For BMRB entry 19660: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.129 5.534 RESID 2 (Q): HA 5.398 5.398 5.100 0.298 RESID 2 (Q): C 174.668 174.668 174.817 -0.149 RESID 2 (Q): CA 53.772 53.772 54.969 -1.197 RESID 2 (Q): CB 32.023 32.023 33.218 -1.195 RESID 2 (Q): H 8.383 8.383 8.519 -0.136 RESID 3 (C): N 118.829 118.829 120.033 -1.204 RESID 3 (C): HA 5.146 5.146 5.141 0.005 RESID 3 (C): C 174.118 174.118 173.962 0.156 RESID 3 (C): CA 51.967 51.967 57.773 -5.806 RESID 3 (C): H 9.023 9.023 9.287 -0.264 RESID 4 (N): N 119.446 119.446 120.207 -0.761 RESID 4 (N): HA 5.032 5.032 4.965 0.067 RESID 4 (N): CA 54.360 54.360 53.727 0.633 RESID 4 (N): CB 39.627 39.627 39.967 -0.340 RESID 4 (N): H 9.225 9.225 8.761 0.464 RESID 5 (T): N 109.185 109.185 109.781 -0.596 RESID 5 (T): HA 4.934 4.934 4.812 0.122 RESID 5 (T): C 176.984 176.984 176.384 0.600 RESID 5 (T): CA 60.188 60.188 59.637 0.551 RESID 5 (T): CB 70.286 70.286 72.381 -2.095 RESID 5 (T): H 7.823 7.823 8.268 -0.445 RESID 6 (L): N 123.023 123.023 120.130 2.893 RESID 6 (L): HA 3.973 3.973 4.270 -0.297 RESID 6 (L): CA 57.624 57.624 57.240 0.384 RESID 6 (L): CB 42.892 42.892 41.895 0.997 RESID 6 (L): H 8.958 8.958 8.855 0.103 RESID 7 (D): N 115.117 115.117 118.183 -3.066 RESID 7 (D): HA 4.534 4.534 4.548 -0.014 RESID 7 (D): C 176.415 176.415 176.940 -0.525 RESID 7 (D): CA 53.740 53.740 54.404 -0.664 RESID 7 (D): CB 40.155 40.155 40.952 -0.797 RESID 7 (D): H 8.258 8.258 7.843 0.414 RESID 8 (G): N 106.811 106.811 105.945 0.866 RESID 8 (G): C 174.831 174.831 174.878 -0.047 RESID 8 (G): CA 45.409 45.409 44.955 0.454 RESID 8 (G): H 7.669 7.669 7.762 -0.093 RESID 9 (G): N 109.185 109.185 108.881 0.304 RESID 9 (G): C 173.522 173.522 172.578 0.944 RESID 9 (G): CA 44.078 44.078 44.296 -0.218 RESID 9 (G): H 7.501 7.501 7.773 -0.272 RESID 10 (T): N 109.837 109.837 111.215 -1.378 RESID 10 (T): HA 5.220 5.220 4.795 0.425 RESID 10 (T): CA 60.357 60.357 60.583 -0.226 RESID 10 (T): CB 72.680 72.680 71.223 1.457 RESID 10 (T): H 8.115 8.115 8.025 0.090 RESID 11 (E): N 121.356 121.356 122.737 -1.381 RESID 11 (E): HA 4.626 4.626 4.783 -0.157 RESID 11 (E): C 174.150 174.150 175.316 -1.166 RESID 11 (E): CA 54.669 54.669 54.127 0.542 RESID 11 (E): CB 33.344 33.344 33.315 0.029 RESID 11 (E): H 9.133 9.133 9.218 -0.085 RESID 12 (E): N 125.546 125.546 121.041 4.505 RESID 12 (E): HA 4.466 4.466 4.536 -0.070 RESID 12 (E): C 176.388 176.388 175.920 0.468 RESID 12 (E): CA 55.607 55.607 55.290 0.317 RESID 12 (E): CB 29.840 29.840 29.991 -0.151 RESID 12 (E): H 8.710 8.710 8.604 0.106 RESID 13 (C): N 125.853 125.853 125.428 0.425 RESID 13 (C): HA 4.917 4.917 4.926 -0.009 RESID 13 (C): CA 52.626 52.626 58.699 -6.073 RESID 13 (C): CB 37.284 37.284 26.893 10.391 RESID 13 (C): H 8.840 8.840 8.451 0.389 RESID 14 (I): N 127.700 127.700 123.762 3.938 RESID 14 (I): HA 4.292 4.292 4.562 -0.270 RESID 14 (I): CA 60.386 60.386 58.924 1.462 RESID 14 (I): H 8.387 8.387 8.490 -0.103 RESID 15 (P): HA 4.429 4.429 4.428 0.001 RESID 15 (P): CA 63.787 63.787 64.942 -1.155 RESID 15 (P): CB 32.406 32.406 31.644 0.762 RESID 16 (G): N 111.774 111.774 106.322 5.452 RESID 16 (G): CA 46.034 46.034 45.607 0.427 RESID 16 (G): H 8.752 8.752 8.532 0.220 RESID 17 (I): N 118.758 118.758 116.068 2.690 RESID 17 (I): HA 3.970 3.970 4.086 -0.116 RESID 17 (I): CA 62.088 62.088 61.365 0.723 RESID 17 (I): CB 39.291 39.291 39.458 -0.167 RESID 17 (I): H 7.527 7.527 7.226 0.300 RESID 18 (Y): HA 4.700 4.700 4.539 0.161 RESID 18 (Y): CA 57.373 57.373 57.312 0.061 RESID 18 (Y): CB 39.765 39.765 36.150 3.615 RESID 19 (N): N 118.488 118.488 119.379 -0.891 RESID 19 (N): HA 4.748 4.748 4.831 -0.083 RESID 19 (N): C 174.728 174.728 175.272 -0.544 RESID 19 (N): CA 52.796 52.796 53.311 -0.515 RESID 19 (N): CB 39.389 39.389 41.405 -2.016 RESID 19 (N): H 8.512 8.512 8.806 -0.294 RESID 20 (V): N 114.324 114.324 115.152 -0.828 RESID 20 (V): HA 4.687 4.687 4.650 0.037 RESID 20 (V): C 173.641 173.641 173.828 -0.187 RESID 20 (V): CA 60.122 60.122 60.521 -0.399 RESID 20 (V): CB 36.941 36.941 35.054 1.887 RESID 20 (V): H 8.064 8.064 8.095 -0.031 RESID 21 (C): N 117.375 117.375 116.329 1.046 RESID 21 (C): HA 5.531 5.531 4.875 0.656 RESID 21 (C): C 169.343 169.343 172.881 -3.538 RESID 21 (C): CA 52.500 52.500 58.260 -5.760 RESID 21 (C): CB 38.420 38.420 29.412 9.008 RESID 21 (C): H 9.308 9.308 8.174 1.134 RESID 22 (V): N 118.966 118.966 120.887 -1.921 RESID 22 (V): HA 5.479 5.479 4.419 1.060 RESID 22 (V): CA 60.604 60.604 61.093 -0.489 RESID 22 (V): CB 36.237 36.237 34.927 1.310 RESID 22 (V): H 9.168 9.168 7.988 1.180 RESID 23 (H): N 127.041 127.041 126.067 0.974 RESID 23 (H): HA 5.515 5.515 4.779 0.737 RESID 23 (H): CA 54.238 54.238 54.402 -0.164 RESID 23 (H): CB 34.402 34.402 31.943 2.459 RESID 23 (H): H 9.214 9.214 8.518 0.696 RESID 24 (Y): N 132.376 132.376 129.702 2.674 RESID 24 (Y): HA 4.623 4.623 4.411 0.212 RESID 24 (Y): CA 56.650 56.650 57.040 -0.390 RESID 24 (Y): CB 41.048 41.048 39.293 1.755 RESID 24 (Y): H 8.967 8.967 8.884 0.083 RESID 25 (K): HA 4.829 4.829 4.433 0.396 RESID 25 (K): C 173.479 173.479 174.759 -1.280 RESID 25 (K): CA 56.248 56.248 55.115 1.133 RESID 25 (K): CB 36.269 36.269 34.317 1.952 RESID 25 (K): H 8.028 8.028 8.136 -0.108 RESID 26 (S): N 125.633 125.633 120.939 4.694 RESID 26 (S): HA 4.959 4.959 4.697 0.262 RESID 26 (S): C 174.081 174.081 173.714 0.367 RESID 26 (S): CA 56.012 56.012 57.310 -1.298 RESID 26 (S): CB 66.581 66.581 66.264 0.317 RESID 26 (S): H 9.314 9.314 8.518 0.796 RESID 27 (E): N 118.790 118.790 121.149 -2.359 RESID 27 (E): HA 4.076 4.076 4.185 -0.109 RESID 27 (E): CA 59.149 59.149 58.053 1.096 RESID 27 (E): CB 29.512 29.512 29.938 -0.426 RESID 27 (E): H 8.848 8.848 8.571 0.277 RESID 28 (D): N 114.555 114.555 119.977 -5.422 RESID 28 (D): HA 4.818 4.818 4.703 0.115 RESID 28 (D): C 175.500 175.500 175.478 0.022 RESID 28 (D): CA 54.565 54.565 54.829 -0.264 RESID 28 (D): CB 43.282 43.282 41.483 1.799 RESID 28 (D): H 8.145 8.145 8.331 -0.186 RESID 29 (E): N 119.483 119.483 117.568 1.915 RESID 29 (E): HA 4.785 4.785 4.602 0.183 RESID 29 (E): C 173.282 173.282 174.001 -0.719 RESID 29 (E): CA 55.671 55.671 55.514 0.157 RESID 29 (E): CB 33.870 33.870 32.612 1.258 RESID 29 (E): H 7.774 7.774 7.967 -0.193 RESID 30 (E): N 122.376 122.376 121.338 1.038 RESID 30 (E): HA 5.483 5.483 4.901 0.582 RESID 30 (E): C 174.486 174.486 174.712 -0.226 RESID 30 (E): CA 55.052 55.052 56.012 -0.960 RESID 30 (E): CB 32.853 32.853 32.165 0.688 RESID 30 (E): H 8.419 8.419 8.614 -0.195 RESID 31 (Y): N 119.914 119.914 121.998 -2.084 RESID 31 (Y): HA 4.990 4.990 4.990 0.000 RESID 31 (Y): C 173.240 173.240 173.013 0.227 RESID 31 (Y): CA 57.358 57.358 56.363 0.995 RESID 31 (Y): CB 40.759 40.759 41.371 -0.612 RESID 31 (Y): H 9.089 9.089 8.707 0.382 RESID 32 (K): N 121.363 121.363 120.673 0.690 RESID 32 (K): HA 5.456 5.456 4.860 0.596 RESID 32 (K): CA 55.934 55.934 56.064 -0.130 RESID 32 (K): CB 37.342 37.342 35.702 1.640 RESID 32 (K): H 8.643 8.643 8.514 0.129 RESID 33 (S): N 113.477 113.477 116.784 -3.307 RESID 33 (S): HA 4.599 4.599 4.752 -0.153 RESID 33 (S): C 174.210 174.210 172.490 1.720 RESID 33 (S): CA 58.123 58.123 58.355 -0.232 RESID 33 (S): CB 66.263 66.263 65.063 1.200 RESID 33 (S): H 8.151 8.151 8.143 0.008 RESID 34 (C): N 118.998 118.998 121.915 -2.917 RESID 34 (C): HA 5.294 5.294 4.651 0.643 RESID 34 (C): C 175.636 175.636 173.299 2.337 RESID 34 (C): CA 58.728 58.728 59.193 -0.465 RESID 34 (C): CB 45.514 45.514 30.156 15.358 RESID 34 (C): H 8.652 8.652 8.642 0.010 RESID 35 (G): N 112.013 112.013 107.402 4.611 RESID 35 (G): CA 45.922 45.922 45.927 -0.005 RESID 35 (G): H 9.451 9.451 8.353 1.098 RESID 36 (I): N 118.738 118.738 119.464 -0.726 RESID 36 (I): HA 4.851 4.851 4.772 0.079 RESID 36 (I): CA 59.877 59.877 59.343 0.534 RESID 36 (I): H 8.576 8.576 7.851 0.725 RESID 37 (Q): HA 3.947 3.947 3.906 0.041 RESID 37 (Q): CB 28.265 28.265 28.447 -0.182 RESID 38 (E): N 117.838 117.838 117.543 0.295 RESID 38 (E): HA 4.054 4.054 4.073 -0.019 RESID 38 (E): C 177.610 177.610 178.347 -0.737 RESID 38 (E): CA 59.831 59.831 59.102 0.729 RESID 38 (E): H 9.140 9.140 8.622 0.518 RESID 39 (E): N 117.727 117.727 118.957 -1.230 RESID 39 (E): HA 4.362 4.362 4.335 0.027 RESID 39 (E): C 177.387 177.387 179.346 -1.959 RESID 39 (E): CA 57.157 57.157 58.305 -1.148 RESID 39 (E): CB 29.808 29.808 30.304 -0.496 RESID 39 (E): H 7.933 7.933 7.945 -0.012 RESID 40 (C): N 117.847 117.847 120.141 -2.294 RESID 40 (C): HA 4.372 4.372 4.210 0.162 RESID 40 (C): C 174.430 174.430 176.878 -2.448 RESID 40 (C): CA 58.787 58.787 63.445 -4.658 RESID 40 (C): CB 44.304 44.304 26.037 18.267 RESID 40 (C): H 7.745 7.745 8.799 -1.054 RESID 41 (E): N 120.521 120.521 119.650 0.871 RESID 41 (E): HA 4.338 4.338 4.019 0.319 RESID 41 (E): CA 56.224 56.224 58.649 -2.425 RESID 41 (E): CB 31.100 31.100 29.382 1.718 RESID 41 (E): H 7.680 7.680 8.266 -0.586 RESID 42 (D): N 121.236 121.236 119.584 1.652 RESID 42 (D): HA 4.592 4.592 4.366 0.226 RESID 42 (D): CA 54.574 54.574 56.344 -1.770 RESID 42 (D): CB 41.194 41.194 40.965 0.229 RESID 42 (D): H 8.254 8.254 7.596 0.658 RESID 43 (A): N 124.610 124.610 122.519 2.091 RESID 43 (A): HA 4.480 4.480 4.317 0.163 RESID 43 (A): CA 51.986 51.986 51.963 0.023 RESID 43 (A): CB 20.651 20.651 17.975 2.676 RESID 43 (A): H 8.104 8.104 7.461 0.643 RESID 44 (E): N 121.280 121.280 124.392 -3.112 RESID 44 (E): HA 4.227 4.227 4.202 0.025 RESID 44 (E): CA 57.213 57.213 57.210 0.003 RESID 44 (E): H 8.565 8.565 7.899 0.666 RESID 45 (G): N 111.878 111.878 111.756 0.122 RESID 45 (G): CA 45.797 45.797 44.596 1.202 RESID 45 (G): H 8.749 8.749 8.969 -0.220 RESID 46 (A): N 122.249 122.249 123.380 -1.131 RESID 46 (A): HA 4.556 4.556 4.704 -0.148 RESID 46 (A): CA 51.249 51.249 51.296 -0.047 RESID 46 (A): CB 21.348 21.348 20.796 0.552 RESID 46 (A): H 7.818 7.818 7.637 0.181 RESID 47 (T): N 116.571 116.571 115.409 1.162 RESID 47 (T): HA 4.305 4.305 4.451 -0.146 RESID 47 (T): CA 61.924 61.924 61.197 0.727 RESID 47 (T): H 8.387 8.387 8.246 0.141 RESID 48 (V): N 127.683 127.683 126.520 1.163 RESID 48 (V): HA 4.633 4.633 4.263 0.370 RESID 48 (V): CB 34.335 34.335 32.029 2.306 RESID 48 (V): H 8.695 8.695 8.437 0.258 RESID 49 (L): N 129.662 129.662 127.949 1.713 RESID 49 (L): HA 4.722 4.722 4.628 0.094 RESID 49 (L): CA 53.810 53.810 54.284 -0.474 RESID 49 (L): CB 44.590 44.590 44.270 0.320 RESID 49 (L): H 8.594 8.594 8.329 0.265 RESID 50 (C): N 123.551 123.551 123.380 0.171 RESID 50 (C): HA 5.739 5.739 4.768 0.971 RESID 50 (C): CA 54.289 54.289 57.576 -3.287 RESID 50 (C): CB 46.424 46.424 28.465 17.959 RESID 50 (C): H 8.910 8.910 8.273 0.637 RESID 51 (C): N 119.604 119.604 125.976 -6.372 RESID 51 (C): HA 5.369 5.369 4.859 0.510 RESID 51 (C): CA 51.599 51.599 55.739 -4.139 RESID 51 (C): CB 45.504 45.504 27.767 17.736 RESID 51 (C): H 9.281 9.281 8.987 0.294 RESID 52 (P): HA 4.978 4.978 4.276 0.702 RESID 52 (P): C 175.082 175.082 176.660 -1.578 RESID 52 (P): CA 64.434 64.434 63.821 0.613 RESID 52 (P): CB 32.434 32.434 32.264 0.170 RESID 53 (E): N 121.348 121.348 119.204 2.144 RESID 53 (E): HA 4.551 4.551 4.462 0.089 RESID 53 (E): C 174.317 174.317 174.947 -0.630 RESID 53 (E): CA 55.705 55.705 55.131 0.574 RESID 53 (E): CB 32.075 32.075 30.992 1.083 RESID 53 (E): H 7.232 7.232 7.870 -0.638 RESID 54 (D): N 118.893 118.893 117.418 1.475 RESID 54 (D): HA 4.870 4.870 4.576 0.294 RESID 54 (D): C 177.950 177.950 176.289 1.661 RESID 54 (D): CA 55.550 55.550 53.326 2.224 RESID 54 (D): CB 41.587 41.587 41.694 -0.107 RESID 54 (D): H 8.230 8.230 8.360 -0.130 RESID 55 (L): N 113.945 113.945 118.726 -4.781 RESID 55 (L): HA 3.690 3.690 3.831 -0.141 RESID 55 (L): C 176.734 176.734 176.506 0.228 RESID 55 (L): CA 55.646 55.646 55.305 0.341 RESID 55 (L): CB 37.694 37.694 39.468 -1.774 RESID 55 (L): H 9.462 9.462 8.801 0.661 RESID 56 (C): N 112.784 112.784 119.031 -6.247 RESID 56 (C): HA 4.514 4.514 4.442 0.072 RESID 56 (C): CA 56.921 56.921 58.052 -1.131 RESID 56 (C): CB 46.728 46.728 27.913 18.815 RESID 56 (C): H 7.647 7.647 9.041 -1.394 N HA C CA CB H RESID 3 (C): -1.204 0.005 0.156 -5.806 ----- -0.264 RESID 4 (N): -0.761 0.067 ----- 0.633 -0.340 0.464 RESID 5 (T): -0.596 0.122 0.600 0.551 -2.095 -0.445 RESID 6 (L): 2.893 -0.297 ----- 0.384 0.997 0.103 RESID 7 (D): -3.066 -0.014 -0.525 -0.664 -0.797 0.414 RESID 8 (G): 0.866 ----- -0.047 0.454 ----- -0.093 RESID 9 (G): 0.304 ----- 0.944 -0.218 ----- -0.272 RESID 10 (T): -1.378 0.425 ----- -0.226 1.457 0.090 RESID 11 (E): -1.381 -0.157 -1.166 0.542 0.029 -0.085 RESID 12 (E): 4.505 -0.070 0.468 0.317 -0.151 0.106 RESID 13 (C): 0.425 -0.009 ----- -6.073 10.391 0.389 RESID 14 (I): 3.938 -0.270 ----- 1.462 ----- -0.103 RESID 15 (P): ----- 0.001 ----- -1.155 0.762 ----- RESID 16 (G): 5.452 ----- ----- 0.427 ----- 0.220 RESID 17 (I): 2.690 -0.116 ----- 0.723 -0.167 0.300 RESID 18 (Y): ----- 0.161 ----- 0.061 3.615 ----- RESID 19 (N): -0.891 -0.083 -0.544 -0.515 -2.016 -0.294 RESID 20 (V): -0.828 0.037 -0.187 -0.399 1.887 -0.031 RESID 21 (C): 1.046 0.656 -3.538 -5.760 9.008 1.134 RESID 22 (V): -1.921 1.060 ----- -0.489 1.310 1.180 RESID 23 (H): 0.974 0.737 ----- -0.164 2.459 0.696 RESID 24 (Y): 2.674 0.212 ----- -0.390 1.755 0.083 RESID 25 (K): ----- 0.396 -1.280 1.133 1.952 -0.108 RESID 26 (S): 4.694 0.262 0.367 -1.298 0.317 0.796 RESID 27 (E): -2.359 -0.109 ----- 1.096 -0.426 0.277 RESID 28 (D): -5.422 0.115 0.022 -0.264 1.799 -0.186 RESID 29 (E): 1.915 0.183 -0.719 0.157 1.258 -0.193 RESID 30 (E): 1.038 0.582 -0.226 -0.960 0.688 -0.195 RESID 31 (Y): -2.084 0.000 0.227 0.995 -0.612 0.382 RESID 32 (K): 0.690 0.596 ----- -0.130 1.640 0.129 RESID 33 (S): -3.307 -0.153 1.720 -0.232 1.200 0.008 RESID 34 (C): -2.917 0.643 2.337 -0.465 15.358 0.010 RESID 35 (G): 4.611 ----- ----- -0.005 ----- 1.098 RESID 36 (I): -0.726 0.079 ----- 0.534 ----- 0.725 RESID 37 (Q): ----- 0.041 ----- ----- -0.182 ----- RESID 38 (E): 0.295 -0.019 -0.737 0.729 ----- 0.518 RESID 39 (E): -1.230 0.027 -1.959 -1.148 -0.496 -0.012 RESID 40 (C): -2.294 0.162 -2.448 -4.658 18.267 -1.054 RESID 41 (E): 0.871 0.319 ----- -2.425 1.718 -0.586 RESID 42 (D): 1.652 0.226 ----- -1.770 0.229 0.658 RESID 43 (A): 2.091 0.163 ----- 0.023 2.676 0.643 RESID 44 (E): -3.112 0.025 ----- 0.003 ----- 0.666 RESID 45 (G): 0.122 ----- ----- 1.202 ----- -0.220 RESID 46 (A): -1.131 -0.148 ----- -0.047 0.552 0.181 RESID 47 (T): 1.162 -0.146 ----- 0.727 ----- 0.141 RESID 48 (V): 1.163 0.370 ----- ----- 2.306 0.258 RESID 49 (L): 1.713 0.094 ----- -0.474 0.320 0.265 RESID 50 (C): 0.171 0.971 ----- -3.287 17.959 0.637 RESID 51 (C): -6.372 0.510 ----- -4.139 17.736 0.294 RESID 52 (P): ----- 0.702 -1.578 0.613 0.170 ----- RESID 53 (E): 2.144 0.089 -0.630 0.574 1.083 -0.638 RESID 54 (D): 1.475 0.294 1.661 2.224 -0.107 -0.130 RESID 55 (L): -4.781 -0.141 0.228 0.341 -1.774 0.661 RESID 56 (C): -6.247 0.072 ----- -1.131 18.815 -1.394 DATA CS_STAT_INFO N RMS: 2.797 ppm Count: 50 Average Difference: -0.062 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 60 Average Difference: -0.176 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 26 Average Difference: 0.269 +/- 1.281 ppm DATA CS_STAT_INFO CA RMS: 1.887 ppm Count: 53 Average Difference: 0.558 +/- 1.820 ppm DATA CS_STAT_INFO CB RMS: 6.442 ppm Count: 44 Average Difference: -2.940 +/- 5.798 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 51 Average Difference: -0.139 +/- 0.503 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.081 5.582 RESID 2 (Q): HA 5.398 5.398 5.170 0.228 RESID 2 (Q): C 174.668 174.668 174.809 -0.141 RESID 2 (Q): CA 53.772 53.772 54.768 -0.996 RESID 2 (Q): CB 32.023 32.023 33.273 -1.250 RESID 2 (Q): H 8.383 8.383 8.358 0.025 RESID 3 (C): N 118.829 118.829 120.025 -1.196 RESID 3 (C): HA 5.146 5.146 5.130 0.016 RESID 3 (C): C 174.118 174.118 174.062 0.056 RESID 3 (C): CA 51.967 51.967 57.782 -5.815 RESID 3 (C): H 9.023 9.023 9.245 -0.222 RESID 4 (N): N 119.446 119.446 121.184 -1.738 RESID 4 (N): HA 5.032 5.032 5.313 -0.281 RESID 4 (N): CA 54.360 54.360 53.580 0.780 RESID 4 (N): CB 39.627 39.627 40.087 -0.460 RESID 4 (N): H 9.225 9.225 8.626 0.599 RESID 5 (T): N 109.185 109.185 110.697 -1.512 RESID 5 (T): HA 4.934 4.934 4.874 0.060 RESID 5 (T): C 176.984 176.984 176.014 0.970 RESID 5 (T): CA 60.188 60.188 59.859 0.329 RESID 5 (T): CB 70.286 70.286 72.272 -1.986 RESID 5 (T): H 7.823 7.823 8.169 -0.346 RESID 6 (L): N 123.023 123.023 120.188 2.835 RESID 6 (L): HA 3.973 3.973 4.347 -0.374 RESID 6 (L): CA 57.624 57.624 57.822 -0.198 RESID 6 (L): CB 42.892 42.892 41.732 1.160 RESID 6 (L): H 8.958 8.958 8.697 0.261 RESID 7 (D): N 115.117 115.117 118.606 -3.489 RESID 7 (D): HA 4.534 4.534 4.590 -0.056 RESID 7 (D): C 176.415 176.415 177.165 -0.750 RESID 7 (D): CA 53.740 53.740 54.060 -0.320 RESID 7 (D): CB 40.155 40.155 40.743 -0.588 RESID 7 (D): H 8.258 8.258 7.883 0.375 RESID 8 (G): N 106.811 106.811 106.279 0.532 RESID 8 (G): C 174.831 174.831 175.115 -0.284 RESID 8 (G): CA 45.409 45.409 44.928 0.481 RESID 8 (G): H 7.669 7.669 7.848 -0.179 RESID 9 (G): N 109.185 109.185 107.987 1.198 RESID 9 (G): C 173.522 173.522 173.336 0.186 RESID 9 (G): CA 44.078 44.078 44.351 -0.273 RESID 9 (G): H 7.501 7.501 8.024 -0.523 RESID 10 (T): N 109.837 109.837 111.803 -1.966 RESID 10 (T): HA 5.220 5.220 4.884 0.336 RESID 10 (T): CA 60.357 60.357 60.750 -0.393 RESID 10 (T): CB 72.680 72.680 71.151 1.529 RESID 10 (T): H 8.115 8.115 8.047 0.068 RESID 11 (E): N 121.356 121.356 123.225 -1.869 RESID 11 (E): HA 4.626 4.626 4.694 -0.068 RESID 11 (E): C 174.150 174.150 175.636 -1.486 RESID 11 (E): CA 54.669 54.669 54.701 -0.032 RESID 11 (E): CB 33.344 33.344 33.610 -0.266 RESID 11 (E): H 9.133 9.133 9.025 0.108 RESID 12 (E): N 125.546 125.546 122.094 3.452 RESID 12 (E): HA 4.466 4.466 4.578 -0.112 RESID 12 (E): C 176.388 176.388 175.698 0.690 RESID 12 (E): CA 55.607 55.607 55.434 0.173 RESID 12 (E): CB 29.840 29.840 29.179 0.661 RESID 12 (E): H 8.710 8.710 8.692 0.018 RESID 13 (C): N 125.853 125.853 124.880 0.973 RESID 13 (C): HA 4.917 4.917 4.839 0.078 RESID 13 (C): CA 52.626 52.626 58.498 -5.872 RESID 13 (C): CB 37.284 37.284 26.634 10.650 RESID 13 (C): H 8.840 8.840 8.553 0.287 RESID 14 (I): N 127.700 127.700 122.696 5.004 RESID 14 (I): HA 4.292 4.292 4.622 -0.330 RESID 14 (I): CA 60.386 60.386 58.300 2.086 RESID 14 (I): H 8.387 8.387 8.381 0.006 RESID 15 (P): HA 4.429 4.429 4.374 0.055 RESID 15 (P): CA 63.787 63.787 63.432 0.355 RESID 15 (P): CB 32.406 32.406 30.241 2.165 RESID 16 (G): N 111.774 111.774 111.451 0.323 RESID 16 (G): CA 46.034 46.034 45.794 0.240 RESID 16 (G): H 8.752 8.752 8.231 0.521 RESID 17 (I): N 118.758 118.758 121.119 -2.361 RESID 17 (I): HA 3.970 3.970 4.016 -0.046 RESID 17 (I): CA 62.088 62.088 61.490 0.598 RESID 17 (I): CB 39.291 39.291 38.374 0.917 RESID 17 (I): H 7.527 7.527 7.678 -0.151 RESID 18 (Y): HA 4.700 4.700 4.862 -0.162 RESID 18 (Y): CA 57.373 57.373 55.942 1.431 RESID 18 (Y): CB 39.765 39.765 38.332 1.433 RESID 19 (N): N 118.488 118.488 121.328 -2.840 RESID 19 (N): HA 4.748 4.748 4.940 -0.192 RESID 19 (N): C 174.728 174.728 174.758 -0.030 RESID 19 (N): CA 52.796 52.796 53.300 -0.504 RESID 19 (N): CB 39.389 39.389 41.179 -1.790 RESID 19 (N): H 8.512 8.512 9.166 -0.654 RESID 20 (V): N 114.324 114.324 115.955 -1.631 RESID 20 (V): HA 4.687 4.687 4.661 0.026 RESID 20 (V): C 173.641 173.641 174.157 -0.516 RESID 20 (V): CA 60.122 60.122 60.294 -0.172 RESID 20 (V): CB 36.941 36.941 34.578 2.363 RESID 20 (V): H 8.064 8.064 8.295 -0.231 RESID 21 (C): N 117.375 117.375 115.637 1.738 RESID 21 (C): HA 5.531 5.531 4.792 0.739 RESID 21 (C): C 169.343 169.343 172.656 -3.313 RESID 21 (C): CA 52.500 52.500 57.643 -5.143 RESID 21 (C): CB 38.420 38.420 29.743 8.677 RESID 21 (C): H 9.308 9.308 8.213 1.095 RESID 22 (V): N 118.966 118.966 120.355 -1.389 RESID 22 (V): HA 5.479 5.479 4.504 0.975 RESID 22 (V): CA 60.604 60.604 61.309 -0.705 RESID 22 (V): CB 36.237 36.237 35.797 0.440 RESID 22 (V): H 9.168 9.168 8.378 0.790 RESID 23 (H): N 127.041 127.041 126.186 0.855 RESID 23 (H): HA 5.515 5.515 4.766 0.749 RESID 23 (H): CA 54.238 54.238 54.342 -0.104 RESID 23 (H): CB 34.402 34.402 31.893 2.509 RESID 23 (H): H 9.214 9.214 8.464 0.750 RESID 24 (Y): N 132.376 132.376 129.431 2.945 RESID 24 (Y): HA 4.623 4.623 4.428 0.195 RESID 24 (Y): CA 56.650 56.650 57.041 -0.391 RESID 24 (Y): CB 41.048 41.048 39.478 1.570 RESID 24 (Y): H 8.967 8.967 8.925 0.042 RESID 25 (K): HA 4.829 4.829 4.432 0.397 RESID 25 (K): C 173.479 173.479 174.815 -1.336 RESID 25 (K): CA 56.248 56.248 55.352 0.895 RESID 25 (K): CB 36.269 36.269 34.281 1.988 RESID 25 (K): H 8.028 8.028 8.147 -0.119 RESID 26 (S): N 125.633 125.633 121.546 4.087 RESID 26 (S): HA 4.959 4.959 4.694 0.265 RESID 26 (S): C 174.081 174.081 173.592 0.489 RESID 26 (S): CA 56.012 56.012 57.395 -1.383 RESID 26 (S): CB 66.581 66.581 66.240 0.341 RESID 26 (S): H 9.314 9.314 8.703 0.611 RESID 27 (E): N 118.790 118.790 121.198 -2.408 RESID 27 (E): HA 4.076 4.076 4.208 -0.132 RESID 27 (E): CA 59.149 59.149 57.921 1.228 RESID 27 (E): CB 29.512 29.512 29.930 -0.418 RESID 27 (E): H 8.848 8.848 8.624 0.224 RESID 28 (D): N 114.555 114.555 120.067 -5.512 RESID 28 (D): HA 4.818 4.818 4.688 0.130 RESID 28 (D): C 175.500 175.500 175.638 -0.138 RESID 28 (D): CA 54.565 54.565 54.975 -0.410 RESID 28 (D): CB 43.282 43.282 41.599 1.683 RESID 28 (D): H 8.145 8.145 8.336 -0.191 RESID 29 (E): N 119.483 119.483 117.982 1.501 RESID 29 (E): HA 4.785 4.785 4.592 0.193 RESID 29 (E): C 173.282 173.282 173.952 -0.670 RESID 29 (E): CA 55.671 55.671 55.501 0.171 RESID 29 (E): CB 33.870 33.870 32.551 1.319 RESID 29 (E): H 7.774 7.774 7.954 -0.180 RESID 30 (E): N 122.376 122.376 121.400 0.976 RESID 30 (E): HA 5.483 5.483 4.920 0.563 RESID 30 (E): C 174.486 174.486 174.704 -0.218 RESID 30 (E): CA 55.052 55.052 55.989 -0.937 RESID 30 (E): CB 32.853 32.853 32.188 0.665 RESID 30 (E): H 8.419 8.419 8.617 -0.198 RESID 31 (Y): N 119.914 119.914 122.012 -2.098 RESID 31 (Y): HA 4.990 4.990 4.994 -0.004 RESID 31 (Y): C 173.240 173.240 173.012 0.228 RESID 31 (Y): CA 57.358 57.358 56.424 0.934 RESID 31 (Y): CB 40.759 40.759 41.453 -0.694 RESID 31 (Y): H 9.089 9.089 8.748 0.341 RESID 32 (K): N 121.363 121.363 120.196 1.167 RESID 32 (K): HA 5.456 5.456 4.813 0.643 RESID 32 (K): CA 55.934 55.934 56.068 -0.134 RESID 32 (K): CB 37.342 37.342 35.753 1.589 RESID 32 (K): H 8.643 8.643 8.543 0.100 RESID 33 (S): N 113.477 113.477 117.014 -3.537 RESID 33 (S): HA 4.599 4.599 4.765 -0.166 RESID 33 (S): C 174.210 174.210 172.460 1.750 RESID 33 (S): CA 58.123 58.123 58.894 -0.771 RESID 33 (S): CB 66.263 66.263 65.627 0.636 RESID 33 (S): H 8.151 8.151 8.157 -0.006 RESID 34 (C): N 118.998 118.998 122.886 -3.888 RESID 34 (C): HA 5.294 5.294 4.592 0.702 RESID 34 (C): C 175.636 175.636 173.236 2.400 RESID 34 (C): CA 58.728 58.728 59.308 -0.580 RESID 34 (C): CB 45.514 45.514 29.882 15.632 RESID 34 (C): H 8.652 8.652 8.567 0.085 RESID 35 (G): N 112.013 112.013 108.498 3.515 RESID 35 (G): CA 45.922 45.922 45.970 -0.048 RESID 35 (G): H 9.451 9.451 8.496 0.955 RESID 36 (I): N 118.738 118.738 119.756 -1.018 RESID 36 (I): HA 4.851 4.851 4.679 0.172 RESID 36 (I): CA 59.877 59.877 58.827 1.050 RESID 36 (I): H 8.576 8.576 7.994 0.582 RESID 37 (Q): HA 3.947 3.947 3.829 0.118 RESID 37 (Q): CB 28.265 28.265 28.237 0.028 RESID 38 (E): N 117.838 117.838 116.699 1.139 RESID 38 (E): HA 4.054 4.054 4.054 -0.000 RESID 38 (E): C 177.610 177.610 177.223 0.387 RESID 38 (E): CA 59.831 59.831 58.919 0.912 RESID 38 (E): H 9.140 9.140 8.615 0.525 RESID 39 (E): N 117.727 117.727 116.854 0.873 RESID 39 (E): HA 4.362 4.362 4.346 0.016 RESID 39 (E): C 177.387 177.387 179.145 -1.758 RESID 39 (E): CA 57.157 57.157 57.980 -0.823 RESID 39 (E): CB 29.808 29.808 30.032 -0.224 RESID 39 (E): H 7.933 7.933 7.864 0.069 RESID 40 (C): N 117.847 117.847 120.092 -2.245 RESID 40 (C): HA 4.372 4.372 4.356 0.016 RESID 40 (C): C 174.430 174.430 177.059 -2.629 RESID 40 (C): CA 58.787 58.787 62.405 -3.618 RESID 40 (C): CB 44.304 44.304 26.448 17.856 RESID 40 (C): H 7.745 7.745 8.782 -1.037 RESID 41 (E): N 120.521 120.521 119.606 0.915 RESID 41 (E): HA 4.338 4.338 4.037 0.301 RESID 41 (E): CA 56.224 56.224 58.483 -2.259 RESID 41 (E): CB 31.100 31.100 29.361 1.739 RESID 41 (E): H 7.680 7.680 8.243 -0.563 RESID 42 (D): N 121.236 121.236 117.881 3.355 RESID 42 (D): HA 4.592 4.592 4.341 0.251 RESID 42 (D): CA 54.574 54.574 55.739 -1.165 RESID 42 (D): CB 41.194 41.194 40.415 0.779 RESID 42 (D): H 8.254 8.254 7.559 0.695 RESID 43 (A): N 124.610 124.610 123.667 0.943 RESID 43 (A): HA 4.480 4.480 4.123 0.357 RESID 43 (A): CA 51.986 51.986 52.761 -0.775 RESID 43 (A): CB 20.651 20.651 18.688 1.963 RESID 43 (A): H 8.104 8.104 7.435 0.669 RESID 44 (E): N 121.280 121.280 126.080 -4.800 RESID 44 (E): HA 4.227 4.227 4.225 0.002 RESID 44 (E): CA 57.213 57.213 57.581 -0.368 RESID 44 (E): H 8.565 8.565 8.198 0.367 RESID 45 (G): N 111.878 111.878 109.963 1.915 RESID 45 (G): CA 45.797 45.797 45.596 0.201 RESID 45 (G): H 8.749 8.749 8.610 0.139 RESID 46 (A): N 122.249 122.249 122.012 0.237 RESID 46 (A): HA 4.556 4.556 4.696 -0.140 RESID 46 (A): CA 51.249 51.249 51.567 -0.318 RESID 46 (A): CB 21.348 21.348 21.267 0.081 RESID 46 (A): H 7.818 7.818 7.483 0.335 RESID 47 (T): N 116.571 116.571 115.160 1.411 RESID 47 (T): HA 4.305 4.305 4.505 -0.200 RESID 47 (T): CA 61.924 61.924 61.099 0.825 RESID 47 (T): H 8.387 8.387 8.148 0.239 RESID 48 (V): N 127.683 127.683 127.384 0.299 RESID 48 (V): HA 4.633 4.633 4.410 0.223 RESID 48 (V): CB 34.335 34.335 32.975 1.360 RESID 48 (V): H 8.695 8.695 8.441 0.254 RESID 49 (L): N 129.662 129.662 127.140 2.522 RESID 49 (L): HA 4.722 4.722 4.709 0.013 RESID 49 (L): CA 53.810 53.810 54.569 -0.759 RESID 49 (L): CB 44.590 44.590 43.385 1.205 RESID 49 (L): H 8.594 8.594 8.162 0.432 RESID 50 (C): N 123.551 123.551 124.089 -0.538 RESID 50 (C): HA 5.739 5.739 4.774 0.965 RESID 50 (C): CA 54.289 54.289 57.717 -3.428 RESID 50 (C): CB 46.424 46.424 28.335 18.089 RESID 50 (C): H 8.910 8.910 8.272 0.638 RESID 51 (C): N 119.604 119.604 125.932 -6.328 RESID 51 (C): HA 5.369 5.369 4.860 0.509 RESID 51 (C): CA 51.599 51.599 55.718 -4.119 RESID 51 (C): CB 45.504 45.504 27.755 17.749 RESID 51 (C): H 9.281 9.281 9.000 0.281 RESID 52 (P): HA 4.978 4.978 4.343 0.635 RESID 52 (P): C 175.082 175.082 176.474 -1.392 RESID 52 (P): CA 64.434 64.434 63.650 0.784 RESID 52 (P): CB 32.434 32.434 32.294 0.140 RESID 53 (E): N 121.348 121.348 118.730 2.618 RESID 53 (E): HA 4.551 4.551 4.422 0.129 RESID 53 (E): C 174.317 174.317 175.542 -1.225 RESID 53 (E): CA 55.705 55.705 55.491 0.214 RESID 53 (E): CB 32.075 32.075 30.783 1.292 RESID 53 (E): H 7.232 7.232 7.802 -0.570 RESID 54 (D): N 118.893 118.893 119.201 -0.308 RESID 54 (D): HA 4.870 4.870 4.648 0.222 RESID 54 (D): C 177.950 177.950 176.195 1.755 RESID 54 (D): CA 55.550 55.550 53.844 1.706 RESID 54 (D): CB 41.587 41.587 41.922 -0.335 RESID 54 (D): H 8.230 8.230 8.376 -0.146 RESID 55 (L): N 113.945 113.945 119.450 -5.505 RESID 55 (L): HA 3.690 3.690 3.898 -0.208 RESID 55 (L): C 176.734 176.734 176.584 0.150 RESID 55 (L): CA 55.646 55.646 55.384 0.262 RESID 55 (L): CB 37.694 37.694 39.243 -1.549 RESID 55 (L): H 9.462 9.462 8.948 0.514 RESID 56 (C): N 112.784 112.784 119.105 -6.321 RESID 56 (C): HA 4.514 4.514 4.430 0.084 RESID 56 (C): CA 56.921 56.921 58.070 -1.149 RESID 56 (C): CB 46.728 46.728 27.873 18.855 RESID 56 (C): H 7.647 7.647 9.055 -1.408 N HA C CA CB H RESID 3 (C): -1.196 0.016 0.056 -5.815 ----- -0.222 RESID 4 (N): -1.738 -0.281 ----- 0.780 -0.460 0.599 RESID 5 (T): -1.512 0.060 0.970 0.329 -1.986 -0.346 RESID 6 (L): 2.835 -0.374 ----- -0.198 1.160 0.261 RESID 7 (D): -3.489 -0.056 -0.750 -0.320 -0.588 0.375 RESID 8 (G): 0.532 ----- -0.284 0.481 ----- -0.179 RESID 9 (G): 1.198 ----- 0.186 -0.273 ----- -0.523 RESID 10 (T): -1.966 0.336 ----- -0.393 1.529 0.068 RESID 11 (E): -1.869 -0.068 -1.486 -0.032 -0.266 0.108 RESID 12 (E): 3.452 -0.112 0.690 0.173 0.661 0.018 RESID 13 (C): 0.973 0.078 ----- -5.872 10.650 0.287 RESID 14 (I): 5.004 -0.330 ----- 2.086 ----- 0.006 RESID 15 (P): ----- 0.055 ----- 0.355 2.165 ----- RESID 16 (G): 0.323 ----- ----- 0.240 ----- 0.521 RESID 17 (I): -2.361 -0.046 ----- 0.598 0.917 -0.151 RESID 18 (Y): ----- -0.162 ----- 1.431 1.433 ----- RESID 19 (N): -2.840 -0.192 -0.030 -0.504 -1.790 -0.654 RESID 20 (V): -1.631 0.026 -0.516 -0.172 2.363 -0.231 RESID 21 (C): 1.738 0.739 -3.313 -5.143 8.677 1.095 RESID 22 (V): -1.389 0.975 ----- -0.705 0.440 0.790 RESID 23 (H): 0.855 0.749 ----- -0.104 2.509 0.750 RESID 24 (Y): 2.945 0.195 ----- -0.391 1.570 0.042 RESID 25 (K): ----- 0.397 -1.336 0.895 1.988 -0.119 RESID 26 (S): 4.087 0.265 0.489 -1.383 0.341 0.611 RESID 27 (E): -2.408 -0.132 ----- 1.228 -0.418 0.224 RESID 28 (D): -5.512 0.130 -0.138 -0.410 1.683 -0.191 RESID 29 (E): 1.501 0.193 -0.670 0.171 1.319 -0.180 RESID 30 (E): 0.976 0.563 -0.218 -0.937 0.665 -0.198 RESID 31 (Y): -2.098 -0.004 0.228 0.934 -0.694 0.341 RESID 32 (K): 1.167 0.643 ----- -0.134 1.589 0.100 RESID 33 (S): -3.537 -0.166 1.750 -0.771 0.636 -0.006 RESID 34 (C): -3.888 0.702 2.400 -0.580 15.632 0.085 RESID 35 (G): 3.515 ----- ----- -0.048 ----- 0.955 RESID 36 (I): -1.018 0.172 ----- 1.050 ----- 0.582 RESID 37 (Q): ----- 0.118 ----- ----- 0.028 ----- RESID 38 (E): 1.139 -0.000 0.387 0.912 ----- 0.525 RESID 39 (E): 0.873 0.016 -1.758 -0.823 -0.224 0.069 RESID 40 (C): -2.245 0.016 -2.629 -3.618 17.856 -1.037 RESID 41 (E): 0.915 0.301 ----- -2.259 1.739 -0.563 RESID 42 (D): 3.355 0.251 ----- -1.165 0.779 0.695 RESID 43 (A): 0.943 0.357 ----- -0.775 1.963 0.669 RESID 44 (E): -4.800 0.002 ----- -0.368 ----- 0.367 RESID 45 (G): 1.915 ----- ----- 0.201 ----- 0.139 RESID 46 (A): 0.237 -0.140 ----- -0.318 0.081 0.335 RESID 47 (T): 1.411 -0.200 ----- 0.825 ----- 0.239 RESID 48 (V): 0.299 0.223 ----- ----- 1.360 0.254 RESID 49 (L): 2.522 0.013 ----- -0.759 1.205 0.432 RESID 50 (C): -0.538 0.965 ----- -3.428 18.089 0.638 RESID 51 (C): -6.328 0.509 ----- -4.119 17.749 0.281 RESID 52 (P): ----- 0.635 -1.392 0.784 0.140 ----- RESID 53 (E): 2.618 0.129 -1.225 0.214 1.292 -0.570 RESID 54 (D): -0.308 0.222 1.755 1.706 -0.335 -0.146 RESID 55 (L): -5.505 -0.208 0.150 0.262 -1.549 0.514 RESID 56 (C): -6.321 0.084 ----- -1.149 18.855 -1.408 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 50 Average Difference: 0.232 +/- 2.889 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 60 Average Difference: -0.162 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.296 ppm Count: 26 Average Difference: 0.263 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 1.791 ppm Count: 53 Average Difference: 0.534 +/- 1.726 ppm DATA CS_STAT_INFO CB RMS: 6.419 ppm Count: 44 Average Difference: -2.943 +/- 5.770 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 51 Average Difference: -0.123 +/- 0.484 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 118.730 6.933 RESID 2 (Q): HA 5.398 5.398 5.133 0.265 RESID 2 (Q): C 174.668 174.668 174.747 -0.079 RESID 2 (Q): CA 53.772 53.772 54.914 -1.142 RESID 2 (Q): CB 32.023 32.023 32.987 -0.964 RESID 2 (Q): H 8.383 8.383 8.359 0.024 RESID 3 (C): N 118.829 118.829 120.430 -1.601 RESID 3 (C): HA 5.146 5.146 5.088 0.058 RESID 3 (C): C 174.118 174.118 174.002 0.116 RESID 3 (C): CA 51.967 51.967 57.885 -5.918 RESID 3 (C): H 9.023 9.023 9.256 -0.233 RESID 4 (N): N 119.446 119.446 121.415 -1.969 RESID 4 (N): HA 5.032 5.032 5.263 -0.231 RESID 4 (N): CA 54.360 54.360 53.613 0.747 RESID 4 (N): CB 39.627 39.627 40.049 -0.422 RESID 4 (N): H 9.225 9.225 8.581 0.644 RESID 5 (T): N 109.185 109.185 109.637 -0.452 RESID 5 (T): HA 4.934 4.934 4.870 0.064 RESID 5 (T): C 176.984 176.984 176.139 0.845 RESID 5 (T): CA 60.188 60.188 59.555 0.633 RESID 5 (T): CB 70.286 70.286 72.672 -2.386 RESID 5 (T): H 7.823 7.823 8.168 -0.345 RESID 6 (L): N 123.023 123.023 120.349 2.674 RESID 6 (L): HA 3.973 3.973 4.313 -0.340 RESID 6 (L): CA 57.624 57.624 57.253 0.371 RESID 6 (L): CB 42.892 42.892 41.796 1.096 RESID 6 (L): H 8.958 8.958 8.703 0.255 RESID 7 (D): N 115.117 115.117 118.442 -3.325 RESID 7 (D): HA 4.534 4.534 4.569 -0.035 RESID 7 (D): C 176.415 176.415 177.058 -0.643 RESID 7 (D): CA 53.740 53.740 54.612 -0.872 RESID 7 (D): CB 40.155 40.155 40.974 -0.819 RESID 7 (D): H 8.258 8.258 7.911 0.347 RESID 8 (G): N 106.811 106.811 105.898 0.913 RESID 8 (G): C 174.831 174.831 174.909 -0.078 RESID 8 (G): CA 45.409 45.409 45.002 0.407 RESID 8 (G): H 7.669 7.669 7.788 -0.119 RESID 9 (G): N 109.185 109.185 108.934 0.251 RESID 9 (G): C 173.522 173.522 172.852 0.670 RESID 9 (G): CA 44.078 44.078 44.210 -0.132 RESID 9 (G): H 7.501 7.501 7.693 -0.192 RESID 10 (T): N 109.837 109.837 111.558 -1.721 RESID 10 (T): HA 5.220 5.220 4.914 0.306 RESID 10 (T): CA 60.357 60.357 60.607 -0.250 RESID 10 (T): CB 72.680 72.680 71.155 1.525 RESID 10 (T): H 8.115 8.115 7.998 0.117 RESID 11 (E): N 121.356 121.356 122.553 -1.197 RESID 11 (E): HA 4.626 4.626 4.750 -0.124 RESID 11 (E): C 174.150 174.150 175.474 -1.324 RESID 11 (E): CA 54.669 54.669 54.230 0.439 RESID 11 (E): CB 33.344 33.344 32.964 0.380 RESID 11 (E): H 9.133 9.133 9.133 -0.000 RESID 12 (E): N 125.546 125.546 122.499 3.047 RESID 12 (E): HA 4.466 4.466 4.563 -0.097 RESID 12 (E): C 176.388 176.388 175.899 0.489 RESID 12 (E): CA 55.607 55.607 55.854 -0.247 RESID 12 (E): CB 29.840 29.840 30.077 -0.237 RESID 12 (E): H 8.710 8.710 8.654 0.056 RESID 13 (C): N 125.853 125.853 124.882 0.971 RESID 13 (C): HA 4.917 4.917 4.739 0.178 RESID 13 (C): CA 52.626 52.626 58.971 -6.345 RESID 13 (C): CB 37.284 37.284 26.524 10.760 RESID 13 (C): H 8.840 8.840 8.414 0.426 RESID 14 (I): N 127.700 127.700 123.471 4.229 RESID 14 (I): HA 4.292 4.292 4.503 -0.210 RESID 14 (I): CA 60.386 60.386 58.642 1.744 RESID 14 (I): H 8.387 8.387 8.326 0.061 RESID 15 (P): HA 4.429 4.429 4.369 0.060 RESID 15 (P): CA 63.787 63.787 63.435 0.352 RESID 15 (P): CB 32.406 32.406 30.323 2.083 RESID 16 (G): N 111.774 111.774 111.324 0.450 RESID 16 (G): CA 46.034 46.034 45.358 0.675 RESID 16 (G): H 8.752 8.752 7.984 0.768 RESID 17 (I): N 118.758 118.758 120.937 -2.179 RESID 17 (I): HA 3.970 3.970 3.823 0.147 RESID 17 (I): CA 62.088 62.088 62.634 -0.546 RESID 17 (I): CB 39.291 39.291 38.017 1.274 RESID 17 (I): H 7.527 7.527 7.635 -0.108 RESID 18 (Y): HA 4.700 4.700 4.867 -0.167 RESID 18 (Y): CA 57.373 57.373 56.018 1.355 RESID 18 (Y): CB 39.765 39.765 38.815 0.950 RESID 19 (N): N 118.488 118.488 121.514 -3.026 RESID 19 (N): HA 4.748 4.748 4.897 -0.149 RESID 19 (N): C 174.728 174.728 174.770 -0.042 RESID 19 (N): CA 52.796 52.796 53.382 -0.586 RESID 19 (N): CB 39.389 39.389 41.317 -1.928 RESID 19 (N): H 8.512 8.512 9.124 -0.612 RESID 20 (V): N 114.324 114.324 114.856 -0.532 RESID 20 (V): HA 4.687 4.687 4.686 0.001 RESID 20 (V): C 173.641 173.641 174.033 -0.392 RESID 20 (V): CA 60.122 60.122 60.503 -0.381 RESID 20 (V): CB 36.941 36.941 35.013 1.928 RESID 20 (V): H 8.064 8.064 8.132 -0.068 RESID 21 (C): N 117.375 117.375 116.083 1.292 RESID 21 (C): HA 5.531 5.531 4.805 0.726 RESID 21 (C): C 169.343 169.343 172.766 -3.423 RESID 21 (C): CA 52.500 52.500 57.897 -5.397 RESID 21 (C): CB 38.420 38.420 29.393 9.027 RESID 21 (C): H 9.308 9.308 8.185 1.123 RESID 22 (V): N 118.966 118.966 120.469 -1.503 RESID 22 (V): HA 5.479 5.479 4.502 0.977 RESID 22 (V): CA 60.604 60.604 61.281 -0.677 RESID 22 (V): CB 36.237 36.237 35.723 0.514 RESID 22 (V): H 9.168 9.168 8.340 0.828 RESID 23 (H): N 127.041 127.041 126.266 0.775 RESID 23 (H): HA 5.515 5.515 4.775 0.740 RESID 23 (H): CA 54.238 54.238 54.384 -0.146 RESID 23 (H): CB 34.402 34.402 31.797 2.604 RESID 23 (H): H 9.214 9.214 8.481 0.733 RESID 24 (Y): N 132.376 132.376 129.731 2.645 RESID 24 (Y): HA 4.623 4.623 4.407 0.216 RESID 24 (Y): CA 56.650 56.650 57.038 -0.388 RESID 24 (Y): CB 41.048 41.048 39.299 1.749 RESID 24 (Y): H 8.967 8.967 8.858 0.109 RESID 25 (K): HA 4.829 4.829 4.426 0.403 RESID 25 (K): C 173.479 173.479 174.786 -1.307 RESID 25 (K): CA 56.248 56.248 55.156 1.092 RESID 25 (K): CB 36.269 36.269 34.266 2.003 RESID 25 (K): H 8.028 8.028 8.136 -0.108 RESID 26 (S): N 125.633 125.633 120.867 4.766 RESID 26 (S): HA 4.959 4.959 4.719 0.240 RESID 26 (S): C 174.081 174.081 173.779 0.302 RESID 26 (S): CA 56.012 56.012 57.259 -1.247 RESID 26 (S): CB 66.581 66.581 66.140 0.441 RESID 26 (S): H 9.314 9.314 8.602 0.712 RESID 27 (E): N 118.790 118.790 121.126 -2.336 RESID 27 (E): HA 4.076 4.076 4.183 -0.107 RESID 27 (E): CA 59.149 59.149 57.808 1.341 RESID 27 (E): CB 29.512 29.512 30.018 -0.506 RESID 27 (E): H 8.848 8.848 8.698 0.150 RESID 28 (D): N 114.555 114.555 118.974 -4.419 RESID 28 (D): HA 4.818 4.818 4.676 0.142 RESID 28 (D): C 175.500 175.500 175.497 0.003 RESID 28 (D): CA 54.565 54.565 55.043 -0.478 RESID 28 (D): CB 43.282 43.282 41.683 1.599 RESID 28 (D): H 8.145 8.145 8.206 -0.061 RESID 29 (E): N 119.483 119.483 117.896 1.587 RESID 29 (E): HA 4.785 4.785 4.592 0.193 RESID 29 (E): C 173.282 173.282 173.953 -0.671 RESID 29 (E): CA 55.671 55.671 55.532 0.139 RESID 29 (E): CB 33.870 33.870 32.523 1.347 RESID 29 (E): H 7.774 7.774 7.972 -0.198 RESID 30 (E): N 122.376 122.376 121.470 0.906 RESID 30 (E): HA 5.483 5.483 4.898 0.585 RESID 30 (E): C 174.486 174.486 174.659 -0.173 RESID 30 (E): CA 55.052 55.052 55.956 -0.904 RESID 30 (E): CB 32.853 32.853 32.243 0.610 RESID 30 (E): H 8.419 8.419 8.620 -0.201 RESID 31 (Y): N 119.914 119.914 121.897 -1.983 RESID 31 (Y): HA 4.990 4.990 4.987 0.003 RESID 31 (Y): C 173.240 173.240 173.006 0.234 RESID 31 (Y): CA 57.358 57.358 56.389 0.969 RESID 31 (Y): CB 40.759 40.759 41.312 -0.553 RESID 31 (Y): H 9.089 9.089 8.704 0.385 RESID 32 (K): N 121.363 121.363 120.254 1.109 RESID 32 (K): HA 5.456 5.456 4.859 0.597 RESID 32 (K): CA 55.934 55.934 56.208 -0.274 RESID 32 (K): CB 37.342 37.342 35.851 1.491 RESID 32 (K): H 8.643 8.643 8.536 0.107 RESID 33 (S): N 113.477 113.477 117.591 -4.114 RESID 33 (S): HA 4.599 4.599 4.730 -0.131 RESID 33 (S): C 174.210 174.210 172.504 1.706 RESID 33 (S): CA 58.123 58.123 58.736 -0.613 RESID 33 (S): CB 66.263 66.263 65.504 0.759 RESID 33 (S): H 8.151 8.151 8.139 0.012 RESID 34 (C): N 118.998 118.998 122.270 -3.272 RESID 34 (C): HA 5.294 5.294 4.589 0.705 RESID 34 (C): C 175.636 175.636 173.220 2.416 RESID 34 (C): CA 58.728 58.728 59.296 -0.568 RESID 34 (C): CB 45.514 45.514 30.056 15.458 RESID 34 (C): H 8.652 8.652 8.614 0.038 RESID 35 (G): N 112.013 112.013 108.479 3.534 RESID 35 (G): CA 45.922 45.922 46.289 -0.367 RESID 35 (G): H 9.451 9.451 8.542 0.909 RESID 36 (I): N 118.738 118.738 119.080 -0.342 