.639 -2.061 RESID 19 (V): H 8.303 8.303 8.403 -0.100 RESID 20 (C): N 120.436 120.436 120.262 0.174 RESID 20 (C): HA 4.884 4.884 4.933 -0.049 RESID 20 (C): C 169.569 169.569 173.822 -4.253 RESID 20 (C): CA 51.297 51.297 57.465 -6.168 RESID 20 (C): CB 42.803 42.803 29.457 13.346 RESID 20 (C): H 9.245 9.245 9.377 -0.132 RESID 21 (E): N 128.078 128.078 125.757 2.321 RESID 21 (E): HA 5.183 5.183 4.880 0.303 RESID 21 (E): C 172.311 172.311 175.758 -3.447 RESID 21 (E): CA 52.216 52.216 56.311 -4.095 RESID 21 (E): CB 25.376 25.376 30.529 -5.154 RESID 21 (E): H 8.981 8.981 8.680 0.301 RESID 22 (I): N 127.676 127.676 128.426 -0.750 RESID 22 (I): HA 4.245 4.245 4.514 -0.269 RESID 22 (I): C 173.339 173.339 175.925 -2.586 RESID 22 (I): CA 58.037 58.037 60.673 -2.636 RESID 22 (I): CB 38.309 38.309 40.499 -2.190 RESID 22 (I): H 8.884 8.884 9.293 -0.409 RESID 23 (S): N 123.963 123.963 123.077 0.886 RESID 23 (S): HA 4.016 4.016 4.137 -0.121 RESID 23 (S): C 172.285 172.285 175.075 -2.790 RESID 23 (S): CA 56.097 56.097 59.478 -3.381 RESID 23 (S): CB 59.837 59.837 61.740 -1.903 RESID 23 (S): H 9.442 9.442 9.367 0.075 RESID 24 (G): N 104.009 104.009 105.937 -1.928 RESID 24 (G): C 170.889 170.889 173.705 -2.816 RESID 24 (G): CA 42.608 42.608 44.791 -2.183 RESID 24 (G): H 8.570 8.570 8.277 0.293 RESID 25 (R): N 120.867 120.867 121.477 -0.610 RESID 25 (R): HA 4.513 4.513 4.588 -0.075 RESID 25 (R): C 170.369 170.369 174.533 -4.164 RESID 25 (R): CA 51.617 51.617 55.192 -3.575 RESID 25 (R): CB 30.201 30.201 31.756 -1.555 RESID 25 (R): H 7.822 7.822 7.962 -0.140 RESID 26 (L): N 123.477 123.477 126.734 -3.257 RESID 26 (L): HA 4.565 4.565 4.436 0.129 RESID 26 (L): C 173.212 173.212 174.895 -1.683 RESID 26 (L): CA 51.739 51.739 53.685 -1.946 RESID 26 (L): CB 40.261 40.261 42.994 -2.733 RESID 26 (L): H 8.091 8.091 8.572 -0.481 RESID 27 (Y): N 124.804 124.804 126.096 -1.292 RESID 27 (Y): HA 4.460 4.460 5.278 -0.818 RESID 27 (Y): C 172.476 172.476 175.448 -2.972 RESID 27 (Y): CA 54.890 54.890 56.971 -2.081 RESID 27 (Y): CB 37.029 37.029 39.808 -2.779 RESID 27 (Y): H 9.031 9.031 9.071 -0.040 RESID 28 (R): N 123.114 123.114 122.629 0.485 RESID 28 (R): HA 4.383 4.383 5.168 -0.785 RESID 28 (R): C 171.981 171.981 175.061 -3.080 RESID 28 (R): CA 53.833 53.833 54.668 -0.835 RESID 28 (R): CB 28.603 28.603 33.488 -4.885 RESID 28 (R): H 9.196 9.196 9.371 -0.175 RESID 29 (L): N 120.619 120.619 121.604 -0.985 RESID 29 (L): HA 4.982 4.982 5.204 -0.222 RESID 29 (L): C 172.425 172.425 175.606 -3.181 RESID 29 (L): CA 50.185 50.185 53.250 -3.065 RESID 29 (L): CB 37.792 37.792 43.666 -5.873 RESID 29 (L): H 8.329 8.329 8.719 -0.390 RESID 30 (C): N 125.083 125.083 118.862 6.221 RESID 30 (C): HA 5.287 5.287 4.914 0.373 RESID 30 (C): C 172.146 172.146 172.977 -0.831 RESID 30 (C): CA 50.276 50.276 56.300 -6.024 RESID 30 (C): CB 39.605 39.605 27.842 11.763 RESID 30 (C): H 8.786 8.786 8.206 0.580 RESID 31 (C): N 120.846 120.846 123.418 -2.572 RESID 31 (C): HA 5.666 5.666 5.009 0.657 RESID 31 (C): C 171.511 171.511 173.854 -2.343 RESID 31 (C): CA 53.018 53.018 58.126 -5.107 RESID 31 (C): CB 46.072 46.072 30.167 15.905 RESID 31 (C): H 8.954 8.954 8.621 0.333 N HA C CA CB H RESID 3 (C): -4.515 0.687 -5.702 -5.258 16.817 -0.707 RESID 4 (Y): -1.194 -0.104 -1.289 -2.666 0.557 0.409 RESID 5 (C): -3.794 0.038 -3.396 -4.227 14.739 0.349 RESID 6 (R): -2.305 0.156 -3.839 -3.176 -1.333 0.441 RESID 7 (T): 0.779 0.073 -1.479 -3.292 -2.700 0.177 RESID 8 (G): 3.384 ----- -3.047 -2.865 ----- 0.065 RESID 9 (R): -1.475 -0.802 -0.393 -2.259 -3.830 -0.145 RESID 10 (C): 3.296 -0.394 -3.119 -5.973 2.454 0.572 RESID 11 (A): ----- 0.196 ----- -5.038 -2.111 ----- RESID 12 (T): ----- ----- ----- ----- -2.370 ----- RESID 13 (R): ----- 0.244 ----- -1.967 -3.834 ----- RESID 15 (S): ----- 0.241 ----- ----- -0.539 ----- RESID 16 (L): ----- -0.565 -1.155 0.085 -6.298 ----- RESID 17 (S): 3.303 0.261 -5.860 -2.610 -1.075 0.190 RESID 18 (G): -1.100 ----- -3.648 -3.495 ----- -0.073 RESID 19 (V): -1.877 -0.287 -2.419 -1.955 -2.061 -0.100 RESID 20 (C): 0.174 -0.049 -4.253 -6.168 13.346 -0.132 RESID 21 (E): 2.321 0.303 -3.447 -4.095 -5.154 0.301 RESID 22 (I): -0.750 -0.269 -2.586 -2.636 -2.190 -0.409 RESID 23 (S): 0.886 -0.121 -2.790 -3.381 -1.903 0.075 RESID 24 (G): -1.928 ----- -2.816 -2.183 ----- 0.293 RESID 25 (R): -0.610 -0.075 -4.164 -3.575 -1.555 -0.140 RESID 26 (L): -3.257 0.129 -1.683 -1.946 -2.733 -0.481 RESID 27 (Y): -1.292 -0.818 -2.972 -2.081 -2.779 -0.040 RESID 28 (R): 0.485 -0.785 -3.080 -0.835 -4.885 -0.175 RESID 29 (L): -0.985 -0.222 -3.181 -3.065 -5.873 -0.390 RESID 30 (C): 6.221 0.373 -0.831 -6.024 11.763 0.580 RESID 31 (C): -2.572 0.657 -2.343 -5.107 15.905 0.333 DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 24 Average Difference: 0.506 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 31 Average Difference: 0.031 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 3.171 ppm Count: 25 Average Difference: 2.890 +/- 1.332 ppm DATA CS_STAT_INFO CA RMS: 3.601 ppm Count: 27 Average Difference: 3.253 +/- 1.574 ppm DATA CS_STAT_INFO CB RMS: 7.019 ppm Count: 26 Average Difference: -0.846 +/- 7.105 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 24 Average Difference: -0.021 +/- 0.355 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 119.197 -3.611 RESID 2 (T): HA 4.571 4.571 4.760 -0.189 RESID 2 (T): C 170.749 170.749 173.506 -2.757 RESID 2 (T): CA 59.977 59.977 62.276 -2.299 RESID 2 (T): CB 68.060 68.060 68.899 -0.839 RESID 2 (T): H 8.365 8.365 8.671 -0.306 RESID 3 (C): N 122.021 122.021 124.561 -2.540 RESID 3 (C): HA 5.529 5.529 5.137 0.392 RESID 3 (C): C 168.490 168.490 173.560 -5.070 RESID 3 (C): CA 52.424 52.424 57.144 -4.720 RESID 3 (C): CB 47.514 47.514 31.474 16.040 RESID 3 (C): H 8.279 8.279 8.937 -0.658 RESID 4 (Y): N 117.786 117.786 117.432 0.354 RESID 4 (Y): HA 4.736 4.736 4.871 -0.135 RESID 4 (Y): C 172.133 172.133 173.428 -1.295 RESID 4 (Y): CA 53.772 53.772 56.387 -2.615 RESID 4 (Y): CB 39.602 39.602 39.088 0.514 RESID 4 (Y): H 8.632 8.632 8.269 0.363 RESID 5 (C): N 118.451 118.451 122.016 -3.565 RESID 5 (C): HA 5.397 5.397 5.372 0.025 RESID 5 (C): C 171.739 171.739 175.036 -3.297 RESID 5 (C): CA 53.833 53.833 58.108 -4.275 RESID 5 (C): CB 41.545 41.545 26.674 14.871 RESID 5 (C): H 8.902 8.902 8.538 0.364 RESID 6 (R): N 123.236 123.236 126.350 -3.114 RESID 6 (R): HA 5.018 5.018 4.869 0.149 RESID 6 (R): C 172.945 172.945 176.679 -3.734 RESID 6 (R): CA 51.799 51.799 54.891 -3.092 RESID 6 (R): CB 30.528 30.528 32.211 -1.683 RESID 6 (R): H 9.615 9.615 9.226 0.389 RESID 7 (T): N 113.052 113.052 113.424 -0.372 RESID 7 (T): HA 4.349 4.349 4.601 -0.252 RESID 7 (T): C 173.351 173.351 174.769 -1.418 RESID 7 (T): CA 59.780 59.780 62.517 -2.737 RESID 7 (T): CB 66.445 66.445 69.447 -3.002 RESID 7 (T): H 8.713 8.713 8.641 0.072 RESID 8 (G): N 111.886 111.886 109.094 2.792 RESID 8 (G): C 169.531 169.531 172.781 -3.250 RESID 8 (G): CA 41.730 41.730 44.333 -2.603 RESID 8 (G): H 7.884 7.884 7.617 0.267 RESID 9 (R): N 117.348 117.348 118.928 -1.580 RESID 9 (R): HA 4.137 4.137 4.560 -0.423 RESID 9 (R): C 174.633 174.633 175.210 -0.577 RESID 9 (R): CA 53.246 53.246 55.602 -2.356 RESID 9 (R): CB 28.531 28.531 32.182 -3.651 RESID 9 (R): H 8.031 8.031 8.446 -0.415 RESID 10 (C): N 117.348 117.348 116.169 1.179 RESID 10 (C): HA 4.714 4.714 5.054 -0.340 RESID 10 (C): C 172.334 172.334 175.366 -3.032 RESID 10 (C): CA 50.246 50.246 55.867 -5.621 RESID 10 (C): CB 33.460 33.460 30.836 2.624 RESID 10 (C): H 8.583 8.583 8.259 0.324 RESID 11 (A): HA 4.296 4.296 4.225 0.071 RESID 11 (A): CA 49.629 49.629 54.247 -4.618 RESID 11 (A): CB 16.647 16.647 19.201 -2.554 RESID 12 (T): CB 67.089 67.089 68.997 -1.908 RESID 13 (R): HA 4.073 4.073 4.257 -0.184 RESID 13 (R): CA 55.450 55.450 56.316 -0.866 RESID 13 (R): CB 25.699 25.699 31.074 -5.375 RESID 15 (S): HA 4.692 4.692 4.470 0.222 RESID 