For BMRB entry 19547: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 125.881 -0.023 RESID 2 (L): HA 4.588 4.588 4.832 -0.244 RESID 2 (L): CA 54.177 54.177 55.071 -0.894 RESID 2 (L): CB 42.383 42.383 43.098 -0.715 RESID 2 (L): H 8.415 8.415 8.454 -0.039 RESID 3 (I): N 130.863 130.863 123.418 7.445 RESID 3 (I): HA 4.853 4.853 4.456 0.397 RESID 3 (I): CA 60.319 60.319 60.877 -0.558 RESID 3 (I): CB 38.051 38.051 39.435 -1.384 RESID 3 (I): H 10.198 10.198 8.293 1.905 RESID 4 (L): N 123.561 123.561 125.636 -2.075 RESID 4 (L): HA 4.543 4.543 4.677 -0.134 RESID 4 (L): CA 52.407 52.407 54.117 -1.710 RESID 4 (L): CB 46.350 46.350 44.918 1.432 RESID 4 (L): H 8.846 8.846 8.322 0.524 RESID 5 (T): N 123.256 123.256 117.546 5.710 RESID 5 (T): HA 5.469 5.469 4.713 0.756 RESID 5 (T): CA 60.415 60.415 61.546 -1.131 RESID 5 (T): CB 69.449 69.449 69.495 -0.046 RESID 5 (T): H 9.094 9.094 8.367 0.727 RESID 6 (R): N 123.316 123.316 123.238 0.078 RESID 6 (R): HA 4.909 4.909 4.691 0.218 RESID 6 (R): CA 55.056 55.056 54.836 0.220 RESID 6 (R): CB 38.720 38.720 33.252 5.468 RESID 6 (R): H 9.161 9.161 8.455 0.706 RESID 7 (K): N 122.466 122.466 120.879 1.587 RESID 7 (K): HA 5.213 5.213 4.668 0.545 RESID 7 (K): CA 54.024 54.024 55.041 -1.017 RESID 7 (K): CB 33.909 33.909 35.428 -1.519 RESID 7 (K): H 9.295 9.295 8.804 0.491 RESID 8 (V): N 118.123 118.123 118.381 -0.258 RESID 8 (V): HA 3.278 3.278 3.927 -0.649 RESID 8 (V): CA 65.914 65.914 63.306 2.608 RESID 8 (V): CB 31.589 31.589 31.365 0.224 RESID 8 (V): H 7.576 7.576 8.238 -0.662 RESID 9 (G): N 116.005 116.005 114.507 1.498 RESID 9 (G): CA 44.582 44.582 44.862 -0.280 RESID 9 (G): H 9.255 9.255 9.152 0.103 RESID 10 (E): N 119.485 119.485 119.752 -0.267 RESID 10 (E): HA 4.882 4.882 4.771 0.111 RESID 10 (E): CA 55.692 55.692 54.333 1.359 RESID 10 (E): CB 32.583 32.583 32.779 -0.196 RESID 10 (E): H 8.364 8.364 7.876 0.488 RESID 11 (S): N 112.365 112.365 113.551 -1.186 RESID 11 (S): HA 5.866 5.866 5.464 0.402 RESID 11 (S): CA 57.942 57.942 57.084 0.858 RESID 11 (S): CB 67.035 67.035 66.064 0.971 RESID 11 (S): H 8.620 8.620 8.405 0.215 RESID 12 (I): N 124.398 124.398 119.944 4.454 RESID 12 (I): HA 4.342 4.342 4.463 -0.121 RESID 12 (I): CA 59.899 59.899 59.975 -0.076 RESID 12 (I): CB 42.791 42.791 43.043 -0.252 RESID 12 (I): H 9.260 9.260 8.912 0.348 RESID 13 (N): N 126.218 126.218 120.759 5.459 RESID 13 (N): HA 5.024 5.024 5.114 -0.090 RESID 13 (N): CA 53.319 53.319 52.443 0.876 RESID 13 (N): CB 41.462 41.462 41.501 -0.038 RESID 13 (N): H 9.364 9.364 8.501 0.863 RESID 14 (I): N 123.971 123.971 121.200 2.771 RESID 14 (I): HA 4.456 4.456 4.446 0.010 RESID 14 (I): CA 60.571 60.571 60.735 -0.164 RESID 14 (I): CB 38.524 38.524 41.327 -2.803 RESID 14 (I): H 8.451 8.451 8.461 -0.010 RESID 15 (G): N 115.306 115.306 113.990 1.316 RESID 15 (G): CA 46.060 46.060 45.962 0.098 RESID 15 (G): H 9.075 9.075 8.617 0.458 RESID 16 (D): N 120.409 120.409 122.714 -2.305 RESID 16 (D): HA 4.909 4.909 4.752 0.157 RESID 16 (D): CA 55.357 55.357 54.284 1.073 RESID 16 (D): CB 42.270 42.270 41.285 0.985 RESID 16 (D): H 8.713 8.713 8.376 0.337 RESID 17 (D): N 115.565 115.565 119.884 -4.319 RESID 17 (D): HA 4.729 4.729 4.902 -0.173 RESID 17 (D): CA 54.123 54.123 54.571 -0.448 RESID 17 (D): CB 42.518 42.518 43.731 -1.213 RESID 17 (D): H 8.149 8.149 7.884 0.265 RESID 18 (I): N 118.660 118.660 119.707 -1.047 RESID 18 (I): HA 5.178 5.178 5.023 0.155 RESID 18 (I): CA 60.154 60.154 60.165 -0.011 RESID 18 (I): CB 39.612 39.612 42.381 -2.769 RESID 18 (I): H 7.181 7.181 7.740 -0.559 RESID 19 (T): N 122.893 122.893 120.483 2.410 RESID 19 (T): HA 5.104 5.104 5.051 0.053 RESID 19 (T): CA 60.949 60.949 61.420 -0.471 RESID 19 (T): CB 71.669 71.669 72.434 -0.765 RESID 19 (T): H 8.922 8.922 8.534 0.388 RESID 20 (I): N 123.852 123.852 122.047 1.805 RESID 20 (I): HA 4.841 4.841 4.946 -0.105 RESID 20 (I): CA 58.930 58.930 58.936 -0.006 RESID 20 (I): CB 40.300 40.300 41.715 -1.415 RESID 20 (I): H 8.930 8.930 9.192 -0.262 RESID 21 (T): N 123.855 123.855 119.775 4.080 RESID 21 (T): HA 4.821 4.821 5.001 -0.180 RESID 21 (T): CA 61.436 61.436 61.879 -0.443 RESID 21 (T): CB 71.939 71.939 72.301 -0.362 RESID 21 (T): H 9.372 9.372 9.003 0.369 RESID 22 (I): N 125.561 125.561 126.722 -1.161 RESID 22 (I): HA 4.092 4.092 4.735 -0.643 RESID 22 (I): CA 59.103 59.103 58.138 0.965 RESID 22 (I): CB 33.852 33.852 38.031 -4.178 RESID 22 (I): H 8.107 8.107 8.651 -0.544 RESID 23 (L): N 129.208 129.208 127.968 1.240 RESID 23 (L): HA 4.267 4.267 4.293 -0.026 RESID 23 (L): CA 55.490 55.490 56.090 -0.600 RESID 23 (L): CB 42.233 42.233 41.575 0.658 RESID 23 (L): H 8.910 8.910 8.298 0.612 RESID 24 (G): N 104.396 104.396 104.682 -0.286 RESID 24 (G): CA 45.968 45.968 44.880 1.088 RESID 24 (G): H 7.493 7.493 7.572 -0.079 RESID 25 (V): N 120.463 120.463 116.210 4.253 RESID 25 (V): HA 4.621 4.621 4.811 -0.190 RESID 25 (V): CA 61.523 61.523 58.684 2.839 RESID 25 (V): CB 35.733 35.733 35.800 -0.067 RESID 25 (V): H 8.406 8.406 8.134 0.272 RESID 26 (S): N 121.835 121.835 117.461 4.374 RESID 26 (S): HA 4.612 4.612 4.704 -0.092 RESID 26 (S): CA 56.564 56.564 57.475 -0.911 RESID 26 (S): CB 63.858 63.858 63.309 0.549 RESID 26 (S): H 8.545 8.545 8.568 -0.023 RESID 27 (G): N 118.379 118.379 111.356 7.023 RESID 27 (G): CA 47.427 47.427 45.567 1.860 RESID 27 (G): H 8.714 8.714 8.534 0.180 RESID 28 (Q): N 124.776 124.776 122.836 1.940 RESID 28 (Q): HA 4.289 4.289 4.518 -0.229 RESID 28 (Q): CA 54.999 54.999 55.412 -0.413 RESID 28 (Q): CB 29.944 29.944 29.763 0.181 RESID 28 (Q): H 9.208 9.208 8.600 0.608 RESID 29 (Q): N 118.507 118.507 120.058 -1.551 RESID 29 (Q): HA 4.572 4.572 4.419 0.153 RESID 29 (Q): CB 31.386 31.386 30.052 1.334 RESID 29 (Q): H 8.423 8.423 8.008 0.415 RESID 30 (V): N 126.854 126.854 120.684 6.170 RESID 30 (V): HA 4.556 4.556 4.419 0.137 RESID 30 (V): CA 60.611 60.611 61.391 -0.780 RESID 30 (V): CB 34.293 34.293 34.097 0.196 RESID 30 (V): H 9.304 9.304 8.352 0.952 RESID 31 (R): N 127.878 127.878 127.338 0.540 RESID 31 (R): HA 4.609 4.609 4.672 -0.063 RESID 31 (R): CA 55.568 55.568 54.132 1.436 RESID 31 (R): CB 31.531 31.531 30.279 1.252 RESID 31 (R): H 8.683 8.683 8.947 -0.264 RESID 32 (I): N 127.071 127.071 123.741 3.330 RESID 32 (I): CB 40.655 40.655 41.821 -1.166 RESID 32 (I): H 8.958 8.958 8.571 0.387 RESID 33 (G): N 112.801 112.801 113.479 -0.678 RESID 33 (G): CA 44.575 44.575 43.623 0.952 RESID 33 (G): H 9.114 9.114 8.960 0.154 RESID 34 (I): N 125.117 125.117 119.127 5.990 RESID 34 (I): HA 4.803 4.803 4.757 0.046 RESID 34 (I): CA 60.793 60.793 60.305 0.488 RESID 34 (I): CB 41.099 41.099 42.495 -1.396 RESID 34 (I): H 9.566 9.566 8.138 1.428 RESID 35 (N): N 129.274 129.274 123.681 5.593 RESID 35 (N): HA 5.079 5.079 4.944 0.135 RESID 35 (N): CA 52.186 52.186 52.554 -0.368 RESID 35 (N): CB 40.316 40.316 39.919 0.397 RESID 35 (N): H 8.908 8.908 8.855 0.053 RESID 36 (A): N 125.590 125.590 127.080 -1.490 RESID 36 (A): HA 5.062 5.062 5.272 -0.210 RESID 36 (A): CA 49.349 49.349 49.275 0.074 RESID 36 (A): CB 19.901 19.901 20.994 -1.093 RESID 36 (A): H 8.241 8.241 8.030 0.211 RESID 37 (P): HA 4.405 4.405 4.548 -0.143 RESID 37 (P): CA 62.896 62.896 62.159 0.737 RESID 37 (P): CB 32.402 32.402 32.444 -0.042 RESID 38 (K): N 120.951 120.951 120.476 0.475 RESID 38 (K): HA 3.763 3.763 4.112 -0.349 RESID 38 (K): CA 58.832 58.832 57.605 1.227 RESID 38 (K): CB 31.928 31.928 31.654 0.274 RESID 38 (K): H 8.549 8.549 8.500 0.049 RESID 39 (D): N 113.835 113.835 118.550 -4.715 RESID 39 (D): HA 4.346 4.346 4.501 -0.155 RESID 39 (D): CA 54.069 54.069 54.860 -0.791 RESID 39 (D): CB 39.874 39.874 41.123 -1.249 RESID 39 (D): H 8.126 8.126 8.250 -0.124 RESID 40 (V): N 122.591 122.591 113.579 9.012 RESID 40 (V): HA 3.962 3.962 4.479 -0.517 RESID 40 (V): CA 61.925 61.925 59.957 1.968 RESID 40 (V): CB 31.845 31.845 35.620 -3.776 RESID 40 (V): H 8.002 8.002 7.392 0.610 RESID 41 (A): N 133.626 133.626 125.771 7.855 RESID 41 (A): HA 4.438 4.438 5.006 -0.568 RESID 41 (A): CA 52.191 52.191 51.731 0.460 RESID 41 (A): CB 19.050 19.050 19.741 -0.691 RESID 41 (A): H 8.884 8.884 8.274 0.610 RESID 42 (V): N 124.906 124.906 118.597 6.309 RESID 42 (V): HA 4.402 4.402 4.433 -0.031 RESID 42 (V): CA 60.561 60.561 61.924 -1.363 RESID 42 (V): CB 33.611 33.611 33.243 0.368 RESID 42 (V): H 7.812 7.812 7.751 0.061 RESID 43 (H): N 119.082 119.082 124.213 -5.131 RESID 43 (H): HA 5.459 5.459 4.886 0.573 RESID 43 (H): CA 53.943 53.943 55.121 -1.178 RESID 43 (H): CB 37.380 37.380 32.719 4.661 RESID 43 (H): H 8.652 8.652 8.318 0.334 RESID 44 (R): HA 3.949 3.949 4.496 -0.547 RESID 44 (R): CA 58.374 58.374 55.922 2.452 RESID 45 (E): N 126.045 126.045 121.070 4.975 RESID 45 (E): HA 4.344 4.344 3.956 0.388 RESID 45 (E): CA 59.920 59.920 59.845 0.075 RESID 45 (E): CB 30.080 30.080 29.357 0.723 RESID 45 (E): H 7.873 7.873 9.026 -1.153 RESID 46 (E): N 118.418 118.418 117.384 1.034 RESID 46 (E): HA 4.248 4.248 4.147 0.101 RESID 46 (E): CA 58.767 58.767 58.845 -0.078 RESID 46 (E): CB 27.225 27.225 29.163 -1.938 RESID 46 (E): H 10.810 10.810 8.660 2.150 RESID 47 (I): N 122.170 122.170 118.432 3.738 RESID 47 (I): HA 3.816 3.816 3.946 -0.130 RESID 47 (I): CA 61.278 61.278 62.096 -0.818 RESID 47 (I): CB 35.483 35.483 38.197 -2.714 RESID 47 (I): H 7.221 7.221 7.696 -0.475 RESID 48 (Y): N 122.213 122.213 122.632 -0.419 RESID 48 (Y): HA 3.653 3.653 3.901 -0.248 RESID 48 (Y): CA 62.020 62.020 62.029 -0.009 RESID 48 (Y): CB 39.050 39.050 38.276 0.774 RESID 48 (Y): H 8.115 8.115 8.471 -0.356 RESID 49 (Q): N 115.426 115.426 116.529 -1.103 RESID 49 (Q): HA 3.846 3.846 3.916 -0.070 RESID 49 (Q): CA 58.445 58.445 58.150 0.295 RESID 49 (Q): CB 28.192 28.192 28.503 -0.311 RESID 49 (Q): H 8.602 8.602 7.783 0.819 RESID 50 (R): N 120.058 120.058 116.552 3.506 RESID 50 (R): HA 3.990 3.990 4.202 -0.212 RESID 50 (R): CA 59.013 59.013 57.198 1.815 RESID 50 (R): CB 30.293 30.293 30.202 0.091 RESID 50 (R): H 7.171 7.171 7.567 -0.396 RESID 51 (I): N 120.766 120.766 119.916 0.850 RESID 51 (I): HA 3.629 3.629 3.762 -0.133 RESID 51 (I): CA 64.305 64.305 63.763 0.542 RESID 51 (I): CB 37.943 37.943 37.957 -0.014 RESID 51 (I): H 7.893 7.893 7.393 0.500 RESID 52 (Q): N 119.013 119.013 117.744 1.269 RESID 52 (Q): HA 3.822 3.822 4.142 -0.320 RESID 52 (Q): CA 57.428 57.428 55.842 1.587 RESID 52 (Q): CB 28.280 28.280 27.671 0.609 RESID 52 (Q): H 7.907 7.907 7.422 0.485 RESID 53 (A): N 120.605 120.605 121.129 -0.524 RESID 53 (A): HA 4.186 4.186 4.210 -0.024 RESID 53 (A): CA 53.157 53.157 52.755 0.402 RESID 53 (A): CB 18.644 18.644 19.201 -0.557 RESID 53 (A): H 7.592 7.592 7.059 0.533 RESID 54 (G): N 105.866 105.866 105.021 0.845 RESID 54 (G): CA 45.622 45.622 45.070 0.552 RESID 54 (G): H 7.720 7.720 7.722 -0.002 RESID 55 (L): N 120.773 120.773 114.344 6.429 RESID 55 (L): HA 4.326 4.326 4.855 -0.529 RESID 55 (L): CA 55.105 55.105 54.699 0.406 RESID 55 (L): CB 42.247 42.247 41.578 0.669 RESID 55 (L): H 7.697 7.697 7.296 0.401 RESID 56 (T): N 113.079 113.079 115.880 -2.801 RESID 56 (T): HA 4.253 4.253 4.139 0.114 RESID 56 (T): CA 61.320 61.320 64.037 -2.717 RESID 56 (T): CB 69.885 69.885 68.837 1.048 RESID 56 (T): H 7.743 7.743 7.924 -0.181 RESID 57 (A): N 127.233 127.233 123.649 3.584 RESID 57 (A): HA 4.503 4.503 4.759 -0.256 RESID 57 (A): CA 50.569 50.569 49.670 0.899 RESID 57 (A): CB 18.294 18.294 19.372 -1.078 RESID 57 (A): H 8.072 8.072 7.666 0.406 RESID 58 (P): HA 4.314 4.314 4.402 -0.088 RESID 58 (P): CA 63.364 63.364 62.466 0.898 RESID 58 (P): CB 31.856 31.856 32.395 -0.539 N HA C CA CB H RESID 3 (I): 7.445 0.397 ----- -0.558 -1.384 1.905 RESID 4 (L): -2.075 -0.134 ----- -1.710 1.432 0.524 RESID 5 (T): 5.710 0.756 ----- -1.131 -0.046 0.727 RESID 6 (R): 0.078 0.218 ----- 0.220 5.468 0.706 RESID 7 (K): 1.587 0.545 ----- -1.017 -1.519 0.491 RESID 8 (V): -0.258 -0.649 ----- 2.608 0.224 -0.662 RESID 9 (G): 1.498 ----- ----- -0.280 ----- 0.103 RESID 10 (E): -0.267 0.111 ----- 1.359 -0.196 0.488 RESID 11 (S): -1.186 0.402 ----- 0.858 0.971 0.215 RESID 12 (I): 4.454 -0.121 ----- -0.076 -0.252 0.348 RESID 13 (N): 5.459 -0.090 ----- 0.876 -0.038 0.863 RESID 14 (I): 2.771 0.010 ----- -0.164 -2.803 -0.010 RESID 15 (G): 1.316 ----- ----- 0.098 ----- 0.458 RESID 16 (D): -2.305 0.157 ----- 1.073 0.985 0.337 RESID 17 (D): -4.319 -0.173 ----- -0.448 -1.213 0.265 RESID 18 (I): -1.047 0.155 ----- -0.011 -2.769 -0.559 RESID 19 (T): 2.410 0.053 ----- -0.471 -0.765 0.388 RESID 20 (I): 1.805 -0.105 ----- -0.006 -1.415 -0.262 RESID 21 (T): 4.080 -0.180 ----- -0.443 -0.362 0.369 RESID 22 (I): -1.161 -0.643 ----- 0.965 -4.178 -0.544 RESID 23 (L): 1.240 -0.026 ----- -0.600 0.658 0.612 RESID 24 (G): -0.286 ----- ----- 1.088 ----- -0.079 RESID 25 (V): 4.253 -0.190 ----- 2.839 -0.067 0.272 RESID 26 (S): 4.374 -0.092 ----- -0.911 0.549 -0.023 RESID 27 (G): 7.023 ----- ----- 1.860 ----- 0.180 RESID 28 (Q): 1.940 -0.229 ----- -0.413 0.181 0.608 RESID 29 (Q): -1.551 0.153 ----- ----- 1.334 0.415 RESID 30 (V): 6.170 0.137 ----- -0.780 0.196 0.952 RESID 31 (R): 0.540 -0.063 ----- 1.436 1.252 -0.264 RESID 32 (I): 3.330 ----- ----- ----- -1.166 0.387 RESID 33 (G): -0.678 ----- ----- 0.952 ----- 0.154 RESID 34 (I): 5.990 0.046 ----- 0.488 -1.396 1.428 RESID 35 (N): 5.593 0.135 ----- -0.368 0.397 0.053 RESID 36 (A): -1.490 -0.210 ----- 0.074 -1.093 0.211 RESID 37 (P): ----- -0.143 ----- 0.737 -0.042 ----- RESID 38 (K): 0.475 -0.349 ----- 1.227 0.274 0.049 RESID 39 (D): -4.715 -0.155 ----- -0.791 -1.249 -0.124 RESID 40 (V): 9.012 -0.517 ----- 1.968 -3.776 0.610 RESID 41 (A): 7.855 -0.568 ----- 0.460 -0.691 0.610 RESID 42 (V): 6.309 -0.031 ----- -1.363 0.368 0.061 RESID 43 (H): -5.131 0.573 ----- -1.178 4.661 0.334 RESID 44 (R): ----- -0.547 ----- 2.452 ----- ----- RESID 45 (E): 4.975 0.388 ----- 0.075 0.723 -1.153 RESID 46 (E): 1.034 0.101 ----- -0.078 -1.938 2.150 RESID 47 (I): 3.738 -0.130 ----- -0.818 -2.714 -0.475 RESID 48 (Y): -0.419 -0.248 ----- -0.009 0.774 -0.356 RESID 49 (Q): -1.103 -0.070 ----- 0.295 -0.311 0.819 RESID 50 (R): 3.506 -0.212 ----- 1.815 0.091 -0.396 RESID 51 (I): 0.850 -0.133 ----- 0.542 -0.014 0.500 RESID 52 (Q): 1.269 -0.320 ----- 1.587 0.609 0.485 RESID 53 (A): -0.524 -0.024 ----- 0.402 -0.557 0.533 RESID 54 (G): 0.845 ----- ----- 0.552 ----- -0.002 RESID 55 (L): 6.429 -0.529 ----- 0.406 0.669 0.401 RESID 56 (T): -2.801 0.114 ----- -2.717 1.048 -0.181 RESID 57 (A): 3.584 -0.256 ----- 0.899 -1.078 0.406 RESID 58 (P): ----- -0.088 ----- 0.898 -0.539 ----- DATA CS_STAT_INFO N RMS: 3.785 ppm Count: 54 Average Difference: -1.808 +/- 3.357 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 62 Average Difference: 0.020 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 55 Average Difference: -0.252 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.667 ppm Count: 50 Average Difference: 0.228 +/- 1.668 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 54 Average Difference: -0.283 +/- 0.570 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 126.549 -0.691 RESID 2 (L): HA 4.588 4.588 4.818 -0.230 RESID 2 (L): CA 54.177 54.177 55.102 -0.925 RESID 2 (L): CB 42.383 42.383 42.812 -0.429 RESID 2 (L): H 8.415 8.415 8.492 -0.077 RESID 3 (I): N 130.863 130.863 124.349 6.514 RESID 3 (I): HA 4.853 4.853 4.374 0.479 RESID 3 (I): CA 60.319 60.319 61.035 -0.716 RESID 3 (I): CB 38.051 38.051 38.984 -0.933 RESID 3 (I): H 10.198 10.198 8.307 1.891 RESID 4 (L): N 123.561 123.561 126.152 -2.591 RESID 4 (L): HA 4.543 4.543 4.687 -0.144 RESID 4 (L): CA 52.407 52.407 53.813 -1.407 RESID 4 (L): CB 46.350 46.350 44.980 1.370 RESID 4 (L): H 8.846 8.846 8.266 0.580 RESID 5 (T): N 123.256 123.256 116.829 6.427 RESID 5 (T): HA 5.469 5.469 4.756 0.713 RESID 5 (T): CA 60.415 60.415 61.509 -1.094 RESID 5 (T): CB 69.449 69.449 69.625 -0.176 RESID 5 (T): H 9.094 9.094 8.202 0.892 RESID 6 (R): N 123.316 123.316 123.566 -0.250 RESID 6 (R): HA 4.909 4.909 4.593 0.316 RESID 6 (R): CA 55.056 55.056 55.169 -0.113 RESID 6 (R): CB 38.720 38.720 33.319 5.401 RESID 6 (R): H 9.161 9.161 8.348 0.813 RESID 7 (K): N 122.466 122.466 120.905 1.561 RESID 7 (K): HA 5.213 5.213 4.613 0.600 RESID 7 (K): CA 54.024 54.024 55.220 -1.196 RESID 7 (K): CB 33.909 33.909 35.852 -1.943 RESID 7 (K): H 9.295 9.295 8.628 0.667 RESID 8 (V): N 118.123 118.123 120.548 -2.425 RESID 8 (V): HA 3.278 3.278 3.891 -0.613 RESID 8 (V): CA 65.914 65.914 63.561 2.353 RESID 8 (V): CB 31.589 31.589 30.985 0.604 RESID 8 (V): H 7.576 7.576 8.403 -0.827 RESID 9 (G): N 116.005 116.005 114.745 1.260 RESID 9 (G): CA 44.582 44.582 44.758 -0.176 RESID 9 (G): H 9.255 9.255 9.291 -0.036 RESID 10 (E): N 119.485 119.485 119.580 -0.095 RESID 10 (E): HA 4.882 4.882 4.767 0.115 RESID 10 (E): CA 55.692 55.692 54.155 1.537 RESID 10 (E): CB 32.583 32.583 32.968 -0.385 RESID 10 (E): H 8.364 8.364 7.912 0.452 RESID 11 (S): N 112.365 112.365 113.748 -1.383 RESID 11 (S): HA 5.866 5.866 5.482 0.384 RESID 11 (S): CA 57.942 57.942 57.040 0.902 RESID 11 (S): CB 67.035 67.035 65.926 1.109 RESID 11 (S): H 8.620 8.620 8.384 0.236 RESID 12 (I): N 124.398 124.398 120.232 4.166 RESID 12 (I): HA 4.342 4.342 4.443 -0.101 RESID 12 (I): CA 59.899 59.899 60.226 -0.327 RESID 12 (I): CB 42.791 42.791 43.086 -0.295 RESID 12 (I): H 9.260 9.260 8.898 0.362 RESID 13 (N): N 126.218 126.218 121.079 5.139 RESID 13 (N): HA 5.024 5.024 5.050 -0.026 RESID 13 (N): CA 53.319 53.319 52.544 0.775 RESID 13 (N): CB 41.462 41.462 41.597 -0.135 RESID 13 (N): H 9.364 9.364 8.481 0.883 RESID 14 (I): N 123.971 123.971 121.247 2.724 RESID 14 (I): HA 4.456 4.456 4.452 0.004 RESID 14 (I): CA 60.571 60.571 60.753 -0.182 RESID 14 (I): CB 38.524 38.524 41.398 -2.874 RESID 14 (I): H 8.451 8.451 8.453 -0.002 RESID 15 (G): N 115.306 115.306 114.027 1.279 RESID 15 (G): CA 46.060 46.060 46.045 0.015 RESID 15 (G): H 9.075 9.075 8.579 0.496 RESID 16 (D): N 120.409 120.409 120.901 -0.492 RESID 16 (D): HA 4.909 4.909 4.699 0.210 RESID 16 (D): CA 55.357 55.357 54.074 1.283 RESID 16 (D): CB 42.270 42.270 41.300 0.970 RESID 16 (D): H 8.713 8.713 8.348 0.365 RESID 17 (D): N 115.565 115.565 119.978 -4.413 RESID 17 (D): HA 4.729 4.729 4.899 -0.170 RESID 17 (D): CA 54.123 54.123 54.655 -0.532 RESID 17 (D): CB 42.518 42.518 43.674 -1.156 RESID 17 (D): H 8.149 8.149 7.903 0.246 RESID 18 (I): N 118.660 118.660 119.556 -0.896 RESID 18 (I): HA 5.178 5.178 5.103 0.075 RESID 18 (I): CA 60.154 60.154 60.349 -0.195 RESID 18 (I): CB 39.612 39.612 42.374 -2.762 RESID 18 (I): H 7.181 7.181 7.723 -0.542 RESID 19 (T): N 122.893 122.893 120.481 2.412 RESID 19 (T): HA 5.104 5.104 4.940 0.164 RESID 19 (T): CA 60.949 60.949 61.450 -0.500 RESID 19 (T): CB 71.669 71.669 72.146 -0.477 RESID 19 (T): H 8.922 8.922 8.491 0.431 RESID 20 (I): N 123.852 123.852 121.257 2.595 RESID 20 (I): HA 4.841 4.841 4.928 -0.087 RESID 20 (I): CA 58.930 58.930 59.034 -0.104 RESID 20 (I): CB 40.300 40.300 42.065 -1.765 RESID 20 (I): H 8.930 8.930 9.070 -0.140 RESID 21 (T): N 123.855 123.855 120.202 3.653 RESID 21 (T): HA 4.821 4.821 4.955 -0.134 RESID 21 (T): CA 61.436 61.436 61.685 -0.249 RESID 21 (T): CB 71.939 71.939 72.046 -0.107 RESID 21 (T): H 9.372 9.372 8.748 0.624 RESID 22 (I): N 125.561 125.561 128.453 -2.892 RESID 22 (I): HA 4.092 4.092 4.437 -0.345 RESID 22 (I): CA 59.103 59.103 58.467 0.636 RESID 22 (I): CB 33.852 33.852 37.633 -3.781 RESID 22 (I): H 8.107 8.107 8.384 -0.277 RESID 23 (L): N 129.208 129.208 128.282 0.926 RESID 23 (L): HA 4.267 4.267 4.347 -0.080 RESID 23 (L): CA 55.490 55.490 55.903 -0.413 RESID 23 (L): CB 42.233 42.233 41.654 0.579 RESID 23 (L): H 8.910 8.910 8.258 0.652 RESID 24 (G): N 104.396 104.396 104.782 -0.386 RESID 24 (G): CA 45.968 45.968 44.909 1.059 RESID 24 (G): H 7.493 7.493 7.596 -0.103 RESID 25 (V): N 120.463 120.463 115.959 4.504 RESID 25 (V): HA 4.621 4.621 4.601 0.020 RESID 25 (V): CA 61.523 61.523 59.598 1.925 RESID 25 (V): CB 35.733 35.733 35.526 0.207 RESID 25 (V): H 8.406 8.406 8.073 0.333 RESID 26 (S): N 121.835 121.835 118.161 3.674 RESID 26 (S): HA 4.612 4.612 4.675 -0.063 RESID 26 (S): CA 56.564 56.564 58.114 -1.550 RESID 26 (S): CB 63.858 63.858 63.585 0.273 RESID 26 (S): H 8.545 8.545 8.907 -0.362 RESID 27 (G): N 118.379 118.379 110.497 7.882 RESID 27 (G): CA 47.427 47.427 44.808 2.619 RESID 27 (G): H 8.714 8.714 8.002 0.712 RESID 28 (Q): N 124.776 124.776 121.240 3.536 RESID 28 (Q): HA 4.289 4.289 4.354 -0.065 RESID 28 (Q): CA 54.999 54.999 56.465 -1.466 RESID 28 (Q): CB 29.944 29.944 28.602 1.342 RESID 28 (Q): H 9.208 9.208 8.410 0.798 RESID 29 (Q): N 118.507 118.507 117.849 0.658 RESID 29 (Q): HA 4.572 4.572 4.550 0.022 RESID 29 (Q): CB 31.386 31.386 30.994 0.392 RESID 29 (Q): H 8.423 8.423 7.812 0.611 RESID 30 (V): N 126.854 126.854 119.731 7.123 RESID 30 (V): HA 4.556 4.556 4.350 0.206 RESID 30 (V): CA 60.611 60.611 61.224 -0.613 RESID 30 (V): CB 34.293 34.293 35.130 -0.837 RESID 30 (V): H 9.304 9.304 8.314 0.990 RESID 31 (R): N 127.878 127.878 125.513 2.365 RESID 31 (R): HA 4.609 4.609 4.799 -0.190 RESID 31 (R): CA 55.568 55.568 54.909 0.659 RESID 31 (R): CB 31.531 31.531 33.026 -1.495 RESID 31 (R): H 8.683 8.683 9.120 -0.437 RESID 32 (I): N 127.071 127.071 123.798 3.273 RESID 32 (I): CB 40.655 40.655 42.344 -1.689 RESID 32 (I): H 8.958 8.958 8.557 0.401 RESID 33 (G): N 112.801 112.801 113.028 -0.227 RESID 33 (G): CA 44.575 44.575 43.619 0.956 RESID 33 (G): H 9.114 9.114 9.011 0.103 RESID 34 (I): N 125.117 125.117 118.970 6.147 RESID 34 (I): HA 4.803 4.803 4.710 0.093 RESID 34 (I): CA 60.793 60.793 60.334 0.459 RESID 34 (I): CB 41.099 41.099 42.237 -1.138 RESID 34 (I): H 9.566 9.566 8.112 1.454 RESID 35 (N): N 129.274 129.274 123.856 5.418 RESID 35 (N): HA 5.079 5.079 4.935 0.144 RESID 35 (N): CA 52.186 52.186 52.642 -0.456 RESID 35 (N): CB 40.316 40.316 39.928 0.389 RESID 35 (N): H 8.908 8.908 8.626 0.282 RESID 36 (A): N 125.590 125.590 126.992 -1.402 RESID 36 (A): HA 5.062 5.062 5.306 -0.244 RESID 36 (A): CA 49.349 49.349 49.273 0.076 RESID 36 (A): CB 19.901 19.901 20.995 -1.094 RESID 36 (A): H 8.241 8.241 8.040 0.201 RESID 37 (P): HA 4.405 4.405 4.557 -0.152 RESID 37 (P): CA 62.896 62.896 62.171 0.725 RESID 37 (P): CB 32.402 32.402 32.472 -0.070 RESID 38 (K): N 120.951 120.951 120.824 0.127 RESID 38 (K): HA 3.763 3.763 4.167 -0.404 RESID 38 (K): CA 58.832 58.832 57.683 1.149 RESID 38 (K): CB 31.928 31.928 31.745 0.182 RESID 38 (K): H 8.549 8.549 8.566 -0.017 RESID 39 (D): N 113.835 113.835 118.544 -4.709 RESID 39 (D): HA 4.346 4.346 4.489 -0.143 RESID 39 (D): CA 54.069 54.069 55.422 -1.353 RESID 39 (D): CB 39.874 39.874 40.887 -1.013 RESID 39 (D): H 8.126 8.126 8.435 -0.309 RESID 40 (V): N 122.591 122.591 113.738 8.853 RESID 40 (V): HA 3.962 3.962 4.468 -0.506 RESID 40 (V): CA 61.925 61.925 59.507 2.418 RESID 40 (V): CB 31.845 31.845 35.401 -3.556 RESID 40 (V): H 8.002 8.002 7.396 0.606 RESID 41 (A): N 133.626 133.626 125.473 8.153 RESID 41 (A): HA 4.438 4.438 5.009 -0.571 RESID 41 (A): CA 52.191 52.191 51.120 1.071 RESID 41 (A): CB 19.050 19.050 20.067 -1.017 RESID 41 (A): H 8.884 8.884 8.340 0.544 RESID 42 (V): N 124.906 124.906 118.531 6.375 RESID 42 (V): HA 4.402 4.402 4.505 -0.103 RESID 42 (V): CA 60.561 60.561 61.263 -0.702 RESID 42 (V): CB 33.611 33.611 33.531 0.080 RESID 42 (V): H 7.812 7.812 7.974 -0.162 RESID 43 (H): N 119.082 119.082 122.788 -3.706 RESID 43 (H): HA 5.459 5.459 4.830 0.629 RESID 43 (H): CA 53.943 53.943 55.408 -1.465 RESID 43 (H): CB 37.380 37.380 32.557 4.823 RESID 43 (H): H 8.652 8.652 8.433 0.219 RESID 44 (R): HA 3.949 3.949 4.361 -0.412 RESID 44 (R): CA 58.374 58.374 56.291 2.083 RESID 45 (E): N 126.045 126.045 123.406 2.639 RESID 45 (E): HA 4.344 4.344 3.994 0.350 RESID 45 (E): CA 59.920 59.920 59.971 -0.051 RESID 45 (E): CB 30.080 30.080 29.550 0.530 RESID 45 (E): H 7.873 7.873 8.974 -1.101 RESID 46 (E): N 118.418 118.418 117.534 0.884 RESID 46 (E): HA 4.248 4.248 4.118 0.130 RESID 46 (E): CA 58.767 58.767 58.851 -0.084 RESID 46 (E): CB 27.225 27.225 29.275 -2.050 RESID 46 (E): H 10.810 10.810 8.579 2.231 RESID 47 (I): N 122.170 122.170 117.616 4.554 RESID 47 (I): HA 3.816 3.816 3.922 -0.106 RESID 47 (I): CA 61.278 61.278 62.598 -1.320 RESID 47 (I): CB 35.483 35.483 38.385 -2.901 RESID 47 (I): H 7.221 7.221 7.612 -0.391 RESID 48 (Y): N 122.213 122.213 122.509 -0.296 RESID 48 (Y): HA 3.653 3.653 3.914 -0.261 RESID 48 (Y): CA 62.020 62.020 62.021 -0.001 RESID 48 (Y): CB 39.050 39.050 38.394 0.656 RESID 48 (Y): H 8.115 8.115 8.707 -0.592 RESID 49 (Q): N 115.426 115.426 116.695 -1.269 RESID 49 (Q): HA 3.846 3.846 3.938 -0.092 RESID 49 (Q): CA 58.445 58.445 58.286 0.159 RESID 49 (Q): CB 28.192 28.192 28.516 -0.324 RESID 49 (Q): H 8.602 8.602 8.024 0.578 RESID 50 (R): N 120.058 120.058 116.453 3.605 RESID 50 (R): HA 3.990 3.990 4.175 -0.185 RESID 50 (R): CA 59.013 59.013 57.332 1.681 RESID 50 (R): CB 30.293 30.293 30.244 0.049 RESID 50 (R): H 7.171 7.171 7.563 -0.392 RESID 51 (I): N 120.766 120.766 119.085 1.681 RESID 51 (I): HA 3.629 3.629 3.778 -0.149 RESID 51 (I): CA 64.305 64.305 63.580 0.725 RESID 51 (I): CB 37.943 37.943 38.130 -0.187 RESID 51 (I): H 7.893 7.893 7.240 0.653 RESID 52 (Q): N 119.013 119.013 117.764 1.249 RESID 52 (Q): HA 3.822 3.822 4.079 -0.257 RESID 52 (Q): CA 57.428 57.428 55.799 1.629 RESID 52 (Q): CB 28.280 28.280 27.393 0.887 RESID 52 (Q): H 7.907 7.907 7.516 0.391 RESID 53 (A): N 120.605 120.605 120.976 -0.371 RESID 53 (A): HA 4.186 4.186 4.120 0.066 RESID 53 (A): CA 53.157 53.157 53.153 0.004 RESID 53 (A): CB 18.644 18.644 18.859 -0.215 RESID 53 (A): H 7.592 7.592 7.849 -0.257 RESID 54 (G): N 105.866 105.866 104.053 1.813 RESID 54 (G): CA 45.622 45.622 44.978 0.644 RESID 54 (G): H 7.720 7.720 7.836 -0.116 RESID 55 (L): N 120.773 120.773 115.511 5.262 RESID 55 (L): HA 4.326 4.326 4.858 -0.532 RESID 55 (L): CA 55.105 55.105 55.413 -0.308 RESID 55 (L): CB 42.247 42.247 42.937 -0.690 RESID 55 (L): H 7.697 7.697 7.536 0.161 RESID 56 (T): N 113.079 113.079 114.638 -1.559 RESID 56 (T): HA 4.253 4.253 3.828 0.425 RESID 56 (T): CA 61.320 61.320 63.843 -2.523 RESID 56 (T): CB 69.885 69.885 67.428 2.457 RESID 56 (T): H 7.743 7.743 8.283 -0.540 RESID 57 (A): N 127.233 127.233 121.133 6.100 RESID 57 (A): HA 4.503 4.503 4.549 -0.046 RESID 57 (A): CA 50.569 50.569 50.320 0.249 RESID 57 (A): CB 18.294 18.294 19.529 -1.235 RESID 57 (A): H 8.072 8.072 7.576 0.496 RESID 58 (P): HA 4.314 4.314 4.196 0.118 RESID 58 (P): CA 63.364 63.364 64.179 -0.815 RESID 58 (P): CB 31.856 31.856 32.081 -0.225 N HA C CA CB H RESID 3 (I): 6.514 0.479 ----- -0.716 -0.933 1.891 RESID 4 (L): -2.591 -0.144 ----- -1.407 1.370 0.580 RESID 5 (T): 6.427 0.713 ----- -1.094 -0.176 0.892 RESID 6 (R): -0.250 0.316 ----- -0.113 5.401 0.813 RESID 7 (K): 1.561 0.600 ----- -1.196 -1.943 0.667 RESID 8 (V): -2.425 -0.613 ----- 2.353 0.604 -0.827 RESID 9 (G): 1.260 ----- ----- -0.176 ----- -0.036 RESID 10 (E): -0.095 0.115 ----- 1.537 -0.385 0.452 RESID 11 (S): -1.383 0.384 ----- 0.902 1.109 0.236 RESID 12 (I): 4.166 -0.101 ----- -0.327 -0.295 0.362 RESID 13 (N): 5.139 -0.026 ----- 0.775 -0.135 0.883 RESID 14 (I): 2.724 0.004 ----- -0.182 -2.874 -0.002 RESID 15 (G): 1.279 ----- ----- 0.015 ----- 0.496 RESID 16 (D): -0.492 0.210 ----- 1.283 0.970 0.365 RESID 17 (D): -4.413 -0.170 ----- -0.532 -1.156 0.246 RESID 18 (I): -0.896 0.075 ----- -0.195 -2.762 -0.542 RESID 19 (T): 2.412 0.164 ----- -0.500 -0.477 0.431 RESID 20 (I): 2.595 -0.087 ----- -0.104 -1.765 -0.140 RESID 21 (T): 3.653 -0.134 ----- -0.249 -0.107 0.624 RESID 22 (I): -2.892 -0.345 ----- 0.636 -3.781 -0.277 RESID 23 (L): 0.926 -0.080 ----- -0.413 0.579 0.652 RESID 24 (G): -0.386 ----- ----- 1.059 ----- -0.103 RESID 25 (V): 4.504 0.020 ----- 1.925 0.207 0.333 RESID 26 (S): 3.674 -0.063 ----- -1.550 0.273 -0.362 RESID 27 (G): 7.882 ----- ----- 2.619 ----- 0.712 RESID 28 (Q): 3.536 -0.065 ----- -1.466 1.342 0.798 RESID 29 (Q): 0.658 0.022 ----- ----- 0.392 0.611 RESID 30 (V): 7.123 0.206 ----- -0.613 -0.837 0.990 RESID 31 (R): 2.365 -0.190 ----- 0.659 -1.495 -0.437 RESID 32 (I): 3.273 ----- ----- ----- -1.689 0.401 RESID 33 (G): -0.227 ----- ----- 0.956 ----- 0.103 RESID 34 (I): 6.147 0.093 ----- 0.459 -1.138 1.454 RESID 35 (N): 5.418 0.144 ----- -0.456 0.389 0.282 RESID 36 (A): -1.402 -0.244 ----- 0.076 -1.094 0.201 RESID 37 (P): ----- -0.152 ----- 0.725 -0.070 ----- RESID 38 (K): 0.127 -0.404 ----- 1.149 0.182 -0.017 RESID 39 (D): -4.709 -0.143 ----- -1.353 -1.013 -0.309 RESID 40 (V): 8.853 -0.506 ----- 2.418 -3.556 0.606 RESID 41 (A): 8.153 -0.571 ----- 1.071 -1.017 0.544 RESID 42 (V): 6.375 -0.103 ----- -0.702 0.080 -0.162 RESID 43 (H): -3.706 0.629 ----- -1.465 4.823 0.219 RESID 44 (R): ----- -0.412 ----- 2.083 ----- ----- RESID 45 (E): 2.639 0.350 ----- -0.051 0.530 -1.101 RESID 46 (E): 0.884 0.130 ----- -0.084 -2.050 2.231 RESID 47 (I): 4.554 -0.106 ----- -1.320 -2.901 -0.391 RESID 48 (Y): -0.296 -0.261 ----- -0.001 0.656 -0.592 RESID 49 (Q): -1.269 -0.092 ----- 0.159 -0.324 0.578 RESID 50 (R): 3.605 -0.185 ----- 1.681 0.049 -0.392 RESID 51 (I): 1.681 -0.149 ----- 0.725 -0.187 0.653 RESID 52 (Q): 1.249 -0.257 ----- 1.629 0.887 0.391 RESID 53 (A): -0.371 0.066 ----- 0.004 -0.215 -0.257 RESID 54 (G): 1.813 ----- ----- 0.644 ----- -0.116 RESID 55 (L): 5.262 -0.532 ----- -0.308 -0.690 0.161 RESID 56 (T): -1.559 0.425 ----- -2.523 2.457 -0.540 RESID 57 (A): 6.100 -0.046 ----- 0.249 -1.235 0.496 RESID 58 (P): ----- 0.118 ----- -0.815 -0.225 ----- DATA CS_STAT_INFO N RMS: 3.840 ppm Count: 54 Average Difference: -1.935 +/- 3.348 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 62 Average Difference: -0.011 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 55 Average Difference: -0.126 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.702 ppm Count: 50 Average Difference: 0.293 +/- 1.693 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 54 Average Difference: -0.272 +/- 0.616 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 126.120 -0.262 RESID 2 (L): HA 4.588 4.588 4.823 -0.235 RESID 2 (L): CA 54.177 54.177 55.125 -0.948 RESID 2 (L): CB 42.383 42.383 43.005 -0.622 RESID 2 (L): H 8.415 8.415 8.471 -0.056 RESID 3 (I): N 130.863 130.863 123.889 6.974 RESID 3 (I): HA 4.853 4.853 4.439 0.414 RESID 3 (I): CA 60.319 60.319 60.970 -0.651 RESID 3 (I): CB 38.051 38.051 39.224 -1.173 RESID 3 (I): H 10.198 10.198 8.303 1.895 RESID 4 (L): N 123.561 123.561 126.375 -2.814 RESID 4 (L): HA 4.543 4.543 4.667 -0.124 RESID 4 (L): CA 52.407 52.407 53.819 -1.413 RESID 4 (L): CB 46.350 46.350 44.928 1.422 RESID 4 (L): H 8.846 8.846 8.186 0.660 RESID 5 (T): N 123.256 123.256 117.023 6.233 RESID 5 (T): HA 5.469 5.469 4.709 0.760 RESID 5 (T): CA 60.415 60.415 61.514 -1.099 RESID 5 (T): CB 69.449 69.449 69.755 -0.306 RESID 5 (T): H 9.094 9.094 8.289 0.805 RESID 6 (R): N 123.316 123.316 122.185 1.131 RESID 6 (R): HA 4.909 4.909 5.159 -0.250 RESID 6 (R): CA 55.056 55.056 54.511 0.545 RESID 6 (R): CB 38.720 38.720 33.374 5.346 RESID 6 (R): H 9.161 9.161 8.429 0.732 RESID 7 (K): N 122.466 122.466 120.419 2.047 RESID 7 (K): HA 5.213 5.213 4.600 0.613 RESID 7 (K): CA 54.024 54.024 55.120 -1.096 RESID 7 (K): CB 33.909 33.909 35.776 -1.867 RESID 7 (K): H 9.295 9.295 8.516 0.779 RESID 8 (V): N 118.123 118.123 119.731 -1.608 RESID 8 (V): HA 3.278 3.278 3.980 -0.702 RESID 8 (V): CA 65.914 65.914 63.585 2.329 RESID 8 (V): CB 31.589 31.589 29.937 1.652 RESID 8 (V): H 7.576 7.576 8.496 -0.920 RESID 9 (G): N 116.005 116.005 116.911 -0.906 RESID 9 (G): CA 44.582 44.582 44.781 -0.199 RESID 9 (G): H 9.255 9.255 9.159 0.096 RESID 10 (E): N 119.485 119.485 121.066 -1.581 RESID 10 (E): HA 4.882 4.882 4.656 0.226 RESID 10 (E): CA 55.692 55.692 55.545 0.147 RESID 10 (E): CB 32.583 32.583 31.270 1.313 RESID 10 (E): H 8.364 8.364 8.449 -0.085 RESID 11 (S): N 112.365 112.365 112.875 -0.510 RESID 11 (S): HA 5.866 5.866 5.332 0.534 RESID 11 (S): CA 57.942 57.942 57.291 0.651 RESID 11 (S): CB 67.035 67.035 66.400 0.635 RESID 11 (S): H 8.620 8.620 8.328 0.292 RESID 12 (I): N 124.398 124.398 120.890 3.508 RESID 12 (I): HA 4.342 4.342 4.540 -0.198 RESID 12 (I): CA 59.899 59.899 59.335 0.564 RESID 12 (I): CB 42.791 42.791 42.355 0.436 RESID 12 (I): H 9.260 9.260 8.992 0.268 RESID 13 (N): N 126.218 126.218 121.040 5.178 RESID 13 (N): HA 5.024 5.024 5.117 -0.093 RESID 13 (N): CA 53.319 53.319 52.447 0.872 RESID 13 (N): CB 41.462 41.462 41.700 -0.238 RESID 13 (N): H 9.364 9.364 8.513 0.851 RESID 14 (I): N 123.971 123.971 121.521 2.450 RESID 14 (I): HA 4.456 4.456 4.444 0.012 RESID 14 (I): CA 60.571 60.571 60.746 -0.175 RESID 14 (I): CB 38.524 38.524 41.232 -2.708 RESID 14 (I): H 8.451 8.451 8.554 -0.103 RESID 15 (G): N 115.306 115.306 114.178 1.128 RESID 15 (G): CA 46.060 46.060 45.938 0.123 RESID 15 (G): H 9.075 9.075 8.619 0.456 RESID 16 (D): N 120.409 120.409 122.692 -2.283 RESID 16 (D): HA 4.909 4.909 4.750 0.159 RESID 16 (D): CA 55.357 55.357 54.268 1.089 RESID 16 (D): CB 42.270 42.270 41.305 0.965 RESID 16 (D): H 8.713 8.713 8.374 0.339 RESID 17 (D): N 115.565 115.565 119.957 -4.392 RESID 17 (D): HA 4.729 4.729 4.908 -0.179 RESID 17 (D): CA 54.123 54.123 54.586 -0.463 RESID 17 (D): CB 42.518 42.518 43.735 -1.217 RESID 17 (D): H 8.149 8.149 7.860 0.289 RESID 18 (I): N 118.660 118.660 119.562 -0.902 RESID 18 (I): HA 5.178 5.178 5.078 0.100 RESID 18 (I): CA 60.154 60.154 60.425 -0.271 RESID 18 (I): CB 39.612 39.612 42.375 -2.763 RESID 18 (I): H 7.181 7.181 7.696 -0.515 RESID 19 (T): N 122.893 122.893 120.972 1.921 RESID 19 (T): HA 5.104 5.104 5.016 0.088 RESID 19 (T): CA 60.949 60.949 61.707 -0.758 RESID 19 (T): CB 71.669 71.669 72.376 -0.707 RESID 19 (T): H 8.922 8.922 8.434 0.488 RESID 20 (I): N 123.852 123.852 122.060 1.792 RESID 20 (I): HA 4.841 4.841 4.974 -0.133 RESID 20 (I): CA 58.930 58.930 59.156 -0.226 RESID 20 (I): CB 40.300 40.300 41.859 -1.559 RESID 20 (I): H 8.930 8.930 9.137 -0.207 RESID 21 (T): N 123.855 123.855 120.546 3.309 RESID 21 (T): HA 4.821 4.821 4.902 -0.081 RESID 21 (T): CA 61.436 61.436 62.080 -0.644 RESID 21 (T): CB 71.939 71.939 71.850 0.089 RESID 21 (T): H 9.372 9.372 8.733 0.639 RESID 22 (I): N 125.561 125.561 128.315 -2.754 RESID 22 (I): HA 4.092 4.092 4.333 -0.241 RESID 22 (I): CA 59.103 59.103 59.074 0.029 RESID 22 (I): CB 33.852 33.852 37.836 -3.984 RESID 22 (I): H 8.107 8.107 8.298 -0.191 RESID 23 (L): N 129.208 129.208 129.852 -0.644 RESID 23 (L): HA 4.267 4.267 4.219 0.048 RESID 23 (L): CA 55.490 55.490 55.674 -0.184 RESID 23 (L): CB 42.233 42.233 41.860 0.373 RESID 23 (L): H 8.910 8.910 8.210 0.700 RESID 24 (G): N 104.396 104.396 104.786 -0.390 RESID 24 (G): CA 45.968 45.968 44.739 1.229 RESID 24 (G): H 7.493 7.493 7.584 -0.091 RESID 25 (V): N 120.463 120.463 115.671 4.792 RESID 25 (V): HA 4.621 4.621 4.679 -0.058 RESID 25 (V): CA 61.523 61.523 58.724 2.799 RESID 25 (V): CB 35.733 35.733 35.167 0.566 RESID 25 (V): H 8.406 8.406 8.201 0.205 RESID 26 (S): N 121.835 121.835 116.477 5.358 RESID 26 (S): HA 4.612 4.612 4.709 -0.097 RESID 26 (S): CA 56.564 56.564 57.855 -1.291 RESID 26 (S): CB 63.858 63.858 63.529 0.329 RESID 26 (S): H 8.545 8.545 8.975 -0.430 RESID 27 (G): N 118.379 118.379 109.939 8.440 RESID 27 (G): CA 47.427 47.427 44.911 2.516 RESID 27 (G): H 8.714 8.714 8.284 0.430 RESID 28 (Q): N 124.776 124.776 122.152 2.624 RESID 28 (Q): HA 4.289 4.289 4.342 -0.053 RESID 28 (Q): CA 54.999 54.999 56.489 -1.490 RESID 28 (Q): CB 29.944 29.944 28.670 1.274 RESID 28 (Q): H 9.208 9.208 8.530 0.678 RESID 29 (Q): N 118.507 118.507 117.728 0.779 RESID 29 (Q): HA 4.572 4.572 4.574 -0.002 RESID 29 (Q): CB 31.386 31.386 31.014 0.372 RESID 29 (Q): H 8.423 8.423 7.690 0.733 RESID 30 (V): N 126.854 126.854 120.260 6.594 RESID 30 (V): HA 4.556 4.556 4.341 0.215 RESID 30 (V): CA 60.611 60.611 61.373 -0.762 RESID 30 (V): CB 34.293 34.293 35.407 -1.114 RESID 30 (V): H 9.304 9.304 8.385 0.919 RESID 31 (R): N 127.878 127.878 125.634 2.244 RESID 31 (R): HA 4.609 4.609 4.837 -0.228 RESID 31 (R): CA 55.568 55.568 54.892 0.676 RESID 31 (R): CB 31.531 31.531 33.348 -1.817 RESID 31 (R): H 8.683 8.683 8.980 -0.297 RESID 32 (I): N 127.071 127.071 123.047 4.024 RESID 32 (I): CB 40.655 40.655 42.316 -1.661 RESID 32 (I): H 8.958 8.958 8.534 0.424 RESID 33 (G): N 112.801 112.801 112.300 0.501 RESID 33 (G): CA 44.575 44.575 43.607 0.968 RESID 33 (G): H 9.114 9.114 9.024 0.090 RESID 34 (I): N 125.117 125.117 119.148 5.969 RESID 34 (I): HA 4.803 4.803 4.747 0.056 RESID 34 (I): CA 60.793 60.793 60.257 0.536 RESID 34 (I): CB 41.099 41.099 42.346 -1.247 RESID 34 (I): H 9.566 9.566 8.120 1.446 RESID 35 (N): N 129.274 129.274 123.823 5.451 RESID 35 (N): HA 5.079 5.079 4.940 0.139 RESID 35 (N): CA 52.186 52.186 52.540 -0.354 RESID 35 (N): CB 40.316 40.316 39.822 0.495 RESID 35 (N): H 8.908 8.908 8.666 0.242 RESID 36 (A): N 125.590 125.590 127.029 -1.439 RESID 36 (A): HA 5.062 5.062 5.290 -0.228 RESID 36 (A): CA 49.349 49.349 49.321 0.028 RESID 36 (A): CB 19.901 19.901 20.984 -1.083 RESID 36 (A): H 8.241 8.241 8.025 0.216 RESID 37 (P): HA 4.405 4.405 4.559 -0.154 RESID 37 (P): CA 62.896 62.896 62.166 0.730 RESID 37 (P): CB 32.402 32.402 32.477 -0.075 RESID 38 (K): N 120.951 120.951 119.534 1.417 RESID 38 (K): HA 3.763 3.763 4.121 -0.358 RESID 38 (K): CA 58.832 58.832 57.483 1.349 RESID 38 (K): CB 31.928 31.928 31.786 0.142 RESID 38 (K): H 8.549 