RESID 36 (I): HA 4.851 4.851 4.739 0.112 RESID 36 (I): CA 59.877 59.877 58.976 0.901 RESID 36 (I): H 8.576 8.576 7.728 0.848 RESID 37 (Q): HA 3.947 3.947 3.855 0.092 RESID 37 (Q): CB 28.265 28.265 28.037 0.228 RESID 38 (E): N 117.838 117.838 116.801 1.037 RESID 38 (E): HA 4.054 4.054 4.107 -0.053 RESID 38 (E): C 177.610 177.610 178.076 -0.466 RESID 38 (E): CA 59.831 59.831 59.262 0.569 RESID 38 (E): H 9.140 9.140 8.846 0.294 RESID 39 (E): N 117.727 117.727 118.699 -0.972 RESID 39 (E): HA 4.362 4.362 4.349 0.013 RESID 39 (E): C 177.387 177.387 179.277 -1.890 RESID 39 (E): CA 57.157 57.157 58.235 -1.078 RESID 39 (E): CB 29.808 29.808 30.371 -0.563 RESID 39 (E): H 7.933 7.933 7.913 0.020 RESID 40 (C): N 117.847 117.847 120.223 -2.376 RESID 40 (C): HA 4.372 4.372 4.195 0.177 RESID 40 (C): C 174.430 174.430 176.781 -2.351 RESID 40 (C): CA 58.787 58.787 63.312 -4.525 RESID 40 (C): CB 44.304 44.304 25.888 18.416 RESID 40 (C): H 7.745 7.745 8.788 -1.043 RESID 41 (E): N 120.521 120.521 119.992 0.529 RESID 41 (E): HA 4.338 4.338 4.028 0.310 RESID 41 (E): CA 56.224 56.224 58.942 -2.718 RESID 41 (E): CB 31.100 31.100 29.148 1.952 RESID 41 (E): H 7.680 7.680 8.263 -0.583 RESID 42 (D): N 121.236 121.236 119.939 1.297 RESID 42 (D): HA 4.592 4.592 4.378 0.214 RESID 42 (D): CA 54.574 54.574 56.104 -1.530 RESID 42 (D): CB 41.194 41.194 40.863 0.331 RESID 42 (D): H 8.254 8.254 7.623 0.631 RESID 43 (A): N 124.610 124.610 122.917 1.693 RESID 43 (A): HA 4.480 4.480 4.304 0.176 RESID 43 (A): CA 51.986 51.986 51.912 0.074 RESID 43 (A): CB 20.651 20.651 17.982 2.669 RESID 43 (A): H 8.104 8.104 7.467 0.637 RESID 44 (E): N 121.280 121.280 123.690 -2.410 RESID 44 (E): HA 4.227 4.227 4.265 -0.038 RESID 44 (E): CA 57.213 57.213 57.302 -0.089 RESID 44 (E): H 8.565 8.565 7.819 0.746 RESID 45 (G): N 111.878 111.878 114.032 -2.154 RESID 45 (G): CA 45.797 45.797 45.035 0.762 RESID 45 (G): H 8.749 8.749 8.871 -0.122 RESID 46 (A): N 122.249 122.249 125.359 -3.110 RESID 46 (A): HA 4.556 4.556 4.594 -0.038 RESID 46 (A): CA 51.249 51.249 51.676 -0.427 RESID 46 (A): CB 21.348 21.348 19.891 1.457 RESID 46 (A): H 7.818 7.818 7.766 0.052 RESID 47 (T): N 116.571 116.571 115.962 0.609 RESID 47 (T): HA 4.305 4.305 4.475 -0.170 RESID 47 (T): CA 61.924 61.924 61.715 0.209 RESID 47 (T): H 8.387 8.387 8.140 0.247 RESID 48 (V): N 127.683 127.683 125.355 2.328 RESID 48 (V): HA 4.633 4.633 4.322 0.311 RESID 48 (V): CB 34.335 34.335 32.557 1.778 RESID 48 (V): H 8.695 8.695 8.390 0.305 RESID 49 (L): N 129.662 129.662 128.276 1.386 RESID 49 (L): HA 4.722 4.722 4.669 0.053 RESID 49 (L): CA 53.810 53.810 54.589 -0.779 RESID 49 (L): CB 44.590 44.590 43.821 0.769 RESID 49 (L): H 8.594 8.594 8.213 0.381 RESID 50 (C): N 123.551 123.551 123.447 0.104 RESID 50 (C): HA 5.739 5.739 4.775 0.964 RESID 50 (C): CA 54.289 54.289 57.606 -3.317 RESID 50 (C): CB 46.424 46.424 28.518 17.905 RESID 50 (C): H 8.910 8.910 8.272 0.638 RESID 51 (C): N 119.604 119.604 125.812 -6.208 RESID 51 (C): HA 5.369 5.369 4.857 0.512 RESID 51 (C): CA 51.599 51.599 55.726 -4.127 RESID 51 (C): CB 45.504 45.504 27.820 17.683 RESID 51 (C): H 9.281 9.281 9.006 0.275 RESID 52 (P): HA 4.978 4.978 4.293 0.685 RESID 52 (P): C 175.082 175.082 176.531 -1.449 RESID 52 (P): CA 64.434 64.434 63.750 0.684 RESID 52 (P): CB 32.434 32.434 32.237 0.197 RESID 53 (E): N 121.348 121.348 118.980 2.368 RESID 53 (E): HA 4.551 4.551 4.488 0.063 RESID 53 (E): C 174.317 174.317 174.758 -0.441 RESID 53 (E): CA 55.705 55.705 55.195 0.510 RESID 53 (E): CB 32.075 32.075 31.545 0.530 RESID 53 (E): H 7.232 7.232 7.857 -0.625 RESID 54 (D): N 118.893 118.893 117.697 1.196 RESID 54 (D): HA 4.870 4.870 4.549 0.321 RESID 54 (D): C 177.950 177.950 176.355 1.595 RESID 54 (D): CA 55.550 55.550 53.356 2.194 RESID 54 (D): CB 41.587 41.587 41.642 -0.055 RESID 54 (D): H 8.230 8.230 8.385 -0.155 RESID 55 (L): N 113.945 113.945 118.432 -4.487 RESID 55 (L): HA 3.690 3.690 3.828 -0.138 RESID 55 (L): C 176.734 176.734 176.587 0.147 RESID 55 (L): CA 55.646 55.646 55.314 0.332 RESID 55 (L): CB 37.694 37.694 39.516 -1.822 RESID 55 (L): H 9.462 9.462 8.768 0.694 RESID 56 (C): N 112.784 112.784 119.174 -6.390 RESID 56 (C): HA 4.514 4.514 4.437 0.077 RESID 56 (C): CA 56.921 56.921 58.051 -1.130 RESID 56 (C): CB 46.728 46.728 27.829 18.899 RESID 56 (C): H 7.647 7.647 9.075 -1.428 N HA C CA CB H RESID 3 (C): -1.601 0.058 0.116 -5.918 ----- -0.233 RESID 4 (N): -1.969 -0.231 ----- 0.747 -0.422 0.644 RESID 5 (T): -0.452 0.064 0.845 0.633 -2.386 -0.345 RESID 6 (L): 2.674 -0.340 ----- 0.371 1.096 0.255 RESID 7 (D): -3.325 -0.035 -0.643 -0.872 -0.819 0.347 RESID 8 (G): 0.913 ----- -0.078 0.407 ----- -0.119 RESID 9 (G): 0.251 ----- 0.670 -0.132 ----- -0.192 RESID 10 (T): -1.721 0.306 ----- -0.250 1.525 0.117 RESID 11 (E): -1.197 -0.124 -1.324 0.439 0.380 -0.000 RESID 12 (E): 3.047 -0.097 0.489 -0.247 -0.237 0.056 RESID 13 (C): 0.971 0.178 ----- -6.345 10.760 0.426 RESID 14 (I): 4.229 -0.210 ----- 1.744 ----- 0.061 RESID 15 (P): ----- 0.060 ----- 0.352 2.083 ----- RESID 16 (G): 0.450 ----- ----- 0.675 ----- 0.768 RESID 17 (I): -2.179 0.147 ----- -0.546 1.274 -0.108 RESID 18 (Y): ----- -0.167 ----- 1.355 0.950 ----- RESID 19 (N): -3.026 -0.149 -0.042 -0.586 -1.928 -0.612 RESID 20 (V): -0.532 0.001 -0.392 -0.381 1.928 -0.068 RESID 21 (C): 1.292 0.726 -3.423 -5.397 9.027 1.123 RESID 22 (V): -1.503 0.977 ----- -0.677 0.514 0.828 RESID 23 (H): 0.775 0.740 ----- -0.146 2.604 0.733 RESID 24 (Y): 2.645 0.216 ----- -0.388 1.749 0.109 RESID 25 (K): ----- 0.403 -1.307 1.092 2.003 -0.108 RESID 26 (S): 4.766 0.240 0.302 -1.247 0.441 0.712 RESID 27 (E): -2.336 -0.107 ----- 1.341 -0.506 0.150 RESID 28 (D): -4.419 0.142 0.003 -0.478 1.599 -0.061 RESID 29 (E): 1.587 0.193 -0.671 0.139 1.347 -0.198 RESID 30 (E): 0.906 0.585 -0.173 -0.904 0.610 -0.201 RESID 31 (Y): -1.983 0.003 0.234 0.969 -0.553 0.385 RESID 32 (K): 1.109 0.597 ----- -0.274 1.491 0.107 RESID 33 (S): -4.114 -0.131 1.706 -0.613 0.759 0.012 RESID 34 (C): -3.272 0.705 2.416 -0.568 15.458 0.038 RESID 35 (G): 3.534 ----- ----- -0.367 ----- 0.909 RESID 36 (I): -0.342 0.112 ----- 0.901 ----- 0.848 RESID 37 (Q): ----- 0.092 ----- ----- 0.228 ----- RESID 38 (E): 1.037 -0.053 -0.466 0.569 ----- 0.294 RESID 39 (E): -0.972 0.013 -1.890 -1.078 -0.563 0.020 RESID 40 (C): -2.376 0.177 -2.351 -4.525 18.416 -1.043 RESID 41 (E): 0.529 0.310 ----- -2.718 1.952 -0.583 RESID 42 (D): 1.297 0.214 ----- -1.530 0.331 0.631 RESID 43 (A): 1.693 0.176 ----- 0.074 2.669 0.637 RESID 44 (E): -2.410 -0.038 ----- -0.089 ----- 0.746 RESID 45 (G): -2.154 ----- ----- 0.762 ----- -0.122 RESID 46 (A): -3.110 -0.038 ----- -0.427 1.457 0.052 RESID 47 (T): 0.609 -0.170 ----- 0.209 ----- 0.247 RESID 48 (V): 2.328 0.311 ----- ----- 1.778 0.305 RESID 49 (L): 1.386 0.053 ----- -0.779 0.769 0.381 RESID 50 (C): 0.104 0.964 ----- -3.317 17.905 0.638 RESID 51 (C): -6.208 0.512 ----- -4.127 17.683 0.275 RESID 52 (P): ----- 0.685 -1.449 0.684 0.197 ----- RESID 53 (E): 2.368 0.063 -0.441 0.510 0.530 -0.625 RESID 54 (D): 1.196 0.321 1.595 2.194 -0.055 -0.155 RESID 55 (L): -4.487 -0.138 0.147 0.332 -1.822 0.694 RESID 56 (C): -6.390 0.077 ----- -1.130 18.899 -1.428 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 50 Average Difference: 0.269 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 60 Average Difference: -0.172 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.252 ppm Count: 26 Average Difference: 0.239 +/- 1.253 ppm DATA CS_STAT_INFO CA RMS: 1.900 ppm Count: 53 Average Difference: 0.579 +/- 1.827 ppm DATA CS_STAT_INFO CB RMS: 6.457 ppm Count: 44 Average Difference: -2.958 +/- 5.806 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 51 Average Difference: -0.145 +/- 0.498 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.499 5.164 RESID 2 (Q): HA 5.398 5.398 5.051 0.347 RESID 2 (Q): C 174.668 174.668 174.779 -0.111 RESID 2 (Q): CA 53.772 53.772 54.988 -1.216 RESID 2 (Q): CB 32.023 32.023 33.106 -1.083 RESID 2 (Q): H 8.383 8.383 8.472 -0.089 RESID 3 (C): N 118.829 118.829 120.348 -1.519 RESID 3 (C): HA 5.146 5.146 5.108 0.038 RESID 3 (C): C 174.118 174.118 173.992 0.126 RESID 3 (C): CA 51.967 51.967 57.758 -5.791 RESID 3 (C): H 9.023 9.023 9.276 -0.253 RESID 4 (N): N 119.446 119.446 120.040 -0.594 RESID 4 (N): HA 5.032 5.032 5.006 0.026 RESID 4 (N): CA 54.360 54.360 53.685 0.675 RESID 4 (N): CB 39.627 39.627 40.009 -0.382 RESID 4 (N): H 9.225 9.225 8.521 0.704 RESID 5 (T): N 109.185 109.185 109.635 -0.450 RESID 5 (T): HA 4.934 4.934 4.793 0.141 RESID 5 (T): C 176.984 176.984 176.325 0.659 RESID 5 (T): CA 60.188 60.188 59.938 0.250 RESID 5 (T): CB 70.286 70.286 72.620 -2.333 RESID 5 (T): H 7.823 7.823 8.252 -0.429 RESID 6 (L): N 123.023 123.023 120.458 2.565 RESID 6 (L): HA 3.973 3.973 4.263 -0.290 RESID 6 (L): CA 57.624 57.624 57.189 0.435 RESID 6 (L): CB 42.892 42.892 41.823 1.069 RESID 6 (L): H 8.958 8.958 8.788 0.170 RESID 7 (D): N 115.117 115.117 118.594 -3.477 RESID 7 (D): HA 4.534 4.534 4.568 -0.034 RESID 7 (D): C 176.415 176.415 176.992 -0.577 RESID 7 (D): CA 53.740 53.740 54.449 -0.709 RESID 7 (D): CB 40.155 40.155 40.898 -0.744 RESID 7 (D): H 8.258 8.258 7.782 0.476 RESID 8 (G): N 106.811 106.811 105.860 0.951 RESID 8 (G): C 174.831 174.831 174.823 0.008 RESID 8 (G): CA 45.409 45.409 45.017 0.392 RESID 8 (G): H 7.669 7.669 7.931 -0.262 RESID 9 (G): N 109.185 109.185 108.928 0.257 RESID 9 (G): C 173.522 173.522 173.180 0.342 RESID 9 (G): CA 44.078 44.078 44.165 -0.087 RESID 9 (G): H 7.501 7.501 7.714 -0.213 RESID 10 (T): N 109.837 109.837 111.653 -1.816 RESID 10 (T): HA 5.220 5.220 4.664 0.556 RESID 10 (T): CA 60.357 60.357 60.804 -0.447 RESID 10 (T): CB 72.680 72.680 71.007 1.673 RESID 10 (T): H 8.115 8.115 8.042 0.073 RESID 11 (E): N 121.356 121.356 122.655 -1.299 RESID 11 (E): HA 4.626 4.626 4.794 -0.168 RESID 11 (E): C 174.150 174.150 175.225 -1.075 RESID 11 (E): CA 54.669 54.669 54.376 0.293 RESID 11 (E): CB 33.344 33.344 33.282 0.062 RESID 11 (E): H 9.133 9.133 9.269 -0.136 RESID 12 (E): N 125.546 125.546 120.932 4.614 RESID 12 (E): HA 4.466 4.466 4.534 -0.068 RESID 12 (E): C 176.388 176.388 176.123 0.265 RESID 12 (E): CA 55.607 55.607 55.586 0.021 RESID 12 (E): CB 29.840 29.840 29.417 0.423 RESID 12 (E): H 8.710 8.710 8.533 0.177 RESID 13 (C): N 125.853 125.853 125.148 0.705 RESID 13 (C): HA 4.917 4.917 4.747 0.170 RESID 13 (C): CA 52.626 52.626 58.857 -6.231 RESID 13 (C): CB 37.284 37.284 27.241 10.043 RESID 13 (C): H 8.840 8.840 8.516 0.324 RESID 14 (I): N 127.700 127.700 126.785 0.915 RESID 14 (I): HA 4.292 4.292 4.280 0.012 RESID 14 (I): CA 60.386 60.386 59.627 0.760 RESID 14 (I): H 8.387 8.387 8.751 -0.364 RESID 15 (P): HA 4.429 4.429 4.337 0.092 RESID 15 (P): CA 63.787 63.787 63.416 0.371 RESID 15 (P): CB 32.406 32.406 30.262 2.144 RESID 16 (G): N 111.774 111.774 110.417 1.357 RESID 16 (G): CA 46.034 46.034 45.331 0.703 RESID 16 (G): H 8.752 8.752 8.165 0.587 RESID 17 (I): N 118.758 118.758 120.581 -1.823 RESID 17 (I): HA 3.970 3.970 3.839 0.131 RESID 17 (I): CA 62.088 62.088 62.376 -0.287 RESID 17 (I): CB 39.291 39.291 37.977 1.314 RESID 17 (I): H 7.527 7.527 7.569 -0.042 RESID 18 (Y): HA 4.700 4.700 4.889 -0.189 RESID 18 (Y): CA 57.373 57.373 56.072 1.301 RESID 18 (Y): CB 39.765 39.765 38.895 0.870 RESID 19 (N): N 118.488 118.488 121.712 -3.224 RESID 19 (N): HA 4.748 4.748 4.878 -0.130 RESID 19 (N): C 174.728 174.728 174.774 -0.046 RESID 19 (N): CA 52.796 52.796 53.453 -0.657 RESID 19 (N): CB 39.389 39.389 41.083 -1.694 RESID 19 (N): H 8.512 8.512 9.051 -0.539 RESID 20 (V): N 114.324 114.324 116.048 -1.724 RESID 20 (V): HA 4.687 4.687 4.561 0.126 RESID 20 (V): C 173.641 173.641 173.970 -0.329 RESID 20 (V): CA 60.122 60.122 60.164 -0.042 RESID 20 (V): CB 36.941 36.941 35.190 1.751 RESID 20 (V): H 8.064 8.064 8.011 0.053 RESID 21 (C): N 117.375 117.375 116.529 0.846 RESID 21 (C): HA 5.531 5.531 4.814 0.717 RESID 21 (C): C 169.343 169.343 172.703 -3.360 RESID 21 (C): CA 52.500 52.500 57.874 -5.374 RESID 21 (C): CB 38.420 38.420 30.091 8.329 RESID 21 (C): H 9.308 9.308 8.208 1.100 RESID 22 (V): N 118.966 118.966 121.231 -2.265 RESID 22 (V): HA 5.479 5.479 4.472 1.007 RESID 22 (V): CA 60.604 60.604 61.427 -0.823 RESID 22 (V): CB 36.237 36.237 34.765 1.472 RESID 22 (V): H 9.168 9.168 8.019 1.149 RESID 23 (H): N 127.041 127.041 126.373 0.668 RESID 23 (H): HA 5.515 5.515 4.755 0.760 RESID 23 (H): CA 54.238 54.238 54.454 -0.216 RESID 23 (H): CB 34.402 34.402 31.517 2.885 RESID 23 (H): H 9.214 9.214 8.571 0.643 RESID 24 (Y): N 132.376 132.376 129.599 2.777 RESID 24 (Y): HA 4.623 4.623 4.578 0.045 RESID 24 (Y): CA 56.650 56.650 57.216 -0.566 RESID 24 (Y): CB 41.048 41.048 39.605 1.443 RESID 24 (Y): H 8.967 8.967 8.772 0.195 RESID 25 (K): HA 4.829 4.829 4.471 0.358 RESID 25 (K): C 173.479 173.479 174.819 -1.340 RESID 25 (K): CA 56.248 56.248 55.423 0.825 RESID 25 (K): CB 36.269 36.269 34.352 1.917 RESID 25 (K): H 8.028 8.028 8.286 -0.258 RESID 26 (S): N 125.633 125.633 121.619 4.014 RESID 26 (S): HA 4.959 4.959 4.699 0.260 RESID 26 (S): C 174.081 174.081 173.615 0.466 RESID 26 (S): CA 56.012 56.012 57.415 -1.403 RESID 26 (S): CB 66.581 66.581 66.248 0.333 RESID 26 (S): H 9.314 9.314 8.725 0.589 RESID 27 (E): N 118.790 118.790 121.067 -2.277 RESID 27 (E): HA 4.076 4.076 4.181 -0.105 RESID 27 (E): CA 59.149 59.149 58.165 0.984 RESID 27 (E): CB 29.512 29.512 29.789 -0.277 RESID 27 (E): H 8.848 8.848 8.671 0.177 RESID 28 (D): N 114.555 114.555 119.661 -5.106 RESID 28 (D): HA 4.818 4.818 4.683 0.135 RESID 28 (D): C 175.500 175.500 175.349 0.151 RESID 28 (D): CA 54.565 54.565 55.006 -0.441 RESID 28 (D): CB 43.282 43.282 41.490 1.792 RESID 28 (D): H 8.145 8.145 8.285 -0.140 RESID 29 (E): N 119.483 119.483 117.068 2.415 RESID 29 (E): HA 4.785 4.785 4.596 0.189 RESID 29 (E): C 173.282 173.282 174.155 -0.873 RESID 29 (E): CA 55.671 55.671 55.455 0.216 RESID 29 (E): CB 33.870 33.870 32.937 0.933 RESID 29 (E): H 7.774 7.774 7.876 -0.102 RESID 30 (E): N 122.376 122.376 121.326 1.050 RESID 30 (E): HA 5.483 5.483 4.881 0.602 RESID 30 (E): C 174.486 174.486 174.696 -0.210 RESID 30 (E): CA 55.052 55.052 56.015 -0.963 RESID 30 (E): CB 32.853 32.853 32.159 0.694 RESID 30 (E): H 8.419 8.419 8.608 -0.189 RESID 31 (Y): N 119.914 119.914 121.895 -1.981 RESID 31 (Y): HA 4.990 4.990 4.963 0.027 RESID 31 (Y): C 173.240 173.240 172.977 0.263 RESID 31 (Y): CA 57.358 57.358 56.292 1.066 RESID 31 (Y): CB 40.759 40.759 41.282 -0.523 RESID 31 (Y): H 9.089 9.089 8.624 0.465 RESID 32 (K): N 121.363 121.363 120.148 1.215 RESID 32 (K): HA 5.456 5.456 4.817 0.639 RESID 32 (K): CA 55.934 55.934 56.193 -0.259 RESID 32 (K): CB 37.342 37.342 35.822 1.520 RESID 32 (K): H 8.643 8.643 8.488 0.155 RESID 33 (S): N 113.477 113.477 117.434 -3.957 RESID 33 (S): HA 4.599 4.599 4.700 -0.101 RESID 33 (S): C 174.210 174.210 172.476 1.734 RESID 33 (S): CA 58.123 58.123 58.476 -0.353 RESID 33 (S): CB 66.263 66.263 65.356 0.907 RESID 33 (S): H 8.151 8.151 8.176 -0.025 RESID 34 (C): N 118.998 118.998 121.876 -2.878 RESID 34 (C): HA 5.294 5.294 4.640 0.654 RESID 34 (C): C 175.636 175.636 173.357 2.279 RESID 34 (C): CA 58.728 58.728 58.808 -0.080 RESID 34 (C): CB 45.514 45.514 30.164 15.350 RESID 34 (C): H 8.652 8.652 8.569 0.083 RESID 35 (G): N 112.013 112.013 107.633 4.380 RESID 35 (G): CA 45.922 45.922 45.921 0.001 RESID 35 (G): H 9.451 9.451 8.358 1.093 RESID 36 (I): N 118.738 118.738 120.285 -1.547 RESID 36 (I): HA 4.851 4.851 4.626 0.225 RESID 36 (I): CA 59.877 59.877 58.902 0.975 RESID 36 (I): H 8.576 8.576 7.986 0.590 RESID 37 (Q): HA 3.947 3.947 3.835 0.112 RESID 37 (Q): CB 28.265 28.265 28.113 0.152 RESID 38 (E): N 117.838 117.838 117.072 0.766 RESID 38 (E): HA 4.054 4.054 4.075 -0.021 RESID 38 (E): C 177.610 177.610 177.849 -0.239 RESID 38 (E): CA 59.831 59.831 59.096 0.735 RESID 38 (E): H 9.140 9.140 8.707 0.433 RESID 39 (E): N 117.727 117.727 117.979 -0.252 RESID 39 (E): HA 4.362 4.362 4.370 -0.008 RESID 39 (E): C 177.387 177.387 178.993 -1.606 RESID 39 (E): CA 57.157 57.157 58.152 -0.995 RESID 39 (E): CB 29.808 29.808 30.163 -0.355 RESID 39 (E): H 7.933 7.933 7.890 0.043 RESID 40 (C): N 117.847 117.847 120.561 -2.714 RESID 40 (C): HA 4.372 4.372 4.197 0.175 RESID 40 (C): C 174.430 174.430 176.720 -2.290 RESID 40 (C): CA 58.787 58.787 63.196 -4.409 RESID 40 (C): CB 44.304 44.304 25.912 18.392 RESID 40 (C): H 7.745 7.745 8.889 -1.144 RESID 41 (E): N 120.521 120.521 120.266 0.255 RESID 41 (E): HA 4.338 4.338 4.022 0.316 RESID 41 (E): CA 56.224 56.224 59.021 -2.797 RESID 41 (E): CB 31.100 31.100 29.132 1.968 RESID 41 (E): H 7.680 7.680 8.298 -0.618 RESID 42 (D): N 121.236 121.236 119.813 1.423 RESID 42 (D): HA 4.592 4.592 4.345 0.247 RESID 42 (D): CA 54.574 54.574 56.400 -1.826 RESID 42 (D): CB 41.194 41.194 40.909 0.285 RESID 42 (D): H 8.254 8.254 7.638 0.616 RESID 43 (A): N 124.610 124.610 122.327 2.283 RESID 43 (A): HA 4.480 4.480 4.327 0.153 RESID 43 (A): CA 51.986 51.986 51.977 0.009 RESID 43 (A): CB 20.651 20.651 18.020 2.631 RESID 43 (A): H 8.104 8.104 7.459 0.645 RESID 44 (E): N 121.280 121.280 124.419 -3.139 RESID 44 (E): HA 4.227 4.227 4.175 0.052 RESID 44 (E): CA 57.213 57.213 57.487 -0.274 RESID 44 (E): H 8.565 8.565 7.909 0.656 RESID 45 (G): N 111.878 111.878 112.646 -0.768 RESID 45 (G): CA 45.797 45.797 44.668 1.129 RESID 45 (G): H 8.749 8.749 8.844 -0.095 RESID 46 (A): N 122.249 122.249 124.643 -2.394 RESID 46 (A): HA 4.556 4.556 4.719 -0.163 RESID 46 (A): CA 51.249 51.249 51.529 -0.280 RESID 46 (A): CB 21.348 21.348 20.764 0.584 RESID 46 (A): H 7.818 7.818 7.689 0.129 RESID 47 (T): N 116.571 116.571 117.081 -0.510 RESID 47 (T): HA 4.305 4.305 4.386 -0.081 RESID 47 (T): CA 61.924 61.924 61.998 -0.074 RESID 47 (T): H 8.387 8.387 8.210 0.177 RESID 48 (V): N 127.683 127.683 124.489 3.194 RESID 48 (V): HA 4.633 4.633 4.243 0.390 RESID 48 (V): CB 34.335 34.335 32.335 2.000 RESID 48 (V): H 8.695 8.695 8.370 0.325 RESID 49 (L): N 129.662 129.662 127.502 2.160 RESID 49 (L): HA 4.722 4.722 4.759 -0.037 RESID 49 (L): CA 53.810 53.810 54.477 -0.667 RESID 49 (L): CB 44.590 44.590 44.264 0.326 RESID 49 (L): H 8.594 8.594 8.246 0.348 RESID 50 (C): N 123.551 123.551 124.205 -0.654 RESID 50 (C): HA 5.739 5.739 4.790 0.949 RESID 50 (C): CA 54.289 54.289 57.675 -3.386 RESID 50 (C): CB 46.424 46.424 28.379 18.045 RESID 50 (C): H 8.910 8.910 8.271 0.639 RESID 51 (C): N 119.604 119.604 125.830 -6.226 RESID 51 (C): HA 5.369 5.369 4.858 0.511 RESID 51 (C): CA 51.599 51.599 55.675 -4.076 RESID 51 (C): CB 45.504 45.504 27.848 17.656 RESID 51 (C): H 9.281 9.281 9.002 0.279 RESID 52 (P): HA 4.978 4.978 4.277 0.701 RESID 52 (P): C 175.082 175.082 176.616 -1.534 RESID 52 (P): CA 64.434 64.434 63.866 0.568 RESID 52 (P): CB 32.434 32.434 32.250 0.184 RESID 53 (E): N 121.348 121.348 119.192 2.156 RESID 53 (E): HA 4.551 4.551 4.477 0.074 RESID 53 (E): C 174.317 174.317 174.954 -0.637 RESID 53 (E): CA 55.705 55.705 55.163 0.543 RESID 53 (E): CB 32.075 32.075 31.042 1.033 RESID 53 (E): H 7.232 7.232 7.920 -0.688 RESID 54 (D): N 118.893 118.893 117.241 1.652 RESID 54 (D): HA 4.870 4.870 4.569 0.301 RESID 54 (D): C 177.950 177.950 176.475 1.475 RESID 54 (D): CA 55.550 55.550 53.305 2.245 RESID 54 (D): CB 41.587 41.587 41.629 -0.042 RESID 54 (D): H 8.230 8.230 8.347 -0.117 RESID 55 (L): N 113.945 113.945 118.384 -4.439 RESID 55 (L): HA 3.690 3.690 3.824 -0.134 RESID 55 (L): C 176.734 176.734 176.648 0.086 RESID 55 (L): CA 55.646 55.646 55.316 0.330 RESID 55 (L): CB 37.694 37.694 39.457 -1.763 RESID 55 (L): H 9.462 9.462 8.786 0.676 RESID 56 (C): N 112.784 112.784 119.289 -6.505 RESID 56 (C): HA 4.514 4.514 4.472 0.042 RESID 56 (C): CA 56.921 56.921 58.147 -1.226 RESID 56 (C): CB 46.728 46.728 27.725 19.003 RESID 56 (C): H 7.647 7.647 9.090 -1.443 N HA C CA CB H RESID 3 (C): -1.519 0.038 0.126 -5.791 ----- -0.253 RESID 4 (N): -0.594 0.026 ----- 0.675 -0.382 0.704 RESID 5 (T): -0.450 0.141 0.659 0.250 -2.333 -0.429 RESID 6 (L): 2.565 -0.290 ----- 0.435 1.069 0.170 RESID 7 (D): -3.477 -0.034 -0.577 -0.709 -0.744 0.476 RESID 8 (G): 0.951 ----- 0.008 0.392 ----- -0.262 RESID 9 (G): 0.257 ----- 0.342 -0.087 ----- -0.213 RESID 10 (T): -1.816 0.556 ----- -0.447 1.673 0.073 RESID 11 (E): -1.299 -0.168 -1.075 0.293 0.062 -0.136 RESID 12 (E): 4.614 -0.068 0.265 0.021 0.423 0.177 RESID 13 (C): 0.705 0.170 ----- -6.231 10.043 0.324 RESID 14 (I): 0.915 0.012 ----- 0.760 ----- -0.364 RESID 15 (P): ----- 0.092 ----- 0.371 2.144 ----- RESID 16 (G): 1.357 ----- ----- 0.703 ----- 0.587 RESID 17 (I): -1.823 0.131 ----- -0.287 1.314 -0.042 RESID 18 (Y): ----- -0.189 ----- 1.301 0.870 ----- RESID 19 (N): -3.224 -0.130 -0.046 -0.657 -1.694 -0.539 RESID 20 (V): -1.724 0.126 -0.329 -0.042 1.751 0.053 RESID 21 (C): 0.846 0.717 -3.360 -5.374 8.329 1.100 RESID 22 (V): -2.265 1.007 ----- -0.823 1.472 1.149 RESID 23 (H): 0.668 0.760 ----- -0.216 2.885 0.643 RESID 24 (Y): 2.777 0.045 ----- -0.566 1.443 0.195 RESID 25 (K): ----- 0.358 -1.340 0.825 1.917 -0.258 RESID 26 (S): 4.014 0.260 0.466 -1.403 0.333 0.589 RESID 27 (E): -2.277 -0.105 ----- 0.984 -0.277 0.177 RESID 28 (D): -5.106 0.135 0.151 -0.441 1.792 -0.140 RESID 29 (E): 2.415 0.189 -0.873 0.216 0.933 -0.102 RESID 30 (E): 1.050 0.602 -0.210 -0.963 0.694 -0.189 RESID 31 (Y): -1.981 0.027 0.263 1.066 -0.523 0.465 RESID 32 (K): 1.215 0.639 ----- -0.259 1.520 0.155 RESID 33 (S): -3.957 -0.101 1.734 -0.353 0.907 -0.025 RESID 34 (C): -2.878 0.654 2.279 -0.080 15.350 0.083 RESID 35 (G): 4.380 ----- ----- 0.001 ----- 1.093 RESID 36 (I): -1.547 0.225 ----- 0.975 ----- 0.590 RESID 37 (Q): ----- 0.112 ----- ----- 0.152 ----- RESID 38 (E): 0.766 -0.021 -0.239 0.735 ----- 0.433 RESID 39 (E): -0.252 -0.008 -1.606 -0.995 -0.355 0.043 RESID 40 (C): -2.714 0.175 -2.290 -4.409 18.392 -1.144 RESID 41 (E): 0.255 0.316 ----- -2.797 1.968 -0.618 RESID 42 (D): 1.423 0.247 ----- -1.826 0.285 0.616 RESID 43 (A): 2.283 0.153 ----- 0.009 2.631 0.645 RESID 44 (E): -3.139 0.052 ----- -0.274 ----- 0.656 RESID 45 (G): -0.768 ----- ----- 1.129 ----- -0.095 RESID 46 (A): -2.394 -0.163 ----- -0.280 0.584 0.129 RESID 47 (T): -0.510 -0.081 ----- -0.074 ----- 0.177 RESID 48 (V): 3.194 0.390 ----- ----- 2.000 0.325 RESID 49 (L): 2.160 -0.037 ----- -0.667 0.326 0.348 RESID 50 (C): -0.654 0.949 ----- -3.386 18.045 0.639 RESID 51 (C): -6.226 0.511 ----- -4.076 17.656 0.279 RESID 52 (P): ----- 0.701 -1.534 0.568 0.184 ----- RESID 53 (E): 2.156 0.074 -0.637 0.543 1.033 -0.688 RESID 54 (D): 1.652 0.301 1.475 2.245 -0.042 -0.117 RESID 55 (L): -4.439 -0.134 0.086 0.330 -1.763 0.676 RESID 56 (C): -6.505 0.042 ----- -1.226 19.003 -1.443 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 50 Average Difference: 0.315 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 60 Average Difference: -0.189 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 26 Average Difference: 0.245 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.870 ppm Count: 53 Average Difference: 0.587 +/- 1.792 ppm DATA CS_STAT_INFO CB RMS: 6.416 ppm Count: 44 Average Difference: -2.954 +/- 5.761 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 51 Average Difference: -0.130 +/- 0.517 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 118.324 7.339 RESID 2 (Q): HA 5.398 5.398 5.171 0.227 RESID 2 (Q): C 174.668 174.668 174.845 -0.177 RESID 2 (Q): CA 53.772 53.772 54.917 -1.145 RESID 2 (Q): CB 32.023 32.023 33.121 -1.098 RESID 2 (Q): H 8.383 8.383 8.370 0.013 RESID 3 (C): N 118.829 118.829 119.623 -0.794 RESID 3 (C): HA 5.146 5.146 5.090 0.056 RESID 3 (C): C 174.118 174.118 173.974 0.144 RESID 3 (C): CA 51.967 51.967 57.885 -5.918 RESID 3 (C): H 9.023 9.023 9.268 -0.245 RESID 4 (N): N 119.446 119.446 120.963 -1.517 RESID 4 (N): HA 5.032 5.032 4.928 0.104 RESID 4 (N): CA 54.360 54.360 53.965 0.395 RESID 4 (N): CB 39.627 39.627 39.715 -0.088 RESID 4 (N): H 9.225 9.225 8.717 0.508 RESID 5 (T): N 109.185 109.185 110.220 -1.035 RESID 5 (T): HA 4.934 4.934 4.801 0.133 RESID 5 (T): C 176.984 176.984 176.151 0.833 RESID 5 (T): CA 60.188 60.188 59.894 0.294 RESID 5 (T): CB 70.286 70.286 72.528 -2.242 RESID 5 (T): H 7.823 7.823 8.281 -0.458 RESID 6 (L): N 123.023 123.023 119.706 3.317 RESID 6 (L): HA 3.973 3.973 4.296 -0.323 RESID 6 (L): CA 57.624 57.624 57.423 0.201 RESID 6 (L): CB 42.892 42.892 41.789 1.103 RESID 6 (L): H 8.958 8.958 8.882 0.076 RESID 7 (D): N 115.117 115.117 118.833 -3.716 RESID 7 (D): HA 4.534 4.534 4.567 -0.033 RESID 7 (D): C 176.415 176.415 177.025 -0.610 RESID 7 (D): CA 53.740 53.740 54.454 -0.714 RESID 7 (D): CB 40.155 40.155 40.711 -0.556 RESID 7 (D): H 8.258 8.258 7.905 0.353 RESID 8 (G): N 106.811 106.811 106.891 -0.080 RESID 8 (G): C 174.831 174.831 174.785 0.046 RESID 8 (G): CA 45.409 45.409 45.270 0.139 RESID 8 (G): H 7.669 7.669 7.863 -0.194 RESID 9 (G): N 109.185 109.185 107.784 1.401 RESID 9 (G): C 173.522 173.522 172.659 0.863 RESID 9 (G): CA 44.078 44.078 44.014 0.064 RESID 9 (G): H 7.501 7.501 7.674 -0.173 RESID 10 (T): N 109.837 109.837 111.662 -1.825 RESID 10 (T): HA 5.220 5.220 4.871 0.349 RESID 10 (T): CA 60.357 60.357 60.457 -0.100 RESID 10 (T): CB 72.680 72.680 71.200 1.480 RESID 10 (T): H 8.115 8.115 8.007 0.108 RESID 11 (E): N 121.356 121.356 122.393 -1.037 RESID 11 (E): HA 4.626 4.626 4.777 -0.151 RESID 11 (E): C 174.150 174.150 175.265 -1.115 RESID 11 (E): CA 54.669 54.669 54.369 0.300 RESID 11 (E): CB 33.344 33.344 32.828 0.516 RESID 11 (E): H 9.133 9.133 9.159 -0.026 RESID 12 (E): N 125.546 125.546 122.418 3.128 RESID 12 (E): HA 4.466 4.466 4.665 -0.199 RESID 12 (E): C 176.388 176.388 175.954 0.434 RESID 12 (E): CA 55.607 55.607 55.812 -0.205 RESID 12 (E): CB 29.840 29.840 30.094 -0.254 RESID 12 (E): H 8.710 8.710 8.623 0.087 RESID 13 (C): N 125.853 125.853 125.034 0.819 RESID 13 (C): HA 4.917 4.917 4.751 0.166 RESID 13 (C): CA 52.626 52.626 59.013 -6.387 RESID 13 (C): CB 37.284 37.284 27.511 9.773 RESID 13 (C): H 8.840 8.840 8.637 0.203 RESID 14 (I): N 127.700 127.700 127.066 0.634 RESID 14 (I): HA 4.292 4.292 4.287 0.005 RESID 14 (I): CA 60.386 60.386 59.648 0.738 RESID 14 (I): H 8.387 8.387 8.769 -0.382 RESID 15 (P): HA 4.429 4.429 4.343 0.086 RESID 15 (P): CA 63.787 63.787 63.414 0.373 RESID 15 (P): CB 32.406 32.406 30.264 2.142 RESID 16 (G): N 111.774 111.774 111.170 0.604 RESID 16 (G): CA 46.034 46.034 45.546 0.488 RESID 16 (G): H 8.752 8.752 8.334 0.418 RESID 17 (I): N 118.758 118.758 121.200 -2.442 RESID 17 (I): HA 3.970 3.970 3.844 0.126 RESID 17 (I): CA 62.088 62.088 62.569 -0.481 RESID 17 (I): CB 39.291 39.291 38.141 1.150 RESID 17 (I): H 7.527 7.527 7.485 0.042 RESID 18 (Y): HA 4.700 4.700 4.888 -0.188 RESID 18 (Y): CA 57.373 57.373 56.308 1.065 RESID 18 (Y): CB 39.765 39.765 39.019 0.746 RESID 19 (N): N 118.488 118.488 121.757 -3.269 RESID 19 (N): HA 4.748 4.748 4.880 -0.132 RESID 19 (N): C 174.728 174.728 174.805 -0.077 RESID 19 (N): CA 52.796 52.796 53.460 -0.664 RESID 19 (N): CB 39.389 39.389 41.033 -1.644 RESID 19 (N): H 8.512 8.512 9.017 -0.505 RESID 20 (V): N 114.324 114.324 116.717 -2.393 RESID 20 (V): HA 4.687 4.687 4.752 -0.065 RESID 20 (V): C 173.641 173.641 174.290 -0.649 RESID 20 (V): CA 60.122 60.122 60.134 -0.012 RESID 20 (V): CB 36.941 36.941 35.228 1.713 RESID 20 (V): H 8.064 8.064 8.053 0.011 RESID 21 (C): N 117.375 117.375 114.727 2.648 RESID 21 (C): HA 5.531 5.531 4.808 0.723 RESID 21 (C): C 169.343 169.343 172.582 -3.239 RESID 21 (C): CA 52.500 52.500 57.762 -5.262 RESID 21 (C): CB 38.420 38.420 29.826 8.594 RESID 21 (C): H 9.308 9.308 8.404 0.904 RESID 22 (V): N 118.966 118.966 121.167 -2.201 RESID 22 (V): HA 5.479 5.479 4.507 0.972 RESID 22 (V): CA 60.604 60.604 61.657 -1.053 RESID 22 (V): CB 36.237 36.237 35.151 1.086 RESID 22 (V): H 9.168 9.168 8.343 0.825 RESID 23 (H): N 127.041 127.041 126.575 0.466 RESID 23 (H): HA 5.515 5.515 4.763 0.752 RESID 23 (H): CA 54.238 54.238 54.394 -0.156 RESID 23 (H): CB 34.402 34.402 31.672 2.729 RESID 23 (H): H 9.214 9.214 8.530 0.684 RESID 24 (Y): N 132.376 132.376 129.821 2.555 RESID 24 (Y): HA 4.623 4.623 4.433 0.190 RESID 24 (Y): CA 56.650 56.650 57.062 -0.412 RESID 24 (Y): CB 41.048 41.048 39.423 1.625 RESID 24 (Y): H 8.967 8.967 8.813 0.154 RESID 25 (K): HA 4.829 4.829 4.448 0.381 RESID 25 (K): C 173.479 173.479 174.735 -1.256 RESID 25 (K): CA 56.248 56.248 55.081 1.167 RESID 25 (K): CB 36.269 36.269 33.848 2.421 RESID 25 (K): H 8.028 8.028 8.018 0.010 RESID 26 (S): N 125.633 125.633 121.317 4.316 RESID 26 (S): HA 4.959 4.959 4.772 0.187 RESID 26 (S): C 174.081 174.081 173.846 0.235 RESID 26 (S): CA 56.012 56.012 57.145 -1.133 RESID 26 (S): CB 66.581 66.581 65.763 0.818 RESID 26 (S): H 9.314 9.314 8.677 0.637 RESID 27 (E): N 118.790 118.790 121.531 -2.741 RESID 27 (E): HA 4.076 4.076 4.269 -0.193 RESID 27 (E): CA 59.149 59.149 57.844 1.305 RESID 27 (E): CB 29.512 29.512 29.628 -0.116 RESID 27 (E): H 8.848 8.848 8.610 0.238 RESID 28 (D): N 114.555 114.555 118.999 -4.444 RESID 28 (D): HA 4.818 4.818 4.671 0.147 RESID 28 (D): C 175.500 175.500 175.652 -0.152 RESID 28 (D): CA 54.565 54.565 54.849 -0.284 RESID 28 (D): CB 43.282 43.282 41.803 1.479 RESID 28 (D): H 8.145 8.145 8.240 -0.095 RESID 29 (E): N 119.483 119.483 117.513 1.970 RESID 29 (E): HA 4.785 4.785 4.605 0.180 RESID 29 (E): C 173.282 173.282 173.968 -0.686 RESID 29 (E): CA 55.671 55.671 55.517 0.154 RESID 29 (E): CB 33.870 33.870 32.651 1.219 RESID 29 (E): H 7.774 7.774 7.957 -0.183 RESID 30 (E): N 122.376 122.376 120.698 1.678 RESID 30 (E): HA 5.483 5.483 4.937 0.546 RESID 30 (E): C 174.486 174.486 175.050 -0.564 RESID 30 (E): CA 55.052 55.052 56.175 -1.123 RESID 30 (E): CB 32.853 32.853 32.457 0.396 RESID 30 (E): H 8.419 8.419 8.643 -0.224 RESID 31 (Y): N 119.914 119.914 121.649 -1.735 RESID 31 (Y): HA 4.990 4.990 4.960 0.030 RESID 31 (Y): C 173.240 173.240 172.839 0.401 RESID 31 (Y): CA 57.358 57.358 56.726 0.632 RESID 31 (Y): CB 40.759 40.759 40.457 0.302 RESID 31 (Y): H 9.089 9.089 8.702 0.387 RESID 32 (K): N 121.363 121.363 120.063 1.300 RESID 32 (K): HA 5.456 5.456 4.823 0.633 RESID 32 (K): CA 55.934 55.934 56.243 -0.309 RESID 32 (K): CB 37.342 37.342 35.840 1.502 RESID 32 (K): H 8.643 8.643 8.521 0.122 RESID 33 (S): N 113.477 113.477 117.165 -3.688 RESID 33 (S): HA 4.599 4.599 4.659 -0.060 RESID 33 (S): C 174.210 174.210 172.619 1.591 RESID 33 (S): CA 58.123 58.123 58.504 -0.381 RESID 33 (S): CB 66.263 66.263 64.980 1.283 RESID 33 (S): H 8.151 8.151 8.245 -0.094 RESID 34 (C): N 118.998 118.998 120.522 -1.524 RESID 34 (C): HA 5.294 5.294 4.542 0.752 RESID 34 (C): C 175.636 175.636 173.183 2.453 RESID 34 (C): CA 58.728 58.728 59.125 -0.397 RESID 34 (C): CB 45.514 45.514 29.758 15.756 RESID 34 (C): H 8.652 8.652 8.459 0.193 RESID 35 (G): N 112.013 112.013 108.480 3.533 RESID 35 (G): CA 45.922 45.922 46.260 -0.338 RESID 35 (G): H 9.451 9.451 8.563 0.888 RESID 36 (I): N 118.738 118.738 119.927 -1.189 RESID 36 (I): HA 4.851 4.851 4.712 0.139 RESID 36 (I): CA 59.877 59.877 59.286 0.591 RESID 36 (I): H 8.576 8.576 7.728 0.848 RESID 37 (Q): HA 3.947 3.947 3.836 0.111 RESID 37 (Q): CB 28.265 28.265 28.106 0.159 RESID 38 (E): N 117.838 117.838 117.246 0.592 RESID 38 (E): HA 4.054 4.054 4.085 -0.031 RESID 38 (E): C 177.610 177.610 178.078 -0.468 RESID 38 (E): CA 59.831 59.831 59.131 0.700 RESID 38 (E): H 9.140 9.140 8.782 0.358 RESID 39 (E): N 117.727 117.727 118.614 -0.887 RESID 39 (E): HA 4.362 4.362 4.262 0.100 RESID 39 (E): C 177.387 177.387 179.126 -1.739 RESID 39 (E): CA 57.157 57.157 58.815 -1.658 RESID 39 (E): CB 29.808 29.808 30.251 -0.443 RESID 39 (E): H 7.933 7.933 7.868 0.065 RESID 40 (C): N 117.847 117.847 120.194 -2.347 RESID 40 (C): HA 4.372 4.372 4.192 0.180 RESID 40 (C): C 174.430 174.430 176.780 -2.350 RESID 40 (C): CA 58.787 58.787 63.307 -4.520 RESID 40 (C): CB 44.304 44.304 25.867 18.437 RESID 40 (C): H 7.745 7.745 8.782 -1.037 RESID 41 (E): N 120.521 120.521 120.351 0.170 RESID 41 (E): HA 4.338 4.338 4.023 0.315 RESID 41 (E): CA 56.224 56.224 59.076 -2.852 RESID 41 (E): CB 31.100 31.100 29.103 1.997 RESID 41 (E): H 7.680 7.680 8.271 -0.591 RESID 42 (D): N 121.236 121.236 119.265 1.971 RESID 42 (D): HA 4.592 4.592 4.363 0.229 RESID 42 (D): CA 54.574 54.574 56.564 -1.990 RESID 42 (D): CB 41.194 41.194 40.992 0.202 RESID 42 (D): H 8.254 8.254 7.616 0.638 RESID 43 (A): N 124.610 124.610 122.441 2.169 RESID 43 (A): HA 4.480 4.480 4.330 0.149 RESID 43 (A): CA 51.986 51.986 52.084 -0.098 RESID 43 (A): CB 20.651 20.651 18.045 2.606 RESID 43 (A): H 8.104 8.104 7.460 0.644 RESID 44 (E): N 121.280 121.280 124.178 -2.898 RESID 44 (E): HA 4.227 4.227 4.202 0.025 RESID 44 (E): CA 57.213 57.213 57.272 -0.059 RESID 44 (E): H 8.565 8.565 7.957 0.608 RESID 45 (G): N 111.878 111.878 111.363 0.515 RESID 45 (G): CA 45.797 45.797 44.688 1.109 RESID 45 (G): H 8.749 8.749 8.935 -0.186 RESID 46 (A): N 122.249 122.249 123.713 -1.464 RESID 46 (A): HA 4.556 4.556 4.702 -0.146 RESID 46 (A): CA 51.249 51.249 51.343 -0.094 RESID 46 (A): CB 21.348 21.348 20.719 0.629 RESID 46 (A): H 7.818 7.818 7.677 0.141 RESID 47 (T): N 116.571 116.571 115.750 0.821 RESID 47 (T): HA 4.305 4.305 4.426 -0.121 RESID 47 (T): CA 61.924 61.924 61.537 0.387 RESID 47 (T): H 8.387 8.387 8.257 0.130 RESID 48 (V): N 127.683 127.683 126.855 0.828 RESID 48 (V): HA 4.633 4.633 4.253 0.380 RESID 48 (V): CB 34.335 34.335 32.403 1.932 RESID 48 (V): H 8.695 8.695 8.400 0.295 RESID 49 (L): N 129.662 129.662 127.598 2.064 RESID 49 (L): HA 4.722 4.722 4.735 -0.013 RESID 49 (L): CA 53.810 53.810 54.284 -0.474 RESID 49 (L): CB 44.590 44.590 44.045 0.544 RESID 49 (L): H 8.594 8.594 8.261 0.334 RESID 50 (C): N 123.551 123.551 124.029 -0.478 RESID 50 (C): HA 5.739 5.739 4.779 0.960 RESID 50 (C): CA 54.289 54.289 57.673 -3.384 RESID 50 (C): CB 46.424 46.424 28.396 18.028 RESID 50 (C): H 8.910 8.910 8.262 0.648 RESID 51 (C): N 119.604 119.604 125.833 -6.229 RESID 51 (C): HA 5.369 5.369 4.855 0.514 RESID 51 (C): CA 51.599 51.599 55.700 -4.101 RESID 51 (C): CB 45.504 45.504 27.817 17.687 RESID 51 (C): H 9.281 9.281 9.001 0.280 RESID 52 (P): HA 4.978 4.978 4.390 0.588 RESID 52 (P): C 175.082 175.082 176.520 -1.438 RESID 52 (P): CA 64.434 64.434 63.645 0.789 RESID 52 (P): CB 32.434 32.434 32.131 0.303 RESID 53 (E): N 121.348 121.348 119.720 1.628 RESID 53 (E): HA 4.551 4.551 4.377 0.174 RESID 53 (E): C 174.317 174.317 175.126 -0.809 RESID 53 (E): CA 55.705 55.705 55.286 0.419 RESID 53 (E): CB 32.075 32.075 30.937 1.138 RESID 53 (E): H 7.232 7.232 7.922 -0.690 RESID 54 (D): N 118.893 118.893 117.597 1.296 RESID 54 (D): HA 4.870 4.870 4.552 0.318 RESID 54 (D): C 177.950 177.950 176.326 1.624 RESID 54 (D): CA 55.550 55.550 53.352 2.198 RESID 54 (D): CB 41.587 41.587 41.690 -0.103 RESID 54 (D): H 8.230 8.230 8.381 -0.151 RESID 55 (L): N 113.945 113.945 118.414 -4.469 RESID 55 (L): HA 3.690 3.690 3.837 -0.147 RESID 55 (L): C 176.734 176.734 176.547 0.187 RESID 55 (L): CA 55.646 55.646 55.298 0.348 RESID 55 (L): CB 37.694 37.694 39.577 -1.883 RESID 55 (L): H 9.462 9.462 8.697 0.765 RESID 56 (C): N 112.784 112.784 119.198 -6.414 RESID 56 (C): HA 4.514 4.514 4.442 0.072 RESID 56 (C): CA 56.921 56.921 58.105 -1.184 RESID 56 (C): CB 46.728 46.728 27.848 18.880 RESID 56 (C): H 7.647 7.647 9.061 -1.414 N HA C CA CB H RESID 3 (C): -0.794 0.056 0.144 -5.918 ----- -0.245 RESID 4 (N): -1.517 0.104 ----- 0.395 -0.088 0.508 RESID 5 (T): -1.035 0.133 0.833 0.294 -2.242 -0.458 RESID 6 (L): 3.317 -0.323 ----- 0.201 1.103 0.076 RESID 7 (D): -3.716 -0.033 -0.610 -0.714 -0.556 0.353 RESID 8 (G): -0.080 ----- 0.046 0.139 ----- -0.194 RESID 9 (G): 1.401 ----- 0.863 0.064 ----- -0.173 RESID 10 (T): -1.825 0.349 ----- -0.100 1.480 0.108 RESID 11 (E): -1.037 -0.151 -1.115 0.300 0.516 -0.026 RESID 12 (E): 3.128 -0.199 0.434 -0.205 -0.254 0.087 RESID 13 (C): 0.819 0.166 ----- -6.387 9.773 0.203 RESID 14 (I): 0.634 0.005 ----- 0.738 ----- -0.382 RESID 15 (P): ----- 0.086 ----- 0.373 2.142 ----- RESID 16 (G): 0.604 ----- ----- 0.488 ----- 0.418 RESID 17 (I): -2.442 0.126 ----- -0.481 1.150 0.042 RESID 18 (Y): ----- -0.188 ----- 1.065 0.746 ----- RESID 19 (N): -3.269 -0.132 -0.077 -0.664 -1.644 -0.505 RESID 20 (V): -2.393 -0.065 -0.649 -0.012 1.713 0.011 RESID 21 (C): 2.648 0.723 -3.239 -5.262 8.594 0.904 RESID 22 (V): -2.201 0.972 ----- -1.053 1.086 0.825 RESID 23 (H): 0.466 0.752 ----- -0.156 2.729 0.684 RESID 24 (Y): 2.555 0.190 ----- -0.412 1.625 0.154 RESID 25 (K): ----- 0.381 -1.256 1.167 2.421 0.010 RESID 26 (S): 4.316 0.187 0.235 -1.133 0.818 0.637 RESID 27 (E): -2.741 -0.193 ----- 1.305 -0.116 0.238 RESID 28 (D): -4.444 0.147 -0.152 -0.284 1.479 -0.095 RESID 29 (E): 1.970 0.180 -0.686 0.154 1.219 -0.183 RESID 30 (E): 1.678 0.546 -0.564 -1.123 0.396 -0.224 RESID 31 (Y): -1.735 0.030 0.401 0.632 0.302 0.387 RESID 32 (K): 1.300 0.633 ----- -0.309 1.502 0.122 RESID 33 (S): -3.688 -0.060 1.591 -0.381 1.283 -0.094 RESID 34 (C): -1.524 0.752 2.453 -0.397 15.756 0.193 RESID 35 (G): 3.533 ----- ----- -0.338 ----- 0.888 RESID 36 (I): -1.189 0.139 ----- 0.591 ----- 0.848 RESID 37 (Q): ----- 0.111 ----- ----- 0.159 ----- RESID 38 (E): 0.592 -0.031 -0.468 0.700 ----- 0.358 RESID 39 (E): -0.887 0.100 -1.739 -1.658 -0.443 0.065 RESID 40 (C): -2.347 0.180 -2.350 -4.520 18.437 -1.037 RESID 41 (E): 0.170 0.315 ----- -2.852 1.997 -0.591 RESID 42 (D): 1.971 0.229 ----- -1.990 0.202 0.638 RESID 43 (A): 2.169 0.149 ----- -0.098 2.606 0.644 RESID 44 (E): -2.898 0.025 ----- -0.059 ----- 0.608 RESID 45 (G): 0.515 ----- ----- 1.109 ----- -0.186 RESID 46 (A): -1.464 -0.146 ----- -0.094 0.629 0.141 RESID 47 (T): 0.821 -0.121 ----- 0.387 ----- 0.130 RESID 48 (V): 0.828 0.380 ----- ----- 1.932 0.295 RESID 49 (L): 2.064 -0.013 ----- -0.474 0.544 0.334 RESID 50 (C): -0.478 0.960 ----- -3.384 18.028 0.648 RESID 51 (C): -6.229 0.514 ----- -4.101 17.687 0.280 RESID 52 (P): ----- 0.588 -1.438 0.789 0.303 ----- RESID 53 (E): 1.628 0.174 -0.809 0.419 1.138 -0.690 RESID 54 (D): 1.296 0.318 1.624 2.198 -0.103 -0.151 RESID 55 (L): -4.469 -0.147 0.187 0.348 -1.883 0.765 RESID 56 (C): -6.414 0.072 ----- -1.184 18.880 -1.414 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 50 Average Difference: 0.261 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 60 Average Difference: -0.177 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 26 Average Difference: 0.251 +/- 1.231 ppm DATA CS_STAT_INFO CA RMS: 1.891 ppm Count: 53 Average Difference: 0.623 +/- 1.803 ppm DATA CS_STAT_INFO CB RMS: 6.432 ppm Count: 44 Average Difference: -2.999 +/- 5.756 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 51 Average Difference: -0.117 +/- 0.480 