15 (S): CB 62.241 62.241 62.873 -0.632 RESID 16 (L): HA 4.760 4.760 5.214 -0.454 RESID 16 (L): C 175.052 175.052 176.068 -1.016 RESID 16 (L): CA 54.175 54.175 54.001 0.174 RESID 16 (L): CB 38.191 38.191 44.442 -6.251 RESID 17 (S): N 124.162 124.162 121.060 3.102 RESID 17 (S): HA 5.001 5.001 4.688 0.314 RESID 17 (S): C 169.036 169.036 174.989 -5.953 RESID 17 (S): CA 55.531 55.531 58.288 -2.757 RESID 17 (S): CB 63.316 63.316 64.282 -0.966 RESID 17 (S): H 9.441 9.441 9.232 0.209 RESID 18 (G): N 108.239 108.239 109.554 -1.315 RESID 18 (G): C 168.084 168.084 171.868 -3.784 RESID 18 (G): CA 41.868 41.868 45.386 -3.518 RESID 18 (G): H 7.359 7.359 7.493 -0.134 RESID 19 (V): N 112.833 112.833 115.138 -2.305 RESID 19 (V): HA 5.134 5.134 5.412 -0.278 RESID 19 (V): C 172.336 172.336 174.719 -2.383 RESID 19 (V): CA 57.390 57.390 58.653 -1.263 RESID 19 (V): CB 33.578 33.578 35.107 -1.529 RESID 19 (V): H 8.303 8.303 8.343 -0.040 RESID 20 (C): N 120.436 120.436 120.313 0.123 RESID 20 (C): HA 4.884 4.884 4.947 -0.063 RESID 20 (C): C 169.569 169.569 173.624 -4.055 RESID 20 (C): CA 51.297 51.297 57.686 -6.389 RESID 20 (C): CB 42.803 42.803 29.841 12.962 RESID 20 (C): H 9.245 9.245 9.382 -0.137 RESID 21 (E): N 128.078 128.078 125.506 2.572 RESID 21 (E): HA 5.183 5.183 4.916 0.267 RESID 21 (E): C 172.311 172.311 175.753 -3.442 RESID 21 (E): CA 52.216 52.216 56.285 -4.069 RESID 21 (E): CB 25.376 25.376 30.564 -5.189 RESID 21 (E): H 8.981 8.981 8.670 0.311 RESID 22 (I): N 127.676 127.676 128.170 -0.494 RESID 22 (I): HA 4.245 4.245 4.540 -0.295 RESID 22 (I): C 173.339 173.339 175.995 -2.656 RESID 22 (I): CA 58.037 58.037 60.685 -2.648 RESID 22 (I): CB 38.309 38.309 40.630 -2.321 RESID 22 (I): H 8.884 8.884 9.237 -0.353 RESID 23 (S): N 123.963 123.963 122.476 1.487 RESID 23 (S): HA 4.016 4.016 4.158 -0.142 RESID 23 (S): C 172.285 172.285 175.109 -2.824 RESID 23 (S): CA 56.097 56.097 59.534 -3.437 RESID 23 (S): CB 59.837 59.837 61.965 -2.128 RESID 23 (S): H 9.442 9.442 9.397 0.045 RESID 24 (G): N 104.009 104.009 106.145 -2.136 RESID 24 (G): C 170.889 170.889 173.741 -2.852 RESID 24 (G): CA 42.608 42.608 44.739 -2.131 RESID 24 (G): H 8.570 8.570 8.304 0.266 RESID 25 (R): N 120.867 120.867 121.403 -0.536 RESID 25 (R): HA 4.513 4.513 4.597 -0.084 RESID 25 (R): C 170.369 170.369 174.476 -4.107 RESID 25 (R): CA 51.617 51.617 54.809 -3.192 RESID 25 (R): CB 30.201 30.201 32.114 -1.913 RESID 25 (R): H 7.822 7.822 7.922 -0.100 RESID 26 (L): N 123.477 123.477 124.943 -1.466 RESID 26 (L): HA 4.565 4.565 4.377 0.188 RESID 26 (L): C 173.212 173.212 174.921 -1.709 RESID 26 (L): CA 51.739 51.739 53.840 -2.101 RESID 26 (L): CB 40.261 40.261 42.971 -2.710 RESID 26 (L): H 8.091 8.091 8.456 -0.365 RESID 27 (Y): N 124.804 124.804 125.306 -0.502 RESID 27 (Y): HA 4.460 4.460 5.177 -0.717 RESID 27 (Y): C 172.476 172.476 175.302 -2.826 RESID 27 (Y): CA 54.890 54.890 56.798 -1.908 RESID 27 (Y): CB 37.029 37.029 39.663 -2.634 RESID 27 (Y): H 9.031 9.031 8.928 0.103 RESID 28 (R): N 123.114 123.114 122.659 0.455 RESID 28 (R): HA 4.383 4.383 5.155 -0.772 RESID 28 (R): C 171.981 171.981 175.032 -3.051 RESID 28 (R): CA 53.833 53.833 54.849 -1.016 RESID 28 (R): CB 28.603 28.603 33.427 -4.824 RESID 28 (R): H 9.196 9.196 9.397 -0.201 RESID 29 (L): N 120.619 120.619 120.921 -0.302 RESID 29 (L): HA 4.982 4.982 5.403 -0.421 RESID 29 (L): C 172.425 172.425 175.855 -3.430 RESID 29 (L): CA 50.185 50.185 53.055 -2.870 RESID 29 (L): CB 37.792 37.792 44.735 -6.943 RESID 29 (L): H 8.329 8.329 8.869 -0.540 RESID 30 (C): N 125.083 125.083 117.335 7.748 RESID 30 (C): HA 5.287 5.287 4.924 0.363 RESID 30 (C): C 172.146 172.146 172.624 -0.478 RESID 30 (C): CA 50.276 50.276 56.438 -6.162 RESID 30 (C): CB 39.605 39.605 29.654 9.951 RESID 30 (C): H 8.786 8.786 8.170 0.616 RESID 31 (C): N 120.846 120.846 122.283 -1.437 RESID 31 (C): HA 5.666 5.666 4.673 0.993 RESID 31 (C): C 171.511 171.511 173.566 -2.055 RESID 31 (C): CA 53.018 