8.549 8.659 -0.110 RESID 39 (D): N 113.835 113.835 118.001 -4.166 RESID 39 (D): HA 4.346 4.346 4.559 -0.213 RESID 39 (D): CA 54.069 54.069 55.573 -1.504 RESID 39 (D): CB 39.874 39.874 41.048 -1.174 RESID 39 (D): H 8.126 8.126 8.130 -0.004 RESID 40 (V): N 122.591 122.591 114.615 7.976 RESID 40 (V): HA 3.962 3.962 4.439 -0.477 RESID 40 (V): CA 61.925 61.925 59.685 2.240 RESID 40 (V): CB 31.845 31.845 35.205 -3.360 RESID 40 (V): H 8.002 8.002 7.499 0.503 RESID 41 (A): N 133.626 133.626 124.606 9.020 RESID 41 (A): HA 4.438 4.438 4.976 -0.538 RESID 41 (A): CA 52.191 52.191 51.351 0.840 RESID 41 (A): CB 19.050 19.050 20.015 -0.966 RESID 41 (A): H 8.884 8.884 8.252 0.632 RESID 42 (V): N 124.906 124.906 117.761 7.145 RESID 42 (V): HA 4.402 4.402 4.449 -0.047 RESID 42 (V): CA 60.561 60.561 61.545 -0.984 RESID 42 (V): CB 33.611 33.611 33.084 0.527 RESID 42 (V): H 7.812 7.812 7.739 0.073 RESID 43 (H): N 119.082 119.082 123.825 -4.743 RESID 43 (H): HA 5.459 5.459 4.807 0.652 RESID 43 (H): CA 53.943 53.943 55.177 -1.234 RESID 43 (H): CB 37.380 37.380 32.486 4.894 RESID 43 (H): H 8.652 8.652 8.402 0.250 RESID 44 (R): HA 3.949 3.949 4.495 -0.546 RESID 44 (R): CA 58.374 58.374 55.940 2.434 RESID 45 (E): N 126.045 126.045 121.741 4.304 RESID 45 (E): HA 4.344 4.344 3.942 0.402 RESID 45 (E): CA 59.920 59.920 59.969 -0.049 RESID 45 (E): CB 30.080 30.080 29.379 0.701 RESID 45 (E): H 7.873 7.873 9.051 -1.178 RESID 46 (E): N 118.418 118.418 117.860 0.558 RESID 46 (E): HA 4.248 4.248 4.083 0.165 RESID 46 (E): CA 58.767 58.767 59.133 -0.366 RESID 46 (E): CB 27.225 27.225 29.019 -1.794 RESID 46 (E): H 10.810 10.810 8.652 2.158 RESID 47 (I): N 122.170 122.170 117.444 4.726 RESID 47 (I): HA 3.816 3.816 3.927 -0.111 RESID 47 (I): CA 61.278 61.278 62.393 -1.115 RESID 47 (I): CB 35.483 35.483 38.243 -2.760 RESID 47 (I): H 7.221 7.221 7.564 -0.343 RESID 48 (Y): N 122.213 122.213 122.510 -0.297 RESID 48 (Y): HA 3.653 3.653 3.944 -0.291 RESID 48 (Y): CA 62.020 62.020 61.780 0.240 RESID 48 (Y): CB 39.050 39.050 38.228 0.822 RESID 48 (Y): H 8.115 8.115 8.621 -0.506 RESID 49 (Q): N 115.426 115.426 116.548 -1.122 RESID 49 (Q): HA 3.846 3.846 3.946 -0.100 RESID 49 (Q): CA 58.445 58.445 58.054 0.391 RESID 49 (Q): CB 28.192 28.192 28.551 -0.359 RESID 49 (Q): H 8.602 8.602 7.803 0.799 RESID 50 (R): N 120.058 120.058 117.003 3.055 RESID 50 (R): HA 3.990 3.990 4.143 -0.153 RESID 50 (R): CA 59.013 59.013 57.578 1.435 RESID 50 (R): CB 30.293 30.293 30.030 0.263 RESID 50 (R): H 7.171 7.171 7.614 -0.443 RESID 51 (I): N 120.766 120.766 120.413 0.353 RESID 51 (I): HA 3.629 3.629 3.766 -0.137 RESID 51 (I): CA 64.305 64.305 63.183 1.122 RESID 51 (I): CB 37.943 37.943 36.981 0.962 RESID 51 (I): H 7.893 7.893 6.960 0.933 RESID 52 (Q): N 119.013 119.013 117.766 1.247 RESID 52 (Q): HA 3.822 3.822 3.965 -0.143 RESID 52 (Q): CA 57.428 57.428 56.614 0.814 RESID 52 (Q): CB 28.280 28.280 27.117 1.163 RESID 52 (Q): H 7.907 7.907 7.327 0.580 RESID 53 (A): N 120.605 120.605 120.596 0.009 RESID 53 (A): HA 4.186 4.186 4.148 0.038 RESID 53 (A): CA 53.157 53.157 53.091 0.066 RESID 53 (A): CB 18.644 18.644 18.889 -0.245 RESID 53 (A): H 7.592 7.592 7.821 -0.229 RESID 54 (G): N 105.866 105.866 104.228 1.638 RESID 54 (G): CA 45.622 45.622 45.044 0.578 RESID 54 (G): H 7.720 7.720 7.779 -0.059 RESID 55 (L): N 120.773 120.773 115.813 4.960 RESID 55 (L): HA 4.326 4.326 4.983 -0.657 RESID 55 (L): CA 55.105 55.105 53.842 1.263 RESID 55 (L): CB 42.247 42.247 43.080 -0.833 RESID 55 (L): H 7.697 7.697 7.822 -0.125 RESID 56 (T): N 113.079 113.079 112.325 0.754 RESID 56 (T): HA 4.253 4.253 4.428 -0.175 RESID 56 (T): CA 61.320 61.320 62.764 -1.444 RESID 56 (T): CB 69.885 69.885 70.078 -0.193 RESID 56 (T): H 7.743 7.743 8.333 -0.590 RESID 57 (A): N 127.233 127.233 124.753 2.480 RESID 57 (A): HA 4.503 4.503 4.795 -0.292 RESID 57 (A): CA 50.569 50.569 50.716 -0.147 RESID 57 (A): CB 18.294 18.294 19.071 -0.777 RESID 57 (A): H 8.072 8.072 7.978 0.094 RESID 58 (P): HA 4.314 4.314 4.401 -0.087 RESID 58 (P): CA 63.364 63.364 62.621 0.743 RESID 58 (P): CB 31.856 31.856 32.243 -0.387 N HA C CA CB H RESID 3 (I): 6.974 0.414 ----- -0.651 -1.173 1.895 RESID 4 (L): -2.814 -0.124 ----- -1.413 1.422 0.660 RESID 5 (T): 6.233 0.760 ----- -1.099 -0.306 0.805 RESID 6 (R): 1.131 -0.250 ----- 0.545 5.346 0.732 RESID 7 (K): 2.047 0.613 ----- -1.096 -1.867 0.779 RESID 8 (V): -1.608 -0.702 ----- 2.329 1.652 -0.920 RESID 9 (G): -0.906 ----- ----- -0.199 ----- 0.096 RESID 10 (E): -1.581 0.226 ----- 0.147 1.313 -0.085 RESID 11 (S): -0.510 0.534 ----- 0.651 0.635 0.292 RESID 12 (I): 3.508 -0.198 ----- 0.564 0.436 0.268 RESID 13 (N): 5.178 -0.093 ----- 0.872 -0.238 0.851 RESID 14 (I): 2.450 0.012 ----- -0.175 -2.708 -0.103 RESID 15 (G): 1.128 ----- ----- 0.123 ----- 0.456 RESID 16 (D): -2.283 0.159 ----- 1.089 0.965 0.339 RESID 17 (D): -4.392 -0.179 ----- -0.463 -1.217 0.289 RESID 18 (I): -0.902 0.100 ----- -0.271 -2.763 -0.515 RESID 19 (T): 1.921 0.088 ----- -0.758 -0.707 0.488 RESID 20 (I): 1.792 -0.133 ----- -0.226 -1.559 -0.207 RESID 21 (T): 3.309 -0.081 ----- -0.644 0.089 0.639 RESID 22 (I): -2.754 -0.241 ----- 0.029 -3.984 -0.191 RESID 23 (L): -0.644 0.048 ----- -0.184 0.373 0.700 RESID 24 (G): -0.390 ----- ----- 1.229 ----- -0.091 RESID 25 (V): 4.792 -0.058 ----- 2.799 0.566 0.205 RESID 26 (S): 5.358 -0.097 ----- -1.291 0.329 -0.430 RESID 27 (G): 8.440 ----- ----- 2.516 ----- 0.430 RESID 28 (Q): 2.624 -0.053 ----- -1.490 1.274 0.678 RESID 29 (Q): 0.779 -0.002 ----- ----- 0.372 0.733 RESID 30 (V): 6.594 0.215 ----- -0.762 -1.114 0.919 RESID 31 (R): 2.244 -0.228 ----- 0.676 -1.817 -0.297 RESID 32 (I): 4.024 ----- ----- ----- -1.661 0.424 RESID 33 (G): 0.501 ----- ----- 0.968 ----- 0.090 RESID 34 (I): 5.969 0.056 ----- 0.536 -1.247 1.446 RESID 35 (N): 5.451 0.139 ----- -0.354 0.495 0.242 RESID 36 (A): -1.439 -0.228 ----- 0.028 -1.083 0.216 RESID 37 (P): ----- -0.154 ----- 0.730 -0.075 ----- RESID 38 (K): 1.417 -0.358 ----- 1.349 0.142 -0.110 RESID 39 (D): -4.166 -0.213 ----- -1.504 -1.174 -0.004 RESID 40 (V): 7.976 -0.477 ----- 2.240 -3.360 0.503 RESID 41 (A): 9.020 -0.538 ----- 0.840 -0.966 0.632 RESID 42 (V): 7.145 -0.047 ----- -0.984 0.527 0.073 RESID 43 (H): -4.743 0.652 ----- -1.234 4.894 0.250 RESID 44 (R): ----- -0.546 ----- 2.434 ----- ----- RESID 45 (E): 4.304 0.402 ----- -0.049 0.701 -1.178 RESID 46 (E): 0.558 0.165 ----- -0.366 -1.794 2.158 RESID 47 (I): 4.726 -0.111 ----- -1.115 -2.760 -0.343 RESID 48 (Y): -0.297 -0.291 ----- 0.240 0.822 -0.506 RESID 49 (Q): -1.122 -0.100 ----- 0.391 -0.359 0.799 RESID 50 (R): 3.055 -0.153 ----- 1.435 0.263 -0.443 RESID 51 (I): 0.353 -0.137 ----- 1.122 0.962 0.933 RESID 52 (Q): 1.247 -0.143 ----- 0.814 1.163 0.580 RESID 53 (A): 0.009 0.038 ----- 0.066 -0.245 -0.229 RESID 54 (G): 1.638 ----- ----- 0.578 ----- -0.059 RESID 55 (L): 4.960 -0.657 ----- 1.263 -0.833 -0.125 RESID 56 (T): 0.754 -0.175 ----- -1.444 -0.193 -0.590 RESID 57 (A): 2.480 -0.292 ----- -0.147 -0.777 0.094 RESID 58 (P): ----- -0.087 ----- 0.743 -0.387 ----- DATA CS_STAT_INFO N RMS: 3.832 ppm Count: 54 Average Difference: -1.875 +/- 3.373 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 62 Average Difference: 0.021 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 55 Average Difference: -0.191 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.695 ppm Count: 50 Average Difference: 0.245 +/- 1.695 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 54 Average Difference: -0.263 +/- 0.615 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 127.243 -1.385 RESID 2 (L): HA 4.588 4.588 4.941 -0.353 RESID 2 (L): CA 54.177 54.177 54.503 -0.326 RESID 2 (L): CB 42.383 42.383 43.538 -1.155 RESID 2 (L): H 8.415 8.415 8.579 -0.164 RESID 3 (I): N 130.863 130.863 125.083 5.780 RESID 3 (I): HA 4.853 4.853 4.532 0.321 RESID 3 (I): CA 60.319 60.319 60.758 -0.439 RESID 3 (I): CB 38.051 38.051 39.738 -1.687 RESID 3 (I): H 10.198 10.198 8.301 1.897 RESID 4 (L): N 123.561 123.561 125.459 -1.898 RESID 4 (L): HA 4.543 4.543 4.704 -0.161 RESID 4 (L): CA 52.407 52.407 53.979 -1.572 RESID 4 (L): CB 46.350 46.350 45.187 1.163 RESID 4 (L): H 8.846 8.846 8.263 0.583 RESID 5 (T): N 123.256 123.256 114.765 8.491 RESID 5 (T): HA 5.469 5.469 4.556 0.913 RESID 5 (T): CA 60.415 60.415 61.414 -0.999 RESID 5 (T): CB 69.449 69.449 69.573 -0.124 RESID 5 (T): H 9.094 9.094 8.241 0.853 RESID 6 (R): N 123.316 123.316 122.145 1.171 RESID 6 (R): HA 4.909 4.909 4.785 0.124 RESID 6 (R): CA 55.056 55.056 54.673 0.383 RESID 6 (R): CB 38.720 38.720 32.980 5.739 RESID 6 (R): H 9.161 9.161 8.455 0.706 RESID 7 (K): N 122.466 122.466 122.730 -0.264 RESID 7 (K): HA 5.213 5.213 4.440 0.773 RESID 7 (K): CA 54.024 54.024 55.296 -1.272 RESID 7 (K): CB 33.909 33.909 33.596 0.313 RESID 7 (K): H 9.295 9.295 9.301 -0.006 RESID 8 (V): N 118.123 118.123 118.703 -0.580 RESID 8 (V): HA 3.278 3.278 3.871 -0.593 RESID 8 (V): CA 65.914 65.914 63.580 2.334 RESID 8 (V): CB 31.589 31.589 29.906 1.683 RESID 8 (V): H 7.576 7.576 8.274 -0.698 RESID 9 (G): N 116.005 116.005 116.782 -0.777 RESID 9 (G): CA 44.582 44.582 44.798 -0.216 RESID 9 (G): H 9.255 9.255 9.030 0.225 RESID 10 (E): N 119.485 119.485 121.158 -1.673 RESID 10 (E): HA 4.882 4.882 4.629 0.253 RESID 10 (E): CA 55.692 55.692 55.718 -0.026 RESID 10 (E): CB 32.583 32.583 31.487 1.096 RESID 10 (E): H 8.364 8.364 8.429 -0.065 RESID 11 (S): N 112.365 112.365 112.722 -0.357 RESID 11 (S): HA 5.866 5.866 5.348 0.518 RESID 11 (S): CA 57.942 57.942 57.172 0.770 RESID 11 (S): CB 67.035 67.035 66.177 0.858 RESID 11 (S): H 8.620 8.620 8.317 0.303 RESID 12 (I): N 124.398 124.398 120.451 3.947 RESID 12 (I): HA 4.342 4.342 4.509 -0.167 RESID 12 (I): CA 59.899 59.899 59.244 0.655 RESID 12 (I): CB 42.791 42.791 42.310 0.480 RESID 12 (I): H 9.260 9.260 8.926 0.334 RESID 13 (N): N 126.218 126.218 120.976 5.242 RESID 13 (N): HA 5.024 5.024 5.259 -0.235 RESID 13 (N): CA 53.319 53.319 52.436 0.883 RESID 13 (N): CB 41.462 41.462 41.717 -0.255 RESID 13 (N): H 9.364 9.364 8.511 0.853 RESID 14 (I): N 123.971 123.971 121.791 2.180 RESID 14 (I): HA 4.456 4.456 4.447 0.009 RESID 14 (I): CA 60.571 60.571 60.700 -0.129 RESID 14 (I): CB 38.524 38.524 41.229 -2.705 RESID 14 (I): H 8.451 8.451 8.563 -0.112 RESID 15 (G): N 115.306 115.306 114.118 1.188 RESID 15 (G): CA 46.060 46.060 45.969 0.091 RESID 15 (G): H 9.075 9.075 8.620 0.455 RESID 16 (D): N 120.409 120.409 122.747 -2.338 RESID 16 (D): HA 4.909 4.909 4.754 0.155 RESID 16 (D): CA 55.357 55.357 54.274 1.083 RESID 16 (D): CB 42.270 42.270 41.291 0.979 RESID 16 (D): H 8.713 8.713 8.369 0.344 RESID 17 (D): N 115.565 115.565 119.907 -4.342 RESID 17 (D): HA 4.729 4.729 4.905 -0.176 RESID 17 (D): CA 54.123 54.123 54.580 -0.457 RESID 17 (D): CB 42.518 42.518 43.741 -1.223 RESID 17 (D): H 8.149 8.149 7.833 0.316 RESID 18 (I): N 118.660 118.660 119.737 -1.077 RESID 18 (I): HA 5.178 5.178 5.119 0.059 RESID 18 (I): CA 60.154 60.154 60.365 -0.212 RESID 18 (I): CB 39.612 39.612 42.377 -2.765 RESID 18 (I): H 7.181 7.181 7.753 -0.572 RESID 19 (T): N 122.893 122.893 120.868 2.025 RESID 19 (T): HA 5.104 5.104 5.075 0.029 RESID 19 (T): CA 60.949 60.949 61.371 -0.422 RESID 19 (T): CB 71.669 71.669 72.142 -0.473 RESID 19 (T): H 8.922 8.922 8.460 0.462 RESID 20 (I): N 123.852 123.852 121.696 2.156 RESID 20 (I): HA 4.841 4.841 4.981 -0.140 RESID 20 (I): CA 58.930 58.930 58.935 -0.005 RESID 20 (I): CB 40.300 40.300 41.848 -1.548 RESID 20 (I): H 8.930 8.930 9.016 -0.086 RESID 21 (T): N 123.855 123.855 120.019 3.836 RESID 21 (T): HA 4.821 4.821 4.958 -0.137 RESID 21 (T): CA 61.436 61.436 61.752 -0.316 RESID 21 (T): CB 71.939 71.939 72.125 -0.186 RESID 21 (T): H 9.372 9.372 8.841 0.531 RESID 22 (I): N 125.561 125.561 128.197 -2.636 RESID 22 (I): HA 4.092 4.092 4.423 -0.331 RESID 22 (I): CA 59.103 59.103 58.679 0.424 RESID 22 (I): CB 33.852 33.852 37.909 -4.057 RESID 22 (I): H 8.107 8.107 8.430 -0.323 RESID 23 (L): N 129.208 129.208 130.132 -0.924 RESID 23 (L): HA 4.267 4.267 4.209 0.058 RESID 23 (L): CA 55.490 55.490 55.858 -0.368 RESID 23 (L): CB 42.233 42.233 41.816 0.417 RESID 23 (L): H 8.910 8.910 8.389 0.521 RESID 24 (G): N 104.396 104.396 103.923 0.473 RESID 24 (G): CA 45.968 45.968 44.800 1.169 RESID 24 (G): H 7.493 7.493 7.656 -0.163 RESID 25 (V): N 120.463 120.463 115.301 5.162 RESID 25 (V): HA 4.621 4.621 4.566 0.055 RESID 25 (V): CA 61.523 61.523 59.271 2.252 RESID 25 (V): CB 35.733 35.733 34.875 0.858 RESID 25 (V): H 8.406 8.406 8.187 0.219 RESID 26 (S): N 121.835 121.835 117.554 4.281 RESID 26 (S): HA 4.612 4.612 4.771 -0.159 RESID 26 (S): CA 56.564 56.564 57.919 -1.355 RESID 26 (S): CB 63.858 63.858 63.779 0.079 RESID 26 (S): H 8.545 8.545 8.690 -0.145 RESID 27 (G): N 118.379 118.379 111.533 6.846 RESID 27 (G): CA 47.427 47.427 45.546 1.881 RESID 27 (G): H 8.714 8.714 8.556 0.158 RESID 28 (Q): N 124.776 124.776 122.883 1.893 RESID 28 (Q): HA 4.289 4.289 4.526 -0.237 RESID 28 (Q): CA 54.999 54.999 55.439 -0.440 RESID 28 (Q): CB 29.944 29.944 29.725 0.219 RESID 28 (Q): H 9.208 9.208 8.577 0.631 RESID 29 (Q): N 118.507 118.507 119.673 -1.166 RESID 29 (Q): HA 4.572 4.572 4.517 0.055 RESID 29 (Q): CB 31.386 31.386 30.744 0.642 RESID 29 (Q): H 8.423 8.423 7.925 0.498 RESID 30 (V): N 126.854 126.854 119.140 7.714 RESID 30 (V): HA 4.556 4.556 4.390 0.166 RESID 30 (V): CA 60.611 60.611 61.084 -0.473 RESID 30 (V): CB 34.293 34.293 34.930 -0.637 RESID 30 (V): H 9.304 9.304 8.264 1.040 RESID 31 (R): N 127.878 127.878 125.904 1.974 RESID 31 (R): HA 4.609 4.609 4.805 -0.196 RESID 31 (R): CA 55.568 55.568 55.040 0.528 RESID 31 (R): CB 31.531 31.531 33.212 -1.681 RESID 31 (R): H 8.683 8.683 9.012 -0.329 RESID 32 (I): N 127.071 127.071 123.592 3.479 RESID 32 (I): CB 40.655 40.655 42.416 -1.761 RESID 32 (I): H 8.958 8.958 8.550 0.408 RESID 33 (G): N 112.801 112.801 112.821 -0.020 RESID 33 (G): CA 44.575 44.575 43.623 0.952 RESID 33 (G): H 9.114 9.114 9.025 0.089 RESID 34 (I): N 125.117 125.117 119.079 6.038 RESID 34 (I): HA 4.803 4.803 4.758 0.045 RESID 34 (I): CA 60.793 60.793 60.273 0.520 RESID 34 (I): CB 41.099 41.099 42.338 -1.239 RESID 34 (I): H 9.566 9.566 8.117 1.449 RESID 35 (N): N 129.274 129.274 123.808 5.466 RESID 35 (N): HA 5.079 5.079 4.949 0.130 RESID 35 (N): CA 52.186 52.186 52.564 -0.378 RESID 35 (N): CB 40.316 40.316 39.991 0.325 RESID 35 (N): H 8.908 8.908 8.716 0.192 RESID 36 (A): N 125.590 125.590 127.261 -1.671 RESID 36 (A): HA 5.062 5.062 5.288 -0.226 RESID 36 (A): CA 49.349 49.349 49.416 -0.067 RESID 36 (A): CB 19.901 19.901 21.021 -1.120 RESID 36 (A): H 8.241 8.241 8.063 0.178 RESID 37 (P): HA 4.405 4.405 4.587 -0.182 RESID 37 (P): CA 62.896 62.896 62.099 0.797 RESID 37 (P): CB 32.402 32.402 32.489 -0.087 RESID 38 (K): N 120.951 120.951 120.672 0.279 RESID 38 (K): HA 3.763 3.763 4.146 -0.383 RESID 38 (K): CA 58.832 58.832 57.661 1.171 RESID 38 (K): CB 31.928 31.928 31.729 0.199 RESID 38 (K): H 8.549 8.549 8.555 -0.006 RESID 39 (D): N 113.835 113.835 118.908 -5.073 RESID 39 (D): HA 4.346 4.346 4.480 -0.134 RESID 39 (D): CA 54.069 54.069 55.252 -1.183 RESID 39 (D): CB 39.874 39.874 40.978 -1.104 RESID 39 (D): H 8.126 8.126 8.413 -0.287 RESID 40 (V): N 122.591 122.591 114.476 8.115 RESID 40 (V): HA 3.962 3.962 4.447 -0.485 RESID 40 (V): CA 61.925 61.925 59.816 2.109 RESID 40 (V): CB 31.845 31.845 35.317 -3.472 RESID 40 (V): H 8.002 8.002 7.438 0.564 RESID 41 (A): N 133.626 133.626 126.042 7.584 RESID 41 (A): HA 4.438 4.438 4.988 -0.550 RESID 41 (A): CA 52.191 52.191 51.469 0.722 RESID 41 (A): CB 19.050 19.050 20.264 -1.214 RESID 41 (A): H 8.884 8.884 8.264 0.620 RESID 42 (V): N 124.906 124.906 118.285 6.621 RESID 42 (V): HA 4.402 4.402 4.420 -0.018 RESID 42 (V): CA 60.561 60.561 61.803 -1.242 RESID 42 (V): CB 33.611 33.611 32.440 1.171 RESID 42 (V): H 7.812 7.812 7.795 0.017 RESID 43 (H): N 119.082 119.082 123.784 -4.702 RESID 43 (H): HA 5.459 5.459 4.791 0.668 RESID 43 (H): CA 53.943 53.943 55.127 -1.184 RESID 43 (H): CB 37.380 37.380 32.121 5.259 RESID 43 (H): H 8.652 8.652 8.294 0.358 RESID 44 (R): HA 3.949 3.949 4.353 -0.404 RESID 44 (R): CA 58.374 58.374 56.239 2.135 RESID 45 (E): N 126.045 126.045 122.235 3.810 RESID 45 (E): HA 4.344 4.344 3.962 0.382 RESID 45 (E): CA 59.920 59.920 59.623 0.297 RESID 45 (E): CB 30.080 30.080 29.583 0.497 RESID 45 (E): H 7.873 7.873 8.909 -1.036 RESID 46 (E): N 118.418 118.418 118.088 0.330 RESID 46 (E): HA 4.248 4.248 4.145 0.103 RESID 46 (E): CA 58.767 58.767 58.822 -0.055 RESID 46 (E): CB 27.225 27.225 29.382 -2.157 RESID 46 (E): H 10.810 10.810 8.538 2.272 RESID 47 (I): N 122.170 122.170 118.485 3.685 RESID 47 (I): HA 3.816 3.816 3.890 -0.074 RESID 47 (I): CA 61.278 61.278 62.473 -1.195 RESID 47 (I): CB 35.483 35.483 38.177 -2.694 RESID 47 (I): H 7.221 7.221 7.486 -0.265 RESID 48 (Y): N 122.213 122.213 122.178 0.035 RESID 48 (Y): HA 3.653 3.653 3.925 -0.272 RESID 48 (Y): CA 62.020 62.020 62.073 -0.053 RESID 48 (Y): CB 39.050 39.050 38.267 0.783 RESID 48 (Y): H 8.115 8.115 8.687 -0.572 RESID 49 (Q): N 115.426 115.426 116.578 -1.152 RESID 49 (Q): HA 3.846 3.846 3.974 -0.128 RESID 49 (Q): CA 58.445 58.445 58.037 0.408 RESID 49 (Q): CB 28.192 28.192 28.538 -0.346 RESID 49 (Q): H 8.602 8.602 7.867 0.735 RESID 50 (R): N 120.058 120.058 116.548 3.510 RESID 50 (R): HA 3.990 3.990 4.174 -0.184 RESID 50 (R): CA 59.013 59.013 57.277 1.736 RESID 50 (R): CB 30.293 30.293 30.237 0.056 RESID 50 (R): H 7.171 7.171 7.588 -0.417 RESID 51 (I): N 120.766 120.766 119.006 1.760 RESID 51 (I): HA 3.629 3.629 3.749 -0.120 RESID 51 (I): CA 64.305 64.305 63.630 0.675 RESID 51 (I): CB 37.943 37.943 37.994 -0.051 RESID 51 (I): H 7.893 7.893 7.013 0.880 RESID 52 (Q): N 119.013 119.013 117.539 1.474 RESID 52 (Q): HA 3.822 3.822 3.982 -0.160 RESID 52 (Q): CA 57.428 57.428 56.477 0.951 RESID 52 (Q): CB 28.280 28.280 27.405 0.875 RESID 52 (Q): H 7.907 7.907 7.434 0.473 RESID 53 (A): N 120.605 120.605 120.689 -0.084 RESID 53 (A): HA 4.186 4.186 4.155 0.031 RESID 53 (A): CA 53.157 53.157 53.081 0.076 RESID 53 (A): CB 18.644 18.644 18.898 -0.254 RESID 53 (A): H 7.592 7.592 7.832 -0.240 RESID 54 (G): N 105.866 105.866 104.258 1.608 RESID 54 (G): CA 45.622 45.622 45.004 0.619 RESID 54 (G): H 7.720 7.720 7.715 0.005 RESID 55 (L): N 120.773 120.773 116.523 4.250 RESID 55 (L): HA 4.326 4.326 4.986 -0.660 RESID 55 (L): CA 55.105 55.105 53.917 1.188 RESID 55 (L): CB 42.247 42.247 42.677 -0.430 RESID 55 (L): H 7.697 7.697 7.753 -0.056 RESID 56 (T): N 113.079 113.079 112.415 0.664 RESID 56 (T): HA 4.253 4.253 4.428 -0.175 RESID 56 (T): CA 61.320 61.320 61.846 -0.526 RESID 56 (T): CB 69.885 69.885 69.732 0.153 RESID 56 (T): H 7.743 7.743 8.285 -0.542 RESID 57 (A): N 127.233 127.233 124.167 3.066 RESID 57 (A): HA 4.503 4.503 4.729 -0.226 RESID 57 (A): CA 50.569 50.569 50.510 0.059 RESID 57 (A): CB 18.294 18.294 19.130 -0.836 RESID 57 (A): H 8.072 8.072 7.882 0.190 RESID 58 (P): HA 4.314 4.314 4.406 -0.092 RESID 58 (P): CA 63.364 63.364 62.339 1.025 RESID 58 (P): CB 31.856 31.856 32.376 -0.520 N HA C CA CB H RESID 3 (I): 5.780 0.321 ----- -0.439 -1.687 1.897 RESID 4 (L): -1.898 -0.161 ----- -1.572 1.163 0.583 RESID 5 (T): 8.491 0.913 ----- -0.999 -0.124 0.853 RESID 6 (R): 1.171 0.124 ----- 0.383 5.739 0.706 RESID 7 (K): -0.264 0.773 ----- -1.272 0.313 -0.006 RESID 8 (V): -0.580 -0.593 ----- 2.334 1.683 -0.698 RESID 9 (G): -0.777 ----- ----- -0.216 ----- 0.225 RESID 10 (E): -1.673 0.253 ----- -0.026 1.096 -0.065 RESID 11 (S): -0.357 0.518 ----- 0.770 0.858 0.303 RESID 12 (I): 3.947 -0.167 ----- 0.655 0.480 0.334 RESID 13 (N): 5.242 -0.235 ----- 0.883 -0.255 0.853 RESID 14 (I): 2.180 0.009 ----- -0.129 -2.705 -0.112 RESID 15 (G): 1.188 ----- ----- 0.091 ----- 0.455 RESID 16 (D): -2.338 0.155 ----- 1.083 0.979 0.344 RESID 17 (D): -4.342 -0.176 ----- -0.457 -1.223 0.316 RESID 18 (I): -1.077 0.059 ----- -0.212 -2.765 -0.572 RESID 19 (T): 2.025 0.029 ----- -0.422 -0.473 0.462 RESID 20 (I): 2.156 -0.140 ----- -0.005 -1.548 -0.086 RESID 21 (T): 3.836 -0.137 ----- -0.316 -0.186 0.531 RESID 22 (I): -2.636 -0.331 ----- 0.424 -4.057 -0.323 RESID 23 (L): -0.924 0.058 ----- -0.368 0.417 0.521 RESID 24 (G): 0.473 ----- ----- 1.169 ----- -0.163 RESID 25 (V): 5.162 0.055 ----- 2.252 0.858 0.219 RESID 26 (S): 4.281 -0.159 ----- -1.355 0.079 -0.145 RESID 27 (G): 6.846 ----- ----- 1.881 ----- 0.158 RESID 28 (Q): 1.893 -0.237 ----- -0.440 0.219 0.631 RESID 29 (Q): -1.166 0.055 ----- ----- 0.642 0.498 RESID 30 (V): 7.714 0.166 ----- -0.473 -0.637 1.040 RESID 31 (R): 1.974 -0.196 ----- 0.528 -1.681 -0.329 RESID 32 (I): 3.479 ----- ----- ----- -1.761 0.408 RESID 33 (G): -0.020 ----- ----- 0.952 ----- 0.089 RESID 34 (I): 6.038 0.045 ----- 0.520 -1.239 1.449 RESID 35 (N): 5.466 0.130 ----- -0.378 0.325 0.192 RESID 36 (A): -1.671 -0.226 ----- -0.067 -1.120 0.178 RESID 37 (P): ----- -0.182 ----- 0.797 -0.087 ----- RESID 38 (K): 0.279 -0.383 ----- 1.171 0.199 -0.006 RESID 39 (D): -5.073 -0.134 ----- -1.183 -1.104 -0.287 RESID 40 (V): 8.115 -0.485 ----- 2.109 -3.472 0.564 RESID 41 (A): 7.584 -0.550 ----- 0.722 -1.214 0.620 RESID 42 (V): 6.621 -0.018 ----- -1.242 1.171 0.017 RESID 43 (H): -4.702 0.668 ----- -1.184 5.259 0.358 RESID 44 (R): ----- -0.404 ----- 2.135 ----- ----- RESID 45 (E): 3.810 0.382 ----- 0.297 0.497 -1.036 RESID 46 (E): 0.330 0.103 ----- -0.055 -2.157 2.272 RESID 47 (I): 3.685 -0.074 ----- -1.195 -2.694 -0.265 RESID 48 (Y): 0.035 -0.272 ----- -0.053 0.783 -0.572 RESID 49 (Q): -1.152 -0.128 ----- 0.408 -0.346 0.735 RESID 50 (R): 3.510 -0.184 ----- 1.736 0.056 -0.417 RESID 51 (I): 1.760 -0.120 ----- 0.675 -0.051 0.880 RESID 52 (Q): 1.474 -0.160 ----- 0.951 0.875 0.473 RESID 53 (A): -0.084 0.031 ----- 0.076 -0.254 -0.240 RESID 54 (G): 1.608 ----- ----- 0.619 ----- 0.005 RESID 55 (L): 4.250 -0.660 ----- 1.188 -0.430 -0.056 RESID 56 (T): 0.664 -0.175 ----- -0.526 0.153 -0.542 RESID 57 (A): 3.066 -0.226 ----- 0.059 -0.836 0.190 RESID 58 (P): ----- -0.092 ----- 1.025 -0.520 ----- DATA CS_STAT_INFO N RMS: 3.743 ppm Count: 54 Average Difference: -1.741 +/- 3.345 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 62 Average Difference: 0.014 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 55 Average Difference: -0.236 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.729 ppm Count: 50 Average Difference: 0.239 +/- 1.730 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 54 Average Difference: -0.246 +/- 0.599 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 127.110 -1.252 RESID 2 (L): HA 4.588 4.588 4.941 -0.353 RESID 2 (L): CA 54.177 54.177 54.485 -0.308 RESID 2 (L): CB 42.383 42.383 43.465 -1.082 RESID 2 (L): H 8.415 8.415 8.578 -0.163 RESID 3 (I): N 130.863 130.863 125.020 5.843 RESID 3 (I): HA 4.853 4.853 4.533 0.320 RESID 3 (I): CA 60.319 60.319 60.703 -0.384 RESID 3 (I): CB 38.051 38.051 39.790 -1.739 RESID 3 (I): H 10.198 10.198 8.298 1.900 RESID 4 (L): N 123.561 123.561 125.370 -1.809 RESID 4 (L): HA 4.543 4.543 4.692 -0.149 RESID 4 (L): CA 52.407 52.407 53.871 -1.464 RESID 4 (L): CB 46.350 46.350 44.903 1.447 RESID 4 (L): H 8.846 8.846 8.361 0.485 RESID 5 (T): N 123.256 123.256 117.584 5.672 RESID 5 (T): HA 5.469 5.469 4.765 0.704 RESID 5 (T): CA 60.415 60.415 61.533 -1.118 RESID 5 (T): CB 69.449 69.449 69.585 -0.136 RESID 5 (T): H 9.094 9.094 8.273 0.821 RESID 6 (R): N 123.316 123.316 122.333 0.983 RESID 6 (R): HA 4.909 4.909 5.060 -0.151 RESID 6 (R): CA 55.056 55.056 54.739 0.317 RESID 6 (R): CB 38.720 38.720 33.588 5.132 RESID 6 (R): H 9.161 9.161 8.451 0.710 RESID 7 (K): N 122.466 122.466 120.125 2.341 RESID 7 (K): HA 5.213 5.213 4.662 0.551 RESID 7 (K): CA 54.024 54.024 55.151 -1.127 RESID 7 (K): CB 33.909 33.909 35.810 -1.901 RESID 7 (K): H 9.295 9.295 8.617 0.678 RESID 8 (V): N 118.123 118.123 119.035 -0.912 RESID 8 (V): HA 3.278 3.278 3.805 -0.527 RESID 8 (V): CA 65.914 65.914 63.667 2.247 RESID 8 (V): CB 31.589 31.589 30.573 1.016 RESID 8 (V): H 7.576 7.576 8.500 -0.924 RESID 9 (G): N 116.005 116.005 115.363 0.642 RESID 9 (G): CA 44.582 44.582 44.630 -0.048 RESID 9 (G): H 9.255 9.255 9.107 0.148 RESID 10 (E): N 119.485 119.485 120.864 -1.379 RESID 10 (E): HA 4.882 4.882 4.528 0.354 RESID 10 (E): CA 55.692 55.692 56.108 -0.416 RESID 10 (E): CB 32.583 32.583 31.117 1.466 RESID 10 (E): H 8.364 8.364 8.216 0.148 RESID 11 (S): N 112.365 112.365 113.530 -1.165 RESID 11 (S): HA 5.866 5.866 5.377 0.489 RESID 11 (S): CA 57.942 57.942 56.874 1.068 RESID 11 (S): CB 67.035 67.035 66.236 0.799 RESID 11 (S): H 8.620 8.620 8.382 0.238 RESID 12 (I): N 124.398 124.398 121.312 3.086 RESID 12 (I): HA 4.342 4.342 4.431 -0.089 RESID 12 (I): CA 59.899 59.899 59.424 0.475 RESID 12 (I): CB 42.791 42.791 42.484 0.307 RESID 12 (I): H 9.260 9.260 9.037 0.223 RESID 13 (N): N 126.218 126.218 121.010 5.208 RESID 13 (N): HA 5.024 5.024 5.131 -0.107 RESID 13 (N): CA 53.319 53.319 52.428 0.891 RESID 13 (N): CB 41.462 41.462 41.448 0.014 RESID 13 (N): H 9.364 9.364 8.513 0.851 RESID 14 (I): N 123.971 123.971 121.956 2.015 RESID 14 (I): HA 4.456 4.456 4.439 0.017 RESID 14 (I): CA 60.571 60.571 60.718 -0.146 RESID 14 (I): CB 38.524 38.524 41.055 -2.531 RESID 14 (I): H 8.451 8.451 8.498 -0.047 RESID 15 (G): N 115.306 115.306 114.427 0.879 RESID 15 (G): CA 46.060 46.060 46.061 -0.001 RESID 15 (G): H 9.075 9.075 8.582 0.493 RESID 16 (D): N 120.409 120.409 121.019 -0.610 RESID 16 (D): HA 4.909 4.909 4.704 0.205 RESID 16 (D): CA 55.357 55.357 54.060 1.296 RESID 16 (D): CB 42.270 42.270 41.315 0.955 RESID 16 (D): H 8.713 8.713 8.340 0.373 RESID 17 (D): N 115.565 115.565 120.019 -4.454 RESID 17 (D): HA 4.729 4.729 4.900 -0.171 RESID 17 (D): CA 54.123 54.123 54.681 -0.558 RESID 17 (D): CB 42.518 42.518 43.727 -1.209 RESID 17 (D): H 8.149 8.149 7.846 0.303 RESID 18 (I): N 118.660 118.660 119.497 -0.837 RESID 18 (I): HA 5.178 5.178 5.089 0.089 RESID 18 (I): CA 60.154 60.154 60.432 -0.279 RESID 18 (I): CB 39.612 39.612 42.437 -2.825 RESID 18 (I): H 7.181 7.181 7.664 -0.483 RESID 19 (T): N 122.893 122.893 120.803 2.090 RESID 19 (T): HA 5.104 5.104 5.068 0.036 RESID 19 (T): CA 60.949 60.949 61.670 -0.721 RESID 19 (T): CB 71.669 71.669 72.341 -0.672 RESID 19 (T): H 8.922 8.922 8.318 0.604 RESID 20 (I): N 123.852 123.852 122.195 1.657 RESID 20 (I): HA 4.841 4.841 5.031 -0.190 RESID 20 (I): CA 58.930 58.930 59.167 -0.237 RESID 20 (I): CB 40.300 40.300 42.045 -1.745 RESID 20 (I): H 8.930 8.930 9.062 -0.132 RESID 21 (T): N 123.855 123.855 119.828 4.027 RESID 21 (T): HA 4.821 4.821 4.946 -0.125 RESID 21 (T): CA 61.436 61.436 61.629 -0.193 RESID 21 (T): CB 71.939 71.939 72.040 -0.101 RESID 21 (T): H 9.372 9.372 8.689 0.683 RESID 22 (I): N 125.561 125.561 127.987 -2.426 RESID 22 (I): HA 4.092 4.092 4.335 -0.243 RESID 22 (I): CA 59.103 59.103 59.126 -0.023 RESID 22 (I): CB 33.852 33.852 37.859 -4.007 RESID 22 (I): H 8.107 8.107 8.477 -0.370 RESID 23 (L): N 129.208 129.208 129.809 -0.601 RESID 23 (L): HA 4.267 4.267 4.210 0.057 RESID 23 (L): CA 55.490 55.490 55.759 -0.269 RESID 23 (L): CB 42.233 42.233 41.854 0.379 RESID 23 (L): H 8.910 8.910 8.218 0.692 RESID 24 (G): N 104.396 104.396 104.513 -0.117 RESID 24 (G): CA 45.968 45.968 44.804 1.164 RESID 24 (G): H 7.493 7.493 7.628 -0.135 RESID 25 (V): N 120.463 120.463 116.547 3.916 RESID 25 (V): HA 4.621 4.621 4.623 -0.002 RESID 25 (V): CA 61.523 61.523 59.242 2.281 RESID 25 (V): CB 35.733 35.733 35.257 0.476 RESID 25 (V): H 8.406 8.406 8.148 0.258 RESID 26 (S): N 121.835 121.835 116.194 5.641 RESID 26 (S): HA 4.612 4.612 4.648 -0.036 RESID 26 (S): CA 56.564 56.564 58.405 -1.841 RESID 26 (S): CB 63.858 63.858 64.609 -0.751 RESID 26 (S): H 8.545 8.545 8.673 -0.128 RESID 27 (G): N 118.379 118.379 110.759 7.620 RESID 27 (G): CA 47.427 47.427 44.820 2.607 RESID 27 (G): H 8.714 8.714 7.769 0.945 RESID 28 (Q): N 124.776 124.776 121.640 3.136 RESID 28 (Q): HA 4.289 4.289 4.360 -0.071 RESID 28 (Q): CA 54.999 54.999 56.385 -1.386 RESID 28 (Q): CB 29.944 29.944 28.781 1.163 RESID 28 (Q): H 9.208 9.208 8.469 0.739 RESID 29 (Q): N 118.507 118.507 118.381 0.126 RESID 29 (Q): HA 4.572 4.572 4.441 0.131 RESID 29 (Q): CB 31.386 31.386 30.291 1.095 RESID 29 (Q): H 8.423 8.423 8.067 0.356 RESID 30 (V): N 126.854 126.854 119.499 7.355 RESID 30 (V): HA 4.556 4.556 4.337 0.219 RESID 30 (V): CA 60.611 60.611 61.304 -0.693 RESID 30 (V): CB 34.293 34.293 35.111 -0.818 RESID 30 (V): H 9.304 9.304 8.264 1.040 RESID 31 (R): N 127.878 127.878 125.403 2.475 RESID 31 (R): HA 4.609 4.609 4.807 -0.198 RESID 31 (R): CA 55.568 55.568 54.949 0.619 RESID 31 (R): CB 31.531 31.531 33.345 -1.814 RESID 31 (R): H 8.683 8.683 8.980 -0.297 RESID 32 (I): N 127.071 127.071 123.186 3.885 RESID 32 (I): CB 40.655 40.655 42.322 -1.667 RESID 32 (I): H 8.958 8.958 8.542 0.416 RESID 33 (G): N 112.801 112.801 112.110 0.691 RESID 33 (G): CA 44.575 44.575 43.666 0.909 RESID 33 (G): H 9.114 9.114 8.974 0.140 RESID 34 (I): N 125.117 125.117 119.262 5.855 RESID 34 (I): HA 4.803 4.803 4.822 -0.019 RESID 34 (I): CA 60.793 60.793 60.182 0.611 RESID 34 (I): CB 41.099 41.099 42.409 -1.310 RESID 34 (I): H 9.566 9.566 8.125 1.441 RESID 35 (N): N 129.274 129.274 123.858 5.416 RESID 35 (N): HA 5.079 5.079 4.947 0.132 RESID 35 (N): CA 52.186 52.186 52.470 -0.284 RESID 35 (N): CB 40.316 40.316 39.834 0.482 RESID 35 (N): H 8.908 8.908 8.639 0.269 RESID 36 (A): N 125.590 125.590 127.291 -1.701 RESID 36 (A): HA 5.062 5.062 5.275 -0.213 RESID 36 (A): CA 49.349 49.349 49.393 -0.044 RESID 36 (A): CB 19.901 19.901 20.972 -1.071 RESID 36 (A): H 8.241 8.241 8.046 0.195 RESID 37 (P): HA 4.405 4.405 4.586 -0.181 RESID 37 (P): CA 62.896 62.896 62.078 0.818 RESID 37 (P): CB 32.402 32.402 32.492 -0.090 RESID 38 (K): N 120.951 120.951 120.516 0.435 RESID 38 (K): HA 3.763 3.763 4.143 -0.380 RESID 38 (K): CA 58.832 58.832 57.652 1.180 RESID 38 (K): CB 31.928 31.928 31.725 0.203 RESID 38 (K): H 8.549 8.549 8.547 0.002 RESID 39 (D): N 113.835 113.835 118.938 -5.103 RESID 39 (D): HA 4.346 4.346 4.478 -0.132 RESID 39 (D): CA 54.069 54.069 55.220 -1.151 RESID 39 (D): CB 39.874 39.874 40.959 -1.085 RESID 39 (D): H 8.126 8.126 8.423 -0.297 RESID 40 (V): N 122.591 122.591 114.525 8.066 RESID 40 (V): HA 3.962 3.962 4.429 -0.467 RESID 40 (V): CA 61.925 61.925 59.809 2.116 RESID 40 (V): CB 31.845 31.845 35.250 -3.405 RESID 40 (V): H 8.002 8.002 7.404 0.598 RESID 41 (A): N 133.626 133.626 125.083 8.543 RESID 41 (A): HA 4.438 4.438 4.987 -0.549 RESID 41 (A): CA 52.191 52.191 51.367 0.824 RESID 41 (A): CB 19.050 19.050 19.985 -0.935 RESID 41 (A): H 8.884 8.884 8.272 0.612 RESID 42 (V): N 124.906 124.906 117.661 7.245 RESID 42 (V): HA 4.402 4.402 4.444 -0.042 RESID 42 (V): CA 60.561 60.561 61.553 -0.992 RESID 42 (V): CB 33.611 33.611 33.034 0.577 RESID 42 (V): H 7.812 7.812 7.761 0.051 RESID 43 (H): N 119.082 119.082 123.962 -4.880 RESID 43 (H): HA 5.459 5.459 4.816 0.643 RESID 43 (H): CA 53.943 53.943 55.209 -1.266 RESID 43 (H): CB 37.380 37.380 32.532 4.848 RESID 43 (H): H 8.652 8.652 8.406 0.246 RESID 44 (R): HA 3.949 3.949 4.501 -0.552 RESID 44 (R): CA 58.374 58.374 55.654 2.720 RESID 45 (E): N 126.045 126.045 121.235 4.810 RESID 45 (E): HA 4.344 4.344 4.056 0.288 RESID 45 (E): CA 59.920 59.920 59.884 0.036 RESID 45 (E): CB 30.080 30.080 29.207 0.873 RESID 45 (E): H 7.873 7.873 9.048 -1.175 RESID 46 (E): N 118.418 118.418 116.441 1.977 RESID 46 (E): HA 4.248 4.248 4.160 0.088 RESID 46 (E): CA 58.767 58.767 58.555 0.212 RESID 46 (E): CB 27.225 27.225 28.906 -1.681 RESID 46 (E): H 10.810 10.810 8.659 2.151 RESID 47 (I): N 122.170 122.170 117.631 4.539 RESID 47 (I): HA 3.816 3.816 3.974 -0.158 RESID 47 (I): CA 61.278 61.278 62.104 -0.826 RESID 47 (I): CB 35.483 35.483 38.472 -2.989 RESID 47 (I): H 7.221 7.221 7.671 -0.450 RESID 48 (Y): N 122.213 122.213 122.334 -0.121 RESID 48 (Y): HA 3.653 3.653 3.904 -0.251 RESID 48 (Y): CA 62.020 62.020 62.038 -0.017 RESID 48 (Y): CB 39.050 39.050 38.366 0.684 RESID 48 (Y): H 8.115 8.115 8.688 -0.573 RESID 49 (Q): N 115.426 115.426 116.640 -1.214 RESID 49 (Q): HA 3.846 3.846 3.958 -0.112 RESID 49 (Q): CA 58.445 58.445 58.239 0.206 RESID 49 (Q): CB 28.192 28.192 28.549 -0.357 RESID 49 (Q): H 8.602 8.602 7.845 0.757 RESID 50 (R): N 120.058 120.058 116.377 3.681 RESID 50 (R): HA 3.990 3.990 4.209 -0.219 RESID 50 (R): CA 59.013 59.013 57.056 1.957 RESID 50 (R): CB 30.293 30.293 30.292 0.001 RESID 50 (R): H 7.171 7.171 7.679 -0.508 RESID 51 (I): N 120.766 120.766 119.213 1.553 RESID 51 (I): HA 3.629 3.629 3.786 -0.157 RESID 51 (I): CA 64.305 64.305 63.529 0.776 RESID 51 (I): CB 37.943 37.943 38.147 -0.204 RESID 51 (I): H 7.893 7.893 7.192 0.701 RESID 52 (Q): N 119.013 119.013 117.400 1.613 RESID 52 (Q): HA 3.822 3.822 4.108 -0.286 RESID 52 (Q): CA 57.428 57.428 55.649 1.779 RESID 52 (Q): CB 28.280 28.280 27.637 0.643 RESID 52 (Q): H 7.907 7.907 7.479 0.428 RESID 53 (A): N 120.605 120.605 121.026 -0.421 RESID 53 (A): HA 4.186 4.186 4.152 0.034 RESID 53 (A): CA 53.157 53.157 52.912 0.245 RESID 53 (A): CB 18.644 18.644 19.095 -0.451 RESID 53 (A): H 7.592 7.592 7.070 0.522 RESID 54 (G): N 105.866 105.866 104.286 1.580 RESID 54 (G): CA 45.622 45.622 44.993 0.629 RESID 54 (G): H 7.720 7.720 7.810 -0.090 RESID 55 (L): N 120.773 120.773 115.383 5.390 RESID 55 (L): HA 4.326 4.326 4.833 -0.507 RESID 55 (L): CA 55.105 55.105 55.404 -0.299 RESID 55 (L): CB 42.247 42.247 42.950 -0.702 RESID 55 (L): H 7.697 7.697 7.547 0.150 RESID 56 (T): N 113.079 113.079 114.516 -1.437 RESID 56 (T): HA 4.253 4.253 3.787 0.466 RESID 56 (T): CA 61.320 61.320 63.748 -2.428 RESID 56 (T): CB 69.885 69.885 67.179 2.706 RESID 56 (T): H 7.743 7.743 8.145 -0.402 RESID 57 (A): N 127.233 127.233 121.359 5.874 RESID 57 (A): HA 4.503 4.503 4.589 -0.086 RESID 57 (A): CA 50.569 50.569 49.877 0.692 RESID 57 (A): CB 18.294 18.294 20.674 -2.380 RESID 57 (A): H 8.072 8.072 7.295 0.777 RESID 58 (P): HA 4.314 4.314 4.215 0.099 RESID 58 (P): CA 63.364 63.364 65.052 -1.688 RESID 58 (P): CB 31.856 31.856 32.196 -0.340 N HA C CA CB H RESID 3 (I): 5.843 0.320 ----- -0.384 -1.739 1.900 RESID 4 (L): -1.809 -0.149 ----- -1.464 1.447 0.485 RESID 5 (T): 5.672 0.704 ----- -1.118 -0.136 0.821 RESID 6 (R): 0.983 -0.151 ----- 0.317 5.132 0.710 RESID 7 (K): 2.341 0.551 ----- -1.127 -1.901 0.678 RESID 8 (V): -0.912 -0.527 ----- 2.247 1.016 -0.924 RESID 9 (G): 0.642 ----- ----- -0.048 ----- 0.148 RESID 10 (E): -1.379 0.354 ----- -0.416 1.466 0.148 RESID 11 (S): -1.165 0.489 ----- 1.068 0.799 0.238 RESID 12 (I): 3.086 -0.089 ----- 0.475 0.307 0.223 RESID 13 (N): 5.208 -0.107 ----- 0.891 0.014 0.851 RESID 14 (I): 2.015 0.017 ----- -0.146 -2.531 -0.047 RESID 15 (G): 0.879 ----- ----- -0.001 ----- 0.493 RESID 16 (D): -0.610 0.205 ----- 1.296 0.955 0.373 RESID 17 (D): -4.454 -0.171 ----- -0.558 -1.209 0.303 RESID 18 (I): -0.837 0.089 ----- -0.279 -2.825 -0.483 RESID 19 (T): 2.090 0.036 ----- -0.721 -0.672 0.604 RESID 20 (I): 1.657 -0.190 ----- -0.237 -1.745 -0.132 RESID 21 (T): 4.027 -0.125 ----- -0.193 -0.101 0.683 RESID 22 (I): -2.426 -0.243 ----- -0.023 -4.007 -0.370 RESID 23 (L): -0.601 0.057 ----- -0.269 0.379 0.692 RESID 24 (G): -0.117 ----- ----- 1.164 ----- -0.135 RESID 25 (V): 3.916 -0.002 ----- 2.281 0.476 0.258 RESID 26 (S): 5.641 -0.036 ----- -1.841 -0.751 -0.128 RESID 27 (G): 7.620 ----- ----- 2.607 ----- 0.945 RESID 28 (Q): 3.136 -0.071 ----- -1.386 1.163 0.739 RESID 29 (Q): 0.126 0.131 ----- ----- 1.095 0.356 RESID 30 (V): 7.355 0.219 ----- -0.693 -0.818 1.040 RESID 31 (R): 2.475 -0.198 ----- 0.619 -1.814 -0.297 RESID 32 (I): 3.885 ----- ----- ----- -1.667 0.416 RESID 33 (G): 0.691 ----- ----- 0.909 ----- 0.140 RESID 34 (I): 5.855 -0.019 ----- 0.611 -1.310 1.441 RESID 35 (N): 5.416 0.132 ----- -0.284 0.482 0.269 RESID 36 (A): -1.701 -0.213 ----- -0.044 -1.071 0.195 RESID 37 (P): ----- -0.181 ----- 0.818 -0.090 ----- RESID 38 (K): 0.435 -0.380 ----- 1.180 0.203 0.002 RESID 39 (D): -5.103 -0.132 ----- -1.151 -1.085 -0.297 RESID 40 (V): 8.066 -0.467 ----- 2.116 -3.405 0.598 RESID 41 (A): 8.543 -0.549 ----- 0.824 -0.935 0.612 RESID 42 (V): 7.245 -0.042 ----- -0.992 0.577 0.051 RESID 43 (H): -4.880 0.643 ----- -1.266 4.848 0.246 RESID 44 (R): ----- -0.552 ----- 2.720 ----- ----- RESID 45 (E): 4.810 0.288 ----- 0.036 0.873 -1.175 RESID 46 (E): 1.977 0.088 ----- 0.212 -1.681 2.151 RESID 47 (I): 4.539 -0.158 ----- -0.826 -2.989 -0.450 RESID 48 (Y): -0.121 -0.251 ----- -0.017 0.684 -0.573 RESID 49 (Q): -1.214 -0.112 ----- 0.206 -0.357 0.757 RESID 50 (R): 3.681 -0.219 ----- 1.957 0.001 -0.508 RESID 51 (I): 1.553 -0.157 ----- 0.776 -0.204 0.701 RESID 52 (Q): 1.613 -0.286 ----- 1.779 0.643 0.428 RESID 53 (A): -0.421 0.034 ----- 0.245 -0.451 0.522 RESID 54 (G): 1.580 ----- ----- 0.629 ----- -0.090 RESID 55 (L): 5.390 -0.507 ----- -0.299 -0.702 0.150 RESID 56 (T): -1.437 0.466 ----- -2.428 2.706 -0.402 RESID 57 (A): 5.874 -0.086 ----- 0.692 -2.380 0.777 RESID 58 (P): ----- 0.099 ----- -1.688 -0.340 ----- DATA CS_STAT_INFO N RMS: 3.868 ppm Count: 54 Average Difference: -1.952 +/- 3.371 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 62 Average Difference: 0.001 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 55 Average Difference: -0.154 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.759 ppm Count: 50 Average Difference: 0.295 +/- 1.752 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 