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 118.401 7.262 RESID 2 (Q): HA 5.398 5.398 5.211 0.187 RESID 2 (Q): C 174.668 174.668 174.857 -0.189 RESID 2 (Q): CA 53.772 53.772 54.857 -1.085 RESID 2 (Q): CB 32.023 32.023 33.160 -1.137 RESID 2 (Q): H 8.383 8.383 8.343 0.040 RESID 3 (C): N 118.829 118.829 119.650 -0.821 RESID 3 (C): HA 5.146 5.146 5.063 0.083 RESID 3 (C): C 174.118 174.118 174.024 0.094 RESID 3 (C): CA 51.967 51.967 57.968 -6.001 RESID 3 (C): H 9.023 9.023 9.249 -0.226 RESID 4 (N): N 119.446 119.446 121.236 -1.790 RESID 4 (N): HA 5.032 5.032 5.086 -0.054 RESID 4 (N): CA 54.360 54.360 53.928 0.432 RESID 4 (N): CB 39.627 39.627 39.999 -0.372 RESID 4 (N): H 9.225 9.225 8.537 0.688 RESID 5 (T): N 109.185 109.185 108.757 0.428 RESID 5 (T): HA 4.934 4.934 4.834 0.100 RESID 5 (T): C 176.984 176.984 176.257 0.727 RESID 5 (T): CA 60.188 60.188 59.398 0.791 RESID 5 (T): CB 70.286 70.286 72.511 -2.225 RESID 5 (T): H 7.823 7.823 8.173 -0.350 RESID 6 (L): N 123.023 123.023 119.927 3.096 RESID 6 (L): HA 3.973 3.973 4.315 -0.342 RESID 6 (L): CA 57.624 57.624 57.472 0.152 RESID 6 (L): CB 42.892 42.892 41.785 1.107 RESID 6 (L): H 8.958 8.958 8.940 0.018 RESID 7 (D): N 115.117 115.117 118.663 -3.546 RESID 7 (D): HA 4.534 4.534 4.533 0.001 RESID 7 (D): C 176.415 176.415 177.014 -0.599 RESID 7 (D): CA 53.740 53.740 54.321 -0.581 RESID 7 (D): CB 40.155 40.155 40.680 -0.525 RESID 7 (D): H 8.258 8.258 8.062 0.196 RESID 8 (G): N 106.811 106.811 106.020 0.791 RESID 8 (G): C 174.831 174.831 174.930 -0.099 RESID 8 (G): CA 45.409 45.409 44.996 0.413 RESID 8 (G): H 7.669 7.669 7.703 -0.034 RESID 9 (G): N 109.185 109.185 109.224 -0.039 RESID 9 (G): C 173.522 173.522 172.941 0.581 RESID 9 (G): CA 44.078 44.078 44.280 -0.202 RESID 9 (G): H 7.501 7.501 7.752 -0.251 RESID 10 (T): N 109.837 109.837 111.460 -1.623 RESID 10 (T): HA 5.220 5.220 4.924 0.296 RESID 10 (T): CA 60.357 60.357 60.334 0.023 RESID 10 (T): CB 72.680 72.680 71.453 1.227 RESID 10 (T): H 8.115 8.115 7.984 0.131 RESID 11 (E): N 121.356 121.356 122.262 -0.906 RESID 11 (E): HA 4.626 4.626 4.779 -0.153 RESID 11 (E): C 174.150 174.150 175.352 -1.202 RESID 11 (E): CA 54.669 54.669 54.330 0.339 RESID 11 (E): CB 33.344 33.344 32.784 0.560 RESID 11 (E): H 9.133 9.133 9.136 -0.003 RESID 12 (E): N 125.546 125.546 122.474 3.072 RESID 12 (E): HA 4.466 4.466 4.674 -0.208 RESID 12 (E): C 176.388 176.388 175.909 0.479 RESID 12 (E): CA 55.607 55.607 55.752 -0.145 RESID 12 (E): CB 29.840 29.840 29.943 -0.103 RESID 12 (E): H 8.710 8.710 8.648 0.062 RESID 13 (C): N 125.853 125.853 124.328 1.525 RESID 13 (C): HA 4.917 4.917 4.712 0.205 RESID 13 (C): CA 52.626 52.626 59.238 -6.612 RESID 13 (C): CB 37.284 37.284 26.426 10.858 RESID 13 (C): H 8.840 8.840 8.315 0.525 RESID 14 (I): N 127.700 127.700 123.711 3.989 RESID 14 (I): HA 4.292 4.292 4.514 -0.222 RESID 14 (I): CA 60.386 60.386 58.773 1.613 RESID 14 (I): H 8.387 8.387 8.388 -0.001 RESID 15 (P): HA 4.429 4.429 4.371 0.058 RESID 15 (P): CA 63.787 63.787 63.642 0.144 RESID 15 (P): CB 32.406 32.406 30.749 1.657 RESID 16 (G): N 111.774 111.774 112.793 -1.019 RESID 16 (G): CA 46.034 46.034 45.083 0.951 RESID 16 (G): H 8.752 8.752 8.266 0.486 RESID 17 (I): N 118.758 118.758 122.010 -3.252 RESID 17 (I): HA 3.970 3.970 3.829 0.141 RESID 17 (I): CA 62.088 62.088 62.827 -0.738 RESID 17 (I): CB 39.291 39.291 38.090 1.201 RESID 17 (I): H 7.527 7.527 7.704 -0.177 RESID 18 (Y): HA 4.700 4.700 4.914 -0.214 RESID 18 (Y): CA 57.373 57.373 56.162 1.211 RESID 18 (Y): CB 39.765 39.765 38.874 0.891 RESID 19 (N): N 118.488 118.488 122.018 -3.530 RESID 19 (N): HA 4.748 4.748 4.863 -0.115 RESID 19 (N): C 174.728 174.728 174.816 -0.088 RESID 19 (N): CA 52.796 52.796 53.517 -0.721 RESID 19 (N): CB 39.389 39.389 41.064 -1.675 RESID 19 (N): H 8.512 8.512 9.108 -0.596 RESID 20 (V): N 114.324 114.324 116.516 -2.192 RESID 20 (V): HA 4.687 4.687 4.715 -0.028 RESID 20 (V): C 173.641 173.641 174.214 -0.573 RESID 20 (V): CA 60.122 60.122 59.796 0.326 RESID 20 (V): CB 36.941 36.941 35.053 1.888 RESID 20 (V): H 8.064 8.064 7.953 0.111 RESID 21 (C): N 117.375 117.375 115.608 1.767 RESID 21 (C): HA 5.531 5.531 4.853 0.678 RESID 21 (C): C 169.343 169.343 172.812 -3.469 RESID 21 (C): CA 52.500 52.500 57.588 -5.088 RESID 21 (C): CB 38.420 38.420 29.113 9.307 RESID 21 (C): H 9.308 9.308 8.368 0.940 RESID 22 (V): N 118.966 118.966 120.892 -1.926 RESID 22 (V): HA 5.479 5.479 4.476 1.003 RESID 22 (V): CA 60.604 60.604 61.398 -0.793 RESID 22 (V): CB 36.237 36.237 35.377 0.860 RESID 22 (V): H 9.168 9.168 8.310 0.858 RESID 23 (H): N 127.041 127.041 126.123 0.918 RESID 23 (H): HA 5.515 5.515 4.771 0.744 RESID 23 (H): CA 54.238 54.238 54.695 -0.457 RESID 23 (H): CB 34.402 34.402 31.694 2.708 RESID 23 (H): H 9.214 9.214 8.527 0.687 RESID 24 (Y): N 132.376 132.376 129.473 2.903 RESID 24 (Y): HA 4.623 4.623 4.452 0.171 RESID 24 (Y): CA 56.650 56.650 57.069 -0.419 RESID 24 (Y): CB 41.048 41.048 39.531 1.517 RESID 24 (Y): H 8.967 8.967 8.797 0.170 RESID 25 (K): HA 4.829 4.829 4.439 0.390 RESID 25 (K): C 173.479 173.479 174.840 -1.361 RESID 25 (K): CA 56.248 56.248 55.406 0.843 RESID 25 (K): CB 36.269 36.269 34.286 1.983 RESID 25 (K): H 8.028 8.028 8.168 -0.140 RESID 26 (S): N 125.633 125.633 121.487 4.146 RESID 26 (S): HA 4.959 4.959 4.699 0.260 RESID 26 (S): C 174.081 174.081 173.572 0.509 RESID 26 (S): CA 56.012 56.012 57.380 -1.368 RESID 26 (S): CB 66.581 66.581 66.208 0.373 RESID 26 (S): H 9.314 9.314 8.695 0.619 RESID 27 (E): N 118.790 118.790 121.199 -2.409 RESID 27 (E): HA 4.076 4.076 4.190 -0.114 RESID 27 (E): CA 59.149 59.149 57.992 1.157 RESID 27 (E): CB 29.512 29.512 29.930 -0.418 RESID 27 (E): H 8.848 8.848 8.581 0.267 RESID 28 (D): N 114.555 114.555 120.076 -5.521 RESID 28 (D): HA 4.818 4.818 4.700 0.118 RESID 28 (D): C 175.500 175.500 175.524 -0.024 RESID 28 (D): CA 54.565 54.565 54.867 -0.302 RESID 28 (D): CB 43.282 43.282 41.522 1.760 RESID 28 (D): H 8.145 8.145 8.338 -0.193 RESID 29 (E): N 119.483 119.483 117.661 1.822 RESID 29 (E): HA 4.785 4.785 4.596 0.189 RESID 29 (E): C 173.282 173.282 173.962 -0.680 RESID 29 (E): CA 55.671 55.671 55.522 0.150 RESID 29 (E): CB 33.870 33.870 32.598 1.272 RESID 29 (E): H 7.774 7.774 7.968 -0.194 RESID 30 (E): N 122.376 122.376 120.896 1.480 RESID 30 (E): HA 5.483 5.483 4.923 0.560 RESID 30 (E): C 174.486 174.486 174.714 -0.228 RESID 30 (E): CA 55.052 55.052 56.162 -1.110 RESID 30 (E): CB 32.853 32.853 32.519 0.334 RESID 30 (E): H 8.419 8.419 8.628 -0.209 RESID 31 (Y): N 119.914 119.914 121.386 -1.472 RESID 31 (Y): HA 4.990 4.990 4.952 0.038 RESID 31 (Y): C 173.240 173.240 172.840 0.400 RESID 31 (Y): CA 57.358 57.358 56.748 0.610 RESID 31 (Y): CB 40.759 40.759 40.251 0.508 RESID 31 (Y): H 9.089 9.089 8.743 0.346 RESID 32 (K): N 121.363 121.363 120.898 0.465 RESID 32 (K): HA 5.456 5.456 4.846 0.610 RESID 32 (K): CA 55.934 55.934 55.936 -0.002 RESID 32 (K): CB 37.342 37.342 35.813 1.529 RESID 32 (K): H 8.643 8.643 8.498 0.145 RESID 33 (S): N 113.477 113.477 117.350 -3.873 RESID 33 (S): HA 4.599 4.599 4.731 -0.132 RESID 33 (S): C 174.210 174.210 172.191 2.019 RESID 33 (S): CA 58.123 58.123 58.175 -0.052 RESID 33 (S): CB 66.263 66.263 64.755 1.508 RESID 33 (S): H 8.151 8.151 8.156 -0.005 RESID 34 (C): N 118.998 118.998 121.807 -2.809 RESID 34 (C): HA 5.294 5.294 4.574 0.720 RESID 34 (C): C 175.636 175.636 173.243 2.393 RESID 34 (C): CA 58.728 58.728 59.499 -0.771 RESID 34 (C): CB 45.514 45.514 29.691 15.823 RESID 34 (C): H 8.652 8.652 8.561 0.091 RESID 35 (G): N 112.013 112.013 108.322 3.691 RESID 35 (G): CA 45.922 45.922 45.978 -0.056 RESID 35 (G): H 9.451 9.451 8.442 1.009 RESID 36 (I): N 118.738 118.738 119.483 -0.745 RESID 36 (I): HA 4.851 4.851 4.632 0.219 RESID 36 (I): CA 59.877 59.877 58.606 1.271 RESID 36 (I): H 8.576 8.576 8.036 0.540 RESID 37 (Q): HA 3.947 3.947 3.888 0.059 RESID 37 (Q): CB 28.265 28.265 28.190 0.075 RESID 38 (E): N 117.838 117.838 118.432 -0.594 RESID 38 (E): HA 4.054 4.054 4.148 -0.094 RESID 38 (E): C 177.610 177.610 177.570 0.040 RESID 38 (E): CA 59.831 59.831 59.048 0.783 RESID 38 (E): H 9.140 9.140 8.749 0.391 RESID 39 (E): N 117.727 117.727 117.517 0.210 RESID 39 (E): HA 4.362 4.362 4.312 0.050 RESID 39 (E): C 177.387 177.387 177.861 -0.474 RESID 39 (E): CA 57.157 57.157 58.102 -0.945 RESID 39 (E): CB 29.808 29.808 30.187 -0.379 RESID 39 (E): H 7.933 7.933 7.776 0.157 RESID 40 (C): N 117.847 117.847 119.920 -2.073 RESID 40 (C): HA 4.372 4.372 4.347 0.025 RESID 40 (C): C 174.430 174.430 176.771 -2.341 RESID 40 (C): CA 58.787 58.787 62.316 -3.529 RESID 40 (C): CB 44.304 44.304 27.265 17.039 RESID 40 (C): H 7.745 7.745 8.504 -0.759 RESID 41 (E): N 120.521 120.521 120.536 -0.015 RESID 41 (E): HA 4.338 4.338 3.984 0.354 RESID 41 (E): CA 56.224 56.224 59.010 -2.786 RESID 41 (E): CB 31.100 31.100 29.392 1.708 RESID 41 (E): H 7.680 7.680 7.868 -0.188 RESID 42 (D): N 121.236 121.236 118.534 2.702 RESID 42 (D): HA 4.592 4.592 4.383 0.209 RESID 42 (D): CA 54.574 54.574 56.098 -1.524 RESID 42 (D): CB 41.194 41.194 40.799 0.395 RESID 42 (D): H 8.254 8.254 7.495 0.759 RESID 43 (A): N 124.610 124.610 122.389 2.221 RESID 43 (A): HA 4.480 4.480 4.289 0.191 RESID 43 (A): CA 51.986 51.986 52.161 -0.175 RESID 43 (A): CB 20.651 20.651 18.123 2.528 RESID 43 (A): H 8.104 8.104 7.496 0.608 RESID 44 (E): N 121.280 121.280 124.842 -3.562 RESID 44 (E): HA 4.227 4.227 4.145 0.082 RESID 44 (E): CA 57.213 57.213 56.925 0.288 RESID 44 (E): H 8.565 8.565 8.049 0.516 RESID 45 (G): N 111.878 111.878 114.545 -2.667 RESID 45 (G): CA 45.797 45.797 44.999 0.798 RESID 45 (G): H 8.749 8.749 8.712 0.037 RESID 46 (A): N 122.249 122.249 124.828 -2.579 RESID 46 (A): HA 4.556 4.556 4.605 -0.049 RESID 46 (A): CA 51.249 51.249 51.480 -0.231 RESID 46 (A): CB 21.348 21.348 20.383 0.965 RESID 46 (A): H 7.818 7.818 7.547 0.271 RESID 47 (T): N 116.571 116.571 116.183 0.388 RESID 47 (T): HA 4.305 4.305 4.467 -0.162 RESID 47 (T): CA 61.924 61.924 61.831 0.093 RESID 47 (T): H 8.387 8.387 8.195 0.192 RESID 48 (V): N 127.683 127.683 124.752 2.931 RESID 48 (V): HA 4.633 4.633 4.274 0.359 RESID 48 (V): CB 34.335 34.335 32.210 2.125 RESID 48 (V): H 8.695 8.695 8.403 0.292 RESID 49 (L): N 129.662 129.662 128.329 1.333 RESID 49 (L): HA 4.722 4.722 4.660 0.062 RESID 49 (L): CA 53.810 53.810 54.512 -0.702 RESID 49 (L): CB 44.590 44.590 44.150 0.440 RESID 49 (L): H 8.594 8.594 8.266 0.328 RESID 50 (C): N 123.551 123.551 123.411 0.140 RESID 50 (C): HA 5.739 5.739 4.771 0.968 RESID 50 (C): CA 54.289 54.289 57.622 -3.333 RESID 50 (C): CB 46.424 46.424 28.527 17.897 RESID 50 (C): H 8.910 8.910 8.270 0.640 RESID 51 (C): N 119.604 119.604 125.811 -6.207 RESID 51 (C): HA 5.369 5.369 4.857 0.512 RESID 51 (C): CA 51.599 51.599 55.715 -4.116 RESID 51 (C): CB 45.504 45.504 27.840 17.664 RESID 51 (C): H 9.281 9.281 9.007 0.274 RESID 52 (P): HA 4.978 4.978 4.395 0.583 RESID 52 (P): C 175.082 175.082 176.445 -1.363 RESID 52 (P): CA 64.434 64.434 63.663 0.771 RESID 52 (P): CB 32.434 32.434 32.121 0.313 RESID 53 (E): N 121.348 121.348 119.633 1.715 RESID 53 (E): HA 4.551 4.551 4.435 0.116 RESID 53 (E): C 174.317 174.317 175.314 -0.997 RESID 53 (E): CA 55.705 55.705 55.171 0.534 RESID 53 (E): CB 32.075 32.075 30.862 1.213 RESID 53 (E): H 7.232 7.232 8.004 -0.772 RESID 54 (D): N 118.893 118.893 117.996 0.897 RESID 54 (D): HA 4.870 4.870 4.498 0.372 RESID 54 (D): C 177.950 177.950 176.269 1.681 RESID 54 (D): CA 55.550 55.550 53.461 2.089 RESID 54 (D): CB 41.587 41.587 42.162 -0.575 RESID 54 (D): H 8.230 8.230 8.330 -0.100 RESID 55 (L): N 113.945 113.945 117.972 -4.027 RESID 55 (L): HA 3.690 3.690 3.867 -0.177 RESID 55 (L): C 176.734 176.734 176.501 0.233 RESID 55 (L): CA 55.646 55.646 55.320 0.326 RESID 55 (L): CB 37.694 37.694 39.403 -1.708 RESID 55 (L): H 9.462 9.462 8.849 0.613 RESID 56 (C): N 112.784 112.784 119.199 -6.415 RESID 56 (C): HA 4.514 4.514 4.439 0.075 RESID 56 (C): CA 56.921 56.921 58.079 -1.158 RESID 56 (C): CB 46.728 46.728 27.878 18.850 RESID 56 (C): H 7.647 7.647 9.057 -1.410 N HA C CA CB H RESID 3 (C): -0.821 0.083 0.094 -6.001 ----- -0.226 RESID 4 (N): -1.790 -0.054 ----- 0.432 -0.372 0.688 RESID 5 (T): 0.428 0.100 0.727 0.791 -2.225 -0.350 RESID 6 (L): 3.096 -0.342 ----- 0.152 1.107 0.018 RESID 7 (D): -3.546 0.001 -0.599 -0.581 -0.525 0.196 RESID 8 (G): 0.791 ----- -0.099 0.413 ----- -0.034 RESID 9 (G): -0.039 ----- 0.581 -0.202 ----- -0.251 RESID 10 (T): -1.623 0.296 ----- 0.023 1.227 0.131 RESID 11 (E): -0.906 -0.153 -1.202 0.339 0.560 -0.003 RESID 12 (E): 3.072 -0.208 0.479 -0.145 -0.103 0.062 RESID 13 (C): 1.525 0.205 ----- -6.612 10.858 0.525 RESID 14 (I): 3.989 -0.222 ----- 1.613 ----- -0.001 RESID 15 (P): ----- 0.058 ----- 0.144 1.657 ----- RESID 16 (G): -1.019 ----- ----- 0.951 ----- 0.486 RESID 17 (I): -3.252 0.141 ----- -0.738 1.201 -0.177 RESID 18 (Y): ----- -0.214 ----- 1.211 0.891 ----- RESID 19 (N): -3.530 -0.115 -0.088 -0.721 -1.675 -0.596 RESID 20 (V): -2.192 -0.028 -0.573 0.326 1.888 0.111 RESID 21 (C): 1.767 0.678 -3.469 -5.088 9.307 0.940 RESID 22 (V): -1.926 1.003 ----- -0.793 0.860 0.858 RESID 23 (H): 0.918 0.744 ----- -0.457 2.708 0.687 RESID 24 (Y): 2.903 0.171 ----- -0.419 1.517 0.170 RESID 25 (K): ----- 0.390 -1.361 0.843 1.983 -0.140 RESID 26 (S): 4.146 0.260 0.509 -1.368 0.373 0.619 RESID 27 (E): -2.409 -0.114 ----- 1.157 -0.418 0.267 RESID 28 (D): -5.521 0.118 -0.024 -0.302 1.760 -0.193 RESID 29 (E): 1.822 0.189 -0.680 0.150 1.272 -0.194 RESID 30 (E): 1.480 0.560 -0.228 -1.110 0.334 -0.209 RESID 31 (Y): -1.472 0.038 0.400 0.610 0.508 0.346 RESID 32 (K): 0.465 0.610 ----- -0.002 1.529 0.145 RESID 33 (S): -3.873 -0.132 2.019 -0.052 1.508 -0.005 RESID 34 (C): -2.809 0.720 2.393 -0.771 15.823 0.091 RESID 35 (G): 3.691 ----- ----- -0.056 ----- 1.009 RESID 36 (I): -0.745 0.219 ----- 1.271 ----- 0.540 RESID 37 (Q): ----- 0.059 ----- ----- 0.075 ----- RESID 38 (E): -0.594 -0.094 0.040 0.783 ----- 0.391 RESID 39 (E): 0.210 0.050 -0.474 -0.945 -0.379 0.157 RESID 40 (C): -2.073 0.025 -2.341 -3.529 17.039 -0.759 RESID 41 (E): -0.015 0.354 ----- -2.786 1.708 -0.188 RESID 42 (D): 2.702 0.209 ----- -1.524 0.395 0.759 RESID 43 (A): 2.221 0.191 ----- -0.175 2.528 0.608 RESID 44 (E): -3.562 0.082 ----- 0.288 ----- 0.516 RESID 45 (G): -2.667 ----- ----- 0.798 ----- 0.037 RESID 46 (A): -2.579 -0.049 ----- -0.231 0.965 0.271 RESID 47 (T): 0.388 -0.162 ----- 0.093 ----- 0.192 RESID 48 (V): 2.931 0.359 ----- ----- 2.125 0.292 RESID 49 (L): 1.333 0.062 ----- -0.702 0.440 0.328 RESID 50 (C): 0.140 0.968 ----- -3.333 17.897 0.640 RESID 51 (C): -6.207 0.512 ----- -4.116 17.664 0.274 RESID 52 (P): ----- 0.583 -1.363 0.771 0.313 ----- RESID 53 (E): 1.715 0.116 -0.997 0.534 1.213 -0.772 RESID 54 (D): 0.897 0.372 1.681 2.089 -0.575 -0.100 RESID 55 (L): -4.027 -0.177 0.233 0.326 -1.708 0.613 RESID 56 (C): -6.415 0.075 ----- -1.158 18.850 -1.410 DATA CS_STAT_INFO N RMS: 2.855 ppm Count: 50 Average Difference: 0.314 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 60 Average Difference: -0.178 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.230 ppm Count: 26 Average Difference: 0.174 +/- 1.242 ppm DATA CS_STAT_INFO CA RMS: 1.860 ppm Count: 53 Average Difference: 0.545 +/- 1.796 ppm DATA CS_STAT_INFO CB RMS: 6.393 ppm Count: 44 Average Difference: -2.977 +/- 5.723 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 51 Average Difference: -0.145 +/- 0.459 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.125 5.538 RESID 2 (Q): HA 5.398 5.398 5.060 0.338 RESID 2 (Q): C 174.668 174.668 174.822 -0.154 RESID 2 (Q): CA 53.772 53.772 54.961 -1.189 RESID 2 (Q): CB 32.023 32.023 33.160 -1.137 RESID 2 (Q): H 8.383 8.383 8.466 -0.083 RESID 3 (C): N 118.829 118.829 119.985 -1.156 RESID 3 (C): HA 5.146 5.146 5.115 0.031 RESID 3 (C): C 174.118 174.118 173.953 0.165 RESID 3 (C): CA 51.967 51.967 57.876 -5.909 RESID 3 (C): H 9.023 9.023 9.275 -0.252 RESID 4 (N): N 119.446 119.446 120.421 -0.975 RESID 4 (N): HA 5.032 5.032 4.965 0.067 RESID 4 (N): CA 54.360 54.360 53.843 0.517 RESID 4 (N): CB 39.627 39.627 39.650 -0.023 RESID 4 (N): H 9.225 9.225 8.736 0.489 RESID 5 (T): N 109.185 109.185 110.673 -1.488 RESID 5 (T): HA 4.934 4.934 4.803 0.131 RESID 5 (T): C 176.984 176.984 175.931 1.053 RESID 5 (T): CA 60.188 60.188 59.942 0.246 RESID 5 (T): CB 70.286 70.286 72.445 -2.159 RESID 5 (T): H 7.823 7.823 8.259 -0.436 RESID 6 (L): N 123.023 123.023 120.792 2.231 RESID 6 (L): HA 3.973 3.973 4.272 -0.299 RESID 6 (L): CA 57.624 57.624 57.408 0.215 RESID 6 (L): CB 42.892 42.892 41.733 1.159 RESID 6 (L): H 8.958 8.958 8.777 0.181 RESID 7 (D): N 115.117 115.117 117.588 -2.471 RESID 7 (D): HA 4.534 4.534 4.524 0.010 RESID 7 (D): C 176.415 176.415 177.114 -0.699 RESID 7 (D): CA 53.740 53.740 54.489 -0.749 RESID 7 (D): CB 40.155 40.155 40.733 -0.578 RESID 7 (D): H 8.258 8.258 7.781 0.477 RESID 8 (G): N 106.811 106.811 105.876 0.935 RESID 8 (G): C 174.831 174.831 174.847 -0.016 RESID 8 (G): CA 45.409 45.409 44.957 0.452 RESID 8 (G): H 7.669 7.669 7.771 -0.102 RESID 9 (G): N 109.185 109.185 108.824 0.361 RESID 9 (G): C 173.522 173.522 172.549 0.973 RESID 9 (G): CA 44.078 44.078 44.246 -0.168 RESID 9 (G): H 7.501 7.501 7.766 -0.265 RESID 10 (T): N 109.837 109.837 111.196 -1.359 RESID 10 (T): HA 5.220 5.220 4.752 0.468 RESID 10 (T): CA 60.357 60.357 60.595 -0.238 RESID 10 (T): CB 72.680 72.680 71.199 1.481 RESID 10 (T): H 8.115 8.115 8.015 0.100 RESID 11 (E): N 121.356 121.356 122.775 -1.419 RESID 11 (E): HA 4.626 4.626 4.750 -0.124 RESID 11 (E): C 174.150 174.150 175.516 -1.366 RESID 11 (E): CA 54.669 54.669 54.036 0.633 RESID 11 (E): CB 33.344 33.344 33.264 0.080 RESID 11 (E): H 9.133 9.133 9.260 -0.127 RESID 12 (E): N 125.546 125.546 121.559 3.987 RESID 12 (E): HA 4.466 4.466 4.480 -0.014 RESID 12 (E): C 176.388 176.388 175.670 0.718 RESID 12 (E): CA 55.607 55.607 55.233 0.374 RESID 12 (E): CB 29.840 29.840 29.433 0.407 RESID 12 (E): H 8.710 8.710 8.614 0.096 RESID 13 (C): N 125.853 125.853 125.135 0.718 RESID 13 (C): HA 4.917 4.917 4.738 0.179 RESID 13 (C): CA 52.626 52.626 58.906 -6.280 RESID 13 (C): CB 37.284 37.284 27.011 10.273 RESID 13 (C): H 8.840 8.840 8.517 0.323 RESID 14 (I): N 127.700 127.700 124.050 3.650 RESID 14 (I): HA 4.292 4.292 4.508 -0.216 RESID 14 (I): CA 60.386 60.386 58.389 1.997 RESID 14 (I): H 8.387 8.387 8.409 -0.022 RESID 15 (P): HA 4.429 4.429 4.436 -0.007 RESID 15 (P): CA 63.787 63.787 63.160 0.627 RESID 15 (P): CB 32.406 32.406 31.232 1.174 RESID 16 (G): N 111.774 111.774 113.548 -1.774 RESID 16 (G): CA 46.034 46.034 45.201 0.833 RESID 16 (G): H 8.752 8.752 7.780 0.972 RESID 17 (I): N 118.758 118.758 120.010 -1.252 RESID 17 (I): HA 3.970 3.970 3.903 0.067 RESID 17 (I): CA 62.088 62.088 62.507 -0.419 RESID 17 (I): CB 39.291 39.291 37.644 1.647 RESID 17 (I): H 7.527 7.527 7.660 -0.133 RESID 18 (Y): HA 4.700 4.700 5.007 -0.307 RESID 18 (Y): CA 57.373 57.373 55.128 2.245 RESID 18 (Y): CB 39.765 39.765 38.442 1.323 RESID 19 (N): N 118.488 118.488 121.435 -2.947 RESID 19 (N): HA 4.748 4.748 4.854 -0.106 RESID 19 (N): C 174.728 174.728 174.768 -0.040 RESID 19 (N): CA 52.796 52.796 53.410 -0.614 RESID 19 (N): CB 39.389 39.389 41.107 -1.718 RESID 19 (N): H 8.512 8.512 9.104 -0.592 RESID 20 (V): N 114.324 114.324 115.597 -1.273 RESID 20 (V): HA 4.687 4.687 4.530 0.157 RESID 20 (V): C 173.641 173.641 174.035 -0.394 RESID 20 (V): CA 60.122 60.122 59.820 0.302 RESID 20 (V): CB 36.941 36.941 35.063 1.878 RESID 20 (V): H 8.064 8.064 7.913 0.151 RESID 21 (C): N 117.375 117.375 117.363 0.012 RESID 21 (C): HA 5.531 5.531 4.863 0.668 RESID 21 (C): C 169.343 169.343 173.013 -3.670 RESID 21 (C): CA 52.500 52.500 57.478 -4.978 RESID 21 (C): CB 38.420 38.420 29.641 8.779 RESID 21 (C): H 9.308 9.308 8.194 1.114 RESID 22 (V): N 118.966 118.966 120.622 -1.656 RESID 22 (V): HA 5.479 5.479 4.435 1.044 RESID 22 (V): CA 60.604 60.604 61.272 -0.668 RESID 22 (V): CB 36.237 36.237 35.169 1.067 RESID 22 (V): H 9.168 9.168 8.078 1.090 RESID 23 (H): N 127.041 127.041 126.172 0.869 RESID 23 (H): HA 5.515 5.515 4.766 0.749 RESID 23 (H): CA 54.238 54.238 54.715 -0.477 RESID 23 (H): CB 34.402 34.402 31.470 2.932 RESID 23 (H): H 9.214 9.214 8.548 0.666 RESID 24 (Y): N 132.376 132.376 129.563 2.813 RESID 24 (Y): HA 4.623 4.623 4.477 0.146 RESID 24 (Y): CA 56.650 56.650 57.109 -0.459 RESID 24 (Y): CB 41.048 41.048 39.553 1.496 RESID 24 (Y): H 8.967 8.967 8.739 0.228 RESID 25 (K): HA 4.829 4.829 4.438 0.391 RESID 25 (K): C 173.479 173.479 174.853 -1.374 RESID 25 (K): CA 56.248 56.248 55.369 0.879 RESID 25 (K): CB 36.269 36.269 34.264 2.005 RESID 25 (K): H 8.028 8.028 8.194 -0.166 RESID 26 (S): N 125.633 125.633 121.301 4.332 RESID 26 (S): HA 4.959 4.959 4.687 0.272 RESID 26 (S): C 174.081 174.081 173.693 0.388 RESID 26 (S): CA 56.012 56.012 57.278 -1.266 RESID 26 (S): CB 66.581 66.581 65.930 0.651 RESID 26 (S): H 9.314 9.314 8.722 0.592 RESID 27 (E): N 118.790 118.790 121.806 -3.016 RESID 27 (E): HA 4.076 4.076 4.197 -0.121 RESID 27 (E): CA 59.149 59.149 58.181 0.968 RESID 27 (E): CB 29.512 29.512 29.799 -0.287 RESID 27 (E): H 8.848 8.848 8.647 0.201 RESID 28 (D): N 114.555 114.555 119.729 -5.174 RESID 28 (D): HA 4.818 4.818 4.677 0.141 RESID 28 (D): C 175.500 175.500 175.444 0.056 RESID 28 (D): CA 54.565 54.565 55.072 -0.507 RESID 28 (D): CB 43.282 43.282 41.470 1.812 RESID 28 (D): H 8.145 8.145 8.289 -0.144 RESID 29 (E): N 119.483 119.483 117.009 2.474 RESID 29 (E): HA 4.785 4.785 4.592 0.193 RESID 29 (E): C 173.282 173.282 174.140 -0.858 RESID 29 (E): CA 55.671 55.671 55.444 0.228 RESID 29 (E): CB 33.870 33.870 32.917 0.953 RESID 29 (E): H 7.774 7.774 7.894 -0.120 RESID 30 (E): N 122.376 122.376 121.131 1.245 RESID 30 (E): HA 5.483 5.483 4.880 0.603 RESID 30 (E): C 174.486 174.486 174.681 -0.195 RESID 30 (E): CA 55.052 55.052 56.126 -1.074 RESID 30 (E): CB 32.853 32.853 32.409 0.444 RESID 30 (E): H 8.419 8.419 8.636 -0.217 RESID 31 (Y): N 119.914 119.914 121.202 -1.288 RESID 31 (Y): HA 4.990 4.990 4.948 0.042 RESID 31 (Y): C 173.240 173.240 172.875 0.365 RESID 31 (Y): CA 57.358 57.358 56.741 0.617 RESID 31 (Y): CB 40.759 40.759 40.245 0.514 RESID 31 (Y): H 9.089 9.089 8.678 0.411 RESID 32 (K): N 121.363 121.363 120.565 0.798 RESID 32 (K): HA 5.456 5.456 4.888 0.568 RESID 32 (K): CA 55.934 55.934 56.153 -0.219 RESID 32 (K): CB 37.342 37.342 35.701 1.641 RESID 32 (K): H 8.643 8.643 8.502 0.141 RESID 33 (S): N 113.477 113.477 116.975 -3.498 RESID 33 (S): HA 4.599 4.599 4.737 -0.138 RESID 33 (S): C 174.210 174.210 172.412 1.798 RESID 33 (S): CA 58.123 58.123 58.469 -0.346 RESID 33 (S): CB 66.263 66.263 65.008 1.255 RESID 33 (S): H 8.151 8.151 8.148 0.003 RESID 34 (C): N 118.998 118.998 122.439 -3.441 RESID 34 (C): HA 5.294 5.294 4.635 0.659 RESID 34 (C): C 175.636 175.636 173.312 2.324 RESID 34 (C): CA 58.728 58.728 59.492 -0.764 RESID 34 (C): CB 45.514 45.514 29.962 15.552 RESID 34 (C): H 8.652 8.652 8.585 0.067 RESID 35 (G): N 112.013 112.013 108.410 3.603 RESID 35 (G): CA 45.922 45.922 45.889 0.033 RESID 35 (G): H 9.451 9.451 8.486 0.965 RESID 36 (I): N 118.738 118.738 120.475 -1.737 RESID 36 (I): HA 4.851 4.851 4.618 0.233 RESID 36 (I): CA 59.877 59.877 59.052 0.825 RESID 36 (I): H 8.576 8.576 8.017 0.559 RESID 37 (Q): HA 3.947 3.947 3.853 0.094 RESID 37 (Q): CB 28.265 28.265 28.125 0.140 RESID 38 (E): N 117.838 117.838 117.015 0.823 RESID 38 (E): HA 4.054 4.054 4.033 0.021 RESID 38 (E): C 177.610 177.610 177.490 0.120 RESID 38 (E): CA 59.831 59.831 59.275 0.556 RESID 38 (E): H 9.140 9.140 8.657 0.483 RESID 39 (E): N 117.727 117.727 117.441 0.286 RESID 39 (E): HA 4.362 4.362 4.318 0.044 RESID 39 (E): C 177.387 177.387 179.069 -1.682 RESID 39 (E): CA 57.157 57.157 58.039 -0.882 RESID 39 (E): CB 29.808 29.808 29.986 -0.178 RESID 39 (E): H 7.933 7.933 7.844 0.089 RESID 40 (C): N 117.847 117.847 120.236 -2.389 RESID 40 (C): HA 4.372 4.372 4.271 0.101 RESID 40 (C): C 174.430 174.430 176.712 -2.282 RESID 40 (C): CA 58.787 58.787 62.822 -4.035 RESID 40 (C): CB 44.304 44.304 26.716 17.588 RESID 40 (C): H 7.745 7.745 8.551 -0.806 RESID 41 (E): N 120.521 120.521 119.223 1.298 RESID 41 (E): HA 4.338 4.338 4.129 0.209 RESID 41 (E): CA 56.224 56.224 57.901 -1.677 RESID 41 (E): CB 31.100 31.100 29.299 1.802 RESID 41 (E): H 7.680 7.680 8.253 -0.573 RESID 42 (D): N 121.236 121.236 119.175 2.061 RESID 42 (D): HA 4.592 4.592 4.425 0.167 RESID 42 (D): CA 54.574 54.574 55.741 -1.167 RESID 42 (D): CB 41.194 41.194 40.931 0.263 RESID 42 (D): H 8.254 8.254 7.319 0.935 RESID 43 (A): N 124.610 124.610 122.565 2.045 RESID 43 (A): HA 4.480 4.480 4.286 0.194 RESID 43 (A): CA 51.986 51.986 52.438 -0.452 RESID 43 (A): CB 20.651 20.651 19.746 0.905 RESID 43 (A): H 8.104 8.104 7.304 0.800 RESID 44 (E): N 121.280 121.280 122.564 -1.284 RESID 44 (E): HA 4.227 4.227 4.250 -0.023 RESID 44 (E): CA 57.213 57.213 56.252 0.961 RESID 44 (E): H 8.565 8.565 8.502 0.063 RESID 45 (G): N 111.878 111.878 112.648 -0.770 RESID 45 (G): CA 45.797 45.797 45.146 0.651 RESID 45 (G): H 8.749 8.749 9.074 -0.325 RESID 46 (A): N 122.249 122.249 122.672 -0.423 RESID 46 (A): HA 4.556 4.556 4.639 -0.083 RESID 46 (A): CA 51.249 51.249 51.403 -0.154 RESID 46 (A): CB 21.348 21.348 20.443 0.905 RESID 46 (A): H 7.818 7.818 7.715 0.103 RESID 47 (T): N 116.571 116.571 114.271 2.300 RESID 47 (T): HA 4.305 4.305 4.535 -0.230 RESID 47 (T): CA 61.924 61.924 61.394 0.530 RESID 47 (T): H 8.387 8.387 8.203 0.184 RESID 48 (V): N 127.683 127.683 126.931 0.752 RESID 48 (V): HA 4.633 4.633 4.372 0.261 RESID 48 (V): CB 34.335 34.335 32.652 1.683 RESID 48 (V): H 8.695 8.695 8.415 0.280 RESID 49 (L): N 129.662 129.662 128.212 1.450 RESID 49 (L): HA 4.722 4.722 4.660 0.062 RESID 49 (L): CA 53.810 53.810 54.392 -0.582 RESID 49 (L): CB 44.590 44.590 43.998 0.592 RESID 49 (L): H 8.594 8.594 8.277 0.317 RESID 50 (C): N 123.551 123.551 123.566 -0.015 RESID 50 (C): HA 5.739 5.739 4.772 0.967 RESID 50 (C): CA 54.289 54.289 57.588 -3.299 RESID 50 (C): CB 46.424 46.424 28.522 17.902 RESID 50 (C): H 8.910 8.910 8.276 0.634 RESID 51 (C): N 119.604 119.604 125.887 -6.283 RESID 51 (C): HA 5.369 5.369 4.859 0.510 RESID 51 (C): CA 51.599 51.599 55.718 -4.119 RESID 51 (C): CB 45.504 45.504 27.789 17.715 RESID 51 (C): H 9.281 9.281 9.007 0.274 RESID 52 (P): HA 4.978 4.978 4.321 0.657 RESID 52 (P): C 175.082 175.082 176.463 -1.381 RESID 52 (P): CA 64.434 64.434 63.670 0.764 RESID 52 (P): CB 32.434 32.434 32.173 0.261 RESID 53 (E): N 121.348 121.348 119.278 2.070 RESID 53 (E): HA 4.551 4.551 4.418 0.133 RESID 53 (E): C 174.317 174.317 175.888 -1.571 RESID 53 (E): CA 55.705 55.705 55.159 0.546 RESID 53 (E): CB 32.075 32.075 31.027 1.048 RESID 53 (E): H 7.232 7.232 7.823 -0.591 RESID 54 (D): N 118.893 118.893 117.237 1.656 RESID 54 (D): HA 4.870 4.870 4.582 0.288 RESID 54 (D): C 177.950 177.950 176.257 1.693 RESID 54 (D): CA 55.550 55.550 53.438 2.112 RESID 54 (D): CB 41.587 41.587 41.558 0.029 RESID 54 (D): H 8.230 8.230 8.359 -0.129 RESID 55 (L): N 113.945 113.945 118.606 -4.661 RESID 55 (L): HA 3.690 3.690 3.828 -0.138 RESID 55 (L): C 176.734 176.734 176.533 0.201 RESID 55 (L): CA 55.646 55.646 55.277 0.369 RESID 55 (L): CB 37.694 37.694 39.430 -1.736 RESID 55 (L): H 9.462 9.462 8.798 0.664 RESID 56 (C): N 112.784 112.784 119.218 -6.434 RESID 56 (C): HA 4.514 4.514 4.445 0.069 RESID 56 (C): CA 56.921 56.921 58.137 -1.216 RESID 56 (C): CB 46.728 46.728 27.832 18.896 RESID 56 (C): H 7.647 7.647 9.059 -1.412 N HA C CA CB H RESID 3 (C): -1.156 0.031 0.165 -5.909 ----- -0.252 RESID 4 (N): -0.975 0.067 ----- 0.517 -0.023 0.489 RESID 5 (T): -1.488 0.131 1.053 0.246 -2.159 -0.436 RESID 6 (L): 2.231 -0.299 ----- 0.215 1.159 0.181 RESID 7 (D): -2.471 0.010 -0.699 -0.749 -0.578 0.477 RESID 8 (G): 0.935 ----- -0.016 0.452 ----- -0.102 RESID 9 (G): 0.361 ----- 0.973 -0.168 ----- -0.265 RESID 10 (T): -1.359 0.468 ----- -0.238 1.481 0.100 RESID 11 (E): -1.419 -0.124 -1.366 0.633 0.080 -0.127 RESID 12 (E): 3.987 -0.014 0.718 0.374 0.407 0.096 RESID 13 (C): 0.718 0.179 ----- -6.280 10.273 0.323 RESID 14 (I): 3.650 -0.216 ----- 1.997 ----- -0.022 RESID 15 (P): ----- -0.007 ----- 0.627 1.174 ----- RESID 16 (G): -1.774 ----- ----- 0.833 ----- 0.972 RESID 17 (I): -1.252 0.067 ----- -0.419 1.647 -0.133 RESID 18 (Y): ----- -0.307 ----- 2.245 1.323 ----- RESID 19 (N): -2.947 -0.106 -0.040 -0.614 -1.718 -0.592 RESID 20 (V): -1.273 0.157 -0.394 0.302 1.878 0.151 RESID 21 (C): 0.012 0.668 -3.670 -4.978 8.779 1.114 RESID 22 (V): -1.656 1.044 ----- -0.668 1.067 1.090 RESID 23 (H): 0.869 0.749 ----- -0.477 2.932 0.666 RESID 24 (Y): 2.813 0.146 ----- -0.459 1.496 0.228 RESID 25 (K): ----- 0.391 -1.374 0.879 2.005 -0.166 RESID 26 (S): 4.332 0.272 0.388 -1.266 0.651 0.592 RESID 27 (E): -3.016 -0.121 ----- 0.968 -0.287 0.201 RESID 28 (D): -5.174 0.141 0.056 -0.507 1.812 -0.144 RESID 29 (E): 2.474 0.193 -0.858 0.228 0.953 -0.120 RESID 30 (E): 1.245 0.603 -0.195 -1.074 0.444 -0.217 RESID 31 (Y): -1.288 0.042 0.365 0.617 0.514 0.411 RESID 32 (K): 0.798 0.568 ----- -0.219 1.641 0.141 RESID 33 (S): -3.498 -0.138 1.798 -0.346 1.255 0.003 RESID 34 (C): -3.441 0.659 2.324 -0.764 15.552 0.067 RESID 35 (G): 3.603 ----- ----- 0.033 ----- 0.965 RESID 36 (I): -1.737 0.233 ----- 0.825 ----- 0.559 RESID 37 (Q): ----- 0.094 ----- ----- 0.140 ----- RESID 38 (E): 0.823 0.021 0.120 0.556 ----- 0.483 RESID 39 (E): 0.286 0.044 -1.682 -0.882 -0.178 0.089 RESID 40 (C): -2.389 0.101 -2.282 -4.035 17.588 -0.806 RESID 41 (E): 1.298 0.209 ----- -1.677 1.802 -0.573 RESID 42 (D): 2.061 0.167 ----- -1.167 0.263 0.935 RESID 43 (A): 2.045 0.194 ----- -0.452 0.905 0.800 RESID 44 (E): -1.284 -0.023 ----- 0.961 ----- 0.063 RESID 45 (G): -0.770 ----- ----- 0.651 ----- -0.325 RESID 46 (A): -0.423 -0.083 ----- -0.154 0.905 0.103 RESID 47 (T): 2.300 -0.230 ----- 0.530 ----- 0.184 RESID 48 (V): 0.752 0.261 ----- ----- 1.683 0.280 RESID 49 (L): 1.450 0.062 ----- -0.582 0.592 0.317 RESID 50 (C): -0.015 0.967 ----- -3.299 17.902 0.634 RESID 51 (C): -6.283 0.510 ----- -4.119 17.715 0.274 RESID 52 (P): ----- 0.657 -1.381 0.764 0.261 ----- RESID 53 (E): 2.070 0.133 -1.571 0.546 1.048 -0.591 RESID 54 (D): 1.656 0.288 1.693 2.112 0.029 -0.129 RESID 55 (L): -4.661 -0.138 0.201 0.369 -1.736 0.664 RESID 56 (C): -6.434 0.069 ----- -1.216 18.896 -1.412 DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 50 Average Difference: 0.198 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 60 Average Difference: -0.180 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.323 ppm Count: 26 Average Difference: 0.224 +/- 1.330 ppm DATA CS_STAT_INFO CA RMS: 1.838 ppm Count: 53 Average Difference: 0.480 +/- 1.792 ppm DATA CS_STAT_INFO CB RMS: 6.370 ppm Count: 44 Average Difference: -2.964 +/- 5.703 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 51 Average Difference: -0.140 +/- 0.500 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.050 5.613 RESID 2 (Q): HA 5.398 5.398 5.049 0.349 RESID 2 (Q): C 174.668 174.668 174.835 -0.167 RESID 2 (Q): CA 53.772 53.772 54.951 -1.179 RESID 2 (Q): CB 32.023 32.023 33.182 -1.159 RESID 2 (Q): H 8.383 8.383 8.519 -0.136 RESID 3 (C): N 118.829 118.829 120.093 -1.264 RESID 3 (C): HA 5.146 5.146 5.102 0.044 RESID 3 (C): C 174.118 174.118 173.901 0.217 RESID 3 (C): CA 51.967 51.967 57.850 -5.883 RESID 3 (C): H 9.023 9.023 9.289 -0.266 RESID 4 (N): N 119.446 119.446 120.438 -0.992 RESID 4 (N): HA 5.032 5.032 5.275 -0.243 RESID 4 (N): CA 54.360 54.360 53.432 0.928 RESID 4 (N): CB 39.627 39.627 40.365 -0.738 RESID 4 (N): H 9.225 9.225 8.517 0.708 RESID 5 (T): N 109.185 109.185 109.559 -0.374 RESID 5 (T): HA 4.934 4.934 4.878 0.057 RESID 5 (T): C 176.984 176.984 176.202 0.782 RESID 5 (T): CA 60.188 60.188 59.524 0.664 RESID 5 (T): CB 70.286 70.286 72.426 -2.140 RESID 5 (T): H 7.823 7.823 8.123 -0.300 RESID 6 (L): N 123.023 123.023 119.828 3.195 RESID 6 (L): HA 3.973 3.973 4.328 -0.355 RESID 6 (L): CA 57.624 57.624 57.748 -0.124 RESID 6 (L): CB 42.892 42.892 41.672 1.220 RESID 6 (L): H 8.958 8.958 8.928 0.030 RESID 7 (D): N 115.117 115.117 119.047 -3.930 RESID 7 (D): HA 4.534 4.534 4.541 -0.007 RESID 7 (D): C 176.415 176.415 177.177 -0.762 RESID 7 (D): CA 53.740 53.740 54.385 -0.645 RESID 7 (D): CB 40.155 40.155 40.704 -0.549 RESID 7 (D): H 8.258 8.258 7.801 0.457 RESID 8 (G): N 106.811 106.811 107.586 -0.775 RESID 8 (G): C 174.831 174.831 175.017 -0.186 RESID 8 (G): CA 45.409 45.409 45.083 0.326 RESID 8 (G): H 7.669 7.669 7.841 -0.172 RESID 9 (G): N 109.185 109.185 107.958 1.227 RESID 9 (G): C 173.522 173.522 173.321 0.201 RESID 9 (G): CA 44.078 44.078 44.320 -0.242 RESID 9 (G): H 7.501 7.501 8.018 -0.517 RESID 10 (T): N 109.837 109.837 111.896 -2.059 RESID 10 (T): HA 5.220 5.220 4.875 0.345 RESID 10 (T): CA 60.357 60.357 60.816 -0.460 RESID 10 (T): CB 72.680 72.680 71.083 1.597 RESID 10 (T): H 8.115 8.115 8.051 0.064 RESID 11 (E): N 121.356 121.356 123.428 -2.072 RESID 11 (E): HA 4.626 4.626 4.742 -0.116 RESID 11 (E): C 174.150 174.150 175.332 -1.182 RESID 11 (E): CA 54.669 54.669 54.852 -0.183 RESID 11 (E): CB 33.344 33.344 33.985 -0.641 RESID 11 (E): H 9.133 9.133 9.132 0.001 RESID 12 (E): N 125.546 125.546 121.458 4.088 RESID 12 (E): HA 4.466 4.466 4.582 -0.116 RESID 12 (E): C 176.388 176.388 175.789 0.599 RESID 12 (E): CA 55.607 55.607 55.626 -0.019 RESID 12 (E): CB 29.840 29.840 29.878 -0.038 RESID 12 (E): H 8.710 8.710 8.675 0.035 RESID 13 (C): N 125.853 125.853 125.401 0.452 RESID 13 (C): HA 4.917 4.917 4.910 0.007 RESID 13 (C): CA 52.626 52.626 58.805 -6.179 RESID 13 (C): CB 37.284 37.284 26.832 10.452 RESID 13 (C): H 8.840 8.840 8.434 0.406 RESID 14 (I): N 127.700 127.700 123.805 3.895 RESID 14 (I): HA 4.292 4.292 4.572 -0.280 RESID 14 (I): CA 60.386 60.386 58.860 1.526 RESID 14 (I): H 8.387 8.387 8.485 -0.098 RESID 15 (P): HA 4.429 4.429 4.432 -0.003 RESID 15 (P): CA 63.787 63.787 64.909 -1.122 RESID 15 (P): CB 32.406 32.406 31.635 0.771 RESID 16 (G): N 111.774 111.774 106.252 5.522 RESID 16 (G): CA 46.034 46.034 45.512 0.522 RESID 16 (G): H 8.752 8.752 8.520 0.232 RESID 17 (I): N 118.758 118.758 117.142 1.616 RESID 17 (I): HA 3.970 3.970 4.138 -0.168 RESID 17 (I): CA 62.088 62.088 61.498 0.590 RESID 17 (I): CB 39.291 39.291 39.516 -0.225 RESID 17 (I): H 7.527 7.527 7.282 0.245 RESID 18 (Y): HA 4.700 4.700 4.573 0.127 RESID 18 (Y): CA 57.373 57.373 57.413 -0.040 RESID 18 (Y): CB 39.765 39.765 36.385 3.380 RESID 19 (N): N 118.488 118.488 120.201 -1.713 RESID 19 (N): HA 4.748 4.748 4.818 -0.070 RESID 19 (N): C 174.728 174.728 175.224 -0.496 RESID 19 (N): CA 52.796 52.796 53.347 -0.551 RESID 19 (N): CB 39.389 39.389 41.303 -1.914 RESID 19 (N): H 8.512 8.512 8.752 -0.240 RESID 20 (V): N 114.324 114.324 114.357 -0.033 RESID 20 (V): HA 4.687 4.687 4.581 0.106 RESID 20 (V): C 173.641 173.641 173.879 -0.238 RESID 20 (V): CA 60.122 60.122 59.947 0.175 RESID 20 (V): CB 36.941 36.941 35.316 1.625 RESID 20 (V): H 8.064 8.064 7.926 0.138 RESID 21 (C): N 117.375 117.375 117.610 -0.235 RESID 21 (C): HA 5.531 5.531 4.852 0.679 RESID 21 (C): C 169.343 169.343 172.732 -3.389 RESID 21 (C): CA 52.500 52.500 58.037 -5.537 RESID 21 (C): CB 38.420 38.420 29.648 8.772 RESID 21 (C): H 9.308 9.308 8.274 1.034 RESID 22 (V): N 118.966 118.966 120.730 -1.764 RESID 22 (V): HA 5.479 5.479 4.436 1.043 RESID 22 (V): CA 60.604 60.604 60.884 -0.280 RESID 22 (V): CB 36.237 36.237 35.271 0.966 RESID 22 (V): H 9.168 9.168 8.041 1.127 RESID 23 (H): N 127.041 127.041 126.221 0.820 RESID 23 (H): HA 5.515 5.515 4.767 0.748 RESID 23 (H): CA 54.238 54.238 54.334 -0.096 RESID 23 (H): CB 34.402 34.402 31.921 2.481 RESID 23 (H): H 9.214 9.214 8.467 0.747 RESID 24 (Y): N 132.376 132.376 129.479 2.897 RESID 24 (Y): HA 4.623 4.623 4.430 0.193 RESID 24 (Y): CA 56.650 56.650 57.088 -0.438 RESID 24 (Y): CB 41.048 41.048 39.461 1.587 RESID 24 (Y): H 8.967 8.967 8.931 0.036 RESID 25 (K): HA 4.829 4.829 4.428 0.401 RESID 25 (K): C 173.479 173.479 174.993 -1.514 RESID 25 (K): CA 56.248 56.248 55.429 0.819 RESID 25 (K): CB 36.269 36.269 34.375 1.894 RESID 25 (K): H 8.028 8.028 8.189 -0.161 RESID 26 (S): N 125.633 125.633 120.760 4.873 RESID 26 (S): HA 4.959 4.959 4.721 0.238 RESID 26 (S): C 174.081 174.081 173.679 0.402 RESID 26 (S): CA 56.012 56.012 57.308 -1.296 RESID 26 (S): CB 66.581 66.581 66.121 0.460 RESID 26 (S): H 9.314 9.314 8.693 0.621 RESID 27 (E): N 118.790 118.790 121.151 -2.361 RESID 27 (E): HA 4.076 4.076 4.173 -0.097 RESID 27 (E): CA 59.149 59.149 57.837 1.312 RESID 27 (E): CB 29.512 29.512 29.726 -0.214 RESID 27 (E): H 8.848 8.848 8.621 0.227 RESID 28 (D): N 114.555 114.555 119.054 -4.499 RESID 28 (D): HA 4.818 4.818 4.675 0.143 RESID 28 (D): C 175.500 175.500 175.540 -0.040 RESID 28 (D): CA 54.565 54.565 55.035 -0.470 RESID 28 (D): CB 43.282 43.282 41.706 1.576 RESID 28 (D): H 8.145 8.145 8.222 -0.077 RESID 29 (E): N 119.483 119.483 117.953 1.530 RESID 29 (E): HA 4.785 4.785 4.593 0.192 RESID 29 (E): C 173.282 173.282 173.948 -0.666 RESID 29 (E): CA 55.671 55.671 55.508 0.163 RESID 29 (E): CB 33.870 33.870 32.554 1.316 RESID 29 (E): H 7.774 7.774 7.951 -0.177 RESID 30 (E): N 122.376 122.376 121.388 0.988 RESID 30 (E): HA 5.483 5.483 4.911 0.572 RESID 30 (E): C 174.486 174.486 174.701 -0.215 RESID 30 (E): CA 55.052 55.052 55.984 -0.932 RESID 30 (E): CB 32.853 32.853 32.211 0.642 RESID 30 (E): H 8.419 8.419 8.613 -0.194 RESID 31 (Y): N 119.914 119.914 121.973 -2.059 RESID 31 (Y): HA 4.990 4.990 4.991 -0.001 RESID 31 (Y): C 173.240 173.240 173.011 0.229 RESID 31 (Y): CA 57.358 57.358 56.420 0.938 RESID 31 (Y): CB 40.759 40.759 41.395 -0.636 RESID 31 (Y): H 9.089 9.089 8.727 0.362 RESID 32 (K): N 121.363 121.363 120.541 0.822 RESID 32 (K): HA 5.456 5.456 4.841 0.615 RESID 32 (K): CA 55.934 55.934 56.069 -0.135 RESID 32 (K): CB 37.342 37.342 35.856 1.486 RESID 32 (K): H 8.643 8.643 8.525 0.118 RESID 33 (S): N 113.477 113.477 117.962 -4.485 RESID 33 (S): HA 4.599 4.599 4.745 -0.146 RESID 33 (S): C 174.210 174.210 172.287 1.923 RESID 33 (S): CA 58.123 58.123 58.301 -0.178 RESID 33 (S): CB 66.263 66.263 65.412 0.851 RESID 33 (S): H 8.151 8.151 8.168 -0.016 RESID 34 (C): N 118.998 118.998 122.253 -3.255 RESID 34 (C): HA 5.294 5.294 4.585 0.709 RESID 34 (C): C 175.636 175.636 173.230 2.406 RESID 34 (C): CA 58.728 58.728 59.341 -0.613 RESID 34 (C): CB 45.514 45.514 30.207 15.307 RESID 34 (C): H 8.652 8.652 8.520 0.132 RESID 35 (G): N 112.013 112.013 108.439 3.574 RESID 35 (G): CA 45.922 45.922 46.025 -0.103 RESID 35 (G): H 9.451 9.451 8.452 0.999 RESID 36 (I): N 118.738 118.738 119.300 -0.562 RESID 36 (I): HA 4.851 4.851 4.766 0.085 