53.018 58.292 -5.274 RESID 31 (C): CB 46.072 46.072 30.137 15.935 RESID 31 (C): H 8.954 8.954 8.855 0.099 N HA C CA CB H RESID 3 (C): -2.540 0.392 -5.070 -4.720 16.040 -0.658 RESID 4 (Y): 0.354 -0.135 -1.295 -2.615 0.514 0.363 RESID 5 (C): -3.565 0.025 -3.297 -4.275 14.871 0.364 RESID 6 (R): -3.114 0.149 -3.734 -3.092 -1.683 0.389 RESID 7 (T): -0.372 -0.252 -1.418 -2.737 -3.002 0.072 RESID 8 (G): 2.792 ----- -3.250 -2.603 ----- 0.267 RESID 9 (R): -1.580 -0.423 -0.577 -2.356 -3.651 -0.415 RESID 10 (C): 1.179 -0.340 -3.032 -5.621 2.624 0.324 RESID 11 (A): ----- 0.071 ----- -4.618 -2.554 ----- RESID 12 (T): ----- ----- ----- ----- -1.908 ----- RESID 13 (R): ----- -0.184 ----- -0.866 -5.375 ----- RESID 15 (S): ----- 0.222 ----- ----- -0.632 ----- RESID 16 (L): ----- -0.454 -1.016 0.174 -6.251 ----- RESID 17 (S): 3.102 0.314 -5.953 -2.757 -0.966 0.209 RESID 18 (G): -1.315 ----- -3.784 -3.518 ----- -0.134 RESID 19 (V): -2.305 -0.278 -2.383 -1.263 -1.529 -0.040 RESID 20 (C): 0.123 -0.063 -4.055 -6.389 12.962 -0.137 RESID 21 (E): 2.572 0.267 -3.442 -4.069 -5.189 0.311 RESID 22 (I): -0.494 -0.295 -2.656 -2.648 -2.321 -0.353 RESID 23 (S): 1.487 -0.142 -2.824 -3.437 -2.128 0.045 RESID 24 (G): -2.136 ----- -2.852 -2.131 ----- 0.266 RESID 25 (R): -0.536 -0.084 -4.107 -3.192 -1.913 -0.100 RESID 26 (L): -1.466 0.188 -1.709 -2.101 -2.710 -0.365 RESID 27 (Y): -0.502 -0.717 -2.826 -1.908 -2.634 0.103 RESID 28 (R): 0.455 -0.772 -3.051 -1.016 -4.824 -0.201 RESID 29 (L): -0.302 -0.421 -3.430 -2.870 -6.943 -0.540 RESID 30 (C): 7.748 0.363 -0.478 -6.162 9.951 0.616 RESID 31 (C): -1.437 0.993 -2.055 -5.274 15.935 0.099 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 24 Average Difference: 0.228 +/- 2.537 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 31 Average Difference: 0.053 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 3.118 ppm Count: 25 Average Difference: 2.842 +/- 1.310 ppm DATA CS_STAT_INFO CA RMS: 3.503 ppm Count: 27 Average Difference: 3.125 +/- 1.615 ppm DATA CS_STAT_INFO CB RMS: 6.907 ppm Count: 26 Average Difference: -0.609 +/- 7.017 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 24 Average Difference: -0.007 +/- 0.333 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 119.603 -4.017 RESID 2 (T): HA 4.571 4.571 4.693 -0.122 RESID 2 (T): C 170.749 170.749 173.444 -2.695 RESID 2 (T): CA 59.977 59.977 62.355 -2.378 RESID 2 (T): CB 68.060 68.060 68.508 -0.448 RESID 2 (T): H 8.365 8.365 8.716 -0.351 RESID 3 (C): N 122.021 122.021 125.950 -3.929 RESID 3 (C): HA 5.529 5.529 5.548 -0.019 RESID 3 (C): C 168.490 168.490 173.948 -5.458 RESID 3 (C): CA 52.424 52.424 57.488 -5.064 RESID 3 (C): CB 47.514 47.514 31.927 15.587 RESID 3 (C): H 8.279 8.279 8.878 -0.599 RESID 4 (Y): N 117.786 117.786 118.172 -0.386 RESID 4 (Y): HA 4.736 4.736 4.868 -0.132 RESID 4 (Y): C 172.133 172.133 173.222 -1.089 RESID 4 (Y): CA 53.772 53.772 56.353 -2.581 RESID 4 (Y): CB 39.602 39.602 39.041 0.561 RESID 4 (Y): H 8.632 8.632 8.351 0.281 RESID 5 (C): N 118.451 118.451 122.084 -3.633 RESID 5 (C): HA 5.397 5.397 5.468 -0.071 RESID 5 (C): C 171.739 171.739 175.160 -3.421 RESID 5 (C): CA 53.833 53.833 58.060 -4.227 RESID 5 (C): CB 41.545 41.545 26.746 14.799 RESID 5 (C): H 8.902 8.902 8.569 0.333 RESID 6 (R): N 123.236 123.236 125.322 -2.086 RESID 6 (R): HA 5.018 5.018 4.982 0.036 RESID 6 (R): C 172.945 172.945 176.874 -3.929 RESID 6 (R): CA 51.799 51.799 54.922 -3.123 RESID 6 (R): CB 30.528 30.528 31.787 -1.259 RESID 6 (R): H 9.615 9.615 9.225 0.390 RESID 7 (T): N 113.052 113.052 112.324 0.728 RESID 7 (T): HA 4.349 4.349 4.447 -0.098 RESID 7 (T): C 173.351 173.351 174.879 -1.528 RESID 7 (T): CA 59.780 59.780 62.746 -2.966 RESID 7 (T): CB 66.445 66.445 69.200 -2.755 RESID 7 (T): H 8.713 8.713 8.594 0.119 RESID 8 (G): N 111.886 111.886 108.771 3.115 RESID 8 (G): C 169.531 169.531 172.637 -3.106 RESID 8 (G): CA 41.730 41.730 44.933 -3.203 RESID 8 (G): H 7.884 7.884 7.873 