For BMRB entry 19632: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.302 -0.012 RESID 2 (A): CA 53.589 53.589 52.604 0.985 RESID 2 (A): CB 19.556 19.556 18.948 0.608 RESID 5 (D): N 116.992 116.992 122.032 -5.040 RESID 5 (D): HA 4.622 4.622 4.717 -0.095 RESID 5 (D): CA 54.508 54.508 54.698 -0.190 RESID 5 (D): CB 41.375 41.375 41.438 -0.063 RESID 5 (D): H 8.372 8.372 8.359 0.013 RESID 6 (A): N 124.275 124.275 126.678 -2.403 RESID 6 (A): HA 4.582 4.582 4.561 0.021 RESID 6 (A): CA 48.068 48.068 50.654 -2.586 RESID 6 (A): CB 18.765 18.765 19.041 -0.276 RESID 6 (A): H 7.984 7.984 8.332 -0.348 RESID 7 (P): HA 4.486 4.486 4.536 -0.050 RESID 7 (P): CA 63.406 63.406 62.059 1.347 RESID 7 (P): CB 32.491 32.491 32.833 -0.342 RESID 8 (S): N 115.947 115.947 113.501 2.446 RESID 8 (S): HA 4.483 4.483 4.162 0.321 RESID 8 (S): CA 58.635 58.635 59.361 -0.726 RESID 8 (S): CB 64.447 64.447 62.804 1.643 RESID 8 (S): H 8.424 8.424 8.369 0.055 RESID 9 (G): N 109.902 109.902 113.712 -3.810 RESID 9 (G): CA 45.804 45.804 45.375 0.429 RESID 9 (G): H 8.352 8.352 8.107 0.245 RESID 10 (E): N 119.364 119.364 119.774 -0.410 RESID 10 (E): HA 4.808 4.808 4.092 0.716 RESID 10 (E): CA 53.481 53.481 56.092 -2.611 RESID 10 (E): CB 30.956 30.956 28.626 2.330 RESID 10 (E): H 8.071 8.071 8.225 -0.154 RESID 11 (P): HA 5.012 5.012 4.878 0.134 RESID 11 (P): CA 63.350 63.350 62.828 0.522 RESID 11 (P): CB 34.176 34.176 32.519 1.657 RESID 12 (D): N 122.007 122.007 124.240 -2.233 RESID 12 (D): HA 5.030 5.030 4.831 0.199 RESID 12 (D): CA 53.249 53.249 52.841 0.408 RESID 12 (D): CB 45.006 45.006 43.999 1.007 RESID 12 (D): H 9.396 9.396 8.885 0.511 RESID 13 (V): N 120.517 120.517 120.287 0.230 RESID 13 (V): HA 5.090 5.090 4.760 0.330 RESID 13 (V): CA 59.653 59.653 59.867 -0.214 RESID 13 (V): CB 35.347 35.347 33.622 1.725 RESID 13 (V): H 8.402 8.402 8.390 0.012 RESID 14 (T): N 122.388 122.388 126.142 -3.754 RESID 14 (T): HA 4.465 4.465 4.382 0.083 RESID 14 (T): CA 61.591 61.591 62.343 -0.752 RESID 14 (T): CB 71.537 71.537 68.835 2.702 RESID 14 (T): H 8.397 8.397 8.778 -0.381 RESID 15 (I): N 125.929 125.929 128.543 -2.614 RESID 15 (I): HA 4.882 4.882 4.051 0.831 RESID 15 (I): CA 60.655 60.655 61.282 -0.627 RESID 15 (I): CB 40.004 40.004 37.703 2.301 RESID 15 (I): H 8.628 8.628 8.637 -0.009 RESID 16 (R): N 125.332 125.332 128.464 -3.132 RESID 16 (R): HA 4.662 4.662 4.717 -0.055 RESID 16 (R): CA 54.731 54.731 53.522 1.209 RESID 16 (R): CB 33.731 33.731 33.469 0.262 RESID 16 (R): H 9.057 9.057 8.540 0.517 RESID 17 (Q): N 121.044 121.044 119.046 1.998 RESID 17 (Q): HA 4.803 4.803 4.679 0.124 RESID 17 (Q): CA 55.241 55.241 55.269 -0.028 RESID 17 (Q): CB 30.461 30.461 30.845 -0.384 RESID 17 (Q): H 8.508 8.508 8.561 -0.053 RESID 18 (E): N 125.409 125.409 125.841 -0.432 RESID 18 (E): HA 4.529 4.529 4.504 0.025 RESID 18 (E): CA 55.018 55.018 54.543 0.475 RESID 18 (E): CB 31.654 31.654 28.302 3.352 RESID 18 (E): H 8.394 8.394 8.549 -0.155 RESID 19 (G): N 114.286 114.286 114.661 -0.375 RESID 19 (G): CA 47.887 47.887 45.760 2.127 RESID 19 (G): H 8.804 8.804 8.199 0.605 RESID 20 (D): N 124.137 124.137 125.831 -1.694 RESID 20 (D): HA 4.536 4.536 4.826 -0.290 RESID 20 (D): CA 54.019 54.019 54.162 -0.143 RESID 20 (D): CB 41.053 41.053 40.893 0.160 RESID 20 (D): H 8.519 8.519 8.580 -0.061 RESID 21 (K): N 116.711 116.711 119.200 -2.489 RESID 21 (K): HA 4.648 4.648 5.163 -0.515 RESID 21 (K): CA 55.468 55.468 54.457 1.011 RESID 21 (K): CB 34.941 34.941 34.453 0.488 RESID 21 (K): H 7.696 7.696 7.192 0.504 RESID 22 (T): N 118.655 118.655 122.860 -4.205 RESID 22 (T): HA 4.541 4.541 4.524 0.017 RESID 22 (T): CA 62.936 62.936 63.228 -0.292 RESID 22 (T): CB 70.275 70.275 68.283 1.992 RESID 22 (T): H 7.994 7.994 8.625 -0.631 RESID 23 (I): N 126.114 126.114 129.394 -3.280 RESID 23 (I): HA 4.699 4.699 4.064 0.635 RESID 23 (I): CA 59.119 59.119 60.556 -1.437 RESID 23 (I): CB 40.729 40.729 37.518 3.211 RESID 23 (I): H 8.957 8.957 8.463 0.494 RESID 24 (Q): N 123.560 123.560 128.002 -4.442 RESID 24 (Q): HA 5.121 5.121 4.602 0.519 RESID 24 (Q): CA 53.653 53.653 54.450 -0.797 RESID 24 (Q): CB 30.573 30.573 29.191 1.382 RESID 24 (Q): H 8.932 8.932 8.781 0.151 RESID 25 (E): N 122.651 122.651 125.087 -2.436 RESID 25 (E): HA 4.462 4.462 4.350 0.112 RESID 25 (E): CA 55.548 55.548 55.740 -0.192 RESID 25 (E): CB 32.644 32.644 29.997 2.647 RESID 25 (E): H 8.987 8.987 8.866 0.121 RESID 26 (Y): N 124.044 124.044 126.605 -2.561 RESID 26 (Y): HA 4.756 4.756 4.584 0.172 RESID 26 (Y): CA 58.317 58.317 58.481 -0.164 RESID 26 (Y): CB 38.543 38.543 37.144 1.399 RESID 26 (Y): H 8.930 8.930 8.851 0.079 RESID 27 (R): N 119.739 119.739 123.877 -4.138 RESID 27 (R): HA 5.657 5.657 5.100 0.557 RESID 27 (R): CA 53.860 53.860 54.902 -1.042 RESID 27 (R): CB 36.310 36.310 32.490 3.820 RESID 27 (R): H 8.496 8.496 8.534 -0.038 RESID 28 (V): N 115.698 115.698 124.026 -8.328 RESID 28 (V): HA 4.526 4.526 4.205 0.321 RESID 28 (V): CA 60.002 60.002 64.334 -4.332 RESID 28 (V): CB 34.889 34.889 33.118 1.771 RESID 28 (V): H 8.716 8.716 8.169 0.547 RESID 29 (N): N 128.827 128.827 119.409 9.418 RESID 29 (N): HA 4.309 4.309 4.765 -0.456 RESID 29 (N): CA 54.385 54.385 52.863 1.522 RESID 29 (N): CB 38.270 38.270 36.909 1.361 RESID 29 (N): H 9.605 9.605 8.495 1.110 RESID 30 (G): N 103.111 103.111 109.226 -6.115 RESID 30 (G): CA 45.901 45.901 45.936 -0.035 RESID 30 (G): H 8.784 8.784 8.640 0.144 RESID 31 (F): N 123.693 123.693 119.419 4.274 RESID 31 (F): HA 4.529 4.529 4.724 -0.195 RESID 31 (F): CA 57.924 57.924 56.453 1.471 RESID 31 (F): CB 40.207 40.207 42.105 -1.898 RESID 31 (F): H 8.191 8.191 7.847 0.344 RESID 32 (L): N 130.348 130.348 129.688 0.660 RESID 32 (L): HA 4.427 4.427 4.386 0.041 RESID 32 (L): CA 55.517 55.517 55.100 0.417 RESID 32 (L): CB 42.468 42.468 41.346 1.122 RESID 32 (L): H 8.171 8.171 8.267 -0.096 RESID 33 (Y): N 124.923 124.923 123.202 1.721 RESID 33 (Y): HA 4.557 4.557 4.812 -0.255 RESID 33 (Y): CA 56.404 56.404 56.752 -0.348 RESID 33 (Y): CB 39.131 39.131 39.981 -0.850 RESID 33 (Y): H 8.415 8.415 8.997 -0.582 RESID 34 (A): N 120.211 120.211 120.872 -0.661 RESID 34 (A): HA 5.528 5.528 5.426 0.102 RESID 34 (A): CA 52.196 52.196 51.344 0.851 RESID 34 (A): CB 22.633 22.633 22.191 0.442 RESID 34 (A): H 7.399 7.399 7.241 0.158 RESID 35 (I): N 118.197 118.197 122.050 -3.853 RESID 35 (I): HA 5.157 5.157 4.914 0.243 RESID 35 (I): CA 60.000 60.000 60.100 -0.100 RESID 35 (I): CB 43.639 43.639 41.449 2.190 RESID 35 (I): H 9.224 9.224 8.922 0.302 RESID 36 (K): N 127.872 127.872 129.480 -1.608 RESID 36 (K): HA 4.204 4.204 4.645 -0.441 RESID 36 (K): CA 55.245 55.245 54.688 0.557 RESID 36 (K): CB 36.092 36.092 33.652 2.440 RESID 36 (K): H 9.708 9.708 8.651 1.057 RESID 37 (V): N 128.005 128.005 127.668 0.337 RESID 37 (V): HA 4.043 4.043 4.480 -0.437 RESID 37 (V): CA 61.840 61.840 59.811 2.029 RESID 37 (V): CB 32.523 32.523 34.022 -1.499 RESID 37 (V): H 8.551 8.551 7.564 0.987 RESID 38 (V): N 125.034 125.034 129.723 -4.689 RESID 38 (V): HA 4.277 4.277 4.394 -0.117 RESID 38 (V): CA 59.287 59.287 58.371 0.916 RESID 38 (V): CB 32.568 32.568 31.684 0.884 RESID 38 (V): H 8.668 8.668 8.834 -0.166 RESID 39 (P): HA 4.565 4.565 4.970 -0.405 RESID 39 (P): CA 62.202 62.202 61.756 0.446 RESID 39 (P): CB 32.887 32.887 32.704 0.183 RESID 40 (K): N 121.622 121.622 122.827 -1.205 RESID 40 (K): HA 3.877 3.877 3.953 -0.076 RESID 40 (K): CA 58.950 58.950 58.276 0.674 RESID 40 (K): CB 32.988 32.988 32.439 0.549 RESID 40 (K): H 8.275 8.275 8.552 -0.277 RESID 41 (H): N 114.012 114.012 117.651 -3.639 RESID 41 (H): HA 4.795 4.795 4.679 0.116 RESID 41 (H): CA 54.904 54.904 55.297 -0.393 RESID 41 (H): CB 30.835 30.835 28.888 1.947 RESID 41 (H): H 8.040 8.040 8.140 -0.100 RESID 42 (G): N 109.068 109.068 108.901 0.167 RESID 42 (G): CA 44.482 44.482 44.905 -0.423 RESID 42 (G): H 7.966 7.966 8.348 -0.382 RESID 43 (K): N 120.287 120.287 118.973 1.314 RESID 43 (K): HA 4.680 4.680 4.021 0.659 RESID 43 (K): CA 54.392 54.392 56.343 -1.952 RESID 43 (K): CB 33.511 33.511 31.406 2.105 RESID 43 (K): H 8.209 8.209 7.746 0.463 RESID 44 (P): HA 5.013 5.013 5.107 -0.094 RESID 44 (P): CA 62.744 62.744 62.927 -0.183 RESID 44 (P): CB 33.747 33.747 32.627 1.119 RESID 45 (Y): N 115.140 115.140 115.479 -0.339 RESID 45 (Y): HA 4.897 4.897 4.686 0.211 RESID 45 (Y): CA 56.387 56.387 56.119 0.268 RESID 45 (Y): CB 40.574 40.574 39.612 0.962 RESID 45 (Y): H 8.176 8.176 7.900 0.276 RESID 46 (F): N 115.001 115.001 118.584 -3.583 RESID 46 (F): HA 5.662 5.662 4.720 0.942 RESID 46 (F): CA 56.395 56.395 57.146 -0.751 RESID 46 (F): CB 43.736 43.736 41.456 2.280 RESID 46 (F): H 8.607 8.607 9.175 -0.568 RESID 47 (L): N 121.747 121.747 125.905 -4.158 RESID 47 (L): HA 5.339 5.339 5.037 0.302 RESID 47 (L): CA 54.116 54.116 53.921 0.195 RESID 47 (L): CB 44.357 44.357 44.180 0.177 RESID 47 (L): H 9.631 9.631 8.915 0.716 RESID 48 (V): N 122.850 122.850 127.243 -4.393 RESID 48 (V): HA 4.476 4.476 4.652 -0.176 RESID 48 (V): CA 61.559 61.559 61.312 0.247 RESID 48 (V): CB 35.232 35.232 33.680 1.552 RESID 48 (V): H 9.334 9.334 9.466 -0.132 RESID 49 (R): N 129.488 129.488 128.111 1.377 RESID 49 (R): HA 3.045 3.045 3.529 -0.484 RESID 49 (R): CA 56.623 56.623 54.867 1.756 RESID 49 (R): CB 31.326 31.326 28.962 2.364 RESID 49 (R): H 8.451 8.451 8.607 -0.156 RESID 50 (A): N 131.016 131.016 129.901 1.115 RESID 50 (A): HA 4.418 4.418 4.219 0.199 RESID 50 (A): CA 51.502 51.502 51.524 -0.022 RESID 50 (A): CB 20.364 20.364 19.875 0.489 RESID 50 (A): H 8.524 8.524 7.815 0.709 RESID 51 (D): N 112.516 112.516 117.928 -5.412 RESID 51 (D): HA 4.413 4.413 4.392 0.021 RESID 51 (D): CA 54.301 54.301 54.867 -0.566 RESID 51 (D): CB 41.710 41.710 40.747 0.963 RESID 51 (D): H 8.597 8.597 8.196 0.401 RESID 52 (G): N 106.147 106.147 110.012 -3.865 RESID 52 (G): CA 45.499 45.499 44.459 1.040 RESID 52 (G): H 8.378 8.378 8.095 0.283 RESID 53 (S): N 115.000 115.000 117.662 -2.662 RESID 53 (S): HA 4.439 4.439 4.455 -0.016 RESID 53 (S): CA 60.282 60.282 57.149 3.133 RESID 53 (S): CB 64.175 64.175 63.048 1.127 RESID 53 (S): H 8.677 8.677 8.608 0.069 RESID 54 (D): N 119.220 119.220 122.108 -2.888 RESID 54 (D): HA 4.595 4.595 4.504 0.091 RESID 54 (D): CA 55.689 55.689 55.055 0.634 RESID 54 (D): CB 41.326 41.326 41.417 -0.091 RESID 54 (D): H 8.364 8.364 7.799 0.565 RESID 55 (G): N 107.460 107.460 108.317 -0.857 RESID 55 (G): CA 47.210 47.210 44.722 2.488 RESID 55 (G): H 7.801 7.801 8.248 -0.447 RESID 56 (N): N 116.076 116.076 118.051 -1.975 RESID 56 (N): HA 4.997 4.997 5.705 -0.708 RESID 56 (N): CA 53.235 53.235 52.229 1.006 RESID 56 (N): CB 41.540 41.540 41.636 -0.096 RESID 56 (N): H 7.919 7.919 7.870 0.049 RESID 57 (F): N 118.405 118.405 122.303 -3.898 RESID 57 (F): HA 5.043 5.043 5.297 -0.254 RESID 57 (F): CA 56.786 56.786 56.333 0.453 RESID 57 (F): CB 44.374 44.374 43.819 0.555 RESID 57 (F): H 9.203 9.203 8.989 0.214 RESID 58 (I): N 118.503 118.503 119.816 -1.313 RESID 58 (I): HA 4.507 4.507 4.641 -0.134 RESID 58 (I): CA 60.493 60.493 58.716 1.777 RESID 58 (I): CB 42.447 42.447 39.824 2.623 RESID 58 (I): H 9.222 9.222 9.134 0.088 RESID 59 (R): N 126.283 126.283 125.929 0.354 RESID 59 (R): HA 5.111 5.111 5.595 -0.484 RESID 59 (R): CA 55.839 55.839 54.945 0.894 RESID 59 (R): CB 32.157 32.157 32.138 0.019 RESID 59 (R): H 9.298 9.298 8.752 0.546 RESID 60 (S): N 119.913 119.913 116.564 3.349 RESID 60 (S): HA 3.887 3.887 4.305 -0.418 RESID 60 (S): CA 62.373 62.373 61.027 1.346 RESID 60 (S): CB 62.777 62.777 63.559 -0.782 RESID 60 (S): H 9.698 9.698 9.014 0.684 RESID 61 (D): N 117.504 117.504 120.994 -3.490 RESID 61 (D): HA 4.764 4.764 4.473 0.291 RESID 61 (D): CA 53.789 53.789 56.327 -2.538 RESID 61 (D): CB 40.082 40.082 41.312 -1.230 RESID 61 (D): H 8.769 8.769 8.659 0.110 RESID 62 (Q): N 118.595 118.595 115.765 2.830 RESID 62 (Q): HA 4.779 4.779 4.607 0.172 RESID 62 (Q): CA 54.066 54.066 53.734 0.332 RESID 62 (Q): CB 30.309 30.309 30.413 -0.104 RESID 62 (Q): H 7.467 7.467 7.580 -0.113 RESID 63 (P): HA 4.662 4.662 4.658 0.004 RESID 63 (P): CB 32.293 32.293 32.045 0.248 RESID 64 (D): N 116.697 116.697 117.330 -0.633 RESID 64 (D): HA 4.662 4.662 4.624 0.038 RESID 64 (D): CA 54.449 54.449 54.543 -0.094 RESID 64 (D): CB 41.201 41.201 40.372 0.829 RESID 64 (D): H 8.389 8.389 8.499 -0.110 RESID 65 (K): N 119.781 119.781 120.448 -0.667 RESID 65 (K): HA 4.547 4.547 4.568 -0.021 RESID 65 (K): CA 55.469 55.469 55.465 0.004 RESID 65 (K): CB 34.796 34.796 34.613 0.183 RESID 65 (K): H 7.592 7.592 7.480 0.112 RESID 66 (L): N 125.131 125.131 124.770 0.361 RESID 66 (L): HA 4.708 4.708 4.484 0.224 RESID 66 (L): CA 54.496 54.496 54.546 -0.050 RESID 66 (L): CB 44.010 44.010 42.960 1.050 RESID 66 (L): H 8.300 8.300 8.464 -0.164 RESID 67 (I): N 124.524 124.524 124.484 0.040 RESID 67 (I): HA 4.447 4.447 4.537 -0.090 RESID 67 (I): CA 57.824 57.824 57.122 0.702 RESID 67 (I): CB 40.744 40.744 38.704 2.040 RESID 67 (I): H 9.427 9.427 9.012 0.415 RESID 68 (P): HA 4.649 4.649 4.620 0.029 RESID 68 (P): CB 32.644 32.644 32.116 0.528 RESID 69 (Q): N 119.126 119.126 118.395 0.731 RESID 69 (Q): HA 3.730 3.730 3.979 -0.249 RESID 69 (Q): CA 59.447 59.447 59.953 -0.506 RESID 69 (Q): CB 28.819 28.819 28.392 0.427 RESID 69 (Q): H 8.386 8.386 8.566 -0.180 RESID 70 (W): N 112.076 112.076 115.155 -3.079 RESID 70 (W): HA 4.525 4.525 4.543 -0.018 RESID 70 (W): CA 58.197 58.197 58.194 0.003 RESID 70 (W): CB 28.016 28.016 28.336 -0.320 RESID 70 (W): H 6.972 6.972 7.800 -0.828 RESID 71 (E): N 119.388 119.388 118.879 0.509 RESID 71 (E): HA 4.249 4.249 4.304 -0.056 RESID 71 (E): CA 56.654 56.654 57.399 -0.745 RESID 71 (E): CB 30.938 30.938 30.533 0.405 RESID 71 (E): H 7.386 7.386 7.205 0.181 RESID 72 (I): N 115.759 115.759 117.640 -1.881 RESID 72 (I): HA 3.324 3.324 3.719 -0.395 RESID 72 (I): CA 64.205 64.205 64.091 0.115 RESID 72 (I): CB 38.012 38.012 37.861 0.151 RESID 72 (I): H 6.754 6.754 7.765 -1.011 RESID 73 (F): N 115.942 115.942 117.338 -1.396 RESID 73 (F): HA 4.248 4.248 3.784 0.464 RESID 73 (F): CA 56.514 56.514 56.687 -0.173 RESID 73 (F): CB 38.479 38.479 37.346 1.133 RESID 73 (F): H 7.388 7.388 7.670 -0.282 RESID 74 (S): N 114.787 114.787 115.075 -0.288 RESID 74 (S): HA 4.358 4.358 4.344 0.014 RESID 74 (S): CA 58.265 58.265 59.466 -1.201 RESID 74 (S): CB 63.783 63.783 63.684 0.099 RESID 74 (S): H 7.203 7.203 7.394 -0.191 N HA C CA CB H RESID 5 (D): -5.040 -0.095 ----- -0.190 -0.063 0.013 RESID 6 (A): -2.403 0.021 ----- -2.586 -0.276 -0.348 RESID 7 (P): ----- -0.050 ----- 1.347 -0.342 ----- RESID 8 (S): 2.446 0.321 ----- -0.726 1.643 0.055 RESID 9 (G): -3.810 ----- ----- 0.429 ----- 0.245 RESID 10 (E): -0.410 0.716 ----- -2.611 2.330 -0.154 RESID 11 (P): ----- 0.134 ----- 0.522 1.657 ----- RESID 12 (D): -2.233 0.199 ----- 0.408 1.007 0.511 RESID 13 (V): 0.230 0.330 ----- -0.214 1.725 0.012 RESID 14 (T): -3.754 0.083 ----- -0.752 2.702 -0.381 RESID 15 (I): -2.614 0.831 ----- -0.627 2.301 -0.009 RESID 16 (R): -3.132 -0.055 ----- 1.209 0.262 0.517 RESID 17 (Q): 1.998 0.124 ----- -0.028 -0.384 -0.053 RESID 18 (E): -0.432 0.025 ----- 0.475 3.352 -0.155 RESID 19 (G): -0.375 ----- ----- 2.127 ----- 0.605 RESID 20 (D): -1.694 -0.290 ----- -0.143 0.160 -0.061 RESID 21 (K): -2.489 -0.515 ----- 1.011 0.488 0.504 RESID 22 (T): -4.205 0.017 ----- -0.292 1.992 -0.631 RESID 23 (I): -3.280 0.635 ----- -1.437 3.211 0.494 RESID 24 (Q): -4.442 0.519 ----- -0.797 1.382 0.151 RESID 25 (E): -2.436 0.112 ----- -0.192 2.647 0.121 RESID 26 (Y): -2.561 0.172 ----- -0.164 1.399 0.079 RESID 27 (R): -4.138 0.557 ----- -1.042 3.820 -0.038 RESID 28 (V): -8.328 0.321 ----- -4.332 1.771 0.547 RESID 29 (N): 9.418 -0.456 ----- 1.522 1.361 1.110 RESID 30 (G): -6.115 ----- ----- -0.035 ----- 0.144 RESID 31 (F): 4.274 -0.195 ----- 1.471 -1.898 0.344 RESID 32 (L): 0.660 0.041 ----- 0.417 1.122 -0.096 RESID 33 (Y): 1.721 -0.255 ----- -0.348 -0.850 -0.582 RESID 34 (A): -0.661 0.102 ----- 0.851 0.442 0.158 RESID 35 (I): -3.853 0.243 ----- -0.100 2.190 0.302 RESID 36 (K): -1.608 -0.441 ----- 0.557 2.440 1.057 RESID 37 (V): 0.337 -0.437 ----- 2.029 -1.499 0.987 RESID 38 (V): -4.689 -0.117 ----- 0.916 0.884 -0.166 RESID 39 (P): ----- -0.405 ----- 0.446 0.183 ----- RESID 40 (K): -1.205 -0.076 ----- 0.674 0.549 -0.277 RESID 41 (H): -3.639 0.116 ----- -0.393 1.947 -0.100 RESID 42 (G): 0.167 ----- ----- -0.423 ----- -0.382 RESID 43 (K): 1.314 0.659 ----- -1.952 2.105 0.463 RESID 44 (P): ----- -0.094 ----- -0.183 1.119 ----- RESID 45 (Y): -0.339 0.211 ----- 0.268 0.962 0.276 RESID 46 (F): -3.583 0.942 ----- -0.751 2.280 -0.568 RESID 47 (L): -4.158 0.302 ----- 0.195 0.177 0.716 RESID 48 (V): -4.393 -0.176 ----- 0.247 1.552 -0.132 RESID 49 (R): 1.377 -0.484 ----- 1.756 2.364 -0.156 RESID 50 (A): 1.115 0.199 ----- -0.022 0.489 0.709 RESID 51 (D): -5.412 0.021 ----- -0.566 0.963 0.401 RESID 52 (G): -3.865 ----- ----- 1.040 ----- 0.283 RESID 53 (S): -2.662 -0.016 ----- 3.133 1.127 0.069 RESID 54 (D): -2.888 0.091 ----- 0.634 -0.091 0.565 RESID 55 (G): -0.857 ----- ----- 2.488 ----- -0.447 RESID 56 (N): -1.975 -0.708 ----- 1.006 -0.096 0.049 RESID 57 (F): -3.898 -0.254 ----- 0.453 0.555 0.214 RESID 58 (I): -1.313 -0.134 ----- 1.777 2.623 0.088 RESID 59 (R): 0.354 -0.484 ----- 0.894 0.019 0.546 RESID 60 (S): 3.349 -0.418 ----- 1.346 -0.782 0.684 RESID 61 (D): -3.490 0.291 ----- -2.538 -1.230 0.110 RESID 62 (Q): 2.830 0.172 ----- 0.332 -0.104 -0.113 RESID 63 (P): ----- 0.004 ----- ----- 0.248 ----- RESID 64 (D): -0.633 0.038 ----- -0.094 0.829 -0.110 RESID 65 (K): -0.667 -0.021 ----- 0.004 0.183 0.112 RESID 66 (L): 0.361 0.224 ----- -0.050 1.050 -0.164 RESID 67 (I): 0.040 -0.090 ----- 0.702 2.040 0.415 RESID 68 (P): ----- 0.029 ----- ----- 0.528 ----- RESID 69 (Q): 0.731 -0.249 ----- -0.506 0.427 -0.180 RESID 70 (W): -3.079 -0.018 ----- 0.003 -0.320 -0.828 RESID 71 (E): 0.509 -0.056 ----- -0.745 0.405 0.181 RESID 72 (I): -1.881 -0.395 ----- 0.115 0.151 -1.011 RESID 73 (F): -1.396 0.464 ----- -0.173 1.133 -0.282 RESID 74 (S): -0.288 0.014 ----- -1.201 0.099 -0.191 DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 64 Average Difference: 1.455 +/- 2.815 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 65 Average Difference: -0.035 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 69 Average Difference: -0.110 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 65 Average Difference: -0.939 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 64 Average Difference: -0.097 +/- 0.427 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.513 -0.223 RESID 2 (A): CA 53.589 53.589 51.991 1.598 RESID 2 (A): CB 19.556 19.556 18.828 0.728 RESID 5 (D): N 116.992 116.992 120.713 -3.721 RESID 5 (D): HA 4.622 4.622 4.709 -0.087 RESID 5 (D): CA 54.508 54.508 53.558 0.950 RESID 5 (D): CB 41.375 41.375 41.135 0.240 RESID 5 (D): H 8.372 8.372 8.290 0.082 RESID 6 (A): N 124.275 124.275 128.719 -4.444 RESID 6 (A): HA 4.582 4.582 4.376 0.206 RESID 6 (A): CA 48.068 48.068 50.626 -2.558 RESID 6 (A): CB 18.765 18.765 18.908 -0.143 RESID 6 (A): H 7.984 7.984 8.345 -0.361 RESID 7 (P): HA 4.486 4.486 4.512 -0.026 RESID 7 (P): CA 63.406 63.406 62.056 1.351 RESID 7 (P): CB 32.491 32.491 32.745 -0.254 RESID 8 (S): N 115.947 115.947 115.214 0.733 RESID 8 (S): HA 4.483 4.483 4.403 0.080 RESID 8 (S): CA 58.635 58.635 59.513 -0.878 RESID 8 (S): CB 64.447 64.447 63.253 1.194 RESID 8 (S): H 8.424 8.424 8.261 0.163 RESID 9 (G): N 109.902 109.902 111.248 -1.346 RESID 9 (G): CA 45.804 45.804 44.830 0.974 RESID 9 (G): H 8.352 8.352 8.606 -0.254 RESID 10 (E): N 119.364 119.364 120.012 -0.648 RESID 10 (E): HA 4.808 4.808 4.618 0.190 RESID 10 (E): CA 53.481 53.481 53.051 0.430 RESID 10 (E): CB 30.956 30.956 29.435 1.521 RESID 10 (E): H 8.071 8.071 8.105 -0.035 RESID 11 (P): HA 5.012 5.012 4.918 0.094 RESID 11 (P): CA 63.350 63.350 62.380 0.970 RESID 11 (P): CB 34.176 34.176 32.269 1.907 RESID 12 (D): N 122.007 122.007 125.097 -3.090 RESID 12 (D): HA 5.030 5.030 4.645 0.385 RESID 12 (D): CA 53.249 53.249 53.159 0.090 RESID 12 (D): CB 45.006 45.006 42.789 2.217 RESID 12 (D): H 9.396 9.396 8.518 0.878 RESID 13 (V): N 120.517 120.517 122.387 -1.870 RESID 13 (V): HA 5.090 5.090 4.736 0.354 RESID 13 (V): CA 59.653 59.653 59.728 -0.076 RESID 13 (V): CB 35.347 35.347 33.483 1.864 RESID 13 (V): H 8.402 8.402 8.325 0.077 RESID 14 (T): N 122.388 122.388 125.973 -3.585 RESID 14 (T): HA 4.465 4.465 4.392 0.073 RESID 14 (T): CA 61.591 61.591 62.191 -0.601 RESID 14 (T): CB 71.537 71.537 69.190 2.347 RESID 14 (T): H 8.397 8.397 8.744 -0.347 RESID 15 (I): N 125.929 125.929 128.766 -2.837 RESID 15 (I): HA 4.882 4.882 4.046 0.836 RESID 15 (I): CA 60.655 60.655 61.169 -0.513 RESID 15 (I): CB 40.004 40.004 38.061 1.943 RESID 15 (I): H 8.628 8.628 8.655 -0.027 RESID 16 (R): N 125.332 125.332 128.763 -3.431 RESID 16 (R): HA 4.662 4.662 4.723 -0.061 RESID 16 (R): CA 54.731 54.731 52.951 1.780 RESID 16 (R): CB 33.731 33.731 33.596 0.135 RESID 16 (R): H 9.057 9.057 8.534 0.523 RESID 17 (Q): N 121.044 121.044 120.417 0.627 RESID 17 (Q): HA 4.803 4.803 4.914 -0.111 RESID 17 (Q): CA 55.241 55.241 55.165 0.076 RESID 17 (Q): CB 30.461 30.461 31.053 -0.592 RESID 17 (Q): H 8.508 8.508 8.594 -0.086 RESID 18 (E): N 125.409 125.409 126.156 -0.747 RESID 18 (E): HA 4.529 4.529 4.506 0.023 RESID 18 (E): CA 55.018 55.018 54.690 0.328 RESID 18 (E): CB 31.654 31.654 28.486 3.167 RESID 18 (E): H 8.394 8.394 8.347 0.047 RESID 19 (G): N 114.286 114.286 114.158 0.128 RESID 19 (G): CA 47.887 47.887 45.602 2.285 RESID 19 (G): H 8.804 8.804 8.155 0.649 RESID 20 (D): N 124.137 124.137 125.559 -1.422 RESID 20 (D): HA 4.536 4.536 4.777 -0.241 RESID 20 (D): CA 54.019 54.019 54.333 -0.314 RESID 20 (D): CB 41.053 41.053 40.866 0.187 RESID 20 (D): H 8.519 8.519 8.649 -0.130 RESID 21 (K): N 116.711 116.711 118.946 -2.235 RESID 21 (K): HA 4.648 4.648 5.200 -0.552 RESID 21 (K): CA 55.468 55.468 54.336 1.132 RESID 21 (K): CB 34.941 34.941 34.114 0.827 RESID 21 (K): H 7.696 7.696 7.165 0.531 RESID 22 (T): N 118.655 118.655 122.364 -3.709 RESID 22 (T): HA 4.541 4.541 4.567 -0.026 RESID 22 (T): CA 62.936 62.936 63.510 -0.574 RESID 22 (T): CB 70.275 70.275 68.617 1.658 RESID 22 (T): H 7.994 7.994 8.770 -0.776 RESID 23 (I): N 126.114 126.114 129.503 -3.389 RESID 23 (I): HA 4.699 4.699 4.031 0.668 RESID 23 (I): CA 59.119 59.119 60.711 -1.592 RESID 23 (I): CB 40.729 40.729 37.298 3.431 RESID 23 (I): H 8.957 8.957 8.986 -0.029 RESID 24 (Q): N 123.560 123.560 127.904 -4.344 RESID 24 (Q): HA 5.121 5.121 4.795 0.326 RESID 24 (Q): CA 53.653 53.653 54.213 -0.560 RESID 24 (Q): CB 30.573 30.573 30.195 0.378 RESID 24 (Q): H 8.932 8.932 8.609 0.323 RESID 25 (E): N 122.651 122.651 124.975 -2.324 RESID 25 (E): HA 4.462 4.462 4.418 0.044 RESID 25 (E): CA 55.548 55.548 55.561 -0.013 RESID 25 (E): CB 32.644 32.644 30.034 2.610 RESID 25 (E): H 8.987 8.987 8.769 0.218 RESID 26 (Y): N 124.044 124.044 126.686 -2.642 RESID 26 (Y): HA 4.756 4.756 4.393 0.363 RESID 26 (Y): CA 58.317 58.317 58.860 -0.543 RESID 26 (Y): CB 38.543 38.543 37.216 1.327 RESID 26 (Y): H 8.930 8.930 8.725 0.205 RESID 27 (R): N 119.739 119.739 124.462 -4.723 RESID 27 (R): HA 5.657 5.657 5.158 0.499 RESID 27 (R): CA 53.860 53.860 54.675 -0.815 RESID 27 (R): CB 36.310 36.310 32.733 3.577 RESID 27 (R): H 8.496 8.496 8.913 -0.417 RESID 28 (V): N 115.698 115.698 122.778 -7.080 RESID 28 (V): HA 4.526 4.526 4.166 0.360 RESID 28 (V): CA 60.002 60.002 64.988 -4.986 RESID 28 (V): CB 34.889 34.889 32.919 1.970 RESID 28 (V): H 8.716 8.716 8.325 0.391 RESID 29 (N): N 128.827 128.827 116.612 12.215 RESID 29 (N): HA 4.309 4.309 4.803 -0.494 RESID 29 (N): CA 54.385 54.385 52.906 1.479 RESID 29 (N): CB 38.270 38.270 38.591 -0.321 RESID 29 (N): H 9.605 9.605 8.257 1.348 RESID 30 (G): N 103.111 103.111 108.414 -5.303 RESID 30 (G): CA 45.901 45.901 45.401 0.500 RESID 30 (G): H 8.784 8.784 8.692 0.092 RESID 31 (F): N 123.693 123.693 122.361 1.332 RESID 31 (F): HA 4.529 4.529 4.852 -0.323 RESID 31 (F): CA 57.924 57.924 56.748 1.176 RESID 31 (F): CB 40.207 40.207 40.346 -0.139 RESID 31 (F): H 8.191 8.191 7.778 0.413 RESID 32 (L): N 130.348 130.348 129.309 1.039 RESID 32 (L): HA 4.427 4.427 4.266 0.161 RESID 32 (L): CA 55.517 55.517 54.700 0.817 RESID 32 (L): CB 42.468 42.468 41.446 1.022 RESID 32 (L): H 8.171 8.171 8.102 0.069 RESID 33 (Y): N 124.923 124.923 123.353 1.570 RESID 33 (Y): HA 4.557 4.557 4.866 -0.309 RESID 33 (Y): CA 56.404 56.404 56.955 -0.551 RESID 33 (Y): CB 39.131 39.131 39.679 -0.548 RESID 33 (Y): H 8.415 8.415 8.795 -0.380 RESID 34 (A): N 120.211 120.211 120.725 -0.514 RESID 34 (A): HA 5.528 5.528 5.428 0.100 RESID 34 (A): CA 52.196 52.196 51.306 0.890 RESID 34 (A): CB 22.633 22.633 22.101 0.532 RESID 34 (A): H 7.399 7.399 7.102 0.297 RESID 35 (I): N 118.197 118.197 122.929 -4.732 RESID 35 (I): HA 5.157 5.157 5.007 0.150 RESID 35 (I): CA 60.000 60.000 60.131 -0.131 RESID 35 (I): CB 43.639 43.639 40.624 3.015 RESID 35 (I): H 9.224 9.224 8.837 0.387 RESID 36 (K): N 127.872 127.872 129.571 -1.699 RESID 36 (K): HA 4.204 4.204 4.597 -0.393 RESID 36 (K): CA 55.245 55.245 54.772 0.473 RESID 36 (K): CB 36.092 36.092 33.735 2.357 RESID 36 (K): H 9.708 9.708 8.690 1.018 RESID 37 (V): N 128.005 128.005 128.090 -0.085 RESID 37 (V): HA 4.043 4.043 4.318 -0.275 RESID 37 (V): CA 61.840 61.840 60.315 1.525 RESID 37 (V): CB 32.523 32.523 33.158 -0.636 RESID 37 (V): H 8.551 8.551 7.724 0.827 RESID 38 (V): N 125.034 125.034 129.812 -4.778 RESID 38 (V): HA 4.277 4.277 4.404 -0.127 RESID 38 (V): CA 59.287 59.287 58.700 0.586 RESID 38 (V): CB 32.568 32.568 31.846 0.722 RESID 38 (V): H 8.668 8.668 8.982 -0.314 RESID 39 (P): HA 4.565 4.565 4.957 -0.392 RESID 39 (P): CA 62.202 62.202 61.796 0.406 RESID 39 (P): CB 32.887 32.887 32.477 0.410 RESID 40 (K): N 121.622 121.622 122.567 -0.945 RESID 40 (K): HA 3.877 3.877 3.930 -0.053 RESID 40 (K): CA 58.950 58.950 57.994 0.956 RESID 40 (K): CB 32.988 32.988 32.350 0.638 RESID 40 (K): H 8.275 8.275 8.562 -0.287 RESID 41 (H): N 114.012 114.012 117.276 -3.264 RESID 41 (H): HA 4.795 4.795 4.690 0.105 RESID 41 (H): CA 54.904 54.904 55.126 -0.222 RESID 41 (H): CB 30.835 30.835 29.441 1.394 RESID 41 (H): H 8.040 8.040 7.895 0.145 RESID 42 (G): N 109.068 109.068 111.043 -1.975 RESID 42 (G): CA 44.482 44.482 44.666 -0.184 RESID 42 (G): H 7.966 7.966 8.626 -0.660 RESID 43 (K): N 120.287 120.287 119.176 1.111 RESID 43 (K): HA 4.680 4.680 4.109 0.571 RESID 43 (K): CA 54.392 54.392 55.964 -1.572 RESID 43 (K): CB 33.511 33.511 31.746 1.765 RESID 43 (K): H 8.209 8.209 7.720 0.489 RESID 44 (P): HA 5.013 5.013 4.875 0.138 RESID 44 (P): CA 62.744 62.744 63.039 -0.295 RESID 44 (P): CB 33.747 33.747 32.110 1.637 RESID 45 (Y): N 115.140 115.140 117.509 -2.369 RESID 45 (Y): HA 4.897 4.897 4.732 0.165 RESID 45 (Y): CA 56.387 56.387 55.556 0.831 RESID 45 (Y): CB 40.574 40.574 39.876 0.699 RESID 45 (Y): H 8.176 8.176 8.345 -0.169 RESID 46 (F): N 115.001 115.001 117.996 -2.995 RESID 46 (F): HA 5.662 5.662 4.914 0.748 RESID 46 (F): CA 56.395 56.395 56.461 -0.066 RESID 46 (F): CB 43.736 43.736 41.556 2.180 RESID 46 (F): H 8.607 8.607 9.176 -0.569 RESID 47 (L): N 121.747 121.747 123.649 -1.902 RESID 47 (L): HA 5.339 5.339 5.168 0.171 RESID 47 (L): CA 54.116 54.116 53.979 0.137 RESID 47 (L): CB 44.357 44.357 43.218 1.139 RESID 47 (L): H 9.631 9.631 9.174 0.457 RESID 48 (V): N 122.850 122.850 125.199 -2.349 RESID 48 (V): HA 4.476 4.476 4.489 -0.013 RESID 48 (V): CA 61.559 61.559 61.430 0.129 RESID 48 (V): CB 35.232 35.232 32.371 2.861 RESID 48 (V): H 9.334 9.334 9.332 0.002 RESID 49 (R): N 129.488 129.488 128.855 0.633 RESID 49 (R): HA 3.045 3.045 3.614 -0.569 RESID 49 (R): CA 56.623 56.623 54.411 2.212 RESID 49 (R): CB 31.326 31.326 29.652 1.674 RESID 49 (R): H 8.451 8.451 8.550 -0.099 RESID 50 (A): N 131.016 131.016 129.824 1.192 RESID 50 (A): HA 4.418 4.418 4.165 0.253 RESID 50 (A): CA 51.502 51.502 52.182 -0.680 RESID 50 (A): CB 20.364 20.364 19.738 0.625 RESID 50 (A): H 8.524 8.524 8.306 0.218 RESID 51 (D): N 112.516 112.516 118.635 -6.119 RESID 51 (D): HA 4.413 4.413 4.436 -0.023 RESID 51 (D): CA 54.301 54.301 54.512 -0.211 RESID 51 (D): CB 41.710 41.710 41.419 0.291 RESID 51 (D): H 8.597 8.597 8.246 0.351 RESID 52 (G): N 106.147 106.147 107.350 -1.203 RESID 52 (G): CA 45.499 45.499 45.611 -0.112 RESID 52 (G): H 8.378 8.378 8.685 -0.307 RESID 53 (S): N 115.000 115.000 112.934 2.066 RESID 53 (S): HA 4.439 4.439 3.967 0.472 RESID 53 (S): CA 60.282 60.282 59.008 1.274 RESID 53 (S): CB 64.175 64.175 62.378 1.797 RESID 53 (S): H 8.677 8.677 8.261 0.416 RESID 54 (D): N 119.220 119.220 122.578 -3.358 RESID 54 (D): HA 4.595 4.595 4.408 0.187 RESID 54 (D): CA 55.689 55.689 56.501 -0.812 RESID 54 (D): CB 41.326 41.326 41.346 -0.020 RESID 54 (D): H 8.364 8.364 7.767 0.597 RESID 55 (G): N 107.460 107.460 104.441 3.019 RESID 55 (G): CA 47.210 47.210 44.573 2.637 RESID 55 (G): H 7.801 7.801 8.458 -0.657 RESID 56 (N): N 116.076 116.076 120.744 -4.668 RESID 56 (N): HA 4.997 4.997 4.887 0.110 RESID 56 (N): CA 53.235 53.235 54.446 -1.211 RESID 56 (N): CB 41.540 41.540 39.913 1.627 RESID 56 (N): H 7.919 7.919 8.320 -0.401 RESID 57 (F): N 118.405 118.405 121.925 -3.520 RESID 57 (F): HA 5.043 5.043 5.456 -0.413 RESID 57 (F): CA 56.786 56.786 56.746 0.040 RESID 57 (F): CB 44.374 44.374 42.972 1.402 RESID 57 (F): H 9.203 9.203 8.086 1.117 RESID 58 (I): N 118.503 118.503 121.840 -3.337 RESID 58 (I): HA 4.507 4.507 4.555 -0.048 RESID 58 (I): CA 60.493 60.493 58.801 1.692 RESID 58 (I): CB 42.447 42.447 38.788 3.659 RESID 58 (I): H 9.222 9.222 9.199 0.023 RESID 59 (R): N 126.283 126.283 126.764 -0.481 RESID 59 (R): HA 5.111 5.111 5.227 -0.116 RESID 59 (R): CA 55.839 55.839 56.252 -0.413 RESID 59 (R): CB 32.157 32.157 30.942 1.215 RESID 59 (R): H 9.298 9.298 8.818 0.480 RESID 60 (S): N 119.913 119.913 120.489 -0.576 RESID 60 (S): HA 3.887 3.887 4.258 -0.371 RESID 60 (S): CA 62.373 62.373 61.369 1.004 RESID 60 (S): CB 62.777 62.777 63.458 -0.681 RESID 60 (S): H 9.698 9.698 9.052 0.646 RESID 61 (D): N 117.504 117.504 121.075 -3.571 RESID 61 (D): HA 4.764 4.764 4.512 0.252 RESID 61 (D): CA 53.789 53.789 56.494 -2.705 RESID 61 (D): CB 40.082 40.082 41.243 -1.161 RESID 61 (D): H 8.769 8.769 8.652 0.117 RESID 62 (Q): N 118.595 118.595 116.453 2.142 RESID 62 (Q): HA 4.779 4.779 4.789 -0.010 RESID 62 (Q): CA 54.066 54.066 53.359 0.707 RESID 62 (Q): CB 30.309 30.309 28.706 1.603 RESID 62 (Q): H 7.467 7.467 8.074 -0.607 RESID 63 (P): HA 4.662 4.662 4.540 0.122 RESID 63 (P): CB 32.293 32.293 32.075 0.218 RESID 64 (D): N 116.697 116.697 115.219 1.478 RESID 64 (D): HA 4.662 4.662 4.520 0.142 RESID 64 (D): CA 54.449 54.449 55.013 -0.564 RESID 64 (D): CB 41.201 41.201 41.032 0.169 RESID 64 (D): H 8.389 8.389 8.302 0.087 RESID 65 (K): N 119.781 119.781 119.956 -0.175 RESID 65 (K): HA 4.547 4.547 4.587 -0.040 RESID 65 (K): CA 55.469 55.469 55.056 0.413 RESID 65 (K): CB 34.796 34.796 33.293 1.503 RESID 65 (K): H 7.592 7.592 7.508 0.084 RESID 66 (L): N 125.131 125.131 125.718 -0.587 RESID 66 (L): HA 4.708 4.708 4.485 0.223 RESID 66 (L): CA 54.496 54.496 54.716 -0.220 RESID 66 (L): CB 44.010 44.010 42.745 1.265 RESID 66 (L): H 8.300 8.300 8.488 -0.188 RESID 67 (I): N 124.524 124.524 125.122 -0.598 RESID 67 (I): HA 4.447 4.447 4.440 0.007 RESID 67 (I): CA 57.824 57.824 57.106 0.718 RESID 67 (I): CB 40.744 40.744 38.594 2.150 RESID 67 (I): H 9.427 9.427 8.583 0.844 RESID 68 (P): HA 4.649 4.649 4.279 0.370 RESID 68 (P): CB 32.644 32.644 31.915 0.729 RESID 69 (Q): N 119.126 119.126 118.232 0.894 RESID 69 (Q): HA 3.730 3.730 4.234 -0.504 RESID 69 (Q): CA 59.447 59.447 57.801 1.645 RESID 69 (Q): CB 28.819 28.819 28.956 -0.137 RESID 69 (Q): H 8.386 8.386 8.439 -0.053 RESID 70 (W): N 112.076 112.076 115.212 -3.136 RESID 70 (W): HA 4.525 4.525 4.705 -0.180 RESID 70 (W): CA 58.197 58.197 56.746 1.451 RESID 70 (W): CB 28.016 28.016 29.496 -1.480 RESID 70 (W): H 6.972 6.972 7.458 -0.486 RESID 71 (E): N 119.388 119.388 118.059 1.329 RESID 71 (E): HA 4.249 4.249 4.140 0.109 RESID 71 (E): CA 56.654 56.654 55.017 1.637 RESID 71 (E): CB 30.938 30.938 30.591 0.347 RESID 71 (E): H 7.386 7.386 7.066 0.320 RESID 72 (I): N 115.759 115.759 115.050 0.709 RESID 72 (I): HA 3.324 3.324 3.922 -0.598 RESID 72 (I): CA 64.205 64.205 62.900 1.305 RESID 72 (I): CB 38.012 38.012 37.764 0.248 RESID 72 (I): H 6.754 6.754 7.279 -0.525 RESID 73 (F): N 115.942 115.942 113.336 2.606 RESID 73 (F): HA 4.248 4.248 3.467 0.781 RESID 73 (F): CA 56.514 56.514 54.478 2.036 RESID 73 (F): CB 38.479 38.479 37.870 0.609 RESID 73 (F): H 7.388 7.388 6.791 0.597 RESID 74 (S): N 114.787 114.787 117.022 -2.235 RESID 74 (S): HA 4.358 4.358 3.954 0.404 RESID 74 (S): CA 58.265 58.265 60.976 -2.711 RESID 74 (S): CB 63.783 63.783 63.047 0.736 RESID 74 (S): H 7.203 7.203 7.629 -0.426 N HA C CA CB H RESID 5 (D): -3.721 -0.087 ----- 0.950 0.240 0.082 RESID 6 (A): -4.444 0.206 ----- -2.558 -0.143 -0.361 RESID 7 (P): ----- -0.026 ----- 1.351 -0.254 ----- RESID 8 (S): 0.733 0.080 ----- -0.878 1.194 0.163 RESID 9 (G): -1.346 ----- ----- 0.974 ----- -0.254 RESID 10 (E): -0.648 0.190 ----- 0.430 1.521 -0.035 RESID 11 (P): ----- 0.094 ----- 0.970 1.907 ----- RESID 12 (D): -3.090 0.385 ----- 0.090 2.217 0.878 RESID 13 (V): -1.870 0.354 ----- -0.076 1.864 0.077 RESID 14 (T): -3.585 0.073 ----- -0.601 2.347 -0.347 RESID 15 (I): -2.837 0.836 ----- -0.513 1.943 -0.027 RESID 16 (R): -3.431 -0.061 ----- 1.780 0.135 0.523 RESID 17 (Q): 0.627 -0.111 ----- 0.076 -0.592 -0.086 RESID 18 (E): -0.747 0.023 ----- 0.328 3.167 0.047 RESID 19 (G): 0.128 ----- ----- 2.285 ----- 0.649 RESID 20 (D): -1.422 -0.241 ----- -0.314 0.187 -0.130 RESID 21 (K): -2.235 -0.552 ----- 1.132 0.827 0.531 RESID 22 (T): -3.709 -0.026 ----- -0.574 1.658 -0.776 RESID 23 (I): -3.389 0.668 ----- -1.592 3.431 -0.029 RESID 24 (Q): -4.344 0.326 ----- -0.560 0.378 0.323 RESID 25 (E): -2.324 0.044 ----- -0.013 2.610 0.218 RESID 26 (Y): -2.642 0.363 ----- -0.543 1.327 0.205 RESID 27 (R): -4.723 0.499 ----- -0.815 3.577 -0.417 RESID 28 (V): -7.080 0.360 ----- -4.986 1.970 0.391 RESID 29 (N): 12.215 -0.494 ----- 1.479 -0.321 1.348 RESID 30 (G): -5.303 ----- ----- 0.500 ----- 0.092 RESID 31 (F): 1.332 -0.323 ----- 1.176 -0.139 0.413 RESID 32 (L): 1.039 0.161 ----- 0.817 1.022 0.069 RESID 33 (Y): 1.570 -0.309 ----- -0.551 -0.548 -0.380 RESID 34 (A): -0.514 0.100 ----- 0.890 0.532 0.297 RESID 35 (I): -4.732 0.150 ----- -0.131 3.015 0.387 RESID 36 (K): -1.699 -0.393 ----- 0.473 2.357 1.018 RESID 37 (V): -0.085 -0.275 ----- 1.525 -0.636 0.827 RESID 38 (V): -4.778 -0.127 ----- 0.586 0.722 -0.314 RESID 39 (P): ----- -0.392 ----- 0.406 0.410 ----- RESID 40 (K): -0.945 -0.053 ----- 0.956 0.638 -0.287 RESID 41 (H): -3.264 0.105 ----- -0.222 1.394 0.145 RESID 42 (G): -1.975 ----- ----- -0.184 ----- -0.660 RESID 43 (K): 1.111 0.571 ----- -1.572 1.765 0.489 RESID 44 (P): ----- 0.138 ----- -0.295 1.637 ----- RESID 45 (Y): -2.369 0.165 ----- 0.831 0.699 -0.169 RESID 46 (F): -2.995 0.748 ----- -0.066 2.180 -0.569 RESID 47 (L): -1.902 0.171 ----- 0.137 1.139 0.457 RESID 48 (V): -2.349 -0.013 ----- 0.129 2.861 0.002 RESID 49 (R): 0.633 -0.569 ----- 2.212 1.674 -0.099 RESID 50 (A): 1.192 0.253 ----- -0.680 0.625 0.218 RESID 51 (D): -6.119 -0.023 ----- -0.211 0.291 0.351 RESID 52 (G): -1.203 ----- ----- -0.112 ----- -0.307 RESID 53 (S): 2.066 0.472 ----- 1.274 1.797 0.416 RESID 54 (D): -3.358 0.187 ----- -0.812 -0.020 0.597 RESID 55 (G): 3.019 ----- ----- 2.637 ----- -0.657 RESID 56 (N): -4.668 0.110 ----- -1.211 1.627 -0.401 RESID 57 (F): -3.520 -0.413 ----- 0.040 1.402 1.117 RESID 58 (I): -3.337 -0.048 ----- 1.692 3.659 0.023 RESID 59 (R): -0.481 -0.116 ----- -0.413 1.215 0.480 RESID 60 (S): -0.576 -0.371 ----- 1.004 -0.681 0.646 RESID 61 (D): -3.571 0.252 ----- -2.705 -1.161 0.117 RESID 62 (Q): 2.142 -0.010 ----- 0.707 1.603 -0.607 RESID 63 (P): ----- 0.122 ----- ----- 0.218 ----- RESID 64 (D): 1.478 0.142 ----- -0.564 0.169 0.087 RESID 65 (K): -0.175 -0.040 ----- 0.413 1.503 0.084 RESID 66 (L): -0.587 0.223 ----- -0.220 1.265 -0.188 RESID 67 (I): -0.598 0.007 ----- 0.718 2.150 0.844 RESID 68 (P): ----- 0.370 ----- ----- 0.729 ----- RESID 69 (Q): 0.894 -0.504 ----- 1.645 -0.137 -0.053 RESID 70 (W): -3.136 -0.180 ----- 1.451 -1.480 -0.486 RESID 71 (E): 1.329 0.109 ----- 1.637 0.347 0.320 RESID 72 (I): 0.709 -0.598 ----- 1.305 0.248 -0.525 RESID 73 (F): 2.606 0.781 ----- 2.036 0.609 0.597 RESID 74 (S): -2.235 0.404 ----- -2.711 0.736 -0.426 DATA CS_STAT_INFO N RMS: 3.179 ppm Count: 64 Average Difference: 1.394 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 65 Average Difference: -0.056 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 69 Average Difference: -0.202 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.568 ppm Count: 65 Average Difference: -1.067 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 64 Average Difference: -0.108 +/- 0.465 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.403 -0.113 RESID 2 (A): CA 53.589 53.589 52.536 1.052 RESID 2 (A): CB 19.556 19.556 19.494 0.062 RESID 5 (D): N 116.992 116.992 120.280 -3.288 RESID 5 (D): HA 4.622 4.622 4.351 0.271 RESID 5 (D): CA 54.508 54.508 54.971 -0.463 RESID 5 (D): CB 41.375 41.375 40.589 0.786 RESID 5 (D): H 8.372 8.372 8.560 -0.188 RESID 6 (A): N 124.275 124.275 123.203 1.072 RESID 6 (A): HA 4.582 4.582 4.667 -0.085 RESID 6 (A): CA 48.068 48.068 50.571 -2.503 RESID 6 (A): CB 18.765 18.765 20.229 -1.464 RESID 6 (A): H 7.984 7.984 8.083 -0.099 RESID 7 (P): HA 4.486 4.486 4.550 -0.064 RESID 7 (P): CA 63.406 63.406 62.423 0.982 RESID 7 (P): CB 32.491 32.491 32.779 -0.288 RESID 8 (S): N 115.947 115.947 116.139 -0.192 RESID 8 (S): HA 4.483 4.483 4.403 0.080 RESID 8 (S): CA 58.635 58.635 58.123 0.512 RESID 8 (S): CB 64.447 64.447 63.289 1.158 RESID 8 (S): H 8.424 8.424 8.349 0.075 RESID 9 (G): N 109.902 109.902 113.113 -3.211 RESID 9 (G): CA 45.804 45.804 45.129 0.675 RESID 9 (G): H 8.352 8.352 8.601 -0.249 RESID 10 (E): N 119.364 119.364 121.076 -1.712 RESID 10 (E): HA 4.808 4.808 4.697 0.111 RESID 10 (E): CA 53.481 53.481 52.498 0.983 RESID 10 (E): CB 30.956 30.956 30.217 0.739 RESID 10 (E): H 8.071 8.071 8.308 -0.237 RESID 11 (P): HA 5.012 5.012 4.698 0.314 RESID 11 (P): CA 63.350 63.350 62.483 0.867 RESID 11 (P): CB 34.176 34.176 32.138 2.038 RESID 12 (D): N 122.007 122.007 124.526 -2.519 RESID 12 (D): HA 5.030 5.030 4.845 0.185 RESID 12 (D): CA 53.249 53.249 53.480 -0.230 RESID 12 (D): CB 45.006 45.006 44.379 0.627 RESID 12 (D): H 9.396 9.396 8.254 1.142 RESID 13 (V): N 120.517 120.517 119.389 1.128 RESID 13 (V): HA 5.090 5.090 4.486 0.604 RESID 13 (V): CA 59.653 59.653 59.710 -0.057 RESID 13 (V): CB 35.347 35.347 34.283 1.064 RESID 13 (V): H 8.402 8.402 8.242 0.160 RESID 14 (T): N 122.388 122.388 125.225 -2.837 RESID 14 (T): HA 4.465 4.465 4.448 0.017 RESID 14 (T): CA 61.591 61.591 62.151 -0.560 RESID 14 (T): CB 71.537 71.537 69.076 2.461 RESID 14 (T): H 8.397 8.397 8.900 -0.503 RESID 15 (I): N 125.929 125.929 128.479 -2.550 RESID 15 (I): HA 4.882 4.882 3.985 0.897 RESID 15 (I): CA 60.655 60.655 61.442 -0.787 RESID 15 (I): CB 40.004 40.004 37.322 2.682 RESID 15 (I): H 8.628 8.628 8.653 -0.025 RESID 16 (R): N 125.332 125.332 128.883 -3.551 RESID 16 (R): HA 4.662 4.662 4.692 -0.030 RESID 16 (R): CA 54.731 54.731 53.142 1.589 RESID 16 (R): CB 33.731 33.731 32.856 0.875 RESID 16 (R): H 9.057 9.057 8.414 0.643 RESID 17 (Q): N 121.044 121.044 119.671 1.373 RESID 17 (Q): HA 4.803 4.803 4.717 0.086 RESID 17 (Q): CA 55.241 55.241 55.308 -0.067 RESID 17 (Q): CB 30.461 30.461 31.661 -1.200 RESID 17 (Q): H 8.508 8.508 8.512 -0.004 RESID 18 (E): N 125.409 125.409 126.210 -0.801 RESID 18 (E): HA 4.529 4.529 4.605 -0.076 RESID 18 (E): CA 55.018 55.018 54.741 0.277 RESID 18 (E): CB 31.654 31.654 29.613 2.041 RESID 18 (E): H 8.394 8.394 8.524 -0.130 RESID 19 (G): N 114.286 114.286 116.660 -2.374 RESID 19 (G): CA 47.887 47.887 46.699 1.188 RESID 19 (G): H 8.804 8.804 8.601 0.203 RESID 20 (D): N 124.137 124.137 125.416 -1.279 RESID 20 (D): HA 4.536 4.536 4.821 -0.285 RESID 20 (D): CA 54.019 54.019 54.053 -0.034 RESID 20 (D): CB 41.053 41.053 41.232 -0.179 RESID 20 (D): H 8.519 8.519 8.440 0.079 RESID 21 (K): N 116.711 116.711 120.260 -3.549 RESID 21 (K): HA 4.648 4.648 4.985 -0.337 RESID 21 (K): CA 55.468 55.468 54.502 0.966 RESID 21 (K): CB 34.941 34.941 33.443 1.498 RESID 21 (K): H 7.696 7.696 7.662 0.034 RESID 22 (T): N 118.655 118.655 123.312 -4.657 RESID 22 (T): HA 4.541 4.541 4.461 0.080 RESID 22 (T): CA 62.936 62.936 63.162 -0.226 RESID 22 (T): CB 70.275 70.275 68.092 2.183 RESID 22 (T): H 7.994 7.994 8.682 -0.688 RESID 23 (I): N 126.114 126.114 129.473 -3.359 RESID 23 (I): HA 4.699 4.699 3.964 0.735 RESID 23 (I): CA 59.119 59.119 60.810 -1.691 RESID 23 (I): CB 40.729 40.729 36.815 3.914 RESID 23 (I): H 8.957 8.957 8.136 0.821 RESID 24 (Q): N 123.560 123.560 128.251 -4.691 RESID 24 (Q): HA 5.121 5.121 4.718 0.403 RESID 24 (Q): CA 53.653 53.653 54.517 -0.864 RESID 24 (Q): CB 30.573 30.573 29.446 1.127 RESID 24 (Q): H 8.932 8.932 8.949 -0.017 RESID 25 (E): N 122.651 122.651 125.147 -2.496 RESID 25 (E): HA 4.462 4.462 4.459 0.003 RESID 25 (E): CA 55.548 55.548 55.486 0.062 RESID 25 (E): CB 32.644 32.644 30.489 2.155 RESID 25 (E): H 8.987 8.987 8.981 0.006 RESID 26 (Y): N 124.044 124.044 126.849 -2.805 RESID 26 (Y): HA 4.756 4.756 4.668 0.088 RESID 26 (Y): CA 58.317 58.317 58.622 -0.305 RESID 26 (Y): CB 38.543 38.543 37.809 0.734 RESID 26 (Y): H 8.930 8.930 8.942 -0.012 RESID 27 (R): N 119.739 119.739 124.344 -4.605 RESID 27 (R): HA 5.657 5.657 5.386 0.271 RESID 27 (R): CA 53.860 53.860 54.706 -0.846 RESID 27 (R): CB 36.310 36.310 33.295 3.015 RESID 27 (R): H 8.496 8.496 8.520 -0.024 RESID 28 (V): N 115.698 115.698 122.943 -7.245 RESID 28 (V): HA 4.526 4.526 4.381 0.145 RESID 28 (V): CA 60.002 60.002 62.630 -2.628 RESID 28 (V): CB 34.889 34.889 33.422 1.466 RESID 28 (V): H 8.716 8.716 8.474 0.242 RESID 29 (N): N 128.827 128.827 118.154 10.673 RESID 29 (N): HA 4.309 4.309 4.839 -0.530 RESID 29 (N): CA 54.385 54.385 53.728 0.657 RESID 29 (N): CB 38.270 38.270 38.561 -0.291 RESID 29 (N): H 9.605 9.605 8.126 1.479 RESID 30 (G): N 103.111 103.111 108.790 -5.679 RESID 30 (G): CA 45.901 45.901 45.616 0.285 RESID 30 (G): H 8.784 8.784 8.588 0.196 RESID 31 (F): N 123.693 123.693 119.996 3.697 RESID 31 (F): HA 4.529 4.529 4.792 -0.263 RESID 31 (F): CA 57.924 57.924 56.732 1.192 RESID 31 (F): CB 40.207 40.207 41.586 -1.379 RESID 31 (F): H 8.191 8.191 7.641 0.550 RESID 32 (L): N 130.348 130.348 130.021 0.327 RESID 32 (L): HA 4.427 4.427 4.485 -0.058 RESID 32 (L): CA 55.517 55.517 54.172 1.345 RESID 32 (L): CB 42.468 42.468 41.387 1.081 RESID 32 (L): H 8.171 8.171 8.329 -0.158 RESID 33 (Y): N 124.923 124.923 119.966 4.957 RESID 33 (Y): HA 4.557 4.557 4.603 -0.046 RESID 33 (Y): CA 56.404 56.404 56.274 0.130 RESID 33 (Y): CB 39.131 39.131 39.861 -0.730 RESID 33 (Y): H 8.415 8.415 8.159 0.256 RESID 34 (A): N 120.211 120.211 120.747 -0.536 RESID 34 (A): HA 5.528 5.528 5.425 0.103 RESID 34 (A): CA 52.196 52.196 51.430 0.766 RESID 34 (A): CB 22.633 22.633 22.055 0.578 RESID 34 (A): H 7.399 7.399 7.090 0.309 RESID 35 (I): N 118.197 118.197 122.388 -4.191 RESID 35 (I): HA 5.157 5.157 4.902 0.255 RESID 35 (I): CA 60.000 60.000 60.048 -0.048 RESID 35 (I): CB 43.639 43.639 41.225 2.414 RESID 35 (I): H 9.224 9.224 8.890 0.334 RESID 36 (K): N 127.872 127.872 128.808 -0.936 RESID 36 (K): HA 4.204 4.204 4.625 -0.421 RESID 36 (K): CA 55.245 55.245 54.468 0.777 RESID 36 (K): CB 36.092 36.092 33.874 2.218 RESID 36 (K): H 9.708 9.708 8.943 0.765 RESID 37 (V): N 128.005 128.005 127.798 0.207 RESID 37 (V): HA 4.043 4.043 3.997 0.046 RESID 37 (V): CA 61.840 61.840 61.667 0.173 RESID 37 (V): CB 32.523 32.523 31.986 0.537 RESID 37 (V): H 8.551 8.551 8.005 0.546 RESID 38 (V): N 125.034 125.034 126.716 -1.682 RESID 38 (V): HA 4.277 4.277 4.376 -0.099 RESID 38 (V): CA 59.287 59.287 58.353 0.934 RESID 38 (V): CB 32.568 32.568 31.284 1.284 RESID 38 (V): H 8.668 8.668 8.896 -0.228 RESID 39 (P): HA 4.565 4.565 5.020 -0.455 RESID 39 (P): CA 62.202 62.202 62.074 0.128 RESID 39 (P): CB 32.887 32.887 32.331 0.556 RESID 40 (K): N 121.622 121.622 124.040 -2.418 RESID 40 (K): HA 3.877 3.877 3.912 -0.035 RESID 40 (K): CA 58.950 58.950 59.042 -0.092 RESID 40 (K): CB 32.988 32.988 32.580 0.408 RESID 40 (K): H 8.275 8.275 8.743 -0.468 RESID 41 (H): N 114.012 114.012 117.208 -3.196 RESID 41 (H): HA 4.795 4.795 4.688 0.107 RESID 41 (H): CA 54.904 54.904 55.337 -0.432 RESID 41 (H): CB 30.835 30.835 29.163 1.672 RESID 41 (H): H 8.040 8.040 8.274 -0.234 RESID 42 (G): N 109.068 109.068 109.379 -0.311 RESID 42 (G): CA 44.482 44.482 45.164 -0.682 RESID 42 (G): H 7.966 7.966 8.210 -0.244 RESID 43 (K): N 120.287 120.287 119.275 1.012 RESID 43 (K): HA 4.680 4.680 4.104 0.576 RESID 43 (K): CA 54.392 54.392 56.264 -1.872 RESID 43 (K): CB 33.511 33.511 31.371 2.140 RESID 43 (K): H 8.209 8.209 8.225 -0.016 RESID 44 (P): HA 5.013 5.013 4.901 0.112 RESID 44 (P): CA 62.744 62.744 63.104 -0.360 RESID 44 (P): CB 33.747 33.747 32.254 1.493 RESID 45 (Y): N 115.140 115.140 119.604 -4.464 RESID 45 (Y): HA 4.897 4.897 4.752 0.145 RESID 45 (Y): CA 56.387 56.387 55.555 0.832 RESID 45 (Y): CB 40.574 40.574 40.223 0.351 RESID 45 (Y): H 8.176 8.176 8.433 -0.257 RESID 46 (F): N 115.001 115.001 118.018 -3.017 RESID 46 (F): HA 5.662 5.662 5.036 0.626 RESID 46 (F): CA 56.395 56.395 56.123 0.272 RESID 46 (F): CB 43.736 43.736 41.874 1.862 RESID 46 (F): H 8.607 8.607 9.014 -0.407 RESID 47 (L): N 121.747 121.747 123.770 -2.023 RESID 47 (L): HA 5.339 5.339 5.144 0.195 RESID 47 (L): CA 54.116 54.116 54.009 0.107 RESID 47 (L): CB 44.357 44.357 43.246 1.111 RESID 47 (L): H 9.631 9.631 9.101 0.530 RESID 48 (V): N 122.850 122.850 125.105 -2.255 RESID 48 (V): HA 4.476 4.476 4.586 -0.110 RESID 48 (V): CA 61.559 61.559 61.624 -0.065 RESID 48 (V): CB 35.232 35.232 33.426 1.806 RESID 48 (V): H 9.334 9.334 9.319 0.015 RESID 49 (R): N 129.488 129.488 127.466 2.022 RESID 49 (R): HA 3.045 3.045 3.965 -0.920 RESID 49 (R): CA 56.623 56.623 54.585 2.038 RESID 