RESID 36 (I): CA 59.877 59.877 58.928 0.949 RESID 36 (I): H 8.576 8.576 8.126 0.450 RESID 37 (Q): HA 3.947 3.947 3.904 0.043 RESID 37 (Q): CB 28.265 28.265 28.412 -0.147 RESID 38 (E): N 117.838 117.838 117.384 0.454 RESID 38 (E): HA 4.054 4.054 4.031 0.023 RESID 38 (E): C 177.610 177.610 177.257 0.353 RESID 38 (E): CA 59.831 59.831 59.038 0.794 RESID 38 (E): H 9.140 9.140 8.519 0.621 RESID 39 (E): N 117.727 117.727 116.311 1.416 RESID 39 (E): HA 4.362 4.362 4.280 0.082 RESID 39 (E): C 177.387 177.387 177.818 -0.431 RESID 39 (E): CA 57.157 57.157 57.998 -0.841 RESID 39 (E): CB 29.808 29.808 30.282 -0.473 RESID 39 (E): H 7.933 7.933 7.845 0.088 RESID 40 (C): N 117.847 117.847 119.832 -1.985 RESID 40 (C): HA 4.372 4.372 4.349 0.023 RESID 40 (C): C 174.430 174.430 176.834 -2.404 RESID 40 (C): CA 58.787 58.787 62.304 -3.517 RESID 40 (C): CB 44.304 44.304 27.224 17.080 RESID 40 (C): H 7.745 7.745 8.435 -0.690 RESID 41 (E): N 120.521 120.521 120.162 0.359 RESID 41 (E): HA 4.338 4.338 4.048 0.290 RESID 41 (E): CA 56.224 56.224 58.412 -2.188 RESID 41 (E): CB 31.100 31.100 29.336 1.764 RESID 41 (E): H 7.680 7.680 7.974 -0.294 RESID 42 (D): N 121.236 121.236 118.687 2.549 RESID 42 (D): HA 4.592 4.592 4.397 0.195 RESID 42 (D): CA 54.574 54.574 56.130 -1.556 RESID 42 (D): CB 41.194 41.194 40.853 0.341 RESID 42 (D): H 8.254 8.254 7.477 0.777 RESID 43 (A): N 124.610 124.610 122.336 2.274 RESID 43 (A): HA 4.480 4.480 4.274 0.206 RESID 43 (A): CA 51.986 51.986 52.363 -0.377 RESID 43 (A): CB 20.651 20.651 18.961 1.690 RESID 43 (A): H 8.104 8.104 7.356 0.748 RESID 44 (E): N 121.280 121.280 124.903 -3.623 RESID 44 (E): HA 4.227 4.227 4.290 -0.063 RESID 44 (E): CA 57.213 57.213 56.480 0.733 RESID 44 (E): H 8.565 8.565 8.448 0.117 RESID 45 (G): N 111.878 111.878 115.081 -3.203 RESID 45 (G): CA 45.797 45.797 44.774 1.023 RESID 45 (G): H 8.749 8.749 8.909 -0.160 RESID 46 (A): N 122.249 122.249 124.758 -2.509 RESID 46 (A): HA 4.556 4.556 4.464 0.092 RESID 46 (A): CA 51.249 51.249 52.145 -0.896 RESID 46 (A): CB 21.348 21.348 19.714 1.634 RESID 46 (A): H 7.818 7.818 8.051 -0.233 RESID 47 (T): N 116.571 116.571 115.359 1.212 RESID 47 (T): HA 4.305 4.305 4.502 -0.197 RESID 47 (T): CA 61.924 61.924 61.307 0.617 RESID 47 (T): H 8.387 8.387 8.171 0.216 RESID 48 (V): N 127.683 127.683 127.199 0.484 RESID 48 (V): HA 4.633 4.633 4.339 0.294 RESID 48 (V): CB 34.335 34.335 32.591 1.744 RESID 48 (V): H 8.695 8.695 8.413 0.282 RESID 49 (L): N 129.662 129.662 128.339 1.323 RESID 49 (L): HA 4.722 4.722 4.624 0.098 RESID 49 (L): CA 53.810 53.810 54.396 -0.586 RESID 49 (L): CB 44.590 44.590 44.103 0.487 RESID 49 (L): H 8.594 8.594 8.250 0.344 RESID 50 (C): N 123.551 123.551 123.618 -0.067 RESID 50 (C): HA 5.739 5.739 4.768 0.971 RESID 50 (C): CA 54.289 54.289 57.611 -3.322 RESID 50 (C): CB 46.424 46.424 28.447 17.977 RESID 50 (C): H 8.910 8.910 8.281 0.629 RESID 51 (C): N 119.604 119.604 125.952 -6.348 RESID 51 (C): HA 5.369 5.369 4.861 0.508 RESID 51 (C): CA 51.599 51.599 55.733 -4.134 RESID 51 (C): CB 45.504 45.504 27.765 17.739 RESID 51 (C): H 9.281 9.281 8.998 0.283 RESID 52 (P): HA 4.978 4.978 4.285 0.693 RESID 52 (P): C 175.082 175.082 176.691 -1.609 RESID 52 (P): CA 64.434 64.434 63.757 0.677 RESID 52 (P): CB 32.434 32.434 32.277 0.157 RESID 53 (E): N 121.348 121.348 119.076 2.272 RESID 53 (E): HA 4.551 4.551 4.455 0.096 RESID 53 (E): C 174.317 174.317 174.825 -0.508 RESID 53 (E): CA 55.705 55.705 55.409 0.296 RESID 53 (E): CB 32.075 32.075 31.427 0.648 RESID 53 (E): H 7.232 7.232 7.879 -0.647 RESID 54 (D): N 118.893 118.893 117.856 1.037 RESID 54 (D): HA 4.870 4.870 4.574 0.296 RESID 54 (D): C 177.950 177.950 176.278 1.672 RESID 54 (D): CA 55.550 55.550 53.254 2.296 RESID 54 (D): CB 41.587 41.587 41.548 0.039 RESID 54 (D): H 8.230 8.230 8.400 -0.170 RESID 55 (L): N 113.945 113.945 118.675 -4.730 RESID 55 (L): HA 3.690 3.690 3.837 -0.147 RESID 55 (L): C 176.734 176.734 176.553 0.181 RESID 55 (L): CA 55.646 55.646 55.351 0.295 RESID 55 (L): CB 37.694 37.694 39.508 -1.814 RESID 55 (L): H 9.462 9.462 8.734 0.728 RESID 56 (C): N 112.784 112.784 119.096 -6.312 RESID 56 (C): HA 4.514 4.514 4.437 0.077 RESID 56 (C): CA 56.921 56.921 58.047 -1.126 RESID 56 (C): CB 46.728 46.728 27.911 18.817 RESID 56 (C): H 7.647 7.647 9.044 -1.397 N HA C CA CB H RESID 3 (C): -1.264 0.044 0.217 -5.883 ----- -0.266 RESID 4 (N): -0.992 -0.243 ----- 0.928 -0.738 0.708 RESID 5 (T): -0.374 0.057 0.782 0.664 -2.140 -0.300 RESID 6 (L): 3.195 -0.355 ----- -0.124 1.220 0.030 RESID 7 (D): -3.930 -0.007 -0.762 -0.645 -0.549 0.457 RESID 8 (G): -0.775 ----- -0.186 0.326 ----- -0.172 RESID 9 (G): 1.227 ----- 0.201 -0.242 ----- -0.517 RESID 10 (T): -2.059 0.345 ----- -0.460 1.597 0.064 RESID 11 (E): -2.072 -0.116 -1.182 -0.183 -0.641 0.001 RESID 12 (E): 4.088 -0.116 0.599 -0.019 -0.038 0.035 RESID 13 (C): 0.452 0.007 ----- -6.179 10.452 0.406 RESID 14 (I): 3.895 -0.280 ----- 1.526 ----- -0.098 RESID 15 (P): ----- -0.003 ----- -1.122 0.771 ----- RESID 16 (G): 5.522 ----- ----- 0.522 ----- 0.232 RESID 17 (I): 1.616 -0.168 ----- 0.590 -0.225 0.245 RESID 18 (Y): ----- 0.127 ----- -0.040 3.380 ----- RESID 19 (N): -1.713 -0.070 -0.496 -0.551 -1.914 -0.240 RESID 20 (V): -0.033 0.106 -0.238 0.175 1.625 0.138 RESID 21 (C): -0.235 0.679 -3.389 -5.537 8.772 1.034 RESID 22 (V): -1.764 1.043 ----- -0.280 0.966 1.127 RESID 23 (H): 0.820 0.748 ----- -0.096 2.481 0.747 RESID 24 (Y): 2.897 0.193 ----- -0.438 1.587 0.036 RESID 25 (K): ----- 0.401 -1.514 0.819 1.894 -0.161 RESID 26 (S): 4.873 0.238 0.402 -1.296 0.460 0.621 RESID 27 (E): -2.361 -0.097 ----- 1.312 -0.214 0.227 RESID 28 (D): -4.499 0.143 -0.040 -0.470 1.576 -0.077 RESID 29 (E): 1.530 0.192 -0.666 0.163 1.316 -0.177 RESID 30 (E): 0.988 0.572 -0.215 -0.932 0.642 -0.194 RESID 31 (Y): -2.059 -0.001 0.229 0.938 -0.636 0.362 RESID 32 (K): 0.822 0.615 ----- -0.135 1.486 0.118 RESID 33 (S): -4.485 -0.146 1.923 -0.178 0.851 -0.016 RESID 34 (C): -3.255 0.709 2.406 -0.613 15.307 0.132 RESID 35 (G): 3.574 ----- ----- -0.103 ----- 0.999 RESID 36 (I): -0.562 0.085 ----- 0.949 ----- 0.450 RESID 37 (Q): ----- 0.043 ----- ----- -0.147 ----- RESID 38 (E): 0.454 0.023 0.353 0.794 ----- 0.621 RESID 39 (E): 1.416 0.082 -0.431 -0.841 -0.473 0.088 RESID 40 (C): -1.985 0.023 -2.404 -3.517 17.080 -0.690 RESID 41 (E): 0.359 0.290 ----- -2.188 1.764 -0.294 RESID 42 (D): 2.549 0.195 ----- -1.556 0.341 0.777 RESID 43 (A): 2.274 0.206 ----- -0.377 1.690 0.748 RESID 44 (E): -3.623 -0.063 ----- 0.733 ----- 0.117 RESID 45 (G): -3.203 ----- ----- 1.023 ----- -0.160 RESID 46 (A): -2.509 0.092 ----- -0.896 1.634 -0.233 RESID 47 (T): 1.212 -0.197 ----- 0.617 ----- 0.216 RESID 48 (V): 0.484 0.294 ----- ----- 1.744 0.282 RESID 49 (L): 1.323 0.098 ----- -0.586 0.487 0.344 RESID 50 (C): -0.067 0.971 ----- -3.322 17.977 0.629 RESID 51 (C): -6.348 0.508 ----- -4.134 17.739 0.283 RESID 52 (P): ----- 0.693 -1.609 0.677 0.157 ----- RESID 53 (E): 2.272 0.096 -0.508 0.296 0.648 -0.647 RESID 54 (D): 1.037 0.296 1.672 2.296 0.039 -0.170 RESID 55 (L): -4.730 -0.147 0.181 0.295 -1.814 0.728 RESID 56 (C): -6.312 0.077 ----- -1.126 18.817 -1.397 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 50 Average Difference: 0.134 +/- 2.898 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 60 Average Difference: -0.177 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.227 ppm Count: 26 Average Difference: 0.186 +/- 1.237 ppm DATA CS_STAT_INFO CA RMS: 1.836 ppm Count: 53 Average Difference: 0.559 +/- 1.766 ppm DATA CS_STAT_INFO CB RMS: 6.345 ppm Count: 44 Average Difference: -2.859 +/- 5.729 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 51 Average Difference: -0.138 +/- 0.474 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.085 5.578 RESID 2 (Q): HA 5.398 5.398 4.993 0.405 RESID 2 (Q): C 174.668 174.668 174.759 -0.091 RESID 2 (Q): CA 53.772 53.772 54.934 -1.161 RESID 2 (Q): CB 32.023 32.023 33.257 -1.234 RESID 2 (Q): H 8.383 8.383 8.516 -0.133 RESID 3 (C): N 118.829 118.829 120.125 -1.296 RESID 3 (C): HA 5.146 5.146 5.119 0.027 RESID 3 (C): C 174.118 174.118 174.158 -0.040 RESID 3 (C): CA 51.967 51.967 57.948 -5.981 RESID 3 (C): H 9.023 9.023 9.304 -0.281 RESID 4 (N): N 119.446 119.446 120.800 -1.354 RESID 4 (N): HA 5.032 5.032 4.896 0.136 RESID 4 (N): CA 54.360 54.360 54.078 0.282 RESID 4 (N): CB 39.627 39.627 39.919 -0.292 RESID 4 (N): H 9.225 9.225 8.852 0.373 RESID 5 (T): N 109.185 109.185 108.471 0.714 RESID 5 (T): HA 4.934 4.934 4.849 0.085 RESID 5 (T): C 176.984 176.984 176.361 0.623 RESID 5 (T): CA 60.188 60.188 59.422 0.766 RESID 5 (T): CB 70.286 70.286 72.478 -2.192 RESID 5 (T): H 7.823 7.823 8.137 -0.314 RESID 6 (L): N 123.023 123.023 118.959 4.064 RESID 6 (L): HA 3.973 3.973 4.315 -0.342 RESID 6 (L): CA 57.624 57.624 57.249 0.375 RESID 6 (L): CB 42.892 42.892 41.899 0.993 RESID 6 (L): H 8.958 8.958 8.756 0.202 RESID 7 (D): N 115.117 115.117 117.661 -2.544 RESID 7 (D): HA 4.534 4.534 4.559 -0.025 RESID 7 (D): C 176.415 176.415 177.037 -0.622 RESID 7 (D): CA 53.740 53.740 53.955 -0.214 RESID 7 (D): CB 40.155 40.155 40.476 -0.321 RESID 7 (D): H 8.258 8.258 7.790 0.468 RESID 8 (G): N 106.811 106.811 106.156 0.655 RESID 8 (G): C 174.831 174.831 174.937 -0.106 RESID 8 (G): CA 45.409 45.409 45.085 0.324 RESID 8 (G): H 7.669 7.669 7.784 -0.115 RESID 9 (G): N 109.185 109.185 108.799 0.386 RESID 9 (G): C 173.522 173.522 172.589 0.933 RESID 9 (G): CA 44.078 44.078 44.390 -0.312 RESID 9 (G): H 7.501 7.501 7.840 -0.339 RESID 10 (T): N 109.837 109.837 110.863 -1.026 RESID 10 (T): HA 5.220 5.220 4.733 0.487 RESID 10 (T): CA 60.357 60.357 60.662 -0.305 RESID 10 (T): CB 72.680 72.680 71.432 1.248 RESID 10 (T): H 8.115 8.115 7.994 0.121 RESID 11 (E): N 121.356 121.356 123.190 -1.834 RESID 11 (E): HA 4.626 4.626 4.752 -0.126 RESID 11 (E): C 174.150 174.150 175.298 -1.148 RESID 11 (E): CA 54.669 54.669 54.293 0.376 RESID 11 (E): CB 33.344 33.344 33.601 -0.257 RESID 11 (E): H 9.133 9.133 9.283 -0.150 RESID 12 (E): N 125.546 125.546 120.692 4.854 RESID 12 (E): HA 4.466 4.466 4.534 -0.068 RESID 12 (E): C 176.388 176.388 176.130 0.258 RESID 12 (E): CA 55.607 55.607 55.126 0.481 RESID 12 (E): CB 29.840 29.840 29.891 -0.051 RESID 12 (E): H 8.710 8.710 8.576 0.134 RESID 13 (C): N 125.853 125.853 125.384 0.469 RESID 13 (C): HA 4.917 4.917 4.807 0.110 RESID 13 (C): CA 52.626 52.626 58.893 -6.267 RESID 13 (C): CB 37.284 37.284 26.812 10.472 RESID 13 (C): H 8.840 8.840 8.556 0.284 RESID 14 (I): N 127.700 127.700 127.417 0.283 RESID 14 (I): HA 4.292 4.292 4.276 0.016 RESID 14 (I): CA 60.386 60.386 59.632 0.754 RESID 14 (I): H 8.387 8.387 8.756 -0.369 RESID 15 (P): HA 4.429 4.429 4.321 0.108 RESID 15 (P): CA 63.787 63.787 63.421 0.366 RESID 15 (P): CB 32.406 32.406 30.267 2.139 RESID 16 (G): N 111.774 111.774 111.118 0.656 RESID 16 (G): CA 46.034 46.034 45.484 0.550 RESID 16 (G): H 8.752 8.752 8.369 0.383 RESID 17 (I): N 118.758 118.758 121.197 -2.439 RESID 17 (I): HA 3.970 3.970 3.909 0.061 RESID 17 (I): CA 62.088 62.088 61.766 0.322 RESID 17 (I): CB 39.291 39.291 38.323 0.968 RESID 17 (I): H 7.527 7.527 7.397 0.130 RESID 18 (Y): HA 4.700 4.700 4.853 -0.153 RESID 18 (Y): CA 57.373 57.373 55.946 1.427 RESID 18 (Y): CB 39.765 39.765 38.296 1.469 RESID 19 (N): N 118.488 118.488 121.082 -2.594 RESID 19 (N): HA 4.748 4.748 4.953 -0.205 RESID 19 (N): C 174.728 174.728 174.876 -0.148 RESID 19 (N): CA 52.796 52.796 53.477 -0.681 RESID 19 (N): CB 39.389 39.389 41.194 -1.805 RESID 19 (N): H 8.512 8.512 9.176 -0.664 RESID 20 (V): N 114.324 114.324 115.818 -1.494 RESID 20 (V): HA 4.687 4.687 4.660 0.027 RESID 20 (V): C 173.641 173.641 173.952 -0.311 RESID 20 (V): CA 60.122 60.122 60.443 -0.321 RESID 20 (V): CB 36.941 36.941 34.791 2.150 RESID 20 (V): H 8.064 8.064 8.229 -0.165 RESID 21 (C): N 117.375 117.375 115.970 1.405 RESID 21 (C): HA 5.531 5.531 4.853 0.678 RESID 21 (C): C 169.343 169.343 172.743 -3.400 RESID 21 (C): CA 52.500 52.500 57.770 -5.270 RESID 21 (C): CB 38.420 38.420 29.493 8.927 RESID 21 (C): H 9.308 9.308 8.177 1.131 RESID 22 (V): N 118.966 118.966 121.055 -2.089 RESID 22 (V): HA 5.479 5.479 4.466 1.013 RESID 22 (V): CA 60.604 60.604 61.384 -0.780 RESID 22 (V): CB 36.237 36.237 35.272 0.965 RESID 22 (V): H 9.168 9.168 8.301 0.867 RESID 23 (H): N 127.041 127.041 126.215 0.826 RESID 23 (H): HA 5.515 5.515 4.770 0.745 RESID 23 (H): CA 54.238 54.238 54.652 -0.414 RESID 23 (H): CB 34.402 34.402 31.470 2.932 RESID 23 (H): H 9.214 9.214 8.562 0.652 RESID 24 (Y): N 132.376 132.376 129.591 2.785 RESID 24 (Y): HA 4.623 4.623 4.502 0.121 RESID 24 (Y): CA 56.650 56.650 57.137 -0.487 RESID 24 (Y): CB 41.048 41.048 39.552 1.496 RESID 24 (Y): H 8.967 8.967 8.749 0.218 RESID 25 (K): HA 4.829 4.829 4.416 0.413 RESID 25 (K): C 173.479 173.479 174.772 -1.293 RESID 25 (K): CA 56.248 56.248 55.193 1.055 RESID 25 (K): CB 36.269 36.269 34.457 1.812 RESID 25 (K): H 8.028 8.028 8.139 -0.111 RESID 26 (S): N 125.633 125.633 121.117 4.516 RESID 26 (S): HA 4.959 4.959 4.730 0.229 RESID 26 (S): C 174.081 174.081 173.916 0.165 RESID 26 (S): CA 56.012 56.012 57.302 -1.290 RESID 26 (S): CB 66.581 66.581 65.484 1.097 RESID 26 (S): H 9.314 9.314 8.508 0.806 RESID 27 (E): N 118.790 118.790 120.893 -2.103 RESID 27 (E): HA 4.076 4.076 4.170 -0.094 RESID 27 (E): CA 59.149 59.149 57.719 1.430 RESID 27 (E): CB 29.512 29.512 29.734 -0.222 RESID 27 (E): H 8.848 8.848 8.561 0.287 RESID 28 (D): N 114.555 114.555 119.084 -4.529 RESID 28 (D): HA 4.818 4.818 4.670 0.148 RESID 28 (D): C 175.500 175.500 175.566 -0.066 RESID 28 (D): CA 54.565 54.565 55.037 -0.472 RESID 28 (D): CB 43.282 43.282 41.715 1.567 RESID 28 (D): H 8.145 8.145 8.223 -0.078 RESID 29 (E): N 119.483 119.483 117.952 1.531 RESID 29 (E): HA 4.785 4.785 4.591 0.194 RESID 29 (E): C 173.282 173.282 173.946 -0.664 RESID 29 (E): CA 55.671 55.671 55.480 0.191 RESID 29 (E): CB 33.870 33.870 32.559 1.311 RESID 29 (E): H 7.774 7.774 7.936 -0.162 RESID 30 (E): N 122.376 122.376 120.626 1.750 RESID 30 (E): HA 5.483 5.483 4.905 0.578 RESID 30 (E): C 174.486 174.486 174.309 0.177 RESID 30 (E): CA 55.052 55.052 56.215 -1.163 RESID 30 (E): CB 32.853 32.853 32.473 0.380 RESID 30 (E): H 8.419 8.419 8.611 -0.192 RESID 31 (Y): N 119.914 119.914 121.158 -1.244 RESID 31 (Y): HA 4.990 4.990 5.004 -0.014 RESID 31 (Y): C 173.240 173.240 172.693 0.547 RESID 31 (Y): CA 57.358 57.358 56.447 0.911 RESID 31 (Y): CB 40.759 40.759 40.528 0.231 RESID 31 (Y): H 9.089 9.089 8.600 0.489 RESID 32 (K): N 121.363 121.363 120.471 0.892 RESID 32 (K): HA 5.456 5.456 4.851 0.605 RESID 32 (K): CA 55.934 55.934 56.111 -0.177 RESID 32 (K): CB 37.342 37.342 35.888 1.454 RESID 32 (K): H 8.643 8.643 8.507 0.136 RESID 33 (S): N 113.477 113.477 117.283 -3.806 RESID 33 (S): HA 4.599 4.599 4.752 -0.153 RESID 33 (S): C 174.210 174.210 172.578 1.632 RESID 33 (S): CA 58.123 58.123 58.033 0.090 RESID 33 (S): CB 66.263 66.263 65.425 0.838 RESID 33 (S): H 8.151 8.151 8.134 0.017 RESID 34 (C): N 118.998 118.998 122.326 -3.328 RESID 34 (C): HA 5.294 5.294 4.588 0.706 RESID 34 (C): C 175.636 175.636 173.291 2.345 RESID 34 (C): CA 58.728 58.728 59.336 -0.608 RESID 34 (C): CB 45.514 45.514 30.024 15.490 RESID 34 (C): H 8.652 8.652 8.677 -0.025 RESID 35 (G): N 112.013 112.013 108.408 3.605 RESID 35 (G): CA 45.922 45.922 45.914 0.008 RESID 35 (G): H 9.451 9.451 8.464 0.987 RESID 36 (I): N 118.738 118.738 120.461 -1.723 RESID 36 (I): HA 4.851 4.851 4.722 0.129 RESID 36 (I): CA 59.877 59.877 59.373 0.504 RESID 36 (I): H 8.576 8.576 8.013 0.563 RESID 37 (Q): HA 3.947 3.947 3.853 0.094 RESID 37 (Q): CB 28.265 28.265 28.029 0.236 RESID 38 (E): N 117.838 117.838 117.053 0.785 RESID 38 (E): HA 4.054 4.054 4.086 -0.032 RESID 38 (E): C 177.610 177.610 178.201 -0.591 RESID 38 (E): CA 59.831 59.831 59.379 0.452 RESID 38 (E): H 9.140 9.140 8.766 0.374 RESID 39 (E): N 117.727 117.727 118.592 -0.865 RESID 39 (E): HA 4.362 4.362 4.362 0.000 RESID 39 (E): C 177.387 177.387 179.197 -1.810 RESID 39 (E): CA 57.157 57.157 58.151 -0.994 RESID 39 (E): CB 29.808 29.808 30.143 -0.335 RESID 39 (E): H 7.933 7.933 8.007 -0.074 RESID 40 (C): N 117.847 117.847 120.555 -2.708 RESID 40 (C): HA 4.372 4.372 4.193 0.179 RESID 40 (C): C 174.430 174.430 176.887 -2.457 RESID 40 (C): CA 58.787 58.787 63.312 -4.525 RESID 40 (C): CB 44.304 44.304 25.971 18.333 RESID 40 (C): H 7.745 7.745 8.807 -1.062 RESID 41 (E): N 120.521 120.521 119.779 0.742 RESID 41 (E): HA 4.338 4.338 4.040 0.298 RESID 41 (E): CA 56.224 56.224 59.048 -2.824 RESID 41 (E): CB 31.100 31.100 29.168 1.932 RESID 41 (E): H 7.680 7.680 8.332 -0.652 RESID 42 (D): N 121.236 121.236 119.187 2.049 RESID 42 (D): HA 4.592 4.592 4.405 0.187 RESID 42 (D): CA 54.574 54.574 56.232 -1.658 RESID 42 (D): CB 41.194 41.194 40.936 0.258 RESID 42 (D): H 8.254 8.254 7.604 0.650 RESID 43 (A): N 124.610 124.610 122.467 2.143 RESID 43 (A): HA 4.480 4.480 4.325 0.155 RESID 43 (A): CA 51.986 51.986 52.022 -0.036 RESID 43 (A): CB 20.651 20.651 18.091 2.560 RESID 43 (A): H 8.104 8.104 7.404 0.700 RESID 44 (E): N 121.280 121.280 123.669 -2.389 RESID 44 (E): HA 4.227 4.227 4.153 0.074 RESID 44 (E): CA 57.213 57.213 57.735 -0.522 RESID 44 (E): H 8.565 8.565 7.977 0.588 RESID 45 (G): N 111.878 111.878 112.852 -0.974 RESID 45 (G): CA 45.797 45.797 44.687 1.110 RESID 45 (G): H 8.749 8.749 8.913 -0.164 RESID 46 (A): N 122.249 122.249 124.365 -2.116 RESID 46 (A): HA 4.556 4.556 4.752 -0.196 RESID 46 (A): CA 51.249 51.249 51.657 -0.408 RESID 46 (A): CB 21.348 21.348 20.523 0.825 RESID 46 (A): H 7.818 7.818 7.953 -0.135 RESID 47 (T): N 116.571 116.571 115.837 0.734 RESID 47 (T): HA 4.305 4.305 4.339 -0.034 RESID 47 (T): CA 61.924 61.924 61.558 0.366 RESID 47 (T): H 8.387 8.387 8.242 0.145 RESID 48 (V): N 127.683 127.683 126.847 0.836 RESID 48 (V): HA 4.633 4.633 4.234 0.399 RESID 48 (V): CB 34.335 34.335 32.026 2.309 RESID 48 (V): H 8.695 8.695 8.374 0.321 RESID 49 (L): N 129.662 129.662 127.975 1.687 RESID 49 (L): HA 4.722 4.722 4.629 0.093 RESID 49 (L): CA 53.810 53.810 54.267 -0.457 RESID 49 (L): CB 44.590 44.590 44.303 0.287 RESID 49 (L): H 8.594 8.594 8.327 0.267 RESID 50 (C): N 123.551 123.551 123.580 -0.029 RESID 50 (C): HA 5.739 5.739 4.771 0.968 RESID 50 (C): CA 54.289 54.289 57.565 -3.276 RESID 50 (C): CB 46.424 46.424 28.348 18.076 RESID 50 (C): H 8.910 8.910 8.283 0.627 RESID 51 (C): N 119.604 119.604 126.081 -6.477 RESID 51 (C): HA 5.369 5.369 4.860 0.509 RESID 51 (C): CA 51.599 51.599 55.714 -4.115 RESID 51 (C): CB 45.504 45.504 27.705 17.799 RESID 51 (C): H 9.281 9.281 8.981 0.300 RESID 52 (P): HA 4.978 4.978 4.310 0.668 RESID 52 (P): C 175.082 175.082 176.658 -1.576 RESID 52 (P): CA 64.434 64.434 63.716 0.718 RESID 52 (P): CB 32.434 32.434 32.039 0.395 RESID 53 (E): N 121.348 121.348 119.243 2.105 RESID 53 (E): HA 4.551 4.551 4.345 0.206 RESID 53 (E): C 174.317 174.317 174.680 -0.363 RESID 53 (E): CA 55.705 55.705 54.815 0.890 RESID 53 (E): CB 32.075 32.075 30.777 1.298 RESID 53 (E): H 7.232 7.232 7.838 -0.606 RESID 54 (D): N 118.893 118.893 117.497 1.396 RESID 54 (D): HA 4.870 4.870 4.618 0.252 RESID 54 (D): C 177.950 177.950 176.162 1.788 RESID 54 (D): CA 55.550 55.550 53.128 2.422 RESID 54 (D): CB 41.587 41.587 41.641 -0.054 RESID 54 (D): H 8.230 8.230 8.352 -0.122 RESID 55 (L): N 113.945 113.945 118.650 -4.705 RESID 55 (L): HA 3.690 3.690 3.809 -0.119 RESID 55 (L): C 176.734 176.734 176.647 0.087 RESID 55 (L): CA 55.646 55.646 55.354 0.292 RESID 55 (L): CB 37.694 37.694 39.382 -1.688 RESID 55 (L): H 9.462 9.462 8.797 0.665 RESID 56 (C): N 112.784 112.784 118.949 -6.165 RESID 56 (C): HA 4.514 4.514 4.425 0.089 RESID 56 (C): CA 56.921 56.921 57.964 -1.043 RESID 56 (C): CB 46.728 46.728 27.839 18.889 RESID 56 (C): H 7.647 7.647 9.042 -1.395 N HA C CA CB H RESID 3 (C): -1.296 0.027 -0.040 -5.981 ----- -0.281 RESID 4 (N): -1.354 0.136 ----- 0.282 -0.292 0.373 RESID 5 (T): 0.714 0.085 0.623 0.766 -2.192 -0.314 RESID 6 (L): 4.064 -0.342 ----- 0.375 0.993 0.202 RESID 7 (D): -2.544 -0.025 -0.622 -0.214 -0.321 0.468 RESID 8 (G): 0.655 ----- -0.106 0.324 ----- -0.115 RESID 9 (G): 0.386 ----- 0.933 -0.312 ----- -0.339 RESID 10 (T): -1.026 0.487 ----- -0.305 1.248 0.121 RESID 11 (E): -1.834 -0.126 -1.148 0.376 -0.257 -0.150 RESID 12 (E): 4.854 -0.068 0.258 0.481 -0.051 0.134 RESID 13 (C): 0.469 0.110 ----- -6.267 10.472 0.284 RESID 14 (I): 0.283 0.016 ----- 0.754 ----- -0.369 RESID 15 (P): ----- 0.108 ----- 0.366 2.139 ----- RESID 16 (G): 0.656 ----- ----- 0.550 ----- 0.383 RESID 17 (I): -2.439 0.061 ----- 0.322 0.968 0.130 RESID 18 (Y): ----- -0.153 ----- 1.427 1.469 ----- RESID 19 (N): -2.594 -0.205 -0.148 -0.681 -1.805 -0.664 RESID 20 (V): -1.494 0.027 -0.311 -0.321 2.150 -0.165 RESID 21 (C): 1.405 0.678 -3.400 -5.270 8.927 1.131 RESID 22 (V): -2.089 1.013 ----- -0.780 0.965 0.867 RESID 23 (H): 0.826 0.745 ----- -0.414 2.932 0.652 RESID 24 (Y): 2.785 0.121 ----- -0.487 1.496 0.218 RESID 25 (K): ----- 0.413 -1.293 1.055 1.812 -0.111 RESID 26 (S): 4.516 0.229 0.165 -1.290 1.097 0.806 RESID 27 (E): -2.103 -0.094 ----- 1.430 -0.222 0.287 RESID 28 (D): -4.529 0.148 -0.066 -0.472 1.567 -0.078 RESID 29 (E): 1.531 0.194 -0.664 0.191 1.311 -0.162 RESID 30 (E): 1.750 0.578 0.177 -1.163 0.380 -0.192 RESID 31 (Y): -1.244 -0.014 0.547 0.911 0.231 0.489 RESID 32 (K): 0.892 0.605 ----- -0.177 1.454 0.136 RESID 33 (S): -3.806 -0.153 1.632 0.090 0.838 0.017 RESID 34 (C): -3.328 0.706 2.345 -0.608 15.490 -0.025 RESID 35 (G): 3.605 ----- ----- 0.008 ----- 0.987 RESID 36 (I): -1.723 0.129 ----- 0.504 ----- 0.563 RESID 37 (Q): ----- 0.094 ----- ----- 0.236 ----- RESID 38 (E): 0.785 -0.032 -0.591 0.452 ----- 0.374 RESID 39 (E): -0.865 0.000 -1.810 -0.994 -0.335 -0.074 RESID 40 (C): -2.708 0.179 -2.457 -4.525 18.333 -1.062 RESID 41 (E): 0.742 0.298 ----- -2.824 1.932 -0.652 RESID 42 (D): 2.049 0.187 ----- -1.658 0.258 0.650 RESID 43 (A): 2.143 0.155 ----- -0.036 2.560 0.700 RESID 44 (E): -2.389 0.074 ----- -0.522 ----- 0.588 RESID 45 (G): -0.974 ----- ----- 1.110 ----- -0.164 RESID 46 (A): -2.116 -0.196 ----- -0.408 0.825 -0.135 RESID 47 (T): 0.734 -0.034 ----- 0.366 ----- 0.145 RESID 48 (V): 0.836 0.399 ----- ----- 2.309 0.321 RESID 49 (L): 1.687 0.093 ----- -0.457 0.287 0.267 RESID 50 (C): -0.029 0.968 ----- -3.276 18.076 0.627 RESID 51 (C): -6.477 0.509 ----- -4.115 17.799 0.300 RESID 52 (P): ----- 0.668 -1.576 0.718 0.395 ----- RESID 53 (E): 2.105 0.206 -0.363 0.890 1.298 -0.606 RESID 54 (D): 1.396 0.252 1.788 2.422 -0.054 -0.122 RESID 55 (L): -4.705 -0.119 0.087 0.292 -1.688 0.665 RESID 56 (C): -6.165 0.089 ----- -1.043 18.889 -1.395 DATA CS_STAT_INFO N RMS: 2.659 ppm Count: 50 Average Difference: 0.248 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 60 Average Difference: -0.191 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.253 ppm Count: 26 Average Difference: 0.236 +/- 1.255 ppm DATA CS_STAT_INFO CA RMS: 1.887 ppm Count: 53 Average Difference: 0.553 +/- 1.822 ppm DATA CS_STAT_INFO CB RMS: 6.458 ppm Count: 44 Average Difference: -3.016 +/- 5.777 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 51 Average Difference: -0.109 +/- 0.497 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.703 4.960 RESID 2 (Q): HA 5.398 5.398 5.143 0.255 RESID 2 (Q): C 174.668 174.668 174.872 -0.204 RESID 2 (Q): CA 53.772 53.772 54.843 -1.071 RESID 2 (Q): CB 32.023 32.023 33.180 -1.157 RESID 2 (Q): H 8.383 8.383 8.439 -0.056 RESID 3 (C): N 118.829 118.829 119.831 -1.002 RESID 3 (C): HA 5.146 5.146 5.138 0.008 RESID 3 (C): C 174.118 174.118 174.153 -0.035 RESID 3 (C): CA 51.967 51.967 57.899 -5.932 RESID 3 (C): H 9.023 9.023 9.272 -0.249 RESID 4 (N): N 119.446 119.446 120.417 -0.971 RESID 4 (N): HA 5.032 5.032 4.903 0.129 RESID 4 (N): CA 54.360 54.360 54.041 0.319 RESID 4 (N): CB 39.627 39.627 40.068 -0.441 RESID 4 (N): H 9.225 9.225 8.918 0.307 RESID 5 (T): N 109.185 109.185 109.247 -0.062 RESID 5 (T): HA 4.934 4.934 4.814 0.120 RESID 5 (T): C 176.984 176.984 175.905 1.079 RESID 5 (T): CA 60.188 60.188 59.556 0.632 RESID 5 (T): CB 70.286 70.286 72.708 -2.422 RESID 5 (T): H 7.823 7.823 8.174 -0.351 RESID 6 (L): N 123.023 123.023 119.759 3.264 RESID 6 (L): HA 3.973 3.973 4.307 -0.334 RESID 6 (L): CA 57.624 57.624 57.613 0.011 RESID 6 (L): CB 42.892 42.892 41.792 1.100 RESID 6 (L): H 8.958 8.958 8.656 0.302 RESID 7 (D): N 115.117 115.117 118.176 -3.059 RESID 7 (D): HA 4.534 4.534 4.555 -0.021 RESID 7 (D): C 176.415 176.415 177.016 -0.601 RESID 7 (D): CA 53.740 53.740 54.746 -1.006 RESID 7 (D): CB 40.155 40.155 40.714 -0.559 RESID 7 (D): H 8.258 8.258 7.997 0.261 RESID 8 (G): N 106.811 106.811 105.844 0.967 RESID 8 (G): C 174.831 174.831 174.947 -0.116 RESID 8 (G): CA 45.409 45.409 45.045 0.364 RESID 8 (G): H 7.669 7.669 7.762 -0.093 RESID 9 (G): N 109.185 109.185 109.145 0.040 RESID 9 (G): C 173.522 173.522 172.979 0.543 RESID 9 (G): CA 44.078 44.078 44.145 -0.067 RESID 9 (G): H 7.501 7.501 7.738 -0.237 RESID 10 (T): N 109.837 109.837 111.547 -1.710 RESID 10 (T): HA 5.220 5.220 4.741 0.479 RESID 10 (T): CA 60.357 60.357 60.507 -0.150 RESID 10 (T): CB 72.680 72.680 71.245 1.435 RESID 10 (T): H 8.115 8.115 8.001 0.114 RESID 11 (E): N 121.356 121.356 122.369 -1.013 RESID 11 (E): HA 4.626 4.626 4.747 -0.121 RESID 11 (E): C 174.150 174.150 175.389 -1.239 RESID 11 (E): CA 54.669 54.669 54.426 0.243 RESID 11 (E): CB 33.344 33.344 33.012 0.332 RESID 11 (E): H 9.133 9.133 9.211 -0.078 RESID 12 (E): N 125.546 125.546 121.294 4.252 RESID 12 (E): HA 4.466 4.466 4.469 -0.003 RESID 12 (E): C 176.388 176.388 175.846 0.542 RESID 12 (E): CA 55.607 55.607 55.371 0.236 RESID 12 (E): CB 29.840 29.840 29.421 0.419 RESID 12 (E): H 8.710 8.710 8.575 0.135 RESID 13 (C): N 125.853 125.853 124.831 1.022 RESID 13 (C): HA 4.917 4.917 4.827 0.090 RESID 13 (C): CA 52.626 52.626 59.357 -6.731 RESID 13 (C): CB 37.284 37.284 28.232 9.052 RESID 13 (C): H 8.840 8.840 8.471 0.369 RESID 14 (I): N 127.700 127.700 124.698 3.002 RESID 14 (I): HA 4.292 4.292 4.409 -0.117 RESID 14 (I): CA 60.386 60.386 58.884 1.502 RESID 14 (I): H 8.387 8.387 8.509 -0.122 RESID 15 (P): HA 4.429 4.429 4.466 -0.037 RESID 15 (P): CA 63.787 63.787 64.505 -0.718 RESID 15 (P): CB 32.406 32.406 31.891 0.515 RESID 16 (G): N 111.774 111.774 105.124 6.650 RESID 16 (G): CA 46.034 46.034 44.880 1.153 RESID 16 (G): H 8.752 8.752 8.323 0.429 RESID 17 (I): N 118.758 118.758 118.333 0.425 RESID 17 (I): HA 3.970 3.970 4.153 -0.183 RESID 17 (I): CA 62.088 62.088 61.555 0.533 RESID 17 (I): CB 39.291 39.291 40.320 -1.029 RESID 17 (I): H 7.527 7.527 7.274 0.253 RESID 18 (Y): HA 4.700 4.700 4.805 -0.105 RESID 18 (Y): CA 57.373 57.373 56.241 1.132 RESID 18 (Y): CB 39.765 39.765 37.891 1.874 RESID 19 (N): N 118.488 118.488 120.902 -2.414 RESID 19 (N): HA 4.748 4.748 4.834 -0.086 RESID 19 (N): C 174.728 174.728 174.949 -0.221 RESID 19 (N): CA 52.796 52.796 53.411 -0.615 RESID 19 (N): CB 39.389 39.389 41.094 -1.705 RESID 19 (N): H 8.512 8.512 8.925 -0.413 RESID 20 (V): N 114.324 114.324 114.396 -0.072 RESID 20 (V): HA 4.687 4.687 4.585 0.102 RESID 20 (V): C 173.641 173.641 173.855 -0.214 RESID 20 (V): CA 60.122 60.122 60.011 0.111 RESID 20 (V): CB 36.941 36.941 35.281 1.661 RESID 20 (V): H 8.064 8.064 7.905 0.159 RESID 21 (C): N 117.375 117.375 117.351 0.024 RESID 21 (C): HA 5.531 5.531 4.849 0.682 RESID 21 (C): C 169.343 169.343 172.787 -3.444 RESID 21 (C): CA 52.500 52.500 57.920 -5.420 RESID 21 (C): CB 38.420 38.420 29.549 8.871 RESID 21 (C): H 9.308 9.308 8.243 1.065 RESID 22 (V): N 118.966 118.966 120.790 -1.824 RESID 22 (V): HA 5.479 5.479 4.425 1.054 RESID 22 (V): CA 60.604 60.604 61.124 -0.520 RESID 22 (V): CB 36.237 36.237 34.969 1.268 RESID 22 (V): H 9.168 9.168 7.967 1.201 RESID 23 (H): N 127.041 127.041 125.930 1.111 RESID 23 (H): HA 5.515 5.515 4.775 0.740 RESID 23 (H): CA 54.238 54.238 54.394 -0.156 RESID 23 (H): CB 34.402 34.402 31.732 2.670 RESID 23 (H): H 9.214 9.214 8.540 0.674 RESID 24 (Y): N 132.376 132.376 129.891 2.485 RESID 24 (Y): HA 4.623 4.623 4.503 0.120 RESID 24 (Y): CA 56.650 56.650 57.156 -0.506 RESID 24 (Y): CB 41.048 41.048 39.469 1.579 RESID 24 (Y): H 8.967 8.967 8.919 0.048 RESID 25 (K): HA 4.829 4.829 4.470 0.359 RESID 25 (K): C 173.479 173.479 174.858 -1.379 RESID 25 (K): CA 56.248 56.248 55.300 0.948 RESID 25 (K): CB 36.269 36.269 33.777 2.492 RESID 25 (K): H 8.028 8.028 8.084 -0.056 RESID 26 (S): N 125.633 125.633 121.372 4.261 RESID 26 (S): HA 4.959 4.959 4.771 0.188 RESID 26 (S): C 174.081 174.081 173.598 0.483 RESID 26 (S): CA 56.012 56.012 57.135 -1.123 RESID 26 (S): CB 66.581 66.581 65.568 1.013 RESID 26 (S): H 9.314 9.314 8.374 0.940 RESID 27 (E): N 118.790 118.790 120.735 -1.945 RESID 27 (E): HA 4.076 4.076 4.096 -0.020 RESID 27 (E): CA 59.149 59.149 57.875 1.274 RESID 27 (E): CB 29.512 29.512 29.732 -0.220 RESID 27 (E): H 8.848 8.848 8.565 0.283 RESID 28 (D): N 114.555 114.555 120.026 -5.471 RESID 28 (D): HA 4.818 4.818 4.693 0.125 RESID 28 (D): C 175.500 175.500 175.617 -0.117 RESID 28 (D): CA 54.565 54.565 54.967 -0.402 RESID 28 (D): CB 43.282 43.282 41.580 1.702 RESID 28 (D): H 8.145 8.145 8.339 -0.194 RESID 29 (E): N 119.483 119.483 117.839 1.644 RESID 29 (E): HA 4.785 4.785 4.596 0.189 RESID 29 (E): C 173.282 173.282 173.961 -0.679 RESID 29 (E): CA 55.671 55.671 55.486 0.185 RESID 29 (E): CB 33.870 33.870 32.569 1.301 RESID 29 (E): H 7.774 7.774 7.960 -0.186 RESID 30 (E): N 122.376 122.376 120.771 1.605 RESID 30 (E): HA 5.483 5.483 4.945 0.538 RESID 30 (E): C 174.486 174.486 174.837 -0.351 RESID 30 (E): CA 55.052 55.052 56.220 -1.168 RESID 30 (E): CB 32.853 32.853 32.494 0.359 RESID 30 (E): H 8.419 8.419 8.648 -0.229 RESID 31 (Y): N 119.914 119.914 121.227 -1.313 RESID 31 (Y): HA 4.990 4.990 4.946 0.044 RESID 31 (Y): C 173.240 173.240 172.733 0.507 RESID 31 (Y): CA 57.358 57.358 56.707 0.651 RESID 31 (Y): CB 40.759 40.759 40.392 0.367 RESID 31 (Y): H 9.089 9.089 8.771 0.318 RESID 32 (K): N 121.363 121.363 119.857 1.506 RESID 32 (K): HA 5.456 5.456 4.850 0.606 RESID 32 (K): CA 55.934 55.934 56.143 -0.209 RESID 32 (K): CB 37.342 37.342 35.619 1.723 RESID 32 (K): H 8.643 8.643 8.543 0.100 RESID 33 (S): N 113.477 113.477 117.364 -3.887 RESID 33 (S): HA 4.599 4.599 4.749 -0.150 RESID 33 (S): C 174.210 174.210 172.706 1.504 RESID 33 (S): CA 58.123 58.123 58.404 -0.281 RESID 33 (S): CB 66.263 66.263 65.539 0.724 RESID 33 (S): H 8.151 8.151 8.111 0.040 RESID 34 (C): N 118.998 118.998 122.271 -3.273 RESID 34 (C): HA 5.294 5.294 4.577 0.717 RESID 34 (C): C 175.636 175.636 173.168 2.468 RESID 34 (C): CA 58.728 58.728 59.316 -0.588 RESID 34 (C): CB 45.514 45.514 30.083 15.431 RESID 34 (C): H 8.652 8.652 8.651 0.001 RESID 35 (G): N 112.013 112.013 108.426 3.587 RESID 35 (G): CA 45.922 45.922 46.231 -0.309 RESID 35 (G): H 9.451 9.451 8.526 0.925 RESID 36 (I): N 118.738 118.738 119.937 -1.199 RESID 36 (I): HA 4.851 4.851 4.700 0.151 RESID 36 (I): CA 59.877 59.877 59.402 0.475 RESID 36 (I): H 8.576 8.576 7.576 1.000 RESID 37 (Q): HA 3.947 3.947 3.871 0.076 RESID 37 (Q): CB 28.265 28.265 28.278 -0.013 RESID 38 (E): N 117.838 117.838 117.720 0.118 RESID 38 (E): HA 4.054 4.054 4.043 0.011 RESID 38 (E): C 177.610 177.610 177.691 -0.081 RESID 38 (E): CA 59.831 59.831 59.294 0.537 RESID 38 (E): H 9.140 9.140 8.632 0.508 RESID 39 (E): N 117.727 117.727 118.314 -0.587 RESID 39 (E): HA 4.362 4.362 4.274 0.088 RESID 39 (E): C 177.387 177.387 179.155 -1.768 RESID 39 (E): CA 57.157 57.157 58.775 -1.617 RESID 39 (E): CB 29.808 29.808 30.248 -0.440 RESID 39 (E): H 7.933 7.933 7.856 0.077 RESID 40 (C): N 117.847 117.847 120.196 -2.349 RESID 40 (C): HA 4.372 4.372 4.190 0.182 RESID 40 (C): C 174.430 174.430 176.761 -2.331 RESID 40 (C): CA 58.787 58.787 63.277 -4.490 RESID 40 (C): CB 44.304 44.304 25.855 18.449 RESID 40 (C): H 7.745 7.745 8.872 -1.127 RESID 41 (E): N 120.521 120.521 120.492 0.029 RESID 41 (E): HA 4.338 4.338 3.990 0.348 RESID 41 (E): CA 56.224 56.224 59.019 -2.795 RESID 41 (E): CB 31.100 31.100 28.971 2.129 RESID 41 (E): H 7.680 7.680 8.268 -0.588 RESID 42 (D): N 121.236 121.236 119.577 1.659 RESID 42 (D): HA 4.592 4.592 4.387 0.205 RESID 42 (D): CA 54.574 54.574 56.041 -1.467 RESID 42 (D): CB 41.194 41.194 40.925 0.269 RESID 42 (D): H 8.254 8.254 7.643 0.611 RESID 43 (A): N 124.610 124.610 122.743 1.867 RESID 43 (A): HA 4.480 4.480 4.292 0.188 RESID 43 (A): CA 51.986 51.986 51.943 0.043 RESID 43 (A): CB 20.651 20.651 18.132 2.519 RESID 43 (A): H 8.104 8.104 7.479 0.625 RESID 44 (E): N 121.280 121.280 124.694 -3.414 RESID 44 (E): HA 4.227 4.227 4.181 0.046 RESID 44 (E): CA 57.213 57.213 57.451 -0.238 RESID 44 (E): H 8.565 8.565 7.911 0.654 RESID 45 (G): N 111.878 111.878 112.755 -0.877 RESID 45 (G): CA 45.797 45.797 44.737 1.060 RESID 45 (G): H 8.749 8.749 8.846 -0.097 RESID 46 (A): N 122.249 122.249 124.896 -2.647 RESID 46 (A): HA 4.556 4.556 4.695 -0.139 RESID 46 (A): CA 51.249 51.249 51.488 -0.239 RESID 46 (A): CB 21.348 21.348 20.625 0.723 RESID 46 (A): H 7.818 7.818 7.625 0.193 RESID 47 (T): N 116.571 116.571 117.424 -0.853 RESID 47 (T): HA 4.305 4.305 4.413 -0.108 RESID 47 (T): CA 61.924 61.924 62.169 -0.244 RESID 47 (T): H 8.387 8.387 8.250 0.137 RESID 48 (V): N 127.683 127.683 124.847 2.836 RESID 48 (V): HA 4.633 4.633 4.241 0.392 RESID 48 (V): CB 34.335 34.335 32.197 2.138 RESID 48 (V): H 8.695 8.695 8.378 0.317 RESID 49 (L): N 129.662 129.662 128.394 1.268 RESID 49 (L): HA 4.722 4.722 4.662 0.060 RESID 49 (L): CA 53.810 53.810 54.451 -0.641 RESID 49 (L): CB 44.590 44.590 44.265 0.325 RESID 49 (L): H 8.594 8.594 8.267 0.327 RESID 50 (C): N 123.551 123.551 123.428 0.123 RESID 50 (C): HA 5.739 5.739 4.776 0.963 RESID 50 (C): CA 54.289 54.289 57.579 -3.290 RESID 50 (C): CB 46.424 46.424 28.466 17.958 RESID 50 (C): H 8.910 8.910 8.270 0.640 RESID 51 (C): N 119.604 119.604 125.923 -6.319 RESID 51 (C): HA 5.369 5.369 4.862 0.507 RESID 51 (C): CA 51.599 51.599 55.716 -4.117 RESID 51 (C): CB 45.504 45.504 27.719 17.785 RESID 51 (C): H 9.281 9.281 9.008 0.273 RESID 52 (P): HA 4.978 4.978 4.291 0.687 RESID 52 (P): C 175.082 175.082 176.568 -1.486 RESID 52 (P): CA 64.434 64.434 63.746 0.688 RESID 52 (P): CB 32.434 32.434 32.095 0.339 RESID 53 (E): N 121.348 121.348 118.734 2.614 RESID 53 (E): HA 4.551 4.551 4.442 0.109 RESID 53 (E): C 174.317 174.317 175.453 -1.136 RESID 53 (E): CA 55.705 55.705 55.220 0.485 RESID 53 (E): CB 32.075 32.075 31.248 0.827 RESID 53 (E): H 7.232 7.232 7.878 -0.646 RESID 54 (D): N 118.893 118.893 118.282 0.611 RESID 54 (D): HA 4.870 4.870 4.547 0.323 RESID 54 (D): C 177.950 177.950 176.408 1.542 RESID 54 (D): CA 55.550 55.550 53.312 2.238 RESID 54 (D): CB 41.587 41.587 42.192 -0.605 RESID 54 (D): H 8.230 8.230 8.333 -0.103 RESID 55 (L): N 113.945 113.945 118.898 -4.953 RESID 55 (L): HA 3.690 3.690 3.845 -0.155 RESID 55 (L): C 176.734 176.734 176.548 0.186 RESID 55 (L): CA 55.646 55.646 55.343 0.303 RESID 55 (L): CB 37.694 37.694 39.025 -1.331 RESID 55 (L): H 9.462 9.462 8.890 0.572 RESID 56 (C): N 112.784 112.784 119.049 -6.265 RESID 56 (C): HA 4.514 4.514 4.448 0.066 RESID 56 (C): CA 56.921 56.921 58.154 -1.233 RESID 56 (C): CB 46.728 46.728 27.778 18.950 RESID 56 (C): H 7.647 7.647 9.058 -1.411 N HA C CA CB H RESID 3 (C): -1.002 0.008 -0.035 -5.932 ----- -0.249 RESID 4 (N): -0.971 0.129 ----- 0.319 -0.441 0.307 RESID 5 (T): -0.062 0.120 1.079 0.632 -2.422 -0.351 RESID 6 (L): 3.264 -0.334 ----- 0.011 1.100 0.302 RESID 7 (D): -3.059 -0.021 -0.601 -1.006 -0.559 0.261 RESID 8 (G): 0.967 ----- -0.116 0.364 ----- -0.093 RESID 9 (G): 0.040 ----- 0.543 -0.067 ----- -0.237 RESID 10 (T): -1.710 0.479 ----- -0.150 1.435 0.114 RESID 11 (E): -1.013 -0.121 -1.239 0.243 0.332 -0.078 RESID 12 (E): 4.252 -0.003 0.542 0.236 0.419 0.135 RESID 13 (C): 1.022 0.090 ----- -6.731 9.052 0.369 RESID 14 (I): 3.002 -0.117 ----- 1.502 ----- -0.122 RESID 15 (P): ----- -0.037 ----- -0.718 0.515 ----- RESID 16 (G): 6.650 ----- ----- 1.153 ----- 0.429 RESID 17 (I): 0.425 -0.183 ----- 0.533 -1.029 0.253 RESID 18 (Y): ----- -0.105 ----- 1.132 1.874 ----- RESID 19 (N): -2.414 -0.086 -0.221 -0.615 -1.705 -0.413 RESID 20 (V): -0.072 0.102 -0.214 0.111 1.661 0.159 RESID 21 (C): 0.024 0.682 -3.444 -5.420 8.871 1.065 RESID 22 (V): -1.824 1.054 ----- -0.520 1.268 1.201 RESID 23 (H): 1.111 0.740 ----- -0.156 2.670 0.674 RESID 24 (Y): 2.485 0.120 ----- -0.506 1.579 0.048 RESID 25 (K): ----- 0.359 -1.379 0.948 2.492 -0.056 RESID 26 (S): 4.261 0.188 0.483 -1.123 1.013 0.940 RESID 27 (E): -1.945 -0.020 ----- 1.274 -0.220 0.283 RESID 28 (D): -5.471 0.125 -0.117 -0.402 1.702 -0.194 RESID 29 (E): 1.644 0.189 -0.679 0.185 1.301 -0.186 RESID 30 (E): 1.605 0.538 -0.351 -1.168 0.359 -0.229 RESID 31 (Y): -1.313 0.044 0.507 0.651 0.367 0.318 RESID 32 (K): 1.506 0.606 ----- -0.209 1.723 0.100 RESID 33 (S): -3.887 -0.150 1.504 -0.281 0.724 0.040 RESID 34 (C): -3.273 0.717 2.468 -0.588 15.431 0.001 RESID 35 (G): 3.587 ----- ----- -0.309 ----- 0.925 RESID 36 (I): -1.199 0.151 ----- 0.475 ----- 1.000 RESID 37 (Q): ----- 0.076 ----- ----- -0.013 ----- RESID 38 (E): 0.118 0.011 -0.081 0.537 ----- 0.508 RESID 39 (E): -0.587 0.088 -1.768 -1.617 -0.440 0.077 RESID 40 (C): -2.349 0.182 -2.331 -4.490 18.449 -1.127 RESID 41 (E): 0.029 0.348 ----- -2.795 2.129 -0.588 RESID 42 (D): 1.659 0.205 ----- -1.467 0.269 0.611 RESID 43 (A): 1.867 0.188 ----- 0.043 2.519 0.625 RESID 44 (E): -3.414 0.046 ----- -0.238 ----- 0.654 RESID 45 (G): -0.877 ----- ----- 1.060 ----- -0.097 RESID 46 (A): -2.647 -0.139 ----- -0.239 0.723 0.193 RESID 47 (T): -0.853 -0.108 ----- -0.244 ----- 0.137 RESID 48 (V): 2.836 0.392 ----- ----- 2.138 0.317 RESID 49 (L): 1.268 0.060 ----- -0.641 0.325 0.327 RESID 50 (C): 0.123 0.963 ----- -3.290 17.958 0.640 RESID 51 (C): -6.319 0.507 ----- -4.117 17.785 0.273 RESID 52 (P): ----- 0.687 -1.486 0.688 0.339 ----- RESID 53 (E): 2.614 0.109 -1.136 0.485 0.827 -0.646 RESID 54 (D): 0.611 0.323 1.542 2.238 -0.605 -0.103 RESID 55 (L): -4.953 -0.155 0.186 0.303 -1.331 0.572 RESID 56 (C): -6.265 0.066 ----- -1.233 18.950 -1.411 DATA CS_STAT_INFO N RMS: 2.810 ppm Count: 50 Average Difference: 0.111 +/- 2.836 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 60 Average Difference: -0.180 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.263 ppm Count: 26 Average Difference: 0.252 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.922 ppm Count: 53 Average Difference: 0.608 +/- 1.841 ppm DATA CS_STAT_INFO CB RMS: 6.405 ppm Count: 44 Average Difference: -2.918 +/- 5.768 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 51 Average Difference: -0.150 +/- 0.503 