0.011 RESID 9 (R): N 117.348 117.348 119.034 -1.686 RESID 9 (R): HA 4.137 4.137 4.628 -0.491 RESID 9 (R): C 174.633 174.633 173.979 0.654 RESID 9 (R): CA 53.246 53.246 55.660 -2.414 RESID 9 (R): CB 28.531 28.531 32.327 -3.796 RESID 9 (R): H 8.031 8.031 8.096 -0.065 RESID 10 (C): N 117.348 117.348 113.613 3.735 RESID 10 (C): HA 4.714 4.714 5.103 -0.389 RESID 10 (C): C 172.334 172.334 175.357 -3.023 RESID 10 (C): CA 50.246 50.246 56.877 -6.631 RESID 10 (C): CB 33.460 33.460 30.737 2.723 RESID 10 (C): H 8.583 8.583 7.957 0.626 RESID 11 (A): HA 4.296 4.296 4.223 0.073 RESID 11 (A): CA 49.629 49.629 54.368 -4.739 RESID 11 (A): CB 16.647 16.647 19.185 -2.538 RESID 12 (T): CB 67.089 67.089 68.420 -1.331 RESID 13 (R): HA 4.073 4.073 4.311 -0.238 RESID 13 (R): CA 55.450 55.450 55.975 -0.525 RESID 13 (R): CB 25.699 25.699 28.941 -3.241 RESID 15 (S): HA 4.692 4.692 4.417 0.275 RESID 15 (S): CB 62.241 62.241 62.668 -0.427 RESID 16 (L): HA 4.760 4.760 5.151 -0.391 RESID 16 (L): C 175.052 175.052 176.556 -1.504 RESID 16 (L): CA 54.175 54.175 54.005 0.170 RESID 16 (L): CB 38.191 38.191 44.384 -6.193 RESID 17 (S): N 124.162 124.162 121.025 3.137 RESID 17 (S): HA 5.001 5.001 4.650 0.351 RESID 17 (S): C 169.036 169.036 174.699 -5.663 RESID 17 (S): CA 55.531 55.531 58.081 -2.550 RESID 17 (S): CB 63.316 63.316 64.184 -0.868 RESID 17 (S): H 9.441 9.441 9.330 0.111 RESID 18 (G): N 108.239 108.239 109.182 -0.943 RESID 18 (G): C 168.084 168.084 171.685 -3.601 RESID 18 (G): CA 41.868 41.868 45.476 -3.608 RESID 18 (G): H 7.359 7.359 7.441 -0.082 RESID 19 (V): N 112.833 112.833 114.991 -2.158 RESID 19 (V): HA 5.134 5.134 5.416 -0.282 RESID 19 (V): C 172.336 172.336 174.981 -2.645 RESID 19 (V): CA 57.390 57.390 59.146 -1.756 RESID 19 (V): CB 33.578 33.578 35.238 -1.660 RESID 19 (V): H 8.303 8.303 8.320 -0.017 RESID 20 (C): N 120.436 120.436 120.899 -0.463 RESID 20 (C): HA 4.884 4.884 4.924 -0.040 RESID 20 (C): C 169.569 169.569 173.674 -4.105 RESID 20 (C): CA 51.297 51.297 57.463 -6.166 RESID 20 (C): CB 42.803 42.803 29.776 13.027 RESID 20 (C): H 9.245 9.245 9.385 -0.140 RESID 21 (E): N 128.078 128.078 125.668 2.410 RESID 21 (E): HA 5.183 5.183 4.972 0.211 RESID 21 (E): C 172.311 172.311 175.743 -3.432 RESID 21 (E): CA 52.216 52.216 56.212 -3.996 RESID 21 (E): CB 25.376 25.376 30.337 -4.961 RESID 21 (E): H 8.981 8.981 8.710 0.271 RESID 22 (I): N 127.676 127.676 127.876 -0.200 RESID 22 (I): HA 4.245 4.245 4.543 -0.298 RESID 22 (I): C 173.339 173.339 176.242 -2.903 RESID 22 (I): CA 58.037 58.037 60.679 -2.642 RESID 22 (I): CB 38.309 38.309 40.484 -2.175 RESID 22 (I): H 8.884 8.884 9.226 -0.342 RESID 23 (S): N 123.963 123.963 122.548 1.415 RESID 23 (S): HA 4.016 4.016 4.132 -0.116 RESID 23 (S): C 172.285 172.285 175.002 -2.717 RESID 23 (S): CA 56.097 56.097 59.630 -3.533 RESID 23 (S): CB 59.837 59.837 62.016 -2.179 RESID 23 (S): H 9.442 9.442 9.315 0.127 RESID 24 (G): N 104.009 104.009 107.417 -3.408 RESID 24 (G): C 170.889 170.889 173.268 -2.379 RESID 24 (G): CA 42.608 42.608 44.686 -2.078 RESID 24 (G): H 8.570 8.570 8.164 0.406 RESID 25 (R): N 120.867 120.867 120.605 0.262 RESID 25 (R): HA 4.513 4.513 4.646 -0.133 RESID 25 (R): C 170.369 170.369 174.132 -3.763 RESID 25 (R): CA 51.617 51.617 54.791 -3.174 RESID 25 (R): CB 30.201 30.201 32.383 -2.182 RESID 25 (R): H 7.822 7.822 8.139 -0.317 RESID 26 (L): N 123.477 123.477 126.626 -3.149 RESID 26 (L): HA 4.565 4.565 4.401 0.164 RESID 26 (L): C 173.212 173.212 174.940 -1.728 RESID 26 (L): CA 51.739 51.739 53.719 -1.980 RESID 26 (L): CB 40.261 40.261 42.506 -2.245 RESID 26 (L): H 8.091 8.091 8.554 -0.463 RESID 27 (Y): N 124.804 124.804 126.722 -1.918 RESID 27 (Y): HA 4.460 4.460 5.214 -0.754 RESID 27 (Y): C 172.476 172.476 175.512 -3.036 RESID 27 (Y): CA 54.890 54.890 57.010 -2.120 RESID 27 (Y): CB 37.029 37.029 39.608 -2.579 RESID 27 (Y): H 9.031 9.031 9.143 -0.112 RESID 28 (R): N 123.114 123.114 122.822 0.292 RESID 28 (R): HA 4.383 4.383 