49 (R): CB 31.326 31.326 29.652 1.674 RESID 49 (R): H 8.451 8.451 8.635 -0.184 RESID 50 (A): N 131.016 131.016 129.823 1.193 RESID 50 (A): HA 4.418 4.418 4.249 0.169 RESID 50 (A): CA 51.502 51.502 51.542 -0.040 RESID 50 (A): CB 20.364 20.364 19.627 0.737 RESID 50 (A): H 8.524 8.524 8.025 0.498 RESID 51 (D): N 112.516 112.516 119.505 -6.989 RESID 51 (D): HA 4.413 4.413 4.381 0.032 RESID 51 (D): CA 54.301 54.301 54.432 -0.131 RESID 51 (D): CB 41.710 41.710 41.146 0.564 RESID 51 (D): H 8.597 8.597 8.284 0.313 RESID 52 (G): N 106.147 106.147 109.766 -3.619 RESID 52 (G): CA 45.499 45.499 44.377 1.122 RESID 52 (G): H 8.378 8.378 8.089 0.289 RESID 53 (S): N 115.000 115.000 118.538 -3.538 RESID 53 (S): HA 4.439 4.439 4.423 0.016 RESID 53 (S): CA 60.282 60.282 58.822 1.460 RESID 53 (S): CB 64.175 64.175 62.565 1.610 RESID 53 (S): H 8.677 8.677 8.585 0.092 RESID 54 (D): N 119.220 119.220 121.109 -1.889 RESID 54 (D): HA 4.595 4.595 4.548 0.047 RESID 54 (D): CA 55.689 55.689 54.691 0.998 RESID 54 (D): CB 41.326 41.326 41.525 -0.199 RESID 54 (D): H 8.364 8.364 8.024 0.340 RESID 55 (G): N 107.460 107.460 107.586 -0.126 RESID 55 (G): CA 47.210 47.210 44.629 2.581 RESID 55 (G): H 7.801 7.801 8.156 -0.355 RESID 56 (N): N 116.076 116.076 121.604 -5.528 RESID 56 (N): HA 4.997 4.997 4.652 0.345 RESID 56 (N): CA 53.235 53.235 54.647 -1.412 RESID 56 (N): CB 41.540 41.540 38.903 2.637 RESID 56 (N): H 7.919 7.919 7.821 0.098 RESID 57 (F): N 118.405 118.405 118.988 -0.583 RESID 57 (F): HA 5.043 5.043 5.392 -0.349 RESID 57 (F): CA 56.786 56.786 57.107 -0.321 RESID 57 (F): CB 44.374 44.374 43.429 0.945 RESID 57 (F): H 9.203 9.203 7.889 1.314 RESID 58 (I): N 118.503 118.503 118.739 -0.236 RESID 58 (I): HA 4.507 4.507 4.658 -0.151 RESID 58 (I): CA 60.493 60.493 58.728 1.764 RESID 58 (I): CB 42.447 42.447 40.905 1.542 RESID 58 (I): H 9.222 9.222 9.139 0.083 RESID 59 (R): N 126.283 126.283 125.848 0.435 RESID 59 (R): HA 5.111 5.111 5.167 -0.056 RESID 59 (R): CA 55.839 55.839 56.193 -0.354 RESID 59 (R): CB 32.157 32.157 31.302 0.855 RESID 59 (R): H 9.298 9.298 8.652 0.646 RESID 60 (S): N 119.913 119.913 119.637 0.276 RESID 60 (S): HA 3.887 3.887 4.331 -0.444 RESID 60 (S): CA 62.373 62.373 61.304 1.069 RESID 60 (S): CB 62.777 62.777 63.560 -0.783 RESID 60 (S): H 9.698 9.698 8.849 0.849 RESID 61 (D): N 117.504 117.504 121.360 -3.856 RESID 61 (D): HA 4.764 4.764 4.503 0.261 RESID 61 (D): CA 53.789 53.789 56.144 -2.355 RESID 61 (D): CB 40.082 40.082 41.343 -1.261 RESID 61 (D): H 8.769 8.769 8.467 0.302 RESID 62 (Q): N 118.595 118.595 116.002 2.593 RESID 62 (Q): HA 4.779 4.779 4.709 0.070 RESID 62 (Q): CA 54.066 54.066 53.117 0.949 RESID 62 (Q): CB 30.309 30.309 29.931 0.378 RESID 62 (Q): H 7.467 7.467 7.948 -0.481 RESID 63 (P): HA 4.662 4.662 4.841 -0.179 RESID 63 (P): CB 32.293 32.293 32.105 0.188 RESID 64 (D): N 116.697 116.697 117.883 -1.186 RESID 64 (D): HA 4.662 4.662 4.637 0.025 RESID 64 (D): CA 54.449 54.449 54.197 0.252 RESID 64 (D): CB 41.201 41.201 40.660 0.541 RESID 64 (D): H 8.389 8.389 8.453 -0.064 RESID 65 (K): N 119.781 119.781 120.680 -0.899 RESID 65 (K): HA 4.547 4.547 4.517 0.030 RESID 65 (K): CA 55.469 55.469 55.464 0.005 RESID 65 (K): CB 34.796 34.796 33.885 0.911 RESID 65 (K): H 7.592 7.592 7.374 0.218 RESID 66 (L): N 125.131 125.131 125.728 -0.597 RESID 66 (L): HA 4.708 4.708 4.357 0.351 RESID 66 (L): CA 54.496 54.496 54.409 0.087 RESID 66 (L): CB 44.010 44.010 42.237 1.773 RESID 66 (L): H 8.300 8.300 8.435 -0.135 RESID 67 (I): N 124.524 124.524 126.638 -2.114 RESID 67 (I): HA 4.447 4.447 4.150 0.297 RESID 67 (I): CA 57.824 57.824 58.077 -0.253 RESID 67 (I): CB 40.744 40.744 37.130 3.614 RESID 67 (I): H 9.427 9.427 8.664 0.763 RESID 68 (P): HA 4.649 4.649 4.255 0.394 RESID 68 (P): CB 32.644 32.644 32.024 0.620 RESID 69 (Q): N 119.126 119.126 117.521 1.605 RESID 69 (Q): HA 3.730 3.730 4.160 -0.430 RESID 69 (Q): CA 59.447 59.447 57.472 1.974 RESID 69 (Q): CB 28.819 28.819 28.741 0.078 RESID 69 (Q): H 8.386 8.386 8.298 0.088 RESID 70 (W): N 112.076 112.076 115.996 -3.920 RESID 70 (W): HA 4.525 4.525 4.908 -0.383 RESID 70 (W): CA 58.197 58.197 57.514 0.683 RESID 70 (W): CB 28.016 28.016 29.132 -1.116 RESID 70 (W): H 6.972 6.972 7.445 -0.473 RESID 71 (E): N 119.388 119.388 121.518 -2.130 RESID 71 (E): HA 4.249 4.249 4.316 -0.067 RESID 71 (E): CA 56.654 56.654 57.275 -0.621 RESID 71 (E): CB 30.938 30.938 30.086 0.852 RESID 71 (E): H 7.386 7.386 7.229 0.157 RESID 72 (I): N 115.759 115.759 116.346 -0.587 RESID 72 (I): HA 3.324 3.324 3.560 -0.236 RESID 72 (I): CA 64.205 64.205 63.746 0.459 RESID 72 (I): CB 38.012 38.012 37.586 0.426 RESID 72 (I): H 6.754 6.754 7.201 -0.447 RESID 73 (F): N 115.942 115.942 116.168 -0.226 RESID 73 (F): HA 4.248 4.248 3.670 0.578 RESID 73 (F): CA 56.514 56.514 55.742 0.772 RESID 73 (F): CB 38.479 38.479 38.113 0.366 RESID 73 (F): H 7.388 7.388 7.114 0.274 RESID 74 (S): N 114.787 114.787 115.781 -0.994 RESID 74 (S): HA 4.358 4.358 4.284 0.074 RESID 74 (S): CA 58.265 58.265 60.229 -1.964 RESID 74 (S): CB 63.783 63.783 63.766 0.018 RESID 74 (S): H 7.203 7.203 7.727 -0.524 N HA C CA CB H RESID 5 (D): -3.288 0.271 ----- -0.463 0.786 -0.188 RESID 6 (A): 1.072 -0.085 ----- -2.503 -1.464 -0.099 RESID 7 (P): ----- -0.064 ----- 0.982 -0.288 ----- RESID 8 (S): -0.192 0.080 ----- 0.512 1.158 0.075 RESID 9 (G): -3.211 ----- ----- 0.675 ----- -0.249 RESID 10 (E): -1.712 0.111 ----- 0.983 0.739 -0.237 RESID 11 (P): ----- 0.314 ----- 0.867 2.038 ----- RESID 12 (D): -2.519 0.185 ----- -0.230 0.627 1.142 RESID 13 (V): 1.128 0.604 ----- -0.057 1.064 0.160 RESID 14 (T): -2.837 0.017 ----- -0.560 2.461 -0.503 RESID 15 (I): -2.550 0.897 ----- -0.787 2.682 -0.025 RESID 16 (R): -3.551 -0.030 ----- 1.589 0.875 0.643 RESID 17 (Q): 1.373 0.086 ----- -0.067 -1.200 -0.004 RESID 18 (E): -0.801 -0.076 ----- 0.277 2.041 -0.130 RESID 19 (G): -2.374 ----- ----- 1.188 ----- 0.203 RESID 20 (D): -1.279 -0.285 ----- -0.034 -0.179 0.079 RESID 21 (K): -3.549 -0.337 ----- 0.966 1.498 0.034 RESID 22 (T): -4.657 0.080 ----- -0.226 2.183 -0.688 RESID 23 (I): -3.359 0.735 ----- -1.691 3.914 0.821 RESID 24 (Q): -4.691 0.403 ----- -0.864 1.127 -0.017 RESID 25 (E): -2.496 0.003 ----- 0.062 2.155 0.006 RESID 26 (Y): -2.805 0.088 ----- -0.305 0.734 -0.012 RESID 27 (R): -4.605 0.271 ----- -0.846 3.015 -0.024 RESID 28 (V): -7.245 0.145 ----- -2.628 1.466 0.242 RESID 29 (N): 10.673 -0.530 ----- 0.657 -0.291 1.479 RESID 30 (G): -5.679 ----- ----- 0.285 ----- 0.196 RESID 31 (F): 3.697 -0.263 ----- 1.192 -1.379 0.550 RESID 32 (L): 0.327 -0.058 ----- 1.345 1.081 -0.158 RESID 33 (Y): 4.957 -0.046 ----- 0.130 -0.730 0.256 RESID 34 (A): -0.536 0.103 ----- 0.766 0.578 0.309 RESID 35 (I): -4.191 0.255 ----- -0.048 2.414 0.334 RESID 36 (K): -0.936 -0.421 ----- 0.777 2.218 0.765 RESID 37 (V): 0.207 0.046 ----- 0.173 0.537 0.546 RESID 38 (V): -1.682 -0.099 ----- 0.934 1.284 -0.228 RESID 39 (P): ----- -0.455 ----- 0.128 0.556 ----- RESID 40 (K): -2.418 -0.035 ----- -0.092 0.408 -0.468 RESID 41 (H): -3.196 0.107 ----- -0.432 1.672 -0.234 RESID 42 (G): -0.311 ----- ----- -0.682 ----- -0.244 RESID 43 (K): 1.012 0.576 ----- -1.872 2.140 -0.016 RESID 44 (P): ----- 0.112 ----- -0.360 1.493 ----- RESID 45 (Y): -4.464 0.145 ----- 0.832 0.351 -0.257 RESID 46 (F): -3.017 0.626 ----- 0.272 1.862 -0.407 RESID 47 (L): -2.023 0.195 ----- 0.107 1.111 0.530 RESID 48 (V): -2.255 -0.110 ----- -0.065 1.806 0.015 RESID 49 (R): 2.022 -0.920 ----- 2.038 1.674 -0.184 RESID 50 (A): 1.193 0.169 ----- -0.040 0.737 0.498 RESID 51 (D): -6.989 0.032 ----- -0.131 0.564 0.313 RESID 52 (G): -3.619 ----- ----- 1.122 ----- 0.289 RESID 53 (S): -3.538 0.016 ----- 1.460 1.610 0.092 RESID 54 (D): -1.889 0.047 ----- 0.998 -0.199 0.340 RESID 55 (G): -0.126 ----- ----- 2.581 ----- -0.355 RESID 56 (N): -5.528 0.345 ----- -1.412 2.637 0.098 RESID 57 (F): -0.583 -0.349 ----- -0.321 0.945 1.314 RESID 58 (I): -0.236 -0.151 ----- 1.764 1.542 0.083 RESID 59 (R): 0.435 -0.056 ----- -0.354 0.855 0.646 RESID 60 (S): 0.276 -0.444 ----- 1.069 -0.783 0.849 RESID 61 (D): -3.856 0.261 ----- -2.355 -1.261 0.302 RESID 62 (Q): 2.593 0.070 ----- 0.949 0.378 -0.481 RESID 63 (P): ----- -0.179 ----- ----- 0.188 ----- RESID 64 (D): -1.186 0.025 ----- 0.252 0.541 -0.064 RESID 65 (K): -0.899 0.030 ----- 0.005 0.911 0.218 RESID 66 (L): -0.597 0.351 ----- 0.087 1.773 -0.135 RESID 67 (I): -2.114 0.297 ----- -0.253 3.614 0.763 RESID 68 (P): ----- 0.394 ----- ----- 0.620 ----- RESID 69 (Q): 1.605 -0.430 ----- 1.974 0.078 0.088 RESID 70 (W): -3.920 -0.383 ----- 0.683 -1.116 -0.473 RESID 71 (E): -2.130 -0.067 ----- -0.621 0.852 0.157 RESID 72 (I): -0.587 -0.236 ----- 0.459 0.426 -0.447 RESID 73 (F): -0.226 0.578 ----- 0.772 0.366 0.274 RESID 74 (S): -0.994 0.074 ----- -1.964 0.018 -0.524 DATA CS_STAT_INFO N RMS: 3.197 ppm Count: 64 Average Difference: 1.482 +/- 2.854 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 65 Average Difference: -0.045 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 69 Average Difference: -0.155 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.491 ppm Count: 65 Average Difference: -0.947 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 64 Average Difference: -0.123 +/- 0.445 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.555 -0.265 RESID 2 (A): CA 53.589 53.589 52.585 1.004 RESID 2 (A): CB 19.556 19.556 19.175 0.381 RESID 5 (D): N 116.992 116.992 119.690 -2.698 RESID 5 (D): HA 4.622 4.622 4.753 -0.131 RESID 5 (D): CA 54.508 54.508 53.657 0.851 RESID 5 (D): CB 41.375 41.375 41.443 -0.068 RESID 5 (D): H 8.372 8.372 8.463 -0.091 RESID 6 (A): N 124.275 124.275 129.403 -5.128 RESID 6 (A): HA 4.582 4.582 4.612 -0.030 RESID 6 (A): CA 48.068 48.068 49.772 -1.704 RESID 6 (A): CB 18.765 18.765 18.660 0.105 RESID 6 (A): H 7.984 7.984 8.244 -0.260 RESID 7 (P): HA 4.486 4.486 4.627 -0.141 RESID 7 (P): CA 63.406 63.406 62.290 1.116 RESID 7 (P): CB 32.491 32.491 32.415 0.076 RESID 8 (S): N 115.947 115.947 113.623 2.324 RESID 8 (S): HA 4.483 4.483 4.417 0.066 RESID 8 (S): CA 58.635 58.635 58.052 0.583 RESID 8 (S): CB 64.447 64.447 64.114 0.333 RESID 8 (S): H 8.424 8.424 8.003 0.421 RESID 9 (G): N 109.902 109.902 108.332 1.570 RESID 9 (G): CA 45.804 45.804 45.236 0.568 RESID 9 (G): H 8.352 8.352 8.553 -0.201 RESID 10 (E): N 119.364 119.364 119.271 0.093 RESID 10 (E): HA 4.808 4.808 4.099 0.709 RESID 10 (E): CA 53.481 53.481 56.009 -2.528 RESID 10 (E): CB 30.956 30.956 28.304 2.652 RESID 10 (E): H 8.071 8.071 8.014 0.057 RESID 11 (P): HA 5.012 5.012 4.578 0.434 RESID 11 (P): CA 63.350 63.350 63.312 0.038 RESID 11 (P): CB 34.176 34.176 31.949 2.227 RESID 12 (D): N 122.007 122.007 126.097 -4.090 RESID 12 (D): HA 5.030 5.030 4.764 0.266 RESID 12 (D): CA 53.249 53.249 54.162 -0.913 RESID 12 (D): CB 45.006 45.006 43.217 1.789 RESID 12 (D): H 9.396 9.396 8.555 0.841 RESID 13 (V): N 120.517 120.517 122.143 -1.626 RESID 13 (V): HA 5.090 5.090 4.683 0.407 RESID 13 (V): CA 59.653 59.653 59.603 0.050 RESID 13 (V): CB 35.347 35.347 33.684 1.663 RESID 13 (V): H 8.402 8.402 8.403 -0.001 RESID 14 (T): N 122.388 122.388 125.601 -3.213 RESID 14 (T): HA 4.465 4.465 4.490 -0.025 RESID 14 (T): CA 61.591 61.591 61.456 0.135 RESID 14 (T): CB 71.537 71.537 69.316 2.221 RESID 14 (T): H 8.397 8.397 8.656 -0.259 RESID 15 (I): N 125.929 125.929 128.541 -2.612 RESID 15 (I): HA 4.882 4.882 4.246 0.636 RESID 15 (I): CA 60.655 60.655 61.198 -0.543 RESID 15 (I): CB 40.004 40.004 37.346 2.658 RESID 15 (I): H 8.628 8.628 8.798 -0.170 RESID 16 (R): N 125.332 125.332 128.524 -3.192 RESID 16 (R): HA 4.662 4.662 4.741 -0.079 RESID 16 (R): CA 54.731 54.731 53.634 1.097 RESID 16 (R): CB 33.731 33.731 33.367 0.364 RESID 16 (R): H 9.057 9.057 8.673 0.384 RESID 17 (Q): N 121.044 121.044 119.365 1.679 RESID 17 (Q): HA 4.803 4.803 4.769 0.034 RESID 17 (Q): CA 55.241 55.241 55.138 0.103 RESID 17 (Q): CB 30.461 30.461 31.468 -1.007 RESID 17 (Q): H 8.508 8.508 8.553 -0.045 RESID 18 (E): N 125.409 125.409 126.074 -0.665 RESID 18 (E): HA 4.529 4.529 4.447 0.082 RESID 18 (E): CA 55.018 55.018 54.834 0.184 RESID 18 (E): CB 31.654 31.654 28.598 3.056 RESID 18 (E): H 8.394 8.394 8.648 -0.254 RESID 19 (G): N 114.286 114.286 115.289 -1.003 RESID 19 (G): CA 47.887 47.887 46.356 1.531 RESID 19 (G): H 8.804 8.804 8.167 0.637 RESID 20 (D): N 124.137 124.137 125.471 -1.334 RESID 20 (D): HA 4.536 4.536 4.756 -0.220 RESID 20 (D): CA 54.019 54.019 54.221 -0.202 RESID 20 (D): CB 41.053 41.053 41.596 -0.543 RESID 20 (D): H 8.519 8.519 8.498 0.021 RESID 21 (K): N 116.711 116.711 120.417 -3.706 RESID 21 (K): HA 4.648 4.648 4.808 -0.160 RESID 21 (K): CA 55.468 55.468 54.861 0.606 RESID 21 (K): CB 34.941 34.941 32.009 2.932 RESID 21 (K): H 7.696 7.696 7.343 0.353 RESID 22 (T): N 118.655 118.655 123.612 -4.957 RESID 22 (T): HA 4.541 4.541 4.486 0.055 RESID 22 (T): CA 62.936 62.936 63.037 -0.101 RESID 22 (T): CB 70.275 70.275 68.673 1.602 RESID 22 (T): H 7.994 7.994 8.795 -0.801 RESID 23 (I): N 126.114 126.114 129.448 -3.334 RESID 23 (I): HA 4.699 4.699 4.122 0.577 RESID 23 (I): CA 59.119 59.119 60.818 -1.699 RESID 23 (I): CB 40.729 40.729 37.660 3.069 RESID 23 (I): H 8.957 8.957 8.767 0.190 RESID 24 (Q): N 123.560 123.560 128.247 -4.687 RESID 24 (Q): HA 5.121 5.121 4.699 0.422 RESID 24 (Q): CA 53.653 53.653 54.322 -0.669 RESID 24 (Q): CB 30.573 30.573 29.023 1.550 RESID 24 (Q): H 8.932 8.932 9.049 -0.117 RESID 25 (E): N 122.651 122.651 125.202 -2.551 RESID 25 (E): HA 4.462 4.462 4.400 0.062 RESID 25 (E): CA 55.548 55.548 55.658 -0.111 RESID 25 (E): CB 32.644 32.644 29.912 2.732 RESID 25 (E): H 8.987 8.987 8.933 0.054 RESID 26 (Y): N 124.044 124.044 126.823 -2.779 RESID 26 (Y): HA 4.756 4.756 4.666 0.090 RESID 26 (Y): CA 58.317 58.317 58.569 -0.252 RESID 26 (Y): CB 38.543 38.543 37.490 1.053 RESID 26 (Y): H 8.930 8.930 8.983 -0.053 RESID 27 (R): N 119.739 119.739 124.942 -5.203 RESID 27 (R): HA 5.657 5.657 5.158 0.499 RESID 27 (R): CA 53.860 53.860 54.957 -1.097 RESID 27 (R): CB 36.310 36.310 32.446 3.864 RESID 27 (R): H 8.496 8.496 9.208 -0.712 RESID 28 (V): N 115.698 115.698 124.968 -9.270 RESID 28 (V): HA 4.526 4.526 4.180 0.346 RESID 28 (V): CA 60.002 60.002 64.543 -4.541 RESID 28 (V): CB 34.889 34.889 32.642 2.247 RESID 28 (V): H 8.716 8.716 8.726 -0.010 RESID 29 (N): N 128.827 128.827 117.194 11.633 RESID 29 (N): HA 4.309 4.309 4.805 -0.496 RESID 29 (N): CA 54.385 54.385 53.748 0.637 RESID 29 (N): CB 38.270 38.270 38.053 0.217 RESID 29 (N): H 9.605 9.605 7.907 1.698 RESID 30 (G): N 103.111 103.111 109.290 -6.179 RESID 30 (G): CA 45.901 45.901 45.621 0.280 RESID 30 (G): H 8.784 8.784 8.540 0.244 RESID 31 (F): N 123.693 123.693 121.495 2.198 RESID 31 (F): HA 4.529 4.529 4.818 -0.289 RESID 31 (F): CA 57.924 57.924 56.661 1.263 RESID 31 (F): CB 40.207 40.207 41.407 -1.200 RESID 31 (F): H 8.191 8.191 7.682 0.509 RESID 32 (L): N 130.348 130.348 128.906 1.442 RESID 32 (L): HA 4.427 4.427 4.396 0.031 RESID 32 (L): CA 55.517 55.517 54.349 1.168 RESID 32 (L): CB 42.468 42.468 42.541 -0.073 RESID 32 (L): H 8.171 8.171 8.269 -0.098 RESID 33 (Y): N 124.923 124.923 121.088 3.835 RESID 33 (Y): HA 4.557 4.557 4.970 -0.413 RESID 33 (Y): CA 56.404 56.404 56.588 -0.184 RESID 33 (Y): CB 39.131 39.131 40.336 -1.205 RESID 33 (Y): H 8.415 8.415 8.770 -0.355 RESID 34 (A): N 120.211 120.211 121.017 -0.806 RESID 34 (A): HA 5.528 5.528 5.623 -0.095 RESID 34 (A): CA 52.196 52.196 51.392 0.804 RESID 34 (A): CB 22.633 22.633 22.111 0.522 RESID 34 (A): H 7.399 7.399 7.297 0.102 RESID 35 (I): N 118.197 118.197 121.952 -3.755 RESID 35 (I): HA 5.157 5.157 4.842 0.315 RESID 35 (I): CA 60.000 60.000 60.261 -0.261 RESID 35 (I): CB 43.639 43.639 41.378 2.261 RESID 35 (I): H 9.224 9.224 8.651 0.573 RESID 36 (K): N 127.872 127.872 129.279 -1.407 RESID 36 (K): HA 4.204 4.204 4.438 -0.234 RESID 36 (K): CA 55.245 55.245 54.836 0.409 RESID 36 (K): CB 36.092 36.092 33.398 2.694 RESID 36 (K): H 9.708 9.708 8.991 0.717 RESID 37 (V): N 128.005 128.005 127.745 0.260 RESID 37 (V): HA 4.043 4.043 3.945 0.098 RESID 37 (V): CA 61.840 61.840 61.373 0.467 RESID 37 (V): CB 32.523 32.523 31.439 1.084 RESID 37 (V): H 8.551 8.551 8.455 0.096 RESID 38 (V): N 125.034 125.034 126.693 -1.659 RESID 38 (V): HA 4.277 4.277 4.344 -0.067 RESID 38 (V): CA 59.287 59.287 58.318 0.969 RESID 38 (V): CB 32.568 32.568 31.406 1.162 RESID 38 (V): H 8.668 8.668 8.833 -0.165 RESID 39 (P): HA 4.565 4.565 4.865 -0.300 RESID 39 (P): CA 62.202 62.202 62.052 0.150 RESID 39 (P): CB 32.887 32.887 32.094 0.792 RESID 40 (K): N 121.622 121.622 122.320 -0.698 RESID 40 (K): HA 3.877 3.877 3.883 -0.006 RESID 40 (K): CA 58.950 58.950 58.138 0.812 RESID 40 (K): CB 32.988 32.988 32.523 0.465 RESID 40 (K): H 8.275 8.275 8.279 -0.004 RESID 41 (H): N 114.012 114.012 118.434 -4.422 RESID 41 (H): HA 4.795 4.795 4.709 0.086 RESID 41 (H): CA 54.904 54.904 55.330 -0.425 RESID 41 (H): CB 30.835 30.835 29.546 1.289 RESID 41 (H): H 8.040 8.040 7.855 0.185 RESID 42 (G): N 109.068 109.068 111.698 -2.630 RESID 42 (G): CA 44.482 44.482 44.629 -0.147 RESID 42 (G): H 7.966 7.966 8.503 -0.537 RESID 43 (K): N 120.287 120.287 119.021 1.266 RESID 43 (K): HA 4.680 4.680 4.207 0.473 RESID 43 (K): CA 54.392 54.392 56.337 -1.945 RESID 43 (K): CB 33.511 33.511 31.510 2.001 RESID 43 (K): H 8.209 8.209 7.849 0.360 RESID 44 (P): HA 5.013 5.013 4.841 0.172 RESID 44 (P): CA 62.744 62.744 63.340 -0.596 RESID 44 (P): CB 33.747 33.747 32.333 1.414 RESID 45 (Y): N 115.140 115.140 119.051 -3.911 RESID 45 (Y): HA 4.897 4.897 4.777 0.120 RESID 45 (Y): CA 56.387 56.387 55.790 0.597 RESID 45 (Y): CB 40.574 40.574 40.324 0.250 RESID 45 (Y): H 8.176 8.176 8.505 -0.329 RESID 46 (F): N 115.001 115.001 119.584 -4.583 RESID 46 (F): HA 5.662 5.662 5.259 0.403 RESID 46 (F): CA 56.395 56.395 57.048 -0.653 RESID 46 (F): CB 43.736 43.736 40.951 2.785 RESID 46 (F): H 8.607 8.607 8.804 -0.197 RESID 47 (L): N 121.747 121.747 122.937 -1.190 RESID 47 (L): HA 5.339 5.339 5.153 0.186 RESID 47 (L): CA 54.116 54.116 54.061 0.055 RESID 47 (L): CB 44.357 44.357 43.564 0.793 RESID 47 (L): H 9.631 9.631 9.120 0.511 RESID 48 (V): N 122.850 122.850 125.107 -2.257 RESID 48 (V): HA 4.476 4.476 4.459 0.017 RESID 48 (V): CA 61.559 61.559 61.266 0.293 RESID 48 (V): CB 35.232 35.232 31.945 3.287 RESID 48 (V): H 9.334 9.334 8.890 0.444 RESID 49 (R): N 129.488 129.488 129.607 -0.119 RESID 49 (R): HA 3.045 3.045 3.423 -0.378 RESID 49 (R): CA 56.623 56.623 55.452 1.171 RESID 49 (R): CB 31.326 31.326 29.984 1.342 RESID 49 (R): H 8.451 8.451 8.382 0.069 RESID 50 (A): N 131.016 131.016 130.605 0.411 RESID 50 (A): HA 4.418 4.418 4.484 -0.066 RESID 50 (A): CA 51.502 51.502 50.684 0.818 RESID 50 (A): CB 20.364 20.364 20.826 -0.462 RESID 50 (A): H 8.524 8.524 8.528 -0.004 RESID 51 (D): N 112.516 112.516 119.793 -7.277 RESID 51 (D): HA 4.413 4.413 4.396 0.017 RESID 51 (D): CA 54.301 54.301 54.814 -0.513 RESID 51 (D): CB 41.710 41.710 41.014 0.696 RESID 51 (D): H 8.597 8.597 8.458 0.139 RESID 52 (G): N 106.147 106.147 109.791 -3.644 RESID 52 (G): CA 45.499 45.499 44.392 1.107 RESID 52 (G): H 8.378 8.378 8.064 0.314 RESID 53 (S): N 115.000 115.000 117.162 -2.162 RESID 53 (S): HA 4.439 4.439 4.338 0.101 RESID 53 (S): CA 60.282 60.282 59.375 0.907 RESID 53 (S): CB 64.175 64.175 63.317 0.858 RESID 53 (S): H 8.677 8.677 8.636 0.041 RESID 54 (D): N 119.220 119.220 121.615 -2.395 RESID 54 (D): HA 4.595 4.595 4.439 0.156 RESID 54 (D): CA 55.689 55.689 54.784 0.905 RESID 54 (D): CB 41.326 41.326 41.165 0.161 RESID 54 (D): H 8.364 8.364 8.048 0.316 RESID 55 (G): N 107.460 107.460 106.241 1.219 RESID 55 (G): CA 47.210 47.210 44.838 2.372 RESID 55 (G): H 7.801 7.801 8.094 -0.293 RESID 56 (N): N 116.076 116.076 117.957 -1.881 RESID 56 (N): HA 4.997 4.997 5.227 -0.230 RESID 56 (N): CA 53.235 53.235 52.141 1.094 RESID 56 (N): CB 41.540 41.540 39.804 1.736 RESID 56 (N): H 7.919 7.919 7.789 0.130 RESID 57 (F): N 118.405 118.405 123.390 -4.985 RESID 57 (F): HA 5.043 5.043 5.291 -0.248 RESID 57 (F): CA 56.786 56.786 56.340 0.446 RESID 57 (F): CB 44.374 44.374 44.103 0.271 RESID 57 (F): H 9.203 9.203 8.955 0.248 RESID 58 (I): N 118.503 118.503 120.418 -1.915 RESID 58 (I): HA 4.507 4.507 4.584 -0.077 RESID 58 (I): CA 60.493 60.493 58.772 1.721 RESID 58 (I): CB 42.447 42.447 39.122 3.325 RESID 58 (I): H 9.222 9.222 8.787 0.435 RESID 59 (R): N 126.283 126.283 128.093 -1.810 RESID 59 (R): HA 5.111 5.111 5.218 -0.107 RESID 59 (R): CA 55.839 55.839 56.698 -0.859 RESID 59 (R): CB 32.157 32.157 30.867 1.290 RESID 59 (R): H 9.298 9.298 9.037 0.261 RESID 60 (S): N 119.913 119.913 122.666 -2.753 RESID 60 (S): HA 3.887 3.887 4.412 -0.525 RESID 60 (S): CA 62.373 62.373 60.663 1.710 RESID 60 (S): CB 62.777 62.777 63.321 -0.544 RESID 60 (S): H 9.698 9.698 9.224 0.474 RESID 61 (D): N 117.504 117.504 120.253 -2.749 RESID 61 (D): HA 4.764 4.764 4.593 0.171 RESID 61 (D): CA 53.789 53.789 55.889 -2.100 RESID 61 (D): CB 40.082 40.082 41.404 -1.322 RESID 61 (D): H 8.769 8.769 8.717 0.052 RESID 62 (Q): N 118.595 118.595 117.000 1.595 RESID 62 (Q): HA 4.779 4.779 4.715 0.064 RESID 62 (Q): CA 54.066 54.066 53.955 0.111 RESID 62 (Q): CB 30.309 30.309 30.364 -0.055 RESID 62 (Q): H 7.467 7.467 7.572 -0.105 RESID 63 (P): HA 4.662 4.662 4.654 0.008 RESID 63 (P): CB 32.293 32.293 31.891 0.402 RESID 64 (D): N 116.697 116.697 118.155 -1.458 RESID 64 (D): HA 4.662 4.662 4.626 0.036 RESID 64 (D): CA 54.449 54.449 53.777 0.672 RESID 64 (D): CB 41.201 41.201 40.935 0.266 RESID 64 (D): H 8.389 8.389 8.427 -0.038 RESID 65 (K): N 119.781 119.781 119.704 0.077 RESID 65 (K): HA 4.547 4.547 4.545 0.002 RESID 65 (K): CA 55.469 55.469 54.860 0.609 RESID 65 (K): CB 34.796 34.796 34.050 0.746 RESID 65 (K): H 7.592 7.592 7.430 0.162 RESID 66 (L): N 125.131 125.131 124.597 0.534 RESID 66 (L): HA 4.708 4.708 4.294 0.414 RESID 66 (L): CA 54.496 54.496 54.873 -0.377 RESID 66 (L): CB 44.010 44.010 42.464 1.546 RESID 66 (L): H 8.300 8.300 8.388 -0.088 RESID 67 (I): N 124.524 124.524 125.512 -0.988 RESID 67 (I): HA 4.447 4.447 4.474 -0.027 RESID 67 (I): CA 57.824 57.824 57.166 0.658 RESID 67 (I): CB 40.744 40.744 37.871 2.873 RESID 67 (I): H 9.427 9.427 8.900 0.527 RESID 68 (P): HA 4.649 4.649 4.369 0.280 RESID 68 (P): CB 32.644 32.644 32.048 0.596 RESID 69 (Q): N 119.126 119.126 118.442 0.684 RESID 69 (Q): HA 3.730 3.730 4.018 -0.288 RESID 69 (Q): CA 59.447 59.447 58.567 0.880 RESID 69 (Q): CB 28.819 28.819 28.850 -0.031 RESID 69 (Q): H 8.386 8.386 8.371 0.015 RESID 70 (W): N 112.076 112.076 115.659 -3.583 RESID 70 (W): HA 4.525 4.525 4.722 -0.197 RESID 70 (W): CA 58.197 58.197 57.361 0.836 RESID 70 (W): CB 28.016 28.016 28.561 -0.545 RESID 70 (W): H 6.972 6.972 7.472 -0.500 RESID 71 (E): N 119.388 119.388 119.990 -0.602 RESID 71 (E): HA 4.249 4.249 4.274 -0.025 RESID 71 (E): CA 56.654 56.654 57.455 -0.801 RESID 71 (E): CB 30.938 30.938 30.087 0.851 RESID 71 (E): H 7.386 7.386 7.139 0.247 RESID 72 (I): N 115.759 115.759 116.740 -0.981 RESID 72 (I): HA 3.324 3.324 3.562 -0.238 RESID 72 (I): CA 64.205 64.205 63.617 0.588 RESID 72 (I): CB 38.012 38.012 37.458 0.554 RESID 72 (I): H 6.754 6.754 7.188 -0.434 RESID 73 (F): N 115.942 115.942 118.219 -2.277 RESID 73 (F): HA 4.248 4.248 4.443 -0.195 RESID 73 (F): CA 56.514 56.514 55.535 0.979 RESID 73 (F): CB 38.479 38.479 37.781 0.698 RESID 73 (F): H 7.388 7.388 7.585 -0.197 RESID 74 (S): N 114.787 114.787 115.459 -0.672 RESID 74 (S): HA 4.358 4.358 4.275 0.083 RESID 74 (S): CA 58.265 58.265 60.116 -1.851 RESID 74 (S): CB 63.783 63.783 63.531 0.252 RESID 74 (S): H 7.203 7.203 7.445 -0.242 N HA C CA CB H RESID 5 (D): -2.698 -0.131 ----- 0.851 -0.068 -0.091 RESID 6 (A): -5.128 -0.030 ----- -1.704 0.105 -0.260 RESID 7 (P): ----- -0.141 ----- 1.116 0.076 ----- RESID 8 (S): 2.324 0.066 ----- 0.583 0.333 0.421 RESID 9 (G): 1.570 ----- ----- 0.568 ----- -0.201 RESID 10 (E): 0.093 0.709 ----- -2.528 2.652 0.057 RESID 11 (P): ----- 0.434 ----- 0.038 2.227 ----- RESID 12 (D): -4.090 0.266 ----- -0.913 1.789 0.841 RESID 13 (V): -1.626 0.407 ----- 0.050 1.663 -0.001 RESID 14 (T): -3.213 -0.025 ----- 0.135 2.221 -0.259 RESID 15 (I): -2.612 0.636 ----- -0.543 2.658 -0.170 RESID 16 (R): -3.192 -0.079 ----- 1.097 0.364 0.384 RESID 17 (Q): 1.679 0.034 ----- 0.103 -1.007 -0.045 RESID 18 (E): -0.665 0.082 ----- 0.184 3.056 -0.254 RESID 19 (G): -1.003 ----- ----- 1.531 ----- 0.637 RESID 20 (D): -1.334 -0.220 ----- -0.202 -0.543 0.021 RESID 21 (K): -3.706 -0.160 ----- 0.606 2.932 0.353 RESID 22 (T): -4.957 0.055 ----- -0.101 1.602 -0.801 RESID 23 (I): -3.334 0.577 ----- -1.699 3.069 0.190 RESID 24 (Q): -4.687 0.422 ----- -0.669 1.550 -0.117 RESID 25 (E): -2.551 0.062 ----- -0.111 2.732 0.054 RESID 26 (Y): -2.779 0.090 ----- -0.252 1.053 -0.053 RESID 27 (R): -5.203 0.499 ----- -1.097 3.864 -0.712 RESID 28 (V): -9.270 0.346 ----- -4.541 2.247 -0.010 RESID 29 (N): 11.633 -0.496 ----- 0.637 0.217 1.698 RESID 30 (G): -6.179 ----- ----- 0.280 ----- 0.244 RESID 31 (F): 2.198 -0.289 ----- 1.263 -1.200 0.509 RESID 32 (L): 1.442 0.031 ----- 1.168 -0.073 -0.098 RESID 33 (Y): 3.835 -0.413 ----- -0.184 -1.205 -0.355 RESID 34 (A): -0.806 -0.095 ----- 0.804 0.522 0.102 RESID 35 (I): -3.755 0.315 ----- -0.261 2.261 0.573 RESID 36 (K): -1.407 -0.234 ----- 0.409 2.694 0.717 RESID 37 (V): 0.260 0.098 ----- 0.467 1.084 0.096 RESID 38 (V): -1.659 -0.067 ----- 0.969 1.162 -0.165 RESID 39 (P): ----- -0.300 ----- 0.150 0.792 ----- RESID 40 (K): -0.698 -0.006 ----- 0.812 0.465 -0.004 RESID 41 (H): -4.422 0.086 ----- -0.425 1.289 0.185 RESID 42 (G): -2.630 ----- ----- -0.147 ----- -0.537 RESID 43 (K): 1.266 0.473 ----- -1.945 2.001 0.360 RESID 44 (P): ----- 0.172 ----- -0.596 1.414 ----- RESID 45 (Y): -3.911 0.120 ----- 0.597 0.250 -0.329 RESID 46 (F): -4.583 0.403 ----- -0.653 2.785 -0.197 RESID 47 (L): -1.190 0.186 ----- 0.055 0.793 0.511 RESID 48 (V): -2.257 0.017 ----- 0.293 3.287 0.444 RESID 49 (R): -0.119 -0.378 ----- 1.171 1.342 0.069 RESID 50 (A): 0.411 -0.066 ----- 0.818 -0.462 -0.004 RESID 51 (D): -7.277 0.017 ----- -0.513 0.696 0.139 RESID 52 (G): -3.644 ----- ----- 1.107 ----- 0.314 RESID 53 (S): -2.162 0.101 ----- 0.907 0.858 0.041 RESID 54 (D): -2.395 0.156 ----- 0.905 0.161 0.316 RESID 55 (G): 1.219 ----- ----- 2.372 ----- -0.293 RESID 56 (N): -1.881 -0.230 ----- 1.094 1.736 0.130 RESID 57 (F): -4.985 -0.248 ----- 0.446 0.271 0.248 RESID 58 (I): -1.915 -0.077 ----- 1.721 3.325 0.435 RESID 59 (R): -1.810 -0.107 ----- -0.859 1.290 0.261 RESID 60 (S): -2.753 -0.525 ----- 1.710 -0.544 0.474 RESID 61 (D): -2.749 0.171 ----- -2.100 -1.322 0.052 RESID 62 (Q): 1.595 0.064 ----- 0.111 -0.055 -0.105 RESID 63 (P): ----- 0.008 ----- ----- 0.402 ----- RESID 64 (D): -1.458 0.036 ----- 0.672 0.266 -0.038 RESID 65 (K): 0.077 0.002 ----- 0.609 0.746 0.162 RESID 66 (L): 0.534 0.414 ----- -0.377 1.546 -0.088 RESID 67 (I): -0.988 -0.027 ----- 0.658 2.873 0.527 RESID 68 (P): ----- 0.280 ----- ----- 0.596 ----- RESID 69 (Q): 0.684 -0.288 ----- 0.880 -0.031 0.015 RESID 70 (W): -3.583 -0.197 ----- 0.836 -0.545 -0.500 RESID 71 (E): -0.602 -0.025 ----- -0.801 0.851 0.247 RESID 72 (I): -0.981 -0.238 ----- 0.588 0.554 -0.434 RESID 73 (F): -2.277 -0.195 ----- 0.979 0.698 -0.197 RESID 74 (S): -0.672 0.083 ----- -1.851 0.252 -0.242 DATA CS_STAT_INFO N RMS: 3.386 ppm Count: 64 Average Difference: 1.672 +/- 2.968 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 65 Average Difference: -0.036 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 69 Average Difference: -0.120 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.632 ppm Count: 65 Average Difference: -1.061 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 64 Average Difference: -0.082 +/- 0.392 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.628 -0.338 RESID 2 (A): CA 53.589 53.589 52.345 1.244 RESID 2 (A): CB 19.556 19.556 19.805 -0.249 RESID 5 (D): N 116.992 116.992 120.226 -3.234 RESID 5 (D): HA 4.622 4.622 4.677 -0.055 RESID 5 (D): CA 54.508 54.508 53.438 1.071 RESID 5 (D): CB 41.375 41.375 41.805 -0.430 RESID 5 (D): H 8.372 8.372 8.419 -0.047 RESID 6 (A): N 124.275 124.275 128.057 -3.782 RESID 6 (A): HA 4.582 4.582 4.512 0.070 RESID 6 (A): CA 48.068 48.068 50.225 -2.157 RESID 6 (A): CB 18.765 18.765 19.008 -0.242 RESID 6 (A): H 7.984 7.984 8.313 -0.329 RESID 7 (P): HA 4.486 4.486 4.566 -0.080 RESID 7 (P): CA 63.406 63.406 61.864 1.542 RESID 7 (P): CB 32.491 32.491 32.736 -0.245 RESID 8 (S): N 115.947 115.947 114.870 1.077 RESID 8 (S): HA 4.483 4.483 4.321 0.162 RESID 8 (S): CA 58.635 58.635 58.649 -0.014 RESID 8 (S): CB 64.447 64.447 62.300 2.147 RESID 8 (S): H 8.424 8.424 8.388 0.036 RESID 9 (G): N 109.902 109.902 112.769 -2.867 RESID 9 (G): CA 45.804 45.804 44.852 0.952 RESID 9 (G): H 8.352 8.352 8.188 0.164 RESID 10 (E): N 119.364 119.364 123.829 -4.465 RESID 10 (E): HA 4.808 4.808 4.614 0.194 RESID 10 (E): CA 53.481 53.481 52.961 0.520 RESID 10 (E): CB 30.956 30.956 31.014 -0.058 RESID 10 (E): H 8.071 8.071 8.249 -0.178 RESID 11 (P): HA 5.012 5.012 4.900 0.112 RESID 11 (P): CA 63.350 63.350 62.850 0.499 RESID 11 (P): CB 34.176 34.176 31.651 2.525 RESID 12 (D): N 122.007 122.007 124.734 -2.727 RESID 12 (D): HA 5.030 5.030 4.974 0.056 RESID 12 (D): CA 53.249 53.249 53.245 0.004 RESID 12 (D): CB 45.006 45.006 45.904 -0.898 RESID 12 (D): H 9.396 9.396 9.011 0.385 RESID 13 (V): N 120.517 120.517 122.987 -2.470 RESID 13 (V): HA 5.090 5.090 4.269 0.821 RESID 13 (V): CA 59.653 59.653 60.374 -0.721 RESID 13 (V): CB 35.347 35.347 33.413 1.934 RESID 13 (V): H 8.402 8.402 8.432 -0.030 RESID 14 (T): N 122.388 122.388 125.505 -3.117 RESID 14 (T): HA 4.465 4.465 4.351 0.114 RESID 14 (T): CA 61.591 61.591 62.354 -0.763 RESID 14 (T): CB 71.537 71.537 68.138 3.399 RESID 14 (T): H 8.397 8.397 8.846 -0.449 RESID 15 (I): N 125.929 125.929 128.946 -3.017 RESID 15 (I): HA 4.882 4.882 4.030 0.852 RESID 15 (I): CA 60.655 60.655 61.153 -0.498 RESID 15 (I): CB 40.004 40.004 37.668 2.336 RESID 15 (I): H 8.628 8.628 8.435 0.193 RESID 16 (R): N 125.332 125.332 128.416 -3.084 RESID 16 (R): HA 4.662 4.662 4.700 -0.038 RESID 16 (R): CA 54.731 54.731 52.795 1.936 RESID 16 (R): CB 33.731 33.731 33.393 0.338 RESID 16 (R): H 9.057 9.057 8.519 0.538 RESID 17 (Q): N 121.044 121.044 120.481 0.563 RESID 17 (Q): HA 4.803 4.803 4.697 0.106 RESID 17 (Q): CA 55.241 55.241 55.451 -0.210 RESID 17 (Q): CB 30.461 30.461 30.085 0.376 RESID 17 (Q): H 8.508 8.508 8.676 -0.168 RESID 18 (E): N 125.409 125.409 126.408 -0.999 RESID 18 (E): HA 4.529 4.529 4.572 -0.043 RESID 18 (E): CA 55.018 55.018 54.643 0.375 RESID 18 (E): CB 31.654 31.654 28.808 2.846 RESID 18 (E): H 8.394 8.394 8.618 -0.224 RESID 19 (G): N 114.286 114.286 116.341 -2.055 RESID 19 (G): CA 47.887 47.887 46.550 1.337 RESID 19 (G): H 8.804 8.804 8.316 0.488 RESID 20 (D): N 124.137 124.137 125.810 -1.673 RESID 20 (D): HA 4.536 4.536 4.849 -0.313 RESID 20 (D): CA 54.019 54.019 53.836 0.183 RESID 20 (D): CB 41.053 41.053 40.645 0.408 RESID 20 (D): H 8.519 8.519 8.485 0.034 RESID 21 (K): N 116.711 116.711 118.382 -1.671 RESID 21 (K): HA 4.648 4.648 5.051 -0.403 RESID 21 (K): CA 55.468 55.468 54.813 0.655 RESID 21 (K): CB 34.941 34.941 34.605 0.336 RESID 21 (K): H 7.696 7.696 7.394 0.302 RESID 22 (T): N 118.655 118.655 122.693 -4.038 RESID 22 (T): HA 4.541 4.541 4.575 -0.034 RESID 22 (T): CA 62.936 62.936 63.078 -0.142 RESID 22 (T): CB 70.275 70.275 68.825 1.450 RESID 22 (T): H 7.994 7.994 8.588 -0.594 RESID 23 (I): N 126.114 126.114 129.325 -3.211 RESID 23 (I): HA 4.699 4.699 3.945 0.754 RESID 23 (I): CA 59.119 59.119 60.679 -1.560 RESID 23 (I): CB 40.729 40.729 37.648 3.081 RESID 23 (I): H 8.957 8.957 9.001 -0.044 RESID 24 (Q): N 123.560 123.560 128.080 -4.520 RESID 24 (Q): HA 5.121 5.121 4.851 0.270 RESID 24 (Q): CA 53.653 53.653 54.133 -0.480 RESID 24 (Q): CB 30.573 30.573 29.752 0.821 RESID 24 (Q): H 8.932 8.932 8.735 0.197 RESID 25 (E): N 122.651 122.651 125.095 -2.444 RESID 25 (E): HA 4.462 4.462 4.570 -0.108 RESID 25 (E): CA 55.548 55.548 55.226 0.322 RESID 25 (E): CB 32.644 32.644 30.581 2.063 RESID 25 (E): H 8.987 8.987 8.863 0.124 RESID 26 (Y): N 124.044 124.044 127.092 -3.048 RESID 26 (Y): HA 4.756 4.756 4.276 0.480 RESID 26 (Y): CA 58.317 58.317 59.382 -1.065 RESID 26 (Y): CB 38.543 38.543 37.239 1.304 RESID 26 (Y): H 8.930 8.930 9.190 -0.260 RESID 27 (R): N 119.739 119.739 123.573 -3.834 RESID 27 (R): HA 5.657 5.657 5.503 0.154 RESID 27 (R): CA 53.860 53.860 54.387 -0.527 RESID 27 (R): CB 36.310 36.310 34.019 2.291 RESID 27 (R): H 8.496 8.496 8.728 -0.232 RESID 28 (V): N 115.698 115.698 121.478 -5.780 RESID 28 (V): HA 4.526 4.526 4.612 -0.086 RESID 28 (V): CA 60.002 60.002 62.025 -2.023 RESID 28 (V): CB 34.889 34.889 33.985 0.904 RESID 28 (V): H 8.716 8.716 8.466 0.250 RESID 29 (N): N 128.827 128.827 116.847 11.980 RESID 29 (N): HA 4.309 4.309 4.817 -0.508 RESID 29 (N): CA 54.385 54.385 53.839 0.546 RESID 29 (N): CB 38.270 38.270 39.364 -1.094 RESID 29 (N): H 9.605 9.605 8.246 1.359 RESID 30 (G): N 103.111 103.111 108.027 -4.916 RESID 30 (G): CA 45.901 45.901 45.046 0.855 RESID 30 (G): H 8.784 8.784 8.455 0.329 RESID 31 (F): N 123.693 123.693 122.505 1.188 RESID 31 (F): HA 4.529 4.529 4.519 0.010 RESID 31 (F): CA 57.924 57.924 57.683 0.241 RESID 31 (F): CB 40.207 40.207 39.852 0.355 RESID 31 (F): H 8.191 8.191 7.772 0.419 RESID 32 (L): N 130.348 130.348 129.269 1.079 RESID 32 (L): HA 4.427 4.427 4.501 -0.074 RESID 32 (L): CA 55.517 55.517 53.971 1.546 RESID 32 (L): CB 42.468 42.468 41.710 0.758 RESID 32 (L): H 8.171 8.171 8.013 0.158 RESID 33 (Y): N 124.923 124.923 121.104 3.819 RESID 33 (Y): HA 4.557 4.557 4.635 -0.078 RESID 33 (Y): CA 56.404 56.404 55.983 0.421 RESID 33 (Y): CB 39.131 39.131 40.184 -1.053 RESID 33 (Y): H 8.415 8.415 8.412 0.002 RESID 34 (A): N 120.211 120.211 121.051 -0.840 RESID 34 (A): HA 5.528 5.528 5.376 0.152 RESID 34 (A): CA 52.196 52.196 51.700 0.496 RESID 34 (A): CB 22.633 22.633 22.056 0.577 RESID 34 (A): H 7.399 7.399 7.135 0.264 RESID 35 (I): N 118.197 118.197 121.983 -3.786 RESID 35 (I): HA 5.157 5.157 5.057 0.100 RESID 35 (I): CA 60.000 60.000 60.265 -0.265 RESID 35 (I): CB 43.639 43.639 41.914 1.725 RESID 35 (I): H 9.224 9.224 9.055 0.169 RESID 36 (K): N 127.872 127.872 128.731 -0.859 RESID 36 (K): HA 4.204 4.204 4.833 -0.629 RESID 36 (K): CA 55.245 55.245 54.352 0.893 RESID 36 (K): CB 36.092 36.092 34.390 1.702 RESID 36 (K): H 9.708 9.708 9.086 0.622 RESID 37 (V): N 128.005 128.005 126.901 1.104 RESID 37 (V): HA 4.043 4.043 4.038 0.005 RESID 37 (V): CA 61.840 61.840 60.737 1.103 RESID 37 (V): CB 32.523 32.523 31.707 0.816 RESID 37 (V): H 8.551 8.551 7.679 0.872 RESID 38 (V): N 125.034 125.034 126.234 -1.200 RESID 38 (V): HA 4.277 4.277 4.316 -0.039 RESID 38 (V): CA 59.287 59.287 58.825 0.462 RESID 38 (V): CB 32.568 32.568 31.959 0.609 RESID 38 (V): H 8.668 8.668 8.832 -0.164 RESID 39 (P): HA 4.565 4.565 4.959 -0.394 RESID 39 (P): CA 62.202 62.202 62.045 0.156 RESID 39 (P): CB 32.887 32.887 32.677 0.210 RESID 40 (K): N 121.622 121.622 120.979 0.643 RESID 40 (K): HA 3.877 3.877 4.012 -0.135 RESID 40 (K): CA 58.950 58.950 58.169 0.781 RESID 40 (K): CB 32.988 32.988 32.657 0.331 RESID 40 (K): H 8.275 8.275 8.759 -0.484 RESID 41 (H): N 114.012 114.012 117.959 -3.947 RESID 41 (H): HA 4.795 4.795 4.684 0.111 RESID 41 (H): CA 54.904 54.904 55.451 -0.547 RESID 41 (H): CB 30.835 30.835 29.631 1.204 RESID 41 (H): H 8.040 8.040 8.219 -0.179 RESID 42 (G): N 109.068 109.068 110.173 -1.105 RESID 42 (G): CA 44.482 44.482 44.740 -0.258 RESID 42 (G): H 7.966 7.966 8.640 -0.674 RESID 43 (K): N 120.287 120.287 118.447 1.840 RESID 43 (K): HA 4.680 4.680 4.101 0.579 RESID 43 (K): CA 54.392 54.392 56.354 -1.962 RESID 43 (K): CB 33.511 33.511 31.507 2.004 RESID 43 (K): H 8.209 8.209 7.671 0.538 RESID 44 (P): HA 5.013 5.013 4.915 0.098 RESID 44 (P): CA 62.744 62.744 62.939 -0.195 RESID 44 (P): CB 33.747 33.747 32.186 1.561 RESID 45 (Y): N 115.140 115.140 118.741 -3.601 RESID 45 (Y): HA 4.897 4.897 4.788 0.109 RESID 45 (Y): CA 56.387 56.387 55.844 0.543 RESID 45 (Y): CB 40.574 40.574 39.745 0.829 RESID 45 (Y): H 8.176 8.176 8.112 0.064 RESID 46 (F): N 115.001 115.001 118.545 -3.544 RESID 46 (F): HA 5.662 5.662 4.851 0.811 RESID 46 (F): CA 56.395 56.395 56.846 -0.451 RESID 46 (F): CB 43.736 43.736 41.177 2.559 RESID 46 (F): H 8.607 8.607 9.014 -0.407 RESID 47 (L): N 121.747 121.747 124.739 -2.992 RESID 47 (L): HA 5.339 5.339 5.038 0.301 RESID 47 (L): CA 54.116 54.116 54.164 -0.048 RESID 47 (L): CB 44.357 44.357 42.881 1.476 RESID 47 (L): H 9.631 9.631 9.272 0.359 RESID 48 (V): N 122.850 122.850 125.204 -2.354 RESID 48 (V): HA 4.476 4.476 4.199 0.277 RESID 48 (V): CA 61.559 61.559 62.165 -0.606 RESID 48 (V): CB 35.232 35.232 32.752 2.480 RESID 48 (V): H 9.334 9.334 9.354 -0.020 RESID 49 (R): N 129.488 129.488 129.305 0.183 RESID 49 (R): HA 3.045 3.045 3.645 -0.600 RESID 49 (R): CA 56.623 56.623 54.464 2.159 RESID 49 (R): CB 31.326 31.326 29.338 1.988 RESID 49 (R): H 8.451 8.451 8.547 -0.096 RESID 50 (A): N 131.016 131.016 130.406 0.610 RESID 50 (A): HA 4.418 4.418 4.280 0.138 RESID 50 (A): CA 51.502 51.502 51.323 0.179 RESID 50 (A): CB 20.364 20.364 19.891 0.473 RESID 50 (A): H 8.524 8.524 8.053 0.471 RESID 51 (D): N 112.516 112.516 119.298 -6.782 RESID 51 (D): HA 4.413 4.413 4.397 0.016 RESID 51 (D): CA 54.301 54.301 54.659 -0.358 RESID 51 (D): CB 41.710 41.710 41.196 0.514 RESID 51 (D): H 8.597 8.597 8.333 0.264 RESID 52 (G): N 106.147 106.147 111.432 -5.285 RESID 52 (G): CA 45.499 45.499 44.443 1.056 RESID 52 (G): H 8.378 8.378 8.356 0.022 RESID 53 (S): N 115.000 115.000 116.651 -1.651 RESID 53 (S): HA 4.439 4.439 4.418 0.021 RESID 53 (S): CA 60.282 60.282 58.821 1.461 RESID 53 (S): CB 64.175 64.175 63.256 0.919 RESID 53 (S): H 8.677 8.677 8.449 0.228 RESID 54 (D): N 119.220 119.220 121.011 -1.791 RESID 54 (D): HA 4.595 4.595 4.589 0.006 RESID 54 (D): CA 55.689 55.689 54.260 1.429 RESID 54 (D): CB 41.326 41.326 41.124 0.202 RESID 54 (D): H 8.364 8.364 8.003 0.361 RESID 55 (G): N 107.460 107.460 107.597 -0.137 RESID 55 (G): CA 47.210 47.210 44.779 2.430 RESID 55 (G): H 7.801 7.801 8.137 -0.336 RESID 56 (N): N 116.076 116.076 118.509 -2.433 RESID 56 (N): HA 4.997 4.997 5.010 -0.013 RESID 56 (N): CA 53.235 53.235 52.281 0.954 RESID 56 (N): CB 41.540 41.540 39.777 1.763 RESID 56 (N): H 7.919 7.919 7.837 0.082 RESID 57 (F): N 118.405 118.405 124.156 -5.751 RESID 57 (F): HA 5.043 5.043 5.268 -0.225 RESID 57 (F): CA 56.786 56.786 56.670 0.115 RESID 57 (F): CB 44.374 44.374 43.059 1.315 RESID 57 (F): H 9.203 9.203 8.592 0.611 RESID 58 (I): N 118.503 118.503 120.455 -1.952 RESID 58 (I): HA 4.507 4.507 4.577 -0.070 RESID 58 (I): CA 60.493 60.493 58.563 1.930 RESID 58 (I): CB 42.447 42.447 39.932 2.515 RESID 58 (I): H 9.222 9.222 9.226 -0.004 RESID 59 (R): N 126.283 126.283 127.163 -0.880 RESID 59 (R): HA 5.111 5.111 5.348 -0.237 RESID 59 (R): CA 55.839 55.839 56.131 -0.292 RESID 59 (R): CB 32.157 32.157 31.168 0.989 RESID 59 (R): H 9.298 9.298 8.994 0.304 RESID 60 (S): N 119.913 119.913 119.104 0.809 RESID 60 (S): HA 3.887 3.887 4.320 -0.433 RESID 60 (S): CA 62.373 62.373 60.552 1.821 RESID 60 (S): CB 62.777 62.777 63.129 -0.352 RESID 60 (S): H 9.698 9.698 8.710 0.988 RESID 61 (D): N 117.504 117.504 120.297 -2.793 RESID 61 (D): HA 4.764 4.764 4.719 0.045 RESID 61 (D): CA 53.789 53.789 55.859 -2.070 RESID 61 (D): CB 40.082 40.082 41.064 -0.982 RESID 61 (D): H 8.769 8.769 8.763 0.006 RESID 62 (Q): N 118.595 118.595 116.846 1.749 RESID 62 (Q): HA 4.779 4.779 4.807 -0.028 RESID 62 (Q): CA 54.066 54.066 53.800 0.266 RESID 62 (Q): CB 30.309 30.309 29.612 0.697 RESID 62 (Q): H 7.467 7.467 7.481 -0.014 RESID 63 (P): HA 4.662 4.662 4.583 0.079 RESID 63 (P): CB 32.293 32.293 31.881 0.412 RESID 64 (D): N 116.697 116.697 116.930 -0.233 RESID 64 (D): HA 4.662 4.662 4.590 0.072 RESID 64 (D): CA 54.449 54.449 54.318 0.131 RESID 64 (D): CB 41.201 41.201 40.726 0.475 RESID 64 (D): H 8.389 8.389 8.707 -0.318 RESID 65 (K): N 119.781 119.781 119.589 0.192 RESID 65 (K): HA 4.547 4.547 4.515 0.032 RESID 65 (K): CA 55.469 55.469 55.404 0.066 RESID 65 (K): CB 34.796 34.796 35.182 -0.386 RESID 65 (K): H 7.592 7.592 7.525 0.067 RESID 66 (L): N 125.131 125.131 120.266 4.865 RESID 66 (L): HA 4.708 4.708 4.501 0.207 RESID 66 (L): CA 54.496 54.496 54.196 0.300 RESID 66 (L): CB 44.010 44.010 44.334 -0.324 RESID 66 (L): H 8.300 8.300 8.180 0.120 RESID 67 (I): N 124.524 124.524 122.928 1.596 RESID 67 (I): HA 4.447 4.447 4.603 -0.156 RESID 67 (I): CA 57.824 57.824 56.694 1.130 RESID 67 (I): CB 40.744 40.744 38.610 2.134 RESID 67 (I): H 9.427 9.427 8.746 0.681 RESID 68 (P): HA 4.649 4.649 4.433 0.216 RESID 68 (P): CB 32.644 32.644 32.333 0.311 RESID 69 (Q): N 119.126 119.126 119.514 -0.388 RESID 69 (Q): HA 3.730 3.730 3.844 -0.114 RESID 69 (Q): CA 59.447 59.447 59.681 -0.234 RESID 69 (Q): CB 28.819 28.819 28.688 0.131 RESID 69 (Q): H 8.386 8.386 8.387 -0.001 RESID 70 (W): N 112.076 112.076 115.025 -2.949 RESID 70 (W): HA 4.525 4.525 4.604 -0.079 RESID 70 (W): CA 58.197 58.197 57.717 0.480 RESID 70 (W): CB 28.016 28.016 28.378 -0.362 RESID 70 (W): H 6.972 6.972 7.537 -0.565 RESID 71 (E): N 119.388 119.388 119.528 -0.140 RESID 71 (E): HA 4.249 4.249 4.390 -0.141 RESID 71 (E): CA 56.654 56.654 56.600 0.054 RESID 71 (E): CB 30.938 30.938 30.078 0.860 RESID 71 (E): H 7.386 7.386 7.521 -0.135 RESID 72 (I): N 115.759 115.759 116.920 -1.161 RESID 72 (I): HA 3.324 3.324 3.690 -0.366 RESID 72 (I): CA 64.205 64.205 63.863 0.342 RESID 72 (I): CB 38.012 38.012 37.517 0.496 RESID 72 (I): H 6.754 6.754 7.615 -0.861 RESID 73 (F): N 115.942 115.942 117.040 -1.098 RESID 73 (F): HA 4.248 4.248 3.742 0.506 RESID 73 (F): CA 56.514 56.514 56.216 0.298 RESID 73 (F): CB 38.479 38.479 37.499 0.980 RESID 73 (F): H 7.388 7.388 7.405 -0.017 RESID 74 (S): N 114.787 114.787 115.468 -0.681 RESID 74 (S): HA 4.358 4.358 4.228 0.130 RESID 74 (S): CA 58.265 58.265 60.234 -1.970 RESID 74 (S): CB 63.783 63.783 63.533 0.250 RESID 74 (S): H 7.203 7.203 7.453 -0.250 N HA C CA CB H RESID 5 (D): -3.234 -0.055 ----- 1.071 -0.430 -0.047 RESID 6 (A): -3.782 0.070 ----- -2.157 -0.242 -0.329 RESID 7 (P): ----- -0.080 ----- 1.542 -0.245 ----- RESID 8 (S): 1.077 0.162 ----- -0.014 2.147 0.036 RESID 9 (G): -2.867 ----- ----- 0.952 ----- 0.164 RESID 10 (E): -4.465 0.194 ----- 0.520 -0.058 -0.178 RESID 11 (P): ----- 0.112 ----- 0.499 2.525 ----- RESID 12 (D): -2.727 0.056 ----- 0.004 -0.898 0.385 RESID 13 (V): -2.470 0.821 ----- -0.721 1.934 -0.030 RESID 14 (T): -3.117 0.114 ----- -0.763 3.399 -0.449 RESID 15 (I): -3.017 0.852 ----- -0.498 2.336 0.193 RESID 16 (R): -3.084 -0.038 ----- 1.936 0.338 0.538 RESID 17 (Q): 0.563 0.106 ----- -0.210 0.376 -0.168 RESID 18 (E): -0.999 -0.043 ----- 0.375 2.846 -0.224 RESID 19 (G): -2.055 ----- ----- 1.337 ----- 0.488 RESID 20 (D): -1.673 -0.313 ----- 0.183 0.408 0.034 RESID 21 (K): -1.671 -0.403 ----- 0.655 0.336 0.302 RESID 22 (T): -4.038 -0.034 ----- -0.142 1.450 -0.594 RESID 23 (I): -3.211 0.754 ----- -1.560 3.081 -0.044 RESID 24 (Q): -4.520 0.270 ----- -0.480 0.821 0.197 RESID 25 (E): -2.444 -0.108 ----- 0.322 2.063 0.124 RESID 26 (Y): -3.048 0.480 ----- -1.065 1.304 -0.260 RESID 27 (R): -3.834 0.154 ----- -0.527 2.291 -0.232 RESID 28 (V): -5.780 -0.086 ----- -2.023 0.904 0.250 RESID 29 (N): 11.980 -0.508 ----- 0.546 -1.094 1.359 RESID 30 (G): -4.916 ----- ----- 0.855 ----- 0.329 RESID 31 (F): 1.188 0.010 ----- 0.241 0.355 0.419 RESID 32 (L): 1.079 -0.074 ----- 1.546 0.758 0.158 RESID 33 (Y): 3.819 -0.078 ----- 0.421 -1.053 0.002 RESID 34 (A): -0.840 0.152 ----- 0.496 0.577 0.264 RESID 35 (I): -3.786 0.100 ----- -0.265 1.725 0.169 RESID 36 (K): -0.859 -0.629 ----- 0.893 1.702 0.622 RESID 37 (V): 1.104 0.005 ----- 1.103 0.816 0.872 RESID 38 (V): -1.200 -0.039 ----- 0.462 0.609 -0.164 RESID 39 (P): ----- -0.394 ----- 0.156 0.210 ----- RESID 40 (K): 0.643 -0.135 ----- 0.781 0.331 -0.484 RESID 41 (H): -3.947 0.111 ----- -0.547 1.204 -0.179 RESID 42 (G): -1.105 ----- ----- -0.258 ----- -0.674 RESID 43 (K): 1.840 0.579 ----- -1.962 2.004 0.538 RESID 44 (P): ----- 0.098 ----- -0.195 1.561 ----- RESID 45 (Y): -3.601 0.109 ----- 0.543 0.829 0.064 RESID 46 (F): -3.544 0.811 ----- -0.451 2.559 -0.407 RESID 47 (L): -2.992 0.301 ----- -0.048 1.476 0.359 RESID 48 (V): -2.354 0.277 ----- -0.606 2.480 -0.020 RESID 49 (R): 0.183 -0.600 ----- 2.159 1.988 -0.096 RESID 50 (A): 0.610 0.138 ----- 0.179 0.473 0.471 RESID 51 (D): -6.782 0.016 ----- -0.358 0.514 0.264 RESID 52 (G): -5.285 ----- ----- 1.056 ----- 0.022 RESID 53 (S): -1.651 0.021 ----- 1.461 0.919 0.228 RESID 54 (D): -1.791 0.006 ----- 1.429 0.202 0.361 RESID 55 (G): -0.137 ----- ----- 2.430 ----- -0.336 RESID 56 (N): -2.433 -0.013 ----- 0.954 1.763 0.082 RESID 57 (F): -5.751 -0.225 ----- 0.115 1.315 0.611 RESID 58 (I): -1.952 -0.070 ----- 1.930 2.515 -0.004 RESID 59 (R): -0.880 -0.237 ----- -0.292 0.989 0.304 RESID 60 (S): 0.809 -0.433 ----- 1.821 -0.352 0.988 RESID 61 (D): -2.793 0.045 ----- -2.070 -0.982 0.006 RESID 62 (Q): 1.749 -0.028 ----- 0.266 0.697 -0.014 RESID 63 (P): ----- 0.079 ----- ----- 0.412 ----- RESID 64 (D): -0.233 0.072 ----- 0.131 0.475 -0.318 RESID 65 (K): 0.192 0.032 ----- 0.066 -0.386 0.067 RESID 66 (L): 4.865 0.207 ----- 0.300 -0.324 0.120 RESID 67 (I): 1.596 -0.156 ----- 1.130 2.134 0.681 RESID 68 (P): ----- 0.216 ----- ----- 0.311 ----- RESID 69 (Q): -0.388 -0.114 ----- -0.234 0.131 -0.001 RESID 70 (W): -2.949 -0.079 ----- 0.480 -0.362 -0.565 RESID 71 (E): -0.140 -0.141 ----- 0.054 0.860 -0.135 RESID 72 (I): -1.161 -0.366 ----- 0.342 0.496 -0.861 RESID 73 (F): -1.098 0.506 ----- 0.298 0.980 -0.017 RESID 74 (S): -0.681 0.130 ----- -1.970 0.250 -0.250 DATA CS_STAT_INFO N RMS: 3.199 ppm Count: 64 Average Difference: 1.469 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 65 Average Difference: -0.036 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 69 Average Difference: -0.230 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.393 ppm Count: 65 Average Difference: -0.900 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 64 Average Difference: -0.078 +/- 0.398 