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 118.624 7.039 RESID 2 (Q): HA 5.398 5.398 5.085 0.314 RESID 2 (Q): C 174.668 174.668 174.795 -0.127 RESID 2 (Q): CA 53.772 53.772 54.942 -1.170 RESID 2 (Q): CB 32.023 32.023 33.123 -1.100 RESID 2 (Q): H 8.383 8.383 8.364 0.019 RESID 3 (C): N 118.829 118.829 119.828 -0.999 RESID 3 (C): HA 5.146 5.146 5.118 0.028 RESID 3 (C): C 174.118 174.118 174.113 0.005 RESID 3 (C): CA 51.967 51.967 57.831 -5.864 RESID 3 (C): H 9.023 9.023 9.279 -0.256 RESID 4 (N): N 119.446 119.446 121.274 -1.828 RESID 4 (N): HA 5.032 5.032 4.900 0.132 RESID 4 (N): CA 54.360 54.360 54.072 0.288 RESID 4 (N): CB 39.627 39.627 39.945 -0.318 RESID 4 (N): H 9.225 9.225 8.684 0.541 RESID 5 (T): N 109.185 109.185 108.955 0.230 RESID 5 (T): HA 4.934 4.934 4.841 0.093 RESID 5 (T): C 176.984 176.984 176.041 0.943 RESID 5 (T): CA 60.188 60.188 59.454 0.734 RESID 5 (T): CB 70.286 70.286 72.785 -2.499 RESID 5 (T): H 7.823 7.823 8.148 -0.325 RESID 6 (L): N 123.023 123.023 119.041 3.982 RESID 6 (L): HA 3.973 3.973 4.280 -0.307 RESID 6 (L): CA 57.624 57.624 57.398 0.226 RESID 6 (L): CB 42.892 42.892 41.806 1.086 RESID 6 (L): H 8.958 8.958 8.772 0.186 RESID 7 (D): N 115.117 115.117 117.711 -2.594 RESID 7 (D): HA 4.534 4.534 4.504 0.030 RESID 7 (D): C 176.415 176.415 177.112 -0.697 RESID 7 (D): CA 53.740 53.740 54.332 -0.592 RESID 7 (D): CB 40.155 40.155 40.447 -0.292 RESID 7 (D): H 8.258 8.258 7.868 0.390 RESID 8 (G): N 106.811 106.811 107.346 -0.535 RESID 8 (G): C 174.831 174.831 174.722 0.109 RESID 8 (G): CA 45.409 45.409 45.289 0.120 RESID 8 (G): H 7.669 7.669 7.869 -0.200 RESID 9 (G): N 109.185 109.185 107.935 1.250 RESID 9 (G): C 173.522 173.522 172.522 1.000 RESID 9 (G): CA 44.078 44.078 43.864 0.214 RESID 9 (G): H 7.501 7.501 7.622 -0.121 RESID 10 (T): N 109.837 109.837 111.355 -1.518 RESID 10 (T): HA 5.220 5.220 4.759 0.461 RESID 10 (T): CA 60.357 60.357 60.675 -0.318 RESID 10 (T): CB 72.680 72.680 70.894 1.786 RESID 10 (T): H 8.115 8.115 8.009 0.106 RESID 11 (E): N 121.356 121.356 122.303 -0.947 RESID 11 (E): HA 4.626 4.626 4.777 -0.151 RESID 11 (E): C 174.150 174.150 175.320 -1.170 RESID 11 (E): CA 54.669 54.669 54.288 0.381 RESID 11 (E): CB 33.344 33.344 33.228 0.116 RESID 11 (E): H 9.133 9.133 9.094 0.039 RESID 12 (E): N 125.546 125.546 121.055 4.491 RESID 12 (E): HA 4.466 4.466 4.644 -0.178 RESID 12 (E): C 176.388 176.388 176.040 0.348 RESID 12 (E): CA 55.607 55.607 55.159 0.448 RESID 12 (E): CB 29.840 29.840 29.870 -0.030 RESID 12 (E): H 8.710 8.710 8.569 0.141 RESID 13 (C): N 125.853 125.853 125.360 0.493 RESID 13 (C): HA 4.917 4.917 4.811 0.106 RESID 13 (C): CA 52.626 52.626 58.939 -6.313 RESID 13 (C): CB 37.284 37.284 27.325 9.959 RESID 13 (C): H 8.840 8.840 8.544 0.296 RESID 14 (I): N 127.700 127.700 126.625 1.075 RESID 14 (I): HA 4.292 4.292 4.282 0.010 RESID 14 (I): CA 60.386 60.386 59.636 0.750 RESID 14 (I): H 8.387 8.387 8.741 -0.354 RESID 15 (P): HA 4.429 4.429 4.329 0.100 RESID 15 (P): CA 63.787 63.787 63.420 0.367 RESID 15 (P): CB 32.406 32.406 30.249 2.157 RESID 16 (G): N 111.774 111.774 111.133 0.641 RESID 16 (G): CA 46.034 46.034 45.392 0.642 RESID 16 (G): H 8.752 8.752 8.367 0.385 RESID 17 (I): N 118.758 118.758 121.171 -2.413 RESID 17 (I): HA 3.970 3.970 3.846 0.124 RESID 17 (I): CA 62.088 62.088 62.509 -0.421 RESID 17 (I): CB 39.291 39.291 38.260 1.031 RESID 17 (I): H 7.527 7.527 7.355 0.172 RESID 18 (Y): HA 4.700 4.700 4.888 -0.188 RESID 18 (Y): CA 57.373 57.373 56.304 1.069 RESID 18 (Y): CB 39.765 39.765 39.068 0.697 RESID 19 (N): N 118.488 118.488 121.704 -3.216 RESID 19 (N): HA 4.748 4.748 4.869 -0.121 RESID 19 (N): C 174.728 174.728 174.874 -0.146 RESID 19 (N): CA 52.796 52.796 53.492 -0.695 RESID 19 (N): CB 39.389 39.389 41.117 -1.728 RESID 19 (N): H 8.512 8.512 9.032 -0.520 RESID 20 (V): N 114.324 114.324 114.463 -0.139 RESID 20 (V): HA 4.687 4.687 4.588 0.099 RESID 20 (V): C 173.641 173.641 173.892 -0.251 RESID 20 (V): CA 60.122 60.122 60.040 0.082 RESID 20 (V): CB 36.941 36.941 35.245 1.696 RESID 20 (V): H 8.064 8.064 7.906 0.158 RESID 21 (C): N 117.375 117.375 116.956 0.419 RESID 21 (C): HA 5.531 5.531 4.851 0.680 RESID 21 (C): C 169.343 169.343 172.706 -3.363 RESID 21 (C): CA 52.500 52.500 57.546 -5.046 RESID 21 (C): CB 38.420 38.420 29.586 8.834 RESID 21 (C): H 9.308 9.308 8.225 1.083 RESID 22 (V): N 118.966 118.966 120.428 -1.462 RESID 22 (V): HA 5.479 5.479 4.502 0.977 RESID 22 (V): CA 60.604 60.604 61.284 -0.680 RESID 22 (V): CB 36.237 36.237 35.690 0.547 RESID 22 (V): H 9.168 9.168 8.329 0.839 RESID 23 (H): N 127.041 127.041 126.261 0.780 RESID 23 (H): HA 5.515 5.515 4.770 0.745 RESID 23 (H): CA 54.238 54.238 54.376 -0.138 RESID 23 (H): CB 34.402 34.402 31.774 2.628 RESID 23 (H): H 9.214 9.214 8.474 0.740 RESID 24 (Y): N 132.376 132.376 129.481 2.895 RESID 24 (Y): HA 4.623 4.623 4.444 0.179 RESID 24 (Y): CA 56.650 56.650 57.059 -0.409 RESID 24 (Y): CB 41.048 41.048 39.513 1.535 RESID 24 (Y): H 8.967 8.967 8.811 0.156 RESID 25 (K): HA 4.829 4.829 4.409 0.420 RESID 25 (K): C 173.479 173.479 174.700 -1.221 RESID 25 (K): CA 56.248 56.248 55.230 1.018 RESID 25 (K): CB 36.269 36.269 34.296 1.973 RESID 25 (K): H 8.028 8.028 8.103 -0.075 RESID 26 (S): N 125.633 125.633 121.794 3.839 RESID 26 (S): HA 4.959 4.959 4.688 0.271 RESID 26 (S): C 174.081 174.081 173.732 0.349 RESID 26 (S): CA 56.012 56.012 57.202 -1.190 RESID 26 (S): CB 66.581 66.581 65.644 0.937 RESID 26 (S): H 9.314 9.314 8.561 0.753 RESID 27 (E): N 118.790 118.790 120.548 -1.758 RESID 27 (E): HA 4.076 4.076 4.171 -0.095 RESID 27 (E): CA 59.149 59.149 58.131 1.018 RESID 27 (E): CB 29.512 29.512 29.749 -0.237 RESID 27 (E): H 8.848 8.848 8.630 0.218 RESID 28 (D): N 114.555 114.555 119.451 -4.896 RESID 28 (D): HA 4.818 4.818 4.685 0.133 RESID 28 (D): C 175.500 175.500 175.372 0.128 RESID 28 (D): CA 54.565 54.565 54.891 -0.326 RESID 28 (D): CB 43.282 43.282 41.475 1.807 RESID 28 (D): H 8.145 8.145 8.269 -0.124 RESID 29 (E): N 119.483 119.483 117.069 2.414 RESID 29 (E): HA 4.785 4.785 4.595 0.190 RESID 29 (E): C 173.282 173.282 174.149 -0.867 RESID 29 (E): CA 55.671 55.671 55.441 0.230 RESID 29 (E): CB 33.870 33.870 32.931 0.939 RESID 29 (E): H 7.774 7.774 7.883 -0.109 RESID 30 (E): N 122.376 122.376 120.759 1.617 RESID 30 (E): HA 5.483 5.483 4.936 0.547 RESID 30 (E): C 174.486 174.486 174.290 0.196 RESID 30 (E): CA 55.052 55.052 56.190 -1.138 RESID 30 (E): CB 32.853 32.853 32.526 0.327 RESID 30 (E): H 8.419 8.419 8.618 -0.199 RESID 31 (Y): N 119.914 119.914 121.344 -1.430 RESID 31 (Y): HA 4.990 4.990 4.998 -0.008 RESID 31 (Y): C 173.240 173.240 172.813 0.427 RESID 31 (Y): CA 57.358 57.358 56.575 0.784 RESID 31 (Y): CB 40.759 40.759 40.420 0.339 RESID 31 (Y): H 9.089 9.089 8.718 0.371 RESID 32 (K): N 121.363 121.363 120.507 0.856 RESID 32 (K): HA 5.456 5.456 4.825 0.631 RESID 32 (K): CA 55.934 55.934 56.049 -0.115 RESID 32 (K): CB 37.342 37.342 35.892 1.450 RESID 32 (K): H 8.643 8.643 8.504 0.139 RESID 33 (S): N 113.477 113.477 117.323 -3.846 RESID 33 (S): HA 4.599 4.599 4.781 -0.182 RESID 33 (S): C 174.210 174.210 172.459 1.751 RESID 33 (S): CA 58.123 58.123 58.177 -0.054 RESID 33 (S): CB 66.263 66.263 65.347 0.916 RESID 33 (S): H 8.151 8.151 8.163 -0.012 RESID 34 (C): N 118.998 118.998 121.798 -2.800 RESID 34 (C): HA 5.294 5.294 4.623 0.671 RESID 34 (C): C 175.636 175.636 173.268 2.368 RESID 34 (C): CA 58.728 58.728 58.709 0.020 RESID 34 (C): CB 45.514 45.514 29.846 15.668 RESID 34 (C): H 8.652 8.652 8.653 -0.001 RESID 35 (G): N 112.013 112.013 107.453 4.560 RESID 35 (G): CA 45.922 45.922 45.927 -0.005 RESID 35 (G): H 9.451 9.451 8.353 1.098 RESID 36 (I): N 118.738 118.738 119.812 -1.074 RESID 36 (I): HA 4.851 4.851 4.713 0.138 RESID 36 (I): CA 59.877 59.877 59.289 0.588 RESID 36 (I): H 8.576 8.576 7.570 1.006 RESID 37 (Q): HA 3.947 3.947 3.818 0.129 RESID 37 (Q): CB 28.265 28.265 28.267 -0.002 RESID 38 (E): N 117.838 117.838 117.799 0.039 RESID 38 (E): HA 4.054 4.054 4.094 -0.040 RESID 38 (E): C 177.610 177.610 177.967 -0.357 RESID 38 (E): CA 59.831 59.831 59.129 0.702 RESID 38 (E): H 9.140 9.140 8.789 0.351 RESID 39 (E): N 117.727 117.727 118.119 -0.392 RESID 39 (E): HA 4.362 4.362 4.310 0.052 RESID 39 (E): C 177.387 177.387 179.218 -1.831 RESID 39 (E): CA 57.157 57.157 58.304 -1.147 RESID 39 (E): CB 29.808 29.808 30.270 -0.462 RESID 39 (E): H 7.933 7.933 7.847 0.086 RESID 40 (C): N 117.847 117.847 119.890 -2.043 RESID 40 (C): HA 4.372 4.372 4.341 0.031 RESID 40 (C): C 174.430 174.430 176.987 -2.557 RESID 40 (C): CA 58.787 58.787 62.507 -3.720 RESID 40 (C): CB 44.304 44.304 26.240 18.064 RESID 40 (C): H 7.745 7.745 8.734 -0.989 RESID 41 (E): N 120.521 120.521 119.805 0.716 RESID 41 (E): HA 4.338 4.338 4.014 0.324 RESID 41 (E): CA 56.224 56.224 58.709 -2.485 RESID 41 (E): CB 31.100 31.100 29.387 1.713 RESID 41 (E): H 7.680 7.680 8.285 -0.605 RESID 42 (D): N 121.236 121.236 118.619 2.617 RESID 42 (D): HA 4.592 4.592 4.369 0.223 RESID 42 (D): CA 54.574 54.574 55.720 -1.146 RESID 42 (D): CB 41.194 41.194 40.355 0.839 RESID 42 (D): H 8.254 8.254 7.600 0.654 RESID 43 (A): N 124.610 124.610 123.618 0.992 RESID 43 (A): HA 4.480 4.480 4.310 0.170 RESID 43 (A): CA 51.986 51.986 51.639 0.346 RESID 43 (A): CB 20.651 20.651 17.971 2.680 RESID 43 (A): H 8.104 8.104 7.486 0.618 RESID 44 (E): N 121.280 121.280 124.491 -3.211 RESID 44 (E): HA 4.227 4.227 4.156 0.071 RESID 44 (E): CA 57.213 57.213 57.443 -0.230 RESID 44 (E): H 8.565 8.565 7.924 0.641 RESID 45 (G): N 111.878 111.878 111.836 0.042 RESID 45 (G): CA 45.797 45.797 44.635 1.162 RESID 45 (G): H 8.749 8.749 8.940 -0.191 RESID 46 (A): N 122.249 122.249 124.188 -1.939 RESID 46 (A): HA 4.556 4.556 4.688 -0.132 RESID 46 (A): CA 51.249 51.249 51.442 -0.193 RESID 46 (A): CB 21.348 21.348 20.627 0.721 RESID 46 (A): H 7.818 7.818 7.549 0.269 RESID 47 (T): N 116.571 116.571 117.249 -0.678 RESID 47 (T): HA 4.305 4.305 4.455 -0.150 RESID 47 (T): CA 61.924 61.924 61.620 0.304 RESID 47 (T): H 8.387 8.387 8.258 0.129 RESID 48 (V): N 127.683 127.683 125.620 2.063 RESID 48 (V): HA 4.633 4.633 4.259 0.374 RESID 48 (V): CB 34.335 34.335 32.056 2.279 RESID 48 (V): H 8.695 8.695 8.477 0.218 RESID 49 (L): N 129.662 129.662 128.473 1.189 RESID 49 (L): HA 4.722 4.722 4.646 0.076 RESID 49 (L): CA 53.810 53.810 54.592 -0.782 RESID 49 (L): CB 44.590 44.590 43.749 0.841 RESID 49 (L): H 8.594 8.594 8.289 0.305 RESID 50 (C): N 123.551 123.551 123.581 -0.030 RESID 50 (C): HA 5.739 5.739 4.777 0.962 RESID 50 (C): CA 54.289 54.289 57.593 -3.304 RESID 50 (C): CB 46.424 46.424 28.543 17.881 RESID 50 (C): H 8.910 8.910 8.276 0.634 RESID 51 (C): N 119.604 119.604 125.865 -6.261 RESID 51 (C): HA 5.369 5.369 4.858 0.511 RESID 51 (C): CA 51.599 51.599 55.712 -4.113 RESID 51 (C): CB 45.504 45.504 27.821 17.683 RESID 51 (C): H 9.281 9.281 8.999 0.282 RESID 52 (P): HA 4.978 4.978 4.394 0.584 RESID 52 (P): C 175.082 175.082 176.433 -1.351 RESID 52 (P): CA 64.434 64.434 63.675 0.758 RESID 52 (P): CB 32.434 32.434 32.121 0.313 RESID 53 (E): N 121.348 121.348 119.876 1.472 RESID 53 (E): HA 4.551 4.551 4.431 0.120 RESID 53 (E): C 174.317 174.317 175.064 -0.747 RESID 53 (E): CA 55.705 55.705 55.415 0.290 RESID 53 (E): CB 32.075 32.075 30.776 1.299 RESID 53 (E): H 7.232 7.232 7.867 -0.635 RESID 54 (D): N 118.893 118.893 118.704 0.189 RESID 54 (D): HA 4.870 4.870 4.634 0.236 RESID 54 (D): C 177.950 177.950 176.223 1.727 RESID 54 (D): CA 55.550 55.550 53.881 1.669 RESID 54 (D): CB 41.587 41.587 41.648 -0.061 RESID 54 (D): H 8.230 8.230 8.403 -0.173 RESID 55 (L): N 113.945 113.945 119.473 -5.528 RESID 55 (L): HA 3.690 3.690 3.845 -0.155 RESID 55 (L): C 176.734 176.734 176.547 0.187 RESID 55 (L): CA 55.646 55.646 55.371 0.275 RESID 55 (L): CB 37.694 37.694 39.552 -1.858 RESID 55 (L): H 9.462 9.462 8.827 0.635 RESID 56 (C): N 112.784 112.784 119.154 -6.370 RESID 56 (C): HA 4.514 4.514 4.442 0.072 RESID 56 (C): CA 56.921 56.921 58.101 -1.180 RESID 56 (C): CB 46.728 46.728 27.851 18.877 RESID 56 (C): H 7.647 7.647 9.061 -1.414 N HA C CA CB H RESID 3 (C): -0.999 0.028 0.005 -5.864 ----- -0.256 RESID 4 (N): -1.828 0.132 ----- 0.288 -0.318 0.541 RESID 5 (T): 0.230 0.093 0.943 0.734 -2.499 -0.325 RESID 6 (L): 3.982 -0.307 ----- 0.226 1.086 0.186 RESID 7 (D): -2.594 0.030 -0.697 -0.592 -0.292 0.390 RESID 8 (G): -0.535 ----- 0.109 0.120 ----- -0.200 RESID 9 (G): 1.250 ----- 1.000 0.214 ----- -0.121 RESID 10 (T): -1.518 0.461 ----- -0.318 1.786 0.106 RESID 11 (E): -0.947 -0.151 -1.170 0.381 0.116 0.039 RESID 12 (E): 4.491 -0.178 0.348 0.448 -0.030 0.141 RESID 13 (C): 0.493 0.106 ----- -6.313 9.959 0.296 RESID 14 (I): 1.075 0.010 ----- 0.750 ----- -0.354 RESID 15 (P): ----- 0.100 ----- 0.367 2.157 ----- RESID 16 (G): 0.641 ----- ----- 0.642 ----- 0.385 RESID 17 (I): -2.413 0.124 ----- -0.421 1.031 0.172 RESID 18 (Y): ----- -0.188 ----- 1.069 0.697 ----- RESID 19 (N): -3.216 -0.121 -0.146 -0.695 -1.728 -0.520 RESID 20 (V): -0.139 0.099 -0.251 0.082 1.696 0.158 RESID 21 (C): 0.419 0.680 -3.363 -5.046 8.834 1.083 RESID 22 (V): -1.462 0.977 ----- -0.680 0.547 0.839 RESID 23 (H): 0.780 0.745 ----- -0.138 2.628 0.740 RESID 24 (Y): 2.895 0.179 ----- -0.409 1.535 0.156 RESID 25 (K): ----- 0.420 -1.221 1.018 1.973 -0.075 RESID 26 (S): 3.839 0.271 0.349 -1.190 0.937 0.753 RESID 27 (E): -1.758 -0.095 ----- 1.018 -0.237 0.218 RESID 28 (D): -4.896 0.133 0.128 -0.326 1.807 -0.124 RESID 29 (E): 2.414 0.190 -0.867 0.230 0.939 -0.109 RESID 30 (E): 1.617 0.547 0.196 -1.138 0.327 -0.199 RESID 31 (Y): -1.430 -0.008 0.427 0.784 0.339 0.371 RESID 32 (K): 0.856 0.631 ----- -0.115 1.450 0.139 RESID 33 (S): -3.846 -0.182 1.751 -0.054 0.916 -0.012 RESID 34 (C): -2.800 0.671 2.368 0.020 15.668 -0.001 RESID 35 (G): 4.560 ----- ----- -0.005 ----- 1.098 RESID 36 (I): -1.074 0.138 ----- 0.588 ----- 1.006 RESID 37 (Q): ----- 0.129 ----- ----- -0.002 ----- RESID 38 (E): 0.039 -0.040 -0.357 0.702 ----- 0.351 RESID 39 (E): -0.392 0.052 -1.831 -1.147 -0.462 0.086 RESID 40 (C): -2.043 0.031 -2.557 -3.720 18.064 -0.989 RESID 41 (E): 0.716 0.324 ----- -2.485 1.713 -0.605 RESID 42 (D): 2.617 0.223 ----- -1.146 0.839 0.654 RESID 43 (A): 0.992 0.170 ----- 0.346 2.680 0.618 RESID 44 (E): -3.211 0.071 ----- -0.230 ----- 0.641 RESID 45 (G): 0.042 ----- ----- 1.162 ----- -0.191 RESID 46 (A): -1.939 -0.132 ----- -0.193 0.721 0.269 RESID 47 (T): -0.678 -0.150 ----- 0.304 ----- 0.129 RESID 48 (V): 2.063 0.374 ----- ----- 2.279 0.218 RESID 49 (L): 1.189 0.076 ----- -0.782 0.841 0.305 RESID 50 (C): -0.030 0.962 ----- -3.304 17.881 0.634 RESID 51 (C): -6.261 0.511 ----- -4.113 17.683 0.282 RESID 52 (P): ----- 0.584 -1.351 0.758 0.313 ----- RESID 53 (E): 1.472 0.120 -0.747 0.290 1.299 -0.635 RESID 54 (D): 0.189 0.236 1.727 1.669 -0.061 -0.173 RESID 55 (L): -5.528 -0.155 0.187 0.275 -1.858 0.635 RESID 56 (C): -6.370 0.072 ----- -1.180 18.877 -1.414 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 50 Average Difference: 0.240 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 60 Average Difference: -0.175 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.271 ppm Count: 26 Average Difference: 0.198 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.792 ppm Count: 53 Average Difference: 0.534 +/- 1.727 ppm DATA CS_STAT_INFO CB RMS: 6.407 ppm Count: 44 Average Difference: -2.978 +/- 5.739 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 51 Average Difference: -0.144 +/- 0.493 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.222 5.441 RESID 2 (Q): HA 5.398 5.398 4.980 0.418 RESID 2 (Q): C 174.668 174.668 174.685 -0.017 RESID 2 (Q): CA 53.772 53.772 54.925 -1.153 RESID 2 (Q): CB 32.023 32.023 33.229 -1.206 RESID 2 (Q): H 8.383 8.383 8.514 -0.131 RESID 3 (C): N 118.829 118.829 120.078 -1.249 RESID 3 (C): HA 5.146 5.146 5.167 -0.021 RESID 3 (C): C 174.118 174.118 174.233 -0.115 RESID 3 (C): CA 51.967 51.967 57.912 -5.945 RESID 3 (C): H 9.023 9.023 9.295 -0.272 RESID 4 (N): N 119.446 119.446 120.697 -1.251 RESID 4 (N): HA 5.032 5.032 4.886 0.146 RESID 4 (N): CA 54.360 54.360 54.072 0.288 RESID 4 (N): CB 39.627 39.627 40.000 -0.373 RESID 4 (N): H 9.225 9.225 8.708 0.517 RESID 5 (T): N 109.185 109.185 108.316 0.869 RESID 5 (T): HA 4.934 4.934 4.874 0.060 RESID 5 (T): C 176.984 176.984 176.504 0.480 RESID 5 (T): CA 60.188 60.188 59.356 0.832 RESID 5 (T): CB 70.286 70.286 72.525 -2.239 RESID 5 (T): H 7.823 7.823 8.137 -0.314 RESID 6 (L): N 123.023 123.023 120.636 2.387 RESID 6 (L): HA 3.973 3.973 4.357 -0.384 RESID 6 (L): CA 57.624 57.624 57.737 -0.113 RESID 6 (L): CB 42.892 42.892 41.722 1.170 RESID 6 (L): H 8.958 8.958 8.812 0.146 RESID 7 (D): N 115.117 115.117 118.988 -3.871 RESID 7 (D): HA 4.534 4.534 4.589 -0.055 RESID 7 (D): C 176.415 176.415 177.167 -0.752 RESID 7 (D): CA 53.740 53.740 53.995 -0.255 RESID 7 (D): CB 40.155 40.155 40.607 -0.452 RESID 7 (D): H 8.258 8.258 7.766 0.492 RESID 8 (G): N 106.811 106.811 106.158 0.653 RESID 8 (G): C 174.831 174.831 174.812 0.019 RESID 8 (G): CA 45.409 45.409 44.991 0.418 RESID 8 (G): H 7.669 7.669 7.751 -0.082 RESID 9 (G): N 109.185 109.185 109.050 0.135 RESID 9 (G): C 173.522 173.522 172.854 0.668 RESID 9 (G): CA 44.078 44.078 44.085 -0.007 RESID 9 (G): H 7.501 7.501 7.770 -0.269 RESID 10 (T): N 109.837 109.837 111.618 -1.781 RESID 10 (T): HA 5.220 5.220 4.708 0.512 RESID 10 (T): CA 60.357 60.357 60.493 -0.136 RESID 10 (T): CB 72.680 72.680 71.277 1.403 RESID 10 (T): H 8.115 8.115 8.003 0.112 RESID 11 (E): N 121.356 121.356 122.321 -0.965 RESID 11 (E): HA 4.626 4.626 4.782 -0.156 RESID 11 (E): C 174.150 174.150 175.188 -1.038 RESID 11 (E): CA 54.669 54.669 54.505 0.163 RESID 11 (E): CB 33.344 33.344 33.103 0.241 RESID 11 (E): H 9.133 9.133 9.276 -0.143 RESID 12 (E): N 125.546 125.546 120.629 4.917 RESID 12 (E): HA 4.466 4.466 4.509 -0.043 RESID 12 (E): C 176.388 176.388 176.039 0.349 RESID 12 (E): CA 55.607 55.607 55.279 0.328 RESID 12 (E): CB 29.840 29.840 30.070 -0.230 RESID 12 (E): H 8.710 8.710 8.588 0.122 RESID 13 (C): N 125.853 125.853 125.301 0.552 RESID 13 (C): HA 4.917 4.917 4.936 -0.019 RESID 13 (C): CA 52.626 52.626 58.699 -6.073 RESID 13 (C): CB 37.284 37.284 26.800 10.484 RESID 13 (C): H 8.840 8.840 8.338 0.502 RESID 14 (I): N 127.700 127.700 123.757 3.943 RESID 14 (I): HA 4.292 4.292 4.563 -0.271 RESID 14 (I): CA 60.386 60.386 58.872 1.514 RESID 14 (I): H 8.387 8.387 8.430 -0.043 RESID 15 (P): HA 4.429 4.429 4.370 0.059 RESID 15 (P): CA 63.787 63.787 64.895 -1.108 RESID 15 (P): CB 32.406 32.406 31.517 0.889 RESID 16 (G): N 111.774 111.774 105.399 6.375 RESID 16 (G): CA 46.034 46.034 45.398 0.636 RESID 16 (G): H 8.752 8.752 8.522 0.230 RESID 17 (I): N 118.758 118.758 116.591 2.167 RESID 17 (I): HA 3.970 3.970 4.088 -0.118 RESID 17 (I): CA 62.088 62.088 61.293 0.795 RESID 17 (I): CB 39.291 39.291 39.388 -0.097 RESID 17 (I): H 7.527 7.527 7.264 0.263 RESID 18 (Y): HA 4.700 4.700 4.557 0.143 RESID 18 (Y): CA 57.373 57.373 56.986 0.387 RESID 18 (Y): CB 39.765 39.765 36.256 3.509 RESID 19 (N): N 118.488 118.488 119.233 -0.745 RESID 19 (N): HA 4.748 4.748 4.834 -0.086 RESID 19 (N): C 174.728 174.728 175.315 -0.587 RESID 19 (N): CA 52.796 52.796 53.294 -0.498 RESID 19 (N): CB 39.389 39.389 41.377 -1.988 RESID 19 (N): H 8.512 8.512 8.863 -0.351 RESID 20 (V): N 114.324 114.324 115.113 -0.789 RESID 20 (V): HA 4.687 4.687 4.649 0.038 RESID 20 (V): C 173.641 173.641 173.835 -0.194 RESID 20 (V): CA 60.122 60.122 60.505 -0.383 RESID 20 (V): CB 36.941 36.941 35.067 1.874 RESID 20 (V): H 8.064 8.064 8.053 0.011 RESID 21 (C): N 117.375 117.375 115.700 1.675 RESID 21 (C): HA 5.531 5.531 4.807 0.724 RESID 21 (C): C 169.343 169.343 172.757 -3.414 RESID 21 (C): CA 52.500 52.500 57.916 -5.416 RESID 21 (C): CB 38.420 38.420 29.983 8.437 RESID 21 (C): H 9.308 9.308 8.150 1.158 RESID 22 (V): N 118.966 118.966 120.910 -1.944 RESID 22 (V): HA 5.479 5.479 4.496 0.983 RESID 22 (V): CA 60.604 60.604 61.732 -1.128 RESID 22 (V): CB 36.237 36.237 35.279 0.958 RESID 22 (V): H 9.168 9.168 8.372 0.796 RESID 23 (H): N 127.041 127.041 126.565 0.476 RESID 23 (H): HA 5.515 5.515 4.759 0.756 RESID 23 (H): CA 54.238 54.238 54.380 -0.142 RESID 23 (H): CB 34.402 34.402 31.710 2.692 RESID 23 (H): H 9.214 9.214 8.521 0.693 RESID 24 (Y): N 132.376 132.376 129.472 2.904 RESID 24 (Y): HA 4.623 4.623 4.435 0.188 RESID 24 (Y): CA 56.650 56.650 57.030 -0.380 RESID 24 (Y): CB 41.048 41.048 39.523 1.525 RESID 24 (Y): H 8.967 8.967 8.810 0.157 RESID 25 (K): HA 4.829 4.829 4.443 0.386 RESID 25 (K): C 173.479 173.479 174.915 -1.436 RESID 25 (K): CA 56.248 56.248 55.404 0.844 RESID 25 (K): CB 36.269 36.269 34.171 2.098 RESID 25 (K): H 8.028 8.028 8.160 -0.132 RESID 26 (S): N 125.633 125.633 121.238 4.395 RESID 26 (S): HA 4.959 4.959 4.694 0.265 RESID 26 (S): C 174.081 174.081 173.578 0.503 RESID 26 (S): CA 56.012 56.012 57.301 -1.289 RESID 26 (S): CB 66.581 66.581 65.826 0.755 RESID 26 (S): H 9.314 9.314 8.566 0.748 RESID 27 (E): N 118.790 118.790 121.249 -2.459 RESID 27 (E): HA 4.076 4.076 4.116 -0.040 RESID 27 (E): CA 59.149 59.149 57.891 1.258 RESID 27 (E): CB 29.512 29.512 29.752 -0.240 RESID 27 (E): H 8.848 8.848 8.606 0.242 RESID 28 (D): N 114.555 114.555 119.961 -5.406 RESID 28 (D): HA 4.818 4.818 4.686 0.132 RESID 28 (D): C 175.500 175.500 175.641 -0.141 RESID 28 (D): CA 54.565 54.565 54.971 -0.406 RESID 28 (D): CB 43.282 43.282 41.577 1.705 RESID 28 (D): H 8.145 8.145 8.338 -0.193 RESID 29 (E): N 119.483 119.483 118.021 1.462 RESID 29 (E): HA 4.785 4.785 4.589 0.196 RESID 29 (E): C 173.282 173.282 173.938 -0.656 RESID 29 (E): CA 55.671 55.671 55.526 0.145 RESID 29 (E): CB 33.870 33.870 32.555 1.315 RESID 29 (E): H 7.774 7.774 7.948 -0.174 RESID 30 (E): N 122.376 122.376 121.463 0.913 RESID 30 (E): HA 5.483 5.483 4.885 0.598 RESID 30 (E): C 174.486 174.486 174.697 -0.211 RESID 30 (E): CA 55.052 55.052 55.977 -0.925 RESID 30 (E): CB 32.853 32.853 32.215 0.638 RESID 30 (E): H 8.419 8.419 8.618 -0.199 RESID 31 (Y): N 119.914 119.914 121.972 -2.058 RESID 31 (Y): HA 4.990 4.990 4.988 0.002 RESID 31 (Y): C 173.240 173.240 173.008 0.232 RESID 31 (Y): CA 57.358 57.358 56.448 0.910 RESID 31 (Y): CB 40.759 40.759 41.359 -0.600 RESID 31 (Y): H 9.089 9.089 8.678 0.411 RESID 32 (K): N 121.363 121.363 120.257 1.106 RESID 32 (K): HA 5.456 5.456 4.837 0.619 RESID 32 (K): CA 55.934 55.934 56.088 -0.154 RESID 32 (K): CB 37.342 37.342 35.796 1.546 RESID 32 (K): H 8.643 8.643 8.530 0.113 RESID 33 (S): N 113.477 113.477 117.285 -3.808 RESID 33 (S): HA 4.599 4.599 4.724 -0.125 RESID 33 (S): C 174.210 174.210 172.526 1.684 RESID 33 (S): CA 58.123 58.123 58.569 -0.446 RESID 33 (S): CB 66.263 66.263 65.543 0.720 RESID 33 (S): H 8.151 8.151 8.116 0.035 RESID 34 (C): N 118.998 118.998 122.032 -3.034 RESID 34 (C): HA 5.294 5.294 4.611 0.683 RESID 34 (C): C 175.636 175.636 173.260 2.376 RESID 34 (C): CA 58.728 58.728 59.279 -0.551 RESID 34 (C): CB 45.514 45.514 30.097 15.417 RESID 34 (C): H 8.652 8.652 8.638 0.014 RESID 35 (G): N 112.013 112.013 108.429 3.584 RESID 35 (G): CA 45.922 45.922 45.857 0.065 RESID 35 (G): H 9.451 9.451 8.445 1.006 RESID 36 (I): N 118.738 118.738 120.233 -1.495 RESID 36 (I): HA 4.851 4.851 4.771 0.080 RESID 36 (I): CA 59.877 59.877 59.323 0.554 RESID 36 (I): H 8.576 8.576 8.074 0.502 RESID 37 (Q): HA 3.947 3.947 3.872 0.075 RESID 37 (Q): CB 28.265 28.265 28.292 -0.027 RESID 38 (E): N 117.838 117.838 116.681 1.157 RESID 38 (E): HA 4.054 4.054 4.005 0.049 RESID 38 (E): C 177.610 177.610 177.314 0.296 RESID 38 (E): CA 59.831 59.831 59.228 0.603 RESID 38 (E): H 9.140 9.140 8.604 0.536 RESID 39 (E): N 117.727 117.727 117.272 0.455 RESID 39 (E): HA 4.362 4.362 4.297 0.065 RESID 39 (E): C 177.387 177.387 179.193 -1.806 RESID 39 (E): CA 57.157 57.157 58.399 -1.242 RESID 39 (E): CB 29.808 29.808 30.063 -0.255 RESID 39 (E): H 7.933 7.933 7.849 0.084 RESID 40 (C): N 117.847 117.847 119.750 -1.903 RESID 40 (C): HA 4.372 4.372 4.259 0.113 RESID 40 (C): C 174.430 174.430 176.659 -2.229 RESID 40 (C): CA 58.787 58.787 62.652 -3.865 RESID 40 (C): CB 44.304 44.304 26.252 18.052 RESID 40 (C): H 7.745 7.745 8.621 -0.876 RESID 41 (E): N 120.521 120.521 118.737 1.784 RESID 41 (E): HA 4.338 4.338 4.247 0.091 RESID 41 (E): CA 56.224 56.224 57.130 -0.906 RESID 41 (E): CB 31.100 31.100 29.163 1.938 RESID 41 (E): H 7.680 7.680 8.080 -0.400 RESID 42 (D): N 121.236 121.236 120.311 0.925 RESID 42 (D): HA 4.592 4.592 4.491 0.101 RESID 42 (D): CA 54.574 54.574 55.885 -1.311 RESID 42 (D): CB 41.194 41.194 41.268 -0.074 RESID 42 (D): H 8.254 8.254 7.821 0.433 RESID 43 (A): N 124.610 124.610 123.572 1.038 RESID 43 (A): HA 4.480 4.480 4.356 0.124 RESID 43 (A): CA 51.986 51.986 51.266 0.720 RESID 43 (A): CB 20.651 20.651 17.998 2.653 RESID 43 (A): H 8.104 8.104 7.501 0.603 RESID 44 (E): N 121.280 121.280 123.931 -2.651 RESID 44 (E): HA 4.227 4.227 4.078 0.149 RESID 44 (E): CA 57.213 57.213 57.448 -0.235 RESID 44 (E): H 8.565 8.565 7.922 0.643 RESID 45 (G): N 111.878 111.878 112.214 -0.336 RESID 45 (G): CA 45.797 45.797 44.712 1.085 RESID 45 (G): H 8.749 8.749 8.870 -0.121 RESID 46 (A): N 122.249 122.249 123.790 -1.541 RESID 46 (A): HA 4.556 4.556 4.657 -0.101 RESID 46 (A): CA 51.249 51.249 51.410 -0.161 RESID 46 (A): CB 21.348 21.348 20.479 0.869 RESID 46 (A): H 7.818 7.818 7.963 -0.145 RESID 47 (T): N 116.571 116.571 116.019 0.552 RESID 47 (T): HA 4.305 4.305 4.501 -0.196 RESID 47 (T): CA 61.924 61.924 62.087 -0.163 RESID 47 (T): H 8.387 8.387 8.254 0.133 RESID 48 (V): N 127.683 127.683 127.028 0.655 RESID 48 (V): HA 4.633 4.633 4.305 0.328 RESID 48 (V): CB 34.335 34.335 32.715 1.620 RESID 48 (V): H 8.695 8.695 8.460 0.235 RESID 49 (L): N 129.662 129.662 128.971 0.691 RESID 49 (L): HA 4.722 4.722 4.704 0.018 RESID 49 (L): CA 53.810 53.810 54.042 -0.232 RESID 49 (L): CB 44.590 44.590 44.228 0.362 RESID 49 (L): H 8.594 8.594 8.280 0.314 RESID 50 (C): N 123.551 123.551 122.366 1.185 RESID 50 (C): HA 5.739 5.739 4.896 0.843 RESID 50 (C): CA 54.289 54.289 57.377 -3.088 RESID 50 (C): CB 46.424 46.424 28.530 17.894 RESID 50 (C): H 8.910 8.910 8.335 0.575 RESID 51 (C): N 119.604 119.604 125.979 -6.375 RESID 51 (C): HA 5.369 5.369 4.856 0.513 RESID 51 (C): CA 51.599 51.599 55.736 -4.137 RESID 51 (C): CB 45.504 45.504 27.693 17.811 RESID 51 (C): H 9.281 9.281 8.962 0.319 RESID 52 (P): HA 4.978 4.978 4.305 0.673 RESID 52 (P): C 175.082 175.082 176.695 -1.613 RESID 52 (P): CA 64.434 64.434 63.724 0.710 RESID 52 (P): CB 32.434 32.434 32.050 0.384 RESID 53 (E): N 121.348 121.348 119.837 1.511 RESID 53 (E): HA 4.551 4.551 4.376 0.175 RESID 53 (E): C 174.317 174.317 174.717 -0.400 RESID 53 (E): CA 55.705 55.705 54.828 0.877 RESID 53 (E): CB 32.075 32.075 30.627 1.448 RESID 53 (E): H 7.232 7.232 7.863 -0.631 RESID 54 (D): N 118.893 118.893 119.184 -0.291 RESID 54 (D): HA 4.870 4.870 4.690 0.180 RESID 54 (D): C 177.950 177.950 175.951 1.999 RESID 54 (D): CA 55.550 55.550 53.875 1.675 RESID 54 (D): CB 41.587 41.587 41.705 -0.118 RESID 54 (D): H 8.230 8.230 8.394 -0.164 RESID 55 (L): N 113.945 113.945 120.120 -6.175 RESID 55 (L): HA 3.690 3.690 3.878 -0.188 RESID 55 (L): C 176.734 176.734 176.527 0.207 RESID 55 (L): CA 55.646 55.646 55.380 0.266 RESID 55 (L): CB 37.694 37.694 39.367 -1.673 RESID 55 (L): H 9.462 9.462 8.889 0.573 RESID 56 (C): N 112.784 112.784 118.800 -6.016 RESID 56 (C): HA 4.514 4.514 4.413 0.101 RESID 56 (C): CA 56.921 56.921 58.009 -1.088 RESID 56 (C): CB 46.728 46.728 27.852 18.876 RESID 56 (C): H 7.647 7.647 9.034 -1.387 N HA C CA CB H RESID 3 (C): -1.249 -0.021 -0.115 -5.945 ----- -0.272 RESID 4 (N): -1.251 0.146 ----- 0.288 -0.373 0.517 RESID 5 (T): 0.869 0.060 0.480 0.832 -2.239 -0.314 RESID 6 (L): 2.387 -0.384 ----- -0.113 1.170 0.146 RESID 7 (D): -3.871 -0.055 -0.752 -0.255 -0.452 0.492 RESID 8 (G): 0.653 ----- 0.019 0.418 ----- -0.082 RESID 9 (G): 0.135 ----- 0.668 -0.007 ----- -0.269 RESID 10 (T): -1.781 0.512 ----- -0.136 1.403 0.112 RESID 11 (E): -0.965 -0.156 -1.038 0.163 0.241 -0.143 RESID 12 (E): 4.917 -0.043 0.349 0.328 -0.230 0.122 RESID 13 (C): 0.552 -0.019 ----- -6.073 10.484 0.502 RESID 14 (I): 3.943 -0.271 ----- 1.514 ----- -0.043 RESID 15 (P): ----- 0.059 ----- -1.108 0.889 ----- RESID 16 (G): 6.375 ----- ----- 0.636 ----- 0.230 RESID 17 (I): 2.167 -0.118 ----- 0.795 -0.097 0.263 RESID 18 (Y): ----- 0.143 ----- 0.387 3.509 ----- RESID 19 (N): -0.745 -0.086 -0.587 -0.498 -1.988 -0.351 RESID 20 (V): -0.789 0.038 -0.194 -0.383 1.874 0.011 RESID 21 (C): 1.675 0.724 -3.414 -5.416 8.437 1.158 RESID 22 (V): -1.944 0.983 ----- -1.128 0.958 0.796 RESID 23 (H): 0.476 0.756 ----- -0.142 2.692 0.693 RESID 24 (Y): 2.904 0.188 ----- -0.380 1.525 0.157 RESID 25 (K): ----- 0.386 -1.436 0.844 2.098 -0.132 RESID 26 (S): 4.395 0.265 0.503 -1.289 0.755 0.748 RESID 27 (E): -2.459 -0.040 ----- 1.258 -0.240 0.242 RESID 28 (D): -5.406 0.132 -0.141 -0.406 1.705 -0.193 RESID 29 (E): 1.462 0.196 -0.656 0.145 1.315 -0.174 RESID 30 (E): 0.913 0.598 -0.211 -0.925 0.638 -0.199 RESID 31 (Y): -2.058 0.002 0.232 0.910 -0.600 0.411 RESID 32 (K): 1.106 0.619 ----- -0.154 1.546 0.113 RESID 33 (S): -3.808 -0.125 1.684 -0.446 0.720 0.035 RESID 34 (C): -3.034 0.683 2.376 -0.551 15.417 0.014 RESID 35 (G): 3.584 ----- ----- 0.065 ----- 1.006 RESID 36 (I): -1.495 0.080 ----- 0.554 ----- 0.502 RESID 37 (Q): ----- 0.075 ----- ----- -0.027 ----- RESID 38 (E): 1.157 0.049 0.296 0.603 ----- 0.536 RESID 39 (E): 0.455 0.065 -1.806 -1.242 -0.255 0.084 RESID 40 (C): -1.903 0.113 -2.229 -3.865 18.052 -0.876 RESID 41 (E): 1.784 0.091 ----- -0.906 1.938 -0.400 RESID 42 (D): 0.925 0.101 ----- -1.311 -0.074 0.433 RESID 43 (A): 1.038 0.124 ----- 0.720 2.653 0.603 RESID 44 (E): -2.651 0.149 ----- -0.235 ----- 0.643 RESID 45 (G): -0.336 ----- ----- 1.085 ----- -0.121 RESID 46 (A): -1.541 -0.101 ----- -0.161 0.869 -0.145 RESID 47 (T): 0.552 -0.196 ----- -0.163 ----- 0.133 RESID 48 (V): 0.655 0.328 ----- ----- 1.620 0.235 RESID 49 (L): 0.691 0.018 ----- -0.232 0.362 0.314 RESID 50 (C): 1.185 0.843 ----- -3.088 17.894 0.575 RESID 51 (C): -6.375 0.513 ----- -4.137 17.811 0.319 RESID 52 (P): ----- 0.673 -1.613 0.710 0.384 ----- RESID 53 (E): 1.511 0.175 -0.400 0.877 1.448 -0.631 RESID 54 (D): -0.291 0.180 1.999 1.675 -0.118 -0.164 RESID 55 (L): -6.175 -0.188 0.207 0.266 -1.673 0.573 RESID 56 (C): -6.016 0.101 ----- -1.088 18.876 -1.387 DATA CS_STAT_INFO N RMS: 2.836 ppm Count: 50 Average Difference: 0.045 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 60 Average Difference: -0.177 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 26 Average Difference: 0.223 +/- 1.260 ppm DATA CS_STAT_INFO CA RMS: 1.794 ppm Count: 53 Average Difference: 0.526 +/- 1.731 ppm DATA CS_STAT_INFO CB RMS: 6.418 ppm Count: 44 Average Difference: -2.948 +/- 5.767 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 51 Average Difference: -0.131 +/- 0.461 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 118.550 7.113 RESID 2 (Q): HA 5.398 5.398 5.046 0.352 RESID 2 (Q): C 174.668 174.668 174.892 -0.224 RESID 2 (Q): CA 53.772 53.772 55.170 -1.398 RESID 2 (Q): CB 32.023 32.023 32.543 -0.520 RESID 2 (Q): H 8.383 8.383 8.404 -0.021 RESID 3 (C): N 118.829 118.829 121.646 -2.817 RESID 3 (C): HA 5.146 5.146 5.101 0.045 RESID 3 (C): C 174.118 174.118 173.930 0.188 RESID 3 (C): CA 51.967 51.967 57.740 -5.773 RESID 3 (C): H 9.023 9.023 9.276 -0.253 RESID 4 (N): N 119.446 119.446 120.828 -1.382 RESID 4 (N): HA 5.032 5.032 5.154 -0.122 RESID 4 (N): CA 54.360 54.360 53.802 0.558 RESID 4 (N): CB 39.627 39.627 40.264 -0.637 RESID 4 (N): H 9.225 9.225 8.485 0.740 RESID 5 (T): N 109.185 109.185 110.741 -1.556 RESID 5 (T): HA 4.934 4.934 4.806 0.128 RESID 5 (T): C 176.984 176.984 175.921 1.063 RESID 5 (T): CA 60.188 60.188 60.043 0.145 RESID 5 (T): CB 70.286 70.286 72.076 -1.790 RESID 5 (T): H 7.823 7.823 8.122 -0.299 RESID 6 (L): N 123.023 123.023 120.361 2.662 RESID 6 (L): HA 3.973 3.973 4.296 -0.323 RESID 6 (L): CA 57.624 57.624 57.266 0.358 RESID 6 (L): CB 42.892 42.892 41.960 0.932 RESID 6 (L): H 8.958 8.958 8.962 -0.004 RESID 7 (D): N 115.117 115.117 118.698 -3.581 RESID 7 (D): HA 4.534 4.534 4.524 0.010 RESID 7 (D): C 176.415 176.415 176.919 -0.504 RESID 7 (D): CA 53.740 53.740 54.327 -0.587 RESID 7 (D): CB 40.155 40.155 40.959 -0.804 RESID 7 (D): H 8.258 8.258 7.976 0.282 RESID 8 (G): N 106.811 106.811 106.354 0.457 RESID 8 (G): C 174.831 174.831 175.144 -0.313 RESID 8 (G): CA 45.409 45.409 44.891 0.518 RESID 8 (G): H 7.669 7.669 7.852 -0.183 RESID 9 (G): N 109.185 109.185 108.004 1.181 RESID 9 (G): C 173.522 173.522 173.042 0.480 RESID 9 (G): CA 44.078 44.078 44.609 -0.531 RESID 9 (G): H 7.501 7.501 8.012 -0.511 RESID 10 (T): N 109.837 109.837 110.989 -1.152 RESID 10 (T): HA 5.220 5.220 4.789 0.431 RESID 10 (T): CA 60.357 60.357 60.626 -0.269 RESID 10 (T): CB 72.680 72.680 71.426 1.254 RESID 10 (T): H 8.115 8.115 8.010 0.105 RESID 11 (E): N 121.356 121.356 123.030 -1.674 RESID 11 (E): HA 4.626 4.626 4.752 -0.126 RESID 11 (E): C 174.150 174.150 175.194 -1.044 RESID 11 (E): CA 54.669 54.669 54.356 0.313 RESID 11 (E): CB 33.344 33.344 33.570 -0.226 RESID 11 (E): H 9.133 9.133 9.179 -0.046 RESID 12 (E): N 125.546 125.546 121.096 4.450 RESID 12 (E): HA 4.466 4.466 4.653 -0.187 RESID 12 (E): C 176.388 176.388 175.956 0.432 RESID 12 (E): CA 55.607 55.607 55.204 0.403 RESID 12 (E): CB 29.840 29.840 29.944 -0.104 RESID 12 (E): H 8.710 8.710 8.596 0.114 RESID 13 (C): N 125.853 125.853 124.868 0.985 RESID 13 (C): HA 4.917 4.917 4.794 0.123 RESID 13 (C): CA 52.626 52.626 59.008 -6.382 RESID 13 (C): CB 37.284 37.284 26.628 10.656 RESID 13 (C): H 8.840 8.840 8.481 0.359 RESID 14 (I): N 127.700 127.700 123.902 3.798 RESID 14 (I): HA 4.292 4.292 4.519 -0.227 RESID 14 (I): CA 60.386 60.386 58.897 1.489 RESID 14 (I): H 8.387 8.387 8.511 -0.124 RESID 15 (P): HA 4.429 4.429 4.414 0.015 RESID 15 (P): CA 63.787 63.787 63.523 0.264 RESID 15 (P): CB 32.406 32.406 31.728 0.678 RESID 16 (G): N 111.774 111.774 112.015 -0.241 RESID 16 (G): CA 46.034 46.034 45.123 0.911 RESID 16 (G): H 8.752 8.752 8.696 0.056 RESID 17 (I): N 118.758 118.758 122.169 -3.411 RESID 17 (I): HA 3.970 3.970 4.071 -0.101 RESID 17 (I): CA 62.088 62.088 62.155 -0.067 RESID 17 (I): CB 39.291 39.291 38.761 0.530 RESID 17 (I): H 7.527 7.527 7.611 -0.084 RESID 18 (Y): HA 4.700 4.700 4.869 -0.169 RESID 18 (Y): CA 57.373 57.373 55.913 1.460 RESID 18 (Y): CB 39.765 39.765 37.675 2.090 RESID 19 (N): N 118.488 118.488 121.315 -2.827 RESID 19 (N): HA 4.748 4.748 4.850 -0.102 RESID 19 (N): C 174.728 174.728 174.850 -0.122 RESID 19 (N): CA 52.796 52.796 53.520 -0.724 RESID 19 (N): CB 39.389 39.389 41.158 -1.769 RESID 19 (N): H 8.512 8.512 8.988 -0.476 RESID 20 (V): N 114.324 114.324 114.281 0.043 RESID 20 (V): HA 4.687 4.687 4.582 0.105 RESID 20 (V): C 173.641 173.641 173.900 -0.259 RESID 20 (V): CA 60.122 60.122 59.996 0.126 RESID 20 (V): CB 36.941 36.941 35.300 1.641 RESID 20 (V): H 8.064 8.064 7.899 0.165 RESID 21 (C): N 117.375 117.375 116.994 0.381 RESID 21 (C): HA 5.531 5.531 4.845 0.686 RESID 21 (C): C 169.343 169.343 172.791 -3.448 RESID 21 (C): CA 52.500 52.500 57.729 -5.229 RESID 21 (C): CB 38.420 38.420 29.379 9.041 RESID 21 (C): H 9.308 9.308 8.227 1.081 RESID 22 (V): N 118.966 118.966 120.674 -1.708 RESID 22 (V): HA 5.479 5.479 4.433 1.046 RESID 22 (V): CA 60.604 60.604 61.252 -0.648 RESID 22 (V): CB 36.237 36.237 35.157 1.080 RESID 22 (V): H 9.168 9.168 8.083 1.085 RESID 23 (H): N 127.041 127.041 126.132 0.909 RESID 23 (H): HA 5.515 5.515 4.763 0.752 RESID 23 (H): CA 54.238 54.238 54.769 -0.531 RESID 23 (H): CB 34.402 34.402 31.642 2.760 RESID 23 (H): H 9.214 9.214 8.529 0.685 RESID 24 (Y): N 132.376 132.376 129.511 2.865 RESID 24 (Y): HA 4.623 4.623 4.440 0.183 RESID 24 (Y): CA 56.650 56.650 57.094 -0.444 RESID 24 (Y): CB 41.048 41.048 39.498 1.550 RESID 24 (Y): H 8.967 8.967 8.784 0.183 RESID 25 (K): HA 4.829 4.829 4.426 0.403 RESID 25 (K): C 173.479 173.479 174.964 -1.485 RESID 25 (K): CA 56.248 56.248 55.417 0.831 RESID 25 (K): CB 36.269 36.269 34.462 1.807 RESID 25 (K): H 8.028 8.028 8.195 -0.167 RESID 26 (S): N 125.633 125.633 120.758 4.875 RESID 26 (S): HA 4.959 4.959 4.705 0.254 RESID 26 (S): C 174.081 174.081 173.617 0.464 RESID 26 (S): CA 56.012 56.012 57.328 -1.316 RESID 26 (S): CB 66.581 66.581 65.999 0.582 RESID 26 (S): H 9.314 9.314 8.620 0.694 RESID 27 (E): N 118.790 118.790 121.389 -2.599 RESID 27 (E): HA 4.076 4.076 4.136 -0.060 RESID 27 (E): CA 59.149 59.149 57.907 1.242 RESID 27 (E): CB 29.512 29.512 29.770 -0.259 RESID 27 (E): H 8.848 8.848 8.615 0.233 RESID 28 (D): N 114.555 114.555 120.104 -5.549 RESID 28 (D): HA 4.818 4.818 4.685 0.133 RESID 28 (D): C 175.500 175.500 175.641 -0.141 RESID 28 (D): CA 54.565 54.565 54.988 -0.423 RESID 28 (D): CB 43.282 43.282 41.599 1.683 RESID 28 (D): H 8.145 8.145 8.330 -0.185 RESID 29 (E): N 119.483 119.483 117.991 1.492 RESID 29 (E): HA 4.785 4.785 4.591 0.194 RESID 29 (E): C 173.282 173.282 173.949 -0.667 RESID 29 (E): CA 55.671 55.671 55.506 0.165 RESID 29 (E): CB 33.870 33.870 32.514 1.356 RESID 29 (E): H 7.774 7.774 7.950 -0.176 RESID 30 (E): N 122.376 122.376 120.698 1.678 RESID 30 (E): HA 5.483 5.483 4.910 0.573 RESID 30 (E): C 174.486 174.486 174.284 0.202 RESID 30 (E): CA 55.052 55.052 56.179 -1.127 RESID 30 (E): CB 32.853 32.853 32.467 0.386 RESID 30 (E): H 8.419 8.419 8.618 -0.199 RESID 31 (Y): N 119.914 119.914 121.342 -1.428 RESID 31 (Y): HA 4.990 4.990 4.994 -0.004 RESID 31 (Y): C 173.240 173.240 172.788 0.452 RESID 31 (Y): CA 57.358 57.358 56.564 0.794 RESID 31 (Y): CB 40.759 40.759 40.416 0.343 RESID 31 (Y): H 9.089 9.089 8.676 0.413 RESID 32 (K): N 121.363 121.363 120.234 1.129 RESID 32 (K): HA 5.456 5.456 4.855 0.601 RESID 32 (K): CA 55.934 55.934 56.201 -0.267 RESID 32 (K): CB 37.342 37.342 35.758 1.584 RESID 32 (K): H 8.643 8.643 8.512 0.131 RESID 33 (S): N 113.477 113.477 117.835 -4.358 RESID 33 (S): HA 4.599 4.599 4.758 -0.159 RESID 33 (S): C 174.210 174.210 172.514 1.696 RESID 33 (S): CA 58.123 58.123 58.308 -0.185 RESID 33 (S): CB 66.263 66.263 65.475 0.788 RESID 33 (S): H 8.151 8.151 8.126 0.025 RESID 34 (C): N 118.998 118.998 121.783 -2.785 RESID 34 (C): HA 5.294 5.294 5.067 0.227 RESID 34 (C): C 175.636 175.636 173.538 2.098 RESID 34 (C): CA 58.728 58.728 59.151 -0.423 RESID 34 (C): CB 45.514 45.514 30.489 15.024 RESID 34 (C): H 8.652 8.652 8.611 0.041 RESID 35 (G): N 112.013 112.013 108.358 3.655 RESID 35 (G): CA 45.922 45.922 45.996 -0.074 RESID 35 (G): H 9.451 9.451 8.443 1.008 RESID 36 (I): N 118.738 118.738 119.438 -0.700 RESID 36 (I): HA 4.851 4.851 4.754 0.097 RESID 36 (I): CA 