5.114 -0.731 RESID 28 (R): C 171.981 171.981 175.142 -3.161 RESID 28 (R): CA 53.833 53.833 54.797 -0.964 RESID 28 (R): CB 28.603 28.603 33.254 -4.651 RESID 28 (R): H 9.196 9.196 9.401 -0.205 RESID 29 (L): N 120.619 120.619 122.459 -1.840 RESID 29 (L): HA 4.982 4.982 5.277 -0.295 RESID 29 (L): C 172.425 172.425 175.842 -3.417 RESID 29 (L): CA 50.185 50.185 53.295 -3.110 RESID 29 (L): CB 37.792 37.792 43.712 -5.920 RESID 29 (L): H 8.329 8.329 8.952 -0.623 RESID 30 (C): N 125.083 125.083 119.896 5.187 RESID 30 (C): HA 5.287 5.287 5.157 0.130 RESID 30 (C): C 172.146 172.146 174.125 -1.979 RESID 30 (C): CA 50.276 50.276 56.453 -6.177 RESID 30 (C): CB 39.605 39.605 28.196 11.409 RESID 30 (C): H 8.786 8.786 8.213 0.573 RESID 31 (C): N 120.846 120.846 124.106 -3.260 RESID 31 (C): HA 5.666 5.666 5.271 0.395 RESID 31 (C): C 171.511 171.511 174.946 -3.435 RESID 31 (C): CA 53.018 53.018 58.461 -5.443 RESID 31 (C): CB 46.072 46.072 28.865 17.207 RESID 31 (C): H 8.954 8.954 8.787 0.167 N HA C CA CB H RESID 3 (C): -3.929 -0.019 -5.458 -5.064 15.587 -0.599 RESID 4 (Y): -0.386 -0.132 -1.089 -2.581 0.561 0.281 RESID 5 (C): -3.633 -0.071 -3.421 -4.227 14.799 0.333 RESID 6 (R): -2.086 0.036 -3.929 -3.123 -1.259 0.390 RESID 7 (T): 0.728 -0.098 -1.528 -2.966 -2.755 0.119 RESID 8 (G): 3.115 ----- -3.106 -3.203 ----- 0.011 RESID 9 (R): -1.686 -0.491 0.654 -2.414 -3.796 -0.065 RESID 10 (C): 3.735 -0.389 -3.023 -6.631 2.723 0.626 RESID 11 (A): ----- 0.073 ----- -4.739 -2.538 ----- RESID 12 (T): ----- ----- ----- ----- -1.331 ----- RESID 13 (R): ----- -0.238 ----- -0.525 -3.241 ----- RESID 15 (S): ----- 0.275 ----- ----- -0.427 ----- RESID 16 (L): ----- -0.391 -1.504 0.170 -6.193 ----- RESID 17 (S): 3.137 0.351 -5.663 -2.550 -0.868 0.111 RESID 18 (G): -0.943 ----- -3.601 -3.608 ----- -0.082 RESID 19 (V): -2.158 -0.282 -2.645 -1.756 -1.660 -0.017 RESID 20 (C): -0.463 -0.040 -4.105 -6.166 13.027 -0.140 RESID 21 (E): 2.410 0.211 -3.432 -3.996 -4.961 0.271 RESID 22 (I): -0.200 -0.298 -2.903 -2.642 -2.175 -0.342 RESID 23 (S): 1.415 -0.116 -2.717 -3.533 -2.179 0.127 RESID 24 (G): -3.408 ----- -2.379 -2.078 ----- 0.406 RESID 25 (R): 0.262 -0.133 -3.763 -3.174 -2.182 -0.317 RESID 26 (L): -3.149 0.164 -1.728 -1.980 -2.245 -0.463 RESID 27 (Y): -1.918 -0.754 -3.036 -2.120 -2.579 -0.112 RESID 28 (R): 0.292 -0.731 -3.161 -0.964 -4.651 -0.205 RESID 29 (L): -1.840 -0.295 -3.417 -3.110 -5.920 -0.623 RESID 30 (C): 5.187 0.130 -1.979 -6.177 11.409 0.573 RESID 31 (C): -3.260 0.395 -3.435 -5.443 17.207 0.167 DATA CS_STAT_INFO N RMS: 2.630 ppm Count: 24 Average Difference: 0.533 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 31 Average Difference: 0.078 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 3.194 ppm Count: 25 Average Difference: 2.923 +/- 1.316 ppm DATA CS_STAT_INFO CA RMS: 3.623 ppm Count: 27 Average Difference: 3.221 +/- 1.690 ppm DATA CS_STAT_INFO CB RMS: 6.954 ppm Count: 26 Average Difference: -0.919 +/- 7.030 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 24 Average Difference: -0.004 +/- 0.346 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.586 115.586 121.619 -6.033 RESID 2 (T): HA 4.571 4.571 4.688 -0.117 RESID 2 (T): C 170.749 170.749 173.597 -2.848 RESID 2 (T): CA 59.977 59.977 61.702 -1.724 RESID 2 (T): CB 68.060 68.060 69.097 -1.038 RESID 2 (T): H 8.365 8.365 8.599 -0.234 RESID 3 (C): N 122.021 122.021 126.139 -4.118 RESID 3 (C): HA 5.529 5.529 5.224 0.305 RESID 3 (C): C 168.490 168.490 173.975 -5.485 RESID 3 (C): CA 52.424 52.424 57.161 -4.737 RESID 3 (C): CB 47.514 47.514 30.928 16.586 RESID 3 (C): H 8.279 8.279 8.957 -0.678 RESID 4 (Y): N 117.786 117.786 117.794 -0.008 RESID 4 (Y): HA 4.736 4.736 4.839 -0.103 RESID 4 (Y): C 172.133 172.133 173.216 -1.083 RESID 4 (Y): CA 53.772 53.772 56.310 -2.538 RESID 4 (Y): CB 39.602 39.602 39.003 0.599 RESID 4 (Y): H 8.632 8.632 8.481 0.151 RESID 5 (C): N 118.451 118.451 122.051 -3.600 RESID 5 (C): HA 5.397 5.397 