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.298 -0.008 RESID 2 (A): CA 53.589 53.589 52.738 0.851 RESID 2 (A): CB 19.556 19.556 19.187 0.369 RESID 5 (D): N 116.992 116.992 121.347 -4.355 RESID 5 (D): HA 4.622 4.622 4.739 -0.117 RESID 5 (D): CA 54.508 54.508 53.950 0.558 RESID 5 (D): CB 41.375 41.375 41.183 0.192 RESID 5 (D): H 8.372 8.372 8.414 -0.042 RESID 6 (A): N 124.275 124.275 128.241 -3.966 RESID 6 (A): HA 4.582 4.582 4.596 -0.014 RESID 6 (A): CA 48.068 48.068 50.364 -2.296 RESID 6 (A): CB 18.765 18.765 18.716 0.049 RESID 6 (A): H 7.984 7.984 8.298 -0.314 RESID 7 (P): HA 4.486 4.486 4.397 0.089 RESID 7 (P): CA 63.406 63.406 62.851 0.555 RESID 7 (P): CB 32.491 32.491 32.487 0.004 RESID 8 (S): N 115.947 115.947 117.254 -1.307 RESID 8 (S): HA 4.483 4.483 4.458 0.025 RESID 8 (S): CA 58.635 58.635 59.733 -1.098 RESID 8 (S): CB 64.447 64.447 63.400 1.047 RESID 8 (S): H 8.424 8.424 8.459 -0.035 RESID 9 (G): N 109.902 109.902 112.884 -2.982 RESID 9 (G): CA 45.804 45.804 45.742 0.062 RESID 9 (G): H 8.352 8.352 8.373 -0.021 RESID 10 (E): N 119.364 119.364 118.675 0.689 RESID 10 (E): HA 4.808 4.808 4.048 0.760 RESID 10 (E): CA 53.481 53.481 56.211 -2.730 RESID 10 (E): CB 30.956 30.956 27.656 3.300 RESID 10 (E): H 8.071 8.071 8.082 -0.011 RESID 11 (P): HA 5.012 5.012 5.043 -0.031 RESID 11 (P): CA 63.350 63.350 62.549 0.801 RESID 11 (P): CB 34.176 34.176 32.691 1.484 RESID 12 (D): N 122.007 122.007 122.683 -0.676 RESID 12 (D): HA 5.030 5.030 4.956 0.074 RESID 12 (D): CA 53.249 53.249 52.778 0.471 RESID 12 (D): CB 45.006 45.006 44.307 0.699 RESID 12 (D): H 9.396 9.396 9.068 0.328 RESID 13 (V): N 120.517 120.517 121.986 -1.469 RESID 13 (V): HA 5.090 5.090 4.723 0.367 RESID 13 (V): CA 59.653 59.653 60.037 -0.384 RESID 13 (V): CB 35.347 35.347 34.213 1.134 RESID 13 (V): H 8.402 8.402 8.385 0.017 RESID 14 (T): N 122.388 122.388 125.650 -3.262 RESID 14 (T): HA 4.465 4.465 4.435 0.030 RESID 14 (T): CA 61.591 61.591 62.275 -0.684 RESID 14 (T): CB 71.537 71.537 68.781 2.756 RESID 14 (T): H 8.397 8.397 8.821 -0.424 RESID 15 (I): N 125.929 125.929 128.664 -2.735 RESID 15 (I): HA 4.882 4.882 4.072 0.810 RESID 15 (I): CA 60.655 60.655 61.324 -0.669 RESID 15 (I): CB 40.004 40.004 37.421 2.583 RESID 15 (I): H 8.628 8.628 8.453 0.175 RESID 16 (R): N 125.332 125.332 127.661 -2.329 RESID 16 (R): HA 4.662 4.662 4.702 -0.040 RESID 16 (R): CA 54.731 54.731 52.931 1.800 RESID 16 (R): CB 33.731 33.731 32.996 0.735 RESID 16 (R): H 9.057 9.057 8.665 0.392 RESID 17 (Q): N 121.044 121.044 120.967 0.077 RESID 17 (Q): HA 4.803 4.803 4.763 0.040 RESID 17 (Q): CA 55.241 55.241 55.461 -0.220 RESID 17 (Q): CB 30.461 30.461 30.334 0.127 RESID 17 (Q): H 8.508 8.508 8.477 0.031 RESID 18 (E): N 125.409 125.409 125.005 0.404 RESID 18 (E): HA 4.529 4.529 4.616 -0.087 RESID 18 (E): CA 55.018 55.018 56.262 -1.244 RESID 18 (E): CB 31.654 31.654 31.747 -0.094 RESID 18 (E): H 8.394 8.394 8.506 -0.112 RESID 19 (G): N 114.286 114.286 108.031 6.255 RESID 19 (G): CA 47.887 47.887 45.285 2.602 RESID 19 (G): H 8.804 8.804 7.813 0.991 RESID 20 (D): N 124.137 124.137 118.628 5.509 RESID 20 (D): HA 4.536 4.536 4.305 0.231 RESID 20 (D): CA 54.019 54.019 55.986 -1.967 RESID 20 (D): CB 41.053 41.053 40.819 0.234 RESID 20 (D): H 8.519 8.519 8.663 -0.144 RESID 21 (K): N 116.711 116.711 119.776 -3.065 RESID 21 (K): HA 4.648 4.648 4.528 0.120 RESID 21 (K): CA 55.468 55.468 55.779 -0.311 RESID 21 (K): CB 34.941 34.941 32.970 1.971 RESID 21 (K): H 7.696 7.696 7.200 0.496 RESID 22 (T): N 118.655 118.655 122.616 -3.961 RESID 22 (T): HA 4.541 4.541 4.525 0.016 RESID 22 (T): CA 62.936 62.936 63.528 -0.592 RESID 22 (T): CB 70.275 70.275 69.099 1.176 RESID 22 (T): H 7.994 7.994 8.497 -0.503 RESID 23 (I): N 126.114 126.114 129.155 -3.041 RESID 23 (I): HA 4.699 4.699 4.219 0.480 RESID 23 (I): CA 59.119 59.119 60.154 -1.035 RESID 23 (I): CB 40.729 40.729 37.799 2.930 RESID 23 (I): H 8.957 8.957 9.245 -0.288 RESID 24 (Q): N 123.560 123.560 127.761 -4.201 RESID 24 (Q): HA 5.121 5.121 4.716 0.405 RESID 24 (Q): CA 53.653 53.653 54.092 -0.439 RESID 24 (Q): CB 30.573 30.573 29.486 1.087 RESID 24 (Q): H 8.932 8.932 8.982 -0.050 RESID 25 (E): N 122.651 122.651 125.042 -2.391 RESID 25 (E): HA 4.462 4.462 4.463 -0.001 RESID 25 (E): CA 55.548 55.548 55.330 0.218 RESID 25 (E): CB 32.644 32.644 30.522 2.122 RESID 25 (E): H 8.987 8.987 8.845 0.142 RESID 26 (Y): N 124.044 124.044 126.487 -2.443 RESID 26 (Y): HA 4.756 4.756 4.384 0.372 RESID 26 (Y): CA 58.317 58.317 58.583 -0.265 RESID 26 (Y): CB 38.543 38.543 37.426 1.117 RESID 26 (Y): H 8.930 8.930 9.104 -0.174 RESID 27 (R): N 119.739 119.739 124.689 -4.950 RESID 27 (R): HA 5.657 5.657 5.141 0.516 RESID 27 (R): CA 53.860 53.860 54.902 -1.042 RESID 27 (R): CB 36.310 36.310 32.163 4.146 RESID 27 (R): H 8.496 8.496 8.986 -0.490 RESID 28 (V): N 115.698 115.698 125.502 -9.804 RESID 28 (V): HA 4.526 4.526 4.149 0.377 RESID 28 (V): CA 60.002 60.002 65.603 -5.601 RESID 28 (V): CB 34.889 34.889 32.833 2.056 RESID 28 (V): H 8.716 8.716 8.812 -0.096 RESID 29 (N): N 128.827 128.827 118.843 9.984 RESID 29 (N): HA 4.309 4.309 4.804 -0.495 RESID 29 (N): CA 54.385 54.385 52.947 1.438 RESID 29 (N): CB 38.270 38.270 37.323 0.947 RESID 29 (N): H 9.605 9.605 8.456 1.149 RESID 30 (G): N 103.111 103.111 107.600 -4.489 RESID 30 (G): CA 45.901 45.901 45.850 0.051 RESID 30 (G): H 8.784 8.784 8.585 0.199 RESID 31 (F): N 123.693 123.693 120.075 3.618 RESID 31 (F): HA 4.529 4.529 4.792 -0.263 RESID 31 (F): CA 57.924 57.924 56.134 1.790 RESID 31 (F): CB 40.207 40.207 41.768 -1.561 RESID 31 (F): H 8.191 8.191 7.916 0.275 RESID 32 (L): N 130.348 130.348 128.774 1.574 RESID 32 (L): HA 4.427 4.427 4.483 -0.056 RESID 32 (L): CA 55.517 55.517 54.867 0.650 RESID 32 (L): CB 42.468 42.468 42.462 0.006 RESID 32 (L): H 8.171 8.171 8.492 -0.321 RESID 33 (Y): N 124.923 124.923 120.232 4.691 RESID 33 (Y): HA 4.557 4.557 4.721 -0.164 RESID 33 (Y): CA 56.404 56.404 56.531 -0.127 RESID 33 (Y): CB 39.131 39.131 40.505 -1.374 RESID 33 (Y): H 8.415 8.415 8.894 -0.479 RESID 34 (A): N 120.211 120.211 120.898 -0.687 RESID 34 (A): HA 5.528 5.528 5.235 0.293 RESID 34 (A): CA 52.196 52.196 51.285 0.911 RESID 34 (A): CB 22.633 22.633 22.364 0.269 RESID 34 (A): H 7.399 7.399 7.138 0.261 RESID 35 (I): N 118.197 118.197 121.464 -3.267 RESID 35 (I): HA 5.157 5.157 4.964 0.193 RESID 35 (I): CA 60.000 60.000 60.287 -0.287 RESID 35 (I): CB 43.639 43.639 41.848 1.791 RESID 35 (I): H 9.224 9.224 8.787 0.437 RESID 36 (K): N 127.872 127.872 128.647 -0.775 RESID 36 (K): HA 4.204 4.204 4.695 -0.491 RESID 36 (K): CA 55.245 55.245 54.493 0.752 RESID 36 (K): CB 36.092 36.092 33.948 2.144 RESID 36 (K): H 9.708 9.708 9.051 0.657 RESID 37 (V): N 128.005 128.005 127.990 0.015 RESID 37 (V): HA 4.043 4.043 4.422 -0.379 RESID 37 (V): CA 61.840 61.840 60.883 0.957 RESID 37 (V): CB 32.523 32.523 32.630 -0.107 RESID 37 (V): H 8.551 8.551 8.029 0.522 RESID 38 (V): N 125.034 125.034 125.795 -0.761 RESID 38 (V): HA 4.277 4.277 4.357 -0.080 RESID 38 (V): CA 59.287 59.287 58.350 0.937 RESID 38 (V): CB 32.568 32.568 30.933 1.635 RESID 38 (V): H 8.668 8.668 9.106 -0.438 RESID 39 (P): HA 4.565 4.565 4.708 -0.143 RESID 39 (P): CA 62.202 62.202 62.240 -0.038 RESID 39 (P): CB 32.887 32.887 32.814 0.073 RESID 40 (K): N 121.622 121.622 121.867 -0.245 RESID 40 (K): HA 3.877 3.877 3.974 -0.097 RESID 40 (K): CA 58.950 58.950 57.998 0.952 RESID 40 (K): CB 32.988 32.988 32.122 0.866 RESID 40 (K): H 8.275 8.275 8.607 -0.332 RESID 41 (H): N 114.012 114.012 116.874 -2.862 RESID 41 (H): HA 4.795 4.795 4.652 0.143 RESID 41 (H): CA 54.904 54.904 55.778 -0.874 RESID 41 (H): CB 30.835 30.835 27.974 2.861 RESID 41 (H): H 8.040 8.040 7.758 0.282 RESID 42 (G): N 109.068 109.068 110.072 -1.004 RESID 42 (G): CA 44.482 44.482 45.113 -0.631 RESID 42 (G): H 7.966 7.966 8.395 -0.429 RESID 43 (K): N 120.287 120.287 118.646 1.641 RESID 43 (K): HA 4.680 4.680 4.083 0.597 RESID 43 (K): CA 54.392 54.392 56.346 -1.954 RESID 43 (K): CB 33.511 33.511 31.782 1.730 RESID 43 (K): H 8.209 8.209 7.888 0.321 RESID 44 (P): HA 5.013 5.013 4.904 0.109 RESID 44 (P): CA 62.744 62.744 62.791 -0.047 RESID 44 (P): CB 33.747 33.747 32.083 1.665 RESID 45 (Y): N 115.140 115.140 119.218 -4.078 RESID 45 (Y): HA 4.897 4.897 4.799 0.098 RESID 45 (Y): CA 56.387 56.387 55.662 0.725 RESID 45 (Y): CB 40.574 40.574 40.509 0.065 RESID 45 (Y): H 8.176 8.176 8.515 -0.339 RESID 46 (F): N 115.001 115.001 118.749 -3.748 RESID 46 (F): HA 5.662 5.662 4.937 0.725 RESID 46 (F): CA 56.395 56.395 56.738 -0.343 RESID 46 (F): CB 43.736 43.736 41.172 2.564 RESID 46 (F): H 8.607 8.607 9.398 -0.791 RESID 47 (L): N 121.747 121.747 127.443 -5.696 RESID 47 (L): HA 5.339 5.339 5.143 0.196 RESID 47 (L): CA 54.116 54.116 53.923 0.193 RESID 47 (L): CB 44.357 44.357 43.259 1.098 RESID 47 (L): H 9.631 9.631 9.235 0.396 RESID 48 (V): N 122.850 122.850 128.120 -5.270 RESID 48 (V): HA 4.476 4.476 4.314 0.162 RESID 48 (V): CA 61.559 61.559 61.913 -0.354 RESID 48 (V): CB 35.232 35.232 32.507 2.725 RESID 48 (V): H 9.334 9.334 9.341 -0.007 RESID 49 (R): N 129.488 129.488 129.206 0.282 RESID 49 (R): HA 3.045 3.045 3.751 -0.706 RESID 49 (R): CA 56.623 56.623 55.006 1.617 RESID 49 (R): CB 31.326 31.326 29.825 1.501 RESID 49 (R): H 8.451 8.451 8.089 0.362 RESID 50 (A): N 131.016 131.016 130.301 0.715 RESID 50 (A): HA 4.418 4.418 4.272 0.146 RESID 50 (A): CA 51.502 51.502 51.538 -0.035 RESID 50 (A): CB 20.364 20.364 19.734 0.630 RESID 50 (A): H 8.524 8.524 8.596 -0.072 RESID 51 (D): N 112.516 112.516 118.172 -5.656 RESID 51 (D): HA 4.413 4.413 4.502 -0.089 RESID 51 (D): CA 54.301 54.301 53.770 0.531 RESID 51 (D): CB 41.710 41.710 41.840 -0.130 RESID 51 (D): H 8.597 8.597 8.178 0.419 RESID 52 (G): N 106.147 106.147 107.489 -1.342 RESID 52 (G): CA 45.499 45.499 46.573 -1.074 RESID 52 (G): H 8.378 8.378 8.713 -0.335 RESID 53 (S): N 115.000 115.000 115.658 -0.658 RESID 53 (S): HA 4.439 4.439 4.220 0.219 RESID 53 (S): CA 60.282 60.282 59.958 0.324 RESID 53 (S): CB 64.175 64.175 63.295 0.880 RESID 53 (S): H 8.677 8.677 7.742 0.935 RESID 54 (D): N 119.220 119.220 120.991 -1.771 RESID 54 (D): HA 4.595 4.595 4.554 0.041 RESID 54 (D): CA 55.689 55.689 54.710 0.979 RESID 54 (D): CB 41.326 41.326 41.844 -0.518 RESID 54 (D): H 8.364 8.364 8.331 0.033 RESID 55 (G): N 107.460 107.460 109.459 -1.999 RESID 55 (G): CA 47.210 47.210 45.839 1.371 RESID 55 (G): H 7.801 7.801 8.512 -0.711 RESID 56 (N): N 116.076 116.076 116.659 -0.583 RESID 56 (N): HA 4.997 4.997 4.995 0.002 RESID 56 (N): CA 53.235 53.235 52.756 0.479 RESID 56 (N): CB 41.540 41.540 41.000 0.540 RESID 56 (N): H 7.919 7.919 7.644 0.275 RESID 57 (F): N 118.405 118.405 119.262 -0.857 RESID 57 (F): HA 5.043 5.043 5.055 -0.012 RESID 57 (F): CA 56.786 56.786 56.372 0.414 RESID 57 (F): CB 44.374 44.374 41.851 2.523 RESID 57 (F): H 9.203 9.203 8.168 1.035 RESID 58 (I): N 118.503 118.503 121.188 -2.685 RESID 58 (I): HA 4.507 4.507 4.590 -0.083 RESID 58 (I): CA 60.493 60.493 58.977 1.516 RESID 58 (I): CB 42.447 42.447 39.768 2.679 RESID 58 (I): H 9.222 9.222 9.373 -0.151 RESID 59 (R): N 126.283 126.283 127.720 -1.437 RESID 59 (R): HA 5.111 5.111 5.010 0.101 RESID 59 (R): CA 55.839 55.839 55.382 0.457 RESID 59 (R): CB 32.157 32.157 31.939 0.218 RESID 59 (R): H 9.298 9.298 8.334 0.964 RESID 60 (S): N 119.913 119.913 123.717 -3.804 RESID 60 (S): HA 3.887 3.887 4.237 -0.350 RESID 60 (S): CA 62.373 62.373 61.386 0.987 RESID 60 (S): CB 62.777 62.777 63.308 -0.531 RESID 60 (S): H 9.698 9.698 9.431 0.267 RESID 61 (D): N 117.504 117.504 120.383 -2.879 RESID 61 (D): HA 4.764 4.764 4.497 0.267 RESID 61 (D): CA 53.789 53.789 56.136 -2.347 RESID 61 (D): CB 40.082 40.082 41.020 -0.938 RESID 61 (D): H 8.769 8.769 8.653 0.116 RESID 62 (Q): N 118.595 118.595 116.036 2.559 RESID 62 (Q): HA 4.779 4.779 4.847 -0.068 RESID 62 (Q): CA 54.066 54.066 53.865 0.201 RESID 62 (Q): CB 30.309 30.309 30.429 -0.120 RESID 62 (Q): H 7.467 7.467 7.592 -0.125 RESID 63 (P): HA 4.662 4.662 4.342 0.320 RESID 63 (P): CB 32.293 32.293 31.913 0.380 RESID 64 (D): N 116.697 116.697 117.424 -0.727 RESID 64 (D): HA 4.662 4.662 4.544 0.118 RESID 64 (D): CA 54.449 54.449 55.015 -0.566 RESID 64 (D): CB 41.201 41.201 40.840 0.361 RESID 64 (D): H 8.389 8.389 8.354 0.035 RESID 65 (K): N 119.781 119.781 121.531 -1.750 RESID 65 (K): HA 4.547 4.547 4.445 0.102 RESID 65 (K): CA 55.469 55.469 55.537 -0.068 RESID 65 (K): CB 34.796 34.796 32.834 1.962 RESID 65 (K): H 7.592 7.592 7.579 0.013 RESID 66 (L): N 125.131 125.131 126.786 -1.655 RESID 66 (L): HA 4.708 4.708 4.492 0.216 RESID 66 (L): CA 54.496 54.496 54.389 0.107 RESID 66 (L): CB 44.010 44.010 42.796 1.214 RESID 66 (L): H 8.300 8.300 8.427 -0.127 RESID 67 (I): N 124.524 124.524 124.878 -0.354 RESID 67 (I): HA 4.447 4.447 4.398 0.049 RESID 67 (I): CA 57.824 57.824 57.286 0.538 RESID 67 (I): CB 40.744 40.744 37.668 3.076 RESID 67 (I): H 9.427 9.427 8.941 0.486 RESID 68 (P): HA 4.649 4.649 4.315 0.334 RESID 68 (P): CB 32.644 32.644 32.264 0.380 RESID 69 (Q): N 119.126 119.126 117.289 1.837 RESID 69 (Q): HA 3.730 3.730 4.072 -0.342 RESID 69 (Q): CA 59.447 59.447 57.703 1.744 RESID 69 (Q): CB 28.819 28.819 28.700 0.119 RESID 69 (Q): H 8.386 8.386 8.235 0.151 RESID 70 (W): N 112.076 112.076 114.749 -2.673 RESID 70 (W): HA 4.525 4.525 4.563 -0.038 RESID 70 (W): CA 58.197 58.197 57.057 1.140 RESID 70 (W): CB 28.016 28.016 29.092 -1.076 RESID 70 (W): H 6.972 6.972 7.087 -0.115 RESID 71 (E): N 119.388 119.388 119.918 -0.530 RESID 71 (E): HA 4.249 4.249 3.974 0.275 RESID 71 (E): CA 56.654 56.654 57.434 -0.780 RESID 71 (E): CB 30.938 30.938 29.824 1.114 RESID 71 (E): H 7.386 7.386 6.935 0.451 RESID 72 (I): N 115.759 115.759 116.691 -0.932 RESID 72 (I): HA 3.324 3.324 3.522 -0.198 RESID 72 (I): CA 64.205 64.205 64.311 -0.105 RESID 72 (I): CB 38.012 38.012 37.459 0.553 RESID 72 (I): H 6.754 6.754 7.011 -0.257 RESID 73 (F): N 115.942 115.942 112.961 2.981 RESID 73 (F): HA 4.248 4.248 3.976 0.272 RESID 73 (F): CA 56.514 56.514 54.439 2.075 RESID 73 (F): CB 38.479 38.479 38.008 0.471 RESID 73 (F): H 7.388 7.388 6.790 0.598 RESID 74 (S): N 114.787 114.787 116.757 -1.970 RESID 74 (S): HA 4.358 4.358 4.002 0.356 RESID 74 (S): CA 58.265 58.265 61.004 -2.739 RESID 74 (S): CB 63.783 63.783 63.614 0.169 RESID 74 (S): H 7.203 7.203 7.555 -0.352 N HA C CA CB H RESID 5 (D): -4.355 -0.117 ----- 0.558 0.192 -0.042 RESID 6 (A): -3.966 -0.014 ----- -2.296 0.049 -0.314 RESID 7 (P): ----- 0.089 ----- 0.555 0.004 ----- RESID 8 (S): -1.307 0.025 ----- -1.098 1.047 -0.035 RESID 9 (G): -2.982 ----- ----- 0.062 ----- -0.021 RESID 10 (E): 0.689 0.760 ----- -2.730 3.300 -0.011 RESID 11 (P): ----- -0.031 ----- 0.801 1.484 ----- RESID 12 (D): -0.676 0.074 ----- 0.471 0.699 0.328 RESID 13 (V): -1.469 0.367 ----- -0.384 1.134 0.017 RESID 14 (T): -3.262 0.030 ----- -0.684 2.756 -0.424 RESID 15 (I): -2.735 0.810 ----- -0.669 2.583 0.175 RESID 16 (R): -2.329 -0.040 ----- 1.800 0.735 0.392 RESID 17 (Q): 0.077 0.040 ----- -0.220 0.127 0.031 RESID 18 (E): 0.404 -0.087 ----- -1.244 -0.094 -0.112 RESID 19 (G): 6.255 ----- ----- 2.602 ----- 0.991 RESID 20 (D): 5.509 0.231 ----- -1.967 0.234 -0.144 RESID 21 (K): -3.065 0.120 ----- -0.311 1.971 0.496 RESID 22 (T): -3.961 0.016 ----- -0.592 1.176 -0.503 RESID 23 (I): -3.041 0.480 ----- -1.035 2.930 -0.288 RESID 24 (Q): -4.201 0.405 ----- -0.439 1.087 -0.050 RESID 25 (E): -2.391 -0.001 ----- 0.218 2.122 0.142 RESID 26 (Y): -2.443 0.372 ----- -0.265 1.117 -0.174 RESID 27 (R): -4.950 0.516 ----- -1.042 4.146 -0.490 RESID 28 (V): -9.804 0.377 ----- -5.601 2.056 -0.096 RESID 29 (N): 9.984 -0.495 ----- 1.438 0.947 1.149 RESID 30 (G): -4.489 ----- ----- 0.051 ----- 0.199 RESID 31 (F): 3.618 -0.263 ----- 1.790 -1.561 0.275 RESID 32 (L): 1.574 -0.056 ----- 0.650 0.006 -0.321 RESID 33 (Y): 4.691 -0.164 ----- -0.127 -1.374 -0.479 RESID 34 (A): -0.687 0.293 ----- 0.911 0.269 0.261 RESID 35 (I): -3.267 0.193 ----- -0.287 1.791 0.437 RESID 36 (K): -0.775 -0.491 ----- 0.752 2.144 0.657 RESID 37 (V): 0.015 -0.379 ----- 0.957 -0.107 0.522 RESID 38 (V): -0.761 -0.080 ----- 0.937 1.635 -0.438 RESID 39 (P): ----- -0.143 ----- -0.038 0.073 ----- RESID 40 (K): -0.245 -0.097 ----- 0.952 0.866 -0.332 RESID 41 (H): -2.862 0.143 ----- -0.874 2.861 0.282 RESID 42 (G): -1.004 ----- ----- -0.631 ----- -0.429 RESID 43 (K): 1.641 0.597 ----- -1.954 1.730 0.321 RESID 44 (P): ----- 0.109 ----- -0.047 1.665 ----- RESID 45 (Y): -4.078 0.098 ----- 0.725 0.065 -0.339 RESID 46 (F): -3.748 0.725 ----- -0.343 2.564 -0.791 RESID 47 (L): -5.696 0.196 ----- 0.193 1.098 0.396 RESID 48 (V): -5.270 0.162 ----- -0.354 2.725 -0.007 RESID 49 (R): 0.282 -0.706 ----- 1.617 1.501 0.362 RESID 50 (A): 0.715 0.146 ----- -0.035 0.630 -0.072 RESID 51 (D): -5.656 -0.089 ----- 0.531 -0.130 0.419 RESID 52 (G): -1.342 ----- ----- -1.074 ----- -0.335 RESID 53 (S): -0.658 0.219 ----- 0.324 0.880 0.935 RESID 54 (D): -1.771 0.041 ----- 0.979 -0.518 0.033 RESID 55 (G): -1.999 ----- ----- 1.371 ----- -0.711 RESID 56 (N): -0.583 0.002 ----- 0.479 0.540 0.275 RESID 57 (F): -0.857 -0.012 ----- 0.414 2.523 1.035 RESID 58 (I): -2.685 -0.083 ----- 1.516 2.679 -0.151 RESID 59 (R): -1.437 0.101 ----- 0.457 0.218 0.964 RESID 60 (S): -3.804 -0.350 ----- 0.987 -0.531 0.267 RESID 61 (D): -2.879 0.267 ----- -2.347 -0.938 0.116 RESID 62 (Q): 2.559 -0.068 ----- 0.201 -0.120 -0.125 RESID 63 (P): ----- 0.320 ----- ----- 0.380 ----- RESID 64 (D): -0.727 0.118 ----- -0.566 0.361 0.035 RESID 65 (K): -1.750 0.102 ----- -0.068 1.962 0.013 RESID 66 (L): -1.655 0.216 ----- 0.107 1.214 -0.127 RESID 67 (I): -0.354 0.049 ----- 0.538 3.076 0.486 RESID 68 (P): ----- 0.334 ----- ----- 0.380 ----- RESID 69 (Q): 1.837 -0.342 ----- 1.744 0.119 0.151 RESID 70 (W): -2.673 -0.038 ----- 1.140 -1.076 -0.115 RESID 71 (E): -0.530 0.275 ----- -0.780 1.114 0.451 RESID 72 (I): -0.932 -0.198 ----- -0.105 0.553 -0.257 RESID 73 (F): 2.981 0.272 ----- 2.075 0.471 0.598 RESID 74 (S): -1.970 0.356 ----- -2.739 0.169 -0.352 DATA CS_STAT_INFO N RMS: 3.333 ppm Count: 64 Average Difference: 1.270 +/- 3.106 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 65 Average Difference: -0.088 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 69 Average Difference: 0.017 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.549 ppm Count: 65 Average Difference: -0.986 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 64 Average Difference: -0.080 +/- 0.425 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.710 -0.420 RESID 2 (A): CA 53.589 53.589 51.605 1.984 RESID 2 (A): CB 19.556 19.556 18.805 0.751 RESID 5 (D): N 116.992 116.992 121.256 -4.264 RESID 5 (D): HA 4.622 4.622 4.683 -0.061 RESID 5 (D): CA 54.508 54.508 53.670 0.838 RESID 5 (D): CB 41.375 41.375 41.720 -0.345 RESID 5 (D): H 8.372 8.372 8.365 0.007 RESID 6 (A): N 124.275 124.275 128.479 -4.204 RESID 6 (A): HA 4.582 4.582 4.501 0.081 RESID 6 (A): CA 48.068 48.068 50.440 -2.372 RESID 6 (A): CB 18.765 18.765 18.471 0.294 RESID 6 (A): H 7.984 7.984 8.287 -0.303 RESID 7 (P): HA 4.486 4.486 4.482 0.004 RESID 7 (P): CA 63.406 63.406 62.168 1.238 RESID 7 (P): CB 32.491 32.491 32.405 0.086 RESID 8 (S): N 115.947 115.947 114.142 1.805 RESID 8 (S): HA 4.483 4.483 4.224 0.259 RESID 8 (S): CA 58.635 58.635 59.920 -1.285 RESID 8 (S): CB 64.447 64.447 63.308 1.139 RESID 8 (S): H 8.424 8.424 8.261 0.163 RESID 9 (G): N 109.902 109.902 108.860 1.042 RESID 9 (G): CA 45.804 45.804 45.471 0.333 RESID 9 (G): H 8.352 8.352 8.634 -0.282 RESID 10 (E): N 119.364 119.364 119.490 -0.126 RESID 10 (E): HA 4.808 4.808 4.049 0.759 RESID 10 (E): CA 53.481 53.481 56.070 -2.589 RESID 10 (E): CB 30.956 30.956 28.585 2.371 RESID 10 (E): H 8.071 8.071 7.946 0.125 RESID 11 (P): HA 5.012 5.012 4.788 0.224 RESID 11 (P): CA 63.350 63.350 62.695 0.655 RESID 11 (P): CB 34.176 34.176 31.687 2.489 RESID 12 (D): N 122.007 122.007 124.347 -2.340 RESID 12 (D): HA 5.030 5.030 4.850 0.180 RESID 12 (D): CA 53.249 53.249 52.666 0.583 RESID 12 (D): CB 45.006 45.006 43.769 1.237 RESID 12 (D): H 9.396 9.396 8.188 1.208 RESID 13 (V): N 120.517 120.517 122.308 -1.791 RESID 13 (V): HA 5.090 5.090 4.127 0.963 RESID 13 (V): CA 59.653 59.653 60.861 -1.208 RESID 13 (V): CB 35.347 35.347 32.365 2.982 RESID 13 (V): H 8.402 8.402 8.450 -0.048 RESID 14 (T): N 122.388 122.388 126.075 -3.687 RESID 14 (T): HA 4.465 4.465 4.377 0.088 RESID 14 (T): CA 61.591 61.591 62.660 -1.069 RESID 14 (T): CB 71.537 71.537 68.718 2.819 RESID 14 (T): H 8.397 8.397 8.818 -0.421 RESID 15 (I): N 125.929 125.929 129.041 -3.112 RESID 15 (I): HA 4.882 4.882 4.021 0.861 RESID 15 (I): CA 60.655 60.655 61.514 -0.859 RESID 15 (I): CB 40.004 40.004 37.484 2.520 RESID 15 (I): H 8.628 8.628 8.532 0.096 RESID 16 (R): N 125.332 125.332 128.883 -3.551 RESID 16 (R): HA 4.662 4.662 4.759 -0.097 RESID 16 (R): CA 54.731 54.731 53.765 0.966 RESID 16 (R): CB 33.731 33.731 32.984 0.746 RESID 16 (R): H 9.057 9.057 8.494 0.563 RESID 17 (Q): N 121.044 121.044 118.378 2.666 RESID 17 (Q): HA 4.803 4.803 4.609 0.194 RESID 17 (Q): CA 55.241 55.241 55.310 -0.069 RESID 17 (Q): CB 30.461 30.461 31.196 -0.735 RESID 17 (Q): H 8.508 8.508 8.537 -0.029 RESID 18 (E): N 125.409 125.409 125.329 0.080 RESID 18 (E): HA 4.529 4.529 4.394 0.135 RESID 18 (E): CA 55.018 55.018 54.783 0.235 RESID 18 (E): CB 31.654 31.654 28.376 3.278 RESID 18 (E): H 8.394 8.394 8.519 -0.125 RESID 19 (G): N 114.286 114.286 116.441 -2.155 RESID 19 (G): CA 47.887 47.887 46.775 1.112 RESID 19 (G): H 8.804 8.804 8.327 0.477 RESID 20 (D): N 124.137 124.137 125.395 -1.258 RESID 20 (D): HA 4.536 4.536 4.548 -0.012 RESID 20 (D): CA 54.019 54.019 54.852 -0.833 RESID 20 (D): CB 41.053 41.053 41.921 -0.868 RESID 20 (D): H 8.519 8.519 8.358 0.161 RESID 21 (K): N 116.711 116.711 120.024 -3.313 RESID 21 (K): HA 4.648 4.648 4.770 -0.122 RESID 21 (K): CA 55.468 55.468 54.949 0.519 RESID 21 (K): CB 34.941 34.941 32.869 2.072 RESID 21 (K): H 7.696 7.696 7.375 0.321 RESID 22 (T): N 118.655 118.655 122.437 -3.782 RESID 22 (T): HA 4.541 4.541 4.518 0.023 RESID 22 (T): CA 62.936 62.936 62.761 0.175 RESID 22 (T): CB 70.275 70.275 68.149 2.126 RESID 22 (T): H 7.994 7.994 8.495 -0.501 RESID 23 (I): N 126.114 126.114 128.881 -2.767 RESID 23 (I): HA 4.699 4.699 3.853 0.846 RESID 23 (I): CA 59.119 59.119 61.047 -1.928 RESID 23 (I): CB 40.729 40.729 36.991 3.738 RESID 23 (I): H 8.957 8.957 8.083 0.874 RESID 24 (Q): N 123.560 123.560 128.429 -4.869 RESID 24 (Q): HA 5.121 5.121 4.594 0.527 RESID 24 (Q): CA 53.653 53.653 54.623 -0.970 RESID 24 (Q): CB 30.573 30.573 28.863 1.710 RESID 24 (Q): H 8.932 8.932 8.697 0.235 RESID 25 (E): N 122.651 122.651 125.010 -2.359 RESID 25 (E): HA 4.462 4.462 4.469 -0.007 RESID 25 (E): CA 55.548 55.548 55.473 0.075 RESID 25 (E): CB 32.644 32.644 30.013 2.631 RESID 25 (E): H 8.987 8.987 8.772 0.215 RESID 26 (Y): N 124.044 124.044 126.945 -2.901 RESID 26 (Y): HA 4.756 4.756 4.268 0.488 RESID 26 (Y): CA 58.317 58.317 58.533 -0.216 RESID 26 (Y): CB 38.543 38.543 37.074 1.469 RESID 26 (Y): H 8.930 8.930 9.150 -0.220 RESID 27 (R): N 119.739 119.739 124.455 -4.716 RESID 27 (R): HA 5.657 5.657 5.090 0.567 RESID 27 (R): CA 53.860 53.860 54.617 -0.757 RESID 27 (R): CB 36.310 36.310 32.940 3.370 RESID 27 (R): H 8.496 8.496 8.160 0.336 RESID 28 (V): N 115.698 115.698 123.967 -8.269 RESID 28 (V): HA 4.526 4.526 4.139 0.387 RESID 28 (V): CA 60.002 60.002 65.112 -5.110 RESID 28 (V): CB 34.889 34.889 32.939 1.950 RESID 28 (V): H 8.716 8.716 8.282 0.434 RESID 29 (N): N 128.827 128.827 118.455 10.372 RESID 29 (N): HA 4.309 4.309 4.812 -0.503 RESID 29 (N): CA 54.385 54.385 53.398 0.987 RESID 29 (N): CB 38.270 38.270 38.324 -0.054 RESID 29 (N): H 9.605 9.605 8.443 1.162 RESID 30 (G): N 103.111 103.111 108.619 -5.508 RESID 30 (G): CA 45.901 45.901 45.284 0.617 RESID 30 (G): H 8.784 8.784 8.643 0.141 RESID 31 (F): N 123.693 123.693 121.117 2.576 RESID 31 (F): HA 4.529 4.529 4.842 -0.313 RESID 31 (F): CA 57.924 57.924 56.488 1.436 RESID 31 (F): CB 40.207 40.207 41.363 -1.156 RESID 31 (F): H 8.191 8.191 7.676 0.515 RESID 32 (L): N 130.348 130.348 130.107 0.241 RESID 32 (L): HA 4.427 4.427 4.247 0.180 RESID 32 (L): CA 55.517 55.517 54.765 0.752 RESID 32 (L): CB 42.468 42.468 41.479 0.989 RESID 32 (L): H 8.171 8.171 8.453 -0.282 RESID 33 (Y): N 124.923 124.923 120.423 4.500 RESID 33 (Y): HA 4.557 4.557 4.642 -0.085 RESID 33 (Y): CA 56.404 56.404 56.179 0.224 RESID 33 (Y): CB 39.131 39.131 40.127 -0.996 RESID 33 (Y): H 8.415 8.415 8.499 -0.084 RESID 34 (A): N 120.211 120.211 121.010 -0.799 RESID 34 (A): HA 5.528 5.528 5.347 0.181 RESID 34 (A): CA 52.196 52.196 51.320 0.876 RESID 34 (A): CB 22.633 22.633 22.247 0.386 RESID 34 (A): H 7.399 7.399 7.232 0.167 RESID 35 (I): N 118.197 118.197 122.644 -4.447 RESID 35 (I): HA 5.157 5.157 5.011 0.146 RESID 35 (I): CA 60.000 60.000 60.354 -0.354 RESID 35 (I): CB 43.639 43.639 41.408 2.231 RESID 35 (I): H 9.224 9.224 8.950 0.274 RESID 36 (K): N 127.872 127.872 129.735 -1.863 RESID 36 (K): HA 4.204 4.204 5.152 -0.948 RESID 36 (K): CA 55.245 55.245 54.671 0.574 RESID 36 (K): CB 36.092 36.092 33.875 2.217 RESID 36 (K): H 9.708 9.708 8.986 0.722 RESID 37 (V): N 128.005 128.005 127.959 0.046 RESID 37 (V): HA 4.043 4.043 4.156 -0.113 RESID 37 (V): CA 61.840 61.840 60.282 1.558 RESID 37 (V): CB 32.523 32.523 34.472 -1.949 RESID 37 (V): H 8.551 8.551 7.976 0.575 RESID 38 (V): N 125.034 125.034 129.239 -4.205 RESID 38 (V): HA 4.277 4.277 4.334 -0.057 RESID 38 (V): CA 59.287 59.287 57.817 1.470 RESID 38 (V): CB 32.568 32.568 31.138 1.430 RESID 38 (V): H 8.668 8.668 8.493 0.175 RESID 39 (P): HA 4.565 4.565 4.778 -0.213 RESID 39 (P): CA 62.202 62.202 61.898 0.304 RESID 39 (P): CB 32.887 32.887 32.534 0.353 RESID 40 (K): N 121.622 121.622 121.486 0.136 RESID 40 (K): HA 3.877 3.877 4.063 -0.186 RESID 40 (K): CA 58.950 58.950 57.440 1.510 RESID 40 (K): CB 32.988 32.988 32.409 0.579 RESID 40 (K): H 8.275 8.275 8.941 -0.666 RESID 41 (H): N 114.012 114.012 114.984 -0.972 RESID 41 (H): HA 4.795 4.795 4.798 -0.003 RESID 41 (H): CA 54.904 54.904 55.800 -0.896 RESID 41 (H): CB 30.835 30.835 29.675 1.160 RESID 41 (H): H 8.040 8.040 7.873 0.167 RESID 42 (G): N 109.068 109.068 108.789 0.279 RESID 42 (G): CA 44.482 44.482 45.460 -0.978 RESID 42 (G): H 7.966 7.966 7.520 0.446 RESID 43 (K): N 120.287 120.287 120.635 -0.348 RESID 43 (K): HA 4.680 4.680 4.760 -0.080 RESID 43 (K): CA 54.392 54.392 53.682 0.710 RESID 43 (K): CB 33.511 33.511 33.912 -0.401 RESID 43 (K): H 8.209 8.209 8.272 -0.063 RESID 44 (P): HA 5.013 5.013 4.859 0.154 RESID 44 (P): CA 62.744 62.744 62.837 -0.093 RESID 44 (P): CB 33.747 33.747 31.761 1.986 RESID 45 (Y): N 115.140 115.140 118.933 -3.793 RESID 45 (Y): HA 4.897 4.897 4.866 0.031 RESID 45 (Y): CA 56.387 56.387 54.858 1.529 RESID 45 (Y): CB 40.574 40.574 40.480 0.094 RESID 45 (Y): H 8.176 8.176 7.745 0.431 RESID 46 (F): N 115.001 115.001 119.469 -4.468 RESID 46 (F): HA 5.662 5.662 5.051 0.611 RESID 46 (F): CA 56.395 56.395 57.323 -0.928 RESID 46 (F): CB 43.736 43.736 40.552 3.184 RESID 46 (F): H 8.607 8.607 9.580 -0.973 RESID 47 (L): N 121.747 121.747 127.602 -5.855 RESID 47 (L): HA 5.339 5.339 4.965 0.374 RESID 47 (L): CA 54.116 54.116 53.941 0.175 RESID 47 (L): CB 44.357 44.357 43.369 0.988 RESID 47 (L): H 9.631 9.631 9.506 0.125 RESID 48 (V): N 122.850 122.850 128.429 -5.579 RESID 48 (V): HA 4.476 4.476 4.572 -0.096 RESID 48 (V): CA 61.559 61.559 61.721 -0.162 RESID 48 (V): CB 35.232 35.232 33.245 1.987 RESID 48 (V): H 9.334 9.334 9.469 -0.135 RESID 49 (R): N 129.488 129.488 128.562 0.926 RESID 49 (R): HA 3.045 3.045 3.540 -0.495 RESID 49 (R): CA 56.623 56.623 54.974 1.649 RESID 49 (R): CB 31.326 31.326 30.135 1.191 RESID 49 (R): H 8.451 8.451 8.635 -0.184 RESID 50 (A): N 131.016 131.016 130.393 0.623 RESID 50 (A): HA 4.418 4.418 4.384 0.034 RESID 50 (A): CA 51.502 51.502 51.282 0.220 RESID 50 (A): CB 20.364 20.364 20.104 0.261 RESID 50 (A): H 8.524 8.524 7.595 0.929 RESID 51 (D): N 112.516 112.516 119.703 -7.187 RESID 51 (D): HA 4.413 4.413 4.431 -0.018 RESID 51 (D): CA 54.301 54.301 54.642 -0.342 RESID 51 (D): CB 41.710 41.710 40.695 1.015 RESID 51 (D): H 8.597 8.597 8.346 0.251 RESID 52 (G): N 106.147 106.147 109.216 -3.069 RESID 52 (G): CA 45.499 45.499 44.418 1.081 RESID 52 (G): H 8.378 8.378 8.091 0.287 RESID 53 (S): N 115.000 115.000 115.765 -0.765 RESID 53 (S): HA 4.439 4.439 4.416 0.023 RESID 53 (S): CA 60.282 60.282 58.510 1.772 RESID 53 (S): CB 64.175 64.175 62.983 1.192 RESID 53 (S): H 8.677 8.677 8.650 0.027 RESID 54 (D): N 119.220 119.220 121.155 -1.935 RESID 54 (D): HA 4.595 4.595 4.419 0.176 RESID 54 (D): CA 55.689 55.689 55.391 0.298 RESID 54 (D): CB 41.326 41.326 41.266 0.060 RESID 54 (D): H 8.364 8.364 8.029 0.335 RESID 55 (G): N 107.460 107.460 106.400 1.060 RESID 55 (G): CA 47.210 47.210 44.947 2.263 RESID 55 (G): H 7.801 7.801 8.660 -0.859 RESID 56 (N): N 116.076 116.076 116.626 -0.550 RESID 56 (N): HA 4.997 4.997 5.155 -0.158 RESID 56 (N): CA 53.235 53.235 51.738 1.497 RESID 56 (N): CB 41.540 41.540 40.929 0.611 RESID 56 (N): H 7.919 7.919 7.582 0.337 RESID 57 (F): N 118.405 118.405 117.582 0.823 RESID 57 (F): HA 5.043 5.043 5.114 -0.071 RESID 57 (F): CA 56.786 56.786 56.487 0.299 RESID 57 (F): CB 44.374 44.374 43.873 0.501 RESID 57 (F): H 9.203 9.203 8.326 0.877 RESID 58 (I): N 118.503 118.503 119.957 -1.454 RESID 58 (I): HA 4.507 4.507 4.641 -0.134 RESID 58 (I): CA 60.493 60.493 58.815 1.679 RESID 58 (I): CB 42.447 42.447 40.060 2.387 RESID 58 (I): H 9.222 9.222 9.290 -0.068 RESID 59 (R): N 126.283 126.283 127.627 -1.344 RESID 59 (R): HA 5.111 5.111 5.219 -0.108 RESID 59 (R): CA 55.839 55.839 54.812 1.027 RESID 59 (R): CB 32.157 32.157 32.588 -0.431 RESID 59 (R): H 9.298 9.298 8.048 1.250 RESID 60 (S): N 119.913 119.913 122.306 -2.393 RESID 60 (S): HA 3.887 3.887 4.210 -0.323 RESID 60 (S): CA 62.373 62.373 61.410 0.963 RESID 60 (S): CB 62.777 62.777 63.371 -0.594 RESID 60 (S): H 9.698 9.698 9.201 0.497 RESID 61 (D): N 117.504 117.504 120.387 -2.883 RESID 61 (D): HA 4.764 4.764 4.535 0.229 RESID 61 (D): CA 53.789 53.789 56.221 -2.432 RESID 61 (D): CB 40.082 40.082 41.169 -1.087 RESID 61 (D): H 8.769 8.769 8.647 0.122 RESID 62 (Q): N 118.595 118.595 115.741 2.854 RESID 62 (Q): HA 4.779 4.779 4.792 -0.013 RESID 62 (Q): CA 54.066 54.066 52.929 1.137 RESID 62 (Q): CB 30.309 30.309 28.401 1.908 RESID 62 (Q): H 7.467 7.467 7.984 -0.517 RESID 63 (P): HA 4.662 4.662 4.618 0.044 RESID 63 (P): CB 32.293 32.293 32.013 0.280 RESID 64 (D): N 116.697 116.697 117.610 -0.913 RESID 64 (D): HA 4.662 4.662 4.750 -0.088 RESID 64 (D): CA 54.449 54.449 54.299 0.150 RESID 64 (D): CB 41.201 41.201 41.109 0.092 RESID 64 (D): H 8.389 8.389 8.570 -0.181 RESID 65 (K): N 119.781 119.781 120.808 -1.027 RESID 65 (K): HA 4.547 4.547 4.488 0.059 RESID 65 (K): CA 55.469 55.469 55.330 0.139 RESID 65 (K): CB 34.796 34.796 34.457 0.339 RESID 65 (K): H 7.592 7.592 7.325 0.267 RESID 66 (L): N 125.131 125.131 125.619 -0.488 RESID 66 (L): HA 4.708 4.708 4.472 0.236 RESID 66 (L): CA 54.496 54.496 54.316 0.180 RESID 66 (L): CB 44.010 44.010 42.326 1.684 RESID 66 (L): H 8.300 8.300 8.442 -0.142 RESID 67 (I): N 124.524 124.524 125.579 -1.055 RESID 67 (I): HA 4.447 4.447 4.244 0.203 RESID 67 (I): CA 57.824 57.824 57.880 -0.056 RESID 67 (I): CB 40.744 40.744 37.076 3.668 RESID 67 (I): H 9.427 9.427 8.966 0.461 RESID 68 (P): HA 4.649 4.649 4.401 0.248 RESID 68 (P): CB 32.644 32.644 32.262 0.382 RESID 69 (Q): N 119.126 119.126 118.758 0.368 RESID 69 (Q): HA 3.730 3.730 3.955 -0.225 RESID 69 (Q): CA 59.447 59.447 59.506 -0.059 RESID 69 (Q): CB 28.819 28.819 28.712 0.107 RESID 69 (Q): H 8.386 8.386 8.458 -0.072 RESID 70 (W): N 112.076 112.076 115.564 -3.488 RESID 70 (W): HA 4.525 4.525 4.553 -0.028 RESID 70 (W): CA 58.197 58.197 58.438 -0.241 RESID 70 (W): CB 28.016 28.016 28.386 -0.370 RESID 70 (W): H 6.972 6.972 7.972 -1.000 RESID 71 (E): N 119.388 119.388 118.952 0.436 RESID 71 (E): HA 4.249 4.249 4.187 0.062 RESID 71 (E): CA 56.654 56.654 57.627 -0.973 RESID 71 (E): CB 30.938 30.938 30.258 0.680 RESID 71 (E): H 7.386 7.386 6.939 0.447 RESID 72 (I): N 115.759 115.759 116.201 -0.442 RESID 72 (I): HA 3.324 3.324 3.559 -0.235 RESID 72 (I): CA 64.205 64.205 63.758 0.447 RESID 72 (I): CB 38.012 38.012 37.528 0.484 RESID 72 (I): H 6.754 6.754 7.393 -0.639 RESID 73 (F): N 115.942 115.942 117.561 -1.619 RESID 73 (F): HA 4.248 4.248 4.378 -0.130 RESID 73 (F): CA 56.514 56.514 55.938 0.576 RESID 73 (F): CB 38.479 38.479 37.829 0.650 RESID 73 (F): H 7.388 7.388 7.539 -0.151 RESID 74 (S): N 114.787 114.787 117.590 -2.803 RESID 74 (S): HA 4.358 4.358 4.563 -0.205 RESID 74 (S): CA 58.265 58.265 57.911 0.354 RESID 74 (S): CB 63.783 63.783 62.492 1.291 RESID 74 (S): H 7.203 7.203 7.400 -0.197 N HA C CA CB H RESID 5 (D): -4.264 -0.061 ----- 0.838 -0.345 0.007 RESID 6 (A): -4.204 0.081 ----- -2.372 0.294 -0.303 RESID 7 (P): ----- 0.004 ----- 1.238 0.086 ----- RESID 8 (S): 1.805 0.259 ----- -1.285 1.139 0.163 RESID 9 (G): 1.042 ----- ----- 0.333 ----- -0.282 RESID 10 (E): -0.126 0.759 ----- -2.589 2.371 0.125 RESID 11 (P): ----- 0.224 ----- 0.655 2.489 ----- RESID 12 (D): -2.340 0.180 ----- 0.583 1.237 1.208 RESID 13 (V): -1.791 0.963 ----- -1.208 2.982 -0.048 RESID 14 (T): -3.687 0.088 ----- -1.069 2.819 -0.421 RESID 15 (I): -3.112 0.861 ----- -0.859 2.520 0.096 RESID 16 (R): -3.551 -0.097 ----- 0.966 0.746 0.563 RESID 17 (Q): 2.666 0.194 ----- -0.069 -0.735 -0.029 RESID 18 (E): 0.080 0.135 ----- 0.235 3.278 -0.125 RESID 19 (G): -2.155 ----- ----- 1.112 ----- 0.477 RESID 20 (D): -1.258 -0.012 ----- -0.833 -0.868 0.161 RESID 21 (K): -3.313 -0.122 ----- 0.519 2.072 0.321 RESID 22 (T): -3.782 0.023 ----- 0.175 2.126 -0.501 RESID 23 (I): -2.767 0.846 ----- -1.928 3.738 0.874 RESID 24 (Q): -4.869 0.527 ----- -0.970 1.710 0.235 RESID 25 (E): -2.359 -0.007 ----- 0.075 2.631 0.215 RESID 26 (Y): -2.901 0.488 ----- -0.216 1.469 -0.220 RESID 27 (R): -4.716 0.567 ----- -0.757 3.370 0.336 RESID 28 (V): -8.269 0.387 ----- -5.110 1.950 0.434 RESID 29 (N): 10.372 -0.503 ----- 0.987 -0.054 1.162 RESID 30 (G): -5.508 ----- ----- 0.617 ----- 0.141 RESID 31 (F): 2.576 -0.313 ----- 1.436 -1.156 0.515 RESID 32 (L): 0.241 0.180 ----- 0.752 0.989 -0.282 RESID 33 (Y): 4.500 -0.085 ----- 0.224 -0.996 -0.084 RESID 34 (A): -0.799 0.181 ----- 0.876 0.386 0.167 RESID 35 (I): -4.447 0.146 ----- -0.354 2.231 0.274 RESID 36 (K): -1.863 -0.948 ----- 0.574 2.217 0.722 RESID 37 (V): 0.046 -0.113 ----- 1.558 -1.949 0.575 RESID 38 (V): -4.205 -0.057 ----- 1.470 1.430 0.175 RESID 39 (P): ----- -0.213 ----- 0.304 0.353 ----- RESID 40 (K): 0.136 -0.186 ----- 1.510 0.579 -0.666 RESID 41 (H): -0.972 -0.003 ----- -0.896 1.160 0.167 RESID 42 (G): 0.279 ----- ----- -0.978 ----- 0.446 RESID 43 (K): -0.348 -0.080 ----- 0.710 -0.401 -0.063 RESID 44 (P): ----- 0.154 ----- -0.093 1.986 ----- RESID 45 (Y): -3.793 0.031 ----- 1.529 0.094 0.431 RESID 46 (F): -4.468 0.611 ----- -0.928 3.184 -0.973 RESID 47 (L): -5.855 0.374 ----- 0.175 0.988 0.125 RESID 48 (V): -5.579 -0.096 ----- -0.162 1.987 -0.135 RESID 49 (R): 0.926 -0.495 ----- 1.649 1.191 -0.184 RESID 50 (A): 0.623 0.034 ----- 0.220 0.261 0.929 RESID 51 (D): -7.187 -0.018 ----- -0.342 1.015 0.251 RESID 52 (G): -3.069 ----- ----- 1.081 ----- 0.287 RESID 53 (S): -0.765 0.023 ----- 1.772 1.192 0.027 RESID 54 (D): -1.935 0.176 ----- 0.298 0.060 0.335 RESID 55 (G): 1.060 ----- ----- 2.263 ----- -0.859 RESID 56 (N): -0.550 -0.158 ----- 1.497 0.611 0.337 RESID 57 (F): 0.823 -0.071 ----- 0.299 0.501 0.877 RESID 58 (I): -1.454 -0.134 ----- 1.679 2.387 -0.068 RESID 59 (R): -1.344 -0.108 ----- 1.027 -0.431 1.250 RESID 60 (S): -2.393 -0.323 ----- 0.963 -0.594 0.497 RESID 61 (D): -2.883 0.229 ----- -2.432 -1.087 0.122 RESID 62 (Q): 2.854 -0.013 ----- 1.137 1.908 -0.517 RESID 63 (P): ----- 0.044 ----- ----- 0.280 ----- RESID 64 (D): -0.913 -0.088 ----- 0.150 0.092 -0.181 RESID 65 (K): -1.027 0.059 ----- 0.139 0.339 0.267 RESID 66 (L): -0.488 0.236 ----- 0.180 1.684 -0.142 RESID 67 (I): -1.055 0.203 ----- -0.056 3.668 0.461 RESID 68 (P): ----- 0.248 ----- ----- 0.382 ----- RESID 69 (Q): 0.368 -0.225 ----- -0.059 0.107 -0.072 RESID 70 (W): -3.488 -0.028 ----- -0.241 -0.370 -1.000 RESID 71 (E): 0.436 0.062 ----- -0.973 0.680 0.447 RESID 72 (I): -0.442 -0.235 ----- 0.447 0.484 -0.639 RESID 73 (F): -1.619 -0.130 ----- 0.576 0.650 -0.151 RESID 74 (S): -2.803 -0.205 ----- 0.354 1.291 -0.197 DATA CS_STAT_INFO N RMS: 3.279 ppm Count: 64 Average Difference: 1.561 +/- 2.906 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 65 Average Difference: -0.062 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 69 Average Difference: -0.150 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.648 ppm Count: 65 Average Difference: -1.033 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 64 Average Difference: -0.126 +/- 0.479 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.649 -0.359 RESID 2 (A): CA 53.589 53.589 51.711 1.878 RESID 2 (A): CB 19.556 19.556 20.718 -1.162 RESID 5 (D): N 116.992 116.992 120.576 -3.584 RESID 5 (D): HA 4.622 4.622 4.903 -0.281 RESID 5 (D): CA 54.508 54.508 53.509 0.999 RESID 5 (D): CB 41.375 41.375 42.523 -1.148 RESID 5 (D): H 8.372 8.372 8.459 -0.087 RESID 6 (A): N 124.275 124.275 125.158 -0.883 RESID 6 (A): HA 4.582 4.582 4.739 -0.157 RESID 6 (A): CA 48.068 48.068 50.600 -2.532 RESID 6 (A): CB 18.765 18.765 19.072 -0.307 RESID 6 (A): H 7.984 7.984 8.163 -0.179 RESID 7 (P): HA 4.486 4.486 4.436 0.050 RESID 7 (P): CA 63.406 63.406 62.282 1.124 RESID 7 (P): CB 32.491 32.491 32.059 0.432 RESID 8 (S): N 115.947 115.947 115.450 0.497 RESID 8 (S): HA 4.483 4.483 4.270 0.213 RESID 8 (S): CA 58.635 58.635 59.792 -1.157 RESID 8 (S): CB 64.447 64.447 63.552 0.895 RESID 8 (S): H 8.424 8.424 8.346 0.078 RESID 9 (G): N 109.902 109.902 111.635 -1.733 RESID 9 (G): CA 45.804 45.804 44.767 1.037 RESID 9 (G): H 8.352 8.352 8.372 -0.020 RESID 10 (E): N 119.364 119.364 120.494 -1.130 RESID 10 (E): HA 4.808 4.808 4.108 0.700 RESID 10 (E): CA 53.481 53.481 55.894 -2.413 RESID 10 (E): CB 30.956 30.956 28.988 1.968 RESID 10 (E): H 8.071 8.071 8.371 -0.300 RESID 11 (P): HA 5.012 5.012 4.945 0.067 RESID 11 (P): CA 63.350 63.350 62.793 0.557 RESID 11 (P): CB 34.176 34.176 32.721 1.455 RESID 12 (D): N 122.007 122.007 123.035 -1.028 RESID 12 (D): HA 5.030 5.030 4.845 0.185 RESID 12 (D): CA 53.249 53.249 53.059 0.190 RESID 12 (D): CB 45.006 45.006 44.207 0.799 RESID 12 (D): H 9.396 9.396 9.336 0.060 RESID 13 (V): N 120.517 120.517 119.782 0.735 RESID 13 (V): HA 5.090 5.090 4.606 0.484 RESID 13 (V): CA 59.653 59.653 59.974 -0.321 RESID 13 (V): CB 35.347 35.347 34.517 0.830 RESID 13 (V): H 8.402 8.402 8.371 0.031 RESID 14 (T): N 122.388 122.388 126.227 -3.839 RESID 14 (T): HA 4.465 4.465 4.405 0.060 RESID 14 (T): CA 61.591 61.591 62.084 -0.493 RESID 14 (T): CB 71.537 71.537 68.291 3.246 RESID 14 (T): H 8.397 8.397 8.852 -0.455 RESID 15 (I): N 125.929 125.929 129.002 -3.073 RESID 15 (I): HA 4.882 4.882 4.404 0.478 RESID 15 (I): CA 60.655 60.655 60.971 -0.316 RESID 15 (I): CB 40.004 40.004 38.140 1.864 RESID 15 (I): H 8.628 8.628 8.504 0.124 RESID 16 (R): N 125.332 125.332 127.564 -2.232 RESID 16 (R): HA 4.662 4.662 4.766 -0.104 RESID 16 (R): CA 54.731 54.731 53.914 0.817 RESID 16 (R): CB 33.731 33.731 32.687 1.044 RESID 16 (R): H 9.057 9.057 8.840 0.217 RESID 17 (Q): N 121.044 121.044 118.552 2.492 RESID 17 (Q): HA 4.803 4.803 4.784 0.019 RESID 17 (Q): CA 55.241 55.241 55.607 -0.366 RESID 17 (Q): CB 30.461 30.461 31.961 -1.500 RESID 17 (Q): H 8.508 8.508 8.480 0.028 RESID 18 (E): N 125.409 125.409 122.544 2.865 RESID 18 (E): HA 4.529 4.529 4.571 -0.042 RESID 18 (E): CA 55.018 55.018 55.756 -0.738 RESID 18 (E): CB 31.654 31.654 30.637 1.017 RESID 18 (E): H 8.394 8.394 8.567 -0.173 RESID 19 (G): N 114.286 114.286 108.692 5.594 RESID 19 (G): CA 47.887 47.887 44.623 3.264 RESID 19 (G): H 8.804 8.804 7.457 1.347 RESID 20 (D): N 124.137 124.137 117.784 6.353 RESID 20 (D): HA 4.536 4.536 4.282 0.254 RESID 20 (D): CA 54.019 54.019 55.492 -1.472 RESID 20 (D): CB 41.053 41.053 40.926 0.127 RESID 20 (D): H 8.519 8.519 8.502 0.017 RESID 21 (K): N 116.711 116.711 114.168 2.543 RESID 21 (K): HA 4.648 4.648 5.040 -0.392 RESID 21 (K): CA 55.468 55.468 55.174 0.294 RESID 21 (K): CB 34.941 34.941 35.639 -0.697 RESID 21 (K): H 7.696 7.696 7.536 0.160 RESID 22 (T): N 118.655 118.655 122.554 -3.899 RESID 22 (T): HA 4.541 4.541 4.624 -0.083 RESID 22 (T): CA 62.936 62.936 63.360 -0.424 RESID 22 (T): CB 70.275 70.275 68.938 1.337 RESID 22 (T): H 7.994 7.994 8.273 -0.279 RESID 23 (I): N 126.114 126.114 128.834 -2.720 RESID 23 (I): HA 4.699 4.699 4.154 0.545 RESID 23 (I): CA 59.119 59.119 60.237 -1.118 RESID 23 (I): CB 40.729 40.729 38.476 2.253 RESID 23 (I): H 8.957 8.957 9.074 -0.117 RESID 24 (Q): N 123.560 123.560 127.423 -3.863 RESID 24 (Q): HA 5.121 5.121 4.724 0.397 RESID 24 (Q): CA 53.653 53.653 54.093 -0.440 RESID 24 (Q): CB 30.573 30.573 29.712 0.862 RESID 24 (Q): H 8.932 8.932 8.787 0.145 RESID 25 (E): N 122.651 122.651 125.018 -2.367 RESID 25 (E): HA 4.462 4.462 4.411 0.051 RESID 25 (E): CA 55.548 55.548 55.425 0.123 RESID 25 (E): CB 32.644 32.644 30.134 2.510 RESID 25 (E): H 8.987 8.987 8.902 0.085 RESID 26 (Y): N 124.044 124.044 126.512 -2.468 RESID 26 (Y): HA 4.756 4.756 4.625 0.131 RESID 26 (Y): CA 58.317 58.317 58.719 -0.402 RESID 26 (Y): CB 38.543 38.543 37.516 1.027 RESID 26 (Y): H 8.930 8.930 9.105 -0.175 RESID 27 (R): N 119.739 119.739 124.269 -4.530 RESID 27 (R): HA 5.657 5.657 5.355 0.302 RESID 27 (R): CA 53.860 53.860 54.461 -0.601 RESID 27 (R): CB 36.310 36.310 32.738 3.572 RESID 27 (R): H 8.496 8.496 9.243 -0.747 RESID 28 (V): N 115.698 115.698 124.558 -8.860 RESID 28 (V): HA 4.526 4.526 4.194 0.332 RESID 28 (V): CA 60.002 60.002 64.572 -4.570 RESID 28 (V): CB 34.889 34.889 32.868 2.021 RESID 28 (V): H 8.716 8.716 8.750 -0.034 RESID 29 (N): N 128.827 128.827 117.508 11.319 RESID 29 (N): HA 4.309 4.309 4.787 -0.477 RESID 29 (N): CA 54.385 54.385 53.727 0.658 RESID 29 (N): CB 38.270 38.270 38.413 -0.143 RESID 29 (N): H 9.605 9.605 7.843 1.762 RESID 30 (G): N 103.111 103.111 108.872 -5.761 RESID 30 (G): CA 45.901 45.901 45.558 0.343 RESID 30 (G): H 8.784 8.784 8.775 0.009 RESID 31 (F): N 123.693 123.693 122.306 1.387 RESID 31 (F): HA 4.529 4.529 4.672 -0.143 RESID 31 (F): CA 57.924 57.924 57.251 0.673 RESID 31 (F): CB 40.207 40.207 40.246 -0.039 RESID 31 (F): H 8.191 8.191 7.726 0.465 RESID 32 (L): N 130.348 130.348 129.396 0.952 RESID 32 (L): HA 4.427 4.427 4.499 -0.072 RESID 32 (L): CA 55.517 55.517 54.420 1.097 RESID 32 (L): CB 42.468 42.468 41.769 0.699 RESID 32 (L): H 8.171 8.171 8.213 -0.042 RESID 33 (Y): N 124.923 124.923 120.739 4.184 RESID 33 (Y): HA 4.557 4.557 4.726 -0.169 RESID 33 (Y): CA 56.404 56.404 56.392 0.012 RESID 33 (Y): CB 39.131 39.131 40.140 -1.009 RESID 33 (Y): H 8.415 8.415 8.618 -0.203 RESID 34 (A): N 120.211 120.211 120.771 -0.560 RESID 34 (A): HA 5.528 5.528 5.694 -0.166 RESID 34 (A): CA 52.196 52.196 51.090 1.107 RESID 34 (A): CB 22.633 22.633 22.211 0.422 RESID 34 (A): H 7.399 7.399 7.210 0.189 RESID 35 (I): N 118.197 118.197 122.285 -4.088 RESID 35 (I): HA 5.157 5.157 4.920 0.237 RESID 35 (I): CA 60.000 60.000 60.208 -0.208 RESID 35 (I): CB 43.639 43.639 41.569 2.070 RESID 35 (I): H 9.224 9.224 8.288 0.936 RESID 36 (K): N 127.872 127.872 129.391 -1.519 RESID 36 (K): HA 4.204 4.204 4.812 -0.608 RESID 36 (K): CA 55.245 55.245 54.401 0.844 RESID 36 (K): CB 36.092 36.092 34.085 2.007 RESID 36 (K): H 9.708 9.708 8.893 0.815 RESID 37 (V): N 128.005 128.005 127.736 0.269 RESID 37 (V): HA 4.043 4.043 4.616 -0.573 RESID 37 (V): CA 61.840 61.840 59.506 2.334 RESID 37 (V): CB 32.523 32.523 34.322 -1.799 RESID 37 (V): H 8.551 8.551 7.532 1.019 RESID 38 (V): N 125.034 125.034 129.377 -4.343 RESID 38 (V): HA 4.277 4.277 4.425 -0.148 RESID 38 (V): CA 59.287 59.287 58.415 0.872 RESID 38 (V): CB 32.568 32.568 30.661 1.907 RESID 38 (V): H 8.668 8.668 9.027 -0.359 RESID 39 (P): HA 4.565 4.565 5.155 -0.590 RESID 39 (P): CA 62.202 62.202 61.590 0.612 RESID 39 (P): CB 32.887 32.887 33.597 -0.710 RESID 40 (K): N 121.622 121.622 120.170 1.452 RESID 40 (K): HA 3.877 3.877 3.899 -0.022 RESID 40 (K): CA 58.950 58.950 58.498 0.452 RESID 40 (K): CB 32.988 32.988 32.569 0.419 RESID 40 (K): H 8.275 8.275 8.639 -0.364 RESID 41 (H): N 114.012 114.012 117.371 -3.359 RESID 41 (H): HA 4.795 4.795 4.648 0.147 RESID 41 (H): CA 54.904 54.904 55.713 -0.809 RESID 41 (H): CB 30.835 30.835 31.071 -0.236 RESID 41 (H): H 8.040 8.040 8.162 -0.122 RESID 42 (G): N 109.068 109.068 110.902 -1.834 RESID 42 (G): CA 44.482 44.482 44.659 -0.177 RESID 42 (G): H 7.966 7.966 8.663 -0.697 RESID 43 (K): N 120.287 120.287 118.682 1.605 RESID 43 (K): HA 4.680 4.680 4.073 0.607 RESID 43 (K): CA 54.392 54.392 56.265 -1.873 RESID 43 (K): CB 33.511 33.511 31.770 1.742 RESID 43 (K): H 8.209 8.209 7.708 0.500 RESID 44 (P): HA 5.013 5.013 4.683 0.330 RESID 44 (P): CA 62.744 62.744 63.269 -0.525 RESID 44 (P): CB 33.747 33.747 31.817 1.931 RESID 45 (Y): N 115.140 115.140 119.701 -4.561 RESID 45 (Y): HA 4.897 4.897 4.909 -0.012 RESID 45 (Y): CA 56.387 56.387 54.887 1.500 RESID 45 (Y): CB 40.574 40.574 40.662 -0.088 RESID 45 (Y): H 8.176 8.176 8.092 0.084 RESID 46 (F): N 115.001 115.001 119.584 -4.583 RESID 46 (F): HA 5.662 5.662 4.843 0.819 RESID 46 (F): CA 56.395 56.395 56.862 -0.467 RESID 46 (F): CB 43.736 43.736 41.036 2.700 RESID 46 (F): H 8.607 8.607 9.326 -0.719 RESID 47 (L): N 121.747 121.747 125.000 -3.253 RESID 47 (L): HA 5.339 5.339 4.908 0.431 RESID 47 (L): CA 54.116 54.116 54.152 -0.036 RESID 47 (L): CB 44.357 44.357 42.114 2.244 RESID 47 (L): H 9.631 9.631 9.078 0.553 RESID 48 (V): N 122.850 122.850 124.671 -1.821 RESID 48 (V): HA 4.476 4.476 4.433 0.043 RESID 48 (V): CA 61.559 61.559 61.622 -0.063 RESID 48 (V): CB 35.232 35.232 32.134 3.098 RESID 48 (V): H 9.334 9.334 9.250 0.084 RESID 49 (R): N 129.488 129.488 128.740 0.748 RESID 49 (R): HA 3.045 3.045 3.429 -0.384 RESID 49 (R): CA 56.623 56.623 55.228 1.395 RESID 49 (R): CB 