59.877 59.877 58.970 0.907 RESID 36 (I): H 8.576 8.576 7.877 0.699 RESID 37 (Q): HA 3.947 3.947 3.879 0.068 RESID 37 (Q): CB 28.265 28.265 27.700 0.565 RESID 38 (E): N 117.838 117.838 117.123 0.715 RESID 38 (E): HA 4.054 4.054 4.093 -0.039 RESID 38 (E): C 177.610 177.610 178.012 -0.402 RESID 38 (E): CA 59.831 59.831 59.547 0.284 RESID 38 (E): H 9.140 9.140 8.837 0.303 RESID 39 (E): N 117.727 117.727 118.070 -0.343 RESID 39 (E): HA 4.362 4.362 4.333 0.029 RESID 39 (E): C 177.387 177.387 177.699 -0.312 RESID 39 (E): CA 57.157 57.157 58.069 -0.912 RESID 39 (E): CB 29.808 29.808 29.655 0.153 RESID 39 (E): H 7.933 7.933 7.934 -0.001 RESID 40 (C): N 117.847 117.847 119.538 -1.691 RESID 40 (C): HA 4.372 4.372 4.401 -0.029 RESID 40 (C): C 174.430 174.430 176.739 -2.309 RESID 40 (C): CA 58.787 58.787 61.903 -3.116 RESID 40 (C): CB 44.304 44.304 27.147 17.157 RESID 40 (C): H 7.745 7.745 8.305 -0.560 RESID 41 (E): N 120.521 120.521 121.227 -0.706 RESID 41 (E): HA 4.338 4.338 3.998 0.340 RESID 41 (E): CA 56.224 56.224 59.011 -2.787 RESID 41 (E): CB 31.100 31.100 29.458 1.642 RESID 41 (E): H 7.680 7.680 8.158 -0.478 RESID 42 (D): N 121.236 121.236 118.377 2.859 RESID 42 (D): HA 4.592 4.592 4.392 0.200 RESID 42 (D): CA 54.574 54.574 55.765 -1.191 RESID 42 (D): CB 41.194 41.194 40.886 0.308 RESID 42 (D): H 8.254 8.254 8.141 0.113 RESID 43 (A): N 124.610 124.610 123.154 1.456 RESID 43 (A): HA 4.480 4.480 4.239 0.241 RESID 43 (A): CA 51.986 51.986 52.229 -0.243 RESID 43 (A): CB 20.651 20.651 18.286 2.365 RESID 43 (A): H 8.104 8.104 7.462 0.642 RESID 44 (E): N 121.280 121.280 125.290 -4.010 RESID 44 (E): HA 4.227 4.227 4.250 -0.023 RESID 44 (E): CA 57.213 57.213 56.883 0.330 RESID 44 (E): H 8.565 8.565 7.902 0.663 RESID 45 (G): N 111.878 111.878 111.905 -0.027 RESID 45 (G): CA 45.797 45.797 44.771 1.026 RESID 45 (G): H 8.749 8.749 8.981 -0.232 RESID 46 (A): N 122.249 122.249 123.461 -1.212 RESID 46 (A): HA 4.556 4.556 4.681 -0.125 RESID 46 (A): CA 51.249 51.249 51.293 -0.044 RESID 46 (A): CB 21.348 21.348 20.748 0.600 RESID 46 (A): H 7.818 7.818 7.555 0.263 RESID 47 (T): N 116.571 116.571 115.231 1.340 RESID 47 (T): HA 4.305 4.305 4.442 -0.137 RESID 47 (T): CA 61.924 61.924 61.439 0.485 RESID 47 (T): H 8.387 8.387 8.245 0.142 RESID 48 (V): N 127.683 127.683 126.965 0.718 RESID 48 (V): HA 4.633 4.633 4.244 0.389 RESID 48 (V): CB 34.335 34.335 32.142 2.193 RESID 48 (V): H 8.695 8.695 8.430 0.265 RESID 49 (L): N 129.662 129.662 128.079 1.583 RESID 49 (L): HA 4.722 4.722 4.637 0.085 RESID 49 (L): CA 53.810 53.810 54.336 -0.526 RESID 49 (L): CB 44.590 44.590 43.993 0.597 RESID 49 (L): H 8.594 8.594 8.328 0.266 RESID 50 (C): N 123.551 123.551 124.032 -0.481 RESID 50 (C): HA 5.739 5.739 4.760 0.979 RESID 50 (C): CA 54.289 54.289 57.543 -3.254 RESID 50 (C): CB 46.424 46.424 28.444 17.980 RESID 50 (C): H 8.910 8.910 8.288 0.622 RESID 51 (C): N 119.604 119.604 125.953 -6.349 RESID 51 (C): HA 5.369 5.369 4.854 0.515 RESID 51 (C): CA 51.599 51.599 55.754 -4.154 RESID 51 (C): CB 45.504 45.504 27.778 17.726 RESID 51 (C): H 9.281 9.281 8.974 0.307 RESID 52 (P): HA 4.978 4.978 4.309 0.669 RESID 52 (P): C 175.082 175.082 176.529 -1.447 RESID 52 (P): CA 64.434 64.434 63.676 0.758 RESID 52 (P): CB 32.434 32.434 32.201 0.233 RESID 53 (E): N 121.348 121.348 118.314 3.034 RESID 53 (E): HA 4.551 4.551 4.492 0.059 RESID 53 (E): C 174.317 174.317 175.105 -0.788 RESID 53 (E): CA 55.705 55.705 55.050 0.655 RESID 53 (E): CB 32.075 32.075 31.415 0.660 RESID 53 (E): H 7.232 7.232 7.852 -0.620 RESID 54 (D): N 118.893 118.893 118.263 0.630 RESID 54 (D): HA 4.870 4.870 4.533 0.337 RESID 54 (D): C 177.950 177.950 176.179 1.771 RESID 54 (D): CA 55.550 55.550 53.397 2.153 RESID 54 (D): CB 41.587 41.587 42.072 -0.485 RESID 54 (D): H 8.230 8.230 8.372 -0.142 RESID 55 (L): N 113.945 113.945 118.029 -4.084 RESID 55 (L): HA 3.690 3.690 3.858 -0.168 RESID 55 (L): C 176.734 176.734 176.515 0.219 RESID 55 (L): CA 55.646 55.646 55.313 0.333 RESID 55 (L): CB 37.694 37.694 39.261 -1.567 RESID 55 (L): H 9.462 9.462 8.869 0.593 RESID 56 (C): N 112.784 112.784 119.145 -6.361 RESID 56 (C): HA 4.514 4.514 4.450 0.064 RESID 56 (C): CA 56.921 56.921 58.091 -1.170 RESID 56 (C): CB 46.728 46.728 27.893 18.835 RESID 56 (C): H 7.647 7.647 9.059 -1.412 N HA C CA CB H RESID 3 (C): -2.817 0.045 0.188 -5.773 ----- -0.253 RESID 4 (N): -1.382 -0.122 ----- 0.558 -0.637 0.740 RESID 5 (T): -1.556 0.128 1.063 0.145 -1.790 -0.299 RESID 6 (L): 2.662 -0.323 ----- 0.358 0.932 -0.004 RESID 7 (D): -3.581 0.010 -0.504 -0.587 -0.804 0.282 RESID 8 (G): 0.457 ----- -0.313 0.518 ----- -0.183 RESID 9 (G): 1.181 ----- 0.480 -0.531 ----- -0.511 RESID 10 (T): -1.152 0.431 ----- -0.269 1.254 0.105 RESID 11 (E): -1.674 -0.126 -1.044 0.313 -0.226 -0.046 RESID 12 (E): 4.450 -0.187 0.432 0.403 -0.104 0.114 RESID 13 (C): 0.985 0.123 ----- -6.382 10.656 0.359 RESID 14 (I): 3.798 -0.227 ----- 1.489 ----- -0.124 RESID 15 (P): ----- 0.015 ----- 0.264 0.678 ----- RESID 16 (G): -0.241 ----- ----- 0.911 ----- 0.056 RESID 17 (I): -3.411 -0.101 ----- -0.067 0.530 -0.084 RESID 18 (Y): ----- -0.169 ----- 1.460 2.090 ----- RESID 19 (N): -2.827 -0.102 -0.122 -0.724 -1.769 -0.476 RESID 20 (V): 0.043 0.105 -0.259 0.126 1.641 0.165 RESID 21 (C): 0.381 0.686 -3.448 -5.229 9.041 1.081 RESID 22 (V): -1.708 1.046 ----- -0.648 1.080 1.085 RESID 23 (H): 0.909 0.752 ----- -0.531 2.760 0.685 RESID 24 (Y): 2.865 0.183 ----- -0.444 1.550 0.183 RESID 25 (K): ----- 0.403 -1.485 0.831 1.807 -0.167 RESID 26 (S): 4.875 0.254 0.464 -1.316 0.582 0.694 RESID 27 (E): -2.599 -0.060 ----- 1.242 -0.259 0.233 RESID 28 (D): -5.549 0.133 -0.141 -0.423 1.683 -0.185 RESID 29 (E): 1.492 0.194 -0.667 0.165 1.356 -0.176 RESID 30 (E): 1.678 0.573 0.202 -1.127 0.386 -0.199 RESID 31 (Y): -1.428 -0.004 0.452 0.794 0.343 0.413 RESID 32 (K): 1.129 0.601 ----- -0.267 1.584 0.131 RESID 33 (S): -4.358 -0.159 1.696 -0.185 0.788 0.025 RESID 34 (C): -2.785 0.227 2.098 -0.423 15.024 0.041 RESID 35 (G): 3.655 ----- ----- -0.074 ----- 1.008 RESID 36 (I): -0.700 0.097 ----- 0.907 ----- 0.699 RESID 37 (Q): ----- 0.068 ----- ----- 0.565 ----- RESID 38 (E): 0.715 -0.039 -0.402 0.284 ----- 0.303 RESID 39 (E): -0.343 0.029 -0.312 -0.912 0.153 -0.001 RESID 40 (C): -1.691 -0.029 -2.309 -3.116 17.157 -0.560 RESID 41 (E): -0.706 0.340 ----- -2.787 1.642 -0.478 RESID 42 (D): 2.859 0.200 ----- -1.191 0.308 0.113 RESID 43 (A): 1.456 0.241 ----- -0.243 2.365 0.642 RESID 44 (E): -4.010 -0.023 ----- 0.330 ----- 0.663 RESID 45 (G): -0.027 ----- ----- 1.026 ----- -0.232 RESID 46 (A): -1.212 -0.125 ----- -0.044 0.600 0.263 RESID 47 (T): 1.340 -0.137 ----- 0.485 ----- 0.142 RESID 48 (V): 0.718 0.389 ----- ----- 2.193 0.265 RESID 49 (L): 1.583 0.085 ----- -0.526 0.597 0.266 RESID 50 (C): -0.481 0.979 ----- -3.254 17.980 0.622 RESID 51 (C): -6.349 0.515 ----- -4.154 17.726 0.307 RESID 52 (P): ----- 0.669 -1.447 0.758 0.233 ----- RESID 53 (E): 3.034 0.059 -0.788 0.655 0.660 -0.620 RESID 54 (D): 0.630 0.337 1.771 2.153 -0.485 -0.142 RESID 55 (L): -4.084 -0.168 0.219 0.333 -1.567 0.593 RESID 56 (C): -6.361 0.064 ----- -1.170 18.835 -1.412 DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 50 Average Difference: 0.260 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 60 Average Difference: -0.181 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.192 ppm Count: 26 Average Difference: 0.169 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.819 ppm Count: 53 Average Difference: 0.515 +/- 1.762 ppm DATA CS_STAT_INFO CB RMS: 6.335 ppm Count: 44 Average Difference: -2.923 +/- 5.686 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 51 Average Difference: -0.120 +/- 0.469 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.529 5.134 RESID 2 (Q): HA 5.398 5.398 5.055 0.343 RESID 2 (Q): C 174.668 174.668 174.788 -0.120 RESID 2 (Q): CA 53.772 53.772 54.919 -1.147 RESID 2 (Q): CB 32.023 32.023 33.181 -1.158 RESID 2 (Q): H 8.383 8.383 8.459 -0.076 RESID 3 (C): N 118.829 118.829 119.975 -1.146 RESID 3 (C): HA 5.146 5.146 5.147 -0.001 RESID 3 (C): C 174.118 174.118 174.216 -0.098 RESID 3 (C): CA 51.967 51.967 57.796 -5.829 RESID 3 (C): H 9.023 9.023 9.259 -0.236 RESID 4 (N): N 119.446 119.446 120.959 -1.513 RESID 4 (N): HA 5.032 5.032 4.833 0.199 RESID 4 (N): CA 54.360 54.360 54.158 0.202 RESID 4 (N): CB 39.627 39.627 40.027 -0.400 RESID 4 (N): H 9.225 9.225 8.601 0.624 RESID 5 (T): N 109.185 109.185 108.925 0.260 RESID 5 (T): HA 4.934 4.934 4.863 0.071 RESID 5 (T): C 176.984 176.984 176.302 0.682 RESID 5 (T): CA 60.188 60.188 59.541 0.646 RESID 5 (T): CB 70.286 70.286 72.372 -2.086 RESID 5 (T): H 7.823 7.823 8.213 -0.390 RESID 6 (L): N 123.023 123.023 120.242 2.781 RESID 6 (L): HA 3.973 3.973 4.303 -0.330 RESID 6 (L): CA 57.624 57.624 57.153 0.471 RESID 6 (L): CB 42.892 42.892 41.887 1.005 RESID 6 (L): H 8.958 8.958 8.754 0.204 RESID 7 (D): N 115.117 115.117 118.490 -3.373 RESID 7 (D): HA 4.534 4.534 4.518 0.016 RESID 7 (D): C 176.415 176.415 176.949 -0.534 RESID 7 (D): CA 53.740 53.740 54.653 -0.912 RESID 7 (D): CB 40.155 40.155 40.917 -0.762 RESID 7 (D): H 8.258 8.258 7.978 0.280 RESID 8 (G): N 106.811 106.811 107.431 -0.620 RESID 8 (G): C 174.831 174.831 174.710 0.121 RESID 8 (G): CA 45.409 45.409 44.995 0.415 RESID 8 (G): H 7.669 7.669 7.805 -0.136 RESID 9 (G): N 109.185 109.185 108.918 0.267 RESID 9 (G): C 173.522 173.522 172.757 0.765 RESID 9 (G): CA 44.078 44.078 44.063 0.014 RESID 9 (G): H 7.501 7.501 7.758 -0.257 RESID 10 (T): N 109.837 109.837 111.491 -1.654 RESID 10 (T): HA 5.220 5.220 4.726 0.494 RESID 10 (T): CA 60.357 60.357 60.666 -0.309 RESID 10 (T): CB 72.680 72.680 71.021 1.659 RESID 10 (T): H 8.115 8.115 8.002 0.113 RESID 11 (E): N 121.356 121.356 123.011 -1.655 RESID 11 (E): HA 4.626 4.626 4.758 -0.132 RESID 11 (E): C 174.150 174.150 175.325 -1.175 RESID 11 (E): CA 54.669 54.669 54.381 0.288 RESID 11 (E): CB 33.344 33.344 32.990 0.354 RESID 11 (E): H 9.133 9.133 9.242 -0.109 RESID 12 (E): N 125.546 125.546 122.227 3.319 RESID 12 (E): HA 4.466 4.466 4.526 -0.060 RESID 12 (E): C 176.388 176.388 176.103 0.285 RESID 12 (E): CA 55.607 55.607 56.324 -0.717 RESID 12 (E): CB 29.840 29.840 29.912 -0.072 RESID 12 (E): H 8.710 8.710 8.608 0.102 RESID 13 (C): N 125.853 125.853 125.047 0.806 RESID 13 (C): HA 4.917 4.917 4.799 0.118 RESID 13 (C): CA 52.626 52.626 58.928 -6.302 RESID 13 (C): CB 37.284 37.284 27.244 10.040 RESID 13 (C): H 8.840 8.840 8.610 0.230 RESID 14 (I): N 127.700 127.700 127.354 0.346 RESID 14 (I): HA 4.292 4.292 4.293 -0.001 RESID 14 (I): CA 60.386 60.386 59.627 0.759 RESID 14 (I): H 8.387 8.387 8.756 -0.369 RESID 15 (P): HA 4.429 4.429 4.343 0.086 RESID 15 (P): CA 63.787 63.787 63.421 0.366 RESID 15 (P): CB 32.406 32.406 30.239 2.167 RESID 16 (G): N 111.774 111.774 110.508 1.266 RESID 16 (G): CA 46.034 46.034 45.340 0.694 RESID 16 (G): H 8.752 8.752 8.534 0.218 RESID 17 (I): N 118.758 118.758 120.839 -2.081 RESID 17 (I): HA 3.970 3.970 4.090 -0.120 RESID 17 (I): CA 62.088 62.088 62.212 -0.124 RESID 17 (I): CB 39.291 39.291 39.244 0.047 RESID 17 (I): H 7.527 7.527 7.198 0.329 RESID 18 (Y): HA 4.700 4.700 4.838 -0.138 RESID 18 (Y): CA 57.373 57.373 56.287 1.086 RESID 18 (Y): CB 39.765 39.765 38.952 0.813 RESID 19 (N): N 118.488 118.488 121.111 -2.623 RESID 19 (N): HA 4.748 4.748 4.908 -0.160 RESID 19 (N): C 174.728 174.728 174.831 -0.103 RESID 19 (N): CA 52.796 52.796 53.354 -0.558 RESID 19 (N): CB 39.389 39.389 41.266 -1.877 RESID 19 (N): H 8.512 8.512 9.125 -0.613 RESID 20 (V): N 114.324 114.324 115.911 -1.587 RESID 20 (V): HA 4.687 4.687 4.760 -0.073 RESID 20 (V): C 173.641 173.641 174.227 -0.586 RESID 20 (V): CA 60.122 60.122 60.224 -0.102 RESID 20 (V): CB 36.941 36.941 35.338 1.603 RESID 20 (V): H 8.064 8.064 7.922 0.142 RESID 21 (C): N 117.375 117.375 116.012 1.363 RESID 21 (C): HA 5.531 5.531 4.831 0.700 RESID 21 (C): C 169.343 169.343 172.543 -3.200 RESID 21 (C): CA 52.500 52.500 58.244 -5.744 RESID 21 (C): CB 38.420 38.420 29.774 8.646 RESID 21 (C): H 9.308 9.308 8.414 0.894 RESID 22 (V): N 118.966 118.966 120.993 -2.027 RESID 22 (V): HA 5.479 5.479 4.439 1.040 RESID 22 (V): CA 60.604 60.604 61.001 -0.397 RESID 22 (V): CB 36.237 36.237 35.261 0.976 RESID 22 (V): H 9.168 9.168 8.071 1.097 RESID 23 (H): N 127.041 127.041 126.161 0.880 RESID 23 (H): HA 5.515 5.515 4.764 0.751 RESID 23 (H): CA 54.238 54.238 54.361 -0.124 RESID 23 (H): CB 34.402 34.402 31.774 2.628 RESID 23 (H): H 9.214 9.214 8.491 0.723 RESID 24 (Y): N 132.376 132.376 129.744 2.632 RESID 24 (Y): HA 4.623 4.623 4.455 0.168 RESID 24 (Y): CA 56.650 56.650 57.066 -0.416 RESID 24 (Y): CB 41.048 41.048 39.347 1.701 RESID 24 (Y): H 8.967 8.967 8.816 0.151 RESID 25 (K): HA 4.829 4.829 4.428 0.401 RESID 25 (K): C 173.479 173.479 174.636 -1.157 RESID 25 (K): CA 56.248 56.248 55.035 1.212 RESID 25 (K): CB 36.269 36.269 34.364 1.905 RESID 25 (K): H 8.028 8.028 8.112 -0.084 RESID 26 (S): N 125.633 125.633 121.246 4.387 RESID 26 (S): HA 4.959 4.959 4.708 0.251 RESID 26 (S): C 174.081 174.081 173.878 0.203 RESID 26 (S): CA 56.012 56.012 57.200 -1.188 RESID 26 (S): CB 66.581 66.581 65.926 0.655 RESID 26 (S): H 9.314 9.314 8.436 0.878 RESID 27 (E): N 118.790 118.790 120.529 -1.739 RESID 27 (E): HA 4.076 4.076 4.218 -0.142 RESID 27 (E): CA 59.149 59.149 58.198 0.951 RESID 27 (E): CB 29.512 29.512 29.941 -0.429 RESID 27 (E): H 8.848 8.848 8.583 0.265 RESID 28 (D): N 114.555 114.555 119.498 -4.943 RESID 28 (D): HA 4.818 4.818 4.689 0.129 RESID 28 (D): C 175.500 175.500 175.321 0.179 RESID 28 (D): CA 54.565 54.565 54.852 -0.287 RESID 28 (D): CB 43.282 43.282 41.457 1.825 RESID 28 (D): H 8.145 8.145 8.270 -0.125 RESID 29 (E): N 119.483 119.483 116.894 2.589 RESID 29 (E): HA 4.785 4.785 4.602 0.183 RESID 29 (E): C 173.282 173.282 174.162 -0.880 RESID 29 (E): CA 55.671 55.671 55.428 0.243 RESID 29 (E): CB 33.870 33.870 32.928 0.942 RESID 29 (E): H 7.774 7.774 7.900 -0.126 RESID 30 (E): N 122.376 122.376 120.638 1.738 RESID 30 (E): HA 5.483 5.483 4.921 0.562 RESID 30 (E): C 174.486 174.486 174.300 0.186 RESID 30 (E): CA 55.052 55.052 56.212 -1.160 RESID 30 (E): CB 32.853 32.853 32.464 0.389 RESID 30 (E): H 8.419 8.419 8.619 -0.200 RESID 31 (Y): N 119.914 119.914 121.411 -1.497 RESID 31 (Y): HA 4.990 4.990 4.989 0.001 RESID 31 (Y): C 173.240 173.240 172.824 0.416 RESID 31 (Y): CA 57.358 57.358 56.574 0.784 RESID 31 (Y): CB 40.759 40.759 40.509 0.250 RESID 31 (Y): H 9.089 9.089 8.668 0.421 RESID 32 (K): N 121.363 121.363 120.460 0.903 RESID 32 (K): HA 5.456 5.456 4.797 0.659 RESID 32 (K): CA 55.934 55.934 55.969 -0.035 RESID 32 (K): CB 37.342 37.342 35.891 1.451 RESID 32 (K): H 8.643 8.643 8.504 0.139 RESID 33 (S): N 113.477 113.477 117.132 -3.655 RESID 33 (S): HA 4.599 4.599 4.774 -0.175 RESID 33 (S): C 174.210 174.210 172.502 1.708 RESID 33 (S): CA 58.123 58.123 58.203 -0.080 RESID 33 (S): CB 66.263 66.263 65.427 0.836 RESID 33 (S): H 8.151 8.151 8.173 -0.022 RESID 34 (C): N 118.998 118.998 122.309 -3.311 RESID 34 (C): HA 5.294 5.294 4.570 0.724 RESID 34 (C): C 175.636 175.636 173.331 2.305 RESID 34 (C): CA 58.728 58.728 59.367 -0.639 RESID 34 (C): CB 45.514 45.514 29.980 15.534 RESID 34 (C): H 8.652 8.652 8.705 -0.053 RESID 35 (G): N 112.013 112.013 108.421 3.592 RESID 35 (G): CA 45.922 45.922 45.947 -0.025 RESID 35 (G): H 9.451 9.451 8.466 0.985 RESID 36 (I): N 118.738 118.738 119.357 -0.619 RESID 36 (I): HA 4.851 4.851 4.734 0.117 RESID 36 (I): CA 59.877 59.877 58.843 1.034 RESID 36 (I): H 8.576 8.576 7.962 0.614 RESID 37 (Q): HA 3.947 3.947 3.839 0.108 RESID 37 (Q): CB 28.265 28.265 28.162 0.103 RESID 38 (E): N 117.838 117.838 117.107 0.731 RESID 38 (E): HA 4.054 4.054 4.089 -0.035 RESID 38 (E): C 177.610 177.610 177.255 0.355 RESID 38 (E): CA 59.831 59.831 58.626 1.205 RESID 38 (E): H 9.140 9.140 8.584 0.556 RESID 39 (E): N 117.727 117.727 117.047 0.680 RESID 39 (E): HA 4.362 4.362 4.280 0.082 RESID 39 (E): C 177.387 177.387 178.835 -1.448 RESID 39 (E): CA 57.157 57.157 58.591 -1.434 RESID 39 (E): CB 29.808 29.808 30.198 -0.390 RESID 39 (E): H 7.933 7.933 7.891 0.042 RESID 40 (C): N 117.847 117.847 119.828 -1.981 RESID 40 (C): HA 4.372 4.372 4.230 0.142 RESID 40 (C): C 174.430 174.430 176.919 -2.489 RESID 40 (C): CA 58.787 58.787 62.879 -4.092 RESID 40 (C): CB 44.304 44.304 25.953 18.351 RESID 40 (C): H 7.745 7.745 8.736 -0.991 RESID 41 (E): N 120.521 120.521 119.478 1.043 RESID 41 (E): HA 4.338 4.338 4.079 0.259 RESID 41 (E): CA 56.224 56.224 57.936 -1.712 RESID 41 (E): CB 31.100 31.100 29.193 1.907 RESID 41 (E): H 7.680 7.680 7.814 -0.134 RESID 42 (D): N 121.236 121.236 119.882 1.354 RESID 42 (D): HA 4.592 4.592 4.366 0.226 RESID 42 (D): CA 54.574 54.574 56.464 -1.890 RESID 42 (D): CB 41.194 41.194 40.800 0.394 RESID 42 (D): H 8.254 8.254 7.991 0.263 RESID 43 (A): N 124.610 124.610 122.592 2.018 RESID 43 (A): HA 4.480 4.480 4.362 0.118 RESID 43 (A): CA 51.986 51.986 51.688 0.298 RESID 43 (A): CB 20.651 20.651 18.011 2.640 RESID 43 (A): H 8.104 8.104 7.361 0.743 RESID 44 (E): N 121.280 121.280 124.343 -3.063 RESID 44 (E): HA 4.227 4.227 4.147 0.080 RESID 44 (E): CA 57.213 57.213 57.321 -0.108 RESID 44 (E): H 8.565 8.565 7.974 0.591 RESID 45 (G): N 111.878 111.878 110.896 0.982 RESID 45 (G): CA 45.797 45.797 44.538 1.259 RESID 45 (G): H 8.749 8.749 8.825 -0.076 RESID 46 (A): N 122.249 122.249 123.146 -0.897 RESID 46 (A): HA 4.556 4.556 4.722 -0.166 RESID 46 (A): CA 51.249 51.249 51.696 -0.447 RESID 46 (A): CB 21.348 21.348 20.435 0.913 RESID 46 (A): H 7.818 7.818 7.566 0.252 RESID 47 (T): N 116.571 116.571 115.596 0.975 RESID 47 (T): HA 4.305 4.305 4.539 -0.234 RESID 47 (T): CA 61.924 61.924 61.883 0.041 RESID 47 (T): H 8.387 8.387 8.257 0.130 RESID 48 (V): N 127.683 127.683 125.565 2.118 RESID 48 (V): HA 4.633 4.633 4.242 0.391 RESID 48 (V): CB 34.335 34.335 32.326 2.009 RESID 48 (V): H 8.695 8.695 8.399 0.296 RESID 49 (L): N 129.662 129.662 128.356 1.306 RESID 49 (L): HA 4.722 4.722 4.691 0.031 RESID 49 (L): CA 53.810 53.810 54.428 -0.618 RESID 49 (L): CB 44.590 44.590 44.751 -0.161 RESID 49 (L): H 8.594 8.594 8.306 0.288 RESID 50 (C): N 123.551 123.551 123.877 -0.326 RESID 50 (C): HA 5.739 5.739 4.775 0.964 RESID 50 (C): CA 54.289 54.289 57.535 -3.245 RESID 50 (C): CB 46.424 46.424 28.466 17.958 RESID 50 (C): H 8.910 8.910 8.281 0.629 RESID 51 (C): N 119.604 119.604 126.039 -6.435 RESID 51 (C): HA 5.369 5.369 4.859 0.510 RESID 51 (C): CA 51.599 51.599 55.755 -4.156 RESID 51 (C): CB 45.504 45.504 27.618 17.886 RESID 51 (C): H 9.281 9.281 8.956 0.325 RESID 52 (P): HA 4.978 4.978 4.313 0.665 RESID 52 (P): C 175.082 175.082 176.665 -1.583 RESID 52 (P): CA 64.434 64.434 63.719 0.715 RESID 52 (P): CB 32.434 32.434 32.031 0.403 RESID 53 (E): N 121.348 121.348 119.916 1.432 RESID 53 (E): HA 4.551 4.551 4.367 0.184 RESID 53 (E): C 174.317 174.317 174.706 -0.389 RESID 53 (E): CA 55.705 55.705 54.882 0.823 RESID 53 (E): CB 32.075 32.075 30.621 1.454 RESID 53 (E): H 7.232 7.232 7.888 -0.656 RESID 54 (D): N 118.893 118.893 119.047 -0.154 RESID 54 (D): HA 4.870 4.870 4.697 0.173 RESID 54 (D): C 177.950 177.950 175.994 1.956 RESID 54 (D): CA 55.550 55.550 53.802 1.748 RESID 54 (D): CB 41.587 41.587 41.795 -0.208 RESID 54 (D): H 8.230 8.230 8.384 -0.154 RESID 55 (L): N 113.945 113.945 119.919 -5.974 RESID 55 (L): HA 3.690 3.690 3.833 -0.143 RESID 55 (L): C 176.734 176.734 176.562 0.172 RESID 55 (L): CA 55.646 55.646 55.395 0.251 RESID 55 (L): CB 37.694 37.694 39.424 -1.730 RESID 55 (L): H 9.462 9.462 8.899 0.563 RESID 56 (C): N 112.784 112.784 118.508 -5.724 RESID 56 (C): HA 4.514 4.514 4.499 0.015 RESID 56 (C): CA 56.921 56.921 57.957 -1.036 RESID 56 (C): CB 46.728 46.728 27.975 18.753 RESID 56 (C): H 7.647 7.647 9.002 -1.355 N HA C CA CB H RESID 3 (C): -1.146 -0.001 -0.098 -5.829 ----- -0.236 RESID 4 (N): -1.513 0.199 ----- 0.202 -0.400 0.624 RESID 5 (T): 0.260 0.071 0.682 0.646 -2.086 -0.390 RESID 6 (L): 2.781 -0.330 ----- 0.471 1.005 0.204 RESID 7 (D): -3.373 0.016 -0.534 -0.912 -0.762 0.280 RESID 8 (G): -0.620 ----- 0.121 0.415 ----- -0.136 RESID 9 (G): 0.267 ----- 0.765 0.014 ----- -0.257 RESID 10 (T): -1.654 0.494 ----- -0.309 1.659 0.113 RESID 11 (E): -1.655 -0.132 -1.175 0.288 0.354 -0.109 RESID 12 (E): 3.319 -0.060 0.285 -0.717 -0.072 0.102 RESID 13 (C): 0.806 0.118 ----- -6.302 10.040 0.230 RESID 14 (I): 0.346 -0.001 ----- 0.759 ----- -0.369 RESID 15 (P): ----- 0.086 ----- 0.366 2.167 ----- RESID 16 (G): 1.266 ----- ----- 0.694 ----- 0.218 RESID 17 (I): -2.081 -0.120 ----- -0.124 0.047 0.329 RESID 18 (Y): ----- -0.138 ----- 1.086 0.813 ----- RESID 19 (N): -2.623 -0.160 -0.103 -0.558 -1.877 -0.613 RESID 20 (V): -1.587 -0.073 -0.586 -0.102 1.603 0.142 RESID 21 (C): 1.363 0.700 -3.200 -5.744 8.646 0.894 RESID 22 (V): -2.027 1.040 ----- -0.397 0.976 1.097 RESID 23 (H): 0.880 0.751 ----- -0.124 2.628 0.723 RESID 24 (Y): 2.632 0.168 ----- -0.416 1.701 0.151 RESID 25 (K): ----- 0.401 -1.157 1.212 1.905 -0.084 RESID 26 (S): 4.387 0.251 0.203 -1.188 0.655 0.878 RESID 27 (E): -1.739 -0.142 ----- 0.951 -0.429 0.265 RESID 28 (D): -4.943 0.129 0.179 -0.287 1.825 -0.125 RESID 29 (E): 2.589 0.183 -0.880 0.243 0.942 -0.126 RESID 30 (E): 1.738 0.562 0.186 -1.160 0.389 -0.200 RESID 31 (Y): -1.497 0.001 0.416 0.784 0.250 0.421 RESID 32 (K): 0.903 0.659 ----- -0.035 1.451 0.139 RESID 33 (S): -3.655 -0.175 1.708 -0.080 0.836 -0.022 RESID 34 (C): -3.311 0.724 2.305 -0.639 15.534 -0.053 RESID 35 (G): 3.592 ----- ----- -0.025 ----- 0.985 RESID 36 (I): -0.619 0.117 ----- 1.034 ----- 0.614 RESID 37 (Q): ----- 0.108 ----- ----- 0.103 ----- RESID 38 (E): 0.731 -0.035 0.355 1.205 ----- 0.556 RESID 39 (E): 0.680 0.082 -1.448 -1.434 -0.390 0.042 RESID 40 (C): -1.981 0.142 -2.489 -4.092 18.351 -0.991 RESID 41 (E): 1.043 0.259 ----- -1.712 1.907 -0.134 RESID 42 (D): 1.354 0.226 ----- -1.890 0.394 0.263 RESID 43 (A): 2.018 0.118 ----- 0.298 2.640 0.743 RESID 44 (E): -3.063 0.080 ----- -0.108 ----- 0.591 RESID 45 (G): 0.982 ----- ----- 1.259 ----- -0.076 RESID 46 (A): -0.897 -0.166 ----- -0.447 0.913 0.252 RESID 47 (T): 0.975 -0.234 ----- 0.041 ----- 0.130 RESID 48 (V): 2.118 0.391 ----- ----- 2.009 0.296 RESID 49 (L): 1.306 0.031 ----- -0.618 -0.161 0.288 RESID 50 (C): -0.326 0.964 ----- -3.245 17.958 0.629 RESID 51 (C): -6.435 0.510 ----- -4.156 17.886 0.325 RESID 52 (P): ----- 0.665 -1.583 0.715 0.403 ----- RESID 53 (E): 1.432 0.184 -0.389 0.823 1.454 -0.656 RESID 54 (D): -0.154 0.173 1.956 1.748 -0.208 -0.154 RESID 55 (L): -5.974 -0.143 0.172 0.251 -1.730 0.563 RESID 56 (C): -5.724 0.015 ----- -1.036 18.753 -1.355 DATA CS_STAT_INFO N RMS: 2.589 ppm Count: 50 Average Difference: 0.274 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 60 Average Difference: -0.180 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 26 Average Difference: 0.170 +/- 1.237 ppm DATA CS_STAT_INFO CA RMS: 1.858 ppm Count: 53 Average Difference: 0.553 +/- 1.791 ppm DATA CS_STAT_INFO CB RMS: 6.419 ppm Count: 44 Average Difference: -2.930 +/- 5.777 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 51 Average Difference: -0.136 +/- 0.476 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.317 5.346 RESID 2 (Q): HA 5.398 5.398 4.962 0.436 RESID 2 (Q): C 174.668 174.668 174.824 -0.156 RESID 2 (Q): CA 53.772 53.772 55.017 -1.244 RESID 2 (Q): CB 32.023 32.023 33.099 -1.076 RESID 2 (Q): H 8.383 8.383 8.504 -0.121 RESID 3 (C): N 118.829 118.829 120.307 -1.478 RESID 3 (C): HA 5.146 5.146 5.129 0.017 RESID 3 (C): C 174.118 174.118 174.008 0.110 RESID 3 (C): CA 51.967 51.967 57.891 -5.924 RESID 3 (C): H 9.023 9.023 9.301 -0.278 RESID 4 (N): N 119.446 119.446 120.543 -1.097 RESID 4 (N): HA 5.032 5.032 4.873 0.159 RESID 4 (N): CA 54.360 54.360 53.953 0.407 RESID 4 (N): CB 39.627 39.627 40.137 -0.510 RESID 4 (N): H 9.225 9.225 8.795 0.430 RESID 5 (T): N 109.185 109.185 109.133 0.052 RESID 5 (T): HA 4.934 4.934 4.859 0.075 RESID 5 (T): C 176.984 176.984 176.316 0.668 RESID 5 (T): CA 60.188 60.188 59.576 0.612 RESID 5 (T): CB 70.286 70.286 72.348 -2.062 RESID 5 (T): H 7.823 7.823 8.161 -0.338 RESID 6 (L): N 123.023 123.023 121.697 1.326 RESID 6 (L): HA 3.973 3.973 4.352 -0.379 RESID 6 (L): CA 57.624 57.624 57.654 -0.030 RESID 6 (L): CB 42.892 42.892 41.743 1.149 RESID 6 (L): H 8.958 8.958 8.835 0.123 RESID 7 (D): N 115.117 115.117 118.792 -3.675 RESID 7 (D): HA 4.534 4.534 4.582 -0.048 RESID 7 (D): C 176.415 176.415 177.191 -0.776 RESID 7 (D): CA 53.740 53.740 53.939 -0.199 RESID 7 (D): CB 40.155 40.155 40.614 -0.459 RESID 7 (D): H 8.258 8.258 7.812 0.446 RESID 8 (G): N 106.811 106.811 106.023 0.788 RESID 8 (G): C 174.831 174.831 174.791 0.040 RESID 8 (G): CA 45.409 45.409 44.991 0.418 RESID 8 (G): H 7.669 7.669 7.777 -0.108 RESID 9 (G): N 109.185 109.185 108.792 0.393 RESID 9 (G): C 173.522 173.522 172.520 1.002 RESID 9 (G): CA 44.078 44.078 44.218 -0.140 RESID 9 (G): H 7.501 7.501 7.758 -0.257 RESID 10 (T): N 109.837 109.837 111.177 -1.340 RESID 10 (T): HA 5.220 5.220 4.726 0.494 RESID 10 (T): CA 60.357 60.357 60.666 -0.309 RESID 10 (T): CB 72.680 72.680 71.193 1.487 RESID 10 (T): H 8.115 8.115 8.025 0.090 RESID 11 (E): N 121.356 121.356 122.814 -1.458 RESID 11 (E): HA 4.626 4.626 4.797 -0.171 RESID 11 (E): C 174.150 174.150 175.296 -1.146 RESID 11 (E): CA 54.669 54.669 54.178 0.491 RESID 11 (E): CB 33.344 33.344 33.444 -0.100 RESID 11 (E): H 9.133 9.133 9.257 -0.124 RESID 12 (E): N 125.546 125.546 120.713 4.833 RESID 12 (E): HA 4.466 4.466 4.517 -0.051 RESID 12 (E): C 176.388 176.388 176.005 0.383 RESID 12 (E): CA 55.607 55.607 55.249 0.358 RESID 12 (E): CB 29.840 29.840 30.105 -0.265 RESID 12 (E): H 8.710 8.710 8.591 0.119 RESID 13 (C): N 125.853 125.853 124.619 1.234 RESID 13 (C): HA 4.917 4.917 4.868 0.049 RESID 13 (C): CA 52.626 52.626 59.033 -6.407 RESID 13 (C): CB 37.284 37.284 26.727 10.557 RESID 13 (C): H 8.840 8.840 8.318 0.522 RESID 14 (I): N 127.700 127.700 123.645 4.055 RESID 14 (I): HA 4.292 4.292 4.512 -0.220 RESID 14 (I): CA 60.386 60.386 58.618 1.768 RESID 14 (I): H 8.387 8.387 8.451 -0.064 RESID 15 (P): HA 4.429 4.429 4.369 0.060 RESID 15 (P): CA 63.787 63.787 63.347 0.440 RESID 15 (P): CB 32.406 32.406 30.018 2.388 RESID 16 (G): N 111.774 111.774 111.105 0.669 RESID 16 (G): CA 46.034 46.034 45.861 0.173 RESID 16 (G): H 8.752 8.752 8.302 0.450 RESID 17 (I): N 118.758 118.758 121.166 -2.408 RESID 17 (I): HA 3.970 3.970 4.175 -0.205 RESID 17 (I): CA 62.088 62.088 61.493 0.595 RESID 17 (I): CB 39.291 39.291 38.382 0.909 RESID 17 (I): H 7.527 7.527 7.736 -0.209 RESID 18 (Y): HA 4.700 4.700 4.800 -0.100 RESID 18 (Y): CA 57.373 57.373 55.365 2.008 RESID 18 (Y): CB 39.765 39.765 37.032 2.732 RESID 19 (N): N 118.488 118.488 120.215 -1.727 RESID 19 (N): HA 4.748 4.748 4.869 -0.121 RESID 19 (N): C 174.728 174.728 175.161 -0.433 RESID 19 (N): CA 52.796 52.796 53.536 -0.740 RESID 19 (N): CB 39.389 39.389 40.903 -1.514 RESID 19 (N): H 8.512 8.512 8.865 -0.353 RESID 20 (V): N 114.324 114.324 115.485 -1.161 RESID 20 (V): HA 4.687 4.687 4.563 0.124 RESID 20 (V): C 173.641 173.641 174.031 -0.390 RESID 20 (V): CA 60.122 60.122 60.230 -0.108 RESID 20 (V): CB 36.941 36.941 35.251 1.690 RESID 20 (V): H 8.064 8.064 7.966 0.098 RESID 21 (C): N 117.375 117.375 116.689 0.686 RESID 21 (C): HA 5.531 5.531 4.828 0.703 RESID 21 (C): C 169.343 169.343 172.702 -3.359 RESID 21 (C): CA 52.500 52.500 57.885 -5.385 RESID 21 (C): CB 38.420 38.420 30.212 8.208 RESID 21 (C): H 9.308 9.308 8.226 1.082 RESID 22 (V): N 118.966 118.966 120.999 -2.033 RESID 22 (V): HA 5.479 5.479 4.455 1.024 RESID 22 (V): CA 60.604 60.604 61.383 -0.779 RESID 22 (V): CB 36.237 36.237 34.747 1.490 RESID 22 (V): H 9.168 9.168 8.013 1.155 RESID 23 (H): N 127.041 127.041 126.613 0.428 RESID 23 (H): HA 5.515 5.515 4.761 0.754 RESID 23 (H): CA 54.238 54.238 54.369 -0.131 RESID 23 (H): CB 34.402 34.402 31.532 2.870 RESID 23 (H): H 9.214 9.214 8.537 0.677 RESID 24 (Y): N 132.376 132.376 129.565 2.811 RESID 24 (Y): HA 4.623 4.623 4.471 0.152 RESID 24 (Y): CA 56.650 56.650 57.109 -0.459 RESID 24 (Y): CB 41.048 41.048 39.590 1.458 RESID 24 (Y): H 8.967 8.967 8.734 0.233 RESID 25 (K): HA 4.829 4.829 4.431 0.398 RESID 25 (K): C 173.479 173.479 174.933 -1.454 RESID 25 (K): CA 56.248 56.248 55.389 0.859 RESID 25 (K): CB 36.269 36.269 34.327 1.942 RESID 25 (K): H 8.028 8.028 8.199 -0.171 RESID 26 (S): N 125.633 125.633 120.884 4.749 RESID 26 (S): HA 4.959 4.959 4.656 0.303 RESID 26 (S): C 174.081 174.081 173.489 0.592 RESID 26 (S): CA 56.012 56.012 57.258 -1.246 RESID 26 (S): CB 66.581 66.581 65.578 1.003 RESID 26 (S): H 9.314 9.314 8.474 0.840 RESID 27 (E): N 118.790 118.790 121.304 -2.514 RESID 27 (E): HA 4.076 4.076 4.219 -0.143 RESID 27 (E): CA 59.149 59.149 58.116 1.033 RESID 27 (E): CB 29.512 29.512 29.790 -0.278 RESID 27 (E): H 8.848 8.848 8.620 0.228 RESID 28 (D): N 114.555 114.555 119.275 -4.720 RESID 28 (D): HA 4.818 4.818 4.693 0.125 RESID 28 (D): C 175.500 175.500 175.722 -0.222 RESID 28 (D): CA 54.565 54.565 54.844 -0.279 RESID 28 (D): CB 43.282 43.282 41.486 1.796 RESID 28 (D): H 8.145 8.145 8.364 -0.219 RESID 29 (E): N 119.483 119.483 117.918 1.565 RESID 29 (E): HA 4.785 4.785 4.594 0.191 RESID 29 (E): C 173.282 173.282 173.952 -0.670 RESID 29 (E): CA 55.671 55.671 55.504 0.167 RESID 29 (E): CB 33.870 33.870 32.550 1.320 RESID 29 (E): H 7.774 7.774 7.949 -0.175 RESID 30 (E): N 122.376 122.376 121.391 0.985 RESID 30 (E): HA 5.483 5.483 4.870 0.613 RESID 30 (E): C 174.486 174.486 174.717 -0.231 RESID 30 (E): CA 55.052 55.052 56.008 -0.956 RESID 30 (E): CB 32.853 32.853 32.127 0.727 RESID 30 (E): H 8.419 8.419 8.621 -0.202 RESID 31 (Y): N 119.914 119.914 121.938 -2.024 RESID 31 (Y): HA 4.990 4.990 4.976 0.014 RESID 31 (Y): C 173.240 173.240 173.022 0.218 RESID 31 (Y): CA 57.358 57.358 56.272 1.086 RESID 31 (Y): CB 40.759 40.759 41.211 -0.452 RESID 31 (Y): H 9.089 9.089 8.636 0.453 RESID 32 (K): N 121.363 121.363 120.362 1.001 RESID 32 (K): HA 5.456 5.456 4.876 0.580 RESID 32 (K): CA 55.934 55.934 56.084 -0.150 RESID 32 (K): CB 37.342 37.342 35.863 1.479 RESID 32 (K): H 8.643 8.643 8.539 0.104 RESID 33 (S): N 113.477 113.477 117.332 -3.855 RESID 33 (S): HA 4.599 4.599 4.745 -0.146 RESID 33 (S): C 174.210 174.210 172.332 1.878 RESID 33 (S): CA 58.123 58.123 58.084 0.039 RESID 33 (S): CB 66.263 66.263 65.305 0.958 RESID 33 (S): H 8.151 8.151 8.171 -0.020 RESID 34 (C): N 118.998 118.998 121.723 -2.725 RESID 34 (C): HA 5.294 5.294 4.590 0.704 RESID 34 (C): C 175.636 175.636 173.388 2.248 RESID 34 (C): CA 58.728 58.728 59.212 -0.484 RESID 34 (C): CB 45.514 45.514 29.964 15.550 RESID 34 (C): H 8.652 8.652 8.503 0.149 RESID 35 (G): N 112.013 112.013 108.318 3.695 RESID 35 (G): CA 45.922 45.922 46.242 -0.320 RESID 35 (G): H 9.451 9.451 8.565 0.886 RESID 36 (I): N 118.738 118.738 120.070 -1.332 RESID 36 (I): HA 4.851 4.851 4.616 0.235 RESID 36 (I): CA 59.877 59.877 59.528 0.349 RESID 36 (I): H 8.576 8.576 7.939 0.637 RESID 37 (Q): HA 3.947 3.947 3.839 0.108 RESID 37 (Q): CB 28.265 28.265 28.018 0.247 RESID 38 (E): N 117.838 117.838 117.723 0.115 RESID 38 (E): HA 4.054 4.054 4.056 -0.002 RESID 38 (E): C 177.610 177.610 177.815 -0.205 RESID 38 (E): CA 59.831 59.831 59.200 0.631 RESID 38 (E): H 9.140 9.140 8.806 0.334 RESID 39 (E): N 117.727 117.727 117.733 -0.006 RESID 39 (E): HA 4.362 4.362 4.224 0.138 RESID 39 (E): C 177.387 177.387 179.245 -1.858 RESID 39 (E): CA 57.157 57.157 58.417 -1.260 RESID 39 (E): CB 29.808 29.808 30.175 -0.367 RESID 39 (E): H 7.933 7.933 7.805 0.128 RESID 40 (C): N 117.847 117.847 119.887 -2.040 RESID 40 (C): HA 4.372 4.372 4.239 0.133 RESID 40 (C): C 174.430 174.430 176.952 -2.522 RESID 40 (C): CA 58.787 58.787 63.236 -4.449 RESID 40 (C): CB 44.304 44.304 26.135 18.169 RESID 40 (C): H 7.745 7.745 8.659 -0.914 RESID 41 (E): N 120.521 120.521 119.228 1.293 RESID 41 (E): HA 4.338 4.338 4.109 0.229 RESID 41 (E): CA 56.224 56.224 58.018 -1.794 RESID 41 (E): CB 31.100 31.100 29.425 1.675 RESID 41 (E): H 7.680 7.680 8.207 -0.527 RESID 42 (D): N 121.236 121.236 119.245 1.991 RESID 42 (D): HA 4.592 4.592 4.419 0.173 RESID 42 (D): CA 54.574 54.574 55.825 -1.250 RESID 42 (D): CB 41.194 41.194 40.989 0.205 RESID 42 (D): H 8.254 8.254 7.647 0.607 RESID 43 (A): N 124.610 124.610 122.618 1.992 RESID 43 (A): HA 4.480 4.480 4.227 0.253 RESID 43 (A): CA 51.986 51.986 52.762 -0.776 RESID 43 (A): CB 20.651 20.651 19.505 1.146 RESID 43 (A): H 8.104 8.104 7.346 0.758 RESID 44 (E): N 121.280 121.280 123.152 -1.872 RESID 44 (E): HA 4.227 4.227 4.361 -0.134 RESID 44 (E): CA 57.213 57.213 56.428 0.784 RESID 44 (E): H 8.565 8.565 8.348 0.217 RESID 45 (G): N 111.878 111.878 115.202 -3.324 RESID 45 (G): CA 45.797 45.797 44.849 0.948 RESID 45 (G): H 8.749 8.749 8.833 -0.084 RESID 46 (A): N 122.249 122.249 125.124 -2.875 RESID 46 (A): HA 4.556 4.556 4.411 0.145 RESID 46 (A): CA 51.249 51.249 52.349 -1.100 RESID 46 (A): CB 21.348 21.348 19.598 1.750 RESID 46 (A): H 7.818 7.818 8.089 -0.271 RESID 47 (T): N 116.571 116.571 115.444 1.127 RESID 47 (T): HA 4.305 4.305 4.502 -0.197 RESID 47 (T): CA 61.924 61.924 61.259 0.665 RESID 47 (T): H 8.387 8.387 8.170 0.217 RESID 48 (V): N 127.683 127.683 126.560 1.123 RESID 48 (V): HA 4.633 4.633 4.291 0.342 RESID 48 (V): CB 34.335 34.335 32.243 2.092 RESID 48 (V): H 8.695 8.695 8.436 0.259 RESID 49 (L): N 129.662 129.662 128.536 1.126 RESID 49 (L): HA 4.722 4.722 4.668 0.054 RESID 49 (L): CA 53.810 53.810 54.334 -0.524 RESID 49 (L): CB 44.590 44.590 44.975 -0.385 RESID 49 (L): H 8.594 8.594 8.370 0.224 RESID 50 (C): N 123.551 123.551 123.146 0.405 RESID 50 (C): HA 5.739 5.739 4.936 0.803 RESID 50 (C): CA 54.289 54.289 57.440 -3.151 RESID 50 (C): CB 46.424 46.424 28.584 17.840 RESID 50 (C): H 8.910 8.910 8.308 0.602 RESID 51 (C): N 119.604 119.604 125.956 -6.352 RESID 51 (C): HA 5.369 5.369 4.863 0.506 RESID 51 (C): CA 51.599 51.599 55.732 -4.133 RESID 51 (C): CB 45.504 45.504 27.771 17.733 RESID 51 (C): H 9.281 9.281 9.000 0.281 RESID 52 (P): HA 4.978 4.978 4.343 0.635 RESID 52 (P): C 175.082 175.082 176.480 -1.398 RESID 52 (P): CA 64.434 64.434 63.675 0.759 RESID 52 (P): CB 32.434 32.434 32.306 0.128 RESID 53 (E): N 121.348 121.348 119.252 2.096 RESID 53 (E): HA 4.551 4.551 4.386 0.165 RESID 53 (E): C 174.317 174.317 175.296 -0.979 RESID 53 (E): CA 55.705 55.705 55.562 0.143 RESID 53 (E): CB 32.075 32.075 30.755 1.320 RESID 53 (E): H 7.232 7.232 7.768 -0.536 RESID 54 (D): N 118.893 118.893 117.886 1.007 RESID 54 (D): HA 4.870 4.870 4.571 0.299 RESID 54 (D): C 177.950 177.950 176.312 1.638 RESID 54 (D): CA 55.550 55.550 53.216 2.334 RESID 54 (D): CB 41.587 41.587 41.575 0.012 RESID 54 (D): H 8.230 8.230 8.400 -0.170 RESID 55 (L): N 113.945 113.945 118.628 -4.683 RESID 55 (L): HA 3.690 3.690 3.838 -0.148 RESID 55 (L): C 176.734 176.734 176.547 0.187 RESID 55 (L): CA 55.646 55.646 55.340 0.306 RESID 55 (L): CB 37.694 37.694 39.500 -1.806 RESID 55 (L): H 9.462 9.462 8.760 0.702 RESID 56 (C): N 112.784 112.784 119.059 -6.275 RESID 56 (C): HA 4.514 4.514 4.434 0.080 RESID 56 (C): CA 56.921 56.921 58.022 -1.101 RESID 56 (C): CB 46.728 46.728 28.002 18.726 RESID 56 (C): H 7.647 7.647 9.025 -1.378 N HA C CA CB H RESID 3 (C): -1.478 0.017 0.110 -5.924 ----- -0.278 RESID 4 (N): -1.097 0.159 ----- 0.407 -0.510 0.430 RESID 5 (T): 0.052 0.075 0.668 0.612 -2.062 -0.338 RESID 6 (L): 1.326 -0.379 ----- -0.030 1.149 0.123 RESID 7 (D): -3.675 -0.048 -0.776 -0.199 -0.459 0.446 RESID 8 (G): 0.788 ----- 0.040 0.418 ----- -0.108 RESID 9 (G): 0.393 ----- 1.002 -0.140 ----- -0.257 RESID 10 (T): -1.340 0.494 ----- -0.309 1.487 0.090 RESID 11 (E): -1.458 -0.171 -1.146 0.491 -0.100 -0.124 RESID 12 (E): 4.833 -0.051 0.383 0.358 -0.265 0.119 RESID 13 (C): 1.234 0.049 ----- -6.407 10.557 0.522 RESID 14 (I): 4.055 -0.220 ----- 1.768 ----- -0.064 RESID 15 (P): ----- 0.060 ----- 0.440 2.388 ----- RESID 16 (G): 0.669 ----- ----- 0.173 ----- 0.450 RESID 17 (I): -2.408 -0.205 ----- 0.595 0.909 -0.209 RESID 18 (Y): ----- -0.100 ----- 2.008 2.732 ----- RESID 19 (N): -1.727 -0.121 -0.433 -0.740 -1.514 -0.353 RESID 20 (V): -1.161 0.124 -0.390 -0.108 1.690 0.098 RESID 21 (C): 0.686 0.703 -3.359 -5.385 8.208 1.082 RESID 22 (V): -2.033 1.024 ----- -0.779 1.490 1.155 RESID 23 (H): 0.428 0.754 ----- -0.131 2.870 0.677 RESID 24 (Y): 2.811 0.152 ----- -0.459 1.458 0.233 RESID 25 (K): ----- 0.398 -1.454 0.859 1.942 -0.171 RESID 26 (S): 4.749 0.303 0.592 -1.246 1.003 0.840 RESID 27 (E): -2.514 -0.143 ----- 1.033 -0.278 0.228 RESID 28 (D): -4.720 0.125 -0.222 -0.279 1.796 -0.219 RESID 29 (E): 1.565 0.191 -0.670 0.167 1.320 -0.175 RESID 30 (E): 0.985 0.613 -0.231 -0.956 0.727 -0.202 RESID 31 (Y): -2.024 0.014 0.218 1.086 -0.452 0.453 RESID 32 (K): 1.001 0.580 ----- -0.150 1.479 0.104 RESID 33 (S): -3.855 -0.146 1.878 0.039 0.958 -0.020 RESID 34 (C): -2.725 0.704 2.248 -0.484 15.550 0.149 RESID 35 (G): 3.695 ----- ----- -0.320 ----- 0.886 RESID 36 (I): -1.332 0.235 ----- 0.349 ----- 0.637 RESID 37 (Q): ----- 0.108 ----- ----- 0.247 ----- RESID 38 (E): 0.115 -0.002 -0.205 0.631 ----- 0.334 RESID 39 (E): -0.006 0.138 -1.858 -1.260 -0.367 0.128 RESID 40 (C): -2.040 0.133 -2.522 -4.449 18.169 -0.914 RESID 41 (E): 1.293 0.229 ----- -1.794 1.675 -0.527 RESID 42 (D): 1.991 0.173 ----- -1.250 0.205 0.607 RESID 43 (A): 1.992 0.253 ----- -0.776 1.146 0.758 RESID 44 (E): -1.872 -0.134 ----- 0.784 ----- 0.217 RESID 45 (G): -3.324 ----- ----- 0.948 ----- -0.084 RESID 46 (A): -2.875 0.145 ----- -1.100 1.750 -0.271 RESID 47 (T): 1.127 -0.197 ----- 0.665 ----- 0.217 RESID 48 (V): 1.123 0.342 ----- ----- 2.092 0.259 RESID 49 (L): 1.126 0.054 ----- -0.524 -0.385 0.224 RESID 50 (C): 0.405 0.803 ----- -3.151 17.840 0.602 RESID 51 (C): -6.352 0.506 ----- -4.133 17.733 0.281 RESID 52 (P): ----- 0.635 -1.398 0.759 0.128 ----- RESID 53 (E): 2.096 0.165 -0.979 0.143 1.320 -0.536 RESID 54 (D): 1.007 0.299 1.638 2.334 0.012 -0.170 RESID 55 (L): -4.683 -0.148 0.187 0.306 -1.806 0.702 RESID 56 (C): -6.275 0.080 ----- -1.101 18.726 -1.378 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 50 Average Difference: 0.282 +/- 2.701 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 60 Average Difference: -0.177 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 26 Average Difference: 0.263 +/- 1.273 ppm DATA CS_STAT_INFO CA RMS: 1.884 ppm Count: 53 Average Difference: 0.518 +/- 1.828 ppm DATA CS_STAT_INFO CB RMS: 6.407 ppm Count: 44 Average Difference: -2.988 +/- 5.733 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 51 Average Difference: -0.128 +/- 0.480 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.671 