5.446 -0.049 RESID 5 (C): C 171.739 171.739 175.152 -3.413 RESID 5 (C): CA 53.833 53.833 58.090 -4.257 RESID 5 (C): CB 41.545 41.545 26.741 14.803 RESID 5 (C): H 8.902 8.902 8.560 0.342 RESID 6 (R): N 123.236 123.236 125.903 -2.667 RESID 6 (R): HA 5.018 5.018 4.955 0.063 RESID 6 (R): C 172.945 172.945 177.025 -4.080 RESID 6 (R): CA 51.799 51.799 54.946 -3.147 RESID 6 (R): CB 30.528 30.528 31.916 -1.388 RESID 6 (R): H 9.615 9.615 9.181 0.434 RESID 7 (T): N 113.052 113.052 112.976 0.076 RESID 7 (T): HA 4.349 4.349 4.510 -0.161 RESID 7 (T): C 173.351 173.351 174.736 -1.385 RESID 7 (T): CA 59.780 59.780 62.385 -2.605 RESID 7 (T): CB 66.445 66.445 69.326 -2.881 RESID 7 (T): H 8.713 8.713 8.642 0.071 RESID 8 (G): N 111.886 111.886 108.780 3.106 RESID 8 (G): C 169.531 169.531 172.710 -3.179 RESID 8 (G): CA 41.730 41.730 44.775 -3.045 RESID 8 (G): H 7.884 7.884 7.999 -0.115 RESID 9 (R): N 117.348 117.348 118.574 -1.226 RESID 9 (R): HA 4.137 4.137 4.664 -0.527 RESID 9 (R): C 174.633 174.633 173.910 0.723 RESID 9 (R): CA 53.246 53.246 55.375 -2.129 RESID 9 (R): CB 28.531 28.531 32.475 -3.944 RESID 9 (R): H 8.031 8.031 8.082 -0.051 RESID 10 (C): N 117.348 117.348 112.702 4.646 RESID 10 (C): HA 4.714 4.714 4.925 -0.211 RESID 10 (C): C 172.334 172.334 174.195 -1.861 RESID 10 (C): CA 50.246 50.246 57.153 -6.907 RESID 10 (C): CB 33.460 33.460 31.154 2.307 RESID 10 (C): H 8.583 8.583 8.164 0.419 RESID 11 (A): HA 4.296 4.296 4.366 -0.070 RESID 11 (A): CA 49.629 49.629 53.118 -3.489 RESID 11 (A): CB 16.647 16.647 17.217 -0.570 RESID 12 (T): CB 67.089 67.089 69.172 -2.083 RESID 13 (R): HA 4.073 4.073 3.823 0.250 RESID 13 (R): CA 55.450 55.450 59.374 -3.924 RESID 13 (R): CB 25.699 25.699 28.152 -2.454 RESID 15 (S): HA 4.692 4.692 4.403 0.289 RESID 15 (S): CB 62.241 62.241 62.700 -0.459 RESID 16 (L): HA 4.760 4.760 5.306 -0.546 RESID 16 (L): C 175.052 175.052 176.159 -1.107 RESID 16 (L): CA 54.175 54.175 54.107 0.068 RESID 16 (L): CB 38.191 38.191 44.274 -6.083 RESID 17 (S): N 124.162 124.162 121.063 3.099 RESID 17 (S): HA 5.001 5.001 4.706 0.295 RESID 17 (S): C 169.036 169.036 174.977 -5.941 RESID 17 (S): CA 55.531 55.531 58.290 -2.759 RESID 17 (S): CB 63.316 63.316 64.377 -1.061 RESID 17 (S): H 9.441 9.441 9.172 0.269 RESID 18 (G): N 108.239 108.239 109.285 -1.046 RESID 18 (G): C 168.084 168.084 171.767 -3.683 RESID 18 (G): CA 41.868 41.868 45.302 -3.434 RESID 18 (G): H 7.359 7.359 7.429 -0.070 RESID 19 (V): N 112.833 112.833 114.730 -1.897 RESID 19 (V): HA 5.134 5.134 5.442 -0.308 RESID 19 (V): C 172.336 172.336 174.730 -2.394 RESID 19 (V): CA 57.390 57.390 59.187 -1.797 RESID 19 (V): CB 33.578 33.578 35.819 -2.241 RESID 19 (V): H 8.303 8.303 8.419 -0.116 RESID 20 (C): N 120.436 120.436 119.522 0.914 RESID 20 (C): HA 4.884 4.884 4.870 0.014 RESID 20 (C): C 169.569 169.569 173.801 -4.232 RESID 20 (C): CA 51.297 51.297 57.608 -6.311 RESID 20 (C): CB 42.803 42.803 29.609 13.194 RESID 20 (C): H 9.245 9.245 9.361 -0.116 RESID 21 (E): N 128.078 128.078 125.488 2.590 RESID 21 (E): HA 5.183 5.183 5.027 0.156 RESID 21 (E): C 172.311 172.311 175.847 -3.536 RESID 21 (E): CA 52.216 52.216 56.209 -3.993 RESID 21 (E): CB 25.376 25.376 30.563 -5.187 RESID 21 (E): H 8.981 8.981 8.653 0.328 RESID 22 (I): N 127.676 127.676 128.174 -0.498 RESID 22 (I): HA 4.245 4.245 4.502 -0.257 RESID 22 (I): C 173.339 173.339 175.927 -2.588 RESID 22 (I): CA 58.037 58.037 60.778 -2.740 RESID 22 (I): CB 38.309 38.309 40.630 -2.321 RESID 22 (I): H 8.884 8.884 9.290 -0.406 RESID 23 (S): N 123.963 123.963 121.530 2.433 RESID 23 (S): HA 4.016 4.016 4.106 -0.090 RESID 23 (S): C 172.285 172.285 175.478 -3.193 RESID 23 (S): CA 56.097 56.097 59.517 -3.420 RESID 23 (S): CB 59.837 59.837 61.413 -1.576 RESID 23 (S): H 9.442 9.442 9.313 0.129 RESID 24 (G): N 104.009 104.009 108.784 -4.775 RESID 24 (G): C 170.889 170.889 173.079 -2.190 RESID 24 (G): CA 42.608 42.608 44.784 -2.176 RESID 24 (G): H 8.570 8.570 9.067 -0.497 