31.326 31.326 30.258 1.068 RESID 49 (R): H 8.451 8.451 8.781 -0.330 RESID 50 (A): N 131.016 131.016 131.427 -0.411 RESID 50 (A): HA 4.418 4.418 4.286 0.132 RESID 50 (A): CA 51.502 51.502 51.213 0.289 RESID 50 (A): CB 20.364 20.364 19.408 0.956 RESID 50 (A): H 8.524 8.524 7.615 0.909 RESID 51 (D): N 112.516 112.516 123.537 -11.021 RESID 51 (D): HA 4.413 4.413 4.300 0.113 RESID 51 (D): CA 54.301 54.301 55.480 -1.179 RESID 51 (D): CB 41.710 41.710 41.344 0.366 RESID 51 (D): H 8.597 8.597 8.392 0.205 RESID 52 (G): N 106.147 106.147 110.725 -4.578 RESID 52 (G): CA 45.499 45.499 44.410 1.089 RESID 52 (G): H 8.378 8.378 8.115 0.263 RESID 53 (S): N 115.000 115.000 118.265 -3.265 RESID 53 (S): HA 4.439 4.439 4.498 -0.059 RESID 53 (S): CA 60.282 60.282 58.360 1.922 RESID 53 (S): CB 64.175 64.175 62.882 1.293 RESID 53 (S): H 8.677 8.677 8.710 -0.033 RESID 54 (D): N 119.220 119.220 121.695 -2.475 RESID 54 (D): HA 4.595 4.595 4.609 -0.014 RESID 54 (D): CA 55.689 55.689 54.461 1.228 RESID 54 (D): CB 41.326 41.326 41.323 0.003 RESID 54 (D): H 8.364 8.364 7.788 0.576 RESID 55 (G): N 107.460 107.460 106.356 1.104 RESID 55 (G): CA 47.210 47.210 44.915 2.295 RESID 55 (G): H 7.801 7.801 8.378 -0.577 RESID 56 (N): N 116.076 116.076 116.769 -0.693 RESID 56 (N): HA 4.997 4.997 5.629 -0.632 RESID 56 (N): CA 53.235 53.235 52.666 0.569 RESID 56 (N): CB 41.540 41.540 42.697 -1.157 RESID 56 (N): H 7.919 7.919 7.743 0.176 RESID 57 (F): N 118.405 118.405 119.439 -1.034 RESID 57 (F): HA 5.043 5.043 5.108 -0.065 RESID 57 (F): CA 56.786 56.786 56.729 0.057 RESID 57 (F): CB 44.374 44.374 44.155 0.219 RESID 57 (F): H 9.203 9.203 8.475 0.728 RESID 58 (I): N 118.503 118.503 119.647 -1.144 RESID 58 (I): HA 4.507 4.507 4.580 -0.073 RESID 58 (I): CA 60.493 60.493 58.734 1.759 RESID 58 (I): CB 42.447 42.447 39.965 2.482 RESID 58 (I): H 9.222 9.222 9.059 0.163 RESID 59 (R): N 126.283 126.283 126.709 -0.426 RESID 59 (R): HA 5.111 5.111 5.679 -0.568 RESID 59 (R): CA 55.839 55.839 55.123 0.716 RESID 59 (R): CB 32.157 32.157 31.582 0.575 RESID 59 (R): H 9.298 9.298 8.920 0.378 RESID 60 (S): N 119.913 119.913 121.593 -1.680 RESID 60 (S): HA 3.887 3.887 4.248 -0.361 RESID 60 (S): CA 62.373 62.373 61.437 0.936 RESID 60 (S): CB 62.777 62.777 63.220 -0.443 RESID 60 (S): H 9.698 9.698 9.017 0.681 RESID 61 (D): N 117.504 117.504 120.317 -2.813 RESID 61 (D): HA 4.764 4.764 4.609 0.155 RESID 61 (D): CA 53.789 53.789 55.574 -1.785 RESID 61 (D): CB 40.082 40.082 41.306 -1.224 RESID 61 (D): H 8.769 8.769 8.598 0.171 RESID 62 (Q): N 118.595 118.595 117.391 1.204 RESID 62 (Q): HA 4.779 4.779 4.795 -0.016 RESID 62 (Q): CA 54.066 54.066 53.469 0.597 RESID 62 (Q): CB 30.309 30.309 29.154 1.155 RESID 62 (Q): H 7.467 7.467 7.723 -0.256 RESID 63 (P): HA 4.662 4.662 4.493 0.169 RESID 63 (P): CB 32.293 32.293 31.896 0.397 RESID 64 (D): N 116.697 116.697 116.485 0.212 RESID 64 (D): HA 4.662 4.662 4.595 0.067 RESID 64 (D): CA 54.449 54.449 54.036 0.413 RESID 64 (D): CB 41.201 41.201 41.278 -0.077 RESID 64 (D): H 8.389 8.389 8.531 -0.142 RESID 65 (K): N 119.781 119.781 120.092 -0.311 RESID 65 (K): HA 4.547 4.547 4.490 0.057 RESID 65 (K): CA 55.469 55.469 55.194 0.275 RESID 65 (K): CB 34.796 34.796 33.814 0.982 RESID 65 (K): H 7.592 7.592 7.419 0.173 RESID 66 (L): N 125.131 125.131 125.989 -0.858 RESID 66 (L): HA 4.708 4.708 4.321 0.387 RESID 66 (L): CA 54.496 54.496 54.583 -0.087 RESID 66 (L): CB 44.010 44.010 42.247 1.763 RESID 66 (L): H 8.300 8.300 8.483 -0.183 RESID 67 (I): N 124.524 124.524 126.417 -1.893 RESID 67 (I): HA 4.447 4.447 4.257 0.190 RESID 67 (I): CA 57.824 57.824 57.828 -0.004 RESID 67 (I): CB 40.744 40.744 37.079 3.665 RESID 67 (I): H 9.427 9.427 8.411 1.016 RESID 68 (P): HA 4.649 4.649 4.370 0.279 RESID 68 (P): CB 32.644 32.644 32.220 0.424 RESID 69 (Q): N 119.126 119.126 118.602 0.524 RESID 69 (Q): HA 3.730 3.730 4.101 -0.371 RESID 69 (Q): CA 59.447 59.447 59.428 0.019 RESID 69 (Q): CB 28.819 28.819 28.875 -0.056 RESID 69 (Q): H 8.386 8.386 8.449 -0.063 RESID 70 (W): N 112.076 112.076 115.427 -3.351 RESID 70 (W): HA 4.525 4.525 4.645 -0.120 RESID 70 (W): CA 58.197 58.197 58.040 0.157 RESID 70 (W): CB 28.016 28.016 28.620 -0.604 RESID 70 (W): H 6.972 6.972 7.883 -0.911 RESID 71 (E): N 119.388 119.388 118.514 0.874 RESID 71 (E): HA 4.249 4.249 4.392 -0.143 RESID 71 (E): CA 56.654 56.654 57.315 -0.661 RESID 71 (E): CB 30.938 30.938 30.476 0.462 RESID 71 (E): H 7.386 7.386 7.244 0.142 RESID 72 (I): N 115.759 115.759 117.010 -1.251 RESID 72 (I): HA 3.324 3.324 3.831 -0.507 RESID 72 (I): CA 64.205 64.205 63.825 0.380 RESID 72 (I): CB 38.012 38.012 37.710 0.302 RESID 72 (I): H 6.754 6.754 7.439 -0.685 RESID 73 (F): N 115.942 115.942 117.125 -1.183 RESID 73 (F): HA 4.248 4.248 4.130 0.118 RESID 73 (F): CA 56.514 56.514 56.847 -0.334 RESID 73 (F): CB 38.479 38.479 37.901 0.578 RESID 73 (F): H 7.388 7.388 7.540 -0.152 RESID 74 (S): N 114.787 114.787 115.132 -0.345 RESID 74 (S): HA 4.358 4.358 4.248 0.110 RESID 74 (S): CA 58.265 58.265 60.599 -2.334 RESID 74 (S): CB 63.783 63.783 63.869 -0.086 RESID 74 (S): H 7.203 7.203 7.501 -0.298 N HA C CA CB H RESID 5 (D): -3.584 -0.281 ----- 0.999 -1.148 -0.087 RESID 6 (A): -0.883 -0.157 ----- -2.532 -0.307 -0.179 RESID 7 (P): ----- 0.050 ----- 1.124 0.432 ----- RESID 8 (S): 0.497 0.213 ----- -1.157 0.895 0.078 RESID 9 (G): -1.733 ----- ----- 1.037 ----- -0.020 RESID 10 (E): -1.130 0.700 ----- -2.413 1.968 -0.300 RESID 11 (P): ----- 0.067 ----- 0.557 1.455 ----- RESID 12 (D): -1.028 0.185 ----- 0.190 0.799 0.060 RESID 13 (V): 0.735 0.484 ----- -0.321 0.830 0.031 RESID 14 (T): -3.839 0.060 ----- -0.493 3.246 -0.455 RESID 15 (I): -3.073 0.478 ----- -0.316 1.864 0.124 RESID 16 (R): -2.232 -0.104 ----- 0.817 1.044 0.217 RESID 17 (Q): 2.492 0.019 ----- -0.366 -1.500 0.028 RESID 18 (E): 2.865 -0.042 ----- -0.738 1.017 -0.173 RESID 19 (G): 5.594 ----- ----- 3.264 ----- 1.347 RESID 20 (D): 6.353 0.254 ----- -1.472 0.127 0.017 RESID 21 (K): 2.543 -0.392 ----- 0.294 -0.697 0.160 RESID 22 (T): -3.899 -0.083 ----- -0.424 1.337 -0.279 RESID 23 (I): -2.720 0.545 ----- -1.118 2.253 -0.117 RESID 24 (Q): -3.863 0.397 ----- -0.440 0.862 0.145 RESID 25 (E): -2.367 0.051 ----- 0.123 2.510 0.085 RESID 26 (Y): -2.468 0.131 ----- -0.402 1.027 -0.175 RESID 27 (R): -4.530 0.302 ----- -0.601 3.572 -0.747 RESID 28 (V): -8.860 0.332 ----- -4.570 2.021 -0.034 RESID 29 (N): 11.319 -0.477 ----- 0.658 -0.143 1.762 RESID 30 (G): -5.761 ----- ----- 0.343 ----- 0.009 RESID 31 (F): 1.387 -0.143 ----- 0.673 -0.039 0.465 RESID 32 (L): 0.952 -0.072 ----- 1.097 0.699 -0.042 RESID 33 (Y): 4.184 -0.169 ----- 0.012 -1.009 -0.203 RESID 34 (A): -0.560 -0.166 ----- 1.107 0.422 0.189 RESID 35 (I): -4.088 0.237 ----- -0.208 2.070 0.936 RESID 36 (K): -1.519 -0.608 ----- 0.844 2.007 0.815 RESID 37 (V): 0.269 -0.573 ----- 2.334 -1.799 1.019 RESID 38 (V): -4.343 -0.148 ----- 0.872 1.907 -0.359 RESID 39 (P): ----- -0.590 ----- 0.612 -0.710 ----- RESID 40 (K): 1.452 -0.022 ----- 0.452 0.419 -0.364 RESID 41 (H): -3.359 0.147 ----- -0.809 -0.236 -0.122 RESID 42 (G): -1.834 ----- ----- -0.177 ----- -0.697 RESID 43 (K): 1.605 0.607 ----- -1.873 1.742 0.500 RESID 44 (P): ----- 0.330 ----- -0.525 1.931 ----- RESID 45 (Y): -4.561 -0.012 ----- 1.500 -0.088 0.084 RESID 46 (F): -4.583 0.819 ----- -0.467 2.700 -0.719 RESID 47 (L): -3.253 0.431 ----- -0.036 2.244 0.553 RESID 48 (V): -1.821 0.043 ----- -0.063 3.098 0.084 RESID 49 (R): 0.748 -0.384 ----- 1.395 1.068 -0.330 RESID 50 (A): -0.411 0.132 ----- 0.289 0.956 0.909 RESID 51 (D): -11.021 0.113 ----- -1.179 0.366 0.205 RESID 52 (G): -4.578 ----- ----- 1.089 ----- 0.263 RESID 53 (S): -3.265 -0.059 ----- 1.922 1.293 -0.033 RESID 54 (D): -2.475 -0.014 ----- 1.228 0.003 0.576 RESID 55 (G): 1.104 ----- ----- 2.295 ----- -0.577 RESID 56 (N): -0.693 -0.632 ----- 0.569 -1.157 0.176 RESID 57 (F): -1.034 -0.065 ----- 0.057 0.219 0.728 RESID 58 (I): -1.144 -0.073 ----- 1.759 2.482 0.163 RESID 59 (R): -0.426 -0.568 ----- 0.716 0.575 0.378 RESID 60 (S): -1.680 -0.361 ----- 0.936 -0.443 0.681 RESID 61 (D): -2.813 0.155 ----- -1.785 -1.224 0.171 RESID 62 (Q): 1.204 -0.016 ----- 0.597 1.155 -0.256 RESID 63 (P): ----- 0.169 ----- ----- 0.397 ----- RESID 64 (D): 0.212 0.067 ----- 0.413 -0.077 -0.142 RESID 65 (K): -0.311 0.057 ----- 0.275 0.982 0.173 RESID 66 (L): -0.858 0.387 ----- -0.087 1.763 -0.183 RESID 67 (I): -1.893 0.190 ----- -0.004 3.665 1.016 RESID 68 (P): ----- 0.279 ----- ----- 0.424 ----- RESID 69 (Q): 0.524 -0.371 ----- 0.019 -0.056 -0.063 RESID 70 (W): -3.351 -0.120 ----- 0.157 -0.604 -0.911 RESID 71 (E): 0.874 -0.143 ----- -0.661 0.462 0.142 RESID 72 (I): -1.251 -0.507 ----- 0.380 0.302 -0.685 RESID 73 (F): -1.183 0.118 ----- -0.334 0.578 -0.152 RESID 74 (S): -0.345 0.110 ----- -2.334 -0.086 -0.298 DATA CS_STAT_INFO N RMS: 3.493 ppm Count: 64 Average Difference: 1.152 +/- 3.324 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 65 Average Difference: -0.015 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 69 Average Difference: -0.101 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 65 Average Difference: -0.780 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 64 Average Difference: -0.087 +/- 0.502 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.647 -0.357 RESID 2 (A): CA 53.589 53.589 51.535 2.054 RESID 2 (A): CB 19.556 19.556 20.058 -0.502 RESID 5 (D): N 116.992 116.992 120.589 -3.597 RESID 5 (D): HA 4.622 4.622 4.642 -0.020 RESID 5 (D): CA 54.508 54.508 54.482 0.026 RESID 5 (D): CB 41.375 41.375 41.733 -0.358 RESID 5 (D): H 8.372 8.372 8.364 0.008 RESID 6 (A): N 124.275 124.275 126.358 -2.083 RESID 6 (A): HA 4.582 4.582 4.647 -0.065 RESID 6 (A): CA 48.068 48.068 50.682 -2.614 RESID 6 (A): CB 18.765 18.765 19.004 -0.239 RESID 6 (A): H 7.984 7.984 8.378 -0.394 RESID 7 (P): HA 4.486 4.486 4.770 -0.284 RESID 7 (P): CA 63.406 63.406 62.550 0.856 RESID 7 (P): CB 32.491 32.491 32.534 -0.043 RESID 8 (S): N 115.947 115.947 112.857 3.090 RESID 8 (S): HA 4.483 4.483 4.884 -0.401 RESID 8 (S): CA 58.635 58.635 57.637 0.998 RESID 8 (S): CB 64.447 64.447 65.662 -1.215 RESID 8 (S): H 8.424 8.424 8.414 0.010 RESID 9 (G): N 109.902 109.902 108.578 1.324 RESID 9 (G): CA 45.804 45.804 45.455 0.349 RESID 9 (G): H 8.352 8.352 8.418 -0.066 RESID 10 (E): N 119.364 119.364 117.272 2.092 RESID 10 (E): HA 4.808 4.808 4.156 0.652 RESID 10 (E): CA 53.481 53.481 56.161 -2.680 RESID 10 (E): CB 30.956 30.956 27.768 3.188 RESID 10 (E): H 8.071 8.071 8.460 -0.389 RESID 11 (P): HA 5.012 5.012 4.776 0.236 RESID 11 (P): CA 63.350 63.350 62.472 0.878 RESID 11 (P): CB 34.176 34.176 32.290 1.886 RESID 12 (D): N 122.007 122.007 125.623 -3.616 RESID 12 (D): HA 5.030 5.030 4.772 0.258 RESID 12 (D): CA 53.249 53.249 53.733 -0.484 RESID 12 (D): CB 45.006 45.006 43.783 1.223 RESID 12 (D): H 9.396 9.396 8.921 0.475 RESID 13 (V): N 120.517 120.517 126.473 -5.956 RESID 13 (V): HA 5.090 5.090 4.251 0.839 RESID 13 (V): CA 59.653 59.653 61.369 -1.716 RESID 13 (V): CB 35.347 35.347 32.175 3.172 RESID 13 (V): H 8.402 8.402 8.492 -0.090 RESID 14 (T): N 122.388 122.388 126.602 -4.214 RESID 14 (T): HA 4.465 4.465 4.397 0.068 RESID 14 (T): CA 61.591 61.591 61.893 -0.302 RESID 14 (T): CB 71.537 71.537 68.374 3.163 RESID 14 (T): H 8.397 8.397 8.749 -0.352 RESID 15 (I): N 125.929 125.929 128.780 -2.851 RESID 15 (I): HA 4.882 4.882 4.306 0.576 RESID 15 (I): CA 60.655 60.655 61.335 -0.680 RESID 15 (I): CB 40.004 40.004 37.420 2.584 RESID 15 (I): H 8.628 8.628 8.543 0.085 RESID 16 (R): N 125.332 125.332 127.939 -2.607 RESID 16 (R): HA 4.662 4.662 4.720 -0.058 RESID 16 (R): CA 54.731 54.731 53.738 0.993 RESID 16 (R): CB 33.731 33.731 34.079 -0.348 RESID 16 (R): H 9.057 9.057 8.889 0.168 RESID 17 (Q): N 121.044 121.044 118.891 2.153 RESID 17 (Q): HA 4.803 4.803 4.857 -0.054 RESID 17 (Q): CA 55.241 55.241 55.390 -0.149 RESID 17 (Q): CB 30.461 30.461 31.203 -0.741 RESID 17 (Q): H 8.508 8.508 8.573 -0.065 RESID 18 (E): N 125.409 125.409 126.131 -0.722 RESID 18 (E): HA 4.529 4.529 4.599 -0.070 RESID 18 (E): CA 55.018 55.018 54.522 0.496 RESID 18 (E): CB 31.654 31.654 30.364 1.290 RESID 18 (E): H 8.394 8.394 8.895 -0.501 RESID 19 (G): N 114.286 114.286 115.918 -1.632 RESID 19 (G): CA 47.887 47.887 46.548 1.339 RESID 19 (G): H 8.804 8.804 8.578 0.226 RESID 20 (D): N 124.137 124.137 124.472 -0.335 RESID 20 (D): HA 4.536 4.536 4.769 -0.233 RESID 20 (D): CA 54.019 54.019 54.151 -0.132 RESID 20 (D): CB 41.053 41.053 42.366 -1.313 RESID 20 (D): H 8.519 8.519 8.701 -0.182 RESID 21 (K): N 116.711 116.711 120.862 -4.151 RESID 21 (K): HA 4.648 4.648 4.724 -0.076 RESID 21 (K): CA 55.468 55.468 55.414 0.054 RESID 21 (K): CB 34.941 34.941 33.328 1.613 RESID 21 (K): H 7.696 7.696 7.414 0.282 RESID 22 (T): N 118.655 118.655 121.409 -2.754 RESID 22 (T): HA 4.541 4.541 4.507 0.034 RESID 22 (T): CA 62.936 62.936 63.153 -0.217 RESID 22 (T): CB 70.275 70.275 69.602 0.673 RESID 22 (T): H 7.994 7.994 8.467 -0.473 RESID 23 (I): N 126.114 126.114 127.684 -1.570 RESID 23 (I): HA 4.699 4.699 4.264 0.435 RESID 23 (I): CA 59.119 59.119 58.589 0.530 RESID 23 (I): CB 40.729 40.729 37.363 3.366 RESID 23 (I): H 8.957 8.957 9.205 -0.248 RESID 24 (Q): N 123.560 123.560 127.290 -3.730 RESID 24 (Q): HA 5.121 5.121 4.606 0.515 RESID 24 (Q): CA 53.653 53.653 54.242 -0.589 RESID 24 (Q): CB 30.573 30.573 28.781 1.792 RESID 24 (Q): H 8.932 8.932 8.653 0.279 RESID 25 (E): N 122.651 122.651 125.075 -2.424 RESID 25 (E): HA 4.462 4.462 4.446 0.016 RESID 25 (E): CA 55.548 55.548 55.338 0.210 RESID 25 (E): CB 32.644 32.644 30.008 2.636 RESID 25 (E): H 8.987 8.987 8.847 0.140 RESID 26 (Y): N 124.044 124.044 126.731 -2.687 RESID 26 (Y): HA 4.756 4.756 4.319 0.437 RESID 26 (Y): CA 58.317 58.317 58.494 -0.177 RESID 26 (Y): CB 38.543 38.543 37.127 1.416 RESID 26 (Y): H 8.930 8.930 8.962 -0.032 RESID 27 (R): N 119.739 119.739 124.849 -5.110 RESID 27 (R): HA 5.657 5.657 5.213 0.444 RESID 27 (R): CA 53.860 53.860 55.010 -1.150 RESID 27 (R): CB 36.310 36.310 32.857 3.453 RESID 27 (R): H 8.496 8.496 8.339 0.157 RESID 28 (V): N 115.698 115.698 125.202 -9.504 RESID 28 (V): HA 4.526 4.526 4.144 0.382 RESID 28 (V): CA 60.002 60.002 64.212 -4.210 RESID 28 (V): CB 34.889 34.889 32.861 2.028 RESID 28 (V): H 8.716 8.716 8.467 0.249 RESID 29 (N): N 128.827 128.827 119.761 9.066 RESID 29 (N): HA 4.309 4.309 4.785 -0.476 RESID 29 (N): CA 54.385 54.385 52.937 1.448 RESID 29 (N): CB 38.270 38.270 36.699 1.571 RESID 29 (N): H 9.605 9.605 8.452 1.153 RESID 30 (G): N 103.111 103.111 108.376 -5.265 RESID 30 (G): CA 45.901 45.901 45.813 0.088 RESID 30 (G): H 8.784 8.784 8.144 0.640 RESID 31 (F): N 123.693 123.693 119.727 3.966 RESID 31 (F): HA 4.529 4.529 4.805 -0.276 RESID 31 (F): CA 57.924 57.924 56.270 1.653 RESID 31 (F): CB 40.207 40.207 41.797 -1.590 RESID 31 (F): H 8.191 8.191 7.798 0.393 RESID 32 (L): N 130.348 130.348 129.800 0.548 RESID 32 (L): HA 4.427 4.427 4.550 -0.123 RESID 32 (L): CA 55.517 55.517 53.997 1.520 RESID 32 (L): CB 42.468 42.468 42.383 0.084 RESID 32 (L): H 8.171 8.171 8.446 -0.275 RESID 33 (Y): N 124.923 124.923 122.147 2.776 RESID 33 (Y): HA 4.557 4.557 4.679 -0.122 RESID 33 (Y): CA 56.404 56.404 56.172 0.232 RESID 33 (Y): CB 39.131 39.131 39.936 -0.805 RESID 33 (Y): H 8.415 8.415 8.628 -0.213 RESID 34 (A): N 120.211 120.211 120.429 -0.218 RESID 34 (A): HA 5.528 5.528 5.440 0.088 RESID 34 (A): CA 52.196 52.196 51.737 0.459 RESID 34 (A): CB 22.633 22.633 21.898 0.735 RESID 34 (A): H 7.399 7.399 7.150 0.249 RESID 35 (I): N 118.197 118.197 121.161 -2.964 RESID 35 (I): HA 5.157 5.157 4.865 0.292 RESID 35 (I): CA 60.000 60.000 59.907 0.093 RESID 35 (I): CB 43.639 43.639 41.960 1.679 RESID 35 (I): H 9.224 9.224 8.635 0.589 RESID 36 (K): N 127.872 127.872 128.218 -0.346 RESID 36 (K): HA 4.204 4.204 4.270 -0.066 RESID 36 (K): CA 55.245 55.245 54.578 0.667 RESID 36 (K): CB 36.092 36.092 33.507 2.585 RESID 36 (K): H 9.708 9.708 8.660 1.048 RESID 37 (V): N 128.005 128.005 128.186 -0.181 RESID 37 (V): HA 4.043 4.043 4.680 -0.637 RESID 37 (V): CA 61.840 61.840 59.720 2.120 RESID 37 (V): CB 32.523 32.523 33.529 -1.006 RESID 37 (V): H 8.551 8.551 7.833 0.718 RESID 38 (V): N 125.034 125.034 129.354 -4.320 RESID 38 (V): HA 4.277 4.277 4.438 -0.161 RESID 38 (V): CA 59.287 59.287 58.004 1.283 RESID 38 (V): CB 32.568 32.568 31.403 1.165 RESID 38 (V): H 8.668 8.668 9.006 -0.338 RESID 39 (P): HA 4.565 4.565 4.677 -0.112 RESID 39 (P): CA 62.202 62.202 62.200 0.002 RESID 39 (P): CB 32.887 32.887 33.103 -0.216 RESID 40 (K): N 121.622 121.622 120.058 1.564 RESID 40 (K): HA 3.877 3.877 3.920 -0.043 RESID 40 (K): CA 58.950 58.950 58.063 0.887 RESID 40 (K): CB 32.988 32.988 32.278 0.710 RESID 40 (K): H 8.275 8.275 8.537 -0.262 RESID 41 (H): N 114.012 114.012 117.311 -3.299 RESID 41 (H): HA 4.795 4.795 4.724 0.071 RESID 41 (H): CA 54.904 54.904 55.820 -0.916 RESID 41 (H): CB 30.835 30.835 28.849 1.986 RESID 41 (H): H 8.040 8.040 7.952 0.088 RESID 42 (G): N 109.068 109.068 109.748 -0.680 RESID 42 (G): CA 44.482 44.482 45.225 -0.743 RESID 42 (G): H 7.966 7.966 8.460 -0.494 RESID 43 (K): N 120.287 120.287 119.195 1.092 RESID 43 (K): HA 4.680 4.680 4.051 0.628 RESID 43 (K): CA 54.392 54.392 56.268 -1.876 RESID 43 (K): CB 33.511 33.511 31.807 1.704 RESID 43 (K): H 8.209 8.209 7.827 0.382 RESID 44 (P): HA 5.013 5.013 4.741 0.272 RESID 44 (P): CA 62.744 62.744 63.169 -0.425 RESID 44 (P): CB 33.747 33.747 32.344 1.403 RESID 45 (Y): N 115.140 115.140 118.919 -3.779 RESID 45 (Y): HA 4.897 4.897 4.807 0.090 RESID 45 (Y): CA 56.387 56.387 55.055 1.332 RESID 45 (Y): CB 40.574 40.574 39.991 0.583 RESID 45 (Y): H 8.176 8.176 8.391 -0.215 RESID 46 (F): N 115.001 115.001 119.101 -4.100 RESID 46 (F): HA 5.662 5.662 5.193 0.469 RESID 46 (F): CA 56.395 56.395 56.466 -0.071 RESID 46 (F): CB 43.736 43.736 42.147 1.589 RESID 46 (F): H 8.607 8.607 8.758 -0.151 RESID 47 (L): N 121.747 121.747 123.279 -1.532 RESID 47 (L): HA 5.339 5.339 5.108 0.231 RESID 47 (L): CA 54.116 54.116 54.021 0.095 RESID 47 (L): CB 44.357 44.357 43.516 0.841 RESID 47 (L): H 9.631 9.631 9.030 0.601 RESID 48 (V): N 122.850 122.850 124.777 -1.927 RESID 48 (V): HA 4.476 4.476 4.693 -0.217 RESID 48 (V): CA 61.559 61.559 61.429 0.130 RESID 48 (V): CB 35.232 35.232 33.530 1.702 RESID 48 (V): H 9.334 9.334 9.260 0.074 RESID 49 (R): N 129.488 129.488 127.761 1.727 RESID 49 (R): HA 3.045 3.045 4.048 -1.003 RESID 49 (R): CA 56.623 56.623 54.799 1.824 RESID 49 (R): CB 31.326 31.326 30.051 1.275 RESID 49 (R): H 8.451 8.451 8.527 -0.076 RESID 50 (A): N 131.016 131.016 129.671 1.345 RESID 50 (A): HA 4.418 4.418 4.290 0.128 RESID 50 (A): CA 51.502 51.502 51.816 -0.314 RESID 50 (A): CB 20.364 20.364 19.624 0.740 RESID 50 (A): H 8.524 8.524 8.198 0.326 RESID 51 (D): N 112.516 112.516 119.042 -6.526 RESID 51 (D): HA 4.413 4.413 4.495 -0.082 RESID 51 (D): CA 54.301 54.301 54.089 0.212 RESID 51 (D): CB 41.710 41.710 41.547 0.163 RESID 51 (D): H 8.597 8.597 8.281 0.316 RESID 52 (G): N 106.147 106.147 107.105 -0.958 RESID 52 (G): CA 45.499 45.499 45.799 -0.300 RESID 52 (G): H 8.378 8.378 8.602 -0.224 RESID 53 (S): N 115.000 115.000 111.746 3.254 RESID 53 (S): HA 4.439 4.439 4.060 0.379 RESID 53 (S): CA 60.282 60.282 59.234 1.048 RESID 53 (S): CB 64.175 64.175 62.515 1.660 RESID 53 (S): H 8.677 8.677 8.338 0.339 RESID 54 (D): N 119.220 119.220 119.804 -0.584 RESID 54 (D): HA 4.595 4.595 4.400 0.195 RESID 54 (D): CA 55.689 55.689 56.305 -0.616 RESID 54 (D): CB 41.326 41.326 41.576 -0.250 RESID 54 (D): H 8.364 8.364 7.813 0.551 RESID 55 (G): N 107.460 107.460 104.726 2.734 RESID 55 (G): CA 47.210 47.210 44.630 2.580 RESID 55 (G): H 7.801 7.801 8.357 -0.556 RESID 56 (N): N 116.076 116.076 121.603 -5.527 RESID 56 (N): HA 4.997 4.997 4.854 0.143 RESID 56 (N): CA 53.235 53.235 55.217 -1.982 RESID 56 (N): CB 41.540 41.540 39.782 1.758 RESID 56 (N): H 7.919 7.919 8.713 -0.794 RESID 57 (F): N 118.405 118.405 117.388 1.017 RESID 57 (F): HA 5.043 5.043 5.338 -0.295 RESID 57 (F): CA 56.786 56.786 57.104 -0.318 RESID 57 (F): CB 44.374 44.374 42.740 1.634 RESID 57 (F): H 9.203 9.203 8.010 1.193 RESID 58 (I): N 118.503 118.503 120.192 -1.689 RESID 58 (I): HA 4.507 4.507 4.836 -0.329 RESID 58 (I): CA 60.493 60.493 58.688 1.806 RESID 58 (I): CB 42.447 42.447 38.551 3.896 RESID 58 (I): H 9.222 9.222 9.392 -0.170 RESID 59 (R): N 126.283 126.283 127.480 -1.197 RESID 59 (R): HA 5.111 5.111 5.305 -0.194 RESID 59 (R): CA 55.839 55.839 55.713 0.126 RESID 59 (R): CB 32.157 32.157 32.293 -0.136 RESID 59 (R): H 9.298 9.298 8.861 0.437 RESID 60 (S): N 119.913 119.913 120.951 -1.038 RESID 60 (S): HA 3.887 3.887 4.280 -0.393 RESID 60 (S): CA 62.373 62.373 61.507 0.866 RESID 60 (S): CB 62.777 62.777 63.228 -0.451 RESID 60 (S): H 9.698 9.698 8.901 0.797 RESID 61 (D): N 117.504 117.504 120.258 -2.754 RESID 61 (D): HA 4.764 4.764 4.539 0.225 RESID 61 (D): CA 53.789 53.789 56.377 -2.588 RESID 61 (D): CB 40.082 40.082 41.071 -0.989 RESID 61 (D): H 8.769 8.769 8.601 0.168 RESID 62 (Q): N 118.595 118.595 116.949 1.646 RESID 62 (Q): HA 4.779 4.779 4.770 0.009 RESID 62 (Q): CA 54.066 54.066 53.773 0.293 RESID 62 (Q): CB 30.309 30.309 29.762 0.547 RESID 62 (Q): H 7.467 7.467 7.557 -0.090 RESID 63 (P): HA 4.662 4.662 4.576 0.086 RESID 63 (P): CB 32.293 32.293 31.873 0.420 RESID 64 (D): N 116.697 116.697 117.423 -0.726 RESID 64 (D): HA 4.662 4.662 4.742 -0.080 RESID 64 (D): CA 54.449 54.449 53.560 0.889 RESID 64 (D): CB 41.201 41.201 41.460 -0.259 RESID 64 (D): H 8.389 8.389 8.271 0.118 RESID 65 (K): N 119.781 119.781 119.780 0.001 RESID 65 (K): HA 4.547 4.547 4.704 -0.157 RESID 65 (K): CA 55.469 55.469 54.178 1.292 RESID 65 (K): CB 34.796 34.796 35.391 -0.595 RESID 65 (K): H 7.592 7.592 7.756 -0.164 RESID 66 (L): N 125.131 125.131 123.522 1.609 RESID 66 (L): HA 4.708 4.708 4.492 0.216 RESID 66 (L): CA 54.496 54.496 54.229 0.267 RESID 66 (L): CB 44.010 44.010 42.399 1.611 RESID 66 (L): H 8.300 8.300 8.510 -0.210 RESID 67 (I): N 124.524 124.524 126.492 -1.968 RESID 67 (I): HA 4.447 4.447 4.335 0.112 RESID 67 (I): CA 57.824 57.824 57.980 -0.156 RESID 67 (I): CB 40.744 40.744 37.294 3.450 RESID 67 (I): H 9.427 9.427 8.967 0.460 RESID 68 (P): HA 4.649 4.649 4.679 -0.030 RESID 68 (P): CB 32.644 32.644 32.216 0.428 RESID 69 (Q): N 119.126 119.126 118.703 0.423 RESID 69 (Q): HA 3.730 3.730 4.227 -0.497 RESID 69 (Q): CA 59.447 59.447 59.572 -0.125 RESID 69 (Q): CB 28.819 28.819 28.577 0.242 RESID 69 (Q): H 8.386 8.386 8.453 -0.067 RESID 70 (W): N 112.076 112.076 115.931 -3.855 RESID 70 (W): HA 4.525 4.525 4.526 -0.001 RESID 70 (W): CA 58.197 58.197 58.445 -0.248 RESID 70 (W): CB 28.016 28.016 28.271 -0.255 RESID 70 (W): H 6.972 6.972 7.892 -0.920 RESID 71 (E): N 119.388 119.388 119.060 0.328 RESID 71 (E): HA 4.249 4.249 4.447 -0.198 RESID 71 (E): CA 56.654 56.654 57.469 -0.815 RESID 71 (E): CB 30.938 30.938 30.055 0.883 RESID 71 (E): H 7.386 7.386 7.308 0.078 RESID 72 (I): N 115.759 115.759 115.877 -0.118 RESID 72 (I): HA 3.324 3.324 4.046 -0.722 RESID 72 (I): CA 64.205 64.205 63.786 0.419 RESID 72 (I): CB 38.012 38.012 38.046 -0.034 RESID 72 (I): H 6.754 6.754 7.606 -0.852 RESID 73 (F): N 115.942 115.942 117.232 -1.290 RESID 73 (F): HA 4.248 4.248 4.293 -0.045 RESID 73 (F): CA 56.514 56.514 57.725 -1.211 RESID 73 (F): CB 38.479 38.479 38.807 -0.328 RESID 73 (F): H 7.388 7.388 8.006 -0.618 RESID 74 (S): N 114.787 114.787 115.253 -0.466 RESID 74 (S): HA 4.358 4.358 4.352 0.006 RESID 74 (S): CA 58.265 58.265 59.922 -1.657 RESID 74 (S): CB 63.783 63.783 63.915 -0.132 RESID 74 (S): H 7.203 7.203 7.502 -0.298 N HA C CA CB H RESID 5 (D): -3.597 -0.020 ----- 0.026 -0.358 0.008 RESID 6 (A): -2.083 -0.065 ----- -2.614 -0.239 -0.394 RESID 7 (P): ----- -0.284 ----- 0.856 -0.043 ----- RESID 8 (S): 3.090 -0.401 ----- 0.998 -1.215 0.010 RESID 9 (G): 1.324 ----- ----- 0.349 ----- -0.066 RESID 10 (E): 2.092 0.652 ----- -2.680 3.188 -0.389 RESID 11 (P): ----- 0.236 ----- 0.878 1.886 ----- RESID 12 (D): -3.616 0.258 ----- -0.484 1.223 0.475 RESID 13 (V): -5.956 0.839 ----- -1.716 3.172 -0.090 RESID 14 (T): -4.214 0.068 ----- -0.302 3.163 -0.352 RESID 15 (I): -2.851 0.576 ----- -0.680 2.584 0.085 RESID 16 (R): -2.607 -0.058 ----- 0.993 -0.348 0.168 RESID 17 (Q): 2.153 -0.054 ----- -0.149 -0.741 -0.065 RESID 18 (E): -0.722 -0.070 ----- 0.496 1.290 -0.501 RESID 19 (G): -1.632 ----- ----- 1.339 ----- 0.226 RESID 20 (D): -0.335 -0.233 ----- -0.132 -1.313 -0.182 RESID 21 (K): -4.151 -0.076 ----- 0.054 1.613 0.282 RESID 22 (T): -2.754 0.034 ----- -0.217 0.673 -0.473 RESID 23 (I): -1.570 0.435 ----- 0.530 3.366 -0.248 RESID 24 (Q): -3.730 0.515 ----- -0.589 1.792 0.279 RESID 25 (E): -2.424 0.016 ----- 0.210 2.636 0.140 RESID 26 (Y): -2.687 0.437 ----- -0.177 1.416 -0.032 RESID 27 (R): -5.110 0.444 ----- -1.150 3.453 0.157 RESID 28 (V): -9.504 0.382 ----- -4.210 2.028 0.249 RESID 29 (N): 9.066 -0.476 ----- 1.448 1.571 1.153 RESID 30 (G): -5.265 ----- ----- 0.088 ----- 0.640 RESID 31 (F): 3.966 -0.276 ----- 1.653 -1.590 0.393 RESID 32 (L): 0.548 -0.123 ----- 1.520 0.084 -0.275 RESID 33 (Y): 2.776 -0.122 ----- 0.232 -0.805 -0.213 RESID 34 (A): -0.218 0.088 ----- 0.459 0.735 0.249 RESID 35 (I): -2.964 0.292 ----- 0.093 1.679 0.589 RESID 36 (K): -0.346 -0.066 ----- 0.667 2.585 1.048 RESID 37 (V): -0.181 -0.637 ----- 2.120 -1.006 0.718 RESID 38 (V): -4.320 -0.161 ----- 1.283 1.165 -0.338 RESID 39 (P): ----- -0.112 ----- 0.002 -0.216 ----- RESID 40 (K): 1.564 -0.043 ----- 0.887 0.710 -0.262 RESID 41 (H): -3.299 0.071 ----- -0.916 1.986 0.088 RESID 42 (G): -0.680 ----- ----- -0.743 ----- -0.494 RESID 43 (K): 1.092 0.628 ----- -1.876 1.704 0.382 RESID 44 (P): ----- 0.272 ----- -0.425 1.403 ----- RESID 45 (Y): -3.779 0.090 ----- 1.332 0.583 -0.215 RESID 46 (F): -4.100 0.469 ----- -0.071 1.589 -0.151 RESID 47 (L): -1.532 0.231 ----- 0.095 0.841 0.601 RESID 48 (V): -1.927 -0.217 ----- 0.130 1.702 0.074 RESID 49 (R): 1.727 -1.003 ----- 1.824 1.275 -0.076 RESID 50 (A): 1.345 0.128 ----- -0.314 0.740 0.326 RESID 51 (D): -6.526 -0.082 ----- 0.212 0.163 0.316 RESID 52 (G): -0.958 ----- ----- -0.300 ----- -0.224 RESID 53 (S): 3.254 0.379 ----- 1.048 1.660 0.339 RESID 54 (D): -0.584 0.195 ----- -0.616 -0.250 0.551 RESID 55 (G): 2.734 ----- ----- 2.580 ----- -0.556 RESID 56 (N): -5.527 0.143 ----- -1.982 1.758 -0.794 RESID 57 (F): 1.017 -0.295 ----- -0.318 1.634 1.193 RESID 58 (I): -1.689 -0.329 ----- 1.806 3.896 -0.170 RESID 59 (R): -1.197 -0.194 ----- 0.126 -0.136 0.437 RESID 60 (S): -1.038 -0.393 ----- 0.866 -0.451 0.797 RESID 61 (D): -2.754 0.225 ----- -2.588 -0.989 0.168 RESID 62 (Q): 1.646 0.009 ----- 0.293 0.547 -0.090 RESID 63 (P): ----- 0.086 ----- ----- 0.420 ----- RESID 64 (D): -0.726 -0.080 ----- 0.889 -0.259 0.118 RESID 65 (K): 0.001 -0.157 ----- 1.292 -0.595 -0.164 RESID 66 (L): 1.609 0.216 ----- 0.267 1.611 -0.210 RESID 67 (I): -1.968 0.112 ----- -0.156 3.450 0.460 RESID 68 (P): ----- -0.030 ----- ----- 0.428 ----- RESID 69 (Q): 0.423 -0.497 ----- -0.125 0.242 -0.067 RESID 70 (W): -3.855 -0.001 ----- -0.248 -0.255 -0.920 RESID 71 (E): 0.328 -0.198 ----- -0.815 0.883 0.078 RESID 72 (I): -0.118 -0.722 ----- 0.419 -0.034 -0.852 RESID 73 (F): -1.290 -0.045 ----- -1.211 -0.328 -0.618 RESID 74 (S): -0.466 0.006 ----- -1.657 -0.132 -0.298 DATA CS_STAT_INFO N RMS: 3.173 ppm Count: 64 Average Difference: 1.173 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 65 Average Difference: -0.010 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 69 Average Difference: -0.043 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.609 ppm Count: 65 Average Difference: -0.903 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 64 Average Difference: -0.047 +/- 0.451 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.533 -0.243 RESID 2 (A): CA 53.589 53.589 52.091 1.498 RESID 2 (A): CB 19.556 19.556 17.838 1.718 RESID 5 (D): N 116.992 116.992 120.101 -3.109 RESID 5 (D): HA 4.622 4.622 4.655 -0.033 RESID 5 (D): CA 54.508 54.508 53.563 0.945 RESID 5 (D): CB 41.375 41.375 41.264 0.111 RESID 5 (D): H 8.372 8.372 8.162 0.210 RESID 6 (A): N 124.275 124.275 129.859 -5.584 RESID 6 (A): HA 4.582 4.582 4.616 -0.034 RESID 6 (A): CA 48.068 48.068 49.933 -1.865 RESID 6 (A): CB 18.765 18.765 18.756 0.009 RESID 6 (A): H 7.984 7.984 8.321 -0.337 RESID 7 (P): HA 4.486 4.486 4.534 -0.048 RESID 7 (P): CA 63.406 63.406 62.241 1.165 RESID 7 (P): CB 32.491 32.491 32.421 0.070 RESID 8 (S): N 115.947 115.947 116.069 -0.122 RESID 8 (S): HA 4.483 4.483 4.399 0.084 RESID 8 (S): CA 58.635 58.635 58.952 -0.317 RESID 8 (S): CB 64.447 64.447 62.776 1.671 RESID 8 (S): H 8.424 8.424 8.408 0.016 RESID 9 (G): N 109.902 109.902 113.686 -3.784 RESID 9 (G): CA 45.804 45.804 45.095 0.709 RESID 9 (G): H 8.352 8.352 8.340 0.012 RESID 10 (E): N 119.364 119.364 122.348 -2.984 RESID 10 (E): HA 4.808 4.808 4.661 0.147 RESID 10 (E): CA 53.481 53.481 52.807 0.673 RESID 10 (E): CB 30.956 30.956 31.129 -0.173 RESID 10 (E): H 8.071 8.071 8.228 -0.157 RESID 11 (P): HA 5.012 5.012 4.818 0.194 RESID 11 (P): CA 63.350 63.350 62.626 0.724 RESID 11 (P): CB 34.176 34.176 31.467 2.709 RESID 12 (D): N 122.007 122.007 123.877 -1.870 RESID 12 (D): HA 5.030 5.030 4.657 0.373 RESID 12 (D): CA 53.249 53.249 53.691 -0.442 RESID 12 (D): CB 45.006 45.006 42.910 2.096 RESID 12 (D): H 9.396 9.396 8.299 1.097 RESID 13 (V): N 120.517 120.517 122.583 -2.066 RESID 13 (V): HA 5.090 5.090 4.564 0.526 RESID 13 (V): CA 59.653 59.653 60.299 -0.646 RESID 13 (V): CB 35.347 35.347 34.407 0.940 RESID 13 (V): H 8.402 8.402 8.248 0.154 RESID 14 (T): N 122.388 122.388 126.305 -3.917 RESID 14 (T): HA 4.465 4.465 4.374 0.091 RESID 14 (T): CA 61.591 61.591 62.142 -0.551 RESID 14 (T): CB 71.537 71.537 68.373 3.164 RESID 14 (T): H 8.397 8.397 8.912 -0.515 RESID 15 (I): N 125.929 125.929 128.807 -2.878 RESID 15 (I): HA 4.882 4.882 4.151 0.731 RESID 15 (I): CA 60.655 60.655 61.342 -0.687 RESID 15 (I): CB 40.004 40.004 37.400 2.604 RESID 15 (I): H 8.628 8.628 8.563 0.065 RESID 16 (R): N 125.332 125.332 128.646 -3.314 RESID 16 (R): HA 4.662 4.662 4.732 -0.070 RESID 16 (R): CA 54.731 54.731 53.810 0.920 RESID 16 (R): CB 33.731 33.731 33.919 -0.188 RESID 16 (R): H 9.057 9.057 8.636 0.421 RESID 17 (Q): N 121.044 121.044 118.767 2.277 RESID 17 (Q): HA 4.803 4.803 4.789 0.014 RESID 17 (Q): CA 55.241 55.241 55.223 0.018 RESID 17 (Q): CB 30.461 30.461 31.850 -1.389 RESID 17 (Q): H 8.508 8.508 8.485 0.023 RESID 18 (E): N 125.409 125.409 125.869 -0.460 RESID 18 (E): HA 4.529 4.529 4.517 0.012 RESID 18 (E): CA 55.018 55.018 54.674 0.344 RESID 18 (E): CB 31.654 31.654 29.386 2.268 RESID 18 (E): H 8.394 8.394 8.657 -0.263 RESID 19 (G): N 114.286 114.286 115.940 -1.654 RESID 19 (G): CA 47.887 47.887 46.588 1.299 RESID 19 (G): H 8.804 8.804 8.411 0.393 RESID 20 (D): N 124.137 124.137 124.795 -0.658 RESID 20 (D): HA 4.536 4.536 4.788 -0.252 RESID 20 (D): CA 54.019 54.019 53.946 0.073 RESID 20 (D): CB 41.053 41.053 41.630 -0.577 RESID 20 (D): H 8.519 8.519 8.286 0.233 RESID 21 (K): N 116.711 116.711 119.929 -3.218 RESID 21 (K): HA 4.648 4.648 4.861 -0.213 RESID 21 (K): CA 55.468 55.468 54.519 0.949 RESID 21 (K): CB 34.941 34.941 33.032 1.909 RESID 21 (K): H 7.696 7.696 7.373 0.323 RESID 22 (T): N 118.655 118.655 123.521 -4.866 RESID 22 (T): HA 4.541 4.541 4.450 0.091 RESID 22 (T): CA 62.936 62.936 63.110 -0.174 RESID 22 (T): CB 70.275 70.275 68.728 1.546 RESID 22 (T): H 7.994 7.994 8.747 -0.753 RESID 23 (I): N 126.114 126.114 129.514 -3.400 RESID 23 (I): HA 4.699 4.699 4.043 0.656 RESID 23 (I): CA 59.119 59.119 60.750 -1.631 RESID 23 (I): CB 40.729 40.729 37.313 3.416 RESID 23 (I): H 8.957 8.957 8.668 0.289 RESID 24 (Q): N 123.560 123.560 128.253 -4.693 RESID 24 (Q): HA 5.121 5.121 4.510 0.611 RESID 24 (Q): CA 53.653 53.653 54.758 -1.105 RESID 24 (Q): CB 30.573 30.573 29.019 1.554 RESID 24 (Q): H 8.932 8.932 8.829 0.103 RESID 25 (E): N 122.651 122.651 125.279 -2.628 RESID 25 (E): HA 4.462 4.462 4.508 -0.046 RESID 25 (E): CA 55.548 55.548 55.218 0.330 RESID 25 (E): CB 32.644 32.644 30.226 2.418 RESID 25 (E): H 8.987 8.987 8.912 0.075 RESID 26 (Y): N 124.044 124.044 126.539 -2.495 RESID 26 (Y): HA 4.756 4.756 4.596 0.160 RESID 26 (Y): CA 58.317 58.317 58.975 -0.658 RESID 26 (Y): CB 38.543 38.543 37.617 0.926 RESID 26 (Y): H 8.930 8.930 9.161 -0.231 RESID 27 (R): N 119.739 119.739 124.142 -4.403 RESID 27 (R): HA 5.657 5.657 5.470 0.187 RESID 27 (R): CA 53.860 53.860 54.628 -0.768 RESID 27 (R): CB 36.310 36.310 33.512 2.798 RESID 27 (R): H 8.496 8.496 9.189 -0.693 RESID 28 (V): N 115.698 115.698 122.488 -6.790 RESID 28 (V): HA 4.526 4.526 4.453 0.073 RESID 28 (V): CA 60.002 60.002 62.203 -2.201 RESID 28 (V): CB 34.889 34.889 33.364 1.526 RESID 28 (V): H 8.716 8.716 8.501 0.215 RESID 29 (N): N 128.827 128.827 117.625 11.202 RESID 29 (N): HA 4.309 4.309 4.803 -0.494 RESID 29 (N): CA 54.385 54.385 54.045 0.340 RESID 29 (N): CB 38.270 38.270 38.723 -0.453 RESID 29 (N): H 9.605 9.605 8.175 1.430 RESID 30 (G): N 103.111 103.111 109.096 -5.985 RESID 30 (G): CA 45.901 45.901 45.244 0.657 RESID 30 (G): H 8.784 8.784 8.427 0.357 RESID 31 (F): N 123.693 123.693 122.667 1.026 RESID 31 (F): HA 4.529 4.529 4.752 -0.223 RESID 31 (F): CA 57.924 57.924 56.861 1.063 RESID 31 (F): CB 40.207 40.207 40.878 -0.671 RESID 31 (F): H 8.191 8.191 7.787 0.404 RESID 32 (L): N 130.348 130.348 129.198 1.150 RESID 32 (L): HA 4.427 4.427 4.482 -0.055 RESID 32 (L): CA 55.517 55.517 53.810 1.707 RESID 32 (L): CB 42.468 42.468 42.132 0.336 RESID 32 (L): H 8.171 8.171 8.240 -0.069 RESID 33 (Y): N 124.923 124.923 121.355 3.568 RESID 33 (Y): HA 4.557 4.557 4.806 -0.249 RESID 33 (Y): CA 56.404 56.404 55.779 0.625 RESID 33 (Y): CB 39.131 39.131 39.743 -0.612 RESID 33 (Y): H 8.415 8.415 8.644 -0.229 RESID 34 (A): N 120.211 120.211 121.047 -0.836 RESID 34 (A): HA 5.528 5.528 5.152 0.376 RESID 34 (A): CA 52.196 52.196 52.082 0.114 RESID 34 (A): CB 22.633 22.633 21.666 0.967 RESID 34 (A): H 7.399 7.399 7.185 0.214 RESID 35 (I): N 118.197 118.197 122.901 -4.704 RESID 35 (I): HA 5.157 5.157 5.024 0.133 RESID 35 (I): CA 60.000 60.000 60.108 -0.108 RESID 35 (I): CB 43.639 43.639 41.545 2.094 RESID 35 (I): H 9.224 9.224 8.977 0.247 RESID 36 (K): N 127.872 127.872 128.793 -0.921 RESID 36 (K): HA 4.204 4.204 4.662 -0.458 RESID 36 (K): CA 55.245 55.245 54.481 0.764 RESID 36 (K): CB 36.092 36.092 33.948 2.144 RESID 36 (K): H 9.708 9.708 8.919 0.789 RESID 37 (V): N 128.005 128.005 127.778 0.227 RESID 37 (V): HA 4.043 4.043 4.020 0.023 RESID 37 (V): CA 61.840 61.840 61.761 0.079 RESID 37 (V): CB 32.523 32.523 32.087 0.436 RESID 37 (V): H 8.551 8.551 8.014 0.537 RESID 38 (V): N 125.034 125.034 126.385 -1.351 RESID 38 (V): HA 4.277 4.277 4.350 -0.073 RESID 38 (V): CA 59.287 59.287 58.282 1.005 RESID 38 (V): CB 32.568 32.568 31.222 1.346 RESID 38 (V): H 8.668 8.668 8.894 -0.226 RESID 39 (P): HA 4.565 4.565 4.901 -0.336 RESID 39 (P): CA 62.202 62.202 61.956 0.246 RESID 39 (P): CB 32.887 32.887 32.376 0.511 RESID 40 (K): N 121.622 121.622 122.782 -1.160 RESID 40 (K): HA 3.877 3.877 3.869 0.008 RESID 40 (K): CA 58.950 58.950 58.424 0.526 RESID 40 (K): CB 32.988 32.988 32.345 0.643 RESID 40 (K): H 8.275 8.275 8.494 -0.219 RESID 41 (H): N 114.012 114.012 117.320 -3.308 RESID 41 (H): HA 4.795 4.795 4.665 0.130 RESID 41 (H): CA 54.904 54.904 55.333 -0.429 RESID 41 (H): CB 30.835 30.835 29.474 1.361 RESID 41 (H): H 8.040 8.040 7.879 0.161 RESID 42 (G): N 109.068 109.068 111.208 -2.140 RESID 42 (G): CA 44.482 44.482 44.661 -0.179 RESID 42 (G): H 7.966 7.966 8.579 -0.613 RESID 43 (K): N 120.287 120.287 119.288 0.999 RESID 43 (K): HA 4.680 4.680 4.036 0.644 RESID 43 (K): CA 54.392 54.392 56.280 -1.888 RESID 43 (K): CB 33.511 33.511 31.893 1.618 RESID 43 (K): H 8.209 8.209 7.681 0.528 RESID 44 (P): HA 5.013 5.013 4.928 0.085 RESID 44 (P): CA 62.744 62.744 62.869 -0.125 RESID 44 (P): CB 33.747 33.747 32.104 1.643 RESID 45 (Y): N 115.140 115.140 117.504 -2.364 RESID 45 (Y): HA 4.897 4.897 4.717 0.180 RESID 45 (Y): CA 56.387 56.387 56.223 0.164 RESID 45 (Y): CB 40.574 40.574 40.107 0.467 RESID 45 (Y): H 8.176 8.176 8.201 -0.025 RESID 46 (F): N 115.001 115.001 118.315 -3.314 RESID 46 (F): HA 5.662 5.662 5.205 0.457 RESID 46 (F): CA 56.395 56.395 56.536 -0.141 RESID 46 (F): CB 43.736 43.736 42.022 1.714 RESID 46 (F): H 8.607 8.607 9.318 -0.711 RESID 47 (L): N 121.747 121.747 125.583 -3.836 RESID 47 (L): HA 5.339 5.339 5.249 0.090 RESID 47 (L): CA 54.116 54.116 53.926 0.190 RESID 47 (L): CB 44.357 44.357 44.388 -0.031 RESID 47 (L): H 9.631 9.631 9.204 0.427 RESID 48 (V): N 122.850 122.850 126.920 -4.070 RESID 48 (V): HA 4.476 4.476 4.468 0.008 RESID 48 (V): CA 61.559 61.559 61.347 0.211 RESID 48 (V): CB 35.232 35.232 33.746 1.486 RESID 48 (V): H 9.334 9.334 9.369 -0.035 RESID 49 (R): N 129.488 129.488 127.147 2.341 RESID 49 (R): HA 3.045 3.045 3.877 -0.832 RESID 49 (R): CA 56.623 56.623 55.622 1.001 RESID 49 (R): CB 31.326 31.326 29.117 2.209 RESID 49 (R): H 8.451 8.451 8.563 -0.112 RESID 50 (A): N 131.016 131.016 128.906 2.110 RESID 50 (A): HA 4.418 4.418 4.375 0.043 RESID 50 (A): CA 51.502 51.502 51.242 0.260 RESID 50 (A): CB 20.364 20.364 20.097 0.267 RESID 50 (A): H 8.524 8.524 7.915 0.609 RESID 51 (D): N 112.516 112.516 118.712 -6.196 RESID 51 (D): HA 4.413 4.413 4.393 0.020 RESID 51 (D): CA 54.301 54.301 54.625 -0.324 RESID 51 (D): CB 41.710 41.710 40.617 1.093 RESID 51 (D): H 8.597 8.597 8.251 0.346 RESID 52 (G): N 106.147 106.147 110.965 -4.818 RESID 52 (G): CA 45.499 45.499 44.340 1.159 RESID 52 (G): H 8.378 8.378 8.198 0.180 RESID 53 (S): N 115.000 115.000 117.357 -2.357 RESID 53 (S): HA 4.439 4.439 4.541 -0.102 RESID 53 (S): CA 60.282 60.282 58.109 2.173 RESID 53 (S): CB 64.175 64.175 63.265 0.910 RESID 53 (S): H 8.677 8.677 8.553 0.124 RESID 54 (D): N 119.220 119.220 121.005 -1.785 RESID 54 (D): HA 4.595 4.595 4.504 0.091 RESID 54 (D): CA 55.689 55.689 55.398 0.291 RESID 54 (D): CB 41.326 41.326 41.061 0.265 RESID 54 (D): H 8.364 8.364 8.053 0.311 RESID 55 (G): N 107.460 107.460 107.980 -0.520 RESID 55 (G): CA 47.210 47.210 44.517 2.693 RESID 55 (G): H 7.801 7.801 8.414 -0.613 RESID 56 (N): N 116.076 116.076 118.566 -2.490 RESID 56 (N): HA 4.997 4.997 5.517 -0.520 RESID 56 (N): CA 53.235 53.235 52.173 1.062 RESID 56 (N): CB 41.540 41.540 40.590 0.950 RESID 56 (N): H 7.919 7.919 7.742 0.176 RESID 57 (F): N 118.405 118.405 122.669 -4.264 RESID 57 (F): HA 5.043 5.043 5.276 -0.233 RESID 57 (F): CA 56.786 56.786 56.510 0.276 RESID 57 (F): CB 44.374 44.374 44.178 0.196 RESID 57 (F): H 9.203 9.203 9.177 0.026 RESID 58 (I): N 118.503 118.503 119.207 -0.704 RESID 58 (I): HA 4.507 4.507 4.588 -0.081 RESID 58 (I): CA 60.493 60.493 59.036 1.457 RESID 58 (I): CB 42.447 42.447 39.936 2.511 RESID 58 (I): H 9.222 9.222 9.236 -0.014 RESID 59 (R): N 126.283 126.283 128.028 -1.745 RESID 59 (R): HA 5.111 5.111 5.164 -0.053 RESID 59 (R): CA 55.839 55.839 55.344 0.495 RESID 59 (R): CB 32.157 32.157 32.013 0.145 RESID 59 (R): H 9.298 9.298 8.957 0.341 RESID 60 (S): N 119.913 119.913 124.047 -4.134 RESID 60 (S): HA 3.887 3.887 4.294 -0.407 RESID 60 (S): CA 62.373 62.373 61.365 1.008 RESID 60 (S): CB 62.777 62.777 63.376 -0.599 RESID 60 (S): H 9.698 9.698 9.472 0.226 RESID 61 (D): N 117.504 117.504 120.705 -3.201 RESID 61 (D): HA 4.764 4.764 4.542 0.222 RESID 61 (D): CA 53.789 53.789 56.152 -2.363 RESID 61 (D): CB 40.082 40.082 41.339 -1.257 RESID 61 (D): H 8.769 8.769 8.763 0.006 RESID 62 (Q): N 118.595 118.595 116.740 1.855 RESID 62 (Q): HA 4.779 4.779 4.782 -0.003 RESID 62 (Q): CA 54.066 54.066 52.630 1.436 RESID 62 (Q): CB 30.309 30.309 29.345 0.964 RESID 62 (Q): H 7.467 7.467 7.715 -0.248 RESID 63 (P): HA 4.662 4.662 4.757 -0.095 RESID 63 (P): CB 32.293 32.293 30.862 1.431 RESID 64 (D): N 116.697 116.697 120.016 -3.319 RESID 64 (D): HA 4.662 4.662 4.643 0.019 RESID 64 (D): CA 54.449 54.449 54.329 0.120 RESID 64 (D): CB 41.201 41.201 42.910 -1.709 RESID 64 (D): H 8.389 8.389 8.231 0.158 RESID 65 (K): N 119.781 119.781 120.062 -0.281 RESID 65 (K): HA 4.547 4.547 4.514 0.033 RESID 65 (K): CA 55.469 55.469 55.506 -0.037 RESID 65 (K): CB 34.796 34.796 33.790 1.006 RESID 65 (K): H 7.592 7.592 7.543 0.049 RESID 66 (L): N 125.131 125.131 121.121 4.010 RESID 66 (L): HA 4.708 4.708 4.476 0.232 RESID 66 (L): CA 54.496 54.496 54.380 0.116 RESID 66 (L): CB 44.010 44.010 43.336 0.674 RESID 66 (L): H 8.300 8.300 8.285 0.015 RESID 67 (I): N 124.524 124.524 124.363 0.161 RESID 67 (I): HA 4.447 4.447 4.486 -0.039 RESID 67 (I): CA 57.824 57.824 56.619 1.205 RESID 67 (I): CB 40.744 40.744 37.513 3.231 RESID 67 (I): H 9.427 9.427 9.014 0.413 RESID 68 (P): HA 4.649 4.649 4.461 0.188 RESID 68 (P): CB 32.644 32.644 31.964 0.680 RESID 69 (Q): N 119.126 119.126 120.020 -0.894 RESID 69 (Q): HA 3.730 3.730 3.919 -0.189 RESID 69 (Q): CA 59.447 59.447 59.862 -0.416 RESID 69 (Q): CB 28.819 28.819 28.783 0.036 RESID 69 (Q): H 8.386 8.386 8.300 0.086 RESID 70 (W): N 112.076 112.076 114.720 -2.644 RESID 70 (W): HA 4.525 4.525 3.368 1.157 RESID 70 (W): CA 58.197 58.197 57.662 0.535 RESID 70 (W): CB 28.016 28.016 28.185 -0.169 RESID 70 (W): H 6.972 6.972 7.659 -0.687 RESID 71 (E): N 119.388 119.388 117.704 1.684 RESID 71 (E): HA 4.249 4.249 4.187 0.062 RESID 71 (E): CA 56.654 56.654 56.800 -0.146 RESID 71 (E): CB 30.938 30.938 30.537 0.401 RESID 71 (E): H 7.386 7.386 6.926 0.460 RESID 72 (I): N 115.759 115.759 117.452 -1.693 RESID 72 (I): HA 3.324 3.324 3.712 -0.388 RESID 72 (I): CA 64.205 64.205 63.753 0.452 RESID 72 (I): CB 38.012 38.012 38.190 -0.178 RESID 72 (I): H 6.754 6.754 7.157 -0.403 RESID 73 (F): N 115.942 115.942 116.021 -0.079 RESID 73 (F): HA 4.248 4.248 4.351 -0.103 RESID 73 (F): CA 56.514 56.514 55.479 1.035 RESID 73 (F): CB 38.479 38.479 37.665 0.814 RESID 73 (F): H 7.388 7.388 7.196 0.192 RESID 74 (S): N 114.787 114.787 115.810 -1.023 RESID 74 (S): HA 4.358 4.358 4.404 -0.046 RESID 74 (S): CA 58.265 58.265 58.350 -0.085 RESID 74 (S): CB 63.783 63.783 62.983 0.800 RESID 74 (S): H 7.203 7.203 7.571 -0.368 N HA C CA CB H RESID 5 (D): -3.109 -0.033 ----- 0.945 0.111 0.210 RESID 6 (A): -5.584 -0.034 ----- -1.865 0.009 -0.337 RESID 7 (P): ----- -0.048 ----- 1.165 0.070 ----- RESID 8 (S): -0.122 0.084 ----- -0.317 1.671 0.016 RESID 9 (G): -3.784 ----- ----- 0.709 ----- 0.012 RESID 10 (E): -2.984 0.147 ----- 0.673 -0.173 -0.157 RESID 11 (P): ----- 0.194 ----- 0.724 2.709 ----- RESID 12 (D): -1.870 0.373 ----- -0.442 2.096 1.097 RESID 13 (V): -2.066 0.526 ----- -0.646 0.940 0.154 RESID 14 (T): -3.917 0.091 ----- -0.551 3.164 -0.515 RESID 15 (I): -2.878 0.731 ----- -0.687 2.604 0.065 RESID 16 (R): -3.314 -0.070 ----- 0.920 -0.188 0.421 RESID 17 (Q): 2.277 0.014 ----- 0.018 -1.389 0.023 RESID 18 (E): -0.460 0.012 ----- 0.344 2.268 -0.263 RESID 19 (G): -1.654 ----- ----- 1.299 ----- 0.393 RESID 20 (D): -0.658 -0.252 ----- 0.073 -0.577 0.233 RESID 21 (K): -3.218 -0.213 ----- 0.949 1.909 0.323 RESID 22 (T): -4.866 0.091 ----- -0.174 1.546 -0.753 RESID 23 (I): -3.400 0.656 ----- -1.631 3.416 0.289 RESID 24 (Q): -4.693 0.611 ----- -1.105 1.554 0.103 RESID 25 (E): -2.628 -0.046 ----- 0.330 2.418 0.075 RESID 26 (Y): -2.495 0.160 ----- -0.658 0.926 -0.231 RESID 27 (R): -4.403 0.187 ----- -0.768 2.798 -0.693 RESID 28 (V): -6.790 0.073 ----- -2.201 1.526 0.215 RESID 29 (N): 11.202 -0.494 ----- 0.340 -0.453 1.430 RESID 30 (G): -5.985 ----- ----- 0.657 ----- 0.357 RESID 31 (F): 1.026 -0.223 ----- 1.063 -0.671 0.404 RESID 32 (L): 1.150 -0.055 ----- 1.707 0.336 -0.069 RESID 33 (Y): 3.568 -0.249 ----- 0.625 -0.612 -0.229 RESID 34 (A): -0.836 0.376 ----- 0.114 0.967 0.214 RESID 35 (I): -4.704 0.133 ----- -0.108 2.094 0.247 RESID 36 (K): -0.921 -0.458 ----- 0.764 2.144 0.789 RESID 37 (V): 0.227 0.023 ----- 0.079 0.436 0.537 RESID 38 (V): -1.351 -0.073 ----- 1.005 1.346 -0.226 RESID 39 (P): ----- -0.336 ----- 0.246 0.511 ----- RESID 40 (K): -1.160 0.008 ----- 0.526 0.643 -0.219 RESID 41 (H): -3.308 0.130 ----- -0.429 1.361 0.161 RESID 42 (G): -2.140 ----- ----- -0.179 ----- -0.613 RESID 43 (K): 0.999 0.644 ----- -1.888 1.618 0.528 RESID 44 (P): ----- 0.085 ----- -0.125 1.643 ----- RESID 45 (Y): -2.364 0.180 ----- 0.164 0.467 -0.025 RESID 46 (F): -3.314 0.457 ----- -0.141 1.714 -0.711 RESID 47 (L): -3.836 0.090 ----- 0.190 -0.031 0.427 RESID 48 (V): -4.070 0.008 ----- 0.211 1.486 -0.035 RESID 49 (R): 2.341 -0.832 ----- 1.001 2.209 -0.112 RESID 50 (A): 2.110 0.043 ----- 0.260 0.267 0.609 RESID 51 (D): -6.196 0.020 ----- -0.324 1.093 0.346 RESID 52 (G): -4.818 ----- ----- 1.159 ----- 0.180 RESID 53 (S): -2.357 -0.102 ----- 2.173 0.910 0.124 RESID 54 (D): -1.785 0.091 ----- 0.291 0.265 0.311 RESID 55 (G): -0.520 ----- ----- 2.693 ----- -0.613 RESID 56 (N): -2.490 -0.520 ----- 1.062 0.950 0.176 RESID 57 (F): -4.264 -0.233 ----- 0.276 0.196 0.026 RESID 58 (I): -0.704 -0.081 ----- 1.457 2.511 -0.014 RESID 59 (R): -1.745 -0.053 ----- 0.495 0.145 0.341 RESID 60 (S): -4.134 -0.407 ----- 1.008 -0.599 0.226 RESID 61 (D): -3.201 0.222 ----- -2.363 -1.257 0.006 RESID 62 (Q): 1.855 -0.003 ----- 1.436 0.964 -0.248 RESID 63 (P): ----- -0.095 ----- ----- 1.431 ----- RESID 64 (D): -3.319 0.019 ----- 0.120 -1.709 0.158 RESID 65 (K): -0.281 0.033 ----- -0.037 1.006 0.049 RESID 66 (L): 4.010 0.232 ----- 0.116 0.674 0.015 RESID 67 (I): 0.161 -0.039 ----- 1.205 3.231 0.413 RESID 68 (P): ----- 0.188 ----- ----- 0.680 ----- RESID 69 (Q): -0.894 -0.189 ----- -0.416 0.036 0.086 RESID 70 (W): -2.644 1.157 ----- 0.535 -0.169 -0.687 RESID 71 (E): 1.684 0.062 ----- -0.146 0.401 0.460 RESID 72 (I): -1.693 -0.388 ----- 0.452 -0.178 -0.403 RESID 73 (F): -0.079 -0.103 ----- 1.035 0.814 0.192 RESID 74 (S): -1.023 -0.046 ----- -0.085 0.800 -0.368 DATA CS_STAT_INFO N RMS: 3.331 ppm Count: 64 Average Difference: 1.694 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 65 Average Difference: -0.034 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 69 Average Difference: -0.244 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 1.478 ppm Count: 65 Average Difference: -0.935 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 64 Average Difference: -0.077 +/- 0.408 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.439 -0.149 RESID 2 (A): CA 53.589 53.589 52.127 1.462 RESID 2 (A): CB 19.556 19.556 20.196 -0.640 RESID 5 (D): N 116.992 116.992 121.698 -4.706 RESID 5 (D): HA 4.622 4.622 4.779 -0.157 RESID 5 (D): CA 54.508 54.508 53.594 0.914 RESID 5 (D): CB 41.375 41.375 42.121 -0.746 RESID 5 (D): H 8.372 8.372 8.555 -0.183 RESID 6 (A): N 124.275 124.275 124.113 0.162 RESID 6 (A): HA 4.582 4.582 4.603 -0.021 RESID 6 (A): CA 48.068 48.068 50.507 -2.439 RESID 6 (A): CB 18.765 18.765 18.996 -0.231 RESID 6 (A): H 7.984 7.984 8.285 -0.301 RESID 7 (P): HA 4.486 4.486 4.517 -0.031 RESID 7 (P): CA 63.406 63.406 62.174 1.232 RESID 7 (P): CB 32.491 32.491 32.410 0.081 RESID 8 (S): N 115.947 115.947 115.818 0.129 RESID 8 (S): HA 4.483 4.483 4.292 0.191 RESID 8 (S): CA 58.635 58.635 59.306 -0.671 RESID 8 (S): CB 64.447 64.447 63.620 0.827 RESID 8 (S): H 8.424 8.424 8.223 0.201 RESID 9 (G): N 109.902 109.902 112.449 -2.547 RESID 9 (G): CA 45.804 45.804 44.988 0.816 RESID 9 (G): H 8.352 8.352 8.574 -0.222 RESID 10 (E): N 119.364 119.364 121.081 -1.717 RESID 10 (E): HA 4.808 4.808 4.628 0.180 RESID 10 (E): CA 53.481 53.481 53.127 0.354 RESID 10 (E): CB 30.956 30.956 29.791 1.165 RESID 10 (E): H 8.071 8.071 8.367 -0.296 RESID 11 (P): HA 5.012 5.012 4.896 0.116 RESID 11 (P): CA 63.350 63.350 62.351 0.999 RESID 11 (P): CB 34.176 34.176 31.983 2.193 RESID 12 (D): N 122.007 122.007 124.371 -2.364 RESID 12 (D): HA 5.030 5.030 4.601 0.429 RESID 12 (D): CA 53.249 53.249 53.475 -0.226 RESID 12 (D): CB 45.006 45.006 42.581 2.425 RESID 12 (D): H 9.396 9.396 8.197 1.199 RESID 13 (V): N 120.517 120.517 122.633 -2.116 RESID 13 (V): HA 5.090 5.090 4.160 0.930 RESID 13 (V): CA 59.653 59.653 60.878 -1.225 RESID 13 (V): CB 35.347 35.347 32.918 2.429 RESID 13 (V): H 8.402 8.402 8.433 -0.031 RESID 14 (T): N 122.388 122.388 126.806 -4.418 RESID 14 (T): HA 4.465 4.465 4.331 0.134 RESID 14 (T): CA 61.591 61.591 62.371 -0.780 RESID 14 (T): CB 71.537 71.537 68.208 3.329 RESID 14 (T): H 8.397 8.397 8.954 -0.557 RESID 15 (I): N 125.929 125.929 128.505 -2.576 RESID 15 (I): HA 4.882 4.882 3.934 0.948 RESID 15 (I): CA 60.655 60.655 61.528 -0.873 RESID 15 (I): CB 40.004 40.004 37.114 2.889 RESID 15 (I): H 8.628 8.628 8.412 0.215 RESID 16 (R): N 125.332 125.332 128.989 -3.657 RESID 16 (R): HA 4.662 4.662 4.679 -0.017 RESID 16 (R): CA 54.731 54.731 53.023 1.708 RESID 16 (R): CB 33.731 33.731 32.591 1.140 RESID 16 (R): H 9.057 9.057 8.484 0.573 RESID 17 (Q): N 121.044 121.044 119.618 1.426 RESID 17 (Q): HA 4.803 4.803 4.717 0.086 RESID 17 (Q): CA 55.241 55.241 55.285 -0.044 RESID 17 (Q): CB 30.461 30.461 31.032 -0.571 RESID 17 (Q): H 8.508 8.508 8.544 -0.036 RESID 18 (E): N 125.409 125.409 124.888 0.521 RESID 18 (E): HA 4.529 4.529 4.419 0.110 RESID 18 (E): CA 55.018 55.018 54.945 0.073 RESID 18 (E): CB 31.654 31.654 28.778 2.876 RESID 18 (E): H 8.394 8.394 8.399 -0.005 RESID 19 (G): N 114.286 114.286 116.748 -2.462 RESID 19 (G): CA 47.887 47.887 46.336 1.551 RESID 19 (G): H 8.804 8.804 8.441 0.363 RESID 20 (D): N 124.137 124.137 126.335 -2.198 RESID 20 (D): HA 4.536 4.536 4.855 -0.319 RESID 20 (D): CA 54.019 54.019 53.943 0.076 RESID 20 (D): CB 41.053 41.053 40.856 0.197 RESID 20 (D): H 8.519 8.519 8.308 0.211 RESID 21 (K): N 116.711 116.711 119.001 -2.290 RESID 21 (K): HA 4.648 4.648 5.181 -0.533 RESID 21 (K): CA 55.468 55.468 54.787 0.681 RESID 21 (K): CB 34.941 34.941 35.181 -0.240 RESID 21 (K): H 7.696 7.696 7.480 0.216 RESID 22 (T): N 118.655 118.655 122.242 -3.587 RESID 22 (T): HA 4.541 4.541 4.638 -0.097 RESID 22 (T): CA 62.936 62.936 63.199 -0.263 RESID 22 (T): CB 70.275 70.275 68.578 1.697 RESID 22 (T): H 7.994 7.994 8.540 -0.546 RESID 23 (I): N 126.114 126.114 129.684 -3.570 RESID 23 (I): HA 4.699 4.699 4.124 0.575 RESID 23 (I): CA 59.119 59.119 60.848 -1.729 RESID 23 (I): CB 40.729 40.729 37.031 3.698 RESID 23 (I): H 8.957 8.957 8.556 0.401 RESID 24 (Q): N 123.560 123.560 128.382 -4.822 RESID 24 (Q): HA 5.121 5.121 4.699 0.422 RESID 24 (Q): CA 53.653 53.653 54.539 -0.886 RESID 24 (Q): CB 30.573 30.573 29.094 1.479 RESID 24 (Q): H 8.932 8.932 8.927 0.005 RESID 25 (E): N 122.651 122.651 125.131 -2.480 RESID 25 (E): HA 4.462 4.462 4.512 -0.050 RESID 25 (E): CA 55.548 55.548 55.344 0.203 RESID 25 (E): CB 32.644 32.644 30.218 2.426 RESID 25 (E): H 8.987 8.987 8.936 0.051 RESID 26 (Y): N 124.044 124.044 126.914 -2.870 RESID 26 (Y): HA 4.756 4.756 4.369 0.387 RESID 26 (Y): CA 58.317 58.317 59.001 -0.684 RESID 26 (Y): CB 38.543 38.543 37.084 1.459 RESID 26 (Y): H 8.930 8.930 9.149 -0.219 RESID 27 (R): N 119.739 119.739 124.013 -4.274 RESID 27 (R): HA 5.657 5.657 5.402 0.255 RESID 27 (R): CA 53.860 53.860 54.545 -0.685 RESID 27 (R): CB 36.310 36.310 33.123 3.187 RESID 27 (R): H 8.496 8.496 8.479 0.017 RESID 28 (V): N 115.698 115.698 124.288 -8.590 RESID 28 (V): HA 4.526 4.526 4.338 0.188 RESID 28 (V): CA 60.002 60.002 64.198 -4.196 RESID 28 (V): CB 34.889 34.889 33.023 1.866 RESID 28 (V): H 8.716 8.716 8.300 0.416 RESID 29 (N): N 128.827 128.827 119.344 9.483 RESID 29 (N): HA 4.309 4.309 4.908 -0.599 RESID 29 (N): CA 54.385 54.385 53.192 1.193 RESID 29 (N): CB 38.270 38.270 37.488 0.782 RESID 29 (N): H 9.605 9.605 8.482 1.123 RESID 30 (G): N 103.111 103.111 108.249 -5.138 RESID 30 (G): CA 45.901 45.901 45.814 0.087 RESID 30 (G): H 8.784 8.784 8.579 0.205 RESID 31 (F): N 123.693 123.693 120.370 3.323 RESID 31 (F): HA 4.529 4.529 4.830 -0.300 RESID 31 (F): CA 57.924 57.924 56.602 1.322 RESID 31 (F): CB 40.207 40.207 41.517 -1.310 RESID 31 (F): H 8.191 8.191 7.663 0.528 RESID 32 (L): N 130.348 130.348 129.422 0.926 RESID 32 (L): HA 4.427 4.427 4.592 -0.165 RESID 32 (L): CA 55.517 55.517 54.101 1.416 RESID 32 (L): CB 42.468 42.468 42.048 0.420 RESID 32 (L): H 8.171 8.171 8.454 -0.283 RESID 33 (Y): N 124.923 124.923 121.362 3.561 RESID 33 (Y): HA 4.557 4.557 4.746 -0.189 RESID 33 (Y): CA 56.404 56.404 56.359 0.045 RESID 33 (Y): CB 39.131 39.131 40.364 -1.232 RESID 33 (Y): H 8.415 8.415 8.282 0.133 RESID 34 (A): N 120.211 120.211 120.809 -0.598 RESID 34 (A): HA 5.528 5.528 5.164 0.364 RESID 34 (A): CA 52.196 52.196 51.400 0.796 RESID 34 (A): CB 22.633 22.633 22.077 0.556 RESID 34 (A): H 7.399 7.399 7.093 0.306 RESID 35 (I): N 118.197 118.197 122.514 -4.317 RESID 35 (I): HA 5.157 5.157 5.195 -0.038 RESID 35 (I): CA 60.000 60.000 60.175 -0.175 RESID 35 (I): CB 43.639 43.639 42.252 1.387 RESID 35 (I): H 9.224 9.224 8.800 0.424 RESID 36 (K): N 127.872 127.872 129.360 -1.488 RESID 36 (K): HA 4.204 4.204 4.654 -0.450 RESID 36 (K): CA 55.245 55.245 55.044 0.201 RESID 36 (K): CB 36.092 36.092 33.892 2.200 RESID 36 (K): H 9.708 9.708 9.032 0.676 RESID 37 (V): N 128.005 128.005 128.796 -0.791 RESID 37 (V): HA 4.043 4.043 5.028 -0.985 RESID 37 (V): CA 61.840 61.840 59.836 2.004 RESID 37 (V): CB 32.523 32.523 34.304 -1.781 RESID 37 (V): H 8.551 8.551 8.167 0.384 RESID 38 (V): N 125.034 125.034 129.488 -4.454 RESID 38 (V): HA 4.277 4.277 4.480 -0.203 RESID 38 (V): CA 59.287 59.287 58.097 1.190 RESID 38 (V): CB 32.568 32.568 31.433 1.135 RESID 38 (V): H 8.668 8.668 8.993 -0.325 RESID 39 (P): HA 4.565 4.565 4.983 -0.418 RESID 39 (P): CA 62.202 62.202 62.056 0.145 RESID 39 (P): CB 32.887 32.887 32.478 0.409 RESID 40 (K): N 121.622 121.622 120.925 0.697 RESID 40 (K): HA 3.877 3.877 3.969 -0.092 RESID 40 (K): CA 58.950 58.950 58.676 0.274 RESID 40 (K): CB 32.988 32.988 32.497 0.491 RESID 40 (K): H 8.275 8.275 8.735 -0.460 RESID 41 (H): N 114.012 114.012 118.520 -4.508 RESID 41 (H): HA 4.795 4.795 4.613 0.182 RESID 41 (H): CA 54.904 54.904 55.851 -0.947 RESID 41 (H): CB 30.835 30.835 28.489 2.346 RESID 41 (H): H 8.040 8.040 8.057 -0.017 RESID 42 (G): N 109.068 109.068 113.273 -4.205 RESID 42 (G): CA 44.482 44.482 44.662 -0.180 RESID 42 (G): H 7.966 7.966 8.030 -0.064 RESID 43 (K): N 120.287 120.287 121.840 -1.553 RESID 43 (K): HA 4.680 4.680 4.755 -0.075 RESID 43 (K): CA 54.392 54.392 53.542 0.850 RESID 43 (K): CB 33.511 33.511 34.719 -1.208 RESID 43 (K): H 8.209 8.209 8.294 -0.085 RESID 44 (P): HA 5.013 5.013 4.788 0.225 RESID 44 (P): CA 62.744 62.744 62.808 -0.064 RESID 44 (P): CB 33.747 33.747 32.079 1.668 RESID 45 (Y): N 115.140 115.140 120.117 -4.977 RESID 45 (Y): HA 4.897 4.897 4.877 0.020 RESID 45 (Y): CA 56.387 56.387 54.752 1.635 RESID 45 (Y): CB 40.574 40.574 40.670 -0.096 RESID 45 (Y): H 8.176 8.176 8.332 -0.156 RESID 46 (F): N 115.001 115.001 118.990 -3.989 RESID 46 (F): HA 5.662 5.662 5.082 0.580 RESID 46 (F): CA 56.395 56.395 57.079 -0.684 RESID 46 (F): CB 43.736 43.736 40.780 2.956 RESID 46 (F): H 8.607 8.607 9.425 -0.818 RESID 47 (L): N 121.747 121.747 126.681 -4.934 RESID 47 (L): HA 5.339 5.339 5.098 0.241 RESID 47 (L): CA 54.116 54.116 53.746 0.370 RESID 47 (L): CB 44.357 44.357 43.467 0.890 RESID 47 (L): H 9.631 9.631 9.336 0.295 RESID 48 (V): N 122.850 122.850 127.337 -4.487 RESID 48 (V): HA 4.476 4.476 4.450 0.026 RESID 48 (V): CA 61.559 61.559 62.465 -0.906 RESID 48 (V): CB 35.232 35.232 32.963 2.269 RESID 48 (V): H 9.334 9.334 9.407 -0.073 RESID 49 (R): N 129.488 129.488 127.996 1.492 RESID 49 (R): HA 3.045 3.045 4.174 -1.129 RESID 49 (R): CA 56.623 56.623 53.622 3.001 RESID 49 (R): CB 31.326 31.326 31.386 -0.060 RESID 49 (R): H 8.451 8.451 8.791 -0.340 RESID 50 (A): N 131.016 131.016 130.181 0.835 RESID 50 (A): HA 4.418 4.418 4.398 0.020 RESID 50 (A): CA 51.502 51.502 51.193 0.309 RESID 50 (A): CB 20.364 20.364 19.784 0.580 RESID 50 (A): H 8.524 8.524 7.989 0.535 RESID 51 (D): N 112.516 112.516 117.568 -5.052 RESID 51 (D): HA 4.413 4.413 4.441 -0.028 RESID 51 (D): CA 54.301 54.301 54.821 -0.520 RESID 51 (D): CB 41.710 41.710 41.541 0.169 RESID 51 (D): H 8.597 8.597 8.339 0.258 RESID 52 (G): N 106.147 106.147 108.149 -2.002 RESID 52 (G): CA 45.499 45.499 45.605 -0.106 RESID 52 (G): H 8.378 8.378 8.605 -0.227 RESID 53 (S): N 115.000 115.000 115.046 -0.046 RESID 53 (S): HA 4.439 4.439 4.157 0.282 RESID 53 (S): CA 60.282 60.282 59.251 1.031 RESID 53 (S): CB 64.175 64.175 62.333 1.842 RESID 53 (S): H 8.677 8.677 8.014 0.663 RESID 54 (D): N 119.220 119.220 121.694 -2.474 RESID 54 (D): HA 4.595 4.595 4.535 0.060 RESID 54 (D): CA 55.689 55.689 56.230 -0.541 RESID 54 (D): CB 41.326 41.326 41.554 -0.228 RESID 54 (D): H 8.364 8.364 7.876 0.488 RESID 55 (G): N 107.460 107.460 104.169 3.291 RESID 55 (G): CA 47.210 47.210 44.994 2.216 RESID 55 (G): H 7.801 7.801 8.572 -0.771 RESID 56 (N): N 116.076 116.076 116.336 -0.260 RESID 56 (N): HA 4.997 4.997 5.726 -0.729 RESID 56 (N): CA 53.235 53.235 50.602 2.634 RESID 56 (N): CB 41.540 41.540 41.059 0.480 RESID 56 (N): H 7.919 7.919 7.677 0.242 RESID 57 (F): N 118.405 118.405 117.472 0.933 RESID 57 (F): HA 5.043 5.043 5.523 -0.480 RESID 57 (F): CA 56.786 56.786 56.288 0.498 RESID 57 (F): CB 44.374 44.374 44.044 0.330 RESID 57 (F): H 9.203 9.203 8.034 1.169 RESID 58 (I): N 118.503 118.503 120.830 -2.327 RESID 58 (I): HA 4.507 4.507 4.582 -0.075 RESID 58 (I): CA 60.493 60.493 58.749 1.744 RESID 58 (I): CB 42.447 42.447 38.915 3.532 RESID 58 (I): H 9.222 9.222 9.304 -0.082 RESID 59 (R): N 126.283 126.283 126.848 -0.565 RESID 59 (R): HA 5.111 5.111 5.256 -0.145 RESID 59 (R): CA 55.839 55.839 55.686 0.153 RESID 59 (R): CB 32.157 32.157 31.607 0.550 RESID 59 (R): H 9.298 9.298 8.819 0.479 RESID 60 (S): N 119.913 119.913 118.210 1.703 RESID 60 (S): HA 3.887 3.887 4.314 -0.427 RESID 60 (S): CA 62.373 62.373 61.032 1.341 RESID 60 (S): CB 62.777 62.777 63.618 -0.841 RESID 60 (S): H 9.698 9.698 9.006 0.692 RESID 61 (D): N 117.504 117.504 122.038 -4.534 RESID 61 (D): HA 4.764 4.764 4.396 0.368 RESID 61 (D): CA 53.789 53.789 56.790 -3.001 RESID 61 (D): CB 40.082 40.082 41.084 -1.002 RESID 61 (D): H 8.769 8.769 8.561 0.208 RESID 62 (Q): N 118.595 118.595 115.123 3.472 RESID 62 (Q): HA 4.779 4.779 4.745 0.034 RESID 62 (Q): CA 54.066 54.066 53.690 0.376 RESID 62 (Q): CB 30.309 30.309 29.177 1.132 RESID 62 (Q): H 7.467 7.467 8.088 -0.621 RESID 63 (P): HA 4.662 4.662 4.759 -0.097 RESID 63 (P): CB 32.293 32.293 32.028 0.265 RESID 64 (D): N 116.697 116.697 119.798 -3.101 RESID 64 (D): HA 4.662 4.662 4.534 0.128 RESID 64 (D): CA 54.449 54.449 54.994 -0.545 RESID 64 (D): CB 41.201 41.201 41.481 -0.280 RESID 64 (D): H 8.389 8.389 8.646 -0.257 RESID 65 (K): N 119.781 119.781 118.175 1.606 RESID 65 (K): HA 4.547 4.547 4.572 -0.025 RESID 65 (K): CA 55.469 55.469 54.823 0.646 RESID 65 (K): CB 34.796 34.796 33.938 0.858 RESID 65 (K): H 7.592 7.592 7.487 0.105 RESID 66 (L): N 125.131 125.131 120.220 4.911 RESID 66 (L): HA 4.708 4.708 4.712 -0.004 RESID 66 (L): CA 54.496 54.496 53.418 1.078 RESID 66 (L): CB 44.010 44.010 43.836 0.174 RESID 66 (L): H 8.300 8.300 8.307 -0.007 RESID 67 (I): N 124.524 124.524 124.717 -0.193 RESID 67 (I): HA 4.447 4.447 4.248 0.199 RESID 67 (I): CA 57.824 57.824 57.763 0.061 RESID 67 (I): CB 40.744 40.744 37.520 3.224 RESID 67 (I): H 9.427 9.427 8.990 0.437 RESID 68 (P): HA 4.649 4.649 4.260 0.389 RESID 68 (P): CB 32.644 32.644 32.166 0.478 RESID 69 (Q): N 119.126 119.126 117.845 1.281 RESID 69 (Q): HA 3.730 3.730 4.461 -0.731 RESID 69 (Q): CA 59.447 59.447 57.206 2.241 RESID 69 (Q): CB 28.819 28.819 29.125 -0.306 RESID 69 (Q): H 8.386 8.386 8.292 0.094 RESID 70 (W): N 112.076 112.076 116.470 -4.394 RESID 70 (W): HA 4.525 4.525 4.655 -0.130 RESID 70 (W): CA 58.197 58.197 57.494 0.703 RESID 70 (W): CB 28.016 28.016 29.128 -1.113 RESID 70 (W): H 6.972 6.972 7.437 -0.465 RESID 71 (E): N 119.388 119.388 120.742 -1.354 RESID 71 (E): HA 4.249 4.249 4.070 0.179 RESID 71 (E): CA 56.654 56.654 57.597 -0.943 RESID 71 (E): CB 30.938 30.938 29.262 1.676 RESID 71 (E): H 7.386 7.386 6.982 0.404 RESID 72 (I): N 115.759 115.759 115.599 0.160 RESID 72 (I): HA 3.324 3.324 3.691 -0.367 RESID 72 (I): CA 64.205 64.205 63.418 0.787 RESID 72 (I): CB 38.012 38.012 37.735 0.277 RESID 72 (I): H 6.754 6.754 7.108 -0.354 RESID 73 (F): N 115.942 115.942 114.220 1.722 RESID 73 (F): HA 4.248 4.248 5.240 -0.992 RESID 73 (F): CA 56.514 56.514 55.218 1.296 RESID 73 (F): CB 38.479 38.479 38.779 -0.299 RESID 73 (F): H 7.388 7.388 7.088 0.300 RESID 74 (S): N 114.787 114.787 116.543 -1.756 RESID 74 (S): HA 4.358 4.358 4.466 -0.108 RESID 74 (S): CA 58.265 58.265 59.983 -1.718 RESID 74 (S): CB 63.783 63.783 63.716 0.067 RESID 74 (S): H 7.203 7.203 7.491 -0.288 N HA C CA CB H RESID 5 (D): -4.706 -0.157 ----- 0.914 -0.746 -0.183 RESID 6 (A): 0.162 -0.021 ----- -2.439 -0.231 -0.301 RESID 7 (P): ----- -0.031 ----- 1.232 0.081 ----- RESID 8 (S): 0.129 0.191 ----- -0.671 0.827 0.201 RESID 9 (G): -2.547 ----- ----- 0.816 ----- -0.222 RESID 10 (E): -1.717 0.180 ----- 0.354 1.165 -0.296 RESID 11 (P): ----- 0.116 ----- 0.999 2.193 ----- RESID 12 (D): -2.364 0.429 ----- -0.226 2.425 1.199 RESID 13 (V): -2.116 0.930 ----- -1.225 2.429 -0.031 RESID 14 (T): -4.418 0.134 ----- -0.780 3.329 -0.557 RESID 15 (I): -2.576 0.948 ----- -0.873 2.889 0.215 RESID 16 (R): -3.657 -0.017 ----- 1.708 1.140 0.573 RESID 17 (Q): 1.426 0.086 ----- -0.044 -0.571 -0.036 RESID 18 (E): 0.521 0.110 ----- 0.073 2.876 -0.005 RESID 19 (G): -2.462 ----- ----- 1.551 ----- 0.363 RESID 20 (D): -2.198 -0.319 ----- 0.076 0.197 0.211 RESID 21 (K): -2.290 -0.533 ----- 0.681 -0.240 0.216 RESID 22 (T): -3.587 -0.097 ----- -0.263 1.697 -0.546 RESID 23 (I): -3.570 0.575 ----- -1.729 3.698 0.401 RESID 24 (Q): -4.822 0.422 ----- -0.886 1.479 0.005 RESID 25 (E): -2.480 -0.050 ----- 0.203 2.426 0.051 RESID 26 (Y): -2.870 0.387 ----- -0.684 1.459 -0.219 RESID 27 (R): -4.274 0.255 ----- -0.685 3.187 0.017 RESID 28 (V): -8.590 0.188 ----- -4.196 1.866 0.416 RESID 29 (N): 9.483 -0.599 ----- 1.193 0.782 1.123 RESID 30 (G): -5.138 ----- ----- 0.087 ----- 0.205 RESID 31 (F): 3.323 -0.300 ----- 1.322 -1.310 0.528 RESID 32 (L): 0.926 -0.165 ----- 1.416 0.420 -0.283 RESID 33 (Y): 3.561 -0.189 ----- 0.045 -1.232 0.133 RESID 34 (A): -0.598 0.364 ----- 0.796 0.556 0.306 RESID 35 (I): -4.317 -0.038 ----- -0.175 1.387 0.424 RESID 36 (K): -1.488 -0.450 ----- 0.201 2.200 0.676 RESID 37 (V): -0.791 -0.985 ----- 2.004 -1.781 0.384 RESID 38 (V): -4.454 -0.203 ----- 1.190 1.135 -0.325 RESID 39 (P): ----- -0.418 ----- 0.145 0.409 ----- RESID 40 (K): 0.697 -0.092 ----- 0.274 0.491 -0.460 RESID 41 (H): -4.508 0.182 ----- -0.947 2.346 -0.017 RESID 42 (G): -4.205 ----- ----- -0.180 ----- -0.064 RESID 43 (K): -1.553 -0.075 ----- 0.850 -1.208 -0.085 RESID 44 (P): ----- 0.225 ----- -0.064 1.668 ----- RESID 45 (Y): -4.977 0.020 ----- 1.635 -0.096 -0.156 RESID 46 (F): -3.989 0.580 ----- -0.684 2.956 -0.818 RESID 47 (L): -4.934 0.241 ----- 0.370 0.890 0.295 RESID 48 (V): -4.487 0.026 ----- -0.906 2.269 -0.073 RESID 49 (R): 1.492 -1.129 ----- 3.001 -0.060 -0.340 RESID 50 (A): 0.835 0.020 ----- 0.309 0.580 0.535 RESID 51 (D): -5.052 -0.028 ----- -0.520 0.169 0.258 RESID 52 (G): -2.002 ----- ----- -0.106 ----- -0.227 RESID 53 (S): -0.046 0.282 ----- 1.031 1.842 0.663 RESID 54 (D): -2.474 0.060 ----- -0.541 -0.228 0.488 RESID 55 (G): 3.291 ----- ----- 2.216 ----- -0.771 RESID 56 (N): -0.260 -0.729 ----- 2.634 0.480 0.242 RESID 57 (F): 0.933 -0.480 ----- 0.498 0.330 1.169 RESID 58 (I): -2.327 -0.075 ----- 1.744 3.532 -0.082 RESID 59 (R): -0.565 -0.145 ----- 0.153 0.550 0.479 RESID 60 (S): 1.703 -0.427 ----- 1.341 -0.841 0.692 RESID 61 (D): -4.534 0.368 ----- -3.001 -1.002 0.208 RESID 62 (Q): 3.472 0.034 ----- 0.376 1.132 -0.621 RESID 63 (P): ----- -0.097 ----- ----- 0.265 ----- RESID 64 (D): -3.101 0.128 ----- -0.545 -0.280 -0.257 RESID 65 (K): 1.606 -0.025 ----- 0.646 0.858 0.105 RESID 66 (L): 4.911 -0.004 ----- 1.078 0.174 -0.007 RESID 67 (I): -0.193 0.199 ----- 0.061 3.224 0.437 RESID 68 (P): ----- 0.389 ----- ----- 0.478 ----- RESID 69 (Q): 1.281 -0.731 ----- 2.241 -0.306 0.094 RESID 70 (W): -4.394 -0.130 ----- 0.703 -1.113 -0.465 RESID 71 (E): -1.354 0.179 ----- -0.943 1.676 0.404 RESID 72 (I): 0.160 -0.367 ----- 0.787 0.277 -0.354 RESID 73 (F): 1.722 -0.992 ----- 1.296 -0.299 0.300 RESID 74 (S): -1.756 -0.108 ----- -1.718 0.067 -0.288 DATA CS_STAT_INFO N RMS: 3.355 ppm Count: 64 Average Difference: 1.455 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 65 Average Difference: 0.032 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 69 Average Difference: -0.242 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.596 ppm Count: 65 Average Difference: -0.866 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 64 Average Difference: -0.093 +/- 0.432 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.557 -0.267 RESID 2 (A): CA 53.589 53.589 52.609 0.980 RESID 2 (A): CB 19.556 19.556 19.773 -0.217 RESID 5 (D): N 116.992 116.992 120.183 -3.191 RESID 5 (D): HA 4.622 4.622 4.785 -0.163 RESID 5 (D): CA 54.508 54.508 54.392 0.116 RESID 5 (D): CB 41.375 41.375 42.233 -0.858 RESID 5 (D): H 8.372 8.372 8.295 0.077 RESID 6 (A): N 124.275 124.275 126.366 -2.091 RESID 6 (A): HA 4.582 4.582 4.617 -0.035 RESID 6 (A): CA 48.068 48.068 50.217 -2.149 RESID 6 (A): CB 18.765 18.765 19.876 -1.111 RESID 6 (A): H 7.984 7.984 7.980 0.004 RESID 7 (P): HA 4.486 4.486 4.519 -0.033 RESID 7 (P): CA 63.406 63.406 63.025 0.381 RESID 7 (P): CB 32.491 32.491 31.673 0.818 RESID 8 (S): N 115.947 115.947 120.411 -4.464 RESID 8 (S): HA 4.483 4.483 4.601 -0.118 RESID 8 (S): CA 58.635 58.635 56.992 1.643 RESID 8 (S): CB 64.447 64.447 64.990 -0.543 RESID 8 (S): H 8.424 8.424 8.181 0.243 RESID 9 (G): N 109.902 109.902 109.621 0.281 RESID 9 (G): CA 45.804 45.804 45.371 0.433 RESID 9 (G): H 8.352 8.352 8.332 0.020 RESID 10 (E): N 119.364 119.364 118.110 1.254 RESID 10 (E): HA 4.808 4.808 4.105 0.703 RESID 10 (E): CA 53.481 53.481 56.228 -2.747 RESID 10 (E): CB 30.956 30.956 28.876 2.080 RESID 10 (E): H 8.071 8.071 8.346 -0.275 RESID 11 (P): HA 5.012 5.012 5.205 -0.193 RESID 11 (P): CA 63.350 63.350 62.232 1.118 RESID 11 (P): CB 34.176 34.176 32.556 1.621 RESID 12 (D): N 122.007 122.007 124.500 -2.493 RESID 12 (D): HA 5.030 5.030 4.740 0.290 RESID 12 (D): CA 53.249 53.249 53.683 -0.434 RESID 12 (D): CB 45.006 45.006 44.161 0.845 RESID 12 (D): H 9.396 9.396 9.065 0.331 RESID 13 (V): N 120.517 120.517 124.285 -3.768 RESID 13 (V): HA 5.090 5.090 4.566 0.524 RESID 13 (V): CA 59.653 59.653 60.310 -0.657 RESID 13 (V): CB 35.347 35.347 33.893 1.454 RESID 13 (V): H 8.402 8.402 8.449 -0.047 RESID 14 (T): N 122.388 122.388 125.995 -3.607 RESID 14 (T): HA 4.465 4.465 4.387 0.078 RESID 14 (T): CA 61.591 61.591 62.219 -0.628 RESID 14 (T): CB 71.537 71.537 68.760 2.777 RESID 14 (T): H 8.397 8.397 8.521 -0.124 RESID 15 (I): N 125.929 125.929 128.592 -2.663 RESID 15 (I): HA 4.882 4.882 4.307 0.575 RESID 15 (I): CA 60.655 60.655 61.211 -0.556 RESID 15 (I): CB 40.004 40.004 37.806 2.199 RESID 15 (I): H 8.628 8.628 8.597 0.031 RESID 16 (R): N 125.332 125.332 128.517 -3.185 RESID 16 (R): HA 4.662 4.662 4.750 -0.088 RESID 16 (R): CA 54.731 54.731 53.869 0.862 RESID 16 (R): CB 33.731 33.731 33.653 0.078 RESID 16 (R): H 9.057 9.057 8.961 0.096 RESID 17 (Q): N 121.044 121.044 118.711 2.333 RESID 17 (Q): HA 4.803 4.803 4.747 0.056 RESID 17 (Q): CA 55.241 55.241 55.398 -0.157 RESID 17 (Q): CB 30.461 30.461 31.156 -0.695 RESID 17 (Q): H 8.508 8.508 8.578 -0.070 RESID 18 (E): N 125.409 125.409 124.992 0.417 RESID 18 (E): HA 4.529 4.529 4.571 -0.042 RESID 18 (E): CA 55.018 55.018 54.999 0.019 RESID 18 (E): CB 31.654 31.654 30.167 1.487 RESID 18 (E): H 8.394 8.394 8.500 -0.106 RESID 19 (G): N 114.286 114.286 116.733 -2.447 RESID 19 (G): CA 47.887 47.887 46.996 0.891 RESID 19 (G): H 8.804 8.804 8.697 0.107 RESID 20 (D): N 124.137 124.137 125.927 -1.790 RESID 20 (D): HA 4.536 4.536 4.801 -0.265 RESID 20 (D): CA 54.019 54.019 53.973 0.046 RESID 20 (D): CB 41.053 41.053 41.194 -0.141 RESID 20 (D): H 8.519 8.519 8.461 0.058 RESID 21 (K): N 116.711 116.711 119.142 -2.431 RESID 21 (K): HA 4.648 4.648 5.168 -0.520 RESID 21 (K): CA 55.468 55.468 54.046 1.422 RESID 21 (K): CB 34.941 34.941 34.180 0.761 RESID 21 (K): H 7.696 7.696 7.801 -0.105 RESID 22 (T): N 118.655 118.655 121.515 -2.860 RESID 22 (T): HA 4.541 4.541 4.477 0.064 RESID 22 (T): CA 62.936 62.936 63.038 -0.102 RESID 22 (T): CB 70.275 70.275 69.333 0.942 RESID 22 (T): H 7.994 7.994 8.607 -0.613 RESID 23 (I): N 126.114 126.114 128.228 -2.114 RESID 23 (I): HA 4.699 4.699 4.064 0.635 RESID 23 (I): CA 59.119 59.119 58.642 0.477 RESID 23 (I): CB 40.729 40.729 36.604 4.125 RESID 23 (I): H 8.957 8.957 9.005 -0.048 RESID 24 (Q): N 123.560 123.560 127.418 -3.858 RESID 24 (Q): HA 5.121 5.121 4.633 0.488 RESID 24 (Q): CA 53.653 53.653 54.042 -0.389 RESID 24 (Q): CB 30.573 30.573 28.861 1.712 RESID 24 (Q): H 8.932 8.932 8.647 0.285 RESID 25 (E): N 122.651 122.651 125.014 -2.363 RESID 25 (E): HA 4.462 4.462 4.406 0.056 RESID 25 (E): CA 55.548 55.548 55.312 0.235 RESID 25 (E): CB 32.644 32.644 29.984 2.660 RESID 25 (E): H 8.987 8.987 8.734 0.253 RESID 26 (Y): N 124.044 124.044 126.470 -2.426 RESID 26 (Y): HA 4.756 4.756 4.250 0.506 RESID 26 (Y): CA 58.317 58.317 58.778 -0.461 RESID 26 (Y): CB 38.543 38.543 37.993 0.550 RESID 26 (Y): H 8.930 8.930 8.984 -0.054 RESID 27 (R): N 119.739 119.739 123.642 -3.903 RESID 27 (R): HA 5.657 5.657 5.402 0.256 RESID 27 (R): CA 53.860 53.860 54.638 -0.778 RESID 27 (R): CB 36.310 36.310 34.087 2.223 RESID 27 (R): H 8.496 8.496 8.215 0.281 RESID 28 (V): N 115.698 115.698 124.007 -8.309 RESID 28 (V): HA 4.526 4.526 4.578 -0.052 RESID 28 (V): CA 60.002 60.002 61.375 -1.373 RESID 28 (V): CB 34.889 34.889 33.794 1.095 RESID 28 (V): H 8.716 8.716 8.354 0.362 RESID 29 (N): N 128.827 128.827 127.645 1.182 RESID 29 (N): HA 4.309 4.309 4.535 -0.226 RESID 29 (N): CA 54.385 54.385 55.696 -1.311 RESID 29 (N): CB 38.270 38.270 38.019 0.251 RESID 29 (N): H 9.605 9.605 9.276 0.329 RESID 30 (G): N 103.111 103.111 103.674 -0.563 RESID 30 (G): CA 45.901 45.901 45.112 0.789 RESID 30 (G): H 8.784 8.784 8.064 0.720 RESID 31 (F): N 123.693 123.693 123.912 -0.219 RESID 31 (F): HA 4.529 4.529 4.855 -0.326 RESID 31 (F): CA 57.924 57.924 57.304 0.620 RESID 31 (F): CB 40.207 40.207 40.441 -0.234 RESID 31 (F): H 8.191 8.191 7.934 0.257 RESID 32 (L): N 130.348 130.348 130.649 -0.301 RESID 32 (L): HA 4.427 4.427 4.287 0.140 RESID 32 (L): CA 55.517 55.517 54.606 0.911 RESID 32 (L): CB 42.468 42.468 41.086 1.382 RESID 32 (L): H 8.171 8.171 8.415 -0.244 RESID 33 (Y): N 124.923 124.923 120.069 4.854 RESID 33 (Y): HA 4.557 4.557 4.765 -0.208 RESID 33 (Y): CA 56.404 56.404 56.428 -0.024 RESID 33 (Y): CB 39.131 39.131 40.334 -1.203 RESID 33 (Y): H 8.415 8.415 8.541 -0.126 RESID 34 (A): N 120.211 120.211 121.014 -0.803 RESID 34 (A): HA 5.528 5.528 5.220 0.308 RESID 34 (A): CA 52.196 52.196 51.660 0.535 RESID 34 (A): CB 22.633 22.633 22.180 0.453 RESID 34 (A): H 7.399 7.399 7.219 0.180 RESID 35 (I): N 118.197 118.197 122.165 -3.968 RESID 35 (I): HA 5.157 5.157 4.959 0.198 RESID 35 (I): CA 60.000 60.000 60.141 -0.141 RESID 35 (I): CB 43.639 43.639 41.643 1.996 RESID 35 (I): H 9.224 9.224 8.819 0.405 RESID 36 (K): N 127.872 127.872 128.922 -1.050 RESID 36 (K): HA 4.204 4.204 4.605 -0.401 RESID 36 (K): CA 55.245 55.245 54.442 0.803 RESID 36 (K): CB 36.092 36.092 34.227 1.865 RESID 36 (K): H 9.708 9.708 8.593 1.115 RESID 37 (V): N 128.005 128.005 128.114 -0.109 RESID 37 (V): HA 4.043 4.043 4.925 -0.882 RESID 37 (V): CA 61.840 61.840 59.264 2.576 RESID 37 (V): CB 32.523 32.523 33.971 -1.448 RESID 37 (V): H 8.551 8.551 7.545 1.006 RESID 38 (V): N 125.034 125.034 129.570 -4.536 RESID 38 (V): HA 4.277 4.277 4.413 -0.136 RESID 38 (V): CA 59.287 59.287 58.244 1.043 RESID 38 (V): CB 32.568 32.568 31.128 1.440 RESID 38 (V): H 8.668 8.668 8.910 -0.242 RESID 39 (P): HA 4.565 4.565 5.033 -0.468 RESID 39 (P): CA 62.202 62.202 61.662 0.540 RESID 39 (P): CB 32.887 32.887 32.542 0.345 RESID 40 (K): N 121.622 121.622 123.306 -1.684 RESID 40 (K): HA 3.877 3.877 3.935 -0.058 RESID 40 (K): CA 58.950 58.950 58.458 0.492 RESID 40 (K): CB 32.988 32.988 32.484 0.503 RESID 40 (K): H 8.275 8.275 8.531 -0.256 RESID 41 (H): N 114.012 114.012 117.447 -3.435 RESID 41 (H): HA 4.795 4.795 4.679 0.116 RESID 41 (H): CA 54.904 54.904 55.190 -0.286 RESID 41 (H): CB 30.835 30.835 29.324 1.511 RESID 41 (H): H 8.040 8.040 8.002 0.038 RESID 42 (G): N 109.068 109.068 109.546 -0.478 RESID 42 (G): CA 44.482 44.482 44.810 -0.328 RESID 42 (G): H 7.966 7.966 8.347 -0.381 RESID 43 (K): N 120.287 120.287 119.212 1.075 RESID 43 (K): HA 4.680 4.680 4.084 0.596 RESID 43 (K): CA 54.392 54.392 56.308 -1.916 RESID 43 (K): CB 33.511 33.511 32.022 1.489 RESID 43 (K): H 8.209 8.209 8.101 0.108 RESID 44 (P): HA 5.013 5.013 4.955 0.058 RESID 44 (P): CA 62.744 62.744 62.894 -0.150 RESID 44 (P): CB 33.747 33.747 32.111 1.636 RESID 45 (Y): N 115.140 115.140 119.376 -4.236 RESID 45 (Y): HA 4.897 4.897 4.798 0.099 RESID 45 (Y): CA 56.387 56.387 55.514 0.873 RESID 45 (Y): CB 40.574 40.574 40.333 0.241 RESID 45 (Y): H 8.176 8.176 8.097 0.079 RESID 46 (F): N 115.001 115.001 118.673 -3.672 RESID 46 (F): HA 5.662 5.662 4.761 0.901 RESID 46 (F): CA 56.395 56.395 56.894 -0.499 RESID 46 (F): CB 43.736 43.736 41.970 1.766 RESID 46 (F): H 8.607 8.607 9.234 -0.627 RESID 47 (L): N 121.747 121.747 126.056 -4.309 RESID 47 (L): HA 5.339 5.339 5.227 0.112 RESID 47 (L): CA 54.116 54.116 53.838 0.278 RESID 47 (L): CB 44.357 44.357 44.466 -0.109 RESID 47 (L): H 9.631 9.631 9.006 0.625 RESID 48 (V): N 122.850 122.850 127.090 -4.240 RESID 48 (V): HA 4.476 4.476 4.435 0.041 RESID 48 (V): CA 61.559 61.559 61.334 0.225 RESID 48 (V): CB 35.232 35.232 33.666 1.565 RESID 48 (V): H 9.334 9.334 9.464 -0.130 RESID 49 (R): N 129.488 129.488 127.422 2.066 RESID 49 (R): HA 3.045 3.045 3.856 -0.811 RESID 49 (R): CA 56.623 56.623 55.289 1.334 RESID 49 (R): CB 31.326 31.326 30.420 0.906 RESID 49 (R): H 8.451 8.451 8.660 -0.209 RESID 50 (A): N 131.016 131.016 131.427 -0.411 RESID 50 (A): HA 4.418 4.418 4.299 0.119 RESID 50 (A): CA 51.502 51.502 51.429 0.073 RESID 50 (A): CB 20.364 20.364 19.514 0.850 RESID 50 (A): H 8.524 8.524 7.974 0.550 RESID 51 (D): N 112.516 112.516 125.666 -13.150 RESID 51 (D): HA 4.413 4.413 4.380 0.033 RESID 51 (D): CA 54.301 54.301 55.730 -1.429 RESID 51 (D): CB 41.710 41.710 41.184 0.526 RESID 51 (D): H 8.597 8.597 8.659 -0.062 RESID 52 (G): N 106.147 106.147 113.260 -7.113 RESID 52 (G): CA 45.499 45.499 44.678 0.820 RESID 52 (G): H 8.378 8.378 8.401 -0.023 RESID 53 (S): N 115.000 115.000 116.129 -1.129 RESID 53 (S): HA 4.439 4.439 4.096 0.343 RESID 53 (S): CA 60.282 60.282 59.489 0.793 RESID 53 (S): CB 64.175 64.175 62.007 2.168 RESID 53 (S): H 8.677 8.677 8.137 0.540 RESID 54 (D): N 119.220 119.220 120.808 -1.588 RESID 54 (D): HA 4.595 4.595 4.692 -0.097 RESID 54 (D): CA 55.689 55.689 54.344 1.345 RESID 54 (D): CB 41.326 41.326 40.661 0.665 RESID 54 (D): H 8.364 8.364 8.338 0.026 RESID 55 (G): N 107.460 107.460 108.440 -0.980 RESID 55 (G): CA 47.210 47.210 45.386 1.824 RESID 55 (G): H 7.801 7.801 8.400 -0.599 RESID 56 (N): N 116.076 116.076 116.958 -0.882 RESID 56 (N): HA 4.997 4.997 4.949 0.048 RESID 56 (N): CA 53.235 53.235 52.570 0.665 RESID 56 (N): CB 41.540 41.540 41.126 0.414 RESID 56 (N): H 7.919 7.919 7.669 0.250 RESID 57 (F): N 118.405 118.405 121.235 -2.830 RESID 57 (F): HA 5.043 5.043 5.277 -0.234 RESID 57 (F): CA 56.786 56.786 56.642 0.143 RESID 57 (F): CB 44.374 44.374 43.747 0.627 RESID 57 (F): H 9.203 9.203 8.093 1.110 RESID 58 (I): N 118.503 118.503 120.599 -2.096 RESID 58 (I): HA 4.507 4.507 4.655 -0.148 RESID 58 (I): CA 60.493 60.493 58.628 1.865 RESID 58 (I): CB 42.447 42.447 40.308 2.139 RESID 58 (I): H 9.222 9.222 9.303 -0.081 RESID 59 (R): N 126.283 126.283 126.381 -0.098 RESID 59 (R): HA 5.111 5.111 5.325 -0.214 RESID 59 (R): CA 55.839 55.839 54.642 1.197 RESID 59 (R): CB 32.157 32.157 33.199 -1.042 RESID 59 (R): H 9.298 9.298 8.183 1.115 RESID 60 (S): N 119.913 119.913 122.569 -2.656 RESID 60 (S): HA 3.887 3.887 4.303 -0.416 RESID 60 (S): CA 62.373 62.373 61.292 1.081 RESID 60 (S): CB 62.777 62.777 63.425 -0.647 RESID 60 (S): H 9.698 9.698 9.162 0.536 RESID 61 (D): N 117.504 117.504 121.111 -3.607 RESID 61 (D): HA 4.764 4.764 4.455 0.309 RESID 61 (D): CA 53.789 53.789 55.846 -2.057 RESID 61 (D): CB 40.082 40.082 41.175 -1.093 RESID 61 (D): H 8.769 8.769 8.503 0.266 RESID 62 (Q): N 118.595 118.595 116.847 1.748 RESID 62 (Q): HA 4.779 4.779 4.756 0.023 RESID 62 (Q): CA 54.066 54.066 53.262 0.804 RESID 62 (Q): CB 30.309 30.309 30.075 0.234 RESID 62 (Q): H 7.467 7.467 7.858 -0.391 RESID 63 (P): HA 4.662 4.662 4.610 0.052 RESID 63 (P): CB 32.293 32.293 32.088 0.205 RESID 64 (D): N 116.697 116.697 118.806 -2.109 RESID 64 (D): HA 4.662 4.662 4.670 -0.008 RESID 64 (D): CA 54.449 54.449 53.584 0.865 RESID 64 (D): CB 41.201 41.201 40.288 0.913 RESID 64 (D): H 8.389 8.389 8.279 0.110 RESID 65 (K): N 119.781 119.781 120.271 -0.490 RESID 65 (K): HA 4.547 4.547 4.443 0.104 RESID 65 (K): CA 55.469 55.469 55.348 0.121 RESID 65 (K): CB 34.796 34.796 34.449 0.347 RESID 65 (K): H 7.592 7.592 7.457 0.135 RESID 66 (L): N 125.131 125.131 126.412 -1.281 RESID 66 (L): HA 4.708 4.708 4.284 0.424 RESID 66 (L): CA 54.496 54.496 54.966 -0.470 RESID 66 (L): CB 44.010 44.010 42.222 1.788 RESID 66 (L): H 8.300 8.300 8.491 -0.191 RESID 67 (I): N 124.524 124.524 126.237 -1.713 RESID 67 (I): HA 4.447 4.447 4.381 0.066 RESID 67 (I): CA 57.824 57.824 57.600 0.224 RESID 67 (I): CB 40.744 40.744 38.032 2.712 RESID 67 (I): H 9.427 9.427 9.088 0.339 RESID 68 (P): HA 4.649 4.649 4.301 0.348 RESID 68 (P): CB 32.644 32.644 32.006 0.638 RESID 69 (Q): N 119.126 119.126 117.092 2.034 RESID 69 (Q): HA 3.730 3.730 4.277 -0.547 RESID 69 (Q): CA 59.447 59.447 56.750 2.697 RESID 69 (Q): CB 28.819 28.819 28.770 0.049 RESID 69 (Q): H 8.386 8.386 8.277 0.109 RESID 70 (W): N 112.076 112.076 116.614 -4.538 RESID 70 (W): HA 4.525 4.525 4.927 -0.402 RESID 70 (W): CA 58.197 58.197 57.590 0.607 RESID 70 (W): CB 28.016 28.016 29.278 -1.262 RESID 70 (W): H 6.972 6.972 7.351 -0.379 RESID 71 (E): N 119.388 119.388 121.173 -1.785 RESID 71 (E): HA 4.249 4.249 4.344 -0.095 RESID 71 (E): CA 56.654 56.654 58.064 -1.410 RESID 71 (E): CB 30.938 30.938 29.156 1.782 RESID 71 (E): H 7.386 7.386 7.576 -0.190 RESID 72 (I): N 115.759 115.759 115.404 0.355 RESID 72 (I): HA 3.324 3.324 3.876 -0.552 RESID 72 (I): CA 64.205 64.205 63.802 0.403 RESID 72 (I): CB 38.012 38.012 37.644 0.368 RESID 72 (I): H 6.754 6.754 7.302 -0.548 RESID 73 (F): N 115.942 115.942 118.236 -2.294 RESID 73 (F): HA 4.248 4.248 4.088 0.160 RESID 73 (F): CA 56.514 56.514 56.873 -0.359 RESID 73 (F): CB 38.479 38.479 38.914 -0.435 RESID 73 (F): H 7.388 7.388 7.643 -0.255 RESID 74 (S): N 114.787 114.787 116.155 -1.368 RESID 74 (S): HA 4.358 4.358 4.229 0.129 RESID 74 (S): CA 58.265 58.265 61.161 -2.896 RESID 74 (S): CB 63.783 63.783 63.596 0.187 RESID 74 (S): H 7.203 7.203 7.530 -0.327 N HA C CA CB H RESID 5 (D): -3.191 -0.163 ----- 0.116 -0.858 0.077 RESID 6 (A): -2.091 -0.035 ----- -2.149 -1.111 0.004 RESID 7 (P): ----- -0.033 ----- 0.381 0.818 ----- RESID 8 (S): -4.464 -0.118 ----- 1.643 -0.543 0.243 RESID 9 (G): 0.281 ----- ----- 0.433 ----- 0.020 RESID 10 (E): 1.254 0.703 ----- -2.747 2.080 -0.275 RESID 11 (P): ----- -0.193 ----- 1.118 1.621 ----- RESID 12 (D): -2.493 0.290 ----- -0.434 0.845 0.331 RESID 13 (V): -3.768 0.524 ----- -0.657 1.454 -0.047 RESID 14 (T): -3.607 0.078 ----- -0.628 2.777 -0.124 RESID 15 (I): -2.663 0.575 ----- -0.556 2.199 0.031 RESID 16 (R): -3.185 -0.088 ----- 0.862 0.078 0.096 RESID 17 (Q): 2.333 0.056 ----- -0.157 -0.695 -0.070 RESID 18 (E): 0.417 -0.042 ----- 0.019 1.487 -0.106 RESID 19 (G): -2.447 ----- ----- 0.891 ----- 0.107 RESID 20 (D): -1.790 -0.265 ----- 0.046 -0.141 0.058 RESID 21 (K): -2.431 -0.520 ----- 1.422 0.761 -0.105 RESID 22 (T): -2.860 0.064 ----- -0.102 0.942 -0.613 RESID 23 (I): -2.114 0.635 ----- 0.477 4.125 -0.048 RESID 24 (Q): -3.858 0.488 ----- -0.389 1.712 0.285 RESID 25 (E): -2.363 0.056 ----- 0.235 2.660 0.253 RESID 26 (Y): -2.426 0.506 ----- -0.461 0.550 -0.054 RESID 27 (R): -3.903 0.256 ----- -0.778 2.223 0.281 RESID 28 (V): -8.309 -0.052 ----- -1.373 1.095 0.362 RESID 29 (N): 1.182 -0.226 ----- -1.311 0.251 0.329 RESID 30 (G): -0.563 ----- ----- 0.789 ----- 0.720 RESID 31 (F): -0.219 -0.326 ----- 0.620 -0.234 0.257 RESID 32 (L): -0.301 0.140 ----- 0.911 1.382 -0.244 RESID 33 (Y): 4.854 -0.208 ----- -0.024 -1.203 -0.126 RESID 34 (A): -0.803 0.308 ----- 0.535 0.453 0.180 RESID 35 (I): -3.968 0.198 ----- -0.141 1.996 0.405 RESID 36 (K): -1.050 -0.401 ----- 0.803 1.865 1.115 RESID 37 (V): -0.109 -0.882 ----- 2.576 -1.448 1.006 RESID 38 (V): -4.536 -0.136 ----- 1.043 1.440 -0.242 RESID 39 (P): ----- -0.468 ----- 0.540 0.345 ----- RESID 40 (K): -1.684 -0.058 ----- 0.492 0.503 -0.256 RESID 41 (H): -3.435 0.116 ----- -0.286 1.511 0.038 RESID 42 (G): -0.478 ----- ----- -0.328 ----- -0.381 RESID 43 (K): 1.075 0.596 ----- -1.916 1.489 0.108 RESID 44 (P): ----- 0.058 ----- -0.150 1.636 ----- RESID 45 (Y): -4.236 0.099 ----- 0.873 0.241 0.079 RESID 46 (F): -3.672 0.901 ----- -0.499 1.766 -0.627 RESID 47 (L): -4.309 0.112 ----- 0.278 -0.109 0.625 RESID 48 (V): -4.240 0.041 ----- 0.225 1.565 -0.130 RESID 49 (R): 2.066 -0.811 ----- 1.334 0.906 -0.209 RESID 50 (A): -0.411 0.119 ----- 0.073 0.850 0.550 RESID 51 (D): -13.150 0.033 ----- -1.429 0.526 -0.062 RESID 52 (G): -7.113 ----- ----- 0.820 ----- -0.023 RESID 53 (S): -1.129 0.343 ----- 0.793 2.168 0.540 RESID 54 (D): -1.588 -0.097 ----- 1.345 0.665 0.026 RESID 55 (G): -0.980 ----- ----- 1.824 ----- -0.599 RESID 56 (N): -0.882 0.048 ----- 0.665 0.414 0.250 RESID 57 (F): -2.830 -0.234 ----- 0.143 0.627 1.110 RESID 58 (I): -2.096 -0.148 ----- 1.865 2.139 -0.081 RESID 59 (R): -0.098 -0.214 ----- 1.197 -1.042 1.115 RESID 60 (S): -2.656 -0.416 ----- 1.081 -0.647 0.536 RESID 61 (D): -3.607 0.309 ----- -2.057 -1.093 0.266 RESID 62 (Q): 1.748 0.023 ----- 0.804 0.234 -0.391 RESID 63 (P): ----- 0.052 ----- ----- 0.205 ----- RESID 64 (D): -2.109 -0.008 ----- 0.865 0.913 0.110 RESID 65 (K): -0.490 0.104 ----- 0.121 0.347 0.135 RESID 66 (L): -1.281 0.424 ----- -0.470 1.788 -0.191 RESID 67 (I): -1.713 0.066 ----- 0.224 2.712 0.339 RESID 68 (P): ----- 0.348 ----- ----- 0.638 ----- RESID 69 (Q): 2.034 -0.547 ----- 2.697 0.049 0.109 RESID 70 (W): -4.538 -0.402 ----- 0.607 -1.262 -0.379 RESID 71 (E): -1.785 -0.095 ----- -1.410 1.782 -0.190 RESID 72 (I): 0.355 -0.552 ----- 0.403 0.368 -0.548 RESID 73 (F): -2.294 0.160 ----- -0.359 -0.435 -0.255 RESID 74 (S): -1.368 0.129 ----- -2.896 0.187 -0.327 DATA CS_STAT_INFO N RMS: 3.288 ppm Count: 64 Average Difference: 1.970 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 65 Average Difference: -0.015 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 69 Average Difference: -0.166 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.378 ppm Count: 65 Average Difference: -0.775 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 64 Average Difference: -0.084 +/- 0.395 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.430 -0.140 RESID 2 (A): CA 53.589 53.589 51.584 2.005 RESID 2 (A): CB 19.556 19.556 19.185 0.371 RESID 5 (D): N 116.992 116.992 121.927 -4.935 RESID 5 (D): HA 4.622 4.622 4.678 -0.056 RESID 5 (D): CA 54.508 54.508 53.674 0.834 RESID 5 (D): CB 41.375 41.375 40.339 1.036 RESID 5 (D): H 8.372 8.372 8.013 0.359 RESID 6 (A): N 124.275 124.275 125.517 -1.242 RESID 6 (A): HA 4.582 4.582 4.543 0.039 RESID 6 (A): CA 48.068 48.068 50.742 -2.674 RESID 6 (A): CB 18.765 18.765 20.260 -1.495 RESID 6 (A): H 7.984 7.984 7.563 0.421 RESID 7 (P): HA 4.486 4.486 4.604 -0.118 RESID 7 (P): CA 63.406 63.406 62.102 1.304 RESID 7 (P): CB 32.491 32.491 32.616 -0.125 RESID 8 (S): N 115.947 115.947 115.940 0.007 RESID 8 (S): HA 4.483 4.483 4.261 0.222 RESID 8 (S): CA 58.635 58.635 59.745 -1.110 RESID 8 (S): CB 64.447 64.447 62.605 1.842 RESID 8 (S): H 8.424 8.424 8.388 0.036 RESID 9 (G): N 109.902 109.902 112.529 -2.627 RESID 9 (G): CA 45.804 45.804 45.500 0.304 RESID 9 (G): H 8.352 8.352 7.886 0.466 RESID 10 (E): N 119.364 119.364 120.206 -0.842 RESID 10 (E): HA 4.808 4.808 4.759 0.049 RESID 10 (E): CA 53.481 53.481 52.343 1.137 RESID 10 (E): CB 30.956 30.956 29.558 1.397 RESID 10 (E): H 8.071 8.071 8.113 -0.042 RESID 11 (P): HA 5.012 5.012 4.971 0.041 RESID 11 (P): CA 63.350 63.350 62.552 0.798 RESID 11 (P): CB 34.176 34.176 32.178 1.998 RESID 12 (D): N 122.007 122.007 124.211 -2.204 RESID 12 (D): HA 5.030 5.030 4.848 0.182 RESID 12 (D): CA 53.249 53.249 52.409 0.840 RESID 12 (D): CB 45.006 45.006 44.318 0.688 RESID 12 (D): H 9.396 9.396 8.233 1.163 RESID 13 (V): N 120.517 120.517 123.179 -2.662 RESID 13 (V): HA 5.090 5.090 4.558 0.532 RESID 13 (V): CA 59.653 59.653 60.548 -0.895 RESID 13 (V): CB 35.347 35.347 33.564 1.783 RESID 13 (V): H 8.402 8.402 8.369 0.033 RESID 14 (T): N 122.388 122.388 126.498 -4.110 RESID 14 (T): HA 4.465 4.465 4.324 0.141 RESID 14 (T): CA 61.591 61.591 62.796 -1.205 RESID 14 (T): CB 71.537 71.537 68.612 2.925 RESID 14 (T): H 8.397 8.397 8.830 -0.433 RESID 15 (I): N 125.929 125.929 128.813 -2.884 RESID 15 (I): HA 4.882 4.882 4.036 0.846 RESID 15 (I): CA 60.655 60.655 61.180 -0.525 RESID 15 (I): CB 40.004 40.004 37.836 2.168 RESID 15 (I): H 8.628 8.628 8.438 0.190 RESID 16 (R): N 125.332 125.332 128.624 -3.292 RESID 16 (R): HA 4.662 4.662 4.756 -0.094 RESID 16 (R): CA 54.731 54.731 52.795 1.935 RESID 16 (R): CB 33.731 33.731 33.404 0.327 RESID 16 (R): H 9.057 9.057 8.604 0.453 RESID 17 (Q): N 121.044 121.044 120.082 0.962 RESID 17 (Q): HA 4.803 4.803 4.763 0.040 RESID 17 (Q): CA 55.241 55.241 55.371 -0.130 RESID 17 (Q): CB 30.461 30.461 30.974 -0.513 RESID 17 (Q): H 8.508 8.508 8.547 -0.039 RESID 18 (E): N 125.409 125.409 126.830 -1.421 RESID 18 (E): HA 4.529 4.529 4.537 -0.008 RESID 18 (E): CA 55.018 55.018 54.164 0.854 RESID 18 (E): CB 31.654 31.654 29.466 2.188 RESID 18 (E): H 8.394 8.394 8.990 -0.596 RESID 19 (G): N 114.286 114.286 111.501 2.785 RESID 19 (G): CA 47.887 47.887 46.259 1.628 RESID 19 (G): H 8.804 8.804 7.878 0.926 RESID 20 (D): N 124.137 124.137 124.579 -0.442 RESID 20 (D): HA 4.536 4.536 4.785 -0.249 RESID 20 (D): CA 54.019 54.019 54.607 -0.588 RESID 20 (D): CB 41.053 41.053 40.956 0.097 RESID 20 (D): H 8.519 8.519 8.425 0.094 RESID 21 (K): N 116.711 116.711 116.796 -0.085 RESID 21 (K): HA 4.648 4.648 5.119 -0.471 RESID 21 (K): CA 55.468 55.468 54.733 0.735 RESID 21 (K): CB 34.941 34.941 35.607 -0.666 RESID 21 (K): H 7.696 7.696 7.517 0.179 RESID 22 (T): N 118.655 118.655 121.357 -2.702 RESID 22 (T): HA 4.541 4.541 4.652 -0.111 RESID 22 (T): CA 62.936 62.936 63.169 -0.233 RESID 22 (T): CB 70.275 70.275 68.875 1.400 RESID 22 (T): H 7.994 7.994 8.682 -0.688 RESID 23 (I): N 126.114 126.114 129.179 -3.065 RESID 23 (I): HA 4.699 4.699 4.107 0.592 RESID 23 (I): CA 59.119 59.119 60.498 -1.379 RESID 23 (I): CB 40.729 40.729 37.796 2.933 RESID 23 (I): H 8.957 8.957 9.027 -0.070 RESID 24 (Q): N 123.560 123.560 127.675 -4.115 RESID 24 (Q): HA 5.121 5.121 4.793 0.328 RESID 24 (Q): CA 53.653 53.653 54.127 -0.474 RESID 24 (Q): CB 30.573 30.573 30.206 0.367 RESID 24 (Q): H 8.932 8.932 8.628 0.304 RESID 25 (E): N 122.651 122.651 124.845 -2.194 RESID 25 (E): HA 4.462 4.462 4.432 0.030 RESID 25 (E): CA 55.548 55.548 55.540 0.008 RESID 25 (E): CB 32.644 32.644 30.245 2.399 RESID 25 (E): H 8.987 8.987 8.870 0.117 RESID 26 (Y): N 124.044 124.044 126.822 -2.778 RESID 26 (Y): HA 4.756 4.756 4.358 0.398 RESID 26 (Y): CA 58.317 58.317 58.974 -0.657 RESID 26 (Y): CB 38.543 38.543 37.228 1.315 RESID 26 (Y): H 8.930 8.930 9.118 -0.188 RESID 27 (R): N 119.739 119.739 123.810 -4.071 RESID 27 (R): HA 5.657 5.657 5.257 0.400 RESID 27 (R): CA 53.860 53.860 54.795 -0.935 RESID 27 (R): CB 36.310 36.310 33.672 2.638 RESID 27 (R): H 8.496 8.496 8.120 0.376 RESID 28 (V): N 115.698 115.698 121.845 -6.147 RESID 28 (V): HA 4.526 4.526 4.352 0.174 RESID 28 (V): CA 60.002 60.002 62.303 -2.301 RESID 28 (V): CB 34.889 34.889 33.490 1.399 RESID 28 (V): H 8.716 8.716 8.308 0.408 RESID 29 (N): N 128.827 128.827 117.581 11.246 RESID 29 (N): HA 4.309 4.309 4.829 -0.520 RESID 29 (N): CA 54.385 54.385 53.634 0.751 RESID 29 (N): CB 38.270 38.270 38.487 -0.217 RESID 29 (N): H 9.605 9.605 7.941 1.664 RESID 30 (G): N 103.111 103.111 108.976 -5.865 RESID 30 (G): CA 45.901 45.901 45.486 0.415 RESID 30 (G): H 8.784 8.784 8.506 0.278 RESID 31 (F): N 123.693 123.693 122.559 1.134 RESID 31 (F): HA 4.529 4.529 4.839 -0.310 RESID 31 (F): CA 57.924 57.924 56.924 1.000 RESID 31 (F): CB 40.207 40.207 40.198 0.009 RESID 31 (F): H 8.191 8.191 7.805 0.386 RESID 32 (L): N 130.348 130.348 129.473 0.875 RESID 32 (L): HA 4.427 4.427 4.325 0.102 RESID 32 (L): CA 55.517 55.517 54.688 0.829 RESID 32 (L): CB 42.468 42.468 41.348 1.120 RESID 32 (L): H 8.171 8.171 8.163 0.008 RESID 33 (Y): N 124.923 124.923 120.834 4.089 RESID 33 (Y): HA 4.557 4.557 4.814 -0.257 RESID 33 (Y): CA 56.404 56.404 56.422 -0.018 RESID 33 (Y): CB 39.131 39.131 40.149 -1.018 RESID 33 (Y): H 8.415 8.415 8.563 -0.148 RESID 34 (A): N 120.211 120.211 120.931 -0.720 RESID 34 (A): HA 5.528 5.528 5.501 0.027 RESID 34 (A): CA 52.196 52.196 51.206 0.990 RESID 34 (A): CB 22.633 22.633 21.998 0.635 RESID 34 (A): H 7.399 7.399 7.220 0.179 RESID 35 (I): N 118.197 118.197 122.873 -4.676 RESID 35 (I): HA 5.157 5.157 4.961 0.196 RESID 35 (I): CA 60.000 60.000 59.985 0.015 RESID 35 (I): CB 43.639 43.639 40.818 2.821 RESID 35 (I): H 9.224 9.224 8.672 0.552 RESID 36 (K): N 127.872 127.872 129.564 -1.692 RESID 36 (K): HA 4.204 4.204 4.539 -0.335 RESID 36 (K): CA 55.245 55.245 54.722 0.523 RESID 36 (K): CB 36.092 36.092 33.616 2.476 RESID 36 (K): H 9.708 9.708 8.643 1.065 RESID 37 (V): N 128.005 128.005 128.136 -0.131 RESID 37 (V): HA 4.043 4.043 4.600 -0.557 RESID 37 (V): CA 61.840 61.840 59.471 2.369 RESID 37 (V): CB 32.523 32.523 34.005 -1.482 RESID 37 (V): H 8.551 8.551 7.655 0.896 RESID 38 (V): N 125.034 125.034 129.739 -4.705 RESID 38 (V): HA 4.277 4.277 4.405 -0.128 RESID 38 (V): CA 59.287 59.287 58.462 0.825 RESID 38 (V): CB 32.568 32.568 30.795 1.773 RESID 38 (V): H 8.668 8.668 8.939 -0.271 RESID 39 (P): HA 4.565 4.565 5.227 -0.662 RESID 39 (P): CA 62.202 62.202 61.258 0.944 RESID 39 (P): CB 32.887 32.887 33.690 -0.803 RESID 40 (K): N 121.622 121.622 119.682 1.940 RESID 40 (K): HA 3.877 3.877 4.002 -0.125 RESID 40 (K): CA 58.950 58.950 57.581 1.369 RESID 40 (K): CB 32.988 32.988 32.397 0.591 RESID 40 (K): H 8.275 8.275 8.599 -0.324 RESID 41 (H): N 114.012 114.012 118.022 -4.010 RESID 41 (H): HA 4.795 4.795 4.664 0.131 RESID 41 (H): CA 54.904 54.904 55.287 -0.383 RESID 41 (H): CB 30.835 30.835 29.117 1.718 RESID 41 (H): H 8.040 8.040 7.910 0.130 RESID 42 (G): N 109.068 109.068 110.987 -1.919 RESID 42 (G): CA 44.482 44.482 44.627 -0.145 RESID 42 (G): H 7.966 7.966 8.527 -0.561 RESID 43 (K): N 120.287 120.287 118.591 1.696 RESID 43 (K): HA 4.680 4.680 4.072 0.608 RESID 43 (K): CA 54.392 54.392 56.295 -1.903 RESID 43 (K): CB 33.511 33.511 31.787 1.724 RESID 43 (K): H 8.209 8.209 7.635 0.574 RESID 44 (P): HA 5.013 5.013 4.797 0.216 RESID 44 (P): CA 62.744 62.744 63.023 -0.279 RESID 44 (P): CB 33.747 33.747 31.941 1.806 RESID 45 (Y): N 115.140 115.140 118.643 -3.503 RESID 45 (Y): HA 4.897 4.897 4.799 0.098 RESID 45 (Y): CA 56.387 56.387 55.080 1.307 RESID 45 (Y): CB 40.574 40.574 40.151 0.423 RESID 45 (Y): H 8.176 8.176 8.247 -0.071 RESID 46 (F): N 115.001 115.001 118.873 -3.872 RESID 46 (F): HA 5.662 5.662 4.788 0.874 RESID 46 (F): CA 56.395 56.395 56.599 -0.204 RESID 46 (F): CB 43.736 43.736 40.815 2.921 RESID 46 (F): H 8.607 8.607 9.074 -0.467 RESID 47 (L): N 121.747 121.747 125.335 -3.588 RESID 47 (L): HA 5.339 5.339 4.846 0.493 RESID 47 (L): CA 54.116 54.116 54.063 0.053 RESID 47 (L): CB 44.357 44.357 41.757 2.600 RESID 47 (L): H 9.631 9.631 9.000 0.631 RESID 48 (V): N 122.850 122.850 125.806 -2.956 RESID 48 (V): HA 4.476 4.476 4.553 -0.078 RESID 48 (V): CA 61.559 61.559 62.149 -0.590 RESID 48 (V): CB 35.232 35.232 33.151 2.081 RESID 48 (V): H 9.334 9.334 9.385 -0.051 RESID 49 (R): N 129.488 129.488 127.774 1.714 RESID 49 (R): HA 3.045 3.045 4.279 -1.234 RESID 49 (R): CA 56.623 56.623 54.556 2.067 