4.992 RESID 2 (Q): HA 5.398 5.398 5.061 0.337 RESID 2 (Q): C 174.668 174.668 174.821 -0.153 RESID 2 (Q): CA 53.772 53.772 54.857 -1.085 RESID 2 (Q): CB 32.023 32.023 33.215 -1.192 RESID 2 (Q): H 8.383 8.383 8.406 -0.023 RESID 3 (C): N 118.829 118.829 119.961 -1.132 RESID 3 (C): HA 5.146 5.146 5.143 0.003 RESID 3 (C): C 174.118 174.118 174.202 -0.084 RESID 3 (C): CA 51.967 51.967 57.849 -5.882 RESID 3 (C): H 9.023 9.023 9.333 -0.310 RESID 4 (N): N 119.446 119.446 121.104 -1.658 RESID 4 (N): HA 5.032 5.032 4.842 0.190 RESID 4 (N): CA 54.360 54.360 54.060 0.300 RESID 4 (N): CB 39.627 39.627 39.856 -0.229 RESID 4 (N): H 9.225 9.225 8.643 0.582 RESID 5 (T): N 109.185 109.185 110.436 -1.251 RESID 5 (T): HA 4.934 4.934 4.830 0.104 RESID 5 (T): C 176.984 176.984 176.136 0.848 RESID 5 (T): CA 60.188 60.188 59.868 0.320 RESID 5 (T): CB 70.286 70.286 72.554 -2.268 RESID 5 (T): H 7.823 7.823 8.219 -0.396 RESID 6 (L): N 123.023 123.023 120.958 2.065 RESID 6 (L): HA 3.973 3.973 4.355 -0.382 RESID 6 (L): CA 57.624 57.624 57.222 0.402 RESID 6 (L): CB 42.892 42.892 41.669 1.223 RESID 6 (L): H 8.958 8.958 8.388 0.570 RESID 7 (D): N 115.117 115.117 119.071 -3.954 RESID 7 (D): HA 4.534 4.534 4.570 -0.036 RESID 7 (D): C 176.415 176.415 177.042 -0.627 RESID 7 (D): CA 53.740 53.740 54.188 -0.448 RESID 7 (D): CB 40.155 40.155 40.811 -0.656 RESID 7 (D): H 8.258 8.258 7.985 0.273 RESID 8 (G): N 106.811 106.811 106.065 0.746 RESID 8 (G): C 174.831 174.831 174.754 0.077 RESID 8 (G): CA 45.409 45.409 44.975 0.434 RESID 8 (G): H 7.669 7.669 7.784 -0.115 RESID 9 (G): N 109.185 109.185 108.765 0.420 RESID 9 (G): C 173.522 173.522 172.756 0.766 RESID 9 (G): CA 44.078 44.078 44.288 -0.210 RESID 9 (G): H 7.501 7.501 7.792 -0.291 RESID 10 (T): N 109.837 109.837 111.618 -1.781 RESID 10 (T): HA 5.220 5.220 4.658 0.562 RESID 10 (T): CA 60.357 60.357 60.742 -0.386 RESID 10 (T): CB 72.680 72.680 71.461 1.219 RESID 10 (T): H 8.115 8.115 8.025 0.090 RESID 11 (E): N 121.356 121.356 122.998 -1.642 RESID 11 (E): HA 4.626 4.626 4.722 -0.096 RESID 11 (E): C 174.150 174.150 175.460 -1.310 RESID 11 (E): CA 54.669 54.669 54.429 0.240 RESID 11 (E): CB 33.344 33.344 33.198 0.146 RESID 11 (E): H 9.133 9.133 9.323 -0.190 RESID 12 (E): N 125.546 125.546 122.275 3.271 RESID 12 (E): HA 4.466 4.466 4.497 -0.031 RESID 12 (E): C 176.388 176.388 175.983 0.405 RESID 12 (E): CA 55.607 55.607 56.034 -0.427 RESID 12 (E): CB 29.840 29.840 29.979 -0.139 RESID 12 (E): H 8.710 8.710 8.591 0.119 RESID 13 (C): N 125.853 125.853 123.996 1.857 RESID 13 (C): HA 4.917 4.917 4.743 0.174 RESID 13 (C): CA 52.626 52.626 58.857 -6.231 RESID 13 (C): CB 37.284 37.284 28.020 9.264 RESID 13 (C): H 8.840 8.840 8.525 0.315 RESID 14 (I): N 127.700 127.700 119.716 7.984 RESID 14 (I): HA 4.292 4.292 4.656 -0.364 RESID 14 (I): CA 60.386 60.386 57.257 3.129 RESID 14 (I): H 8.387 8.387 8.289 0.098 RESID 15 (P): HA 4.429 4.429 4.422 0.007 RESID 15 (P): CA 63.787 63.787 63.710 0.077 RESID 15 (P): CB 32.406 32.406 30.658 1.748 RESID 16 (G): N 111.774 111.774 112.560 -0.786 RESID 16 (G): CA 46.034 46.034 45.253 0.781 RESID 16 (G): H 8.752 8.752 8.326 0.426 RESID 17 (I): N 118.758 118.758 120.765 -2.007 RESID 17 (I): HA 3.970 3.970 4.123 -0.153 RESID 17 (I): CA 62.088 62.088 61.871 0.217 RESID 17 (I): CB 39.291 39.291 39.512 -0.221 RESID 17 (I): H 7.527 7.527 7.275 0.252 RESID 18 (Y): HA 4.700 4.700 4.866 -0.166 RESID 18 (Y): CA 57.373 57.373 56.317 1.056 RESID 18 (Y): CB 39.765 39.765 38.938 0.827 RESID 19 (N): N 118.488 118.488 121.853 -3.365 RESID 19 (N): HA 4.748 4.748 4.901 -0.153 RESID 19 (N): C 174.728 174.728 174.906 -0.178 RESID 19 (N): CA 52.796 52.796 53.460 -0.664 RESID 19 (N): CB 39.389 39.389 41.168 -1.779 RESID 19 (N): H 8.512 8.512 9.127 -0.615 RESID 20 (V): N 114.324 114.324 115.801 -1.477 RESID 20 (V): HA 4.687 4.687 4.534 0.153 RESID 20 (V): C 173.641 173.641 174.020 -0.379 RESID 20 (V): CA 60.122 60.122 59.807 0.315 RESID 20 (V): CB 36.941 36.941 35.023 1.917 RESID 20 (V): H 8.064 8.064 7.953 0.111 RESID 21 (C): N 117.375 117.375 117.308 0.067 RESID 21 (C): HA 5.531 5.531 4.839 0.692 RESID 21 (C): C 169.343 169.343 172.839 -3.496 RESID 21 (C): CA 52.500 52.500 57.711 -5.211 RESID 21 (C): CB 38.420 38.420 30.016 8.404 RESID 21 (C): H 9.308 9.308 8.229 1.079 RESID 22 (V): N 118.966 118.966 121.193 -2.227 RESID 22 (V): HA 5.479 5.479 4.454 1.025 RESID 22 (V): CA 60.604 60.604 61.441 -0.837 RESID 22 (V): CB 36.237 36.237 34.761 1.476 RESID 22 (V): H 9.168 9.168 8.028 1.140 RESID 23 (H): N 127.041 127.041 126.577 0.464 RESID 23 (H): HA 5.515 5.515 4.762 0.753 RESID 23 (H): CA 54.238 54.238 54.373 -0.135 RESID 23 (H): CB 34.402 34.402 31.784 2.618 RESID 23 (H): H 9.214 9.214 8.521 0.693 RESID 24 (Y): N 132.376 132.376 129.718 2.658 RESID 24 (Y): HA 4.623 4.623 4.409 0.214 RESID 24 (Y): CA 56.650 56.650 57.041 -0.391 RESID 24 (Y): CB 41.048 41.048 39.303 1.745 RESID 24 (Y): H 8.967 8.967 8.942 0.025 RESID 25 (K): HA 4.829 4.829 4.420 0.409 RESID 25 (K): C 173.479 173.479 174.699 -1.220 RESID 25 (K): CA 56.248 56.248 55.030 1.218 RESID 25 (K): CB 36.269 36.269 34.353 1.916 RESID 25 (K): H 8.028 8.028 8.107 -0.079 RESID 26 (S): N 125.633 125.633 120.996 4.637 RESID 26 (S): HA 4.959 4.959 4.729 0.230 RESID 26 (S): C 174.081 174.081 173.894 0.187 RESID 26 (S): CA 56.012 56.012 57.296 -1.284 RESID 26 (S): CB 66.581 66.581 66.159 0.422 RESID 26 (S): H 9.314 9.314 8.593 0.721 RESID 27 (E): N 118.790 118.790 121.032 -2.242 RESID 27 (E): HA 4.076 4.076 4.202 -0.126 RESID 27 (E): CA 59.149 59.149 57.767 1.381 RESID 27 (E): CB 29.512 29.512 30.064 -0.551 RESID 27 (E): H 8.848 8.848 8.726 0.122 RESID 28 (D): N 114.555 114.555 119.037 -4.482 RESID 28 (D): HA 4.818 4.818 4.673 0.145 RESID 28 (D): C 175.500 175.500 175.557 -0.057 RESID 28 (D): CA 54.565 54.565 55.032 -0.467 RESID 28 (D): CB 43.282 43.282 41.715 1.567 RESID 28 (D): H 8.145 8.145 8.220 -0.075 RESID 29 (E): N 119.483 119.483 118.009 1.474 RESID 29 (E): HA 4.785 4.785 4.588 0.197 RESID 29 (E): C 173.282 173.282 173.949 -0.667 RESID 29 (E): CA 55.671 55.671 55.501 0.170 RESID 29 (E): CB 33.870 33.870 32.545 1.325 RESID 29 (E): H 7.774 7.774 7.957 -0.183 RESID 30 (E): N 122.376 122.376 121.443 0.933 RESID 30 (E): HA 5.483 5.483 4.925 0.558 RESID 30 (E): C 174.486 174.486 174.697 -0.211 RESID 30 (E): CA 55.052 55.052 55.987 -0.935 RESID 30 (E): CB 32.853 32.853 32.179 0.674 RESID 30 (E): H 8.419 8.419 8.620 -0.201 RESID 31 (Y): N 119.914 119.914 121.673 -1.759 RESID 31 (Y): HA 4.990 4.990 5.000 -0.010 RESID 31 (Y): C 173.240 173.240 172.768 0.472 RESID 31 (Y): CA 57.358 57.358 56.542 0.816 RESID 31 (Y): CB 40.759 40.759 41.305 -0.546 RESID 31 (Y): H 9.089 9.089 8.702 0.387 RESID 32 (K): N 121.363 121.363 120.534 0.829 RESID 32 (K): HA 5.456 5.456 4.849 0.607 RESID 32 (K): CA 55.934 55.934 56.061 -0.127 RESID 32 (K): CB 37.342 37.342 35.868 1.474 RESID 32 (K): H 8.643 8.643 8.541 0.102 RESID 33 (S): N 113.477 113.477 117.577 -4.100 RESID 33 (S): HA 4.599 4.599 4.767 -0.168 RESID 33 (S): C 174.210 174.210 172.536 1.674 RESID 33 (S): CA 58.123 58.123 58.141 -0.017 RESID 33 (S): CB 66.263 66.263 65.585 0.678 RESID 33 (S): H 8.151 8.151 8.101 0.050 RESID 34 (C): N 118.998 118.998 121.937 -2.939 RESID 34 (C): HA 5.294 5.294 4.624 0.670 RESID 34 (C): C 175.636 175.636 173.122 2.514 RESID 34 (C): CA 58.728 58.728 58.830 -0.102 RESID 34 (C): CB 45.514 45.514 30.091 15.423 RESID 34 (C): H 8.652 8.652 8.781 -0.129 RESID 35 (G): N 112.013 112.013 107.258 4.755 RESID 35 (G): CA 45.922 45.922 45.962 -0.040 RESID 35 (G): H 9.451 9.451 8.388 1.063 RESID 36 (I): N 118.738 118.738 119.585 -0.847 RESID 36 (I): HA 4.851 4.851 4.687 0.164 RESID 36 (I): CA 59.877 59.877 59.303 0.573 RESID 36 (I): H 8.576 8.576 7.869 0.707 RESID 37 (Q): HA 3.947 3.947 3.840 0.107 RESID 37 (Q): CB 28.265 28.265 28.165 0.100 RESID 38 (E): N 117.838 117.838 118.323 -0.485 RESID 38 (E): HA 4.054 4.054 4.117 -0.063 RESID 38 (E): C 177.610 177.610 177.973 -0.363 RESID 38 (E): CA 59.831 59.831 59.066 0.765 RESID 38 (E): H 9.140 9.140 8.779 0.361 RESID 39 (E): N 117.727 117.727 117.981 -0.254 RESID 39 (E): HA 4.362 4.362 4.321 0.041 RESID 39 (E): C 177.387 177.387 177.688 -0.301 RESID 39 (E): CA 57.157 57.157 58.089 -0.932 RESID 39 (E): CB 29.808 29.808 30.269 -0.461 RESID 39 (E): H 7.933 7.933 7.894 0.039 RESID 40 (C): N 117.847 117.847 118.476 -0.629 RESID 40 (C): HA 4.372 4.372 4.382 -0.010 RESID 40 (C): C 174.430 174.430 176.680 -2.250 RESID 40 (C): CA 58.787 58.787 61.518 -2.731 RESID 40 (C): CB 44.304 44.304 27.467 16.837 RESID 40 (C): H 7.745 7.745 8.238 -0.493 RESID 41 (E): N 120.521 120.521 120.746 -0.225 RESID 41 (E): HA 4.338 4.338 4.061 0.277 RESID 41 (E): CA 56.224 56.224 58.588 -2.364 RESID 41 (E): CB 31.100 31.100 29.496 1.604 RESID 41 (E): H 7.680 7.680 8.184 -0.504 RESID 42 (D): N 121.236 121.236 118.996 2.240 RESID 42 (D): HA 4.592 4.592 4.390 0.202 RESID 42 (D): CA 54.574 54.574 56.396 -1.822 RESID 42 (D): CB 41.194 41.194 40.645 0.549 RESID 42 (D): H 8.254 8.254 8.006 0.248 RESID 43 (A): N 124.610 124.610 122.306 2.304 RESID 43 (A): HA 4.480 4.480 4.344 0.136 RESID 43 (A): CA 51.986 51.986 51.671 0.315 RESID 43 (A): CB 20.651 20.651 18.104 2.547 RESID 43 (A): H 8.104 8.104 7.363 0.741 RESID 44 (E): N 121.280 121.280 124.529 -3.249 RESID 44 (E): HA 4.227 4.227 4.080 0.147 RESID 44 (E): CA 57.213 57.213 57.866 -0.653 RESID 44 (E): H 8.565 8.565 7.945 0.620 RESID 45 (G): N 111.878 111.878 113.301 -1.423 RESID 45 (G): CA 45.797 45.797 44.588 1.209 RESID 45 (G): H 8.749 8.749 8.838 -0.089 RESID 46 (A): N 122.249 122.249 124.509 -2.260 RESID 46 (A): HA 4.556 4.556 4.616 -0.060 RESID 46 (A): CA 51.249 51.249 51.588 -0.339 RESID 46 (A): CB 21.348 21.348 20.223 1.125 RESID 46 (A): H 7.818 7.818 7.662 0.156 RESID 47 (T): N 116.571 116.571 115.951 0.620 RESID 47 (T): HA 4.305 4.305 4.541 -0.236 RESID 47 (T): CA 61.924 61.924 61.720 0.204 RESID 47 (T): H 8.387 8.387 8.226 0.161 RESID 48 (V): N 127.683 127.683 126.040 1.643 RESID 48 (V): HA 4.633 4.633 4.259 0.374 RESID 48 (V): CB 34.335 34.335 32.117 2.219 RESID 48 (V): H 8.695 8.695 8.493 0.202 RESID 49 (L): N 129.662 129.662 128.491 1.171 RESID 49 (L): HA 4.722 4.722 4.646 0.076 RESID 49 (L): CA 53.810 53.810 54.581 -0.771 RESID 49 (L): CB 44.590 44.590 43.812 0.778 RESID 49 (L): H 8.594 8.594 8.292 0.302 RESID 50 (C): N 123.551 123.551 123.494 0.057 RESID 50 (C): HA 5.739 5.739 4.769 0.970 RESID 50 (C): CA 54.289 54.289 57.614 -3.325 RESID 50 (C): CB 46.424 46.424 28.431 17.993 RESID 50 (C): H 8.910 8.910 8.282 0.628 RESID 51 (C): N 119.604 119.604 126.011 -6.407 RESID 51 (C): HA 5.369 5.369 4.864 0.505 RESID 51 (C): CA 51.599 51.599 55.721 -4.122 RESID 51 (C): CB 45.504 45.504 27.745 17.759 RESID 51 (C): H 9.281 9.281 8.999 0.282 RESID 52 (P): HA 4.978 4.978 4.295 0.683 RESID 52 (P): C 175.082 175.082 176.669 -1.587 RESID 52 (P): CA 64.434 64.434 63.725 0.709 RESID 52 (P): CB 32.434 32.434 32.244 0.190 RESID 53 (E): N 121.348 121.348 118.621 2.727 RESID 53 (E): HA 4.551 4.551 4.503 0.048 RESID 53 (E): C 174.317 174.317 175.063 -0.746 RESID 53 (E): CA 55.705 55.705 55.273 0.432 RESID 53 (E): CB 32.075 32.075 31.121 0.954 RESID 53 (E): H 7.232 7.232 7.844 -0.612 RESID 54 (D): N 118.893 118.893 118.932 -0.039 RESID 54 (D): HA 4.870 4.870 4.508 0.362 RESID 54 (D): C 177.950 177.950 176.259 1.691 RESID 54 (D): CA 55.550 55.550 53.378 2.172 RESID 54 (D): CB 41.587 41.587 42.268 -0.681 RESID 54 (D): H 8.230 8.230 8.366 -0.136 RESID 55 (L): N 113.945 113.945 119.044 -5.099 RESID 55 (L): HA 3.690 3.690 3.848 -0.158 RESID 55 (L): C 176.734 176.734 176.521 0.213 RESID 55 (L): CA 55.646 55.646 55.345 0.301 RESID 55 (L): CB 37.694 37.694 39.086 -1.392 RESID 55 (L): H 9.462 9.462 8.907 0.555 RESID 56 (C): N 112.784 112.784 118.897 -6.113 RESID 56 (C): HA 4.514 4.514 4.426 0.088 RESID 56 (C): CA 56.921 56.921 58.062 -1.141 RESID 56 (C): CB 46.728 46.728 27.853 18.875 RESID 56 (C): H 7.647 7.647 9.046 -1.399 N HA C CA CB H RESID 3 (C): -1.132 0.003 -0.084 -5.882 ----- -0.310 RESID 4 (N): -1.658 0.190 ----- 0.300 -0.229 0.582 RESID 5 (T): -1.251 0.104 0.848 0.320 -2.268 -0.396 RESID 6 (L): 2.065 -0.382 ----- 0.402 1.223 0.570 RESID 7 (D): -3.954 -0.036 -0.627 -0.448 -0.656 0.273 RESID 8 (G): 0.746 ----- 0.077 0.434 ----- -0.115 RESID 9 (G): 0.420 ----- 0.766 -0.210 ----- -0.291 RESID 10 (T): -1.781 0.562 ----- -0.386 1.219 0.090 RESID 11 (E): -1.642 -0.096 -1.310 0.240 0.146 -0.190 RESID 12 (E): 3.271 -0.031 0.405 -0.427 -0.139 0.119 RESID 13 (C): 1.857 0.174 ----- -6.231 9.264 0.315 RESID 14 (I): 7.984 -0.364 ----- 3.129 ----- 0.098 RESID 15 (P): ----- 0.007 ----- 0.077 1.748 ----- RESID 16 (G): -0.786 ----- ----- 0.781 ----- 0.426 RESID 17 (I): -2.007 -0.153 ----- 0.217 -0.221 0.252 RESID 18 (Y): ----- -0.166 ----- 1.056 0.827 ----- RESID 19 (N): -3.365 -0.153 -0.178 -0.664 -1.779 -0.615 RESID 20 (V): -1.477 0.153 -0.379 0.315 1.917 0.111 RESID 21 (C): 0.067 0.692 -3.496 -5.211 8.404 1.079 RESID 22 (V): -2.227 1.025 ----- -0.837 1.476 1.140 RESID 23 (H): 0.464 0.753 ----- -0.135 2.618 0.693 RESID 24 (Y): 2.658 0.214 ----- -0.391 1.745 0.025 RESID 25 (K): ----- 0.409 -1.220 1.218 1.916 -0.079 RESID 26 (S): 4.637 0.230 0.187 -1.284 0.422 0.721 RESID 27 (E): -2.242 -0.126 ----- 1.381 -0.551 0.122 RESID 28 (D): -4.482 0.145 -0.057 -0.467 1.567 -0.075 RESID 29 (E): 1.474 0.197 -0.667 0.170 1.325 -0.183 RESID 30 (E): 0.933 0.558 -0.211 -0.935 0.674 -0.201 RESID 31 (Y): -1.759 -0.010 0.472 0.816 -0.546 0.387 RESID 32 (K): 0.829 0.607 ----- -0.127 1.474 0.102 RESID 33 (S): -4.100 -0.168 1.674 -0.017 0.678 0.050 RESID 34 (C): -2.939 0.670 2.514 -0.102 15.423 -0.129 RESID 35 (G): 4.755 ----- ----- -0.040 ----- 1.063 RESID 36 (I): -0.847 0.164 ----- 0.573 ----- 0.707 RESID 37 (Q): ----- 0.107 ----- ----- 0.100 ----- RESID 38 (E): -0.485 -0.063 -0.363 0.765 ----- 0.361 RESID 39 (E): -0.254 0.041 -0.301 -0.932 -0.461 0.039 RESID 40 (C): -0.629 -0.010 -2.250 -2.731 16.837 -0.493 RESID 41 (E): -0.225 0.277 ----- -2.364 1.604 -0.504 RESID 42 (D): 2.240 0.202 ----- -1.822 0.549 0.248 RESID 43 (A): 2.304 0.136 ----- 0.315 2.547 0.741 RESID 44 (E): -3.249 0.147 ----- -0.653 ----- 0.620 RESID 45 (G): -1.423 ----- ----- 1.209 ----- -0.089 RESID 46 (A): -2.260 -0.060 ----- -0.339 1.125 0.156 RESID 47 (T): 0.620 -0.236 ----- 0.204 ----- 0.161 RESID 48 (V): 1.643 0.374 ----- ----- 2.219 0.202 RESID 49 (L): 1.171 0.076 ----- -0.771 0.778 0.302 RESID 50 (C): 0.057 0.970 ----- -3.325 17.993 0.628 RESID 51 (C): -6.407 0.505 ----- -4.122 17.759 0.282 RESID 52 (P): ----- 0.683 -1.587 0.709 0.190 ----- RESID 53 (E): 2.727 0.048 -0.746 0.432 0.954 -0.612 RESID 54 (D): -0.039 0.362 1.691 2.172 -0.681 -0.136 RESID 55 (L): -5.099 -0.158 0.213 0.301 -1.392 0.555 RESID 56 (C): -6.113 0.088 ----- -1.141 18.875 -1.399 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 50 Average Difference: 0.318 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 60 Average Difference: -0.174 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 26 Average Difference: 0.184 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 1.835 ppm Count: 53 Average Difference: 0.482 +/- 1.788 ppm DATA CS_STAT_INFO CB RMS: 6.284 ppm Count: 44 Average Difference: -2.852 +/- 5.664 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 51 Average Difference: -0.145 +/- 0.472 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 118.699 6.964 RESID 2 (Q): HA 5.398 5.398 5.185 0.213 RESID 2 (Q): C 174.668 174.668 174.844 -0.176 RESID 2 (Q): CA 53.772 53.772 54.834 -1.062 RESID 2 (Q): CB 32.023 32.023 33.150 -1.127 RESID 2 (Q): H 8.383 8.383 8.348 0.035 RESID 3 (C): N 118.829 118.829 119.950 -1.121 RESID 3 (C): HA 5.146 5.146 5.111 0.035 RESID 3 (C): C 174.118 174.118 174.164 -0.046 RESID 3 (C): CA 51.967 51.967 57.887 -5.920 RESID 3 (C): H 9.023 9.023 9.244 -0.221 RESID 4 (N): N 119.446 119.446 122.111 -2.665 RESID 4 (N): HA 5.032 5.032 5.168 -0.136 RESID 4 (N): CA 54.360 54.360 53.963 0.397 RESID 4 (N): CB 39.627 39.627 39.881 -0.254 RESID 4 (N): H 9.225 9.225 8.707 0.518 RESID 5 (T): N 109.185 109.185 110.722 -1.537 RESID 5 (T): HA 4.934 4.934 4.831 0.103 RESID 5 (T): C 176.984 176.984 175.989 0.995 RESID 5 (T): CA 60.188 60.188 59.794 0.394 RESID 5 (T): CB 70.286 70.286 72.404 -2.118 RESID 5 (T): H 7.823 7.823 8.135 -0.312 RESID 6 (L): N 123.023 123.023 119.318 3.705 RESID 6 (L): HA 3.973 3.973 4.295 -0.322 RESID 6 (L): CA 57.624 57.624 57.978 -0.354 RESID 6 (L): CB 42.892 42.892 41.649 1.243 RESID 6 (L): H 8.958 8.958 8.836 0.122 RESID 7 (D): N 115.117 115.117 118.445 -3.328 RESID 7 (D): HA 4.534 4.534 4.505 0.029 RESID 7 (D): C 176.415 176.415 177.111 -0.696 RESID 7 (D): CA 53.740 53.740 54.067 -0.327 RESID 7 (D): CB 40.155 40.155 40.583 -0.428 RESID 7 (D): H 8.258 8.258 7.826 0.432 RESID 8 (G): N 106.811 106.811 106.266 0.545 RESID 8 (G): C 174.831 174.831 175.081 -0.250 RESID 8 (G): CA 45.409 45.409 44.944 0.465 RESID 8 (G): H 7.669 7.669 7.847 -0.178 RESID 9 (G): N 109.185 109.185 107.920 1.265 RESID 9 (G): C 173.522 173.522 173.314 0.208 RESID 9 (G): CA 44.078 44.078 44.299 -0.221 RESID 9 (G): H 7.501 7.501 8.011 -0.510 RESID 10 (T): N 109.837 109.837 111.707 -1.870 RESID 10 (T): HA 5.220 5.220 4.734 0.486 RESID 10 (T): CA 60.357 60.357 60.772 -0.415 RESID 10 (T): CB 72.680 72.680 71.053 1.627 RESID 10 (T): H 8.115 8.115 8.054 0.061 RESID 11 (E): N 121.356 121.356 123.386 -2.030 RESID 11 (E): HA 4.626 4.626 4.683 -0.057 RESID 11 (E): C 174.150 174.150 175.319 -1.169 RESID 11 (E): CA 54.669 54.669 54.820 -0.151 RESID 11 (E): CB 33.344 33.344 33.634 -0.290 RESID 11 (E): H 9.133 9.133 8.881 0.252 RESID 12 (E): N 125.546 125.546 122.823 2.723 RESID 12 (E): HA 4.466 4.466 4.734 -0.268 RESID 12 (E): C 176.388 176.388 175.783 0.605 RESID 12 (E): CA 55.607 55.607 55.951 -0.344 RESID 12 (E): CB 29.840 29.840 29.929 -0.089 RESID 12 (E): H 8.710 8.710 8.674 0.036 RESID 13 (C): N 125.853 125.853 125.189 0.664 RESID 13 (C): HA 4.917 4.917 4.678 0.239 RESID 13 (C): CA 52.626 52.626 58.969 -6.343 RESID 13 (C): CB 37.284 37.284 26.591 10.693 RESID 13 (C): H 8.840 8.840 8.360 0.480 RESID 14 (I): N 127.700 127.700 124.770 2.930 RESID 14 (I): HA 4.292 4.292 4.435 -0.143 RESID 14 (I): CA 60.386 60.386 58.267 2.119 RESID 14 (I): H 8.387 8.387 8.424 -0.037 RESID 15 (P): HA 4.429 4.429 4.480 -0.051 RESID 15 (P): CA 63.787 63.787 63.014 0.773 RESID 15 (P): CB 32.406 32.406 32.036 0.370 RESID 16 (G): N 111.774 111.774 111.138 0.636 RESID 16 (G): CA 46.034 46.034 45.315 0.719 RESID 16 (G): H 8.752 8.752 8.846 -0.094 RESID 17 (I): N 118.758 118.758 122.571 -3.813 RESID 17 (I): HA 3.970 3.970 3.995 -0.025 RESID 17 (I): CA 62.088 62.088 62.562 -0.474 RESID 17 (I): CB 39.291 39.291 38.385 0.907 RESID 17 (I): H 7.527 7.527 7.239 0.288 RESID 18 (Y): HA 4.700 4.700 4.689 0.011 RESID 18 (Y): CA 57.373 57.373 57.020 0.353 RESID 18 (Y): CB 39.765 39.765 37.631 2.134 RESID 19 (N): N 118.488 118.488 121.511 -3.023 RESID 19 (N): HA 4.748 4.748 4.846 -0.098 RESID 19 (N): C 174.728 174.728 174.731 -0.003 RESID 19 (N): CA 52.796 52.796 53.410 -0.614 RESID 19 (N): CB 39.389 39.389 40.919 -1.530 RESID 19 (N): H 8.512 8.512 8.970 -0.458 RESID 20 (V): N 114.324 114.324 116.645 -2.321 RESID 20 (V): HA 4.687 4.687 4.747 -0.060 RESID 20 (V): C 173.641 173.641 174.397 -0.756 RESID 20 (V): CA 60.122 60.122 59.700 0.422 RESID 20 (V): CB 36.941 36.941 34.860 2.081 RESID 20 (V): H 8.064 8.064 7.949 0.115 RESID 21 (C): N 117.375 117.375 115.417 1.958 RESID 21 (C): HA 5.531 5.531 4.809 0.722 RESID 21 (C): C 169.343 169.343 172.543 -3.200 RESID 21 (C): CA 52.500 52.500 57.599 -5.099 RESID 21 (C): CB 38.420 38.420 29.271 9.149 RESID 21 (C): H 9.308 9.308 8.368 0.940 RESID 22 (V): N 118.966 118.966 120.553 -1.587 RESID 22 (V): HA 5.479 5.479 4.505 0.974 RESID 22 (V): CA 60.604 60.604 61.245 -0.641 RESID 22 (V): CB 36.237 36.237 35.692 0.545 RESID 22 (V): H 9.168 9.168 8.337 0.831 RESID 23 (H): N 127.041 127.041 126.110 0.931 RESID 23 (H): HA 5.515 5.515 4.761 0.754 RESID 23 (H): CA 54.238 54.238 54.334 -0.097 RESID 23 (H): CB 34.402 34.402 31.744 2.659 RESID 23 (H): H 9.214 9.214 8.497 0.717 RESID 24 (Y): N 132.376 132.376 129.558 2.818 RESID 24 (Y): HA 4.623 4.623 4.500 0.123 RESID 24 (Y): CA 56.650 56.650 57.151 -0.501 RESID 24 (Y): CB 41.048 41.048 39.535 1.513 RESID 24 (Y): H 8.967 8.967 8.865 0.102 RESID 25 (K): HA 4.829 4.829 4.449 0.380 RESID 25 (K): C 173.479 173.479 174.979 -1.500 RESID 25 (K): CA 56.248 56.248 55.433 0.815 RESID 25 (K): CB 36.269 36.269 34.433 1.836 RESID 25 (K): H 8.028 8.028 8.258 -0.230 RESID 26 (S): N 125.633 125.633 120.813 4.820 RESID 26 (S): HA 4.959 4.959 4.707 0.252 RESID 26 (S): C 174.081 174.081 173.609 0.472 RESID 26 (S): CA 56.012 56.012 57.308 -1.296 RESID 26 (S): CB 66.581 66.581 65.882 0.699 RESID 26 (S): H 9.314 9.314 8.570 0.744 RESID 27 (E): N 118.790 118.790 120.668 -1.878 RESID 27 (E): HA 4.076 4.076 4.161 -0.085 RESID 27 (E): CA 59.149 59.149 58.009 1.140 RESID 27 (E): CB 29.512 29.512 29.706 -0.194 RESID 27 (E): H 8.848 8.848 8.643 0.205 RESID 28 (D): N 114.555 114.555 119.624 -5.069 RESID 28 (D): HA 4.818 4.818 4.694 0.124 RESID 28 (D): C 175.500 175.500 175.313 0.187 RESID 28 (D): CA 54.565 54.565 54.797 -0.232 RESID 28 (D): CB 43.282 43.282 41.449 1.833 RESID 28 (D): H 8.145 8.145 8.281 -0.136 RESID 29 (E): N 119.483 119.483 116.930 2.553 RESID 29 (E): HA 4.785 4.785 4.606 0.179 RESID 29 (E): C 173.282 173.282 174.124 -0.842 RESID 29 (E): CA 55.671 55.671 55.466 0.205 RESID 29 (E): CB 33.870 33.870 32.865 1.005 RESID 29 (E): H 7.774 7.774 7.923 -0.149 RESID 30 (E): N 122.376 122.376 120.665 1.711 RESID 30 (E): HA 5.483 5.483 4.928 0.555 RESID 30 (E): C 174.486 174.486 174.319 0.167 RESID 30 (E): CA 55.052 55.052 56.160 -1.109 RESID 30 (E): CB 32.853 32.853 32.515 0.338 RESID 30 (E): H 8.419 8.419 8.619 -0.200 RESID 31 (Y): N 119.914 119.914 121.309 -1.395 RESID 31 (Y): HA 4.990 4.990 4.990 -0.000 RESID 31 (Y): C 173.240 173.240 172.802 0.438 RESID 31 (Y): CA 57.358 57.358 56.573 0.785 RESID 31 (Y): CB 40.759 40.759 40.334 0.425 RESID 31 (Y): H 9.089 9.089 8.751 0.338 RESID 32 (K): N 121.363 121.363 120.020 1.343 RESID 32 (K): HA 5.456 5.456 4.851 0.605 RESID 32 (K): CA 55.934 55.934 56.237 -0.303 RESID 32 (K): CB 37.342 37.342 35.844 1.498 RESID 32 (K): H 8.643 8.643 8.523 0.120 RESID 33 (S): N 113.477 113.477 117.112 -3.635 RESID 33 (S): HA 4.599 4.599 4.631 -0.032 RESID 33 (S): C 174.210 174.210 172.584 1.626 RESID 33 (S): CA 58.123 58.123 58.035 0.088 RESID 33 (S): CB 66.263 66.263 64.953 1.310 RESID 33 (S): H 8.151 8.151 8.230 -0.079 RESID 34 (C): N 118.998 118.998 120.236 -1.238 RESID 34 (C): HA 5.294 5.294 4.525 0.769 RESID 34 (C): C 175.636 175.636 173.175 2.461 RESID 34 (C): CA 58.728 58.728 59.230 -0.502 RESID 34 (C): CB 45.514 45.514 30.010 15.504 RESID 34 (C): H 8.652 8.652 8.505 0.147 RESID 35 (G): N 112.013 112.013 108.466 3.547 RESID 35 (G): CA 45.922 45.922 46.053 -0.132 RESID 35 (G): H 9.451 9.451 8.433 1.018 RESID 36 (I): N 118.738 118.738 118.715 0.023 RESID 36 (I): HA 4.851 4.851 4.709 0.142 RESID 36 (I): CA 59.877 59.877 58.727 1.150 RESID 36 (I): H 8.576 8.576 7.948 0.628 RESID 37 (Q): HA 3.947 3.947 3.945 0.002 RESID 37 (Q): CB 28.265 28.265 28.479 -0.214 RESID 38 (E): N 117.838 117.838 115.911 1.927 RESID 38 (E): HA 4.054 4.054 4.159 -0.105 RESID 38 (E): C 177.610 177.610 177.764 -0.154 RESID 38 (E): CA 59.831 59.831 58.992 0.840 RESID 38 (E): H 9.140 9.140 8.435 0.705 RESID 39 (E): N 117.727 117.727 118.911 -1.184 RESID 39 (E): HA 4.362 4.362 4.350 0.012 RESID 39 (E): C 177.387 177.387 177.894 -0.507 RESID 39 (E): CA 57.157 57.157 58.252 -1.095 RESID 39 (E): CB 29.808 29.808 30.256 -0.448 RESID 39 (E): H 7.933 7.933 7.932 0.001 RESID 40 (C): N 117.847 117.847 118.732 -0.885 RESID 40 (C): HA 4.372 4.372 4.387 -0.015 RESID 40 (C): C 174.430 174.430 176.869 -2.439 RESID 40 (C): CA 58.787 58.787 61.848 -3.061 RESID 40 (C): CB 44.304 44.304 27.375 16.929 RESID 40 (C): H 7.745 7.745 8.488 -0.743 RESID 41 (E): N 120.521 120.521 120.968 -0.447 RESID 41 (E): HA 4.338 4.338 3.986 0.352 RESID 41 (E): CA 56.224 56.224 59.084 -2.860 RESID 41 (E): CB 31.100 31.100 29.401 1.699 RESID 41 (E): H 7.680 7.680 7.929 -0.249 RESID 42 (D): N 121.236 121.236 118.810 2.426 RESID 42 (D): HA 4.592 4.592 4.367 0.225 RESID 42 (D): CA 54.574 54.574 56.295 -1.722 RESID 42 (D): CB 41.194 41.194 40.733 0.461 RESID 42 (D): H 8.254 8.254 7.893 0.361 RESID 43 (A): N 124.610 124.610 122.863 1.747 RESID 43 (A): HA 4.480 4.480 4.266 0.214 RESID 43 (A): CA 51.986 51.986 52.062 -0.076 RESID 43 (A): CB 20.651 20.651 18.219 2.432 RESID 43 (A): H 8.104 8.104 7.325 0.779 RESID 44 (E): N 121.280 121.280 123.995 -2.715 RESID 44 (E): HA 4.227 4.227 4.191 0.036 RESID 44 (E): CA 57.213 57.213 56.678 0.535 RESID 44 (E): H 8.565 8.565 8.014 0.551 RESID 45 (G): N 111.878 111.878 113.895 -2.017 RESID 45 (G): CA 45.797 45.797 44.741 1.056 RESID 45 (G): H 8.749 8.749 8.717 0.032 RESID 46 (A): N 122.249 122.249 124.978 -2.729 RESID 46 (A): HA 4.556 4.556 4.564 -0.008 RESID 46 (A): CA 51.249 51.249 51.766 -0.517 RESID 46 (A): CB 21.348 21.348 19.986 1.362 RESID 46 (A): H 7.818 7.818 8.145 -0.327 RESID 47 (T): N 116.571 116.571 115.020 1.551 RESID 47 (T): HA 4.305 4.305 4.369 -0.064 RESID 47 (T): CA 61.924 61.924 61.479 0.445 RESID 47 (T): H 8.387 8.387 8.179 0.208 RESID 48 (V): N 127.683 127.683 126.250 1.433 RESID 48 (V): HA 4.633 4.633 4.290 0.343 RESID 48 (V): CB 34.335 34.335 32.217 2.118 RESID 48 (V): H 8.695 8.695 8.383 0.312 RESID 49 (L): N 129.662 129.662 127.383 2.279 RESID 49 (L): HA 4.722 4.722 4.725 -0.003 RESID 49 (L): CA 53.810 53.810 54.345 -0.535 RESID 49 (L): CB 44.590 44.590 43.902 0.688 RESID 49 (L): H 8.594 8.594 8.253 0.341 RESID 50 (C): N 123.551 123.551 124.370 -0.819 RESID 50 (C): HA 5.739 5.739 4.745 0.994 RESID 50 (C): CA 54.289 54.289 57.657 -3.368 RESID 50 (C): CB 46.424 46.424 28.297 18.127 RESID 50 (C): H 8.910 8.910 8.282 0.628 RESID 51 (C): N 119.604 119.604 126.000 -6.396 RESID 51 (C): HA 5.369 5.369 4.848 0.521 RESID 51 (C): CA 51.599 51.599 55.683 -4.084 RESID 51 (C): CB 45.504 45.504 27.779 17.724 RESID 51 (C): H 9.281 9.281 8.981 0.300 RESID 52 (P): HA 4.978 4.978 4.396 0.582 RESID 52 (P): C 175.082 175.082 176.482 -1.400 RESID 52 (P): CA 64.434 64.434 63.805 0.629 RESID 52 (P): CB 32.434 32.434 31.916 0.518 RESID 53 (E): N 121.348 121.348 120.170 1.178 RESID 53 (E): HA 4.551 4.551 4.372 0.179 RESID 53 (E): C 174.317 174.317 174.972 -0.655 RESID 53 (E): CA 55.705 55.705 55.344 0.361 RESID 53 (E): CB 32.075 32.075 30.810 1.265 RESID 53 (E): H 7.232 7.232 7.905 -0.673 RESID 54 (D): N 118.893 118.893 117.527 1.366 RESID 54 (D): HA 4.870 4.870 4.557 0.313 RESID 54 (D): C 177.950 177.950 176.358 1.592 RESID 54 (D): CA 55.550 55.550 53.307 2.243 RESID 54 (D): CB 41.587 41.587 41.617 -0.030 RESID 54 (D): H 8.230 8.230 8.361 -0.131 RESID 55 (L): N 113.945 113.945 118.614 -4.669 RESID 55 (L): HA 3.690 3.690 3.830 -0.140 RESID 55 (L): C 176.734 176.734 176.566 0.168 RESID 55 (L): CA 55.646 55.646 55.337 0.309 RESID 55 (L): CB 37.694 37.694 39.439 -1.745 RESID 55 (L): H 9.462 9.462 8.817 0.645 RESID 56 (C): N 112.784 112.784 119.158 -6.374 RESID 56 (C): HA 4.514 4.514 4.453 0.061 RESID 56 (C): CA 56.921 56.921 58.150 -1.229 RESID 56 (C): CB 46.728 46.728 27.746 18.982 RESID 56 (C): H 7.647 7.647 9.071 -1.424 N HA C CA CB H RESID 3 (C): -1.121 0.035 -0.046 -5.920 ----- -0.221 RESID 4 (N): -2.665 -0.136 ----- 0.397 -0.254 0.518 RESID 5 (T): -1.537 0.103 0.995 0.394 -2.118 -0.312 RESID 6 (L): 3.705 -0.322 ----- -0.354 1.243 0.122 RESID 7 (D): -3.328 0.029 -0.696 -0.327 -0.428 0.432 RESID 8 (G): 0.545 ----- -0.250 0.465 ----- -0.178 RESID 9 (G): 1.265 ----- 0.208 -0.221 ----- -0.510 RESID 10 (T): -1.870 0.486 ----- -0.415 1.627 0.061 RESID 11 (E): -2.030 -0.057 -1.169 -0.151 -0.290 0.252 RESID 12 (E): 2.723 -0.268 0.605 -0.344 -0.089 0.036 RESID 13 (C): 0.664 0.239 ----- -6.343 10.693 0.480 RESID 14 (I): 2.930 -0.143 ----- 2.119 ----- -0.037 RESID 15 (P): ----- -0.051 ----- 0.773 0.370 ----- RESID 16 (G): 0.636 ----- ----- 0.719 ----- -0.094 RESID 17 (I): -3.813 -0.025 ----- -0.474 0.907 0.288 RESID 18 (Y): ----- 0.011 ----- 0.353 2.134 ----- RESID 19 (N): -3.023 -0.098 -0.003 -0.614 -1.530 -0.458 RESID 20 (V): -2.321 -0.060 -0.756 0.422 2.081 0.115 RESID 21 (C): 1.958 0.722 -3.200 -5.099 9.149 0.940 RESID 22 (V): -1.587 0.974 ----- -0.641 0.545 0.831 RESID 23 (H): 0.931 0.754 ----- -0.097 2.659 0.717 RESID 24 (Y): 2.818 0.123 ----- -0.501 1.513 0.102 RESID 25 (K): ----- 0.380 -1.500 0.815 1.836 -0.230 RESID 26 (S): 4.820 0.252 0.472 -1.296 0.699 0.744 RESID 27 (E): -1.878 -0.085 ----- 1.140 -0.194 0.205 RESID 28 (D): -5.069 0.124 0.187 -0.232 1.833 -0.136 RESID 29 (E): 2.553 0.179 -0.842 0.205 1.005 -0.149 RESID 30 (E): 1.711 0.555 0.167 -1.109 0.338 -0.200 RESID 31 (Y): -1.395 -0.000 0.438 0.785 0.425 0.338 RESID 32 (K): 1.343 0.605 ----- -0.303 1.498 0.120 RESID 33 (S): -3.635 -0.032 1.626 0.088 1.310 -0.079 RESID 34 (C): -1.238 0.769 2.461 -0.502 15.504 0.147 RESID 35 (G): 3.547 ----- ----- -0.132 ----- 1.018 RESID 36 (I): 0.023 0.142 ----- 1.150 ----- 0.628 RESID 37 (Q): ----- 0.002 ----- ----- -0.214 ----- RESID 38 (E): 1.927 -0.105 -0.154 0.840 ----- 0.705 RESID 39 (E): -1.184 0.012 -0.507 -1.095 -0.448 0.001 RESID 40 (C): -0.885 -0.015 -2.439 -3.061 16.929 -0.743 RESID 41 (E): -0.447 0.352 ----- -2.860 1.699 -0.249 RESID 42 (D): 2.426 0.225 ----- -1.722 0.461 0.361 RESID 43 (A): 1.747 0.214 ----- -0.076 2.432 0.779 RESID 44 (E): -2.715 0.036 ----- 0.535 ----- 0.551 RESID 45 (G): -2.017 ----- ----- 1.056 ----- 0.032 RESID 46 (A): -2.729 -0.008 ----- -0.517 1.362 -0.327 RESID 47 (T): 1.551 -0.064 ----- 0.445 ----- 0.208 RESID 48 (V): 1.433 0.343 ----- ----- 2.118 0.312 RESID 49 (L): 2.279 -0.003 ----- -0.535 0.688 0.341 RESID 50 (C): -0.819 0.994 ----- -3.368 18.127 0.628 RESID 51 (C): -6.396 0.521 ----- -4.084 17.724 0.300 RESID 52 (P): ----- 0.582 -1.400 0.629 0.518 ----- RESID 53 (E): 1.178 0.179 -0.655 0.361 1.265 -0.673 RESID 54 (D): 1.366 0.313 1.592 2.243 -0.030 -0.131 RESID 55 (L): -4.669 -0.140 0.168 0.309 -1.745 0.645 RESID 56 (C): -6.374 0.061 ----- -1.229 18.982 -1.424 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 50 Average Difference: 0.234 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 60 Average Difference: -0.185 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 26 Average Difference: 0.187 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 1.831 ppm Count: 53 Average Difference: 0.537 +/- 1.768 ppm DATA CS_STAT_INFO CB RMS: 6.385 ppm Count: 44 Average Difference: -2.982 +/- 5.711 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 51 Average Difference: -0.134 +/- 0.468 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.066 5.597 RESID 2 (Q): HA 5.398 5.398 5.069 0.329 RESID 2 (Q): C 174.668 174.668 174.771 -0.103 RESID 2 (Q): CA 53.772 53.772 54.939 -1.167 RESID 2 (Q): CB 32.023 32.023 33.203 -1.180 RESID 2 (Q): H 8.383 8.383 8.507 -0.124 RESID 3 (C): N 118.829 118.829 120.218 -1.389 RESID 3 (C): HA 5.146 5.146 5.156 -0.010 RESID 3 (C): C 174.118 174.118 174.158 -0.040 RESID 3 (C): CA 51.967 51.967 57.833 -5.866 RESID 3 (C): H 9.023 9.023 9.282 -0.259 RESID 4 (N): N 119.446 119.446 120.598 -1.152 RESID 4 (N): HA 5.032 5.032 4.836 0.196 RESID 4 (N): CA 54.360 54.360 54.115 0.245 RESID 4 (N): CB 39.627 39.627 40.009 -0.382 RESID 4 (N): H 9.225 9.225 8.668 0.557 RESID 5 (T): N 109.185 109.185 109.560 -0.375 RESID 5 (T): HA 4.934 4.934 4.864 0.070 RESID 5 (T): C 176.984 176.984 176.378 0.606 RESID 5 (T): CA 60.188 60.188 59.862 0.326 RESID 5 (T): CB 70.286 70.286 72.474 -2.188 RESID 5 (T): H 7.823 7.823 8.214 -0.391 RESID 6 (L): N 123.023 123.023 121.891 1.132 RESID 6 (L): HA 3.973 3.973 4.356 -0.383 RESID 6 (L): CA 57.624 57.624 57.632 -0.008 RESID 6 (L): CB 42.892 42.892 41.682 1.210 RESID 6 (L): H 8.958 8.958 8.621 0.337 RESID 7 (D): N 115.117 115.117 118.937 -3.820 RESID 7 (D): HA 4.534 4.534 4.578 -0.044 RESID 7 (D): C 176.415 176.415 177.206 -0.791 RESID 7 (D): CA 53.740 53.740 53.967 -0.227 RESID 7 (D): CB 40.155 40.155 40.544 -0.389 RESID 7 (D): H 8.258 8.258 7.827 0.431 RESID 8 (G): N 106.811 106.811 106.369 0.442 RESID 8 (G): C 174.831 174.831 174.745 0.086 RESID 8 (G): CA 45.409 45.409 44.995 0.414 RESID 8 (G): H 7.669 7.669 7.782 -0.113 RESID 9 (G): N 109.185 109.185 108.766 0.419 RESID 9 (G): C 173.522 173.522 172.482 1.040 RESID 9 (G): CA 44.078 44.078 44.221 -0.143 RESID 9 (G): H 7.501 7.501 7.771 -0.270 RESID 10 (T): N 109.837 109.837 111.204 -1.367 RESID 10 (T): HA 5.220 5.220 4.741 0.479 RESID 10 (T): CA 60.357 60.357 60.673 -0.316 RESID 10 (T): CB 72.680 72.680 71.306 1.373 RESID 10 (T): H 8.115 8.115 8.020 0.095 RESID 11 (E): N 121.356 121.356 122.986 -1.630 RESID 11 (E): HA 4.626 4.626 4.793 -0.167 RESID 11 (E): C 174.150 174.150 175.330 -1.180 RESID 11 (E): CA 54.669 54.669 54.224 0.445 RESID 11 (E): CB 33.344 33.344 33.386 -0.042 RESID 11 (E): H 9.133 9.133 9.229 -0.096 RESID 12 (E): N 125.546 125.546 120.930 4.616 RESID 12 (E): HA 4.466 4.466 4.551 -0.085 RESID 12 (E): C 176.388 176.388 176.081 0.307 RESID 12 (E): CA 55.607 55.607 55.547 0.059 RESID 12 (E): CB 29.840 29.840 29.332 0.508 RESID 12 (E): H 8.710 8.710 8.574 0.136 RESID 13 (C): N 125.853 125.853 124.663 1.190 RESID 13 (C): HA 4.917 4.917 4.792 0.125 RESID 13 (C): CA 52.626 52.626 59.278 -6.652 RESID 13 (C): CB 37.284 37.284 26.471 10.813 RESID 13 (C): H 8.840 8.840 8.267 0.573 RESID 14 (I): N 127.700 127.700 123.813 3.887 RESID 14 (I): HA 4.292 4.292 4.471 -0.179 RESID 14 (I): CA 60.386 60.386 58.577 1.809 RESID 14 (I): H 8.387 8.387 8.399 -0.012 RESID 15 (P): HA 4.429 4.429 4.360 0.069 RESID 15 (P): CA 63.787 63.787 63.364 0.423 RESID 15 (P): CB 32.406 32.406 29.988 2.418 RESID 16 (G): N 111.774 111.774 111.079 0.695 RESID 16 (G): CA 46.034 46.034 45.866 0.168 RESID 16 (G): H 8.752 8.752 8.306 0.446 RESID 17 (I): N 118.758 118.758 121.141 -2.383 RESID 17 (I): HA 3.970 3.970 4.175 -0.205 RESID 17 (I): CA 62.088 62.088 61.447 0.641 RESID 17 (I): CB 39.291 39.291 38.324 0.967 RESID 17 (I): H 7.527 7.527 7.726 -0.199 RESID 18 (Y): HA 4.700 4.700 4.783 -0.083 RESID 18 (Y): CA 57.373 57.373 55.439 1.934 RESID 18 (Y): CB 39.765 39.765 37.106 2.659 RESID 19 (N): N 118.488 118.488 121.182 -2.694 RESID 19 (N): HA 4.748 4.748 4.862 -0.114 RESID 19 (N): C 174.728 174.728 174.923 -0.195 RESID 19 (N): CA 52.796 52.796 53.503 -0.707 RESID 19 (N): CB 39.389 39.389 40.891 -1.502 RESID 19 (N): H 8.512 8.512 8.991 -0.479 RESID 20 (V): N 114.324 114.324 115.606 -1.282 RESID 20 (V): HA 4.687 4.687 4.557 0.130 RESID 20 (V): C 173.641 173.641 174.047 -0.406 RESID 20 (V): CA 60.122 60.122 60.170 -0.048 RESID 20 (V): CB 36.941 36.941 35.203 1.738 RESID 20 (V): H 8.064 8.064 7.958 0.106 RESID 21 (C): N 117.375 117.375 116.623 0.752 RESID 21 (C): HA 5.531 5.531 4.831 0.700 RESID 21 (C): C 169.343 169.343 172.730 -3.387 RESID 21 (C): CA 52.500 52.500 57.870 -5.370 RESID 21 (C): CB 38.420 38.420 30.236 8.184 RESID 21 (C): H 9.308 9.308 8.229 1.079 RESID 22 (V): N 118.966 118.966 121.135 -2.169 RESID 22 (V): HA 5.479 5.479 4.461 1.018 RESID 22 (V): CA 60.604 60.604 61.483 -0.879 RESID 22 (V): CB 36.237 36.237 34.840 1.397 RESID 22 (V): H 9.168 9.168 8.038 1.130 RESID 23 (H): N 127.041 127.041 126.612 0.429 RESID 23 (H): HA 5.515 5.515 4.760 0.755 RESID 23 (H): CA 54.238 54.238 54.390 -0.152 RESID 23 (H): CB 34.402 34.402 31.458 2.944 RESID 23 (H): H 9.214 9.214 8.554 0.660 RESID 24 (Y): N 132.376 132.376 129.606 2.770 RESID 24 (Y): HA 4.623 4.623 4.505 0.118 RESID 24 (Y): CA 56.650 56.650 57.158 -0.508 RESID 24 (Y): CB 41.048 41.048 39.563 1.485 RESID 24 (Y): H 8.967 8.967 8.703 0.264 RESID 25 (K): HA 4.829 4.829 4.443 0.386 RESID 25 (K): C 173.479 173.479 174.947 -1.468 RESID 25 (K): CA 56.248 56.248 55.456 0.792 RESID 25 (K): CB 36.269 36.269 34.259 2.010 RESID 25 (K): H 8.028 8.028 8.224 -0.196 RESID 26 (S): N 125.633 125.633 121.115 4.518 RESID 26 (S): HA 4.959 4.959 4.704 0.255 RESID 26 (S): C 174.081 174.081 173.603 0.478 RESID 26 (S): CA 56.012 56.012 57.292 -1.280 RESID 26 (S): CB 66.581 66.581 65.842 0.739 RESID 26 (S): H 9.314 9.314 8.594 0.720 RESID 27 (E): N 118.790 118.790 121.143 -2.353 RESID 27 (E): HA 4.076 4.076 4.166 -0.090 RESID 27 (E): CA 59.149 59.149 58.093 1.056 RESID 27 (E): CB 29.512 29.512 29.721 -0.209 RESID 27 (E): H 8.848 8.848 8.674 0.174 RESID 28 (D): N 114.555 114.555 119.667 -5.112 RESID 28 (D): HA 4.818 4.818 4.683 0.135 RESID 28 (D): C 175.500 175.500 175.347 0.153 RESID 28 (D): CA 54.565 54.565 54.979 -0.414 RESID 28 (D): CB 43.282 43.282 41.483 1.799 RESID 28 (D): H 8.145 8.145 8.280 -0.135 RESID 29 (E): N 119.483 119.483 117.124 2.359 RESID 29 (E): HA 4.785 4.785 4.594 0.191 RESID 29 (E): C 173.282 173.282 174.143 -0.861 RESID 29 (E): CA 55.671 55.671 55.462 0.210 RESID 29 (E): CB 33.870 33.870 32.914 0.956 RESID 29 (E): H 7.774 7.774 7.885 -0.111 RESID 30 (E): N 122.376 122.376 121.458 0.918 RESID 30 (E): HA 5.483 5.483 4.855 0.628 RESID 30 (E): C 174.486 174.486 174.691 -0.205 RESID 30 (E): CA 55.052 55.052 55.992 -0.940 RESID 30 (E): CB 32.853 32.853 32.170 0.683 RESID 30 (E): H 8.419 8.419 8.621 -0.202 RESID 31 (Y): N 119.914 119.914 121.932 -2.018 RESID 31 (Y): HA 4.990 4.990 4.976 0.014 RESID 31 (Y): C 173.240 173.240 172.999 0.241 RESID 31 (Y): CA 57.358 57.358 56.413 0.946 RESID 31 (Y): CB 40.759 40.759 41.322 -0.563 RESID 31 (Y): H 9.089 9.089 8.596 0.493 RESID 32 (K): N 121.363 121.363 120.514 0.849 RESID 32 (K): HA 5.456 5.456 4.832 0.624 RESID 32 (K): CA 55.934 55.934 55.893 0.041 RESID 32 (K): CB 37.342 37.342 35.816 1.526 RESID 32 (K): H 8.643 8.643 8.570 0.073 RESID 33 (S): N 113.477 113.477 116.778 -3.301 RESID 33 (S): HA 4.599 4.599 4.744 -0.145 RESID 33 (S): C 174.210 174.210 172.381 1.829 RESID 33 (S): CA 58.123 58.123 57.838 0.285 RESID 33 (S): CB 66.263 66.263 65.382 0.881 RESID 33 (S): H 8.151 8.151 8.133 0.018 RESID 34 (C): N 118.998 118.998 121.593 -2.595 RESID 34 (C): HA 5.294 5.294 4.611 0.683 RESID 34 (C): C 175.636 175.636 173.474 2.162 RESID 34 (C): CA 58.728 58.728 59.174 -0.446 RESID 34 (C): CB 45.514 45.514 29.838 15.676 RESID 34 (C): H 8.652 8.652 8.483 0.169 RESID 35 (G): N 112.013 112.013 108.386 3.627 RESID 35 (G): CA 45.922 45.922 45.867 0.055 RESID 35 (G): H 9.451 9.451 8.455 0.996 RESID 36 (I): N 118.738 118.738 120.705 -1.967 RESID 36 (I): HA 4.851 4.851 4.589 0.262 RESID 36 (I): CA 