54 Average Difference: -0.296 +/- 0.613 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 126.130 -0.272 RESID 2 (L): HA 4.588 4.588 4.820 -0.232 RESID 2 (L): CA 54.177 54.177 55.080 -0.903 RESID 2 (L): CB 42.383 42.383 42.947 -0.564 RESID 2 (L): H 8.415 8.415 8.472 -0.057 RESID 3 (I): N 130.863 130.863 124.137 6.726 RESID 3 (I): HA 4.853 4.853 4.404 0.449 RESID 3 (I): CA 60.319 60.319 60.980 -0.661 RESID 3 (I): CB 38.051 38.051 39.075 -1.024 RESID 3 (I): H 10.198 10.198 8.304 1.894 RESID 4 (L): N 123.561 123.561 126.247 -2.686 RESID 4 (L): HA 4.543 4.543 4.687 -0.144 RESID 4 (L): CA 52.407 52.407 54.035 -1.628 RESID 4 (L): CB 46.350 46.350 44.949 1.401 RESID 4 (L): H 8.846 8.846 8.289 0.557 RESID 5 (T): N 123.256 123.256 117.257 5.999 RESID 5 (T): HA 5.469 5.469 4.699 0.770 RESID 5 (T): CA 60.415 60.415 61.413 -0.998 RESID 5 (T): CB 69.449 69.449 69.587 -0.138 RESID 5 (T): H 9.094 9.094 8.340 0.754 RESID 6 (R): N 123.316 123.316 122.514 0.802 RESID 6 (R): HA 4.909 4.909 5.044 -0.135 RESID 6 (R): CA 55.056 55.056 54.496 0.560 RESID 6 (R): CB 38.720 38.720 33.513 5.207 RESID 6 (R): H 9.161 9.161 8.416 0.745 RESID 7 (K): N 122.466 122.466 120.513 1.953 RESID 7 (K): HA 5.213 5.213 4.604 0.609 RESID 7 (K): CA 54.024 54.024 55.112 -1.088 RESID 7 (K): CB 33.909 33.909 35.700 -1.791 RESID 7 (K): H 9.295 9.295 8.609 0.686 RESID 8 (V): N 118.123 118.123 118.925 -0.802 RESID 8 (V): HA 3.278 3.278 3.880 -0.602 RESID 8 (V): CA 65.914 65.914 63.240 2.674 RESID 8 (V): CB 31.589 31.589 30.373 1.216 RESID 8 (V): H 7.576 7.576 8.342 -0.766 RESID 9 (G): N 116.005 116.005 116.151 -0.146 RESID 9 (G): CA 44.582 44.582 44.860 -0.278 RESID 9 (G): H 9.255 9.255 9.332 -0.077 RESID 10 (E): N 119.485 119.485 118.565 0.920 RESID 10 (E): HA 4.882 4.882 4.771 0.111 RESID 10 (E): CA 55.692 55.692 54.591 1.101 RESID 10 (E): CB 32.583 32.583 33.019 -0.436 RESID 10 (E): H 8.364 8.364 7.994 0.370 RESID 11 (S): N 112.365 112.365 113.295 -0.930 RESID 11 (S): HA 5.866 5.866 5.359 0.507 RESID 11 (S): CA 57.942 57.942 57.438 0.504 RESID 11 (S): CB 67.035 67.035 66.423 0.612 RESID 11 (S): H 8.620 8.620 8.460 0.160 RESID 12 (I): N 124.398 124.398 120.169 4.229 RESID 12 (I): HA 4.342 4.342 4.539 -0.197 RESID 12 (I): CA 59.899 59.899 60.140 -0.241 RESID 12 (I): CB 42.791 42.791 42.897 -0.106 RESID 12 (I): H 9.260 9.260 8.814 0.446 RESID 13 (N): N 126.218 126.218 121.462 4.756 RESID 13 (N): HA 5.024 5.024 5.154 -0.130 RESID 13 (N): CA 53.319 53.319 52.075 1.244 RESID 13 (N): CB 41.462 41.462 41.354 0.108 RESID 13 (N): H 9.364 9.364 8.415 0.949 RESID 14 (I): N 123.971 123.971 122.542 1.429 RESID 14 (I): HA 4.456 4.456 4.399 0.057 RESID 14 (I): CA 60.571 60.571 60.878 -0.307 RESID 14 (I): CB 38.524 38.524 41.268 -2.744 RESID 14 (I): H 8.451 8.451 8.460 -0.009 RESID 15 (G): N 115.306 115.306 114.433 0.873 RESID 15 (G): CA 46.060 46.060 46.004 0.056 RESID 15 (G): H 9.075 9.075 8.563 0.512 RESID 16 (D): N 120.409 120.409 120.474 -0.065 RESID 16 (D): HA 4.909 4.909 4.660 0.249 RESID 16 (D): CA 55.357 55.357 54.017 1.340 RESID 16 (D): CB 42.270 42.270 41.582 0.688 RESID 16 (D): H 8.713 8.713 8.390 0.323 RESID 17 (D): N 115.565 115.565 119.921 -4.356 RESID 17 (D): HA 4.729 4.729 4.898 -0.169 RESID 17 (D): CA 54.123 54.123 54.700 -0.577 RESID 17 (D): CB 42.518 42.518 43.765 -1.247 RESID 17 (D): H 8.149 8.149 7.843 0.306 RESID 18 (I): N 118.660 118.660 119.765 -1.105 RESID 18 (I): HA 5.178 5.178 5.058 0.120 RESID 18 (I): CA 60.154 60.154 60.119 0.035 RESID 18 (I): CB 39.612 39.612 42.357 -2.745 RESID 18 (I): H 7.181 7.181 7.755 -0.574 RESID 19 (T): N 122.893 122.893 120.375 2.518 RESID 19 (T): HA 5.104 5.104 5.036 0.068 RESID 19 (T): CA 60.949 60.949 61.330 -0.380 RESID 19 (T): CB 71.669 71.669 72.408 -0.739 RESID 19 (T): H 8.922 8.922 8.472 0.450 RESID 20 (I): N 123.852 123.852 121.926 1.926 RESID 20 (I): HA 4.841 4.841 4.842 -0.001 RESID 20 (I): CA 58.930 58.930 59.090 -0.160 RESID 20 (I): CB 40.300 40.300 41.848 -1.548 RESID 20 (I): H 8.930 8.930 9.045 -0.115 RESID 21 (T): N 123.855 123.855 120.708 3.147 RESID 21 (T): HA 4.821 4.821 4.965 -0.144 RESID 21 (T): CA 61.436 61.436 61.799 -0.363 RESID 21 (T): CB 71.939 71.939 71.791 0.148 RESID 21 (T): H 9.372 9.372 8.740 0.632 RESID 22 (I): N 125.561 125.561 128.804 -3.243 RESID 22 (I): HA 4.092 4.092 4.345 -0.253 RESID 22 (I): CA 59.103 59.103 58.979 0.124 RESID 22 (I): CB 33.852 33.852 37.892 -4.040 RESID 22 (I): H 8.107 8.107 8.489 -0.382 RESID 23 (L): N 129.208 129.208 130.684 -1.476 RESID 23 (L): HA 4.267 4.267 4.205 0.062 RESID 23 (L): CA 55.490 55.490 56.003 -0.513 RESID 23 (L): CB 42.233 42.233 41.867 0.366 RESID 23 (L): H 8.910 8.910 8.350 0.560 RESID 24 (G): N 104.396 104.396 103.532 0.864 RESID 24 (G): CA 45.968 45.968 44.915 1.053 RESID 24 (G): H 7.493 7.493 7.714 -0.221 RESID 25 (V): N 120.463 120.463 116.265 4.198 RESID 25 (V): HA 4.621 4.621 4.650 -0.029 RESID 25 (V): CA 61.523 61.523 59.392 2.131 RESID 25 (V): CB 35.733 35.733 35.240 0.493 RESID 25 (V): H 8.406 8.406 8.144 0.262 RESID 26 (S): N 121.835 121.835 117.052 4.783 RESID 26 (S): HA 4.612 4.612 4.698 -0.086 RESID 26 (S): CA 56.564 56.564 58.275 -1.711 RESID 26 (S): CB 63.858 63.858 64.044 -0.186 RESID 26 (S): H 8.545 8.545 8.997 -0.452 RESID 27 (G): N 118.379 118.379 109.618 8.761 RESID 27 (G): CA 47.427 47.427 44.795 2.632 RESID 27 (G): H 8.714 8.714 8.083 0.631 RESID 28 (Q): N 124.776 124.776 121.253 3.523 RESID 28 (Q): HA 4.289 4.289 4.341 -0.052 RESID 28 (Q): CA 54.999 54.999 56.360 -1.361 RESID 28 (Q): CB 29.944 29.944 28.695 1.249 RESID 28 (Q): H 9.208 9.208 8.518 0.690 RESID 29 (Q): N 118.507 118.507 117.413 1.094 RESID 29 (Q): HA 4.572 4.572 4.644 -0.072 RESID 29 (Q): CB 31.386 31.386 31.879 -0.493 RESID 29 (Q): H 8.423 8.423 7.804 0.619 RESID 30 (V): N 126.854 126.854 120.456 6.398 RESID 30 (V): HA 4.556 4.556 4.339 0.217 RESID 30 (V): CA 60.611 60.611 61.071 -0.460 RESID 30 (V): CB 34.293 34.293 35.015 -0.722 RESID 30 (V): H 9.304 9.304 8.347 0.957 RESID 31 (R): N 127.878 127.878 125.671 2.207 RESID 31 (R): HA 4.609 4.609 4.801 -0.192 RESID 31 (R): CA 55.568 55.568 55.062 0.506 RESID 31 (R): CB 31.531 31.531 33.203 -1.672 RESID 31 (R): H 8.683 8.683 8.920 -0.237 RESID 32 (I): N 127.071 127.071 123.476 3.595 RESID 32 (I): CB 40.655 40.655 42.417 -1.762 RESID 32 (I): H 8.958 8.958 8.550 0.408 RESID 33 (G): N 112.801 112.801 112.697 0.104 RESID 33 (G): CA 44.575 44.575 43.632 0.944 RESID 33 (G): H 9.114 9.114 9.028 0.086 RESID 34 (I): N 125.117 125.117 118.905 6.212 RESID 34 (I): HA 4.803 4.803 4.734 0.069 RESID 34 (I): CA 60.793 60.793 60.309 0.484 RESID 34 (I): CB 41.099 41.099 42.280 -1.181 RESID 34 (I): H 9.566 9.566 8.109 1.457 RESID 35 (N): N 129.274 129.274 123.761 5.513 RESID 35 (N): HA 5.079 5.079 4.940 0.139 RESID 35 (N): CA 52.186 52.186 52.593 -0.407 RESID 35 (N): CB 40.316 40.316 39.895 0.421 RESID 35 (N): H 8.908 8.908 8.653 0.255 RESID 36 (A): N 125.590 125.590 127.038 -1.448 RESID 36 (A): HA 5.062 5.062 5.298 -0.236 RESID 36 (A): CA 49.349 49.349 49.306 0.043 RESID 36 (A): CB 19.901 19.901 20.960 -1.059 RESID 36 (A): H 8.241 8.241 8.040 0.202 RESID 37 (P): HA 4.405 4.405 4.550 -0.145 RESID 37 (P): CA 62.896 62.896 62.178 0.718 RESID 37 (P): CB 32.402 32.402 32.449 -0.047 RESID 38 (K): N 120.951 120.951 120.732 0.219 RESID 38 (K): HA 3.763 3.763 4.115 -0.352 RESID 38 (K): CA 58.832 58.832 57.603 1.229 RESID 38 (K): CB 31.928 31.928 31.710 0.217 RESID 38 (K): H 8.549 8.549 8.503 0.046 RESID 39 (D): N 113.835 113.835 118.600 -4.765 RESID 39 (D): HA 4.346 4.346 4.494 -0.148 RESID 39 (D): CA 54.069 54.069 54.906 -0.836 RESID 39 (D): CB 39.874 39.874 41.119 -1.245 RESID 39 (D): H 8.126 8.126 8.255 -0.129 RESID 40 (V): N 122.591 122.591 113.424 9.167 RESID 40 (V): HA 3.962 3.962 4.448 -0.486 RESID 40 (V): CA 61.925 61.925 60.037 1.888 RESID 40 (V): CB 31.845 31.845 35.659 -3.814 RESID 40 (V): H 8.002 8.002 7.429 0.573 RESID 41 (A): N 133.626 133.626 125.849 7.777 RESID 41 (A): HA 4.438 4.438 4.943 -0.505 RESID 41 (A): CA 52.191 52.191 51.284 0.907 RESID 41 (A): CB 19.050 19.050 19.927 -0.877 RESID 41 (A): H 8.884 8.884 8.315 0.569 RESID 42 (V): N 124.906 124.906 119.175 5.731 RESID 42 (V): HA 4.402 4.402 4.401 0.001 RESID 42 (V): CA 60.561 60.561 61.391 -0.829 RESID 42 (V): CB 33.611 33.611 33.577 0.035 RESID 42 (V): H 7.812 7.812 7.851 -0.039 RESID 43 (H): N 119.082 119.082 122.663 -3.581 RESID 43 (H): HA 5.459 5.459 4.886 0.573 RESID 43 (H): CA 53.943 53.943 55.399 -1.456 RESID 43 (H): CB 37.380 37.380 32.210 5.170 RESID 43 (H): H 8.652 8.652 8.366 0.286 RESID 44 (R): HA 3.949 3.949 4.361 -0.412 RESID 44 (R): CA 58.374 58.374 56.359 2.015 RESID 45 (E): N 126.045 126.045 123.021 3.024 RESID 45 (E): HA 4.344 4.344 3.969 0.375 RESID 45 (E): CA 59.920 59.920 59.754 0.166 RESID 45 (E): CB 30.080 30.080 29.532 0.548 RESID 45 (E): H 7.873 7.873 8.992 -1.119 RESID 46 (E): N 118.418 118.418 119.019 -0.601 RESID 46 (E): HA 4.248 4.248 4.165 0.083 RESID 46 (E): CA 58.767 58.767 59.027 -0.260 RESID 46 (E): CB 27.225 27.225 28.828 -1.603 RESID 46 (E): H 10.810 10.810 8.570 2.240 RESID 47 (I): N 122.170 122.170 119.593 2.577 RESID 47 (I): HA 3.816 3.816 3.843 -0.027 RESID 47 (I): CA 61.278 61.278 63.365 -2.087 RESID 47 (I): CB 35.483 35.483 38.033 -2.550 RESID 47 (I): H 7.221 7.221 7.582 -0.361 RESID 48 (Y): N 122.213 122.213 122.244 -0.031 RESID 48 (Y): HA 3.653 3.653 3.948 -0.295 RESID 48 (Y): CA 62.020 62.020 61.863 0.157 RESID 48 (Y): CB 39.050 39.050 38.300 0.750 RESID 48 (Y): H 8.115 8.115 8.721 -0.606 RESID 49 (Q): N 115.426 115.426 116.400 -0.974 RESID 49 (Q): HA 3.846 3.846 3.948 -0.102 RESID 49 (Q): CA 58.445 58.445 58.148 0.297 RESID 49 (Q): CB 28.192 28.192 28.557 -0.365 RESID 49 (Q): H 8.602 8.602 7.797 0.805 RESID 50 (R): N 120.058 120.058 116.509 3.549 RESID 50 (R): HA 3.990 3.990 4.183 -0.193 RESID 50 (R): CA 59.013 59.013 57.280 1.733 RESID 50 (R): CB 30.293 30.293 30.132 0.161 RESID 50 (R): H 7.171 7.171 7.550 -0.379 RESID 51 (I): N 120.766 120.766 118.665 2.101 RESID 51 (I): HA 3.629 3.629 3.721 -0.092 RESID 51 (I): CA 64.305 64.305 62.844 1.461 RESID 51 (I): CB 37.943 37.943 37.177 0.766 RESID 51 (I): H 7.893 7.893 7.162 0.731 RESID 52 (Q): N 119.013 119.013 116.795 2.218 RESID 52 (Q): HA 3.822 3.822 4.173 -0.351 RESID 52 (Q): CA 57.428 57.428 55.648 1.780 RESID 52 (Q): CB 28.280 28.280 27.558 0.722 RESID 52 (Q): H 7.907 7.907 7.375 0.532 RESID 53 (A): N 120.605 120.605 121.157 -0.552 RESID 53 (A): HA 4.186 4.186 4.173 0.013 RESID 53 (A): CA 53.157 53.157 52.844 0.313 RESID 53 (A): CB 18.644 18.644 19.137 -0.494 RESID 53 (A): H 7.592 7.592 7.026 0.566 RESID 54 (G): N 105.866 105.866 105.109 0.757 RESID 54 (G): CA 45.622 45.622 45.020 0.603 RESID 54 (G): H 7.720 7.720 7.525 0.195 RESID 55 (L): N 120.773 120.773 114.234 6.539 RESID 55 (L): HA 4.326 4.326 4.832 -0.506 RESID 55 (L): CA 55.105 55.105 54.939 0.166 RESID 55 (L): CB 42.247 42.247 42.432 -0.185 RESID 55 (L): H 7.697 7.697 7.553 0.144 RESID 56 (T): N 113.079 113.079 117.234 -4.155 RESID 56 (T): HA 4.253 4.253 4.145 0.108 RESID 56 (T): CA 61.320 61.320 64.114 -2.794 RESID 56 (T): CB 69.885 69.885 68.994 0.891 RESID 56 (T): H 7.743 7.743 7.959 -0.216 RESID 57 (A): N 127.233 127.233 123.541 3.692 RESID 57 (A): HA 4.503 4.503 4.769 -0.266 RESID 57 (A): CA 50.569 50.569 49.893 0.676 RESID 57 (A): CB 18.294 18.294 19.642 -1.348 RESID 57 (A): H 8.072 8.072 7.677 0.395 RESID 58 (P): HA 4.314 4.314 4.393 -0.079 RESID 58 (P): CA 63.364 63.364 62.294 1.071 RESID 58 (P): CB 31.856 31.856 32.426 -0.570 N HA C CA CB H RESID 3 (I): 6.726 0.449 ----- -0.661 -1.024 1.894 RESID 4 (L): -2.686 -0.144 ----- -1.628 1.401 0.557 RESID 5 (T): 5.999 0.770 ----- -0.998 -0.138 0.754 RESID 6 (R): 0.802 -0.135 ----- 0.560 5.207 0.745 RESID 7 (K): 1.953 0.609 ----- -1.088 -1.791 0.686 RESID 8 (V): -0.802 -0.602 ----- 2.674 1.216 -0.766 RESID 9 (G): -0.146 ----- ----- -0.278 ----- -0.077 RESID 10 (E): 0.920 0.111 ----- 1.101 -0.436 0.370 RESID 11 (S): -0.930 0.507 ----- 0.504 0.612 0.160 RESID 12 (I): 4.229 -0.197 ----- -0.241 -0.106 0.446 RESID 13 (N): 4.756 -0.130 ----- 1.244 0.108 0.949 RESID 14 (I): 1.429 0.057 ----- -0.307 -2.744 -0.009 RESID 15 (G): 0.873 ----- ----- 0.056 ----- 0.512 RESID 16 (D): -0.065 0.249 ----- 1.340 0.688 0.323 RESID 17 (D): -4.356 -0.169 ----- -0.577 -1.247 0.306 RESID 18 (I): -1.105 0.120 ----- 0.035 -2.745 -0.574 RESID 19 (T): 2.518 0.068 ----- -0.380 -0.739 0.450 RESID 20 (I): 1.926 -0.001 ----- -0.160 -1.548 -0.115 RESID 21 (T): 3.147 -0.144 ----- -0.363 0.148 0.632 RESID 22 (I): -3.243 -0.253 ----- 0.124 -4.040 -0.382 RESID 23 (L): -1.476 0.062 ----- -0.513 0.366 0.560 RESID 24 (G): 0.864 ----- ----- 1.053 ----- -0.221 RESID 25 (V): 4.198 -0.029 ----- 2.131 0.493 0.262 RESID 26 (S): 4.783 -0.086 ----- -1.711 -0.186 -0.452 RESID 27 (G): 8.761 ----- ----- 2.632 ----- 0.631 RESID 28 (Q): 3.523 -0.052 ----- -1.361 1.249 0.690 RESID 29 (Q): 1.094 -0.072 ----- ----- -0.493 0.619 RESID 30 (V): 6.398 0.217 ----- -0.460 -0.722 0.957 RESID 31 (R): 2.207 -0.192 ----- 0.506 -1.672 -0.237 RESID 32 (I): 3.595 ----- ----- ----- -1.762 0.408 RESID 33 (G): 0.104 ----- ----- 0.944 ----- 0.086 RESID 34 (I): 6.212 0.069 ----- 0.484 -1.181 1.457 RESID 35 (N): 5.513 0.139 ----- -0.407 0.421 0.255 RESID 36 (A): -1.448 -0.236 ----- 0.043 -1.059 0.202 RESID 37 (P): ----- -0.145 ----- 0.718 -0.047 ----- RESID 38 (K): 0.219 -0.352 ----- 1.229 0.217 0.046 RESID 39 (D): -4.765 -0.148 ----- -0.836 -1.245 -0.129 RESID 40 (V): 9.167 -0.486 ----- 1.888 -3.814 0.573 RESID 41 (A): 7.777 -0.505 ----- 0.907 -0.877 0.569 RESID 42 (V): 5.731 0.001 ----- -0.829 0.035 -0.039 RESID 43 (H): -3.581 0.573 ----- -1.456 5.170 0.286 RESID 44 (R): ----- -0.412 ----- 2.015 ----- ----- RESID 45 (E): 3.024 0.375 ----- 0.166 0.548 -1.119 RESID 46 (E): -0.601 0.083 ----- -0.260 -1.603 2.240 RESID 47 (I): 2.577 -0.027 ----- -2.087 -2.550 -0.361 RESID 48 (Y): -0.031 -0.295 ----- 0.157 0.750 -0.606 RESID 49 (Q): -0.974 -0.102 ----- 0.297 -0.365 0.805 RESID 50 (R): 3.549 -0.193 ----- 1.733 0.161 -0.379 RESID 51 (I): 2.101 -0.092 ----- 1.461 0.766 0.731 RESID 52 (Q): 2.218 -0.351 ----- 1.780 0.722 0.532 RESID 53 (A): -0.552 0.013 ----- 0.313 -0.494 0.566 RESID 54 (G): 0.757 ----- ----- 0.603 ----- 0.195 RESID 55 (L): 6.539 -0.506 ----- 0.166 -0.185 0.144 RESID 56 (T): -4.155 0.108 ----- -2.794 0.891 -0.216 RESID 57 (A): 3.692 -0.266 ----- 0.676 -1.348 0.395 RESID 58 (P): ----- -0.079 ----- 1.071 -0.570 ----- DATA CS_STAT_INFO N RMS: 3.799 ppm Count: 54 Average Difference: -1.828 +/- 3.362 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 62 Average Difference: 0.003 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 55 Average Difference: -0.187 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.682 ppm Count: 50 Average Difference: 0.323 +/- 1.668 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 54 Average Difference: -0.301 +/- 0.599 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 126.967 -1.109 RESID 2 (L): HA 4.588 4.588 4.817 -0.229 RESID 2 (L): CA 54.177 54.177 54.946 -0.769 RESID 2 (L): CB 42.383 42.383 42.924 -0.541 RESID 2 (L): H 8.415 8.415 8.421 -0.006 RESID 3 (I): N 130.863 130.863 122.750 8.113 RESID 3 (I): HA 4.853 4.853 4.518 0.335 RESID 3 (I): CA 60.319 60.319 60.276 0.043 RESID 3 (I): CB 38.051 38.051 38.369 -0.318 RESID 3 (I): H 10.198 10.198 8.301 1.897 RESID 4 (L): N 123.561 123.561 124.096 -0.535 RESID 4 (L): HA 4.543 4.543 4.643 -0.100 RESID 4 (L): CA 52.407 52.407 54.007 -1.600 RESID 4 (L): CB 46.350 46.350 44.825 1.526 RESID 4 (L): H 8.846 8.846 8.106 0.740 RESID 5 (T): N 123.256 123.256 117.440 5.816 RESID 5 (T): HA 5.469 5.469 4.737 0.732 RESID 5 (T): CA 60.415 60.415 61.588 -1.173 RESID 5 (T): CB 69.449 69.449 69.723 -0.274 RESID 5 (T): H 9.094 9.094 8.333 0.761 RESID 6 (R): N 123.316 123.316 122.961 0.355 RESID 6 (R): HA 4.909 4.909 4.972 -0.063 RESID 6 (R): CA 55.056 55.056 54.656 0.400 RESID 6 (R): CB 38.720 38.720 33.445 5.275 RESID 6 (R): H 9.161 9.161 8.558 0.603 RESID 7 (K): N 122.466 122.466 119.857 2.609 RESID 7 (K): HA 5.213 5.213 4.598 0.615 RESID 7 (K): CA 54.024 54.024 55.085 -1.061 RESID 7 (K): CB 33.909 33.909 34.640 -0.731 RESID 7 (K): H 9.295 9.295 8.604 0.691 RESID 8 (V): N 118.123 118.123 119.694 -1.571 RESID 8 (V): HA 3.278 3.278 3.935 -0.657 RESID 8 (V): CA 65.914 65.914 63.629 2.285 RESID 8 (V): CB 31.589 31.589 29.735 1.854 RESID 8 (V): H 7.576 7.576 8.504 -0.928 RESID 9 (G): N 116.005 116.005 116.611 -0.606 RESID 9 (G): CA 44.582 44.582 44.701 -0.119 RESID 9 (G): H 9.255 9.255 9.159 0.096 RESID 10 (E): N 119.485 119.485 120.850 -1.365 RESID 10 (E): HA 4.882 4.882 4.528 0.354 RESID 10 (E): CA 55.692 55.692 56.120 -0.428 RESID 10 (E): CB 32.583 32.583 31.108 1.475 RESID 10 (E): H 8.364 8.364 8.254 0.110 RESID 11 (S): N 112.365 112.365 113.643 -1.278 RESID 11 (S): HA 5.866 5.866 5.397 0.469 RESID 11 (S): CA 57.942 57.942 56.863 1.079 RESID 11 (S): CB 67.035 67.035 66.221 0.815 RESID 11 (S): H 8.620 8.620 8.390 0.230 RESID 12 (I): N 124.398 124.398 120.644 3.754 RESID 12 (I): HA 4.342 4.342 4.392 -0.050 RESID 12 (I): CA 59.899 59.899 59.565 0.334 RESID 12 (I): CB 42.791 42.791 42.324 0.467 RESID 12 (I): H 9.260 9.260 8.957 0.303 RESID 13 (N): N 126.218 126.218 121.345 4.873 RESID 13 (N): HA 5.024 5.024 5.166 -0.142 RESID 13 (N): CA 53.319 53.319 51.926 1.393 RESID 13 (N): CB 41.462 41.462 41.530 -0.068 RESID 13 (N): H 9.364 9.364 8.396 0.968 RESID 14 (I): N 123.971 123.971 122.606 1.365 RESID 14 (I): HA 4.456 4.456 4.402 0.054 RESID 14 (I): CA 60.571 60.571 60.837 -0.266 RESID 14 (I): CB 38.524 38.524 41.254 -2.730 RESID 14 (I): H 8.451 8.451 8.474 -0.023 RESID 15 (G): N 115.306 115.306 114.248 1.058 RESID 15 (G): CA 46.060 46.060 45.950 0.110 RESID 15 (G): H 9.075 9.075 8.603 0.472 RESID 16 (D): N 120.409 120.409 122.609 -2.200 RESID 16 (D): HA 4.909 4.909 4.745 0.164 RESID 16 (D): CA 55.357 55.357 54.327 1.030 RESID 16 (D): CB 42.270 42.270 41.551 0.719 RESID 16 (D): H 8.713 8.713 8.415 0.298 RESID 17 (D): N 115.565 115.565 119.906 -4.341 RESID 17 (D): HA 4.729 4.729 4.907 -0.178 RESID 17 (D): CA 54.123 54.123 54.591 -0.468 RESID 17 (D): CB 42.518 42.518 43.720 -1.202 RESID 17 (D): H 8.149 8.149 7.817 0.332 RESID 18 (I): N 118.660 118.660 119.572 -0.912 RESID 18 (I): HA 5.178 5.178 5.093 0.085 RESID 18 (I): CA 60.154 60.154 60.372 -0.218 RESID 18 (I): CB 39.612 39.612 42.385 -2.773 RESID 18 (I): H 7.181 7.181 7.688 -0.507 RESID 19 (T): N 122.893 122.893 120.835 2.058 RESID 19 (T): HA 5.104 5.104 5.081 0.023 RESID 19 (T): CA 60.949 60.949 61.564 -0.615 RESID 19 (T): CB 71.669 71.669 72.292 -0.623 RESID 19 (T): H 8.922 8.922 8.379 0.543 RESID 20 (I): N 123.852 123.852 122.277 1.575 RESID 20 (I): HA 4.841 4.841 5.060 -0.219 RESID 20 (I): CA 58.930 58.930 59.122 -0.192 RESID 20 (I): CB 40.300 40.300 41.772 -1.472 RESID 20 (I): H 8.930 8.930 9.155 -0.225 RESID 21 (T): N 123.855 123.855 120.122 3.733 RESID 21 (T): HA 4.821 4.821 4.943 -0.122 RESID 21 (T): CA 61.436 61.436 62.078 -0.642 RESID 21 (T): CB 71.939 71.939 72.083 -0.144 RESID 21 (T): H 9.372 9.372 8.750 0.622 RESID 22 (I): N 125.561 125.561 127.730 -2.169 RESID 22 (I): HA 4.092 4.092 4.442 -0.350 RESID 22 (I): CA 59.103 59.103 58.700 0.403 RESID 22 (I): CB 33.852 33.852 38.007 -4.155 RESID 22 (I): H 8.107 8.107 8.369 -0.262 RESID 23 (L): N 129.208 129.208 129.691 -0.483 RESID 23 (L): HA 4.267 4.267 4.209 0.058 RESID 23 (L): CA 55.490 55.490 55.778 -0.288 RESID 23 (L): CB 42.233 42.233 41.822 0.411 RESID 23 (L): H 8.910 8.910 8.219 0.691 RESID 24 (G): N 104.396 104.396 104.901 -0.505 RESID 24 (G): CA 45.968 45.968 44.805 1.163 RESID 24 (G): H 7.493 7.493 7.578 -0.085 RESID 25 (V): N 120.463 120.463 116.082 4.381 RESID 25 (V): HA 4.621 4.621 4.931 -0.310 RESID 25 (V): CA 61.523 61.523 59.110 2.413 RESID 25 (V): CB 35.733 35.733 35.280 0.453 RESID 25 (V): H 8.406 8.406 8.120 0.286 RESID 26 (S): N 121.835 121.835 118.366 3.469 RESID 26 (S): HA 4.612 4.612 4.703 -0.091 RESID 26 (S): CA 56.564 56.564 58.347 -1.783 RESID 26 (S): CB 63.858 63.858 63.660 0.198 RESID 26 (S): H 8.545 8.545 8.609 -0.064 RESID 27 (G): N 118.379 118.379 111.735 6.644 RESID 27 (G): CA 47.427 47.427 45.136 2.291 RESID 27 (G): H 8.714 8.714 8.418 0.296 RESID 28 (Q): N 124.776 124.776 123.668 1.108 RESID 28 (Q): HA 4.289 4.289 4.449 -0.160 RESID 28 (Q): CA 54.999 54.999 55.736 -0.737 RESID 28 (Q): CB 29.944 29.944 29.158 0.786 RESID 28 (Q): H 9.208 9.208 8.529 0.679 RESID 29 (Q): N 118.507 118.507 119.644 -1.137 RESID 29 (Q): HA 4.572 4.572 4.427 0.145 RESID 29 (Q): CB 31.386 31.386 30.138 1.248 RESID 29 (Q): H 8.423 8.423 8.124 0.299 RESID 30 (V): N 126.854 126.854 118.905 7.949 RESID 30 (V): HA 4.556 4.556 4.384 0.172 RESID 30 (V): CA 60.611 60.611 61.249 -0.638 RESID 30 (V): CB 34.293 34.293 34.816 -0.523 RESID 30 (V): H 9.304 9.304 8.232 1.072 RESID 31 (R): N 127.878 127.878 125.379 2.499 RESID 31 (R): HA 4.609 4.609 4.812 -0.203 RESID 31 (R): CA 55.568 55.568 54.910 0.658 RESID 31 (R): CB 31.531 31.531 33.330 -1.799 RESID 31 (R): H 8.683 8.683 9.037 -0.354 RESID 32 (I): N 127.071 127.071 123.209 3.862 RESID 32 (I): CB 40.655 40.655 42.233 -1.578 RESID 32 (I): H 8.958 8.958 8.549 0.409 RESID 33 (G): N 112.801 112.801 112.205 0.596 RESID 33 (G): CA 44.575 44.575 43.706 0.869 RESID 33 (G): H 9.114 9.114 8.982 0.132 RESID 34 (I): N 125.117 125.117 119.473 5.644 RESID 34 (I): HA 4.803 4.803 4.859 -0.056 RESID 34 (I): CA 60.793 60.793 60.141 0.652 RESID 34 (I): CB 41.099 41.099 42.448 -1.349 RESID 34 (I): H 9.566 9.566 8.129 1.438 RESID 35 (N): N 129.274 129.274 123.794 5.480 RESID 35 (N): HA 5.079 5.079 4.951 0.128 RESID 35 (N): CA 52.186 52.186 52.447 -0.261 RESID 35 (N): CB 40.316 40.316 39.895 0.421 RESID 35 (N): H 8.908 8.908 8.663 0.245 RESID 36 (A): N 125.590 125.590 127.453 -1.863 RESID 36 (A): HA 5.062 5.062 5.283 -0.221 RESID 36 (A): CA 49.349 49.349 49.356 -0.007 RESID 36 (A): CB 19.901 19.901 20.967 -1.066 RESID 36 (A): H 8.241 8.241 8.070 0.171 RESID 37 (P): HA 4.405 4.405 4.587 -0.182 RESID 37 (P): CA 62.896 62.896 62.084 0.812 RESID 37 (P): CB 32.402 32.402 32.497 -0.095 RESID 38 (K): N 120.951 120.951 120.655 0.296 RESID 38 (K): HA 3.763 3.763 4.140 -0.377 RESID 38 (K): CA 58.832 58.832 57.658 1.174 RESID 38 (K): CB 31.928 31.928 31.721 0.207 RESID 38 (K): H 8.549 8.549 8.552 -0.003 RESID 39 (D): N 113.835 113.835 118.894 -5.059 RESID 39 (D): HA 4.346 4.346 4.474 -0.128 RESID 39 (D): CA 54.069 54.069 55.268 -1.199 RESID 39 (D): CB 39.874 39.874 40.970 -1.096 RESID 39 (D): H 8.126 8.126 8.416 -0.290 RESID 40 (V): N 122.591 122.591 114.428 8.163 RESID 40 (V): HA 3.962 3.962 4.440 -0.478 RESID 40 (V): CA 61.925 61.925 59.816 2.109 RESID 40 (V): CB 31.845 31.845 35.303 -3.458 RESID 40 (V): H 8.002 8.002 7.430 0.572 RESID 41 (A): N 133.626 133.626 124.916 8.710 RESID 41 (A): HA 4.438 4.438 4.974 -0.536 RESID 41 (A): CA 52.191 52.191 51.312 0.879 RESID 41 (A): CB 19.050 19.050 20.124 -1.074 RESID 41 (A): H 8.884 8.884 8.266 0.618 RESID 42 (V): N 124.906 124.906 117.336 7.570 RESID 42 (V): HA 4.402 4.402 4.451 -0.049 RESID 42 (V): CA 60.561 60.561 61.516 -0.955 RESID 42 (V): CB 33.611 33.611 33.111 0.500 RESID 42 (V): H 7.812 7.812 7.727 0.085 RESID 43 (H): N 119.082 119.082 123.524 -4.442 RESID 43 (H): HA 5.459 5.459 4.804 0.655 RESID 43 (H): CA 53.943 53.943 55.159 -1.216 RESID 43 (H): CB 37.380 37.380 32.356 5.024 RESID 43 (H): H 8.652 8.652 8.419 0.233 RESID 44 (R): HA 3.949 3.949 4.402 -0.453 RESID 44 (R): CA 58.374 58.374 55.957 2.417 RESID 45 (E): N 126.045 126.045 121.638 4.407 RESID 45 (E): HA 4.344 4.344 4.001 0.343 RESID 45 (E): CA 59.920 59.920 59.364 0.556 RESID 45 (E): CB 30.080 30.080 29.649 0.430 RESID 45 (E): H 7.873 7.873 8.984 -1.111 RESID 46 (E): N 118.418 118.418 119.149 -0.731 RESID 46 (E): HA 4.248 4.248 4.152 0.096 RESID 46 (E): CA 58.767 58.767 59.089 -0.322 RESID 46 (E): CB 27.225 27.225 28.987 -1.762 RESID 46 (E): H 10.810 10.810 8.551 2.259 RESID 47 (I): N 122.170 122.170 120.535 1.635 RESID 47 (I): HA 3.816 3.816 3.807 0.009 RESID 47 (I): CA 61.278 61.278 63.480 -2.202 RESID 47 (I): CB 35.483 35.483 37.865 -2.382 RESID 47 (I): H 7.221 7.221 7.570 -0.349 RESID 48 (Y): N 122.213 122.213 121.210 1.003 RESID 48 (Y): HA 3.653 3.653 3.952 -0.299 RESID 48 (Y): CA 62.020 62.020 61.810 0.210 RESID 48 (Y): CB 39.050 39.050 38.184 0.866 RESID 48 (Y): H 8.115 8.115 8.422 -0.307 RESID 49 (Q): N 115.426 115.426 116.270 -0.844 RESID 49 (Q): HA 3.846 3.846 3.935 -0.089 RESID 49 (Q): CA 58.445 58.445 57.909 0.536 RESID 49 (Q): CB 28.192 28.192 28.565 -0.373 RESID 49 (Q): H 8.602 8.602 7.737 0.865 RESID 50 (R): N 120.058 120.058 116.584 3.474 RESID 50 (R): HA 3.990 3.990 4.162 -0.172 RESID 50 (R): CA 59.013 59.013 57.371 1.642 RESID 50 (R): CB 30.293 30.293 30.122 0.171 RESID 50 (R): H 7.171 7.171 7.660 -0.489 RESID 51 (I): N 120.766 120.766 118.427 2.339 RESID 51 (I): HA 3.629 3.629 3.752 -0.123 RESID 51 (I): CA 64.305 64.305 62.611 1.694 RESID 51 (I): CB 37.943 37.943 37.312 0.631 RESID 51 (I): H 7.893 7.893 7.288 0.605 RESID 52 (Q): N 119.013 119.013 116.266 2.747 RESID 52 (Q): HA 3.822 3.822 4.081 -0.259 RESID 52 (Q): CA 57.428 57.428 55.435 1.993 RESID 52 (Q): CB 28.280 28.280 27.479 0.801 RESID 52 (Q): H 7.907 7.907 7.369 0.538 RESID 53 (A): N 120.605 120.605 121.283 -0.678 RESID 53 (A): HA 4.186 4.186 4.168 0.018 RESID 53 (A): CA 53.157 53.157 52.870 0.288 RESID 53 (A): CB 18.644 18.644 19.159 -0.515 RESID 53 (A): H 7.592 7.592 7.110 0.482 RESID 54 (G): N 105.866 105.866 105.193 0.673 RESID 54 (G): CA 45.622 45.622 44.936 0.686 RESID 54 (G): H 7.720 7.720 7.579 0.141 RESID 55 (L): N 120.773 120.773 114.265 6.508 RESID 55 (L): HA 4.326 4.326 4.847 -0.521 RESID 55 (L): CA 55.105 55.105 55.015 0.090 RESID 55 (L): CB 42.247 42.247 42.262 -0.015 RESID 55 (L): H 7.697 7.697 7.413 0.284 RESID 56 (T): N 113.079 113.079 110.919 2.160 RESID 56 (T): HA 4.253 4.253 4.129 0.124 RESID 56 (T): CA 61.320 61.320 63.596 -2.276 RESID 56 (T): CB 69.885 69.885 68.859 1.026 RESID 56 (T): H 7.743 7.743 8.084 -0.341 RESID 57 (A): N 127.233 127.233 123.234 3.999 RESID 57 (A): HA 4.503 4.503 4.620 -0.117 RESID 57 (A): CA 50.569 50.569 50.146 0.423 RESID 57 (A): CB 18.294 18.294 19.218 -0.924 RESID 57 (A): H 8.072 8.072 7.647 0.425 RESID 58 (P): HA 4.314 4.314 4.374 -0.060 RESID 58 (P): CA 63.364 63.364 62.283 1.081 RESID 58 (P): CB 31.856 31.856 32.412 -0.556 N HA C CA CB H RESID 3 (I): 8.113 0.335 ----- 0.043 -0.318 1.897 RESID 4 (L): -0.535 -0.100 ----- -1.600 1.526 0.740 RESID 5 (T): 5.816 0.732 ----- -1.173 -0.274 0.761 RESID 6 (R): 0.355 -0.063 ----- 0.400 5.275 0.603 RESID 7 (K): 2.609 0.615 ----- -1.061 -0.731 0.691 RESID 8 (V): -1.571 -0.657 ----- 2.285 1.854 -0.928 RESID 9 (G): -0.606 ----- ----- -0.119 ----- 0.096 RESID 10 (E): -1.365 0.354 ----- -0.428 1.475 0.110 RESID 11 (S): -1.278 0.469 ----- 1.079 0.815 0.230 RESID 12 (I): 3.754 -0.050 ----- 0.334 0.467 0.303 RESID 13 (N): 4.873 -0.142 ----- 1.393 -0.068 0.968 RESID 14 (I): 1.365 0.054 ----- -0.266 -2.730 -0.023 RESID 15 (G): 1.058 ----- ----- 0.110 ----- 0.472 RESID 16 (D): -2.200 0.164 ----- 1.030 0.719 0.298 RESID 17 (D): -4.341 -0.178 ----- -0.468 -1.202 0.332 RESID 18 (I): -0.912 0.085 ----- -0.218 -2.773 -0.507 RESID 19 (T): 2.058 0.023 ----- -0.615 -0.623 0.543 RESID 20 (I): 1.575 -0.219 ----- -0.192 -1.472 -0.225 RESID 21 (T): 3.733 -0.122 ----- -0.642 -0.144 0.622 RESID 22 (I): -2.169 -0.350 ----- 0.403 -4.155 -0.262 RESID 23 (L): -0.483 0.058 ----- -0.288 0.411 0.691 RESID 24 (G): -0.505 ----- ----- 1.163 ----- -0.085 RESID 25 (V): 4.381 -0.310 ----- 2.413 0.453 0.286 RESID 26 (S): 3.469 -0.091 ----- -1.783 0.198 -0.064 RESID 27 (G): 6.644 ----- ----- 2.291 ----- 0.296 RESID 28 (Q): 1.108 -0.160 ----- -0.737 0.786 0.679 RESID 29 (Q): -1.137 0.145 ----- ----- 1.248 0.299 RESID 30 (V): 7.949 0.172 ----- -0.638 -0.523 1.072 RESID 31 (R): 2.499 -0.203 ----- 0.658 -1.799 -0.354 RESID 32 (I): 3.862 ----- ----- ----- -1.578 0.409 RESID 33 (G): 0.596 ----- ----- 0.869 ----- 0.132 RESID 34 (I): 5.644 -0.056 ----- 0.652 -1.349 1.438 RESID 35 (N): 5.480 0.128 ----- -0.261 0.421 0.245 RESID 36 (A): -1.863 -0.221 ----- -0.007 -1.066 0.171 RESID 37 (P): ----- -0.182 ----- 0.812 -0.095 ----- RESID 38 (K): 0.296 -0.377 ----- 1.174 0.207 -0.003 RESID 39 (D): -5.059 -0.128 ----- -1.199 -1.096 -0.290 RESID 40 (V): 8.163 -0.478 ----- 2.109 -3.458 0.572 RESID 41 (A): 8.710 -0.536 ----- 0.879 -1.074 0.618 RESID 42 (V): 7.570 -0.049 ----- -0.955 0.500 0.085 RESID 43 (H): -4.442 0.655 ----- -1.216 5.024 0.233 RESID 44 (R): ----- -0.453 ----- 2.417 ----- ----- RESID 45 (E): 4.407 0.343 ----- 0.556 0.430 -1.111 RESID 46 (E): -0.731 0.096 ----- -0.322 -1.762 2.259 RESID 47 (I): 1.635 0.009 ----- -2.202 -2.382 -0.349 RESID 48 (Y): 1.003 -0.299 ----- 0.210 0.866 -0.307 RESID 49 (Q): -0.844 -0.089 ----- 0.536 -0.373 0.865 RESID 50 (R): 3.474 -0.172 ----- 1.642 0.171 -0.489 RESID 51 (I): 2.339 -0.123 ----- 1.694 0.631 0.605 RESID 52 (Q): 2.747 -0.259 ----- 1.993 0.801 0.538 RESID 53 (A): -0.678 0.018 ----- 0.288 -0.515 0.482 RESID 54 (G): 0.673 ----- ----- 0.686 ----- 0.141 RESID 55 (L): 6.508 -0.521 ----- 0.090 -0.015 0.284 RESID 56 (T): 2.160 0.124 ----- -2.276 1.026 -0.341 RESID 57 (A): 3.999 -0.117 ----- 0.423 -0.924 0.425 RESID 58 (P): ----- -0.060 ----- 1.081 -0.556 ----- DATA CS_STAT_INFO N RMS: 3.830 ppm Count: 54 Average Difference: -1.830 +/- 3.396 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 62 Average Difference: 0.013 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 55 Average Difference: -0.223 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.671 ppm Count: 50 Average Difference: 0.166 +/- 1.679 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 54 Average Difference: -0.299 +/- 0.594 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 126.223 -0.365 RESID 2 (L): HA 4.588 4.588 4.828 -0.240 RESID 2 (L): CA 54.177 54.177 55.034 -0.857 RESID 2 (L): CB 42.383 42.383 42.893 -0.510 RESID 2 (L): H 8.415 8.415 8.469 -0.054 RESID 3 (I): N 130.863 130.863 124.123 6.740 RESID 3 (I): HA 4.853 4.853 4.415 0.438 RESID 3 (I): CA 60.319 60.319 60.944 -0.625 RESID 3 (I): CB 38.051 38.051 39.146 -1.095 RESID 3 (I): H 10.198 10.198 8.315 1.883 RESID 4 (L): N 123.561 123.561 126.037 -2.476 RESID 4 (L): HA 4.543 4.543 4.686 -0.143 RESID 4 (L): CA 52.407 52.407 53.831 -1.424 RESID 4 (L): CB 46.350 46.350 44.973 1.377 RESID 4 (L): H 8.846 8.846 8.283 0.563 RESID 5 (T): N 123.256 123.256 117.433 5.823 RESID 5 (T): HA 5.469 5.469 4.729 0.740 RESID 5 (T): CA 60.415 60.415 61.517 -1.102 RESID 5 (T): CB 69.449 69.449 69.596 -0.147 RESID 5 (T): H 9.094 9.094 8.259 0.835 RESID 6 (R): N 123.316 123.316 122.300 1.016 RESID 6 (R): HA 4.909 4.909 5.155 -0.246 RESID 6 (R): CA 55.056 55.056 54.506 0.550 RESID 6 (R): CB 38.720 38.720 33.286 5.434 RESID 6 (R): H 9.161 9.161 8.363 0.798 RESID 7 (K): N 122.466 122.466 120.624 1.842 RESID 7 (K): HA 5.213 5.213 4.568 0.645 RESID 7 (K): CA 54.024 54.024 55.274 -1.250 RESID 7 (K): CB 33.909 33.909 35.533 -1.624 RESID 7 (K): H 9.295 9.295 8.580 0.715 RESID 8 (V): N 118.123 118.123 121.192 -3.069 RESID 8 (V): HA 3.278 3.278 3.931 -0.653 RESID 8 (V): CA 65.914 65.914 63.577 2.337 RESID 8 (V): CB 31.589 31.589 30.642 0.947 RESID 8 (V): H 7.576 7.576 8.474 -0.898 RESID 9 (G): N 116.005 116.005 115.474 0.531 RESID 9 (G): CA 44.582 44.582 44.779 -0.197 RESID 9 (G): H 9.255 9.255 9.186 0.069 RESID 10 (E): N 119.485 119.485 121.201 -1.716 RESID 10 (E): HA 4.882 4.882 4.603 0.279 RESID 10 (E): CA 55.692 55.692 55.732 -0.040 RESID 10 (E): CB 32.583 32.583 31.415 1.168 RESID 10 (E): H 8.364 8.364 8.365 -0.001 RESID 11 (S): N 112.365 112.365 112.891 -0.526 RESID 11 (S): HA 5.866 5.866 5.345 0.521 RESID 11 (S): CA 57.942 57.942 57.126 0.816 RESID 11 (S): CB 67.035 67.035 66.088 0.947 RESID 11 (S): H 8.620 8.620 8.328 0.292 RESID 12 (I): N 124.398 124.398 120.557 3.841 RESID 12 (I): HA 4.342 4.342 4.478 -0.136 RESID 12 (I): CA 59.899 59.899 60.060 -0.161 RESID 12 (I): CB 42.791 42.791 42.932 -0.141 RESID 12 (I): H 9.260 9.260 8.849 0.411 RESID 13 (N): N 126.218 126.218 120.968 5.250 RESID 13 (N): HA 5.024 5.024 5.052 -0.028 RESID 13 (N): CA 53.319 53.319 52.561 0.758 RESID 13 (N): CB 41.462 41.462 41.632 -0.170 RESID 13 (N): H 9.364 9.364 8.483 0.881 RESID 14 (I): N 123.971 123.971 121.280 2.691 RESID 14 (I): HA 4.456 4.456 4.463 -0.007 RESID 14 (I): CA 60.571 60.571 60.765 -0.194 RESID 14 (I): CB 38.524 38.524 41.354 -2.830 RESID 14 (I): H 8.451 8.451 8.416 0.035 RESID 15 (G): N 115.306 115.306 113.957 1.349 RESID 15 (G): CA 46.060 46.060 45.907 0.153 RESID 15 (G): H 9.075 9.075 8.614 0.461 RESID 16 (D): N 120.409 120.409 122.636 -2.227 RESID 16 (D): HA 4.909 4.909 4.748 0.161 RESID 16 (D): CA 55.357 55.357 54.277 1.080 RESID 16 (D): CB 42.270 42.270 41.300 0.970 RESID 16 (D): H 8.713 8.713 8.381 0.332 RESID 17 (D): N 115.565 115.565 119.941 -4.376 RESID 17 (D): HA 4.729 4.729 4.908 -0.179 RESID 17 (D): CA 54.123 54.123 54.562 -0.439 RESID 17 (D): CB 42.518 42.518 43.671 -1.153 RESID 17 (D): H 8.149 8.149 7.877 0.272 RESID 18 (I): N 118.660 118.660 119.561 -0.901 RESID 18 (I): HA 5.178 5.178 5.121 0.057 RESID 18 (I): CA 60.154 60.154 60.391 -0.237 RESID 18 (I): CB 39.612 39.612 42.424 -2.812 RESID 18 (I): H 7.181 7.181 7.680 -0.499 RESID 19 (T): N 122.893 122.893 120.760 2.133 RESID 19 (T): HA 5.104 5.104 4.972 0.132 RESID 19 (T): CA 60.949 60.949 61.679 -0.730 RESID 19 (T): CB 71.669 71.669 72.410 -0.741 RESID 19 (T): H 8.922 8.922 8.492 0.430 RESID 20 (I): N 123.852 123.852 121.916 1.936 RESID 20 (I): HA 4.841 4.841 4.949 -0.108 RESID 20 (I): CA 58.930 58.930 59.138 -0.208 RESID 20 (I): CB 40.300 40.300 42.068 -1.768 RESID 20 (I): H 8.930 8.930 9.152 -0.222 RESID 21 (T): N 123.855 123.855 120.435 3.420 RESID 21 (T): HA 4.821 4.821 4.912 -0.091 RESID 21 (T): CA 61.436 61.436 61.713 -0.277 RESID 21 (T): CB 71.939 71.939 71.854 0.085 RESID 21 (T): H 9.372 9.372 8.711 0.661 RESID 22 (I): N 125.561 125.561 128.826 -3.265 RESID 22 (I): HA 4.092 4.092 4.343 -0.251 RESID 22 (I): CA 59.103 59.103 58.893 0.210 RESID 22 (I): CB 33.852 33.852 37.618 -3.766 RESID 22 (I): H 8.107 8.107 8.311 -0.204 RESID 23 (L): N 129.208 129.208 128.377 0.831 RESID 23 (L): HA 4.267 4.267 4.351 -0.084 RESID 23 (L): CA 55.490 55.490 55.805 -0.315 RESID 23 (L): CB 42.233 42.233 41.688 0.546 RESID 23 (L): H 8.910 8.910 8.269 0.641 RESID 24 (G): N 104.396 104.396 104.925 -0.529 RESID 24 (G): CA 45.968 45.968 44.902 1.066 RESID 24 (G): H 7.493 7.493 7.607 -0.114 RESID 25 (V): N 120.463 120.463 116.249 4.214 RESID 25 (V): HA 4.621 4.621 4.619 0.002 RESID 25 (V): CA 61.523 61.523 58.893 2.630 RESID 25 (V): CB 35.733 35.733 35.437 0.296 RESID 25 (V): H 8.406 8.406 8.133 0.273 RESID 26 (S): N 121.835 121.835 117.731 4.104 RESID 26 (S): HA 4.612 4.612 4.656 -0.044 RESID 26 (S): CA 56.564 56.564 58.063 -1.499 RESID 26 (S): CB 63.858 63.858 63.214 0.645 RESID 26 (S): H 8.545 8.545 8.959 -0.414 RESID 27 (G): N 118.379 118.379 109.991 8.388 RESID 27 (G): CA 47.427 47.427 44.943 2.484 RESID 27 (G): H 8.714 8.714 8.309 0.405 RESID 28 (Q): N 124.776 124.776 122.152 2.624 RESID 28 (Q): HA 4.289 4.289 4.354 -0.065 RESID 28 (Q): CA 54.999 54.999 56.508 -1.509 RESID 28 (Q): CB 29.944 29.944 28.544 1.400 RESID 28 (Q): H 9.208 9.208 8.554 0.654 RESID 29 (Q): N 118.507 118.507 117.288 1.219 RESID 29 (Q): HA 4.572 4.572 4.630 -0.058 RESID 29 (Q): CB 31.386 31.386 31.533 -0.147 RESID 29 (Q): H 8.423 8.423 7.635 0.788 RESID 30 (V): N 126.854 126.854 119.745 7.109 RESID 30 (V): HA 4.556 4.556 4.332 0.224 RESID 30 (V): CA 60.611 60.611 61.297 -0.686 RESID 30 (V): CB 34.293 34.293 35.289 -0.996 RESID 30 (V): H 9.304 9.304 8.338 0.966 RESID 31 (R): N 127.878 127.878 125.454 2.424 RESID 31 (R): HA 4.609 4.609 4.797 -0.188 RESID 31 (R): CA 55.568 55.568 54.881 0.687 RESID 31 (R): CB 31.531 31.531 33.008 -1.477 RESID 31 (R): H 8.683 8.683 9.003 -0.320 RESID 32 (I): N 127.071 127.071 123.522 3.549 RESID 32 (I): CB 40.655 40.655 42.563 -1.908 RESID 32 (I): H 8.958 8.958 8.541 0.417 RESID 33 (G): N 112.801 112.801 112.495 0.306 RESID 33 (G): CA 44.575 44.575 43.647 0.928 RESID 33 (G): H 9.114 9.114 8.975 0.139 RESID 34 (I): N 125.117 125.117 119.163 5.954 RESID 34 (I): HA 4.803 4.803 4.746 0.057 RESID 34 (I): CA 60.793 60.793 60.274 0.519 RESID 34 (I): CB 41.099 41.099 42.342 -1.242 RESID 34 (I): H 9.566 9.566 8.119 1.447 RESID 35 (N): N 129.274 129.274 123.754 5.520 RESID 35 (N): HA 5.079 5.079 4.943 0.136 RESID 35 (N): CA 52.186 52.186 52.655 -0.469 RESID 35 (N): CB 40.316 40.316 40.028 0.289 RESID 35 (N): H 8.908 8.908 8.671 0.237 RESID 36 (A): N 125.590 125.590 126.728 -1.138 RESID 36 (A): HA 5.062 5.062 5.390 -0.328 RESID 36 (A): CA 49.349 49.349 49.346 0.003 RESID 36 (A): CB 19.901 19.901 20.695 -0.794 RESID 36 (A): H 8.241 8.241 8.182 0.059 RESID 37 (P): HA 4.405 4.405 4.676 -0.271 RESID 37 (P): CA 62.896 62.896 62.022 0.874 RESID 37 (P): CB 32.402 32.402 33.232 -0.830 RESID 38 (K): N 120.951 120.951 120.610 0.341 RESID 38 (K): HA 3.763 3.763 4.148 -0.385 RESID 38 (K): CA 58.832 58.832 57.666 1.166 RESID 38 (K): CB 31.928 31.928 31.760 0.168 RESID 38 (K): H 8.549 8.549 8.546 0.003 RESID 39 (D): N 113.835 113.835 118.944 -5.109 RESID 39 (D): HA 4.346 4.346 4.478 -0.132 RESID 39 (D): CA 54.069 54.069 55.239 -1.170 RESID 39 (D): CB 39.874 39.874 40.955 -1.081 RESID 39 (D): H 8.126 8.126 8.421 -0.295 RESID 40 (V): N 122.591 122.591 114.337 8.254 RESID 40 (V): HA 3.962 3.962 4.452 -0.490 RESID 40 (V): CA 61.925 61.925 59.763 2.162 RESID 40 (V): CB 31.845 31.845 35.344 -3.499 RESID 40 (V): H 8.002 8.002 7.422 0.580 RESID 41 (A): N 133.626 133.626 124.777 8.849 RESID 41 (A): HA 4.438 4.438 4.969 -0.531 RESID 41 (A): CA 52.191 52.191 51.529 0.662 RESID 41 (A): CB 19.050 19.050 20.208 -1.158 RESID 41 (A): H 8.884 8.884 8.227 0.657 RESID 42 (V): N 124.906 124.906 117.818 7.088 RESID 42 (V): HA 4.402 4.402 4.406 -0.004 RESID 42 (V): CA 60.561 60.561 61.826 -1.265 RESID 42 (V): CB 33.611 33.611 33.288 0.323 RESID 42 (V): H 7.812 7.812 7.708 0.104 RESID 43 (H): N 119.082 119.082 123.532 -4.450 RESID 43 (H): HA 5.459 5.459 4.772 0.687 RESID 43 (H): CA 53.943 53.943 55.318 -1.375 RESID 43 (H): CB 37.380 37.380 32.222 5.158 RESID 43 (H): H 8.652 8.652 8.342 0.310 RESID 44 (R): HA 3.949 3.949 4.379 -0.430 RESID 44 (R): CA 58.374 58.374 56.249 2.125 RESID 45 (E): N 126.045 126.045 123.020 3.025 RESID 45 (E): HA 4.344 4.344 3.985 0.359 RESID 45 (E): CA 59.920 59.920 59.802 0.118 RESID 45 (E): CB 30.080 30.080 29.545 0.535 RESID 45 (E): H 7.873 7.873 8.969 -1.096 RESID 46 (E): N 118.418 118.418 118.050 0.368 RESID 46 (E): HA 4.248 4.248 4.127 0.121 RESID 46 (E): CA 58.767 58.767 58.788 -0.021 RESID 46 (E): CB 27.225 27.225 29.318 -2.093 RESID 46 (E): H 10.810 10.810 8.499 2.311 RESID 47 (I): N 122.170 122.170 117.319 4.851 RESID 47 (I): HA 3.816 3.816 3.947 -0.131 RESID 47 (I): CA 61.278 61.278 62.174 -0.896 RESID 47 (I): CB 35.483 35.483 38.452 -2.969 RESID 47 (I): H 7.221 7.221 7.634 -0.413 RESID 48 (Y): N 122.213 122.213 122.613 -0.400 RESID 48 (Y): HA 3.653 3.653 3.941 -0.288 RESID 48 (Y): CA 62.020 62.020 62.054 -0.034 RESID 48 (Y): CB 39.050 39.050 38.281 0.769 RESID 48 (Y): H 8.115 8.115 8.744 -0.629 RESID 49 (Q): N 115.426 115.426 116.391 -0.965 RESID 49 (Q): HA 3.846 3.846 3.945 -0.099 RESID 49 (Q): CA 58.445 58.445 58.072 0.373 RESID 49 (Q): CB 28.192 28.192 28.542 -0.350 RESID 49 (Q): H 8.602 8.602 7.788 0.814 RESID 50 (R): N 120.058 120.058 116.861 3.197 RESID 50 (R): HA 3.990 3.990 4.189 -0.199 RESID 50 (R): CA 59.013 59.013 57.319 1.694 RESID 50 (R): CB 30.293 30.293 30.063 0.230 RESID 50 (R): H 7.171 7.171 7.632 -0.461 RESID 51 (I): N 120.766 120.766 120.124 0.642 RESID 51 (I): HA 3.629 3.629 3.751 -0.122 RESID 51 (I): CA 64.305 64.305 63.286 1.019 RESID 51 (I): CB 37.943 37.943 37.099 0.844 RESID 51 (I): H 7.893 7.893 7.121 0.772 RESID 52 (Q): N 119.013 119.013 116.783 2.230 RESID 52 (Q): HA 3.822 3.822 4.020 -0.198 RESID 52 (Q): CA 57.428 57.428 56.203 1.225 RESID 52 (Q): CB 28.280 28.280 27.423 0.857 RESID 52 (Q): H 7.907 7.907 7.376 0.531 RESID 53 (A): N 120.605 120.605 120.882 -0.277 RESID 53 (A): HA 4.186 4.186 4.185 0.001 RESID 53 (A): CA 53.157 53.157 52.793 0.364 RESID 53 (A): CB 18.644 18.644 19.155 -0.511 RESID 53 (A): H 7.592 7.592 7.056 0.536 RESID 54 (G): N 105.866 105.866 104.578 1.288 RESID 54 (G): CA 45.622 45.622 44.982 0.640 RESID 54 (G): H 7.720 7.720 7.726 -0.006 RESID 55 (L): N 120.773 120.773 116.612 4.161 RESID 55 (L): HA 4.326 4.326 4.980 -0.654 RESID 55 (L): CA 55.105 55.105 54.128 0.977 RESID 55 (L): CB 42.247 42.247 42.764 -0.517 RESID 55 (L): H 7.697 7.697 7.794 -0.097 RESID 56 (T): N 113.079 113.079 112.345 0.734 RESID 56 (T): HA 4.253 4.253 4.398 -0.145 RESID 56 (T): CA 61.320 61.320 61.883 -0.563 RESID 56 (T): CB 69.885 69.885 69.394 0.491 RESID 56 (T): H 7.743 7.743 8.158 -0.415 RESID 57 (A): N 127.233 127.233 124.333 2.900 RESID 57 (A): HA 4.503 4.503 4.789 -0.286 RESID 57 (A): CA 50.569 50.569 50.262 0.307 RESID 57 (A): CB 18.294 18.294 20.325 -2.031 RESID 57 (A): H 8.072 8.072 7.582 0.490 RESID 58 (P): HA 4.314 4.314 4.385 -0.071 RESID 58 (P): CA 63.364 63.364 62.307 1.057 RESID 58 (P): CB 31.856 31.856 32.391 -0.535 N HA C CA CB H RESID 3 (I): 6.740 0.438 ----- -0.625 -1.095 1.883 RESID 4 (L): -2.476 -0.143 ----- -1.424 1.377 0.563 RESID 5 (T): 5.823 0.740 ----- -1.102 -0.147 0.835 RESID 6 (R): 1.016 -0.246 ----- 0.550 5.434 0.798 RESID 7 (K): 1.842 0.645 ----- -1.250 -1.624 0.715 RESID 8 (V): -3.069 -0.653 ----- 2.337 0.947 -0.898 RESID 9 (G): 0.531 ----- ----- -0.197 ----- 0.069 RESID 10 (E): -1.716 0.279 ----- -0.040 1.168 -0.001 RESID 11 (S): -0.526 0.521 ----- 0.816 0.947 0.292 RESID 12 (I): 3.841 -0.136 ----- -0.161 -0.141 0.411 RESID 13 (N): 5.250 -0.028 ----- 0.758 -0.170 0.881 RESID 14 (I): 2.691 -0.007 ----- -0.194 -2.830 0.035 RESID 15 (G): 1.349 ----- ----- 0.153 ----- 0.461 RESID 16 (D): -2.227 0.161 ----- 1.080 0.970 0.332 RESID 17 (D): -4.376 -0.179 ----- -0.439 -1.153 0.272 RESID 18 (I): -0.901 0.057 ----- -0.237 -2.812 -0.499 RESID 19 (T): 2.133 0.132 ----- -0.730 -0.741 0.430 RESID 20 (I): 1.936 -0.108 ----- -0.208 -1.768 -0.222 RESID 21 (T): 3.420 -0.091 ----- -0.277 0.085 0.661 RESID 22 (I): -3.265 -0.251 ----- 0.210 -3.766 -0.204 RESID 23 (L): 0.831 -0.084 ----- -0.315 0.546 0.641 RESID 24 (G): -0.529 ----- ----- 1.066 ----- -0.114 RESID 25 (V): 4.214 0.002 ----- 2.630 0.296 0.273 RESID 26 (S): 4.104 -0.044 ----- -1.499 0.645 -0.414 RESID 27 (G): 8.388 ----- ----- 2.484 ----- 0.405 RESID 28 (Q): 2.624 -0.065 ----- -1.509 1.400 0.654 RESID 29 (Q): 1.219 -0.058 ----- ----- -0.147 0.788 RESID 30 (V): 7.109 0.224 ----- -0.686 -0.996 0.966 RESID 31 (R): 2.424 -0.188 ----- 0.687 -1.477 -0.320 RESID 32 (I): 3.549 ----- ----- ----- -1.908 0.417 RESID 33 (G): 0.306 ----- ----- 0.928 ----- 0.139 RESID 34 (I): 5.954 0.057 ----- 0.519 -1.242 1.447 RESID 35 (N): 5.520 0.136 ----- -0.469 0.289 0.237 RESID 36 (A): -1.138 -0.328 ----- 0.003 -0.794 0.059 RESID 37 (P): ----- -0.271 ----- 0.874 -0.830 ----- RESID 38 (K): 0.341 -0.385 ----- 1.166 0.168 0.003 RESID 39 (D): -5.109 -0.132 ----- -1.170 -1.081 -0.295 RESID 40 (V): 8.254 -0.490 ----- 2.162 -3.499 0.580 RESID 41 (A): 8.849 -0.531 ----- 0.662 -1.158 0.657 RESID 42 (V): 7.088 -0.004 ----- -1.265 0.323 0.104 RESID 43 (H): -4.450 0.687 ----- -1.375 5.158 0.310 RESID 44 (R): ----- -0.430 ----- 2.125 ----- ----- RESID 45 (E): 3.025 0.359 ----- 0.118 0.535 -1.096 RESID 46 (E): 0.368 0.121 ----- -0.021 -2.093 2.311 RESID 47 (I): 4.851 -0.131 ----- -0.896 -2.969 -0.413 RESID 48 (Y): -0.400 -0.288 ----- -0.034 0.769 -0.629 RESID 49 (Q): -0.965 -0.099 ----- 0.373 -0.350 0.814 RESID 50 (R): 3.197 -0.199 ----- 1.694 0.230 -0.461 RESID 51 (I): 0.642 -0.122 ----- 1.019 0.844 0.772 RESID 52 (Q): 2.230 -0.198 ----- 1.225 0.857 0.531 RESID 53 (A): -0.277 0.001 ----- 0.364 -0.511 0.536 RESID 54 (G): 1.288 ----- ----- 0.640 ----- -0.006 RESID 55 (L): 4.161 -0.654 ----- 0.977 -0.517 -0.097 RESID 56 (T): 0.734 -0.145 ----- -0.563 0.491 -0.415 RESID 57 (A): 2.900 -0.286 ----- 0.307 -2.031 0.490 RESID 58 (P): ----- -0.071 ----- 1.057 -0.535 ----- DATA CS_STAT_INFO N RMS: 3.802 ppm Count: 54 Average Difference: -1.832 +/- 3.363 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 62 Average Difference: 0.018 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 55 Average Difference: -0.208 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.730 ppm Count: 50 Average Difference: 0.308 +/- 1.720 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 54 Average Difference: -0.290 +/- 0.617 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 127.367 -1.509 RESID 2 (L): HA 4.588 4.588 4.941 -0.353 RESID 2 (L): CA 54.177 54.177 54.474 -0.297 RESID 2 (L): CB 42.383 42.383 43.539 -1.156 RESID 2 (L): H 8.415 8.415 8.583 -0.168 RESID 3 (I): N 130.863 130.863 125.178 5.685 RESID 3 (I): HA 4.853 4.853 4.526 0.327 RESID 3 (I): CA 60.319 60.319 60.699 -0.380 RESID 3 (I): CB 38.051 38.051 39.648 -1.597 RESID 3 (I): H 10.198 10.198 8.307 1.891 RESID 4 (L): N 123.561 123.561 125.984 -2.423 RESID 4 (L): HA 4.543 4.543 4.683 -0.140 RESID 4 (L): CA 52.407 52.407 53.877 -1.470 RESID 4 (L): CB 46.350 46.350 44.983 1.367 RESID 4 (L): H 8.846 8.846 8.279 0.567 RESID 5 (T): N 123.256 123.256 117.123 6.133 RESID 5 (T): HA 5.469 5.469 4.712 0.757 RESID 5 (T): CA 60.415 60.415 61.526 -1.111 RESID 5 (T): CB 69.449 69.449 69.748 -0.298 RESID 5 (T): H 9.094 9.094 8.292 0.802 RESID 6 (R): N 123.316 123.316 122.692 0.624 RESID 6 (R): HA 4.909 4.909 5.007 -0.098 RESID 6 (R): CA 55.056 55.056 54.583 0.473 RESID 6 (R): CB 38.720 38.720 33.194 5.526 RESID 6 (R): H 9.161 9.161 8.459 0.702 RESID 7 (K): N 122.466 122.466 120.798 1.668 RESID 7 (K): HA 5.213 5.213 4.576 0.637 RESID 7 (K): CA 54.024 54.024 55.169 -1.145 RESID 7 (K): CB 33.909 33.909 35.526 -1.617 RESID 7 (K): H 9.295 9.295 8.761 0.534 RESID 8 (V): N 118.123 118.123 120.473 -2.350 RESID 8 (V): HA 3.278 3.278 3.949 -0.671 RESID 8 (V): CA 65.914 65.914 63.389 2.525 RESID 8 (V): CB 31.589 31.589 30.938 0.651 RESID 8 (V): H 7.576 7.576 8.357 -0.781 RESID 9 (G): N 116.005 116.005 114.923 1.082 RESID 9 (G): CA 44.582 44.582 44.824 -0.242 RESID 9 (G): H 9.255 9.255 9.265 -0.010 RESID 10 (E): N 119.485 119.485 119.809 -0.324 RESID 10 (E): HA 4.882 4.882 4.785 0.097 RESID 10 (E): CA 55.692 55.692 54.326 1.366 RESID 10 (E): CB 32.583 32.583 32.893 -0.310 RESID 10 (E): H 8.364 8.364 7.943 0.421 RESID 11 (S): N 112.365 112.365 113.283 -0.918 RESID 11 (S): HA 5.866 5.866 5.327 0.539 RESID 11 (S): CA 57.942 57.942 57.164 0.778 RESID 11 (S): CB 67.035 67.035 66.101 0.934 RESID 11 (S): H 8.620 8.620 8.367 0.253 RESID 12 (I): N 124.398 124.398 120.366 4.032 RESID 12 (I): HA 4.342 4.342 4.504 -0.162 RESID 12 (I): CA 59.899 59.899 59.376 0.523 RESID 12 (I): CB 42.791 42.791 42.397 0.395 RESID 12 (I): H 9.260 9.260 8.948 0.312 RESID 13 (N): N 126.218 126.218 120.889 5.329 RESID 13 (N): HA 5.024 5.024 5.124 -0.100 RESID 13 (N): CA 53.319 53.319 52.473 0.846 RESID 13 (N): CB 41.462 41.462 41.795 -0.333 RESID 13 (N): H 9.364 9.364 8.505 0.859 RESID 14 (I): N 123.971 123.971 121.563 2.408 RESID 14 (I): HA 4.456 4.456 4.449 0.007 RESID 14 (I): CA 60.571 60.571 60.719 -0.148 RESID 14 (I): CB 38.524 38.524 41.233 -2.709 RESID 14 (I): H 8.451 8.451 8.566 -0.115 RESID 15 (G): N 115.306 115.306 114.231 1.075 RESID 15 (G): CA 46.060 46.060 46.092 -0.032 RESID 15 (G): H 9.075 9.075 8.586 0.489 RESID 16 (D): N 120.409 120.409 120.981 -0.572 RESID 16 (D): HA 4.909 4.909 4.703 0.206 RESID 16 (D): CA 55.357 55.357 54.062 1.295 RESID 16 (D): CB 42.270 42.270 41.310 0.960 RESID 16 (D): H 8.713 8.713 8.333 0.380 RESID 17 (D): N 115.565 115.565 120.028 -4.463 RESID 17 (D): HA 4.729 4.729 4.901 -0.172 RESID 17 (D): CA 54.123 54.123 54.666 -0.543 RESID 17 (D): CB 42.518 42.518 43.711 -1.192 RESID 17 (D): H 8.149 8.149 7.854 0.295 RESID 18 (I): N 118.660 118.660 119.575 -0.915 RESID 18 (I): HA 5.178 5.178 5.109 0.069 RESID 18 (I): CA 60.154 60.154 60.448 -0.294 RESID 18 (I): CB 39.612 39.612 42.385 -2.772 RESID 18 (I): H 7.181 7.181 7.689 -0.508 RESID 19 (T): N 122.893 122.893 120.910 1.983 RESID 19 (T): HA 5.104 5.104 5.028 0.076 RESID 19 (T): CA 60.949 60.949 61.648 -0.699 RESID 19 (T): CB 71.669 71.669 72.441 -0.771 RESID 19 (T): H 8.922 8.922 8.412 0.510 RESID 20 (I): N 123.852 123.852 121.667 2.185 RESID 20 (I): HA 4.841 4.841 4.963 -0.122 RESID 20 (I): CA 58.930 58.930 59.210 -0.280 RESID 20 (I): CB 40.300 40.300 42.097 -1.797 RESID 20 (I): H 8.930 8.930 9.073 -0.143 RESID 21 (T): N 123.855 123.855 120.230 3.625 RESID 21 (T): HA 4.821 4.821 4.916 -0.095 RESID 21 (T): CA 61.436 61.436 61.672 -0.236 RESID 21 (T): CB 71.939 71.939 71.846 0.093 RESID 21 (T): H 9.372 9.372 8.740 0.632 RESID 22 (I): N 125.561 125.561 128.466 -2.905 RESID 22 (I): HA 4.092 4.092 4.358 -0.266 RESID 22 (I): CA 59.103 59.103 58.855 0.248 RESID 22 (I): CB 33.852 33.852 37.673 -3.821 RESID 22 (I): H 8.107 8.107 8.723 -0.616 RESID 23 (L): N 129.208 129.208 129.655 -0.447 RESID 23 (L): HA 4.267 4.267 4.226 0.041 RESID 23 (L): CA 55.490 55.490 55.731 -0.241 RESID 23 (L): CB 42.233 42.233 41.805 0.428 RESID 23 (L): H 8.910 8.910 8.223 0.687 RESID 24 (G): N 104.396 104.396 104.493 -0.097 RESID 24 (G): CA 45.968 45.968 44.853 1.115 RESID 24 (G): H 7.493 7.493 7.619 -0.126 RESID 25 (V): N 120.463 120.463 116.094 4.369 RESID 25 (V): HA 4.621 4.621 4.617 0.004 RESID 25 (V): CA 61.523 61.523 59.349 2.174 RESID 25 (V): CB 35.733 35.733 35.365 0.368 RESID 25 (V): H 8.406 8.406 8.116 0.290 RESID 26 (S): N 121.835 121.835 117.014 4.821 RESID 26 (S): HA 4.612 4.612 4.729 -0.117 RESID 26 (S): CA 56.564 56.564 58.267 -1.703 RESID 26 (S): CB 63.858 63.858 63.562 0.296 RESID 26 (S): H 8.545 8.545 8.657 -0.112 RESID 27 (G): N 118.379 118.379 111.895 6.484 RESID 27 (G): CA 47.427 47.427 45.562 1.865 RESID 27 (G): H 8.714 8.714 8.594 0.120 RESID 28 (Q): N 124.776 124.776 123.110 1.666 RESID 28 (Q): HA 4.289 4.289 4.515 -0.226 RESID 28 (Q): CA 54.999 54.999 55.334 -0.335 RESID 28 (Q): CB 29.944 29.944 29.746 0.198 RESID 28 (Q): H 9.208 9.208 8.594 0.614 RESID 29 (Q): N 118.507 118.507 119.914 -1.407 RESID 29 (Q): HA 4.572 4.572 4.447 0.125 RESID 29 (Q): CB 31.386 31.386 30.211 1.175 RESID 29 (Q): H 8.423 8.423 7.917 0.506 RESID 30 (V): N 126.854 126.854 119.311 7.543 RESID 30 (V): HA 4.556 4.556 4.341 0.215 RESID 30 (V): CA 60.611 60.611 61.434 -0.823 RESID 30 (V): CB 34.293 34.293 35.209 -0.916 RESID 30 (V): H 9.304 9.304 8.327 0.977 RESID 31 (R): N 127.878 127.878 125.200 2.678 RESID 31 (R): HA 4.609 4.609 4.706 -0.097 RESID 31 (R): CA 55.568 55.568 55.021 0.547 RESID 31 (R): CB 31.531 31.531 32.853 -1.322 RESID 31 (R): H 8.683 8.683 9.033 -0.350 RESID 32 (I): N 127.071 127.071 123.542 3.529 RESID 32 (I): CB 40.655 40.655 42.427 -1.772 RESID 32 (I): H 8.958 8.958 8.537 0.421 RESID 33 (G): N 112.801 112.801 112.899 -0.098 RESID 33 (G): CA 44.575 44.575 43.604 0.971 RESID 33 (G): H 9.114 9.114 8.990 0.124 RESID 34 (I): N 125.117 125.117 118.932 6.185 RESID 34 (I): HA 4.803 4.803 4.766 0.037 RESID 34 (I): CA 60.793 60.793 60.268 0.525 RESID 34 (I): CB 41.099 41.099 42.299 -1.200 RESID 34 (I): H 9.566 9.566 8.116 1.450 RESID 35 (N): N 129.274 129.274 123.825 5.449 RESID 35 (N): HA 5.079 5.079 4.939 0.140 RESID 35 (N): CA 52.186 52.186 52.608 -0.422 RESID 35 (N): CB 40.316 40.316 39.908 0.408 RESID 35 (N): H 8.908 8.908 8.628 0.280 RESID 36 (A): N 125.590 125.590 127.121 -1.531 RESID 36 (A): HA 5.062 5.062 5.310 -0.248 RESID 36 (A): CA 49.349 49.349 49.381 -0.032 RESID 36 (A): CB 19.901 19.901 21.022 -1.121 RESID 36 (A): H 8.241 8.241 8.046 0.195 RESID 37 (P): HA 4.405 4.405 4.588 -0.183 RESID 37 (P): CA 62.896 62.896 62.085 0.811 RESID 37 (P): CB 32.402 32.402 32.495 -0.093 RESID 38 (K): N 120.951 120.951 120.745 0.206 RESID 38 (K): HA 3.763 3.763 4.136 -0.373 RESID 38 (K): CA 58.832 58.832 57.675 1.157 RESID 38 (K): CB 31.928 31.928 31.723 0.205 RESID 38 (K): H 8.549 8.549 8.557 -0.008 RESID 39 (D): N 113.835 113.835 118.864 -5.029 RESID 39 (D): HA 4.346 4.346 4.474 -0.128 RESID 39 (D): CA 54.069 54.069 55.254 -1.185 RESID 39 (D): CB 39.874 39.874 40.966 -1.092 RESID 39 (D): H 8.126 8.126 8.413 -0.287 RESID 40 (V): N 122.591 122.591 114.399 8.192 RESID 40 (V): HA 3.962 3.962 4.443 -0.481 RESID 40 (V): CA 61.925 61.925 59.844 2.081 RESID 40 (V): CB 31.845 31.845 35.319 -3.474 RESID 40 (V): H 8.002 8.002 7.438 0.564 RESID 41 (A): N 133.626 133.626 125.948 7.678 RESID 41 (A): HA 4.438 4.438 4.929 -0.491 RESID 41 (A): CA 52.191 52.191 51.417 0.774 RESID 41 (A): CB 19.050 19.050 20.309 -1.259 RESID 41 (A): H 8.884 8.884 8.231 0.653 RESID 42 (V): N 124.906 124.906 117.884 7.022 RESID 42 (V): HA 4.402 4.402 4.385 0.017 RESID 42 (V): CA 60.561 60.561 61.717 -1.156 RESID 42 (V): CB 33.611 33.611 32.714 0.897 RESID 42 (V): H 7.812 7.812 7.763 0.049 RESID 43 (H): N 119.082 119.082 123.674 -4.592 RESID 43 (H): HA 5.459 5.459 4.771 0.688 RESID 43 (H): CA 53.943 53.943 55.374 -1.431 RESID 43 (H): CB 37.380 37.380 32.096 5.284 RESID 43 (H): H 8.652 8.652 8.308 0.344 RESID 44 (R): HA 3.949 3.949 4.346 -0.397 RESID 44 (R): CA 58.374 58.374 56.371 2.003 RESID 45 (E): N 126.045 126.045 123.208 2.837 RESID 45 (E): HA 4.344 4.344 4.005 0.339 RESID 45 (E): CA 59.920 59.920 59.869 0.051 RESID 45 (E): CB 30.080 30.080 29.508 0.572 RESID 45 (E): H 7.873 7.873 9.034 -1.161 RESID 46 (E): N 118.418 118.418 118.055 0.363 RESID 46 (E): HA 4.248 4.248 4.186 0.062 RESID 46 (E): CA 58.767 58.767 58.569 0.198 RESID 46 (E): CB 27.225 27.225 29.130 -1.905 RESID 46 (E): H 10.810 10.810 8.738 2.072 RESID 47 (I): N 122.170 122.170 119.488 2.682 RESID 47 (I): HA 3.816 3.816 3.988 -0.172 RESID 47 (I): CA 61.278 61.278 61.786 -0.508 RESID 47 (I): CB 35.483 35.483 38.446 -2.963 RESID 47 (I): H 7.221 7.221 7.670 -0.449 RESID 48 (Y): N 122.213 122.213 122.581 -0.368 RESID 48 (Y): HA 3.653 3.653 3.939 -0.286 RESID 48 (Y): CA 62.020 62.020 61.897 0.123 RESID 48 (Y): CB 39.050 39.050 38.314 0.736 RESID 48 (Y): H 8.115 8.115 8.783 -0.668 RESID 49 (Q): N 115.426 115.426 116.516 -1.090 RESID 49 (Q): HA 3.846 3.846 3.925 -0.079 RESID 49 (Q): CA 58.445 58.445 58.160 0.285 RESID 49 (Q): CB 28.192 28.192 28.512 -0.320 RESID 49 (Q): H 8.602 8.602 7.784 0.818 RESID 50 (R): N 120.058 120.058 116.695 3.363 RESID 50 (R): HA 3.990 3.990 4.189 -0.199 RESID 50 (R): CA 59.013 59.013 57.369 1.644 RESID 50 (R): CB 30.293 30.293 30.057 0.236 RESID 50 (R): H 7.171 7.171 7.637 -0.466 RESID 51 (I): N 120.766 120.766 119.721 1.045 RESID 51 (I): HA 3.629 3.629 3.752 -0.123 RESID 51 (I): CA 64.305 64.305 62.990 1.315 RESID 51 (I): CB 37.943 37.943 37.167 0.776 RESID 51 (I): H 7.893 7.893 7.349 0.544 RESID 52 (Q): N 119.013 119.013 116.194 2.819 RESID 52 (Q): HA 3.822 3.822 4.081 -0.259 RESID 52 (Q): CA 57.428 57.428 55.425 2.003 RESID 52 (Q): CB 28.280 28.280 27.465 0.815 RESID 52 (Q): H 7.907 7.907 7.384 0.523 RESID 53 (A): N 120.605 120.605 121.261 -0.656 RESID 53 (A): HA 4.186 4.186 4.167 0.019 RESID 53 (A): CA 53.157 53.157 52.856 0.301 RESID 53 (A): CB 18.644 18.644 19.157 -0.513 RESID 53 (A): H 7.592 7.592 7.057 0.535 RESID 54 (G): N 105.866 105.866 105.059 0.807 RESID 54 (G): CA 45.622 45.622 44.885 0.737 RESID 54 (G): H 7.720 7.720 7.574 0.146 RESID 55 (L): N 120.773 120.773 114.843 5.930 RESID 55 (L): HA 4.326 4.326 4.780 -0.454 RESID 55 (L): CA 55.105 55.105 55.291 -0.186 RESID 55 (L): CB 42.247 42.247 42.120 0.127 RESID 55 (L): H 7.697 7.697 7.441 0.256 RESID 56 (T): N 113.079 113.079 111.549 1.530 RESID 56 (T): HA 4.253 4.253 4.137 0.116 RESID 56 (T): CA 61.320 61.320 63.909 -2.589 RESID 56 (T): CB 69.885 69.885 68.838 1.047 RESID 56 (T): H 7.743 7.743 8.051 -0.308 RESID 57 (A): N 127.233 127.233 122.533 4.700 RESID 57 (A): HA 4.503 4.503 4.560 -0.057 RESID 57 (A): CA 50.569 50.569 50.273 0.296 RESID 57 (A): CB 18.294 18.294 19.236 -0.942 RESID 57 (A): H 8.072 8.072 7.632 0.440 RESID 58 (P): HA 4.314 4.314 4.361 -0.047 RESID 58 (P): CA 63.364 63.364 62.262 1.102 RESID 58 (P): CB 31.856 31.856 32.389 -0.533 N HA C CA CB H RESID 3 (I): 5.685 0.327 ----- -0.380 -1.597 1.891 RESID 4 (L): -2.423 -0.140 ----- -1.470 1.367 0.567 RESID 5 (T): 6.133 0.757 ----- -1.111 -0.298 0.802 RESID 6 (R): 0.624 -0.098 ----- 0.473 5.526 0.702 RESID 7 (K): 1.668 0.637 ----- -1.145 -1.617 0.534 RESID 8 (V): -2.350 -0.671 ----- 2.525 0.651 -0.781 RESID 9 (G): 1.082 ----- ----- -0.242 ----- -0.010 RESID 10 (E): -0.324 0.097 ----- 1.366 -0.310 0.421 RESID 11 (S): -0.918 0.539 ----- 0.778 0.934 0.253 RESID 12 (I): 4.032 -0.162 ----- 0.523 0.395 0.312 RESID 13 (N): 5.329 -0.100 ----- 0.846 -0.333 0.859 RESID 14 (I): 2.408 0.007 ----- -0.148 -2.709 -0.115 RESID 15 (G): 1.075 ----- ----- -0.032 ----- 0.489 RESID 16 (D): -0.572 0.206 ----- 1.295 0.960 0.380 RESID 17 (D): -4.463 -0.172 ----- -0.543 -1.192 0.295 RESID 18 (I): -0.915 0.069 ----- -0.294 -2.772 -0.508 RESID 19 (T): 1.983 0.076 ----- -0.699 -0.771 0.510 RESID 20 (I): 2.185 -0.122 ----- -0.280 -1.797 -0.143 RESID 21 (T): 3.625 -0.095 ----- -0.236 0.093 0.632 RESID 22 (I): -2.905 -0.266 ----- 0.248 -3.821 -0.616 RESID 23 (L): -0.447 0.041 ----- -0.241 0.428 0.687 RESID 24 (G): -0.097 ----- ----- 1.115 ----- -0.126 RESID 25 (V): 4.369 0.004 ----- 2.174 0.368 0.290 RESID 26 (S): 4.821 -0.117 ----- -1.703 0.296 -0.112 RESID 27 (G): 6.484 ----- ----- 1.865 ----- 0.120 RESID 28 (Q): 1.666 -0.226 ----- -0.335 0.198 0.614 RESID 29 (Q): -1.407 0.125 ----- ----- 1.175 0.506 RESID 30 (V): 7.543 0.215 ----- -0.823 -0.916 0.977 RESID 31 (R): 2.678 -0.097 ----- 0.547 -1.322 -0.350 RESID 32 (I): 3.529 ----- ----- ----- -1.772 0.421 RESID 33 (G): -0.098 ----- ----- 0.971 ----- 0.124 RESID 34 (I): 6.185 0.037 ----- 0.525 -1.200 1.450 RESID 35 (N): 5.449 0.140 ----- -0.422 0.408 0.280 RESID 36 (A): -1.531 -0.248 ----- -0.032 -1.121 0.195 RESID 37 (P): ----- -0.183 ----- 0.811 -0.093 ----- RESID 38 (K): 0.206 -0.373 ----- 1.157 0.205 -0.008 RESID 39 (D): -5.029 -0.128 ----- -1.185 -1.092 -0.287 RESID 40 (V): 8.192 -0.481 ----- 2.081 -3.474 0.564 RESID 41 (A): 7.678 -0.491 ----- 0.774 -1.259 0.653 RESID 42 (V): 7.022 0.017 ----- -1.156 0.897 0.049 RESID 43 (H): -4.592 0.688 ----- -1.431 5.284 0.344 RESID 44 (R): ----- -0.397 ----- 2.003 ----- ----- RESID 45 (E): 2.837 0.339 ----- 0.051 0.572 -1.161 RESID 46 (E): 0.363 0.062 ----- 0.198 -1.905 2.072 RESID 47 (I): 2.682 -0.172 ----- -0.508 -2.963 -0.449 RESID 48 (Y): -0.368 -0.286 ----- 0.123 0.736 -0.668 RESID 49 (Q): -1.090 -0.079 ----- 0.285 -0.320 0.818 RESID 50 (R): 3.363 -0.199 ----- 1.644 0.236 -0.466 RESID 51 (I): 1.045 -0.123 ----- 1.315 0.776 0.544 RESID 52 (Q): 2.819 -0.259 ----- 2.003 0.815 0.523 RESID 53 (A): -0.656 0.019 ----- 0.301 -0.513 0.535 RESID 54 (G): 0.807 ----- ----- 0.737 ----- 0.146 RESID 55 (L): 5.930 -0.454 ----- -0.186 0.127 0.256 RESID 56 (T): 1.530 0.116 ----- -2.589 1.047 -0.308 RESID 57 (A): 4.700 -0.057 ----- 0.296 -0.942 0.440 RESID 58 (P): ----- -0.047 ----- 1.102 -0.533 ----- DATA CS_STAT_INFO N RMS: 3.721 ppm Count: 54 Average Difference: -1.778 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 62 Average Difference: 0.005 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 55 Average Difference: -0.230 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 1.719 ppm Count: 50 Average Difference: 0.286 +/- 1.712 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 54 Average Difference: -0.277 +/- 0.595 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 127.012 -1.154 RESID 2 (L): HA 4.588 4.588 4.940 -0.352 RESID 2 (L): CA 54.177 54.177 54.502 -0.325 RESID 2 (L): CB 42.383 42.383 43.525 -1.142 RESID 2 (L): H 8.415 8.415 8.574 -0.159 RESID 3 (I): N 130.863 130.863 124.874 5.989 RESID 3 (I): HA 4.853 4.853 4.535 0.318 RESID 3 (I): CA 60.319 60.319 60.662 -0.343 RESID 3 (I): CB 38.051 38.051 39.806 -1.755 RESID 3 (I): H 10.198 10.198 8.296 1.902 RESID 4 (L): N 123.561 123.561 124.761 -1.200 RESID 4 (L): HA 4.543 4.543 4.682 -0.139 RESID 4 (L): CA 52.407 52.407 53.991 -1.584 RESID 4 (L): CB 46.350 46.350 44.822 1.528 RESID 4 (L): H 8.846 8.846 8.371 0.475 RESID 5 (T): N 123.256 123.256 117.911 5.345 RESID 5 (T): HA 5.469 5.469 4.752 0.717 RESID 5 (T): CA 60.415 60.415 61.708 -1.293 RESID 5 (T): CB 69.449 69.449 69.430 0.019 RESID 5 (T): H 9.094 9.094 8.294 0.800 RESID 6 (R): N 123.316 123.316 123.006 0.310 RESID 6 (R): HA 4.909 4.909 4.877 0.032 RESID 6 (R): CA 55.056 55.056 54.885 0.171 RESID 6 (R): CB 38.720 38.720 33.412 5.308 RESID 6 (R): H 9.161 9.161 8.482 0.679 RESID 7 (K): N 122.466 122.466 119.567 2.899 RESID 7 (K): HA 5.213 5.213 4.639 0.574 RESID 7 (K): CA 54.024 54.024 55.154 -1.130 RESID 7 (K): CB 33.909 33.909 34.893 -0.984 RESID 7 (K): H 9.295 9.295 8.646 0.649 RESID 8 (V): N 118.123 118.123 118.974 -0.851 RESID 8 (V): HA 3.278 3.278 4.073 -0.795 RESID 8 (V): CA 65.914 65.914 63.380 2.534 RESID 8 (V): CB 31.589 31.589 30.781 0.808 RESID 8 (V): H 7.576 7.576 8.411 -0.835 RESID 9 (G): N 116.005 116.005 115.327 0.678 RESID 9 (G): CA 44.582 44.582 44.806 -0.224 RESID 9 (G): H 9.255 9.255 9.140 0.115 RESID 10 (E): N 119.485 119.485 121.023 -1.538 RESID 10 (E): HA 4.882 4.882 4.640 0.242 RESID 10 (E): CA 55.692 55.692 55.639 0.053 RESID 10 (E): CB 32.583 32.583 31.197 1.386 RESID 10 (E): H 8.364 8.364 8.203 0.161 RESID 11 (S): N 112.365 112.365 113.264 -0.899 RESID 11 (S): HA 5.866 5.866 5.428 0.438 RESID 11 (S): CA 57.942 57.942 57.190 0.752 RESID 11 (S): CB 67.035 67.035 66.428 0.607 RESID 11 (S): H 8.620 8.620 8.366 0.254 RESID 12 (I): N 124.398 124.398 119.912 4.486 RESID 12 (I): HA 4.342 4.342 4.490 -0.148 RESID 12 (I): CA 59.899 59.899 60.094 -0.195 RESID 12 (I): CB 42.791 42.791 43.007 -0.216 RESID 12 (I): H 9.260 9.260 8.935 0.325 RESID 13 (N): N 126.218 126.218 120.456 5.762 RESID 13 (N): HA 5.024 5.024 5.054 -0.030 RESID 13 (N): CA 53.319 53.319 52.509 0.810 RESID 13 (N): CB 41.462 41.462 41.582 -0.120 RESID 13 (N): H 9.364 9.364 8.485 0.879 RESID 14 (I): N 123.971 123.971 120.983 2.988 RESID 14 (I): HA 4.456 4.456 4.450 0.006 RESID 14 (I): CA 60.571 60.571 60.742 -0.171 RESID 14 (I): CB 38.524 38.524 41.423 -2.899 RESID 14 (I): H 8.451 8.451 8.497 -0.046 RESID 15 (G): N 115.306 115.306 113.956 1.350 RESID 15 (G): CA 46.060 46.060 46.050 0.010 RESID 15 (G): H 9.075 9.075 8.582 0.493 RESID 16 (D): N 120.409 120.409 120.963 -0.554 RESID 16 (D): HA 4.909 4.909 4.702 0.207 RESID 16 (D): CA 55.357 55.357 54.080 1.277 RESID 16 (D): CB 42.270 42.270 41.314 0.956 RESID 16 (D): H 8.713 8.713 8.350 0.363 RESID 17 (D): N 115.565 115.565 119.978 -4.413 RESID 17 (D): HA 4.729 4.729 4.896 -0.167 RESID 17 (D): CA 54.123 54.123 54.655 -0.532 RESID 17 (D): CB 42.518 42.518 43.699 -1.181 RESID 17 (D): H 8.149 8.149 7.895 0.254 RESID 18 (I): N 118.660 118.660 119.572 -0.912 RESID 18 (I): HA 5.178 5.178 5.041 0.137 RESID 18 (I): CA 60.154 60.154 60.449 -0.295 RESID 18 (I): CB 39.612 39.612 42.384 -2.772 RESID 18 (I): H 7.181 7.181 7.683 -0.502 RESID 19 (T): N 122.893 122.893 120.931 1.962 RESID 19 (T): HA 5.104 5.104 5.016 0.088 RESID 19 (T): CA 60.949 60.949 61.654 -0.705 RESID 19 (T): CB 71.669 71.669 72.435 -0.766 RESID 19 (T): H 8.922 8.922 8.654 0.268 RESID 20 (I): N 123.852 123.852 121.963 1.889 RESID 20 (I): HA 4.841 4.841 4.882 -0.041 RESID 20 (I): CA 58.930 58.930 59.151 -0.221 RESID 20 (I): CB 40.300 40.300 42.012 -1.712 RESID 20 (I): H 8.930 8.930 9.167 -0.237 RESID 21 (T): N 123.855 123.855 119.565 4.290 RESID 21 (T): HA 4.821 4.821 4.991 -0.170 RESID 21 (T): CA 61.436 61.436 61.451 -0.015 RESID 21 (T): CB 71.939 71.939 72.460 -0.521 RESID 21 (T): H 9.372 9.372 9.015 0.357 RESID 22 (I): N 125.561 125.561 127.184 -1.623 RESID 22 (I): HA 4.092 4.092 4.585 -0.493 RESID 22 (I): CA 59.103 59.103 58.184 0.919 RESID 22 (I): CB 33.852 33.852 37.674 -3.822 RESID 22 (I): H 8.107 8.107 8.315 -0.208 RESID 23 (L): N 129.208 129.208 129.215 -0.007 RESID 23 (L): HA 4.267 4.267 4.174 0.093 RESID 23 (L): CA 55.490 55.490 56.058 -0.568 RESID 23 (L): CB 42.233 42.233 41.797 0.437 RESID 23 (L): H 8.910 8.910 8.221 0.689 RESID 24 (G): N 104.396 104.396 104.467 -0.071 RESID 24 (G): CA 45.968 45.968 44.711 1.257 RESID 24 (G): H 7.493 7.493 7.562 -0.069 RESID 25 (V): N 120.463 120.463 115.752 4.711 RESID 25 (V): HA 4.621 4.621 4.751 -0.130 RESID 25 (V): CA 61.523 61.523 58.688 2.835 RESID 25 (V): CB 35.733 35.733 35.193 0.540 RESID 25 (V): H 8.406 8.406 8.302 0.104 RESID 26 (S): N 121.835 121.835 117.501 4.334 RESID 26 (S): HA 4.612 4.612 4.664 -0.052 RESID 26 (S): CA 56.564 56.564 58.076 -1.512 RESID 26 (S): CB 63.858 63.858 63.398 0.460 RESID 26 (S): H 8.545 8.545 8.924 -0.379 RESID 27 (G): N 118.379 118.379 110.749 7.630 RESID 27 (G): CA 47.427 47.427 44.973 2.454 RESID 27 (G): H 8.714 8.714 8.350 0.364 RESID 28 (Q): N 124.776 124.776 122.243 2.533 RESID 28 (Q): HA 4.289 4.289 4.398 -0.109 RESID 28 (Q): CA 54.999 54.999 56.053 -1.054 RESID 28 (Q): CB 29.944 29.944 28.900 1.044 RESID 28 (Q): H 9.208 9.208 8.450 0.758 RESID 29 (Q): N 118.507 118.507 119.592 -1.085 RESID 29 (Q): HA 4.572 4.572 4.375 0.197 RESID 29 (Q): CB 31.386 31.386 29.788 1.598 RESID 29 (Q): H 8.423 8.423 8.003 0.420 RESID 30 (V): N 126.854 126.854 122.371 4.483 RESID 30 (V): HA 4.556 4.556 4.363 0.193 RESID 30 (V): CA 60.611 60.611 61.571 -0.960 RESID 30 (V): CB 34.293 34.293 34.846 -0.553 RESID 30 (V): H 9.304 9.304 8.497 0.807 RESID 31 (R): N 127.878 127.878 127.093 0.785 RESID 31 (R): HA 4.609 4.609 4.618 -0.009 RESID 31 (R): CA 55.568 55.568 54.624 0.944 RESID 31 (R): CB 31.531 31.531 30.386 1.145 RESID 31 (R): H 8.683 8.683 8.712 -0.029 RESID 32 (I): N 127.071 127.071 123.862 3.209 RESID 32 (I): CB 40.655 40.655 41.863 -1.208 RESID 32 (I): H 8.958 8.958 8.540 0.418 RESID 33 (G): N 112.801 112.801 113.681 -0.880 RESID 33 (G): CA 44.575 44.575 43.655 0.920 RESID 33 (G): H 9.114 9.114 8.940 0.174 RESID 34 (I): N 125.117 125.117 119.361 5.756 RESID 34 (I): HA 4.803 4.803 4.679 0.124 RESID 34 (I): CA 60.793 60.793 60.331 0.462 RESID 34 (I): CB 41.099 41.099 42.419 -1.320 RESID 34 (I): H 9.566 9.566 8.147 1.419 RESID 35 (N): N 129.274 129.274 123.778 5.496 RESID 35 (N): HA 5.079 5.079 4.950 0.129 RESID 35 (N): CA 52.186 52.186 52.521 -0.335 RESID 35 (N): CB 40.316 40.316 39.890 0.426 RESID 35 (N): H 8.908 8.908 8.832 0.076 RESID 36 (A): N 125.590 125.590 127.039 -1.449 RESID 36 (A): HA 5.062 5.062 5.269 -0.207 RESID 36 (A): CA 49.349 49.349 49.368 -0.019 RESID 36 (A): CB 19.901 19.901 20.997 -1.096 RESID 36 (A): H 8.241 8.241 8.033 0.208 RESID 37 (P): HA 4.405 4.405 4.516 -0.111 RESID 37 (P): CA 62.896 62.896 62.422 0.474 RESID 37 (P): CB 32.402 32.402 32.721 -0.319 RESID 38 (K): N 120.951 120.951 119.595 1.356 RESID 38 (K): HA 3.763 3.763 4.065 -0.302 RESID 38 (K): CA 58.832 58.832 57.741 1.091 RESID 38 (K): CB 31.928 31.928 32.129 -0.201 RESID 38 (K): H 8.549 8.549 8.441 0.108 RESID 39 (D): N 113.835 113.835 118.813 -4.978 RESID 39 (D): HA 4.346 4.346 4.546 -0.200 RESID 39 (D): CA 54.069 54.069 55.354 -1.285 RESID 39 (D): CB 39.874 39.874 40.978 -1.104 RESID 39 (D): H 8.126 8.126 8.178 -0.052 RESID 40 (V): N 122.591 122.591 114.229 8.362 RESID 40 (V): HA 3.962 3.962 4.475 -0.513 RESID 40 (V): CA 61.925 61.925 59.677 2.248 RESID 40 (V): CB 31.845 31.845 35.614 -3.769 RESID 40 (V): H 8.002 8.002 7.394 0.608 RESID 41 (A): N 133.626 133.626 125.562 8.064 RESID 41 (A): HA 4.438 4.438 4.737 -0.299 RESID 41 (A): CA 52.191 52.191 51.415 0.776 RESID 41 (A): CB 19.050 19.050 19.876 -0.826 RESID 41 (A): H 8.884 8.884 8.223 0.661 RESID 42 (V): N 124.906 124.906 118.871 6.035 RESID 42 (V): HA 4.402 4.402 4.425 -0.023 RESID 42 (V): CA 60.561 60.561 61.832 -1.271 RESID 42 (V): CB 33.611 33.611 32.629 0.982 RESID 42 (V): H 7.812 7.812 7.823 -0.011 RESID 43 (H): N 119.082 119.082 124.425 -5.343 RESID 43 (H): HA 5.459 5.459 4.859 0.600 RESID 43 (H): CA 53.943 53.943 55.223 -1.280 RESID 43 (H): CB 37.380 37.380 32.540 4.840 RESID 43 (H): H 8.652 8.652 8.316 0.336 RESID 44 (R): HA 3.949 3.949 4.502 -0.553 RESID 44 (R): CA 58.374 58.374 55.893 2.481 RESID 45 (E): N 126.045 126.045 120.991 5.054 RESID 45 (E): HA 4.344 4.344 3.932 0.412 RESID 45 (E): CA 59.920 59.920 59.783 0.136 RESID 45 (E): CB 30.080 30.080 29.447 0.633 RESID 45 (E): H 7.873 7.873 8.969 -1.096 RESID 46 (E): N 118.418 118.418 118.961 -0.543 RESID 46 (E): HA 4.248 4.248 4.143 0.105 RESID 46 (E): CA 58.767 58.767 59.100 -0.333 RESID 46 (E): CB 27.225 27.225 28.833 -1.608 RESID 46 (E): H 10.810 10.810 8.555 2.255 RESID 47 (I): N 122.170 122.170 119.204 2.966 RESID 47 (I): HA 3.816 3.816 3.850 -0.034 RESID 47 (I): CA 61.278 61.278 63.321 -2.043 RESID 47 (I): CB 35.483 35.483 38.039 -2.556 RESID 47 (I): H 7.221 7.221 7.529 -0.308 RESID 48 (Y): N 122.213 122.213 122.275 -0.062 RESID 48 (Y): HA 3.653 3.653 3.909 -0.256 RESID 48 (Y): CA 62.020 62.020 62.009 0.011 RESID 48 (Y): CB 39.050 39.050 38.264 0.786 RESID 48 (Y): H 8.115 8.115 8.376 -0.261 RESID 49 (Q): N 115.426 115.426 116.592 -1.166 RESID 49 (Q): HA 3.846 3.846 3.946 -0.100 RESID 49 (Q): CA 58.445 58.445 58.265 0.180 RESID 49 (Q): CB 28.192 28.192 28.516 -0.324 RESID 49 (Q): H 8.602 8.602 7.860 0.742 RESID 50 (R): N 120.058 120.058 116.348 3.710 RESID 50 (R): HA 3.990 3.990 4.204 -0.214 RESID 50 (R): CA 59.013 59.013 57.088 1.925 RESID 50 (R): CB 30.293 30.293 30.267 0.026 RESID 50 (R): H 7.171 7.171 7.546 -0.375 RESID 51 (I): N 120.766 120.766 119.166 1.600 RESID 51 (I): HA 3.629 3.629 3.800 -0.171 RESID 51 (I): CA 64.305 64.305 63.524 0.781 RESID 51 (I): CB 37.943 37.943 38.147 -0.204 RESID 51 (I): H 7.893 7.893 7.187 0.706 RESID 52 (Q): N 119.013 119.013 117.805 1.208 RESID 52 (Q): HA 3.822 3.822 4.094 -0.272 RESID 52 (Q): CA 57.428 57.428 55.907 1.520 RESID 52 (Q): CB 28.280 28.280 27.434 0.846 RESID 52 (Q): H 7.907 7.907 7.417 0.490 RESID 53 (A): N 120.605 120.605 120.953 -0.348 RESID 53 (A): HA 4.186 4.186 4.131 0.055 RESID 53 (A): CA 53.157 53.157 53.125 0.032 RESID 53 (A): CB 18.644 18.644 18.901 -0.257 RESID 53 (A): H 7.592 7.592 7.837 -0.245 RESID 54 (G): N 105.866 105.866 104.159 1.707 RESID 54 (G): CA 45.622 45.622 44.982 0.640 RESID 54 (G): H 7.720 7.720 7.810 -0.090 RESID 55 (L): N 120.773 120.773 115.899 4.874 RESID 55 (L): HA 4.326 4.326 4.752 -0.426 RESID 55 (L): CA 55.105 55.105 55.140 -0.035 RESID 55 (L): CB 42.247 42.247 43.235 -0.988 RESID 55 (L): H 7.697 7.697 7.541 0.156 RESID 56 (T): N 113.079 113.079 115.622 -2.543 RESID 56 (T): HA 4.253 4.253 3.807 0.446 RESID 56 (T): CA 61.320 61.320 63.411 -2.091 RESID 56 (T): CB 69.885 69.885 67.586 2.299 RESID 56 (T): H 7.743 7.743 8.233 -0.490 RESID 57 (A): N 127.233 127.233 121.531 5.702 RESID 57 (A): HA 4.503 4.503 4.600 -0.097 RESID 57 (A): CA 50.569 50.569 50.926 -0.357 RESID 57 (A): CB 18.294 18.294 19.555 -1.261 RESID 57 (A): H 8.072 8.072 8.018 0.054 RESID 58 (P): HA 4.314 4.314 4.353 -0.039 RESID 58 (P): CA 63.364 63.364 62.883 0.480 RESID 58 (P): CB 31.856 31.856 32.480 -0.624 N HA C CA CB H RESID 3 (I): 5.989 0.318 ----- -0.343 -1.755 1.902 RESID 4 (L): -1.200 -0.139 ----- -1.584 1.528 0.475 RESID 5 (T): 5.345 0.717 ----- -1.293 0.019 0.800 RESID 6 (R): 0.310 0.032 ----- 0.171 5.308 0.679 RESID 7 (K): 2.899 0.574 ----- -1.130 -0.984 0.649 RESID 8 (V): -0.851 -0.795 ----- 2.534 0.808 -0.835 RESID 9 (G): 0.678 ----- ----- -0.224 ----- 0.115 RESID 10 (E): -1.538 0.242 ----- 0.053 1.386 0.161 RESID 11 (S): -0.899 0.438 ----- 0.752 0.607 0.254 RESID 12 (I): 4.486 -0.148 ----- -0.195 -0.216 0.325 RESID 13 (N): 5.762 -0.030 ----- 0.810 -0.120 0.879 RESID 14 (I): 2.988 0.006 ----- -0.171 -2.899 -0.046 RESID 15 (G): 1.350 ----- ----- 0.010 ----- 0.493 RESID 16 (D): -0.554 0.207 ----- 1.277 0.956 0.363 RESID 17 (D): -4.413 -0.167 ----- -0.532 -1.181 0.254 RESID 18 (I): -0.912 0.137 ----- -0.295 -2.772 -0.502 RESID 19 (T): 1.962 0.088 ----- -0.705 -0.766 0.268 RESID 20 (I): 1.889 -0.041 ----- -0.221 -1.712 -0.237 RESID 21 (T): 4.290 -0.170 ----- -0.015 -0.521 0.357 RESID 22 (I): -1.623 -0.493 ----- 0.919 -3.822 -0.208 RESID 23 (L): -0.007 0.093 ----- -0.568 0.437 0.689 RESID 24 (G): -0.071 ----- ----- 1.257 ----- -0.069 RESID 25 (V): 4.711 -0.130 ----- 2.835 0.540 0.104 RESID 26 (S): 4.334 -0.052 ----- -1.512 0.460 -0.379 RESID 27 (G): 7.630 ----- ----- 2.454 ----- 0.364 RESID 28 (Q): 2.533 -0.109 ----- -1.054 1.044 0.758 RESID 29 (Q): -1.085 0.197 ----- ----- 1.598 0.420 RESID 30 (V): 4.483 0.193 ----- -0.960 -0.553 0.807 RESID 31 (R): 0.785 -0.009 ----- 0.944 1.145 -0.029 RESID 32 (I): 3.209 ----- ----- ----- -1.208 0.418 RESID 33 (G): -0.880 ----- ----- 0.920 ----- 0.174 RESID 34 (I): 5.756 0.124 ----- 0.462 -1.320 1.419 RESID 35 (N): 5.496 0.129 ----- -0.335 0.426 0.076 RESID 36 (A): -1.449 -0.207 ----- -0.019 -1.096 0.208 RESID 37 (P): ----- -0.111 ----- 0.474 -0.319 ----- RESID 38 (K): 1.356 -0.302 ----- 1.091 -0.201 0.108 RESID 39 (D): -4.978 -0.200 ----- -1.285 -1.104 -0.052 RESID 40 (V): 8.362 -0.513 ----- 2.248 -3.769 0.608 RESID 41 (A): 8.064 -0.299 ----- 0.776 -0.826 0.661 RESID 42 (V): 6.035 -0.023 ----- -1.271 0.982 -0.011 RESID 43 (H): -5.343 0.600 ----- -1.280 4.840 0.336 RESID 44 (R): ----- -0.553 ----- 2.481 ----- ----- RESID 45 (E): 5.054 0.412 ----- 0.136 0.633 -1.096 RESID 46 (E): -0.543 0.105 ----- -0.333 -1.608 2.255 RESID 47 (I): 2.966 -0.034 ----- -2.043 -2.556 -0.308 RESID 48 (Y): -0.062 -0.256 ----- 0.011 0.786 -0.261 RESID 49 (Q): -1.166 -0.100 ----- 0.180 -0.324 0.742 RESID 50 (R): 3.710 -0.214 ----- 1.925 0.026 -0.375 RESID 51 (I): 1.600 -0.171 ----- 0.781 -0.204 0.706 RESID 52 (Q): 1.208 -0.272 ----- 1.520 0.846 0.490 RESID 53 (A): -0.348 0.055 ----- 0.032 -0.257 -0.245 RESID 54 (G): 1.707 ----- ----- 0.640 ----- -0.090 RESID 55 (L): 4.874 -0.426 ----- -0.035 -0.988 0.156 RESID 56 (T): -2.543 0.446 ----- -2.091 2.299 -0.490 RESID 57 (A): 5.702 -0.097 ----- -0.357 -1.261 0.054 RESID 58 (P): ----- -0.039 ----- 0.480 -0.624 ----- DATA CS_STAT_INFO N RMS: 3.710 ppm Count: 54 Average Difference: -1.776 +/- 3.288 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 62 Average Difference: -0.006 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 55 Average Difference: -0.145 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.710 ppm Count: 50 Average Difference: 0.189 +/- 1.716 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 