RESID 49 (R): CB 31.326 31.326 29.535 1.791 RESID 49 (R): H 8.451 8.451 8.807 -0.356 RESID 50 (A): N 131.016 131.016 129.504 1.512 RESID 50 (A): HA 4.418 4.418 4.310 0.108 RESID 50 (A): CA 51.502 51.502 51.500 0.002 RESID 50 (A): CB 20.364 20.364 19.906 0.458 RESID 50 (A): H 8.524 8.524 8.344 0.180 RESID 51 (D): N 112.516 112.516 119.189 -6.673 RESID 51 (D): HA 4.413 4.413 4.410 0.003 RESID 51 (D): CA 54.301 54.301 54.705 -0.404 RESID 51 (D): CB 41.710 41.710 40.753 0.957 RESID 51 (D): H 8.597 8.597 8.192 0.405 RESID 52 (G): N 106.147 106.147 111.030 -4.883 RESID 52 (G): CA 45.499 45.499 44.396 1.103 RESID 52 (G): H 8.378 8.378 8.321 0.057 RESID 53 (S): N 115.000 115.000 117.515 -2.515 RESID 53 (S): HA 4.439 4.439 4.404 0.035 RESID 53 (S): CA 60.282 60.282 57.757 2.525 RESID 53 (S): CB 64.175 64.175 63.202 0.973 RESID 53 (S): H 8.677 8.677 8.630 0.047 RESID 54 (D): N 119.220 119.220 121.380 -2.160 RESID 54 (D): HA 4.595 4.595 4.464 0.131 RESID 54 (D): CA 55.689 55.689 55.114 0.575 RESID 54 (D): CB 41.326 41.326 41.205 0.122 RESID 54 (D): H 8.364 8.364 7.972 0.392 RESID 55 (G): N 107.460 107.460 104.968 2.492 RESID 55 (G): CA 47.210 47.210 44.735 2.475 RESID 55 (G): H 7.801 7.801 8.212 -0.411 RESID 56 (N): N 116.076 116.076 121.256 -5.180 RESID 56 (N): HA 4.997 4.997 5.372 -0.375 RESID 56 (N): CA 53.235 53.235 52.862 0.373 RESID 56 (N): CB 41.540 41.540 39.453 2.087 RESID 56 (N): H 7.919 7.919 7.907 0.012 RESID 57 (F): N 118.405 118.405 122.167 -3.762 RESID 57 (F): HA 5.043 5.043 5.042 0.001 RESID 57 (F): CA 56.786 56.786 57.331 -0.545 RESID 57 (F): CB 44.374 44.374 43.275 1.099 RESID 57 (F): H 9.203 9.203 9.028 0.175 RESID 58 (I): N 118.503 118.503 119.827 -1.324 RESID 58 (I): HA 4.507 4.507 4.666 -0.159 RESID 58 (I): CA 60.493 60.493 58.799 1.694 RESID 58 (I): CB 42.447 42.447 39.426 3.021 RESID 58 (I): H 9.222 9.222 9.211 0.011 RESID 59 (R): N 126.283 126.283 126.462 -0.179 RESID 59 (R): HA 5.111 5.111 5.510 -0.399 RESID 59 (R): CA 55.839 55.839 55.285 0.554 RESID 59 (R): CB 32.157 32.157 31.900 0.257 RESID 59 (R): H 9.298 9.298 8.674 0.624 RESID 60 (S): N 119.913 119.913 117.877 2.036 RESID 60 (S): HA 3.887 3.887 4.301 -0.414 RESID 60 (S): CA 62.373 62.373 60.995 1.378 RESID 60 (S): CB 62.777 62.777 63.344 -0.567 RESID 60 (S): H 9.698 9.698 8.621 1.077 RESID 61 (D): N 117.504 117.504 120.686 -3.182 RESID 61 (D): HA 4.764 4.764 4.477 0.287 RESID 61 (D): CA 53.789 53.789 56.409 -2.620 RESID 61 (D): CB 40.082 40.082 40.985 -0.903 RESID 61 (D): H 8.769 8.769 8.675 0.094 RESID 62 (Q): N 118.595 118.595 116.613 1.982 RESID 62 (Q): HA 4.779 4.779 4.680 0.099 RESID 62 (Q): CA 54.066 54.066 54.652 -0.586 RESID 62 (Q): CB 30.309 30.309 30.116 0.194 RESID 62 (Q): H 7.467 7.467 7.323 0.144 RESID 63 (P): HA 4.662 4.662 4.610 0.052 RESID 63 (P): CB 32.293 32.293 32.194 0.099 RESID 64 (D): N 116.697 116.697 117.436 -0.739 RESID 64 (D): HA 4.662 4.662 4.532 0.130 RESID 64 (D): CA 54.449 54.449 54.603 -0.154 RESID 64 (D): CB 41.201 41.201 40.990 0.211 RESID 64 (D): H 8.389 8.389 8.340 0.049 RESID 65 (K): N 119.781 119.781 120.013 -0.232 RESID 65 (K): HA 4.547 4.547 4.594 -0.047 RESID 65 (K): CA 55.469 55.469 55.253 0.216 RESID 65 (K): CB 34.796 34.796 33.667 1.129 RESID 65 (K): H 7.592 7.592 7.366 0.226 RESID 66 (L): N 125.131 125.131 125.923 -0.792 RESID 66 (L): HA 4.708 4.708 4.616 0.092 RESID 66 (L): CA 54.496 54.496 54.454 0.042 RESID 66 (L): CB 44.010 44.010 42.719 1.291 RESID 66 (L): H 8.300 8.300 8.479 -0.179 RESID 67 (I): N 124.524 124.524 125.808 -1.284 RESID 67 (I): HA 4.447 4.447 4.410 0.037 RESID 67 (I): CA 57.824 57.824 57.572 0.253 RESID 67 (I): CB 40.744 40.744 37.593 3.151 RESID 67 (I): H 9.427 9.427 9.153 0.274 RESID 68 (P): HA 4.649 4.649 4.718 -0.069 RESID 68 (P): CB 32.644 32.644 31.894 0.750 RESID 69 (Q): N 119.126 119.126 118.400 0.726 RESID 69 (Q): HA 3.730 3.730 4.163 -0.433 RESID 69 (Q): CA 59.447 59.447 57.971 1.476 RESID 69 (Q): CB 28.819 28.819 28.629 0.190 RESID 69 (Q): H 8.386 8.386 8.576 -0.190 RESID 70 (W): N 112.076 112.076 116.291 -4.215 RESID 70 (W): HA 4.525 4.525 5.045 -0.520 RESID 70 (W): CA 58.197 58.197 56.965 1.232 RESID 70 (W): CB 28.016 28.016 28.925 -0.909 RESID 70 (W): H 6.972 6.972 7.398 -0.426 RESID 71 (E): N 119.388 119.388 119.688 -0.300 RESID 71 (E): HA 4.249 4.249 4.561 -0.312 RESID 71 (E): CA 56.654 56.654 56.410 0.244 RESID 71 (E): CB 30.938 30.938 30.001 0.937 RESID 71 (E): H 7.386 7.386 7.361 0.025 RESID 72 (I): N 115.759 115.759 113.644 2.115 RESID 72 (I): HA 3.324 3.324 4.304 -0.980 RESID 72 (I): CA 64.205 64.205 61.416 2.789 RESID 72 (I): CB 38.012 38.012 38.040 -0.028 RESID 72 (I): H 6.754 6.754 7.377 -0.623 RESID 73 (F): N 115.942 115.942 119.170 -3.228 RESID 73 (F): HA 4.248 4.248 4.323 -0.075 RESID 73 (F): CA 56.514 56.514 57.519 -1.005 RESID 73 (F): CB 38.479 38.479 39.096 -0.617 RESID 73 (F): H 7.388 7.388 7.591 -0.203 RESID 74 (S): N 114.787 114.787 115.846 -1.059 RESID 74 (S): HA 4.358 4.358 4.356 0.002 RESID 74 (S): CA 58.265 58.265 60.026 -1.762 RESID 74 (S): CB 63.783 63.783 63.381 0.402 RESID 74 (S): H 7.203 7.203 8.189 -0.986 N HA C CA CB H RESID 5 (D): -4.935 -0.056 ----- 0.834 1.036 0.359 RESID 6 (A): -1.242 0.039 ----- -2.674 -1.495 0.421 RESID 7 (P): ----- -0.118 ----- 1.304 -0.125 ----- RESID 8 (S): 0.007 0.222 ----- -1.110 1.842 0.036 RESID 9 (G): -2.627 ----- ----- 0.304 ----- 0.466 RESID 10 (E): -0.842 0.049 ----- 1.137 1.397 -0.042 RESID 11 (P): ----- 0.041 ----- 0.798 1.998 ----- RESID 12 (D): -2.204 0.182 ----- 0.840 0.688 1.163 RESID 13 (V): -2.662 0.532 ----- -0.895 1.783 0.033 RESID 14 (T): -4.110 0.141 ----- -1.205 2.925 -0.433 RESID 15 (I): -2.884 0.846 ----- -0.525 2.168 0.190 RESID 16 (R): -3.292 -0.094 ----- 1.935 0.327 0.453 RESID 17 (Q): 0.962 0.040 ----- -0.130 -0.513 -0.039 RESID 18 (E): -1.421 -0.008 ----- 0.854 2.188 -0.596 RESID 19 (G): 2.785 ----- ----- 1.628 ----- 0.926 RESID 20 (D): -0.442 -0.249 ----- -0.588 0.097 0.094 RESID 21 (K): -0.085 -0.471 ----- 0.735 -0.666 0.179 RESID 22 (T): -2.702 -0.111 ----- -0.233 1.400 -0.688 RESID 23 (I): -3.065 0.592 ----- -1.379 2.933 -0.070 RESID 24 (Q): -4.115 0.328 ----- -0.474 0.367 0.304 RESID 25 (E): -2.194 0.030 ----- 0.008 2.399 0.117 RESID 26 (Y): -2.778 0.398 ----- -0.657 1.315 -0.188 RESID 27 (R): -4.071 0.400 ----- -0.935 2.638 0.376 RESID 28 (V): -6.147 0.174 ----- -2.301 1.399 0.408 RESID 29 (N): 11.246 -0.520 ----- 0.751 -0.217 1.664 RESID 30 (G): -5.865 ----- ----- 0.415 ----- 0.278 RESID 31 (F): 1.134 -0.310 ----- 1.000 0.009 0.386 RESID 32 (L): 0.875 0.102 ----- 0.829 1.120 0.008 RESID 33 (Y): 4.089 -0.257 ----- -0.018 -1.018 -0.148 RESID 34 (A): -0.720 0.027 ----- 0.990 0.635 0.179 RESID 35 (I): -4.676 0.196 ----- 0.015 2.821 0.552 RESID 36 (K): -1.692 -0.335 ----- 0.523 2.476 1.065 RESID 37 (V): -0.131 -0.557 ----- 2.369 -1.482 0.896 RESID 38 (V): -4.705 -0.128 ----- 0.825 1.773 -0.271 RESID 39 (P): ----- -0.662 ----- 0.944 -0.803 ----- RESID 40 (K): 1.940 -0.125 ----- 1.369 0.591 -0.324 RESID 41 (H): -4.010 0.131 ----- -0.383 1.718 0.130 RESID 42 (G): -1.919 ----- ----- -0.145 ----- -0.561 RESID 43 (K): 1.696 0.608 ----- -1.903 1.724 0.574 RESID 44 (P): ----- 0.216 ----- -0.279 1.806 ----- RESID 45 (Y): -3.503 0.098 ----- 1.307 0.423 -0.071 RESID 46 (F): -3.872 0.874 ----- -0.204 2.921 -0.467 RESID 47 (L): -3.588 0.493 ----- 0.053 2.600 0.631 RESID 48 (V): -2.956 -0.078 ----- -0.590 2.081 -0.051 RESID 49 (R): 1.714 -1.234 ----- 2.067 1.791 -0.356 RESID 50 (A): 1.512 0.108 ----- 0.002 0.458 0.180 RESID 51 (D): -6.673 0.003 ----- -0.404 0.957 0.405 RESID 52 (G): -4.883 ----- ----- 1.103 ----- 0.057 RESID 53 (S): -2.515 0.035 ----- 2.525 0.973 0.047 RESID 54 (D): -2.160 0.131 ----- 0.575 0.122 0.392 RESID 55 (G): 2.492 ----- ----- 2.475 ----- -0.411 RESID 56 (N): -5.180 -0.375 ----- 0.373 2.087 0.012 RESID 57 (F): -3.762 0.001 ----- -0.545 1.099 0.175 RESID 58 (I): -1.324 -0.159 ----- 1.694 3.021 0.011 RESID 59 (R): -0.179 -0.399 ----- 0.554 0.257 0.624 RESID 60 (S): 2.036 -0.414 ----- 1.378 -0.567 1.077 RESID 61 (D): -3.182 0.287 ----- -2.620 -0.903 0.094 RESID 62 (Q): 1.982 0.099 ----- -0.586 0.194 0.144 RESID 63 (P): ----- 0.052 ----- ----- 0.099 ----- RESID 64 (D): -0.739 0.130 ----- -0.154 0.211 0.049 RESID 65 (K): -0.232 -0.047 ----- 0.216 1.129 0.226 RESID 66 (L): -0.792 0.092 ----- 0.042 1.291 -0.179 RESID 67 (I): -1.284 0.037 ----- 0.253 3.151 0.274 RESID 68 (P): ----- -0.069 ----- ----- 0.750 ----- RESID 69 (Q): 0.726 -0.433 ----- 1.476 0.190 -0.190 RESID 70 (W): -4.215 -0.520 ----- 1.232 -0.909 -0.426 RESID 71 (E): -0.300 -0.312 ----- 0.244 0.937 0.025 RESID 72 (I): 2.115 -0.980 ----- 2.789 -0.028 -0.623 RESID 73 (F): -3.228 -0.075 ----- -1.005 -0.617 -0.203 RESID 74 (S): -1.059 0.002 ----- -1.762 0.402 -0.986 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 64 Average Difference: 1.466 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 65 Average Difference: 0.023 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 69 Average Difference: -0.276 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.527 ppm Count: 65 Average Difference: -0.950 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 64 Average Difference: -0.131 +/- 0.475 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.321 -0.031 RESID 2 (A): CA 53.589 53.589 52.776 0.813 RESID 2 (A): CB 19.556 19.556 19.157 0.399 RESID 5 (D): N 116.992 116.992 121.357 -4.365 RESID 5 (D): HA 4.622 4.622 4.711 -0.089 RESID 5 (D): CA 54.508 54.508 54.432 0.076 RESID 5 (D): CB 41.375 41.375 41.559 -0.184 RESID 5 (D): H 8.372 8.372 8.278 0.094 RESID 6 (A): N 124.275 124.275 126.992 -2.717 RESID 6 (A): HA 4.582 4.582 4.531 0.051 RESID 6 (A): CA 48.068 48.068 50.645 -2.578 RESID 6 (A): CB 18.765 18.765 18.707 0.058 RESID 6 (A): H 7.984 7.984 8.366 -0.382 RESID 7 (P): HA 4.486 4.486 4.558 -0.072 RESID 7 (P): CA 63.406 63.406 61.767 1.639 RESID 7 (P): CB 32.491 32.491 32.609 -0.118 RESID 8 (S): N 115.947 115.947 115.176 0.771 RESID 8 (S): HA 4.483 4.483 4.354 0.129 RESID 8 (S): CA 58.635 58.635 59.218 -0.583 RESID 8 (S): CB 64.447 64.447 62.761 1.686 RESID 8 (S): H 8.424 8.424 8.341 0.083 RESID 9 (G): N 109.902 109.902 113.198 -3.296 RESID 9 (G): CA 45.804 45.804 44.950 0.854 RESID 9 (G): H 8.352 8.352 8.576 -0.224 RESID 10 (E): N 119.364 119.364 120.005 -0.641 RESID 10 (E): HA 4.808 4.808 4.607 0.201 RESID 10 (E): CA 53.481 53.481 52.593 0.888 RESID 10 (E): CB 30.956 30.956 29.744 1.212 RESID 10 (E): H 8.071 8.071 8.408 -0.337 RESID 11 (P): HA 5.012 5.012 4.819 0.193 RESID 11 (P): CA 63.350 63.350 62.627 0.723 RESID 11 (P): CB 34.176 34.176 31.950 2.226 RESID 12 (D): N 122.007 122.007 125.796 -3.789 RESID 12 (D): HA 5.030 5.030 4.627 0.403 RESID 12 (D): CA 53.249 53.249 54.015 -0.766 RESID 12 (D): CB 45.006 45.006 42.759 2.247 RESID 12 (D): H 9.396 9.396 8.284 1.112 RESID 13 (V): N 120.517 120.517 125.548 -5.031 RESID 13 (V): HA 5.090 5.090 4.512 0.578 RESID 13 (V): CA 59.653 59.653 60.475 -0.822 RESID 13 (V): CB 35.347 35.347 32.849 2.498 RESID 13 (V): H 8.402 8.402 8.355 0.047 RESID 14 (T): N 122.388 122.388 126.592 -4.204 RESID 14 (T): HA 4.465 4.465 4.412 0.053 RESID 14 (T): CA 61.591 61.591 61.765 -0.174 RESID 14 (T): CB 71.537 71.537 68.938 2.599 RESID 14 (T): H 8.397 8.397 8.914 -0.517 RESID 15 (I): N 125.929 125.929 128.853 -2.924 RESID 15 (I): HA 4.882 4.882 3.898 0.984 RESID 15 (I): CA 60.655 60.655 61.437 -0.782 RESID 15 (I): CB 40.004 40.004 37.110 2.894 RESID 15 (I): H 8.628 8.628 8.495 0.133 RESID 16 (R): N 125.332 125.332 127.923 -2.591 RESID 16 (R): HA 4.662 4.662 4.587 0.075 RESID 16 (R): CA 54.731 54.731 52.800 1.931 RESID 16 (R): CB 33.731 33.731 32.220 1.511 RESID 16 (R): H 9.057 9.057 8.636 0.421 RESID 17 (Q): N 121.044 121.044 119.766 1.278 RESID 17 (Q): HA 4.803 4.803 4.620 0.183 RESID 17 (Q): CA 55.241 55.241 55.259 -0.018 RESID 17 (Q): CB 30.461 30.461 30.064 0.397 RESID 17 (Q): H 8.508 8.508 8.475 0.033 RESID 18 (E): N 125.409 125.409 125.100 0.309 RESID 18 (E): HA 4.529 4.529 4.504 0.025 RESID 18 (E): CA 55.018 55.018 54.466 0.552 RESID 18 (E): CB 31.654 31.654 28.718 2.936 RESID 18 (E): H 8.394 8.394 8.601 -0.207 RESID 19 (G): N 114.286 114.286 116.419 -2.133 RESID 19 (G): CA 47.887 47.887 46.870 1.017 RESID 19 (G): H 8.804 8.804 8.419 0.385 RESID 20 (D): N 124.137 124.137 125.353 -1.216 RESID 20 (D): HA 4.536 4.536 4.694 -0.158 RESID 20 (D): CA 54.019 54.019 54.608 -0.589 RESID 20 (D): CB 41.053 41.053 41.286 -0.233 RESID 20 (D): H 8.519 8.519 8.340 0.179 RESID 21 (K): N 116.711 116.711 119.559 -2.848 RESID 21 (K): HA 4.648 4.648 4.838 -0.190 RESID 21 (K): CA 55.468 55.468 54.695 0.773 RESID 21 (K): CB 34.941 34.941 33.164 1.777 RESID 21 (K): H 7.696 7.696 7.567 0.129 RESID 22 (T): N 118.655 118.655 123.804 -5.149 RESID 22 (T): HA 4.541 4.541 4.626 -0.085 RESID 22 (T): CA 62.936 62.936 62.743 0.193 RESID 22 (T): CB 70.275 70.275 68.661 1.614 RESID 22 (T): H 7.994 7.994 8.752 -0.758 RESID 23 (I): N 126.114 126.114 129.390 -3.276 RESID 23 (I): HA 4.699 4.699 4.125 0.574 RESID 23 (I): CA 59.119 59.119 60.751 -1.632 RESID 23 (I): CB 40.729 40.729 37.347 3.382 RESID 23 (I): H 8.957 8.957 8.435 0.522 RESID 24 (Q): N 123.560 123.560 128.431 -4.871 RESID 24 (Q): HA 5.121 5.121 4.662 0.459 RESID 24 (Q): CA 53.653 53.653 54.513 -0.860 RESID 24 (Q): CB 30.573 30.573 28.995 1.578 RESID 24 (Q): H 8.932 8.932 8.900 0.032 RESID 25 (E): N 122.651 122.651 125.062 -2.411 RESID 25 (E): HA 4.462 4.462 4.486 -0.024 RESID 25 (E): CA 55.548 55.548 55.566 -0.018 RESID 25 (E): CB 32.644 32.644 30.516 2.128 RESID 25 (E): H 8.987 8.987 8.944 0.043 RESID 26 (Y): N 124.044 124.044 126.582 -2.538 RESID 26 (Y): HA 4.756 4.756 4.574 0.182 RESID 26 (Y): CA 58.317 58.317 58.426 -0.109 RESID 26 (Y): CB 38.543 38.543 37.209 1.335 RESID 26 (Y): H 8.930 8.930 9.174 -0.244 RESID 27 (R): N 119.739 119.739 124.169 -4.430 RESID 27 (R): HA 5.657 5.657 5.127 0.530 RESID 27 (R): CA 53.860 53.860 54.599 -0.739 RESID 27 (R): CB 36.310 36.310 33.019 3.291 RESID 27 (R): H 8.496 8.496 8.871 -0.375 RESID 28 (V): N 115.698 115.698 122.432 -6.734 RESID 28 (V): HA 4.526 4.526 4.164 0.362 RESID 28 (V): CA 60.002 60.002 64.661 -4.659 RESID 28 (V): CB 34.889 34.889 32.737 2.152 RESID 28 (V): H 8.716 8.716 8.161 0.555 RESID 29 (N): N 128.827 128.827 117.555 11.272 RESID 29 (N): HA 4.309 4.309 4.980 -0.671 RESID 29 (N): CA 54.385 54.385 53.342 1.043 RESID 29 (N): CB 38.270 38.270 38.928 -0.659 RESID 29 (N): H 9.605 9.605 8.313 1.292 RESID 30 (G): N 103.111 103.111 108.182 -5.071 RESID 30 (G): CA 45.901 45.901 45.353 0.548 RESID 30 (G): H 8.784 8.784 8.437 0.347 RESID 31 (F): N 123.693 123.693 122.212 1.481 RESID 31 (F): HA 4.529 4.529 4.808 -0.279 RESID 31 (F): CA 57.924 57.924 56.748 1.176 RESID 31 (F): CB 40.207 40.207 41.188 -0.981 RESID 31 (F): H 8.191 8.191 7.694 0.497 RESID 32 (L): N 130.348 130.348 129.049 1.299 RESID 32 (L): HA 4.427 4.427 4.248 0.179 RESID 32 (L): CA 55.517 55.517 55.041 0.475 RESID 32 (L): CB 42.468 42.468 41.627 0.841 RESID 32 (L): H 8.171 8.171 8.231 -0.060 RESID 33 (Y): N 124.923 124.923 121.013 3.910 RESID 33 (Y): HA 4.557 4.557 4.899 -0.342 RESID 33 (Y): CA 56.404 56.404 57.075 -0.671 RESID 33 (Y): CB 39.131 39.131 40.323 -1.192 RESID 33 (Y): H 8.415 8.415 8.697 -0.282 RESID 34 (A): N 120.211 120.211 120.537 -0.326 RESID 34 (A): HA 5.528 5.528 5.408 0.120 RESID 34 (A): CA 52.196 52.196 51.212 0.984 RESID 34 (A): CB 22.633 22.633 22.153 0.480 RESID 34 (A): H 7.399 7.399 7.126 0.273 RESID 35 (I): N 118.197 118.197 121.949 -3.752 RESID 35 (I): HA 5.157 5.157 5.023 0.134 RESID 35 (I): CA 60.000 60.000 60.067 -0.067 RESID 35 (I): CB 43.639 43.639 42.152 1.487 RESID 35 (I): H 9.224 9.224 8.742 0.482 RESID 36 (K): N 127.872 127.872 128.563 -0.691 RESID 36 (K): HA 4.204 4.204 4.721 -0.517 RESID 36 (K): CA 55.245 55.245 54.507 0.738 RESID 36 (K): CB 36.092 36.092 34.260 1.832 RESID 36 (K): H 9.708 9.708 8.932 0.776 RESID 37 (V): N 128.005 128.005 128.114 -0.109 RESID 37 (V): HA 4.043 4.043 4.579 -0.536 RESID 37 (V): CA 61.840 61.840 59.863 1.977 RESID 37 (V): CB 32.523 32.523 34.223 -1.700 RESID 37 (V): H 8.551 8.551 7.867 0.684 RESID 38 (V): N 125.034 125.034 129.208 -4.174 RESID 38 (V): HA 4.277 4.277 4.468 -0.191 RESID 38 (V): CA 59.287 59.287 57.982 1.305 RESID 38 (V): CB 32.568 32.568 31.373 1.195 RESID 38 (V): H 8.668 8.668 8.854 -0.186 RESID 39 (P): HA 4.565 4.565 4.753 -0.188 RESID 39 (P): CA 62.202 62.202 62.047 0.155 RESID 39 (P): CB 32.887 32.887 32.296 0.591 RESID 40 (K): N 121.622 121.622 120.622 1.000 RESID 40 (K): HA 3.877 3.877 3.992 -0.115 RESID 40 (K): CA 58.950 58.950 57.324 1.626 RESID 40 (K): CB 32.988 32.988 32.291 0.697 RESID 40 (K): H 8.275 8.275 8.290 -0.015 RESID 41 (H): N 114.012 114.012 117.498 -3.486 RESID 41 (H): HA 4.795 4.795 4.758 0.037 RESID 41 (H): CA 54.904 54.904 55.275 -0.371 RESID 41 (H): CB 30.835 30.835 29.250 1.585 RESID 41 (H): H 8.040 8.040 7.770 0.270 RESID 42 (G): N 109.068 109.068 111.561 -2.493 RESID 42 (G): CA 44.482 44.482 45.263 -0.781 RESID 42 (G): H 7.966 7.966 8.438 -0.472 RESID 43 (K): N 120.287 120.287 121.285 -0.998 RESID 43 (K): HA 4.680 4.680 4.660 0.020 RESID 43 (K): CA 54.392 54.392 53.486 0.906 RESID 43 (K): CB 33.511 33.511 34.185 -0.674 RESID 43 (K): H 8.209 8.209 8.020 0.189 RESID 44 (P): HA 5.013 5.013 4.918 0.095 RESID 44 (P): CA 62.744 62.744 62.671 0.073 RESID 44 (P): CB 33.747 33.747 32.035 1.712 RESID 45 (Y): N 115.140 115.140 120.472 -5.332 RESID 45 (Y): HA 4.897 4.897 4.862 0.035 RESID 45 (Y): CA 56.387 56.387 55.078 1.310 RESID 45 (Y): CB 40.574 40.574 40.377 0.197 RESID 45 (Y): H 8.176 8.176 8.194 -0.018 RESID 46 (F): N 115.001 115.001 118.527 -3.526 RESID 46 (F): HA 5.662 5.662 5.391 0.271 RESID 46 (F): CA 56.395 56.395 56.043 0.352 RESID 46 (F): CB 43.736 43.736 42.045 1.691 RESID 46 (F): H 8.607 8.607 8.997 -0.390 RESID 47 (L): N 121.747 121.747 123.090 -1.343 RESID 47 (L): HA 5.339 5.339 5.053 0.286 RESID 47 (L): CA 54.116 54.116 53.900 0.216 RESID 47 (L): CB 44.357 44.357 43.517 0.840 RESID 47 (L): H 9.631 9.631 9.102 0.529 RESID 48 (V): N 122.850 122.850 124.711 -1.861 RESID 48 (V): HA 4.476 4.476 4.499 -0.023 RESID 48 (V): CA 61.559 61.559 61.501 0.058 RESID 48 (V): CB 35.232 35.232 32.666 2.566 RESID 48 (V): H 9.334 9.334 9.197 0.137 RESID 49 (R): N 129.488 129.488 127.970 1.518 RESID 49 (R): HA 3.045 3.045 4.062 -1.017 RESID 49 (R): CA 56.623 56.623 54.965 1.658 RESID 49 (R): CB 31.326 31.326 29.860 1.466 RESID 49 (R): H 8.451 8.451 8.635 -0.184 RESID 50 (A): N 131.016 131.016 130.188 0.828 RESID 50 (A): HA 4.418 4.418 4.217 0.201 RESID 50 (A): CA 51.502 51.502 51.837 -0.335 RESID 50 (A): CB 20.364 20.364 19.671 0.693 RESID 50 (A): H 8.524 8.524 8.016 0.508 RESID 51 (D): N 112.516 112.516 120.057 -7.541 RESID 51 (D): HA 4.413 4.413 4.393 0.020 RESID 51 (D): CA 54.301 54.301 55.502 -1.201 RESID 51 (D): CB 41.710 41.710 40.744 0.966 RESID 51 (D): H 8.597 8.597 8.343 0.254 RESID 52 (G): N 106.147 106.147 113.477 -7.330 RESID 52 (G): CA 45.499 45.499 45.033 0.466 RESID 52 (G): H 8.378 8.378 8.625 -0.247 RESID 53 (S): N 115.000 115.000 115.651 -0.651 RESID 53 (S): HA 4.439 4.439 4.044 0.395 RESID 53 (S): CA 60.282 60.282 59.032 1.250 RESID 53 (S): CB 64.175 64.175 62.215 1.960 RESID 53 (S): H 8.677 8.677 8.108 0.569 RESID 54 (D): N 119.220 119.220 120.617 -1.397 RESID 54 (D): HA 4.595 4.595 4.437 0.158 RESID 54 (D): CA 55.689 55.689 56.007 -0.318 RESID 54 (D): CB 41.326 41.326 41.259 0.067 RESID 54 (D): H 8.364 8.364 8.368 -0.004 RESID 55 (G): N 107.460 107.460 103.536 3.924 RESID 55 (G): CA 47.210 47.210 44.734 2.476 RESID 55 (G): H 7.801 7.801 7.960 -0.159 RESID 56 (N): N 116.076 116.076 116.295 -0.219 RESID 56 (N): HA 4.997 4.997 5.224 -0.227 RESID 56 (N): CA 53.235 53.235 52.042 1.193 RESID 56 (N): CB 41.540 41.540 42.226 -0.686 RESID 56 (N): H 7.919 7.919 7.394 0.524 RESID 57 (F): N 118.405 118.405 117.966 0.439 RESID 57 (F): HA 5.043 5.043 5.164 -0.121 RESID 57 (F): CA 56.786 56.786 56.630 0.156 RESID 57 (F): CB 44.374 44.374 43.522 0.852 RESID 57 (F): H 9.203 9.203 8.260 0.943 RESID 58 (I): N 118.503 118.503 121.163 -2.660 RESID 58 (I): HA 4.507 4.507 4.522 -0.015 RESID 58 (I): CA 60.493 60.493 58.868 1.625 RESID 58 (I): CB 42.447 42.447 37.714 4.733 RESID 58 (I): H 9.222 9.222 9.149 0.073 RESID 59 (R): N 126.283 126.283 128.806 -2.523 RESID 59 (R): HA 5.111 5.111 5.187 -0.076 RESID 59 (R): CA 55.839 55.839 55.761 0.078 RESID 59 (R): CB 32.157 32.157 31.796 0.361 RESID 59 (R): H 9.298 9.298 8.844 0.454 RESID 60 (S): N 119.913 119.913 123.932 -4.019 RESID 60 (S): HA 3.887 3.887 4.305 -0.418 RESID 60 (S): CA 62.373 62.373 61.483 0.890 RESID 60 (S): CB 62.777 62.777 63.246 -0.469 RESID 60 (S): H 9.698 9.698 9.093 0.605 RESID 61 (D): N 117.504 117.504 119.797 -2.293 RESID 61 (D): HA 4.764 4.764 4.665 0.099 RESID 61 (D): CA 53.789 53.789 56.158 -2.369 RESID 61 (D): CB 40.082 40.082 41.083 -1.001 RESID 61 (D): H 8.769 8.769 8.530 0.239 RESID 62 (Q): N 118.595 118.595 117.386 1.209 RESID 62 (Q): HA 4.779 4.779 4.775 0.004 RESID 62 (Q): CA 54.066 54.066 53.899 0.167 RESID 62 (Q): CB 30.309 30.309 29.937 0.372 RESID 62 (Q): H 7.467 7.467 7.517 -0.050 RESID 63 (P): HA 4.662 4.662 4.607 0.055 RESID 63 (P): CB 32.293 32.293 32.195 0.098 RESID 64 (D): N 116.697 116.697 119.409 -2.712 RESID 64 (D): HA 4.662 4.662 4.432 0.230 RESID 64 (D): CA 54.449 54.449 56.465 -2.016 RESID 64 (D): CB 41.201 41.201 40.933 0.268 RESID 64 (D): H 8.389 8.389 8.782 -0.393 RESID 65 (K): N 119.781 119.781 117.030 2.751 RESID 65 (K): HA 4.547 4.547 4.568 -0.021 RESID 65 (K): CA 55.469 55.469 54.802 0.667 RESID 65 (K): CB 34.796 34.796 33.899 0.897 RESID 65 (K): H 7.592 7.592 7.553 0.039 RESID 66 (L): N 125.131 125.131 120.465 4.666 RESID 66 (L): HA 4.708 4.708 4.388 0.320 RESID 66 (L): CA 54.496 54.496 54.025 0.471 RESID 66 (L): CB 44.010 44.010 42.985 1.025 RESID 66 (L): H 8.300 8.300 8.304 -0.004 RESID 67 (I): N 124.524 124.524 125.026 -0.502 RESID 67 (I): HA 4.447 4.447 4.267 0.180 RESID 67 (I): CA 57.824 57.824 57.643 0.181 RESID 67 (I): CB 40.744 40.744 37.137 3.607 RESID 67 (I): H 9.427 9.427 8.942 0.485 RESID 68 (P): HA 4.649 4.649 4.533 0.116 RESID 68 (P): CB 32.644 32.644 31.941 0.703 RESID 69 (Q): N 119.126 119.126 119.312 -0.186 RESID 69 (Q): HA 3.730 3.730 3.968 -0.238 RESID 69 (Q): CA 59.447 59.447 59.824 -0.377 RESID 69 (Q): CB 28.819 28.819 28.751 0.068 RESID 69 (Q): H 8.386 8.386 8.386 -0.000 RESID 70 (W): N 112.076 112.076 114.729 -2.653 RESID 70 (W): HA 4.525 4.525 3.189 1.336 RESID 70 (W): CA 58.197 58.197 57.937 0.260 RESID 70 (W): CB 28.016 28.016 28.243 -0.227 RESID 70 (W): H 6.972 6.972 7.870 -0.898 RESID 71 (E): N 119.388 119.388 117.768 1.620 RESID 71 (E): HA 4.249 4.249 4.171 0.078 RESID 71 (E): CA 56.654 56.654 57.130 -0.476 RESID 71 (E): CB 30.938 30.938 30.367 0.570 RESID 71 (E): H 7.386 7.386 6.803 0.583 RESID 72 (I): N 115.759 115.759 118.243 -2.484 RESID 72 (I): HA 3.324 3.324 3.724 -0.400 RESID 72 (I): CA 64.205 64.205 64.311 -0.106 RESID 72 (I): CB 38.012 38.012 37.922 0.090 RESID 72 (I): H 6.754 6.754 7.214 -0.460 RESID 73 (F): N 115.942 115.942 117.189 -1.247 RESID 73 (F): HA 4.248 4.248 4.711 -0.463 RESID 73 (F): CA 56.514 56.514 55.867 0.647 RESID 73 (F): CB 38.479 38.479 37.197 1.282 RESID 73 (F): H 7.388 7.388 7.587 -0.199 RESID 74 (S): N 114.787 114.787 116.767 -1.980 RESID 74 (S): HA 4.358 4.358 4.492 -0.134 RESID 74 (S): CA 58.265 58.265 59.236 -0.971 RESID 74 (S): CB 63.783 63.783 63.541 0.242 RESID 74 (S): H 7.203 7.203 7.674 -0.471 N HA C CA CB H RESID 5 (D): -4.365 -0.089 ----- 0.076 -0.184 0.094 RESID 6 (A): -2.717 0.051 ----- -2.578 0.058 -0.382 RESID 7 (P): ----- -0.072 ----- 1.639 -0.118 ----- RESID 8 (S): 0.771 0.129 ----- -0.583 1.686 0.083 RESID 9 (G): -3.296 ----- ----- 0.854 ----- -0.224 RESID 10 (E): -0.641 0.201 ----- 0.888 1.212 -0.337 RESID 11 (P): ----- 0.193 ----- 0.723 2.226 ----- RESID 12 (D): -3.789 0.403 ----- -0.766 2.247 1.112 RESID 13 (V): -5.031 0.578 ----- -0.822 2.498 0.047 RESID 14 (T): -4.204 0.053 ----- -0.174 2.599 -0.517 RESID 15 (I): -2.924 0.984 ----- -0.782 2.894 0.133 RESID 16 (R): -2.591 0.075 ----- 1.931 1.511 0.421 RESID 17 (Q): 1.278 0.183 ----- -0.018 0.397 0.033 RESID 18 (E): 0.309 0.025 ----- 0.552 2.936 -0.207 RESID 19 (G): -2.133 ----- ----- 1.017 ----- 0.385 RESID 20 (D): -1.216 -0.158 ----- -0.589 -0.233 0.179 RESID 21 (K): -2.848 -0.190 ----- 0.773 1.777 0.129 RESID 22 (T): -5.149 -0.085 ----- 0.193 1.614 -0.758 RESID 23 (I): -3.276 0.574 ----- -1.632 3.382 0.522 RESID 24 (Q): -4.871 0.459 ----- -0.860 1.578 0.032 RESID 25 (E): -2.411 -0.024 ----- -0.018 2.128 0.043 RESID 26 (Y): -2.538 0.182 ----- -0.109 1.335 -0.244 RESID 27 (R): -4.430 0.530 ----- -0.739 3.291 -0.375 RESID 28 (V): -6.734 0.362 ----- -4.659 2.152 0.555 RESID 29 (N): 11.272 -0.671 ----- 1.043 -0.659 1.292 RESID 30 (G): -5.071 ----- ----- 0.548 ----- 0.347 RESID 31 (F): 1.481 -0.279 ----- 1.176 -0.981 0.497 RESID 32 (L): 1.299 0.179 ----- 0.475 0.841 -0.060 RESID 33 (Y): 3.910 -0.342 ----- -0.671 -1.192 -0.282 RESID 34 (A): -0.326 0.120 ----- 0.984 0.480 0.273 RESID 35 (I): -3.752 0.134 ----- -0.067 1.487 0.482 RESID 36 (K): -0.691 -0.517 ----- 0.738 1.832 0.776 RESID 37 (V): -0.109 -0.536 ----- 1.977 -1.700 0.684 RESID 38 (V): -4.174 -0.191 ----- 1.305 1.195 -0.186 RESID 39 (P): ----- -0.188 ----- 0.155 0.591 ----- RESID 40 (K): 1.000 -0.115 ----- 1.626 0.697 -0.015 RESID 41 (H): -3.486 0.037 ----- -0.371 1.585 0.270 RESID 42 (G): -2.493 ----- ----- -0.781 ----- -0.472 RESID 43 (K): -0.998 0.020 ----- 0.906 -0.674 0.189 RESID 44 (P): ----- 0.095 ----- 0.073 1.712 ----- RESID 45 (Y): -5.332 0.035 ----- 1.310 0.197 -0.018 RESID 46 (F): -3.526 0.271 ----- 0.352 1.691 -0.390 RESID 47 (L): -1.343 0.286 ----- 0.216 0.840 0.529 RESID 48 (V): -1.861 -0.023 ----- 0.058 2.566 0.137 RESID 49 (R): 1.518 -1.017 ----- 1.658 1.466 -0.184 RESID 50 (A): 0.828 0.201 ----- -0.335 0.693 0.508 RESID 51 (D): -7.541 0.020 ----- -1.201 0.966 0.254 RESID 52 (G): -7.330 ----- ----- 0.466 ----- -0.247 RESID 53 (S): -0.651 0.395 ----- 1.250 1.960 0.569 RESID 54 (D): -1.397 0.158 ----- -0.318 0.067 -0.004 RESID 55 (G): 3.924 ----- ----- 2.476 ----- -0.159 RESID 56 (N): -0.219 -0.227 ----- 1.193 -0.686 0.524 RESID 57 (F): 0.439 -0.121 ----- 0.156 0.852 0.943 RESID 58 (I): -2.660 -0.015 ----- 1.625 4.733 0.073 RESID 59 (R): -2.523 -0.076 ----- 0.078 0.361 0.454 RESID 60 (S): -4.019 -0.418 ----- 0.890 -0.469 0.605 RESID 61 (D): -2.293 0.099 ----- -2.369 -1.001 0.239 RESID 62 (Q): 1.209 0.004 ----- 0.167 0.372 -0.050 RESID 63 (P): ----- 0.055 ----- ----- 0.098 ----- RESID 64 (D): -2.712 0.230 ----- -2.016 0.268 -0.393 RESID 65 (K): 2.751 -0.021 ----- 0.667 0.897 0.039 RESID 66 (L): 4.666 0.320 ----- 0.471 1.025 -0.004 RESID 67 (I): -0.502 0.180 ----- 0.181 3.607 0.485 RESID 68 (P): ----- 0.116 ----- ----- 0.703 ----- RESID 69 (Q): -0.186 -0.238 ----- -0.377 0.068 -0.000 RESID 70 (W): -2.653 1.336 ----- 0.260 -0.227 -0.898 RESID 71 (E): 1.620 0.078 ----- -0.476 0.570 0.583 RESID 72 (I): -2.484 -0.400 ----- -0.106 0.090 -0.460 RESID 73 (F): -1.247 -0.463 ----- 0.647 1.282 -0.199 RESID 74 (S): -1.980 -0.134 ----- -0.971 0.242 -0.471 DATA CS_STAT_INFO N RMS: 3.450 ppm Count: 64 Average Difference: 1.569 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 65 Average Difference: -0.042 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 69 Average Difference: -0.148 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.613 ppm Count: 65 Average Difference: -1.013 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 64 Average Difference: -0.109 +/- 0.432 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.117 0.173 RESID 2 (A): CA 53.589 53.589 52.592 0.997 RESID 2 (A): CB 19.556 19.556 18.648 0.908 RESID 5 (D): N 116.992 116.992 122.809 -5.817 RESID 5 (D): HA 4.622 4.622 4.728 -0.106 RESID 5 (D): CA 54.508 54.508 53.950 0.558 RESID 5 (D): CB 41.375 41.375 41.573 -0.198 RESID 5 (D): H 8.372 8.372 8.343 0.029 RESID 6 (A): N 124.275 124.275 129.372 -5.097 RESID 6 (A): HA 4.582 4.582 4.602 -0.020 RESID 6 (A): CA 48.068 48.068 50.182 -2.114 RESID 6 (A): CB 18.765 18.765 18.378 0.387 RESID 6 (A): H 7.984 7.984 8.343 -0.359 RESID 7 (P): HA 4.486 4.486 4.659 -0.173 RESID 7 (P): CA 63.406 63.406 62.169 1.237 RESID 7 (P): CB 32.491 32.491 32.404 0.087 RESID 8 (S): N 115.947 115.947 114.570 1.377 RESID 8 (S): HA 4.483 4.483 4.458 0.025 RESID 8 (S): CA 58.635 58.635 57.568 1.067 RESID 8 (S): CB 64.447 64.447 64.062 0.385 RESID 8 (S): H 8.424 8.424 8.258 0.166 RESID 9 (G): N 109.902 109.902 108.877 1.025 RESID 9 (G): CA 45.804 45.804 45.224 0.580 RESID 9 (G): H 8.352 8.352 8.443 -0.091 RESID 10 (E): N 119.364 119.364 119.344 0.020 RESID 10 (E): HA 4.808 4.808 4.147 0.661 RESID 10 (E): CA 53.481 53.481 56.015 -2.534 RESID 10 (E): CB 30.956 30.956 28.830 2.126 RESID 10 (E): H 8.071 8.071 8.093 -0.022 RESID 11 (P): HA 5.012 5.012 4.641 0.371 RESID 11 (P): CA 63.350 63.350 62.593 0.756 RESID 11 (P): CB 34.176 34.176 31.489 2.687 RESID 12 (D): N 122.007 122.007 123.851 -1.844 RESID 12 (D): HA 5.030 5.030 4.684 0.346 RESID 12 (D): CA 53.249 53.249 53.294 -0.045 RESID 12 (D): CB 45.006 45.006 43.642 1.364 RESID 12 (D): H 9.396 9.396 8.147 1.249 RESID 13 (V): N 120.517 120.517 122.425 -1.908 RESID 13 (V): HA 5.090 5.090 4.697 0.393 RESID 13 (V): CA 59.653 59.653 59.157 0.496 RESID 13 (V): CB 35.347 35.347 34.059 1.288 RESID 13 (V): H 8.402 8.402 8.224 0.178 RESID 14 (T): N 122.388 122.388 125.009 -2.621 RESID 14 (T): HA 4.465 4.465 4.474 -0.009 RESID 14 (T): CA 61.591 61.591 61.928 -0.337 RESID 14 (T): CB 71.537 71.537 69.043 2.494 RESID 14 (T): H 8.397 8.397 8.735 -0.338 RESID 15 (I): N 125.929 125.929 128.770 -2.841 RESID 15 (I): HA 4.882 4.882 4.211 0.671 RESID 15 (I): CA 60.655 60.655 61.054 -0.399 RESID 15 (I): CB 40.004 40.004 37.732 2.272 RESID 15 (I): H 8.628 8.628 8.688 -0.060 RESID 16 (R): N 125.332 125.332 128.697 -3.365 RESID 16 (R): HA 4.662 4.662 4.699 -0.037 RESID 16 (R): CA 54.731 54.731 53.064 1.667 RESID 16 (R): CB 33.731 33.731 31.970 1.761 RESID 16 (R): H 9.057 9.057 9.049 0.008 RESID 17 (Q): N 121.044 121.044 119.228 1.816 RESID 17 (Q): HA 4.803 4.803 4.628 0.175 RESID 17 (Q): CA 55.241 55.241 55.592 -0.351 RESID 17 (Q): CB 30.461 30.461 31.210 -0.749 RESID 17 (Q): H 8.508 8.508 8.608 -0.100 RESID 18 (E): N 125.409 125.409 125.858 -0.449 RESID 18 (E): HA 4.529 4.529 4.571 -0.042 RESID 18 (E): CA 55.018 55.018 54.406 0.612 RESID 18 (E): CB 31.654 31.654 28.635 3.019 RESID 18 (E): H 8.394 8.394 8.631 -0.237 RESID 19 (G): N 114.286 114.286 114.966 -0.680 RESID 19 (G): CA 47.887 47.887 46.359 1.528 RESID 19 (G): H 8.804 8.804 8.067 0.737 RESID 20 (D): N 124.137 124.137 125.437 -1.300 RESID 20 (D): HA 4.536 4.536 4.791 -0.255 RESID 20 (D): CA 54.019 54.019 53.867 0.152 RESID 20 (D): CB 41.053 41.053 41.466 -0.413 RESID 20 (D): H 8.519 8.519 8.534 -0.015 RESID 21 (K): N 116.711 116.711 119.705 -2.994 RESID 21 (K): HA 4.648 4.648 4.992 -0.344 RESID 21 (K): CA 55.468 55.468 54.775 0.693 RESID 21 (K): CB 34.941 34.941 32.988 1.953 RESID 21 (K): H 7.696 7.696 7.346 0.350 RESID 22 (T): N 118.655 118.655 122.953 -4.298 RESID 22 (T): HA 4.541 4.541 4.448 0.093 RESID 22 (T): CA 62.936 62.936 63.060 -0.124 RESID 22 (T): CB 70.275 70.275 69.579 0.696 RESID 22 (T): H 7.994 7.994 8.736 -0.742 RESID 23 (I): N 126.114 126.114 128.000 -1.886 RESID 23 (I): HA 4.699 4.699 4.059 0.640 RESID 23 (I): CA 59.119 59.119 58.749 0.370 RESID 23 (I): CB 40.729 40.729 36.430 4.299 RESID 23 (I): H 8.957 8.957 8.890 0.067 RESID 24 (Q): N 123.560 123.560 127.632 -4.072 RESID 24 (Q): HA 5.121 5.121 4.781 0.340 RESID 24 (Q): CA 53.653 53.653 54.287 -0.634 RESID 24 (Q): CB 30.573 30.573 29.338 1.235 RESID 24 (Q): H 8.932 8.932 9.000 -0.068 RESID 25 (E): N 122.651 122.651 125.240 -2.589 RESID 25 (E): HA 4.462 4.462 4.508 -0.046 RESID 25 (E): CA 55.548 55.548 55.546 0.002 RESID 25 (E): CB 32.644 32.644 30.571 2.073 RESID 25 (E): H 8.987 8.987 8.968 0.019 RESID 26 (Y): N 124.044 124.044 126.612 -2.568 RESID 26 (Y): HA 4.756 4.756 4.683 0.073 RESID 26 (Y): CA 58.317 58.317 58.351 -0.034 RESID 26 (Y): CB 38.543 38.543 37.961 0.582 RESID 26 (Y): H 8.930 8.930 9.105 -0.175 RESID 27 (R): N 119.739 119.739 124.502 -4.763 RESID 27 (R): HA 5.657 5.657 5.277 0.380 RESID 27 (R): CA 53.860 53.860 54.878 -1.018 RESID 27 (R): CB 36.310 36.310 33.114 3.196 RESID 27 (R): H 8.496 8.496 8.919 -0.423 RESID 28 (V): N 115.698 115.698 122.753 -7.055 RESID 28 (V): HA 4.526 4.526 4.371 0.155 RESID 28 (V): CA 60.002 60.002 62.198 -2.196 RESID 28 (V): CB 34.889 34.889 33.303 1.587 RESID 28 (V): H 8.716 8.716 8.409 0.307 RESID 29 (N): N 128.827 128.827 117.131 11.696 RESID 29 (N): HA 4.309 4.309 4.787 -0.478 RESID 29 (N): CA 54.385 54.385 53.992 0.393 RESID 29 (N): CB 38.270 38.270 38.669 -0.399 RESID 29 (N): H 9.605 9.605 7.789 1.816 RESID 30 (G): N 103.111 103.111 109.161 -6.050 RESID 30 (G): CA 45.901 45.901 45.576 0.325 RESID 30 (G): H 8.784 8.784 8.592 0.192 RESID 31 (F): N 123.693 123.693 122.087 1.606 RESID 31 (F): HA 4.529 4.529 4.811 -0.282 RESID 31 (F): CA 57.924 57.924 56.581 1.343 RESID 31 (F): CB 40.207 40.207 40.938 -0.731 RESID 31 (F): H 8.191 8.191 7.705 0.486 RESID 32 (L): N 130.348 130.348 130.112 0.236 RESID 32 (L): HA 4.427 4.427 4.406 0.021 RESID 32 (L): CA 55.517 55.517 54.485 1.032 RESID 32 (L): CB 42.468 42.468 41.168 1.300 RESID 32 (L): H 8.171 8.171 8.357 -0.186 RESID 33 (Y): N 124.923 124.923 122.954 1.969 RESID 33 (Y): HA 4.557 4.557 4.832 -0.275 RESID 33 (Y): CA 56.404 56.404 56.707 -0.303 RESID 33 (Y): CB 39.131 39.131 39.712 -0.581 RESID 33 (Y): H 8.415 8.415 8.859 -0.444 RESID 34 (A): N 120.211 120.211 120.427 -0.216 RESID 34 (A): HA 5.528 5.528 5.345 0.183 RESID 34 (A): CA 52.196 52.196 51.351 0.845 RESID 34 (A): CB 22.633 22.633 22.039 0.594 RESID 34 (A): H 7.399 7.399 7.146 0.253 RESID 35 (I): N 118.197 118.197 121.695 -3.498 RESID 35 (I): HA 5.157 5.157 4.812 0.345 RESID 35 (I): CA 60.000 60.000 60.102 -0.102 RESID 35 (I): CB 43.639 43.639 41.275 2.365 RESID 35 (I): H 9.224 9.224 8.810 0.414 RESID 36 (K): N 127.872 127.872 128.689 -0.817 RESID 36 (K): HA 4.204 4.204 4.629 -0.425 RESID 36 (K): CA 55.245 55.245 54.203 1.042 RESID 36 (K): CB 36.092 36.092 34.064 2.028 RESID 36 (K): H 9.708 9.708 9.078 0.630 RESID 37 (V): N 128.005 128.005 127.392 0.613 RESID 37 (V): HA 4.043 4.043 4.403 -0.360 RESID 37 (V): CA 61.840 61.840 60.733 1.107 RESID 37 (V): CB 32.523 32.523 32.074 0.449 RESID 37 (V): H 8.551 8.551 7.766 0.785 RESID 38 (V): N 125.034 125.034 125.840 -0.806 RESID 38 (V): HA 4.277 4.277 4.364 -0.087 RESID 38 (V): CA 59.287 59.287 58.358 0.929 RESID 38 (V): CB 32.568 32.568 31.407 1.161 RESID 38 (V): H 8.668 8.668 9.107 -0.439 RESID 39 (P): HA 4.565 4.565 4.860 -0.295 RESID 39 (P): CA 62.202 62.202 62.129 0.073 RESID 39 (P): CB 32.887 32.887 32.309 0.578 RESID 40 (K): N 121.622 121.622 121.861 -0.239 RESID 40 (K): HA 3.877 3.877 3.858 0.019 RESID 40 (K): CA 58.950 58.950 58.148 0.802 RESID 40 (K): CB 32.988 32.988 32.479 0.509 RESID 40 (K): H 8.275 8.275 8.134 0.141 RESID 41 (H): N 114.012 114.012 117.943 -3.931 RESID 41 (H): HA 4.795 4.795 4.660 0.135 RESID 41 (H): CA 54.904 54.904 55.885 -0.981 RESID 41 (H): CB 30.835 30.835 29.497 1.339 RESID 41 (H): H 8.040 8.040 7.895 0.145 RESID 42 (G): N 109.068 109.068 110.755 -1.687 RESID 42 (G): CA 44.482 44.482 44.942 -0.460 RESID 42 (G): H 7.966 7.966 8.458 -0.492 RESID 43 (K): N 120.287 120.287 118.719 1.568 RESID 43 (K): HA 4.680 4.680 4.069 0.611 RESID 43 (K): CA 54.392 54.392 56.369 -1.977 RESID 43 (K): CB 33.511 33.511 31.401 2.110 RESID 43 (K): H 8.209 8.209 7.696 0.513 RESID 44 (P): HA 5.013 5.013 4.991 0.022 RESID 44 (P): CA 62.744 62.744 63.054 -0.310 RESID 44 (P): CB 33.747 33.747 32.455 1.292 RESID 45 (Y): N 115.140 115.140 117.404 -2.264 RESID 45 (Y): HA 4.897 4.897 4.792 0.105 RESID 45 (Y): CA 56.387 56.387 55.839 0.548 RESID 45 (Y): CB 40.574 40.574 40.436 0.138 RESID 45 (Y): H 8.176 8.176 8.061 0.115 RESID 46 (F): N 115.001 115.001 118.997 -3.996 RESID 46 (F): HA 5.662 5.662 4.739 0.923 RESID 46 (F): CA 56.395 56.395 56.907 -0.512 RESID 46 (F): CB 43.736 43.736 41.151 2.585 RESID 46 (F): H 8.607 8.607 9.309 -0.702 RESID 47 (L): N 121.747 121.747 126.373 -4.626 RESID 47 (L): HA 5.339 5.339 4.911 0.428 RESID 47 (L): CA 54.116 54.116 53.980 0.137 RESID 47 (L): CB 44.357 44.357 43.283 1.074 RESID 47 (L): H 9.631 9.631 9.107 0.524 RESID 48 (V): N 122.850 122.850 127.549 -4.699 RESID 48 (V): HA 4.476 4.476 4.647 -0.171 RESID 48 (V): CA 61.559 61.559 61.349 0.210 RESID 48 (V): CB 35.232 35.232 33.671 1.561 RESID 48 (V): H 9.334 9.334 9.382 -0.048 RESID 49 (R): N 129.488 129.488 126.272 3.216 RESID 49 (R): HA 3.045 3.045 3.494 -0.449 RESID 49 (R): CA 56.623 56.623 55.406 1.217 RESID 49 (R): CB 31.326 31.326 29.921 1.405 RESID 49 (R): H 8.451 8.451 8.642 -0.191 RESID 50 (A): N 131.016 131.016 127.731 3.285 RESID 50 (A): HA 4.418 4.418 4.478 -0.060 RESID 50 (A): CA 51.502 51.502 50.461 1.041 RESID 50 (A): CB 20.364 20.364 20.571 -0.207 RESID 50 (A): H 8.524 8.524 7.778 0.746 RESID 51 (D): N 112.516 112.516 119.900 -7.384 RESID 51 (D): HA 4.413 4.413 4.384 0.029 RESID 51 (D): CA 54.301 54.301 55.099 -0.798 RESID 51 (D): CB 41.710 41.710 41.066 0.644 RESID 51 (D): H 8.597 8.597 8.657 -0.060 RESID 52 (G): N 106.147 106.147 112.588 -6.441 RESID 52 (G): CA 45.499 45.499 45.434 0.065 RESID 52 (G): H 8.378 8.378 8.655 -0.277 RESID 53 (S): N 115.000 115.000 115.244 -0.244 RESID 53 (S): HA 4.439 4.439 3.983 0.456 RESID 53 (S): CA 60.282 60.282 58.505 1.777 RESID 53 (S): CB 64.175 64.175 61.854 2.321 RESID 53 (S): H 8.677 8.677 7.817 0.860 RESID 54 (D): N 119.220 119.220 124.279 -5.059 RESID 54 (D): HA 4.595 4.595 4.510 0.085 RESID 54 (D): CA 55.689 55.689 53.334 2.355 RESID 54 (D): CB 41.326 41.326 39.611 1.715 RESID 54 (D): H 8.364 8.364 8.723 -0.359 RESID 55 (G): N 107.460 107.460 108.314 -0.854 RESID 55 (G): CA 47.210 47.210 45.566 1.644 RESID 55 (G): H 7.801 7.801 8.012 -0.211 RESID 56 (N): N 116.076 116.076 116.382 -0.306 RESID 56 (N): HA 4.997 4.997 5.477 -0.480 RESID 56 (N): CA 53.235 53.235 51.724 1.511 RESID 56 (N): CB 41.540 41.540 41.621 -0.081 RESID 56 (N): H 7.919 7.919 7.537 0.382 RESID 57 (F): N 118.405 118.405 120.882 -2.477 RESID 57 (F): HA 5.043 5.043 5.183 -0.140 RESID 57 (F): CA 56.786 56.786 56.608 0.178 RESID 57 (F): CB 44.374 44.374 44.326 0.048 RESID 57 (F): H 9.203 9.203 8.067 1.136 RESID 58 (I): N 118.503 118.503 119.652 -1.149 RESID 58 (I): HA 4.507 4.507 4.619 -0.112 RESID 58 (I): CA 60.493 60.493 59.041 1.452 RESID 58 (I): CB 42.447 42.447 40.163 2.284 RESID 58 (I): H 9.222 9.222 9.299 -0.077 RESID 59 (R): N 126.283 126.283 126.944 -0.661 RESID 59 (R): HA 5.111 5.111 5.442 -0.331 RESID 59 (R): CA 55.839 55.839 55.443 0.396 RESID 59 (R): CB 32.157 32.157 31.766 0.391 RESID 59 (R): H 9.298 9.298 8.092 1.206 RESID 60 (S): N 119.913 119.913 118.817 1.096 RESID 60 (S): HA 3.887 3.887 4.285 -0.398 RESID 60 (S): CA 62.373 62.373 61.256 1.117 RESID 60 (S): CB 62.777 62.777 63.414 -0.637 RESID 60 (S): H 9.698 9.698 9.051 0.647 RESID 61 (D): N 117.504 117.504 119.644 -2.140 RESID 61 (D): HA 4.764 4.764 4.508 0.256 RESID 61 (D): CA 53.789 53.789 55.178 -1.389 RESID 61 (D): CB 40.082 40.082 40.657 -0.575 RESID 61 (D): H 8.769 8.769 8.943 -0.174 RESID 62 (Q): N 118.595 118.595 119.109 -0.514 RESID 62 (Q): HA 4.779 4.779 4.717 0.062 RESID 62 (Q): CA 54.066 54.066 53.815 0.251 RESID 62 (Q): CB 30.309 30.309 29.777 0.532 RESID 62 (Q): H 7.467 7.467 7.176 0.291 RESID 63 (P): HA 4.662 4.662 4.506 0.156 RESID 63 (P): CB 32.293 32.293 32.096 0.197 RESID 64 (D): N 116.697 116.697 116.621 0.076 RESID 64 (D): HA 4.662 4.662 4.538 0.124 RESID 64 (D): CA 54.449 54.449 53.651 0.798 RESID 64 (D): CB 41.201 41.201 40.513 0.688 RESID 64 (D): H 8.389 8.389 8.624 -0.235 RESID 65 (K): N 119.781 119.781 120.223 -0.442 RESID 65 (K): HA 4.547 4.547 4.452 0.095 RESID 65 (K): CA 55.469 55.469 55.382 0.087 RESID 65 (K): CB 34.796 34.796 34.607 0.189 RESID 65 (K): H 7.592 7.592 7.245 0.347 RESID 66 (L): N 125.131 125.131 124.899 0.232 RESID 66 (L): HA 4.708 4.708 4.360 0.348 RESID 66 (L): CA 54.496 54.496 54.332 0.164 RESID 66 (L): CB 44.010 44.010 42.500 1.510 RESID 66 (L): H 8.300 8.300 8.408 -0.108 RESID 67 (I): N 124.524 124.524 125.470 -0.946 RESID 67 (I): HA 4.447 4.447 4.275 0.172 RESID 67 (I): CA 57.824 57.824 57.790 0.034 RESID 67 (I): CB 40.744 40.744 37.206 3.538 RESID 67 (I): H 9.427 9.427 8.683 0.744 RESID 68 (P): HA 4.649 4.649 4.303 0.346 RESID 68 (P): CB 32.644 32.644 32.096 0.548 RESID 69 (Q): N 119.126 119.126 117.785 1.341 RESID 69 (Q): HA 3.730 3.730 4.032 -0.302 RESID 69 (Q): CA 59.447 59.447 57.291 2.156 RESID 69 (Q): CB 28.819 28.819 29.156 -0.337 RESID 69 (Q): H 8.386 8.386 8.380 0.006 RESID 70 (W): N 112.076 112.076 114.413 -2.337 RESID 70 (W): HA 4.525 4.525 4.889 -0.364 RESID 70 (W): CA 58.197 58.197 56.933 1.264 RESID 70 (W): CB 28.016 28.016 28.985 -0.969 RESID 70 (W): H 6.972 6.972 7.235 -0.263 RESID 71 (E): N 119.388 119.388 119.662 -0.274 RESID 71 (E): HA 4.249 4.249 4.289 -0.040 RESID 71 (E): CA 56.654 56.654 57.282 -0.628 RESID 71 (E): CB 30.938 30.938 30.284 0.654 RESID 71 (E): H 7.386 7.386 7.152 0.234 RESID 72 (I): N 115.759 115.759 116.646 -0.887 RESID 72 (I): HA 3.324 3.324 3.561 -0.237 RESID 72 (I): CA 64.205 64.205 63.786 0.419 RESID 72 (I): CB 38.012 38.012 37.557 0.455 RESID 72 (I): H 6.754 6.754 7.055 -0.301 RESID 73 (F): N 115.942 115.942 117.224 -1.282 RESID 73 (F): HA 4.248 4.248 4.438 -0.190 RESID 73 (F): CA 56.514 56.514 56.172 0.342 RESID 73 (F): CB 38.479 38.479 37.999 0.480 RESID 73 (F): H 7.388 7.388 7.292 0.096 RESID 74 (S): N 114.787 114.787 115.878 -1.091 RESID 74 (S): HA 4.358 4.358 4.276 0.082 RESID 74 (S): CA 58.265 58.265 61.002 -2.737 RESID 74 (S): CB 63.783 63.783 63.683 0.100 RESID 74 (S): H 7.203 7.203 7.803 -0.600 N HA C CA CB H RESID 5 (D): -5.817 -0.106 ----- 0.558 -0.198 0.029 RESID 6 (A): -5.097 -0.020 ----- -2.114 0.387 -0.359 RESID 7 (P): ----- -0.173 ----- 1.237 0.087 ----- RESID 8 (S): 1.377 0.025 ----- 1.067 0.385 0.166 RESID 9 (G): 1.025 ----- ----- 0.580 ----- -0.091 RESID 10 (E): 0.020 0.661 ----- -2.534 2.126 -0.022 RESID 11 (P): ----- 0.371 ----- 0.756 2.687 ----- RESID 12 (D): -1.844 0.346 ----- -0.045 1.364 1.249 RESID 13 (V): -1.908 0.393 ----- 0.496 1.288 0.178 RESID 14 (T): -2.621 -0.009 ----- -0.337 2.494 -0.338 RESID 15 (I): -2.841 0.671 ----- -0.399 2.272 -0.060 RESID 16 (R): -3.365 -0.037 ----- 1.667 1.761 0.008 RESID 17 (Q): 1.816 0.175 ----- -0.351 -0.749 -0.100 RESID 18 (E): -0.449 -0.042 ----- 0.612 3.019 -0.237 RESID 19 (G): -0.680 ----- ----- 1.528 ----- 0.737 RESID 20 (D): -1.300 -0.255 ----- 0.152 -0.413 -0.015 RESID 21 (K): -2.994 -0.344 ----- 0.693 1.953 0.350 RESID 22 (T): -4.298 0.093 ----- -0.124 0.696 -0.742 RESID 23 (I): -1.886 0.640 ----- 0.370 4.299 0.067 RESID 24 (Q): -4.072 0.340 ----- -0.634 1.235 -0.068 RESID 25 (E): -2.589 -0.046 ----- 0.002 2.073 0.019 RESID 26 (Y): -2.568 0.073 ----- -0.034 0.582 -0.175 RESID 27 (R): -4.763 0.380 ----- -1.018 3.196 -0.423 RESID 28 (V): -7.055 0.155 ----- -2.196 1.587 0.307 RESID 29 (N): 11.696 -0.478 ----- 0.393 -0.399 1.816 RESID 30 (G): -6.050 ----- ----- 0.325 ----- 0.192 RESID 31 (F): 1.606 -0.282 ----- 1.343 -0.731 0.486 RESID 32 (L): 0.236 0.021 ----- 1.032 1.300 -0.186 RESID 33 (Y): 1.969 -0.275 ----- -0.303 -0.581 -0.444 RESID 34 (A): -0.216 0.183 ----- 0.845 0.594 0.253 RESID 35 (I): -3.498 0.345 ----- -0.102 2.365 0.414 RESID 36 (K): -0.817 -0.425 ----- 1.042 2.028 0.630 RESID 37 (V): 0.613 -0.360 ----- 1.107 0.449 0.785 RESID 38 (V): -0.806 -0.087 ----- 0.929 1.161 -0.439 RESID 39 (P): ----- -0.295 ----- 0.073 0.578 ----- RESID 40 (K): -0.239 0.019 ----- 0.802 0.509 0.141 RESID 41 (H): -3.931 0.135 ----- -0.981 1.339 0.145 RESID 42 (G): -1.687 ----- ----- -0.460 ----- -0.492 RESID 43 (K): 1.568 0.611 ----- -1.977 2.110 0.513 RESID 44 (P): ----- 0.022 ----- -0.310 1.292 ----- RESID 45 (Y): -2.264 0.105 ----- 0.548 0.138 0.115 RESID 46 (F): -3.996 0.923 ----- -0.512 2.585 -0.702 RESID 47 (L): -4.626 0.428 ----- 0.137 1.074 0.524 RESID 48 (V): -4.699 -0.171 ----- 0.210 1.561 -0.048 RESID 49 (R): 3.216 -0.449 ----- 1.217 1.405 -0.191 RESID 50 (A): 3.285 -0.060 ----- 1.041 -0.207 0.746 RESID 51 (D): -7.384 0.029 ----- -0.798 0.644 -0.060 RESID 52 (G): -6.441 ----- ----- 0.065 ----- -0.277 RESID 53 (S): -0.244 0.456 ----- 1.777 2.321 0.860 RESID 54 (D): -5.059 0.085 ----- 2.355 1.715 -0.359 RESID 55 (G): -0.854 ----- ----- 1.644 ----- -0.211 RESID 56 (N): -0.306 -0.480 ----- 1.511 -0.081 0.382 RESID 57 (F): -2.477 -0.140 ----- 0.178 0.048 1.136 RESID 58 (I): -1.149 -0.112 ----- 1.452 2.284 -0.077 RESID 59 (R): -0.661 -0.331 ----- 0.396 0.391 1.206 RESID 60 (S): 1.096 -0.398 ----- 1.117 -0.637 0.647 RESID 61 (D): -2.140 0.256 ----- -1.389 -0.575 -0.174 RESID 62 (Q): -0.514 0.062 ----- 0.251 0.532 0.291 RESID 63 (P): ----- 0.156 ----- ----- 0.197 ----- RESID 64 (D): 0.076 0.124 ----- 0.798 0.688 -0.235 RESID 65 (K): -0.442 0.095 ----- 0.087 0.189 0.347 RESID 66 (L): 0.232 0.348 ----- 0.164 1.510 -0.108 RESID 67 (I): -0.946 0.172 ----- 0.034 3.538 0.744 RESID 68 (P): ----- 0.346 ----- ----- 0.548 ----- RESID 69 (Q): 1.341 -0.302 ----- 2.156 -0.337 0.006 RESID 70 (W): -2.337 -0.364 ----- 1.264 -0.969 -0.263 RESID 71 (E): -0.274 -0.040 ----- -0.628 0.654 0.234 RESID 72 (I): -0.887 -0.237 ----- 0.419 0.455 -0.301 RESID 73 (F): -1.282 -0.190 ----- 0.342 0.480 0.096 RESID 74 (S): -1.091 0.082 ----- -2.737 0.100 -0.600 DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 64 Average Difference: 1.442 +/- 2.957 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 65 Average Difference: -0.046 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 69 Average Difference: -0.258 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 65 Average Difference: -1.005 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 64 Average Difference: -0.125 +/- 0.494 