59.877 59.877 59.066 0.811 RESID 36 (I): H 8.576 8.576 8.021 0.555 RESID 37 (Q): HA 3.947 3.947 3.807 0.140 RESID 37 (Q): CB 28.265 28.265 28.300 -0.035 RESID 38 (E): N 117.838 117.838 117.140 0.698 RESID 38 (E): HA 4.054 4.054 4.044 0.010 RESID 38 (E): C 177.610 177.610 177.786 -0.176 RESID 38 (E): CA 59.831 59.831 59.180 0.651 RESID 38 (E): H 9.140 9.140 8.681 0.459 RESID 39 (E): N 117.727 117.727 117.087 0.640 RESID 39 (E): HA 4.362 4.362 4.435 -0.073 RESID 39 (E): C 177.387 177.387 179.114 -1.727 RESID 39 (E): CA 57.157 57.157 58.192 -1.035 RESID 39 (E): CB 29.808 29.808 30.025 -0.217 RESID 39 (E): H 7.933 7.933 7.903 0.030 RESID 40 (C): N 117.847 117.847 119.659 -1.812 RESID 40 (C): HA 4.372 4.372 4.253 0.119 RESID 40 (C): C 174.430 174.430 176.667 -2.237 RESID 40 (C): CA 58.787 58.787 62.762 -3.975 RESID 40 (C): CB 44.304 44.304 26.105 18.199 RESID 40 (C): H 7.745 7.745 8.616 -0.871 RESID 41 (E): N 120.521 120.521 119.374 1.147 RESID 41 (E): HA 4.338 4.338 4.145 0.193 RESID 41 (E): CA 56.224 56.224 57.505 -1.281 RESID 41 (E): CB 31.100 31.100 29.228 1.872 RESID 41 (E): H 7.680 7.680 8.040 -0.360 RESID 42 (D): N 121.236 121.236 120.395 0.841 RESID 42 (D): HA 4.592 4.592 4.408 0.184 RESID 42 (D): CA 54.574 54.574 56.357 -1.783 RESID 42 (D): CB 41.194 41.194 40.742 0.452 RESID 42 (D): H 8.254 8.254 7.762 0.492 RESID 43 (A): N 124.610 124.610 122.583 2.027 RESID 43 (A): HA 4.480 4.480 4.170 0.310 RESID 43 (A): CA 51.986 51.986 52.367 -0.381 RESID 43 (A): CB 20.651 20.651 19.585 1.066 RESID 43 (A): H 8.104 8.104 7.679 0.425 RESID 44 (E): N 121.280 121.280 122.968 -1.688 RESID 44 (E): HA 4.227 4.227 4.314 -0.087 RESID 44 (E): CA 57.213 57.213 56.468 0.745 RESID 44 (E): H 8.565 8.565 8.391 0.174 RESID 45 (G): N 111.878 111.878 115.209 -3.331 RESID 45 (G): CA 45.797 45.797 44.928 0.869 RESID 45 (G): H 8.749 8.749 8.869 -0.120 RESID 46 (A): N 122.249 122.249 124.078 -1.829 RESID 46 (A): HA 4.556 4.556 4.468 0.088 RESID 46 (A): CA 51.249 51.249 52.276 -1.027 RESID 46 (A): CB 21.348 21.348 19.622 1.726 RESID 46 (A): H 7.818 7.818 7.663 0.155 RESID 47 (T): N 116.571 116.571 114.834 1.737 RESID 47 (T): HA 4.305 4.305 4.489 -0.184 RESID 47 (T): CA 61.924 61.924 61.480 0.444 RESID 47 (T): H 8.387 8.387 8.169 0.218 RESID 48 (V): N 127.683 127.683 126.746 0.937 RESID 48 (V): HA 4.633 4.633 4.292 0.341 RESID 48 (V): CB 34.335 34.335 31.854 2.481 RESID 48 (V): H 8.695 8.695 8.450 0.245 RESID 49 (L): N 129.662 129.662 127.974 1.688 RESID 49 (L): HA 4.722 4.722 4.625 0.097 RESID 49 (L): CA 53.810 53.810 54.373 -0.563 RESID 49 (L): CB 44.590 44.590 44.149 0.441 RESID 49 (L): H 8.594 8.594 8.333 0.261 RESID 50 (C): N 123.551 123.551 123.754 -0.203 RESID 50 (C): HA 5.739 5.739 4.779 0.960 RESID 50 (C): CA 54.289 54.289 57.595 -3.306 RESID 50 (C): CB 46.424 46.424 28.427 17.997 RESID 50 (C): H 8.910 8.910 8.289 0.621 RESID 51 (C): N 119.604 119.604 126.047 -6.443 RESID 51 (C): HA 5.369 5.369 4.862 0.507 RESID 51 (C): CA 51.599 51.599 55.743 -4.144 RESID 51 (C): CB 45.504 45.504 27.699 17.805 RESID 51 (C): H 9.281 9.281 8.986 0.295 RESID 52 (P): HA 4.978 4.978 4.305 0.673 RESID 52 (P): C 175.082 175.082 176.656 -1.574 RESID 52 (P): CA 64.434 64.434 63.707 0.727 RESID 52 (P): CB 32.434 32.434 32.023 0.411 RESID 53 (E): N 121.348 121.348 119.263 2.085 RESID 53 (E): HA 4.551 4.551 4.346 0.205 RESID 53 (E): C 174.317 174.317 174.716 -0.399 RESID 53 (E): CA 55.705 55.705 54.836 0.869 RESID 53 (E): CB 32.075 32.075 30.816 1.259 RESID 53 (E): H 7.232 7.232 7.849 -0.617 RESID 54 (D): N 118.893 118.893 117.783 1.110 RESID 54 (D): HA 4.870 4.870 4.637 0.233 RESID 54 (D): C 177.950 177.950 176.136 1.814 RESID 54 (D): CA 55.550 55.550 53.159 2.391 RESID 54 (D): CB 41.587 41.587 41.607 -0.020 RESID 54 (D): H 8.230 8.230 8.362 -0.132 RESID 55 (L): N 113.945 113.945 119.157 -5.212 RESID 55 (L): HA 3.690 3.690 3.823 -0.133 RESID 55 (L): C 176.734 176.734 176.562 0.172 RESID 55 (L): CA 55.646 55.646 55.338 0.308 RESID 55 (L): CB 37.694 37.694 39.332 -1.638 RESID 55 (L): H 9.462 9.462 8.864 0.598 RESID 56 (C): N 112.784 112.784 118.598 -5.814 RESID 56 (C): HA 4.514 4.514 4.484 0.030 RESID 56 (C): CA 56.921 56.921 57.903 -0.982 RESID 56 (C): CB 46.728 46.728 27.997 18.731 RESID 56 (C): H 7.647 7.647 9.045 -1.398 N HA C CA CB H RESID 3 (C): -1.389 -0.010 -0.040 -5.866 ----- -0.259 RESID 4 (N): -1.152 0.196 ----- 0.245 -0.382 0.557 RESID 5 (T): -0.375 0.070 0.606 0.326 -2.188 -0.391 RESID 6 (L): 1.132 -0.383 ----- -0.008 1.210 0.337 RESID 7 (D): -3.820 -0.044 -0.791 -0.227 -0.389 0.431 RESID 8 (G): 0.442 ----- 0.086 0.414 ----- -0.113 RESID 9 (G): 0.419 ----- 1.040 -0.143 ----- -0.270 RESID 10 (T): -1.367 0.479 ----- -0.316 1.373 0.095 RESID 11 (E): -1.630 -0.167 -1.180 0.445 -0.042 -0.096 RESID 12 (E): 4.616 -0.085 0.307 0.059 0.508 0.136 RESID 13 (C): 1.190 0.125 ----- -6.652 10.813 0.573 RESID 14 (I): 3.887 -0.179 ----- 1.809 ----- -0.012 RESID 15 (P): ----- 0.069 ----- 0.423 2.418 ----- RESID 16 (G): 0.695 ----- ----- 0.168 ----- 0.446 RESID 17 (I): -2.383 -0.205 ----- 0.641 0.967 -0.199 RESID 18 (Y): ----- -0.083 ----- 1.934 2.659 ----- RESID 19 (N): -2.694 -0.114 -0.195 -0.707 -1.502 -0.479 RESID 20 (V): -1.282 0.130 -0.406 -0.048 1.738 0.106 RESID 21 (C): 0.752 0.700 -3.387 -5.370 8.184 1.079 RESID 22 (V): -2.169 1.018 ----- -0.879 1.397 1.130 RESID 23 (H): 0.429 0.755 ----- -0.152 2.944 0.660 RESID 24 (Y): 2.770 0.118 ----- -0.508 1.485 0.264 RESID 25 (K): ----- 0.386 -1.468 0.792 2.010 -0.196 RESID 26 (S): 4.518 0.255 0.478 -1.280 0.739 0.720 RESID 27 (E): -2.353 -0.090 ----- 1.056 -0.209 0.174 RESID 28 (D): -5.112 0.135 0.153 -0.414 1.799 -0.135 RESID 29 (E): 2.359 0.191 -0.861 0.210 0.956 -0.111 RESID 30 (E): 0.918 0.628 -0.205 -0.940 0.683 -0.202 RESID 31 (Y): -2.018 0.014 0.241 0.946 -0.563 0.493 RESID 32 (K): 0.849 0.624 ----- 0.041 1.526 0.073 RESID 33 (S): -3.301 -0.145 1.829 0.285 0.881 0.018 RESID 34 (C): -2.595 0.683 2.162 -0.446 15.676 0.169 RESID 35 (G): 3.627 ----- ----- 0.055 ----- 0.996 RESID 36 (I): -1.967 0.262 ----- 0.811 ----- 0.555 RESID 37 (Q): ----- 0.140 ----- ----- -0.035 ----- RESID 38 (E): 0.698 0.010 -0.176 0.651 ----- 0.459 RESID 39 (E): 0.640 -0.073 -1.727 -1.035 -0.217 0.030 RESID 40 (C): -1.812 0.119 -2.237 -3.975 18.199 -0.871 RESID 41 (E): 1.147 0.193 ----- -1.281 1.872 -0.360 RESID 42 (D): 0.841 0.184 ----- -1.783 0.452 0.492 RESID 43 (A): 2.027 0.310 ----- -0.381 1.066 0.425 RESID 44 (E): -1.688 -0.087 ----- 0.745 ----- 0.174 RESID 45 (G): -3.331 ----- ----- 0.869 ----- -0.120 RESID 46 (A): -1.829 0.088 ----- -1.027 1.726 0.155 RESID 47 (T): 1.737 -0.184 ----- 0.444 ----- 0.218 RESID 48 (V): 0.937 0.341 ----- ----- 2.481 0.245 RESID 49 (L): 1.688 0.097 ----- -0.563 0.441 0.261 RESID 50 (C): -0.203 0.960 ----- -3.306 17.997 0.621 RESID 51 (C): -6.443 0.507 ----- -4.144 17.805 0.295 RESID 52 (P): ----- 0.673 -1.574 0.727 0.411 ----- RESID 53 (E): 2.085 0.205 -0.399 0.869 1.259 -0.617 RESID 54 (D): 1.110 0.233 1.814 2.391 -0.020 -0.132 RESID 55 (L): -5.212 -0.133 0.172 0.308 -1.638 0.598 RESID 56 (C): -5.814 0.030 ----- -0.982 18.731 -1.398 DATA CS_STAT_INFO N RMS: 2.690 ppm Count: 50 Average Difference: 0.297 +/- 2.701 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 60 Average Difference: -0.183 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.248 ppm Count: 26 Average Difference: 0.225 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 1.875 ppm Count: 53 Average Difference: 0.489 +/- 1.828 ppm DATA CS_STAT_INFO CB RMS: 6.442 ppm Count: 44 Average Difference: -3.046 +/- 5.742 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 51 Average Difference: -0.135 +/- 0.469 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.516 5.147 RESID 2 (Q): HA 5.398 5.398 4.972 0.426 RESID 2 (Q): C 174.668 174.668 174.898 -0.230 RESID 2 (Q): CA 53.772 53.772 54.971 -1.200 RESID 2 (Q): CB 32.023 32.023 32.966 -0.943 RESID 2 (Q): H 8.383 8.383 8.468 -0.085 RESID 3 (C): N 118.829 118.829 120.300 -1.471 RESID 3 (C): HA 5.146 5.146 5.112 0.034 RESID 3 (C): C 174.118 174.118 174.123 -0.005 RESID 3 (C): CA 51.967 51.967 57.992 -6.025 RESID 3 (C): H 9.023 9.023 9.305 -0.282 RESID 4 (N): N 119.446 119.446 120.205 -0.759 RESID 4 (N): HA 5.032 5.032 4.930 0.102 RESID 4 (N): CA 54.360 54.360 54.035 0.325 RESID 4 (N): CB 39.627 39.627 40.010 -0.383 RESID 4 (N): H 9.225 9.225 8.625 0.600 RESID 5 (T): N 109.185 109.185 108.239 0.946 RESID 5 (T): HA 4.934 4.934 4.852 0.082 RESID 5 (T): C 176.984 176.984 176.120 0.864 RESID 5 (T): CA 60.188 60.188 59.301 0.887 RESID 5 (T): CB 70.286 70.286 72.598 -2.312 RESID 5 (T): H 7.823 7.823 8.169 -0.346 RESID 6 (L): N 123.023 123.023 119.593 3.430 RESID 6 (L): HA 3.973 3.973 4.346 -0.373 RESID 6 (L): CA 57.624 57.624 57.816 -0.193 RESID 6 (L): CB 42.892 42.892 41.796 1.096 RESID 6 (L): H 8.958 8.958 8.939 0.019 RESID 7 (D): N 115.117 115.117 118.615 -3.498 RESID 7 (D): HA 4.534 4.534 4.560 -0.026 RESID 7 (D): C 176.415 176.415 177.026 -0.611 RESID 7 (D): CA 53.740 53.740 53.561 0.179 RESID 7 (D): CB 40.155 40.155 40.218 -0.063 RESID 7 (D): H 8.258 8.258 7.767 0.491 RESID 8 (G): N 106.811 106.811 106.278 0.533 RESID 8 (G): C 174.831 174.831 174.921 -0.090 RESID 8 (G): CA 45.409 45.409 45.079 0.330 RESID 8 (G): H 7.669 7.669 7.762 -0.093 RESID 9 (G): N 109.185 109.185 108.982 0.203 RESID 9 (G): C 173.522 173.522 173.301 0.221 RESID 9 (G): CA 44.078 44.078 44.241 -0.163 RESID 9 (G): H 7.501 7.501 7.828 -0.327 RESID 10 (T): N 109.837 109.837 111.130 -1.293 RESID 10 (T): HA 5.220 5.220 4.618 0.602 RESID 10 (T): CA 60.357 60.357 60.788 -0.431 RESID 10 (T): CB 72.680 72.680 71.101 1.579 RESID 10 (T): H 8.115 8.115 8.005 0.110 RESID 11 (E): N 121.356 121.356 122.804 -1.448 RESID 11 (E): HA 4.626 4.626 4.760 -0.134 RESID 11 (E): C 174.150 174.150 175.181 -1.031 RESID 11 (E): CA 54.669 54.669 54.358 0.312 RESID 11 (E): CB 33.344 33.344 33.582 -0.238 RESID 11 (E): H 9.133 9.133 9.289 -0.156 RESID 12 (E): N 125.546 125.546 120.676 4.870 RESID 12 (E): HA 4.466 4.466 4.512 -0.046 RESID 12 (E): C 176.388 176.388 175.914 0.474 RESID 12 (E): CA 55.607 55.607 55.392 0.215 RESID 12 (E): CB 29.840 29.840 29.901 -0.061 RESID 12 (E): H 8.710 8.710 8.555 0.155 RESID 13 (C): N 125.853 125.853 124.955 0.898 RESID 13 (C): HA 4.917 4.917 4.840 0.077 RESID 13 (C): CA 52.626 52.626 59.159 -6.533 RESID 13 (C): CB 37.284 37.284 28.460 8.823 RESID 13 (C): H 8.840 8.840 8.594 0.246 RESID 14 (I): N 127.700 127.700 126.002 1.698 RESID 14 (I): HA 4.292 4.292 4.184 0.108 RESID 14 (I): CA 60.386 60.386 59.495 0.891 RESID 14 (I): H 8.387 8.387 8.771 -0.384 RESID 15 (P): HA 4.429 4.429 4.457 -0.028 RESID 15 (P): CA 63.787 63.787 64.579 -0.792 RESID 15 (P): CB 32.406 32.406 31.966 0.439 RESID 16 (G): N 111.774 111.774 105.123 6.651 RESID 16 (G): CA 46.034 46.034 45.018 1.016 RESID 16 (G): H 8.752 8.752 8.386 0.366 RESID 17 (I): N 118.758 118.758 119.009 -0.251 RESID 17 (I): HA 3.970 3.970 4.196 -0.226 RESID 17 (I): CA 62.088 62.088 61.445 0.643 RESID 17 (I): CB 39.291 39.291 39.778 -0.486 RESID 17 (I): H 7.527 7.527 7.197 0.330 RESID 18 (Y): HA 4.700 4.700 4.587 0.113 RESID 18 (Y): CA 57.373 57.373 56.974 0.399 RESID 18 (Y): CB 39.765 39.765 37.135 2.630 RESID 19 (N): N 118.488 118.488 120.728 -2.240 RESID 19 (N): HA 4.748 4.748 4.819 -0.071 RESID 19 (N): C 174.728 174.728 174.974 -0.246 RESID 19 (N): CA 52.796 52.796 53.416 -0.620 RESID 19 (N): CB 39.389 39.389 41.183 -1.794 RESID 19 (N): H 8.512 8.512 8.921 -0.409 RESID 20 (V): N 114.324 114.324 114.385 -0.061 RESID 20 (V): HA 4.687 4.687 4.574 0.113 RESID 20 (V): C 173.641 173.641 173.899 -0.258 RESID 20 (V): CA 60.122 60.122 59.986 0.136 RESID 20 (V): CB 36.941 36.941 35.251 1.690 RESID 20 (V): H 8.064 8.064 7.874 0.190 RESID 21 (C): N 117.375 117.375 117.468 -0.093 RESID 21 (C): HA 5.531 5.531 4.836 0.695 RESID 21 (C): C 169.343 169.343 172.726 -3.383 RESID 21 (C): CA 52.500 52.500 58.002 -5.502 RESID 21 (C): CB 38.420 38.420 29.643 8.777 RESID 21 (C): H 9.308 9.308 8.256 1.052 RESID 22 (V): N 118.966 118.966 120.538 -1.572 RESID 22 (V): HA 5.479 5.479 4.438 1.041 RESID 22 (V): CA 60.604 60.604 60.830 -0.226 RESID 22 (V): CB 36.237 36.237 35.321 0.916 RESID 22 (V): H 9.168 9.168 8.020 1.148 RESID 23 (H): N 127.041 127.041 126.248 0.793 RESID 23 (H): HA 5.515 5.515 4.770 0.745 RESID 23 (H): CA 54.238 54.238 54.394 -0.156 RESID 23 (H): CB 34.402 34.402 31.644 2.758 RESID 23 (H): H 9.214 9.214 8.476 0.738 RESID 24 (Y): N 132.376 132.376 129.519 2.857 RESID 24 (Y): HA 4.623 4.623 4.433 0.190 RESID 24 (Y): CA 56.650 56.650 57.051 -0.401 RESID 24 (Y): CB 41.048 41.048 39.486 1.562 RESID 24 (Y): H 8.967 8.967 8.715 0.252 RESID 25 (K): HA 4.829 4.829 4.418 0.411 RESID 25 (K): C 173.479 173.479 174.707 -1.228 RESID 25 (K): CA 56.248 56.248 55.242 1.006 RESID 25 (K): CB 36.269 36.269 34.409 1.860 RESID 25 (K): H 8.028 8.028 8.117 -0.089 RESID 26 (S): N 125.633 125.633 121.645 3.988 RESID 26 (S): HA 4.959 4.959 4.737 0.222 RESID 26 (S): C 174.081 174.081 173.827 0.254 RESID 26 (S): CA 56.012 56.012 57.285 -1.273 RESID 26 (S): CB 66.581 66.581 65.847 0.734 RESID 26 (S): H 9.314 9.314 8.683 0.631 RESID 27 (E): N 118.790 118.790 120.892 -2.102 RESID 27 (E): HA 4.076 4.076 4.195 -0.119 RESID 27 (E): CA 59.149 59.149 58.017 1.132 RESID 27 (E): CB 29.512 29.512 29.997 -0.485 RESID 27 (E): H 8.848 8.848 8.754 0.094 RESID 28 (D): N 114.555 114.555 118.630 -4.075 RESID 28 (D): HA 4.818 4.818 4.660 0.158 RESID 28 (D): C 175.500 175.500 175.290 0.210 RESID 28 (D): CA 54.565 54.565 54.930 -0.365 RESID 28 (D): CB 43.282 43.282 41.538 1.744 RESID 28 (D): H 8.145 8.145 8.164 -0.019 RESID 29 (E): N 119.483 119.483 117.067 2.416 RESID 29 (E): HA 4.785 4.785 4.593 0.192 RESID 29 (E): C 173.282 173.282 174.119 -0.837 RESID 29 (E): CA 55.671 55.671 55.478 0.193 RESID 29 (E): CB 33.870 33.870 32.887 0.983 RESID 29 (E): H 7.774 7.774 7.892 -0.118 RESID 30 (E): N 122.376 122.376 120.705 1.671 RESID 30 (E): HA 5.483 5.483 4.908 0.575 RESID 30 (E): C 174.486 174.486 174.268 0.218 RESID 30 (E): CA 55.052 55.052 56.167 -1.115 RESID 30 (E): CB 32.853 32.853 32.505 0.348 RESID 30 (E): H 8.419 8.419 8.613 -0.194 RESID 31 (Y): N 119.914 119.914 121.245 -1.331 RESID 31 (Y): HA 4.990 4.990 4.987 0.003 RESID 31 (Y): C 173.240 173.240 172.762 0.478 RESID 31 (Y): CA 57.358 57.358 56.533 0.825 RESID 31 (Y): CB 40.759 40.759 40.352 0.407 RESID 31 (Y): H 9.089 9.089 8.669 0.420 RESID 32 (K): N 121.363 121.363 120.650 0.713 RESID 32 (K): HA 5.456 5.456 4.914 0.542 RESID 32 (K): CA 55.934 55.934 55.846 0.088 RESID 32 (K): CB 37.342 37.342 35.387 1.955 RESID 32 (K): H 8.643 8.643 8.486 0.157 RESID 33 (S): N 113.477 113.477 116.750 -3.273 RESID 33 (S): HA 4.599 4.599 4.683 -0.084 RESID 33 (S): C 174.210 174.210 171.970 2.240 RESID 33 (S): CA 58.123 58.123 58.291 -0.168 RESID 33 (S): CB 66.263 66.263 64.746 1.518 RESID 33 (S): H 8.151 8.151 8.222 -0.071 RESID 34 (C): N 118.998 118.998 121.665 -2.667 RESID 34 (C): HA 5.294 5.294 4.581 0.713 RESID 34 (C): C 175.636 175.636 173.214 2.422 RESID 34 (C): CA 58.728 58.728 59.386 -0.658 RESID 34 (C): CB 45.514 45.514 29.941 15.573 RESID 34 (C): H 8.652 8.652 8.486 0.166 RESID 35 (G): N 112.013 112.013 108.281 3.732 RESID 35 (G): CA 45.922 45.922 45.932 -0.010 RESID 35 (G): H 9.451 9.451 8.387 1.064 RESID 36 (I): N 118.738 118.738 119.343 -0.605 RESID 36 (I): HA 4.851 4.851 4.709 0.142 RESID 36 (I): CA 59.877 59.877 58.923 0.954 RESID 36 (I): H 8.576 8.576 8.069 0.507 RESID 37 (Q): HA 3.947 3.947 3.911 0.036 RESID 37 (Q): CB 28.265 28.265 28.514 -0.249 RESID 38 (E): N 117.838 117.838 116.990 0.848 RESID 38 (E): HA 4.054 4.054 3.973 0.081 RESID 38 (E): C 177.610 177.610 177.185 0.425 RESID 38 (E): CA 59.831 59.831 59.737 0.094 RESID 38 (E): H 9.140 9.140 8.547 0.593 RESID 39 (E): N 117.727 117.727 116.751 0.976 RESID 39 (E): HA 4.362 4.362 4.294 0.068 RESID 39 (E): C 177.387 177.387 177.933 -0.546 RESID 39 (E): CA 57.157 57.157 57.918 -0.761 RESID 39 (E): CB 29.808 29.808 30.212 -0.404 RESID 39 (E): H 7.933 7.933 7.850 0.083 RESID 40 (C): N 117.847 117.847 119.353 -1.506 RESID 40 (C): HA 4.372 4.372 4.391 -0.019 RESID 40 (C): C 174.430 174.430 176.943 -2.513 RESID 40 (C): CA 58.787 58.787 62.190 -3.402 RESID 40 (C): CB 44.304 44.304 27.348 16.956 RESID 40 (C): H 7.745 7.745 8.344 -0.599 RESID 41 (E): N 120.521 120.521 120.857 -0.336 RESID 41 (E): HA 4.338 4.338 4.123 0.215 RESID 41 (E): CA 56.224 56.224 58.166 -1.942 RESID 41 (E): CB 31.100 31.100 29.550 1.550 RESID 41 (E): H 7.680 7.680 8.164 -0.484 RESID 42 (D): N 121.236 121.236 118.623 2.613 RESID 42 (D): HA 4.592 4.592 4.427 0.165 RESID 42 (D): CA 54.574 54.574 56.005 -1.431 RESID 42 (D): CB 41.194 41.194 40.846 0.348 RESID 42 (D): H 8.254 8.254 8.098 0.156 RESID 43 (A): N 124.610 124.610 122.513 2.097 RESID 43 (A): HA 4.480 4.480 4.354 0.126 RESID 43 (A): CA 51.986 51.986 52.467 -0.481 RESID 43 (A): CB 20.651 20.651 19.769 0.882 RESID 43 (A): H 8.104 8.104 7.293 0.811 RESID 44 (E): N 121.280 121.280 123.204 -1.924 RESID 44 (E): HA 4.227 4.227 4.276 -0.049 RESID 44 (E): CA 57.213 57.213 56.104 1.109 RESID 44 (E): H 8.565 8.565 8.345 0.220 RESID 45 (G): N 111.878 111.878 114.624 -2.746 RESID 45 (G): CA 45.797 45.797 45.151 0.646 RESID 45 (G): H 8.749 8.749 9.006 -0.257 RESID 46 (A): N 122.249 122.249 125.162 -2.913 RESID 46 (A): HA 4.556 4.556 4.436 0.120 RESID 46 (A): CA 51.249 51.249 52.486 -1.238 RESID 46 (A): CB 21.348 21.348 19.599 1.749 RESID 46 (A): H 7.818 7.818 7.667 0.151 RESID 47 (T): N 116.571 116.571 115.382 1.189 RESID 47 (T): HA 4.305 4.305 4.509 -0.204 RESID 47 (T): CA 61.924 61.924 61.733 0.190 RESID 47 (T): H 8.387 8.387 8.198 0.189 RESID 48 (V): N 127.683 127.683 124.998 2.685 RESID 48 (V): HA 4.633 4.633 4.355 0.278 RESID 48 (V): CB 34.335 34.335 33.161 1.174 RESID 48 (V): H 8.695 8.695 8.371 0.324 RESID 49 (L): N 129.662 129.662 127.480 2.182 RESID 49 (L): HA 4.722 4.722 4.708 0.014 RESID 49 (L): CA 53.810 53.810 54.514 -0.704 RESID 49 (L): CB 44.590 44.590 43.571 1.019 RESID 49 (L): H 8.594 8.594 8.175 0.419 RESID 50 (C): N 123.551 123.551 124.259 -0.708 RESID 50 (C): HA 5.739 5.739 4.780 0.959 RESID 50 (C): CA 54.289 54.289 57.695 -3.406 RESID 50 (C): CB 46.424 46.424 28.373 18.051 RESID 50 (C): H 8.910 8.910 8.272 0.638 RESID 51 (C): N 119.604 119.604 125.886 -6.282 RESID 51 (C): HA 5.369 5.369 4.857 0.512 RESID 51 (C): CA 51.599 51.599 55.680 -4.081 RESID 51 (C): CB 45.504 45.504 27.865 17.639 RESID 51 (C): H 9.281 9.281 9.002 0.279 RESID 52 (P): HA 4.978 4.978 4.330 0.648 RESID 52 (P): C 175.082 175.082 176.424 -1.342 RESID 52 (P): CA 64.434 64.434 63.733 0.701 RESID 52 (P): CB 32.434 32.434 32.280 0.154 RESID 53 (E): N 121.348 121.348 119.361 1.987 RESID 53 (E): HA 4.551 4.551 4.408 0.143 RESID 53 (E): C 174.317 174.317 175.346 -1.029 RESID 53 (E): CA 55.705 55.705 55.454 0.251 RESID 53 (E): CB 32.075 32.075 30.559 1.516 RESID 53 (E): H 7.232 7.232 7.810 -0.578 RESID 54 (D): N 118.893 118.893 117.481 1.412 RESID 54 (D): HA 4.870 4.870 4.562 0.308 RESID 54 (D): C 177.950 177.950 176.301 1.649 RESID 54 (D): CA 55.550 55.550 53.382 2.168 RESID 54 (D): CB 41.587 41.587 41.660 -0.072 RESID 54 (D): H 8.230 8.230 8.363 -0.133 RESID 55 (L): N 113.945 113.945 118.552 -4.607 RESID 55 (L): HA 3.690 3.690 3.841 -0.151 RESID 55 (L): C 176.734 176.734 176.511 0.223 RESID 55 (L): CA 55.646 55.646 55.302 0.344 RESID 55 (L): CB 37.694 37.694 39.527 -1.833 RESID 55 (L): H 9.462 9.462 8.771 0.691 RESID 56 (C): N 112.784 112.784 119.136 -6.352 RESID 56 (C): HA 4.514 4.514 4.437 0.077 RESID 56 (C): CA 56.921 56.921 58.097 -1.176 RESID 56 (C): CB 46.728 46.728 27.885 18.843 RESID 56 (C): H 7.647 7.647 9.040 -1.393 N HA C CA CB H RESID 3 (C): -1.471 0.034 -0.005 -6.025 ----- -0.282 RESID 4 (N): -0.759 0.102 ----- 0.325 -0.383 0.600 RESID 5 (T): 0.946 0.082 0.864 0.887 -2.312 -0.346 RESID 6 (L): 3.430 -0.373 ----- -0.193 1.096 0.019 RESID 7 (D): -3.498 -0.026 -0.611 0.179 -0.063 0.491 RESID 8 (G): 0.533 ----- -0.090 0.330 ----- -0.093 RESID 9 (G): 0.203 ----- 0.221 -0.163 ----- -0.327 RESID 10 (T): -1.293 0.602 ----- -0.431 1.579 0.110 RESID 11 (E): -1.448 -0.134 -1.031 0.312 -0.238 -0.156 RESID 12 (E): 4.870 -0.046 0.474 0.215 -0.061 0.155 RESID 13 (C): 0.898 0.077 ----- -6.533 8.823 0.246 RESID 14 (I): 1.698 0.108 ----- 0.891 ----- -0.384 RESID 15 (P): ----- -0.028 ----- -0.792 0.439 ----- RESID 16 (G): 6.651 ----- ----- 1.016 ----- 0.366 RESID 17 (I): -0.251 -0.226 ----- 0.643 -0.486 0.330 RESID 18 (Y): ----- 0.113 ----- 0.399 2.630 ----- RESID 19 (N): -2.240 -0.071 -0.246 -0.620 -1.794 -0.409 RESID 20 (V): -0.061 0.113 -0.258 0.136 1.690 0.190 RESID 21 (C): -0.093 0.695 -3.383 -5.502 8.777 1.052 RESID 22 (V): -1.572 1.041 ----- -0.226 0.916 1.148 RESID 23 (H): 0.793 0.745 ----- -0.156 2.758 0.738 RESID 24 (Y): 2.857 0.190 ----- -0.401 1.562 0.252 RESID 25 (K): ----- 0.411 -1.228 1.006 1.860 -0.089 RESID 26 (S): 3.988 0.222 0.254 -1.273 0.734 0.631 RESID 27 (E): -2.102 -0.119 ----- 1.132 -0.485 0.094 RESID 28 (D): -4.075 0.158 0.210 -0.365 1.744 -0.019 RESID 29 (E): 2.416 0.192 -0.837 0.193 0.983 -0.118 RESID 30 (E): 1.671 0.575 0.218 -1.115 0.348 -0.194 RESID 31 (Y): -1.331 0.003 0.478 0.825 0.407 0.420 RESID 32 (K): 0.713 0.542 ----- 0.088 1.955 0.157 RESID 33 (S): -3.273 -0.084 2.240 -0.168 1.518 -0.071 RESID 34 (C): -2.667 0.713 2.422 -0.658 15.573 0.166 RESID 35 (G): 3.732 ----- ----- -0.010 ----- 1.064 RESID 36 (I): -0.605 0.142 ----- 0.954 ----- 0.507 RESID 37 (Q): ----- 0.036 ----- ----- -0.249 ----- RESID 38 (E): 0.848 0.081 0.425 0.094 ----- 0.593 RESID 39 (E): 0.976 0.068 -0.546 -0.761 -0.404 0.083 RESID 40 (C): -1.506 -0.019 -2.513 -3.402 16.956 -0.599 RESID 41 (E): -0.336 0.215 ----- -1.942 1.550 -0.484 RESID 42 (D): 2.613 0.165 ----- -1.431 0.348 0.156 RESID 43 (A): 2.097 0.126 ----- -0.481 0.882 0.811 RESID 44 (E): -1.924 -0.049 ----- 1.109 ----- 0.220 RESID 45 (G): -2.746 ----- ----- 0.646 ----- -0.257 RESID 46 (A): -2.913 0.120 ----- -1.238 1.749 0.151 RESID 47 (T): 1.189 -0.204 ----- 0.190 ----- 0.189 RESID 48 (V): 2.685 0.278 ----- ----- 1.174 0.324 RESID 49 (L): 2.182 0.014 ----- -0.704 1.019 0.419 RESID 50 (C): -0.708 0.959 ----- -3.406 18.051 0.638 RESID 51 (C): -6.282 0.512 ----- -4.081 17.639 0.279 RESID 52 (P): ----- 0.648 -1.342 0.701 0.154 ----- RESID 53 (E): 1.987 0.143 -1.029 0.251 1.516 -0.578 RESID 54 (D): 1.412 0.308 1.649 2.168 -0.072 -0.133 RESID 55 (L): -4.607 -0.151 0.223 0.344 -1.833 0.691 RESID 56 (C): -6.352 0.077 ----- -1.176 18.843 -1.393 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 50 Average Difference: -0.048 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 60 Average Difference: -0.194 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 26 Average Difference: 0.141 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.843 ppm Count: 53 Average Difference: 0.555 +/- 1.775 ppm DATA CS_STAT_INFO CB RMS: 6.290 ppm Count: 44 Average Difference: -2.862 +/- 5.665 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 51 Average Difference: -0.143 +/- 0.470 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.663 125.663 120.628 5.035 RESID 2 (Q): HA 5.398 5.398 5.036 0.362 RESID 2 (Q): C 174.668 174.668 174.724 -0.056 RESID 2 (Q): CA 53.772 53.772 54.642 -0.870 RESID 2 (Q): CB 32.023 32.023 32.501 -0.478 RESID 2 (Q): H 8.383 8.383 8.566 -0.183 RESID 3 (C): N 118.829 118.829 119.894 -1.065 RESID 3 (C): HA 5.146 5.146 5.005 0.141 RESID 3 (C): C 174.118 174.118 174.262 -0.144 RESID 3 (C): CA 51.967 51.967 57.799 -5.832 RESID 3 (C): H 9.023 9.023 9.235 -0.212 RESID 4 (N): N 119.446 119.446 121.423 -1.977 RESID 4 (N): HA 5.032 5.032 4.967 0.065 RESID 4 (N): CA 54.360 54.360 53.854 0.506 RESID 4 (N): CB 39.627 39.627 40.122 -0.495 RESID 4 (N): H 9.225 9.225 8.512 0.713 RESID 5 (T): N 109.185 109.185 108.053 1.132 RESID 5 (T): HA 4.934 4.934 4.864 0.070 RESID 5 (T): C 176.984 176.984 176.263 0.721 RESID 5 (T): CA 60.188 60.188 59.361 0.827 RESID 5 (T): CB 70.286 70.286 72.686 -2.400 RESID 5 (T): H 7.823 7.823 8.189 -0.366 RESID 6 (L): N 123.023 123.023 120.311 2.712 RESID 6 (L): HA 3.973 3.973 4.332 -0.359 RESID 6 (L): CA 57.624 57.624 57.642 -0.018 RESID 6 (L): CB 42.892 42.892 41.713 1.179 RESID 6 (L): H 8.958 8.958 8.967 -0.009 RESID 7 (D): N 115.117 115.117 118.885 -3.768 RESID 7 (D): HA 4.534 4.534 4.580 -0.046 RESID 7 (D): C 176.415 176.415 177.169 -0.754 RESID 7 (D): CA 53.740 53.740 54.090 -0.349 RESID 7 (D): CB 40.155 40.155 40.682 -0.527 RESID 7 (D): H 8.258 8.258 7.696 0.562 RESID 8 (G): N 106.811 106.811 105.884 0.927 RESID 8 (G): C 174.831 174.831 174.801 0.030 RESID 8 (G): CA 45.409 45.409 45.015 0.394 RESID 8 (G): H 7.669 7.669 7.853 -0.184 RESID 9 (G): N 109.185 109.185 108.954 0.231 RESID 9 (G): C 173.522 173.522 172.846 0.676 RESID 9 (G): CA 44.078 44.078 44.085 -0.007 RESID 9 (G): H 7.501 7.501 7.687 -0.186 RESID 10 (T): N 109.837 109.837 111.576 -1.739 RESID 10 (T): HA 5.220 5.220 4.753 0.467 RESID 10 (T): CA 60.357 60.357 60.480 -0.123 RESID 10 (T): CB 72.680 72.680 71.563 1.117 RESID 10 (T): H 8.115 8.115 8.009 0.106 RESID 11 (E): N 121.356 121.356 121.816 -0.460 RESID 11 (E): HA 4.626 4.626 4.773 -0.147 RESID 11 (E): C 174.150 174.150 175.238 -1.088 RESID 11 (E): CA 54.669 54.669 54.422 0.247 RESID 11 (E): CB 33.344 33.344 32.909 0.435 RESID 11 (E): H 9.133 9.133 9.200 -0.067 RESID 12 (E): N 125.546 125.546 122.188 3.358 RESID 12 (E): HA 4.466 4.466 4.475 -0.009 RESID 12 (E): C 176.388 176.388 175.898 0.490 RESID 12 (E): CA 55.607 55.607 55.953 -0.346 RESID 12 (E): CB 29.840 29.840 30.300 -0.460 RESID 12 (E): H 8.710 8.710 8.619 0.091 RESID 13 (C): N 125.853 125.853 124.169 1.684 RESID 13 (C): HA 4.917 4.917 4.614 0.303 RESID 13 (C): CA 52.626 52.626 59.381 -6.755 RESID 13 (C): CB 37.284 37.284 26.829 10.455 RESID 13 (C): H 8.840 8.840 8.323 0.517 RESID 14 (I): N 127.700 127.700 123.508 4.192 RESID 14 (I): HA 4.292 4.292 4.420 -0.128 RESID 14 (I): CA 60.386 60.386 59.632 0.754 RESID 14 (I): H 8.387 8.387 8.483 -0.096 RESID 15 (P): HA 4.429 4.429 4.414 0.015 RESID 15 (P): CA 63.787 63.787 63.991 -0.204 RESID 15 (P): CB 32.406 32.406 32.090 0.316 RESID 16 (G): N 111.774 111.774 108.312 3.462 RESID 16 (G): CA 46.034 46.034 45.294 0.740 RESID 16 (G): H 8.752 8.752 8.380 0.371 RESID 17 (I): N 118.758 118.758 119.057 -0.299 RESID 17 (I): HA 3.970 3.970 4.088 -0.118 RESID 17 (I): CA 62.088 62.088 59.920 2.168 RESID 17 (I): CB 39.291 39.291 40.434 -1.143 RESID 17 (I): H 7.527 7.527 7.189 0.338 RESID 18 (Y): HA 4.700 4.700 4.336 0.364 RESID 18 (Y): CA 57.373 57.373 58.325 -0.952 RESID 18 (Y): CB 39.765 39.765 35.867 3.898 RESID 19 (N): N 118.488 118.488 117.201 1.287 RESID 19 (N): HA 4.748 4.748 4.852 -0.104 RESID 19 (N): C 174.728 174.728 174.738 -0.010 RESID 19 (N): CA 52.796 52.796 53.384 -0.588 RESID 19 (N): CB 39.389 39.389 41.219 -1.830 RESID 19 (N): H 8.512 8.512 8.998 -0.486 RESID 20 (V): N 114.324 114.324 116.741 -2.417 RESID 20 (V): HA 4.687 4.687 4.601 0.086 RESID 20 (V): C 173.641 173.641 174.097 -0.456 RESID 20 (V): CA 60.122 60.122 59.787 0.335 RESID 20 (V): CB 36.941 36.941 34.053 2.888 RESID 20 (V): H 8.064 8.064 8.119 -0.055 RESID 21 (C): N 117.375 117.375 116.043 1.332 RESID 21 (C): HA 5.531 5.531 4.803 0.728 RESID 21 (C): C 169.343 169.343 172.805 -3.462 RESID 21 (C): CA 52.500 52.500 57.405 -4.905 RESID 21 (C): CB 38.420 38.420 29.978 8.442 RESID 21 (C): H 9.308 9.308 8.101 1.207 RESID 22 (V): N 118.966 118.966 120.960 -1.994 RESID 22 (V): HA 5.479 5.479 4.499 0.980 RESID 22 (V): CA 60.604 60.604 61.679 -1.075 RESID 22 (V): CB 36.237 36.237 35.132 1.105 RESID 22 (V): H 9.168 9.168 8.316 0.852 RESID 23 (H): N 127.041 127.041 126.681 0.360 RESID 23 (H): HA 5.515 5.515 4.763 0.752 RESID 23 (H): CA 54.238 54.238 54.396 -0.158 RESID 23 (H): CB 34.402 34.402 31.469 2.933 RESID 23 (H): H 9.214 9.214 8.552 0.662 RESID 24 (Y): N 132.376 132.376 129.621 2.755 RESID 24 (Y): HA 4.623 4.623 4.494 0.129 RESID 24 (Y): CA 56.650 56.650 57.146 -0.496 RESID 24 (Y): CB 41.048 41.048 39.513 1.535 RESID 24 (Y): H 8.967 8.967 8.652 0.315 RESID 25 (K): HA 4.829 4.829 4.447 0.382 RESID 25 (K): C 173.479 173.479 174.905 -1.426 RESID 25 (K): CA 56.248 56.248 55.476 0.772 RESID 25 (K): CB 36.269 36.269 34.340 1.929 RESID 25 (K): H 8.028 8.028 8.216 -0.188 RESID 26 (S): N 125.633 125.633 121.306 4.327 RESID 26 (S): HA 4.959 4.959 4.712 0.247 RESID 26 (S): C 174.081 174.081 173.554 0.527 RESID 26 (S): CA 56.012 56.012 57.363 -1.351 RESID 26 (S): CB 66.581 66.581 66.123 0.458 RESID 26 (S): H 9.314 9.314 8.642 0.672 RESID 27 (E): N 118.790 118.790 121.065 -2.275 RESID 27 (E): HA 4.076 4.076 4.130 -0.054 RESID 27 (E): CA 59.149 59.149 57.875 1.274 RESID 27 (E): CB 29.512 29.512 29.792 -0.280 RESID 27 (E): H 8.848 8.848 8.599 0.249 RESID 28 (D): N 114.555 114.555 119.995 -5.440 RESID 28 (D): HA 4.818 4.818 4.692 0.126 RESID 28 (D): C 175.500 175.500 175.596 -0.096 RESID 28 (D): CA 54.565 54.565 54.930 -0.365 RESID 28 (D): CB 43.282 43.282 41.548 1.734 RESID 28 (D): H 8.145 8.145 8.335 -0.190 RESID 29 (E): N 119.483 119.483 117.798 1.685 RESID 29 (E): HA 4.785 4.785 4.592 0.193 RESID 29 (E): C 173.282 173.282 173.951 -0.669 RESID 29 (E): CA 55.671 55.671 55.486 0.185 RESID 29 (E): CB 33.870 33.870 32.559 1.311 RESID 29 (E): H 7.774 7.774 7.956 -0.182 RESID 30 (E): N 122.376 122.376 121.319 1.057 RESID 30 (E): HA 5.483 5.483 4.843 0.640 RESID 30 (E): C 174.486 174.486 174.686 -0.200 RESID 30 (E): CA 55.052 55.052 56.024 -0.972 RESID 30 (E): CB 32.853 32.853 32.106 0.747 RESID 30 (E): H 8.419 8.419 8.612 -0.193 RESID 31 (Y): N 119.914 119.914 121.912 -1.998 RESID 31 (Y): HA 4.990 4.990 4.968 0.022 RESID 31 (Y): C 173.240 173.240 173.011 0.229 RESID 31 (Y): CA 57.358 57.358 56.323 1.035 RESID 31 (Y): CB 40.759 40.759 41.273 -0.514 RESID 31 (Y): H 9.089 9.089 8.547 0.542 RESID 32 (K): N 121.363 121.363 120.702 0.661 RESID 32 (K): HA 5.456 5.456 4.899 0.557 RESID 32 (K): CA 55.934 55.934 55.953 -0.019 RESID 32 (K): CB 37.342 37.342 35.490 1.852 RESID 32 (K): H 8.643 8.643 8.472 0.171 RESID 33 (S): N 113.477 113.477 116.234 -2.757 RESID 33 (S): HA 4.599 4.599 4.578 0.021 RESID 33 (S): C 174.210 174.210 172.245 1.965 RESID 33 (S): CA 58.123 58.123 57.950 0.173 RESID 33 (S): CB 66.263 66.263 64.761 1.502 RESID 33 (S): H 8.151 8.151 8.234 -0.083 RESID 34 (C): N 118.998 118.998 120.496 -1.498 RESID 34 (C): HA 5.294 5.294 4.569 0.725 RESID 34 (C): C 175.636 175.636 173.203 2.433 RESID 34 (C): CA 58.728 58.728 59.339 -0.611 RESID 34 (C): CB 45.514 45.514 29.719 15.795 RESID 34 (C): H 8.652 8.652 8.549 0.103 RESID 35 (G): N 112.013 112.013 108.424 3.589 RESID 35 (G): CA 45.922 45.922 46.029 -0.107 RESID 35 (G): H 9.451 9.451 8.423 1.028 RESID 36 (I): N 118.738 118.738 118.921 -0.183 RESID 36 (I): HA 4.851 4.851 4.717 0.134 RESID 36 (I): CA 59.877 59.877 58.613 1.264 RESID 36 (I): H 8.576 8.576 7.895 0.681 RESID 37 (Q): HA 3.947 3.947 3.885 0.062 RESID 37 (Q): CB 28.265 28.265 27.683 0.582 RESID 38 (E): N 117.838 117.838 116.897 0.941 RESID 38 (E): HA 4.054 4.054 4.122 -0.068 RESID 38 (E): C 177.610 177.610 178.080 -0.470 RESID 38 (E): CA 59.831 59.831 59.022 0.810 RESID 38 (E): H 9.140 9.140 8.750 0.390 RESID 39 (E): N 117.727 117.727 117.398 0.329 RESID 39 (E): HA 4.362 4.362 4.365 -0.003 RESID 39 (E): C 177.387 177.387 178.640 -1.253 RESID 39 (E): CA 57.157 57.157 57.818 -0.661 RESID 39 (E): CB 29.808 29.808 30.090 -0.282 RESID 39 (E): H 7.933 7.933 7.885 0.048 RESID 40 (C): N 117.847 117.847 118.849 -1.002 RESID 40 (C): HA 4.372 4.372 4.448 -0.076 RESID 40 (C): C 174.430 174.430 176.370 -1.940 RESID 40 (C): CA 58.787 58.787 61.474 -2.688 RESID 40 (C): CB 44.304 44.304 27.457 16.847 RESID 40 (C): H 7.745 7.745 8.416 -0.671 RESID 41 (E): N 120.521 120.521 120.077 0.444 RESID 41 (E): HA 4.338 4.338 4.254 0.084 RESID 41 (E): CA 56.224 56.224 56.374 -0.150 RESID 41 (E): CB 31.100 31.100 28.928 2.172 RESID 41 (E): H 7.680 7.680 8.063 -0.383 RESID 42 (D): N 121.236 121.236 118.681 2.555 RESID 42 (D): HA 4.592 4.592 4.418 0.174 RESID 42 (D): CA 54.574 54.574 56.372 -1.798 RESID 42 (D): CB 41.194 41.194 40.605 0.589 RESID 42 (D): H 8.254 8.254 7.623 0.631 RESID 43 (A): N 124.610 124.610 121.966 2.644 RESID 43 (A): HA 4.480 4.480 4.377 0.103 RESID 43 (A): CA 51.986 51.986 52.038 -0.052 RESID 43 (A): CB 20.651 20.651 19.120 1.531 RESID 43 (A): H 8.104 8.104 7.375 0.729 RESID 44 (E): N 121.280 121.280 124.179 -2.899 RESID 44 (E): HA 4.227 4.227 4.210 0.017 RESID 44 (E): CA 57.213 57.213 56.554 0.659 RESID 44 (E): H 8.565 8.565 8.533 0.032 RESID 45 (G): N 111.878 111.878 113.952 -2.074 RESID 45 (G): CA 45.797 45.797 44.739 1.058 RESID 45 (G): H 8.749 8.749 8.748 0.001 RESID 46 (A): N 122.249 122.249 123.312 -1.063 RESID 46 (A): HA 4.556 4.556 4.631 -0.075 RESID 46 (A): CA 51.249 51.249 51.773 -0.524 RESID 46 (A): CB 21.348 21.348 19.893 1.455 RESID 46 (A): H 7.818 7.818 7.801 0.017 RESID 47 (T): N 116.571 116.571 115.331 1.240 RESID 47 (T): HA 4.305 4.305 4.491 -0.186 RESID 47 (T): CA 61.924 61.924 61.727 0.197 RESID 47 (T): H 8.387 8.387 8.143 0.244 RESID 48 (V): N 127.683 127.683 127.155 0.528 RESID 48 (V): HA 4.633 4.633 4.261 0.372 RESID 48 (V): CB 34.335 34.335 31.939 2.396 RESID 48 (V): H 8.695 8.695 8.702 -0.007 RESID 49 (L): N 129.662 129.662 128.513 1.149 RESID 49 (L): HA 4.722 4.722 4.647 0.075 RESID 49 (L): CA 53.810 53.810 54.511 -0.701 RESID 49 (L): CB 44.590 44.590 43.868 0.722 RESID 49 (L): H 8.594 8.594 8.286 0.308 RESID 50 (C): N 123.551 123.551 123.591 -0.040 RESID 50 (C): HA 5.739 5.739 4.760 0.979 RESID 50 (C): CA 54.289 54.289 57.553 -3.264 RESID 50 (C): CB 46.424 46.424 28.383 18.041 RESID 50 (C): H 8.910 8.910 8.284 0.626 RESID 51 (C): N 119.604 119.604 126.038 -6.434 RESID 51 (C): HA 5.369 5.369 4.859 0.510 RESID 51 (C): CA 51.599 51.599 55.709 -4.110 RESID 51 (C): CB 45.504 45.504 27.723 17.782 RESID 51 (C): H 9.281 9.281 8.978 0.303 RESID 52 (P): HA 4.978 4.978 4.282 0.696 RESID 52 (P): C 175.082 175.082 176.670 -1.588 RESID 52 (P): CA 64.434 64.434 63.813 0.621 RESID 52 (P): CB 32.434 32.434 32.245 0.189 RESID 53 (E): N 121.348 121.348 118.731 2.617 RESID 53 (E): HA 4.551 4.551 4.451 0.100 RESID 53 (E): C 174.317 174.317 175.295 -0.978 RESID 53 (E): CA 55.705 55.705 55.195 0.510 RESID 53 (E): CB 32.075 32.075 30.783 1.292 RESID 53 (E): H 7.232 7.232 7.815 -0.583 RESID 54 (D): N 118.893 118.893 118.545 0.348 RESID 54 (D): HA 4.870 4.870 4.504 0.366 RESID 54 (D): C 177.950 177.950 176.288 1.662 RESID 54 (D): CA 55.550 55.550 53.344 2.206 RESID 54 (D): CB 41.587 41.587 42.193 -0.606 RESID 54 (D): H 8.230 8.230 8.342 -0.112 RESID 55 (L): N 113.945 113.945 119.121 -5.176 RESID 55 (L): HA 3.690 3.690 3.840 -0.150 RESID 55 (L): C 176.734 176.734 176.563 0.171 RESID 55 (L): CA 55.646 55.646 55.316 0.331 RESID 55 (L): CB 37.694 37.694 38.964 -1.270 RESID 55 (L): H 9.462 9.462 8.928 0.534 RESID 56 (C): N 112.784 112.784 118.775 -5.991 RESID 56 (C): HA 4.514 4.514 4.420 0.094 RESID 56 (C): CA 56.921 56.921 58.074 -1.153 RESID 56 (C): CB 46.728 46.728 27.748 18.980 RESID 56 (C): H 7.647 7.647 9.034 -1.387 N HA C CA CB H RESID 3 (C): -1.065 0.141 -0.144 -5.832 ----- -0.212 RESID 4 (N): -1.977 0.065 ----- 0.506 -0.495 0.713 RESID 5 (T): 1.132 0.070 0.721 0.827 -2.400 -0.366 RESID 6 (L): 2.712 -0.359 ----- -0.018 1.179 -0.009 RESID 7 (D): -3.768 -0.046 -0.754 -0.349 -0.527 0.562 RESID 8 (G): 0.927 ----- 0.030 0.394 ----- -0.184 RESID 9 (G): 0.231 ----- 0.676 -0.007 ----- -0.186 RESID 10 (T): -1.739 0.467 ----- -0.123 1.117 0.106 RESID 11 (E): -0.460 -0.147 -1.088 0.247 0.435 -0.067 RESID 12 (E): 3.358 -0.009 0.490 -0.346 -0.460 0.091 RESID 13 (C): 1.684 0.303 ----- -6.755 10.455 0.517 RESID 14 (I): 4.192 -0.128 ----- 0.754 ----- -0.096 RESID 15 (P): ----- 0.015 ----- -0.204 0.316 ----- RESID 16 (G): 3.462 ----- ----- 0.740 ----- 0.371 RESID 17 (I): -0.299 -0.118 ----- 2.168 -1.143 0.338 RESID 18 (Y): ----- 0.364 ----- -0.952 3.898 ----- RESID 19 (N): 1.287 -0.104 -0.010 -0.588 -1.830 -0.486 RESID 20 (V): -2.417 0.086 -0.456 0.335 2.888 -0.055 RESID 21 (C): 1.332 0.728 -3.462 -4.905 8.442 1.207 RESID 22 (V): -1.994 0.980 ----- -1.075 1.105 0.852 RESID 23 (H): 0.360 0.752 ----- -0.158 2.933 0.662 RESID 24 (Y): 2.755 0.129 ----- -0.496 1.535 0.315 RESID 25 (K): ----- 0.382 -1.426 0.772 1.929 -0.188 RESID 26 (S): 4.327 0.247 0.527 -1.351 0.458 0.672 RESID 27 (E): -2.275 -0.054 ----- 1.274 -0.280 0.249 RESID 28 (D): -5.440 0.126 -0.096 -0.365 1.734 -0.190 RESID 29 (E): 1.685 0.193 -0.669 0.185 1.311 -0.182 RESID 30 (E): 1.057 0.640 -0.200 -0.972 0.747 -0.193 RESID 31 (Y): -1.998 0.022 0.229 1.035 -0.514 0.542 RESID 32 (K): 0.661 0.557 ----- -0.019 1.852 0.171 RESID 33 (S): -2.757 0.021 1.965 0.173 1.502 -0.083 RESID 34 (C): -1.498 0.725 2.433 -0.611 15.795 0.103 RESID 35 (G): 3.589 ----- ----- -0.107 ----- 1.028 RESID 36 (I): -0.183 0.134 ----- 1.264 ----- 0.681 RESID 37 (Q): ----- 0.062 ----- ----- 0.582 ----- RESID 38 (E): 0.941 -0.068 -0.470 0.810 ----- 0.390 RESID 39 (E): 0.329 -0.003 -1.253 -0.661 -0.282 0.048 RESID 40 (C): -1.002 -0.076 -1.940 -2.688 16.847 -0.671 RESID 41 (E): 0.444 0.084 ----- -0.150 2.172 -0.383 RESID 42 (D): 2.555 0.174 ----- -1.798 0.589 0.631 RESID 43 (A): 2.644 0.103 ----- -0.052 1.531 0.729 RESID 44 (E): -2.899 0.017 ----- 0.659 ----- 0.032 RESID 45 (G): -2.074 ----- ----- 1.058 ----- 0.001 RESID 46 (A): -1.063 -0.075 ----- -0.524 1.455 0.017 RESID 47 (T): 1.240 -0.186 ----- 0.197 ----- 0.244 RESID 48 (V): 0.528 0.372 ----- ----- 2.396 -0.007 RESID 49 (L): 1.149 0.075 ----- -0.701 0.722 0.308 RESID 50 (C): -0.040 0.979 ----- -3.264 18.041 0.626 RESID 51 (C): -6.434 0.510 ----- -4.110 17.782 0.303 RESID 52 (P): ----- 0.696 -1.588 0.621 0.189 ----- RESID 53 (E): 2.617 0.100 -0.978 0.510 1.292 -0.583 RESID 54 (D): 0.348 0.366 1.662 2.206 -0.606 -0.112 RESID 55 (L): -5.176 -0.150 0.171 0.331 -1.270 0.534 RESID 56 (C): -5.991 0.094 ----- -1.153 18.980 -1.387 DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 50 Average Difference: -0.001 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 60 Average Difference: -0.186 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.235 ppm Count: 26 Average Difference: 0.219 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 1.797 ppm Count: 53 Average Difference: 0.455 +/- 1.755 ppm DATA CS_STAT_INFO CB RMS: 6.398 ppm Count: 44 Average Difference: -2.998 +/- 5.717 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 51 Average Difference: -0.142 +/- 0.469 ppm