54 Average Difference: -0.262 +/- 0.582 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 126.128 -0.270 RESID 2 (L): HA 4.588 4.588 4.821 -0.233 RESID 2 (L): CA 54.177 54.177 55.134 -0.957 RESID 2 (L): CB 42.383 42.383 42.903 -0.520 RESID 2 (L): H 8.415 8.415 8.465 -0.050 RESID 3 (I): N 130.863 130.863 123.804 7.059 RESID 3 (I): HA 4.853 4.853 4.442 0.411 RESID 3 (I): CA 60.319 60.319 60.897 -0.578 RESID 3 (I): CB 38.051 38.051 39.238 -1.187 RESID 3 (I): H 10.198 10.198 8.293 1.905 RESID 4 (L): N 123.561 123.561 125.910 -2.349 RESID 4 (L): HA 4.543 4.543 4.651 -0.108 RESID 4 (L): CA 52.407 52.407 53.879 -1.472 RESID 4 (L): CB 46.350 46.350 45.001 1.349 RESID 4 (L): H 8.846 8.846 8.197 0.649 RESID 5 (T): N 123.256 123.256 117.333 5.923 RESID 5 (T): HA 5.469 5.469 4.737 0.732 RESID 5 (T): CA 60.415 60.415 61.558 -1.143 RESID 5 (T): CB 69.449 69.449 69.746 -0.297 RESID 5 (T): H 9.094 9.094 8.331 0.763 RESID 6 (R): N 123.316 123.316 123.335 -0.019 RESID 6 (R): HA 4.909 4.909 4.784 0.125 RESID 6 (R): CA 55.056 55.056 54.923 0.133 RESID 6 (R): CB 38.720 38.720 33.193 5.527 RESID 6 (R): H 9.161 9.161 8.541 0.620 RESID 7 (K): N 122.466 122.466 120.812 1.654 RESID 7 (K): HA 5.213 5.213 4.598 0.615 RESID 7 (K): CA 54.024 54.024 55.113 -1.089 RESID 7 (K): CB 33.909 33.909 35.672 -1.763 RESID 7 (K): H 9.295 9.295 8.743 0.552 RESID 8 (V): N 118.123 118.123 120.747 -2.624 RESID 8 (V): HA 3.278 3.278 3.741 -0.463 RESID 8 (V): CA 65.914 65.914 63.629 2.285 RESID 8 (V): CB 31.589 31.589 30.730 0.859 RESID 8 (V): H 7.576 7.576 8.466 -0.890 RESID 9 (G): N 116.005 116.005 115.409 0.596 RESID 9 (G): CA 44.582 44.582 44.768 -0.186 RESID 9 (G): H 9.255 9.255 9.056 0.199 RESID 10 (E): N 119.485 119.485 121.458 -1.973 RESID 10 (E): HA 4.882 4.882 4.533 0.349 RESID 10 (E): CA 55.692 55.692 56.394 -0.702 RESID 10 (E): CB 32.583 32.583 30.919 1.664 RESID 10 (E): H 8.364 8.364 8.092 0.272 RESID 11 (S): N 112.365 112.365 113.443 -1.078 RESID 11 (S): HA 5.866 5.866 5.444 0.422 RESID 11 (S): CA 57.942 57.942 56.887 1.055 RESID 11 (S): CB 67.035 67.035 66.655 0.380 RESID 11 (S): H 8.620 8.620 8.386 0.234 RESID 12 (I): N 124.398 124.398 120.915 3.483 RESID 12 (I): HA 4.342 4.342 4.407 -0.065 RESID 12 (I): CA 59.899 59.899 59.655 0.244 RESID 12 (I): CB 42.791 42.791 42.581 0.210 RESID 12 (I): H 9.260 9.260 8.966 0.294 RESID 13 (N): N 126.218 126.218 121.148 5.070 RESID 13 (N): HA 5.024 5.024 5.137 -0.113 RESID 13 (N): CA 53.319 53.319 52.434 0.885 RESID 13 (N): CB 41.462 41.462 41.338 0.124 RESID 13 (N): H 9.364 9.364 8.515 0.849 RESID 14 (I): N 123.971 123.971 122.254 1.717 RESID 14 (I): HA 4.456 4.456 4.430 0.026 RESID 14 (I): CA 60.571 60.571 60.696 -0.125 RESID 14 (I): CB 38.524 38.524 41.045 -2.521 RESID 14 (I): H 8.451 8.451 8.488 -0.037 RESID 15 (G): N 115.306 115.306 114.426 0.880 RESID 15 (G): CA 46.060 46.060 46.032 0.028 RESID 15 (G): H 9.075 9.075 8.574 0.501 RESID 16 (D): N 120.409 120.409 120.978 -0.569 RESID 16 (D): HA 4.909 4.909 4.701 0.208 RESID 16 (D): CA 55.357 55.357 54.073 1.284 RESID 16 (D): CB 42.270 42.270 41.319 0.951 RESID 16 (D): H 8.713 8.713 8.341 0.372 RESID 17 (D): N 115.565 115.565 120.016 -4.451 RESID 17 (D): HA 4.729 4.729 4.898 -0.169 RESID 17 (D): CA 54.123 54.123 54.643 -0.520 RESID 17 (D): CB 42.518 42.518 43.694 -1.176 RESID 17 (D): H 8.149 8.149 7.861 0.288 RESID 18 (I): N 118.660 118.660 119.515 -0.855 RESID 18 (I): HA 5.178 5.178 5.103 0.075 RESID 18 (I): CA 60.154 60.154 60.391 -0.237 RESID 18 (I): CB 39.612 39.612 42.433 -2.821 RESID 18 (I): H 7.181 7.181 7.663 -0.482 RESID 19 (T): N 122.893 122.893 120.806 2.087 RESID 19 (T): HA 5.104 5.104 5.133 -0.029 RESID 19 (T): CA 60.949 60.949 61.651 -0.702 RESID 19 (T): CB 71.669 71.669 72.400 -0.731 RESID 19 (T): H 8.922 8.922 8.362 0.560 RESID 20 (I): N 123.852 123.852 122.394 1.458 RESID 20 (I): HA 4.841 4.841 5.009 -0.168 RESID 20 (I): CA 58.930 58.930 58.976 -0.046 RESID 20 (I): CB 40.300 40.300 41.834 -1.534 RESID 20 (I): H 8.930 8.930 9.086 -0.156 RESID 21 (T): N 123.855 123.855 119.859 3.996 RESID 21 (T): HA 4.821 4.821 4.958 -0.138 RESID 21 (T): CA 61.436 61.436 61.633 -0.197 RESID 21 (T): CB 71.939 71.939 72.154 -0.215 RESID 21 (T): H 9.372 9.372 8.817 0.555 RESID 22 (I): N 125.561 125.561 128.362 -2.801 RESID 22 (I): HA 4.092 4.092 4.391 -0.299 RESID 22 (I): CA 59.103 59.103 58.896 0.207 RESID 22 (I): CB 33.852 33.852 37.764 -3.912 RESID 22 (I): H 8.107 8.107 8.420 -0.313 RESID 23 (L): N 129.208 129.208 129.712 -0.504 RESID 23 (L): HA 4.267 4.267 4.218 0.049 RESID 23 (L): CA 55.490 55.490 55.693 -0.203 RESID 23 (L): CB 42.233 42.233 41.827 0.406 RESID 23 (L): H 8.910 8.910 8.220 0.690 RESID 24 (G): N 104.396 104.396 104.997 -0.601 RESID 24 (G): CA 45.968 45.968 44.824 1.144 RESID 24 (G): H 7.493 7.493 7.587 -0.094 RESID 25 (V): N 120.463 120.463 116.208 4.255 RESID 25 (V): HA 4.621 4.621 4.966 -0.345 RESID 25 (V): CA 61.523 61.523 58.377 3.146 RESID 25 (V): CB 35.733 35.733 35.511 0.222 RESID 25 (V): H 8.406 8.406 8.147 0.259 RESID 26 (S): N 121.835 121.835 117.860 3.975 RESID 26 (S): HA 4.612 4.612 4.651 -0.039 RESID 26 (S): CA 56.564 56.564 58.084 -1.520 RESID 26 (S): CB 63.858 63.858 63.330 0.528 RESID 26 (S): H 8.545 8.545 8.576 -0.031 RESID 27 (G): N 118.379 118.379 111.488 6.891 RESID 27 (G): CA 47.427 47.427 45.167 2.260 RESID 27 (G): H 8.714 8.714 8.441 0.273 RESID 28 (Q): N 124.776 124.776 123.636 1.140 RESID 28 (Q): HA 4.289 4.289 4.429 -0.140 RESID 28 (Q): CA 54.999 54.999 55.781 -0.782 RESID 28 (Q): CB 29.944 29.944 29.114 0.830 RESID 28 (Q): H 9.208 9.208 8.536 0.672 RESID 29 (Q): N 118.507 118.507 119.565 -1.058 RESID 29 (Q): HA 4.572 4.572 4.340 0.232 RESID 29 (Q): CB 31.386 31.386 29.821 1.565 RESID 29 (Q): H 8.423 8.423 8.067 0.356 RESID 30 (V): N 126.854 126.854 119.150 7.704 RESID 30 (V): HA 4.556 4.556 4.261 0.295 RESID 30 (V): CA 60.611 60.611 61.582 -0.971 RESID 30 (V): CB 34.293 34.293 35.167 -0.874 RESID 30 (V): H 9.304 9.304 8.289 1.015 RESID 31 (R): N 127.878 127.878 125.968 1.910 RESID 31 (R): HA 4.609 4.609 4.836 -0.227 RESID 31 (R): CA 55.568 55.568 54.792 0.776 RESID 31 (R): CB 31.531 31.531 32.929 -1.398 RESID 31 (R): H 8.683 8.683 9.053 -0.370 RESID 32 (I): N 127.071 127.071 123.285 3.786 RESID 32 (I): CB 40.655 40.655 42.373 -1.718 RESID 32 (I): H 8.958 8.958 8.539 0.419 RESID 33 (G): N 112.801 112.801 112.051 0.750 RESID 33 (G): CA 44.575 44.575 43.730 0.845 RESID 33 (G): H 9.114 9.114 8.965 0.149 RESID 34 (I): N 125.117 125.117 119.316 5.801 RESID 34 (I): HA 4.803 4.803 4.792 0.011 RESID 34 (I): CA 60.793 60.793 60.227 0.566 RESID 34 (I): CB 41.099 41.099 42.463 -1.364 RESID 34 (I): H 9.566 9.566 8.136 1.430 RESID 35 (N): N 129.274 129.274 123.782 5.492 RESID 35 (N): HA 5.079 5.079 4.952 0.127 RESID 35 (N): CA 52.186 52.186 52.441 -0.255 RESID 35 (N): CB 40.316 40.316 39.822 0.494 RESID 35 (N): H 8.908 8.908 8.724 0.184 RESID 36 (A): N 125.590 125.590 127.244 -1.654 RESID 36 (A): HA 5.062 5.062 5.272 -0.210 RESID 36 (A): CA 49.349 49.349 49.389 -0.040 RESID 36 (A): CB 19.901 19.901 20.961 -1.060 RESID 36 (A): H 8.241 8.241 8.038 0.203 RESID 37 (P): HA 4.405 4.405 4.513 -0.108 RESID 37 (P): CA 62.896 62.896 62.061 0.835 RESID 37 (P): CB 32.402 32.402 32.658 -0.257 RESID 38 (K): N 120.951 120.951 120.928 0.023 RESID 38 (K): HA 3.763 3.763 4.052 -0.289 RESID 38 (K): CA 58.832 58.832 57.574 1.258 RESID 38 (K): CB 31.928 31.928 31.595 0.333 RESID 38 (K): H 8.549 8.549 8.451 0.098 RESID 39 (D): N 113.835 113.835 118.516 -4.681 RESID 39 (D): HA 4.346 4.346 4.488 -0.142 RESID 39 (D): CA 54.069 54.069 54.952 -0.883 RESID 39 (D): CB 39.874 39.874 41.154 -1.280 RESID 39 (D): H 8.126 8.126 8.186 -0.060 RESID 40 (V): N 122.591 122.591 114.572 8.019 RESID 40 (V): HA 3.962 3.962 4.488 -0.526 RESID 40 (V): CA 61.925 61.925 59.653 2.272 RESID 40 (V): CB 31.845 31.845 35.478 -3.633 RESID 40 (V): H 8.002 8.002 7.548 0.454 RESID 41 (A): N 133.626 133.626 125.337 8.289 RESID 41 (A): HA 4.438 4.438 4.943 -0.505 RESID 41 (A): CA 52.191 52.191 51.296 0.895 RESID 41 (A): CB 19.050 19.050 19.834 -0.784 RESID 41 (A): H 8.884 8.884 8.280 0.604 RESID 42 (V): N 124.906 124.906 117.809 7.097 RESID 42 (V): HA 4.402 4.402 4.444 -0.042 RESID 42 (V): CA 60.561 60.561 61.556 -0.994 RESID 42 (V): CB 33.611 33.611 33.089 0.522 RESID 42 (V): H 7.812 7.812 7.758 0.054 RESID 43 (H): N 119.082 119.082 123.870 -4.788 RESID 43 (H): HA 5.459 5.459 4.826 0.633 RESID 43 (H): CA 53.943 53.943 55.194 -1.251 RESID 43 (H): CB 37.380 37.380 32.388 4.992 RESID 43 (H): H 8.652 8.652 8.409 0.243 RESID 44 (R): HA 3.949 3.949 4.532 -0.583 RESID 44 (R): CA 58.374 58.374 55.596 2.778 RESID 45 (E): N 126.045 126.045 121.726 4.319 RESID 45 (E): HA 4.344 4.344 4.012 0.332 RESID 45 (E): CA 59.920 59.920 60.059 -0.139 RESID 45 (E): CB 30.080 30.080 29.354 0.727 RESID 45 (E): H 7.873 7.873 8.987 -1.114 RESID 46 (E): N 118.418 118.418 116.983 1.435 RESID 46 (E): HA 4.248 4.248 4.111 0.137 RESID 46 (E): CA 58.767 58.767 58.975 -0.208 RESID 46 (E): CB 27.225 27.225 29.270 -2.045 RESID 46 (E): H 10.810 10.810 8.541 2.269 RESID 47 (I): N 122.170 122.170 117.050 5.120 RESID 47 (I): HA 3.816 3.816 3.933 -0.117 RESID 47 (I): CA 61.278 61.278 62.376 -1.098 RESID 47 (I): CB 35.483 35.483 38.528 -3.045 RESID 47 (I): H 7.221 7.221 7.615 -0.394 RESID 48 (Y): N 122.213 122.213 122.669 -0.456 RESID 48 (Y): HA 3.653 3.653 3.929 -0.276 RESID 48 (Y): CA 62.020 62.020 61.977 0.042 RESID 48 (Y): CB 39.050 39.050 38.384 0.666 RESID 48 (Y): H 8.115 8.115 8.718 -0.603 RESID 49 (Q): N 115.426 115.426 117.699 -2.273 RESID 49 (Q): HA 3.846 3.846 4.033 -0.187 RESID 49 (Q): CA 58.445 58.445 58.328 0.117 RESID 49 (Q): CB 28.192 28.192 28.497 -0.305 RESID 49 (Q): H 8.602 8.602 8.066 0.536 RESID 50 (R): N 120.058 120.058 118.914 1.144 RESID 50 (R): HA 3.990 3.990 4.134 -0.144 RESID 50 (R): CA 59.013 59.013 58.538 0.475 RESID 50 (R): CB 30.293 30.293 30.066 0.227 RESID 50 (R): H 7.171 7.171 7.852 -0.681 RESID 51 (I): N 120.766 120.766 121.048 -0.282 RESID 51 (I): HA 3.629 3.629 3.660 -0.031 RESID 51 (I): CA 64.305 64.305 63.885 0.420 RESID 51 (I): CB 37.943 37.943 36.353 1.590 RESID 51 (I): H 7.893 7.893 6.982 0.911 RESID 52 (Q): N 119.013 119.013 115.083 3.930 RESID 52 (Q): HA 3.822 3.822 4.145 -0.323 RESID 52 (Q): CA 57.428 57.428 55.283 2.145 RESID 52 (Q): CB 28.280 28.280 27.237 1.043 RESID 52 (Q): H 7.907 7.907 7.530 0.377 RESID 53 (A): N 120.605 120.605 120.640 -0.035 RESID 53 (A): HA 4.186 4.186 4.326 -0.140 RESID 53 (A): CA 53.157 53.157 52.560 0.597 RESID 53 (A): CB 18.644 18.644 19.702 -1.058 RESID 53 (A): H 7.592 7.592 7.317 0.275 RESID 54 (G): N 105.866 105.866 105.392 0.474 RESID 54 (G): CA 45.622 45.622 44.953 0.669 RESID 54 (G): H 7.720 7.720 7.425 0.295 RESID 55 (L): N 120.773 120.773 117.682 3.091 RESID 55 (L): HA 4.326 4.326 4.716 -0.390 RESID 55 (L): CA 55.105 55.105 55.156 -0.051 RESID 55 (L): CB 42.247 42.247 42.978 -0.731 RESID 55 (L): H 7.697 7.697 8.192 -0.495 RESID 56 (T): N 113.079 113.079 113.056 0.023 RESID 56 (T): HA 4.253 4.253 4.153 0.100 RESID 56 (T): CA 61.320 61.320 63.475 -2.155 RESID 56 (T): CB 69.885 69.885 68.903 0.982 RESID 56 (T): H 7.743 7.743 7.910 -0.167 RESID 57 (A): N 127.233 127.233 122.713 4.520 RESID 57 (A): HA 4.503 4.503 4.558 -0.055 RESID 57 (A): CA 50.569 50.569 50.390 0.179 RESID 57 (A): CB 18.294 18.294 19.100 -0.806 RESID 57 (A): H 8.072 8.072 7.665 0.407 RESID 58 (P): HA 4.314 4.314 4.429 -0.115 RESID 58 (P): CA 63.364 63.364 62.296 1.068 RESID 58 (P): CB 31.856 31.856 32.393 -0.537 N HA C CA CB H RESID 3 (I): 7.059 0.411 ----- -0.578 -1.187 1.905 RESID 4 (L): -2.349 -0.108 ----- -1.472 1.349 0.649 RESID 5 (T): 5.923 0.732 ----- -1.143 -0.297 0.763 RESID 6 (R): -0.019 0.125 ----- 0.133 5.527 0.620 RESID 7 (K): 1.654 0.615 ----- -1.089 -1.763 0.552 RESID 8 (V): -2.624 -0.463 ----- 2.285 0.859 -0.890 RESID 9 (G): 0.596 ----- ----- -0.186 ----- 0.199 RESID 10 (E): -1.973 0.349 ----- -0.702 1.664 0.272 RESID 11 (S): -1.078 0.422 ----- 1.055 0.380 0.234 RESID 12 (I): 3.483 -0.065 ----- 0.244 0.210 0.294 RESID 13 (N): 5.070 -0.113 ----- 0.885 0.124 0.849 RESID 14 (I): 1.717 0.026 ----- -0.125 -2.521 -0.037 RESID 15 (G): 0.880 ----- ----- 0.028 ----- 0.501 RESID 16 (D): -0.569 0.208 ----- 1.284 0.951 0.372 RESID 17 (D): -4.451 -0.169 ----- -0.520 -1.176 0.288 RESID 18 (I): -0.855 0.075 ----- -0.237 -2.821 -0.482 RESID 19 (T): 2.087 -0.029 ----- -0.702 -0.731 0.560 RESID 20 (I): 1.458 -0.168 ----- -0.046 -1.534 -0.156 RESID 21 (T): 3.996 -0.138 ----- -0.197 -0.215 0.555 RESID 22 (I): -2.801 -0.299 ----- 0.207 -3.912 -0.313 RESID 23 (L): -0.504 0.049 ----- -0.203 0.406 0.690 RESID 24 (G): -0.601 ----- ----- 1.144 ----- -0.094 RESID 25 (V): 4.255 -0.345 ----- 3.146 0.222 0.259 RESID 26 (S): 3.975 -0.039 ----- -1.520 0.528 -0.031 RESID 27 (G): 6.891 ----- ----- 2.260 ----- 0.273 RESID 28 (Q): 1.140 -0.140 ----- -0.782 0.830 0.672 RESID 29 (Q): -1.058 0.232 ----- ----- 1.565 0.356 RESID 30 (V): 7.704 0.295 ----- -0.971 -0.874 1.015 RESID 31 (R): 1.910 -0.227 ----- 0.776 -1.398 -0.370 RESID 32 (I): 3.786 ----- ----- ----- -1.718 0.419 RESID 33 (G): 0.750 ----- ----- 0.845 ----- 0.149 RESID 34 (I): 5.801 0.011 ----- 0.566 -1.364 1.430 RESID 35 (N): 5.492 0.127 ----- -0.255 0.494 0.184 RESID 36 (A): -1.654 -0.210 ----- -0.040 -1.060 0.203 RESID 37 (P): ----- -0.108 ----- 0.835 -0.257 ----- RESID 38 (K): 0.023 -0.289 ----- 1.258 0.333 0.098 RESID 39 (D): -4.681 -0.142 ----- -0.883 -1.280 -0.060 RESID 40 (V): 8.019 -0.526 ----- 2.272 -3.633 0.454 RESID 41 (A): 8.289 -0.505 ----- 0.895 -0.784 0.604 RESID 42 (V): 7.097 -0.042 ----- -0.994 0.522 0.054 RESID 43 (H): -4.788 0.633 ----- -1.251 4.992 0.243 RESID 44 (R): ----- -0.583 ----- 2.778 ----- ----- RESID 45 (E): 4.319 0.332 ----- -0.139 0.727 -1.114 RESID 46 (E): 1.435 0.137 ----- -0.208 -2.045 2.269 RESID 47 (I): 5.120 -0.117 ----- -1.098 -3.045 -0.394 RESID 48 (Y): -0.456 -0.276 ----- 0.042 0.666 -0.603 RESID 49 (Q): -2.273 -0.187 ----- 0.117 -0.305 0.536 RESID 50 (R): 1.144 -0.144 ----- 0.475 0.227 -0.681 RESID 51 (I): -0.282 -0.031 ----- 0.420 1.590 0.911 RESID 52 (Q): 3.930 -0.323 ----- 2.145 1.043 0.377 RESID 53 (A): -0.035 -0.140 ----- 0.597 -1.058 0.275 RESID 54 (G): 0.474 ----- ----- 0.669 ----- 0.295 RESID 55 (L): 3.091 -0.390 ----- -0.051 -0.731 -0.495 RESID 56 (T): 0.023 0.100 ----- -2.155 0.982 -0.167 RESID 57 (A): 4.520 -0.055 ----- 0.179 -0.806 0.407 RESID 58 (P): ----- -0.115 ----- 1.068 -0.537 ----- DATA CS_STAT_INFO N RMS: 3.738 ppm Count: 54 Average Difference: -1.663 +/- 3.380 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 62 Average Difference: 0.003 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 55 Average Difference: -0.184 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.737 ppm Count: 50 Average Difference: 0.228 +/- 1.740 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 54 Average Difference: -0.275 +/- 0.599 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 126.096 -0.238 RESID 2 (L): HA 4.588 4.588 4.821 -0.233 RESID 2 (L): CA 54.177 54.177 55.099 -0.922 RESID 2 (L): CB 42.383 42.383 42.974 -0.591 RESID 2 (L): H 8.415 8.415 8.472 -0.057 RESID 3 (I): N 130.863 130.863 124.059 6.804 RESID 3 (I): HA 4.853 4.853 4.415 0.438 RESID 3 (I): CA 60.319 60.319 60.999 -0.680 RESID 3 (I): CB 38.051 38.051 39.091 -1.040 RESID 3 (I): H 10.198 10.198 8.306 1.892 RESID 4 (L): N 123.561 123.561 126.583 -3.022 RESID 4 (L): HA 4.543 4.543 4.697 -0.154 RESID 4 (L): CA 52.407 52.407 54.050 -1.643 RESID 4 (L): CB 46.350 46.350 44.957 1.393 RESID 4 (L): H 8.846 8.846 8.304 0.542 RESID 5 (T): N 123.256 123.256 116.934 6.322 RESID 5 (T): HA 5.469 5.469 4.690 0.779 RESID 5 (T): CA 60.415 60.415 61.378 -0.963 RESID 5 (T): CB 69.449 69.449 69.693 -0.244 RESID 5 (T): H 9.094 9.094 8.330 0.764 RESID 6 (R): N 123.316 123.316 122.264 1.052 RESID 6 (R): HA 4.909 4.909 5.065 -0.156 RESID 6 (R): CA 55.056 55.056 54.504 0.552 RESID 6 (R): CB 38.720 38.720 33.242 5.478 RESID 6 (R): H 9.161 9.161 8.409 0.752 RESID 7 (K): N 122.466 122.466 120.607 1.859 RESID 7 (K): HA 5.213 5.213 4.567 0.646 RESID 7 (K): CA 54.024 54.024 55.232 -1.208 RESID 7 (K): CB 33.909 33.909 35.582 -1.673 RESID 7 (K): H 9.295 9.295 8.636 0.659 RESID 8 (V): N 118.123 118.123 120.392 -2.269 RESID 8 (V): HA 3.278 3.278 3.997 -0.719 RESID 8 (V): CA 65.914 65.914 63.275 2.639 RESID 8 (V): CB 31.589 31.589 30.950 0.639 RESID 8 (V): H 7.576 7.576 8.366 -0.790 RESID 9 (G): N 116.005 116.005 114.984 1.021 RESID 9 (G): CA 44.582 44.582 44.826 -0.244 RESID 9 (G): H 9.255 9.255 9.104 0.151 RESID 10 (E): N 119.485 119.485 119.900 -0.415 RESID 10 (E): HA 4.882 4.882 4.788 0.094 RESID 10 (E): CA 55.692 55.692 54.404 1.288 RESID 10 (E): CB 32.583 32.583 32.781 -0.198 RESID 10 (E): H 8.364 8.364 7.949 0.415 RESID 11 (S): N 112.365 112.365 113.184 -0.819 RESID 11 (S): HA 5.866 5.866 5.336 0.530 RESID 11 (S): CA 57.942 57.942 57.188 0.754 RESID 11 (S): CB 67.035 67.035 66.117 0.918 RESID 11 (S): H 8.620 8.620 8.368 0.252 RESID 12 (I): N 124.398 124.398 120.383 4.015 RESID 12 (I): HA 4.342 4.342 4.504 -0.162 RESID 12 (I): CA 59.899 59.899 59.331 0.568 RESID 12 (I): CB 42.791 42.791 42.420 0.371 RESID 12 (I): H 9.260 9.260 8.940 0.320 RESID 13 (N): N 126.218 126.218 120.964 5.254 RESID 13 (N): HA 5.024 5.024 5.114 -0.090 RESID 13 (N): CA 53.319 53.319 52.453 0.866 RESID 13 (N): CB 41.462 41.462 41.753 -0.291 RESID 13 (N): H 9.364 9.364 8.507 0.857 RESID 14 (I): N 123.971 123.971 121.467 2.504 RESID 14 (I): HA 4.456 4.456 4.444 0.012 RESID 14 (I): CA 60.571 60.571 60.706 -0.136 RESID 14 (I): CB 38.524 38.524 41.331 -2.807 RESID 14 (I): H 8.451 8.451 8.549 -0.098 RESID 15 (G): N 115.306 115.306 114.051 1.255 RESID 15 (G): CA 46.060 46.060 46.094 -0.034 RESID 15 (G): H 9.075 9.075 8.583 0.492 RESID 16 (D): N 120.409 120.409 120.967 -0.558 RESID 16 (D): HA 4.909 4.909 4.702 0.207 RESID 16 (D): CA 55.357 55.357 54.077 1.280 RESID 16 (D): CB 42.270 42.270 41.325 0.945 RESID 16 (D): H 8.713 8.713 8.344 0.369 RESID 17 (D): N 115.565 115.565 119.986 -4.421 RESID 17 (D): HA 4.729 4.729 4.897 -0.168 RESID 17 (D): CA 54.123 54.123 54.651 -0.528 RESID 17 (D): CB 42.518 42.518 43.710 -1.192 RESID 17 (D): H 8.149 8.149 7.860 0.289 RESID 18 (I): N 118.660 118.660 119.759 -1.099 RESID 18 (I): HA 5.178 5.178 5.082 0.096 RESID 18 (I): CA 60.154 60.154 60.139 0.015 RESID 18 (I): CB 39.612 39.612 42.361 -2.749 RESID 18 (I): H 7.181 7.181 7.768 -0.587 RESID 19 (T): N 122.893 122.893 120.711 2.182 RESID 19 (T): HA 5.104 5.104 5.075 0.029 RESID 19 (T): CA 60.949 60.949 61.416 -0.467 RESID 19 (T): CB 71.669 71.669 72.456 -0.787 RESID 19 (T): H 8.922 8.922 8.549 0.373 RESID 20 (I): N 123.852 123.852 121.835 2.017 RESID 20 (I): HA 4.841 4.841 4.888 -0.047 RESID 20 (I): CA 58.930 58.930 59.039 -0.109 RESID 20 (I): CB 40.300 40.300 41.788 -1.488 RESID 20 (I): H 8.930 8.930 9.129 -0.199 RESID 21 (T): N 123.855 123.855 119.911 3.944 RESID 21 (T): HA 4.821 4.821 4.943 -0.122 RESID 21 (T): CA 61.436 61.436 61.925 -0.489 RESID 21 (T): CB 71.939 71.939 72.254 -0.315 RESID 21 (T): H 9.372 9.372 8.881 0.491 RESID 22 (I): N 125.561 125.561 127.008 -1.447 RESID 22 (I): HA 4.092 4.092 4.598 -0.506 RESID 22 (I): CA 59.103 59.103 58.141 0.962 RESID 22 (I): CB 33.852 33.852 37.962 -4.109 RESID 22 (I): H 8.107 8.107 8.647 -0.540 RESID 23 (L): N 129.208 129.208 129.245 -0.037 RESID 23 (L): HA 4.267 4.267 4.203 0.064 RESID 23 (L): CA 55.490 55.490 55.884 -0.394 RESID 23 (L): CB 42.233 42.233 41.818 0.415 RESID 23 (L): H 8.910 8.910 8.211 0.699 RESID 24 (G): N 104.396 104.396 104.682 -0.286 RESID 24 (G): CA 45.968 45.968 44.730 1.238 RESID 24 (G): H 7.493 7.493 7.574 -0.082 RESID 25 (V): N 120.463 120.463 114.724 5.739 RESID 25 (V): HA 4.621 4.621 4.594 0.027 RESID 25 (V): CA 61.523 61.523 59.734 1.788 RESID 25 (V): CB 35.733 35.733 35.013 0.720 RESID 25 (V): H 8.406 8.406 8.132 0.274 RESID 26 (S): N 121.835 121.835 117.462 4.373 RESID 26 (S): HA 4.612 4.612 4.775 -0.163 RESID 26 (S): CA 56.564 56.564 58.353 -1.789 RESID 26 (S): CB 63.858 63.858 64.068 -0.210 RESID 26 (S): H 8.545 8.545 8.680 -0.135 RESID 27 (G): N 118.379 118.379 111.890 6.489 RESID 27 (G): CA 47.427 47.427 45.574 1.853 RESID 27 (G): H 8.714 8.714 8.610 0.104 RESID 28 (Q): N 124.776 124.776 122.974 1.802 RESID 28 (Q): HA 4.289 4.289 4.523 -0.234 RESID 28 (Q): CA 54.999 54.999 55.368 -0.369 RESID 28 (Q): CB 29.944 29.944 29.716 0.228 RESID 28 (Q): H 9.208 9.208 8.590 0.618 RESID 29 (Q): N 118.507 118.507 119.892 -1.385 RESID 29 (Q): HA 4.572 4.572 4.468 0.104 RESID 29 (Q): CB 31.386 31.386 30.293 1.093 RESID 29 (Q): H 8.423 8.423 7.936 0.487 RESID 30 (V): N 126.854 126.854 120.696 6.158 RESID 30 (V): HA 4.556 4.556 4.391 0.165 RESID 30 (V): CA 60.611 60.611 61.323 -0.712 RESID 30 (V): CB 34.293 34.293 34.129 0.164 RESID 30 (V): H 9.304 9.304 8.388 0.916 RESID 31 (R): N 127.878 127.878 127.092 0.786 RESID 31 (R): HA 4.609 4.609 4.633 -0.024 RESID 31 (R): CA 55.568 55.568 54.303 1.265 RESID 31 (R): CB 31.531 31.531 30.311 1.220 RESID 31 (R): H 8.683 8.683 8.830 -0.147 RESID 32 (I): N 127.071 127.071 123.644 3.427 RESID 32 (I): CB 40.655 40.655 42.275 -1.620 RESID 32 (I): H 8.958 8.958 8.562 0.396 RESID 33 (G): N 112.801 112.801 113.628 -0.827 RESID 33 (G): CA 44.575 44.575 43.567 1.008 RESID 33 (G): H 9.114 9.114 8.939 0.175 RESID 34 (I): N 125.117 125.117 119.181 5.936 RESID 34 (I): HA 4.803 4.803 4.704 0.100 RESID 34 (I): CA 60.793 60.793 60.330 0.464 RESID 34 (I): CB 41.099 41.099 42.346 -1.247 RESID 34 (I): H 9.566 9.566 8.133 1.433 RESID 35 (N): N 129.274 129.274 123.772 5.502 RESID 35 (N): HA 5.079 5.079 4.941 0.138 RESID 35 (N): CA 52.186 52.186 52.703 -0.517 RESID 35 (N): CB 40.316 40.316 40.014 0.302 RESID 35 (N): H 8.908 8.908 8.725 0.183 RESID 36 (A): N 125.590 125.590 127.008 -1.418 RESID 36 (A): HA 5.062 5.062 5.273 -0.211 RESID 36 (A): CA 49.349 49.349 49.386 -0.037 RESID 36 (A): CB 19.901 19.901 21.076 -1.175 RESID 36 (A): H 8.241 8.241 8.039 0.202 RESID 37 (P): HA 4.405 4.405 4.513 -0.108 RESID 37 (P): CA 62.896 62.896 62.069 0.827 RESID 37 (P): CB 32.402 32.402 32.656 -0.254 RESID 38 (K): N 120.951 120.951 120.888 0.063 RESID 38 (K): HA 3.763 3.763 4.059 -0.296 RESID 38 (K): CA 58.832 58.832 57.550 1.282 RESID 38 (K): CB 31.928 31.928 31.596 0.332 RESID 38 (K): H 8.549 8.549 8.450 0.099 RESID 39 (D): N 113.835 113.835 118.411 -4.576 RESID 39 (D): HA 4.346 4.346 4.491 -0.145 RESID 39 (D): CA 54.069 54.069 54.873 -0.804 RESID 39 (D): CB 39.874 39.874 41.123 -1.249 RESID 39 (D): H 8.126 8.126 8.242 -0.116 RESID 40 (V): N 122.591 122.591 114.101 8.490 RESID 40 (V): HA 3.962 3.962 4.471 -0.509 RESID 40 (V): CA 61.925 61.925 59.727 2.198 RESID 40 (V): CB 31.845 31.845 35.674 -3.829 RESID 40 (V): H 8.002 8.002 7.390 0.612 RESID 41 (A): N 133.626 133.626 126.107 7.519 RESID 41 (A): HA 4.438 4.438 4.939 -0.501 RESID 41 (A): CA 52.191 52.191 51.465 0.726 RESID 41 (A): CB 19.050 19.050 20.035 -0.985 RESID 41 (A): H 8.884 8.884 8.247 0.637 RESID 42 (V): N 124.906 124.906 118.313 6.593 RESID 42 (V): HA 4.402 4.402 4.390 0.012 RESID 42 (V): CA 60.561 60.561 61.752 -1.191 RESID 42 (V): CB 33.611 33.611 32.690 0.921 RESID 42 (V): H 7.812 7.812 7.766 0.046 RESID 43 (H): N 119.082 119.082 123.868 -4.786 RESID 43 (H): HA 5.459 5.459 4.774 0.685 RESID 43 (H): CA 53.943 53.943 55.372 -1.429 RESID 43 (H): CB 37.380 37.380 32.093 5.287 RESID 43 (H): H 8.652 8.652 8.310 0.342 RESID 44 (R): HA 3.949 3.949 4.336 -0.387 RESID 44 (R): CA 58.374 58.374 56.137 2.237 RESID 45 (E): N 126.045 126.045 122.803 3.242 RESID 45 (E): HA 4.344 4.344 4.058 0.286 RESID 45 (E): CA 59.920 59.920 59.756 0.164 RESID 45 (E): CB 30.080 30.080 29.504 0.576 RESID 45 (E): H 7.873 7.873 8.990 -1.117 RESID 46 (E): N 118.418 118.418 117.727 0.691 RESID 46 (E): HA 4.248 4.248 4.195 0.053 RESID 46 (E): CA 58.767 58.767 58.616 0.151 RESID 46 (E): CB 27.225 27.225 29.398 -2.173 RESID 46 (E): H 10.810 10.810 8.544 2.266 RESID 47 (I): N 122.170 122.170 119.085 3.085 RESID 47 (I): HA 3.816 3.816 3.897 -0.081 RESID 47 (I): CA 61.278 61.278 62.508 -1.230 RESID 47 (I): CB 35.483 35.483 38.163 -2.680 RESID 47 (I): H 7.221 7.221 7.626 -0.405 RESID 48 (Y): N 122.213 122.213 122.267 -0.054 RESID 48 (Y): HA 3.653 3.653 3.972 -0.319 RESID 48 (Y): CA 62.020 62.020 62.007 0.013 RESID 48 (Y): CB 39.050 39.050 38.275 0.775 RESID 48 (Y): H 8.115 8.115 8.891 -0.776 RESID 49 (Q): N 115.426 115.426 116.339 -0.913 RESID 49 (Q): HA 3.846 3.846 3.932 -0.086 RESID 49 (Q): CA 58.445 58.445 58.011 0.434 RESID 49 (Q): CB 28.192 28.192 28.538 -0.346 RESID 49 (Q): H 8.602 8.602 7.907 0.695 RESID 50 (R): N 120.058 120.058 116.861 3.197 RESID 50 (R): HA 3.990 3.990 4.186 -0.196 RESID 50 (R): CA 59.013 59.013 57.398 1.615 RESID 50 (R): CB 30.293 30.293 30.199 0.094 RESID 50 (R): H 7.171 7.171 7.660 -0.489 RESID 51 (I): N 120.766 120.766 119.251 1.515 RESID 51 (I): HA 3.629 3.629 3.732 -0.103 RESID 51 (I): CA 64.305 64.305 63.060 1.245 RESID 51 (I): CB 37.943 37.943 37.185 0.758 RESID 51 (I): H 7.893 7.893 7.035 0.858 RESID 52 (Q): N 119.013 119.013 117.421 1.592 RESID 52 (Q): HA 3.822 3.822 4.009 -0.187 RESID 52 (Q): CA 57.428 57.428 56.268 1.160 RESID 52 (Q): CB 28.280 28.280 27.207 1.073 RESID 52 (Q): H 7.907 7.907 7.401 0.506 RESID 53 (A): N 120.605 120.605 120.881 -0.276 RESID 53 (A): HA 4.186 4.186 4.167 0.019 RESID 53 (A): CA 53.157 53.157 53.024 0.133 RESID 53 (A): CB 18.644 18.644 19.011 -0.367 RESID 53 (A): H 7.592 7.592 7.810 -0.218 RESID 54 (G): N 105.866 105.866 104.649 1.217 RESID 54 (G): CA 45.622 45.622 44.919 0.703 RESID 54 (G): H 7.720 7.720 7.719 0.001 RESID 55 (L): N 120.773 120.773 116.521 4.252 RESID 55 (L): HA 4.326 4.326 4.989 -0.663 RESID 55 (L): CA 55.105 55.105 54.097 1.008 RESID 55 (L): CB 42.247 42.247 42.795 -0.548 RESID 55 (L): H 7.697 7.697 7.801 -0.104 RESID 56 (T): N 113.079 113.079 112.479 0.600 RESID 56 (T): HA 4.253 4.253 4.386 -0.133 RESID 56 (T): CA 61.320 61.320 62.092 -0.772 RESID 56 (T): CB 69.885 69.885 69.563 0.322 RESID 56 (T): H 7.743 7.743 8.130 -0.387 RESID 57 (A): N 127.233 127.233 124.102 3.131 RESID 57 (A): HA 4.503 4.503 4.771 -0.268 RESID 57 (A): CA 50.569 50.569 50.049 0.520 RESID 57 (A): CB 18.294 18.294 20.253 -1.959 RESID 57 (A): H 8.072 8.072 7.608 0.464 RESID 58 (P): HA 4.314 4.314 4.313 0.001 RESID 58 (P): CA 63.364 63.364 62.325 1.039 RESID 58 (P): CB 31.856 31.856 32.413 -0.557 N HA C CA CB H RESID 3 (I): 6.804 0.438 ----- -0.680 -1.040 1.892 RESID 4 (L): -3.022 -0.154 ----- -1.643 1.393 0.542 RESID 5 (T): 6.322 0.779 ----- -0.963 -0.244 0.764 RESID 6 (R): 1.052 -0.156 ----- 0.552 5.478 0.752 RESID 7 (K): 1.859 0.646 ----- -1.208 -1.673 0.659 RESID 8 (V): -2.269 -0.719 ----- 2.639 0.639 -0.790 RESID 9 (G): 1.021 ----- ----- -0.244 ----- 0.151 RESID 10 (E): -0.415 0.094 ----- 1.288 -0.198 0.415 RESID 11 (S): -0.819 0.530 ----- 0.754 0.918 0.252 RESID 12 (I): 4.015 -0.162 ----- 0.568 0.371 0.320 RESID 13 (N): 5.254 -0.090 ----- 0.866 -0.291 0.857 RESID 14 (I): 2.504 0.012 ----- -0.136 -2.807 -0.098 RESID 15 (G): 1.255 ----- ----- -0.034 ----- 0.492 RESID 16 (D): -0.558 0.207 ----- 1.280 0.945 0.369 RESID 17 (D): -4.421 -0.168 ----- -0.528 -1.192 0.289 RESID 18 (I): -1.099 0.096 ----- 0.015 -2.749 -0.587 RESID 19 (T): 2.182 0.029 ----- -0.467 -0.787 0.373 RESID 20 (I): 2.017 -0.047 ----- -0.109 -1.488 -0.199 RESID 21 (T): 3.944 -0.122 ----- -0.489 -0.315 0.491 RESID 22 (I): -1.447 -0.506 ----- 0.962 -4.109 -0.540 RESID 23 (L): -0.037 0.064 ----- -0.394 0.415 0.699 RESID 24 (G): -0.286 ----- ----- 1.238 ----- -0.082 RESID 25 (V): 5.739 0.027 ----- 1.788 0.720 0.274 RESID 26 (S): 4.373 -0.163 ----- -1.789 -0.210 -0.135 RESID 27 (G): 6.489 ----- ----- 1.853 ----- 0.104 RESID 28 (Q): 1.802 -0.234 ----- -0.369 0.228 0.618 RESID 29 (Q): -1.385 0.104 ----- ----- 1.093 0.487 RESID 30 (V): 6.158 0.165 ----- -0.712 0.164 0.916 RESID 31 (R): 0.786 -0.024 ----- 1.265 1.220 -0.147 RESID 32 (I): 3.427 ----- ----- ----- -1.620 0.396 RESID 33 (G): -0.827 ----- ----- 1.008 ----- 0.175 RESID 34 (I): 5.936 0.100 ----- 0.464 -1.247 1.433 RESID 35 (N): 5.502 0.138 ----- -0.517 0.302 0.183 RESID 36 (A): -1.418 -0.211 ----- -0.037 -1.175 0.202 RESID 37 (P): ----- -0.108 ----- 0.827 -0.254 ----- RESID 38 (K): 0.063 -0.296 ----- 1.282 0.332 0.099 RESID 39 (D): -4.576 -0.145 ----- -0.804 -1.249 -0.116 RESID 40 (V): 8.490 -0.509 ----- 2.198 -3.829 0.612 RESID 41 (A): 7.519 -0.501 ----- 0.726 -0.985 0.637 RESID 42 (V): 6.593 0.012 ----- -1.191 0.921 0.046 RESID 43 (H): -4.786 0.685 ----- -1.429 5.287 0.342 RESID 44 (R): ----- -0.387 ----- 2.237 ----- ----- RESID 45 (E): 3.242 0.286 ----- 0.164 0.576 -1.117 RESID 46 (E): 0.691 0.053 ----- 0.151 -2.173 2.266 RESID 47 (I): 3.085 -0.081 ----- -1.230 -2.680 -0.405 RESID 48 (Y): -0.054 -0.319 ----- 0.013 0.775 -0.776 RESID 49 (Q): -0.913 -0.086 ----- 0.434 -0.346 0.695 RESID 50 (R): 3.197 -0.196 ----- 1.615 0.094 -0.489 RESID 51 (I): 1.515 -0.103 ----- 1.245 0.758 0.858 RESID 52 (Q): 1.592 -0.187 ----- 1.160 1.073 0.506 RESID 53 (A): -0.276 0.019 ----- 0.133 -0.367 -0.218 RESID 54 (G): 1.217 ----- ----- 0.703 ----- 0.001 RESID 55 (L): 4.252 -0.663 ----- 1.008 -0.548 -0.104 RESID 56 (T): 0.600 -0.133 ----- -0.772 0.322 -0.387 RESID 57 (A): 3.131 -0.268 ----- 0.520 -1.959 0.464 RESID 58 (P): ----- 0.001 ----- 1.039 -0.557 ----- DATA CS_STAT_INFO N RMS: 3.616 ppm Count: 54 Average Difference: -1.755 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 62 Average Difference: 0.013 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 55 Average Difference: -0.279 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.732 ppm Count: 50 Average Difference: 0.253 +/- 1.731 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 54 Average Difference: -0.266 +/- 0.606 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 126.158 -0.300 RESID 2 (L): HA 4.588 4.588 4.834 -0.246 RESID 2 (L): CA 54.177 54.177 55.108 -0.931 RESID 2 (L): CB 42.383 42.383 43.084 -0.701 RESID 2 (L): H 8.415 8.415 8.465 -0.050 RESID 3 (I): N 130.863 130.863 123.454 7.409 RESID 3 (I): HA 4.853 4.853 4.471 0.382 RESID 3 (I): CA 60.319 60.319 60.936 -0.617 RESID 3 (I): CB 38.051 38.051 39.468 -1.417 RESID 3 (I): H 10.198 10.198 8.301 1.897 RESID 4 (L): N 123.561 123.561 126.037 -2.476 RESID 4 (L): HA 4.543 4.543 4.843 -0.300 RESID 4 (L): CA 52.407 52.407 54.016 -1.609 RESID 4 (L): CB 46.350 46.350 44.793 1.557 RESID 4 (L): H 8.846 8.846 8.262 0.584 RESID 5 (T): N 123.256 123.256 114.550 8.706 RESID 5 (T): HA 5.469 5.469 4.665 0.804 RESID 5 (T): CA 60.415 60.415 61.213 -0.798 RESID 5 (T): CB 69.449 69.449 70.484 -1.035 RESID 5 (T): H 9.094 9.094 8.214 0.880 RESID 6 (R): N 123.316 123.316 123.350 -0.034 RESID 6 (R): HA 4.909 4.909 4.397 0.512 RESID 6 (R): CA 55.056 55.056 55.349 -0.293 RESID 6 (R): CB 38.720 38.720 32.670 6.050 RESID 6 (R): H 9.161 9.161 8.474 0.687 RESID 7 (K): N 122.466 122.466 125.625 -3.159 RESID 7 (K): HA 5.213 5.213 4.469 0.744 RESID 7 (K): CA 54.024 54.024 55.475 -1.451 RESID 7 (K): CB 33.909 33.909 33.519 0.390 RESID 7 (K): H 9.295 9.295 8.647 0.648 RESID 8 (V): N 118.123 118.123 118.413 -0.290 RESID 8 (V): HA 3.278 3.278 4.013 -0.735 RESID 8 (V): CA 65.914 65.914 62.437 3.478 RESID 8 (V): CB 31.589 31.589 30.342 1.247 RESID 8 (V): H 7.576 7.576 8.152 -0.576 RESID 9 (G): N 116.005 116.005 116.319 -0.314 RESID 9 (G): CA 44.582 44.582 44.846 -0.264 RESID 9 (G): H 9.255 9.255 9.168 0.087 RESID 10 (E): N 119.485 119.485 119.677 -0.192 RESID 10 (E): HA 4.882 4.882 4.786 0.096 RESID 10 (E): CA 55.692 55.692 54.240 1.452 RESID 10 (E): CB 32.583 32.583 32.919 -0.336 RESID 10 (E): H 8.364 8.364 7.927 0.437 RESID 11 (S): N 112.365 112.365 113.327 -0.962 RESID 11 (S): HA 5.866 5.866 5.337 0.529 RESID 11 (S): CA 57.942 57.942 57.139 0.804 RESID 11 (S): CB 67.035 67.035 66.017 1.018 RESID 11 (S): H 8.620 8.620 8.357 0.263 RESID 12 (I): N 124.398 124.398 120.435 3.963 RESID 12 (I): HA 4.342 4.342 4.530 -0.188 RESID 12 (I): CA 59.899 59.899 59.163 0.736 RESID 12 (I): CB 42.791 42.791 42.188 0.603 RESID 12 (I): H 9.260 9.260 8.951 0.309 RESID 13 (N): N 126.218 126.218 120.962 5.256 RESID 13 (N): HA 5.024 5.024 5.077 -0.053 RESID 13 (N): CA 53.319 53.319 52.454 0.865 RESID 13 (N): CB 41.462 41.462 41.833 -0.371 RESID 13 (N): H 9.364 9.364 8.504 0.860 RESID 14 (I): N 123.971 123.971 121.209 2.762 RESID 14 (I): HA 4.456 4.456 4.446 0.010 RESID 14 (I): CA 60.571 60.571 60.747 -0.176 RESID 14 (I): CB 38.524 38.524 41.265 -2.741 RESID 14 (I): H 8.451 8.451 8.517 -0.066 RESID 15 (G): N 115.306 115.306 114.190 1.116 RESID 15 (G): CA 46.060 46.060 46.036 0.024 RESID 15 (G): H 9.075 9.075 8.582 0.493 RESID 16 (D): N 120.409 120.409 120.965 -0.556 RESID 16 (D): HA 4.909 4.909 4.702 0.207 RESID 16 (D): CA 55.357 55.357 54.079 1.278 RESID 16 (D): CB 42.270 42.270 41.309 0.961 RESID 16 (D): H 8.713 8.713 8.351 0.362 RESID 17 (D): N 115.565 115.565 119.977 -4.412 RESID 17 (D): HA 4.729 4.729 4.896 -0.167 RESID 17 (D): CA 54.123 54.123 54.675 -0.551 RESID 17 (D): CB 42.518 42.518 43.715 -1.197 RESID 17 (D): H 8.149 8.149 7.880 0.269 RESID 18 (I): N 118.660 118.660 119.623 -0.963 RESID 18 (I): HA 5.178 5.178 5.076 0.102 RESID 18 (I): CA 60.154 60.154 60.452 -0.298 RESID 18 (I): CB 39.612 39.612 42.335 -2.723 RESID 18 (I): H 7.181 7.181 7.672 -0.491 RESID 19 (T): N 122.893 122.893 120.997 1.896 RESID 19 (T): HA 5.104 5.104 5.011 0.093 RESID 19 (T): CA 60.949 60.949 61.675 -0.726 RESID 19 (T): CB 71.669 71.669 72.450 -0.781 RESID 19 (T): H 8.922 8.922 8.519 0.403 RESID 20 (I): N 123.852 123.852 121.693 2.159 RESID 20 (I): HA 4.841 4.841 4.934 -0.093 RESID 20 (I): CA 58.930 58.930 59.258 -0.328 RESID 20 (I): CB 40.300 40.300 42.045 -1.745 RESID 20 (I): H 8.930 8.930 9.110 -0.180 RESID 21 (T): N 123.855 123.855 119.562 4.293 RESID 21 (T): HA 4.821 4.821 4.970 -0.149 RESID 21 (T): CA 61.436 61.436 61.527 -0.091 RESID 21 (T): CB 71.939 71.939 72.188 -0.249 RESID 21 (T): H 9.372 9.372 8.895 0.477 RESID 22 (I): N 125.561 125.561 127.092 -1.531 RESID 22 (I): HA 4.092 4.092 4.572 -0.480 RESID 22 (I): CA 59.103 59.103 58.188 0.916 RESID 22 (I): CB 33.852 33.852 37.925 -4.073 RESID 22 (I): H 8.107 8.107 8.549 -0.442 RESID 23 (L): N 129.208 129.208 127.592 1.616 RESID 23 (L): HA 4.267 4.267 4.382 -0.115 RESID 23 (L): CA 55.490 55.490 55.728 -0.238 RESID 23 (L): CB 42.233 42.233 41.517 0.717 RESID 23 (L): H 8.910 8.910 8.382 0.528 RESID 24 (G): N 104.396 104.396 103.817 0.579 RESID 24 (G): CA 45.968 45.968 44.897 1.071 RESID 24 (G): H 7.493 7.493 7.719 -0.226 RESID 25 (V): N 120.463 120.463 116.512 3.951 RESID 25 (V): HA 4.621 4.621 4.989 -0.368 RESID 25 (V): CA 61.523 61.523 58.250 3.273 RESID 25 (V): CB 35.733 35.733 35.290 0.443 RESID 25 (V): H 8.406 8.406 8.207 0.199 RESID 26 (S): N 121.835 121.835 117.365 4.470 RESID 26 (S): HA 4.612 4.612 4.692 -0.080 RESID 26 (S): CA 56.564 56.564 57.983 -1.419 RESID 26 (S): CB 63.858 63.858 63.259 0.599 RESID 26 (S): H 8.545 8.545 8.765 -0.220 RESID 27 (G): N 118.379 118.379 112.022 6.357 RESID 27 (G): CA 47.427 47.427 45.633 1.794 RESID 27 (G): H 8.714 8.714 8.601 0.113 RESID 28 (Q): N 124.776 124.776 123.016 1.760 RESID 28 (Q): HA 4.289 4.289 4.525 -0.236 RESID 28 (Q): CA 54.999 54.999 55.403 -0.404 RESID 28 (Q): CB 29.944 29.944 29.755 0.189 RESID 28 (Q): H 9.208 9.208 8.589 0.619 RESID 29 (Q): N 118.507 118.507 119.727 -1.220 RESID 29 (Q): HA 4.572 4.572 4.509 0.063 RESID 29 (Q): CB 31.386 31.386 30.709 0.677 RESID 29 (Q): H 8.423 8.423 7.943 0.480 RESID 30 (V): N 126.854 126.854 119.241 7.613 RESID 30 (V): HA 4.556 4.556 4.331 0.225 RESID 30 (V): CA 60.611 60.611 61.086 -0.475 RESID 30 (V): CB 34.293 34.293 34.974 -0.681 RESID 30 (V): H 9.304 9.304 8.261 1.043 RESID 31 (R): N 127.878 127.878 125.692 2.186 RESID 31 (R): HA 4.609 4.609 4.795 -0.186 RESID 31 (R): CA 55.568 55.568 54.911 0.657 RESID 31 (R): CB 31.531 31.531 32.974 -1.443 RESID 31 (R): H 8.683 8.683 8.957 -0.274 RESID 32 (I): N 127.071 127.071 123.808 3.263 RESID 32 (I): CB 40.655 40.655 42.566 -1.911 RESID 32 (I): H 8.958 8.958 8.559 0.399 RESID 33 (G): N 112.801 112.801 112.798 0.003 RESID 33 (G): CA 44.575 44.575 43.620 0.955 RESID 33 (G): H 9.114 9.114 8.941 0.173 RESID 34 (I): N 125.117 125.117 119.003 6.114 RESID 34 (I): HA 4.803 4.803 4.735 0.068 RESID 34 (I): CA 60.793 60.793 60.313 0.480 RESID 34 (I): CB 41.099 41.099 42.373 -1.274 RESID 34 (I): H 9.566 9.566 8.136 1.430 RESID 35 (N): N 129.274 129.274 123.801 5.473 RESID 35 (N): HA 5.079 5.079 4.938 0.141 RESID 35 (N): CA 52.186 52.186 52.609 -0.423 RESID 35 (N): CB 40.316 40.316 39.886 0.430 RESID 35 (N): H 8.908 8.908 8.724 0.184 RESID 36 (A): N 125.590 125.590 127.029 -1.439 RESID 36 (A): HA 5.062 5.062 5.275 -0.213 RESID 36 (A): CA 49.349 49.349 49.400 -0.051 RESID 36 (A): CB 19.901 19.901 21.043 -1.141 RESID 36 (A): H 8.241 8.241 8.034 0.207 RESID 37 (P): HA 4.405 4.405 4.576 -0.171 RESID 37 (P): CA 62.896 62.896 62.099 0.798 RESID 37 (P): CB 32.402 32.402 32.473 -0.071 RESID 38 (K): N 120.951 120.951 120.505 0.446 RESID 38 (K): HA 3.763 3.763 4.126 -0.363 RESID 38 (K): CA 58.832 58.832 57.541 1.291 RESID 38 (K): CB 31.928 31.928 31.666 0.262 RESID 38 (K): H 8.549 8.549 