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.675 -0.385 RESID 2 (A): CA 53.589 53.589 52.034 1.555 RESID 2 (A): CB 19.556 19.556 21.314 -1.758 RESID 5 (D): N 116.992 116.992 120.299 -3.307 RESID 5 (D): HA 4.622 4.622 4.842 -0.220 RESID 5 (D): CA 54.508 54.508 53.124 1.384 RESID 5 (D): CB 41.375 41.375 41.509 -0.134 RESID 5 (D): H 8.372 8.372 8.409 -0.037 RESID 6 (A): N 124.275 124.275 128.909 -4.634 RESID 6 (A): HA 4.582 4.582 4.446 0.136 RESID 6 (A): CA 48.068 48.068 50.521 -2.453 RESID 6 (A): CB 18.765 18.765 18.485 0.280 RESID 6 (A): H 7.984 7.984 8.327 -0.343 RESID 7 (P): HA 4.486 4.486 4.550 -0.064 RESID 7 (P): CA 63.406 63.406 61.941 1.465 RESID 7 (P): CB 32.491 32.491 32.566 -0.075 RESID 8 (S): N 115.947 115.947 114.536 1.411 RESID 8 (S): HA 4.483 4.483 4.281 0.202 RESID 8 (S): CA 58.635 58.635 59.105 -0.471 RESID 8 (S): CB 64.447 64.447 63.464 0.983 RESID 8 (S): H 8.424 8.424 8.154 0.270 RESID 9 (G): N 109.902 109.902 111.644 -1.742 RESID 9 (G): CA 45.804 45.804 44.745 1.059 RESID 9 (G): H 8.352 8.352 8.503 -0.151 RESID 10 (E): N 119.364 119.364 122.784 -3.420 RESID 10 (E): HA 4.808 4.808 4.657 0.151 RESID 10 (E): CA 53.481 53.481 53.004 0.477 RESID 10 (E): CB 30.956 30.956 30.799 0.157 RESID 10 (E): H 8.071 8.071 8.235 -0.164 RESID 11 (P): HA 5.012 5.012 4.944 0.068 RESID 11 (P): CA 63.350 63.350 62.216 1.134 RESID 11 (P): CB 34.176 34.176 32.803 1.373 RESID 12 (D): N 122.007 122.007 125.858 -3.851 RESID 12 (D): HA 5.030 5.030 4.967 0.063 RESID 12 (D): CA 53.249 53.249 53.066 0.183 RESID 12 (D): CB 45.006 45.006 43.576 1.430 RESID 12 (D): H 9.396 9.396 8.508 0.888 RESID 13 (V): N 120.517 120.517 125.869 -5.352 RESID 13 (V): HA 5.090 5.090 4.043 1.047 RESID 13 (V): CA 59.653 59.653 61.749 -2.096 RESID 13 (V): CB 35.347 35.347 32.030 3.317 RESID 13 (V): H 8.402 8.402 8.528 -0.126 RESID 14 (T): N 122.388 122.388 126.159 -3.771 RESID 14 (T): HA 4.465 4.465 4.352 0.113 RESID 14 (T): CA 61.591 61.591 62.569 -0.978 RESID 14 (T): CB 71.537 71.537 68.654 2.882 RESID 14 (T): H 8.397 8.397 8.769 -0.372 RESID 15 (I): N 125.929 125.929 128.089 -2.160 RESID 15 (I): HA 4.882 4.882 3.940 0.942 RESID 15 (I): CA 60.655 60.655 61.480 -0.825 RESID 15 (I): CB 40.004 40.004 37.009 2.995 RESID 15 (I): H 8.628 8.628 8.344 0.284 RESID 16 (R): N 125.332 125.332 127.823 -2.491 RESID 16 (R): HA 4.662 4.662 4.596 0.066 RESID 16 (R): CA 54.731 54.731 53.350 1.381 RESID 16 (R): CB 33.731 33.731 32.805 0.926 RESID 16 (R): H 9.057 9.057 8.383 0.674 RESID 17 (Q): N 121.044 121.044 120.657 0.387 RESID 17 (Q): HA 4.803 4.803 4.636 0.167 RESID 17 (Q): CA 55.241 55.241 55.465 -0.224 RESID 17 (Q): CB 30.461 30.461 29.953 0.509 RESID 17 (Q): H 8.508 8.508 8.513 -0.005 RESID 18 (E): N 125.409 125.409 123.316 2.093 RESID 18 (E): HA 4.529 4.529 4.401 0.128 RESID 18 (E): CA 55.018 55.018 55.219 -0.201 RESID 18 (E): CB 31.654 31.654 29.673 1.981 RESID 18 (E): H 8.394 8.394 8.439 -0.045 RESID 19 (G): N 114.286 114.286 109.203 5.083 RESID 19 (G): CA 47.887 47.887 44.934 2.953 RESID 19 (G): H 8.804 8.804 8.073 0.731 RESID 20 (D): N 124.137 124.137 122.566 1.571 RESID 20 (D): HA 4.536 4.536 4.617 -0.081 RESID 20 (D): CA 54.019 54.019 54.577 -0.558 RESID 20 (D): CB 41.053 41.053 41.379 -0.326 RESID 20 (D): H 8.519 8.519 8.750 -0.231 RESID 21 (K): N 116.711 116.711 116.548 0.163 RESID 21 (K): HA 4.648 4.648 5.165 -0.517 RESID 21 (K): CA 55.468 55.468 54.899 0.569 RESID 21 (K): CB 34.941 34.941 35.578 -0.637 RESID 21 (K): H 7.696 7.696 7.473 0.223 RESID 22 (T): N 118.655 118.655 121.784 -3.129 RESID 22 (T): HA 4.541 4.541 4.687 -0.146 RESID 22 (T): CA 62.936 62.936 63.165 -0.229 RESID 22 (T): CB 70.275 70.275 68.558 1.717 RESID 22 (T): H 7.994 7.994 8.498 -0.504 RESID 23 (I): N 126.114 126.114 129.279 -3.165 RESID 23 (I): HA 4.699 4.699 4.142 0.557 RESID 23 (I): CA 59.119 59.119 60.538 -1.419 RESID 23 (I): CB 40.729 40.729 37.863 2.866 RESID 23 (I): H 8.957 8.957 8.522 0.435 RESID 24 (Q): N 123.560 123.560 127.965 -4.405 RESID 24 (Q): HA 5.121 5.121 4.884 0.237 RESID 24 (Q): CA 53.653 53.653 54.120 -0.467 RESID 24 (Q): CB 30.573 30.573 30.019 0.554 RESID 24 (Q): H 8.932 8.932 9.003 -0.071 RESID 25 (E): N 122.651 122.651 125.064 -2.413 RESID 25 (E): HA 4.462 4.462 4.493 -0.031 RESID 25 (E): CA 55.548 55.548 55.424 0.124 RESID 25 (E): CB 32.644 32.644 30.046 2.598 RESID 25 (E): H 8.987 8.987 8.911 0.076 RESID 26 (Y): N 124.044 124.044 126.796 -2.752 RESID 26 (Y): HA 4.756 4.756 4.285 0.471 RESID 26 (Y): CA 58.317 58.317 58.609 -0.292 RESID 26 (Y): CB 38.543 38.543 37.403 1.140 RESID 26 (Y): H 8.930 8.930 8.951 -0.021 RESID 27 (R): N 119.739 119.739 124.567 -4.828 RESID 27 (R): HA 5.657 5.657 5.378 0.279 RESID 27 (R): CA 53.860 53.860 54.600 -0.740 RESID 27 (R): CB 36.310 36.310 33.529 2.781 RESID 27 (R): H 8.496 8.496 8.415 0.081 RESID 28 (V): N 115.698 115.698 123.595 -7.897 RESID 28 (V): HA 4.526 4.526 4.271 0.255 RESID 28 (V): CA 60.002 60.002 64.512 -4.510 RESID 28 (V): CB 34.889 34.889 33.059 1.830 RESID 28 (V): H 8.716 8.716 8.414 0.302 RESID 29 (N): N 128.827 128.827 119.164 9.663 RESID 29 (N): HA 4.309 4.309 4.929 -0.620 RESID 29 (N): CA 54.385 54.385 52.963 1.422 RESID 29 (N): CB 38.270 38.270 37.542 0.728 RESID 29 (N): H 9.605 9.605 8.530 1.075 RESID 30 (G): N 103.111 103.111 107.683 -4.572 RESID 30 (G): CA 45.901 45.901 45.588 0.313 RESID 30 (G): H 8.784 8.784 8.500 0.284 RESID 31 (F): N 123.693 123.693 119.795 3.898 RESID 31 (F): HA 4.529 4.529 4.840 -0.311 RESID 31 (F): CA 57.924 57.924 56.528 1.396 RESID 31 (F): CB 40.207 40.207 41.619 -1.412 RESID 31 (F): H 8.191 8.191 7.657 0.534 RESID 32 (L): N 130.348 130.348 129.884 0.464 RESID 32 (L): HA 4.427 4.427 4.623 -0.196 RESID 32 (L): CA 55.517 55.517 53.626 1.891 RESID 32 (L): CB 42.468 42.468 42.464 0.004 RESID 32 (L): H 8.171 8.171 8.388 -0.217 RESID 33 (Y): N 124.923 124.923 121.137 3.786 RESID 33 (Y): HA 4.557 4.557 4.633 -0.076 RESID 33 (Y): CA 56.404 56.404 55.983 0.422 RESID 33 (Y): CB 39.131 39.131 39.634 -0.503 RESID 33 (Y): H 8.415 8.415 8.474 -0.059 RESID 34 (A): N 120.211 120.211 120.525 -0.314 RESID 34 (A): HA 5.528 5.528 5.357 0.171 RESID 34 (A): CA 52.196 52.196 51.789 0.407 RESID 34 (A): CB 22.633 22.633 21.929 0.704 RESID 34 (A): H 7.399 7.399 7.167 0.232 RESID 35 (I): N 118.197 118.197 122.030 -3.833 RESID 35 (I): HA 5.157 5.157 5.041 0.116 RESID 35 (I): CA 60.000 60.000 60.271 -0.271 RESID 35 (I): CB 43.639 43.639 41.049 2.590 RESID 35 (I): H 9.224 9.224 8.407 0.817 RESID 36 (K): N 127.872 127.872 129.649 -1.777 RESID 36 (K): HA 4.204 4.204 4.839 -0.635 RESID 36 (K): CA 55.245 55.245 54.461 0.784 RESID 36 (K): CB 36.092 36.092 34.165 1.927 RESID 36 (K): H 9.708 9.708 8.953 0.755 RESID 37 (V): N 128.005 128.005 127.643 0.362 RESID 37 (V): HA 4.043 4.043 4.692 -0.649 RESID 37 (V): CA 61.840 61.840 59.168 2.672 RESID 37 (V): CB 32.523 32.523 33.965 -1.442 RESID 37 (V): H 8.551 8.551 7.829 0.722 RESID 38 (V): N 125.034 125.034 128.889 -3.855 RESID 38 (V): HA 4.277 4.277 4.387 -0.110 RESID 38 (V): CA 59.287 59.287 58.608 0.679 RESID 38 (V): CB 32.568 32.568 31.062 1.506 RESID 38 (V): H 8.668 8.668 8.792 -0.124 RESID 39 (P): HA 4.565 4.565 4.990 -0.425 RESID 39 (P): CA 62.202 62.202 61.770 0.432 RESID 39 (P): CB 32.887 32.887 33.039 -0.152 RESID 40 (K): N 121.622 121.622 120.511 1.111 RESID 40 (K): HA 3.877 3.877 4.060 -0.183 RESID 40 (K): CA 58.950 58.950 57.747 1.203 RESID 40 (K): CB 32.988 32.988 32.223 0.765 RESID 40 (K): H 8.275 8.275 8.755 -0.480 RESID 41 (H): N 114.012 114.012 114.247 -0.235 RESID 41 (H): HA 4.795 4.795 4.808 -0.013 RESID 41 (H): CA 54.904 54.904 55.698 -0.794 RESID 41 (H): CB 30.835 30.835 29.612 1.223 RESID 41 (H): H 8.040 8.040 8.013 0.027 RESID 42 (G): N 109.068 109.068 107.956 1.112 RESID 42 (G): CA 44.482 44.482 45.553 -1.071 RESID 42 (G): H 7.966 7.966 7.379 0.587 RESID 43 (K): N 120.287 120.287 120.828 -0.541 RESID 43 (K): HA 4.680 4.680 4.816 -0.136 RESID 43 (K): CA 54.392 54.392 53.473 0.919 RESID 43 (K): CB 33.511 33.511 33.850 -0.339 RESID 43 (K): H 8.209 8.209 8.327 -0.118 RESID 44 (P): HA 5.013 5.013 4.651 0.362 RESID 44 (P): CA 62.744 62.744 62.996 -0.252 RESID 44 (P): CB 33.747 33.747 31.801 1.946 RESID 45 (Y): N 115.140 115.140 120.887 -5.747 RESID 45 (Y): HA 4.897 4.897 4.861 0.036 RESID 45 (Y): CA 56.387 56.387 55.158 1.229 RESID 45 (Y): CB 40.574 40.574 40.267 0.307 RESID 45 (Y): H 8.176 8.176 8.140 0.036 RESID 46 (F): N 115.001 115.001 118.907 -3.906 RESID 46 (F): HA 5.662 5.662 4.891 0.771 RESID 46 (F): CA 56.395 56.395 56.455 -0.060 RESID 46 (F): CB 43.736 43.736 40.940 2.796 RESID 46 (F): H 8.607 8.607 8.780 -0.173 RESID 47 (L): N 121.747 121.747 124.270 -2.523 RESID 47 (L): HA 5.339 5.339 5.239 0.100 RESID 47 (L): CA 54.116 54.116 54.042 0.074 RESID 47 (L): CB 44.357 44.357 42.683 1.674 RESID 47 (L): H 9.631 9.631 9.035 0.596 RESID 48 (V): N 122.850 122.850 125.687 -2.837 RESID 48 (V): HA 4.476 4.476 4.332 0.144 RESID 48 (V): CA 61.559 61.559 62.372 -0.813 RESID 48 (V): CB 35.232 35.232 32.464 2.768 RESID 48 (V): H 9.334 9.334 9.072 0.262 RESID 49 (R): N 129.488 129.488 129.060 0.428 RESID 49 (R): HA 3.045 3.045 3.703 -0.658 RESID 49 (R): CA 56.623 56.623 54.071 2.552 RESID 49 (R): CB 31.326 31.326 29.894 1.432 RESID 49 (R): H 8.451 8.451 8.119 0.332 RESID 50 (A): N 131.016 131.016 130.722 0.294 RESID 50 (A): HA 4.418 4.418 4.245 0.173 RESID 50 (A): CA 51.502 51.502 52.477 -0.975 RESID 50 (A): CB 20.364 20.364 19.875 0.489 RESID 50 (A): H 8.524 8.524 8.508 0.016 RESID 51 (D): N 112.516 112.516 122.806 -10.290 RESID 51 (D): HA 4.413 4.413 4.541 -0.128 RESID 51 (D): CA 54.301 54.301 53.861 0.439 RESID 51 (D): CB 41.710 41.710 41.632 0.078 RESID 51 (D): H 8.597 8.597 8.415 0.182 RESID 52 (G): N 106.147 106.147 109.538 -3.391 RESID 52 (G): CA 45.499 45.499 45.223 0.276 RESID 52 (G): H 8.378 8.378 8.477 -0.099 RESID 53 (S): N 115.000 115.000 112.565 2.435 RESID 53 (S): HA 4.439 4.439 4.051 0.388 RESID 53 (S): CA 60.282 60.282 59.328 0.954 RESID 53 (S): CB 64.175 64.175 62.292 1.883 RESID 53 (S): H 8.677 8.677 8.443 0.234 RESID 54 (D): N 119.220 119.220 119.640 -0.420 RESID 54 (D): HA 4.595 4.595 4.356 0.239 RESID 54 (D): CA 55.689 55.689 55.711 -0.022 RESID 54 (D): CB 41.326 41.326 41.278 0.048 RESID 54 (D): H 8.364 8.364 7.771 0.593 RESID 55 (G): N 107.460 107.460 107.880 -0.420 RESID 55 (G): CA 47.210 47.210 44.883 2.328 RESID 55 (G): H 7.801 7.801 8.033 -0.232 RESID 56 (N): N 116.076 116.076 121.620 -5.544 RESID 56 (N): HA 4.997 4.997 4.810 0.187 RESID 56 (N): CA 53.235 53.235 53.798 -0.563 RESID 56 (N): CB 41.540 41.540 39.887 1.653 RESID 56 (N): H 7.919 7.919 7.899 0.020 RESID 57 (F): N 118.405 118.405 120.684 -2.279 RESID 57 (F): HA 5.043 5.043 5.349 -0.306 RESID 57 (F): CA 56.786 56.786 56.710 0.076 RESID 57 (F): CB 44.374 44.374 42.374 2.000 RESID 57 (F): H 9.203 9.203 8.662 0.541 RESID 58 (I): N 118.503 118.503 120.698 -2.195 RESID 58 (I): HA 4.507 4.507 4.603 -0.096 RESID 58 (I): CA 60.493 60.493 58.907 1.585 RESID 58 (I): CB 42.447 42.447 39.366 3.081 RESID 58 (I): H 9.222 9.222 9.095 0.127 RESID 59 (R): N 126.283 126.283 127.167 -0.884 RESID 59 (R): HA 5.111 5.111 4.982 0.129 RESID 59 (R): CA 55.839 55.839 55.919 -0.080 RESID 59 (R): CB 32.157 32.157 32.114 0.043 RESID 59 (R): H 9.298 9.298 8.093 1.205 RESID 60 (S): N 119.913 119.913 122.384 -2.471 RESID 60 (S): HA 3.887 3.887 4.342 -0.455 RESID 60 (S): CA 62.373 62.373 61.121 1.252 RESID 60 (S): CB 62.777 62.777 63.195 -0.418 RESID 60 (S): H 9.698 9.698 8.954 0.744 RESID 61 (D): N 117.504 117.504 120.160 -2.656 RESID 61 (D): HA 4.764 4.764 4.551 0.213 RESID 61 (D): CA 53.789 53.789 56.206 -2.417 RESID 61 (D): CB 40.082 40.082 40.957 -0.875 RESID 61 (D): H 8.769 8.769 8.759 0.010 RESID 62 (Q): N 118.595 118.595 116.649 1.946 RESID 62 (Q): HA 4.779 4.779 4.771 0.008 RESID 62 (Q): CA 54.066 54.066 53.432 0.634 RESID 62 (Q): CB 30.309 30.309 29.747 0.562 RESID 62 (Q): H 7.467 7.467 7.453 0.014 RESID 63 (P): HA 4.662 4.662 4.537 0.125 RESID 63 (P): CB 32.293 32.293 32.096 0.196 RESID 64 (D): N 116.697 116.697 116.878 -0.181 RESID 64 (D): HA 4.662 4.662 4.631 0.031 RESID 64 (D): CA 54.449 54.449 54.404 0.045 RESID 64 (D): CB 41.201 41.201 40.766 0.435 RESID 64 (D): H 8.389 8.389 8.397 -0.008 RESID 65 (K): N 119.781 119.781 121.990 -2.209 RESID 65 (K): HA 4.547 4.547 4.545 0.002 RESID 65 (K): CA 55.469 55.469 55.433 0.036 RESID 65 (K): CB 34.796 34.796 33.249 1.547 RESID 65 (K): H 7.592 7.592 7.592 -0.000 RESID 66 (L): N 125.131 125.131 126.933 -1.802 RESID 66 (L): HA 4.708 4.708 4.518 0.190 RESID 66 (L): CA 54.496 54.496 54.499 -0.003 RESID 66 (L): CB 44.010 44.010 42.541 1.469 RESID 66 (L): H 8.300 8.300 8.515 -0.215 RESID 67 (I): N 124.524 124.524 126.041 -1.517 RESID 67 (I): HA 4.447 4.447 4.411 0.036 RESID 67 (I): CA 57.824 57.824 57.341 0.483 RESID 67 (I): CB 40.744 40.744 37.947 2.796 RESID 67 (I): H 9.427 9.427 9.085 0.342 RESID 68 (P): HA 4.649 4.649 4.414 0.235 RESID 68 (P): CB 32.644 32.644 31.919 0.725 RESID 69 (Q): N 119.126 119.126 118.125 1.001 RESID 69 (Q): HA 3.730 3.730 4.195 -0.465 RESID 69 (Q): CA 59.447 59.447 57.900 1.547 RESID 69 (Q): CB 28.819 28.819 29.034 -0.215 RESID 69 (Q): H 8.386 8.386 8.542 -0.156 RESID 70 (W): N 112.076 112.076 114.769 -2.693 RESID 70 (W): HA 4.525 4.525 4.926 -0.401 RESID 70 (W): CA 58.197 58.197 56.415 1.782 RESID 70 (W): CB 28.016 28.016 29.380 -1.364 RESID 70 (W): H 6.972 6.972 7.271 -0.299 RESID 71 (E): N 119.388 119.388 118.326 1.062 RESID 71 (E): HA 4.249 4.249 4.291 -0.042 RESID 71 (E): CA 56.654 56.654 55.183 1.471 RESID 71 (E): CB 30.938 30.938 30.363 0.575 RESID 71 (E): H 7.386 7.386 7.216 0.170 RESID 72 (I): N 115.759 115.759 112.828 2.931 RESID 72 (I): HA 3.324 3.324 3.951 -0.627 RESID 72 (I): CA 64.205 64.205 62.800 1.405 RESID 72 (I): CB 38.012 38.012 38.301 -0.289 RESID 72 (I): H 6.754 6.754 6.994 -0.240 RESID 73 (F): N 115.942 115.942 114.723 1.219 RESID 73 (F): HA 4.248 4.248 3.491 0.757 RESID 73 (F): CA 56.514 56.514 56.426 0.088 RESID 73 (F): CB 38.479 38.479 38.014 0.465 RESID 73 (F): H 7.388 7.388 7.121 0.267 RESID 74 (S): N 114.787 114.787 114.815 -0.028 RESID 74 (S): HA 4.358 4.358 3.880 0.478 RESID 74 (S): CA 58.265 58.265 60.489 -2.224 RESID 74 (S): CB 63.783 63.783 62.830 0.953 RESID 74 (S): H 7.203 7.203 7.736 -0.533 N HA C CA CB H RESID 5 (D): -3.307 -0.220 ----- 1.384 -0.134 -0.037 RESID 6 (A): -4.634 0.136 ----- -2.453 0.280 -0.343 RESID 7 (P): ----- -0.064 ----- 1.465 -0.075 ----- RESID 8 (S): 1.411 0.202 ----- -0.471 0.983 0.270 RESID 9 (G): -1.742 ----- ----- 1.059 ----- -0.151 RESID 10 (E): -3.420 0.151 ----- 0.477 0.157 -0.164 RESID 11 (P): ----- 0.068 ----- 1.134 1.373 ----- RESID 12 (D): -3.851 0.063 ----- 0.183 1.430 0.888 RESID 13 (V): -5.352 1.047 ----- -2.096 3.317 -0.126 RESID 14 (T): -3.771 0.113 ----- -0.978 2.882 -0.372 RESID 15 (I): -2.160 0.942 ----- -0.825 2.995 0.284 RESID 16 (R): -2.491 0.066 ----- 1.381 0.926 0.674 RESID 17 (Q): 0.387 0.167 ----- -0.224 0.509 -0.005 RESID 18 (E): 2.093 0.128 ----- -0.201 1.981 -0.045 RESID 19 (G): 5.083 ----- ----- 2.953 ----- 0.731 RESID 20 (D): 1.571 -0.081 ----- -0.558 -0.326 -0.231 RESID 21 (K): 0.163 -0.517 ----- 0.569 -0.637 0.223 RESID 22 (T): -3.129 -0.146 ----- -0.229 1.717 -0.504 RESID 23 (I): -3.165 0.557 ----- -1.419 2.866 0.435 RESID 24 (Q): -4.405 0.237 ----- -0.467 0.554 -0.071 RESID 25 (E): -2.413 -0.031 ----- 0.124 2.598 0.076 RESID 26 (Y): -2.752 0.471 ----- -0.292 1.140 -0.021 RESID 27 (R): -4.828 0.279 ----- -0.740 2.781 0.081 RESID 28 (V): -7.897 0.255 ----- -4.510 1.830 0.302 RESID 29 (N): 9.663 -0.620 ----- 1.422 0.728 1.075 RESID 30 (G): -4.572 ----- ----- 0.313 ----- 0.284 RESID 31 (F): 3.898 -0.311 ----- 1.396 -1.412 0.534 RESID 32 (L): 0.464 -0.196 ----- 1.891 0.004 -0.217 RESID 33 (Y): 3.786 -0.076 ----- 0.422 -0.503 -0.059 RESID 34 (A): -0.314 0.171 ----- 0.407 0.704 0.232 RESID 35 (I): -3.833 0.116 ----- -0.271 2.590 0.817 RESID 36 (K): -1.777 -0.635 ----- 0.784 1.927 0.755 RESID 37 (V): 0.362 -0.649 ----- 2.672 -1.442 0.722 RESID 38 (V): -3.855 -0.110 ----- 0.679 1.506 -0.124 RESID 39 (P): ----- -0.425 ----- 0.432 -0.152 ----- RESID 40 (K): 1.111 -0.183 ----- 1.203 0.765 -0.480 RESID 41 (H): -0.235 -0.013 ----- -0.794 1.223 0.027 RESID 42 (G): 1.112 ----- ----- -1.071 ----- 0.587 RESID 43 (K): -0.541 -0.136 ----- 0.919 -0.339 -0.118 RESID 44 (P): ----- 0.362 ----- -0.252 1.946 ----- RESID 45 (Y): -5.747 0.036 ----- 1.229 0.307 0.036 RESID 46 (F): -3.906 0.771 ----- -0.060 2.796 -0.173 RESID 47 (L): -2.523 0.100 ----- 0.074 1.674 0.596 RESID 48 (V): -2.837 0.144 ----- -0.813 2.768 0.262 RESID 49 (R): 0.428 -0.658 ----- 2.552 1.432 0.332 RESID 50 (A): 0.294 0.173 ----- -0.975 0.489 0.016 RESID 51 (D): -10.290 -0.128 ----- 0.439 0.078 0.182 RESID 52 (G): -3.391 ----- ----- 0.276 ----- -0.099 RESID 53 (S): 2.435 0.388 ----- 0.954 1.883 0.234 RESID 54 (D): -0.420 0.239 ----- -0.022 0.048 0.593 RESID 55 (G): -0.420 ----- ----- 2.328 ----- -0.232 RESID 56 (N): -5.544 0.187 ----- -0.563 1.653 0.020 RESID 57 (F): -2.279 -0.306 ----- 0.076 2.000 0.541 RESID 58 (I): -2.195 -0.096 ----- 1.585 3.081 0.127 RESID 59 (R): -0.884 0.129 ----- -0.080 0.043 1.205 RESID 60 (S): -2.471 -0.455 ----- 1.252 -0.418 0.744 RESID 61 (D): -2.656 0.213 ----- -2.417 -0.875 0.010 RESID 62 (Q): 1.946 0.008 ----- 0.634 0.562 0.014 RESID 63 (P): ----- 0.125 ----- ----- 0.196 ----- RESID 64 (D): -0.181 0.031 ----- 0.045 0.435 -0.008 RESID 65 (K): -2.209 0.002 ----- 0.036 1.547 -0.000 RESID 66 (L): -1.802 0.190 ----- -0.003 1.469 -0.215 RESID 67 (I): -1.517 0.036 ----- 0.483 2.796 0.342 RESID 68 (P): ----- 0.235 ----- ----- 0.725 ----- RESID 69 (Q): 1.001 -0.465 ----- 1.547 -0.215 -0.156 RESID 70 (W): -2.693 -0.401 ----- 1.782 -1.364 -0.299 RESID 71 (E): 1.062 -0.042 ----- 1.471 0.575 0.170 RESID 72 (I): 2.931 -0.627 ----- 1.405 -0.289 -0.240 RESID 73 (F): 1.219 0.757 ----- 0.088 0.465 0.267 RESID 74 (S): -0.028 0.478 ----- -2.224 0.953 -0.533 DATA CS_STAT_INFO N RMS: 3.409 ppm Count: 64 Average Difference: 1.344 +/- 3.157 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 65 Average Difference: -0.028 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 69 Average Difference: -0.262 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.544 ppm Count: 65 Average Difference: -0.919 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 64 Average Difference: -0.151 +/- 0.389 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.939 -0.649 RESID 2 (A): CA 53.589 53.589 53.597 -0.008 RESID 2 (A): CB 19.556 19.556 19.715 -0.159 RESID 5 (D): N 116.992 116.992 125.372 -8.380 RESID 5 (D): HA 4.622 4.622 4.802 -0.180 RESID 5 (D): CA 54.508 54.508 54.050 0.458 RESID 5 (D): CB 41.375 41.375 41.758 -0.383 RESID 5 (D): H 8.372 8.372 8.542 -0.170 RESID 6 (A): N 124.275 124.275 129.281 -5.006 RESID 6 (A): HA 4.582 4.582 4.594 -0.012 RESID 6 (A): CA 48.068 48.068 50.482 -2.414 RESID 6 (A): CB 18.765 18.765 18.433 0.332 RESID 6 (A): H 7.984 7.984 8.266 -0.282 RESID 7 (P): HA 4.486 4.486 4.519 -0.033 RESID 7 (P): CA 63.406 63.406 62.231 1.175 RESID 7 (P): CB 32.491 32.491 32.326 0.165 RESID 8 (S): N 115.947 115.947 113.841 2.106 RESID 8 (S): HA 4.483 4.483 4.321 0.162 RESID 8 (S): CA 58.635 58.635 58.645 -0.010 RESID 8 (S): CB 64.447 64.447 63.333 1.114 RESID 8 (S): H 8.424 8.424 8.177 0.247 RESID 9 (G): N 109.902 109.902 109.891 0.011 RESID 9 (G): CA 45.804 45.804 45.217 0.587 RESID 9 (G): H 8.352 8.352 8.654 -0.302 RESID 10 (E): N 119.364 119.364 120.535 -1.171 RESID 10 (E): HA 4.808 4.808 4.734 0.074 RESID 10 (E): CA 53.481 53.481 52.515 0.966 RESID 10 (E): CB 30.956 30.956 30.515 0.441 RESID 10 (E): H 8.071 8.071 8.109 -0.038 RESID 11 (P): HA 5.012 5.012 5.182 -0.170 RESID 11 (P): CA 63.350 63.350 62.532 0.818 RESID 11 (P): CB 34.176 34.176 32.339 1.837 RESID 12 (D): N 122.007 122.007 124.803 -2.796 RESID 12 (D): HA 5.030 5.030 4.824 0.206 RESID 12 (D): CA 53.249 53.249 52.863 0.386 RESID 12 (D): CB 45.006 45.006 44.133 0.873 RESID 12 (D): H 9.396 9.396 8.887 0.509 RESID 13 (V): N 120.517 120.517 120.189 0.328 RESID 13 (V): HA 5.090 5.090 4.609 0.481 RESID 13 (V): CA 59.653 59.653 59.828 -0.175 RESID 13 (V): CB 35.347 35.347 34.004 1.343 RESID 13 (V): H 8.402 8.402 8.397 0.005 RESID 14 (T): N 122.388 122.388 126.188 -3.800 RESID 14 (T): HA 4.465 4.465 4.415 0.050 RESID 14 (T): CA 61.591 61.591 61.887 -0.296 RESID 14 (T): CB 71.537 71.537 69.041 2.496 RESID 14 (T): H 8.397 8.397 8.864 -0.467 RESID 15 (I): N 125.929 125.929 128.577 -2.648 RESID 15 (I): HA 4.882 4.882 4.204 0.678 RESID 15 (I): CA 60.655 60.655 61.133 -0.478 RESID 15 (I): CB 40.004 40.004 37.523 2.482 RESID 15 (I): H 8.628 8.628 8.747 -0.119 RESID 16 (R): N 125.332 125.332 128.808 -3.476 RESID 16 (R): HA 4.662 4.662 4.657 0.005 RESID 16 (R): CA 54.731 54.731 54.074 0.657 RESID 16 (R): CB 33.731 33.731 32.434 1.297 RESID 16 (R): H 9.057 9.057 8.920 0.137 RESID 17 (Q): N 121.044 121.044 119.477 1.567 RESID 17 (Q): HA 4.803 4.803 4.655 0.148 RESID 17 (Q): CA 55.241 55.241 55.350 -0.109 RESID 17 (Q): CB 30.461 30.461 30.667 -0.206 RESID 17 (Q): H 8.508 8.508 8.609 -0.101 RESID 18 (E): N 125.409 125.409 125.472 -0.063 RESID 18 (E): HA 4.529 4.529 4.484 0.045 RESID 18 (E): CA 55.018 55.018 54.620 0.398 RESID 18 (E): CB 31.654 31.654 28.340 3.314 RESID 18 (E): H 8.394 8.394 8.548 -0.154 RESID 19 (G): N 114.286 114.286 114.476 -0.190 RESID 19 (G): CA 47.887 47.887 45.999 1.888 RESID 19 (G): H 8.804 8.804 8.126 0.678 RESID 20 (D): N 124.137 124.137 126.240 -2.103 RESID 20 (D): HA 4.536 4.536 4.848 -0.312 RESID 20 (D): CA 54.019 54.019 53.935 0.084 RESID 20 (D): CB 41.053 41.053 41.190 -0.137 RESID 20 (D): H 8.519 8.519 8.457 0.062 RESID 21 (K): N 116.711 116.711 118.327 -1.616 RESID 21 (K): HA 4.648 4.648 5.106 -0.458 RESID 21 (K): CA 55.468 55.468 54.477 0.991 RESID 21 (K): CB 34.941 34.941 34.305 0.636 RESID 21 (K): H 7.696 7.696 7.212 0.484 RESID 22 (T): N 118.655 118.655 123.013 -4.358 RESID 22 (T): HA 4.541 4.541 4.557 -0.016 RESID 22 (T): CA 62.936 62.936 62.936 0.000 RESID 22 (T): CB 70.275 70.275 69.027 1.248 RESID 22 (T): H 7.994 7.994 8.563 -0.569 RESID 23 (I): N 126.114 126.114 129.283 -3.169 RESID 23 (I): HA 4.699 4.699 4.173 0.526 RESID 23 (I): CA 59.119 59.119 60.542 -1.423 RESID 23 (I): CB 40.729 40.729 38.170 2.559 RESID 23 (I): H 8.957 8.957 8.513 0.444 RESID 24 (Q): N 123.560 123.560 128.090 -4.530 RESID 24 (Q): HA 5.121 5.121 4.745 0.376 RESID 24 (Q): CA 53.653 53.653 54.285 -0.631 RESID 24 (Q): CB 30.573 30.573 29.662 0.911 RESID 24 (Q): H 8.932 8.932 9.044 -0.112 RESID 25 (E): N 122.651 122.651 125.078 -2.427 RESID 25 (E): HA 4.462 4.462 4.498 -0.036 RESID 25 (E): CA 55.548 55.548 55.435 0.113 RESID 25 (E): CB 32.644 32.644 30.436 2.208 RESID 25 (E): H 8.987 8.987 8.946 0.041 RESID 26 (Y): N 124.044 124.044 126.598 -2.554 RESID 26 (Y): HA 4.756 4.756 4.674 0.082 RESID 26 (Y): CA 58.317 58.317 58.593 -0.276 RESID 26 (Y): CB 38.543 38.543 37.892 0.651 RESID 26 (Y): H 8.930 8.930 9.136 -0.206 RESID 27 (R): N 119.739 119.739 123.659 -3.920 RESID 27 (R): HA 5.657 5.657 5.484 0.173 RESID 27 (R): CA 53.860 53.860 54.515 -0.655 RESID 27 (R): CB 36.310 36.310 33.508 2.803 RESID 27 (R): H 8.496 8.496 9.140 -0.644 RESID 28 (V): N 115.698 115.698 121.363 -5.665 RESID 28 (V): HA 4.526 4.526 4.293 0.233 RESID 28 (V): CA 60.002 60.002 62.964 -2.962 RESID 28 (V): CB 34.889 34.889 33.781 1.108 RESID 28 (V): H 8.716 8.716 8.363 0.353 RESID 29 (N): N 128.827 128.827 116.232 12.595 RESID 29 (N): HA 4.309 4.309 4.827 -0.518 RESID 29 (N): CA 54.385 54.385 53.571 0.814 RESID 29 (N): CB 38.270 38.270 38.495 -0.225 RESID 29 (N): H 9.605 9.605 7.892 1.713 RESID 30 (G): N 103.111 103.111 108.622 -5.511 RESID 30 (G): CA 45.901 45.901 45.346 0.555 RESID 30 (G): H 8.784 8.784 8.615 0.169 RESID 31 (F): N 123.693 123.693 122.905 0.788 RESID 31 (F): HA 4.529 4.529 4.613 -0.084 RESID 31 (F): CA 57.924 57.924 57.254 0.670 RESID 31 (F): CB 40.207 40.207 40.050 0.157 RESID 31 (F): H 8.191 8.191 7.765 0.426 RESID 32 (L): N 130.348 130.348 130.167 0.181 RESID 32 (L): HA 4.427 4.427 4.376 0.051 RESID 32 (L): CA 55.517 55.517 54.122 1.395 RESID 32 (L): CB 42.468 42.468 41.437 1.031 RESID 32 (L): H 8.171 8.171 8.189 -0.018 RESID 33 (Y): N 124.923 124.923 122.456 2.467 RESID 33 (Y): HA 4.557 4.557 4.647 -0.090 RESID 33 (Y): CA 56.404 56.404 56.480 -0.076 RESID 33 (Y): CB 39.131 39.131 39.911 -0.780 RESID 33 (Y): H 8.415 8.415 8.564 -0.149 RESID 34 (A): N 120.211 120.211 121.101 -0.890 RESID 34 (A): HA 5.528 5.528 5.114 0.414 RESID 34 (A): CA 52.196 52.196 51.456 0.739 RESID 34 (A): CB 22.633 22.633 21.987 0.646 RESID 34 (A): H 7.399 7.399 7.094 0.305 RESID 35 (I): N 118.197 118.197 123.376 -5.179 RESID 35 (I): HA 5.157 5.157 5.097 0.060 RESID 35 (I): CA 60.000 60.000 60.126 -0.126 RESID 35 (I): CB 43.639 43.639 41.171 2.468 RESID 35 (I): H 9.224 9.224 9.006 0.218 RESID 36 (K): N 127.872 127.872 129.128 -1.256 RESID 36 (K): HA 4.204 4.204 4.746 -0.542 RESID 36 (K): CA 55.245 55.245 53.937 1.308 RESID 36 (K): CB 36.092 36.092 34.555 1.537 RESID 36 (K): H 9.708 9.708 8.868 0.840 RESID 37 (V): N 128.005 128.005 127.817 0.188 RESID 37 (V): HA 4.043 4.043 5.010 -0.967 RESID 37 (V): CA 61.840 61.840 59.064 2.776 RESID 37 (V): CB 32.523 32.523 35.008 -2.485 RESID 37 (V): H 8.551 8.551 7.885 0.666 RESID 38 (V): N 125.034 125.034 128.953 -3.919 RESID 38 (V): HA 4.277 4.277 4.466 -0.189 RESID 38 (V): CA 59.287 59.287 58.201 1.086 RESID 38 (V): CB 32.568 32.568 31.350 1.218 RESID 38 (V): H 8.668 8.668 8.924 -0.256 RESID 39 (P): HA 4.565 4.565 5.057 -0.492 RESID 39 (P): CA 62.202 62.202 61.649 0.553 RESID 39 (P): CB 32.887 32.887 32.720 0.167 RESID 40 (K): N 121.622 121.622 123.157 -1.535 RESID 40 (K): HA 3.877 3.877 3.912 -0.035 RESID 40 (K): CA 58.950 58.950 58.733 0.217 RESID 40 (K): CB 32.988 32.988 32.520 0.468 RESID 40 (K): H 8.275 8.275 8.614 -0.339 RESID 41 (H): N 114.012 114.012 116.980 -2.968 RESID 41 (H): HA 4.795 4.795 4.602 0.193 RESID 41 (H): CA 54.904 54.904 55.845 -0.941 RESID 41 (H): CB 30.835 30.835 28.590 2.245 RESID 41 (H): H 8.040 8.040 7.918 0.122 RESID 42 (G): N 109.068 109.068 110.579 -1.511 RESID 42 (G): CA 44.482 44.482 45.097 -0.615 RESID 42 (G): H 7.966 7.966 8.419 -0.453 RESID 43 (K): N 120.287 120.287 118.841 1.446 RESID 43 (K): HA 4.680 4.680 4.142 0.538 RESID 43 (K): CA 54.392 54.392 56.486 -2.094 RESID 43 (K): CB 33.511 33.511 31.616 1.895 RESID 43 (K): H 8.209 8.209 7.937 0.272 RESID 44 (P): HA 5.013 5.013 4.778 0.235 RESID 44 (P): CA 62.744 62.744 63.275 -0.531 RESID 44 (P): CB 33.747 33.747 32.303 1.444 RESID 45 (Y): N 115.140 115.140 118.587 -3.447 RESID 45 (Y): HA 4.897 4.897 4.867 0.030 RESID 45 (Y): CA 56.387 56.387 55.790 0.597 RESID 45 (Y): CB 40.574 40.574 39.936 0.638 RESID 45 (Y): H 8.176 8.176 8.214 -0.038 RESID 46 (F): N 115.001 115.001 119.113 -4.112 RESID 46 (F): HA 5.662 5.662 4.899 0.763 RESID 46 (F): CA 56.395 56.395 56.849 -0.454 RESID 46 (F): CB 43.736 43.736 40.932 2.804 RESID 46 (F): H 8.607 8.607 8.948 -0.341 RESID 47 (L): N 121.747 121.747 127.317 -5.570 RESID 47 (L): HA 5.339 5.339 4.882 0.457 RESID 47 (L): CA 54.116 54.116 53.893 0.223 RESID 47 (L): CB 44.357 44.357 43.387 0.970 RESID 47 (L): H 9.631 9.631 9.208 0.423 RESID 48 (V): N 122.850 122.850 128.294 -5.444 RESID 48 (V): HA 4.476 4.476 4.497 -0.021 RESID 48 (V): CA 61.559 61.559 61.757 -0.198 RESID 48 (V): CB 35.232 35.232 33.465 1.766 RESID 48 (V): H 9.334 9.334 9.390 -0.056 RESID 49 (R): N 129.488 129.488 127.962 1.526 RESID 49 (R): HA 3.045 3.045 3.695 -0.650 RESID 49 (R): CA 56.623 56.623 54.482 2.141 RESID 49 (R): CB 31.326 31.326 29.585 1.740 RESID 49 (R): H 8.451 8.451 8.618 -0.167 RESID 50 (A): N 131.016 131.016 129.833 1.183 RESID 50 (A): HA 4.418 4.418 4.319 0.099 RESID 50 (A): CA 51.502 51.502 51.581 -0.079 RESID 50 (A): CB 20.364 20.364 19.938 0.426 RESID 50 (A): H 8.524 8.524 7.858 0.666 RESID 51 (D): N 112.516 112.516 118.876 -6.360 RESID 51 (D): HA 4.413 4.413 4.497 -0.084 RESID 51 (D): CA 54.301 54.301 54.492 -0.191 RESID 51 (D): CB 41.710 41.710 40.897 0.813 RESID 51 (D): H 8.597 8.597 8.312 0.285 RESID 52 (G): N 106.147 106.147 108.915 -2.768 RESID 52 (G): CA 45.499 45.499 44.413 1.085 RESID 52 (G): H 8.378 8.378 8.033 0.345 RESID 53 (S): N 115.000 115.000 116.706 -1.706 RESID 53 (S): HA 4.439 4.439 4.182 0.257 RESID 53 (S): CA 60.282 60.282 59.417 0.865 RESID 53 (S): CB 64.175 64.175 63.314 0.861 RESID 53 (S): H 8.677 8.677 8.678 -0.001 RESID 54 (D): N 119.220 119.220 120.593 -1.373 RESID 54 (D): HA 4.595 4.595 4.402 0.193 RESID 54 (D): CA 55.689 55.689 55.317 0.372 RESID 54 (D): CB 41.326 41.326 40.889 0.437 RESID 54 (D): H 8.364 8.364 7.975 0.389 RESID 55 (G): N 107.460 107.460 107.777 -0.317 RESID 55 (G): CA 47.210 47.210 45.148 2.062 RESID 55 (G): H 7.801 7.801 8.007 -0.206 RESID 56 (N): N 116.076 116.076 115.140 0.936 RESID 56 (N): HA 4.997 4.997 5.510 -0.513 RESID 56 (N): CA 53.235 53.235 51.523 1.712 RESID 56 (N): CB 41.540 41.540 41.448 0.092 RESID 56 (N): H 7.919 7.919 7.629 0.290 RESID 57 (F): N 118.405 118.405 117.778 0.627 RESID 57 (F): HA 5.043 5.043 5.388 -0.345 RESID 57 (F): CA 56.786 56.786 56.429 0.357 RESID 57 (F): CB 44.374 44.374 43.556 0.818 RESID 57 (F): H 9.203 9.203 9.209 -0.006 RESID 58 (I): N 118.503 118.503 120.210 -1.707 RESID 58 (I): HA 4.507 4.507 4.730 -0.223 RESID 58 (I): CA 60.493 60.493 58.721 1.772 RESID 58 (I): CB 42.447 42.447 39.978 2.469 RESID 58 (I): H 9.222 9.222 9.379 -0.157 RESID 59 (R): N 126.283 126.283 127.215 -0.932 RESID 59 (R): HA 5.111 5.111 5.178 -0.067 RESID 59 (R): CA 55.839 55.839 56.417 -0.578 RESID 59 (R): CB 32.157 32.157 31.220 0.938 RESID 59 (R): H 9.298 9.298 8.327 0.971 RESID 60 (S): N 119.913 119.913 121.266 -1.353 RESID 60 (S): HA 3.887 3.887 4.333 -0.446 RESID 60 (S): CA 62.373 62.373 60.862 1.511 RESID 60 (S): CB 62.777 62.777 62.992 -0.215 RESID 60 (S): H 9.698 9.698 9.071 0.627 RESID 61 (D): N 117.504 117.504 121.558 -4.054 RESID 61 (D): HA 4.764 4.764 4.515 0.249 RESID 61 (D): CA 53.789 53.789 57.235 -3.446 RESID 61 (D): CB 40.082 40.082 40.763 -0.681 RESID 61 (D): H 8.769 8.769 8.478 0.291 RESID 62 (Q): N 118.595 118.595 117.609 0.986 RESID 62 (Q): HA 4.779 4.779 4.842 -0.063 RESID 62 (Q): CA 54.066 54.066 52.837 1.229 RESID 62 (Q): CB 30.309 30.309 29.975 0.334 RESID 62 (Q): H 7.467 7.467 7.990 -0.523 RESID 63 (P): HA 4.662 4.662 4.642 0.020 RESID 63 (P): CB 32.293 32.293 32.040 0.253 RESID 64 (D): N 116.697 116.697 117.213 -0.516 RESID 64 (D): HA 4.662 4.662 4.520 0.142 RESID 64 (D): CA 54.449 54.449 54.952 -0.503 RESID 64 (D): CB 41.201 41.201 40.998 0.203 RESID 64 (D): H 8.389 8.389 8.212 0.177 RESID 65 (K): N 119.781 119.781 120.624 -0.843 RESID 65 (K): HA 4.547 4.547 4.514 0.033 RESID 65 (K): CA 55.469 55.469 55.415 0.054 RESID 65 (K): CB 34.796 34.796 32.662 2.134 RESID 65 (K): H 7.592 7.592 7.618 -0.026 RESID 66 (L): N 125.131 125.131 127.107 -1.976 RESID 66 (L): HA 4.708 4.708 4.680 0.028 RESID 66 (L): CA 54.496 54.496 54.210 0.286 RESID 66 (L): CB 44.010 44.010 42.760 1.250 RESID 66 (L): H 8.300 8.300 8.435 -0.135 RESID 67 (I): N 124.524 124.524 126.096 -1.572 RESID 67 (I): HA 4.447 4.447 4.410 0.037 RESID 67 (I): CA 57.824 57.824 57.498 0.326 RESID 67 (I): CB 40.744 40.744 37.835 2.909 RESID 67 (I): H 9.427 9.427 9.147 0.280 RESID 68 (P): HA 4.649 4.649 4.368 0.281 RESID 68 (P): CB 32.644 32.644 31.679 0.965 RESID 69 (Q): N 119.126 119.126 118.578 0.548 RESID 69 (Q): HA 3.730 3.730 4.157 -0.427 RESID 69 (Q): CA 59.447 59.447 58.011 1.436 RESID 69 (Q): CB 28.819 28.819 28.680 0.139 RESID 69 (Q): H 8.386 8.386 8.427 -0.041 RESID 70 (W): N 112.076 112.076 114.142 -2.066 RESID 70 (W): HA 4.525 4.525 4.688 -0.163 RESID 70 (W): CA 58.197 58.197 56.353 1.844 RESID 70 (W): CB 28.016 28.016 28.760 -0.744 RESID 70 (W): H 6.972 6.972 7.204 -0.232 RESID 71 (E): N 119.388 119.388 119.529 -0.141 RESID 71 (E): HA 4.249 4.249 4.080 0.169 RESID 71 (E): CA 56.654 56.654 56.129 0.525 RESID 71 (E): CB 30.938 30.938 30.769 0.169 RESID 71 (E): H 7.386 7.386 7.020 0.366 RESID 72 (I): N 115.759 115.759 118.009 -2.250 RESID 72 (I): HA 3.324 3.324 3.600 -0.276 RESID 72 (I): CA 64.205 64.205 64.099 0.106 RESID 72 (I): CB 38.012 38.012 37.859 0.153 RESID 72 (I): H 6.754 6.754 6.949 -0.195 RESID 73 (F): N 115.942 115.942 114.080 1.862 RESID 73 (F): HA 4.248 4.248 4.431 -0.183 RESID 73 (F): CA 56.514 56.514 54.552 1.962 RESID 73 (F): CB 38.479 38.479 37.262 1.217 RESID 73 (F): H 7.388 7.388 6.929 0.459 RESID 74 (S): N 114.787 114.787 115.875 -1.088 RESID 74 (S): HA 4.358 4.358 4.197 0.161 RESID 74 (S): CA 58.265 58.265 60.027 -1.762 RESID 74 (S): CB 63.783 63.783 63.557 0.226 RESID 74 (S): H 7.203 7.203 7.587 -0.384 N HA C CA CB H RESID 5 (D): -8.380 -0.180 ----- 0.458 -0.383 -0.170 RESID 6 (A): -5.006 -0.012 ----- -2.414 0.332 -0.282 RESID 7 (P): ----- -0.033 ----- 1.175 0.165 ----- RESID 8 (S): 2.106 0.162 ----- -0.010 1.114 0.247 RESID 9 (G): 0.011 ----- ----- 0.587 ----- -0.302 RESID 10 (E): -1.171 0.074 ----- 0.966 0.441 -0.038 RESID 11 (P): ----- -0.170 ----- 0.818 1.837 ----- RESID 12 (D): -2.796 0.206 ----- 0.386 0.873 0.509 RESID 13 (V): 0.328 0.481 ----- -0.175 1.343 0.005 RESID 14 (T): -3.800 0.050 ----- -0.296 2.496 -0.467 RESID 15 (I): -2.648 0.678 ----- -0.478 2.482 -0.119 RESID 16 (R): -3.476 0.005 ----- 0.657 1.297 0.137 RESID 17 (Q): 1.567 0.148 ----- -0.109 -0.206 -0.101 RESID 18 (E): -0.063 0.045 ----- 0.398 3.314 -0.154 RESID 19 (G): -0.190 ----- ----- 1.888 ----- 0.678 RESID 20 (D): -2.103 -0.312 ----- 0.084 -0.137 0.062 RESID 21 (K): -1.616 -0.458 ----- 0.991 0.636 0.484 RESID 22 (T): -4.358 -0.016 ----- 0.000 1.248 -0.569 RESID 23 (I): -3.169 0.526 ----- -1.423 2.559 0.444 RESID 24 (Q): -4.530 0.376 ----- -0.631 0.911 -0.112 RESID 25 (E): -2.427 -0.036 ----- 0.113 2.208 0.041 RESID 26 (Y): -2.554 0.082 ----- -0.276 0.651 -0.206 RESID 27 (R): -3.920 0.173 ----- -0.655 2.803 -0.644 RESID 28 (V): -5.665 0.233 ----- -2.962 1.108 0.353 RESID 29 (N): 12.595 -0.518 ----- 0.814 -0.225 1.713 RESID 30 (G): -5.511 ----- ----- 0.555 ----- 0.169 RESID 31 (F): 0.788 -0.084 ----- 0.670 0.157 0.426 RESID 32 (L): 0.181 0.051 ----- 1.395 1.031 -0.018 RESID 33 (Y): 2.467 -0.090 ----- -0.076 -0.780 -0.149 RESID 34 (A): -0.890 0.414 ----- 0.739 0.646 0.305 RESID 35 (I): -5.179 0.060 ----- -0.126 2.468 0.218 RESID 36 (K): -1.256 -0.542 ----- 1.308 1.537 0.840 RESID 37 (V): 0.188 -0.967 ----- 2.776 -2.485 0.666 RESID 38 (V): -3.919 -0.189 ----- 1.086 1.218 -0.256 RESID 39 (P): ----- -0.492 ----- 0.553 0.167 ----- RESID 40 (K): -1.535 -0.035 ----- 0.217 0.468 -0.339 RESID 41 (H): -2.968 0.193 ----- -0.941 2.245 0.122 RESID 42 (G): -1.511 ----- ----- -0.615 ----- -0.453 RESID 43 (K): 1.446 0.538 ----- -2.094 1.895 0.272 RESID 44 (P): ----- 0.235 ----- -0.531 1.444 ----- RESID 45 (Y): -3.447 0.030 ----- 0.597 0.638 -0.038 RESID 46 (F): -4.112 0.763 ----- -0.454 2.804 -0.341 RESID 47 (L): -5.570 0.457 ----- 0.223 0.970 0.423 RESID 48 (V): -5.444 -0.021 ----- -0.198 1.766 -0.056 RESID 49 (R): 1.526 -0.650 ----- 2.141 1.740 -0.167 RESID 50 (A): 1.183 0.099 ----- -0.079 0.426 0.666 RESID 51 (D): -6.360 -0.084 ----- -0.191 0.813 0.285 RESID 52 (G): -2.768 ----- ----- 1.085 ----- 0.345 RESID 53 (S): -1.706 0.257 ----- 0.865 0.861 -0.001 RESID 54 (D): -1.373 0.193 ----- 0.372 0.437 0.389 RESID 55 (G): -0.317 ----- ----- 2.062 ----- -0.206 RESID 56 (N): 0.936 -0.513 ----- 1.712 0.092 0.290 RESID 57 (F): 0.627 -0.345 ----- 0.357 0.818 -0.006 RESID 58 (I): -1.707 -0.223 ----- 1.772 2.469 -0.157 RESID 59 (R): -0.932 -0.067 ----- -0.578 0.938 0.971 RESID 60 (S): -1.353 -0.446 ----- 1.511 -0.215 0.627 RESID 61 (D): -4.054 0.249 ----- -3.446 -0.681 0.291 RESID 62 (Q): 0.986 -0.063 ----- 1.229 0.334 -0.523 RESID 63 (P): ----- 0.020 ----- ----- 0.253 ----- RESID 64 (D): -0.516 0.142 ----- -0.503 0.203 0.177 RESID 65 (K): -0.843 0.033 ----- 0.054 2.134 -0.026 RESID 66 (L): -1.976 0.028 ----- 0.286 1.250 -0.135 RESID 67 (I): -1.572 0.037 ----- 0.326 2.909 0.280 RESID 68 (P): ----- 0.281 ----- ----- 0.965 ----- RESID 69 (Q): 0.548 -0.427 ----- 1.436 0.139 -0.041 RESID 70 (W): -2.066 -0.163 ----- 1.844 -0.744 -0.232 RESID 71 (E): -0.141 0.169 ----- 0.525 0.169 0.366 RESID 72 (I): -2.250 -0.276 ----- 0.106 0.153 -0.195 RESID 73 (F): 1.862 -0.183 ----- 1.962 1.217 0.459 RESID 74 (S): -1.088 0.161 ----- -1.762 0.226 -0.384 DATA CS_STAT_INFO N RMS: 3.330 ppm Count: 64 Average Difference: 1.576 +/- 2.956 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 65 Average Difference: 0.009 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 69 Average Difference: -0.262 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 65 Average Difference: -0.920 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 64 Average Difference: -0.100 +/- 0.410 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.570 -0.280 RESID 2 (A): CA 53.589 53.589 51.685 1.904 RESID 2 (A): CB 19.556 19.556 18.344 1.212 RESID 5 (D): N 116.992 116.992 120.738 -3.746 RESID 5 (D): HA 4.622 4.622 4.905 -0.283 RESID 5 (D): CA 54.508 54.508 53.477 1.032 RESID 5 (D): CB 41.375 41.375 43.189 -1.814 RESID 5 (D): H 8.372 8.372 8.439 -0.067 RESID 6 (A): N 124.275 124.275 124.734 -0.459 RESID 6 (A): HA 4.582 4.582 4.580 0.002 RESID 6 (A): CA 48.068 48.068 51.106 -3.038 RESID 6 (A): CB 18.765 18.765 19.446 -0.681 RESID 6 (A): H 7.984 7.984 8.236 -0.252 RESID 7 (P): HA 4.486 4.486 4.682 -0.196 RESID 7 (P): CA 63.406 63.406 62.577 0.829 RESID 7 (P): CB 32.491 32.491 32.423 0.068 RESID 8 (S): N 115.947 115.947 113.524 2.423 RESID 8 (S): HA 4.483 4.483 4.500 -0.017 RESID 8 (S): CA 58.635 58.635 58.532 0.103 RESID 8 (S): CB 64.447 64.447 63.770 0.677 RESID 8 (S): H 8.424 8.424 8.300 0.124 RESID 9 (G): N 109.902 109.902 109.539 0.363 RESID 9 (G): CA 45.804 45.804 44.925 0.880 RESID 9 (G): H 8.352 8.352 7.630 0.722 RESID 10 (E): N 119.364 119.364 123.385 -4.021 RESID 10 (E): HA 4.808 4.808 4.692 0.116 RESID 10 (E): CA 53.481 53.481 52.296 1.185 RESID 10 (E): CB 30.956 30.956 30.241 0.715 RESID 10 (E): H 8.071 8.071 8.221 -0.150 RESID 11 (P): HA 5.012 5.012 4.834 0.178 RESID 11 (P): CA 63.350 63.350 62.687 0.663 RESID 11 (P): CB 34.176 34.176 30.860 3.316 RESID 12 (D): N 122.007 122.007 122.419 -0.412 RESID 12 (D): HA 5.030 5.030 4.663 0.367 RESID 12 (D): CA 53.249 53.249 52.655 0.594 RESID 12 (D): CB 45.006 45.006 43.893 1.113 RESID 12 (D): H 9.396 9.396 8.358 1.038 RESID 13 (V): N 120.517 120.517 119.682 0.835 RESID 13 (V): HA 5.090 5.090 4.755 0.335 RESID 13 (V): CA 59.653 59.653 59.633 0.020 RESID 13 (V): CB 35.347 35.347 34.727 0.620 RESID 13 (V): H 8.402 8.402 8.251 0.151 RESID 14 (T): N 122.388 122.388 125.274 -2.886 RESID 14 (T): HA 4.465 4.465 4.426 0.039 RESID 14 (T): CA 61.591 61.591 62.217 -0.626 RESID 14 (T): CB 71.537 71.537 69.595 1.942 RESID 14 (T): H 8.397 8.397 8.902 -0.505 RESID 15 (I): N 125.929 125.929 128.105 -2.176 RESID 15 (I): HA 4.882 4.882 4.039 0.843 RESID 15 (I): CA 60.655 60.655 61.327 -0.672 RESID 15 (I): CB 40.004 40.004 37.606 2.398 RESID 15 (I): H 8.628 8.628 8.670 -0.042 RESID 16 (R): N 125.332 125.332 128.502 -3.170 RESID 16 (R): HA 4.662 4.662 4.714 -0.052 RESID 16 (R): CA 54.731 54.731 53.607 1.124 RESID 16 (R): CB 33.731 33.731 32.644 1.087 RESID 16 (R): H 9.057 9.057 8.889 0.168 RESID 17 (Q): N 121.044 121.044 119.080 1.964 RESID 17 (Q): HA 4.803 4.803 4.746 0.057 RESID 17 (Q): CA 55.241 55.241 55.357 -0.116 RESID 17 (Q): CB 30.461 30.461 32.151 -1.690 RESID 17 (Q): H 8.508 8.508 8.471 0.037 RESID 18 (E): N 125.409 125.409 125.415 -0.006 RESID 18 (E): HA 4.529 4.529 4.661 -0.132 RESID 18 (E): CA 55.018 55.018 55.133 -0.115 RESID 18 (E): CB 31.654 31.654 30.608 1.046 RESID 18 (E): H 8.394 8.394 8.820 -0.426 RESID 19 (G): N 114.286 114.286 116.000 -1.714 RESID 19 (G): CA 47.887 47.887 47.017 0.869 RESID 19 (G): H 8.804 8.804 8.846 -0.042 RESID 20 (D): N 124.137 124.137 125.640 -1.503 RESID 20 (D): HA 4.536 4.536 4.797 -0.261 RESID 20 (D): CA 54.019 54.019 53.966 0.053 RESID 20 (D): CB 41.053 41.053 41.446 -0.393 RESID 20 (D): H 8.519 8.519 8.384 0.135 RESID 21 (K): N 116.711 116.711 119.782 -3.071 RESID 21 (K): HA 4.648 4.648 5.098 -0.450 RESID 21 (K): CA 55.468 55.468 54.147 1.321 RESID 21 (K): CB 34.941 34.941 33.045 1.896 RESID 21 (K): H 7.696 7.696 7.752 -0.056 RESID 22 (T): N 118.655 118.655 123.198 -4.543 RESID 22 (T): HA 4.541 4.541 4.562 -0.021 RESID 22 (T): CA 62.936 62.936 63.089 -0.153 RESID 22 (T): CB 70.275 70.275 68.506 1.769 RESID 22 (T): H 7.994 7.994 8.579 -0.585 RESID 23 (I): N 126.114 126.114 129.462 -3.348 RESID 23 (I): HA 4.699 4.699 4.064 0.635 RESID 23 (I): CA 59.119 59.119 60.819 -1.700 RESID 23 (I): CB 40.729 40.729 37.288 3.441 RESID 23 (I): H 8.957 8.957 8.321 0.636 RESID 24 (Q): N 123.560 123.560 128.034 -4.474 RESID 24 (Q): HA 5.121 5.121 4.925 0.196 RESID 24 (Q): CA 53.653 53.653 54.254 -0.601 RESID 24 (Q): CB 30.573 30.573 30.068 0.505 RESID 24 (Q): H 8.932 8.932 9.132 -0.200 RESID 25 (E): N 122.651 122.651 125.131 -2.480 RESID 25 (E): HA 4.462 4.462 4.583 -0.121 RESID 25 (E): CA 55.548 55.548 55.472 0.076 RESID 25 (E): CB 32.644 32.644 30.586 2.058 RESID 25 (E): H 8.987 8.987 9.106 -0.119 RESID 26 (Y): N 124.044 124.044 126.618 -2.574 RESID 26 (Y): HA 4.756 4.756 4.719 0.037 RESID 26 (Y): CA 58.317 58.317 58.723 -0.406 RESID 26 (Y): CB 38.543 38.543 38.304 0.239 RESID 26 (Y): H 8.930 8.930 9.161 -0.231 RESID 27 (R): N 119.739 119.739 124.270 -4.531 RESID 27 (R): HA 5.657 5.657 5.384 0.273 RESID 27 (R): CA 53.860 53.860 54.733 -0.873 RESID 27 (R): CB 36.310 36.310 33.614 2.696 RESID 27 (R): H 8.496 8.496 9.165 -0.669 RESID 28 (V): N 115.698 115.698 122.101 -6.403 RESID 28 (V): HA 4.526 4.526 4.297 0.229 RESID 28 (V): CA 60.002 60.002 62.826 -2.824 RESID 28 (V): CB 34.889 34.889 33.086 1.803 RESID 28 (V): H 8.716 8.716 8.420 0.296 RESID 29 (N): N 128.827 128.827 116.356 12.471 RESID 29 (N): HA 4.309 4.309 4.789 -0.480 RESID 29 (N): CA 54.385 54.385 53.967 0.418 RESID 29 (N): CB 38.270 38.270 38.579 -0.309 RESID 29 (N): H 9.605 9.605 7.855 1.750 RESID 30 (G): N 103.111 103.111 108.846 -5.735 RESID 30 (G): CA 45.901 45.901 45.563 0.338 RESID 30 (G): H 8.784 8.784 8.689 0.095 RESID 31 (F): N 123.693 123.693 122.317 1.376 RESID 31 (F): HA 4.529 4.529 4.760 -0.231 RESID 31 (F): CA 57.924 57.924 56.709 1.215 RESID 31 (F): CB 40.207 40.207 40.589 -0.382 RESID 31 (F): H 8.191 8.191 7.715 0.476 RESID 32 (L): N 130.348 130.348 130.286 0.062 RESID 32 (L): HA 4.427 4.427 4.361 0.066 RESID 32 (L): CA 55.517 55.517 54.234 1.283 RESID 32 (L): CB 42.468 42.468 41.195 1.273 RESID 32 (L): H 8.171 8.171 8.351 -0.180 RESID 33 (Y): N 124.923 124.923 120.719 4.204 RESID 33 (Y): HA 4.557 4.557 4.606 -0.049 RESID 33 (Y): CA 56.404 56.404 56.476 -0.072 RESID 33 (Y): CB 39.131 39.131 40.136 -1.005 RESID 33 (Y): H 8.415 8.415 8.468 -0.053 RESID 34 (A): N 120.211 120.211 120.825 -0.614 RESID 34 (A): HA 5.528 5.528 5.388 0.140 RESID 34 (A): CA 52.196 52.196 51.493 0.702 RESID 34 (A): CB 22.633 22.633 22.084 0.549 RESID 34 (A): H 7.399 7.399 7.197 0.202 RESID 35 (I): N 118.197 118.197 121.093 -2.896 RESID 35 (I): HA 5.157 5.157 4.979 0.178 RESID 35 (I): CA 60.000 60.000 60.180 -0.180 RESID 35 (I): CB 43.639 43.639 42.080 1.559 RESID 35 (I): H 9.224 9.224 9.010 0.214 RESID 36 (K): N 127.872 127.872 128.447 -0.575 RESID 36 (K): HA 4.204 4.204 4.629 -0.425 RESID 36 (K): CA 55.245 55.245 54.401 0.844 RESID 36 (K): CB 36.092 36.092 34.346 1.746 RESID 36 (K): H 9.708 9.708 9.118 0.590 RESID 37 (V): N 128.005 128.005 127.859 0.146 RESID 37 (V): HA 4.043 4.043 3.895 0.148 RESID 37 (V): CA 61.840 61.840 61.785 0.055 RESID 37 (V): CB 32.523 32.523 31.918 0.605 RESID 37 (V): H 8.551 8.551 8.005 0.546 RESID 38 (V): N 125.034 125.034 126.745 -1.711 RESID 38 (V): HA 4.277 4.277 4.306 -0.029 RESID 38 (V): CA 59.287 59.287 58.251 1.036 RESID 38 (V): CB 32.568 32.568 31.180 1.388 RESID 38 (V): H 8.668 8.668 8.632 0.036 RESID 39 (P): HA 4.565 4.565 4.928 -0.363 RESID 39 (P): CA 62.202 62.202 62.019 0.183 RESID 39 (P): CB 32.887 32.887 32.265 0.622 RESID 40 (K): N 121.622 121.622 123.206 -1.584 RESID 40 (K): HA 3.877 3.877 3.927 -0.050 RESID 40 (K): CA 58.950 58.950 58.446 0.504 RESID 40 (K): CB 32.988 32.988 32.534 0.454 RESID 40 (K): H 8.275 8.275 8.583 -0.308 RESID 41 (H): N 114.012 114.012 117.348 -3.336 RESID 41 (H): HA 4.795 4.795 4.653 0.142 RESID 41 (H): CA 54.904 54.904 55.347 -0.443 RESID 41 (H): CB 30.835 30.835 29.462 1.373 RESID 41 (H): H 8.040 8.040 8.005 0.035 RESID 42 (G): N 109.068 109.068 110.750 -1.682 RESID 42 (G): CA 44.482 44.482 44.813 -0.331 RESID 42 (G): H 7.966 7.966 8.449 -0.483 RESID 43 (K): N 120.287 120.287 118.926 1.361 RESID 43 (K): HA 4.680 4.680 4.174 0.506 RESID 43 (K): CA 54.392 54.392 56.293 -1.901 RESID 43 (K): CB 33.511 33.511 30.900 2.611 RESID 43 (K): H 8.209 8.209 8.012 0.197 RESID 44 (P): HA 5.013 5.013 4.976 0.037 RESID 44 (P): CA 62.744 62.744 63.411 -0.667 RESID 44 (P): CB 33.747 33.747 32.034 1.713 RESID 45 (Y): N 115.140 115.140 120.350 -5.210 RESID 45 (Y): HA 4.897 4.897 4.731 0.166 RESID 45 (Y): CA 56.387 56.387 55.419 0.968 RESID 45 (Y): CB 40.574 40.574 40.751 -0.177 RESID 45 (Y): H 8.176 8.176 8.152 0.024 RESID 46 (F): N 115.001 115.001 119.351 -4.350 RESID 46 (F): HA 5.662 5.662 5.102 0.560 RESID 46 (F): CA 56.395 56.395 56.588 -0.193 RESID 46 (F): CB 43.736 43.736 41.283 2.453 RESID 46 (F): H 8.607 8.607 8.769 -0.162 RESID 47 (L): N 121.747 121.747 123.821 -2.074 RESID 47 (L): HA 5.339 5.339 5.004 0.335 RESID 47 (L): CA 54.116 54.116 54.086 0.030 RESID 47 (L): CB 44.357 44.357 43.588 0.769 RESID 47 (L): H 9.631 9.631 9.183 0.448 RESID 48 (V): N 122.850 122.850 124.837 -1.987 RESID 48 (V): HA 4.476 4.476 4.563 -0.087 RESID 48 (V): CA 61.559 61.559 60.766 0.793 RESID 48 (V): CB 35.232 35.232 32.880 2.352 RESID 48 (V): H 9.334 9.334 8.966 0.368 RESID 49 (R): N 129.488 129.488 128.726 0.762 RESID 49 (R): HA 3.045 3.045 3.840 -0.795 RESID 49 (R): CA 56.623 56.623 55.219 1.404 RESID 49 (R): CB 31.326 31.326 29.871 1.455 RESID 