RESID 25 (R): N 120.867 120.867 121.279 -0.412 RESID 25 (R): HA 4.513 4.513 4.614 -0.101 RESID 25 (R): C 170.369 170.369 174.362 -3.993 RESID 25 (R): CA 51.617 51.617 54.822 -3.205 RESID 25 (R): CB 30.201 30.201 31.983 -1.782 RESID 25 (R): H 7.822 7.822 8.006 -0.184 RESID 26 (L): N 123.477 123.477 127.752 -4.275 RESID 26 (L): HA 4.565 4.565 4.533 0.032 RESID 26 (L): C 173.212 173.212 175.155 -1.943 RESID 26 (L): CA 51.739 51.739 53.391 -1.652 RESID 26 (L): CB 40.261 40.261 42.711 -2.450 RESID 26 (L): H 8.091 8.091 8.620 -0.529 RESID 27 (Y): N 124.804 124.804 126.889 -2.085 RESID 27 (Y): HA 4.460 4.460 5.096 -0.636 RESID 27 (Y): C 172.476 172.476 175.534 -3.058 RESID 27 (Y): CA 54.890 54.890 57.297 -2.407 RESID 27 (Y): CB 37.029 37.029 39.303 -2.274 RESID 27 (Y): H 9.031 9.031 8.907 0.124 RESID 28 (R): N 123.114 123.114 122.905 0.209 RESID 28 (R): HA 4.383 4.383 5.035 -0.652 RESID 28 (R): C 171.981 171.981 175.087 -3.106 RESID 28 (R): CA 53.833 53.833 54.963 -1.130 RESID 28 (R): CB 28.603 28.603 33.207 -4.604 RESID 28 (R): H 9.196 9.196 9.352 -0.156 RESID 29 (L): N 120.619 120.619 122.145 -1.526 RESID 29 (L): HA 4.982 4.982 5.319 -0.337 RESID 29 (L): C 172.425 172.425 175.755 -3.330 RESID 29 (L): CA 50.185 50.185 53.308 -3.123 RESID 29 (L): CB 37.792 37.792 43.669 -5.877 RESID 29 (L): H 8.329 8.329 8.937 -0.608 RESID 30 (C): N 125.083 125.083 118.289 6.794 RESID 30 (C): HA 5.287 5.287 4.965 0.322 RESID 30 (C): C 172.146 172.146 172.621 -0.475 RESID 30 (C): CA 50.276 50.276 56.200 -5.923 RESID 30 (C): CB 39.605 39.605 29.150 10.455 RESID 30 (C): H 8.786 8.786 8.310 0.476 RESID 31 (C): N 120.846 120.846 121.415 -0.569 RESID 31 (C): HA 5.666 5.666 5.132 0.534 RESID 31 (C): C 171.511 171.511 172.934 -1.423 RESID 31 (C): CA 53.018 53.018 57.893 -4.875 RESID 31 (C): CB 46.072 46.072 31.369 14.703 RESID 31 (C): H 8.954 8.954 8.284 0.670 N HA C CA CB H RESID 3 (C): -4.118 0.305 -5.485 -4.737 16.586 -0.678 RESID 4 (Y): -0.008 -0.103 -1.083 -2.538 0.599 0.151 RESID 5 (C): -3.600 -0.049 -3.413 -4.257 14.803 0.342 RESID 6 (R): -2.667 0.063 -4.080 -3.147 -1.388 0.434 RESID 7 (T): 0.076 -0.161 -1.385 -2.605 -2.881 0.071 RESID 8 (G): 3.106 ----- -3.179 -3.045 ----- -0.115 RESID 9 (R): -1.226 -0.527 0.723 -2.129 -3.944 -0.051 RESID 10 (C): 4.646 -0.211 -1.861 -6.907 2.307 0.419 RESID 11 (A): ----- -0.070 ----- -3.489 -0.570 ----- RESID 12 (T): ----- ----- ----- ----- -2.083 ----- RESID 13 (R): ----- 0.250 ----- -3.924 -2.454 ----- RESID 15 (S): ----- 0.289 ----- ----- -0.459 ----- RESID 16 (L): ----- -0.546 -1.107 0.068 -6.083 ----- RESID 17 (S): 3.099 0.295 -5.941 -2.759 -1.061 0.269 RESID 18 (G): -1.046 ----- -3.683 -3.434 ----- -0.070 RESID 19 (V): -1.897 -0.308 -2.394 -1.797 -2.241 -0.116 RESID 20 (C): 0.914 0.014 -4.232 -6.311 13.194 -0.116 RESID 21 (E): 2.590 0.156 -3.536 -3.993 -5.187 0.328 RESID 22 (I): -0.498 -0.257 -2.588 -2.740 -2.321 -0.406 RESID 23 (S): 2.433 -0.090 -3.193 -3.420 -1.576 0.129 RESID 24 (G): -4.775 ----- -2.190 -2.176 ----- -0.497 RESID 25 (R): -0.412 -0.101 -3.993 -3.205 -1.782 -0.184 RESID 26 (L): -4.275 0.032 -1.943 -1.652 -2.450 -0.529 RESID 27 (Y): -2.085 -0.636 -3.058 -2.407 -2.274 0.124 RESID 28 (R): 0.209 -0.652 -3.106 -1.130 -4.604 -0.156 RESID 29 (L): -1.526 -0.337 -3.330 -3.123 -5.877 -0.608 RESID 30 (C): 6.794 0.322 -0.475 -5.923 10.455 0.476 RESID 31 (C): -0.569 0.534 -1.423 -4.875 14.703 0.670 DATA CS_STAT_INFO N RMS: 3.086 ppm Count: 24 Average Difference: 0.453 +/- 3.119 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 31 Average Difference: 0.047 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 3.122 ppm Count: 25 Average Difference: 2.752 +/- 1.504 ppm DATA CS_STAT_INFO CA RMS: 3.584 ppm Count: 27 Average Difference: 3.236 +/- 1.569 ppm DATA CS_STAT_INFO CB RMS: 6.752 ppm Count: 26 Average Difference: -0.861 +/- 6.829 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 24 Average Difference: 0.014 +/- 0.365 ppm