8.481 0.068 RESID 39 (D): N 113.835 113.835 118.554 -4.719 RESID 39 (D): HA 4.346 4.346 4.492 -0.146 RESID 39 (D): CA 54.069 54.069 54.879 -0.810 RESID 39 (D): CB 39.874 39.874 41.112 -1.238 RESID 39 (D): H 8.126 8.126 8.269 -0.143 RESID 40 (V): N 122.591 122.591 114.199 8.392 RESID 40 (V): HA 3.962 3.962 4.470 -0.508 RESID 40 (V): CA 61.925 61.925 59.775 2.150 RESID 40 (V): CB 31.845 31.845 35.625 -3.780 RESID 40 (V): H 8.002 8.002 7.378 0.624 RESID 41 (A): N 133.626 133.626 125.541 8.085 RESID 41 (A): HA 4.438 4.438 4.984 -0.546 RESID 41 (A): CA 52.191 52.191 51.582 0.609 RESID 41 (A): CB 19.050 19.050 20.024 -0.974 RESID 41 (A): H 8.884 8.884 8.252 0.632 RESID 42 (V): N 124.906 124.906 118.041 6.865 RESID 42 (V): HA 4.402 4.402 4.399 0.003 RESID 42 (V): CA 60.561 60.561 61.843 -1.282 RESID 42 (V): CB 33.611 33.611 33.196 0.415 RESID 42 (V): H 7.812 7.812 7.709 0.103 RESID 43 (H): N 119.082 119.082 123.577 -4.495 RESID 43 (H): HA 5.459 5.459 4.805 0.654 RESID 43 (H): CA 53.943 53.943 55.061 -1.118 RESID 43 (H): CB 37.380 37.380 31.965 5.415 RESID 43 (H): H 8.652 8.652 8.314 0.338 RESID 44 (R): HA 3.949 3.949 4.371 -0.422 RESID 44 (R): CA 58.374 58.374 55.857 2.517 RESID 45 (E): N 126.045 126.045 122.170 3.875 RESID 45 (E): HA 4.344 4.344 4.039 0.305 RESID 45 (E): CA 59.920 59.920 59.717 0.203 RESID 45 (E): CB 30.080 30.080 29.521 0.559 RESID 45 (E): H 7.873 7.873 8.929 -1.056 RESID 46 (E): N 118.418 118.418 117.526 0.892 RESID 46 (E): HA 4.248 4.248 4.174 0.074 RESID 46 (E): CA 58.767 58.767 58.560 0.207 RESID 46 (E): CB 27.225 27.225 29.373 -2.148 RESID 46 (E): H 10.810 10.810 8.550 2.260 RESID 47 (I): N 122.170 122.170 118.196 3.974 RESID 47 (I): HA 3.816 3.816 3.929 -0.113 RESID 47 (I): CA 61.278 61.278 62.201 -0.923 RESID 47 (I): CB 35.483 35.483 38.382 -2.899 RESID 47 (I): H 7.221 7.221 7.523 -0.302 RESID 48 (Y): N 122.213 122.213 122.208 0.005 RESID 48 (Y): HA 3.653 3.653 3.930 -0.277 RESID 48 (Y): CA 62.020 62.020 62.114 -0.094 RESID 48 (Y): CB 39.050 39.050 38.318 0.732 RESID 48 (Y): H 8.115 8.115 8.828 -0.713 RESID 49 (Q): N 115.426 115.426 117.562 -2.136 RESID 49 (Q): HA 3.846 3.846 4.030 -0.184 RESID 49 (Q): CA 58.445 58.445 58.087 0.358 RESID 49 (Q): CB 28.192 28.192 28.470 -0.278 RESID 49 (Q): H 8.602 8.602 8.010 0.592 RESID 50 (R): N 120.058 120.058 117.859 2.199 RESID 50 (R): HA 3.990 3.990 4.187 -0.197 RESID 50 (R): CA 59.013 59.013 57.835 1.178 RESID 50 (R): CB 30.293 30.293 30.376 -0.083 RESID 50 (R): H 7.171 7.171 7.813 -0.642 RESID 51 (I): N 120.766 120.766 120.372 0.394 RESID 51 (I): HA 3.629 3.629 3.753 -0.124 RESID 51 (I): CA 64.305 64.305 63.855 0.451 RESID 51 (I): CB 37.943 37.943 37.980 -0.037 RESID 51 (I): H 7.893 7.893 7.283 0.610 RESID 52 (Q): N 119.013 119.013 117.346 1.667 RESID 52 (Q): HA 3.822 3.822 4.038 -0.216 RESID 52 (Q): CA 57.428 57.428 56.033 1.395 RESID 52 (Q): CB 28.280 28.280 27.355 0.925 RESID 52 (Q): H 7.907 7.907 7.448 0.459 RESID 53 (A): N 120.605 120.605 120.356 0.249 RESID 53 (A): HA 4.186 4.186 4.220 -0.034 RESID 53 (A): CA 53.157 53.157 52.737 0.420 RESID 53 (A): CB 18.644 18.644 18.728 -0.084 RESID 53 (A): H 7.592 7.592 7.746 -0.154 RESID 54 (G): N 105.866 105.866 105.247 0.619 RESID 54 (G): CA 45.622 45.622 44.998 0.624 RESID 54 (G): H 7.720 7.720 7.484 0.236 RESID 55 (L): N 120.773 120.773 119.650 1.123 RESID 55 (L): HA 4.326 4.326 4.880 -0.554 RESID 55 (L): CA 55.105 55.105 53.764 1.341 RESID 55 (L): CB 42.247 42.247 43.578 -1.331 RESID 55 (L): H 7.697 7.697 7.787 -0.090 RESID 56 (T): N 113.079 113.079 112.375 0.704 RESID 56 (T): HA 4.253 4.253 4.104 0.149 RESID 56 (T): CA 61.320 61.320 63.808 -2.488 RESID 56 (T): CB 69.885 69.885 67.977 1.908 RESID 56 (T): H 7.743 7.743 8.532 -0.789 RESID 57 (A): N 127.233 127.233 124.280 2.953 RESID 57 (A): HA 4.503 4.503 4.624 -0.121 RESID 57 (A): CA 50.569 50.569 50.759 -0.190 RESID 57 (A): CB 18.294 18.294 19.386 -1.092 RESID 57 (A): H 8.072 8.072 7.926 0.145 RESID 58 (P): HA 4.314 4.314 4.437 -0.123 RESID 58 (P): CA 63.364 63.364 62.296 1.068 RESID 58 (P): CB 31.856 31.856 32.399 -0.543 N HA C CA CB H RESID 3 (I): 7.409 0.382 ----- -0.617 -1.417 1.897 RESID 4 (L): -2.476 -0.300 ----- -1.609 1.557 0.584 RESID 5 (T): 8.706 0.804 ----- -0.798 -1.035 0.880 RESID 6 (R): -0.034 0.512 ----- -0.293 6.050 0.687 RESID 7 (K): -3.159 0.744 ----- -1.451 0.390 0.648 RESID 8 (V): -0.290 -0.735 ----- 3.478 1.247 -0.576 RESID 9 (G): -0.314 ----- ----- -0.264 ----- 0.087 RESID 10 (E): -0.192 0.096 ----- 1.452 -0.336 0.437 RESID 11 (S): -0.962 0.529 ----- 0.804 1.018 0.263 RESID 12 (I): 3.963 -0.188 ----- 0.736 0.603 0.309 RESID 13 (N): 5.256 -0.053 ----- 0.865 -0.371 0.860 RESID 14 (I): 2.762 0.010 ----- -0.176 -2.741 -0.066 RESID 15 (G): 1.116 ----- ----- 0.024 ----- 0.493 RESID 16 (D): -0.556 0.207 ----- 1.278 0.961 0.362 RESID 17 (D): -4.412 -0.167 ----- -0.551 -1.197 0.269 RESID 18 (I): -0.963 0.102 ----- -0.298 -2.723 -0.491 RESID 19 (T): 1.896 0.093 ----- -0.726 -0.781 0.403 RESID 20 (I): 2.159 -0.093 ----- -0.328 -1.745 -0.180 RESID 21 (T): 4.293 -0.149 ----- -0.091 -0.249 0.477 RESID 22 (I): -1.531 -0.480 ----- 0.916 -4.073 -0.442 RESID 23 (L): 1.616 -0.115 ----- -0.238 0.717 0.528 RESID 24 (G): 0.579 ----- ----- 1.071 ----- -0.226 RESID 25 (V): 3.951 -0.368 ----- 3.273 0.443 0.199 RESID 26 (S): 4.470 -0.080 ----- -1.419 0.599 -0.220 RESID 27 (G): 6.357 ----- ----- 1.794 ----- 0.113 RESID 28 (Q): 1.760 -0.236 ----- -0.404 0.189 0.619 RESID 29 (Q): -1.220 0.063 ----- ----- 0.677 0.480 RESID 30 (V): 7.613 0.225 ----- -0.475 -0.681 1.043 RESID 31 (R): 2.186 -0.186 ----- 0.657 -1.443 -0.274 RESID 32 (I): 3.263 ----- ----- ----- -1.911 0.399 RESID 33 (G): 0.003 ----- ----- 0.955 ----- 0.173 RESID 34 (I): 6.114 0.068 ----- 0.480 -1.274 1.430 RESID 35 (N): 5.473 0.141 ----- -0.423 0.430 0.184 RESID 36 (A): -1.439 -0.213 ----- -0.051 -1.141 0.207 RESID 37 (P): ----- -0.171 ----- 0.798 -0.071 ----- RESID 38 (K): 0.446 -0.363 ----- 1.291 0.262 0.068 RESID 39 (D): -4.719 -0.146 ----- -0.810 -1.238 -0.143 RESID 40 (V): 8.392 -0.508 ----- 2.150 -3.780 0.624 RESID 41 (A): 8.085 -0.546 ----- 0.609 -0.974 0.632 RESID 42 (V): 6.865 0.003 ----- -1.282 0.415 0.103 RESID 43 (H): -4.495 0.654 ----- -1.118 5.415 0.338 RESID 44 (R): ----- -0.422 ----- 2.517 ----- ----- RESID 45 (E): 3.875 0.305 ----- 0.203 0.559 -1.056 RESID 46 (E): 0.892 0.074 ----- 0.207 -2.148 2.260 RESID 47 (I): 3.974 -0.113 ----- -0.923 -2.899 -0.302 RESID 48 (Y): 0.005 -0.277 ----- -0.094 0.732 -0.713 RESID 49 (Q): -2.136 -0.184 ----- 0.358 -0.278 0.592 RESID 50 (R): 2.199 -0.197 ----- 1.178 -0.083 -0.642 RESID 51 (I): 0.394 -0.124 ----- 0.451 -0.037 0.610 RESID 52 (Q): 1.667 -0.216 ----- 1.395 0.925 0.459 RESID 53 (A): 0.249 -0.034 ----- 0.420 -0.084 -0.154 RESID 54 (G): 0.619 ----- ----- 0.624 ----- 0.236 RESID 55 (L): 1.123 -0.554 ----- 1.341 -1.331 -0.090 RESID 56 (T): 0.704 0.149 ----- -2.488 1.908 -0.789 RESID 57 (A): 2.953 -0.121 ----- -0.190 -1.092 0.145 RESID 58 (P): ----- -0.123 ----- 1.068 -0.543 ----- DATA CS_STAT_INFO N RMS: 3.744 ppm Count: 54 Average Difference: -1.744 +/- 3.343 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 62 Average Difference: 0.012 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 55 Average Difference: -0.261 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.803 ppm Count: 50 Average Difference: 0.266 +/- 1.801 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 54 Average Difference: -0.253 +/- 0.603 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 127.186 -1.328 RESID 2 (L): HA 4.588 4.588 4.935 -0.347 RESID 2 (L): CA 54.177 54.177 54.477 -0.300 RESID 2 (L): CB 42.383 42.383 43.492 -1.109 RESID 2 (L): H 8.415 8.415 8.575 -0.160 RESID 3 (I): N 130.863 130.863 125.293 5.570 RESID 3 (I): HA 4.853 4.853 4.526 0.327 RESID 3 (I): CA 60.319 60.319 60.703 -0.384 RESID 3 (I): CB 38.051 38.051 39.601 -1.550 RESID 3 (I): H 10.198 10.198 8.305 1.893 RESID 4 (L): N 123.561 123.561 126.143 -2.582 RESID 4 (L): HA 4.543 4.543 4.711 -0.168 RESID 4 (L): CA 52.407 52.407 54.070 -1.663 RESID 4 (L): CB 46.350 46.350 44.947 1.403 RESID 4 (L): H 8.846 8.846 8.377 0.469 RESID 5 (T): N 123.256 123.256 117.039 6.217 RESID 5 (T): HA 5.469 5.469 4.689 0.780 RESID 5 (T): CA 60.415 60.415 61.390 -0.975 RESID 5 (T): CB 69.449 69.449 69.666 -0.217 RESID 5 (T): H 9.094 9.094 8.328 0.766 RESID 6 (R): N 123.316 123.316 122.269 1.047 RESID 6 (R): HA 4.909 4.909 5.091 -0.182 RESID 6 (R): CA 55.056 55.056 54.453 0.604 RESID 6 (R): CB 38.720 38.720 33.293 5.427 RESID 6 (R): H 9.161 9.161 8.396 0.765 RESID 7 (K): N 122.466 122.466 120.693 1.773 RESID 7 (K): HA 5.213 5.213 4.641 0.572 RESID 7 (K): CA 54.024 54.024 55.100 -1.076 RESID 7 (K): CB 33.909 33.909 35.786 -1.877 RESID 7 (K): H 9.295 9.295 8.589 0.706 RESID 8 (V): N 118.123 118.123 119.706 -1.583 RESID 8 (V): HA 3.278 3.278 3.897 -0.619 RESID 8 (V): CA 65.914 65.914 63.483 2.431 RESID 8 (V): CB 31.589 31.589 30.587 1.002 RESID 8 (V): H 7.576 7.576 8.459 -0.883 RESID 9 (G): N 116.005 116.005 115.278 0.727 RESID 9 (G): CA 44.582 44.582 44.832 -0.250 RESID 9 (G): H 9.255 9.255 9.351 -0.096 RESID 10 (E): N 119.485 119.485 120.735 -1.250 RESID 10 (E): HA 4.882 4.882 4.609 0.273 RESID 10 (E): CA 55.692 55.692 55.544 0.148 RESID 10 (E): CB 32.583 32.583 31.136 1.447 RESID 10 (E): H 8.364 8.364 8.513 -0.149 RESID 11 (S): N 112.365 112.365 112.528 -0.163 RESID 11 (S): HA 5.866 5.866 5.254 0.612 RESID 11 (S): CA 57.942 57.942 57.430 0.512 RESID 11 (S): CB 67.035 67.035 66.421 0.614 RESID 11 (S): H 8.620 8.620 8.379 0.241 RESID 12 (I): N 124.398 124.398 120.769 3.629 RESID 12 (I): HA 4.342 4.342 4.551 -0.209 RESID 12 (I): CA 59.899 59.899 59.570 0.329 RESID 12 (I): CB 42.791 42.791 42.372 0.419 RESID 12 (I): H 9.260 9.260 8.912 0.348 RESID 13 (N): N 126.218 126.218 120.996 5.222 RESID 13 (N): HA 5.024 5.024 5.072 -0.048 RESID 13 (N): CA 53.319 53.319 52.465 0.854 RESID 13 (N): CB 41.462 41.462 41.720 -0.258 RESID 13 (N): H 9.364 9.364 8.511 0.853 RESID 14 (I): N 123.971 123.971 121.487 2.484 RESID 14 (I): HA 4.456 4.456 4.441 0.015 RESID 14 (I): CA 60.571 60.571 60.759 -0.188 RESID 14 (I): CB 38.524 38.524 41.181 -2.657 RESID 14 (I): H 8.451 8.451 8.509 -0.058 RESID 15 (G): N 115.306 115.306 114.363 0.943 RESID 15 (G): CA 46.060 46.060 46.037 0.023 RESID 15 (G): H 9.075 9.075 8.578 0.497 RESID 16 (D): N 120.409 120.409 120.953 -0.544 RESID 16 (D): HA 4.909 4.909 4.700 0.209 RESID 16 (D): CA 55.357 55.357 54.072 1.285 RESID 16 (D): CB 42.270 42.270 41.303 0.967 RESID 16 (D): H 8.713 8.713 8.349 0.364 RESID 17 (D): N 115.565 115.565 119.992 -4.427 RESID 17 (D): HA 4.729 4.729 4.899 -0.170 RESID 17 (D): CA 54.123 54.123 54.678 -0.555 RESID 17 (D): CB 42.518 42.518 43.696 -1.178 RESID 17 (D): H 8.149 8.149 7.883 0.266 RESID 18 (I): N 118.660 118.660 119.604 -0.944 RESID 18 (I): HA 5.178 5.178 5.082 0.096 RESID 18 (I): CA 60.154 60.154 60.174 -0.020 RESID 18 (I): CB 39.612 39.612 42.402 -2.790 RESID 18 (I): H 7.181 7.181 7.750 -0.569 RESID 19 (T): N 122.893 122.893 120.442 2.451 RESID 19 (T): HA 5.104 5.104 5.021 0.083 RESID 19 (T): CA 60.949 60.949 61.439 -0.490 RESID 19 (T): CB 71.669 71.669 72.468 -0.799 RESID 19 (T): H 8.922 8.922 8.375 0.547 RESID 20 (I): N 123.852 123.852 121.560 2.292 RESID 20 (I): HA 4.841 4.841 4.911 -0.070 RESID 20 (I): CA 58.930 58.930 59.274 -0.344 RESID 20 (I): CB 40.300 40.300 42.024 -1.724 RESID 20 (I): H 8.930 8.930 9.088 -0.158 RESID 21 (T): N 123.855 123.855 120.374 3.481 RESID 21 (T): HA 4.821 4.821 4.892 -0.071 RESID 21 (T): CA 61.436 61.436 61.674 -0.238 RESID 21 (T): CB 71.939 71.939 71.858 0.081 RESID 21 (T): H 9.372 9.372 8.817 0.555 RESID 22 (I): N 125.561 125.561 128.751 -3.190 RESID 22 (I): HA 4.092 4.092 4.271 -0.179 RESID 22 (I): CA 59.103 59.103 59.219 -0.116 RESID 22 (I): CB 33.852 33.852 37.590 -3.739 RESID 22 (I): H 8.107 8.107 8.395 -0.288 RESID 23 (L): N 129.208 129.208 129.940 -0.732 RESID 23 (L): HA 4.267 4.267 4.165 0.102 RESID 23 (L): CA 55.490 55.490 55.916 -0.426 RESID 23 (L): CB 42.233 42.233 41.871 0.362 RESID 23 (L): H 8.910 8.910 8.211 0.699 RESID 24 (G): N 104.396 104.396 104.247 0.149 RESID 24 (G): CA 45.968 45.968 44.911 1.057 RESID 24 (G): H 7.493 7.493 7.621 -0.128 RESID 25 (V): N 120.463 120.463 115.537 4.926 RESID 25 (V): HA 4.621 4.621 4.576 0.045 RESID 25 (V): CA 61.523 61.523 59.819 1.704 RESID 25 (V): CB 35.733 35.733 35.546 0.187 RESID 25 (V): H 8.406 8.406 8.148 0.258 RESID 26 (S): N 121.835 121.835 118.273 3.562 RESID 26 (S): HA 4.612 4.612 4.709 -0.097 RESID 26 (S): CA 56.564 56.564 58.357 -1.793 RESID 26 (S): CB 63.858 63.858 63.684 0.173 RESID 26 (S): H 8.545 8.545 8.857 -0.312 RESID 27 (G): N 118.379 118.379 110.294 8.085 RESID 27 (G): CA 47.427 47.427 44.962 2.465 RESID 27 (G): H 8.714 8.714 8.282 0.432 RESID 28 (Q): N 124.776 124.776 122.297 2.479 RESID 28 (Q): HA 4.289 4.289 4.360 -0.071 RESID 28 (Q): CA 54.999 54.999 56.384 -1.385 RESID 28 (Q): CB 29.944 29.944 28.661 1.283 RESID 28 (Q): H 9.208 9.208 8.524 0.684 RESID 29 (Q): N 118.507 118.507 117.605 0.902 RESID 29 (Q): HA 4.572 4.572 4.622 -0.050 RESID 29 (Q): CB 31.386 31.386 31.391 -0.005 RESID 29 (Q): H 8.423 8.423 7.723 0.700 RESID 30 (V): N 126.854 126.854 119.766 7.088 RESID 30 (V): HA 4.556 4.556 4.372 0.184 RESID 30 (V): CA 60.611 60.611 61.280 -0.669 RESID 30 (V): CB 34.293 34.293 35.303 -1.010 RESID 30 (V): H 9.304 9.304 8.386 0.918 RESID 31 (R): N 127.878 127.878 124.739 3.139 RESID 31 (R): HA 4.609 4.609 4.790 -0.181 RESID 31 (R): CA 55.568 55.568 54.674 0.894 RESID 31 (R): CB 31.531 31.531 32.986 -1.455 RESID 31 (R): H 8.683 8.683 9.028 -0.345 RESID 32 (I): N 127.071 127.071 122.526 4.545 RESID 32 (I): CB 40.655 40.655 42.126 -1.470 RESID 32 (I): H 8.958 8.958 8.599 0.359 RESID 33 (G): N 112.801 112.801 113.707 -0.906 RESID 33 (G): CA 44.575 44.575 43.599 0.976 RESID 33 (G): H 9.114 9.114 9.048 0.066 RESID 34 (I): N 125.117 125.117 119.149 5.968 RESID 34 (I): HA 4.803 4.803 4.762 0.041 RESID 34 (I): CA 60.793 60.793 60.251 0.542 RESID 34 (I): CB 41.099 41.099 42.333 -1.234 RESID 34 (I): H 9.566 9.566 8.107 1.459 RESID 35 (N): N 129.274 129.274 123.777 5.497 RESID 35 (N): HA 5.079 5.079 4.945 0.134 RESID 35 (N): CA 52.186 52.186 52.517 -0.331 RESID 35 (N): CB 40.316 40.316 39.838 0.478 RESID 35 (N): H 8.908 8.908 8.691 0.217 RESID 36 (A): N 125.590 125.590 127.129 -1.539 RESID 36 (A): HA 5.062 5.062 5.279 -0.217 RESID 36 (A): CA 49.349 49.349 49.427 -0.078 RESID 36 (A): CB 19.901 19.901 20.956 -1.055 RESID 36 (A): H 8.241 8.241 8.036 0.205 RESID 37 (P): HA 4.405 4.405 4.572 -0.167 RESID 37 (P): CA 62.896 62.896 62.101 0.795 RESID 37 (P): CB 32.402 32.402 32.462 -0.061 RESID 38 (K): N 120.951 120.951 120.640 0.311 RESID 38 (K): HA 3.763 3.763 4.130 -0.367 RESID 38 (K): CA 58.832 58.832 57.553 1.279 RESID 38 (K): CB 31.928 31.928 31.695 0.233 RESID 38 (K): H 8.549 8.549 8.482 0.067 RESID 39 (D): N 113.835 113.835 118.556 -4.721 RESID 39 (D): HA 4.346 4.346 4.489 -0.143 RESID 39 (D): CA 54.069 54.069 54.926 -0.857 RESID 39 (D): CB 39.874 39.874 41.126 -1.252 RESID 39 (D): H 8.126 8.126 8.260 -0.134 RESID 40 (V): N 122.591 122.591 113.927 8.664 RESID 40 (V): HA 3.962 3.962 4.477 -0.515 RESID 40 (V): CA 61.925 61.925 59.779 2.147 RESID 40 (V): CB 31.845 31.845 35.702 -3.857 RESID 40 (V): H 8.002 8.002 7.394 0.608 RESID 41 (A): N 133.626 133.626 125.342 8.284 RESID 41 (A): HA 4.438 4.438 4.965 -0.527 RESID 41 (A): CA 52.191 52.191 51.489 0.703 RESID 41 (A): CB 19.050 19.050 20.267 -1.217 RESID 41 (A): H 8.884 8.884 8.248 0.636 RESID 42 (V): N 124.906 124.906 117.714 7.192 RESID 42 (V): HA 4.402 4.402 4.336 0.066 RESID 42 (V): CA 60.561 60.561 61.854 -1.293 RESID 42 (V): CB 33.611 33.611 32.939 0.672 RESID 42 (V): H 7.812 7.812 7.600 0.212 RESID 43 (H): N 119.082 119.082 123.922 -4.840 RESID 43 (H): HA 5.459 5.459 4.783 0.676 RESID 43 (H): CA 53.943 53.943 55.266 -1.323 RESID 43 (H): CB 37.380 37.380 32.162 5.218 RESID 43 (H): H 8.652 8.652 8.276 0.376 RESID 44 (R): HA 3.949 3.949 4.363 -0.414 RESID 44 (R): CA 58.374 58.374 56.335 2.039 RESID 45 (E): N 126.045 126.045 123.054 2.991 RESID 45 (E): HA 4.344 4.344 3.993 0.351 RESID 45 (E): CA 59.920 59.920 59.714 0.206 RESID 45 (E): CB 30.080 30.080 29.555 0.524 RESID 45 (E): H 7.873 7.873 8.972 -1.099 RESID 46 (E): N 118.418 118.418 118.022 0.396 RESID 46 (E): HA 4.248 4.248 4.148 0.100 RESID 46 (E): CA 58.767 58.767 58.731 0.036 RESID 46 (E): CB 27.225 27.225 29.361 -2.136 RESID 46 (E): H 10.810 10.810 8.499 2.311 RESID 47 (I): N 122.170 122.170 118.037 4.133 RESID 47 (I): HA 3.816 3.816 3.915 -0.099 RESID 47 (I): CA 61.278 61.278 62.187 -0.909 RESID 47 (I): CB 35.483 35.483 38.267 -2.784 RESID 47 (I): H 7.221 7.221 7.689 -0.468 RESID 48 (Y): N 122.213 122.213 122.577 -0.364 RESID 48 (Y): HA 3.653 3.653 4.035 -0.382 RESID 48 (Y): CA 62.020 62.020 62.032 -0.013 RESID 48 (Y): CB 39.050 39.050 38.322 0.728 RESID 48 (Y): H 8.115 8.115 8.756 -0.641 RESID 49 (Q): N 115.426 115.426 116.496 -1.070 RESID 49 (Q): HA 3.846 3.846 3.951 -0.105 RESID 49 (Q): CA 58.445 58.445 58.127 0.319 RESID 49 (Q): CB 28.192 28.192 28.528 -0.336 RESID 49 (Q): H 8.602 8.602 7.830 0.772 RESID 50 (R): N 120.058 120.058 116.480 3.578 RESID 50 (R): HA 3.990 3.990 4.193 -0.203 RESID 50 (R): CA 59.013 59.013 57.221 1.792 RESID 50 (R): CB 30.293 30.293 30.127 0.166 RESID 50 (R): H 7.171 7.171 7.673 -0.502 RESID 51 (I): N 120.766 120.766 118.690 2.076 RESID 51 (I): HA 3.629 3.629 3.757 -0.128 RESID 51 (I): CA 64.305 64.305 62.777 1.528 RESID 51 (I): CB 37.943 37.943 37.309 0.633 RESID 51 (I): H 7.893 7.893 7.289 0.604 RESID 52 (Q): N 119.013 119.013 116.681 2.332 RESID 52 (Q): HA 3.822 3.822 4.135 -0.313 RESID 52 (Q): CA 57.428 57.428 55.898 1.530 RESID 52 (Q): CB 28.280 28.280 27.437 0.843 RESID 52 (Q): H 7.907 7.907 7.455 0.452 RESID 53 (A): N 120.605 120.605 121.260 -0.655 RESID 53 (A): HA 4.186 4.186 4.182 0.004 RESID 53 (A): CA 53.157 53.157 52.822 0.335 RESID 53 (A): CB 18.644 18.644 19.184 -0.540 RESID 53 (A): H 7.592 7.592 7.052 0.540 RESID 54 (G): N 105.866 105.866 105.391 0.475 RESID 54 (G): CA 45.622 45.622 44.928 0.694 RESID 54 (G): H 7.720 7.720 7.557 0.163 RESID 55 (L): N 120.773 120.773 114.948 5.825 RESID 55 (L): HA 4.326 4.326 4.763 -0.437 RESID 55 (L): CA 55.105 55.105 55.234 -0.130 RESID 55 (L): CB 42.247 42.247 42.048 0.199 RESID 55 (L): H 7.697 7.697 7.456 0.241 RESID 56 (T): N 113.079 113.079 111.311 1.768 RESID 56 (T): HA 4.253 4.253 4.141 0.112 RESID 56 (T): CA 61.320 61.320 63.876 -2.556 RESID 56 (T): CB 69.885 69.885 68.754 1.131 RESID 56 (T): H 7.743 7.743 8.034 -0.291 RESID 57 (A): N 127.233 127.233 122.549 4.684 RESID 57 (A): HA 4.503 4.503 4.600 -0.097 RESID 57 (A): CA 50.569 50.569 50.346 0.223 RESID 57 (A): CB 18.294 18.294 19.252 -0.958 RESID 57 (A): H 8.072 8.072 7.440 0.632 RESID 58 (P): HA 4.314 4.314 4.216 0.098 RESID 58 (P): CA 63.364 63.364 64.114 -0.750 RESID 58 (P): CB 31.856 31.856 32.104 -0.248 N HA C CA CB H RESID 3 (I): 5.570 0.327 ----- -0.384 -1.550 1.893 RESID 4 (L): -2.582 -0.168 ----- -1.663 1.403 0.469 RESID 5 (T): 6.217 0.780 ----- -0.975 -0.217 0.766 RESID 6 (R): 1.047 -0.182 ----- 0.604 5.427 0.765 RESID 7 (K): 1.773 0.572 ----- -1.076 -1.877 0.706 RESID 8 (V): -1.583 -0.619 ----- 2.431 1.002 -0.883 RESID 9 (G): 0.727 ----- ----- -0.250 ----- -0.096 RESID 10 (E): -1.250 0.273 ----- 0.148 1.447 -0.149 RESID 11 (S): -0.163 0.612 ----- 0.512 0.614 0.241 RESID 12 (I): 3.629 -0.209 ----- 0.329 0.419 0.348 RESID 13 (N): 5.222 -0.048 ----- 0.854 -0.258 0.853 RESID 14 (I): 2.484 0.015 ----- -0.188 -2.657 -0.058 RESID 15 (G): 0.943 ----- ----- 0.023 ----- 0.497 RESID 16 (D): -0.544 0.209 ----- 1.285 0.967 0.364 RESID 17 (D): -4.427 -0.170 ----- -0.555 -1.178 0.266 RESID 18 (I): -0.944 0.096 ----- -0.020 -2.790 -0.569 RESID 19 (T): 2.451 0.083 ----- -0.490 -0.799 0.547 RESID 20 (I): 2.292 -0.070 ----- -0.344 -1.724 -0.158 RESID 21 (T): 3.481 -0.071 ----- -0.238 0.081 0.555 RESID 22 (I): -3.190 -0.179 ----- -0.116 -3.739 -0.288 RESID 23 (L): -0.732 0.102 ----- -0.426 0.362 0.699 RESID 24 (G): 0.149 ----- ----- 1.057 ----- -0.128 RESID 25 (V): 4.926 0.045 ----- 1.704 0.187 0.258 RESID 26 (S): 3.562 -0.097 ----- -1.793 0.173 -0.312 RESID 27 (G): 8.085 ----- ----- 2.465 ----- 0.432 RESID 28 (Q): 2.479 -0.071 ----- -1.385 1.283 0.684 RESID 29 (Q): 0.902 -0.050 ----- ----- -0.005 0.700 RESID 30 (V): 7.088 0.184 ----- -0.669 -1.010 0.918 RESID 31 (R): 3.139 -0.181 ----- 0.894 -1.455 -0.345 RESID 32 (I): 4.545 ----- ----- ----- -1.470 0.359 RESID 33 (G): -0.906 ----- ----- 0.976 ----- 0.066 RESID 34 (I): 5.968 0.041 ----- 0.542 -1.234 1.459 RESID 35 (N): 5.497 0.134 ----- -0.331 0.478 0.217 RESID 36 (A): -1.539 -0.217 ----- -0.078 -1.055 0.205 RESID 37 (P): ----- -0.167 ----- 0.795 -0.061 ----- RESID 38 (K): 0.311 -0.367 ----- 1.279 0.233 0.067 RESID 39 (D): -4.721 -0.143 ----- -0.857 -1.252 -0.134 RESID 40 (V): 8.664 -0.515 ----- 2.147 -3.857 0.608 RESID 41 (A): 8.284 -0.527 ----- 0.703 -1.217 0.636 RESID 42 (V): 7.192 0.066 ----- -1.293 0.672 0.212 RESID 43 (H): -4.840 0.676 ----- -1.323 5.218 0.376 RESID 44 (R): ----- -0.414 ----- 2.039 ----- ----- RESID 45 (E): 2.991 0.351 ----- 0.206 0.524 -1.099 RESID 46 (E): 0.396 0.100 ----- 0.036 -2.136 2.311 RESID 47 (I): 4.133 -0.099 ----- -0.909 -2.784 -0.468 RESID 48 (Y): -0.364 -0.382 ----- -0.013 0.728 -0.641 RESID 49 (Q): -1.070 -0.105 ----- 0.319 -0.336 0.772 RESID 50 (R): 3.578 -0.203 ----- 1.792 0.166 -0.502 RESID 51 (I): 2.076 -0.128 ----- 1.528 0.633 0.604 RESID 52 (Q): 2.332 -0.313 ----- 1.530 0.843 0.452 RESID 53 (A): -0.655 0.004 ----- 0.335 -0.540 0.540 RESID 54 (G): 0.475 ----- ----- 0.694 ----- 0.163 RESID 55 (L): 5.825 -0.437 ----- -0.130 0.199 0.241 RESID 56 (T): 1.768 0.112 ----- -2.556 1.131 -0.291 RESID 57 (A): 4.684 -0.097 ----- 0.223 -0.958 0.632 RESID 58 (P): ----- 0.098 ----- -0.750 -0.248 ----- DATA CS_STAT_INFO N RMS: 3.847 ppm Count: 54 Average Difference: -1.927 +/- 3.361 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 62 Average Difference: 0.002 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 55 Average Difference: -0.152 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.730 ppm Count: 50 Average Difference: 0.267 +/- 1.727 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 54 Average Difference: -0.289 +/- 0.611 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 126.729 -0.871 RESID 2 (L): HA 4.588 4.588 4.821 -0.233 RESID 2 (L): CA 54.177 54.177 55.101 -0.924 RESID 2 (L): CB 42.383 42.383 42.901 -0.518 RESID 2 (L): H 8.415 8.415 8.494 -0.079 RESID 3 (I): N 130.863 130.863 124.201 6.662 RESID 3 (I): HA 4.853 4.853 4.404 0.449 RESID 3 (I): CA 60.319 60.319 60.994 -0.675 RESID 3 (I): CB 38.051 38.051 39.026 -0.976 RESID 3 (I): H 10.198 10.198 8.305 1.893 RESID 4 (L): N 123.561 123.561 125.946 -2.385 RESID 4 (L): HA 4.543 4.543 4.672 -0.129 RESID 4 (L): CA 52.407 52.407 53.828 -1.421 RESID 4 (L): CB 46.350 46.350 45.022 1.328 RESID 4 (L): H 8.846 8.846 8.275 0.571 RESID 5 (T): N 123.256 123.256 116.892 6.364 RESID 5 (T): HA 5.469 5.469 4.762 0.707 RESID 5 (T): CA 60.415 60.415 61.565 -1.150 RESID 5 (T): CB 69.449 69.449 69.582 -0.133 RESID 5 (T): H 9.094 9.094 8.207 0.887 RESID 6 (R): N 123.316 123.316 123.875 -0.559 RESID 6 (R): HA 4.909 4.909 4.573 0.336 RESID 6 (R): CA 55.056 55.056 55.134 -0.078 RESID 6 (R): CB 38.720 38.720 33.283 5.437 RESID 6 (R): H 9.161 9.161 8.369 0.792 RESID 7 (K): N 122.466 122.466 120.858 1.608 RESID 7 (K): HA 5.213 5.213 4.617 0.596 RESID 7 (K): CA 54.024 54.024 55.199 -1.175 RESID 7 (K): CB 33.909 33.909 35.713 -1.804 RESID 7 (K): H 9.295 9.295 8.548 0.747 RESID 8 (V): N 118.123 118.123 120.287 -2.164 RESID 8 (V): HA 3.278 3.278 3.996 -0.718 RESID 8 (V): CA 65.914 65.914 63.217 2.697 RESID 8 (V): CB 31.589 31.589 31.094 0.495 RESID 8 (V): H 7.576 7.576 8.344 -0.768 RESID 9 (G): N 116.005 116.005 114.766 1.239 RESID 9 (G): CA 44.582 44.582 44.869 -0.287 RESID 9 (G): H 9.255 9.255 9.198 0.057 RESID 10 (E): N 119.485 119.485 119.483 0.002 RESID 10 (E): HA 4.882 4.882 4.782 0.100 RESID 10 (E): CA 55.692 55.692 54.144 1.548 RESID 10 (E): CB 32.583 32.583 33.084 -0.500 RESID 10 (E): H 8.364 8.364 7.894 0.470 RESID 11 (S): N 112.365 112.365 113.377 -1.012 RESID 11 (S): HA 5.866 5.866 5.347 0.519 RESID 11 (S): CA 57.942 57.942 57.109 0.833 RESID 11 (S): CB 67.035 67.035 66.050 0.985 RESID 11 (S): H 8.620 8.620 8.364 0.256 RESID 12 (I): N 124.398 124.398 120.477 3.921 RESID 12 (I): HA 4.342 4.342 4.514 -0.172 RESID 12 (I): CA 59.899 59.899 59.255 0.644 RESID 12 (I): CB 42.791 42.791 42.343 0.449 RESID 12 (I): H 9.260 9.260 8.868 0.392 RESID 13 (N): N 126.218 126.218 121.027 5.191 RESID 13 (N): HA 5.024 5.024 5.103 -0.079 RESID 13 (N): CA 53.319 53.319 52.484 0.835 RESID 13 (N): CB 41.462 41.462 41.704 -0.242 RESID 13 (N): H 9.364 9.364 8.507 0.857 RESID 14 (I): N 123.971 123.971 121.522 2.449 RESID 14 (I): HA 4.456 4.456 4.449 0.007 RESID 14 (I): CA 60.571 60.571 60.732 -0.161 RESID 14 (I): CB 38.524 38.524 41.313 -2.789 RESID 14 (I): H 8.451 8.451 8.461 -0.010 RESID 15 (G): N 115.306 115.306 114.042 1.264 RESID 15 (G): CA 46.060 46.060 46.015 0.045 RESID 15 (G): H 9.075 9.075 8.576 0.499 RESID 16 (D): N 120.409 120.409 120.882 -0.473 RESID 16 (D): HA 4.909 4.909 4.702 0.207 RESID 16 (D): CA 55.357 55.357 54.078 1.279 RESID 16 (D): CB 42.270 42.270 41.303 0.967 RESID 16 (D): H 8.713 8.713 8.340 0.373 RESID 17 (D): N 115.565 115.565 119.985 -4.420 RESID 17 (D): HA 4.729 4.729 4.899 -0.170 RESID 17 (D): CA 54.123 54.123 54.644 -0.521 RESID 17 (D): CB 42.518 42.518 43.688 -1.170 RESID 17 (D): H 8.149 8.149 7.904 0.245 RESID 18 (I): N 118.660 118.660 119.738 -1.078 RESID 18 (I): HA 5.178 5.178 5.119 0.059 RESID 18 (I): CA 60.154 60.154 60.128 0.026 RESID 18 (I): CB 39.612 39.612 42.307 -2.695 RESID 18 (I): H 7.181 7.181 7.740 -0.559 RESID 19 (T): N 122.893 122.893 120.616 2.277 RESID 19 (T): HA 5.104 5.104 5.069 0.035 RESID 19 (T): CA 60.949 60.949 61.392 -0.443 RESID 19 (T): CB 71.669 71.669 72.501 -0.832 RESID 19 (T): H 8.922 8.922 8.431 0.491 RESID 20 (I): N 123.852 123.852 121.731 2.121 RESID 20 (I): HA 4.841 4.841 4.898 -0.057 RESID 20 (I): CA 58.930 58.930 58.971 -0.041 RESID 20 (I): CB 40.300 40.300 41.763 -1.463 RESID 20 (I): H 8.930 8.930 9.188 -0.258 RESID 21 (T): N 123.855 123.855 120.741 3.114 RESID 21 (T): HA 4.821 4.821 4.906 -0.085 RESID 21 (T): CA 61.436 61.436 62.078 -0.642 RESID 21 (T): CB 71.939 71.939 71.593 0.346 RESID 21 (T): H 9.372 9.372 8.760 0.612 RESID 22 (I): N 125.561 125.561 128.544 -2.983 RESID 22 (I): HA 4.092 4.092 4.380 -0.288 RESID 22 (I): CA 59.103 59.103 58.630 0.473 RESID 22 (I): CB 33.852 33.852 37.711 -3.859 RESID 22 (I): H 8.107 8.107 8.498 -0.391 RESID 23 (L): N 129.208 129.208 129.768 -0.560 RESID 23 (L): HA 4.267 4.267 4.196 0.071 RESID 23 (L): CA 55.490 55.490 55.870 -0.380 RESID 23 (L): CB 42.233 42.233 41.797 0.436 RESID 23 (L): H 8.910 8.910 8.177 0.733 RESID 24 (G): N 104.396 104.396 104.456 -0.060 RESID 24 (G): CA 45.968 45.968 44.746 1.222 RESID 24 (G): H 7.493 7.493 7.590 -0.097 RESID 25 (V): N 120.463 120.463 115.156 5.307 RESID 25 (V): HA 4.621 4.621 4.588 0.033 RESID 25 (V): CA 61.523 61.523 59.400 2.123 RESID 25 (V): CB 35.733 35.733 35.026 0.707 RESID 25 (V): H 8.406 8.406 8.130 0.276 RESID 26 (S): N 121.835 121.835 117.467 4.368 RESID 26 (S): HA 4.612 4.612 4.756 -0.144 RESID 26 (S): CA 56.564 56.564 58.191 -1.627 RESID 26 (S): CB 63.858 63.858 63.980 -0.122 RESID 26 (S): H 8.545 8.545 9.001 -0.456 RESID 27 (G): N 118.379 118.379 109.924 8.455 RESID 27 (G): CA 47.427 47.427 44.910 2.518 RESID 27 (G): H 8.714 8.714 8.279 0.435 RESID 28 (Q): N 124.776 124.776 122.101 2.675 RESID 28 (Q): HA 4.289 4.289 4.335 -0.046 RESID 28 (Q): CA 54.999 54.999 56.535 -1.536 RESID 28 (Q): CB 29.944 29.944 28.628 1.315 RESID 28 (Q): H 9.208 9.208 8.526 0.682 RESID 29 (Q): N 118.507 118.507 117.544 0.963 RESID 29 (Q): HA 4.572 4.572 4.591 -0.019 RESID 29 (Q): CB 31.386 31.386 31.137 0.249 RESID 29 (Q): H 8.423 8.423 7.646 0.777 RESID 30 (V): N 126.854 126.854 120.353 6.501 RESID 30 (V): HA 4.556 4.556 4.332 0.224 RESID 30 (V): CA 60.611 60.611 61.343 -0.732 RESID 30 (V): CB 34.293 34.293 35.362 -1.069 RESID 30 (V): H 9.304 9.304 8.392 0.912 RESID 31 (R): N 127.878 127.878 125.692 2.186 RESID 31 (R): HA 4.609 4.609 4.826 -0.217 RESID 31 (R): CA 55.568 55.568 54.997 0.571 RESID 31 (R): CB 31.531 31.531 33.141 -1.610 RESID 31 (R): H 8.683 8.683 8.995 -0.312 RESID 32 (I): N 127.071 127.071 123.396 3.675 RESID 32 (I): CB 40.655 40.655 42.508 -1.853 RESID 32 (I): H 8.958 8.958 8.534 0.424 RESID 33 (G): N 112.801 112.801 112.368 0.433 RESID 33 (G): CA 44.575 44.575 43.622 0.953 RESID 33 (G): H 9.114 9.114 8.995 0.119 RESID 34 (I): N 125.117 125.117 118.979 6.138 RESID 34 (I): HA 4.803 4.803 4.726 0.077 RESID 34 (I): CA 60.793 60.793 60.307 0.486 RESID 34 (I): CB 41.099 41.099 42.304 -1.205 RESID 34 (I): H 9.566 9.566 8.116 1.450 RESID 35 (N): N 129.274 129.274 123.846 5.428 RESID 35 (N): HA 5.079 5.079 4.944 0.135 RESID 35 (N): CA 52.186 52.186 52.595 -0.409 RESID 35 (N): CB 40.316 40.316 39.926 0.390 RESID 35 (N): H 8.908 8.908 8.661 0.247 RESID 36 (A): N 125.590 125.590 127.158 -1.568 RESID 36 (A): HA 5.062 5.062 5.302 -0.240 RESID 36 (A): CA 49.349 49.349 49.359 -0.011 RESID 36 (A): CB 19.901 19.901 21.019 -1.118 RESID 36 (A): H 8.241 8.241 8.052 0.189 RESID 37 (P): HA 4.405 4.405 4.576 -0.171 RESID 37 (P): CA 62.896 62.896 62.087 0.809 RESID 37 (P): CB 32.402 32.402 32.473 -0.071 RESID 38 (K): N 120.951 120.951 120.543 0.408 RESID 38 (K): HA 3.763 3.763 4.124 -0.361 RESID 38 (K): CA 58.832 58.832 57.524 1.308 RESID 38 (K): CB 31.928 31.928 31.665 0.263 RESID 38 (K): H 8.549 8.549 8.480 0.069 RESID 39 (D): N 113.835 113.835 118.566 -4.731 RESID 39 (D): HA 4.346 4.346 4.490 -0.144 RESID 39 (D): CA 54.069 54.069 54.879 -0.810 RESID 39 (D): CB 39.874 39.874 41.114 -1.240 RESID 39 (D): H 8.126 8.126 8.266 -0.140 RESID 40 (V): N 122.591 122.591 114.125 8.466 RESID 40 (V): HA 3.962 3.962 4.467 -0.505 RESID 40 (V): CA 61.925 61.925 59.783 2.142 RESID 40 (V): CB 31.845 31.845 35.634 -3.789 RESID 40 (V): H 8.002 8.002 7.375 0.627 RESID 41 (A): N 133.626 133.626 126.141 7.485 RESID 41 (A): HA 4.438 4.438 4.936 -0.498 RESID 41 (A): CA 52.191 52.191 51.447 0.745 RESID 41 (A): CB 19.050 19.050 20.108 -1.058 RESID 41 (A): H 8.884 8.884 8.246 0.638 RESID 42 (V): N 124.906 124.906 118.080 6.826 RESID 42 (V): HA 4.402 4.402 4.389 0.013 RESID 42 (V): CA 60.561 60.561 61.721 -1.160 RESID 42 (V): CB 33.611 33.611 32.660 0.951 RESID 42 (V): H 7.812 7.812 7.771 0.041 RESID 43 (H): N 119.082 119.082 123.894 -4.812 RESID 43 (H): HA 5.459 5.459 4.782 0.677 RESID 43 (H): CA 53.943 53.943 55.397 -1.454 RESID 43 (H): CB 37.380 37.380 32.189 5.191 RESID 43 (H): H 8.652 8.652 8.323 0.329 RESID 44 (R): HA 3.949 3.949 4.362 -0.413 RESID 44 (R): CA 58.374 58.374 56.078 2.296 RESID 45 (E): N 126.045 126.045 123.027 3.018 RESID 45 (E): HA 4.344 4.344 4.045 0.299 RESID 45 (E): CA 59.920 59.920 59.820 0.100 RESID 45 (E): CB 30.080 30.080 29.474 0.606 RESID 45 (E): H 7.873 7.873 8.996 -1.123 RESID 46 (E): N 118.418 118.418 118.262 0.156 RESID 46 (E): HA 4.248 4.248 4.204 0.044 RESID 46 (E): CA 58.767 58.767 58.372 0.395 RESID 46 (E): CB 27.225 27.225 29.434 -2.209 RESID 46 (E): H 10.810 10.810 8.507 2.303 RESID 47 (I): N 122.170 122.170 119.824 2.346 RESID 47 (I): HA 3.816 3.816 3.976 -0.160 RESID 47 (I): CA 61.278 61.278 62.210 -0.932 RESID 47 (I): CB 35.483 35.483 38.599 -3.116 RESID 47 (I): H 7.221 7.221 7.677 -0.456 RESID 48 (Y): N 122.213 122.213 122.291 -0.078 RESID 48 (Y): HA 3.653 3.653 3.944 -0.291 RESID 48 (Y): CA 62.020 62.020 61.967 0.053 RESID 48 (Y): CB 39.050 39.050 38.334 0.716 RESID 48 (Y): H 8.115 8.115 8.877 -0.762 RESID 49 (Q): N 115.426 115.426 116.387 -0.961 RESID 49 (Q): HA 3.846 3.846 3.943 -0.097 RESID 49 (Q): CA 58.445 58.445 58.060 0.385 RESID 49 (Q): CB 28.192 28.192 28.517 -0.325 RESID 49 (Q): H 8.602 8.602 7.847 0.755 RESID 50 (R): N 120.058 120.058 116.534 3.524 RESID 50 (R): HA 3.990 3.990 4.179 -0.189 RESID 50 (R): CA 59.013 59.013 57.258 1.755 RESID 50 (R): CB 30.293 30.293 30.117 0.176 RESID 50 (R): H 7.171 7.171 7.666 -0.495 RESID 51 (I): N 120.766 120.766 118.571 2.195 RESID 51 (I): HA 3.629 3.629 3.732 -0.103 RESID 51 (I): CA 64.305 64.305 62.670 1.635 RESID 51 (I): CB 37.943 37.943 37.258 0.685 RESID 51 (I): H 7.893 7.893 7.302 0.591 RESID 52 (Q): N 119.013 119.013 116.205 2.808 RESID 52 (Q): HA 3.822 3.822 4.079 -0.257 RESID 52 (Q): CA 57.428 57.428 55.423 2.005 RESID 52 (Q): CB 28.280 28.280 27.489 0.791 RESID 52 (Q): H 7.907 7.907 7.391 0.516 RESID 53 (A): N 120.605 120.605 121.192 -0.587 RESID 53 (A): HA 4.186 4.186 4.165 0.021 RESID 53 (A): CA 53.157 53.157 52.844 0.313 RESID 53 (A): CB 18.644 18.644 19.142 -0.499 RESID 53 (A): H 7.592 7.592 7.054 0.538 RESID 54 (G): N 105.866 105.866 105.118 0.748 RESID 54 (G): CA 45.622 45.622 44.879 0.743 RESID 54 (G): H 7.720 7.720 7.586 0.134 RESID 55 (L): N 120.773 120.773 114.919 5.854 RESID 55 (L): HA 4.326 4.326 4.767 -0.441 RESID 55 (L): CA 55.105 55.105 55.005 0.099 RESID 55 (L): CB 42.247 42.247 42.382 -0.134 RESID 55 (L): H 7.697 7.697 7.457 0.240 RESID 56 (T): N 113.079 113.079 111.493 1.586 RESID 56 (T): HA 4.253 4.253 4.111 0.142 RESID 56 (T): CA 61.320 61.320 64.066 -2.746 RESID 56 (T): CB 69.885 69.885 68.782 1.103 RESID 56 (T): H 7.743 7.743 8.127 -0.384 RESID 57 (A): N 127.233 127.233 123.738 3.495 RESID 57 (A): HA 4.503 4.503 4.596 -0.093 RESID 57 (A): CA 50.569 50.569 50.195 0.374 RESID 57 (A): CB 18.294 18.294 19.325 -1.030 RESID 57 (A): H 8.072 8.072 7.648 0.424 RESID 58 (P): HA 4.314 4.314 4.359 -0.045 RESID 58 (P): CA 63.364 63.364 62.260 1.104 RESID 58 (P): CB 31.856 31.856 32.392 -0.536 N HA C CA CB H RESID 3 (I): 6.662 0.449 ----- -0.675 -0.976 1.893 RESID 4 (L): -2.385 -0.129 ----- -1.421 1.328 0.571 RESID 5 (T): 6.364 0.707 ----- -1.150 -0.133 0.887 RESID 6 (R): -0.559 0.336 ----- -0.078 5.437 0.792 RESID 7 (K): 1.608 0.596 ----- -1.175 -1.804 0.747 RESID 8 (V): -2.164 -0.718 ----- 2.697 0.495 -0.768 RESID 9 (G): 1.239 ----- ----- -0.287 ----- 0.057 RESID 10 (E): 0.002 0.100 ----- 1.548 -0.500 0.470 RESID 11 (S): -1.012 0.519 ----- 0.833 0.985 0.256 RESID 12 (I): 3.921 -0.172 ----- 0.644 0.449 0.392 RESID 13 (N): 5.191 -0.079 ----- 0.835 -0.242 0.857 RESID 14 (I): 2.449 0.007 ----- -0.161 -2.789 -0.010 RESID 15 (G): 1.264 ----- ----- 0.045 ----- 0.499 RESID 16 (D): -0.473 0.207 ----- 1.279 0.967 0.373 RESID 17 (D): -4.420 -0.170 ----- -0.521 -1.170 0.245 RESID 18 (I): -1.078 0.059 ----- 0.026 -2.695 -0.559 RESID 19 (T): 2.277 0.035 ----- -0.443 -0.832 0.491 RESID 20 (I): 2.121 -0.057 ----- -0.041 -1.463 -0.258 RESID 21 (T): 3.114 -0.085 ----- -0.642 0.346 0.612 RESID 22 (I): -2.983 -0.288 ----- 0.473 -3.859 -0.391 RESID 23 (L): -0.560 0.071 ----- -0.380 0.436 0.733 RESID 24 (G): -0.060 ----- ----- 1.222 ----- -0.097 RESID 25 (V): 5.307 0.033 ----- 2.123 0.707 0.276 RESID 26 (S): 4.368 -0.144 ----- -1.627 -0.122 -0.456 RESID 27 (G): 8.455 ----- ----- 2.518 ----- 0.435 RESID 28 (Q): 2.675 -0.046 ----- -1.536 1.315 0.682 RESID 29 (Q): 0.963 -0.019 ----- ----- 0.249 0.777 RESID 30 (V): 6.501 0.224 ----- -0.732 -1.069 0.912 RESID 31 (R): 2.186 -0.217 ----- 0.571 -1.610 -0.312 RESID 32 (I): 3.675 ----- ----- ----- -1.853 0.424 RESID 33 (G): 0.433 ----- ----- 0.953 ----- 0.119 RESID 34 (I): 6.138 0.077 ----- 0.486 -1.205 1.450 RESID 35 (N): 5.428 0.135 ----- -0.409 0.390 0.247 RESID 36 (A): -1.568 -0.240 ----- -0.011 -1.118 0.189 RESID 37 (P): ----- -0.171 ----- 0.809 -0.071 ----- RESID 38 (K): 0.408 -0.361 ----- 1.308 0.263 0.069 RESID 39 (D): -4.731 -0.144 ----- -0.810 -1.240 -0.140 RESID 40 (V): 8.466 -0.505 ----- 2.142 -3.789 0.627 RESID 41 (A): 7.485 -0.498 ----- 0.745 -1.058 0.638 RESID 42 (V): 6.826 0.013 ----- -1.160 0.951 0.041 RESID 43 (H): -4.812 0.677 ----- -1.454 5.191 0.329 RESID 44 (R): ----- -0.413 ----- 2.296 ----- ----- RESID 45 (E): 3.018 0.299 ----- 0.100 0.606 -1.123 RESID 46 (E): 0.156 0.044 ----- 0.395 -2.209 2.303 RESID 47 (I): 2.346 -0.160 ----- -0.932 -3.116 -0.456 RESID 48 (Y): -0.078 -0.291 ----- 0.053 0.716 -0.762 RESID 49 (Q): -0.961 -0.097 ----- 0.385 -0.325 0.755 RESID 50 (R): 3.524 -0.189 ----- 1.755 0.176 -0.495 RESID 51 (I): 2.195 -0.103 ----- 1.635 0.685 0.591 RESID 52 (Q): 2.808 -0.257 ----- 2.005 0.791 0.516 RESID 53 (A): -0.587 0.021 ----- 0.313 -0.499 0.538 RESID 54 (G): 0.748 ----- ----- 0.743 ----- 0.134 RESID 55 (L): 5.854 -0.441 ----- 0.099 -0.134 0.240 RESID 56 (T): 1.586 0.142 ----- -2.746 1.103 -0.384 RESID 57 (A): 3.495 -0.093 ----- 0.374 -1.030 0.424 RESID 58 (P): ----- -0.045 ----- 1.104 -0.536 ----- DATA CS_STAT_INFO N RMS: 3.773 ppm Count: 54 Average Difference: -1.888 +/- 3.297 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 62 Average Difference: 0.002 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 55 Average Difference: -0.240 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 1.730 ppm Count: 50 Average Difference: 0.288 +/- 1.724 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 54 Average Difference: -0.302 +/- 0.617 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 127.269 -1.411 RESID 2 (L): HA 4.588 4.588 4.937 -0.349 RESID 2 (L): CA 54.177 54.177 54.477 -0.300 RESID 2 (L): CB 42.383 42.383 43.446 -1.063 RESID 2 (L): H 8.415 8.415 8.578 -0.163 RESID 3 (I): N 130.863 130.863 125.197 5.666 RESID 3 (I): HA 4.853 4.853 4.523 0.330 RESID 3 (I): CA 60.319 60.319 60.691 -0.372 RESID 3 (I): CB 38.051 38.051 39.674 -1.623 RESID 3 (I): H 10.198 10.198 8.298 1.900 RESID 4 (L): N 123.561 123.561 125.770 -2.209 RESID 4 (L): HA 4.543 4.543 4.677 -0.134 RESID 4 (L): CA 52.407 52.407 53.857 -1.450 RESID 4 (L): CB 46.350 46.350 44.907 1.442 RESID 4 (L): H 8.846 8.846 8.269 0.577 RESID 5 (T): N 123.256 123.256 116.584 6.672 RESID 5 (T): HA 5.469 5.469 4.740 0.729 RESID 5 (T): CA 60.415 60.415 61.548 -1.133 RESID 5 (T): CB 69.449 69.449 69.722 -0.273 RESID 5 (T): H 9.094 9.094 8.225 0.869 RESID 6 (R): N 123.316 123.316 123.770 -0.454 RESID 6 (R): HA 4.909 4.909 4.593 0.316 RESID 6 (R): CA 55.056 55.056 55.025 0.031 RESID 6 (R): CB 38.720 38.720 33.055 5.665 RESID 6 (R): H 9.161 9.161 8.437 0.724 RESID 7 (K): N 122.466 122.466 120.942 1.524 RESID 7 (K): HA 5.213 5.213 4.612 0.601 RESID 7 (K): CA 54.024 54.024 55.244 -1.220 RESID 7 (K): CB 33.909 33.909 35.697 -1.788 RESID 7 (K): H 9.295 9.295 8.562 0.733 RESID 8 (V): N 118.123 118.123 120.493 -2.370 RESID 8 (V): HA 3.278 3.278 4.010 -0.732 RESID 8 (V): CA 65.914 65.914 63.261 2.653 RESID 8 (V): CB 31.589 31.589 31.060 0.529 RESID 8 (V): H 7.576 7.576 8.361 -0.785 RESID 9 (G): N 116.005 116.005 114.835 1.170 RESID 9 (G): CA 44.582 44.582 44.841 -0.259 RESID 9 (G): H 9.255 9.255 9.252 0.003 RESID 10 (E): N 119.485 119.485 119.620 -0.135 RESID 10 (E): HA 4.882 4.882 4.812 0.070 RESID 10 (E): CA 55.692 55.692 54.240 1.452 RESID 10 (E): CB 32.583 32.583 32.596 -0.013 RESID 10 (E): H 8.364 8.364 7.927 0.437 RESID 11 (S): N 112.365 112.365 113.689 -1.324 RESID 11 (S): HA 5.866 5.866 5.369 0.497 RESID 11 (S): CA 57.942 57.942 57.209 0.733 RESID 11 (S): CB 67.035 67.035 66.296 0.739 RESID 11 (S): H 8.620 8.620 8.408 0.212 RESID 12 (I): N 124.398 124.398 120.029 4.369 RESID 12 (I): HA 4.342 4.342 4.510 -0.168 RESID 12 (I): CA 59.899 59.899 60.219 -0.320 RESID 12 (I): CB 42.791 42.791 43.017 -0.226 RESID 12 (I): H 9.260 9.260 8.862 0.398 RESID 13 (N): N 126.218 126.218 121.486 4.732 RESID 13 (N): HA 5.024 5.024 5.142 -0.118 RESID 13 (N): CA 53.319 53.319 52.168 1.151 RESID 13 (N): CB 41.462 41.462 41.806 -0.344 RESID 13 (N): H 9.364 9.364 8.425 0.939 RESID 14 (I): N 123.971 123.971 120.898 3.073 RESID 14 (I): HA 4.456 4.456 4.398 0.058 RESID 14 (I): CA 60.571 60.571 60.799 -0.228 RESID 14 (I): CB 38.524 38.524 41.329 -2.805 RESID 14 (I): H 8.451 8.451 8.458 -0.007 RESID 15 (G): N 115.306 115.306 114.362 0.944 RESID 15 (G): CA 46.060 46.060 46.042 0.018 RESID 15 (G): H 9.075 9.075 8.577 0.498 RESID 16 (D): N 120.409 120.409 120.976 -0.567 RESID 16 (D): HA 4.909 4.909 4.702 0.207 RESID 16 (D): CA 55.357 55.357 54.072 1.286 RESID 16 (D): CB 42.270 42.270 41.305 0.965 RESID 16 (D): H 8.713 8.713 8.341 0.372 RESID 17 (D): N 115.565 115.565 119.978 -4.413 RESID 17 (D): HA 4.729 4.729 4.898 -0.169 RESID 17 (D): CA 54.123 54.123 54.674 -0.551 RESID 17 (D): CB 42.518 42.518 43.720 -1.202 RESID 17 (D): H 8.149 8.149 7.863 0.286 RESID 18 (I): N 118.660 118.660 119.661 -1.001 RESID 18 (I): HA 5.178 5.178 5.083 0.095 RESID 18 (I): CA 60.154 60.154 60.383 -0.229 RESID 18 (I): CB 39.612 39.612 42.339 -2.727 RESID 18 (I): H 7.181 7.181 7.714 -0.533 RESID 19 (T): N 122.893 122.893 120.470 2.423 RESID 19 (T): HA 5.104 5.104 5.003 0.101 RESID 19 (T): CA 60.949 60.949 61.366 -0.417 RESID 19 (T): CB 71.669 71.669 72.156 -0.488 RESID 19 (T): H 8.922 8.922 8.447 0.475 RESID 20 (I): N 123.852 123.852 121.355 2.497 RESID 20 (I): HA 4.841 4.841 4.980 -0.139 RESID 20 (I): CA 58.930 58.930 58.943 -0.013 RESID 20 (I): CB 40.300 40.300 41.982 -1.682 RESID 20 (I): H 8.930 8.930 9.150 -0.220 RESID 21 (T): N 123.855 123.855 120.358 3.497 RESID 21 (T): HA 4.821 4.821 4.944 -0.123 RESID 21 (T): CA 61.436 61.436 61.768 -0.332 RESID 21 (T): CB 71.939 71.939 71.943 -0.004 RESID 21 (T): H 9.372 9.372 8.702 0.670 RESID 22 (I): N 125.561 125.561 128.737 -3.176 RESID 22 (I): HA 4.092 4.092 4.400 -0.308 RESID 22 (I): CA 59.103 59.103 58.511 0.592 RESID 22 (I): CB 33.852 33.852 37.527 -3.675 RESID 22 (I): H 8.107 8.107 8.533 -0.426 RESID 23 (L): N 129.208 129.208 129.678 -0.470 RESID 23 (L): HA 4.267 4.267 4.204 0.063 RESID 23 (L): CA 55.490 55.490 55.856 -0.366 RESID 23 (L): CB 42.233 42.233 41.796 0.437 RESID 23 (L): H 8.910 8.910 8.183 0.727 RESID 24 (G): N 104.396 104.396 104.355 0.041 RESID 24 (G): CA 45.968 45.968 44.857 1.111 RESID 24 (G): H 7.493 7.493 7.627 -0.134 RESID 25 (V): N 120.463 120.463 116.474 3.989 RESID 25 (V): HA 4.621 4.621 4.664 -0.043 RESID 25 (V): CA 61.523 61.523 58.560 2.963 RESID 25 (V): CB 35.733 35.733 35.121 0.612 RESID 25 (V): H 8.406 8.406 8.190 0.216 RESID 26 (S): N 121.835 121.835 117.386 4.449 RESID 26 (S): HA 4.612 4.612 4.675 -0.063 RESID 26 (S): CA 56.564 56.564 58.062 -1.498 RESID 26 (S): CB 63.858 63.858 63.156 0.702 RESID 26 (S): H 8.545 8.545 8.931 -0.386 RESID 27 (G): N 118.379 118.379 110.210 8.169 RESID 27 (G): CA 47.427 47.427 44.932 2.495 RESID 27 (G): H 8.714 8.714 8.327 0.387 RESID 28 (Q): N 124.776 124.776 122.116 2.660 RESID 28 (Q): HA 4.289 4.289 4.352 -0.063 RESID 28 (Q): CA 54.999 54.999 56.440 -1.440 RESID 28 (Q): CB 29.944 29.944 28.602 1.342 RESID 28 (Q): H 9.208 9.208 8.532 0.676 RESID 29 (Q): N 118.507 118.507 117.556 0.951 RESID 29 (Q): HA 4.572 4.572 4.601 -0.029 RESID 29 (Q): CB 31.386 31.386 31.404 -0.018 RESID 29 (Q): H 8.423 8.423 7.678 0.745 RESID 30 (V): N 126.854 126.854 120.267 6.587 RESID 30 (V): HA 4.556 4.556 4.333 0.223 RESID 30 (V): CA 60.611 60.611 61.139 -0.528 RESID 30 (V): CB 34.293 34.293 35.060 -0.767 RESID 30 (V): H 9.304 9.304 8.307 0.997 RESID 31 (R): N 127.878 127.878 125.748 2.130 RESID 31 (R): HA 4.609 4.609 4.803 -0.194 RESID 31 (R): CA 55.568 55.568 55.030 0.538 RESID 31 (R): CB 31.531 31.531 33.239 -1.708 RESID 31 (R): H 8.683 8.683 8.955 -0.272 RESID 32 (I): N 127.071 127.071 123.603 3.468 RESID 32 (I): CB 40.655 40.655 42.384 -1.729 RESID 32 (I): H 8.958 8.958 8.548 0.410 RESID 33 (G): N 112.801 112.801 112.924 -0.123 RESID 33 (G): CA 44.575 44.575 43.635 0.940 RESID 33 (G): H 9.114 9.114 9.010 0.104 RESID 34 (I): N 125.117 125.117 119.082 6.035 RESID 34 (I): HA 4.803 4.803 4.736 0.067 RESID 34 (I): CA 60.793 60.793 60.304 0.489 RESID 34 (I): CB 41.099 41.099 42.270 -1.171 RESID 34 (I): H 9.566 9.566 8.110 1.456 RESID 35 (N): N 129.274 129.274 123.921 5.353 RESID 35 (N): HA 5.079 5.079 4.939 0.140 RESID 35 (N): CA 52.186 52.186 52.623 -0.437 RESID 35 (N): CB 40.316 40.316 39.919 0.397 RESID 35 (N): H 8.908 8.908 8.645 0.263 RESID 36 (A): N 125.590 125.590 127.005 -1.415 RESID 36 (A): HA 5.062 5.062 5.306 -0.244 RESID 36 (A): CA 49.349 49.349 49.281 0.068 RESID 36 (A): CB 19.901 19.901 21.009 -1.107 RESID 36 (A): H 8.241 8.241 8.036 0.205 RESID 37 (P): HA 4.405 4.405 4.561 -0.156 RESID 37 (P): CA 62.896 62.896 62.155 0.741 RESID 37 (P): CB 32.402 32.402 32.470 -0.068 RESID 38 (K): N 120.951 120.951 120.650 0.301 RESID 38 (K): HA 3.763 3.763 4.137 -0.374 RESID 38 (K): CA 58.832 58.832 57.669 1.163 RESID 38 (K): CB 31.928 31.928 31.732 0.196 RESID 38 (K): H 8.549 8.549 8.566 -0.017 RESID 39 (D): N 113.835 113.835 118.923 -5.088 RESID 39 (D): HA 4.346 4.346 4.493 -0.147 RESID 39 (D): CA 54.069 54.069 55.181 -1.112 RESID 39 (D): CB 39.874 39.874 40.978 -1.105 RESID 39 (D): H 8.126 8.126 8.391 -0.265 RESID 40 (V): N 122.591 122.591 114.746 7.845 RESID 40 (V): HA 3.962 3.962 4.427 -0.465 RESID 40 (V): CA 61.925 61.925 59.791 2.134 RESID 40 (V): CB 31.845 31.845 35.131 -3.286 RESID 40 (V): H 8.002 8.002 7.509 0.493 RESID 41 (A): N 133.626 133.626 126.622 7.004 RESID 41 (A): HA 4.438 4.438 4.917 -0.479 RESID 41 (A): CA 52.191 52.191 51.300 0.891 RESID 41 (A): CB 19.050 19.050 19.977 -0.927 RESID 41 (A): H 8.884 8.884 8.265 0.619 RESID 42 (V): N 124.906 124.906 118.071 6.835 RESID 42 (V): HA 4.402 4.402 4.373 0.029 RESID 42 (V): CA 60.561 60.561 60.875 -0.314 RESID 42 (V): CB 33.611 33.611 32.748 0.863 RESID 42 (V): H 7.812 7.812 7.676 0.136 RESID 43 (H): N 119.082 119.082 123.896 -4.814 RESID 43 (H): HA 5.459 5.459 4.778 0.681 RESID 43 (H): CA 53.943 53.943 55.150 -1.207 RESID 43 (H): CB 37.380 37.380 31.881 5.499 RESID 43 (H): H 8.652 8.652 8.192 0.460 RESID 44 (R): HA 3.949 3.949 4.340 -0.391 RESID 44 (R): CA 58.374 58.374 55.966 2.408 RESID 45 (E): N 126.045 126.045 122.222 3.823 RESID 45 (E): HA 4.344 4.344 4.069 0.275 RESID 45 (E): CA 59.920 59.920 59.559 0.361 RESID 45 (E): CB 30.080 30.080 29.432 0.648 RESID 45 (E): H 7.873 7.873 8.946 -1.073 RESID 46 (E): N 118.418 118.418 118.042 0.376 RESID 46 (E): HA 4.248 4.248 4.184 0.064 RESID 46 (E): CA 58.767 58.767 58.880 -0.114 RESID 46 (E): CB 27.225 27.225 29.305 -2.079 RESID 46 (E): H 10.810 10.810 8.554 2.256 RESID 47 (I): N 122.170 122.170 118.566 3.604 RESID 47 (I): HA 3.816 3.816 4.015 -0.199 RESID 47 (I): CA 61.278 61.278 62.090 -0.812 RESID 47 (I): CB 35.483 35.483 38.627 -3.144 RESID 47 (I): H 7.221 7.221 7.589 -0.368 RESID 48 (Y): N 122.213 122.213 122.416 -0.203 RESID 48 (Y): HA 3.653 3.653 3.975 -0.322 RESID 48 (Y): CA 62.020 62.020 61.959 0.061 RESID 48 (Y): CB 39.050 39.050 38.285 0.765 RESID 48 (Y): H 8.115 8.115 8.894 -0.779 RESID 49 (Q): N 115.426 115.426 116.376 -0.950 RESID 49 (Q): HA 3.846 3.846 3.940 -0.094 RESID 49 (Q): CA 58.445 58.445 58.032 0.413 RESID 49 (Q): CB 28.192 28.192 28.547 -0.355 RESID 49 (Q): H 8.602 8.602 7.816 0.786 RESID 50 (R): N 120.058 120.058 116.515 3.543 RESID 50 (R): HA 3.990 3.990 4.172 -0.182 RESID 50 (R): CA 59.013 59.013 57.226 1.787 RESID 50 (R): CB 30.293 30.293 30.155 0.138 RESID 50 (R): H 7.171 7.171 7.646 -0.475 RESID 51 (I): N 120.766 120.766 118.532 2.234 RESID 51 (I): HA 3.629 3.629 3.754 -0.125 RESID 51 (I): CA 64.305 64.305 62.737 1.568 RESID 51 (I): CB 37.943 37.943 37.315 0.628 RESID 51 (I): H 7.893 7.893 7.078 0.815 RESID 52 (Q): N 119.013 119.013 117.514 1.499 RESID 52 (Q): HA 3.822 3.822 4.019 -0.197 RESID 52 (Q): CA 57.428 57.428 56.250 1.178 RESID 52 (Q): CB 28.280 28.280 27.221 1.059 RESID 52 (Q): H 7.907 7.907 7.346 0.560 RESID 53 (A): N 120.605 120.605 120.849 -0.244 RESID 53 (A): HA 4.186 4.186 4.149 0.037 RESID 53 (A): CA 53.157 53.157 53.080 0.077 RESID 53 (A): CB 18.644 18.644 18.868 -0.224 RESID 53 (A): H 7.592 7.592 7.851 -0.259 RESID 54 (G): N 105.866 105.866 104.341 1.525 RESID 54 (G): CA 45.622 45.622 44.945 0.677 RESID 54 (G): H 7.720 7.720 7.725 -0.005 RESID 55 (L): N 120.773 120.773 116.160 4.613 RESID 55 (L): HA 4.326 4.326 4.980 -0.654 RESID 55 (L): CA 55.105 55.105 53.990 1.115 RESID 55 (L): CB 42.247 42.247 42.494 -0.247 RESID 55 (L): H 7.697 7.697 7.707 -0.010 RESID 56 (T): N 113.079 113.079 112.770 0.309 RESID 56 (T): HA 4.253 4.253 4.433 -0.180 RESID 56 (T): CA 61.320 61.320 62.141 -0.821 RESID 56 (T): CB 69.885 69.885 69.770 0.115 RESID 56 (T): H 7.743 7.743 8.307 -0.564 RESID 57 (A): N 127.233 127.233 125.295 1.938 RESID 57 (A): HA 4.503 4.503 4.752 -0.249 RESID 57 (A): CA 50.569 50.569 50.521 0.048 RESID 57 (A): CB 18.294 18.294 19.662 -1.368 RESID 57 (A): H 8.072 8.072 7.702 0.370 RESID 58 (P): HA 4.314 4.314 4.399 -0.085 RESID 58 (P): CA 63.364 63.364 62.360 1.004 RESID 58 (P): CB 31.856 31.856 32.409 -0.553 N HA C CA CB H RESID 3 (I): 5.666 0.330 ----- -0.372 -1.623 1.900 RESID 4 (L): -2.209 -0.134 ----- -1.450 1.442 0.577 RESID 5 (T): 6.672 0.729 ----- -1.133 -0.273 0.869 RESID 6 (R): -0.454 0.316 ----- 0.031 5.665 0.724 RESID 7 (K): 1.524 0.601 ----- -1.220 -1.788 0.733 RESID 8 (V): -2.370 -0.732 ----- 2.653 0.529 -0.785 RESID 9 (G): 1.170 ----- ----- -0.259 ----- 0.003 RESID 10 (E): -0.135 0.070 ----- 1.452 -0.013 0.437 RESID 11 (S): -1.324 0.497 ----- 0.733 0.739 0.212 RESID 12 (I): 4.369 -0.168 ----- -0.320 -0.226 0.398 RESID 13 (N): 4.732 -0.118 ----- 1.151 -0.344 0.939 RESID 14 (I): 3.073 0.058 ----- -0.228 -2.805 -0.007 RESID 15 (G): 0.944 ----- ----- 0.018 ----- 0.498 RESID 16 (D): -0.567 0.207 ----- 1.286 0.965 0.372 RESID 17 (D): -4.413 -0.169 ----- -0.551 -1.202 0.286 RESID 18 (I): -1.001 0.095 ----- -0.229 -2.727 -0.533 RESID 19 (T): 2.423 0.101 ----- -0.417 -0.488 0.475 RESID 20 (I): 2.497 -0.139 ----- -0.013 -1.682 -0.220 RESID 21 (T): 3.497 -0.123 ----- -0.332 -0.004 0.670 RESID 22 (I): -3.176 -0.308 ----- 0.592 -3.675 -0.426 RESID 23 (L): -0.470 0.063 ----- -0.366 0.437 0.727 RESID 24 (G): 0.041 ----- ----- 1.111 ----- -0.134 RESID 25 (V): 3.989 -0.043 ----- 2.963 0.612 0.216 RESID 26 (S): 4.449 -0.063 ----- -1.498 0.702 -0.386 RESID 27 (G): 8.169 ----- ----- 2.495 ----- 0.387 RESID 28 (Q): 2.660 -0.063 ----- -1.440 1.342 0.676 RESID 29 (Q): 0.951 -0.029 ----- ----- -0.018 0.745 RESID 30 (V): 6.587 0.223 ----- -0.528 -0.767 0.997 RESID 31 (R): 2.130 -0.194 ----- 0.538 -1.708 -0.272 RESID 32 (I): 3.468 ----- ----- ----- -1.729 0.410 RESID 33 (G): -0.123 ----- ----- 0.940 ----- 0.104 RESID 34 (I): 6.035 0.067 ----- 0.489 -1.171 1.456 RESID 35 (N): 5.353 0.140 ----- -0.437 0.397 0.263 RESID 36 (A): -1.415 -0.244 ----- 0.068 -1.107 0.205 RESID 37 (P): ----- -0.156 ----- 0.741 -0.068 ----- RESID 38 (K): 0.301 -0.374 ----- 1.163 0.196 -0.017 RESID 39 (D): -5.088 -0.147 ----- -1.112 -1.105 -0.265 RESID 40 (V): 7.845 -0.465 ----- 2.134 -3.286 0.493 RESID 41 (A): 7.004 -0.479 ----- 0.891 -0.927 0.619 RESID 42 (V): 6.835 0.029 ----- -0.314 0.863 0.136 RESID 43 (H): -4.814 0.681 ----- -1.207 5.499 0.460 RESID 44 (R): ----- -0.391 ----- 2.408 ----- ----- RESID 45 (E): 3.823 0.275 ----- 0.361 0.648 -1.073 RESID 46 (E): 0.376 0.064 ----- -0.114 -2.079 2.256 RESID 47 (I): 3.604 -0.199 ----- -0.812 -3.144 -0.368 RESID 48 (Y): -0.203 -0.322 ----- 0.061 0.765 -0.779 RESID 49 (Q): -0.950 -0.094 ----- 0.413 -0.355 0.786 RESID 50 (R): 3.543 -0.182 ----- 1.787 0.138 -0.475 RESID 51 (I): 2.234 -0.125 ----- 1.568 0.628 0.815 RESID 52 (Q): 1.499 -0.197 ----- 1.178 1.059 0.560 RESID 53 (A): -0.244 0.037 ----- 0.077 -0.224 -0.259 RESID 54 (G): 1.525 ----- ----- 0.677 ----- -0.005 RESID 55 (L): 4.613 -0.654 ----- 1.115 -0.247 -0.010 RESID 56 (T): 0.309 -0.180 ----- -0.821 0.115 -0.564 RESID 57 (A): 1.938 -0.249 ----- 0.048 -1.368 0.370 RESID 58 (P): ----- -0.085 ----- 1.004 -0.553 ----- DATA CS_STAT_INFO N RMS: 3.656 ppm Count: 54 Average Difference: -1.768 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 62 Average Difference: 0.015 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 55 Average Difference: -0.303 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.741 ppm Count: 50 Average Difference: 0.301 +/- 1.733 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 54 Average Difference: -0.278 +/- 0.626 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 126.971 -1.113 RESID 2 (L): HA 4.588 4.588 4.858 -0.270 RESID 2 (L): CA 54.177 54.177 54.812 -0.635 RESID 2 (L): CB 42.383 42.383 42.909 -0.526 RESID 2 (L): H 8.415 8.415 8.475 -0.060 RESID 3 (I): N 130.863 130.863 123.017 7.846 RESID 3 (I): HA 4.853 4.853 4.484 0.369 RESID 3 (I): CA 60.319 60.319 60.752 -0.433 RESID 3 (I): CB 38.051 38.051 39.730 -1.679 RESID 3 (I): H 10.198 10.198 8.310 1.888 RESID 4 (L): N 123.561 123.561 125.290 -1.729 RESID 4 (L): HA 4.543 4.543 4.689 -0.146 RESID 4 (L): CA 52.407 52.407 53.905 -1.498 RESID 4 (L): CB 46.350 46.350 44.914 1.436 RESID 4 (L): H 8.846 8.846 8.371 0.475 RESID 5 (T): N 123.256 123.256 117.520 5.736 RESID 5 (T): HA 5.469 5.469 4.763 0.706 RESID 5 (T): CA 60.415 60.415 61.520 -1.105 RESID 5 (T): CB 69.449 69.449 69.615 -0.166 RESID 5 (T): H 9.094 9.094 8.275 0.819 RESID 6 (R): N 123.316 123.316 122.333 0.983 RESID 6 (R): HA 4.909 4.909 4.979 -0.070 RESID 6 (R): CA 55.056 55.056 54.815 0.241 RESID 6 (R): CB 38.720 38.720 33.510 5.210 RESID 6 (R): H 9.161 9.161 8.436 0.725 RESID 7 (K): N 122.466 122.466 120.060 2.406 RESID 7 (K): HA 5.213 5.213 4.652 0.561 RESID 7 (K): CA 54.024 54.024 55.119 -1.095 RESID 7 (K): CB 33.909 33.909 35.315 -1.406 RESID 7 (K): H 9.295 9.295 8.721 0.574 RESID 8 (V): N 118.123 118.123 118.837 -0.714 RESID 8 (V): HA 3.278 3.278 3.781 -0.503 RESID 8 (V): CA 65.914 65.914 63.226 2.688 RESID 8 (V): CB 31.589 31.589 30.792 0.797 RESID 8 (V): H 7.576 7.576 8.404 -0.828 RESID 9 (G): N 116.005 116.005 115.470 0.535 RESID 9 (G): CA 44.582 44.582 44.801 -0.219 RESID 9 (G): H 9.255 9.255 9.128 0.127 RESID 10 (E): N 119.485 119.485 121.022 -1.537 RESID 10 (E): HA 4.882 4.882 4.639 0.243 RESID 10 (E): CA 55.692 55.692 55.633 0.060 RESID 10 (E): CB 32.583 32.583 31.191 1.392 RESID 10 (E): H 8.364 8.364 7.993 0.371 RESID 11 (S): N 112.365 112.365 113.581 -1.216 RESID 11 (S): HA 5.866 5.866 5.476 0.390 RESID 11 (S): CA 57.942 57.942 56.867 1.075 RESID 11 (S): CB 67.035 67.035 66.641 0.394 RESID 11 (S): H 8.620 8.620 8.397 0.223 RESID 12 (I): N 124.398 124.398 120.825 3.573 RESID 12 (I): HA 4.342 4.342 4.408 -0.066 RESID 12 (I): CA 59.899 59.899 59.653 0.246 RESID 12 (I): CB 42.791 42.791 42.611 0.180 RESID 12 (I): H 9.260 9.260 9.015 0.245 RESID 13 (N): N 126.218 126.218 120.941 5.277 RESID 13 (N): HA 5.024 5.024 5.124 -0.100 RESID 13 (N): CA 53.319 53.319 52.466 0.853 RESID 13 (N): CB 41.462 41.462 41.481 -0.019 RESID 13 (N): H 9.364 9.364 8.508 0.856 RESID 14 (I): N 123.971 123.971 122.242 1.729 RESID 14 (I): HA 4.456 4.456 4.437 0.019 RESID 14 (I): CA 60.571 60.571 60.682 -0.111 RESID 14 (I): CB 38.524 38.524 41.058 -2.534 RESID 14 (I): H 8.451 8.451 8.512 -0.061 RESID 15 (G): N 115.306 115.306 114.414 0.892 RESID 15 (G): CA 46.060 46.060 46.067 -0.007 RESID 15 (G): H 9.075 9.075 8.588 0.487 RESID 16 (D): N 120.409 120.409 120.916 -0.507 RESID 16 (D): HA 4.909 4.909 4.697 0.212 RESID 16 (D): CA 55.357 55.357 54.066 1.291 RESID 16 (D): CB 42.270 42.270 41.377 0.893 RESID 16 (D): H 8.713 8.713 8.365 0.348 RESID 17 (D): N 115.565 115.565 120.056 -4.491 RESID 17 (D): HA 4.729 4.729 4.905 -0.176 RESID 17 (D): CA 54.123 54.123 54.648 -0.525 RESID 17 (D): CB 42.518 42.518 43.640 -1.122 RESID 17 (D): H 8.149 8.149 7.861 0.288 RESID 18 (I): N 118.660 118.660 119.544 -0.884 RESID 18 (I): HA 5.178 5.178 5.070 0.108 RESID 18 (I): CA 60.154 60.154 60.461 -0.307 RESID 18 (I): CB 39.612 39.612 42.446 -2.834 RESID 18 (I): H 7.181 7.181 7.678 -0.497 RESID 19 (T): N 122.893 122.893 120.740 2.153 RESID 19 (T): HA 5.104 5.104 5.095 0.009 RESID 19 (T): CA 60.949 60.949 61.658 -0.709 RESID 19 (T): CB 71.669 71.669 72.410 -0.741 RESID 19 (T): H 8.922 8.922 8.565 0.357 RESID 20 (I): N 123.852 123.852 121.952 1.900 RESID 20 (I): HA 4.841 4.841 4.913 -0.072 RESID 20 (I): CA 58.930 58.930 59.221 -0.291 RESID 20 (I): CB 40.300 40.300 42.005 -1.705 RESID 20 (I): H 8.930 8.930 9.096 -0.166 RESID 21 (T): N 123.855 123.855 119.527 4.328 RESID 21 (T): HA 4.821 4.821 4.970 -0.149 RESID 21 (T): CA 61.436 61.436 61.559 -0.123 RESID 21 (T): CB 71.939 71.939 72.203 -0.264 RESID 21 (T): H 9.372 9.372 8.793 0.579 RESID 22 (I): N 125.561 125.561 127.116 -1.555 RESID 22 (I): HA 4.092 4.092 4.443 -0.351 RESID 22 (I): CA 59.103 59.103 58.776 0.327 RESID 22 (I): CB 33.852 33.852 38.208 -4.356 RESID 22 (I): H 8.107 8.107 8.579 -0.472 RESID 23 (L): N 129.208 129.208 129.985 -0.777 RESID 23 (L): HA 4.267 4.267 4.236 0.031 RESID 23 (L): CA 55.490 55.490 55.733 -0.243 RESID 23 (L): CB 42.233 42.233 41.881 0.352 RESID 23 (L): H 8.910 8.910 8.245 0.665 RESID 24 (G): N 104.396 104.396 104.835 -0.439 RESID 24 (G): CA 45.968 45.968 44.725 1.243 RESID 24 (G): H 7.493 7.493 7.588 -0.095 RESID 25 (V): N 120.463 120.463 115.780 4.683 RESID 25 (V): HA 4.621 4.621 4.678 -0.057 RESID 25 (V): CA 61.523 61.523 58.742 2.780 RESID 25 (V): CB 35.733 35.733 35.134 0.599 RESID 25 (V): H 8.406 8.406 8.199 0.207 RESID 26 (S): N 121.835 121.835 116.531 5.304 RESID 26 (S): HA 4.612 4.612 4.706 -0.094 RESID 26 (S): CA 56.564 56.564 57.853 -1.289 RESID 26 (S): CB 63.858 63.858 63.529 0.329 RESID 26 (S): H 8.545 8.545 8.951 -0.406 RESID 27 (G): N 118.379 118.379 109.939 8.440 RESID 27 (G): CA 47.427 47.427 44.908 2.519 RESID 27 (G): H 8.714 8.714 8.289 0.425 RESID 28 (Q): N 124.776 124.776 122.180 2.596 RESID 28 (Q): HA 4.289 4.289 4.338 -0.049 RESID 28 (Q): CA 54.999 54.999 56.524 -1.525 RESID 28 (Q): CB 29.944 29.944 28.671 1.273 RESID 28 (Q): H 9.208 9.208 8.534 0.674 RESID 29 (Q): N 118.507 118.507 117.782 0.725 RESID 29 (Q): HA 4.572 4.572 4.588 -0.016 RESID 29 (Q): CB 31.386 31.386 31.196 0.190 RESID 29 (Q): H 8.423 8.423 7.744 0.679 RESID 30 (V): N 126.854 126.854 119.883 6.971 RESID 30 (V): HA 4.556 4.556 4.382 0.174 RESID 30 (V): CA 60.611 60.611 61.200 -0.589 RESID 30 (V): CB 34.293 34.293 35.174 -0.881 RESID 30 (V): H 9.304 9.304 8.327 0.977 RESID 31 (R): N 127.878 127.878 125.278 2.600 RESID 31 (R): HA 4.609 4.609 4.805 -0.196 RESID 31 (R): CA 55.568 55.568 54.903 0.665 RESID 31 (R): CB 31.531 31.531 33.279 -1.748 RESID 31 (R): H 8.683 8.683 9.014 -0.331 RESID 32 (I): N 127.071 127.071 123.173 3.898 RESID 32 (I): CB 40.655 40.655 42.247 -1.592 RESID 32 (I): H 8.958 8.958 8.546 0.412 RESID 33 (G): N 112.801 112.801 111.934 0.867 RESID 33 (G): CA 44.575 44.575 43.694 0.881 RESID 33 (G): H 9.114 9.114 8.989 0.125 RESID 34 (I): N 125.117 125.117 119.272 5.845 RESID 34 (I): HA 4.803 4.803 4.707 0.096 RESID 34 (I): CA 60.793 60.793 60.298 0.494 RESID 34 (I): CB 41.099 41.099 42.352 -1.253 RESID 34 (I): H 9.566 9.566 8.135 1.431 RESID 35 (N): N 129.274 129.274 123.794 5.480 RESID 35 (N): HA 5.079 5.079 4.946 0.133 RESID 35 (N): CA 52.186 52.186 52.559 -0.373 RESID 35 (N): CB 40.316 40.316 39.945 0.371 RESID 35 (N): H 8.908 8.908 8.747 0.161 RESID 36 (A): N 125.590 125.590 127.146 -1.556 RESID 36 (A): HA 5.062 5.062 5.256 -0.194 RESID 36 (A): CA 49.349 49.349 49.309 0.040 RESID 36 (A): CB 19.901 19.901 20.991 -1.090 RESID 36 (A): H 8.241 8.241 8.048 0.193 RESID 37 (P): HA 4.405 4.405 4.548 -0.143 RESID 37 (P): CA 62.896 62.896 62.160 0.737 RESID 37 (P): CB 32.402 32.402 32.444 -0.042 RESID 38 (K): N 120.951 120.951 120.469 0.482 RESID 38 (K): HA 3.763 3.763 4.109 -0.346 RESID 38 (K): CA 58.832 58.832 57.586 1.246 RESID 38 (K): CB 31.928 31.928 31.670 0.258 RESID 38 (K): H 8.549 8.549 8.494 0.055 RESID 39 (D): N 113.835 113.835 118.588 -4.753 RESID 39 (D): HA 4.346 4.346 4.497 -0.151 RESID 39 (D): CA 54.069 54.069 54.834 -0.765 RESID 39 (D): CB 39.874 39.874 41.094 -1.220 RESID 39 (D): H 8.126 8.126 8.252 -0.126 RESID 40 (V): N 122.591 122.591 114.447 8.144 RESID 40 (V): HA 3.962 3.962 4.454 -0.492 RESID 40 (V): CA 61.925 61.925 59.732 2.193 RESID 40 (V): CB 31.845 31.845 35.468 -3.623 RESID 40 (V): H 8.002 8.002 7.438 0.564 RESID 41 (A): N 133.626 133.626 126.303 7.323 RESID 41 (A): HA 4.438 4.438 4.922 -0.484 RESID 41 (A): CA 52.191 52.191 51.568 0.623 RESID 41 (A): CB 19.050 19.050 19.778 -0.728 RESID 41 (A): H 8.884 8.884 8.249 0.635 RESID 42 (V): N 124.906 124.906 118.494 6.412 RESID 42 (V): HA 4.402 4.402 4.383 0.019 RESID 42 (V): CA 60.561 60.561 61.776 -1.215 RESID 42 (V): CB 33.611 33.611 32.813 0.798 RESID 42 (V): H 7.812 7.812 7.785 0.027 RESID 43 (H): N 119.082 119.082 124.212 -5.130 RESID 43 (H): HA 5.459 5.459 4.855 0.604 RESID 43 (H): CA 53.943 53.943 55.245 -1.302 RESID 43 (H): CB 37.380 37.380 32.583 4.797 RESID 43 (H): H 8.652 8.652 8.281 0.371 RESID 44 (R): HA 3.949 3.949 4.461 -0.512 RESID 44 (R): CA 58.374 58.374 55.725 2.649 RESID 45 (E): N 126.045 126.045 121.293 4.752 RESID 45 (E): HA 4.344 4.344 4.066 0.278 RESID 45 (E): CA 59.920 59.920 59.871 0.049 RESID 45 (E): CB 30.080 30.080 29.218 0.862 RESID 45 (E): H 7.873 7.873 9.031 -1.158 RESID 46 (E): N 118.418 118.418 115.878 2.540 RESID 46 (E): HA 4.248 4.248 4.184 0.064 RESID 46 (E): CA 58.767 58.767 58.319 0.448 RESID 46 (E): CB 27.225 27.225 28.883 -1.658 RESID 46 (E): H 10.810 10.810 8.661 2.149 RESID 47 (I): N 122.170 122.170 117.793 4.377 RESID 47 (I): HA 3.816 3.816 4.037 -0.221 RESID 47 (I): CA 61.278 61.278 61.796 -0.518 RESID 47 (I): CB 35.483 35.483 38.806 -3.323 RESID 47 (I): H 7.221 7.221 7.887 -0.666 RESID 48 (Y): N 122.213 122.213 122.763 -0.550 RESID 48 (Y): HA 3.653 3.653 3.932 -0.279 RESID 48 (Y): CA 62.020 62.020 61.980 0.040 RESID 48 (Y): CB 39.050 39.050 38.454 0.596 RESID 48 (Y): H 8.115 8.115 8.666 -0.551 RESID 49 (Q): N 115.426 115.426 116.674 -1.248 RESID 49 (Q): HA 3.846 3.846 3.945 -0.099 RESID 49 (Q): CA 58.445 58.445 58.198 0.247 RESID 49 (Q): CB 28.192 28.192 28.535 -0.343 RESID 49 (Q): H 8.602 8.602 7.866 0.736 RESID 50 (R): N 120.058 120.058 116.351 3.707 RESID 50 (R): HA 3.990 3.990 4.189 -0.199 RESID 50 (R): CA 59.013 59.013 57.219 1.794 RESID 50 (R): CB 30.293 30.293 30.231 0.062 RESID 50 (R): H 7.171 7.171 7.576 -0.405 RESID 51 (I): N 120.766 120.766 119.388 1.378 RESID 51 (I): HA 3.629 3.629 3.742 -0.113 RESID 51 (I): CA 64.305 64.305 63.674 0.631 RESID 51 (I): CB 37.943 37.943 38.081 -0.138 RESID 51 (I): H 7.893 7.893 7.234 0.659 RESID 52 (Q): N 119.013 119.013 117.504 1.509 RESID 52 (Q): HA 3.822 3.822 4.016 -0.194 RESID 52 (Q): CA 57.428 57.428 56.226 1.202 RESID 52 (Q): CB 28.280 28.280 27.436 0.844 RESID 52 (Q): H 7.907 7.907 7.414 0.493 RESID 53 (A): N 120.605 120.605 120.737 -0.132 RESID 53 (A): HA 4.186 4.186 4.136 0.050 RESID 53 (A): CA 53.157 53.157 53.125 0.032 RESID 53 (A): CB 18.644 18.644 18.826 -0.182 RESID 53 (A): H 7.592 7.592 7.857 -0.265 RESID 54 (G): N 105.866 105.866 104.126 1.740 RESID 54 (G): CA 45.622 45.622 44.956 0.666 RESID 54 (G): H 7.720 7.720 7.752 -0.032 RESID 55 (L): N 120.773 120.773 116.527 4.246 RESID 55 (L): HA 4.326 4.326 4.988 -0.662 RESID 55 (L): CA 55.105 55.105 54.047 1.058 RESID 55 (L): CB 42.247 42.247 42.786 -0.539 RESID 55 (L): H 7.697 7.697 7.647 0.050 RESID 56 (T): N 113.079 113.079 112.371 0.708 RESID 56 (T): HA 4.253 4.253 4.410 -0.157 RESID 56 (T): CA 61.320 61.320 61.696 -0.376 RESID 56 (T): CB 69.885 69.885 69.525 0.360 RESID 56 (T): H 7.743 7.743 8.226 -0.483 RESID 57 (A): N 127.233 127.233 124.733 2.500 RESID 57 (A): HA 4.503 4.503 4.729 -0.226 RESID 57 (A): CA 50.569 50.569 50.419 0.150 RESID 57 (A): CB 18.294 18.294 20.081 -1.787 RESID 57 (A): H 8.072 8.072 7.670 0.402 RESID 58 (P): HA 4.314 4.314 4.365 -0.051 RESID 58 (P): CA 63.364 63.364 62.301 1.063 RESID 58 (P): CB 31.856 31.856 32.426 -0.570 N HA C CA CB H RESID 3 (I): 7.846 0.369 ----- -0.433 -1.679 1.888 RESID 4 (L): -1.729 -0.146 ----- -1.498 1.436 0.475 RESID 5 (T): 5.736 0.706 ----- -1.105 -0.166 0.819 RESID 6 (R): 0.983 -0.070 ----- 0.241 5.210 0.725 RESID 7 (K): 2.406 0.561 ----- -1.095 -1.406 0.574 RESID 8 (V): -0.714 -0.503 ----- 2.688 0.797 -0.828 RESID 9 (G): 0.535 ----- ----- -0.219 ----- 0.127 RESID 10 (E): -1.537 0.243 ----- 0.060 1.392 0.371 RESID 11 (S): -1.216 0.390 ----- 1.075 0.394 0.223 RESID 12 (I): 3.573 -0.066 ----- 0.246 0.180 0.245 RESID 13 (N): 5.277 -0.100 ----- 0.853 -0.019 0.856 RESID 14 (I): 1.729 0.019 ----- -0.111 -2.534 -0.061 RESID 15 (G): 0.892 ----- ----- -0.007 ----- 0.487 RESID 16 (D): -0.507 0.212 ----- 1.291 0.893 0.348 RESID 17 (D): -4.491 -0.176 ----- -0.525 -1.122 0.288 RESID 18 (I): -0.884 0.108 ----- -0.307 -2.834 -0.497 RESID 19 (T): 2.153 0.009 ----- -0.709 -0.741 0.357 RESID 20 (I): 1.900 -0.072 ----- -0.291 -1.705 -0.166 RESID 21 (T): 4.328 -0.149 ----- -0.123 -0.264 0.579 RESID 22 (I): -1.555 -0.351 ----- 0.327 -4.356 -0.472 RESID 23 (L): -0.777 0.031 ----- -0.243 0.352 0.665 RESID 24 (G): -0.439 ----- ----- 1.243 ----- -0.095 RESID 25 (V): 4.683 -0.057 ----- 2.780 0.599 0.207 RESID 26 (S): 5.304 -0.094 ----- -1.289 0.329 -0.406 RESID 27 (G): 8.440 ----- ----- 2.519 ----- 0.425 RESID 28 (Q): 2.596 -0.049 ----- -1.525 1.273 0.674 RESID 29 (Q): 0.725 -0.016 ----- ----- 0.190 0.679 RESID 30 (V): 6.971 0.174 ----- -0.589 -0.881 0.977 RESID 31 (R): 2.600 -0.196 ----- 0.665 -1.748 -0.331 RESID 32 (I): 3.898 ----- ----- ----- -1.592 0.412 RESID 33 (G): 0.867 ----- ----- 0.881 ----- 0.125 RESID 34 (I): 5.845 0.096 ----- 0.494 -1.253 1.431 RESID 35 (N): 5.480 0.133 ----- -0.373 0.371 0.161 RESID 36 (A): -1.556 -0.194 ----- 0.040 -1.090 0.193 RESID 37 (P): ----- -0.143 ----- 0.737 -0.042 ----- RESID 38 (K): 0.482 -0.346 ----- 1.246 0.258 0.055 RESID 39 (D): -4.753 -0.151 ----- -0.765 -1.220 -0.126 RESID 40 (V): 8.144 -0.492 ----- 2.193 -3.623 0.564 RESID 41 (A): 7.323 -0.484 ----- 0.623 -0.728 0.635 RESID 42 (V): 6.412 0.019 ----- -1.215 0.798 0.027 RESID 43 (H): -5.130 0.604 ----- -1.302 4.797 0.371 RESID 44 (R): ----- -0.512 ----- 2.649 ----- ----- RESID 45 (E): 4.752 0.278 ----- 0.049 0.862 -1.158 RESID 46 (E): 2.540 0.064 ----- 0.448 -1.658 2.149 RESID 47 (I): 4.377 -0.221 ----- -0.518 -3.323 -0.666 RESID 48 (Y): -0.550 -0.279 ----- 0.040 0.596 -0.551 RESID 49 (Q): -1.248 -0.099 ----- 0.247 -0.343 0.736 RESID 50 (R): 3.707 -0.199 ----- 1.794 0.062 -0.405 RESID 51 (I): 1.378 -0.113 ----- 0.631 -0.138 0.659 RESID 52 (Q): 1.509 -0.194 ----- 1.202 0.844 0.493 RESID 53 (A): -0.132 0.050 ----- 0.032 -0.182 -0.265 RESID 54 (G): 1.740 ----- ----- 0.666 ----- -0.032 RESID 55 (L): 4.246 -0.662 ----- 1.058 -0.539 0.050 RESID 56 (T): 0.708 -0.157 ----- -0.376 0.360 -0.483 RESID 57 (A): 2.500 -0.226 ----- 0.150 -1.787 0.402 RESID 58 (P): ----- -0.051 ----- 1.063 -0.570 ----- DATA CS_STAT_INFO N RMS: 3.797 ppm Count: 54 Average Difference: -1.968 +/- 3.277 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 62 Average Difference: 0.020 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 55 Average Difference: -0.272 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.710 ppm Count: 50 Average Difference: 0.322 +/- 1.696 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 54 Average Difference: -0.256 +/- 0.605 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 126.386 -0.528 RESID 2 (L): HA 4.588 4.588 4.841 -0.253 RESID 2 (L): CA 54.177 54.177 55.068 -0.891 RESID 2 (L): CB 42.383 42.383 43.105 -0.722 RESID 2 (L): H 8.415 8.415 8.472 -0.057 RESID 3 (I): N 130.863 130.863 123.282 7.581 RESID 3 (I): HA 4.853 4.853 4.477 0.376 RESID 3 (I): CA 60.319 60.319 60.929 -0.610 RESID 3 (I): CB 38.051 38.051 39.595 -1.544 RESID 3 (I): H 10.198 10.198 8.301 1.897 RESID 4 (L): N 123.561 123.561 125.518 -1.957 RESID 4 (L): HA 4.543 4.543 4.711 -0.168 RESID 4 (L): CA 52.407 52.407 53.810 -1.403 RESID 4 (L): CB 46.350 46.350 45.078 1.272 RESID 4 (L): H 8.846 8.846 8.225 0.621 RESID 5 (T): N 123.256 123.256 115.518 7.738 RESID 5 (T): HA 5.469 5.469 4.684 0.785 RESID 5 (T): CA 60.415 60.415 61.540 -1.125 RESID 5 (T): CB 69.449 69.449 69.621 -0.172 RESID 5 (T): H 9.094 9.094 8.148 0.946 RESID 6 (R): N 123.316 123.316 123.375 -0.059 RESID 6 (R): HA 4.909 4.909 4.499 0.410 RESID 6 (R): CA 55.056 55.056 55.633 -0.577 RESID 6 (R): CB 38.720 38.720 32.967 5.753 RESID 6 (R): H 9.161 9.161 8.353 0.808 RESID 7 (K): N 122.466 122.466 125.281 -2.815 RESID 7 (K): HA 5.213 5.213 4.532 0.681 RESID 7 (K): CA 54.024 54.024 55.454 -1.430 RESID 7 (K): CB 33.909 33.909 34.469 -0.560 RESID 7 (K): H 9.295 9.295 9.006 0.289 RESID 8 (V): N 118.123 118.123 118.912 -0.789 RESID 8 (V): HA 3.278 3.278 3.916 -0.638 RESID 8 (V): CA 65.914 65.914 63.136 2.778 RESID 8 (V): CB 31.589 31.589 31.346 0.243 RESID 8 (V): H 7.576 7.576 8.340 -0.764 RESID 9 (G): N 116.005 116.005 114.323 1.682 RESID 9 (G): CA 44.582 44.582 44.791 -0.209 RESID 9 (G): H 9.255 9.255 9.191 0.064 RESID 10 (E): N 119.485 119.485 119.740 -0.255 RESID 10 (E): HA 4.882 4.882 4.778 0.104 RESID 10 (E): CA 55.692 55.692 54.334 1.358 RESID 10 (E): CB 32.583 32.583 32.731 -0.148 RESID 10 (E): H 8.364 8.364 7.853 0.511 RESID 11 (S): N 112.365 112.365 113.423 -1.058 RESID 11 (S): HA 5.866 5.866 5.400 0.466 RESID 11 (S): CA 57.942 57.942 57.098 0.844 RESID 11 (S): CB 67.035 67.035 66.090 0.945 RESID 11 (S): H 8.620 8.620 8.380 0.240 RESID 12 (I): N 124.398 124.398 119.692 4.706 RESID 12 (I): HA 4.342 4.342 4.480 -0.138 RESID 12 (I): CA 59.899 59.899 60.229 -0.330 RESID 12 (I): CB 42.791 42.791 43.075 -0.284 RESID 12 (I): H 9.260 9.260 8.875 0.385 RESID 13 (N): N 126.218 126.218 121.408 4.810 RESID 13 (N): HA 5.024 5.024 5.151 -0.127 RESID 13 (N): CA 53.319 53.319 52.081 1.238 RESID 13 (N): CB 41.462 41.462 41.567 -0.105 RESID 13 (N): H 9.364 9.364 8.409 0.955 RESID 14 (I): N 123.971 123.971 121.849 2.122 RESID 14 (I): HA 4.456 4.456 4.395 0.061 RESID 14 (I): CA 60.571 60.571 60.876 -0.305 RESID 14 (I): CB 38.524 38.524 41.170 -2.646 RESID 14 (I): H 8.451 8.451 8.527 -0.076 RESID 15 (G): N 115.306 115.306 114.609 0.697 RESID 15 (G): CA 46.060 46.060 45.997 0.063 RESID 15 (G): H 9.075 9.075 8.563 0.512 RESID 16 (D): N 120.409 120.409 120.660 -0.251 RESID 16 (D): HA 4.909 4.909 4.667 0.242 RESID 16 (D): CA 55.357 55.357 54.018 1.339 RESID 16 (D): CB 42.270 42.270 41.517 0.753 RESID 16 (D): H 8.713 8.713 8.383 0.330 RESID 17 (D): N 115.565 115.565 119.940 -4.375 RESID 17 (D): HA 4.729 4.729 4.897 -0.168 RESID 17 (D): CA 54.123 54.123 54.689 -0.566 RESID 17 (D): CB 42.518 42.518 43.749 -1.232 RESID 17 (D): H 8.149 8.149 7.858 0.291 RESID 18 (I): N 118.660 118.660 119.686 -1.026 RESID 18 (I): HA 5.178 5.178 5.078 0.100 RESID 18 (I): CA 60.154 60.154 60.439 -0.285 RESID 18 (I): CB 39.612 39.612 42.327 -2.715 RESID 18 (I): H 7.181 7.181 7.677 -0.496 RESID 19 (T): N 122.893 122.893 120.894 1.999 RESID 19 (T): HA 5.104 5.104 5.016 0.088 RESID 19 (T): CA 60.949 60.949 61.552 -0.603 RESID 19 (T): CB 71.669 71.669 72.286 -0.617 RESID 19 (T): H 8.922 8.922 8.603 0.319 RESID 20 (I): N 123.852 123.852 122.037 1.815 RESID 20 (I): HA 4.841 4.841 4.992 -0.151 RESID 20 (I): CA 58.930 58.930 59.153 -0.223 RESID 20 (I): CB 40.300 40.300 41.850 -1.550 RESID 20 (I): H 8.930 8.930 9.150 -0.220 RESID 21 (T): N 123.855 123.855 119.835 4.020 RESID 21 (T): HA 4.821 4.821 4.945 -0.124 RESID 21 (T): CA 61.436 61.436 61.926 -0.490 RESID 21 (T): CB 71.939 71.939 72.239 -0.300 RESID 21 (T): H 9.372 9.372 8.788 0.584 RESID 22 (I): N 125.561 125.561 127.073 -1.512 RESID 22 (I): HA 4.092 4.092 4.623 -0.531 RESID 22 (I): CA 59.103 59.103 58.043 1.060 RESID 22 (I): CB 33.852 33.852 37.874 -4.022 RESID 22 (I): H 8.107 8.107 8.459 -0.352 RESID 23 (L): N 129.208 129.208 128.755 0.453 RESID 23 (L): HA 4.267 4.267 4.179 0.088 RESID 23 (L): CA 55.490 55.490 56.104 -0.614 RESID 23 (L): CB 42.233 42.233 41.702 0.531 RESID 23 (L): H 8.910 8.910 8.201 0.709 RESID 24 (G): N 104.396 104.396 104.164 0.232 RESID 24 (G): CA 45.968 45.968 44.876 1.092 RESID 24 (G): H 7.493 7.493 7.648 -0.155 RESID 25 (V): N 120.463 120.463 116.452 4.011 RESID 25 (V): HA 4.621 4.621 4.957 -0.336 RESID 25 (V): CA 61.523 61.523 58.842 2.681 RESID 25 (V): CB 35.733 35.733 35.363 0.370 RESID 25 (V): H 8.406 8.406 8.188 0.218 RESID 26 (S): N 121.835 121.835 117.512 4.323 RESID 26 (S): HA 4.612 4.612 4.694 -0.082 RESID 26 (S): CA 56.564 56.564 58.136 -1.572 RESID 26 (S): CB 63.858 63.858 63.860 -0.002 RESID 26 (S): H 8.545 8.545 8.917 -0.372 RESID 27 (G): N 118.379 118.379 110.265 8.114 RESID 27 (G): CA 47.427 47.427 44.855 2.572 RESID 27 (G): H 8.714 8.714 8.046 0.668 RESID 28 (Q): N 124.776 124.776 121.763 3.013 RESID 28 (Q): HA 4.289 4.289 4.351 -0.062 RESID 28 (Q): CA 54.999 54.999 56.403 -1.404 RESID 28 (Q): CB 29.944 29.944 28.782 1.163 RESID 28 (Q): H 9.208 9.208 8.490 0.718 RESID 29 (Q): N 118.507 118.507 117.951 0.556 RESID 29 (Q): HA 4.572 4.572 4.435 0.137 RESID 29 (Q): CB 31.386 31.386 30.422 0.965 RESID 29 (Q): H 8.423 8.423 8.073 0.350 RESID 30 (V): N 126.854 126.854 119.872 6.982 RESID 30 (V): HA 4.556 4.556 4.240 0.316 RESID 30 (V): CA 60.611 60.611 61.192 -0.581 RESID 30 (V): CB 34.293 34.293 35.006 -0.713 RESID 30 (V): H 9.304 9.304 8.275 1.029 RESID 31 (R): N 127.878 127.878 124.873 3.005 RESID 31 (R): HA 4.609 4.609 4.765 -0.156 RESID 31 (R): CA 55.568 55.568 54.244 1.324 RESID 31 (R): CB 31.531 31.531 31.589 -0.058 RESID 31 (R): H 8.683 8.683 8.882 -0.199 RESID 32 (I): N 127.071 127.071 123.088 3.983 RESID 32 (I): CB 40.655 40.655 42.452 -1.797 RESID 32 (I): H 8.958 8.958 8.657 0.301 RESID 33 (G): N 112.801 112.801 113.095 -0.294 RESID 33 (G): CA 44.575 44.575 43.619 0.956 RESID 33 (G): H 9.114 9.114 8.924 0.190 RESID 34 (I): N 125.117 125.117 119.302 5.815 RESID 34 (I): HA 4.803 4.803 4.731 0.072 RESID 34 (I): CA 60.793 60.793 60.318 0.475 RESID 34 (I): CB 41.099 41.099 42.288 -1.189 RESID 34 (I): H 9.566 9.566 8.127 1.439 RESID 35 (N): N 129.274 129.274 124.116 5.158 RESID 35 (N): HA 5.079 5.079 4.956 0.123 RESID 35 (N): CA 52.186 52.186 52.509 -0.323 RESID 35 (N): CB 40.316 40.316 40.034 0.282 RESID 35 (N): H 8.908 8.908 8.761 0.147 RESID 36 (A): N 125.590 125.590 127.303 -1.713 RESID 36 (A): HA 5.062 5.062 5.324 -0.262 RESID 36 (A): CA 49.349 49.349 49.240 0.108 RESID 36 (A): CB 19.901 19.901 20.991 -1.090 RESID 36 (A): H 8.241 8.241 8.068 0.173 RESID 37 (P): HA 4.405 4.405 4.562 -0.157 RESID 37 (P): CA 62.896 62.896 62.157 0.739 RESID 37 (P): CB 32.402 32.402 32.459 -0.057 RESID 38 (K): N 120.951 120.951 119.427 1.524 RESID 38 (K): HA 3.763 3.763 4.111 -0.348 RESID 38 (K): CA 58.832 58.832 57.557 1.275 RESID 38 (K): CB 31.928 31.928 31.755 0.173 RESID 38 (K): H 8.549 8.549 8.677 -0.128 RESID 39 (D): N 113.835 113.835 117.943 -4.108 RESID 39 (D): HA 4.346 4.346 4.590 -0.244 RESID 39 (D): CA 54.069 54.069 55.465 -1.396 RESID 39 (D): CB 39.874 39.874 41.005 -1.131 RESID 39 (D): H 8.126 8.126 8.170 -0.044 RESID 40 (V): N 122.591 122.591 114.347 8.244 RESID 40 (V): HA 3.962 3.962 4.445 -0.483 RESID 40 (V): CA 61.925 61.925 59.918 2.007 RESID 40 (V): CB 31.845 31.845 35.237 -3.392 RESID 40 (V): H 8.002 8.002 7.454 0.548 RESID 41 (A): N 133.626 133.626 125.287 8.339 RESID 41 (A): HA 4.438 4.438 4.979 -0.541 RESID 41 (A): CA 52.191 52.191 51.623 0.568 RESID 41 (A): CB 19.050 19.050 19.908 -0.858 RESID 41 (A): H 8.884 8.884 8.253 0.631 RESID 42 (V): N 124.906 124.906 118.237 6.669 RESID 42 (V): HA 4.402 4.402 4.394 0.008 RESID 42 (V): CA 60.561 60.561 61.890 -1.329 RESID 42 (V): CB 33.611 33.611 33.093 0.518 RESID 42 (V): H 7.812 7.812 7.695 0.117 RESID 43 (H): N 119.082 119.082 123.791 -4.709 RESID 43 (H): HA 5.459 5.459 4.769 0.690 RESID 43 (H): CA 53.943 53.943 55.283 -1.340 RESID 43 (H): CB 37.380 37.380 32.208 5.172 RESID 43 (H): H 8.652 8.652 8.316 0.336 RESID 44 (R): HA 3.949 3.949 4.374 -0.425 RESID 44 (R): CA 58.374 58.374 56.251 2.123 RESID 45 (E): N 126.045 126.045 122.845 3.200 RESID 45 (E): HA 4.344 4.344 3.981 0.363 RESID 45 (E): CA 59.920 59.920 59.654 0.266 RESID 45 (E): CB 30.080 30.080 29.552 0.528 RESID 45 (E): H 7.873 7.873 8.962 -1.089 RESID 46 (E): N 118.418 118.418 118.147 0.271 RESID 46 (E): HA 4.248 4.248 4.180 0.068 RESID 46 (E): CA 58.767 58.767 58.765 0.002 RESID 46 (E): CB 27.225 27.225 29.318 -2.093 RESID 46 (E): H 10.810 10.810 8.507 2.303 RESID 47 (I): N 122.170 122.170 118.501 3.669 RESID 47 (I): HA 3.816 3.816 4.036 -0.220 RESID 47 (I): CA 61.278 61.278 62.270 -0.992 RESID 47 (I): CB 35.483 35.483 38.662 -3.179 RESID 47 (I): H 7.221 7.221 7.761 -0.540 RESID 48 (Y): N 122.213 122.213 122.244 -0.031 RESID 48 (Y): HA 3.653 3.653 3.915 -0.262 RESID 48 (Y): CA 62.020 62.020 62.073 -0.053 RESID 48 (Y): CB 39.050 39.050 38.251 0.799 RESID 48 (Y): H 8.115 8.115 8.697 -0.582 RESID 49 (Q): N 115.426 115.426 116.567 -1.141 RESID 49 (Q): HA 3.846 3.846 3.978 -0.132 RESID 49 (Q): CA 58.445 58.445 57.948 0.497 RESID 49 (Q): CB 28.192 28.192 28.535 -0.343 RESID 49 (Q): H 8.602 8.602 7.854 0.748 RESID 50 (R): N 120.058 120.058 116.813 3.245 RESID 50 (R): HA 3.990 3.990 4.169 -0.179 RESID 50 (R): CA 59.013 59.013 57.368 1.645 RESID 50 (R): CB 30.293 30.293 30.145 0.148 RESID 50 (R): H 7.171 7.171 7.691 -0.520 RESID 51 (I): N 120.766 120.766 120.802 -0.036 RESID 51 (I): HA 3.629 3.629 3.686 -0.057 RESID 51 (I): CA 64.305 64.305 64.174 0.131 RESID 51 (I): CB 37.943 37.943 37.858 0.086 RESID 51 (I): H 7.893 7.893 7.103 0.790 RESID 52 (Q): N 119.013 119.013 117.633 1.380 RESID 52 (Q): HA 3.822 3.822 3.959 -0.137 RESID 52 (Q): CA 57.428 57.428 56.742 0.687 RESID 52 (Q): CB 28.280 28.280 27.413 0.867 RESID 52 (Q): H 7.907 7.907 7.380 0.527 RESID 53 (A): N 120.605 120.605 120.508 0.097 RESID 53 (A): HA 4.186 4.186 4.165 0.021 RESID 53 (A): CA 53.157 53.157 53.068 0.089 RESID 53 (A): CB 18.644 18.644 18.910 -0.266 RESID 53 (A): H 7.592 7.592 7.824 -0.232 RESID 54 (G): N 105.866 105.866 104.148 1.718 RESID 54 (G): CA 45.622 45.622 45.074 0.548 RESID 54 (G): H 7.720 7.720 7.735 -0.015 RESID 55 (L): N 120.773 120.773 116.574 4.199 RESID 55 (L): HA 4.326 4.326 4.987 -0.661 RESID 55 (L): CA 55.105 55.105 53.856 1.248 RESID 55 (L): CB 42.247 42.247 42.855 -0.608 RESID 55 (L): H 7.697 7.697 7.837 -0.140 RESID 56 (T): N 113.079 113.079 112.395 0.684 RESID 56 (T): HA 4.253 4.253 4.420 -0.167 RESID 56 (T): CA 61.320 61.320 61.589 -0.269 RESID 56 (T): CB 69.885 69.885 69.548 0.337 RESID 56 (T): H 7.743 7.743 8.282 -0.539 RESID 57 (A): N 127.233 127.233 123.778 3.455 RESID 57 (A): HA 4.503 4.503 4.773 -0.270 RESID 57 (A): CA 50.569 50.569 50.434 0.135 RESID 57 (A): CB 18.294 18.294 19.731 -1.437 RESID 57 (A): H 8.072 8.072 7.539 0.533 RESID 58 (P): HA 4.314 4.314 4.206 0.108 RESID 58 (P): CA 63.364 63.364 64.615 -1.251 RESID 58 (P): CB 31.856 31.856 32.323 -0.467 N HA C CA CB H RESID 3 (I): 7.581 0.376 ----- -0.610 -1.544 1.897 RESID 4 (L): -1.957 -0.168 ----- -1.403 1.272 0.621 RESID 5 (T): 7.738 0.785 ----- -1.125 -0.172 0.946 RESID 6 (R): -0.059 0.410 ----- -0.577 5.753 0.808 RESID 7 (K): -2.815 0.681 ----- -1.430 -0.560 0.289 RESID 8 (V): -0.789 -0.638 ----- 2.778 0.243 -0.764 RESID 9 (G): 1.682 ----- ----- -0.209 ----- 0.064 RESID 10 (E): -0.255 0.104 ----- 1.358 -0.148 0.511 RESID 11 (S): -1.058 0.466 ----- 0.844 0.945 0.240 RESID 12 (I): 4.706 -0.138 ----- -0.330 -0.284 0.385 RESID 13 (N): 4.810 -0.127 ----- 1.238 -0.105 0.955 RESID 14 (I): 2.122 0.061 ----- -0.305 -2.646 -0.076 RESID 15 (G): 0.697 ----- ----- 0.063 ----- 0.512 RESID 16 (D): -0.251 0.242 ----- 1.339 0.753 0.330 RESID 17 (D): -4.375 -0.168 ----- -0.566 -1.232 0.291 RESID 18 (I): -1.026 0.100 ----- -0.285 -2.715 -0.496 RESID 19 (T): 1.999 0.088 ----- -0.603 -0.617 0.319 RESID 20 (I): 1.815 -0.151 ----- -0.223 -1.550 -0.220 RESID 21 (T): 4.020 -0.124 ----- -0.490 -0.300 0.584 RESID 22 (I): -1.512 -0.531 ----- 1.060 -4.022 -0.352 RESID 23 (L): 0.453 0.088 ----- -0.614 0.531 0.709 RESID 24 (G): 0.232 ----- ----- 1.092 ----- -0.155 RESID 25 (V): 4.011 -0.336 ----- 2.681 0.370 0.218 RESID 26 (S): 4.323 -0.082 ----- -1.572 -0.002 -0.372 RESID 27 (G): 8.114 ----- ----- 2.572 ----- 0.668 RESID 28 (Q): 3.013 -0.062 ----- -1.404 1.163 0.718 RESID 29 (Q): 0.556 0.137 ----- ----- 0.965 0.350 RESID 30 (V): 6.982 0.316 ----- -0.581 -0.713 1.029 RESID 31 (R): 3.005 -0.156 ----- 1.324 -0.058 -0.199 RESID 32 (I): 3.983 ----- ----- ----- -1.797 0.301 RESID 33 (G): -0.294 ----- ----- 0.956 ----- 0.190 RESID 34 (I): 5.815 0.072 ----- 0.475 -1.189 1.439 RESID 35 (N): 5.158 0.123 ----- -0.323 0.282 0.147 RESID 36 (A): -1.713 -0.262 ----- 0.108 -1.090 0.173 RESID 37 (P): ----- -0.157 ----- 0.739 -0.057 ----- RESID 38 (K): 1.524 -0.348 ----- 1.275 0.173 -0.128 RESID 39 (D): -4.108 -0.244 ----- -1.396 -1.131 -0.044 RESID 40 (V): 8.244 -0.483 ----- 2.007 -3.392 0.548 RESID 41 (A): 8.339 -0.541 ----- 0.568 -0.858 0.631 RESID 42 (V): 6.669 0.008 ----- -1.329 0.518 0.117 RESID 43 (H): -4.709 0.690 ----- -1.340 5.172 0.336 RESID 44 (R): ----- -0.425 ----- 2.123 ----- ----- RESID 45 (E): 3.200 0.363 ----- 0.266 0.528 -1.089 RESID 46 (E): 0.271 0.068 ----- 0.002 -2.093 2.303 RESID 47 (I): 3.669 -0.220 ----- -0.992 -3.179 -0.540 RESID 48 (Y): -0.031 -0.262 ----- -0.053 0.799 -0.582 RESID 49 (Q): -1.141 -0.132 ----- 0.497 -0.343 0.748 RESID 50 (R): 3.245 -0.179 ----- 1.645 0.148 -0.520 RESID 51 (I): -0.036 -0.057 ----- 0.131 0.086 0.790 RESID 52 (Q): 1.380 -0.137 ----- 0.687 0.867 0.527 RESID 53 (A): 0.097 0.021 ----- 0.089 -0.266 -0.232 RESID 54 (G): 1.718 ----- ----- 0.548 ----- -0.015 RESID 55 (L): 4.199 -0.661 ----- 1.248 -0.608 -0.140 RESID 56 (T): 0.684 -0.167 ----- -0.269 0.337 -0.539 RESID 57 (A): 3.455 -0.270 ----- 0.135 -1.437 0.533 RESID 58 (P): ----- 0.108 ----- -1.251 -0.467 ----- DATA CS_STAT_INFO N RMS: 3.780 ppm Count: 54 Average Difference: -1.905 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 62 Average Difference: 0.005 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 55 Average Difference: -0.176 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.693 ppm Count: 50 Average Difference: 0.288 +/- 1.686 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 54 Average Difference: -0.272 +/- 0.620 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 127.104 -1.246 RESID 2 (L): HA 4.588 4.588 4.856 -0.268 RESID 2 (L): CA 54.177 54.177 54.820 -0.643 RESID 2 (L): CB 42.383 42.383 42.831 -0.448 RESID 2 (L): H 8.415 8.415 8.485 -0.070 RESID 3 (I): N 130.863 130.863 123.374 7.489 RESID 3 (I): HA 4.853 4.853 4.465 0.388 RESID 3 (I): CA 60.319 60.319 60.722 -0.403 RESID 3 (I): CB 38.051 38.051 39.529 -1.478 RESID 3 (I): H 10.198 10.198 8.321 1.877 RESID 4 (L): N 123.561 123.561 125.326 -1.765 RESID 4 (L): HA 4.543 4.543 4.659 -0.116 RESID 4 (L): CA 52.407 52.407 53.959 -1.552 RESID 4 (L): CB 46.350 46.350 44.999 1.351 RESID 4 (L): H 8.846 8.846 8.271 0.575 RESID 5 (T): N 123.256 123.256 117.693 5.563 RESID 5 (T): HA 5.469 5.469 4.716 0.753 RESID 5 (T): CA 60.415 60.415 61.770 -1.355 RESID 5 (T): CB 69.449 69.449 69.632 -0.183 RESID 5 (T): H 9.094 9.094 8.345 0.749 RESID 6 (R): N 123.316 123.316 123.227 0.089 RESID 6 (R): HA 4.909 4.909 4.724 0.185 RESID 6 (R): CA 55.056 55.056 54.918 0.138 RESID 6 (R): CB 38.720 38.720 33.370 5.350 RESID 6 (R): H 9.161 9.161 8.476 0.685 RESID 7 (K): N 122.466 122.466 120.380 2.086 RESID 7 (K): HA 5.213 5.213 4.702 0.511 RESID 7 (K): CA 54.024 54.024 55.170 -1.146 RESID 7 (K): CB 33.909 33.909 35.399 -1.490 RESID 7 (K): H 9.295 9.295 8.997 0.298 RESID 8 (V): N 118.123 118.123 117.971 0.152 RESID 8 (V): HA 3.278 3.278 3.810 -0.532 RESID 8 (V): CA 65.914 65.914 63.479 2.435 RESID 8 (V): CB 31.589 31.589 31.190 0.399 RESID 8 (V): H 7.576 7.576 8.322 -0.746 RESID 9 (G): N 116.005 116.005 114.301 1.704 RESID 9 (G): CA 44.582 44.582 44.805 -0.223 RESID 9 (G): H 9.255 9.255 9.224 0.031 RESID 10 (E): N 119.485 119.485 119.822 -0.337 RESID 10 (E): HA 4.882 4.882 4.752 0.130 RESID 10 (E): CA 55.692 55.692 54.453 1.239 RESID 10 (E): CB 32.583 32.583 32.544 0.039 RESID 10 (E): H 8.364 8.364 7.877 0.487 RESID 11 (S): N 112.365 112.365 113.488 -1.123 RESID 11 (S): HA 5.866 5.866 5.443 0.423 RESID 11 (S): CA 57.942 57.942 57.059 0.883 RESID 11 (S): CB 67.035 67.035 66.108 0.927 RESID 11 (S): H 8.620 8.620 8.403 0.217 RESID 12 (I): N 124.398 124.398 119.975 4.423 RESID 12 (I): HA 4.342 4.342 4.449 -0.107 RESID 12 (I): CA 59.899 59.899 60.092 -0.193 RESID 12 (I): CB 42.791 42.791 43.120 -0.329 RESID 12 (I): H 9.260 9.260 8.895 0.365 RESID 13 (N): N 126.218 126.218 120.808 5.410 RESID 13 (N): HA 5.024 5.024 5.138 -0.114 RESID 13 (N): CA 53.319 53.319 52.487 0.832 RESID 13 (N): CB 41.462 41.462 41.549 -0.087 RESID 13 (N): H 9.364 9.364 8.494 0.870 RESID 14 (I): N 123.971 123.971 121.228 2.743 RESID 14 (I): HA 4.456 4.456 4.459 -0.003 RESID 14 (I): CA 60.571 60.571 60.712 -0.141 RESID 14 (I): CB 38.524 38.524 41.437 -2.913 RESID 14 (I): H 8.451 8.451 8.491 -0.040 RESID 15 (G): N 115.306 115.306 113.751 1.555 RESID 15 (G): CA 46.060 46.060 45.989 0.071 RESID 15 (G): H 9.075 9.075 8.622 0.453 RESID 16 (D): N 120.409 120.409 122.761 -2.352 RESID 16 (D): HA 4.909 4.909 4.748 0.161 RESID 16 (D): CA 55.357 55.357 54.270 1.087 RESID 16 (D): CB 42.270 42.270 41.309 0.961 RESID 16 (D): H 8.713 8.713 8.375 0.338 RESID 17 (D): N 115.565 115.565 119.918 -4.353 RESID 17 (D): HA 4.729 4.729 4.902 -0.173 RESID 17 (D): CA 54.123 54.123 54.537 -0.414 RESID 17 (D): CB 42.518 42.518 43.691 -1.173 RESID 17 (D): H 8.149 8.149 7.873 0.276 RESID 18 (I): N 118.660 118.660 119.783 -1.123 RESID 18 (I): HA 5.178 5.178 5.060 0.118 RESID 18 (I): CA 60.154 60.154 60.167 -0.013 RESID 18 (I): CB 39.612 39.612 42.376 -2.764 RESID 18 (I): H 7.181 7.181 7.763 -0.582 RESID 19 (T): N 122.893 122.893 120.494 2.399 RESID 19 (T): HA 5.104 5.104 5.060 0.044 RESID 19 (T): CA 60.949 60.949 61.392 -0.443 RESID 19 (T): CB 71.669 71.669 72.469 -0.800 RESID 19 (T): H 8.922 8.922 8.562 0.360 RESID 20 (I): N 123.852 123.852 121.726 2.126 RESID 20 (I): HA 4.841 4.841 4.882 -0.041 RESID 20 (I): CA 58.930 58.930 58.995 -0.064 RESID 20 (I): CB 40.300 40.300 41.836 -1.536 RESID 20 (I): H 8.930 8.930 9.178 -0.248 RESID 21 (T): N 123.855 123.855 120.330 3.525 RESID 21 (T): HA 4.821 4.821 4.916 -0.095 RESID 21 (T): CA 61.436 61.436 61.989 -0.553 RESID 21 (T): CB 71.939 71.939 71.831 0.108 RESID 21 (T): H 9.372 9.372 8.877 0.495 RESID 22 (I): N 125.561 125.561 128.036 -2.475 RESID 22 (I): HA 4.092 4.092 4.476 -0.384 RESID 22 (I): CA 59.103 59.103 58.494 0.609 RESID 22 (I): CB 33.852 33.852 37.889 -4.037 RESID 22 (I): H 8.107 8.107 8.571 -0.464 RESID 23 (L): N 129.208 129.208 128.670 0.538 RESID 23 (L): HA 4.267 4.267 4.360 -0.093 RESID 23 (L): CA 55.490 55.490 55.814 -0.324 RESID 23 (L): CB 42.233 42.233 41.590 0.643 RESID 23 (L): H 8.910 8.910 8.403 0.507 RESID 24 (G): N 104.396 104.396 103.956 0.440 RESID 24 (G): CA 45.968 45.968 44.934 1.034 RESID 24 (G): H 7.493 7.493 7.647 -0.154 RESID 25 (V): N 120.463 120.463 116.422 4.041 RESID 25 (V): HA 4.621 4.621 4.632 -0.011 RESID 25 (V): CA 61.523 61.523 58.861 2.662 RESID 25 (V): CB 35.733 35.733 35.307 0.426 RESID 25 (V): H 8.406 8.406 8.172 0.234 RESID 26 (S): N 121.835 121.835 117.353 4.482 RESID 26 (S): HA 4.612 4.612 4.651 -0.039 RESID 26 (S): CA 56.564 56.564 58.078 -1.514 RESID 26 (S): CB 63.858 63.858 63.334 0.524 RESID 26 (S): H 8.545 8.545 8.817 -0.272 RESID 27 (G): N 118.379 118.379 111.146 7.233 RESID 27 (G): CA 47.427 47.427 45.185 2.242 RESID 27 (G): H 8.714 8.714 8.462 0.252 RESID 28 (Q): N 124.776 124.776 122.788 1.988 RESID 28 (Q): HA 4.289 4.289 4.452 -0.163 RESID 28 (Q): CA 54.999 54.999 55.744 -0.745 RESID 28 (Q): CB 29.944 29.944 29.060 0.884 RESID 28 (Q): H 9.208 9.208 8.474 0.734 RESID 29 (Q): N 118.507 118.507 119.397 -0.890 RESID 29 (Q): HA 4.572 4.572 4.434 0.138 RESID 29 (Q): CB 31.386 31.386 30.297 1.089 RESID 29 (Q): H 8.423 8.423 7.997 0.426 RESID 30 (V): N 126.854 126.854 120.082 6.772 RESID 30 (V): HA 4.556 4.556 4.355 0.201 RESID 30 (V): CA 60.611 60.611 61.001 -0.390 RESID 30 (V): CB 34.293 34.293 35.238 -0.945 RESID 30 (V): H 9.304 9.304 8.296 1.008 RESID 31 (R): N 127.878 127.878 125.582 2.296 RESID 31 (R): HA 4.609 4.609 4.799 -0.190 RESID 31 (R): CA 55.568 55.568 54.869 0.699 RESID 31 (R): CB 31.531 31.531 33.193 -1.661 RESID 31 (R): H 8.683 8.683 8.914 -0.231 RESID 32 (I): N 127.071 127.071 123.352 3.719 RESID 32 (I): CB 40.655 40.655 42.606 -1.951 RESID 32 (I): H 8.958 8.958 8.535 0.423 RESID 33 (G): N 112.801 112.801 112.589 0.212 RESID 33 (G): CA 44.575 44.575 43.614 0.961 RESID 33 (G): H 9.114 9.114 8.996 0.118 RESID 34 (I): N 125.117 125.117 118.879 6.238 RESID 34 (I): HA 4.803 4.803 4.735 0.068 RESID 34 (I): CA 60.793 60.793 60.296 0.497 RESID 34 (I): CB 41.099 41.099 42.358 -1.259 RESID 34 (I): H 9.566 9.566 8.129 1.437 RESID 35 (N): N 129.274 129.274 123.778 5.496 RESID 35 (N): HA 5.079 5.079 4.943 0.136 RESID 35 (N): CA 52.186 52.186 52.556 -0.370 RESID 35 (N): CB 40.316 40.316 39.905 0.411 RESID 35 (N): H 8.908 8.908 8.735 0.173 RESID 36 (A): N 125.590 125.590 127.166 -1.576 RESID 36 (A): HA 5.062 5.062 5.252 -0.190 RESID 36 (A): CA 49.349 49.349 49.326 0.023 RESID 36 (A): CB 19.901 19.901 21.005 -1.104 RESID 36 (A): H 8.241 8.241 8.044 0.197 RESID 37 (P): HA 4.405 4.405 4.558 -0.153 RESID 37 (P): CA 62.896 62.896 62.159 0.737 RESID 37 (P): CB 32.402 32.402 32.460 -0.058 RESID 38 (K): N 120.951 120.951 120.622 0.329 RESID 38 (K): HA 3.763 3.763 4.141 -0.378 RESID 38 (K): CA 58.832 58.832 57.635 1.197 RESID 38 (K): CB 31.928 31.928 31.731 0.197 RESID 38 (K): H 8.549 8.549 8.565 -0.016 RESID 39 (D): N 113.835 113.835 118.915 -5.080 RESID 39 (D): HA 4.346 4.346 4.493 -0.147 RESID 39 (D): CA 54.069 54.069 55.186 -1.117 RESID 39 (D): CB 39.874 39.874 40.968 -1.094 RESID 39 (D): H 8.126 8.126 8.395 -0.269 RESID 40 (V): N 122.591 122.591 114.743 7.848 RESID 40 (V): HA 3.962 3.962 4.436 -0.474 RESID 40 (V): CA 61.925 61.925 59.811 2.114 RESID 40 (V): CB 31.845 31.845 35.158 -3.313 RESID 40 (V): H 8.002 8.002 7.510 0.492 RESID 41 (A): N 133.626 133.626 124.973 8.653 RESID 41 (A): HA 4.438 4.438 4.994 -0.556 RESID 41 (A): CA 52.191 52.191 51.360 0.831 RESID 41 (A): CB 19.050 19.050 20.106 -1.056 RESID 41 (A): H 8.884 8.884 8.260 0.624 RESID 42 (V): N 124.906 124.906 117.594 7.312 RESID 42 (V): HA 4.402 4.402 4.458 -0.056 RESID 42 (V): CA 60.561 60.561 61.592 -1.031 RESID 42 (V): CB 33.611 33.611 33.015 0.596 RESID 42 (V): H 7.812 7.812 7.779 0.033 RESID 43 (H): N 119.082 119.082 123.792 -4.710 RESID 43 (H): HA 5.459 5.459 4.799 0.660 RESID 43 (H): CA 53.943 53.943 55.238 -1.295 RESID 43 (H): CB 37.380 37.380 32.539 4.841 RESID 43 (H): H 8.652 8.652 8.401 0.251 RESID 44 (R): HA 3.949 3.949 4.466 -0.517 RESID 44 (R): CA 58.374 58.374 55.742 2.632 RESID 45 (E): N 126.045 126.045 121.547 4.498 RESID 45 (E): HA 4.344 4.344 4.017 0.327 RESID 45 (E): CA 59.920 59.920 60.038 -0.118 RESID 45 (E): CB 30.080 30.080 29.329 0.751 RESID 45 (E): H 7.873 7.873 8.997 -1.124 RESID 46 (E): N 118.418 118.418 118.151 0.267 RESID 46 (E): HA 4.248 4.248 4.159 0.089 RESID 46 (E): CA 58.767 58.767 59.088 -0.321 RESID 46 (E): CB 27.225 27.225 28.796 -1.571 RESID 46 (E): H 10.810 10.810 8.640 2.170 RESID 47 (I): N 122.170 122.170 119.316 2.854 RESID 47 (I): HA 3.816 3.816 3.863 -0.047 RESID 47 (I): CA 61.278 61.278 63.396 -2.118 RESID 47 (I): CB 35.483 35.483 38.122 -2.639 RESID 47 (I): H 7.221 7.221 7.653 -0.432 RESID 48 (Y): N 122.213 122.213 122.205 0.008 RESID 48 (Y): HA 3.653 3.653 3.936 -0.283 RESID 48 (Y): CA 62.020 62.020 61.977 0.043 RESID 48 (Y): CB 39.050 39.050 38.365 0.685 RESID 48 (Y): H 8.115 8.115 8.724 -0.609 RESID 49 (Q): N 115.426 115.426 116.605 -1.179 RESID 49 (Q): HA 3.846 3.846 3.957 -0.111 RESID 49 (Q): CA 58.445 58.445 58.285 0.160 RESID 49 (Q): CB 28.192 28.192 28.548 -0.356 RESID 49 (Q): H 8.602 8.602 7.891 0.711 RESID 50 (R): N 120.058 120.058 116.380 3.678 RESID 50 (R): HA 3.990 3.990 4.207 -0.217 RESID 50 (R): CA 59.013 59.013 57.093 1.920 RESID 50 (R): CB 30.293 30.293 30.290 0.003 RESID 50 (R): H 7.171 7.171 7.540 -0.369 RESID 51 (I): N 120.766 120.766 119.265 1.501 RESID 51 (I): HA 3.629 3.629 3.780 -0.151 RESID 51 (I): CA 64.305 64.305 63.585 0.720 RESID 51 (I): CB 37.943 37.943 38.136 -0.193 RESID 51 (I): H 7.893 7.893 7.177 0.716 RESID 52 (Q): N 119.013 119.013 117.413 1.600 RESID 52 (Q): HA 3.822 3.822 4.107 -0.285 RESID 52 (Q): CA 57.428 57.428 55.635 1.793 RESID 52 (Q): CB 28.280 28.280 27.619 0.661 RESID 52 (Q): H 7.907 7.907 7.501 0.406 RESID 53 (A): N 120.605 120.605 120.898 -0.293 RESID 53 (A): HA 4.186 4.186 4.139 0.047 RESID 53 (A): CA 53.157 53.157 52.943 0.214 RESID 53 (A): CB 18.644 18.644 19.091 -0.447 RESID 53 (A): H 7.592 7.592 7.025 0.567 RESID 54 (G): N 105.866 105.866 104.198 1.668 RESID 54 (G): CA 45.622 45.622 44.983 0.639 RESID 54 (G): H 7.720 7.720 7.821 -0.101 RESID 55 (L): N 120.773 120.773 115.805 4.968 RESID 55 (L): HA 4.326 4.326 4.755 -0.429 RESID 55 (L): CA 55.105 55.105 55.169 -0.064 RESID 55 (L): CB 42.247 42.247 43.215 -0.968 RESID 55 (L): H 7.697 7.697 7.550 0.147 RESID 56 (T): N 113.079 113.079 114.352 -1.273 RESID 56 (T): HA 4.253 4.253 3.773 0.480 RESID 56 (T): CA 61.320 61.320 63.304 -1.984 RESID 56 (T): CB 69.885 69.885 67.442 2.443 RESID 56 (T): H 7.743 7.743 8.157 -0.414 RESID 57 (A): N 127.233 127.233 121.738 5.495 RESID 57 (A): HA 4.503 4.503 4.559 -0.056 RESID 57 (A): CA 50.569 50.569 50.041 0.528 RESID 57 (A): CB 18.294 18.294 20.537 -2.243 RESID 57 (A): H 8.072 8.072 7.525 0.547 RESID 58 (P): HA 4.314 4.314 4.371 -0.057 RESID 58 (P): CA 63.364 63.364 62.767 0.598 RESID 58 (P): CB 31.856 31.856 32.335 -0.479 N HA C CA CB H RESID 3 (I): 7.489 0.388 ----- -0.403 -1.478 1.877 RESID 4 (L): -1.765 -0.116 ----- -1.552 1.351 0.575 RESID 5 (T): 5.563 0.753 ----- -1.355 -0.183 0.749 RESID 6 (R): 0.089 0.185 ----- 0.138 5.350 0.685 RESID 7 (K): 2.086 0.511 ----- -1.146 -1.490 0.298 RESID 8 (V): 0.152 -0.532 ----- 2.435 0.399 -0.746 RESID 9 (G): 1.704 ----- ----- -0.223 ----- 0.031 RESID 10 (E): -0.337 0.130 ----- 1.239 0.039 0.487 RESID 11 (S): -1.123 0.423 ----- 0.883 0.927 0.217 RESID 12 (I): 4.423 -0.107 ----- -0.193 -0.329 0.365 RESID 13 (N): 5.410 -0.114 ----- 0.832 -0.087 0.870 RESID 14 (I): 2.743 -0.003 ----- -0.141 -2.913 -0.040 RESID 15 (G): 1.555 ----- ----- 0.071 ----- 0.453 RESID 16 (D): -2.352 0.161 ----- 1.087 0.961 0.338 RESID 17 (D): -4.353 -0.173 ----- -0.414 -1.173 0.276 RESID 18 (I): -1.123 0.118 ----- -0.013 -2.764 -0.582 RESID 19 (T): 2.399 0.044 ----- -0.443 -0.800 0.360 RESID 20 (I): 2.126 -0.041 ----- -0.064 -1.536 -0.248 RESID 21 (T): 3.525 -0.095 ----- -0.553 0.108 0.495 RESID 22 (I): -2.475 -0.384 ----- 0.609 -4.037 -0.464 RESID 23 (L): 0.538 -0.093 ----- -0.324 0.643 0.507 RESID 24 (G): 0.440 ----- ----- 1.034 ----- -0.154 RESID 25 (V): 4.041 -0.011 ----- 2.662 0.426 0.234 RESID 26 (S): 4.482 -0.039 ----- -1.514 0.524 -0.272 RESID 27 (G): 7.233 ----- ----- 2.242 ----- 0.252 RESID 28 (Q): 1.988 -0.163 ----- -0.745 0.884 0.734 RESID 29 (Q): -0.890 0.138 ----- ----- 1.089 0.426 RESID 30 (V): 6.772 0.201 ----- -0.390 -0.945 1.008 RESID 31 (R): 2.296 -0.190 ----- 0.699 -1.661 -0.231 RESID 32 (I): 3.719 ----- ----- ----- -1.951 0.423 RESID 33 (G): 0.212 ----- ----- 0.961 ----- 0.118 RESID 34 (I): 6.238 0.068 ----- 0.497 -1.259 1.437 RESID 35 (N): 5.496 0.136 ----- -0.370 0.411 0.173 RESID 36 (A): -1.576 -0.190 ----- 0.023 -1.104 0.197 RESID 37 (P): ----- -0.153 ----- 0.737 -0.058 ----- RESID 38 (K): 0.329 -0.378 ----- 1.197 0.197 -0.016 RESID 39 (D): -5.080 -0.147 ----- -1.117 -1.094 -0.269 RESID 40 (V): 7.848 -0.474 ----- 2.114 -3.313 0.492 RESID 41 (A): 8.653 -0.556 ----- 0.831 -1.056 0.624 RESID 42 (V): 7.312 -0.056 ----- -1.031 0.596 0.033 RESID 43 (H): -4.710 0.660 ----- -1.295 4.841 0.251 RESID 44 (R): ----- -0.517 ----- 2.632 ----- ----- RESID 45 (E): 4.498 0.327 ----- -0.118 0.751 -1.124 RESID 46 (E): 0.267 0.089 ----- -0.321 -1.571 2.170 RESID 47 (I): 2.854 -0.047 ----- -2.118 -2.639 -0.432 RESID 48 (Y): 0.008 -0.283 ----- 0.043 0.685 -0.609 RESID 49 (Q): -1.179 -0.111 ----- 0.160 -0.356 0.711 RESID 50 (R): 3.678 -0.217 ----- 1.920 0.003 -0.369 RESID 51 (I): 1.501 -0.151 ----- 0.720 -0.193 0.716 RESID 52 (Q): 1.600 -0.285 ----- 1.793 0.661 0.406 RESID 53 (A): -0.293 0.047 ----- 0.214 -0.447 0.567 RESID 54 (G): 1.668 ----- ----- 0.639 ----- -0.101 RESID 55 (L): 4.968 -0.429 ----- -0.064 -0.968 0.147 RESID 56 (T): -1.273 0.480 ----- -1.984 2.443 -0.414 RESID 57 (A): 5.495 -0.056 ----- 0.528 -2.243 0.547 RESID 58 (P): ----- -0.057 ----- 0.598 -0.479 ----- DATA CS_STAT_INFO N RMS: 3.824 ppm Count: 54 Average Difference: -1.919 +/- 3.339 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 62 Average Difference: -0.007 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 55 Average Difference: -0.200 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.719 ppm Count: 50 Average Difference: 0.306 +/- 1.709 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 54 Average Difference: -0.261 +/- 0.590 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 125.858 125.858 127.306 -1.448 RESID 2 (L): HA 4.588 4.588 4.937 -0.349 RESID 2 (L): CA 54.177 54.177 54.481 -0.304 RESID 2 (L): CB 42.383 42.383 43.443 -1.060 RESID 2 (L): H 8.415 8.415 8.578 -0.163 RESID 3 (I): N 130.863 130.863 125.233 5.630 RESID 3 (I): HA 4.853 4.853 4.524 0.329 RESID 3 (I): CA 60.319 60.319 60.692 -0.373 RESID 3 (I): CB 38.051 38.051 39.627 -1.576 RESID 3 (I): H 10.198 10.198 8.302 1.896 RESID 4 (L): N 123.561 123.561 125.875 -2.314 RESID 4 (L): HA 4.543 4.543 4.681 -0.138 RESID 4 (L): CA 52.407 52.407 53.862 -1.455 RESID 4 (L): CB 46.350 46.350 44.977 1.373 RESID 4 (L): H 8.846 8.846 8.272 0.574 RESID 5 (T): N 123.256 123.256 117.086 6.170 RESID 5 (T): HA 5.469 5.469 4.713 0.756 RESID 5 (T): CA 60.415 60.415 61.487 -1.072 RESID 5 (T): CB 69.449 69.449 69.750 -0.301 RESID 5 (T): H 9.094 9.094 8.288 0.806 RESID 6 (R): N 123.316 123.316 122.308 1.008 RESID 6 (R): HA 4.909 4.909 5.063 -0.154 RESID 6 (R): CA 55.056 55.056 54.568 0.488 RESID 6 (R): CB 38.720 38.720 33.164 5.556 RESID 6 (R): H 9.161 9.161 8.426 0.735 RESID 7 (K): N 122.466 122.466 120.967 1.499 RESID 7 (K): HA 5.213 5.213 4.624 0.589 RESID 7 (K): CA 54.024 54.024 55.192 -1.168 RESID 7 (K): CB 33.909 33.909 35.815 -1.906 RESID 7 (K): H 9.295 9.295 8.737 0.558 RESID 8 (V): N 118.123 118.123 121.297 -3.174 RESID 8 (V): HA 3.278 3.278 3.867 -0.589 RESID 8 (V): CA 65.914 65.914 63.857 2.057 RESID 8 (V): CB 31.589 31.589 30.566 1.023 RESID 8 (V): H 7.576 7.576 8.521 -0.945 RESID 9 (G): N 116.005 116.005 115.238 0.767 RESID 9 (G): CA 44.582 44.582 44.731 -0.149 RESID 9 (G): H 9.255 9.255 9.335 -0.080 RESID 10 (E): N 119.485 119.485 120.707 -1.222 RESID 10 (E): HA 4.882 4.882 4.623 0.259 RESID 10 (E): CA 55.692 55.692 55.490 0.202 RESID 10 (E): CB 32.583 32.583 31.199 1.384 RESID 10 (E): H 8.364 8.364 8.377 -0.013 RESID 11 (S): N 112.365 112.365 112.589 -0.224 RESID 11 (S): HA 5.866 5.866 5.254 0.612 RESID 11 (S): CA 57.942 57.942 57.448 0.494 RESID 11 (S): CB 67.035 67.035 66.412 0.623 RESID 11 (S): H 8.620 8.620 8.392 0.228 RESID 12 (I): N 124.398 124.398 120.774 3.624 RESID 12 (I): HA 4.342 4.342 4.553 -0.211 RESID 12 (I): CA 59.899 59.899 59.538 0.361 RESID 12 (I): CB 42.791 42.791 42.296 0.495 RESID 12 (I): H 9.260 9.260 8.955 0.305 RESID 13 (N): N 126.218 126.218 120.946 5.272 RESID 13 (N): HA 5.024 5.024 5.084 -0.060 RESID 13 (N): CA 53.319 53.319 52.496 0.823 RESID 13 (N): CB 41.462 41.462 41.788 -0.325 RESID 13 (N): H 9.364 9.364 8.513 0.851 RESID 14 (I): N 123.971 123.971 121.535 2.436 RESID 14 (I): HA 4.456 4.456 4.445 0.011 RESID 14 (I): CA 60.571 60.571 60.764 -0.193 RESID 14 (I): CB 38.524 38.524 41.204 -2.680 RESID 14 (I): H 8.451 8.451 8.519 -0.068 RESID 15 (G): N 115.306 115.306 114.343 0.963 RESID 15 (G): CA 46.060 46.060 46.026 0.034 RESID 15 (G): H 9.075 9.075 8.574 0.501 RESID 16 (D): N 120.409 120.409 120.966 -0.557 RESID 16 (D): HA 4.909 4.909 4.702 0.207 RESID 16 (D): CA 55.357 55.357 54.080 1.277 RESID 16 (D): CB 42.270 42.270 41.303 0.967 RESID 16 (D): H 8.713 8.713 8.344 0.369 RESID 17 (D): N 115.565 115.565 120.012 -4.447 RESID 17 (D): HA 4.729 4.729 4.899 -0.170 RESID 17 (D): CA 54.123 54.123 54.692 -0.569 RESID 17 (D): CB 42.518 42.518 43.713 -1.195 RESID 17 (D): H 8.149 8.149 7.882 0.267 RESID 18 (I): N 118.660 118.660 119.520 -0.860 RESID 18 (I): HA 5.178 5.178 5.047 0.131 RESID 18 (I): CA 60.154 60.154 60.439 -0.285 RESID 18 (I): CB 39.612 39.612 42.370 -2.758 RESID 18 (I): H 7.181 7.181 7.711 -0.530 RESID 19 (T): N 122.893 122.893 120.829 2.064 RESID 19 (T): HA 5.104 5.104 5.002 0.102 RESID 19 (T): CA 60.949 60.949 61.424 -0.475 RESID 19 (T): CB 71.669 71.669 72.127 -0.458 RESID 19 (T): H 8.922 8.922 8.333 0.589 RESID 20 (I): N 123.852 123.852 121.563 2.289 RESID 20 (I): HA 4.841 4.841 5.035 -0.194 RESID 20 (I): CA 58.930 58.930 58.954 -0.024 RESID 20 (I): CB 40.300 40.300 41.916 -1.616 RESID 20 (I): H 8.930 8.930 9.087 -0.157 RESID 21 (T): N 123.855 123.855 120.369 3.486 RESID 21 (T): HA 4.821 4.821 4.888 -0.067 RESID 21 (T): CA 61.436 61.436 62.045 -0.610 RESID 21 (T): CB 71.939 71.939 71.958 -0.019 RESID 21 (T): H 9.372 9.372 8.876 0.496 RESID 22 (I): N 125.561 125.561 128.222 -2.661 RESID 22 (I): HA 4.092 4.092 4.402 -0.310 RESID 22 (I): CA 59.103 59.103 58.650 0.453 RESID 22 (I): CB 33.852 33.852 37.649 -3.797 RESID 22 (I): H 8.107 8.107 8.452 -0.345 RESID 23 (L): N 129.208 129.208 129.518 -0.310 RESID 23 (L): HA 4.267 4.267 4.179 0.088 RESID 23 (L): CA 55.490 55.490 55.853 -0.363 RESID 23 (L): CB 42.233 42.233 41.788 0.445 RESID 23 (L): H 8.910 8.910 8.205 0.705 RESID 24 (G): N 104.396 104.396 104.564 -0.168 RESID 24 (G): CA 45.968 45.968 44.687 1.282 RESID 24 (G): H 7.493 7.493 7.583 -0.090 RESID 25 (V): N 120.463 120.463 115.612 4.851 RESID 25 (V): HA 4.621 4.621 4.962 -0.341 RESID 25 (V): CA 61.523 61.523 58.428 3.095 RESID 25 (V): CB 35.733 35.733 35.283 0.450 RESID 25 (V): H 8.406 8.406 8.251 0.155 RESID 26 (S): N 121.835 121.835 117.537 4.298 RESID 26 (S): HA 4.612 4.612 4.662 -0.050 RESID 26 (S): CA 56.564 56.564 58.120 -1.556 RESID 26 (S): CB 63.858 63.858 63.276 0.582 RESID 26 (S): H 8.545 8.545 8.627 -0.082 RESID 27 (G): N 118.379 118.379 110.592 7.787 RESID 27 (G): CA 47.427 47.427 44.969 2.458 RESID 27 (G): H 8.714 8.714 8.323 0.391 RESID 28 (Q): N 124.776 124.776 122.743 2.033 RESID 28 (Q): HA 4.289 4.289 4.391 -0.102 RESID 28 (Q): CA 54.999 54.999 56.112 -1.113 RESID 28 (Q): CB 29.944 29.944 28.775 1.169 RESID 28 (Q): H 9.208 9.208 8.541 0.667 RESID 29 (Q): N 118.507 118.507 118.222 0.285 RESID 29 (Q): HA 4.572 4.572 4.496 0.076 RESID 29 (Q): CB 31.386 31.386 30.606 0.780 RESID 29 (Q): H 8.423 8.423 7.950 0.473 RESID 30 (V): N 126.854 126.854 119.275 7.579 RESID 30 (V): HA 4.556 4.556 4.309 0.247 RESID 30 (V): CA 60.611 60.611 61.337 -0.726 RESID 30 (V): CB 34.293 34.293 35.188 -0.895 RESID 30 (V): H 9.304 9.304 8.271 1.033 RESID 31 (R): N 127.878 127.878 125.878 2.000 RESID 31 (R): HA 4.609 4.609 4.798 -0.189 RESID 31 (R): CA 55.568 55.568 54.812 0.756 RESID 31 (R): CB 31.531 31.531 32.413 -0.882 RESID 31 (R): H 8.683 8.683 9.059 -0.376 RESID 32 (I): N 127.071 127.071 124.274 2.797 RESID 32 (I): CB 40.655 40.655 42.031 -1.376 RESID 32 (I): H 8.958 8.958 8.584 0.374 RESID 33 (G): N 112.801 112.801 113.116 -0.315 RESID 33 (G): CA 44.575 44.575 43.580 0.995 RESID 33 (G): H 9.114 9.114 9.005 0.109 RESID 34 (I): N 125.117 125.117 119.218 5.899 RESID 34 (I): HA 4.803 4.803 4.794 0.009 RESID 34 (I): CA 60.793 60.793 60.205 0.588 RESID 34 (I): CB 41.099 41.099 42.392 -1.293 RESID 34 (I): H 9.566 9.566 8.127 1.439 RESID 35 (N): N 129.274 129.274 123.724 5.550 RESID 35 (N): HA 5.079 5.079 4.934 0.145 RESID 35 (N): CA 52.186 52.186 52.614 -0.428 RESID 35 (N): CB 40.316 40.316 39.817 0.499 RESID 35 (N): H 8.908 8.908 8.675 0.233 RESID 36 (A): N 125.590 125.590 126.905 -1.315 RESID 36 (A): HA 5.062 5.062 5.284 -0.222 RESID 36 (A): CA 49.349 49.349 49.394 -0.045 RESID 36 (A): CB 19.901 19.901 21.001 -1.100 RESID 36 (A): H 8.241 8.241 8.014 0.227 RESID 37 (P): HA 4.405 4.405 4.517 -0.112 RESID 37 (P): CA 62.896 62.896 62.061 0.835 RESID 37 (P): CB 32.402 32.402 32.676 -0.274 RESID 38 (K): N 120.951 120.951 120.853 0.098 RESID 38 (K): HA 3.763 3.763 4.107 -0.344 RESID 38 (K): CA 58.832 58.832 57.567 1.265 RESID 38 (K): CB 31.928 31.928 31.652 0.276 RESID 38 (K): H 8.549 8.549 8.537 0.012 RESID 39 (D): N 113.835 113.835 118.841 -5.006 RESID 39 (D): HA 4.346 4.346 4.472 -0.126 RESID 39 (D): CA 54.069 54.069 55.224 -1.155 RESID 39 (D): CB 39.874 39.874 40.949 -1.075 RESID 39 (D): H 8.126 8.126 8.408 -0.282 RESID 40 (V): N 122.591 122.591 114.398 8.193 RESID 40 (V): HA 3.962 3.962 4.446 -0.484 RESID 40 (V): CA 61.925 61.925 59.758 2.167 RESID 40 (V): CB 31.845 31.845 35.298 -3.453 RESID 40 (V): H 8.002 8.002 7.414 0.588 RESID 41 (A): N 133.626 133.626 124.820 8.806 RESID 41 (A): HA 4.438 4.438 5.021 -0.583 RESID 41 (A): CA 52.191 52.191 51.371 0.820 RESID 41 (A): CB 19.050 19.050 20.174 -1.124 RESID 41 (A): H 8.884 8.884 8.270 0.614 RESID 42 (V): N 124.906 124.906 117.680 7.226 RESID 42 (V): HA 4.402 4.402 4.475 -0.073 RESID 42 (V): CA 60.561 60.561 61.583 -1.022 RESID 42 (V): CB 33.611 33.611 33.018 0.593 RESID 42 (V): H 7.812 7.812 7.773 0.039 RESID 43 (H): N 119.082 119.082 123.308 -4.226 RESID 43 (H): HA 5.459 5.459 4.759 0.700 RESID 43 (H): CA 53.943 53.943 55.104 -1.161 RESID 43 (H): CB 37.380 37.380 32.042 5.338 RESID 43 (H): H 8.652 8.652 8.422 0.230 RESID 44 (R): HA 3.949 3.949 4.402 -0.453 RESID 44 (R): CA 58.374 58.374 55.999 2.374 RESID 45 (E): N 126.045 126.045 122.253 3.792 RESID 45 (E): HA 4.344 4.344 3.969 0.375 RESID 45 (E): CA 59.920 59.920 60.046 -0.126 RESID 45 (E): CB 30.080 30.080 29.466 0.614 RESID 45 (E): H 7.873 7.873 8.954 -1.081 RESID 46 (E): N 118.418 118.418 116.684 1.734 RESID 46 (E): HA 4.248 4.248 4.212 0.036 RESID 46 (E): CA 58.767 58.767 58.566 0.201 RESID 46 (E): CB 27.225 27.225 28.795 -1.570 RESID 46 (E): H 10.810 10.810 8.858 1.952 RESID 47 (I): N 122.170 122.170 119.290 2.880 RESID 47 (I): HA 3.816 3.816 4.109 -0.293 RESID 47 (I): CA 61.278 61.278 61.548 -0.270 RESID 47 (I): CB 35.483 35.483 39.198 -3.715 RESID 47 (I): H 7.221 7.221 7.815 -0.594 RESID 48 (Y): N 122.213 122.213 123.044 -0.831 RESID 48 (Y): HA 3.653 3.653 3.927 -0.274 RESID 48 (Y): CA 62.020 62.020 62.054 -0.034 RESID 48 (Y): CB 39.050 39.050 38.541 0.509 RESID 48 (Y): H 8.115 8.115 8.825 -0.710 RESID 49 (Q): N 115.426 115.426 116.673 -1.247 RESID 49 (Q): HA 3.846 3.846 3.963 -0.117 RESID 49 (Q): CA 58.445 58.445 58.163 0.283 RESID 49 (Q): CB 28.192 28.192 28.561 -0.369 RESID 49 (Q): H 8.602 8.602 8.068 0.534 RESID 50 (R): N 120.058 120.058 116.303 3.755 RESID 50 (R): HA 3.990 3.990 4.204 -0.214 RESID 50 (R): CA 59.013 59.013 57.051 1.962 RESID 50 (R): CB 30.293 30.293 30.270 0.023 RESID 50 (R): H 7.171 7.171 7.557 -0.386 RESID 51 (I): N 120.766 120.766 119.341 1.425 RESID 51 (I): HA 3.629 3.629 3.792 -0.163 RESID 51 (I): CA 64.305 64.305 63.568 0.737 RESID 51 (I): CB 37.943 37.943 38.218 -0.275 RESID 51 (I): H 7.893 7.893 7.215 0.678 RESID 52 (Q): N 119.013 119.013 117.631 1.382 RESID 52 (Q): HA 3.822 3.822 3.989 -0.167 RESID 52 (Q): CA 57.428 57.428 56.495 0.934 RESID 52 (Q): CB 28.280 28.280 27.402 0.878 RESID 52 (Q): H 7.907 7.907 7.462 0.445 RESID 53 (A): N 120.605 120.605 120.649 -0.044 RESID 53 (A): HA 4.186 4.186 4.159 0.027 RESID 53 (A): CA 53.157 53.157 53.081 0.076 RESID 53 (A): CB 18.644 18.644 18.891 -0.247 RESID 53 (A): H 7.592 7.592 7.842 -0.250 RESID 54 (G): N 105.866 105.866 104.142 1.724 RESID 54 (G): CA 45.622 45.622 45.029 0.593 RESID 54 (G): H 7.720 7.720 7.719 0.001 RESID 55 (L): N 120.773 120.773 116.264 4.509 RESID 55 (L): HA 4.326 4.326 4.999 -0.673 RESID 55 (L): CA 55.105 55.105 53.894 1.211 RESID 55 (L): CB 42.247 42.247 42.570 -0.323 RESID 55 (L): H 7.697 7.697 7.749 -0.052 RESID 56 (T): N 113.079 113.079 112.736 0.343 RESID 56 (T): HA 4.253 4.253 4.425 -0.172 RESID 56 (T): CA 61.320 61.320 61.660 -0.340 RESID 56 (T): CB 69.885 69.885 69.724 0.161 RESID 56 (T): H 7.743 7.743 8.283 -0.540 RESID 57 (A): N 127.233 127.233 124.964 2.269 RESID 57 (A): HA 4.503 4.503 4.762 -0.259 RESID 57 (A): CA 50.569 50.569 50.432 0.137 RESID 57 (A): CB 18.294 18.294 20.276 -1.982 RESID 57 (A): H 8.072 8.072 7.521 0.551 RESID 58 (P): HA 4.314 4.314 4.388 -0.074 RESID 58 (P): CA 63.364 63.364 62.298 1.066 RESID 58 (P): CB 31.856 31.856 32.400 -0.544 N HA C CA CB H RESID 3 (I): 5.630 0.329 ----- -0.373 -1.576 1.896 RESID 4 (L): -2.314 -0.138 ----- -1.455 1.373 0.574 RESID 5 (T): 6.170 0.756 ----- -1.072 -0.301 0.806 RESID 6 (R): 1.008 -0.154 ----- 0.488 5.556 0.735 RESID 7 (K): 1.499 0.589 ----- -1.168 -1.906 0.558 RESID 8 (V): -3.174 -0.589 ----- 2.057 1.023 -0.945 RESID 9 (G): 0.767 ----- ----- -0.149 ----- -0.080 RESID 10 (E): -1.222 0.259 ----- 0.202 1.384 -0.013 RESID 11 (S): -0.224 0.612 ----- 0.494 0.623 0.228 RESID 12 (I): 3.624 -0.211 ----- 0.361 0.495 0.305 RESID 13 (N): 5.272 -0.060 ----- 0.823 -0.325 0.851 RESID 14 (I): 2.436 0.011 ----- -0.193 -2.680 -0.068 RESID 15 (G): 0.963 ----- ----- 0.034 ----- 0.501 RESID 16 (D): -0.557 0.207 ----- 1.277 0.967 0.369 RESID 17 (D): -4.447 -0.170 ----- -0.569 -1.195 0.267 RESID 18 (I): -0.860 0.131 ----- -0.285 -2.758 -0.530 RESID 19 (T): 2.064 0.102 ----- -0.475 -0.458 0.589 RESID 20 (I): 2.289 -0.194 ----- -0.024 -1.616 -0.157 RESID 21 (T): 3.486 -0.067 ----- -0.610 -0.019 0.496 RESID 22 (I): -2.661 -0.310 ----- 0.453 -3.797 -0.345 RESID 23 (L): -0.310 0.088 ----- -0.363 0.445 0.705 RESID 24 (G): -0.168 ----- ----- 1.282 ----- -0.090 RESID 25 (V): 4.851 -0.341 ----- 3.095 0.450 0.155 RESID 26 (S): 4.298 -0.050 ----- -1.556 0.582 -0.082 RESID 27 (G): 7.787 ----- ----- 2.458 ----- 0.391 RESID 28 (Q): 2.033 -0.102 ----- -1.113 1.169 0.667 RESID 29 (Q): 0.285 0.076 ----- ----- 0.780 0.473 RESID 30 (V): 7.579 0.247 ----- -0.726 -0.895 1.033 RESID 31 (R): 2.000 -0.189 ----- 0.756 -0.882 -0.376 RESID 32 (I): 2.797 ----- ----- ----- -1.376 0.374 RESID 33 (G): -0.315 ----- ----- 0.995 ----- 0.109 RESID 34 (I): 5.899 0.009 ----- 0.588 -1.293 1.439 RESID 35 (N): 5.550 0.145 ----- -0.428 0.499 0.233 RESID 36 (A): -1.315 -0.222 ----- -0.045 -1.100 0.227 RESID 37 (P): ----- -0.112 ----- 0.835 -0.274 ----- RESID 38 (K): 0.098 -0.344 ----- 1.265 0.276 0.012 RESID 39 (D): -5.006 -0.126 ----- -1.155 -1.075 -0.282 RESID 40 (V): 8.193 -0.484 ----- 2.167 -3.453 0.588 RESID 41 (A): 8.806 -0.583 ----- 0.820 -1.124 0.614 RESID 42 (V): 7.226 -0.073 ----- -1.022 0.593 0.039 RESID 43 (H): -4.226 0.700 ----- -1.161 5.338 0.230 RESID 44 (R): ----- -0.453 ----- 2.374 ----- ----- RESID 45 (E): 3.792 0.375 ----- -0.126 0.614 -1.081 RESID 46 (E): 1.734 0.036 ----- 0.201 -1.570 1.952 RESID 47 (I): 2.880 -0.293 ----- -0.270 -3.715 -0.594 RESID 48 (Y): -0.831 -0.274 ----- -0.034 0.509 -0.710 RESID 49 (Q): -1.247 -0.117 ----- 0.283 -0.369 0.534 RESID 50 (R): 3.755 -0.214 ----- 1.962 0.023 -0.386 RESID 51 (I): 1.425 -0.163 ----- 0.737 -0.275 0.678 RESID 52 (Q): 1.382 -0.167 ----- 0.934 0.878 0.445 RESID 53 (A): -0.044 0.027 ----- 0.076 -0.247 -0.250 RESID 54 (G): 1.724 ----- ----- 0.593 ----- 0.001 RESID 55 (L): 4.509 -0.673 ----- 1.211 -0.323 -0.052 RESID 56 (T): 0.343 -0.172 ----- -0.340 0.161 -0.540 RESID 57 (A): 2.269 -0.259 ----- 0.137 -1.982 0.551 RESID 58 (P): ----- -0.074 ----- 1.066 -0.544 ----- DATA CS_STAT_INFO N RMS: 3.722 ppm Count: 54 Average Difference: -1.779 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 62 Average Difference: 0.024 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 55 Average Difference: -0.273 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 50 Average Difference: 0.289 +/- 1.744 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 54 Average Difference: -0.238 +/- 0.598 ppm