49 (R): H 8.451 8.451 8.640 -0.189 RESID 50 (A): N 131.016 131.016 130.384 0.632 RESID 50 (A): HA 4.418 4.418 4.356 0.062 RESID 50 (A): CA 51.502 51.502 51.281 0.221 RESID 50 (A): CB 20.364 20.364 20.000 0.364 RESID 50 (A): H 8.524 8.524 8.376 0.148 RESID 51 (D): N 112.516 112.516 118.900 -6.384 RESID 51 (D): HA 4.413 4.413 4.386 0.027 RESID 51 (D): CA 54.301 54.301 55.629 -1.328 RESID 51 (D): CB 41.710 41.710 40.912 0.798 RESID 51 (D): H 8.597 8.597 8.360 0.237 RESID 52 (G): N 106.147 106.147 112.530 -6.383 RESID 52 (G): CA 45.499 45.499 44.977 0.522 RESID 52 (G): H 8.378 8.378 8.490 -0.112 RESID 53 (S): N 115.000 115.000 115.713 -0.713 RESID 53 (S): HA 4.439 4.439 4.108 0.331 RESID 53 (S): CA 60.282 60.282 59.191 1.091 RESID 53 (S): CB 64.175 64.175 62.324 1.851 RESID 53 (S): H 8.677 8.677 8.114 0.563 RESID 54 (D): N 119.220 119.220 120.343 -1.123 RESID 54 (D): HA 4.595 4.595 4.614 -0.019 RESID 54 (D): CA 55.689 55.689 55.090 0.599 RESID 54 (D): CB 41.326 41.326 41.211 0.115 RESID 54 (D): H 8.364 8.364 8.359 0.005 RESID 55 (G): N 107.460 107.460 105.454 2.006 RESID 55 (G): CA 47.210 47.210 44.919 2.291 RESID 55 (G): H 7.801 7.801 8.387 -0.586 RESID 56 (N): N 116.076 116.076 119.147 -3.071 RESID 56 (N): HA 4.997 4.997 4.752 0.245 RESID 56 (N): CA 53.235 53.235 52.679 0.556 RESID 56 (N): CB 41.540 41.540 39.480 2.060 RESID 56 (N): H 7.919 7.919 7.689 0.230 RESID 57 (F): N 118.405 118.405 123.624 -5.219 RESID 57 (F): HA 5.043 5.043 5.166 -0.123 RESID 57 (F): CA 56.786 56.786 56.830 -0.044 RESID 57 (F): CB 44.374 44.374 43.218 1.157 RESID 57 (F): H 9.203 9.203 7.961 1.242 RESID 58 (I): N 118.503 118.503 122.731 -4.228 RESID 58 (I): HA 4.507 4.507 4.507 -0.000 RESID 58 (I): CA 60.493 60.493 58.621 1.872 RESID 58 (I): CB 42.447 42.447 37.736 4.711 RESID 58 (I): H 9.222 9.222 9.360 -0.138 RESID 59 (R): N 126.283 126.283 129.151 -2.868 RESID 59 (R): HA 5.111 5.111 4.607 0.504 RESID 59 (R): CA 55.839 55.839 56.924 -1.085 RESID 59 (R): CB 32.157 32.157 30.435 1.722 RESID 59 (R): H 9.298 9.298 8.881 0.417 RESID 60 (S): N 119.913 119.913 124.814 -4.901 RESID 60 (S): HA 3.887 3.887 4.307 -0.420 RESID 60 (S): CA 62.373 62.373 60.894 1.479 RESID 60 (S): CB 62.777 62.777 63.320 -0.543 RESID 60 (S): H 9.698 9.698 9.205 0.493 RESID 61 (D): N 117.504 117.504 120.161 -2.657 RESID 61 (D): HA 4.764 4.764 4.637 0.127 RESID 61 (D): CA 53.789 53.789 55.417 -1.628 RESID 61 (D): CB 40.082 40.082 41.533 -1.452 RESID 61 (D): H 8.769 8.769 8.580 0.189 RESID 62 (Q): N 118.595 118.595 116.977 1.618 RESID 62 (Q): HA 4.779 4.779 4.763 0.016 RESID 62 (Q): CA 54.066 54.066 53.409 0.657 RESID 62 (Q): CB 30.309 30.309 29.795 0.514 RESID 62 (Q): H 7.467 7.467 7.822 -0.355 RESID 63 (P): HA 4.662 4.662 4.480 0.182 RESID 63 (P): CB 32.293 32.293 31.943 0.350 RESID 64 (D): N 116.697 116.697 116.504 0.193 RESID 64 (D): HA 4.662 4.662 4.683 -0.021 RESID 64 (D): CA 54.449 54.449 53.658 0.791 RESID 64 (D): CB 41.201 41.201 40.992 0.209 RESID 64 (D): H 8.389 8.389 8.434 -0.045 RESID 65 (K): N 119.781 119.781 120.103 -0.322 RESID 65 (K): HA 4.547 4.547 4.584 -0.037 RESID 65 (K): CA 55.469 55.469 55.474 -0.005 RESID 65 (K): CB 34.796 34.796 34.525 0.271 RESID 65 (K): H 7.592 7.592 7.519 0.073 RESID 66 (L): N 125.131 125.131 124.692 0.439 RESID 66 (L): HA 4.708 4.708 4.416 0.292 RESID 66 (L): CA 54.496 54.496 54.645 -0.149 RESID 66 (L): CB 44.010 44.010 42.598 1.412 RESID 66 (L): H 8.300 8.300 8.459 -0.159 RESID 67 (I): N 124.524 124.524 125.058 -0.534 RESID 67 (I): HA 4.447 4.447 4.422 0.025 RESID 67 (I): CA 57.824 57.824 57.525 0.299 RESID 67 (I): CB 40.744 40.744 38.255 2.489 RESID 67 (I): H 9.427 9.427 8.781 0.646 RESID 68 (P): HA 4.649 4.649 4.341 0.308 RESID 68 (P): CB 32.644 32.644 31.971 0.673 RESID 69 (Q): N 119.126 119.126 118.826 0.300 RESID 69 (Q): HA 3.730 3.730 4.120 -0.390 RESID 69 (Q): CA 59.447 59.447 59.292 0.155 RESID 69 (Q): CB 28.819 28.819 28.860 -0.041 RESID 69 (Q): H 8.386 8.386 8.472 -0.086 RESID 70 (W): N 112.076 112.076 116.421 -4.345 RESID 70 (W): HA 4.525 4.525 4.653 -0.128 RESID 70 (W): CA 58.197 58.197 58.426 -0.229 RESID 70 (W): CB 28.016 28.016 28.329 -0.313 RESID 70 (W): H 6.972 6.972 7.922 -0.950 RESID 71 (E): N 119.388 119.388 118.766 0.622 RESID 71 (E): HA 4.249 4.249 4.286 -0.037 RESID 71 (E): CA 56.654 56.654 58.117 -1.463 RESID 71 (E): CB 30.938 30.938 29.958 0.980 RESID 71 (E): H 7.386 7.386 7.074 0.312 RESID 72 (I): N 115.759 115.759 115.816 -0.057 RESID 72 (I): HA 3.324 3.324 3.777 -0.453 RESID 72 (I): CA 64.205 64.205 63.946 0.259 RESID 72 (I): CB 38.012 38.012 37.529 0.483 RESID 72 (I): H 6.754 6.754 7.285 -0.531 RESID 73 (F): N 115.942 115.942 117.844 -1.902 RESID 73 (F): HA 4.248 4.248 4.713 -0.465 RESID 73 (F): CA 56.514 56.514 56.159 0.355 RESID 73 (F): CB 38.479 38.479 37.651 0.828 RESID 73 (F): H 7.388 7.388 7.974 -0.586 RESID 74 (S): N 114.787 114.787 118.372 -3.585 RESID 74 (S): HA 4.358 4.358 4.664 -0.306 RESID 74 (S): CA 58.265 58.265 57.276 0.988 RESID 74 (S): CB 63.783 63.783 62.105 1.677 RESID 74 (S): H 7.203 7.203 7.844 -0.641 N HA C CA CB H RESID 5 (D): -3.746 -0.283 ----- 1.032 -1.814 -0.067 RESID 6 (A): -0.459 0.002 ----- -3.038 -0.681 -0.252 RESID 7 (P): ----- -0.196 ----- 0.829 0.068 ----- RESID 8 (S): 2.423 -0.017 ----- 0.103 0.677 0.124 RESID 9 (G): 0.363 ----- ----- 0.880 ----- 0.722 RESID 10 (E): -4.021 0.116 ----- 1.185 0.715 -0.150 RESID 11 (P): ----- 0.178 ----- 0.663 3.316 ----- RESID 12 (D): -0.412 0.367 ----- 0.594 1.113 1.038 RESID 13 (V): 0.835 0.335 ----- 0.020 0.620 0.151 RESID 14 (T): -2.886 0.039 ----- -0.626 1.942 -0.505 RESID 15 (I): -2.176 0.843 ----- -0.672 2.398 -0.042 RESID 16 (R): -3.170 -0.052 ----- 1.124 1.087 0.168 RESID 17 (Q): 1.964 0.057 ----- -0.116 -1.690 0.037 RESID 18 (E): -0.006 -0.132 ----- -0.115 1.046 -0.426 RESID 19 (G): -1.714 ----- ----- 0.869 ----- -0.042 RESID 20 (D): -1.503 -0.261 ----- 0.053 -0.393 0.135 RESID 21 (K): -3.071 -0.450 ----- 1.321 1.896 -0.056 RESID 22 (T): -4.543 -0.021 ----- -0.153 1.769 -0.585 RESID 23 (I): -3.348 0.635 ----- -1.700 3.441 0.636 RESID 24 (Q): -4.474 0.196 ----- -0.601 0.505 -0.200 RESID 25 (E): -2.480 -0.121 ----- 0.076 2.058 -0.119 RESID 26 (Y): -2.574 0.037 ----- -0.406 0.239 -0.231 RESID 27 (R): -4.531 0.273 ----- -0.873 2.696 -0.669 RESID 28 (V): -6.403 0.229 ----- -2.824 1.803 0.296 RESID 29 (N): 12.471 -0.480 ----- 0.418 -0.309 1.750 RESID 30 (G): -5.735 ----- ----- 0.338 ----- 0.095 RESID 31 (F): 1.376 -0.231 ----- 1.215 -0.382 0.476 RESID 32 (L): 0.062 0.066 ----- 1.283 1.273 -0.180 RESID 33 (Y): 4.204 -0.049 ----- -0.072 -1.005 -0.053 RESID 34 (A): -0.614 0.140 ----- 0.702 0.549 0.202 RESID 35 (I): -2.896 0.178 ----- -0.180 1.559 0.214 RESID 36 (K): -0.575 -0.425 ----- 0.844 1.746 0.590 RESID 37 (V): 0.146 0.148 ----- 0.055 0.605 0.546 RESID 38 (V): -1.711 -0.029 ----- 1.036 1.388 0.036 RESID 39 (P): ----- -0.363 ----- 0.183 0.622 ----- RESID 40 (K): -1.584 -0.050 ----- 0.504 0.454 -0.308 RESID 41 (H): -3.336 0.142 ----- -0.443 1.373 0.035 RESID 42 (G): -1.682 ----- ----- -0.331 ----- -0.483 RESID 43 (K): 1.361 0.506 ----- -1.901 2.611 0.197 RESID 44 (P): ----- 0.037 ----- -0.667 1.713 ----- RESID 45 (Y): -5.210 0.166 ----- 0.968 -0.177 0.024 RESID 46 (F): -4.350 0.560 ----- -0.193 2.453 -0.162 RESID 47 (L): -2.074 0.335 ----- 0.030 0.769 0.448 RESID 48 (V): -1.987 -0.087 ----- 0.793 2.352 0.368 RESID 49 (R): 0.762 -0.795 ----- 1.404 1.455 -0.189 RESID 50 (A): 0.632 0.062 ----- 0.221 0.364 0.148 RESID 51 (D): -6.384 0.027 ----- -1.328 0.798 0.237 RESID 52 (G): -6.383 ----- ----- 0.522 ----- -0.112 RESID 53 (S): -0.713 0.331 ----- 1.091 1.851 0.563 RESID 54 (D): -1.123 -0.019 ----- 0.599 0.115 0.005 RESID 55 (G): 2.006 ----- ----- 2.291 ----- -0.586 RESID 56 (N): -3.071 0.245 ----- 0.556 2.060 0.230 RESID 57 (F): -5.219 -0.123 ----- -0.044 1.157 1.242 RESID 58 (I): -4.228 -0.000 ----- 1.872 4.711 -0.138 RESID 59 (R): -2.868 0.504 ----- -1.085 1.722 0.417 RESID 60 (S): -4.901 -0.420 ----- 1.479 -0.543 0.493 RESID 61 (D): -2.657 0.127 ----- -1.628 -1.452 0.189 RESID 62 (Q): 1.618 0.016 ----- 0.657 0.514 -0.355 RESID 63 (P): ----- 0.182 ----- ----- 0.350 ----- RESID 64 (D): 0.193 -0.021 ----- 0.791 0.209 -0.045 RESID 65 (K): -0.322 -0.037 ----- -0.005 0.271 0.073 RESID 66 (L): 0.439 0.292 ----- -0.149 1.412 -0.159 RESID 67 (I): -0.534 0.025 ----- 0.299 2.489 0.646 RESID 68 (P): ----- 0.308 ----- ----- 0.673 ----- RESID 69 (Q): 0.300 -0.390 ----- 0.155 -0.041 -0.086 RESID 70 (W): -4.345 -0.128 ----- -0.229 -0.313 -0.950 RESID 71 (E): 0.622 -0.037 ----- -1.463 0.980 0.312 RESID 72 (I): -0.057 -0.453 ----- 0.259 0.483 -0.531 RESID 73 (F): -1.902 -0.465 ----- 0.355 0.828 -0.586 RESID 74 (S): -3.585 -0.306 ----- 0.988 1.677 -0.641 DATA CS_STAT_INFO N RMS: 3.352 ppm Count: 64 Average Difference: 1.559 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 65 Average Difference: -0.015 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 69 Average Difference: -0.170 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 1.549 ppm Count: 65 Average Difference: -0.975 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 64 Average Difference: -0.062 +/- 0.465 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.665 -0.375 RESID 2 (A): CA 53.589 53.589 52.363 1.226 RESID 2 (A): CB 19.556 19.556 20.515 -0.959 RESID 5 (D): N 116.992 116.992 124.685 -7.693 RESID 5 (D): HA 4.622 4.622 4.744 -0.122 RESID 5 (D): CA 54.508 54.508 53.359 1.149 RESID 5 (D): CB 41.375 41.375 42.226 -0.851 RESID 5 (D): H 8.372 8.372 8.135 0.237 RESID 6 (A): N 124.275 124.275 123.277 0.998 RESID 6 (A): HA 4.582 4.582 4.663 -0.081 RESID 6 (A): CA 48.068 48.068 50.249 -2.181 RESID 6 (A): CB 18.765 18.765 19.024 -0.259 RESID 6 (A): H 7.984 7.984 8.214 -0.230 RESID 7 (P): HA 4.486 4.486 4.644 -0.158 RESID 7 (P): CA 63.406 63.406 62.317 1.089 RESID 7 (P): CB 32.491 32.491 32.466 0.025 RESID 8 (S): N 115.947 115.947 120.016 -4.069 RESID 8 (S): HA 4.483 4.483 4.329 0.154 RESID 8 (S): CA 58.635 58.635 59.238 -0.603 RESID 8 (S): CB 64.447 64.447 63.289 1.158 RESID 8 (S): H 8.424 8.424 8.538 -0.114 RESID 9 (G): N 109.902 109.902 113.532 -3.630 RESID 9 (G): CA 45.804 45.804 44.874 0.930 RESID 9 (G): H 8.352 8.352 8.542 -0.190 RESID 10 (E): N 119.364 119.364 120.725 -1.361 RESID 10 (E): HA 4.808 4.808 4.623 0.185 RESID 10 (E): CA 53.481 53.481 52.521 0.960 RESID 10 (E): CB 30.956 30.956 29.879 1.077 RESID 10 (E): H 8.071 8.071 8.553 -0.482 RESID 11 (P): HA 5.012 5.012 4.910 0.102 RESID 11 (P): CA 63.350 63.350 62.413 0.937 RESID 11 (P): CB 34.176 34.176 31.898 2.278 RESID 12 (D): N 122.007 122.007 126.141 -4.134 RESID 12 (D): HA 5.030 5.030 4.762 0.268 RESID 12 (D): CA 53.249 53.249 53.454 -0.205 RESID 12 (D): CB 45.006 45.006 42.371 2.635 RESID 12 (D): H 9.396 9.396 8.283 1.113 RESID 13 (V): N 120.517 120.517 126.223 -5.706 RESID 13 (V): HA 5.090 5.090 3.950 1.140 RESID 13 (V): CA 59.653 59.653 61.076 -1.423 RESID 13 (V): CB 35.347 35.347 32.039 3.308 RESID 13 (V): H 8.402 8.402 8.558 -0.156 RESID 14 (T): N 122.388 122.388 125.925 -3.537 RESID 14 (T): HA 4.465 4.465 4.341 0.124 RESID 14 (T): CA 61.591 61.591 62.314 -0.723 RESID 14 (T): CB 71.537 71.537 68.187 3.350 RESID 14 (T): H 8.397 8.397 8.840 -0.443 RESID 15 (I): N 125.929 125.929 129.282 -3.353 RESID 15 (I): HA 4.882 4.882 4.176 0.706 RESID 15 (I): CA 60.655 60.655 61.331 -0.676 RESID 15 (I): CB 40.004 40.004 37.369 2.635 RESID 15 (I): H 8.628 8.628 8.448 0.180 RESID 16 (R): N 125.332 125.332 128.857 -3.525 RESID 16 (R): HA 4.662 4.662 4.788 -0.126 RESID 16 (R): CA 54.731 54.731 53.821 0.910 RESID 16 (R): CB 33.731 33.731 32.948 0.783 RESID 16 (R): H 9.057 9.057 8.887 0.170 RESID 17 (Q): N 121.044 121.044 118.701 2.343 RESID 17 (Q): HA 4.803 4.803 4.656 0.147 RESID 17 (Q): CA 55.241 55.241 55.386 -0.145 RESID 17 (Q): CB 30.461 30.461 31.132 -0.671 RESID 17 (Q): H 8.508 8.508 8.590 -0.082 RESID 18 (E): N 125.409 125.409 125.947 -0.538 RESID 18 (E): HA 4.529 4.529 4.520 0.009 RESID 18 (E): CA 55.018 55.018 54.253 0.765 RESID 18 (E): CB 31.654 31.654 28.378 3.276 RESID 18 (E): H 8.394 8.394 8.550 -0.156 RESID 19 (G): N 114.286 114.286 114.254 0.032 RESID 19 (G): CA 47.887 47.887 46.282 1.605 RESID 19 (G): H 8.804 8.804 8.112 0.692 RESID 20 (D): N 124.137 124.137 124.754 -0.617 RESID 20 (D): HA 4.536 4.536 4.859 -0.323 RESID 20 (D): CA 54.019 54.019 54.174 -0.155 RESID 20 (D): CB 41.053 41.053 40.898 0.155 RESID 20 (D): H 8.519 8.519 8.231 0.288 RESID 21 (K): N 116.711 116.711 117.418 -0.707 RESID 21 (K): HA 4.648 4.648 4.802 -0.154 RESID 21 (K): CA 55.468 55.468 55.157 0.311 RESID 21 (K): CB 34.941 34.941 35.280 -0.339 RESID 21 (K): H 7.696 7.696 7.530 0.166 RESID 22 (T): N 118.655 118.655 122.470 -3.815 RESID 22 (T): HA 4.541 4.541 4.577 -0.036 RESID 22 (T): CA 62.936 62.936 63.333 -0.397 RESID 22 (T): CB 70.275 70.275 68.525 1.750 RESID 22 (T): H 7.994 7.994 8.316 -0.322 RESID 23 (I): N 126.114 126.114 129.405 -3.291 RESID 23 (I): HA 4.699 4.699 4.100 0.599 RESID 23 (I): CA 59.119 59.119 60.681 -1.562 RESID 23 (I): CB 40.729 40.729 37.734 2.995 RESID 23 (I): H 8.957 8.957 8.547 0.410 RESID 24 (Q): N 123.560 123.560 128.179 -4.619 RESID 24 (Q): HA 5.121 5.121 4.828 0.293 RESID 24 (Q): CA 53.653 53.653 54.189 -0.536 RESID 24 (Q): CB 30.573 30.573 29.438 1.135 RESID 24 (Q): H 8.932 8.932 9.069 -0.137 RESID 25 (E): N 122.651 122.651 125.219 -2.568 RESID 25 (E): HA 4.462 4.462 4.565 -0.103 RESID 25 (E): CA 55.548 55.548 55.363 0.185 RESID 25 (E): CB 32.644 32.644 30.379 2.265 RESID 25 (E): H 8.987 8.987 9.011 -0.024 RESID 26 (Y): N 124.044 124.044 127.374 -3.330 RESID 26 (Y): HA 4.756 4.756 4.253 0.503 RESID 26 (Y): CA 58.317 58.317 59.116 -0.799 RESID 26 (Y): CB 38.543 38.543 37.227 1.315 RESID 26 (Y): H 8.930 8.930 9.299 -0.369 RESID 27 (R): N 119.739 119.739 124.354 -4.615 RESID 27 (R): HA 5.657 5.657 5.171 0.486 RESID 27 (R): CA 53.860 53.860 54.631 -0.771 RESID 27 (R): CB 36.310 36.310 33.841 2.469 RESID 27 (R): H 8.496 8.496 7.981 0.515 RESID 28 (V): N 115.698 115.698 121.540 -5.842 RESID 28 (V): HA 4.526 4.526 4.479 0.047 RESID 28 (V): CA 60.002 60.002 62.593 -2.591 RESID 28 (V): CB 34.889 34.889 33.506 1.383 RESID 28 (V): H 8.716 8.716 8.403 0.313 RESID 29 (N): N 128.827 128.827 117.431 11.396 RESID 29 (N): HA 4.309 4.309 4.937 -0.628 RESID 29 (N): CA 54.385 54.385 53.146 1.239 RESID 29 (N): CB 38.270 38.270 38.627 -0.357 RESID 29 (N): H 9.605 9.605 8.314 1.291 RESID 30 (G): N 103.111 103.111 108.568 -5.457 RESID 30 (G): CA 45.901 45.901 45.404 0.497 RESID 30 (G): H 8.784 8.784 8.543 0.241 RESID 31 (F): N 123.693 123.693 122.043 1.650 RESID 31 (F): HA 4.529 4.529 4.781 -0.252 RESID 31 (F): CA 57.924 57.924 56.894 1.030 RESID 31 (F): CB 40.207 40.207 40.492 -0.285 RESID 31 (F): H 8.191 8.191 7.791 0.400 RESID 32 (L): N 130.348 130.348 129.151 1.197 RESID 32 (L): HA 4.427 4.427 4.515 -0.088 RESID 32 (L): CA 55.517 55.517 54.162 1.355 RESID 32 (L): CB 42.468 42.468 42.207 0.261 RESID 32 (L): H 8.171 8.171 8.215 -0.044 RESID 33 (Y): N 124.923 124.923 122.188 2.735 RESID 33 (Y): HA 4.557 4.557 4.869 -0.312 RESID 33 (Y): CA 56.404 56.404 55.802 0.602 RESID 33 (Y): CB 39.131 39.131 39.592 -0.461 RESID 33 (Y): H 8.415 8.415 8.758 -0.343 RESID 34 (A): N 120.211 120.211 120.793 -0.582 RESID 34 (A): HA 5.528 5.528 5.242 0.286 RESID 34 (A): CA 52.196 52.196 52.189 0.007 RESID 34 (A): CB 22.633 22.633 21.747 0.886 RESID 34 (A): H 7.399 7.399 7.249 0.150 RESID 35 (I): N 118.197 118.197 122.089 -3.892 RESID 35 (I): HA 5.157 5.157 4.978 0.179 RESID 35 (I): CA 60.000 60.000 60.205 -0.205 RESID 35 (I): CB 43.639 43.639 41.538 2.101 RESID 35 (I): H 9.224 9.224 9.124 0.100 RESID 36 (K): N 127.872 127.872 128.800 -0.928 RESID 36 (K): HA 4.204 4.204 4.787 -0.583 RESID 36 (K): CA 55.245 55.245 54.415 0.830 RESID 36 (K): CB 36.092 36.092 34.158 1.933 RESID 36 (K): H 9.708 9.708 9.188 0.520 RESID 37 (V): N 128.005 128.005 127.638 0.367 RESID 37 (V): HA 4.043 4.043 4.265 -0.222 RESID 37 (V): CA 61.840 61.840 61.050 0.790 RESID 37 (V): CB 32.523 32.523 32.753 -0.230 RESID 37 (V): H 8.551 8.551 8.062 0.489 RESID 38 (V): N 125.034 125.034 125.899 -0.865 RESID 38 (V): HA 4.277 4.277 4.367 -0.090 RESID 38 (V): CA 59.287 59.287 58.282 1.005 RESID 38 (V): CB 32.568 32.568 31.006 1.562 RESID 38 (V): H 8.668 8.668 8.897 -0.229 RESID 39 (P): HA 4.565 4.565 4.895 -0.330 RESID 39 (P): CA 62.202 62.202 62.062 0.140 RESID 39 (P): CB 32.887 32.887 32.562 0.325 RESID 40 (K): N 121.622 121.622 121.134 0.488 RESID 40 (K): HA 3.877 3.877 3.959 -0.082 RESID 40 (K): CA 58.950 58.950 58.045 0.905 RESID 40 (K): CB 32.988 32.988 32.471 0.517 RESID 40 (K): H 8.275 8.275 8.765 -0.490 RESID 41 (H): N 114.012 114.012 117.656 -3.644 RESID 41 (H): HA 4.795 4.795 4.665 0.130 RESID 41 (H): CA 54.904 54.904 55.839 -0.935 RESID 41 (H): CB 30.835 30.835 28.732 2.103 RESID 41 (H): H 8.040 8.040 7.993 0.047 RESID 42 (G): N 109.068 109.068 109.828 -0.760 RESID 42 (G): CA 44.482 44.482 44.998 -0.516 RESID 42 (G): H 7.966 7.966 8.387 -0.421 RESID 43 (K): N 120.287 120.287 118.607 1.680 RESID 43 (K): HA 4.680 4.680 4.006 0.674 RESID 43 (K): CA 54.392 54.392 56.351 -1.959 RESID 43 (K): CB 33.511 33.511 31.222 2.289 RESID 43 (K): H 8.209 8.209 7.692 0.517 RESID 44 (P): HA 5.013 5.013 5.088 -0.075 RESID 44 (P): CA 62.744 62.744 63.373 -0.629 RESID 44 (P): CB 33.747 33.747 32.271 1.476 RESID 45 (Y): N 115.140 115.140 118.562 -3.422 RESID 45 (Y): HA 4.897 4.897 4.757 0.140 RESID 45 (Y): CA 56.387 56.387 56.013 0.374 RESID 45 (Y): CB 40.574 40.574 40.761 -0.187 RESID 45 (Y): H 8.176 8.176 8.421 -0.245 RESID 46 (F): N 115.001 115.001 119.596 -4.595 RESID 46 (F): HA 5.662 5.662 5.109 0.553 RESID 46 (F): CA 56.395 56.395 56.920 -0.525 RESID 46 (F): CB 43.736 43.736 41.577 2.159 RESID 46 (F): H 8.607 8.607 8.992 -0.385 RESID 47 (L): N 121.747 121.747 126.206 -4.459 RESID 47 (L): HA 5.339 5.339 5.165 0.174 RESID 47 (L): CA 54.116 54.116 53.985 0.131 RESID 47 (L): CB 44.357 44.357 44.181 0.176 RESID 47 (L): H 9.631 9.631 9.327 0.304 RESID 48 (V): N 122.850 122.850 127.429 -4.579 RESID 48 (V): HA 4.476 4.476 4.418 0.058 RESID 48 (V): CA 61.559 61.559 61.986 -0.427 RESID 48 (V): CB 35.232 35.232 33.395 1.837 RESID 48 (V): H 9.334 9.334 9.424 -0.090 RESID 49 (R): N 129.488 129.488 126.878 2.610 RESID 49 (R): HA 3.045 3.045 3.858 -0.813 RESID 49 (R): CA 56.623 56.623 54.907 1.716 RESID 49 (R): CB 31.326 31.326 30.279 1.047 RESID 49 (R): H 8.451 8.451 8.476 -0.025 RESID 50 (A): N 131.016 131.016 129.853 1.163 RESID 50 (A): HA 4.418 4.418 4.331 0.087 RESID 50 (A): CA 51.502 51.502 51.229 0.273 RESID 50 (A): CB 20.364 20.364 19.922 0.442 RESID 50 (A): H 8.524 8.524 8.014 0.510 RESID 51 (D): N 112.516 112.516 118.447 -5.931 RESID 51 (D): HA 4.413 4.413 4.384 0.029 RESID 51 (D): CA 54.301 54.301 54.953 -0.652 RESID 51 (D): CB 41.710 41.710 41.580 0.131 RESID 51 (D): H 8.597 8.597 8.376 0.221 RESID 52 (G): N 106.147 106.147 111.649 -5.502 RESID 52 (G): CA 45.499 45.499 45.745 -0.246 RESID 52 (G): H 8.378 8.378 8.686 -0.308 RESID 53 (S): N 115.000 115.000 114.848 0.152 RESID 53 (S): HA 4.439 4.439 4.028 0.411 RESID 53 (S): CA 60.282 60.282 58.782 1.500 RESID 53 (S): CB 64.175 64.175 61.531 2.644 RESID 53 (S): H 8.677 8.677 7.832 0.845 RESID 54 (D): N 119.220 119.220 121.474 -2.254 RESID 54 (D): HA 4.595 4.595 4.527 0.068 RESID 54 (D): CA 55.689 55.689 55.915 -0.226 RESID 54 (D): CB 41.326 41.326 41.423 -0.097 RESID 54 (D): H 8.364 8.364 8.344 0.020 RESID 55 (G): N 107.460 107.460 105.816 1.644 RESID 55 (G): CA 47.210 47.210 44.917 2.293 RESID 55 (G): H 7.801 7.801 8.480 -0.679 RESID 56 (N): N 116.076 116.076 115.580 0.496 RESID 56 (N): HA 4.997 4.997 5.257 -0.260 RESID 56 (N): CA 53.235 53.235 51.392 1.843 RESID 56 (N): CB 41.540 41.540 40.960 0.580 RESID 56 (N): H 7.919 7.919 7.519 0.400 RESID 57 (F): N 118.405 118.405 117.126 1.279 RESID 57 (F): HA 5.043 5.043 5.056 -0.013 RESID 57 (F): CA 56.786 56.786 57.002 -0.216 RESID 57 (F): CB 44.374 44.374 44.258 0.117 RESID 57 (F): H 9.203 9.203 7.969 1.234 RESID 58 (I): N 118.503 118.503 121.480 -2.977 RESID 58 (I): HA 4.507 4.507 4.599 -0.092 RESID 58 (I): CA 60.493 60.493 58.744 1.749 RESID 58 (I): CB 42.447 42.447 38.581 3.865 RESID 58 (I): H 9.222 9.222 9.317 -0.095 RESID 59 (R): N 126.283 126.283 129.453 -3.170 RESID 59 (R): HA 5.111 5.111 4.940 0.171 RESID 59 (R): CA 55.839 55.839 55.785 0.054 RESID 59 (R): CB 32.157 32.157 31.852 0.305 RESID 59 (R): H 9.298 9.298 8.971 0.327 RESID 60 (S): N 119.913 119.913 123.712 -3.799 RESID 60 (S): HA 3.887 3.887 4.193 -0.306 RESID 60 (S): CA 62.373 62.373 61.737 0.636 RESID 60 (S): CB 62.777 62.777 62.938 -0.161 RESID 60 (S): H 9.698 9.698 9.415 0.283 RESID 61 (D): N 117.504 117.504 121.463 -3.959 RESID 61 (D): HA 4.764 4.764 4.466 0.298 RESID 61 (D): CA 53.789 53.789 56.080 -2.291 RESID 61 (D): CB 40.082 40.082 41.391 -1.309 RESID 61 (D): H 8.769 8.769 8.520 0.249 RESID 62 (Q): N 118.595 118.595 116.623 1.972 RESID 62 (Q): HA 4.779 4.779 4.803 -0.024 RESID 62 (Q): CA 54.066 54.066 53.290 0.776 RESID 62 (Q): CB 30.309 30.309 29.476 0.833 RESID 62 (Q): H 7.467 7.467 7.717 -0.250 RESID 63 (P): HA 4.662 4.662 4.510 0.152 RESID 63 (P): CB 32.293 32.293 32.080 0.213 RESID 64 (D): N 116.697 116.697 117.966 -1.269 RESID 64 (D): HA 4.662 4.662 4.677 -0.015 RESID 64 (D): CA 54.449 54.449 54.883 -0.434 RESID 64 (D): CB 41.201 41.201 40.421 0.780 RESID 64 (D): H 8.389 8.389 8.495 -0.106 RESID 65 (K): N 119.781 119.781 119.458 0.323 RESID 65 (K): HA 4.547 4.547 4.476 0.071 RESID 65 (K): CA 55.469 55.469 55.201 0.268 RESID 65 (K): CB 34.796 34.796 34.877 -0.081 RESID 65 (K): H 7.592 7.592 7.460 0.132 RESID 66 (L): N 125.131 125.131 124.890 0.241 RESID 66 (L): HA 4.708 4.708 4.341 0.367 RESID 66 (L): CA 54.496 54.496 54.581 -0.085 RESID 66 (L): CB 44.010 44.010 42.318 1.692 RESID 66 (L): H 8.300 8.300 8.439 -0.139 RESID 67 (I): N 124.524 124.524 126.353 -1.829 RESID 67 (I): HA 4.447 4.447 4.131 0.316 RESID 67 (I): CA 57.824 57.824 58.364 -0.540 RESID 67 (I): CB 40.744 40.744 37.004 3.740 RESID 67 (I): H 9.427 9.427 8.818 0.609 RESID 68 (P): HA 4.649 4.649 4.368 0.281 RESID 68 (P): CB 32.644 32.644 32.169 0.475 RESID 69 (Q): N 119.126 119.126 118.604 0.522 RESID 69 (Q): HA 3.730 3.730 4.009 -0.279 RESID 69 (Q): CA 59.447 59.447 59.344 0.103 RESID 69 (Q): CB 28.819 28.819 28.636 0.183 RESID 69 (Q): H 8.386 8.386 8.455 -0.069 RESID 70 (W): N 112.076 112.076 115.080 -3.004 RESID 70 (W): HA 4.525 4.525 4.569 -0.044 RESID 70 (W): CA 58.197 58.197 57.874 0.323 RESID 70 (W): CB 28.016 28.016 28.541 -0.525 RESID 70 (W): H 6.972 6.972 7.795 -0.823 RESID 71 (E): N 119.388 119.388 119.070 0.318 RESID 71 (E): HA 4.249 4.249 4.227 0.022 RESID 71 (E): CA 56.654 56.654 57.550 -0.896 RESID 71 (E): CB 30.938 30.938 30.201 0.737 RESID 71 (E): H 7.386 7.386 7.100 0.286 RESID 72 (I): N 115.759 115.759 118.651 -2.892 RESID 72 (I): HA 3.324 3.324 3.472 -0.148 RESID 72 (I): CA 64.205 64.205 63.977 0.228 RESID 72 (I): CB 38.012 38.012 37.712 0.300 RESID 72 (I): H 6.754 6.754 7.636 -0.882 RESID 73 (F): N 115.942 115.942 116.681 -0.739 RESID 73 (F): HA 4.248 4.248 4.201 0.047 RESID 73 (F): CA 56.514 56.514 55.822 0.692 RESID 73 (F): CB 38.479 38.479 37.913 0.566 RESID 73 (F): H 7.388 7.388 7.341 0.047 RESID 74 (S): N 114.787 114.787 115.755 -0.968 RESID 74 (S): HA 4.358 4.358 4.386 -0.028 RESID 74 (S): CA 58.265 58.265 60.209 -1.944 RESID 74 (S): CB 63.783 63.783 63.781 0.002 RESID 74 (S): H 7.203 7.203 7.257 -0.054 N HA C CA CB H RESID 5 (D): -7.693 -0.122 ----- 1.149 -0.851 0.237 RESID 6 (A): 0.998 -0.081 ----- -2.181 -0.259 -0.230 RESID 7 (P): ----- -0.158 ----- 1.089 0.025 ----- RESID 8 (S): -4.069 0.154 ----- -0.603 1.158 -0.114 RESID 9 (G): -3.630 ----- ----- 0.930 ----- -0.190 RESID 10 (E): -1.361 0.185 ----- 0.960 1.077 -0.482 RESID 11 (P): ----- 0.102 ----- 0.937 2.278 ----- RESID 12 (D): -4.134 0.268 ----- -0.205 2.635 1.113 RESID 13 (V): -5.706 1.140 ----- -1.423 3.308 -0.156 RESID 14 (T): -3.537 0.124 ----- -0.723 3.350 -0.443 RESID 15 (I): -3.353 0.706 ----- -0.676 2.635 0.180 RESID 16 (R): -3.525 -0.126 ----- 0.910 0.783 0.170 RESID 17 (Q): 2.343 0.147 ----- -0.145 -0.671 -0.082 RESID 18 (E): -0.538 0.009 ----- 0.765 3.276 -0.156 RESID 19 (G): 0.032 ----- ----- 1.605 ----- 0.692 RESID 20 (D): -0.617 -0.323 ----- -0.155 0.155 0.288 RESID 21 (K): -0.707 -0.154 ----- 0.311 -0.339 0.166 RESID 22 (T): -3.815 -0.036 ----- -0.397 1.750 -0.322 RESID 23 (I): -3.291 0.599 ----- -1.562 2.995 0.410 RESID 24 (Q): -4.619 0.293 ----- -0.536 1.135 -0.137 RESID 25 (E): -2.568 -0.103 ----- 0.185 2.265 -0.024 RESID 26 (Y): -3.330 0.503 ----- -0.799 1.315 -0.369 RESID 27 (R): -4.615 0.486 ----- -0.771 2.469 0.515 RESID 28 (V): -5.842 0.047 ----- -2.591 1.383 0.313 RESID 29 (N): 11.396 -0.628 ----- 1.239 -0.357 1.291 RESID 30 (G): -5.457 ----- ----- 0.497 ----- 0.241 RESID 31 (F): 1.650 -0.252 ----- 1.030 -0.285 0.400 RESID 32 (L): 1.197 -0.088 ----- 1.355 0.261 -0.044 RESID 33 (Y): 2.735 -0.312 ----- 0.602 -0.461 -0.343 RESID 34 (A): -0.582 0.286 ----- 0.007 0.886 0.150 RESID 35 (I): -3.892 0.179 ----- -0.205 2.101 0.100 RESID 36 (K): -0.928 -0.583 ----- 0.830 1.933 0.520 RESID 37 (V): 0.367 -0.222 ----- 0.790 -0.230 0.489 RESID 38 (V): -0.865 -0.090 ----- 1.005 1.562 -0.229 RESID 39 (P): ----- -0.330 ----- 0.140 0.325 ----- RESID 40 (K): 0.488 -0.082 ----- 0.905 0.517 -0.490 RESID 41 (H): -3.644 0.130 ----- -0.935 2.103 0.047 RESID 42 (G): -0.760 ----- ----- -0.516 ----- -0.421 RESID 43 (K): 1.680 0.674 ----- -1.959 2.289 0.517 RESID 44 (P): ----- -0.075 ----- -0.629 1.476 ----- RESID 45 (Y): -3.422 0.140 ----- 0.374 -0.187 -0.245 RESID 46 (F): -4.595 0.553 ----- -0.525 2.159 -0.385 RESID 47 (L): -4.459 0.174 ----- 0.131 0.176 0.304 RESID 48 (V): -4.579 0.058 ----- -0.427 1.837 -0.090 RESID 49 (R): 2.610 -0.813 ----- 1.716 1.047 -0.025 RESID 50 (A): 1.163 0.087 ----- 0.273 0.442 0.510 RESID 51 (D): -5.931 0.029 ----- -0.652 0.131 0.221 RESID 52 (G): -5.502 ----- ----- -0.246 ----- -0.308 RESID 53 (S): 0.152 0.411 ----- 1.500 2.644 0.845 RESID 54 (D): -2.254 0.068 ----- -0.226 -0.097 0.020 RESID 55 (G): 1.644 ----- ----- 2.293 ----- -0.679 RESID 56 (N): 0.496 -0.260 ----- 1.843 0.580 0.400 RESID 57 (F): 1.279 -0.013 ----- -0.216 0.117 1.234 RESID 58 (I): -2.977 -0.092 ----- 1.749 3.865 -0.095 RESID 59 (R): -3.170 0.171 ----- 0.054 0.305 0.327 RESID 60 (S): -3.799 -0.306 ----- 0.636 -0.161 0.283 RESID 61 (D): -3.959 0.298 ----- -2.291 -1.309 0.249 RESID 62 (Q): 1.972 -0.024 ----- 0.776 0.833 -0.250 RESID 63 (P): ----- 0.152 ----- ----- 0.213 ----- RESID 64 (D): -1.269 -0.015 ----- -0.434 0.780 -0.106 RESID 65 (K): 0.323 0.071 ----- 0.268 -0.081 0.132 RESID 66 (L): 0.241 0.367 ----- -0.085 1.692 -0.139 RESID 67 (I): -1.829 0.316 ----- -0.540 3.740 0.609 RESID 68 (P): ----- 0.281 ----- ----- 0.475 ----- RESID 69 (Q): 0.522 -0.279 ----- 0.103 0.183 -0.069 RESID 70 (W): -3.004 -0.044 ----- 0.323 -0.525 -0.823 RESID 71 (E): 0.318 0.022 ----- -0.896 0.737 0.286 RESID 72 (I): -2.892 -0.148 ----- 0.228 0.300 -0.882 RESID 73 (F): -0.739 0.047 ----- 0.692 0.566 0.047 RESID 74 (S): -0.968 -0.028 ----- -1.944 0.002 -0.054 DATA CS_STAT_INFO N RMS: 3.409 ppm Count: 64 Average Difference: 1.638 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 65 Average Difference: -0.048 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 69 Average Difference: -0.086 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.583 ppm Count: 65 Average Difference: -0.977 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 64 Average Difference: -0.077 +/- 0.438 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.290 4.290 4.505 -0.215 RESID 2 (A): CA 53.589 53.589 51.767 1.822 RESID 2 (A): CB 19.556 19.556 19.196 0.360 RESID 5 (D): N 116.992 116.992 118.060 -1.068 RESID 5 (D): HA 4.622 4.622 4.721 -0.099 RESID 5 (D): CA 54.508 54.508 54.217 0.291 RESID 5 (D): CB 41.375 41.375 42.719 -1.344 RESID 5 (D): H 8.372 8.372 8.503 -0.131 RESID 6 (A): N 124.275 124.275 123.048 1.227 RESID 6 (A): HA 4.582 4.582 4.612 -0.030 RESID 6 (A): CA 48.068 48.068 52.017 -3.949 RESID 6 (A): CB 18.765 18.765 19.698 -0.933 RESID 6 (A): H 7.984 7.984 8.480 -0.496 RESID 7 (P): HA 4.486 4.486 4.680 -0.194 RESID 7 (P): CA 63.406 63.406 62.804 0.601 RESID 7 (P): CB 32.491 32.491 31.161 1.330 RESID 8 (S): N 115.947 115.947 120.393 -4.446 RESID 8 (S): HA 4.483 4.483 4.459 0.024 RESID 8 (S): CA 58.635 58.635 58.416 0.219 RESID 8 (S): CB 64.447 64.447 62.831 1.616 RESID 8 (S): H 8.424 8.424 8.451 -0.027 RESID 9 (G): N 109.902 109.902 113.295 -3.393 RESID 9 (G): CA 45.804 45.804 45.247 0.557 RESID 9 (G): H 8.352 8.352 7.913 0.439 RESID 10 (E): N 119.364 119.364 122.685 -3.321 RESID 10 (E): HA 4.808 4.808 4.656 0.152 RESID 10 (E): CA 53.481 53.481 52.552 0.929 RESID 10 (E): CB 30.956 30.956 30.707 0.249 RESID 10 (E): H 8.071 8.071 8.328 -0.257 RESID 11 (P): HA 5.012 5.012 5.263 -0.251 RESID 11 (P): CA 63.350 63.350 62.313 1.037 RESID 11 (P): CB 34.176 34.176 31.639 2.537 RESID 12 (D): N 122.007 122.007 125.205 -3.198 RESID 12 (D): HA 5.030 5.030 4.797 0.233 RESID 12 (D): CA 53.249 53.249 52.946 0.303 RESID 12 (D): CB 45.006 45.006 44.078 0.928 RESID 12 (D): H 9.396 9.396 8.775 0.621 RESID 13 (V): N 120.517 120.517 122.601 -2.084 RESID 13 (V): HA 5.090 5.090 4.928 0.162 RESID 13 (V): CA 59.653 59.653 59.803 -0.150 RESID 13 (V): CB 35.347 35.347 34.768 0.579 RESID 13 (V): H 8.402 8.402 8.300 0.102 RESID 14 (T): N 122.388 122.388 125.561 -3.173 RESID 14 (T): HA 4.465 4.465 4.376 0.089 RESID 14 (T): CA 61.591 61.591 62.369 -0.778 RESID 14 (T): CB 71.537 71.537 69.070 2.467 RESID 14 (T): H 8.397 8.397 8.583 -0.186 RESID 15 (I): N 125.929 125.929 128.393 -2.464 RESID 15 (I): HA 4.882 4.882 4.436 0.446 RESID 15 (I): CA 60.655 60.655 60.721 -0.066 RESID 15 (I): CB 40.004 40.004 38.325 1.679 RESID 15 (I): H 8.628 8.628 8.694 -0.066 RESID 16 (R): N 125.332 125.332 128.067 -2.735 RESID 16 (R): HA 4.662 4.662 4.713 -0.051 RESID 16 (R): CA 54.731 54.731 53.744 0.987 RESID 16 (R): CB 33.731 33.731 34.152 -0.421 RESID 16 (R): H 9.057 9.057 8.799 0.258 RESID 17 (Q): N 121.044 121.044 120.012 1.032 RESID 17 (Q): HA 4.803 4.803 4.462 0.341 RESID 17 (Q): CA 55.241 55.241 55.376 -0.135 RESID 17 (Q): CB 30.461 30.461 30.404 0.057 RESID 17 (Q): H 8.508 8.508 8.624 -0.116 RESID 18 (E): N 125.409 125.409 125.668 -0.259 RESID 18 (E): HA 4.529 4.529 4.564 -0.035 RESID 18 (E): CA 55.018 55.018 54.916 0.102 RESID 18 (E): CB 31.654 31.654 29.666 1.988 RESID 18 (E): H 8.394 8.394 8.455 -0.061 RESID 19 (G): N 114.286 114.286 116.590 -2.304 RESID 19 (G): CA 47.887 47.887 46.489 1.398 RESID 19 (G): H 8.804 8.804 8.626 0.178 RESID 20 (D): N 124.137 124.137 125.865 -1.728 RESID 20 (D): HA 4.536 4.536 4.770 -0.234 RESID 20 (D): CA 54.019 54.019 53.913 0.106 RESID 20 (D): CB 41.053 41.053 40.919 0.134 RESID 20 (D): H 8.519 8.519 8.494 0.025 RESID 21 (K): N 116.711 116.711 119.362 -2.651 RESID 21 (K): HA 4.648 4.648 5.109 -0.461 RESID 21 (K): CA 55.468 55.468 54.550 0.918 RESID 21 (K): CB 34.941 34.941 34.723 0.218 RESID 21 (K): H 7.696 7.696 7.564 0.132 RESID 22 (T): N 118.655 118.655 122.297 -3.642 RESID 22 (T): HA 4.541 4.541 4.632 -0.091 RESID 22 (T): CA 62.936 62.936 63.243 -0.307 RESID 22 (T): CB 70.275 70.275 68.764 1.510 RESID 22 (T): H 7.994 7.994 8.802 -0.808 RESID 23 (I): N 126.114 126.114 129.104 -2.990 RESID 23 (I): HA 4.699 4.699 4.079 0.620 RESID 23 (I): CA 59.119 59.119 60.522 -1.403 RESID 23 (I): CB 40.729 40.729 37.980 2.749 RESID 23 (I): H 8.957 8.957 8.923 0.034 RESID 24 (Q): N 123.560 123.560 127.445 -3.885 RESID 24 (Q): HA 5.121 5.121 5.078 0.043 RESID 24 (Q): CA 53.653 53.653 53.627 0.026 RESID 24 (Q): CB 30.573 30.573 30.145 0.428 RESID 24 (Q): H 8.932 8.932 8.759 0.173 RESID 25 (E): N 122.651 122.651 124.836 -2.185 RESID 25 (E): HA 4.462 4.462 4.431 0.031 RESID 25 (E): CA 55.548 55.548 55.581 -0.033 RESID 25 (E): CB 32.644 32.644 30.459 2.185 RESID 25 (E): H 8.987 8.987 8.757 0.230 RESID 26 (Y): N 124.044 124.044 126.768 -2.724 RESID 26 (Y): HA 4.756 4.756 4.670 0.086 RESID 26 (Y): CA 58.317 58.317 58.687 -0.370 RESID 26 (Y): CB 38.543 38.543 38.025 0.518 RESID 26 (Y): H 8.930 8.930 8.886 0.044 RESID 27 (R): N 119.739 119.739 123.447 -3.708 RESID 27 (R): HA 5.657 5.657 5.048 0.609 RESID 27 (R): CA 53.860 53.860 54.880 -1.020 RESID 27 (R): CB 36.310 36.310 33.281 3.029 RESID 27 (R): H 8.496 8.496 9.061 -0.565 RESID 28 (V): N 115.698 115.698 120.782 -5.084 RESID 28 (V): HA 4.526 4.526 4.511 0.015 RESID 28 (V): CA 60.002 60.002 62.187 -2.185 RESID 28 (V): CB 34.889 34.889 34.153 0.736 RESID 28 (V): H 8.716 8.716 8.482 0.234 RESID 29 (N): N 128.827 128.827 116.984 11.843 RESID 29 (N): HA 4.309 4.309 4.776 -0.467 RESID 29 (N): CA 54.385 54.385 53.779 0.606 RESID 29 (N): CB 38.270 38.270 38.678 -0.408 RESID 29 (N): H 9.605 9.605 8.064 1.541 RESID 30 (G): N 103.111 103.111 108.016 -4.905 RESID 30 (G): CA 45.901 45.901 45.669 0.232 RESID 30 (G): H 8.784 8.784 8.725 0.059 RESID 31 (F): N 123.693 123.693 123.042 0.651 RESID 31 (F): HA 4.529 4.529 4.766 -0.237 RESID 31 (F): CA 57.924 57.924 56.809 1.115 RESID 31 (F): CB 40.207 40.207 40.123 0.084 RESID 31 (F): H 8.191 8.191 7.828 0.363 RESID 32 (L): N 130.348 130.348 128.619 1.729 RESID 32 (L): HA 4.427 4.427 4.350 0.077 RESID 32 (L): CA 55.517 55.517 54.961 0.556 RESID 32 (L): CB 42.468 42.468 42.416 0.052 RESID 32 (L): H 8.171 8.171 8.545 -0.374 RESID 33 (Y): N 124.923 124.923 119.884 5.039 RESID 33 (Y): HA 4.557 4.557 4.712 -0.155 RESID 33 (Y): CA 56.404 56.404 56.614 -0.210 RESID 33 (Y): CB 39.131 39.131 40.429 -1.298 RESID 33 (Y): H 8.415 8.415 8.214 0.201 RESID 34 (A): N 120.211 120.211 121.345 -1.134 RESID 34 (A): HA 5.528 5.528 5.168 0.360 RESID 34 (A): CA 52.196 52.196 51.129 1.067 RESID 34 (A): CB 22.633 22.633 22.181 0.452 RESID 34 (A): H 7.399 7.399 7.019 0.380 RESID 35 (I): N 118.197 118.197 122.555 -4.358 RESID 35 (I): HA 5.157 5.157 4.928 0.229 RESID 35 (I): CA 60.000 60.000 60.258 -0.258 RESID 35 (I): CB 43.639 43.639 41.675 1.964 RESID 35 (I): H 9.224 9.224 8.851 0.373 RESID 36 (K): N 127.872 127.872 129.084 -1.212 RESID 36 (K): HA 4.204 4.204 4.553 -0.349 RESID 36 (K): CA 55.245 55.245 54.805 0.440 RESID 36 (K): CB 36.092 36.092 33.693 2.400 RESID 36 (K): H 9.708 9.708 8.962 0.746 RESID 37 (V): N 128.005 128.005 128.220 -0.215 RESID 37 (V): HA 4.043 4.043 4.540 -0.497 RESID 37 (V): CA 61.840 61.840 59.891 1.949 RESID 37 (V): CB 32.523 32.523 34.140 -1.617 RESID 37 (V): H 8.551 8.551 7.716 0.835 RESID 38 (V): N 125.034 125.034 129.527 -4.493 RESID 38 (V): HA 4.277 4.277 4.451 -0.174 RESID 38 (V): CA 59.287 59.287 58.231 1.056 RESID 38 (V): CB 32.568 32.568 30.960 1.608 RESID 38 (V): H 8.668 8.668 9.081 -0.413 RESID 39 (P): HA 4.565 4.565 5.098 -0.533 RESID 39 (P): CA 62.202 62.202 61.381 0.821 RESID 39 (P): CB 32.887 32.887 33.255 -0.368 RESID 40 (K): N 121.622 121.622 121.248 0.374 RESID 40 (K): HA 3.877 3.877 3.897 -0.020 RESID 40 (K): CA 58.950 58.950 58.390 0.560 RESID 40 (K): CB 32.988 32.988 32.189 0.799 RESID 40 (K): H 8.275 8.275 8.318 -0.043 RESID 41 (H): N 114.012 114.012 116.713 -2.701 RESID 41 (H): HA 4.795 4.795 4.706 0.089 RESID 41 (H): CA 54.904 54.904 54.761 0.143 RESID 41 (H): CB 30.835 30.835 28.606 2.229 RESID 41 (H): H 8.040 8.040 7.730 0.310 RESID 42 (G): N 109.068 109.068 108.755 0.313 RESID 42 (G): CA 44.482 44.482 44.789 -0.308 RESID 42 (G): H 7.966 7.966 8.297 -0.331 RESID 43 (K): N 120.287 120.287 118.509 1.778 RESID 43 (K): HA 4.680 4.680 4.100 0.580 RESID 43 (K): CA 54.392 54.392 56.571 -2.179 RESID 43 (K): CB 33.511 33.511 31.575 1.936 RESID 43 (K): H 8.209 8.209 7.663 0.546 RESID 44 (P): HA 5.013 5.013 4.538 0.475 RESID 44 (P): CA 62.744 62.744 63.365 -0.621 RESID 44 (P): CB 33.747 33.747 32.011 1.736 RESID 45 (Y): N 115.140 115.140 121.099 -5.959 RESID 45 (Y): HA 4.897 4.897 4.846 0.051 RESID 45 (Y): CA 56.387 56.387 54.982 1.405 RESID 45 (Y): CB 40.574 40.574 40.210 0.364 RESID 45 (Y): H 8.176 8.176 8.314 -0.138 RESID 46 (F): N 115.001 115.001 120.190 -5.189 RESID 46 (F): HA 5.662 5.662 4.718 0.944 RESID 46 (F): CA 56.395 56.395 57.240 -0.845 RESID 46 (F): CB 43.736 43.736 39.848 3.888 RESID 46 (F): H 8.607 8.607 8.914 -0.307 RESID 47 (L): N 121.747 121.747 126.703 -4.956 RESID 47 (L): HA 5.339 5.339 4.989 0.350 RESID 47 (L): CA 54.116 54.116 53.887 0.229 RESID 47 (L): CB 44.357 44.357 43.361 0.996 RESID 47 (L): H 9.631 9.631 9.176 0.455 RESID 48 (V): N 122.850 122.850 127.704 -4.854 RESID 48 (V): HA 4.476 4.476 4.348 0.128 RESID 48 (V): CA 61.559 61.559 61.578 -0.019 RESID 48 (V): CB 35.232 35.232 32.567 2.665 RESID 48 (V): H 9.334 9.334 9.399 -0.065 RESID 49 (R): N 129.488 129.488 128.707 0.781 RESID 49 (R): HA 3.045 3.045 3.560 -0.515 RESID 49 (R): CA 56.623 56.623 54.274 2.349 RESID 49 (R): CB 31.326 31.326 30.108 1.218 RESID 49 (R): H 8.451 8.451 8.483 -0.032 RESID 50 (A): N 131.016 131.016 129.555 1.461 RESID 50 (A): HA 4.418 4.418 4.312 0.106 RESID 50 (A): CA 51.502 51.502 51.081 0.421 RESID 50 (A): CB 20.364 20.364 20.090 0.274 RESID 50 (A): H 8.524 8.524 7.726 0.798 RESID 51 (D): N 112.516 112.516 119.584 -7.068 RESID 51 (D): HA 4.413 4.413 4.451 -0.038 RESID 51 (D): CA 54.301 54.301 54.797 -0.496 RESID 51 (D): CB 41.710 41.710 40.555 1.155 RESID 51 (D): H 8.597 8.597 8.323 0.274 RESID 52 (G): N 106.147 106.147 110.410 -4.263 RESID 52 (G): CA 45.499 45.499 44.409 1.090 RESID 52 (G): H 8.378 8.378 8.148 0.230 RESID 53 (S): N 115.000 115.000 116.199 -1.199 RESID 53 (S): HA 4.439 4.439 4.476 -0.037 RESID 53 (S): CA 60.282 60.282 58.106 2.176 RESID 53 (S): CB 64.175 64.175 62.931 1.244 RESID 53 (S): H 8.677 8.677 8.624 0.053 RESID 54 (D): N 119.220 119.220 121.343 -2.123 RESID 54 (D): HA 4.595 4.595 4.494 0.101 RESID 54 (D): CA 55.689 55.689 54.696 0.994 RESID 54 (D): CB 41.326 41.326 41.245 0.082 RESID 54 (D): H 8.364 8.364 8.024 0.340 RESID 55 (G): N 107.460 107.460 107.844 -0.384 RESID 55 (G): CA 47.210 47.210 44.976 2.234 RESID 55 (G): H 7.801 7.801 8.530 -0.729 RESID 56 (N): N 116.076 116.076 116.337 -0.261 RESID 56 (N): HA 4.997 4.997 5.039 -0.042 RESID 56 (N): CA 53.235 53.235 51.862 1.373 RESID 56 (N): CB 41.540 41.540 41.208 0.332 RESID 56 (N): H 7.919 7.919 7.729 0.190 RESID 57 (F): N 118.405 118.405 118.918 -0.513 RESID 57 (F): HA 5.043 5.043 5.244 -0.201 RESID 57 (F): CA 56.786 56.786 56.359 0.427 RESID 57 (F): CB 44.374 44.374 43.408 0.966 RESID 57 (F): H 9.203 9.203 8.047 1.156 RESID 58 (I): N 118.503 118.503 120.811 -2.308 RESID 58 (I): HA 4.507 4.507 4.554 -0.047 RESID 58 (I): CA 60.493 60.493 59.075 1.418 RESID 58 (I): CB 42.447 42.447 38.662 3.785 RESID 58 (I): H 9.222 9.222 9.384 -0.162 RESID 59 (R): N 126.283 126.283 128.419 -2.136 RESID 59 (R): HA 5.111 5.111 4.816 0.295 RESID 59 (R): CA 55.839 55.839 56.369 -0.530 RESID 59 (R): CB 32.157 32.157 31.399 0.758 RESID 59 (R): H 9.298 9.298 8.732 0.566 RESID 60 (S): N 119.913 119.913 124.673 -4.760 RESID 60 (S): HA 3.887 3.887 4.319 -0.432 RESID 60 (S): CA 62.373 62.373 60.700 1.673 RESID 60 (S): CB 62.777 62.777 62.940 -0.163 RESID 60 (S): H 9.698 9.698 9.353 0.345 RESID 61 (D): N 117.504 117.504 120.003 -2.499 RESID 61 (D): HA 4.764 4.764 4.569 0.195 RESID 61 (D): CA 53.789 53.789 55.844 -2.055 RESID 61 (D): CB 40.082 40.082 41.357 -1.275 RESID 61 (D): H 8.769 8.769 8.542 0.227 RESID 62 (Q): N 118.595 118.595 117.030 1.565 RESID 62 (Q): HA 4.779 4.779 4.822 -0.043 RESID 62 (Q): CA 54.066 54.066 54.170 -0.104 RESID 62 (Q): CB 30.309 30.309 29.826 0.483 RESID 62 (Q): H 7.467 7.467 7.835 -0.368 RESID 63 (P): HA 4.662 4.662 4.336 0.326 RESID 63 (P): CB 32.293 32.293 31.759 0.534 RESID 64 (D): N 116.697 116.697 116.146 0.551 RESID 64 (D): HA 4.662 4.662 4.542 0.120 RESID 64 (D): CA 54.449 54.449 55.823 -1.374 RESID 64 (D): CB 41.201 41.201 41.001 0.200 RESID 64 (D): H 8.389 8.389 8.603 -0.214 RESID 65 (K): N 119.781 119.781 119.457 0.324 RESID 65 (K): HA 4.547 4.547 4.640 -0.093 RESID 65 (K): CA 55.469 55.469 54.683 0.786 RESID 65 (K): CB 34.796 34.796 34.684 0.112 RESID 65 (K): H 7.592 7.592 7.747 -0.155 RESID 66 (L): N 125.131 125.131 122.980 2.151 RESID 66 (L): HA 4.708 4.708 4.661 0.047 RESID 66 (L): CA 54.496 54.496 54.358 0.138 RESID 66 (L): CB 44.010 44.010 43.007 1.003 RESID 66 (L): H 8.300 8.300 8.402 -0.102 RESID 67 (I): N 124.524 124.524 124.360 0.164 RESID 67 (I): HA 4.447 4.447 4.350 0.097 RESID 67 (I): CA 57.824 57.824 57.845 -0.021 RESID 67 (I): CB 40.744 40.744 37.613 3.131 RESID 67 (I): H 9.427 9.427 9.002 0.425 RESID 68 (P): HA 4.649 4.649 4.410 0.239 RESID 68 (P): CB 32.644 32.644 32.389 0.255 RESID 69 (Q): N 119.126 119.126 118.560 0.566 RESID 69 (Q): HA 3.730 3.730 3.903 -0.173 RESID 69 (Q): CA 59.447 59.447 59.353 0.094 RESID 69 (Q): CB 28.819 28.819 28.544 0.275 RESID 69 (Q): H 8.386 8.386 8.417 -0.031 RESID 70 (W): N 112.076 112.076 114.967 -2.891 RESID 70 (W): HA 4.525 4.525 4.595 -0.070 RESID 70 (W): CA 58.197 58.197 57.677 0.520 RESID 70 (W): CB 28.016 28.016 28.428 -0.412 RESID 70 (W): H 6.972 6.972 7.716 -0.744 RESID 71 (E): N 119.388 119.388 118.578 0.810 RESID 71 (E): HA 4.249 4.249 4.433 -0.184 RESID 71 (E): CA 56.654 56.654 56.605 0.049 RESID 71 (E): CB 30.938 30.938 31.130 -0.192 RESID 71 (E): H 7.386 7.386 7.162 0.224 RESID 72 (I): N 115.759 115.759 118.331 -2.572 RESID 72 (I): HA 3.324 3.324 3.521 -0.197 RESID 72 (I): CA 64.205 64.205 63.726 0.479 RESID 72 (I): CB 38.012 38.012 37.688 0.324 RESID 72 (I): H 6.754 6.754 7.342 -0.588 RESID 73 (F): N 115.942 115.942 117.803 -1.861 RESID 73 (F): HA 4.248 4.248 4.419 -0.171 RESID 73 (F): CA 56.514 56.514 56.187 0.327 RESID 73 (F): CB 38.479 38.479 37.386 1.093 RESID 73 (F): H 7.388 7.388 7.549 -0.161 RESID 74 (S): N 114.787 114.787 115.521 -0.734 RESID 74 (S): HA 4.358 4.358 4.459 -0.101 RESID 74 (S): CA 58.265 58.265 60.317 -2.052 RESID 74 (S): CB 63.783 63.783 64.021 -0.238 RESID 74 (S): H 7.203 7.203 7.756 -0.553 N HA C CA CB H RESID 5 (D): -1.068 -0.099 ----- 0.291 -1.344 -0.131 RESID 6 (A): 1.227 -0.030 ----- -3.949 -0.933 -0.496 RESID 7 (P): ----- -0.194 ----- 0.601 1.330 ----- RESID 8 (S): -4.446 0.024 ----- 0.219 1.616 -0.027 RESID 9 (G): -3.393 ----- ----- 0.557 ----- 0.439 RESID 10 (E): -3.321 0.152 ----- 0.929 0.249 -0.257 RESID 11 (P): ----- -0.251 ----- 1.037 2.537 ----- RESID 12 (D): -3.198 0.233 ----- 0.303 0.928 0.621 RESID 13 (V): -2.084 0.162 ----- -0.150 0.579 0.102 RESID 14 (T): -3.173 0.089 ----- -0.778 2.467 -0.186 RESID 15 (I): -2.464 0.446 ----- -0.066 1.679 -0.066 RESID 16 (R): -2.735 -0.051 ----- 0.987 -0.421 0.258 RESID 17 (Q): 1.032 0.341 ----- -0.135 0.057 -0.116 RESID 18 (E): -0.259 -0.035 ----- 0.102 1.988 -0.061 RESID 19 (G): -2.304 ----- ----- 1.398 ----- 0.178 RESID 20 (D): -1.728 -0.234 ----- 0.106 0.134 0.025 RESID 21 (K): -2.651 -0.461 ----- 0.918 0.218 0.132 RESID 22 (T): -3.642 -0.091 ----- -0.307 1.510 -0.808 RESID 23 (I): -2.990 0.620 ----- -1.403 2.749 0.034 RESID 24 (Q): -3.885 0.043 ----- 0.026 0.428 0.173 RESID 25 (E): -2.185 0.031 ----- -0.033 2.185 0.230 RESID 26 (Y): -2.724 0.086 ----- -0.370 0.518 0.044 RESID 27 (R): -3.708 0.609 ----- -1.020 3.029 -0.565 RESID 28 (V): -5.084 0.015 ----- -2.185 0.736 0.234 RESID 29 (N): 11.843 -0.467 ----- 0.606 -0.408 1.541 RESID 30 (G): -4.905 ----- ----- 0.232 ----- 0.059 RESID 31 (F): 0.651 -0.237 ----- 1.115 0.084 0.363 RESID 32 (L): 1.729 0.077 ----- 0.556 0.052 -0.374 RESID 33 (Y): 5.039 -0.155 ----- -0.210 -1.298 0.201 RESID 34 (A): -1.134 0.360 ----- 1.067 0.452 0.380 RESID 35 (I): -4.358 0.229 ----- -0.258 1.964 0.373 RESID 36 (K): -1.212 -0.349 ----- 0.440 2.400 0.746 RESID 37 (V): -0.215 -0.497 ----- 1.949 -1.617 0.835 RESID 38 (V): -4.493 -0.174 ----- 1.056 1.608 -0.413 RESID 39 (P): ----- -0.533 ----- 0.821 -0.368 ----- RESID 40 (K): 0.374 -0.020 ----- 0.560 0.799 -0.043 RESID 41 (H): -2.701 0.089 ----- 0.143 2.229 0.310 RESID 42 (G): 0.313 ----- ----- -0.308 ----- -0.331 RESID 43 (K): 1.778 0.580 ----- -2.179 1.936 0.546 RESID 44 (P): ----- 0.475 ----- -0.621 1.736 ----- RESID 45 (Y): -5.959 0.051 ----- 1.405 0.364 -0.138 RESID 46 (F): -5.189 0.944 ----- -0.845 3.888 -0.307 RESID 47 (L): -4.956 0.350 ----- 0.229 0.996 0.455 RESID 48 (V): -4.854 0.128 ----- -0.019 2.665 -0.065 RESID 49 (R): 0.781 -0.515 ----- 2.349 1.218 -0.032 RESID 50 (A): 1.461 0.106 ----- 0.421 0.274 0.798 RESID 51 (D): -7.068 -0.038 ----- -0.496 1.155 0.274 RESID 52 (G): -4.263 ----- ----- 1.090 ----- 0.230 RESID 53 (S): -1.199 -0.037 ----- 2.176 1.244 0.053 RESID 54 (D): -2.123 0.101 ----- 0.994 0.082 0.340 RESID 55 (G): -0.384 ----- ----- 2.234 ----- -0.729 RESID 56 (N): -0.261 -0.042 ----- 1.373 0.332 0.190 RESID 57 (F): -0.513 -0.201 ----- 0.427 0.966 1.156 RESID 58 (I): -2.308 -0.047 ----- 1.418 3.785 -0.162 RESID 59 (R): -2.136 0.295 ----- -0.530 0.758 0.566 RESID 60 (S): -4.760 -0.432 ----- 1.673 -0.163 0.345 RESID 61 (D): -2.499 0.195 ----- -2.055 -1.275 0.227 RESID 62 (Q): 1.565 -0.043 ----- -0.104 0.483 -0.368 RESID 63 (P): ----- 0.326 ----- ----- 0.534 ----- RESID 64 (D): 0.551 0.120 ----- -1.374 0.200 -0.214 RESID 65 (K): 0.324 -0.093 ----- 0.786 0.112 -0.155 RESID 66 (L): 2.151 0.047 ----- 0.138 1.003 -0.102 RESID 67 (I): 0.164 0.097 ----- -0.021 3.131 0.425 RESID 68 (P): ----- 0.239 ----- ----- 0.255 ----- RESID 69 (Q): 0.566 -0.173 ----- 0.094 0.275 -0.031 RESID 70 (W): -2.891 -0.070 ----- 0.520 -0.412 -0.744 RESID 71 (E): 0.810 -0.184 ----- 0.049 -0.192 0.224 RESID 72 (I): -2.572 -0.197 ----- 0.479 0.324 -0.588 RESID 73 (F): -1.861 -0.171 ----- 0.327 1.093 -0.161 RESID 74 (S): -0.734 -0.101 ----- -2.052 -0.238 -0.553 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 64 Average Difference: 1.566 +/- 2.905 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 65 Average Difference: -0.019 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 69 Average Difference: -0.211 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.471 ppm Count: 65 Average Difference: -0.847 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 64 Average Difference: -0.076 +/- 0.437 ppm